REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ngs_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFTDIDKLAV STIRILAVDT VSKANSGHPG APLGMAPAAH VLWSQMRMNP DATA SEQUENCE TNPDWINRDR FVLSNGHAVA LLYSMLHLTG YDLSIEDLKQ FRQLGSRTPG DATA SEQUENCE HPEFELPGVE VTTGPLGQGI SNAVGMAMAQ ANLAATYNKP GFTLSDNYTY DATA SEQUENCE VFLGDGCLQE GISSEASSLA GHLKLGNLIA IYDDNKITID GATSISFDED DATA SEQUENCE VAKRYEAYGW EVLYVENGNE DLAGIAKAIA QAKLSKDKPT LIKMTTTIGY DATA SEQUENCE GSLHAGSHSV HGAPLKADDV KQLKSKFGFN PDKSFVVPQE VYDHYQKTIL DATA SEQUENCE KPGVEANNKW NKLFSEYQKK FPELGAELAR RLSGQLPANW ESKLPTYTAK DATA SEQUENCE DSAVATRKLS ETVLEDVYNQ LPELIGGSAD LTPSNLTRWK EALDFQPPSS DATA SEQUENCE GSGNYSGRYI RYGIREHAMG AIMNGISAFG ANYKPYGGTF LNFVSYAAGA DATA SEQUENCE VRLSALSGHP VIWVATHDSI GVGEDGPTHQ PIETLAHFRS LPNIQVWRPA DATA SEQUENCE DGNEVSAAYK NSLESKHTPS IIALSRQNLP QLEGSSIESA SKGGYVLQDV DATA SEQUENCE ANPDIILVAT GSEVSLSVEA AKTLAAKNIK ARVVSLPDFF TFDKQPLEYR DATA SEQUENCE LSVLPDNVPI MSVEVLATTC WGKYAHQSFG IDRFGASGKA PEVFKFFGFT DATA SEQUENCE PEGVAERAQK TIAFYKGDKL ISPLKKAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.647 176.000 -0.589 0.000 1.003 3 Q CA 0.000 55.544 55.803 -0.431 0.000 1.022 3 Q CB 0.000 28.620 28.738 -0.197 0.000 1.108 4 F N 1.603 121.577 119.950 0.041 0.000 2.458 4 F HA 0.774 5.302 4.527 0.002 0.000 0.330 4 F C 1.044 176.854 175.800 0.017 0.000 1.082 4 F CA -0.076 57.951 58.000 0.045 0.000 0.995 4 F CB 2.091 41.120 39.000 0.049 0.000 1.170 4 F HN 0.676 nan 8.300 nan 0.000 0.478 5 T N -3.006 111.659 114.554 0.185 0.000 2.693 5 T HA 0.317 4.668 4.350 0.002 0.000 0.278 5 T C 0.260 174.972 174.700 0.021 0.000 0.994 5 T CA -0.652 61.492 62.100 0.073 0.000 1.033 5 T CB 0.953 69.840 68.868 0.031 0.000 1.342 5 T HN 0.413 nan 8.240 nan 0.000 0.538 6 D N -0.046 120.344 120.400 -0.016 0.000 2.182 6 D HA -0.061 4.580 4.640 0.002 0.000 0.201 6 D C 1.696 177.933 176.300 -0.105 0.000 0.986 6 D CA 0.759 54.729 54.000 -0.050 0.000 0.847 6 D CB -0.278 40.498 40.800 -0.040 0.000 0.942 6 D HN 0.373 nan 8.370 nan 0.000 0.467 7 I N 0.832 121.318 120.570 -0.140 0.000 2.353 7 I HA -0.190 3.981 4.170 0.002 0.000 0.248 7 I C 1.256 177.148 176.117 -0.375 0.000 1.119 7 I CA 1.486 62.627 61.300 -0.265 0.000 1.417 7 I CB -0.162 37.643 38.000 -0.325 0.000 1.078 7 I HN -0.062 nan 8.210 nan 0.000 0.421 8 D N 0.518 120.762 120.400 -0.260 0.000 2.117 8 D HA -0.196 4.445 4.640 0.002 0.000 0.197 8 D C 2.025 178.081 176.300 -0.405 0.000 0.987 8 D CA 1.226 55.088 54.000 -0.230 0.000 0.829 8 D CB -0.046 40.870 40.800 0.195 0.000 0.961 8 D HN 0.424 nan 8.370 nan 0.000 0.460 9 K N 0.257 120.515 120.400 -0.237 0.000 2.155 9 K HA -0.081 4.240 4.320 0.002 0.000 0.203 9 K C 2.090 178.554 176.600 -0.227 0.000 1.052 9 K CA 0.171 56.321 56.287 -0.229 0.000 0.948 9 K CB -0.010 32.410 32.500 -0.133 0.000 0.728 9 K HN 0.002 nan 8.250 nan 0.000 0.448 10 L N 0.944 122.050 121.223 -0.196 0.000 2.093 10 L HA -0.059 4.282 4.340 0.002 0.000 0.208 10 L C 2.141 178.917 176.870 -0.156 0.000 1.085 10 L CA 1.563 56.328 54.840 -0.125 0.000 0.755 10 L CB -0.540 41.452 42.059 -0.112 0.000 0.904 10 L HN 0.077 nan 8.230 nan 0.000 0.435 11 A N -0.996 121.654 122.820 -0.283 0.000 1.908 11 A HA -0.164 4.158 4.320 0.002 0.000 0.218 11 A C 2.258 179.687 177.584 -0.258 0.000 1.181 11 A CA 2.051 53.927 52.037 -0.268 0.000 0.627 11 A CB -1.148 17.616 19.000 -0.394 0.000 0.818 11 A HN 0.298 nan 8.150 nan 0.000 0.445 12 V N -0.040 119.630 119.914 -0.407 0.000 2.490 12 V HA -0.200 3.921 4.120 0.002 0.000 0.250 12 V C 2.699 178.585 176.094 -0.348 0.000 1.061 12 V CA 2.271 64.364 62.300 -0.345 0.000 1.064 12 V CB -0.600 30.997 31.823 -0.377 0.000 0.670 12 V HN 0.567 nan 8.190 nan 0.000 0.461 13 S N -0.702 114.766 115.700 -0.387 0.000 2.406 13 S HA -0.145 4.326 4.470 0.002 0.000 0.228 13 S C 2.060 176.375 174.600 -0.475 0.000 1.020 13 S CA 1.535 59.399 58.200 -0.560 0.000 0.965 13 S CB -0.248 62.667 63.200 -0.476 0.000 0.798 13 S HN 0.651 nan 8.310 nan 0.000 0.488 14 T N 2.736 117.131 114.554 -0.264 0.000 2.788 14 T HA 0.063 4.414 4.350 0.002 0.000 0.268 14 T C 1.687 176.284 174.700 -0.172 0.000 1.044 14 T CA 0.947 62.940 62.100 -0.179 0.000 1.139 14 T CB -0.329 68.549 68.868 0.016 0.000 0.867 14 T HN 0.338 nan 8.240 nan 0.000 0.454 15 I N 0.541 121.022 120.570 -0.147 0.000 2.286 15 I HA -0.115 4.056 4.170 0.002 0.000 0.245 15 I C 2.782 178.813 176.117 -0.143 0.000 1.104 15 I CA 1.165 62.392 61.300 -0.120 0.000 1.397 15 I CB -0.334 37.602 38.000 -0.107 0.000 1.072 15 I HN 0.105 nan 8.210 nan 0.000 0.417 16 R N 0.744 121.140 120.500 -0.174 0.000 2.092 16 R HA -0.069 4.272 4.340 0.002 0.000 0.231 16 R C 2.276 178.516 176.300 -0.099 0.000 1.119 16 R CA 1.327 57.364 56.100 -0.104 0.000 0.970 16 R CB -0.303 29.959 30.300 -0.063 0.000 0.864 16 R HN 0.375 nan 8.270 nan 0.000 0.440 17 I N 0.386 120.840 120.570 -0.193 0.000 2.406 17 I HA -0.209 3.962 4.170 0.002 0.000 0.249 17 I C 2.221 178.193 176.117 -0.243 0.000 1.122 17 I CA 0.470 61.632 61.300 -0.230 0.000 1.431 17 I CB -0.128 37.611 38.000 -0.434 0.000 1.087 17 I HN 0.064 nan 8.210 nan 0.000 0.424 18 L N 1.268 122.362 121.223 -0.215 0.000 2.017 18 L HA -0.148 4.193 4.340 0.002 0.000 0.208 18 L C 2.598 179.340 176.870 -0.213 0.000 1.073 18 L CA 2.141 56.864 54.840 -0.196 0.000 0.745 18 L CB -0.777 41.240 42.059 -0.069 0.000 0.894 18 L HN 0.205 nan 8.230 nan 0.000 0.432 19 A N -1.608 121.117 122.820 -0.160 0.000 1.933 19 A HA -0.138 4.183 4.320 0.002 0.000 0.218 19 A C 2.309 179.798 177.584 -0.158 0.000 1.175 19 A CA 1.848 53.793 52.037 -0.154 0.000 0.628 19 A CB -0.956 17.973 19.000 -0.118 0.000 0.814 19 A HN 0.282 nan 8.150 nan 0.000 0.444 20 V N 0.377 120.202 119.914 -0.148 0.000 2.358 20 V HA -0.202 3.919 4.120 0.002 0.000 0.246 20 V C 2.155 178.142 176.094 -0.179 0.000 1.047 20 V CA 2.227 64.453 62.300 -0.125 0.000 1.035 20 V CB -0.668 31.094 31.823 -0.101 0.000 0.658 20 V HN 0.493 nan 8.190 nan 0.000 0.452 21 D N -0.143 120.065 120.400 -0.321 0.000 2.144 21 D HA -0.139 4.502 4.640 0.002 0.000 0.199 21 D C 2.258 178.284 176.300 -0.456 0.000 0.984 21 D CA 1.874 55.554 54.000 -0.534 0.000 0.834 21 D CB -0.259 39.911 40.800 -1.049 0.000 0.955 21 D HN 0.406 nan 8.370 nan 0.000 0.465 22 T N 0.264 114.624 114.554 -0.324 0.000 2.821 22 T HA -0.064 4.287 4.350 0.002 0.000 0.267 22 T C 2.230 177.005 174.700 0.124 0.000 1.046 22 T CA 0.598 62.715 62.100 0.028 0.000 1.139 22 T CB -0.114 68.705 68.868 -0.081 0.000 0.871 22 T HN -0.010 nan 8.240 nan 0.000 0.454 23 V N 1.344 121.277 119.914 0.032 0.000 2.379 23 V HA -0.102 4.019 4.120 0.002 0.000 0.245 23 V C 2.678 178.852 176.094 0.134 0.000 1.044 23 V CA 1.521 63.915 62.300 0.157 0.000 1.036 23 V CB -0.692 31.175 31.823 0.074 0.000 0.664 23 V HN 0.409 nan 8.190 nan 0.000 0.453 24 S N -0.175 115.558 115.700 0.055 0.000 2.368 24 S HA -0.234 4.237 4.470 0.002 0.000 0.224 24 S C 2.009 176.666 174.600 0.095 0.000 1.029 24 S CA 1.772 60.000 58.200 0.047 0.000 0.988 24 S CB -0.306 62.893 63.200 -0.001 0.000 0.838 24 S HN 0.600 nan 8.310 nan 0.000 0.462 25 K N 1.452 121.946 120.400 0.158 0.000 2.152 25 K HA -0.024 4.297 4.320 0.002 0.000 0.206 25 K C 1.828 178.531 176.600 0.172 0.000 1.048 25 K CA 1.191 57.605 56.287 0.212 0.000 0.933 25 K CB -0.240 32.492 32.500 0.387 0.000 0.721 25 K HN 0.321 nan 8.250 nan 0.000 0.447 26 A N 0.685 123.626 122.820 0.200 0.000 2.178 26 A HA -0.035 4.286 4.320 0.002 0.000 0.211 26 A C 0.670 178.296 177.584 0.070 0.000 1.157 26 A CA 0.589 52.710 52.037 0.140 0.000 0.780 26 A CB -0.417 18.695 19.000 0.187 0.000 0.828 26 A HN 0.678 nan 8.150 nan 0.000 0.476 27 N N -0.649 118.095 118.700 0.074 0.000 2.721 27 N HA -0.183 4.558 4.740 0.002 0.000 0.249 27 N C -0.453 175.060 175.510 0.006 0.000 1.072 27 N CA 0.820 53.889 53.050 0.032 0.000 0.710 27 N CB -0.922 37.577 38.487 0.020 0.000 0.993 27 N HN 0.444 nan 8.380 nan 0.000 0.547 28 S N -1.044 114.666 115.700 0.016 0.000 2.548 28 S HA 0.707 5.178 4.470 0.002 0.000 0.278 28 S C -0.420 174.193 174.600 0.020 0.000 1.150 28 S CA 0.327 58.509 58.200 -0.029 0.000 0.907 28 S CB 1.700 64.859 63.200 -0.068 0.000 1.108 28 S HN 0.901 nan 8.310 nan 0.000 0.459 29 G N 2.826 111.594 108.800 -0.054 0.000 2.359 29 G HA2 0.300 4.261 3.960 0.002 0.000 0.314 29 G HA3 0.300 4.261 3.960 0.002 0.000 0.314 29 G C -2.263 172.513 174.900 -0.206 0.000 1.364 29 G CA -0.909 44.221 45.100 0.051 0.000 0.978 29 G HN 0.823 nan 8.290 nan 0.000 0.615 30 H N 1.383 120.484 119.070 0.051 0.000 2.718 30 H HA 0.488 5.045 4.556 0.002 0.000 0.295 30 H C -1.490 173.842 175.328 0.007 0.000 1.051 30 H CA -1.432 54.597 56.048 -0.030 0.000 1.260 30 H CB 2.144 31.912 29.762 0.011 0.000 1.403 30 H HN 0.325 nan 8.280 nan 0.000 0.488 31 P HA -0.022 nan 4.420 nan 0.000 0.222 31 P C 1.630 178.971 177.300 0.069 0.000 1.157 31 P CA 0.753 63.879 63.100 0.043 0.000 0.816 31 P CB 0.464 32.170 31.700 0.010 0.000 0.813 32 G N 1.574 110.429 108.800 0.092 0.000 2.628 32 G HA2 -0.331 3.631 3.960 0.002 0.000 0.217 32 G HA3 -0.331 3.631 3.960 0.002 0.000 0.217 32 G C 1.857 176.836 174.900 0.131 0.000 1.240 32 G CA 1.795 46.969 45.100 0.123 0.000 0.792 32 G HN 0.338 nan 8.290 nan 0.000 0.593 33 A N 1.543 124.464 122.820 0.167 0.000 1.883 33 A HA 0.009 4.330 4.320 0.002 0.000 0.217 33 A C 0.924 178.548 177.584 0.067 0.000 1.186 33 A CA 2.346 54.457 52.037 0.123 0.000 0.624 33 A CB -1.304 17.782 19.000 0.142 0.000 0.822 33 A HN 0.420 nan 8.150 nan 0.000 0.444 34 P HA -0.166 nan 4.420 nan 0.000 0.216 34 P C 1.500 178.812 177.300 0.019 0.000 1.150 34 P CA 1.024 64.138 63.100 0.025 0.000 0.843 34 P CB -0.231 31.467 31.700 -0.002 0.000 0.787 35 L N -1.341 119.911 121.223 0.047 0.000 2.141 35 L HA -0.027 4.314 4.340 0.002 0.000 0.209 35 L C 2.639 179.554 176.870 0.076 0.000 1.094 35 L CA 1.728 56.615 54.840 0.078 0.000 0.763 35 L CB -1.228 40.904 42.059 0.122 0.000 0.908 35 L HN 0.070 nan 8.230 nan 0.000 0.437 36 G N -1.165 107.667 108.800 0.054 0.000 2.539 36 G HA2 -0.065 3.896 3.960 0.002 0.000 0.215 36 G HA3 -0.065 3.896 3.960 0.002 0.000 0.215 36 G C 1.482 176.334 174.900 -0.079 0.000 1.141 36 G CA -0.071 45.031 45.100 0.002 0.000 0.806 36 G HN 0.153 nan 8.290 nan 0.000 0.533 37 M N 0.867 120.430 119.600 -0.063 0.000 2.428 37 M HA 0.273 4.754 4.480 0.002 0.000 0.239 37 M C 2.612 178.891 176.300 -0.035 0.000 1.121 37 M CA 0.185 55.422 55.300 -0.105 0.000 1.019 37 M CB 0.449 32.976 32.600 -0.121 0.000 1.485 37 M HN 0.286 nan 8.290 nan 0.000 0.484 38 A N 1.811 124.603 122.820 -0.046 0.000 1.883 38 A HA -0.080 4.241 4.320 0.002 0.000 0.217 38 A C -0.429 177.123 177.584 -0.052 0.000 1.186 38 A CA 1.483 53.488 52.037 -0.053 0.000 0.624 38 A CB -1.740 17.204 19.000 -0.093 0.000 0.822 38 A HN 0.269 nan 8.150 nan 0.000 0.444 39 P HA -0.130 nan 4.420 nan 0.000 0.215 39 P C 1.799 179.081 177.300 -0.030 0.000 1.153 39 P CA 1.976 65.008 63.100 -0.113 0.000 0.853 39 P CB -0.117 31.466 31.700 -0.195 0.000 0.788 40 A N -0.107 122.700 122.820 -0.023 0.000 1.902 40 A HA -0.153 4.169 4.320 0.002 0.000 0.217 40 A C 2.300 180.036 177.584 0.254 0.000 1.181 40 A CA 2.203 54.277 52.037 0.062 0.000 0.623 40 A CB -1.624 17.336 19.000 -0.066 0.000 0.818 40 A HN 0.189 nan 8.150 nan 0.000 0.443 41 A N -0.741 122.254 122.820 0.291 0.000 1.858 41 A HA -0.193 4.129 4.320 0.002 0.000 0.216 41 A C 2.029 179.669 177.584 0.093 0.000 1.190 41 A CA 2.215 54.370 52.037 0.195 0.000 0.617 41 A CB -1.072 17.902 19.000 -0.043 0.000 0.827 41 A HN 0.781 nan 8.150 nan 0.000 0.443 42 H N -0.162 118.910 119.070 0.003 0.000 2.265 42 H HA -0.145 4.412 4.556 0.001 0.000 0.295 42 H C 1.867 177.286 175.328 0.152 0.000 1.084 42 H CA 2.498 58.598 56.048 0.087 0.000 1.261 42 H CB -0.440 29.349 29.762 0.045 0.000 1.360 42 H HN 0.107 nan 8.280 nan 0.000 0.487 43 V N 0.410 120.355 119.914 0.051 0.000 2.287 43 V HA -0.255 3.866 4.120 0.002 0.000 0.248 43 V C 2.667 178.785 176.094 0.040 0.000 1.053 43 V CA 1.797 64.112 62.300 0.025 0.000 1.027 43 V CB -0.904 30.919 31.823 -0.000 0.000 0.646 43 V HN 0.426 nan 8.190 nan 0.000 0.447 44 L N -0.693 120.566 121.223 0.061 0.000 1.976 44 L HA -0.119 4.222 4.340 0.002 0.000 0.209 44 L C 2.104 178.918 176.870 -0.094 0.000 1.071 44 L CA 2.077 56.887 54.840 -0.051 0.000 0.746 44 L CB -0.935 41.130 42.059 0.011 0.000 0.890 44 L HN 0.391 nan 8.230 nan 0.000 0.432 45 W N 0.089 121.230 121.300 -0.265 0.000 2.342 45 W HA -0.133 4.528 4.660 0.001 0.000 0.297 45 W C 2.858 179.293 176.519 -0.140 0.000 1.213 45 W CA 1.599 58.795 57.345 -0.249 0.000 1.251 45 W CB -1.202 28.080 29.460 -0.296 0.000 1.136 45 W HN 0.140 nan 8.180 nan 0.000 0.526 46 S N -0.825 114.932 115.700 0.095 0.000 2.442 46 S HA -0.182 4.289 4.470 0.002 0.000 0.236 46 S C 1.732 176.352 174.600 0.032 0.000 1.007 46 S CA 1.323 59.560 58.200 0.063 0.000 0.965 46 S CB -0.243 62.952 63.200 -0.008 0.000 0.773 46 S HN 0.314 nan 8.310 nan 0.000 0.504 47 Q N 0.279 120.078 119.800 -0.002 0.000 2.247 47 Q HA 0.263 4.604 4.340 0.002 0.000 0.211 47 Q C -0.026 175.966 176.000 -0.013 0.000 0.861 47 Q CA -0.030 55.768 55.803 -0.008 0.000 0.949 47 Q CB 0.138 28.868 28.738 -0.013 0.000 1.115 47 Q HN 0.466 nan 8.270 nan 0.000 0.507 48 M N 1.380 120.948 119.600 -0.053 0.000 2.249 48 M HA 0.281 4.763 4.480 0.002 0.000 0.351 48 M C 0.097 176.418 176.300 0.035 0.000 1.180 48 M CA -0.234 55.058 55.300 -0.014 0.000 1.127 48 M CB 1.209 33.698 32.600 -0.186 0.000 1.546 48 M HN -0.150 nan 8.290 nan 0.000 0.461 49 R N 4.572 125.126 120.500 0.090 0.000 2.204 49 R HA 0.551 4.892 4.340 0.002 0.000 0.341 49 R C -1.476 174.915 176.300 0.151 0.000 1.035 49 R CA -0.011 56.173 56.100 0.141 0.000 0.887 49 R CB 0.312 30.704 30.300 0.154 0.000 1.114 49 R HN 0.721 nan 8.270 nan 0.000 0.473 50 M N 1.628 121.342 119.600 0.189 0.000 2.534 50 M HA 0.377 4.858 4.480 0.002 0.000 0.280 50 M C -1.395 175.000 176.300 0.159 0.000 1.217 50 M CA -1.123 54.299 55.300 0.203 0.000 0.893 50 M CB 1.905 34.547 32.600 0.070 0.000 1.730 50 M HN 0.152 nan 8.290 nan 0.000 0.483 51 N N 1.611 120.400 118.700 0.149 0.000 2.621 51 N HA 0.495 5.237 4.740 0.002 0.000 0.237 51 N C -2.413 172.992 175.510 -0.176 0.000 0.997 51 N CA -2.144 50.882 53.050 -0.039 0.000 0.918 51 N CB 1.428 39.846 38.487 -0.115 0.000 1.122 51 N HN 0.384 nan 8.380 nan 0.000 0.510 52 P HA -0.106 nan 4.420 nan 0.000 0.220 52 P C 0.808 177.773 177.300 -0.559 0.000 1.144 52 P CA 1.454 63.988 63.100 -0.943 0.000 0.800 52 P CB 0.199 31.439 31.700 -0.767 0.000 0.772 53 T N -6.333 108.055 114.554 -0.277 0.000 3.100 53 T HA 0.033 4.384 4.350 0.002 0.000 0.253 53 T C 0.686 175.326 174.700 -0.100 0.000 1.118 53 T CA 0.042 62.046 62.100 -0.161 0.000 1.058 53 T CB -0.463 68.331 68.868 -0.123 0.000 0.953 53 T HN 0.062 nan 8.240 nan 0.000 0.515 54 N N 1.268 119.916 118.700 -0.087 0.000 2.710 54 N HA 0.228 4.969 4.740 0.002 0.000 0.244 54 N C -2.878 172.664 175.510 0.054 0.000 1.321 54 N CA -1.365 51.673 53.050 -0.020 0.000 0.758 54 N CB 1.888 40.346 38.487 -0.047 0.000 1.284 54 N HN -0.028 nan 8.380 nan 0.000 0.530 55 P HA 0.116 nan 4.420 nan 0.000 0.242 55 P C -0.002 177.357 177.300 0.098 0.000 1.197 55 P CA 0.636 63.853 63.100 0.195 0.000 0.765 55 P CB 0.388 32.270 31.700 0.304 0.000 0.936 56 D N -2.808 117.627 120.400 0.058 0.000 2.379 56 D HA 0.009 4.650 4.640 0.002 0.000 0.208 56 D C 0.120 176.405 176.300 -0.025 0.000 1.065 56 D CA -0.262 53.738 54.000 -0.001 0.000 0.848 56 D CB -0.336 40.463 40.800 -0.002 0.000 0.949 56 D HN 0.094 nan 8.370 nan 0.000 0.509 57 W N 2.060 123.230 121.300 -0.217 0.000 2.476 57 W HA -0.095 4.566 4.660 0.003 0.000 0.338 57 W C 1.277 177.520 176.519 -0.460 0.000 1.328 57 W CA -0.833 56.297 57.345 -0.359 0.000 1.300 57 W CB 0.119 29.388 29.460 -0.319 0.000 1.252 57 W HN -0.096 nan 8.180 nan 0.000 0.568 58 I N 5.188 125.398 120.570 -0.601 0.000 2.361 58 I HA -0.273 3.899 4.170 0.002 0.000 0.251 58 I C 1.729 177.277 176.117 -0.947 0.000 1.133 58 I CA 1.700 62.559 61.300 -0.736 0.000 1.413 58 I CB -0.518 37.139 38.000 -0.572 0.000 1.073 58 I HN 0.568 nan 8.210 nan 0.000 0.424 59 N N 0.727 118.490 118.700 -1.560 0.000 2.327 59 N HA 0.033 4.774 4.740 0.002 0.000 0.231 59 N C 0.109 174.698 175.510 -1.534 0.000 1.130 59 N CA -0.232 51.989 53.050 -1.383 0.000 0.845 59 N CB -0.131 37.605 38.487 -1.251 0.000 1.073 59 N HN 0.303 nan 8.380 nan 0.000 0.496 60 R N -0.308 119.452 120.500 -1.234 0.000 2.490 60 R HA 0.169 4.510 4.340 0.002 0.000 0.280 60 R C -0.929 175.139 176.300 -0.387 0.000 1.077 60 R CA -0.352 55.333 56.100 -0.692 0.000 1.065 60 R CB 0.448 30.582 30.300 -0.276 0.000 1.003 60 R HN -0.029 nan 8.270 nan 0.000 0.470 61 D N 2.436 122.714 120.400 -0.203 0.000 2.424 61 D HA 0.104 4.745 4.640 0.002 0.000 0.244 61 D C -0.138 176.127 176.300 -0.059 0.000 1.134 61 D CA 0.279 54.236 54.000 -0.073 0.000 0.881 61 D CB 0.781 41.638 40.800 0.096 0.000 1.191 61 D HN 0.351 nan 8.370 nan 0.000 0.445 62 R N 1.446 121.919 120.500 -0.043 0.000 2.532 62 R HA 0.527 4.868 4.340 0.002 0.000 0.295 62 R C -0.680 175.684 176.300 0.107 0.000 0.968 62 R CA -0.857 55.240 56.100 -0.006 0.000 0.916 62 R CB 1.577 31.855 30.300 -0.036 0.000 1.124 62 R HN 0.357 nan 8.270 nan 0.000 0.463 63 F N 2.468 122.370 119.950 -0.080 0.000 2.518 63 F HA 0.454 4.983 4.527 0.003 0.000 0.323 63 F C -1.315 174.465 175.800 -0.033 0.000 1.129 63 F CA -0.800 57.162 58.000 -0.064 0.000 0.920 63 F CB 1.390 40.250 39.000 -0.234 0.000 1.160 63 F HN 0.127 nan 8.300 nan 0.000 0.440 64 V N 7.157 126.626 119.914 -0.742 0.000 2.459 64 V HA 0.352 4.473 4.120 0.002 0.000 0.295 64 V C -0.743 174.849 176.094 -0.837 0.000 1.029 64 V CA -0.790 61.162 62.300 -0.579 0.000 0.874 64 V CB 1.661 33.337 31.823 -0.245 0.000 0.985 64 V HN 0.695 nan 8.190 nan 0.000 0.438 65 L N 4.334 125.252 121.223 -0.510 0.000 2.352 65 L HA 0.369 4.710 4.340 0.002 0.000 0.272 65 L C 1.454 178.261 176.870 -0.105 0.000 1.109 65 L CA 0.818 55.497 54.840 -0.269 0.000 0.952 65 L CB 0.938 42.970 42.059 -0.044 0.000 1.314 65 L HN 0.733 nan 8.230 nan 0.000 0.427 66 S N 3.008 118.664 115.700 -0.072 0.000 2.370 66 S HA -0.162 4.309 4.470 0.002 0.000 0.226 66 S C 0.979 175.568 174.600 -0.018 0.000 1.033 66 S CA 1.493 59.675 58.200 -0.031 0.000 1.011 66 S CB -0.415 62.779 63.200 -0.010 0.000 0.852 66 S HN 0.905 nan 8.310 nan 0.000 0.457 67 N N 0.558 119.243 118.700 -0.025 0.000 2.971 67 N HA 0.244 4.985 4.740 0.002 0.000 0.294 67 N C 1.092 176.458 175.510 -0.240 0.000 1.210 67 N CA 0.197 53.169 53.050 -0.130 0.000 1.157 67 N CB 0.534 38.921 38.487 -0.167 0.000 1.450 67 N HN 0.266 nan 8.380 nan 0.000 0.527 68 G N 1.921 110.680 108.800 -0.067 0.000 2.507 68 G HA2 -0.387 3.574 3.960 0.002 0.000 0.221 68 G HA3 -0.387 3.574 3.960 0.002 0.000 0.221 68 G C 1.358 176.300 174.900 0.070 0.000 1.119 68 G CA 0.932 46.052 45.100 0.035 0.000 0.751 68 G HN 0.866 nan 8.290 nan 0.000 0.574 69 H N -0.050 119.076 119.070 0.093 0.000 2.489 69 H HA 0.144 4.701 4.556 0.002 0.000 0.295 69 H C 2.133 177.350 175.328 -0.184 0.000 1.082 69 H CA 0.951 56.881 56.048 -0.196 0.000 1.295 69 H CB -0.476 28.941 29.762 -0.574 0.000 1.380 69 H HN 0.333 nan 8.280 nan 0.000 0.548 70 A N 2.073 124.721 122.820 -0.286 0.000 2.291 70 A HA 0.233 4.554 4.320 0.002 0.000 0.220 70 A C 2.376 179.892 177.584 -0.113 0.000 1.262 70 A CA 0.395 52.360 52.037 -0.120 0.000 0.867 70 A CB -0.823 18.109 19.000 -0.114 0.000 0.888 70 A HN 0.336 nan 8.150 nan 0.000 0.487 71 V N -1.687 118.131 119.914 -0.159 0.000 2.370 71 V HA -0.364 3.757 4.120 0.002 0.000 0.252 71 V C 2.644 178.456 176.094 -0.470 0.000 1.068 71 V CA 2.069 64.154 62.300 -0.359 0.000 1.061 71 V CB -1.840 29.684 31.823 -0.498 0.000 0.656 71 V HN 0.558 nan 8.190 nan 0.000 0.455 72 A N 0.574 123.179 122.820 -0.358 0.000 1.986 72 A HA -0.204 4.118 4.320 0.002 0.000 0.220 72 A C 2.189 179.648 177.584 -0.209 0.000 1.171 72 A CA 2.363 54.177 52.037 -0.373 0.000 0.640 72 A CB -0.591 18.195 19.000 -0.356 0.000 0.811 72 A HN 0.612 nan 8.150 nan 0.000 0.451 73 L N -1.039 120.089 121.223 -0.158 0.000 2.044 73 L HA -0.033 4.308 4.340 0.002 0.000 0.205 73 L C 2.209 178.975 176.870 -0.173 0.000 1.075 73 L CA 1.941 56.707 54.840 -0.123 0.000 0.747 73 L CB -0.502 41.537 42.059 -0.033 0.000 0.903 73 L HN 0.330 nan 8.230 nan 0.000 0.435 74 L N -1.207 119.923 121.223 -0.154 0.000 2.017 74 L HA -0.214 4.127 4.340 0.002 0.000 0.208 74 L C 2.333 179.174 176.870 -0.048 0.000 1.073 74 L CA 1.884 56.655 54.840 -0.116 0.000 0.745 74 L CB -1.021 41.018 42.059 -0.033 0.000 0.894 74 L HN 0.293 nan 8.230 nan 0.000 0.432 75 Y N -0.252 119.999 120.300 -0.083 0.000 2.224 75 Y HA -0.131 4.420 4.550 0.002 0.000 0.289 75 Y C 2.879 178.741 175.900 -0.064 0.000 1.146 75 Y CA 0.949 59.014 58.100 -0.059 0.000 1.182 75 Y CB -1.346 37.071 38.460 -0.071 0.000 0.983 75 Y HN 0.230 nan 8.280 nan 0.000 0.524 76 S N -0.429 115.295 115.700 0.040 0.000 2.359 76 S HA -0.200 4.271 4.470 0.002 0.000 0.224 76 S C 2.120 176.672 174.600 -0.081 0.000 1.035 76 S CA 1.471 59.672 58.200 0.001 0.000 1.018 76 S CB -0.279 62.880 63.200 -0.068 0.000 0.876 76 S HN 0.279 nan 8.310 nan 0.000 0.448 77 M N 1.115 120.520 119.600 -0.325 0.000 2.108 77 M HA -0.022 4.459 4.480 0.002 0.000 0.261 77 M C 2.092 178.175 176.300 -0.362 0.000 1.066 77 M CA 1.311 56.214 55.300 -0.661 0.000 1.107 77 M CB -1.682 29.944 32.600 -1.624 0.000 1.356 77 M HN 0.282 nan 8.290 nan 0.000 0.406 78 L N -1.216 119.922 121.223 -0.142 0.000 2.042 78 L HA -0.273 4.068 4.340 0.002 0.000 0.210 78 L C 2.666 179.684 176.870 0.246 0.000 1.076 78 L CA 1.648 56.562 54.840 0.124 0.000 0.749 78 L CB -0.839 41.285 42.059 0.108 0.000 0.893 78 L HN 0.366 nan 8.230 nan 0.000 0.432 79 H N 0.129 119.264 119.070 0.109 0.000 2.307 79 H HA -0.098 4.459 4.556 0.002 0.000 0.303 79 H C 2.159 177.610 175.328 0.204 0.000 1.073 79 H CA 1.520 57.660 56.048 0.153 0.000 1.338 79 H CB -0.131 29.716 29.762 0.142 0.000 1.389 79 H HN 0.117 nan 8.280 nan 0.000 0.503 80 L N 0.120 121.329 121.223 -0.022 0.000 2.042 80 L HA -0.142 4.199 4.340 0.002 0.000 0.210 80 L C 2.372 179.261 176.870 0.031 0.000 1.076 80 L CA 1.848 56.695 54.840 0.011 0.000 0.749 80 L CB -0.755 41.326 42.059 0.036 0.000 0.893 80 L HN 0.532 nan 8.230 nan 0.000 0.432 81 T N -3.368 111.139 114.554 -0.080 0.000 3.148 81 T HA 0.245 4.596 4.350 0.002 0.000 0.253 81 T C 1.293 176.033 174.700 0.067 0.000 1.134 81 T CA 0.426 62.517 62.100 -0.015 0.000 1.051 81 T CB 0.353 69.254 68.868 0.054 0.000 0.959 81 T HN 0.525 nan 8.240 nan 0.000 0.525 82 G N -0.018 108.814 108.800 0.053 0.000 2.134 82 G HA2 -0.201 3.761 3.960 0.002 0.000 0.209 82 G HA3 -0.201 3.761 3.960 0.002 0.000 0.209 82 G C -0.165 174.710 174.900 -0.040 0.000 0.993 82 G CA -0.256 44.833 45.100 -0.018 0.000 0.669 82 G HN 0.570 nan 8.290 nan 0.000 0.519 83 Y N 0.061 120.396 120.300 0.058 0.000 2.282 83 Y HA 0.467 5.019 4.550 0.002 0.000 0.335 83 Y C 1.085 177.025 175.900 0.067 0.000 1.335 83 Y CA 0.109 58.253 58.100 0.073 0.000 1.529 83 Y CB 0.463 38.991 38.460 0.113 0.000 1.429 83 Y HN 0.058 nan 8.280 nan 0.000 0.563 84 D N 1.552 122.103 120.400 0.252 0.000 2.600 84 D HA 0.212 4.853 4.640 0.002 0.000 0.226 84 D C -1.707 174.676 176.300 0.138 0.000 1.119 84 D CA 0.325 54.413 54.000 0.146 0.000 1.051 84 D CB -0.914 39.949 40.800 0.105 0.000 1.106 84 D HN 0.250 nan 8.370 nan 0.000 0.491 85 L N 2.216 123.542 121.223 0.172 0.000 2.596 85 L HA 0.325 4.666 4.340 0.002 0.000 0.265 85 L C -0.475 176.509 176.870 0.190 0.000 0.962 85 L CA -0.417 54.501 54.840 0.129 0.000 0.891 85 L CB 1.448 43.585 42.059 0.129 0.000 1.248 85 L HN 0.164 nan 8.230 nan 0.000 0.410 86 S N 4.048 119.777 115.700 0.049 0.000 2.713 86 S HA 0.526 4.997 4.470 0.002 0.000 0.283 86 S C 1.365 175.810 174.600 -0.258 0.000 1.161 86 S CA -0.958 57.222 58.200 -0.034 0.000 0.999 86 S CB 1.160 64.355 63.200 -0.008 0.000 1.039 86 S HN 0.466 nan 8.310 nan 0.000 0.548 87 I N 0.480 120.833 120.570 -0.361 0.000 2.361 87 I HA -0.119 4.052 4.170 0.002 0.000 0.251 87 I C 2.472 178.432 176.117 -0.263 0.000 1.133 87 I CA 1.490 62.600 61.300 -0.317 0.000 1.413 87 I CB -1.508 36.388 38.000 -0.173 0.000 1.073 87 I HN 0.777 nan 8.210 nan 0.000 0.424 88 E N 1.221 121.309 120.200 -0.187 0.000 2.077 88 E HA -0.202 4.149 4.350 0.002 0.000 0.193 88 E C 1.753 178.264 176.600 -0.148 0.000 0.989 88 E CA 1.248 57.546 56.400 -0.170 0.000 0.800 88 E CB 0.038 29.675 29.700 -0.105 0.000 0.746 88 E HN 0.343 nan 8.360 nan 0.000 0.452 89 D N -0.116 120.212 120.400 -0.121 0.000 2.117 89 D HA -0.149 4.492 4.640 0.002 0.000 0.197 89 D C 1.936 178.185 176.300 -0.085 0.000 0.987 89 D CA 0.829 54.770 54.000 -0.099 0.000 0.829 89 D CB -0.163 40.575 40.800 -0.105 0.000 0.961 89 D HN 0.250 nan 8.370 nan 0.000 0.460 90 L N 0.379 121.546 121.223 -0.094 0.000 2.131 90 L HA -0.115 4.226 4.340 0.002 0.000 0.210 90 L C 2.066 178.975 176.870 0.065 0.000 1.092 90 L CA 0.976 55.827 54.840 0.017 0.000 0.759 90 L CB -0.328 41.786 42.059 0.091 0.000 0.903 90 L HN -0.036 nan 8.230 nan 0.000 0.435 91 K N 0.097 120.388 120.400 -0.182 0.000 2.555 91 K HA -0.096 4.225 4.320 0.002 0.000 0.193 91 K C 0.843 177.421 176.600 -0.038 0.000 1.032 91 K CA 0.607 56.735 56.287 -0.264 0.000 1.004 91 K CB 0.082 32.282 32.500 -0.500 0.000 0.804 91 K HN 0.411 nan 8.250 nan 0.000 0.496 92 Q N -0.032 119.783 119.800 0.024 0.000 2.141 92 Q HA 0.125 4.466 4.340 0.002 0.000 0.248 92 Q C -0.808 175.264 176.000 0.121 0.000 0.834 92 Q CA -0.523 55.307 55.803 0.047 0.000 1.096 92 Q CB 0.359 29.096 28.738 -0.002 0.000 1.189 92 Q HN 0.106 nan 8.270 nan 0.000 0.471 93 F N 1.580 121.553 119.950 0.037 0.000 2.607 93 F HA -0.010 4.519 4.527 0.002 0.000 0.374 93 F C 0.980 176.826 175.800 0.076 0.000 1.104 93 F CA 0.626 58.677 58.000 0.085 0.000 1.296 93 F CB 0.300 39.389 39.000 0.149 0.000 1.085 93 F HN 0.215 nan 8.300 nan 0.000 0.584 94 R N 0.696 120.923 120.500 -0.455 0.000 4.000 94 R HA -0.225 4.116 4.340 0.002 0.000 0.362 94 R C -0.521 175.680 176.300 -0.166 0.000 1.183 94 R CA 1.077 56.920 56.100 -0.428 0.000 1.011 94 R CB -1.284 28.621 30.300 -0.659 0.000 1.501 94 R HN 0.599 nan 8.270 nan 0.000 0.553 95 Q N 0.668 120.423 119.800 -0.076 0.000 2.243 95 Q HA 0.221 4.562 4.340 0.002 0.000 0.252 95 Q C -0.154 175.833 176.000 -0.022 0.000 0.909 95 Q CA -0.872 54.910 55.803 -0.035 0.000 0.922 95 Q CB 1.113 29.845 28.738 -0.010 0.000 1.215 95 Q HN 0.137 nan 8.270 nan 0.000 0.427 96 L N 2.093 123.306 121.223 -0.017 0.000 2.700 96 L HA 0.141 4.483 4.340 0.002 0.000 0.272 96 L C 1.081 177.949 176.870 -0.003 0.000 1.176 96 L CA 2.063 56.898 54.840 -0.007 0.000 0.961 96 L CB -0.454 41.602 42.059 -0.005 0.000 1.249 96 L HN 0.928 nan 8.230 nan 0.000 0.487 97 G N 2.001 110.802 108.800 0.002 0.000 2.194 97 G HA2 -0.269 3.692 3.960 0.002 0.000 0.236 97 G HA3 -0.269 3.692 3.960 0.002 0.000 0.236 97 G C 0.361 175.261 174.900 -0.000 0.000 0.987 97 G CA 0.293 45.395 45.100 0.002 0.000 0.635 97 G HN 1.098 nan 8.290 nan 0.000 0.520 98 S N -0.589 115.111 115.700 -0.000 0.000 2.617 98 S HA 0.560 5.031 4.470 0.002 0.000 0.259 98 S C 1.031 175.628 174.600 -0.006 0.000 1.301 98 S CA 0.294 58.492 58.200 -0.005 0.000 0.984 98 S CB 1.239 64.442 63.200 0.005 0.000 0.954 98 S HN 0.372 nan 8.310 nan 0.000 0.572 99 R N -0.089 120.391 120.500 -0.033 0.000 2.334 99 R HA 0.140 4.481 4.340 0.002 0.000 0.220 99 R C 0.029 176.258 176.300 -0.118 0.000 0.917 99 R CA 0.483 56.552 56.100 -0.052 0.000 1.073 99 R CB 0.059 30.318 30.300 -0.067 0.000 1.056 99 R HN 0.851 nan 8.270 nan 0.000 0.506 100 T N -0.114 114.394 114.554 -0.077 0.000 3.427 100 T HA 0.296 4.647 4.350 0.002 0.000 0.306 100 T C -2.484 172.382 174.700 0.277 0.000 1.733 100 T CA -1.933 60.132 62.100 -0.060 0.000 1.599 100 T CB 1.051 69.893 68.868 -0.044 0.000 0.964 100 T HN -0.092 nan 8.240 nan 0.000 0.701 101 P HA 0.185 nan 4.420 nan 0.000 0.272 101 P C 1.361 178.768 177.300 0.178 0.000 1.240 101 P CA -0.148 63.055 63.100 0.171 0.000 0.791 101 P CB 0.596 32.401 31.700 0.176 0.000 0.978 102 G N -0.202 108.563 108.800 -0.058 0.000 2.501 102 G HA2 -0.147 3.814 3.960 0.002 0.000 0.220 102 G HA3 -0.147 3.814 3.960 0.002 0.000 0.220 102 G C 0.077 174.816 174.900 -0.269 0.000 1.114 102 G CA 0.959 45.931 45.100 -0.212 0.000 0.757 102 G HN 0.638 nan 8.290 nan 0.000 0.559 103 H N -0.916 118.251 119.070 0.162 0.000 2.894 103 H HA 0.371 4.929 4.556 0.002 0.000 0.367 103 H C -2.487 172.927 175.328 0.142 0.000 1.144 103 H CA -1.632 54.489 56.048 0.121 0.000 1.180 103 H CB 2.624 32.441 29.762 0.091 0.000 1.758 103 H HN -0.106 nan 8.280 nan 0.000 0.541 104 P HA -0.021 nan 4.420 nan 0.000 0.264 104 P C -0.723 176.711 177.300 0.225 0.000 1.193 104 P CA 0.214 63.430 63.100 0.193 0.000 0.763 104 P CB 1.059 32.819 31.700 0.099 0.000 0.810 105 E N 1.880 122.230 120.200 0.249 0.000 2.199 105 E HA 0.130 4.481 4.350 0.002 0.000 0.265 105 E C 0.489 177.247 176.600 0.263 0.000 0.882 105 E CA -0.692 55.847 56.400 0.232 0.000 0.759 105 E CB 0.749 30.566 29.700 0.195 0.000 1.148 105 E HN 0.279 nan 8.360 nan 0.000 0.412 106 F N 3.822 123.830 119.950 0.096 0.000 2.079 106 F HA -0.368 4.160 4.527 0.002 0.000 0.296 106 F C 1.953 177.800 175.800 0.078 0.000 1.084 106 F CA 2.572 60.625 58.000 0.089 0.000 1.236 106 F CB -0.093 38.934 39.000 0.046 0.000 0.984 106 F HN 0.691 nan 8.300 nan 0.000 0.488 107 E N 0.038 120.237 120.200 -0.002 0.000 2.187 107 E HA -0.249 4.102 4.350 0.002 0.000 0.199 107 E C 0.719 177.257 176.600 -0.104 0.000 1.004 107 E CA 0.838 57.148 56.400 -0.151 0.000 0.813 107 E CB -0.348 29.339 29.700 -0.021 0.000 0.736 107 E HN 0.344 nan 8.360 nan 0.000 0.468 108 L N 1.027 122.251 121.223 0.002 0.000 2.375 108 L HA 0.304 4.646 4.340 0.002 0.000 0.271 108 L C -2.446 174.439 176.870 0.025 0.000 1.107 108 L CA -2.024 52.833 54.840 0.027 0.000 0.806 108 L CB 1.093 43.205 42.059 0.089 0.000 1.146 108 L HN -0.201 nan 8.230 nan 0.000 0.447 109 P HA 0.316 nan 4.420 nan 0.000 0.271 109 P C 0.281 177.606 177.300 0.041 0.000 1.220 109 P CA 0.660 63.806 63.100 0.076 0.000 0.768 109 P CB 1.000 32.782 31.700 0.136 0.000 0.848 110 G N 1.702 110.496 108.800 -0.010 0.000 2.232 110 G HA2 -0.193 3.768 3.960 0.002 0.000 0.226 110 G HA3 -0.193 3.768 3.960 0.002 0.000 0.226 110 G C -0.079 174.803 174.900 -0.030 0.000 0.996 110 G CA -0.273 44.671 45.100 -0.260 0.000 0.626 110 G HN 0.505 nan 8.290 nan 0.000 0.509 111 V N 2.332 122.292 119.914 0.076 0.000 2.333 111 V HA 0.400 4.521 4.120 0.002 0.000 0.274 111 V C 1.158 177.377 176.094 0.208 0.000 1.028 111 V CA -0.400 61.996 62.300 0.160 0.000 0.851 111 V CB 1.528 33.472 31.823 0.202 0.000 1.000 111 V HN 0.285 nan 8.190 nan 0.000 0.456 112 E N 3.346 123.662 120.200 0.193 0.000 2.285 112 E HA 0.006 4.357 4.350 0.002 0.000 0.194 112 E C 0.370 177.143 176.600 0.289 0.000 0.997 112 E CA 0.840 57.373 56.400 0.221 0.000 0.845 112 E CB 0.525 30.287 29.700 0.103 0.000 0.782 112 E HN 0.696 nan 8.360 nan 0.000 0.491 113 V N -2.847 117.209 119.914 0.237 0.000 3.225 113 V HA 0.360 4.481 4.120 0.002 0.000 0.293 113 V C -0.320 175.884 176.094 0.183 0.000 1.405 113 V CA -1.052 61.345 62.300 0.161 0.000 1.038 113 V CB 1.577 33.410 31.823 0.017 0.000 1.123 113 V HN -0.008 nan 8.190 nan 0.000 0.447 114 T N 1.054 115.713 114.554 0.175 0.000 2.856 114 T HA 0.785 5.137 4.350 0.002 0.000 0.292 114 T C 0.036 174.798 174.700 0.103 0.000 0.980 114 T CA 0.568 62.765 62.100 0.162 0.000 1.091 114 T CB 0.929 69.899 68.868 0.170 0.000 0.936 114 T HN 1.976 nan 8.240 nan 0.000 0.503 115 T N 0.437 115.049 114.554 0.096 0.000 2.865 115 T HA 0.839 5.190 4.350 0.002 0.000 0.294 115 T C 0.659 175.382 174.700 0.038 0.000 1.119 115 T CA -0.182 61.949 62.100 0.053 0.000 1.007 115 T CB 1.600 70.487 68.868 0.032 0.000 1.225 115 T HN 1.171 nan 8.240 nan 0.000 0.515 116 G N 0.282 109.054 108.800 -0.046 0.000 4.366 116 G HA2 0.176 4.138 3.960 0.002 0.000 0.194 116 G HA3 0.176 4.138 3.960 0.002 0.000 0.194 116 G C -2.658 172.143 174.900 -0.166 0.000 1.275 116 G CA -0.511 44.415 45.100 -0.290 0.000 0.847 116 G HN 0.800 nan 8.290 nan 0.000 0.299 117 P HA 0.457 nan 4.420 nan 0.000 0.271 117 P C 0.294 177.585 177.300 -0.016 0.000 1.233 117 P CA -0.040 63.038 63.100 -0.036 0.000 0.764 117 P CB 0.738 32.439 31.700 0.002 0.000 0.825 118 L N 2.341 123.560 121.223 -0.006 0.000 2.461 118 L HA 0.216 4.557 4.340 0.002 0.000 0.272 118 L C 1.771 178.623 176.870 -0.031 0.000 1.197 118 L CA 0.796 55.634 54.840 -0.004 0.000 0.836 118 L CB -0.282 41.778 42.059 0.001 0.000 1.105 118 L HN 0.786 nan 8.230 nan 0.000 0.477 119 G N 0.706 109.481 108.800 -0.043 0.000 2.241 119 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 119 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 119 G C 0.945 175.786 174.900 -0.098 0.000 0.998 119 G CA 0.117 45.171 45.100 -0.076 0.000 0.621 119 G HN 0.591 nan 8.290 nan 0.000 0.519 120 Q N 0.359 120.113 119.800 -0.077 0.000 2.083 120 Q HA 0.044 4.385 4.340 0.002 0.000 0.198 120 Q C 2.771 178.735 176.000 -0.060 0.000 0.969 120 Q CA 1.823 57.581 55.803 -0.075 0.000 0.838 120 Q CB -0.688 28.032 28.738 -0.031 0.000 0.900 120 Q HN 0.643 nan 8.270 nan 0.000 0.436 121 G N 1.314 110.088 108.800 -0.044 0.000 2.408 121 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 121 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 121 G C 1.529 176.402 174.900 -0.045 0.000 1.150 121 G CA 0.732 45.803 45.100 -0.048 0.000 0.776 121 G HN 0.356 nan 8.290 nan 0.000 0.542 122 I N 0.774 121.328 120.570 -0.027 0.000 2.252 122 I HA -0.069 4.102 4.170 0.002 0.000 0.245 122 I C 2.667 178.787 176.117 0.004 0.000 1.102 122 I CA 1.841 63.147 61.300 0.009 0.000 1.385 122 I CB -0.120 37.896 38.000 0.026 0.000 1.064 122 I HN 0.069 nan 8.210 nan 0.000 0.414 123 S N 0.726 116.403 115.700 -0.038 0.000 2.383 123 S HA -0.129 4.342 4.470 0.002 0.000 0.227 123 S C 1.729 176.287 174.600 -0.070 0.000 1.026 123 S CA 1.705 59.872 58.200 -0.056 0.000 0.981 123 S CB -0.823 62.316 63.200 -0.101 0.000 0.818 123 S HN 0.607 nan 8.310 nan 0.000 0.472 124 N N 1.824 120.476 118.700 -0.081 0.000 2.084 124 N HA -0.038 4.704 4.740 0.002 0.000 0.190 124 N C 1.919 177.372 175.510 -0.095 0.000 1.030 124 N CA 1.016 54.002 53.050 -0.108 0.000 0.849 124 N CB -0.284 38.138 38.487 -0.109 0.000 1.012 124 N HN 0.404 nan 8.380 nan 0.000 0.423 125 A N 0.680 123.462 122.820 -0.064 0.000 2.024 125 A HA -0.093 4.228 4.320 0.002 0.000 0.220 125 A C 2.295 179.842 177.584 -0.062 0.000 1.164 125 A CA 1.048 53.053 52.037 -0.053 0.000 0.643 125 A CB -0.600 18.385 19.000 -0.026 0.000 0.806 125 A HN 0.116 nan 8.150 nan 0.000 0.451 126 V N -0.315 119.569 119.914 -0.050 0.000 2.358 126 V HA -0.151 3.970 4.120 0.002 0.000 0.246 126 V C 2.818 178.826 176.094 -0.143 0.000 1.047 126 V CA 1.883 64.143 62.300 -0.066 0.000 1.035 126 V CB -1.372 30.439 31.823 -0.019 0.000 0.658 126 V HN 0.591 nan 8.190 nan 0.000 0.452 127 G N -0.748 107.959 108.800 -0.155 0.000 2.418 127 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 127 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 127 G C 1.648 176.381 174.900 -0.279 0.000 1.158 127 G CA 1.040 46.003 45.100 -0.229 0.000 0.771 127 G HN 0.416 nan 8.290 nan 0.000 0.545 128 M N 0.726 120.216 119.600 -0.183 0.000 2.149 128 M HA -0.012 4.470 4.480 0.002 0.000 0.261 128 M C 2.911 179.065 176.300 -0.244 0.000 1.064 128 M CA 1.431 56.661 55.300 -0.117 0.000 1.102 128 M CB -0.074 32.532 32.600 0.010 0.000 1.369 128 M HN 0.329 nan 8.290 nan 0.000 0.408 129 A N -0.438 122.238 122.820 -0.240 0.000 1.970 129 A HA -0.058 4.263 4.320 0.002 0.000 0.216 129 A C 2.049 179.415 177.584 -0.362 0.000 1.170 129 A CA 1.042 52.912 52.037 -0.277 0.000 0.645 129 A CB -0.422 18.448 19.000 -0.217 0.000 0.816 129 A HN 0.427 nan 8.150 nan 0.000 0.447 130 M N -0.539 118.827 119.600 -0.389 0.000 2.099 130 M HA -0.081 4.400 4.480 0.002 0.000 0.262 130 M C 2.538 178.468 176.300 -0.616 0.000 1.067 130 M CA 1.387 56.404 55.300 -0.471 0.000 1.124 130 M CB -0.338 31.883 32.600 -0.631 0.000 1.353 130 M HN 0.445 nan 8.290 nan 0.000 0.410 131 A N -0.281 122.072 122.820 -0.779 0.000 1.940 131 A HA -0.214 4.107 4.320 0.002 0.000 0.219 131 A C 2.136 179.085 177.584 -1.060 0.000 1.176 131 A CA 1.582 52.957 52.037 -1.103 0.000 0.631 131 A CB -0.745 17.462 19.000 -1.321 0.000 0.814 131 A HN 0.499 nan 8.150 nan 0.000 0.446 132 Q N -0.029 119.160 119.800 -1.019 0.000 2.046 132 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 132 Q C 2.283 178.069 176.000 -0.356 0.000 0.975 132 Q CA 1.967 57.371 55.803 -0.665 0.000 0.836 132 Q CB -0.587 27.926 28.738 -0.374 0.000 0.896 132 Q HN 0.540 nan 8.270 nan 0.000 0.428 133 A N 1.702 124.305 122.820 -0.362 0.000 1.917 133 A HA -0.236 4.085 4.320 0.002 0.000 0.219 133 A C 2.009 179.521 177.584 -0.121 0.000 1.182 133 A CA 1.827 53.650 52.037 -0.356 0.000 0.633 133 A CB -0.987 17.611 19.000 -0.671 0.000 0.819 133 A HN 0.654 nan 8.150 nan 0.000 0.448 134 N N -0.567 118.142 118.700 0.016 0.000 2.106 134 N HA -0.138 4.604 4.740 0.002 0.000 0.188 134 N C 1.833 177.431 175.510 0.146 0.000 1.029 134 N CA 1.522 54.679 53.050 0.179 0.000 0.848 134 N CB -0.177 38.410 38.487 0.167 0.000 1.007 134 N HN 0.349 nan 8.380 nan 0.000 0.423 135 L N 1.676 122.979 121.223 0.134 0.000 1.989 135 L HA -0.110 4.231 4.340 0.002 0.000 0.211 135 L C 2.504 179.498 176.870 0.206 0.000 1.071 135 L CA 2.009 57.002 54.840 0.256 0.000 0.749 135 L CB -0.805 41.401 42.059 0.245 0.000 0.890 135 L HN 0.208 nan 8.230 nan 0.000 0.431 136 A N -0.759 122.112 122.820 0.086 0.000 1.908 136 A HA -0.160 4.161 4.320 0.002 0.000 0.218 136 A C 2.377 179.989 177.584 0.047 0.000 1.181 136 A CA 1.864 53.937 52.037 0.061 0.000 0.627 136 A CB -1.161 17.834 19.000 -0.008 0.000 0.818 136 A HN 0.555 nan 8.150 nan 0.000 0.445 137 A N -1.435 121.404 122.820 0.032 0.000 2.066 137 A HA 0.036 4.357 4.320 0.002 0.000 0.218 137 A C 2.137 179.701 177.584 -0.034 0.000 1.157 137 A CA 1.992 54.040 52.037 0.018 0.000 0.670 137 A CB -0.695 18.333 19.000 0.047 0.000 0.804 137 A HN 0.440 nan 8.150 nan 0.000 0.453 138 T N -2.234 112.274 114.554 -0.077 0.000 3.031 138 T HA 0.085 4.437 4.350 0.002 0.000 0.254 138 T C 1.302 175.662 174.700 -0.567 0.000 1.060 138 T CA 1.167 63.076 62.100 -0.318 0.000 1.135 138 T CB -0.210 68.412 68.868 -0.411 0.000 0.896 138 T HN 0.581 nan 8.240 nan 0.000 0.472 139 Y N 0.374 120.697 120.300 0.039 0.000 2.535 139 Y HA 0.393 4.944 4.550 0.002 0.000 0.264 139 Y C 0.850 176.754 175.900 0.007 0.000 1.087 139 Y CA -1.002 57.119 58.100 0.035 0.000 1.285 139 Y CB -0.104 38.351 38.460 -0.007 0.000 1.200 139 Y HN -0.012 nan 8.280 nan 0.000 0.514 140 N N 2.368 121.138 118.700 0.116 0.000 2.412 140 N HA 0.030 4.771 4.740 0.002 0.000 0.254 140 N C -0.317 175.240 175.510 0.080 0.000 1.232 140 N CA 0.611 53.724 53.050 0.104 0.000 0.880 140 N CB 0.376 38.913 38.487 0.083 0.000 1.076 140 N HN 0.043 nan 8.380 nan 0.000 0.458 141 K N 1.808 122.296 120.400 0.146 0.000 2.477 141 K HA 0.479 4.800 4.320 0.002 0.000 0.255 141 K C -2.654 174.102 176.600 0.260 0.000 0.952 141 K CA -1.794 54.547 56.287 0.091 0.000 0.826 141 K CB 1.864 34.213 32.500 -0.251 0.000 1.331 141 K HN 0.281 nan 8.250 nan 0.000 0.437 142 P HA 0.046 nan 4.420 nan 0.000 0.266 142 P C 0.570 178.042 177.300 0.286 0.000 1.215 142 P CA 0.758 63.982 63.100 0.208 0.000 0.763 142 P CB 0.344 32.135 31.700 0.153 0.000 0.806 143 G N 2.767 111.647 108.800 0.134 0.000 2.259 143 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 143 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 143 G C -0.247 174.411 174.900 -0.403 0.000 1.001 143 G CA -0.527 44.506 45.100 -0.112 0.000 0.627 143 G HN 0.414 nan 8.290 nan 0.000 0.501 144 F N 2.477 122.534 119.950 0.179 0.000 2.451 144 F HA 0.538 5.066 4.527 0.002 0.000 0.367 144 F C 0.289 176.145 175.800 0.092 0.000 1.100 144 F CA -0.541 57.564 58.000 0.176 0.000 1.171 144 F CB 1.753 40.983 39.000 0.383 0.000 1.405 144 F HN -0.097 nan 8.300 nan 0.000 0.482 145 T N 4.303 118.951 114.554 0.156 0.000 3.364 145 T HA 0.244 4.595 4.350 0.002 0.000 0.323 145 T C 1.603 176.393 174.700 0.150 0.000 1.323 145 T CA -0.067 62.110 62.100 0.128 0.000 1.073 145 T CB 0.086 69.008 68.868 0.090 0.000 1.150 145 T HN 0.502 nan 8.240 nan 0.000 0.727 146 L N 0.933 122.240 121.223 0.140 0.000 2.217 146 L HA 0.123 4.464 4.340 0.002 0.000 0.211 146 L C 1.389 178.464 176.870 0.341 0.000 1.107 146 L CA 0.665 55.629 54.840 0.208 0.000 0.783 146 L CB 0.155 42.218 42.059 0.007 0.000 0.919 146 L HN 0.398 nan 8.230 nan 0.000 0.442 147 S N -0.169 115.632 115.700 0.167 0.000 2.594 147 S HA 0.356 4.827 4.470 0.002 0.000 0.296 147 S C -0.719 173.884 174.600 0.006 0.000 1.124 147 S CA -0.678 57.572 58.200 0.084 0.000 1.011 147 S CB 1.004 64.259 63.200 0.090 0.000 1.016 147 S HN 0.410 nan 8.310 nan 0.000 0.485 148 D N 2.814 123.175 120.400 -0.065 0.000 2.742 148 D HA -0.022 4.619 4.640 0.002 0.000 0.302 148 D C -0.205 175.939 176.300 -0.260 0.000 1.588 148 D CA -0.391 53.523 54.000 -0.144 0.000 0.873 148 D CB -1.013 39.739 40.800 -0.080 0.000 1.418 148 D HN 0.567 nan 8.370 nan 0.000 0.420 149 N N 0.494 119.050 118.700 -0.240 0.000 2.415 149 N HA 0.011 4.752 4.740 0.002 0.000 0.248 149 N C -0.730 174.558 175.510 -0.370 0.000 1.271 149 N CA 0.288 53.184 53.050 -0.258 0.000 0.913 149 N CB 0.799 39.138 38.487 -0.247 0.000 1.129 149 N HN -0.006 nan 8.380 nan 0.000 0.444 150 Y N -0.889 119.264 120.300 -0.245 0.000 2.488 150 Y HA 0.302 4.853 4.550 0.002 0.000 0.325 150 Y C 0.399 176.021 175.900 -0.462 0.000 1.204 150 Y CA -0.402 57.457 58.100 -0.402 0.000 1.229 150 Y CB 1.843 39.921 38.460 -0.636 0.000 1.274 150 Y HN 0.413 nan 8.280 nan 0.000 0.493 151 T N 2.267 116.637 114.554 -0.306 0.000 2.864 151 T HA 0.371 4.722 4.350 0.002 0.000 0.310 151 T C -1.398 173.176 174.700 -0.209 0.000 1.040 151 T CA -0.662 61.308 62.100 -0.217 0.000 0.977 151 T CB -0.322 68.474 68.868 -0.120 0.000 0.976 151 T HN 0.221 nan 8.240 nan 0.000 0.459 152 Y N 1.657 122.002 120.300 0.075 0.000 2.352 152 Y HA 0.675 5.226 4.550 0.002 0.000 0.326 152 Y C 0.262 176.155 175.900 -0.012 0.000 1.166 152 Y CA -1.062 57.100 58.100 0.104 0.000 1.182 152 Y CB 1.219 39.792 38.460 0.188 0.000 1.216 152 Y HN 0.331 nan 8.280 nan 0.000 0.474 153 V N 2.802 122.852 119.914 0.227 0.000 2.971 153 V HA 0.440 4.562 4.120 0.002 0.000 0.309 153 V C -1.236 175.058 176.094 0.333 0.000 1.130 153 V CA -1.138 61.196 62.300 0.055 0.000 0.964 153 V CB 2.291 34.167 31.823 0.089 0.000 1.029 153 V HN 0.387 nan 8.190 nan 0.000 0.427 154 F N 4.451 124.363 119.950 -0.064 0.000 2.482 154 F HA 0.897 5.425 4.527 0.002 0.000 0.331 154 F C -0.114 175.697 175.800 0.018 0.000 1.115 154 F CA -1.423 56.607 58.000 0.049 0.000 0.955 154 F CB 1.778 40.835 39.000 0.095 0.000 1.136 154 F HN 0.531 nan 8.300 nan 0.000 0.452 155 L N 0.830 122.171 121.223 0.196 0.000 2.469 155 L HA 1.106 5.447 4.340 0.002 0.000 0.256 155 L C -0.424 176.562 176.870 0.194 0.000 1.006 155 L CA -0.909 54.012 54.840 0.135 0.000 0.832 155 L CB 1.990 44.092 42.059 0.070 0.000 1.421 155 L HN 0.594 nan 8.230 nan 0.000 0.410 156 G N -0.114 108.786 108.800 0.166 0.000 3.016 156 G HA2 0.417 4.378 3.960 0.002 0.000 0.270 156 G HA3 0.417 4.378 3.960 0.002 0.000 0.270 156 G C -0.578 174.453 174.900 0.219 0.000 1.352 156 G CA -0.108 45.139 45.100 0.245 0.000 1.060 156 G HN 0.805 nan 8.290 nan 0.000 0.538 157 D N -0.503 120.038 120.400 0.236 0.000 2.178 157 D HA -0.017 4.625 4.640 0.002 0.000 0.201 157 D C 2.405 178.551 176.300 -0.257 0.000 0.980 157 D CA 1.494 55.510 54.000 0.028 0.000 0.842 157 D CB 0.049 40.889 40.800 0.067 0.000 0.948 157 D HN 0.423 nan 8.370 nan 0.000 0.472 158 G N 0.190 108.920 108.800 -0.116 0.000 2.418 158 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 158 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 158 G C 1.683 176.511 174.900 -0.121 0.000 1.158 158 G CA 0.770 45.792 45.100 -0.130 0.000 0.771 158 G HN 0.341 nan 8.290 nan 0.000 0.545 159 C N 0.268 119.528 119.300 -0.066 0.000 2.425 159 C HA 0.100 4.562 4.460 0.002 0.000 0.277 159 C C 2.784 177.713 174.990 -0.102 0.000 1.280 159 C CA 0.361 59.340 59.018 -0.065 0.000 1.744 159 C CB -0.951 26.769 27.740 -0.033 0.000 1.989 159 C HN 0.405 nan 8.230 nan 0.000 0.491 160 L N 0.096 121.227 121.223 -0.155 0.000 2.478 160 L HA -0.101 4.241 4.340 0.002 0.000 0.223 160 L C 2.537 179.342 176.870 -0.108 0.000 1.140 160 L CA 1.032 55.797 54.840 -0.125 0.000 0.842 160 L CB -0.570 41.389 42.059 -0.166 0.000 0.953 160 L HN 0.506 nan 8.230 nan 0.000 0.452 161 Q N -0.611 119.041 119.800 -0.247 0.000 2.339 161 Q HA 0.028 4.369 4.340 0.002 0.000 0.205 161 Q C 0.187 176.132 176.000 -0.091 0.000 0.925 161 Q CA 0.179 55.851 55.803 -0.217 0.000 0.898 161 Q CB 0.529 29.042 28.738 -0.375 0.000 1.013 161 Q HN 0.349 nan 8.270 nan 0.000 0.504 162 E N 0.464 120.613 120.200 -0.085 0.000 2.324 162 E HA 0.020 4.372 4.350 0.002 0.000 0.271 162 E C 0.829 177.406 176.600 -0.037 0.000 1.028 162 E CA 0.054 56.423 56.400 -0.053 0.000 0.890 162 E CB 1.227 30.892 29.700 -0.058 0.000 1.004 162 E HN 0.316 nan 8.360 nan 0.000 0.431 163 G N 3.983 112.773 108.800 -0.016 0.000 2.475 163 G HA2 -0.281 3.680 3.960 0.002 0.000 0.220 163 G HA3 -0.281 3.680 3.960 0.002 0.000 0.220 163 G C 1.389 176.270 174.900 -0.031 0.000 1.125 163 G CA 0.365 45.461 45.100 -0.006 0.000 0.755 163 G HN 0.635 nan 8.290 nan 0.000 0.565 164 I N 1.444 121.972 120.570 -0.070 0.000 2.361 164 I HA -0.207 3.964 4.170 0.002 0.000 0.251 164 I C 2.887 178.923 176.117 -0.134 0.000 1.133 164 I CA 1.865 63.075 61.300 -0.151 0.000 1.413 164 I CB -0.037 37.718 38.000 -0.409 0.000 1.073 164 I HN 0.323 nan 8.210 nan 0.000 0.424 165 S N -0.737 114.899 115.700 -0.106 0.000 2.436 165 S HA -0.064 4.407 4.470 0.002 0.000 0.228 165 S C 1.947 176.470 174.600 -0.128 0.000 1.014 165 S CA 0.993 59.139 58.200 -0.090 0.000 0.950 165 S CB -0.209 62.958 63.200 -0.055 0.000 0.784 165 S HN 0.430 nan 8.310 nan 0.000 0.504 166 S N 2.163 117.798 115.700 -0.108 0.000 2.357 166 S HA -0.052 4.419 4.470 0.002 0.000 0.221 166 S C 1.883 176.330 174.600 -0.254 0.000 1.031 166 S CA 1.197 59.301 58.200 -0.159 0.000 0.982 166 S CB -0.374 62.819 63.200 -0.012 0.000 0.853 166 S HN 0.654 nan 8.310 nan 0.000 0.458 167 E N 1.511 121.628 120.200 -0.139 0.000 2.049 167 E HA -0.190 4.161 4.350 0.002 0.000 0.198 167 E C 2.370 178.881 176.600 -0.148 0.000 1.007 167 E CA 1.246 57.576 56.400 -0.116 0.000 0.809 167 E CB -0.314 29.354 29.700 -0.054 0.000 0.749 167 E HN 0.503 nan 8.360 nan 0.000 0.450 168 A N 0.916 123.658 122.820 -0.130 0.000 1.933 168 A HA -0.179 4.142 4.320 0.002 0.000 0.218 168 A C 2.331 179.866 177.584 -0.082 0.000 1.175 168 A CA 1.728 53.716 52.037 -0.082 0.000 0.628 168 A CB -0.390 18.578 19.000 -0.053 0.000 0.814 168 A HN 0.127 nan 8.150 nan 0.000 0.444 169 S N -0.624 114.919 115.700 -0.262 0.000 2.406 169 S HA -0.099 4.372 4.470 0.002 0.000 0.228 169 S C 2.252 176.519 174.600 -0.555 0.000 1.020 169 S CA 1.190 59.149 58.200 -0.402 0.000 0.965 169 S CB -0.258 62.246 63.200 -1.160 0.000 0.798 169 S HN 0.688 nan 8.310 nan 0.000 0.488 170 S N 1.400 116.645 115.700 -0.757 0.000 2.345 170 S HA -0.055 4.417 4.470 0.002 0.000 0.220 170 S C 1.841 176.393 174.600 -0.081 0.000 1.031 170 S CA 0.881 58.804 58.200 -0.462 0.000 0.996 170 S CB -0.447 62.592 63.200 -0.268 0.000 0.882 170 S HN 0.315 nan 8.310 nan 0.000 0.445 171 L N 2.136 123.324 121.223 -0.059 0.000 1.994 171 L HA 0.086 4.427 4.340 0.002 0.000 0.208 171 L C 2.660 179.579 176.870 0.081 0.000 1.071 171 L CA 2.211 57.066 54.840 0.025 0.000 0.745 171 L CB -1.616 40.445 42.059 0.003 0.000 0.892 171 L HN 0.368 nan 8.230 nan 0.000 0.431 172 A N -0.706 122.168 122.820 0.090 0.000 1.927 172 A HA -0.205 4.116 4.320 0.002 0.000 0.220 172 A C 2.340 179.917 177.584 -0.011 0.000 1.185 172 A CA 2.002 54.081 52.037 0.071 0.000 0.639 172 A CB -1.569 17.574 19.000 0.238 0.000 0.820 172 A HN 0.544 nan 8.150 nan 0.000 0.451 173 G N -1.685 107.206 108.800 0.151 0.000 2.408 173 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 173 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 173 G C 1.443 176.378 174.900 0.059 0.000 1.150 173 G CA 1.350 46.505 45.100 0.092 0.000 0.776 173 G HN 0.821 nan 8.290 nan 0.000 0.542 174 H N 0.430 119.520 119.070 0.034 0.000 2.353 174 H HA 0.121 4.678 4.556 0.002 0.000 0.300 174 H C 2.219 177.544 175.328 -0.006 0.000 1.090 174 H CA 1.135 57.189 56.048 0.010 0.000 1.327 174 H CB -0.230 29.531 29.762 -0.003 0.000 1.383 174 H HN 0.254 nan 8.280 nan 0.000 0.508 175 L N 0.201 121.394 121.223 -0.051 0.000 2.552 175 L HA 0.004 4.345 4.340 0.002 0.000 0.227 175 L C 0.480 177.334 176.870 -0.027 0.000 1.146 175 L CA 0.570 55.390 54.840 -0.032 0.000 0.858 175 L CB -0.167 41.987 42.059 0.158 0.000 0.969 175 L HN 0.305 nan 8.230 nan 0.000 0.451 176 K N 0.813 121.153 120.400 -0.099 0.000 3.244 176 K HA -0.166 4.155 4.320 0.002 0.000 0.270 176 K C -0.285 176.271 176.600 -0.074 0.000 1.016 176 K CA 0.188 56.415 56.287 -0.099 0.000 0.754 176 K CB -1.590 30.855 32.500 -0.091 0.000 1.326 176 K HN 0.291 nan 8.250 nan 0.000 0.465 177 L N 0.413 121.539 121.223 -0.161 0.000 2.376 177 L HA 0.065 4.406 4.340 0.002 0.000 0.250 177 L C 1.913 178.640 176.870 -0.237 0.000 1.335 177 L CA 0.212 54.930 54.840 -0.204 0.000 1.214 177 L CB -0.020 41.902 42.059 -0.228 0.000 1.395 177 L HN 0.482 nan 8.230 nan 0.000 0.424 178 G N 1.003 109.706 108.800 -0.163 0.000 2.535 178 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 178 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 178 G C 1.173 176.031 174.900 -0.069 0.000 1.122 178 G CA 0.260 45.288 45.100 -0.119 0.000 0.769 178 G HN 0.481 nan 8.290 nan 0.000 0.549 179 N N -0.671 117.952 118.700 -0.129 0.000 2.336 179 N HA 0.122 4.863 4.740 0.002 0.000 0.189 179 N C 0.016 175.491 175.510 -0.059 0.000 1.113 179 N CA -0.231 52.752 53.050 -0.111 0.000 0.858 179 N CB 0.244 38.503 38.487 -0.380 0.000 0.970 179 N HN 0.285 nan 8.380 nan 0.000 0.471 180 L N 1.381 122.531 121.223 -0.122 0.000 2.257 180 L HA 0.498 4.839 4.340 0.002 0.000 0.290 180 L C -0.901 175.941 176.870 -0.047 0.000 1.044 180 L CA -0.151 54.620 54.840 -0.115 0.000 0.810 180 L CB 0.313 42.262 42.059 -0.184 0.000 1.193 180 L HN -0.051 nan 8.230 nan 0.000 0.425 181 I N 5.636 126.242 120.570 0.061 0.000 2.418 181 I HA 0.627 4.799 4.170 0.002 0.000 0.287 181 I C -0.257 176.039 176.117 0.298 0.000 1.008 181 I CA -0.598 60.819 61.300 0.195 0.000 1.104 181 I CB 1.764 39.931 38.000 0.278 0.000 1.264 181 I HN 0.769 nan 8.210 nan 0.000 0.438 182 A N 7.801 130.817 122.820 0.326 0.000 2.318 182 A HA 0.809 5.130 4.320 0.002 0.000 0.324 182 A C -0.663 177.083 177.584 0.270 0.000 1.170 182 A CA -0.458 51.771 52.037 0.319 0.000 0.810 182 A CB 0.802 20.007 19.000 0.342 0.000 1.198 182 A HN 0.694 nan 8.150 nan 0.000 0.484 183 I N 2.953 123.695 120.570 0.287 0.000 2.355 183 I HA 0.198 4.369 4.170 0.002 0.000 0.288 183 I C -1.016 175.175 176.117 0.122 0.000 0.999 183 I CA -0.543 60.866 61.300 0.181 0.000 1.163 183 I CB 1.217 39.324 38.000 0.177 0.000 1.316 183 I HN 0.738 nan 8.210 nan 0.000 0.454 184 Y N 6.529 126.792 120.300 -0.062 0.000 2.341 184 Y HA 0.266 4.818 4.550 0.002 0.000 0.340 184 Y C -0.002 175.840 175.900 -0.097 0.000 0.997 184 Y CA -1.345 56.704 58.100 -0.085 0.000 1.149 184 Y CB 0.822 39.217 38.460 -0.108 0.000 1.171 184 Y HN 0.473 nan 8.280 nan 0.000 0.494 185 D N 4.826 125.129 120.400 -0.162 0.000 2.455 185 D HA 0.014 4.655 4.640 0.002 0.000 0.234 185 D C -0.871 175.108 176.300 -0.533 0.000 1.224 185 D CA 0.123 53.949 54.000 -0.291 0.000 0.999 185 D CB -0.321 40.406 40.800 -0.122 0.000 1.072 185 D HN 0.588 nan 8.370 nan 0.000 0.514 186 D N 2.428 122.363 120.400 -0.775 0.000 2.517 186 D HA 0.006 4.647 4.640 0.002 0.000 0.220 186 D C 0.611 176.755 176.300 -0.261 0.000 1.158 186 D CA -0.378 53.186 54.000 -0.727 0.000 0.992 186 D CB -0.213 40.173 40.800 -0.689 0.000 1.058 186 D HN 0.289 nan 8.370 nan 0.000 0.516 187 N N 1.791 120.413 118.700 -0.129 0.000 2.236 187 N HA -0.005 4.736 4.740 0.002 0.000 0.196 187 N C 0.246 175.771 175.510 0.024 0.000 1.114 187 N CA -0.246 52.786 53.050 -0.030 0.000 0.859 187 N CB 0.222 38.714 38.487 0.008 0.000 0.982 187 N HN 0.071 nan 8.380 nan 0.000 0.493 188 K N -0.847 119.581 120.400 0.046 0.000 3.341 188 K HA -0.087 4.234 4.320 0.002 0.000 0.305 188 K C -0.974 175.673 176.600 0.079 0.000 1.270 188 K CA 0.697 57.029 56.287 0.075 0.000 0.897 188 K CB -1.356 31.173 32.500 0.050 0.000 1.264 188 K HN 0.373 nan 8.250 nan 0.000 0.468 189 I N 0.273 120.892 120.570 0.082 0.000 2.686 189 I HA 0.436 4.608 4.170 0.002 0.000 0.295 189 I C 0.575 176.718 176.117 0.042 0.000 1.114 189 I CA -0.307 61.035 61.300 0.070 0.000 1.038 189 I CB 2.263 40.325 38.000 0.105 0.000 1.238 189 I HN 0.263 nan 8.210 nan 0.000 0.420 190 T N 1.663 116.206 114.554 -0.018 0.000 2.696 190 T HA 0.581 4.933 4.350 0.002 0.000 0.291 190 T C 1.312 175.907 174.700 -0.176 0.000 1.095 190 T CA -0.663 61.365 62.100 -0.121 0.000 1.026 190 T CB 1.296 70.098 68.868 -0.111 0.000 1.390 190 T HN 0.338 nan 8.240 nan 0.000 0.513 191 I N 0.741 121.131 120.570 -0.300 0.000 2.118 191 I HA -0.182 3.989 4.170 0.002 0.000 0.241 191 I C 2.082 178.177 176.117 -0.037 0.000 1.070 191 I CA 1.828 63.013 61.300 -0.192 0.000 1.327 191 I CB -0.421 37.466 38.000 -0.188 0.000 1.034 191 I HN 0.660 nan 8.210 nan 0.000 0.405 192 D N 0.305 120.648 120.400 -0.095 0.000 2.218 192 D HA 0.017 4.658 4.640 0.002 0.000 0.204 192 D C 0.996 177.126 176.300 -0.284 0.000 0.976 192 D CA 1.372 55.299 54.000 -0.121 0.000 0.853 192 D CB 0.030 40.778 40.800 -0.087 0.000 0.939 192 D HN 0.586 nan 8.370 nan 0.000 0.481 193 G N -0.902 107.718 108.800 -0.300 0.000 2.384 193 G HA2 0.300 4.261 3.960 0.002 0.000 0.150 193 G HA3 0.300 4.261 3.960 0.002 0.000 0.150 193 G C -1.093 173.718 174.900 -0.148 0.000 1.269 193 G CA -0.171 44.688 45.100 -0.402 0.000 1.094 193 G HN 0.313 nan 8.290 nan 0.000 0.467 194 A N -0.008 122.757 122.820 -0.093 0.000 2.407 194 A HA 0.565 4.886 4.320 0.002 0.000 0.248 194 A C 1.836 179.433 177.584 0.022 0.000 1.082 194 A CA 1.401 53.430 52.037 -0.013 0.000 0.785 194 A CB 0.145 19.142 19.000 -0.004 0.000 1.020 194 A HN 2.011 nan 8.150 nan 0.000 0.489 195 T N -0.096 114.504 114.554 0.076 0.000 2.788 195 T HA -0.214 4.137 4.350 0.002 0.000 0.268 195 T C 1.847 176.626 174.700 0.131 0.000 1.044 195 T CA 1.820 64.016 62.100 0.159 0.000 1.139 195 T CB -0.936 68.106 68.868 0.290 0.000 0.867 195 T HN 1.232 nan 8.240 nan 0.000 0.454 196 S N 1.495 117.236 115.700 0.068 0.000 2.462 196 S HA -0.084 4.388 4.470 0.002 0.000 0.243 196 S C 1.776 176.396 174.600 0.034 0.000 1.003 196 S CA 0.653 58.875 58.200 0.037 0.000 0.970 196 S CB -0.884 62.325 63.200 0.015 0.000 0.762 196 S HN 0.345 nan 8.310 nan 0.000 0.510 197 I N 2.024 122.613 120.570 0.033 0.000 2.756 197 I HA 0.000 4.171 4.170 0.002 0.000 0.262 197 I C 1.907 178.043 176.117 0.033 0.000 1.225 197 I CA 0.859 62.169 61.300 0.017 0.000 1.472 197 I CB -0.174 37.821 38.000 -0.008 0.000 1.094 197 I HN 0.687 nan 8.210 nan 0.000 0.454 198 S N -2.722 113.022 115.700 0.073 0.000 2.551 198 S HA 0.147 4.618 4.470 0.002 0.000 0.236 198 S C 0.070 174.786 174.600 0.194 0.000 0.915 198 S CA -0.512 57.744 58.200 0.093 0.000 1.525 198 S CB -0.673 62.563 63.200 0.059 0.000 1.256 198 S HN 0.050 nan 8.310 nan 0.000 0.641 199 F N 3.886 123.835 119.950 -0.001 0.000 2.931 199 F HA 0.516 5.044 4.527 0.002 0.000 0.375 199 F C -0.979 174.831 175.800 0.016 0.000 1.243 199 F CA -1.095 56.909 58.000 0.008 0.000 1.206 199 F CB 1.242 40.250 39.000 0.013 0.000 1.643 199 F HN 0.169 nan 8.300 nan 0.000 0.593 200 D N 1.546 121.851 120.400 -0.157 0.000 2.538 200 D HA 0.070 4.711 4.640 0.002 0.000 0.231 200 D C 0.155 176.308 176.300 -0.246 0.000 1.229 200 D CA -0.182 53.700 54.000 -0.197 0.000 0.828 200 D CB -0.290 40.465 40.800 -0.075 0.000 1.035 200 D HN 0.648 nan 8.370 nan 0.000 0.495 201 E N -0.134 119.842 120.200 -0.373 0.000 2.392 201 E HA 0.122 4.473 4.350 0.002 0.000 0.256 201 E C -0.369 176.080 176.600 -0.252 0.000 1.145 201 E CA -0.671 55.569 56.400 -0.266 0.000 0.929 201 E CB 0.621 30.186 29.700 -0.226 0.000 0.998 201 E HN -0.180 nan 8.360 nan 0.000 0.442 202 D N 1.852 122.168 120.400 -0.141 0.000 2.468 202 D HA 0.058 4.699 4.640 0.002 0.000 0.218 202 D C 0.675 176.935 176.300 -0.068 0.000 1.155 202 D CA -0.397 53.552 54.000 -0.085 0.000 0.924 202 D CB 1.030 41.803 40.800 -0.045 0.000 1.029 202 D HN 0.367 nan 8.370 nan 0.000 0.515 203 V N 3.941 123.811 119.914 -0.073 0.000 2.343 203 V HA -0.256 3.865 4.120 0.002 0.000 0.247 203 V C 2.554 178.659 176.094 0.018 0.000 1.051 203 V CA 2.030 64.312 62.300 -0.030 0.000 1.036 203 V CB -0.803 30.972 31.823 -0.080 0.000 0.654 203 V HN 0.624 nan 8.190 nan 0.000 0.451 204 A N -0.020 122.819 122.820 0.032 0.000 1.883 204 A HA -0.303 4.018 4.320 0.002 0.000 0.217 204 A C 2.388 180.010 177.584 0.063 0.000 1.186 204 A CA 2.401 54.472 52.037 0.057 0.000 0.624 204 A CB -0.527 18.568 19.000 0.158 0.000 0.822 204 A HN 0.529 nan 8.150 nan 0.000 0.444 205 K N -0.582 119.839 120.400 0.035 0.000 2.155 205 K HA -0.118 4.203 4.320 0.002 0.000 0.203 205 K C 2.305 178.859 176.600 -0.076 0.000 1.052 205 K CA 1.215 57.501 56.287 -0.001 0.000 0.948 205 K CB -0.169 32.325 32.500 -0.011 0.000 0.728 205 K HN 0.464 nan 8.250 nan 0.000 0.448 206 R N -0.606 119.831 120.500 -0.104 0.000 2.092 206 R HA -0.144 4.197 4.340 0.002 0.000 0.231 206 R C 1.743 177.716 176.300 -0.544 0.000 1.119 206 R CA 1.356 57.283 56.100 -0.288 0.000 0.970 206 R CB -0.237 29.944 30.300 -0.199 0.000 0.864 206 R HN 0.208 nan 8.270 nan 0.000 0.440 207 Y N 1.113 121.198 120.300 -0.359 0.000 2.314 207 Y HA -0.057 4.494 4.550 0.002 0.000 0.293 207 Y C 1.977 177.851 175.900 -0.043 0.000 1.129 207 Y CA 1.389 59.335 58.100 -0.257 0.000 1.201 207 Y CB 0.130 38.477 38.460 -0.189 0.000 0.999 207 Y HN 0.197 nan 8.280 nan 0.000 0.541 208 E N -0.648 119.592 120.200 0.067 0.000 2.150 208 E HA -0.152 4.200 4.350 0.002 0.000 0.193 208 E C 2.306 178.930 176.600 0.039 0.000 0.985 208 E CA 0.768 57.230 56.400 0.103 0.000 0.814 208 E CB -0.186 29.562 29.700 0.080 0.000 0.752 208 E HN 0.423 nan 8.360 nan 0.000 0.466 209 A N 0.545 123.302 122.820 -0.106 0.000 2.015 209 A HA -0.161 4.160 4.320 0.002 0.000 0.219 209 A C 1.467 179.024 177.584 -0.045 0.000 1.163 209 A CA 1.021 52.982 52.037 -0.126 0.000 0.646 209 A CB -0.471 18.388 19.000 -0.236 0.000 0.806 209 A HN 0.229 nan 8.150 nan 0.000 0.448 210 Y N -1.137 119.168 120.300 0.007 0.000 2.457 210 Y HA 0.288 4.839 4.550 0.002 0.000 0.292 210 Y C 2.027 178.046 175.900 0.198 0.000 1.125 210 Y CA 0.207 58.342 58.100 0.058 0.000 1.254 210 Y CB -0.275 38.162 38.460 -0.040 0.000 1.012 210 Y HN 0.450 nan 8.280 nan 0.000 0.555 211 G N -2.786 106.229 108.800 0.358 0.000 2.168 211 G HA2 -0.209 3.752 3.960 0.002 0.000 0.197 211 G HA3 -0.209 3.752 3.960 0.002 0.000 0.197 211 G C -0.256 174.808 174.900 0.273 0.000 0.997 211 G CA -0.576 44.673 45.100 0.247 0.000 0.658 211 G HN 0.124 nan 8.290 nan 0.000 0.513 212 W N 0.958 122.335 121.300 0.128 0.000 2.183 212 W HA 0.656 5.317 4.660 0.002 0.000 0.348 212 W C 0.679 177.267 176.519 0.115 0.000 1.257 212 W CA -0.584 56.851 57.345 0.149 0.000 1.324 212 W CB 0.614 30.242 29.460 0.279 0.000 1.144 212 W HN 0.195 nan 8.180 nan 0.000 0.622 213 E N 0.784 121.168 120.200 0.307 0.000 2.191 213 E HA 0.509 4.860 4.350 0.002 0.000 0.278 213 E C -1.555 175.163 176.600 0.196 0.000 0.972 213 E CA -0.447 56.067 56.400 0.190 0.000 0.804 213 E CB 1.252 31.020 29.700 0.113 0.000 1.110 213 E HN 0.212 nan 8.360 nan 0.000 0.394 214 V N 5.898 125.866 119.914 0.090 0.000 2.487 214 V HA 0.402 4.523 4.120 0.002 0.000 0.298 214 V C -0.154 175.798 176.094 -0.238 0.000 1.028 214 V CA -0.698 61.553 62.300 -0.080 0.000 0.860 214 V CB 1.316 33.032 31.823 -0.178 0.000 0.991 214 V HN 0.668 nan 8.190 nan 0.000 0.427 215 L N 4.367 125.433 121.223 -0.262 0.000 2.319 215 L HA 0.715 5.056 4.340 0.002 0.000 0.267 215 L C -1.282 175.390 176.870 -0.330 0.000 1.011 215 L CA -0.807 53.941 54.840 -0.155 0.000 0.818 215 L CB 2.112 44.181 42.059 0.017 0.000 1.316 215 L HN 0.525 nan 8.230 nan 0.000 0.432 216 Y N -0.189 120.142 120.300 0.052 0.000 2.499 216 Y HA 0.640 5.191 4.550 0.002 0.000 0.347 216 Y C -0.446 175.465 175.900 0.018 0.000 0.987 216 Y CA -1.126 56.994 58.100 0.033 0.000 1.044 216 Y CB 1.976 40.451 38.460 0.025 0.000 1.245 216 Y HN 0.017 nan 8.280 nan 0.000 0.461 217 V N 1.982 121.988 119.914 0.153 0.000 2.419 217 V HA 0.188 4.309 4.120 0.002 0.000 0.287 217 V C 0.411 176.532 176.094 0.045 0.000 1.017 217 V CA -0.869 61.474 62.300 0.072 0.000 0.844 217 V CB 1.348 33.182 31.823 0.018 0.000 1.011 217 V HN 0.961 nan 8.190 nan 0.000 0.429 218 E N 3.497 123.719 120.200 0.037 0.000 2.158 218 E HA -0.087 4.264 4.350 0.002 0.000 0.191 218 E C 0.920 177.512 176.600 -0.013 0.000 0.982 218 E CA 0.913 57.320 56.400 0.012 0.000 0.823 218 E CB 0.198 29.901 29.700 0.005 0.000 0.766 218 E HN 0.538 nan 8.360 nan 0.000 0.468 219 N N 0.392 119.079 118.700 -0.021 0.000 3.112 219 N HA 0.185 4.926 4.740 0.002 0.000 0.270 219 N C 0.352 175.813 175.510 -0.081 0.000 1.385 219 N CA 0.070 53.094 53.050 -0.044 0.000 0.986 219 N CB 0.876 39.343 38.487 -0.034 0.000 1.261 219 N HN 0.268 nan 8.380 nan 0.000 0.495 220 G N 0.871 109.613 108.800 -0.097 0.000 2.559 220 G HA2 -0.190 3.772 3.960 0.002 0.000 0.216 220 G HA3 -0.190 3.772 3.960 0.002 0.000 0.216 220 G C 1.273 176.051 174.900 -0.202 0.000 1.126 220 G CA 0.173 45.193 45.100 -0.134 0.000 0.778 220 G HN 0.424 nan 8.290 nan 0.000 0.543 221 N N 0.491 119.046 118.700 -0.242 0.000 2.409 221 N HA 0.003 4.744 4.740 0.002 0.000 0.179 221 N C 1.409 176.643 175.510 -0.459 0.000 1.032 221 N CA 1.021 53.787 53.050 -0.473 0.000 0.898 221 N CB 0.211 38.386 38.487 -0.520 0.000 0.971 221 N HN 0.530 nan 8.380 nan 0.000 0.441 222 E N -1.017 119.028 120.200 -0.258 0.000 2.646 222 E HA 0.041 4.392 4.350 0.002 0.000 0.207 222 E C -0.755 175.759 176.600 -0.143 0.000 0.922 222 E CA -0.169 56.113 56.400 -0.196 0.000 1.482 222 E CB 0.499 30.127 29.700 -0.120 0.000 1.509 222 E HN -0.048 nan 8.360 nan 0.000 0.831 223 D N 1.803 122.133 120.400 -0.116 0.000 2.545 223 D HA 0.085 4.726 4.640 0.002 0.000 0.227 223 D C 0.957 177.191 176.300 -0.109 0.000 1.150 223 D CA 0.178 54.131 54.000 -0.078 0.000 1.046 223 D CB 0.127 40.902 40.800 -0.041 0.000 1.098 223 D HN 0.156 nan 8.370 nan 0.000 0.502 224 L N 1.440 122.547 121.223 -0.193 0.000 2.046 224 L HA -0.168 4.173 4.340 0.002 0.000 0.208 224 L C 2.313 179.062 176.870 -0.202 0.000 1.077 224 L CA 1.250 55.840 54.840 -0.417 0.000 0.747 224 L CB -0.299 41.231 42.059 -0.883 0.000 0.896 224 L HN 0.340 nan 8.230 nan 0.000 0.432 225 A N -0.002 122.889 122.820 0.119 0.000 2.014 225 A HA -0.028 4.293 4.320 0.002 0.000 0.218 225 A C 2.359 180.049 177.584 0.177 0.000 1.163 225 A CA 1.364 53.613 52.037 0.353 0.000 0.652 225 A CB -0.884 18.291 19.000 0.292 0.000 0.808 225 A HN 0.436 nan 8.150 nan 0.000 0.449 226 G N 0.241 109.092 108.800 0.085 0.000 2.394 226 G HA2 -0.124 3.837 3.960 0.002 0.000 0.215 226 G HA3 -0.124 3.837 3.960 0.002 0.000 0.215 226 G C 1.489 176.424 174.900 0.058 0.000 1.165 226 G CA 1.040 46.177 45.100 0.062 0.000 0.784 226 G HN 0.466 nan 8.290 nan 0.000 0.535 227 I N 1.494 122.081 120.570 0.029 0.000 2.226 227 I HA -0.161 4.010 4.170 0.002 0.000 0.245 227 I C 3.281 179.439 176.117 0.070 0.000 1.100 227 I CA 0.944 62.259 61.300 0.025 0.000 1.374 227 I CB -0.242 37.744 38.000 -0.023 0.000 1.057 227 I HN 0.228 nan 8.210 nan 0.000 0.413 228 A N 0.893 123.788 122.820 0.125 0.000 1.940 228 A HA -0.275 4.046 4.320 0.002 0.000 0.219 228 A C 2.345 180.002 177.584 0.123 0.000 1.176 228 A CA 2.136 54.285 52.037 0.187 0.000 0.631 228 A CB -0.486 18.752 19.000 0.395 0.000 0.814 228 A HN 0.356 nan 8.150 nan 0.000 0.446 229 K N -0.381 120.085 120.400 0.111 0.000 2.103 229 K HA 0.094 4.416 4.320 0.002 0.000 0.204 229 K C 2.022 178.666 176.600 0.073 0.000 1.052 229 K CA 1.187 57.524 56.287 0.083 0.000 0.945 229 K CB -0.323 32.225 32.500 0.080 0.000 0.722 229 K HN 0.323 nan 8.250 nan 0.000 0.443 230 A N 0.860 123.725 122.820 0.075 0.000 1.930 230 A HA -0.065 4.256 4.320 0.002 0.000 0.217 230 A C 2.072 179.698 177.584 0.071 0.000 1.175 230 A CA 1.308 53.389 52.037 0.073 0.000 0.627 230 A CB -0.537 18.506 19.000 0.071 0.000 0.815 230 A HN 0.329 nan 8.150 nan 0.000 0.443 231 I N -0.367 120.244 120.570 0.067 0.000 2.252 231 I HA -0.231 3.940 4.170 0.002 0.000 0.245 231 I C 2.971 179.111 176.117 0.038 0.000 1.102 231 I CA 0.945 62.281 61.300 0.060 0.000 1.385 231 I CB -0.419 37.600 38.000 0.032 0.000 1.064 231 I HN 0.356 nan 8.210 nan 0.000 0.414 232 A N 0.273 123.115 122.820 0.036 0.000 1.877 232 A HA -0.295 4.026 4.320 0.002 0.000 0.216 232 A C 2.322 179.924 177.584 0.030 0.000 1.186 232 A CA 1.901 53.953 52.037 0.024 0.000 0.620 232 A CB -0.758 18.262 19.000 0.035 0.000 0.822 232 A HN 0.486 nan 8.150 nan 0.000 0.443 233 Q N -0.744 119.083 119.800 0.046 0.000 2.119 233 Q HA -0.091 4.250 4.340 0.002 0.000 0.201 233 Q C 2.166 178.198 176.000 0.053 0.000 0.972 233 Q CA 1.328 57.162 55.803 0.051 0.000 0.847 233 Q CB -0.336 28.439 28.738 0.061 0.000 0.903 233 Q HN 0.627 nan 8.270 nan 0.000 0.433 234 A N 1.322 124.176 122.820 0.056 0.000 1.940 234 A HA -0.201 4.120 4.320 0.002 0.000 0.219 234 A C 1.848 179.464 177.584 0.054 0.000 1.176 234 A CA 1.602 53.678 52.037 0.065 0.000 0.631 234 A CB -0.369 18.683 19.000 0.087 0.000 0.814 234 A HN 0.295 nan 8.150 nan 0.000 0.446 235 K N -0.358 120.050 120.400 0.013 0.000 2.439 235 K HA 0.062 4.383 4.320 0.002 0.000 0.197 235 K C 1.438 178.100 176.600 0.103 0.000 1.041 235 K CA 0.721 57.010 56.287 0.004 0.000 0.970 235 K CB -0.240 32.155 32.500 -0.175 0.000 0.773 235 K HN 0.525 nan 8.250 nan 0.000 0.479 236 L N 1.165 122.431 121.223 0.071 0.000 2.341 236 L HA -0.030 4.311 4.340 0.002 0.000 0.214 236 L C 1.321 178.229 176.870 0.063 0.000 1.115 236 L CA 0.169 55.051 54.840 0.069 0.000 0.820 236 L CB -0.286 41.804 42.059 0.053 0.000 0.944 236 L HN 0.037 nan 8.230 nan 0.000 0.452 237 S N 0.951 116.687 115.700 0.060 0.000 3.806 237 S HA -0.008 4.464 4.470 0.002 0.000 0.218 237 S C 1.084 175.701 174.600 0.028 0.000 1.146 237 S CA -0.509 57.714 58.200 0.039 0.000 1.030 237 S CB -0.145 63.075 63.200 0.032 0.000 1.617 237 S HN 0.273 nan 8.310 nan 0.000 0.487 238 K N 2.233 122.647 120.400 0.024 0.000 2.057 238 K HA -0.080 4.241 4.320 0.002 0.000 0.206 238 K C 1.170 177.760 176.600 -0.018 0.000 1.050 238 K CA 1.474 57.766 56.287 0.008 0.000 0.935 238 K CB -0.498 32.008 32.500 0.010 0.000 0.715 238 K HN 0.682 nan 8.250 nan 0.000 0.439 239 D N 0.330 120.716 120.400 -0.023 0.000 2.388 239 D HA 0.062 4.703 4.640 0.002 0.000 0.221 239 D C -0.545 175.714 176.300 -0.067 0.000 1.133 239 D CA -0.222 53.754 54.000 -0.041 0.000 0.831 239 D CB 0.093 40.867 40.800 -0.043 0.000 0.962 239 D HN 0.085 nan 8.370 nan 0.000 0.502 240 K N 1.194 121.546 120.400 -0.080 0.000 2.513 240 K HA 0.366 4.687 4.320 0.002 0.000 0.251 240 K C -2.943 173.532 176.600 -0.209 0.000 0.939 240 K CA -1.785 54.428 56.287 -0.124 0.000 0.793 240 K CB 3.137 35.612 32.500 -0.042 0.000 1.241 240 K HN -0.088 nan 8.250 nan 0.000 0.431 241 P HA 0.097 nan 4.420 nan 0.000 0.274 241 P C -0.761 176.316 177.300 -0.373 0.000 1.231 241 P CA -0.265 62.449 63.100 -0.643 0.000 0.790 241 P CB 0.859 31.695 31.700 -1.439 0.000 0.951 242 T N 2.502 116.993 114.554 -0.105 0.000 2.823 242 T HA 0.467 4.818 4.350 0.002 0.000 0.279 242 T C -0.370 174.562 174.700 0.387 0.000 0.998 242 T CA -0.393 61.809 62.100 0.170 0.000 0.994 242 T CB 0.865 69.804 68.868 0.118 0.000 0.960 242 T HN 0.228 nan 8.240 nan 0.000 0.448 243 L N 3.790 125.255 121.223 0.404 0.000 2.333 243 L HA 0.658 4.999 4.340 0.002 0.000 0.280 243 L C -1.258 175.660 176.870 0.079 0.000 1.004 243 L CA -0.647 54.339 54.840 0.243 0.000 0.820 243 L CB 0.881 42.958 42.059 0.030 0.000 1.247 243 L HN 0.657 nan 8.230 nan 0.000 0.416 244 I N 5.357 125.972 120.570 0.075 0.000 2.359 244 I HA 0.304 4.475 4.170 0.002 0.000 0.284 244 I C -0.123 176.007 176.117 0.021 0.000 1.018 244 I CA -0.619 60.695 61.300 0.023 0.000 1.173 244 I CB 1.161 39.201 38.000 0.067 0.000 1.326 244 I HN 0.605 nan 8.210 nan 0.000 0.462 245 K N 8.608 128.986 120.400 -0.036 0.000 2.220 245 K HA 0.302 4.623 4.320 0.002 0.000 0.283 245 K C -0.438 176.148 176.600 -0.023 0.000 1.098 245 K CA -0.327 55.978 56.287 0.031 0.000 0.928 245 K CB 0.511 33.048 32.500 0.062 0.000 1.214 245 K HN 0.622 nan 8.250 nan 0.000 0.442 246 M N 4.665 124.206 119.600 -0.099 0.000 2.088 246 M HA 0.174 4.655 4.480 0.002 0.000 0.346 246 M C -1.055 175.141 176.300 -0.175 0.000 1.111 246 M CA -0.172 55.064 55.300 -0.105 0.000 1.017 246 M CB 1.242 33.777 32.600 -0.109 0.000 1.568 246 M HN 0.405 nan 8.290 nan 0.000 0.445 247 T N 4.200 118.686 114.554 -0.113 0.000 2.832 247 T HA 0.481 4.832 4.350 0.002 0.000 0.296 247 T C 0.205 174.843 174.700 -0.103 0.000 0.968 247 T CA -0.312 61.718 62.100 -0.116 0.000 1.107 247 T CB 0.731 69.563 68.868 -0.059 0.000 0.916 247 T HN 0.823 nan 8.240 nan 0.000 0.517 248 T N -0.579 113.915 114.554 -0.100 0.000 2.696 248 T HA 0.658 5.009 4.350 0.002 0.000 0.291 248 T C -0.802 173.893 174.700 -0.009 0.000 1.095 248 T CA -0.930 61.127 62.100 -0.072 0.000 1.026 248 T CB 1.629 70.439 68.868 -0.097 0.000 1.390 248 T HN 0.338 nan 8.240 nan 0.000 0.513 249 T N 1.588 116.173 114.554 0.051 0.000 2.791 249 T HA 0.489 4.840 4.350 0.002 0.000 0.288 249 T C 0.079 174.855 174.700 0.127 0.000 0.999 249 T CA -0.550 61.617 62.100 0.110 0.000 0.952 249 T CB 0.636 69.618 68.868 0.191 0.000 0.938 249 T HN 0.748 nan 8.240 nan 0.000 0.444 250 I N 2.942 123.574 120.570 0.103 0.000 2.752 250 I HA 0.277 4.448 4.170 0.002 0.000 0.289 250 I C 1.220 177.411 176.117 0.124 0.000 1.197 250 I CA 1.374 62.744 61.300 0.117 0.000 1.432 250 I CB 0.065 38.144 38.000 0.131 0.000 1.359 250 I HN 1.010 nan 8.210 nan 0.000 0.571 251 G N 4.982 113.858 108.800 0.127 0.000 2.160 251 G HA2 -0.359 3.602 3.960 0.002 0.000 0.251 251 G HA3 -0.359 3.602 3.960 0.002 0.000 0.251 251 G C 0.174 175.139 174.900 0.107 0.000 1.008 251 G CA 0.214 45.378 45.100 0.106 0.000 0.724 251 G HN 0.842 nan 8.290 nan 0.000 0.514 252 Y N 0.399 120.723 120.300 0.041 0.000 2.944 252 Y HA 0.216 4.767 4.550 0.002 0.000 0.340 252 Y C 1.717 177.666 175.900 0.081 0.000 1.275 252 Y CA 2.146 60.276 58.100 0.050 0.000 1.590 252 Y CB 0.125 38.615 38.460 0.050 0.000 1.218 252 Y HN 1.389 nan 8.280 nan 0.000 0.576 253 G N 2.809 111.284 108.800 -0.543 0.000 2.308 253 G HA2 -0.303 3.658 3.960 0.002 0.000 0.221 253 G HA3 -0.303 3.658 3.960 0.002 0.000 0.221 253 G C 0.436 175.139 174.900 -0.328 0.000 1.032 253 G CA 0.137 44.988 45.100 -0.415 0.000 0.623 253 G HN 0.955 nan 8.290 nan 0.000 0.506 254 S N 0.014 115.596 115.700 -0.197 0.000 2.584 254 S HA 0.463 4.934 4.470 0.002 0.000 0.270 254 S C 1.628 176.104 174.600 -0.207 0.000 1.346 254 S CA 0.148 58.253 58.200 -0.158 0.000 1.018 254 S CB 0.830 63.999 63.200 -0.052 0.000 0.899 254 S HN 0.675 nan 8.310 nan 0.000 0.542 255 L N 2.853 123.923 121.223 -0.256 0.000 2.275 255 L HA 0.109 4.450 4.340 0.002 0.000 0.215 255 L C 0.849 177.381 176.870 -0.562 0.000 1.119 255 L CA 1.865 56.453 54.840 -0.419 0.000 0.790 255 L CB -0.893 40.854 42.059 -0.520 0.000 0.919 255 L HN 0.781 nan 8.230 nan 0.000 0.443 256 H N -1.462 117.570 119.070 -0.064 0.000 2.481 256 H HA 0.540 5.097 4.556 0.002 0.000 0.273 256 H C 0.480 175.792 175.328 -0.026 0.000 1.145 256 H CA -0.032 55.991 56.048 -0.042 0.000 0.964 256 H CB 0.013 29.750 29.762 -0.042 0.000 1.722 256 H HN 0.164 nan 8.280 nan 0.000 0.573 257 A N 0.541 123.361 122.820 0.001 0.000 2.488 257 A HA 0.454 4.775 4.320 0.002 0.000 0.249 257 A C 1.588 179.199 177.584 0.044 0.000 1.083 257 A CA 0.644 52.689 52.037 0.013 0.000 0.768 257 A CB -0.390 18.575 19.000 -0.059 0.000 1.017 257 A HN 0.780 nan 8.150 nan 0.000 0.496 258 G N 0.869 109.714 108.800 0.075 0.000 2.175 258 G HA2 -0.172 3.789 3.960 0.002 0.000 0.244 258 G HA3 -0.172 3.789 3.960 0.002 0.000 0.244 258 G C 0.553 175.514 174.900 0.100 0.000 0.982 258 G CA 0.610 45.759 45.100 0.080 0.000 0.641 258 G HN 1.705 nan 8.290 nan 0.000 0.527 259 S N 0.124 115.891 115.700 0.113 0.000 2.565 259 S HA 0.540 5.011 4.470 0.002 0.000 0.290 259 S C 1.554 176.247 174.600 0.155 0.000 1.150 259 S CA 0.363 58.647 58.200 0.140 0.000 1.058 259 S CB 0.607 63.872 63.200 0.109 0.000 1.032 259 S HN 0.679 nan 8.310 nan 0.000 0.510 260 H N 2.540 121.645 119.070 0.058 0.000 2.556 260 H HA 0.069 4.627 4.556 0.002 0.000 0.268 260 H C 1.513 176.891 175.328 0.083 0.000 0.996 260 H CA 1.124 57.215 56.048 0.071 0.000 1.157 260 H CB -0.681 29.101 29.762 0.033 0.000 1.355 260 H HN 0.534 nan 8.280 nan 0.000 0.597 261 S N 0.478 115.985 115.700 -0.322 0.000 2.453 261 S HA -0.034 4.437 4.470 0.002 0.000 0.231 261 S C 1.740 176.270 174.600 -0.117 0.000 1.005 261 S CA 0.618 58.634 58.200 -0.306 0.000 0.949 261 S CB -0.574 62.445 63.200 -0.300 0.000 0.774 261 S HN 0.218 nan 8.310 nan 0.000 0.510 262 V N 1.786 121.691 119.914 -0.015 0.000 3.633 262 V HA 0.104 4.225 4.120 0.002 0.000 0.283 262 V C 2.052 178.182 176.094 0.061 0.000 1.305 262 V CA 0.848 63.163 62.300 0.025 0.000 1.153 262 V CB -1.084 30.778 31.823 0.065 0.000 0.950 262 V HN 0.671 nan 8.190 nan 0.000 0.432 263 H N 1.860 120.944 119.070 0.023 0.000 2.276 263 H HA 0.043 4.601 4.556 0.002 0.000 0.301 263 H C 1.757 177.128 175.328 0.072 0.000 1.073 263 H CA 2.042 58.137 56.048 0.079 0.000 1.311 263 H CB -0.024 29.787 29.762 0.083 0.000 1.379 263 H HN 0.343 nan 8.280 nan 0.000 0.494 264 G N -0.875 107.672 108.800 -0.422 0.000 4.716 264 G HA2 0.611 4.572 3.960 0.002 0.000 0.282 264 G HA3 0.611 4.572 3.960 0.002 0.000 0.282 264 G C -0.977 173.676 174.900 -0.412 0.000 1.173 264 G CA 0.203 44.893 45.100 -0.683 0.000 0.913 264 G HN 0.647 nan 8.290 nan 0.000 0.566 265 A N 0.556 123.231 122.820 -0.240 0.000 2.486 265 A HA 0.893 5.214 4.320 0.002 0.000 0.300 265 A C -3.111 174.413 177.584 -0.101 0.000 1.048 265 A CA -1.488 50.456 52.037 -0.155 0.000 0.696 265 A CB 2.025 20.953 19.000 -0.118 0.000 1.278 265 A HN 0.051 nan 8.150 nan 0.000 0.405 266 P HA 0.282 nan 4.420 nan 0.000 0.268 266 P C -0.427 176.855 177.300 -0.031 0.000 1.204 266 P CA 0.057 63.139 63.100 -0.030 0.000 0.768 266 P CB 0.290 31.985 31.700 -0.009 0.000 0.842 267 L N 2.695 123.906 121.223 -0.021 0.000 2.506 267 L HA 0.067 4.408 4.340 0.002 0.000 0.281 267 L C 1.282 178.147 176.870 -0.009 0.000 1.228 267 L CA -0.069 54.765 54.840 -0.009 0.000 0.850 267 L CB -0.044 42.010 42.059 -0.009 0.000 1.110 267 L HN 0.250 nan 8.230 nan 0.000 0.496 268 K N 1.588 121.991 120.400 0.005 0.000 2.382 268 K HA 0.096 4.417 4.320 0.002 0.000 0.275 268 K C 0.950 177.547 176.600 -0.004 0.000 1.009 268 K CA 0.430 56.719 56.287 0.003 0.000 0.970 268 K CB 1.154 33.665 32.500 0.019 0.000 0.934 268 K HN 0.750 nan 8.250 nan 0.000 0.479 269 A N 3.963 126.779 122.820 -0.007 0.000 1.915 269 A HA -0.275 4.046 4.320 0.002 0.000 0.220 269 A C 1.482 179.055 177.584 -0.019 0.000 1.198 269 A CA 2.521 54.551 52.037 -0.011 0.000 0.647 269 A CB -0.513 18.484 19.000 -0.004 0.000 0.825 269 A HN 0.827 nan 8.150 nan 0.000 0.456 270 D N -0.959 119.431 120.400 -0.016 0.000 2.178 270 D HA -0.074 4.567 4.640 0.002 0.000 0.202 270 D C 1.660 177.933 176.300 -0.045 0.000 0.974 270 D CA 1.170 55.155 54.000 -0.026 0.000 0.841 270 D CB -0.172 40.616 40.800 -0.019 0.000 0.953 270 D HN 0.538 nan 8.370 nan 0.000 0.478 271 D N 0.138 120.515 120.400 -0.038 0.000 2.144 271 D HA -0.119 4.522 4.640 0.002 0.000 0.200 271 D C 1.931 178.177 176.300 -0.091 0.000 0.978 271 D CA 0.602 54.564 54.000 -0.065 0.000 0.833 271 D CB -0.010 40.782 40.800 -0.014 0.000 0.961 271 D HN 0.037 nan 8.370 nan 0.000 0.470 272 V N 0.516 120.388 119.914 -0.069 0.000 2.358 272 V HA -0.203 3.918 4.120 0.002 0.000 0.246 272 V C 2.481 178.520 176.094 -0.091 0.000 1.047 272 V CA 1.712 63.962 62.300 -0.083 0.000 1.035 272 V CB -0.407 31.380 31.823 -0.061 0.000 0.658 272 V HN 0.206 nan 8.190 nan 0.000 0.452 273 K N 0.553 120.913 120.400 -0.068 0.000 2.026 273 K HA -0.264 4.057 4.320 0.002 0.000 0.208 273 K C 2.265 178.815 176.600 -0.084 0.000 1.048 273 K CA 1.882 58.136 56.287 -0.056 0.000 0.929 273 K CB -0.288 32.190 32.500 -0.037 0.000 0.713 273 K HN 0.681 nan 8.250 nan 0.000 0.439 274 Q N 1.242 120.976 119.800 -0.109 0.000 2.170 274 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 274 Q C 1.938 177.799 176.000 -0.231 0.000 0.976 274 Q CA 1.335 57.052 55.803 -0.143 0.000 0.858 274 Q CB -0.528 28.126 28.738 -0.141 0.000 0.907 274 Q HN 0.291 nan 8.270 nan 0.000 0.433 275 L N 0.069 121.121 121.223 -0.285 0.000 2.005 275 L HA -0.159 4.182 4.340 0.002 0.000 0.207 275 L C 2.133 178.703 176.870 -0.501 0.000 1.072 275 L CA 1.701 56.234 54.840 -0.513 0.000 0.744 275 L CB -0.155 41.667 42.059 -0.394 0.000 0.895 275 L HN 0.170 nan 8.230 nan 0.000 0.433 276 K N -0.680 119.595 120.400 -0.209 0.000 2.020 276 K HA -0.184 4.138 4.320 0.002 0.000 0.212 276 K C 2.116 178.758 176.600 0.069 0.000 1.050 276 K CA 1.916 58.192 56.287 -0.018 0.000 0.929 276 K CB -0.371 32.156 32.500 0.045 0.000 0.714 276 K HN 0.264 nan 8.250 nan 0.000 0.443 277 S N 1.119 116.817 115.700 -0.003 0.000 2.359 277 S HA -0.229 4.242 4.470 0.002 0.000 0.223 277 S C 1.909 176.517 174.600 0.014 0.000 1.039 277 S CA 1.580 59.789 58.200 0.015 0.000 1.042 277 S CB -0.252 62.932 63.200 -0.027 0.000 0.915 277 S HN 0.312 nan 8.310 nan 0.000 0.439 278 K N 0.055 120.393 120.400 -0.103 0.000 2.074 278 K HA -0.140 4.181 4.320 0.002 0.000 0.209 278 K C 1.077 177.750 176.600 0.122 0.000 1.048 278 K CA 1.440 57.666 56.287 -0.102 0.000 0.926 278 K CB -0.224 32.076 32.500 -0.335 0.000 0.713 278 K HN 0.283 nan 8.250 nan 0.000 0.444 279 F N 0.157 120.142 119.950 0.059 0.000 2.811 279 F HA 0.232 4.760 4.527 0.002 0.000 0.301 279 F C 1.508 177.474 175.800 0.276 0.000 1.151 279 F CA 0.460 58.532 58.000 0.121 0.000 1.412 279 F CB -0.084 38.929 39.000 0.023 0.000 1.113 279 F HN 0.345 nan 8.300 nan 0.000 0.579 280 G N -0.207 108.806 108.800 0.354 0.000 2.143 280 G HA2 -0.303 3.658 3.960 0.002 0.000 0.248 280 G HA3 -0.303 3.658 3.960 0.002 0.000 0.248 280 G C 0.012 174.995 174.900 0.139 0.000 0.991 280 G CA -0.327 44.894 45.100 0.200 0.000 0.689 280 G HN 0.167 nan 8.290 nan 0.000 0.522 281 F N 0.186 120.171 119.950 0.058 0.000 2.470 281 F HA 0.586 5.115 4.527 0.003 0.000 0.329 281 F C 0.568 176.377 175.800 0.014 0.000 1.072 281 F CA -1.853 56.168 58.000 0.036 0.000 0.989 281 F CB 1.221 40.252 39.000 0.052 0.000 1.193 281 F HN 0.018 nan 8.300 nan 0.000 0.481 282 N N 4.569 123.349 118.700 0.133 0.000 2.416 282 N HA 0.102 4.843 4.740 0.002 0.000 0.265 282 N C -1.733 173.836 175.510 0.098 0.000 1.195 282 N CA -1.907 51.191 53.050 0.079 0.000 0.943 282 N CB 0.759 39.271 38.487 0.042 0.000 1.115 282 N HN 0.190 nan 8.380 nan 0.000 0.481 283 P HA -0.099 nan 4.420 nan 0.000 0.226 283 P C -0.205 177.114 177.300 0.032 0.000 1.146 283 P CA 1.111 64.234 63.100 0.037 0.000 0.773 283 P CB 0.465 32.172 31.700 0.011 0.000 0.772 284 D N -0.860 119.564 120.400 0.039 0.000 2.360 284 D HA 0.087 4.728 4.640 0.002 0.000 0.210 284 D C 0.693 177.025 176.300 0.053 0.000 1.047 284 D CA 0.411 54.434 54.000 0.038 0.000 0.854 284 D CB 0.691 41.509 40.800 0.030 0.000 0.936 284 D HN 0.296 nan 8.370 nan 0.000 0.514 285 K N 0.760 121.202 120.400 0.070 0.000 2.208 285 K HA 0.474 4.795 4.320 0.002 0.000 0.247 285 K C -0.291 176.370 176.600 0.101 0.000 0.953 285 K CA -0.525 55.816 56.287 0.090 0.000 0.837 285 K CB 2.368 34.924 32.500 0.093 0.000 1.131 285 K HN -0.113 nan 8.250 nan 0.000 0.431 286 S N 0.277 116.059 115.700 0.136 0.000 2.570 286 S HA 0.573 5.044 4.470 0.002 0.000 0.286 286 S C -0.340 174.433 174.600 0.288 0.000 1.099 286 S CA -0.827 57.450 58.200 0.129 0.000 0.913 286 S CB 0.671 63.943 63.200 0.119 0.000 1.085 286 S HN 0.667 nan 8.310 nan 0.000 0.480 287 F N -0.841 119.141 119.950 0.054 0.000 3.040 287 F HA -0.154 4.374 4.527 0.001 0.000 0.298 287 F C -0.121 175.730 175.800 0.086 0.000 0.948 287 F CA -0.102 57.928 58.000 0.050 0.000 1.022 287 F CB -1.926 37.090 39.000 0.026 0.000 1.023 287 F HN 0.434 nan 8.300 nan 0.000 0.742 288 V N 1.238 121.279 119.914 0.211 0.000 2.383 288 V HA 0.529 4.650 4.120 0.002 0.000 0.275 288 V C 0.257 176.471 176.094 0.201 0.000 1.036 288 V CA -0.771 61.657 62.300 0.213 0.000 0.889 288 V CB 1.760 33.723 31.823 0.233 0.000 0.985 288 V HN 0.038 nan 8.190 nan 0.000 0.459 289 V N 7.142 127.134 119.914 0.130 0.000 2.325 289 V HA 0.335 4.456 4.120 0.002 0.000 0.280 289 V C -2.320 173.709 176.094 -0.107 0.000 1.016 289 V CA -1.884 60.394 62.300 -0.036 0.000 0.818 289 V CB 1.411 33.096 31.823 -0.230 0.000 1.019 289 V HN 0.751 nan 8.190 nan 0.000 0.434 290 P HA 0.035 nan 4.420 nan 0.000 0.262 290 P C 0.753 178.002 177.300 -0.086 0.000 1.182 290 P CA 0.144 63.201 63.100 -0.071 0.000 0.761 290 P CB 0.730 32.383 31.700 -0.080 0.000 0.795 291 Q N 2.995 122.803 119.800 0.013 0.000 2.112 291 Q HA -0.264 4.077 4.340 0.002 0.000 0.206 291 Q C 1.342 177.387 176.000 0.075 0.000 0.987 291 Q CA 2.016 57.885 55.803 0.109 0.000 0.858 291 Q CB -0.497 28.305 28.738 0.108 0.000 0.905 291 Q HN 0.408 nan 8.270 nan 0.000 0.420 292 E N -1.096 119.111 120.200 0.012 0.000 2.209 292 E HA -0.137 4.214 4.350 0.002 0.000 0.196 292 E C 1.843 178.434 176.600 -0.015 0.000 0.993 292 E CA 1.296 57.695 56.400 -0.002 0.000 0.819 292 E CB -0.153 29.521 29.700 -0.043 0.000 0.745 292 E HN 0.260 nan 8.360 nan 0.000 0.477 293 V N -0.148 119.727 119.914 -0.065 0.000 2.407 293 V HA -0.214 3.908 4.120 0.002 0.000 0.245 293 V C 1.623 177.737 176.094 0.035 0.000 1.041 293 V CA 1.391 63.632 62.300 -0.097 0.000 1.040 293 V CB -0.587 31.158 31.823 -0.130 0.000 0.671 293 V HN 0.232 nan 8.190 nan 0.000 0.455 294 Y N 1.259 121.618 120.300 0.099 0.000 2.181 294 Y HA -0.184 4.367 4.550 0.001 0.000 0.288 294 Y C 2.459 178.418 175.900 0.099 0.000 1.146 294 Y CA 1.244 59.412 58.100 0.113 0.000 1.164 294 Y CB -0.823 37.680 38.460 0.072 0.000 0.982 294 Y HN 0.341 nan 8.280 nan 0.000 0.515 295 D N -1.679 118.862 120.400 0.235 0.000 2.144 295 D HA -0.189 4.452 4.640 0.002 0.000 0.199 295 D C 2.166 178.547 176.300 0.136 0.000 0.984 295 D CA 1.461 55.551 54.000 0.151 0.000 0.834 295 D CB -0.588 40.278 40.800 0.111 0.000 0.955 295 D HN 0.476 nan 8.370 nan 0.000 0.465 296 H N -0.613 118.451 119.070 -0.011 0.000 2.299 296 H HA -0.153 4.404 4.556 0.001 0.000 0.302 296 H C 1.745 177.050 175.328 -0.038 0.000 1.078 296 H CA 1.268 57.265 56.048 -0.086 0.000 1.323 296 H CB -0.022 29.598 29.762 -0.238 0.000 1.381 296 H HN 0.128 nan 8.280 nan 0.000 0.498 297 Y N 1.063 121.431 120.300 0.113 0.000 2.274 297 Y HA -0.190 4.361 4.550 0.003 0.000 0.290 297 Y C 2.920 178.829 175.900 0.015 0.000 1.145 297 Y CA 1.354 59.480 58.100 0.043 0.000 1.203 297 Y CB -0.647 37.893 38.460 0.134 0.000 0.984 297 Y HN 0.333 nan 8.280 nan 0.000 0.533 298 Q N 1.380 121.291 119.800 0.184 0.000 2.050 298 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 298 Q C 2.229 178.256 176.000 0.045 0.000 0.980 298 Q CA 2.494 58.356 55.803 0.099 0.000 0.840 298 Q CB -0.243 28.544 28.738 0.082 0.000 0.898 298 Q HN 0.555 nan 8.270 nan 0.000 0.424 299 K N -1.644 118.765 120.400 0.015 0.000 2.116 299 K HA -0.015 4.306 4.320 0.002 0.000 0.203 299 K C 1.718 178.292 176.600 -0.042 0.000 1.052 299 K CA 1.640 57.917 56.287 -0.016 0.000 0.952 299 K CB -0.260 32.231 32.500 -0.015 0.000 0.729 299 K HN 0.118 nan 8.250 nan 0.000 0.446 300 T N 0.474 114.968 114.554 -0.101 0.000 2.942 300 T HA 0.124 4.475 4.350 0.002 0.000 0.265 300 T C 1.717 176.418 174.700 0.002 0.000 1.062 300 T CA 1.052 63.093 62.100 -0.099 0.000 1.139 300 T CB 0.016 68.727 68.868 -0.262 0.000 0.883 300 T HN 0.192 nan 8.240 nan 0.000 0.468 301 I N -0.864 119.739 120.570 0.055 0.000 3.534 301 I HA 0.146 4.317 4.170 0.002 0.000 0.251 301 I C 1.837 177.977 176.117 0.038 0.000 1.136 301 I CA -0.134 61.209 61.300 0.072 0.000 1.475 301 I CB -0.132 37.946 38.000 0.131 0.000 1.526 301 I HN 0.012 nan 8.210 nan 0.000 0.454 302 L N 1.918 123.163 121.223 0.036 0.000 1.956 302 L HA -0.234 4.108 4.340 0.002 0.000 0.216 302 L C 2.377 179.231 176.870 -0.025 0.000 1.073 302 L CA 2.185 57.018 54.840 -0.012 0.000 0.762 302 L CB -0.961 41.093 42.059 -0.009 0.000 0.889 302 L HN 0.168 nan 8.230 nan 0.000 0.433 303 K N -0.929 119.463 120.400 -0.012 0.000 2.057 303 K HA -0.129 4.192 4.320 0.002 0.000 0.207 303 K C -0.077 176.511 176.600 -0.020 0.000 1.049 303 K CA 1.667 57.941 56.287 -0.021 0.000 0.931 303 K CB -1.074 31.419 32.500 -0.013 0.000 0.714 303 K HN 0.356 nan 8.250 nan 0.000 0.440 304 P HA -0.114 nan 4.420 nan 0.000 0.217 304 P C 1.251 178.552 177.300 0.003 0.000 1.150 304 P CA 1.444 64.548 63.100 0.006 0.000 0.832 304 P CB -0.122 31.590 31.700 0.020 0.000 0.787 305 G N -0.139 108.662 108.800 0.002 0.000 2.421 305 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 305 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 305 G C 1.626 176.449 174.900 -0.129 0.000 1.171 305 G CA 0.795 45.892 45.100 -0.005 0.000 0.775 305 G HN 0.122 nan 8.290 nan 0.000 0.543 306 V N 0.964 120.803 119.914 -0.125 0.000 2.287 306 V HA -0.233 3.888 4.120 0.002 0.000 0.248 306 V C 2.624 178.614 176.094 -0.173 0.000 1.053 306 V CA 2.354 64.552 62.300 -0.169 0.000 1.027 306 V CB -0.481 31.274 31.823 -0.112 0.000 0.646 306 V HN 0.601 nan 8.190 nan 0.000 0.447 307 E N 0.365 120.504 120.200 -0.102 0.000 2.085 307 E HA -0.262 4.089 4.350 0.002 0.000 0.194 307 E C 2.230 178.784 176.600 -0.076 0.000 0.994 307 E CA 1.593 57.952 56.400 -0.068 0.000 0.801 307 E CB -0.200 29.484 29.700 -0.026 0.000 0.743 307 E HN 0.562 nan 8.360 nan 0.000 0.453 308 A N 1.301 124.073 122.820 -0.080 0.000 1.902 308 A HA -0.233 4.088 4.320 0.002 0.000 0.217 308 A C 1.984 179.416 177.584 -0.254 0.000 1.181 308 A CA 1.689 53.715 52.037 -0.019 0.000 0.623 308 A CB -0.930 18.163 19.000 0.154 0.000 0.818 308 A HN 0.494 nan 8.150 nan 0.000 0.443 309 N N -0.873 117.366 118.700 -0.767 0.000 2.223 309 N HA -0.204 4.537 4.740 0.002 0.000 0.185 309 N C 1.726 176.991 175.510 -0.409 0.000 1.016 309 N CA 1.289 53.599 53.050 -1.232 0.000 0.863 309 N CB -0.148 37.624 38.487 -1.192 0.000 0.983 309 N HN 0.551 nan 8.380 nan 0.000 0.429 310 N N 0.610 119.177 118.700 -0.221 0.000 2.171 310 N HA -0.079 4.662 4.740 0.002 0.000 0.184 310 N C 1.419 176.942 175.510 0.022 0.000 1.021 310 N CA 0.985 53.993 53.050 -0.071 0.000 0.854 310 N CB 0.179 38.629 38.487 -0.061 0.000 0.994 310 N HN 0.123 nan 8.380 nan 0.000 0.426 311 K N -0.378 120.048 120.400 0.043 0.000 2.032 311 K HA -0.194 4.128 4.320 0.002 0.000 0.209 311 K C 1.890 178.581 176.600 0.151 0.000 1.048 311 K CA 1.067 57.407 56.287 0.089 0.000 0.927 311 K CB -0.865 31.702 32.500 0.112 0.000 0.712 311 K HN 0.387 nan 8.250 nan 0.000 0.441 312 W N 2.756 124.111 121.300 0.093 0.000 2.321 312 W HA -0.259 4.402 4.660 0.001 0.000 0.306 312 W C 1.621 178.265 176.519 0.208 0.000 1.217 312 W CA 2.150 59.626 57.345 0.217 0.000 1.257 312 W CB -0.456 29.284 29.460 0.466 0.000 1.145 312 W HN 0.213 nan 8.180 nan 0.000 0.509 313 N N -0.219 118.674 118.700 0.322 0.000 2.223 313 N HA -0.222 4.520 4.740 0.002 0.000 0.185 313 N C 1.637 177.196 175.510 0.081 0.000 1.016 313 N CA 2.039 55.224 53.050 0.226 0.000 0.863 313 N CB -0.240 38.379 38.487 0.220 0.000 0.983 313 N HN 0.229 nan 8.380 nan 0.000 0.429 314 K N 0.744 121.176 120.400 0.053 0.000 2.031 314 K HA -0.057 4.264 4.320 0.002 0.000 0.205 314 K C 1.798 178.417 176.600 0.032 0.000 1.049 314 K CA 0.830 57.139 56.287 0.036 0.000 0.939 314 K CB -0.692 31.827 32.500 0.032 0.000 0.717 314 K HN 0.015 nan 8.250 nan 0.000 0.438 315 L N 0.319 121.547 121.223 0.009 0.000 2.079 315 L HA -0.014 4.327 4.340 0.002 0.000 0.210 315 L C 2.157 179.107 176.870 0.134 0.000 1.081 315 L CA 1.516 56.388 54.840 0.053 0.000 0.752 315 L CB -0.641 41.399 42.059 -0.031 0.000 0.896 315 L HN 0.308 nan 8.230 nan 0.000 0.433 316 F N -0.242 119.530 119.950 -0.297 0.000 2.146 316 F HA -0.153 4.375 4.527 0.002 0.000 0.298 316 F C 2.500 178.283 175.800 -0.028 0.000 1.096 316 F CA 1.629 59.435 58.000 -0.323 0.000 1.275 316 F CB -0.735 37.801 39.000 -0.774 0.000 1.008 316 F HN 0.103 nan 8.300 nan 0.000 0.480 317 S N -0.018 115.596 115.700 -0.142 0.000 2.382 317 S HA -0.211 4.260 4.470 0.002 0.000 0.228 317 S C 1.802 176.346 174.600 -0.093 0.000 1.027 317 S CA 1.450 59.546 58.200 -0.173 0.000 0.991 317 S CB -0.344 62.824 63.200 -0.055 0.000 0.823 317 S HN 0.382 nan 8.310 nan 0.000 0.469 318 E N 0.309 120.540 120.200 0.051 0.000 2.077 318 E HA -0.112 4.239 4.350 0.002 0.000 0.193 318 E C 1.702 178.358 176.600 0.093 0.000 0.989 318 E CA 0.960 57.449 56.400 0.148 0.000 0.800 318 E CB -0.349 29.563 29.700 0.353 0.000 0.746 318 E HN 0.639 nan 8.360 nan 0.000 0.452 319 Y N 1.416 121.692 120.300 -0.041 0.000 2.165 319 Y HA -0.287 4.264 4.550 0.002 0.000 0.286 319 Y C 1.952 177.717 175.900 -0.226 0.000 1.155 319 Y CA 1.990 59.885 58.100 -0.343 0.000 1.164 319 Y CB -0.053 38.311 38.460 -0.160 0.000 0.978 319 Y HN 0.088 nan 8.280 nan 0.000 0.513 320 Q N -0.100 119.600 119.800 -0.167 0.000 2.291 320 Q HA -0.181 4.160 4.340 0.002 0.000 0.206 320 Q C 2.003 177.880 176.000 -0.206 0.000 0.976 320 Q CA 1.460 57.134 55.803 -0.216 0.000 0.875 320 Q CB -0.069 28.475 28.738 -0.323 0.000 0.927 320 Q HN 0.541 nan 8.270 nan 0.000 0.450 321 K N 0.284 120.558 120.400 -0.210 0.000 2.044 321 K HA -0.015 4.306 4.320 0.002 0.000 0.204 321 K C 2.049 178.469 176.600 -0.300 0.000 1.045 321 K CA 0.506 56.676 56.287 -0.194 0.000 0.951 321 K CB 0.128 32.548 32.500 -0.133 0.000 0.738 321 K HN -0.046 nan 8.250 nan 0.000 0.443 322 K N 0.345 120.462 120.400 -0.471 0.000 2.057 322 K HA -0.031 4.290 4.320 0.002 0.000 0.206 322 K C 0.348 176.305 176.600 -1.071 0.000 1.050 322 K CA 1.071 56.853 56.287 -0.841 0.000 0.935 322 K CB 0.117 31.839 32.500 -1.297 0.000 0.715 322 K HN 0.061 nan 8.250 nan 0.000 0.439 323 F N 1.270 120.897 119.950 -0.538 0.000 2.564 323 F HA 0.242 4.770 4.527 0.002 0.000 0.361 323 F C -1.643 173.953 175.800 -0.339 0.000 1.161 323 F CA -2.230 55.484 58.000 -0.477 0.000 1.198 323 F CB 1.363 39.911 39.000 -0.754 0.000 1.424 323 F HN -0.092 nan 8.300 nan 0.000 0.517 324 P HA -0.199 nan 4.420 nan 0.000 0.215 324 P C 1.056 178.359 177.300 0.006 0.000 1.153 324 P CA 1.750 64.813 63.100 -0.061 0.000 0.853 324 P CB 0.385 32.042 31.700 -0.071 0.000 0.788 325 E N 0.449 120.666 120.200 0.029 0.000 2.031 325 E HA -0.115 4.236 4.350 0.002 0.000 0.193 325 E C 2.338 179.014 176.600 0.126 0.000 0.994 325 E CA 0.903 57.341 56.400 0.063 0.000 0.800 325 E CB -1.239 28.494 29.700 0.054 0.000 0.752 325 E HN 0.202 nan 8.360 nan 0.000 0.447 326 L N 0.901 122.226 121.223 0.169 0.000 2.046 326 L HA -0.067 4.274 4.340 0.002 0.000 0.208 326 L C 2.612 179.735 176.870 0.420 0.000 1.077 326 L CA 1.945 56.988 54.840 0.339 0.000 0.747 326 L CB -1.770 40.491 42.059 0.337 0.000 0.896 326 L HN 0.267 nan 8.230 nan 0.000 0.432 327 G N -0.444 108.550 108.800 0.323 0.000 2.418 327 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 327 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 327 G C 1.773 176.785 174.900 0.186 0.000 1.158 327 G CA 0.940 46.223 45.100 0.304 0.000 0.771 327 G HN 0.479 nan 8.290 nan 0.000 0.545 328 A N 0.542 123.433 122.820 0.118 0.000 1.933 328 A HA -0.025 4.296 4.320 0.002 0.000 0.218 328 A C 2.138 179.788 177.584 0.110 0.000 1.175 328 A CA 2.039 54.130 52.037 0.091 0.000 0.628 328 A CB -0.417 18.618 19.000 0.058 0.000 0.814 328 A HN 0.493 nan 8.150 nan 0.000 0.444 329 E N -0.664 119.617 120.200 0.135 0.000 2.028 329 E HA -0.186 4.165 4.350 0.002 0.000 0.191 329 E C 1.935 178.569 176.600 0.057 0.000 0.988 329 E CA 1.304 57.778 56.400 0.124 0.000 0.799 329 E CB -0.215 29.617 29.700 0.219 0.000 0.755 329 E HN 0.413 nan 8.360 nan 0.000 0.447 330 L N 0.985 122.212 121.223 0.007 0.000 2.042 330 L HA -0.113 4.228 4.340 0.002 0.000 0.210 330 L C 2.223 179.114 176.870 0.035 0.000 1.076 330 L CA 2.209 56.932 54.840 -0.196 0.000 0.749 330 L CB -0.797 41.065 42.059 -0.330 0.000 0.893 330 L HN 0.197 nan 8.230 nan 0.000 0.432 331 A N -0.519 122.440 122.820 0.232 0.000 1.902 331 A HA -0.248 4.073 4.320 0.002 0.000 0.217 331 A C 2.574 180.226 177.584 0.114 0.000 1.181 331 A CA 1.853 54.041 52.037 0.253 0.000 0.623 331 A CB -0.643 18.499 19.000 0.236 0.000 0.818 331 A HN 0.503 nan 8.150 nan 0.000 0.443 332 R N -0.512 120.031 120.500 0.072 0.000 2.066 332 R HA -0.076 4.265 4.340 0.002 0.000 0.232 332 R C 2.431 178.732 176.300 0.002 0.000 1.131 332 R CA 1.340 57.463 56.100 0.038 0.000 0.955 332 R CB -0.243 30.077 30.300 0.033 0.000 0.851 332 R HN 0.537 nan 8.270 nan 0.000 0.432 333 R N 0.277 120.760 120.500 -0.028 0.000 2.081 333 R HA -0.094 4.247 4.340 0.002 0.000 0.235 333 R C 2.418 178.680 176.300 -0.063 0.000 1.131 333 R CA 1.420 57.476 56.100 -0.073 0.000 0.960 333 R CB -0.393 29.829 30.300 -0.130 0.000 0.856 333 R HN 0.253 nan 8.270 nan 0.000 0.436 334 L N 0.792 121.983 121.223 -0.053 0.000 2.131 334 L HA -0.139 4.202 4.340 0.002 0.000 0.210 334 L C 2.396 179.264 176.870 -0.004 0.000 1.092 334 L CA 1.374 56.188 54.840 -0.042 0.000 0.759 334 L CB -0.450 41.586 42.059 -0.040 0.000 0.903 334 L HN 0.296 nan 8.230 nan 0.000 0.435 335 S N -0.735 114.976 115.700 0.018 0.000 2.562 335 S HA 0.095 4.566 4.470 0.002 0.000 0.221 335 S C 1.507 176.116 174.600 0.015 0.000 0.975 335 S CA 0.354 58.571 58.200 0.029 0.000 0.918 335 S CB 0.159 63.386 63.200 0.045 0.000 0.772 335 S HN 0.525 nan 8.310 nan 0.000 0.531 336 G N 1.080 109.878 108.800 -0.003 0.000 2.182 336 G HA2 -0.182 3.779 3.960 0.002 0.000 0.248 336 G HA3 -0.182 3.779 3.960 0.002 0.000 0.248 336 G C -0.317 174.575 174.900 -0.014 0.000 1.042 336 G CA -0.017 45.076 45.100 -0.012 0.000 0.775 336 G HN 0.545 nan 8.290 nan 0.000 0.501 337 Q N -0.897 118.896 119.800 -0.013 0.000 2.266 337 Q HA 0.709 5.050 4.340 0.002 0.000 0.261 337 Q C -0.044 175.930 176.000 -0.044 0.000 0.985 337 Q CA -1.027 54.770 55.803 -0.009 0.000 0.873 337 Q CB 2.085 30.833 28.738 0.018 0.000 1.306 337 Q HN 0.189 nan 8.270 nan 0.000 0.447 338 L N 2.613 123.797 121.223 -0.065 0.000 2.357 338 L HA 0.443 4.784 4.340 0.002 0.000 0.273 338 L C -2.117 174.728 176.870 -0.041 0.000 1.080 338 L CA -1.896 52.844 54.840 -0.167 0.000 0.803 338 L CB 0.170 42.013 42.059 -0.361 0.000 1.174 338 L HN 0.380 nan 8.230 nan 0.000 0.443 339 P HA 0.040 nan 4.420 nan 0.000 0.266 339 P C -1.024 176.381 177.300 0.174 0.000 1.186 339 P CA -0.146 62.995 63.100 0.067 0.000 0.767 339 P CB 0.331 32.072 31.700 0.069 0.000 0.820 340 A N 3.260 126.155 122.820 0.125 0.000 2.522 340 A HA 0.046 4.368 4.320 0.002 0.000 0.256 340 A C 0.984 178.641 177.584 0.122 0.000 1.086 340 A CA 0.226 52.337 52.037 0.122 0.000 0.763 340 A CB -1.267 17.774 19.000 0.068 0.000 1.024 340 A HN 0.849 nan 8.150 nan 0.000 0.502 341 N N 1.403 120.168 118.700 0.109 0.000 2.735 341 N HA -0.171 4.570 4.740 0.002 0.000 0.248 341 N C 0.842 176.323 175.510 -0.047 0.000 1.083 341 N CA 0.742 53.785 53.050 -0.012 0.000 0.703 341 N CB -0.470 38.000 38.487 -0.028 0.000 1.005 341 N HN 0.966 nan 8.380 nan 0.000 0.550 342 W N 0.216 121.497 121.300 -0.033 0.000 2.402 342 W HA -0.090 4.572 4.660 0.002 0.000 0.286 342 W C 1.032 177.519 176.519 -0.053 0.000 1.221 342 W CA 1.392 58.708 57.345 -0.047 0.000 1.257 342 W CB -0.750 28.683 29.460 -0.044 0.000 1.120 342 W HN 0.183 nan 8.180 nan 0.000 0.551 343 E N 1.540 120.900 120.200 -1.401 0.000 2.396 343 E HA -0.154 4.197 4.350 0.002 0.000 0.200 343 E C 2.045 178.302 176.600 -0.573 0.000 1.023 343 E CA 1.672 57.316 56.400 -1.260 0.000 0.857 343 E CB -0.656 28.455 29.700 -0.981 0.000 0.775 343 E HN 0.121 nan 8.360 nan 0.000 0.525 344 S N 0.493 115.970 115.700 -0.371 0.000 2.428 344 S HA -0.049 4.422 4.470 0.002 0.000 0.230 344 S C 1.452 175.942 174.600 -0.185 0.000 1.014 344 S CA 0.719 58.785 58.200 -0.223 0.000 0.957 344 S CB 0.026 63.137 63.200 -0.149 0.000 0.784 344 S HN 0.221 nan 8.310 nan 0.000 0.499 345 K N 0.700 120.997 120.400 -0.172 0.000 2.487 345 K HA 0.181 4.502 4.320 0.002 0.000 0.192 345 K C -0.128 176.391 176.600 -0.134 0.000 1.027 345 K CA 0.044 56.256 56.287 -0.125 0.000 1.054 345 K CB -0.074 32.377 32.500 -0.081 0.000 0.824 345 K HN 0.330 nan 8.250 nan 0.000 0.510 346 L N 2.966 124.078 121.223 -0.185 0.000 2.410 346 L HA 0.112 4.453 4.340 0.002 0.000 0.273 346 L C -2.150 174.633 176.870 -0.145 0.000 1.152 346 L CA -1.981 52.763 54.840 -0.160 0.000 0.855 346 L CB 0.155 42.084 42.059 -0.217 0.000 1.129 346 L HN -0.126 nan 8.230 nan 0.000 0.463 347 P HA 0.154 nan 4.420 nan 0.000 0.275 347 P C -0.656 176.509 177.300 -0.226 0.000 1.228 347 P CA -0.365 62.612 63.100 -0.205 0.000 0.786 347 P CB 0.971 32.571 31.700 -0.166 0.000 0.927 348 T N -0.008 114.313 114.554 -0.388 0.000 2.893 348 T HA 0.717 5.068 4.350 0.002 0.000 0.291 348 T C -1.110 173.296 174.700 -0.491 0.000 1.028 348 T CA -0.520 61.428 62.100 -0.253 0.000 0.995 348 T CB 0.772 69.561 68.868 -0.132 0.000 1.051 348 T HN 0.199 nan 8.240 nan 0.000 0.470 349 Y N 0.143 120.441 120.300 -0.004 0.000 2.698 349 Y HA 0.788 5.339 4.550 0.002 0.000 0.332 349 Y C 0.739 176.645 175.900 0.010 0.000 1.119 349 Y CA -0.819 57.283 58.100 0.005 0.000 1.109 349 Y CB 2.080 40.548 38.460 0.013 0.000 1.308 349 Y HN 1.055 nan 8.280 nan 0.000 0.499 350 T N -2.874 111.797 114.554 0.196 0.000 2.883 350 T HA 0.625 4.976 4.350 0.002 0.000 0.296 350 T C 0.465 175.229 174.700 0.106 0.000 1.117 350 T CA -0.417 61.751 62.100 0.113 0.000 1.006 350 T CB 1.578 70.487 68.868 0.069 0.000 1.191 350 T HN 0.806 nan 8.240 nan 0.000 0.508 351 A N 0.373 123.238 122.820 0.075 0.000 2.186 351 A HA 0.007 4.329 4.320 0.002 0.000 0.219 351 A C 2.104 179.718 177.584 0.050 0.000 1.159 351 A CA 1.619 53.690 52.037 0.056 0.000 0.680 351 A CB -0.842 18.185 19.000 0.045 0.000 0.787 351 A HN 0.880 nan 8.150 nan 0.000 0.467 352 K N 0.222 120.655 120.400 0.055 0.000 2.217 352 K HA -0.053 4.269 4.320 0.002 0.000 0.202 352 K C -0.233 176.400 176.600 0.054 0.000 1.051 352 K CA 0.722 57.037 56.287 0.046 0.000 0.952 352 K CB 0.050 32.575 32.500 0.041 0.000 0.736 352 K HN 0.462 nan 8.250 nan 0.000 0.453 353 D N 0.230 120.679 120.400 0.081 0.000 2.358 353 D HA 0.043 4.685 4.640 0.002 0.000 0.244 353 D C -0.048 176.287 176.300 0.058 0.000 1.163 353 D CA 0.013 54.071 54.000 0.096 0.000 0.945 353 D CB 1.167 42.084 40.800 0.196 0.000 1.152 353 D HN -0.051 nan 8.370 nan 0.000 0.451 354 S N -0.300 115.430 115.700 0.051 0.000 2.584 354 S HA 0.358 4.830 4.470 0.002 0.000 0.270 354 S C 0.131 174.726 174.600 -0.008 0.000 1.346 354 S CA -0.707 57.506 58.200 0.022 0.000 1.018 354 S CB 0.725 63.940 63.200 0.026 0.000 0.899 354 S HN 0.539 nan 8.310 nan 0.000 0.542 355 A N 1.873 124.684 122.820 -0.015 0.000 2.409 355 A HA 0.551 4.872 4.320 0.002 0.000 0.267 355 A C -0.345 177.217 177.584 -0.037 0.000 1.127 355 A CA -0.424 51.593 52.037 -0.033 0.000 0.795 355 A CB -0.182 18.802 19.000 -0.027 0.000 1.061 355 A HN 0.576 nan 8.150 nan 0.000 0.502 356 V N 1.457 121.334 119.914 -0.061 0.000 2.962 356 V HA 0.699 4.821 4.120 0.002 0.000 0.313 356 V C 0.580 176.646 176.094 -0.046 0.000 1.099 356 V CA -0.629 61.640 62.300 -0.051 0.000 0.971 356 V CB 1.642 33.418 31.823 -0.078 0.000 1.028 356 V HN 1.215 nan 8.190 nan 0.000 0.430 357 A N 1.447 124.253 122.820 -0.023 0.000 2.440 357 A HA 0.418 4.739 4.320 0.002 0.000 0.251 357 A C 1.291 178.875 177.584 -0.001 0.000 1.089 357 A CA 0.279 52.308 52.037 -0.014 0.000 0.779 357 A CB 0.161 19.157 19.000 -0.006 0.000 1.022 357 A HN 0.961 nan 8.150 nan 0.000 0.492 358 T N 1.148 115.707 114.554 0.009 0.000 2.897 358 T HA -0.151 4.200 4.350 0.002 0.000 0.271 358 T C 1.941 176.688 174.700 0.077 0.000 1.084 358 T CA 1.667 63.788 62.100 0.035 0.000 1.123 358 T CB -0.244 68.654 68.868 0.050 0.000 0.865 358 T HN 0.721 nan 8.240 nan 0.000 0.496 359 R N 1.094 121.641 120.500 0.078 0.000 2.115 359 R HA 0.011 4.353 4.340 0.002 0.000 0.230 359 R C 2.372 178.741 176.300 0.116 0.000 1.111 359 R CA 1.176 57.348 56.100 0.120 0.000 0.976 359 R CB -0.052 30.318 30.300 0.116 0.000 0.870 359 R HN 0.216 nan 8.270 nan 0.000 0.445 360 K N 0.501 120.947 120.400 0.078 0.000 2.262 360 K HA 0.012 4.333 4.320 0.002 0.000 0.200 360 K C 2.033 178.674 176.600 0.067 0.000 1.049 360 K CA 0.368 56.698 56.287 0.072 0.000 0.979 360 K CB 0.141 32.672 32.500 0.051 0.000 0.773 360 K HN 0.215 nan 8.250 nan 0.000 0.474 361 L N 0.752 122.003 121.223 0.047 0.000 2.141 361 L HA -0.141 4.201 4.340 0.002 0.000 0.209 361 L C 2.568 179.487 176.870 0.081 0.000 1.094 361 L CA 0.950 55.815 54.840 0.041 0.000 0.763 361 L CB -0.372 41.666 42.059 -0.036 0.000 0.908 361 L HN 0.218 nan 8.230 nan 0.000 0.437 362 S N -0.075 115.694 115.700 0.115 0.000 2.356 362 S HA -0.270 4.201 4.470 0.002 0.000 0.223 362 S C 1.973 176.599 174.600 0.044 0.000 1.032 362 S CA 1.774 60.065 58.200 0.152 0.000 1.005 362 S CB -0.135 63.220 63.200 0.258 0.000 0.867 362 S HN 0.506 nan 8.310 nan 0.000 0.449 363 E N -0.289 119.965 120.200 0.090 0.000 2.097 363 E HA -0.166 4.185 4.350 0.002 0.000 0.196 363 E C 1.871 178.506 176.600 0.059 0.000 1.000 363 E CA 1.789 58.242 56.400 0.089 0.000 0.804 363 E CB -0.436 29.325 29.700 0.102 0.000 0.740 363 E HN 0.581 nan 8.360 nan 0.000 0.454 364 T N 0.515 115.104 114.554 0.058 0.000 2.720 364 T HA -0.149 4.202 4.350 0.002 0.000 0.268 364 T C 1.927 176.632 174.700 0.008 0.000 1.037 364 T CA 1.370 63.507 62.100 0.061 0.000 1.144 364 T CB -0.270 68.663 68.868 0.108 0.000 0.864 364 T HN 0.043 nan 8.240 nan 0.000 0.444 365 V N 1.532 121.406 119.914 -0.067 0.000 2.255 365 V HA -0.163 3.958 4.120 0.002 0.000 0.247 365 V C 2.516 178.485 176.094 -0.207 0.000 1.051 365 V CA 1.595 63.777 62.300 -0.197 0.000 1.018 365 V CB -0.737 30.795 31.823 -0.485 0.000 0.641 365 V HN 0.439 nan 8.190 nan 0.000 0.445 366 L N -0.446 120.654 121.223 -0.204 0.000 2.013 366 L HA -0.210 4.131 4.340 0.002 0.000 0.212 366 L C 2.717 179.620 176.870 0.056 0.000 1.073 366 L CA 1.677 56.459 54.840 -0.095 0.000 0.753 366 L CB -0.767 41.331 42.059 0.064 0.000 0.890 366 L HN 0.340 nan 8.230 nan 0.000 0.432 367 E N 0.007 120.288 120.200 0.134 0.000 2.153 367 E HA -0.215 4.136 4.350 0.002 0.000 0.194 367 E C 1.684 178.407 176.600 0.205 0.000 0.988 367 E CA 1.244 57.810 56.400 0.277 0.000 0.811 367 E CB -0.160 29.657 29.700 0.194 0.000 0.746 367 E HN 0.531 nan 8.360 nan 0.000 0.466 368 D N -0.328 120.092 120.400 0.033 0.000 2.194 368 D HA -0.098 4.543 4.640 0.002 0.000 0.204 368 D C 1.937 178.160 176.300 -0.129 0.000 0.964 368 D CA 0.882 54.846 54.000 -0.059 0.000 0.846 368 D CB 0.243 41.008 40.800 -0.059 0.000 0.962 368 D HN 0.204 nan 8.370 nan 0.000 0.490 369 V N -0.458 119.387 119.914 -0.115 0.000 3.643 369 V HA 0.066 4.187 4.120 0.002 0.000 0.280 369 V C 1.957 177.920 176.094 -0.217 0.000 1.351 369 V CA -0.021 62.215 62.300 -0.108 0.000 1.073 369 V CB -0.967 30.871 31.823 0.025 0.000 0.863 369 V HN 0.181 nan 8.190 nan 0.000 0.436 370 Y N 3.598 123.667 120.300 -0.386 0.000 2.274 370 Y HA -0.123 4.428 4.550 0.002 0.000 0.290 370 Y C 1.955 177.619 175.900 -0.394 0.000 1.145 370 Y CA 2.049 59.764 58.100 -0.641 0.000 1.203 370 Y CB -1.459 36.133 38.460 -1.446 0.000 0.984 370 Y HN 0.515 nan 8.280 nan 0.000 0.533 371 N N -0.929 117.195 118.700 -0.960 0.000 2.446 371 N HA -0.106 4.635 4.740 0.002 0.000 0.179 371 N C 1.394 176.737 175.510 -0.278 0.000 1.054 371 N CA 0.738 53.417 53.050 -0.617 0.000 0.905 371 N CB -0.229 37.826 38.487 -0.720 0.000 0.973 371 N HN 0.302 nan 8.380 nan 0.000 0.448 372 Q N 0.333 119.997 119.800 -0.227 0.000 2.212 372 Q HA 0.200 4.541 4.340 0.002 0.000 0.199 372 Q C 0.164 176.122 176.000 -0.070 0.000 0.950 372 Q CA 0.636 56.385 55.803 -0.089 0.000 0.863 372 Q CB 0.345 29.084 28.738 0.003 0.000 0.944 372 Q HN 0.478 nan 8.270 nan 0.000 0.465 373 L N 3.396 124.554 121.223 -0.108 0.000 2.335 373 L HA 0.235 4.576 4.340 0.002 0.000 0.268 373 L C -1.619 175.217 176.870 -0.056 0.000 1.037 373 L CA -1.330 53.445 54.840 -0.108 0.000 0.895 373 L CB 1.279 43.240 42.059 -0.163 0.000 1.266 373 L HN -0.082 nan 8.230 nan 0.000 0.439 374 P HA -0.153 nan 4.420 nan 0.000 0.230 374 P C 0.771 178.107 177.300 0.059 0.000 1.158 374 P CA 0.935 64.062 63.100 0.046 0.000 0.769 374 P CB 0.276 32.019 31.700 0.071 0.000 0.807 375 E N -0.533 119.664 120.200 -0.005 0.000 2.502 375 E HA -0.007 4.344 4.350 0.002 0.000 0.194 375 E C 0.469 177.126 176.600 0.096 0.000 1.062 375 E CA -0.251 56.120 56.400 -0.048 0.000 0.867 375 E CB -0.439 29.172 29.700 -0.149 0.000 0.888 375 E HN 0.210 nan 8.360 nan 0.000 0.510 376 L N 2.124 123.410 121.223 0.106 0.000 2.315 376 L HA 0.318 4.659 4.340 0.002 0.000 0.283 376 L C -0.449 176.622 176.870 0.335 0.000 1.089 376 L CA -0.178 54.775 54.840 0.189 0.000 0.833 376 L CB 0.794 42.901 42.059 0.079 0.000 1.170 376 L HN 0.147 nan 8.230 nan 0.000 0.442 377 I N 5.098 125.875 120.570 0.345 0.000 2.468 377 I HA 0.659 4.830 4.170 0.002 0.000 0.284 377 I C 0.093 176.240 176.117 0.049 0.000 1.038 377 I CA -0.178 61.279 61.300 0.262 0.000 1.083 377 I CB 1.051 39.108 38.000 0.095 0.000 1.223 377 I HN 0.656 nan 8.210 nan 0.000 0.443 378 G N 3.988 112.799 108.800 0.018 0.000 2.705 378 G HA2 0.885 4.847 3.960 0.002 0.000 0.299 378 G HA3 0.885 4.847 3.960 0.002 0.000 0.299 378 G C -0.542 173.927 174.900 -0.717 0.000 1.315 378 G CA -0.436 44.178 45.100 -0.809 0.000 1.045 378 G HN 0.965 nan 8.290 nan 0.000 0.517 379 G N -2.059 106.298 108.800 -0.737 0.000 2.349 379 G HA2 0.561 4.523 3.960 0.002 0.000 0.294 379 G HA3 0.561 4.523 3.960 0.002 0.000 0.294 379 G C -1.442 173.330 174.900 -0.213 0.000 1.380 379 G CA 0.504 45.163 45.100 -0.736 0.000 0.811 379 G HN 1.332 nan 8.290 nan 0.000 0.519 380 S N -1.761 113.881 115.700 -0.096 0.000 2.550 380 S HA 0.700 5.171 4.470 0.002 0.000 0.270 380 S C -0.371 174.256 174.600 0.046 0.000 1.145 380 S CA 0.430 58.651 58.200 0.034 0.000 0.852 380 S CB 1.543 64.814 63.200 0.118 0.000 1.119 380 S HN 2.064 nan 8.310 nan 0.000 0.465 381 A N 2.854 125.664 122.820 -0.016 0.000 3.094 381 A HA 0.533 4.854 4.320 0.002 0.000 0.288 381 A C 0.338 177.870 177.584 -0.087 0.000 1.519 381 A CA 0.230 52.242 52.037 -0.041 0.000 1.227 381 A CB -1.310 17.637 19.000 -0.088 0.000 1.175 381 A HN 1.148 nan 8.150 nan 0.000 0.568 382 D N -0.453 119.911 120.400 -0.060 0.000 2.870 382 D HA -0.161 4.481 4.640 0.002 0.000 0.228 382 D C -0.030 176.216 176.300 -0.089 0.000 1.147 382 D CA 1.340 55.295 54.000 -0.074 0.000 0.757 382 D CB -1.405 39.336 40.800 -0.099 0.000 1.091 382 D HN 0.494 nan 8.370 nan 0.000 0.429 383 L N -0.613 120.572 121.223 -0.063 0.000 3.431 383 L HA 0.204 4.545 4.340 0.002 0.000 0.316 383 L C 1.833 178.731 176.870 0.047 0.000 1.305 383 L CA 0.039 54.841 54.840 -0.063 0.000 0.995 383 L CB 0.395 42.317 42.059 -0.228 0.000 1.411 383 L HN -0.018 nan 8.230 nan 0.000 0.610 384 T N 1.268 115.869 114.554 0.077 0.000 2.649 384 T HA -0.149 4.203 4.350 0.002 0.000 0.268 384 T C -0.648 174.104 174.700 0.087 0.000 1.036 384 T CA 1.998 64.166 62.100 0.115 0.000 1.157 384 T CB -0.840 68.084 68.868 0.094 0.000 0.861 384 T HN 0.305 nan 8.240 nan 0.000 0.445 385 P HA 0.193 nan 4.420 nan 0.000 0.236 385 P C 1.071 178.455 177.300 0.141 0.000 1.177 385 P CA 0.748 63.898 63.100 0.082 0.000 0.773 385 P CB 0.135 31.870 31.700 0.057 0.000 0.878 386 S N -0.010 115.800 115.700 0.184 0.000 2.468 386 S HA 0.049 4.520 4.470 0.002 0.000 0.226 386 S C 1.664 176.478 174.600 0.358 0.000 1.051 386 S CA 0.376 58.761 58.200 0.308 0.000 0.943 386 S CB -0.449 62.975 63.200 0.373 0.000 0.810 386 S HN 0.159 nan 8.310 nan 0.000 0.509 387 N N 1.573 120.440 118.700 0.279 0.000 2.416 387 N HA 0.192 4.934 4.740 0.002 0.000 0.177 387 N C 0.331 175.990 175.510 0.247 0.000 1.036 387 N CA 0.271 53.494 53.050 0.289 0.000 0.901 387 N CB -0.362 38.277 38.487 0.253 0.000 0.976 387 N HN 0.267 nan 8.380 nan 0.000 0.444 388 L N 0.540 121.881 121.223 0.197 0.000 3.608 388 L HA -0.210 4.131 4.340 0.002 0.000 0.422 388 L C 0.802 177.779 176.870 0.178 0.000 1.260 388 L CA 0.315 55.247 54.840 0.154 0.000 0.889 388 L CB -2.502 39.646 42.059 0.148 0.000 1.821 388 L HN 0.123 nan 8.230 nan 0.000 0.884 389 T N -1.064 113.619 114.554 0.214 0.000 3.107 389 T HA 0.076 4.427 4.350 0.002 0.000 0.249 389 T C 0.891 175.749 174.700 0.264 0.000 1.096 389 T CA 0.223 62.526 62.100 0.339 0.000 1.012 389 T CB 0.009 69.146 68.868 0.447 0.000 0.977 389 T HN 0.380 nan 8.240 nan 0.000 0.527 390 R N 0.842 121.303 120.500 -0.065 0.000 2.393 390 R HA 0.468 4.809 4.340 0.002 0.000 0.310 390 R C -0.828 175.356 176.300 -0.193 0.000 0.968 390 R CA -1.167 54.644 56.100 -0.480 0.000 0.867 390 R CB 0.797 30.509 30.300 -0.980 0.000 1.124 390 R HN 0.425 nan 8.270 nan 0.000 0.450 391 W N 4.025 125.165 121.300 -0.267 0.000 2.237 391 W HA 0.344 5.006 4.660 0.002 0.000 0.335 391 W C 0.746 177.078 176.519 -0.312 0.000 1.230 391 W CA -0.899 56.266 57.345 -0.301 0.000 1.253 391 W CB 0.584 29.704 29.460 -0.566 0.000 1.129 391 W HN 0.558 nan 8.180 nan 0.000 0.590 392 K N 0.313 120.700 120.400 -0.022 0.000 2.057 392 K HA -0.238 4.083 4.320 0.002 0.000 0.207 392 K C 1.520 178.073 176.600 -0.078 0.000 1.049 392 K CA 1.904 58.155 56.287 -0.061 0.000 0.931 392 K CB -0.036 32.473 32.500 0.016 0.000 0.714 392 K HN 0.752 nan 8.250 nan 0.000 0.440 393 E N 0.037 120.234 120.200 -0.005 0.000 2.445 393 E HA 0.075 4.426 4.350 0.002 0.000 0.189 393 E C -0.723 175.873 176.600 -0.008 0.000 1.069 393 E CA -0.387 56.042 56.400 0.049 0.000 0.871 393 E CB 0.331 30.156 29.700 0.209 0.000 0.991 393 E HN 0.309 nan 8.360 nan 0.000 0.481 394 A N 0.941 123.570 122.820 -0.318 0.000 2.407 394 A HA 0.306 4.627 4.320 0.002 0.000 0.248 394 A C -0.462 176.967 177.584 -0.258 0.000 1.082 394 A CA -0.288 51.440 52.037 -0.515 0.000 0.785 394 A CB 0.431 18.560 19.000 -1.452 0.000 1.020 394 A HN 0.279 nan 8.150 nan 0.000 0.489 395 L N 1.666 122.815 121.223 -0.123 0.000 2.329 395 L HA 0.519 4.860 4.340 0.002 0.000 0.279 395 L C -0.868 175.977 176.870 -0.041 0.000 1.014 395 L CA -0.458 54.344 54.840 -0.063 0.000 0.814 395 L CB 1.635 43.691 42.059 -0.005 0.000 1.257 395 L HN 0.646 nan 8.230 nan 0.000 0.424 396 D N 3.016 123.397 120.400 -0.032 0.000 2.341 396 D HA 0.106 4.747 4.640 0.002 0.000 0.245 396 D C -0.796 175.523 176.300 0.032 0.000 1.106 396 D CA 0.360 54.372 54.000 0.020 0.000 0.905 396 D CB 0.756 41.565 40.800 0.015 0.000 1.202 396 D HN 0.410 nan 8.370 nan 0.000 0.426 397 F N 2.725 122.621 119.950 -0.090 0.000 2.438 397 F HA 0.169 4.697 4.527 0.002 0.000 0.360 397 F C -0.095 175.674 175.800 -0.052 0.000 1.118 397 F CA 0.252 58.216 58.000 -0.061 0.000 1.164 397 F CB 0.132 39.061 39.000 -0.118 0.000 1.131 397 F HN 0.016 nan 8.300 nan 0.000 0.527 398 Q N 6.144 125.746 119.800 -0.330 0.000 2.590 398 Q HA 0.378 4.719 4.340 0.002 0.000 0.295 398 Q C -2.810 172.812 176.000 -0.629 0.000 0.973 398 Q CA -2.112 53.527 55.803 -0.275 0.000 0.768 398 Q CB 1.909 30.552 28.738 -0.158 0.000 1.479 398 Q HN 0.298 nan 8.270 nan 0.000 0.419 399 P HA 0.153 nan 4.420 nan 0.000 0.275 399 P C -1.941 174.956 177.300 -0.672 0.000 1.228 399 P CA -1.046 61.500 63.100 -0.924 0.000 0.786 399 P CB 0.276 31.663 31.700 -0.521 0.000 0.927 400 P HA -0.177 nan 4.420 nan 0.000 0.218 400 P C 1.115 178.255 177.300 -0.267 0.000 1.148 400 P CA 1.634 64.498 63.100 -0.394 0.000 0.822 400 P CB -0.369 31.134 31.700 -0.328 0.000 0.784 401 S N -0.956 114.591 115.700 -0.255 0.000 2.547 401 S HA -0.099 4.372 4.470 0.002 0.000 0.235 401 S C 1.892 176.398 174.600 -0.156 0.000 0.980 401 S CA 1.071 59.165 58.200 -0.176 0.000 0.941 401 S CB -1.357 61.750 63.200 -0.156 0.000 0.763 401 S HN 0.273 nan 8.310 nan 0.000 0.532 402 S N 1.287 116.875 115.700 -0.186 0.000 2.406 402 S HA 0.293 4.765 4.470 0.002 0.000 0.228 402 S C 1.976 176.517 174.600 -0.099 0.000 1.020 402 S CA 0.798 58.916 58.200 -0.137 0.000 0.965 402 S CB -1.061 62.051 63.200 -0.146 0.000 0.798 402 S HN 1.275 nan 8.310 nan 0.000 0.488 403 G N 0.698 109.431 108.800 -0.113 0.000 2.205 403 G HA2 -0.326 3.635 3.960 0.002 0.000 0.261 403 G HA3 -0.326 3.635 3.960 0.002 0.000 0.261 403 G C 0.996 175.850 174.900 -0.076 0.000 0.980 403 G CA 0.714 45.762 45.100 -0.087 0.000 0.632 403 G HN 1.046 nan 8.290 nan 0.000 0.533 404 S N -0.244 115.409 115.700 -0.079 0.000 2.524 404 S HA 0.570 5.041 4.470 0.002 0.000 0.216 404 S C 1.238 175.792 174.600 -0.077 0.000 0.987 404 S CA 0.982 59.144 58.200 -0.062 0.000 0.909 404 S CB 1.041 64.218 63.200 -0.037 0.000 0.781 404 S HN 2.068 nan 8.310 nan 0.000 0.521 405 G N 1.391 110.123 108.800 -0.113 0.000 2.356 405 G HA2 0.454 4.415 3.960 0.002 0.000 0.281 405 G HA3 0.454 4.415 3.960 0.002 0.000 0.281 405 G C -2.117 172.658 174.900 -0.207 0.000 1.246 405 G CA -0.402 44.620 45.100 -0.129 0.000 0.889 405 G HN 0.506 nan 8.290 nan 0.000 0.486 406 N N -3.165 115.388 118.700 -0.245 0.000 3.116 406 N HA 0.384 5.125 4.740 0.002 0.000 0.244 406 N C -0.084 175.181 175.510 -0.408 0.000 1.485 406 N CA -0.809 52.019 53.050 -0.370 0.000 0.884 406 N CB 0.430 38.768 38.487 -0.248 0.000 1.415 406 N HN 0.306 nan 8.380 nan 0.000 0.524 407 Y N -0.357 119.625 120.300 -0.529 0.000 2.483 407 Y HA -0.067 4.484 4.550 0.002 0.000 0.291 407 Y C 2.272 178.007 175.900 -0.274 0.000 1.143 407 Y CA 1.296 58.935 58.100 -0.768 0.000 1.289 407 Y CB -0.641 37.507 38.460 -0.519 0.000 0.983 407 Y HN 0.765 nan 8.280 nan 0.000 0.556 408 S N -0.967 114.742 115.700 0.016 0.000 2.562 408 S HA 0.161 4.632 4.470 0.002 0.000 0.221 408 S C 1.386 176.070 174.600 0.139 0.000 0.975 408 S CA 0.067 58.317 58.200 0.083 0.000 0.918 408 S CB -0.654 62.559 63.200 0.023 0.000 0.772 408 S HN 0.263 nan 8.310 nan 0.000 0.531 409 G N 0.782 109.650 108.800 0.114 0.000 2.559 409 G HA2 0.298 4.259 3.960 0.002 0.000 0.235 409 G HA3 0.298 4.259 3.960 0.002 0.000 0.235 409 G C 0.285 175.351 174.900 0.276 0.000 1.266 409 G CA -0.737 44.454 45.100 0.151 0.000 0.847 409 G HN 0.447 nan 8.290 nan 0.000 0.583 410 R N 0.182 120.818 120.500 0.227 0.000 2.629 410 R HA 0.121 4.462 4.340 0.002 0.000 0.386 410 R C -1.076 175.295 176.300 0.118 0.000 1.071 410 R CA -0.282 55.981 56.100 0.271 0.000 1.104 410 R CB 0.604 31.218 30.300 0.522 0.000 1.370 410 R HN 0.540 nan 8.270 nan 0.000 0.574 411 Y N 0.762 120.961 120.300 -0.169 0.000 2.346 411 Y HA 0.447 4.998 4.550 0.002 0.000 0.332 411 Y C -0.878 174.874 175.900 -0.247 0.000 0.985 411 Y CA -1.262 56.636 58.100 -0.338 0.000 1.112 411 Y CB 0.913 39.062 38.460 -0.518 0.000 1.170 411 Y HN -0.087 nan 8.280 nan 0.000 0.447 412 I N 6.446 126.415 120.570 -1.002 0.000 2.377 412 I HA 0.474 4.645 4.170 0.002 0.000 0.293 412 I C -0.242 175.308 176.117 -0.946 0.000 0.987 412 I CA -1.061 59.713 61.300 -0.876 0.000 1.185 412 I CB 1.115 38.437 38.000 -1.129 0.000 1.341 412 I HN 0.368 nan 8.210 nan 0.000 0.455 413 R N 5.826 125.984 120.500 -0.569 0.000 2.391 413 R HA 0.183 4.524 4.340 0.002 0.000 0.310 413 R C -0.083 176.020 176.300 -0.329 0.000 1.174 413 R CA -0.369 55.517 56.100 -0.357 0.000 1.118 413 R CB -0.098 30.085 30.300 -0.194 0.000 1.134 413 R HN 0.625 nan 8.270 nan 0.000 0.524 414 Y N 0.795 120.947 120.300 -0.247 0.000 2.439 414 Y HA -0.037 4.514 4.550 0.002 0.000 0.292 414 Y C 1.857 177.658 175.900 -0.164 0.000 1.130 414 Y CA 1.236 59.212 58.100 -0.205 0.000 1.254 414 Y CB 0.069 38.398 38.460 -0.220 0.000 1.000 414 Y HN 0.837 nan 8.280 nan 0.000 0.554 415 G N 0.466 109.254 108.800 -0.022 0.000 2.782 415 G HA2 -0.273 3.688 3.960 0.002 0.000 0.228 415 G HA3 -0.273 3.688 3.960 0.002 0.000 0.228 415 G C -0.678 174.189 174.900 -0.056 0.000 1.372 415 G CA -0.484 44.580 45.100 -0.059 0.000 0.862 415 G HN 0.091 nan 8.290 nan 0.000 0.547 416 I N 1.390 121.912 120.570 -0.079 0.000 2.270 416 I HA 0.372 4.544 4.170 0.002 0.000 0.294 416 I C 1.176 177.249 176.117 -0.073 0.000 1.164 416 I CA 0.609 61.843 61.300 -0.111 0.000 1.680 416 I CB -0.083 37.834 38.000 -0.138 0.000 1.494 416 I HN 0.387 nan 8.210 nan 0.000 0.767 417 R N 3.227 123.698 120.500 -0.048 0.000 2.687 417 R HA 0.211 4.552 4.340 0.002 0.000 0.264 417 R C 0.520 176.821 176.300 0.003 0.000 1.715 417 R CA -0.271 55.825 56.100 -0.007 0.000 1.633 417 R CB 0.651 30.947 30.300 -0.006 0.000 1.353 417 R HN 0.247 nan 8.270 nan 0.000 0.653 418 E N 0.181 120.411 120.200 0.049 0.000 2.058 418 E HA -0.221 4.130 4.350 0.002 0.000 0.194 418 E C 1.456 178.206 176.600 0.250 0.000 0.997 418 E CA 1.477 57.962 56.400 0.142 0.000 0.801 418 E CB -0.071 29.746 29.700 0.194 0.000 0.746 418 E HN 0.518 nan 8.360 nan 0.000 0.450 419 H N -0.643 118.507 119.070 0.133 0.000 2.353 419 H HA -0.079 4.478 4.556 0.002 0.000 0.300 419 H C 1.972 177.323 175.328 0.039 0.000 1.090 419 H CA 0.906 57.019 56.048 0.109 0.000 1.327 419 H CB 0.105 29.915 29.762 0.081 0.000 1.383 419 H HN 0.246 nan 8.280 nan 0.000 0.508 420 A N 0.902 123.755 122.820 0.055 0.000 1.933 420 A HA -0.202 4.119 4.320 0.002 0.000 0.218 420 A C 2.458 179.970 177.584 -0.119 0.000 1.175 420 A CA 1.518 53.519 52.037 -0.059 0.000 0.628 420 A CB -0.748 18.222 19.000 -0.051 0.000 0.814 420 A HN 0.607 nan 8.150 nan 0.000 0.444 421 M N -0.053 119.406 119.600 -0.236 0.000 2.080 421 M HA -0.115 4.366 4.480 0.002 0.000 0.260 421 M C 2.046 178.060 176.300 -0.476 0.000 1.068 421 M CA 2.132 57.010 55.300 -0.704 0.000 1.109 421 M CB -0.519 31.470 32.600 -1.019 0.000 1.342 421 M HN 0.357 nan 8.290 nan 0.000 0.405 422 G N -0.504 108.234 108.800 -0.103 0.000 2.440 422 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 422 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 422 G C 1.474 176.387 174.900 0.022 0.000 1.154 422 G CA 1.014 46.200 45.100 0.144 0.000 0.767 422 G HN 0.658 nan 8.290 nan 0.000 0.552 423 A N 0.274 123.090 122.820 -0.007 0.000 1.970 423 A HA 0.233 4.554 4.320 0.002 0.000 0.216 423 A C 2.371 179.877 177.584 -0.130 0.000 1.170 423 A CA 0.863 52.860 52.037 -0.067 0.000 0.645 423 A CB -0.219 18.726 19.000 -0.091 0.000 0.816 423 A HN 0.363 nan 8.150 nan 0.000 0.447 424 I N -0.556 119.931 120.570 -0.138 0.000 2.315 424 I HA -0.264 3.907 4.170 0.002 0.000 0.248 424 I C 2.632 178.641 176.117 -0.180 0.000 1.117 424 I CA 1.153 62.375 61.300 -0.131 0.000 1.404 424 I CB -0.237 37.748 38.000 -0.026 0.000 1.071 424 I HN 0.336 nan 8.210 nan 0.000 0.419 425 M N 0.015 119.485 119.600 -0.217 0.000 2.159 425 M HA -0.197 4.284 4.480 0.002 0.000 0.263 425 M C 1.938 178.097 176.300 -0.235 0.000 1.063 425 M CA 1.572 56.732 55.300 -0.234 0.000 1.110 425 M CB -0.676 31.737 32.600 -0.311 0.000 1.374 425 M HN 0.271 nan 8.290 nan 0.000 0.411 426 N N 0.622 119.166 118.700 -0.260 0.000 2.120 426 N HA -0.085 4.656 4.740 0.002 0.000 0.188 426 N C 1.795 177.002 175.510 -0.504 0.000 1.024 426 N CA 1.646 54.417 53.050 -0.464 0.000 0.852 426 N CB -0.709 37.518 38.487 -0.433 0.000 1.003 426 N HN 0.424 nan 8.380 nan 0.000 0.424 427 G N 1.023 109.634 108.800 -0.316 0.000 2.418 427 G HA2 -0.151 3.810 3.960 0.002 0.000 0.217 427 G HA3 -0.151 3.810 3.960 0.002 0.000 0.217 427 G C 1.691 176.480 174.900 -0.186 0.000 1.158 427 G CA 0.355 45.315 45.100 -0.233 0.000 0.771 427 G HN 0.262 nan 8.290 nan 0.000 0.545 428 I N 0.816 121.245 120.570 -0.235 0.000 2.179 428 I HA -0.191 3.980 4.170 0.002 0.000 0.242 428 I C 3.046 179.099 176.117 -0.107 0.000 1.088 428 I CA 1.393 62.521 61.300 -0.286 0.000 1.357 428 I CB -0.206 37.573 38.000 -0.369 0.000 1.051 428 I HN 0.295 nan 8.210 nan 0.000 0.409 429 S N 0.746 116.385 115.700 -0.102 0.000 2.356 429 S HA -0.184 4.287 4.470 0.002 0.000 0.223 429 S C 2.214 176.847 174.600 0.055 0.000 1.032 429 S CA 1.414 59.617 58.200 0.005 0.000 1.005 429 S CB -0.280 62.893 63.200 -0.046 0.000 0.867 429 S HN 0.453 nan 8.310 nan 0.000 0.449 430 A N 0.177 122.943 122.820 -0.090 0.000 2.070 430 A HA 0.030 4.352 4.320 0.002 0.000 0.220 430 A C 1.885 179.536 177.584 0.111 0.000 1.159 430 A CA 1.308 53.340 52.037 -0.008 0.000 0.656 430 A CB -0.984 17.895 19.000 -0.202 0.000 0.800 430 A HN 0.710 nan 8.150 nan 0.000 0.453 431 F N 0.090 120.026 119.950 -0.023 0.000 2.134 431 F HA 0.250 4.778 4.527 0.002 0.000 0.299 431 F C 1.410 177.245 175.800 0.060 0.000 1.097 431 F CA 1.639 59.634 58.000 -0.009 0.000 1.264 431 F CB -0.137 38.819 39.000 -0.073 0.000 1.001 431 F HN 0.542 nan 8.300 nan 0.000 0.479 432 G N -1.200 107.714 108.800 0.190 0.000 2.337 432 G HA2 0.297 4.258 3.960 0.002 0.000 0.197 432 G HA3 0.297 4.258 3.960 0.002 0.000 0.197 432 G C 0.376 175.393 174.900 0.195 0.000 1.238 432 G CA 0.044 45.187 45.100 0.073 0.000 1.119 432 G HN 1.235 nan 8.290 nan 0.000 0.514 433 A N -1.002 121.829 122.820 0.018 0.000 2.748 433 A HA -0.066 4.255 4.320 0.002 0.000 0.297 433 A C 1.403 178.882 177.584 -0.175 0.000 1.508 433 A CA 2.222 54.210 52.037 -0.082 0.000 0.799 433 A CB -1.870 17.081 19.000 -0.080 0.000 1.011 433 A HN 2.879 nan 8.150 nan 0.000 0.500 434 N N -3.577 115.085 118.700 -0.062 0.000 2.714 434 N HA -0.222 4.519 4.740 0.002 0.000 0.250 434 N C -0.314 175.161 175.510 -0.059 0.000 1.117 434 N CA 1.532 54.547 53.050 -0.060 0.000 0.719 434 N CB -1.866 36.566 38.487 -0.093 0.000 1.081 434 N HN 0.782 nan 8.380 nan 0.000 0.557 435 Y N 0.439 120.769 120.300 0.050 0.000 2.717 435 Y HA 0.047 4.598 4.550 0.002 0.000 0.330 435 Y C 1.013 176.924 175.900 0.018 0.000 1.217 435 Y CA 0.455 58.578 58.100 0.037 0.000 1.506 435 Y CB 0.615 39.097 38.460 0.038 0.000 1.268 435 Y HN -0.089 nan 8.280 nan 0.000 0.561 436 K N 5.903 126.420 120.400 0.195 0.000 2.533 436 K HA 0.301 4.622 4.320 0.002 0.000 0.207 436 K C -2.862 173.846 176.600 0.181 0.000 1.052 436 K CA -2.011 54.353 56.287 0.129 0.000 1.030 436 K CB 0.586 33.118 32.500 0.054 0.000 1.522 436 K HN 0.348 nan 8.250 nan 0.000 0.543 437 P HA 0.197 nan 4.420 nan 0.000 0.278 437 P C -0.906 176.462 177.300 0.114 0.000 1.238 437 P CA -0.254 62.885 63.100 0.064 0.000 0.794 437 P CB 0.448 32.108 31.700 -0.066 0.000 0.955 438 Y N -1.083 119.194 120.300 -0.038 0.000 2.544 438 Y HA 0.816 5.367 4.550 0.002 0.000 0.342 438 Y C -0.874 174.948 175.900 -0.129 0.000 1.062 438 Y CA -1.256 56.793 58.100 -0.085 0.000 1.023 438 Y CB 1.104 39.598 38.460 0.057 0.000 1.308 438 Y HN 0.634 nan 8.280 nan 0.000 0.457 439 G N 0.091 108.727 108.800 -0.273 0.000 2.659 439 G HA2 0.596 4.558 3.960 0.002 0.000 0.296 439 G HA3 0.596 4.558 3.960 0.002 0.000 0.296 439 G C -1.360 173.449 174.900 -0.150 0.000 1.369 439 G CA -0.718 44.154 45.100 -0.379 0.000 0.937 439 G HN 1.127 nan 8.290 nan 0.000 0.485 440 G N -1.009 107.782 108.800 -0.016 0.000 2.448 440 G HA2 0.722 4.683 3.960 0.002 0.000 0.324 440 G HA3 0.722 4.683 3.960 0.002 0.000 0.324 440 G C -0.808 174.160 174.900 0.113 0.000 1.203 440 G CA -0.261 44.923 45.100 0.139 0.000 0.954 440 G HN 0.846 nan 8.290 nan 0.000 0.480 441 T N -0.545 114.133 114.554 0.208 0.000 2.693 441 T HA 0.513 4.864 4.350 0.002 0.000 0.304 441 T C -1.511 173.351 174.700 0.270 0.000 1.471 441 T CA -0.554 61.630 62.100 0.140 0.000 0.993 441 T CB 0.713 69.707 68.868 0.211 0.000 1.554 441 T HN 0.203 nan 8.240 nan 0.000 0.496 442 F N 2.681 122.715 119.950 0.139 0.000 2.412 442 F HA 0.363 4.891 4.527 0.002 0.000 0.348 442 F C 1.401 177.198 175.800 -0.004 0.000 1.102 442 F CA -1.452 56.570 58.000 0.036 0.000 1.196 442 F CB 0.495 39.460 39.000 -0.059 0.000 1.144 442 F HN 0.469 nan 8.300 nan 0.000 0.541 443 L N 3.074 124.411 121.223 0.189 0.000 2.103 443 L HA -0.313 4.028 4.340 0.002 0.000 0.215 443 L C 1.942 178.795 176.870 -0.027 0.000 1.080 443 L CA 1.938 56.815 54.840 0.061 0.000 0.764 443 L CB -1.070 41.014 42.059 0.041 0.000 0.890 443 L HN 0.715 nan 8.230 nan 0.000 0.435 444 N N -1.393 117.205 118.700 -0.170 0.000 2.381 444 N HA -0.163 4.578 4.740 0.002 0.000 0.182 444 N C 1.163 176.491 175.510 -0.302 0.000 1.025 444 N CA 1.158 54.005 53.050 -0.338 0.000 0.888 444 N CB -0.138 37.952 38.487 -0.661 0.000 0.965 444 N HN 0.422 nan 8.380 nan 0.000 0.438 445 F N -1.125 118.845 119.950 0.032 0.000 2.727 445 F HA 0.272 4.800 4.527 0.002 0.000 0.302 445 F C 1.720 177.516 175.800 -0.006 0.000 1.097 445 F CA -0.220 57.748 58.000 -0.053 0.000 1.330 445 F CB -0.249 38.599 39.000 -0.255 0.000 1.084 445 F HN -0.133 nan 8.300 nan 0.000 0.578 446 V N -0.896 119.059 119.914 0.069 0.000 2.759 446 V HA -0.210 3.911 4.120 0.002 0.000 0.256 446 V C 2.113 178.171 176.094 -0.059 0.000 1.080 446 V CA 1.868 64.034 62.300 -0.223 0.000 1.101 446 V CB -0.833 30.684 31.823 -0.511 0.000 0.698 446 V HN 0.298 nan 8.190 nan 0.000 0.477 447 S N -0.974 114.817 115.700 0.152 0.000 2.419 447 S HA -0.196 4.275 4.470 0.002 0.000 0.233 447 S C 1.807 176.497 174.600 0.151 0.000 1.016 447 S CA 1.279 59.593 58.200 0.190 0.000 0.974 447 S CB -0.429 62.885 63.200 0.189 0.000 0.786 447 S HN 0.612 nan 8.310 nan 0.000 0.492 448 Y N 1.308 121.618 120.300 0.017 0.000 2.403 448 Y HA 0.058 4.609 4.550 0.002 0.000 0.291 448 Y C 2.146 177.944 175.900 -0.170 0.000 1.143 448 Y CA 0.340 58.426 58.100 -0.023 0.000 1.257 448 Y CB -0.283 38.200 38.460 0.039 0.000 0.984 448 Y HN 0.295 nan 8.280 nan 0.000 0.550 449 A N -1.264 121.528 122.820 -0.047 0.000 2.465 449 A HA 0.520 4.841 4.320 0.002 0.000 0.255 449 A C 2.092 179.514 177.584 -0.270 0.000 1.274 449 A CA 0.508 52.413 52.037 -0.220 0.000 0.920 449 A CB -0.709 18.341 19.000 0.084 0.000 1.033 449 A HN 0.242 nan 8.150 nan 0.000 0.516 450 A N -0.013 122.700 122.820 -0.179 0.000 2.032 450 A HA -0.002 4.319 4.320 0.002 0.000 0.221 450 A C 2.205 179.776 177.584 -0.022 0.000 1.165 450 A CA 2.013 54.048 52.037 -0.003 0.000 0.645 450 A CB -0.926 18.105 19.000 0.051 0.000 0.807 450 A HN 0.744 nan 8.150 nan 0.000 0.453 451 G N -0.832 107.864 108.800 -0.173 0.000 2.402 451 G HA2 0.049 4.010 3.960 0.002 0.000 0.216 451 G HA3 0.049 4.010 3.960 0.002 0.000 0.216 451 G C 1.698 176.762 174.900 0.273 0.000 1.162 451 G CA 1.289 46.461 45.100 0.120 0.000 0.777 451 G HN 0.792 nan 8.290 nan 0.000 0.539 452 A N 0.042 123.095 122.820 0.388 0.000 1.898 452 A HA 0.220 4.541 4.320 0.002 0.000 0.214 452 A C 2.563 180.270 177.584 0.204 0.000 1.183 452 A CA 1.468 53.686 52.037 0.301 0.000 0.622 452 A CB -0.470 18.755 19.000 0.375 0.000 0.824 452 A HN 0.216 nan 8.150 nan 0.000 0.444 453 V N 0.604 120.612 119.914 0.156 0.000 2.332 453 V HA -0.286 3.835 4.120 0.002 0.000 0.248 453 V C 2.644 178.803 176.094 0.108 0.000 1.055 453 V CA 2.341 64.696 62.300 0.090 0.000 1.038 453 V CB -0.910 30.838 31.823 -0.127 0.000 0.651 453 V HN 0.737 nan 8.190 nan 0.000 0.450 454 R N 0.049 120.626 120.500 0.129 0.000 2.120 454 R HA -0.117 4.224 4.340 0.002 0.000 0.234 454 R C 2.106 178.469 176.300 0.105 0.000 1.123 454 R CA 1.524 57.694 56.100 0.118 0.000 0.975 454 R CB -0.271 30.095 30.300 0.110 0.000 0.866 454 R HN 0.478 nan 8.270 nan 0.000 0.446 455 L N 0.066 121.361 121.223 0.119 0.000 2.240 455 L HA -0.009 4.332 4.340 0.002 0.000 0.211 455 L C 2.176 179.134 176.870 0.146 0.000 1.106 455 L CA 0.703 55.616 54.840 0.121 0.000 0.793 455 L CB -0.077 42.056 42.059 0.123 0.000 0.927 455 L HN 0.216 nan 8.230 nan 0.000 0.446 456 S N 0.118 115.920 115.700 0.171 0.000 2.383 456 S HA -0.101 4.370 4.470 0.002 0.000 0.227 456 S C 2.164 176.822 174.600 0.097 0.000 1.026 456 S CA 1.145 59.466 58.200 0.202 0.000 0.981 456 S CB -0.069 63.246 63.200 0.192 0.000 0.818 456 S HN 0.494 nan 8.310 nan 0.000 0.472 457 A N 1.348 124.214 122.820 0.075 0.000 1.854 457 A HA 0.122 4.443 4.320 0.002 0.000 0.214 457 A C 2.097 179.714 177.584 0.056 0.000 1.192 457 A CA 0.897 52.965 52.037 0.051 0.000 0.611 457 A CB -0.799 18.232 19.000 0.052 0.000 0.832 457 A HN 0.430 nan 8.150 nan 0.000 0.442 458 L N -0.070 121.191 121.223 0.063 0.000 2.012 458 L HA -0.194 4.147 4.340 0.002 0.000 0.210 458 L C 2.518 179.423 176.870 0.057 0.000 1.073 458 L CA 2.129 57.008 54.840 0.065 0.000 0.748 458 L CB -0.121 41.982 42.059 0.073 0.000 0.891 458 L HN 0.380 nan 8.230 nan 0.000 0.431 459 S N -0.752 114.949 115.700 0.001 0.000 2.446 459 S HA 0.137 4.608 4.470 0.002 0.000 0.225 459 S C 1.140 175.730 174.600 -0.016 0.000 1.016 459 S CA 0.631 58.802 58.200 -0.048 0.000 0.943 459 S CB 0.247 63.152 63.200 -0.492 0.000 0.786 459 S HN 0.718 nan 8.310 nan 0.000 0.508 460 G N 2.442 111.210 108.800 -0.053 0.000 2.255 460 G HA2 -0.174 3.787 3.960 0.002 0.000 0.239 460 G HA3 -0.174 3.787 3.960 0.002 0.000 0.239 460 G C -0.463 174.474 174.900 0.062 0.000 1.083 460 G CA -0.538 44.613 45.100 0.086 0.000 0.826 460 G HN 0.551 nan 8.290 nan 0.000 0.493 461 H N 0.264 119.384 119.070 0.083 0.000 2.652 461 H HA 0.278 4.835 4.556 0.002 0.000 0.298 461 H C -2.027 173.325 175.328 0.039 0.000 1.076 461 H CA -1.681 54.379 56.048 0.020 0.000 1.360 461 H CB 1.704 31.413 29.762 -0.088 0.000 1.421 461 H HN 0.164 nan 8.280 nan 0.000 0.464 462 P HA -0.043 nan 4.420 nan 0.000 0.232 462 P C 0.458 177.808 177.300 0.084 0.000 1.738 462 P CA -0.107 63.048 63.100 0.092 0.000 0.948 462 P CB -0.506 31.225 31.700 0.053 0.000 1.943 463 V N -0.622 119.348 119.914 0.092 0.000 3.003 463 V HA 0.391 4.512 4.120 0.002 0.000 0.305 463 V C 0.127 176.263 176.094 0.071 0.000 1.078 463 V CA -0.519 61.811 62.300 0.051 0.000 1.083 463 V CB 0.730 32.554 31.823 0.002 0.000 1.039 463 V HN -0.004 nan 8.190 nan 0.000 0.481 464 I N 2.499 123.091 120.570 0.037 0.000 2.436 464 I HA 0.421 4.592 4.170 0.002 0.000 0.289 464 I C -1.078 175.055 176.117 0.027 0.000 1.010 464 I CA -0.105 61.243 61.300 0.080 0.000 1.098 464 I CB 1.765 39.817 38.000 0.086 0.000 1.266 464 I HN 0.677 nan 8.210 nan 0.000 0.434 465 W N 5.597 126.902 121.300 0.009 0.000 2.391 465 W HA 0.507 5.168 4.660 0.002 0.000 0.311 465 W C -0.434 176.108 176.519 0.039 0.000 1.087 465 W CA -0.609 56.741 57.345 0.008 0.000 1.209 465 W CB 1.588 30.996 29.460 -0.086 0.000 1.273 465 W HN 0.065 nan 8.180 nan 0.000 0.482 466 V N 4.730 124.828 119.914 0.307 0.000 2.247 466 V HA 0.373 4.494 4.120 0.002 0.000 0.262 466 V C 0.372 176.643 176.094 0.296 0.000 1.096 466 V CA -0.843 61.620 62.300 0.272 0.000 0.895 466 V CB -0.184 31.842 31.823 0.338 0.000 1.141 466 V HN 0.605 nan 8.190 nan 0.000 0.478 467 A N 4.058 127.033 122.820 0.259 0.000 2.506 467 A HA 0.594 4.915 4.320 0.002 0.000 0.320 467 A C 0.873 178.598 177.584 0.234 0.000 1.424 467 A CA -0.257 51.925 52.037 0.242 0.000 1.044 467 A CB -0.128 18.958 19.000 0.143 0.000 1.140 467 A HN 0.753 nan 8.150 nan 0.000 0.538 468 T N -0.597 114.148 114.554 0.318 0.000 2.810 468 T HA 0.437 4.788 4.350 0.002 0.000 0.277 468 T C 0.208 175.117 174.700 0.350 0.000 0.973 468 T CA -0.120 62.193 62.100 0.355 0.000 0.949 468 T CB 0.006 69.176 68.868 0.503 0.000 1.075 468 T HN 0.783 nan 8.240 nan 0.000 0.537 469 H N 0.365 119.430 119.070 -0.009 0.000 2.750 469 H HA -0.090 4.467 4.556 0.002 0.000 0.327 469 H C 0.705 175.970 175.328 -0.105 0.000 1.199 469 H CA 0.774 56.729 56.048 -0.155 0.000 1.149 469 H CB -1.813 27.634 29.762 -0.525 0.000 1.543 469 H HN 0.841 nan 8.280 nan 0.000 0.427 470 D N -1.004 119.413 120.400 0.029 0.000 2.371 470 D HA -0.027 4.614 4.640 0.002 0.000 0.221 470 D C 0.897 177.175 176.300 -0.038 0.000 0.986 470 D CA 1.011 55.015 54.000 0.007 0.000 0.899 470 D CB 0.305 41.120 40.800 0.025 0.000 0.902 470 D HN 0.551 nan 8.370 nan 0.000 0.530 471 S N -0.738 114.924 115.700 -0.063 0.000 2.755 471 S HA 0.247 4.718 4.470 0.002 0.000 0.286 471 S C 1.084 175.596 174.600 -0.145 0.000 1.207 471 S CA -0.371 57.757 58.200 -0.119 0.000 0.892 471 S CB -0.228 62.891 63.200 -0.135 0.000 1.240 471 S HN 0.075 nan 8.310 nan 0.000 0.525 472 I N -0.431 119.988 120.570 -0.252 0.000 3.010 472 I HA 0.237 4.409 4.170 0.002 0.000 0.271 472 I C 1.746 177.724 176.117 -0.232 0.000 1.293 472 I CA 1.257 62.398 61.300 -0.265 0.000 1.452 472 I CB -1.047 36.710 38.000 -0.405 0.000 1.082 472 I HN 0.707 nan 8.210 nan 0.000 0.484 473 G N 1.169 109.887 108.800 -0.138 0.000 2.559 473 G HA2 -0.092 3.870 3.960 0.002 0.000 0.216 473 G HA3 -0.092 3.870 3.960 0.002 0.000 0.216 473 G C 1.528 176.436 174.900 0.013 0.000 1.126 473 G CA 0.688 45.870 45.100 0.136 0.000 0.778 473 G HN 0.359 nan 8.290 nan 0.000 0.543 474 V N 0.663 120.539 119.914 -0.063 0.000 2.407 474 V HA 0.124 4.245 4.120 0.002 0.000 0.248 474 V C 2.322 178.391 176.094 -0.042 0.000 1.055 474 V CA 1.951 64.199 62.300 -0.086 0.000 1.049 474 V CB -0.972 30.815 31.823 -0.060 0.000 0.662 474 V HN 0.860 nan 8.190 nan 0.000 0.455 475 G N -0.373 108.414 108.800 -0.022 0.000 2.596 475 G HA2 -0.343 3.619 3.960 0.002 0.000 0.258 475 G HA3 -0.343 3.619 3.960 0.002 0.000 0.258 475 G C 0.540 175.433 174.900 -0.011 0.000 1.207 475 G CA 0.357 45.455 45.100 -0.003 0.000 0.954 475 G HN 0.335 nan 8.290 nan 0.000 0.551 476 E N 0.926 121.118 120.200 -0.014 0.000 2.209 476 E HA -0.010 4.341 4.350 0.002 0.000 0.196 476 E C 1.905 178.478 176.600 -0.045 0.000 0.993 476 E CA 1.313 57.699 56.400 -0.024 0.000 0.819 476 E CB -0.134 29.556 29.700 -0.018 0.000 0.745 476 E HN 0.451 nan 8.360 nan 0.000 0.477 477 D N -0.229 120.129 120.400 -0.071 0.000 2.221 477 D HA -0.033 4.608 4.640 0.002 0.000 0.204 477 D C 1.089 177.330 176.300 -0.098 0.000 0.982 477 D CA 1.385 55.287 54.000 -0.164 0.000 0.857 477 D CB -0.180 40.441 40.800 -0.298 0.000 0.934 477 D HN 0.252 nan 8.370 nan 0.000 0.475 478 G N 0.004 108.792 108.800 -0.020 0.000 2.685 478 G HA2 -0.193 3.768 3.960 0.002 0.000 0.387 478 G HA3 -0.193 3.768 3.960 0.002 0.000 0.387 478 G C -1.908 173.040 174.900 0.080 0.000 1.324 478 G CA -0.143 44.973 45.100 0.028 0.000 0.878 478 G HN -0.038 nan 8.290 nan 0.000 0.527 479 P HA -0.152 nan 4.420 nan 0.000 0.218 479 P C 1.931 179.282 177.300 0.085 0.000 1.148 479 P CA 3.024 66.181 63.100 0.096 0.000 0.822 479 P CB -0.467 31.279 31.700 0.078 0.000 0.784 480 T N -5.001 109.629 114.554 0.127 0.000 3.051 480 T HA -0.115 4.236 4.350 0.002 0.000 0.269 480 T C 1.355 176.166 174.700 0.185 0.000 1.127 480 T CA 1.237 63.441 62.100 0.173 0.000 1.107 480 T CB -0.915 68.114 68.868 0.269 0.000 0.898 480 T HN 0.198 nan 8.240 nan 0.000 0.517 481 H N 0.108 119.184 119.070 0.010 0.000 3.058 481 H HA 0.406 4.963 4.556 0.002 0.000 0.258 481 H C 0.451 175.681 175.328 -0.163 0.000 1.015 481 H CA -0.261 55.733 56.048 -0.089 0.000 1.210 481 H CB 0.375 30.144 29.762 0.012 0.000 1.481 481 H HN 0.420 nan 8.280 nan 0.000 0.492 482 Q N 2.065 121.878 119.800 0.021 0.000 2.314 482 Q HA 0.228 4.569 4.340 0.002 0.000 0.257 482 Q C -2.465 173.510 176.000 -0.041 0.000 0.975 482 Q CA -2.062 53.724 55.803 -0.029 0.000 0.933 482 Q CB 1.307 30.037 28.738 -0.014 0.000 1.195 482 Q HN 0.135 nan 8.270 nan 0.000 0.426 483 P HA 0.028 nan 4.420 nan 0.000 0.271 483 P C -0.263 176.995 177.300 -0.070 0.000 1.216 483 P CA 0.049 63.114 63.100 -0.060 0.000 0.776 483 P CB 0.855 32.519 31.700 -0.062 0.000 0.881 484 I N 1.680 122.216 120.570 -0.057 0.000 3.990 484 I HA 0.015 4.186 4.170 0.002 0.000 0.275 484 I C 1.730 177.785 176.117 -0.103 0.000 1.157 484 I CA 0.870 62.099 61.300 -0.118 0.000 1.338 484 I CB -0.730 37.158 38.000 -0.187 0.000 1.588 484 I HN 0.377 nan 8.210 nan 0.000 0.441 485 E N 0.861 121.015 120.200 -0.075 0.000 2.476 485 E HA 0.035 4.386 4.350 0.002 0.000 0.199 485 E C 1.333 177.912 176.600 -0.034 0.000 1.021 485 E CA 0.675 57.036 56.400 -0.066 0.000 0.907 485 E CB -0.406 29.249 29.700 -0.075 0.000 0.974 485 E HN 0.267 nan 8.360 nan 0.000 0.489 486 T N 2.825 117.373 114.554 -0.010 0.000 2.597 486 T HA -0.170 4.181 4.350 0.002 0.000 0.267 486 T C 2.056 176.785 174.700 0.049 0.000 1.053 486 T CA 1.999 64.120 62.100 0.036 0.000 1.165 486 T CB -0.345 68.561 68.868 0.063 0.000 0.863 486 T HN 0.144 nan 8.240 nan 0.000 0.427 487 L N 0.789 122.015 121.223 0.004 0.000 2.056 487 L HA -0.016 4.325 4.340 0.002 0.000 0.207 487 L C 3.199 180.001 176.870 -0.114 0.000 1.078 487 L CA 1.153 55.964 54.840 -0.050 0.000 0.749 487 L CB -0.943 41.045 42.059 -0.119 0.000 0.901 487 L HN 0.277 nan 8.230 nan 0.000 0.433 488 A N -0.406 122.353 122.820 -0.102 0.000 1.908 488 A HA -0.299 4.022 4.320 0.002 0.000 0.218 488 A C 2.217 179.764 177.584 -0.062 0.000 1.181 488 A CA 1.997 53.974 52.037 -0.101 0.000 0.627 488 A CB -1.072 17.891 19.000 -0.062 0.000 0.818 488 A HN 0.598 nan 8.150 nan 0.000 0.445 489 H N -2.064 116.878 119.070 -0.214 0.000 2.253 489 H HA -0.178 4.379 4.556 0.002 0.000 0.296 489 H C 1.807 176.932 175.328 -0.338 0.000 1.074 489 H CA 1.895 57.741 56.048 -0.337 0.000 1.263 489 H CB -0.251 29.184 29.762 -0.544 0.000 1.363 489 H HN 0.432 nan 8.280 nan 0.000 0.489 490 F N 0.976 120.746 119.950 -0.299 0.000 2.333 490 F HA -0.011 4.517 4.527 0.002 0.000 0.300 490 F C 2.524 178.202 175.800 -0.204 0.000 1.083 490 F CA 0.877 58.654 58.000 -0.372 0.000 1.395 490 F CB -0.174 38.580 39.000 -0.410 0.000 1.056 490 F HN 0.144 nan 8.300 nan 0.000 0.529 491 R N -1.069 119.408 120.500 -0.039 0.000 2.313 491 R HA 0.073 4.414 4.340 0.002 0.000 0.199 491 R C 1.622 177.932 176.300 0.017 0.000 0.958 491 R CA 0.601 56.665 56.100 -0.061 0.000 1.047 491 R CB -0.182 29.959 30.300 -0.265 0.000 0.955 491 R HN 0.113 nan 8.270 nan 0.000 0.481 492 S N 0.464 116.173 115.700 0.015 0.000 2.517 492 S HA 0.076 4.547 4.470 0.002 0.000 0.214 492 S C 0.255 174.888 174.600 0.054 0.000 0.991 492 S CA -0.309 57.910 58.200 0.032 0.000 0.906 492 S CB 0.249 63.461 63.200 0.020 0.000 0.789 492 S HN 0.075 nan 8.310 nan 0.000 0.513 493 L N 3.918 125.178 121.223 0.062 0.000 2.290 493 L HA 0.446 4.787 4.340 0.002 0.000 0.284 493 L C -2.780 174.141 176.870 0.085 0.000 1.078 493 L CA -2.215 52.671 54.840 0.076 0.000 0.815 493 L CB 0.113 42.225 42.059 0.089 0.000 1.162 493 L HN -0.133 nan 8.230 nan 0.000 0.435 494 P HA 0.210 nan 4.420 nan 0.000 0.271 494 P C -0.729 176.632 177.300 0.101 0.000 1.218 494 P CA 0.014 63.182 63.100 0.113 0.000 0.780 494 P CB 0.371 32.131 31.700 0.101 0.000 0.901 495 N N 0.715 119.503 118.700 0.147 0.000 2.726 495 N HA -0.185 4.556 4.740 0.002 0.000 0.253 495 N C -1.243 174.171 175.510 -0.160 0.000 1.059 495 N CA 0.637 53.717 53.050 0.050 0.000 0.701 495 N CB -1.497 37.044 38.487 0.089 0.000 0.899 495 N HN 0.508 nan 8.380 nan 0.000 0.548 496 I N 0.538 120.903 120.570 -0.341 0.000 2.715 496 I HA 0.170 4.341 4.170 0.002 0.000 0.288 496 I C -0.855 174.985 176.117 -0.462 0.000 1.371 496 I CA -0.584 60.508 61.300 -0.346 0.000 1.056 496 I CB 1.246 39.162 38.000 -0.141 0.000 1.339 496 I HN 0.140 nan 8.210 nan 0.000 0.425 497 Q N 5.630 125.146 119.800 -0.472 0.000 2.288 497 Q HA 0.476 4.817 4.340 0.002 0.000 0.254 497 Q C -0.987 174.904 176.000 -0.182 0.000 0.932 497 Q CA -0.471 55.147 55.803 -0.308 0.000 0.902 497 Q CB 2.165 30.874 28.738 -0.049 0.000 1.203 497 Q HN 0.463 nan 8.270 nan 0.000 0.415 498 V N 2.930 122.700 119.914 -0.239 0.000 2.315 498 V HA 0.195 4.316 4.120 0.002 0.000 0.265 498 V C -1.037 174.935 176.094 -0.203 0.000 1.019 498 V CA -0.857 61.336 62.300 -0.178 0.000 0.824 498 V CB -0.232 31.474 31.823 -0.194 0.000 1.072 498 V HN 0.703 nan 8.190 nan 0.000 0.448 499 W N 2.875 124.166 121.300 -0.015 0.000 2.238 499 W HA 0.539 5.200 4.660 0.002 0.000 0.321 499 W C 0.982 177.508 176.519 0.011 0.000 1.293 499 W CA -0.331 57.026 57.345 0.021 0.000 1.204 499 W CB 0.677 30.140 29.460 0.004 0.000 1.167 499 W HN 0.299 nan 8.180 nan 0.000 0.553 500 R N 4.516 125.175 120.500 0.264 0.000 2.655 500 R HA 0.187 4.528 4.340 0.002 0.000 0.261 500 R C -2.624 173.806 176.300 0.216 0.000 1.624 500 R CA -1.572 54.638 56.100 0.182 0.000 1.655 500 R CB 0.536 30.896 30.300 0.101 0.000 1.356 500 R HN 0.140 nan 8.270 nan 0.000 0.684 501 P HA -0.008 nan 4.420 nan 0.000 0.266 501 P C 0.088 177.479 177.300 0.150 0.000 1.195 501 P CA 0.349 63.585 63.100 0.226 0.000 0.768 501 P CB 1.489 33.302 31.700 0.188 0.000 0.838 502 A N 2.746 125.652 122.820 0.143 0.000 2.044 502 A HA 0.090 4.411 4.320 0.002 0.000 0.213 502 A C 0.750 178.364 177.584 0.051 0.000 1.169 502 A CA 1.120 53.212 52.037 0.091 0.000 0.724 502 A CB -0.266 18.790 19.000 0.093 0.000 0.840 502 A HN 0.689 nan 8.150 nan 0.000 0.463 503 D N -4.414 116.017 120.400 0.052 0.000 2.825 503 D HA 0.354 4.995 4.640 0.002 0.000 0.327 503 D C 1.164 177.433 176.300 -0.052 0.000 1.277 503 D CA 0.204 54.193 54.000 -0.018 0.000 0.950 503 D CB 0.192 40.987 40.800 -0.007 0.000 1.438 503 D HN -0.037 nan 8.370 nan 0.000 0.526 504 G N -0.230 108.436 108.800 -0.224 0.000 2.440 504 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 504 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 504 G C 1.118 176.088 174.900 0.118 0.000 1.154 504 G CA 0.886 45.793 45.100 -0.323 0.000 0.767 504 G HN 0.498 nan 8.290 nan 0.000 0.552 505 N N 0.664 119.468 118.700 0.173 0.000 2.244 505 N HA -0.045 4.696 4.740 0.002 0.000 0.183 505 N C 2.094 177.666 175.510 0.103 0.000 1.016 505 N CA 0.882 54.032 53.050 0.166 0.000 0.866 505 N CB -0.230 38.339 38.487 0.136 0.000 0.980 505 N HN 0.514 nan 8.380 nan 0.000 0.430 506 E N 0.242 120.511 120.200 0.115 0.000 2.208 506 E HA -0.034 4.318 4.350 0.002 0.000 0.193 506 E C 1.787 178.439 176.600 0.085 0.000 0.988 506 E CA 0.388 56.867 56.400 0.132 0.000 0.828 506 E CB 0.254 30.079 29.700 0.209 0.000 0.763 506 E HN 0.083 nan 8.360 nan 0.000 0.478 507 V N 0.647 120.619 119.914 0.095 0.000 2.453 507 V HA -0.191 3.930 4.120 0.002 0.000 0.247 507 V C 2.203 178.383 176.094 0.142 0.000 1.048 507 V CA 1.503 63.877 62.300 0.123 0.000 1.049 507 V CB -0.195 31.724 31.823 0.160 0.000 0.672 507 V HN 0.172 nan 8.190 nan 0.000 0.457 508 S N 0.178 115.942 115.700 0.106 0.000 2.402 508 S HA -0.107 4.364 4.470 0.002 0.000 0.229 508 S C 2.174 176.758 174.600 -0.027 0.000 1.021 508 S CA 1.333 59.571 58.200 0.065 0.000 0.974 508 S CB -0.316 62.905 63.200 0.036 0.000 0.800 508 S HN 0.645 nan 8.310 nan 0.000 0.484 509 A N 1.269 124.029 122.820 -0.099 0.000 1.929 509 A HA 0.265 4.587 4.320 0.002 0.000 0.216 509 A C 2.297 179.526 177.584 -0.591 0.000 1.176 509 A CA 1.407 53.311 52.037 -0.221 0.000 0.628 509 A CB -0.870 18.049 19.000 -0.135 0.000 0.816 509 A HN 0.486 nan 8.150 nan 0.000 0.444 510 A N -1.270 121.121 122.820 -0.715 0.000 1.877 510 A HA -0.083 4.238 4.320 0.002 0.000 0.216 510 A C 2.076 179.163 177.584 -0.828 0.000 1.186 510 A CA 1.549 52.795 52.037 -1.319 0.000 0.620 510 A CB -0.786 17.813 19.000 -0.667 0.000 0.822 510 A HN 0.555 nan 8.150 nan 0.000 0.443 511 Y N 0.483 120.577 120.300 -0.342 0.000 2.314 511 Y HA -0.161 4.390 4.550 0.002 0.000 0.293 511 Y C 2.469 178.370 175.900 0.001 0.000 1.129 511 Y CA 1.818 59.836 58.100 -0.138 0.000 1.201 511 Y CB -0.077 38.355 38.460 -0.046 0.000 0.999 511 Y HN 0.531 nan 8.280 nan 0.000 0.541 512 K N -0.027 120.448 120.400 0.124 0.000 2.062 512 K HA -0.139 4.182 4.320 0.002 0.000 0.205 512 K C 1.468 178.180 176.600 0.186 0.000 1.051 512 K CA 1.926 58.357 56.287 0.239 0.000 0.941 512 K CB -0.291 32.217 32.500 0.014 0.000 0.719 512 K HN 0.091 nan 8.250 nan 0.000 0.440 513 N N 0.638 119.340 118.700 0.004 0.000 2.188 513 N HA -0.061 4.680 4.740 0.002 0.000 0.184 513 N C 1.611 177.200 175.510 0.133 0.000 1.018 513 N CA 1.586 54.699 53.050 0.105 0.000 0.858 513 N CB -0.100 38.500 38.487 0.189 0.000 0.989 513 N HN 0.220 nan 8.380 nan 0.000 0.426 514 S N 0.442 116.150 115.700 0.014 0.000 2.368 514 S HA 0.023 4.494 4.470 0.002 0.000 0.224 514 S C 1.943 176.578 174.600 0.058 0.000 1.029 514 S CA 0.685 58.910 58.200 0.042 0.000 0.988 514 S CB -0.277 62.873 63.200 -0.084 0.000 0.838 514 S HN 0.226 nan 8.310 nan 0.000 0.462 515 L N 1.142 122.405 121.223 0.066 0.000 2.109 515 L HA -0.020 4.321 4.340 0.002 0.000 0.207 515 L C 2.409 179.262 176.870 -0.029 0.000 1.086 515 L CA 1.099 55.930 54.840 -0.015 0.000 0.760 515 L CB -0.401 41.582 42.059 -0.126 0.000 0.910 515 L HN 0.323 nan 8.230 nan 0.000 0.437 516 E N -0.771 119.489 120.200 0.101 0.000 2.347 516 E HA -0.078 4.274 4.350 0.002 0.000 0.196 516 E C 0.913 177.568 176.600 0.091 0.000 1.008 516 E CA -0.041 56.432 56.400 0.122 0.000 0.852 516 E CB 0.185 30.025 29.700 0.232 0.000 0.783 516 E HN 0.164 nan 8.360 nan 0.000 0.505 517 S N 0.498 116.255 115.700 0.095 0.000 2.549 517 S HA 0.035 4.506 4.470 0.002 0.000 0.283 517 S C 0.779 175.390 174.600 0.019 0.000 1.320 517 S CA 0.001 58.257 58.200 0.094 0.000 1.058 517 S CB 0.687 63.959 63.200 0.120 0.000 0.882 517 S HN 0.072 nan 8.310 nan 0.000 0.498 518 K N 2.254 122.635 120.400 -0.033 0.000 2.367 518 K HA 0.161 4.482 4.320 0.002 0.000 0.195 518 K C 0.305 176.592 176.600 -0.522 0.000 1.060 518 K CA 0.139 56.269 56.287 -0.261 0.000 1.022 518 K CB 0.219 32.524 32.500 -0.325 0.000 0.894 518 K HN 0.687 nan 8.250 nan 0.000 0.540 519 H N -0.802 118.340 119.070 0.119 0.000 3.367 519 H HA 0.181 4.738 4.556 0.002 0.000 0.257 519 H C -0.512 174.869 175.328 0.088 0.000 1.201 519 H CA 0.028 56.145 56.048 0.116 0.000 1.102 519 H CB 1.350 31.180 29.762 0.113 0.000 1.656 519 H HN -0.127 nan 8.280 nan 0.000 0.662 520 T N 4.682 119.317 114.554 0.135 0.000 2.840 520 T HA 0.277 4.628 4.350 0.002 0.000 0.287 520 T C -2.579 172.126 174.700 0.007 0.000 0.991 520 T CA -1.265 60.852 62.100 0.028 0.000 0.964 520 T CB 3.135 71.959 68.868 -0.073 0.000 0.954 520 T HN 0.003 nan 8.240 nan 0.000 0.438 521 P HA 0.407 nan 4.420 nan 0.000 0.277 521 P C -0.462 176.844 177.300 0.010 0.000 1.276 521 P CA -0.421 62.705 63.100 0.045 0.000 0.788 521 P CB 0.884 32.626 31.700 0.071 0.000 1.114 522 S N -0.942 114.801 115.700 0.073 0.000 2.550 522 S HA 0.666 5.137 4.470 0.002 0.000 0.270 522 S C -1.382 173.288 174.600 0.116 0.000 1.145 522 S CA -0.731 57.523 58.200 0.089 0.000 0.852 522 S CB 0.573 63.865 63.200 0.153 0.000 1.119 522 S HN 0.265 nan 8.310 nan 0.000 0.465 523 I N 3.513 124.125 120.570 0.070 0.000 2.478 523 I HA 0.468 4.639 4.170 0.002 0.000 0.287 523 I C -1.038 175.136 176.117 0.095 0.000 1.042 523 I CA -0.497 60.826 61.300 0.037 0.000 1.067 523 I CB 1.804 39.679 38.000 -0.208 0.000 1.233 523 I HN 0.529 nan 8.210 nan 0.000 0.431 524 I N 5.899 126.528 120.570 0.097 0.000 2.359 524 I HA 0.435 4.606 4.170 0.002 0.000 0.284 524 I C 0.479 176.659 176.117 0.104 0.000 1.018 524 I CA -0.523 60.834 61.300 0.094 0.000 1.173 524 I CB 1.514 39.466 38.000 -0.080 0.000 1.326 524 I HN 0.580 nan 8.210 nan 0.000 0.462 525 A N 8.460 131.344 122.820 0.106 0.000 2.347 525 A HA 0.668 4.990 4.320 0.002 0.000 0.287 525 A C -0.319 177.329 177.584 0.106 0.000 1.199 525 A CA -0.125 51.968 52.037 0.092 0.000 0.851 525 A CB 0.108 19.142 19.000 0.057 0.000 1.118 525 A HN 0.720 nan 8.150 nan 0.000 0.525 526 L N 2.591 123.885 121.223 0.119 0.000 2.334 526 L HA 0.516 4.857 4.340 0.002 0.000 0.273 526 L C 0.829 177.748 176.870 0.081 0.000 1.013 526 L CA -0.703 54.205 54.840 0.113 0.000 0.816 526 L CB 2.132 44.279 42.059 0.147 0.000 1.278 526 L HN 0.798 nan 8.230 nan 0.000 0.431 527 S N 0.977 116.706 115.700 0.048 0.000 2.617 527 S HA 0.310 4.781 4.470 0.002 0.000 0.269 527 S C 0.650 175.214 174.600 -0.061 0.000 1.292 527 S CA -0.528 57.671 58.200 -0.002 0.000 1.010 527 S CB 1.909 65.111 63.200 0.003 0.000 0.944 527 S HN 0.769 nan 8.310 nan 0.000 0.536 528 R N 0.760 121.159 120.500 -0.169 0.000 2.075 528 R HA 0.036 4.377 4.340 0.002 0.000 0.220 528 R C 1.018 177.238 176.300 -0.133 0.000 1.118 528 R CA 0.352 56.272 56.100 -0.300 0.000 0.986 528 R CB -0.208 29.746 30.300 -0.576 0.000 0.884 528 R HN 0.895 nan 8.270 nan 0.000 0.439 529 Q N 1.423 121.174 119.800 -0.082 0.000 2.382 529 Q HA 0.059 4.400 4.340 0.002 0.000 0.229 529 Q C -1.046 174.932 176.000 -0.037 0.000 1.006 529 Q CA -0.183 55.595 55.803 -0.042 0.000 0.916 529 Q CB 0.301 29.032 28.738 -0.013 0.000 1.235 529 Q HN 0.030 nan 8.270 nan 0.000 0.512 530 N N 0.935 119.613 118.700 -0.036 0.000 2.497 530 N HA 0.350 5.091 4.740 0.002 0.000 0.271 530 N C -0.723 174.757 175.510 -0.050 0.000 1.142 530 N CA -0.026 53.002 53.050 -0.037 0.000 0.965 530 N CB 0.517 38.986 38.487 -0.031 0.000 1.077 530 N HN 0.451 nan 8.380 nan 0.000 0.462 531 L N 3.380 124.574 121.223 -0.048 0.000 2.381 531 L HA 0.566 4.907 4.340 0.002 0.000 0.268 531 L C -2.116 174.724 176.870 -0.049 0.000 0.997 531 L CA -1.833 52.976 54.840 -0.051 0.000 0.818 531 L CB 2.780 44.815 42.059 -0.039 0.000 1.310 531 L HN 0.320 nan 8.230 nan 0.000 0.416 532 P HA 0.124 nan 4.420 nan 0.000 0.277 532 P C -1.495 175.784 177.300 -0.034 0.000 1.271 532 P CA -0.606 62.474 63.100 -0.034 0.000 0.795 532 P CB 0.741 32.428 31.700 -0.021 0.000 1.101 533 Q N 0.502 120.287 119.800 -0.025 0.000 2.274 533 Q HA 0.386 4.728 4.340 0.002 0.000 0.256 533 Q C -0.042 175.971 176.000 0.022 0.000 0.927 533 Q CA -0.444 55.352 55.803 -0.012 0.000 0.939 533 Q CB 0.616 29.358 28.738 0.006 0.000 1.201 533 Q HN 0.423 nan 8.270 nan 0.000 0.426 534 L N 1.652 122.899 121.223 0.040 0.000 2.371 534 L HA 0.180 4.522 4.340 0.002 0.000 0.272 534 L C 0.635 177.547 176.870 0.069 0.000 1.124 534 L CA -0.488 54.384 54.840 0.053 0.000 0.816 534 L CB 0.545 42.645 42.059 0.068 0.000 1.129 534 L HN 0.528 nan 8.230 nan 0.000 0.448 535 E N 1.630 121.865 120.200 0.059 0.000 2.001 535 E HA 0.437 4.788 4.350 0.002 0.000 0.279 535 E C 0.527 177.174 176.600 0.078 0.000 1.045 535 E CA 0.528 56.965 56.400 0.062 0.000 0.833 535 E CB 0.293 30.021 29.700 0.046 0.000 1.077 535 E HN 0.680 nan 8.360 nan 0.000 0.397 536 G N 3.027 111.889 108.800 0.103 0.000 2.425 536 G HA2 -0.195 3.766 3.960 0.002 0.000 0.177 536 G HA3 -0.195 3.766 3.960 0.002 0.000 0.177 536 G C 0.222 175.259 174.900 0.228 0.000 0.999 536 G CA -0.022 45.162 45.100 0.139 0.000 0.723 536 G HN 0.809 nan 8.290 nan 0.000 0.491 537 S N 0.252 116.081 115.700 0.215 0.000 2.669 537 S HA 0.868 5.339 4.470 0.002 0.000 0.270 537 S C 0.143 174.812 174.600 0.113 0.000 1.225 537 S CA 0.768 59.127 58.200 0.266 0.000 0.991 537 S CB 2.011 65.355 63.200 0.239 0.000 0.987 537 S HN 1.996 nan 8.310 nan 0.000 0.552 538 S N -0.342 115.361 115.700 0.005 0.000 2.597 538 S HA 0.365 4.836 4.470 0.002 0.000 0.274 538 S C 0.374 174.916 174.600 -0.096 0.000 1.132 538 S CA -0.918 57.260 58.200 -0.038 0.000 0.835 538 S CB -0.162 63.011 63.200 -0.046 0.000 1.092 538 S HN 0.608 nan 8.310 nan 0.000 0.457 539 I N 1.205 121.739 120.570 -0.060 0.000 2.226 539 I HA -0.181 3.990 4.170 0.002 0.000 0.245 539 I C 2.371 178.430 176.117 -0.096 0.000 1.100 539 I CA 1.637 62.894 61.300 -0.071 0.000 1.374 539 I CB -0.480 37.477 38.000 -0.071 0.000 1.057 539 I HN 0.737 nan 8.210 nan 0.000 0.413 540 E N 0.831 120.973 120.200 -0.097 0.000 2.058 540 E HA -0.168 4.183 4.350 0.002 0.000 0.194 540 E C 2.290 178.814 176.600 -0.127 0.000 0.997 540 E CA 1.674 58.019 56.400 -0.091 0.000 0.801 540 E CB -0.332 29.325 29.700 -0.071 0.000 0.746 540 E HN 0.301 nan 8.360 nan 0.000 0.450 541 S N 0.373 115.936 115.700 -0.229 0.000 2.371 541 S HA -0.046 4.425 4.470 0.002 0.000 0.224 541 S C 2.096 176.370 174.600 -0.543 0.000 1.029 541 S CA 0.820 58.781 58.200 -0.400 0.000 0.978 541 S CB -0.315 62.530 63.200 -0.591 0.000 0.833 541 S HN 0.401 nan 8.310 nan 0.000 0.466 542 A N 1.247 123.745 122.820 -0.537 0.000 2.019 542 A HA -0.032 4.290 4.320 0.002 0.000 0.219 542 A C 2.215 179.918 177.584 0.199 0.000 1.164 542 A CA 1.475 53.437 52.037 -0.125 0.000 0.644 542 A CB -0.763 18.261 19.000 0.039 0.000 0.805 542 A HN 0.402 nan 8.150 nan 0.000 0.449 543 S N -0.512 115.241 115.700 0.088 0.000 2.440 543 S HA -0.115 4.356 4.470 0.002 0.000 0.238 543 S C 1.644 176.406 174.600 0.270 0.000 1.010 543 S CA 1.469 59.781 58.200 0.186 0.000 0.972 543 S CB -0.189 63.046 63.200 0.059 0.000 0.774 543 S HN 0.652 nan 8.310 nan 0.000 0.501 544 K N 0.043 120.558 120.400 0.191 0.000 2.487 544 K HA 0.162 4.483 4.320 0.002 0.000 0.192 544 K C 1.538 178.353 176.600 0.358 0.000 1.027 544 K CA 0.480 56.874 56.287 0.178 0.000 1.054 544 K CB -0.028 32.502 32.500 0.051 0.000 0.824 544 K HN 0.380 nan 8.250 nan 0.000 0.510 545 G N 0.438 109.485 108.800 0.411 0.000 2.347 545 G HA2 -0.261 3.700 3.960 0.002 0.000 0.247 545 G HA3 -0.261 3.700 3.960 0.002 0.000 0.247 545 G C 0.335 175.423 174.900 0.314 0.000 1.037 545 G CA 0.003 45.282 45.100 0.298 0.000 0.622 545 G HN 0.591 nan 8.290 nan 0.000 0.521 546 G N -0.886 108.210 108.800 0.494 0.000 2.768 546 G HA2 0.835 4.796 3.960 0.002 0.000 0.297 546 G HA3 0.835 4.796 3.960 0.002 0.000 0.297 546 G C -1.016 174.192 174.900 0.514 0.000 1.430 546 G CA 0.257 45.461 45.100 0.172 0.000 1.030 546 G HN 1.724 nan 8.290 nan 0.000 0.553 547 Y N -0.971 119.384 120.300 0.091 0.000 2.656 547 Y HA 0.700 5.251 4.550 0.002 0.000 0.334 547 Y C -1.012 174.922 175.900 0.057 0.000 1.179 547 Y CA -1.808 56.391 58.100 0.164 0.000 1.050 547 Y CB 0.901 39.495 38.460 0.224 0.000 1.308 547 Y HN 0.472 nan 8.280 nan 0.000 0.456 548 V N 3.753 123.706 119.914 0.066 0.000 2.405 548 V HA 0.049 4.170 4.120 0.002 0.000 0.264 548 V C 0.903 176.965 176.094 -0.053 0.000 1.048 548 V CA 0.024 62.297 62.300 -0.046 0.000 0.966 548 V CB 0.429 32.269 31.823 0.029 0.000 1.015 548 V HN 0.901 nan 8.190 nan 0.000 0.477 549 L N 4.781 125.873 121.223 -0.217 0.000 2.068 549 L HA 0.103 4.444 4.340 0.002 0.000 0.204 549 L C 1.040 177.909 176.870 -0.001 0.000 1.076 549 L CA 1.783 56.549 54.840 -0.123 0.000 0.753 549 L CB 0.077 42.018 42.059 -0.197 0.000 0.910 549 L HN 0.671 nan 8.230 nan 0.000 0.439 550 Q N -0.220 119.567 119.800 -0.023 0.000 2.323 550 Q HA 0.311 4.652 4.340 0.002 0.000 0.271 550 Q C -1.486 174.514 176.000 0.000 0.000 1.048 550 Q CA -0.651 55.154 55.803 0.003 0.000 0.792 550 Q CB 2.341 31.078 28.738 -0.002 0.000 1.280 550 Q HN 0.063 nan 8.270 nan 0.000 0.441 551 D N 1.171 121.579 120.400 0.014 0.000 2.350 551 D HA 0.659 5.300 4.640 0.002 0.000 0.238 551 D C -1.272 175.035 176.300 0.012 0.000 0.989 551 D CA -0.567 53.441 54.000 0.013 0.000 0.921 551 D CB 2.196 43.011 40.800 0.024 0.000 1.297 551 D HN 0.332 nan 8.370 nan 0.000 0.490 552 V N -1.344 118.576 119.914 0.009 0.000 3.114 552 V HA 0.929 5.050 4.120 0.002 0.000 0.308 552 V C -0.773 175.326 176.094 0.009 0.000 1.168 552 V CA -1.157 61.148 62.300 0.009 0.000 1.015 552 V CB 1.257 33.084 31.823 0.007 0.000 1.050 552 V HN 0.656 nan 8.190 nan 0.000 0.433 553 A N 2.286 125.112 122.820 0.009 0.000 2.328 553 A HA 0.644 4.965 4.320 0.002 0.000 0.284 553 A C 0.562 178.151 177.584 0.007 0.000 1.160 553 A CA -0.086 51.957 52.037 0.009 0.000 0.818 553 A CB -0.450 18.555 19.000 0.009 0.000 1.087 553 A HN 1.504 nan 8.150 nan 0.000 0.504 554 N N 0.769 119.473 118.700 0.006 0.000 2.681 554 N HA -0.099 4.643 4.740 0.002 0.000 0.259 554 N C -2.573 172.941 175.510 0.006 0.000 1.066 554 N CA 0.842 53.895 53.050 0.005 0.000 0.717 554 N CB -1.379 37.111 38.487 0.005 0.000 0.885 554 N HN 0.612 nan 8.380 nan 0.000 0.547 555 P HA 0.110 nan 4.420 nan 0.000 0.271 555 P C 0.277 177.583 177.300 0.009 0.000 1.218 555 P CA 0.087 63.191 63.100 0.007 0.000 0.780 555 P CB 0.953 32.656 31.700 0.006 0.000 0.901 556 D N 0.939 121.346 120.400 0.011 0.000 2.333 556 D HA 0.169 4.810 4.640 0.002 0.000 0.208 556 D C 0.749 177.064 176.300 0.025 0.000 0.984 556 D CA 0.811 54.821 54.000 0.016 0.000 0.873 556 D CB 0.662 41.471 40.800 0.015 0.000 0.935 556 D HN 0.347 nan 8.370 nan 0.000 0.521 557 I N 0.049 120.633 120.570 0.024 0.000 2.882 557 I HA 0.237 4.408 4.170 0.002 0.000 0.298 557 I C -1.798 174.334 176.117 0.024 0.000 1.462 557 I CA -0.712 60.609 61.300 0.035 0.000 1.000 557 I CB 2.579 40.603 38.000 0.040 0.000 1.340 557 I HN -0.346 nan 8.210 nan 0.000 0.462 558 I N 7.037 127.625 120.570 0.030 0.000 2.362 558 I HA 0.379 4.550 4.170 0.002 0.000 0.289 558 I C -0.900 175.219 176.117 0.003 0.000 0.994 558 I CA -0.684 60.621 61.300 0.009 0.000 1.158 558 I CB 1.617 39.622 38.000 0.008 0.000 1.315 558 I HN 0.320 nan 8.210 nan 0.000 0.451 559 L N 7.300 128.513 121.223 -0.017 0.000 2.265 559 L HA 0.472 4.813 4.340 0.002 0.000 0.289 559 L C -0.603 176.231 176.870 -0.060 0.000 1.033 559 L CA -0.783 54.040 54.840 -0.027 0.000 0.814 559 L CB 1.552 43.601 42.059 -0.016 0.000 1.203 559 L HN 0.306 nan 8.230 nan 0.000 0.423 560 V N 2.681 122.545 119.914 -0.084 0.000 2.398 560 V HA 0.815 4.936 4.120 0.002 0.000 0.286 560 V C 0.244 176.240 176.094 -0.164 0.000 1.026 560 V CA -0.438 61.797 62.300 -0.109 0.000 0.868 560 V CB 1.205 32.990 31.823 -0.064 0.000 0.982 560 V HN 0.867 nan 8.190 nan 0.000 0.443 561 A N 3.573 126.338 122.820 -0.091 0.000 2.532 561 A HA 1.036 5.357 4.320 0.002 0.000 0.290 561 A C -0.193 177.432 177.584 0.068 0.000 1.143 561 A CA -0.201 51.799 52.037 -0.063 0.000 0.728 561 A CB 2.324 21.298 19.000 -0.043 0.000 1.317 561 A HN 1.017 nan 8.150 nan 0.000 0.414 562 T N -2.664 111.958 114.554 0.114 0.000 2.883 562 T HA 0.701 5.052 4.350 0.002 0.000 0.296 562 T C 0.906 175.669 174.700 0.105 0.000 1.117 562 T CA 0.575 62.777 62.100 0.169 0.000 1.006 562 T CB 0.963 70.002 68.868 0.286 0.000 1.191 562 T HN 2.632 nan 8.240 nan 0.000 0.508 563 G N 2.147 111.014 108.800 0.111 0.000 2.684 563 G HA2 -0.386 3.575 3.960 0.002 0.000 0.332 563 G HA3 -0.386 3.575 3.960 0.002 0.000 0.332 563 G C 1.360 176.289 174.900 0.048 0.000 1.306 563 G CA 2.107 47.257 45.100 0.083 0.000 1.002 563 G HN 2.116 nan 8.290 nan 0.000 0.545 564 S N -0.008 115.711 115.700 0.031 0.000 2.500 564 S HA 0.012 4.484 4.470 0.002 0.000 0.239 564 S C 1.698 176.287 174.600 -0.018 0.000 0.989 564 S CA 2.101 60.301 58.200 -0.001 0.000 0.951 564 S CB 0.023 63.227 63.200 0.007 0.000 0.759 564 S HN 0.614 nan 8.310 nan 0.000 0.523 565 E N 0.874 121.074 120.200 0.000 0.000 2.478 565 E HA 0.190 4.542 4.350 0.002 0.000 0.194 565 E C 1.781 178.388 176.600 0.011 0.000 1.045 565 E CA 0.094 56.498 56.400 0.007 0.000 0.868 565 E CB -0.252 29.445 29.700 -0.006 0.000 0.885 565 E HN 0.393 nan 8.360 nan 0.000 0.505 566 V N 0.899 120.817 119.914 0.008 0.000 2.261 566 V HA -0.293 3.828 4.120 0.002 0.000 0.246 566 V C 2.283 178.375 176.094 -0.003 0.000 1.047 566 V CA 2.069 64.368 62.300 -0.001 0.000 1.015 566 V CB -0.868 30.958 31.823 0.005 0.000 0.642 566 V HN 0.401 nan 8.190 nan 0.000 0.446 567 S N 0.736 116.433 115.700 -0.005 0.000 2.359 567 S HA -0.253 4.219 4.470 0.002 0.000 0.224 567 S C 1.985 176.581 174.600 -0.007 0.000 1.035 567 S CA 1.827 60.021 58.200 -0.010 0.000 1.018 567 S CB -0.842 62.343 63.200 -0.024 0.000 0.876 567 S HN 0.391 nan 8.310 nan 0.000 0.448 568 L N 2.017 123.237 121.223 -0.005 0.000 2.042 568 L HA -0.055 4.286 4.340 0.002 0.000 0.210 568 L C 2.444 179.338 176.870 0.040 0.000 1.076 568 L CA 1.972 56.825 54.840 0.021 0.000 0.749 568 L CB -0.957 41.135 42.059 0.054 0.000 0.893 568 L HN 0.312 nan 8.230 nan 0.000 0.432 569 S N -1.430 114.292 115.700 0.037 0.000 2.383 569 S HA -0.129 4.342 4.470 0.002 0.000 0.227 569 S C 1.950 176.557 174.600 0.012 0.000 1.026 569 S CA 1.222 59.440 58.200 0.030 0.000 0.981 569 S CB -0.308 62.899 63.200 0.012 0.000 0.818 569 S HN 0.338 nan 8.310 nan 0.000 0.472 570 V N 1.452 121.369 119.914 0.004 0.000 2.343 570 V HA -0.153 3.968 4.120 0.002 0.000 0.247 570 V C 2.532 178.629 176.094 0.004 0.000 1.051 570 V CA 1.803 64.103 62.300 0.001 0.000 1.036 570 V CB -0.532 31.291 31.823 0.000 0.000 0.654 570 V HN 0.342 nan 8.190 nan 0.000 0.451 571 E N 0.260 120.464 120.200 0.007 0.000 2.072 571 E HA -0.107 4.244 4.350 0.002 0.000 0.191 571 E C 2.201 178.807 176.600 0.010 0.000 0.985 571 E CA 1.399 57.803 56.400 0.007 0.000 0.801 571 E CB -0.504 29.200 29.700 0.007 0.000 0.750 571 E HN 0.529 nan 8.360 nan 0.000 0.452 572 A N 0.472 123.302 122.820 0.017 0.000 1.972 572 A HA -0.068 4.253 4.320 0.002 0.000 0.219 572 A C 2.329 179.916 177.584 0.005 0.000 1.169 572 A CA 1.836 53.881 52.037 0.014 0.000 0.635 572 A CB -0.730 18.286 19.000 0.026 0.000 0.810 572 A HN 0.313 nan 8.150 nan 0.000 0.446 573 A N -0.234 122.589 122.820 0.005 0.000 2.015 573 A HA -0.088 4.233 4.320 0.002 0.000 0.219 573 A C 2.071 179.656 177.584 0.001 0.000 1.163 573 A CA 1.549 53.587 52.037 0.001 0.000 0.646 573 A CB -0.306 18.694 19.000 -0.000 0.000 0.806 573 A HN 0.549 nan 8.150 nan 0.000 0.448 574 K N -0.841 119.561 120.400 0.002 0.000 2.057 574 K HA -0.070 4.251 4.320 0.002 0.000 0.206 574 K C 2.038 178.638 176.600 0.001 0.000 1.050 574 K CA 1.645 57.934 56.287 0.002 0.000 0.935 574 K CB -0.409 32.093 32.500 0.003 0.000 0.715 574 K HN 0.409 nan 8.250 nan 0.000 0.439 575 T N 2.241 116.795 114.554 -0.000 0.000 2.746 575 T HA -0.094 4.257 4.350 0.002 0.000 0.267 575 T C 1.898 176.595 174.700 -0.005 0.000 1.039 575 T CA 1.092 63.190 62.100 -0.003 0.000 1.142 575 T CB -0.186 68.680 68.868 -0.005 0.000 0.866 575 T HN 0.098 nan 8.240 nan 0.000 0.444 576 L N 0.714 121.933 121.223 -0.005 0.000 2.093 576 L HA -0.036 4.305 4.340 0.002 0.000 0.208 576 L C 3.012 179.880 176.870 -0.003 0.000 1.085 576 L CA 1.014 55.850 54.840 -0.006 0.000 0.755 576 L CB -0.650 41.406 42.059 -0.006 0.000 0.904 576 L HN 0.227 nan 8.230 nan 0.000 0.435 577 A N 0.230 123.049 122.820 -0.001 0.000 1.933 577 A HA -0.179 4.142 4.320 0.002 0.000 0.218 577 A C 2.568 180.152 177.584 -0.001 0.000 1.175 577 A CA 1.657 53.694 52.037 0.000 0.000 0.628 577 A CB -0.685 18.316 19.000 0.002 0.000 0.814 577 A HN 0.389 nan 8.150 nan 0.000 0.444 578 A N -0.108 122.711 122.820 -0.001 0.000 1.940 578 A HA -0.176 4.145 4.320 0.002 0.000 0.219 578 A C 1.899 179.481 177.584 -0.003 0.000 1.176 578 A CA 1.847 53.883 52.037 -0.002 0.000 0.631 578 A CB -0.370 18.629 19.000 -0.003 0.000 0.814 578 A HN 0.546 nan 8.150 nan 0.000 0.446 579 K N -0.754 119.643 120.400 -0.005 0.000 2.469 579 K HA 0.150 4.471 4.320 0.002 0.000 0.201 579 K C 0.224 176.822 176.600 -0.004 0.000 1.028 579 K CA 0.208 56.492 56.287 -0.006 0.000 1.170 579 K CB -0.204 32.291 32.500 -0.009 0.000 0.874 579 K HN 0.583 nan 8.250 nan 0.000 0.507 580 N N 0.794 119.493 118.700 -0.002 0.000 2.776 580 N HA -0.185 4.556 4.740 0.002 0.000 0.250 580 N C -1.151 174.359 175.510 -0.000 0.000 1.112 580 N CA 0.059 53.108 53.050 -0.001 0.000 0.733 580 N CB -0.485 38.002 38.487 -0.001 0.000 1.097 580 N HN 0.087 nan 8.380 nan 0.000 0.558 581 I N 1.720 122.290 120.570 -0.000 0.000 2.354 581 I HA 0.220 4.391 4.170 0.002 0.000 0.292 581 I C 0.054 176.172 176.117 0.002 0.000 0.989 581 I CA -0.171 61.130 61.300 0.001 0.000 1.188 581 I CB 1.528 39.528 38.000 -0.000 0.000 1.342 581 I HN -0.060 nan 8.210 nan 0.000 0.457 582 K N 5.593 125.995 120.400 0.004 0.000 2.262 582 K HA 0.733 5.054 4.320 0.002 0.000 0.282 582 K C -0.543 176.060 176.600 0.005 0.000 1.066 582 K CA -0.299 55.991 56.287 0.004 0.000 0.901 582 K CB 1.202 33.705 32.500 0.005 0.000 1.089 582 K HN 0.653 nan 8.250 nan 0.000 0.476 583 A N 3.395 126.216 122.820 0.003 0.000 2.318 583 A HA 0.476 4.797 4.320 0.002 0.000 0.317 583 A C -0.591 176.991 177.584 -0.003 0.000 1.159 583 A CA -0.828 51.210 52.037 0.002 0.000 0.799 583 A CB 0.738 19.738 19.000 0.001 0.000 1.194 583 A HN 0.802 nan 8.150 nan 0.000 0.479 584 R N 1.888 122.385 120.500 -0.006 0.000 2.349 584 R HA 0.584 4.926 4.340 0.002 0.000 0.299 584 R C -1.541 174.743 176.300 -0.028 0.000 1.027 584 R CA -0.078 56.014 56.100 -0.014 0.000 0.958 584 R CB 1.060 31.352 30.300 -0.012 0.000 1.047 584 R HN 0.366 nan 8.270 nan 0.000 0.468 585 V N 5.428 125.317 119.914 -0.041 0.000 2.378 585 V HA 0.361 4.482 4.120 0.002 0.000 0.288 585 V C -0.538 175.488 176.094 -0.114 0.000 1.016 585 V CA -0.811 61.451 62.300 -0.063 0.000 0.840 585 V CB 1.548 33.340 31.823 -0.051 0.000 0.994 585 V HN 0.616 nan 8.190 nan 0.000 0.431 586 V N 3.759 123.590 119.914 -0.138 0.000 2.483 586 V HA 0.560 4.681 4.120 0.002 0.000 0.295 586 V C 0.303 176.248 176.094 -0.249 0.000 1.035 586 V CA -0.231 61.938 62.300 -0.217 0.000 0.896 586 V CB 2.056 33.759 31.823 -0.200 0.000 0.986 586 V HN 0.866 nan 8.190 nan 0.000 0.447 587 S N 4.414 119.872 115.700 -0.404 0.000 2.475 587 S HA 0.693 5.164 4.470 0.002 0.000 0.298 587 S C -0.708 173.769 174.600 -0.206 0.000 1.119 587 S CA -0.548 57.471 58.200 -0.302 0.000 1.085 587 S CB 0.912 63.862 63.200 -0.415 0.000 1.028 587 S HN 0.667 nan 8.310 nan 0.000 0.489 588 L N 6.773 127.971 121.223 -0.042 0.000 2.594 588 L HA 0.398 4.739 4.340 0.002 0.000 0.245 588 L C -1.630 175.314 176.870 0.124 0.000 1.460 588 L CA -1.787 53.028 54.840 -0.042 0.000 0.865 588 L CB 1.697 43.675 42.059 -0.135 0.000 1.131 588 L HN 0.596 nan 8.230 nan 0.000 0.506 589 P HA -0.129 nan 4.420 nan 0.000 0.220 589 P C -0.076 177.209 177.300 -0.025 0.000 1.144 589 P CA 1.151 64.399 63.100 0.248 0.000 0.800 589 P CB 0.291 32.311 31.700 0.535 0.000 0.772 590 D N -2.493 117.780 120.400 -0.210 0.000 2.764 590 D HA 0.170 4.811 4.640 0.002 0.000 0.227 590 D C 0.434 176.749 176.300 0.025 0.000 1.347 590 D CA -0.643 53.098 54.000 -0.432 0.000 0.953 590 D CB 0.430 40.328 40.800 -1.503 0.000 1.476 590 D HN -0.378 nan 8.370 nan 0.000 0.585 591 F N 2.386 122.263 119.950 -0.122 0.000 2.046 591 F HA -0.048 4.480 4.527 0.002 0.000 0.297 591 F C 2.128 178.007 175.800 0.131 0.000 1.123 591 F CA 0.789 58.827 58.000 0.063 0.000 1.199 591 F CB -1.028 38.016 39.000 0.073 0.000 0.972 591 F HN 0.534 nan 8.300 nan 0.000 0.474 592 F N 0.994 121.033 119.950 0.148 0.000 2.043 592 F HA -0.326 4.202 4.527 0.002 0.000 0.297 592 F C 2.486 178.324 175.800 0.063 0.000 1.118 592 F CA 2.606 60.651 58.000 0.074 0.000 1.202 592 F CB -0.967 38.036 39.000 0.006 0.000 0.965 592 F HN -0.091 nan 8.300 nan 0.000 0.482 593 T N 0.649 115.286 114.554 0.138 0.000 2.746 593 T HA -0.228 4.123 4.350 0.002 0.000 0.267 593 T C 1.636 176.364 174.700 0.046 0.000 1.039 593 T CA 1.567 63.709 62.100 0.069 0.000 1.142 593 T CB -0.755 68.224 68.868 0.184 0.000 0.866 593 T HN 0.376 nan 8.240 nan 0.000 0.444 594 F N 2.447 122.376 119.950 -0.035 0.000 2.102 594 F HA -0.106 4.422 4.527 0.002 0.000 0.298 594 F C 1.881 177.669 175.800 -0.019 0.000 1.105 594 F CA 1.260 59.262 58.000 0.003 0.000 1.239 594 F CB -0.427 38.530 39.000 -0.072 0.000 0.991 594 F HN 0.042 nan 8.300 nan 0.000 0.474 595 D N 0.292 120.659 120.400 -0.055 0.000 2.221 595 D HA -0.165 4.476 4.640 0.002 0.000 0.204 595 D C 2.089 178.250 176.300 -0.231 0.000 0.982 595 D CA 1.107 55.020 54.000 -0.144 0.000 0.857 595 D CB -0.309 40.469 40.800 -0.037 0.000 0.934 595 D HN 0.338 nan 8.370 nan 0.000 0.475 596 K N 0.089 120.322 120.400 -0.277 0.000 2.365 596 K HA -0.035 4.286 4.320 0.002 0.000 0.199 596 K C 0.614 177.110 176.600 -0.174 0.000 1.045 596 K CA 0.274 56.407 56.287 -0.256 0.000 0.962 596 K CB 0.259 32.571 32.500 -0.314 0.000 0.759 596 K HN 0.183 nan 8.250 nan 0.000 0.469 597 Q N 0.946 120.632 119.800 -0.191 0.000 2.417 597 Q HA 0.126 4.467 4.340 0.002 0.000 0.241 597 Q C -2.268 173.663 176.000 -0.115 0.000 1.008 597 Q CA -1.893 53.825 55.803 -0.142 0.000 0.901 597 Q CB -0.237 28.449 28.738 -0.086 0.000 1.259 597 Q HN 0.088 nan 8.270 nan 0.000 0.489 598 P HA -0.038 nan 4.420 nan 0.000 0.271 598 P C 0.802 178.084 177.300 -0.029 0.000 1.216 598 P CA -0.307 62.774 63.100 -0.032 0.000 0.776 598 P CB 0.693 32.390 31.700 -0.005 0.000 0.881 599 L N 3.821 125.015 121.223 -0.049 0.000 2.021 599 L HA -0.245 4.096 4.340 0.002 0.000 0.215 599 L C 2.359 179.205 176.870 -0.040 0.000 1.074 599 L CA 2.178 56.982 54.840 -0.059 0.000 0.760 599 L CB -1.333 40.698 42.059 -0.046 0.000 0.889 599 L HN 0.552 nan 8.230 nan 0.000 0.433 600 E N -1.809 118.389 120.200 -0.004 0.000 2.209 600 E HA -0.320 4.031 4.350 0.002 0.000 0.196 600 E C 2.175 178.794 176.600 0.031 0.000 0.993 600 E CA 1.817 58.225 56.400 0.012 0.000 0.819 600 E CB -0.976 28.739 29.700 0.025 0.000 0.745 600 E HN 0.681 nan 8.360 nan 0.000 0.477 601 Y N 2.298 122.565 120.300 -0.054 0.000 2.176 601 Y HA 0.016 4.567 4.550 0.002 0.000 0.291 601 Y C 2.427 178.304 175.900 -0.038 0.000 1.122 601 Y CA 1.533 59.611 58.100 -0.037 0.000 1.128 601 Y CB -0.159 38.263 38.460 -0.063 0.000 1.005 601 Y HN -0.163 nan 8.280 nan 0.000 0.509 602 R N 0.219 120.522 120.500 -0.328 0.000 2.103 602 R HA -0.184 4.157 4.340 0.002 0.000 0.242 602 R C 2.214 178.428 176.300 -0.144 0.000 1.142 602 R CA 1.865 57.723 56.100 -0.403 0.000 0.960 602 R CB -0.852 29.155 30.300 -0.488 0.000 0.858 602 R HN 0.396 nan 8.270 nan 0.000 0.439 603 L N 1.249 122.405 121.223 -0.111 0.000 2.465 603 L HA -0.075 4.266 4.340 0.002 0.000 0.224 603 L C 2.351 179.183 176.870 -0.064 0.000 1.145 603 L CA 0.799 55.605 54.840 -0.056 0.000 0.834 603 L CB -0.202 41.835 42.059 -0.036 0.000 0.944 603 L HN 0.297 nan 8.230 nan 0.000 0.451 604 S N -2.044 113.584 115.700 -0.120 0.000 2.458 604 S HA -0.023 4.448 4.470 0.002 0.000 0.223 604 S C 1.680 176.211 174.600 -0.114 0.000 1.019 604 S CA 0.252 58.394 58.200 -0.096 0.000 0.937 604 S CB -0.011 63.141 63.200 -0.080 0.000 0.788 604 S HN 0.130 nan 8.310 nan 0.000 0.511 605 V N 1.278 121.088 119.914 -0.175 0.000 2.535 605 V HA 0.299 4.420 4.120 0.002 0.000 0.246 605 V C 0.938 176.997 176.094 -0.058 0.000 1.045 605 V CA 0.898 63.129 62.300 -0.115 0.000 1.058 605 V CB -0.466 31.296 31.823 -0.102 0.000 0.689 605 V HN 0.465 nan 8.190 nan 0.000 0.461 606 L N 3.215 124.429 121.223 -0.015 0.000 2.445 606 L HA 0.383 4.724 4.340 0.002 0.000 0.252 606 L C -2.459 174.413 176.870 0.005 0.000 1.105 606 L CA -1.362 53.478 54.840 -0.001 0.000 0.943 606 L CB 1.473 43.551 42.059 0.032 0.000 1.277 606 L HN 0.184 nan 8.230 nan 0.000 0.465 607 P HA 0.244 nan 4.420 nan 0.000 0.282 607 P C -0.856 176.460 177.300 0.027 0.000 1.287 607 P CA -0.506 62.598 63.100 0.007 0.000 0.792 607 P CB 1.399 33.099 31.700 0.001 0.000 1.163 608 D N -0.326 120.086 120.400 0.020 0.000 2.354 608 D HA 0.144 4.785 4.640 0.002 0.000 0.247 608 D C 0.552 176.860 176.300 0.014 0.000 1.138 608 D CA 0.256 54.271 54.000 0.025 0.000 0.958 608 D CB -0.302 40.504 40.800 0.010 0.000 1.144 608 D HN 0.340 nan 8.370 nan 0.000 0.458 609 N N -0.958 117.741 118.700 -0.003 0.000 2.741 609 N HA -0.146 4.595 4.740 0.002 0.000 0.250 609 N C -1.265 174.226 175.510 -0.031 0.000 1.115 609 N CA 0.520 53.553 53.050 -0.029 0.000 0.724 609 N CB -1.260 37.216 38.487 -0.019 0.000 1.090 609 N HN 0.125 nan 8.380 nan 0.000 0.558 610 V N -0.472 119.431 119.914 -0.018 0.000 2.711 610 V HA 0.421 4.542 4.120 0.002 0.000 0.304 610 V C -2.283 173.810 176.094 -0.000 0.000 1.097 610 V CA -1.465 60.831 62.300 -0.007 0.000 0.906 610 V CB 2.833 34.670 31.823 0.023 0.000 1.015 610 V HN -0.154 nan 8.190 nan 0.000 0.427 611 P HA 0.394 nan 4.420 nan 0.000 0.271 611 P C -0.820 176.586 177.300 0.176 0.000 1.216 611 P CA 0.143 63.219 63.100 -0.040 0.000 0.771 611 P CB 1.115 32.843 31.700 0.046 0.000 0.864 612 I N 3.557 124.356 120.570 0.380 0.000 2.406 612 I HA 0.458 4.629 4.170 0.002 0.000 0.290 612 I C 0.347 176.560 176.117 0.161 0.000 0.999 612 I CA -0.651 60.763 61.300 0.191 0.000 1.124 612 I CB 1.748 39.805 38.000 0.094 0.000 1.289 612 I HN 0.226 nan 8.210 nan 0.000 0.441 613 M N 6.538 126.189 119.600 0.086 0.000 2.253 613 M HA 0.499 4.980 4.480 0.002 0.000 0.314 613 M C -0.508 175.770 176.300 -0.037 0.000 1.019 613 M CA -0.298 55.034 55.300 0.053 0.000 0.932 613 M CB 1.693 34.324 32.600 0.052 0.000 1.606 613 M HN 0.682 nan 8.290 nan 0.000 0.430 614 S N 3.595 119.218 115.700 -0.128 0.000 2.646 614 S HA 0.827 5.298 4.470 0.002 0.000 0.276 614 S C -0.766 173.627 174.600 -0.345 0.000 1.222 614 S CA -0.706 57.248 58.200 -0.411 0.000 1.014 614 S CB 1.706 64.359 63.200 -0.912 0.000 0.991 614 S HN 0.607 nan 8.310 nan 0.000 0.533 615 V N 1.441 121.117 119.914 -0.398 0.000 2.532 615 V HA 0.654 4.775 4.120 0.002 0.000 0.294 615 V C -0.630 175.334 176.094 -0.217 0.000 1.036 615 V CA -0.368 61.850 62.300 -0.137 0.000 0.876 615 V CB 0.936 32.797 31.823 0.064 0.000 1.012 615 V HN 1.058 nan 8.190 nan 0.000 0.432 616 E N 3.071 123.131 120.200 -0.233 0.000 2.406 616 E HA 0.303 4.654 4.350 0.002 0.000 0.297 616 E C -0.354 176.012 176.600 -0.390 0.000 0.917 616 E CA -0.629 55.640 56.400 -0.219 0.000 0.795 616 E CB 2.446 32.140 29.700 -0.011 0.000 1.285 616 E HN 0.623 nan 8.360 nan 0.000 0.400 617 V N 3.367 122.909 119.914 -0.621 0.000 3.070 617 V HA 0.308 4.429 4.120 0.002 0.000 0.359 617 V C -0.085 175.739 176.094 -0.449 0.000 1.438 617 V CA 0.409 62.212 62.300 -0.829 0.000 1.571 617 V CB -1.569 29.694 31.823 -0.933 0.000 1.246 617 V HN 0.446 nan 8.190 nan 0.000 0.463 618 L N 0.021 121.090 121.223 -0.257 0.000 2.357 618 L HA 0.861 5.202 4.340 0.002 0.000 0.244 618 L C 0.710 177.541 176.870 -0.065 0.000 1.115 618 L CA -0.825 53.924 54.840 -0.152 0.000 0.919 618 L CB 1.336 43.352 42.059 -0.071 0.000 1.532 618 L HN 0.166 nan 8.230 nan 0.000 0.416 619 A N -0.136 122.657 122.820 -0.044 0.000 2.587 619 A HA 0.199 4.520 4.320 0.002 0.000 0.235 619 A C 1.016 178.684 177.584 0.140 0.000 1.044 619 A CA 0.777 52.813 52.037 -0.000 0.000 0.754 619 A CB -0.154 18.828 19.000 -0.030 0.000 0.968 619 A HN 0.853 nan 8.150 nan 0.000 0.509 620 T N -1.040 113.601 114.554 0.145 0.000 3.065 620 T HA -0.052 4.299 4.350 0.002 0.000 0.252 620 T C 1.532 176.384 174.700 0.253 0.000 1.099 620 T CA 1.103 63.370 62.100 0.277 0.000 1.063 620 T CB -0.755 68.215 68.868 0.169 0.000 0.948 620 T HN 1.099 nan 8.240 nan 0.000 0.506 621 T N 0.390 115.018 114.554 0.124 0.000 2.918 621 T HA -0.165 4.186 4.350 0.002 0.000 0.271 621 T C 2.040 176.773 174.700 0.056 0.000 1.104 621 T CA 1.194 63.338 62.100 0.072 0.000 1.114 621 T CB -1.490 67.388 68.868 0.018 0.000 0.855 621 T HN 0.787 nan 8.240 nan 0.000 0.518 622 C N -2.765 116.564 119.300 0.049 0.000 2.912 622 C HA 0.481 4.942 4.460 0.002 0.000 0.274 622 C C 2.060 176.995 174.990 -0.092 0.000 1.248 622 C CA -1.453 57.539 59.018 -0.044 0.000 1.694 622 C CB -2.046 25.631 27.740 -0.105 0.000 2.024 622 C HN 0.622 nan 8.230 nan 0.000 0.605 623 W N 2.100 123.460 121.300 0.100 0.000 2.595 623 W HA 0.199 4.861 4.660 0.002 0.000 0.257 623 W C 2.411 178.912 176.519 -0.030 0.000 1.267 623 W CA 0.836 58.230 57.345 0.082 0.000 1.300 623 W CB -0.383 29.151 29.460 0.122 0.000 1.120 623 W HN 0.467 nan 8.180 nan 0.000 0.618 624 G N 1.227 110.104 108.800 0.129 0.000 2.527 624 G HA2 -0.274 3.687 3.960 0.002 0.000 0.219 624 G HA3 -0.274 3.687 3.960 0.002 0.000 0.219 624 G C 1.452 176.299 174.900 -0.089 0.000 1.117 624 G CA 1.054 46.178 45.100 0.040 0.000 0.759 624 G HN 0.431 nan 8.290 nan 0.000 0.556 625 K N -1.190 119.051 120.400 -0.265 0.000 2.426 625 K HA 0.147 4.468 4.320 0.002 0.000 0.193 625 K C 0.943 177.254 176.600 -0.481 0.000 1.028 625 K CA 0.491 56.502 56.287 -0.460 0.000 1.047 625 K CB 0.011 32.112 32.500 -0.664 0.000 0.821 625 K HN 0.358 nan 8.250 nan 0.000 0.513 626 Y N 0.366 120.624 120.300 -0.070 0.000 2.441 626 Y HA 0.424 4.975 4.550 0.002 0.000 0.266 626 Y C 0.725 176.599 175.900 -0.043 0.000 1.093 626 Y CA -0.700 57.364 58.100 -0.061 0.000 1.246 626 Y CB 0.753 39.172 38.460 -0.068 0.000 1.262 626 Y HN 0.120 nan 8.280 nan 0.000 0.518 627 A N -0.895 122.022 122.820 0.161 0.000 2.354 627 A HA 0.574 4.896 4.320 0.002 0.000 0.321 627 A C -0.321 177.238 177.584 -0.041 0.000 1.125 627 A CA -0.390 51.683 52.037 0.060 0.000 0.799 627 A CB 0.676 19.776 19.000 0.167 0.000 1.293 627 A HN 0.379 nan 8.150 nan 0.000 0.452 628 H N -0.344 118.784 119.070 0.097 0.000 2.399 628 H HA 0.142 4.699 4.556 0.002 0.000 0.300 628 H C 0.102 175.532 175.328 0.169 0.000 1.048 628 H CA 1.157 57.268 56.048 0.104 0.000 1.370 628 H CB 0.367 30.138 29.762 0.015 0.000 1.428 628 H HN 0.501 nan 8.280 nan 0.000 0.534 629 Q N 0.020 119.977 119.800 0.262 0.000 2.423 629 Q HA 0.487 4.828 4.340 0.002 0.000 0.278 629 Q C -1.088 174.967 176.000 0.092 0.000 1.097 629 Q CA -0.558 55.337 55.803 0.153 0.000 0.809 629 Q CB 3.038 31.851 28.738 0.124 0.000 1.391 629 Q HN 0.042 nan 8.270 nan 0.000 0.428 630 S N 1.229 116.970 115.700 0.068 0.000 2.538 630 S HA 0.582 5.053 4.470 0.002 0.000 0.288 630 S C -1.426 173.248 174.600 0.124 0.000 1.108 630 S CA -0.529 57.700 58.200 0.048 0.000 0.971 630 S CB 1.004 64.245 63.200 0.070 0.000 1.041 630 S HN 0.454 nan 8.310 nan 0.000 0.483 631 F N 3.126 123.022 119.950 -0.090 0.000 2.347 631 F HA 0.765 5.293 4.527 0.002 0.000 0.366 631 F C 0.314 176.195 175.800 0.136 0.000 1.107 631 F CA -0.832 57.145 58.000 -0.039 0.000 1.058 631 F CB 0.346 39.279 39.000 -0.112 0.000 1.236 631 F HN 0.675 nan 8.300 nan 0.000 0.456 632 G N 5.379 114.287 108.800 0.180 0.000 2.911 632 G HA2 0.599 4.560 3.960 0.002 0.000 0.299 632 G HA3 0.599 4.560 3.960 0.002 0.000 0.299 632 G C -1.685 173.260 174.900 0.075 0.000 1.283 632 G CA -0.809 44.334 45.100 0.073 0.000 0.805 632 G HN 0.385 nan 8.290 nan 0.000 0.548 633 I N 1.178 121.702 120.570 -0.076 0.000 2.448 633 I HA 0.274 4.445 4.170 0.002 0.000 0.281 633 I C -0.984 175.044 176.117 -0.148 0.000 1.027 633 I CA -0.499 60.710 61.300 -0.152 0.000 1.111 633 I CB 2.087 39.831 38.000 -0.426 0.000 1.236 633 I HN 0.283 nan 8.210 nan 0.000 0.452 634 D N 7.348 127.695 120.400 -0.088 0.000 2.894 634 D HA 0.195 4.836 4.640 0.002 0.000 0.248 634 D C 0.032 176.242 176.300 -0.151 0.000 1.291 634 D CA 0.043 53.979 54.000 -0.107 0.000 0.840 634 D CB 0.385 41.158 40.800 -0.045 0.000 1.044 634 D HN 0.593 nan 8.370 nan 0.000 0.484 635 R N -1.910 118.466 120.500 -0.207 0.000 2.716 635 R HA 0.430 4.771 4.340 0.002 0.000 0.271 635 R C -0.780 175.371 176.300 -0.249 0.000 1.028 635 R CA -0.825 55.152 56.100 -0.205 0.000 0.883 635 R CB 0.381 30.692 30.300 0.018 0.000 1.250 635 R HN -0.321 nan 8.270 nan 0.000 0.465 636 F N 0.594 120.559 119.950 0.024 0.000 2.485 636 F HA 0.370 4.898 4.527 0.002 0.000 0.327 636 F C 1.801 177.637 175.800 0.061 0.000 1.203 636 F CA 1.367 59.376 58.000 0.016 0.000 1.295 636 F CB 0.379 39.404 39.000 0.043 0.000 1.191 636 F HN 0.791 nan 8.300 nan 0.000 0.588 637 G N -0.261 108.686 108.800 0.245 0.000 2.580 637 G HA2 0.573 4.534 3.960 0.002 0.000 0.225 637 G HA3 0.573 4.534 3.960 0.002 0.000 0.225 637 G C -1.256 173.851 174.900 0.345 0.000 1.521 637 G CA 0.067 45.306 45.100 0.233 0.000 1.068 637 G HN 0.928 nan 8.290 nan 0.000 0.564 638 A N -1.902 121.073 122.820 0.258 0.000 2.594 638 A HA 0.627 4.948 4.320 0.002 0.000 0.295 638 A C -0.497 177.105 177.584 0.029 0.000 1.071 638 A CA -0.214 51.888 52.037 0.108 0.000 0.685 638 A CB 1.336 20.316 19.000 -0.033 0.000 1.285 638 A HN 1.024 nan 8.150 nan 0.000 0.405 639 S N 0.176 115.864 115.700 -0.020 0.000 2.399 639 S HA 0.639 5.110 4.470 0.002 0.000 0.301 639 S C 0.230 174.796 174.600 -0.056 0.000 1.093 639 S CA 0.521 58.704 58.200 -0.028 0.000 1.077 639 S CB -0.177 63.008 63.200 -0.026 0.000 0.980 639 S HN 2.018 nan 8.310 nan 0.000 0.494 640 G N 3.713 112.489 108.800 -0.040 0.000 2.506 640 G HA2 0.311 4.272 3.960 0.002 0.000 0.292 640 G HA3 0.311 4.272 3.960 0.002 0.000 0.292 640 G C -1.752 173.144 174.900 -0.008 0.000 1.425 640 G CA -0.928 44.145 45.100 -0.044 0.000 0.788 640 G HN 0.487 nan 8.290 nan 0.000 0.490 641 K N 0.707 121.110 120.400 0.005 0.000 2.451 641 K HA 0.326 4.647 4.320 0.002 0.000 0.280 641 K C 1.565 178.209 176.600 0.073 0.000 1.020 641 K CA 0.375 56.682 56.287 0.033 0.000 1.008 641 K CB 1.563 34.084 32.500 0.035 0.000 0.917 641 K HN 0.669 nan 8.250 nan 0.000 0.478 642 A N 6.456 129.334 122.820 0.097 0.000 1.915 642 A HA -0.177 4.145 4.320 0.002 0.000 0.220 642 A C -0.569 177.223 177.584 0.347 0.000 1.198 642 A CA 1.601 53.751 52.037 0.188 0.000 0.647 642 A CB -1.311 17.809 19.000 0.200 0.000 0.825 642 A HN 0.570 nan 8.150 nan 0.000 0.456 643 P HA -0.140 nan 4.420 nan 0.000 0.216 643 P C 1.119 178.571 177.300 0.253 0.000 1.150 643 P CA 1.511 64.753 63.100 0.237 0.000 0.837 643 P CB -0.079 31.687 31.700 0.110 0.000 0.786 644 E N -0.782 119.523 120.200 0.175 0.000 2.107 644 E HA -0.070 4.281 4.350 0.002 0.000 0.191 644 E C 1.905 178.606 176.600 0.167 0.000 0.982 644 E CA 0.833 57.315 56.400 0.136 0.000 0.809 644 E CB -0.448 29.286 29.700 0.057 0.000 0.756 644 E HN 0.075 nan 8.360 nan 0.000 0.459 645 V N 0.826 120.839 119.914 0.165 0.000 2.427 645 V HA -0.222 3.899 4.120 0.002 0.000 0.248 645 V C 1.904 178.202 176.094 0.340 0.000 1.051 645 V CA 1.529 63.941 62.300 0.185 0.000 1.048 645 V CB -0.551 31.340 31.823 0.114 0.000 0.666 645 V HN 0.156 nan 8.190 nan 0.000 0.456 646 F N 0.637 120.761 119.950 0.289 0.000 2.134 646 F HA -0.121 4.407 4.527 0.002 0.000 0.299 646 F C 2.428 178.427 175.800 0.331 0.000 1.097 646 F CA 1.677 59.867 58.000 0.315 0.000 1.264 646 F CB -0.386 38.731 39.000 0.194 0.000 1.001 646 F HN 0.017 nan 8.300 nan 0.000 0.479 647 K N -0.589 120.064 120.400 0.423 0.000 2.026 647 K HA -0.219 4.103 4.320 0.002 0.000 0.208 647 K C 2.057 178.793 176.600 0.228 0.000 1.048 647 K CA 1.772 58.226 56.287 0.278 0.000 0.929 647 K CB -0.704 31.914 32.500 0.197 0.000 0.713 647 K HN 0.237 nan 8.250 nan 0.000 0.439 648 F N 0.705 120.664 119.950 0.015 0.000 2.202 648 F HA -0.171 4.357 4.527 0.002 0.000 0.301 648 F C 1.307 176.953 175.800 -0.257 0.000 1.082 648 F CA 1.341 59.234 58.000 -0.179 0.000 1.313 648 F CB -0.066 38.728 39.000 -0.343 0.000 1.024 648 F HN -0.109 nan 8.300 nan 0.000 0.495 649 F N 0.498 120.495 119.950 0.077 0.000 2.765 649 F HA 0.334 4.862 4.527 0.002 0.000 0.302 649 F C 1.906 177.779 175.800 0.121 0.000 1.111 649 F CA 0.450 58.455 58.000 0.009 0.000 1.359 649 F CB -0.051 39.062 39.000 0.188 0.000 1.097 649 F HN 0.140 nan 8.300 nan 0.000 0.577 650 G N -0.244 108.690 108.800 0.224 0.000 2.176 650 G HA2 -0.327 3.635 3.960 0.002 0.000 0.253 650 G HA3 -0.327 3.635 3.960 0.002 0.000 0.253 650 G C 0.290 175.308 174.900 0.196 0.000 0.979 650 G CA -0.409 44.790 45.100 0.165 0.000 0.641 650 G HN 0.230 nan 8.290 nan 0.000 0.530 651 F N 2.518 122.681 119.950 0.355 0.000 2.661 651 F HA 0.526 5.055 4.527 0.002 0.000 0.356 651 F C 1.066 177.015 175.800 0.248 0.000 1.244 651 F CA 0.534 58.718 58.000 0.306 0.000 1.290 651 F CB 0.696 39.848 39.000 0.253 0.000 1.677 651 F HN -0.021 nan 8.300 nan 0.000 0.649 652 T N 1.922 116.632 114.554 0.260 0.000 2.908 652 T HA 0.271 4.622 4.350 0.002 0.000 0.290 652 T C -1.701 173.066 174.700 0.112 0.000 1.034 652 T CA -1.762 60.431 62.100 0.155 0.000 1.010 652 T CB 2.078 71.014 68.868 0.114 0.000 1.068 652 T HN -0.005 nan 8.240 nan 0.000 0.481 653 P HA -0.143 nan 4.420 nan 0.000 0.213 653 P C 1.452 178.767 177.300 0.026 0.000 1.170 653 P CA 1.041 64.170 63.100 0.048 0.000 0.902 653 P CB 0.177 31.893 31.700 0.026 0.000 0.789 654 E N -0.401 119.805 120.200 0.011 0.000 2.338 654 E HA -0.074 4.277 4.350 0.002 0.000 0.197 654 E C 2.170 178.745 176.600 -0.043 0.000 1.007 654 E CA 1.566 57.957 56.400 -0.015 0.000 0.849 654 E CB -1.589 28.103 29.700 -0.014 0.000 0.774 654 E HN 0.260 nan 8.360 nan 0.000 0.506 655 G N 1.558 110.340 108.800 -0.030 0.000 2.394 655 G HA2 -0.149 3.812 3.960 0.002 0.000 0.215 655 G HA3 -0.149 3.812 3.960 0.002 0.000 0.215 655 G C 1.769 176.554 174.900 -0.193 0.000 1.165 655 G CA 0.825 45.868 45.100 -0.095 0.000 0.784 655 G HN 0.226 nan 8.290 nan 0.000 0.535 656 V N 1.407 121.286 119.914 -0.058 0.000 2.379 656 V HA -0.036 4.085 4.120 0.002 0.000 0.245 656 V C 3.292 179.328 176.094 -0.095 0.000 1.044 656 V CA 1.804 64.073 62.300 -0.052 0.000 1.036 656 V CB -0.619 31.273 31.823 0.115 0.000 0.664 656 V HN 0.448 nan 8.190 nan 0.000 0.453 657 A N -0.311 122.474 122.820 -0.059 0.000 1.908 657 A HA -0.288 4.033 4.320 0.002 0.000 0.218 657 A C 2.286 179.819 177.584 -0.086 0.000 1.181 657 A CA 2.063 54.068 52.037 -0.054 0.000 0.627 657 A CB -0.544 18.437 19.000 -0.033 0.000 0.818 657 A HN 0.616 nan 8.150 nan 0.000 0.445 658 E N -0.148 119.982 120.200 -0.116 0.000 2.058 658 E HA -0.246 4.105 4.350 0.002 0.000 0.194 658 E C 2.233 178.732 176.600 -0.167 0.000 0.997 658 E CA 1.333 57.654 56.400 -0.132 0.000 0.801 658 E CB -0.148 29.462 29.700 -0.151 0.000 0.746 658 E HN 0.615 nan 8.360 nan 0.000 0.450 659 R N -0.168 120.183 120.500 -0.250 0.000 2.115 659 R HA -0.072 4.270 4.340 0.002 0.000 0.230 659 R C 2.368 178.568 176.300 -0.167 0.000 1.111 659 R CA 0.888 56.817 56.100 -0.285 0.000 0.976 659 R CB -0.219 29.771 30.300 -0.517 0.000 0.870 659 R HN 0.169 nan 8.270 nan 0.000 0.445 660 A N 1.270 124.022 122.820 -0.112 0.000 1.898 660 A HA -0.171 4.150 4.320 0.002 0.000 0.216 660 A C 2.042 179.606 177.584 -0.033 0.000 1.181 660 A CA 0.979 52.987 52.037 -0.047 0.000 0.620 660 A CB -0.280 18.705 19.000 -0.026 0.000 0.819 660 A HN 0.285 nan 8.150 nan 0.000 0.442 661 Q N -0.284 119.486 119.800 -0.049 0.000 2.124 661 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 661 Q C 1.870 177.848 176.000 -0.036 0.000 0.977 661 Q CA 1.361 57.143 55.803 -0.035 0.000 0.850 661 Q CB -0.162 28.550 28.738 -0.043 0.000 0.901 661 Q HN 0.528 nan 8.270 nan 0.000 0.429 662 K N -0.109 120.249 120.400 -0.070 0.000 2.148 662 K HA -0.049 4.272 4.320 0.002 0.000 0.204 662 K C 2.068 178.632 176.600 -0.060 0.000 1.050 662 K CA 1.258 57.498 56.287 -0.078 0.000 0.942 662 K CB -0.166 32.255 32.500 -0.133 0.000 0.724 662 K HN 0.199 nan 8.250 nan 0.000 0.446 663 T N 2.093 116.618 114.554 -0.049 0.000 2.821 663 T HA -0.021 4.331 4.350 0.002 0.000 0.267 663 T C 2.082 176.861 174.700 0.132 0.000 1.046 663 T CA 0.851 62.959 62.100 0.013 0.000 1.139 663 T CB -0.129 68.784 68.868 0.076 0.000 0.871 663 T HN 0.120 nan 8.240 nan 0.000 0.454 664 I N 1.505 122.133 120.570 0.096 0.000 2.179 664 I HA -0.160 4.011 4.170 0.002 0.000 0.242 664 I C 2.989 179.157 176.117 0.085 0.000 1.088 664 I CA 1.129 62.492 61.300 0.105 0.000 1.357 664 I CB -0.564 37.468 38.000 0.054 0.000 1.051 664 I HN 0.189 nan 8.210 nan 0.000 0.409 665 A N 0.903 123.751 122.820 0.047 0.000 1.877 665 A HA -0.272 4.049 4.320 0.002 0.000 0.216 665 A C 2.273 179.874 177.584 0.029 0.000 1.186 665 A CA 1.562 53.616 52.037 0.027 0.000 0.620 665 A CB -1.114 17.893 19.000 0.012 0.000 0.822 665 A HN 0.448 nan 8.150 nan 0.000 0.443 666 F N -0.811 119.036 119.950 -0.171 0.000 2.154 666 F HA -0.219 4.309 4.527 0.002 0.000 0.301 666 F C 1.794 177.408 175.800 -0.311 0.000 1.087 666 F CA 1.823 59.640 58.000 -0.305 0.000 1.274 666 F CB -0.185 38.510 39.000 -0.509 0.000 1.009 666 F HN 0.310 nan 8.300 nan 0.000 0.485 667 Y N -0.139 120.188 120.300 0.046 0.000 2.462 667 Y HA 0.211 4.762 4.550 0.002 0.000 0.261 667 Y C 0.949 176.796 175.900 -0.088 0.000 1.146 667 Y CA -0.382 57.671 58.100 -0.078 0.000 1.283 667 Y CB -0.636 37.815 38.460 -0.016 0.000 1.090 667 Y HN -0.283 nan 8.280 nan 0.000 0.526 668 K N 1.098 121.538 120.400 0.068 0.000 2.437 668 K HA 0.086 4.407 4.320 0.002 0.000 0.277 668 K C 1.017 177.613 176.600 -0.006 0.000 1.073 668 K CA 1.320 57.623 56.287 0.026 0.000 1.105 668 K CB -0.251 32.255 32.500 0.010 0.000 0.881 668 K HN 0.631 nan 8.250 nan 0.000 0.475 669 G N 3.789 112.587 108.800 -0.004 0.000 2.259 669 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 669 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 669 G C -0.206 174.680 174.900 -0.023 0.000 1.001 669 G CA -0.193 44.895 45.100 -0.019 0.000 0.627 669 G HN 0.626 nan 8.290 nan 0.000 0.501 670 D N 1.116 121.506 120.400 -0.017 0.000 2.312 670 D HA 0.520 5.161 4.640 0.002 0.000 0.248 670 D C 0.588 176.860 176.300 -0.046 0.000 1.086 670 D CA -0.011 53.973 54.000 -0.028 0.000 0.948 670 D CB 1.331 42.127 40.800 -0.007 0.000 1.162 670 D HN 0.680 nan 8.370 nan 0.000 0.446 671 K N 0.664 121.033 120.400 -0.051 0.000 2.227 671 K HA 0.506 4.827 4.320 0.002 0.000 0.280 671 K C -1.134 175.410 176.600 -0.093 0.000 1.041 671 K CA -0.555 55.698 56.287 -0.057 0.000 0.905 671 K CB 0.611 33.090 32.500 -0.035 0.000 1.068 671 K HN 0.147 nan 8.250 nan 0.000 0.470 672 L N 3.757 124.905 121.223 -0.125 0.000 2.334 672 L HA 0.463 4.804 4.340 0.002 0.000 0.273 672 L C -0.413 176.430 176.870 -0.045 0.000 1.013 672 L CA -0.964 53.769 54.840 -0.179 0.000 0.816 672 L CB 1.411 43.204 42.059 -0.443 0.000 1.278 672 L HN 0.640 nan 8.230 nan 0.000 0.431 673 I N 1.060 121.653 120.570 0.037 0.000 2.412 673 I HA 0.245 4.416 4.170 0.002 0.000 0.296 673 I C 0.534 176.734 176.117 0.140 0.000 0.987 673 I CA -0.243 61.100 61.300 0.071 0.000 1.180 673 I CB 1.812 39.841 38.000 0.048 0.000 1.340 673 I HN 0.655 nan 8.210 nan 0.000 0.455 674 S N 7.420 123.158 115.700 0.063 0.000 2.560 674 S HA 0.137 4.608 4.470 0.002 0.000 0.284 674 S C -1.547 173.027 174.600 -0.043 0.000 1.327 674 S CA -0.564 57.644 58.200 0.012 0.000 1.055 674 S CB 0.658 63.862 63.200 0.007 0.000 0.868 674 S HN 0.388 nan 8.310 nan 0.000 0.506 675 P HA 0.001 nan 4.420 nan 0.000 0.225 675 P C 1.142 178.402 177.300 -0.068 0.000 1.148 675 P CA 0.766 63.791 63.100 -0.124 0.000 0.779 675 P CB 0.030 31.622 31.700 -0.179 0.000 0.780 676 L N -1.045 120.166 121.223 -0.019 0.000 2.131 676 L HA -0.137 4.204 4.340 0.002 0.000 0.210 676 L C 1.043 177.884 176.870 -0.048 0.000 1.092 676 L CA 1.122 55.960 54.840 -0.004 0.000 0.759 676 L CB -0.871 41.206 42.059 0.030 0.000 0.903 676 L HN -0.020 nan 8.230 nan 0.000 0.435 677 K N 2.464 122.835 120.400 -0.048 0.000 2.412 677 K HA 0.072 4.393 4.320 0.002 0.000 0.284 677 K C -0.282 176.258 176.600 -0.101 0.000 1.046 677 K CA 0.264 56.514 56.287 -0.062 0.000 0.999 677 K CB 0.350 32.826 32.500 -0.040 0.000 0.941 677 K HN 0.195 nan 8.250 nan 0.000 0.474 678 K N 0.941 121.261 120.400 -0.133 0.000 2.203 678 K HA 0.449 4.770 4.320 0.002 0.000 0.251 678 K C 0.276 176.745 176.600 -0.218 0.000 0.944 678 K CA -0.828 55.321 56.287 -0.230 0.000 0.829 678 K CB 1.810 34.127 32.500 -0.305 0.000 1.125 678 K HN 0.393 nan 8.250 nan 0.000 0.430 679 A N 2.077 124.714 122.820 -0.305 0.000 1.970 679 A HA 0.148 4.469 4.320 0.002 0.000 0.216 679 A C 0.278 177.860 177.584 -0.003 0.000 1.170 679 A CA 0.726 52.689 52.037 -0.123 0.000 0.645 679 A CB -0.537 18.463 19.000 -0.001 0.000 0.816 679 A HN 0.700 nan 8.150 nan 0.000 0.447 680 F N 0.000 119.948 119.950 -0.003 0.000 2.286 680 F HA 0.000 4.528 4.527 0.002 0.000 0.279 680 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 680 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 680 F HN 0.000 nan 8.300 nan 0.000 0.574