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 1ger_1_A DATA FIRST_RESID 3 DATA SEQUENCE KHYDYIAIGG GSGGIASINR AAMYGQKCAL IEAKELGGTc VNVGcVPKKV DATA SEQUENCE MWHAAQIREA IHMYGPDYGF DTTINKFNWE TLIASRTAYI DRIHTSYENV DATA SEQUENCE LGKNNVDVIK GFARFVDAKT LEVNGETITA DHILIATGGR PSHPDIPGVE DATA SEQUENCE YGIDSDGFFA LPALPERVAV VGAGYIAVEL AGVINGLGAK THLFVRKHAP DATA SEQUENCE LRSFDPMISE TLVEVMNAEG PQLHTNAIPK AVVKNTDGSL TLELEDGRSE DATA SEQUENCE TVDCLIWAIG REPANDNINL EAAGVKTNEK GYIVVDKYQN TNIEGIYAVG DATA SEQUENCE DNTGAVELTP VAVAAGRRLS ERLFNNKPDE HLDYSNIPTV VFSHPPIGTV DATA SEQUENCE GLTEPQAREQ YGDDQVKVYK SSFTAMYTAV TTHRQPCRMK LVCVGSEEKI DATA SEQUENCE VGIHGIGFGM DEMLQGFAVA LKMGATKKDF DNTVAIHPTA AEEFVTMR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.594 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 3 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 4 H N 1.100 120.040 119.070 -0.217 0.000 2.495 4 H HA 0.478 5.069 4.556 0.058 0.000 0.348 4 H C -1.462 173.693 175.328 -0.287 0.000 1.113 4 H CA -0.295 55.679 56.048 -0.123 0.000 1.195 4 H CB 1.066 30.793 29.762 -0.058 0.000 1.521 4 H HN 0.536 nan 8.280 nan 0.000 0.509 5 Y N 1.848 121.845 120.300 -0.506 0.000 2.576 5 Y HA 0.113 4.698 4.550 0.057 0.000 0.346 5 Y C 1.082 176.801 175.900 -0.302 0.000 1.018 5 Y CA -0.792 57.160 58.100 -0.246 0.000 1.050 5 Y CB 1.639 40.018 38.460 -0.135 0.000 1.280 5 Y HN 0.588 nan 8.280 nan 0.000 0.474 6 D N 0.179 120.664 120.400 0.143 0.000 2.162 6 D HA -0.121 4.553 4.640 0.056 0.000 0.203 6 D C -0.642 175.869 176.300 0.352 0.000 0.967 6 D CA 1.850 55.965 54.000 0.192 0.000 0.840 6 D CB 0.360 41.216 40.800 0.093 0.000 0.972 6 D HN 0.284 nan 8.370 nan 0.000 0.482 7 Y N 0.128 120.490 120.300 0.103 0.000 2.401 7 Y HA 0.410 4.992 4.550 0.053 0.000 0.330 7 Y C -1.481 174.427 175.900 0.013 0.000 1.071 7 Y CA -1.292 56.888 58.100 0.134 0.000 1.049 7 Y CB 0.918 39.412 38.460 0.056 0.000 1.239 7 Y HN -0.291 nan 8.280 nan 0.000 0.437 8 I N 4.954 125.433 120.570 -0.152 0.000 2.498 8 I HA 0.744 4.948 4.170 0.056 0.000 0.290 8 I C -0.636 175.199 176.117 -0.470 0.000 1.032 8 I CA -1.105 59.989 61.300 -0.343 0.000 1.073 8 I CB 2.038 39.893 38.000 -0.243 0.000 1.251 8 I HN 0.743 nan 8.210 nan 0.000 0.426 9 A N 7.401 129.947 122.820 -0.457 0.000 2.287 9 A HA 0.722 5.076 4.320 0.056 0.000 0.317 9 A C -0.466 176.966 177.584 -0.253 0.000 1.220 9 A CA -0.490 51.335 52.037 -0.353 0.000 0.835 9 A CB 0.422 19.224 19.000 -0.330 0.000 1.180 9 A HN 0.696 nan 8.150 nan 0.000 0.500 10 I N 2.695 123.143 120.570 -0.205 0.000 2.347 10 I HA 0.481 4.685 4.170 0.056 0.000 0.294 10 I C 0.920 176.944 176.117 -0.156 0.000 1.090 10 I CA 0.636 61.811 61.300 -0.208 0.000 1.314 10 I CB 0.376 38.238 38.000 -0.231 0.000 1.423 10 I HN 0.951 nan 8.210 nan 0.000 0.503 11 G N 3.791 112.496 108.800 -0.158 0.000 3.363 11 G HA2 0.025 4.019 3.960 0.056 0.000 0.685 11 G HA3 0.025 4.019 3.960 0.056 0.000 0.685 11 G C -0.039 174.791 174.900 -0.116 0.000 1.199 11 G CA -0.558 44.472 45.100 -0.117 0.000 0.946 11 G HN 0.950 nan 8.290 nan 0.000 0.558 12 G N 0.726 109.456 108.800 -0.116 0.000 3.949 12 G HA2 0.672 4.666 3.960 0.056 0.000 0.295 12 G HA3 0.672 4.666 3.960 0.056 0.000 0.295 12 G C 0.830 175.641 174.900 -0.150 0.000 1.286 12 G CA 0.905 45.921 45.100 -0.140 0.000 1.171 12 G HN 1.259 nan 8.290 nan 0.000 0.586 13 G N -0.019 108.715 108.800 -0.110 0.000 2.736 13 G HA2 0.391 4.385 3.960 0.056 0.000 0.229 13 G HA3 0.391 4.385 3.960 0.056 0.000 0.229 13 G C 1.200 176.039 174.900 -0.101 0.000 1.380 13 G CA 0.337 45.383 45.100 -0.091 0.000 1.040 13 G HN 0.159 nan 8.290 nan 0.000 0.568 14 S N -0.253 115.417 115.700 -0.050 0.000 2.356 14 S HA -0.102 4.402 4.470 0.056 0.000 0.223 14 S C 2.431 177.022 174.600 -0.016 0.000 1.032 14 S CA 1.590 59.771 58.200 -0.032 0.000 1.005 14 S CB -0.605 62.604 63.200 0.014 0.000 0.867 14 S HN 0.761 nan 8.310 nan 0.000 0.449 15 G N 1.093 109.896 108.800 0.006 0.000 2.394 15 G HA2 0.063 4.057 3.960 0.056 0.000 0.215 15 G HA3 0.063 4.057 3.960 0.056 0.000 0.215 15 G C 1.414 176.318 174.900 0.007 0.000 1.165 15 G CA 0.789 45.904 45.100 0.026 0.000 0.784 15 G HN 0.554 nan 8.290 nan 0.000 0.535 16 G N 1.110 109.892 108.800 -0.029 0.000 2.414 16 G HA2 -0.137 3.857 3.960 0.056 0.000 0.215 16 G HA3 -0.137 3.857 3.960 0.056 0.000 0.215 16 G C 1.773 176.630 174.900 -0.071 0.000 1.188 16 G CA 0.778 45.841 45.100 -0.062 0.000 0.783 16 G HN 0.409 nan 8.290 nan 0.000 0.537 17 I N 1.423 121.932 120.570 -0.101 0.000 2.179 17 I HA -0.181 4.023 4.170 0.056 0.000 0.242 17 I C 3.296 179.391 176.117 -0.036 0.000 1.088 17 I CA 1.040 62.276 61.300 -0.107 0.000 1.357 17 I CB -0.237 37.629 38.000 -0.223 0.000 1.051 17 I HN 0.251 nan 8.210 nan 0.000 0.409 18 A N -0.452 122.360 122.820 -0.013 0.000 1.933 18 A HA -0.212 4.142 4.320 0.056 0.000 0.218 18 A C 2.489 180.111 177.584 0.063 0.000 1.175 18 A CA 2.163 54.217 52.037 0.029 0.000 0.628 18 A CB -0.663 18.357 19.000 0.033 0.000 0.814 18 A HN 0.377 nan 8.150 nan 0.000 0.444 19 S N -1.007 114.743 115.700 0.084 0.000 2.371 19 S HA -0.079 4.425 4.470 0.056 0.000 0.224 19 S C 1.840 176.588 174.600 0.247 0.000 1.029 19 S CA 1.218 59.523 58.200 0.175 0.000 0.978 19 S CB -0.359 62.969 63.200 0.213 0.000 0.833 19 S HN 0.413 nan 8.310 nan 0.000 0.466 20 I N 2.675 123.328 120.570 0.138 0.000 2.286 20 I HA -0.073 4.131 4.170 0.056 0.000 0.245 20 I C 1.863 178.035 176.117 0.090 0.000 1.104 20 I CA 1.154 62.526 61.300 0.120 0.000 1.397 20 I CB -0.446 37.526 38.000 -0.047 0.000 1.072 20 I HN 0.245 nan 8.210 nan 0.000 0.417 21 N N 0.343 119.071 118.700 0.047 0.000 2.166 21 N HA -0.214 4.559 4.740 0.056 0.000 0.186 21 N C 2.011 177.526 175.510 0.007 0.000 1.019 21 N CA 0.938 54.000 53.050 0.020 0.000 0.856 21 N CB -0.387 38.111 38.487 0.019 0.000 0.993 21 N HN 0.212 nan 8.380 nan 0.000 0.426 22 R N 1.250 121.780 120.500 0.050 0.000 2.148 22 R HA 0.151 4.525 4.340 0.056 0.000 0.223 22 R C 1.766 178.106 176.300 0.066 0.000 1.088 22 R CA 1.180 57.302 56.100 0.036 0.000 0.985 22 R CB -0.635 29.735 30.300 0.117 0.000 0.880 22 R HN 0.161 nan 8.270 nan 0.000 0.451 23 A N 0.009 122.923 122.820 0.157 0.000 1.930 23 A HA 0.136 4.490 4.320 0.056 0.000 0.215 23 A C 2.255 179.819 177.584 -0.034 0.000 1.176 23 A CA 1.218 53.347 52.037 0.153 0.000 0.632 23 A CB -0.759 18.305 19.000 0.107 0.000 0.819 23 A HN 0.397 nan 8.150 nan 0.000 0.445 24 A N -0.466 122.332 122.820 -0.036 0.000 2.015 24 A HA -0.059 4.295 4.320 0.056 0.000 0.219 24 A C 2.121 179.634 177.584 -0.119 0.000 1.163 24 A CA 1.560 53.557 52.037 -0.066 0.000 0.646 24 A CB -0.567 18.413 19.000 -0.034 0.000 0.806 24 A HN 0.531 nan 8.150 nan 0.000 0.448 25 M N -1.928 117.539 119.600 -0.222 0.000 2.374 25 M HA -0.081 4.432 4.480 0.056 0.000 0.264 25 M C 0.632 176.675 176.300 -0.429 0.000 1.067 25 M CA 1.051 56.135 55.300 -0.360 0.000 1.103 25 M CB -0.141 32.135 32.600 -0.539 0.000 1.402 25 M HN 0.505 nan 8.290 nan 0.000 0.444 26 Y N -0.084 120.200 120.300 -0.027 0.000 2.532 26 Y HA 0.358 4.947 4.550 0.066 0.000 0.283 26 Y C 1.465 177.332 175.900 -0.056 0.000 1.181 26 Y CA -0.071 58.014 58.100 -0.025 0.000 1.256 26 Y CB -0.463 38.002 38.460 0.009 0.000 1.112 26 Y HN 0.390 nan 8.280 nan 0.000 0.521 27 G N -0.226 108.577 108.800 0.005 0.000 2.136 27 G HA2 -0.221 3.773 3.960 0.056 0.000 0.242 27 G HA3 -0.221 3.773 3.960 0.056 0.000 0.242 27 G C -0.015 174.857 174.900 -0.047 0.000 0.989 27 G CA -0.390 44.704 45.100 -0.009 0.000 0.682 27 G HN 0.193 nan 8.290 nan 0.000 0.522 28 Q N -0.413 119.315 119.800 -0.119 0.000 2.259 28 Q HA 0.551 4.925 4.340 0.056 0.000 0.246 28 Q C 0.135 176.093 176.000 -0.070 0.000 0.920 28 Q CA -0.518 55.171 55.803 -0.190 0.000 0.895 28 Q CB 1.713 30.142 28.738 -0.516 0.000 1.220 28 Q HN 0.242 nan 8.270 nan 0.000 0.439 29 K N 1.362 121.762 120.400 -0.002 0.000 2.248 29 K HA 0.328 4.682 4.320 0.056 0.000 0.281 29 K C -1.370 175.340 176.600 0.184 0.000 1.054 29 K CA -0.154 56.188 56.287 0.092 0.000 0.903 29 K CB 0.311 32.869 32.500 0.097 0.000 1.077 29 K HN 0.620 nan 8.250 nan 0.000 0.474 30 C N 3.075 122.465 119.300 0.150 0.000 2.561 30 C HA 0.924 5.418 4.460 0.056 0.000 0.319 30 C C -0.370 174.512 174.990 -0.179 0.000 1.198 30 C CA -0.971 58.065 59.018 0.030 0.000 1.665 30 C CB 1.069 28.820 27.740 0.018 0.000 2.258 30 C HN 0.884 nan 8.230 nan 0.000 0.493 31 A N 1.666 124.192 122.820 -0.491 0.000 2.413 31 A HA 0.913 5.267 4.320 0.056 0.000 0.307 31 A C -1.508 175.840 177.584 -0.394 0.000 1.087 31 A CA -0.419 51.242 52.037 -0.626 0.000 0.750 31 A CB 1.211 19.502 19.000 -1.182 0.000 1.296 31 A HN 0.890 nan 8.150 nan 0.000 0.423 32 L N 2.030 123.078 121.223 -0.293 0.000 2.381 32 L HA 0.715 5.089 4.340 0.056 0.000 0.274 32 L C -1.315 175.428 176.870 -0.212 0.000 0.988 32 L CA -0.182 54.516 54.840 -0.237 0.000 0.824 32 L CB 1.252 43.206 42.059 -0.176 0.000 1.263 32 L HN 0.595 nan 8.230 nan 0.000 0.410 33 I N 3.934 124.376 120.570 -0.214 0.000 2.377 33 I HA 0.559 4.763 4.170 0.056 0.000 0.293 33 I C -0.657 175.362 176.117 -0.163 0.000 0.987 33 I CA -0.521 60.667 61.300 -0.186 0.000 1.185 33 I CB 1.826 39.698 38.000 -0.214 0.000 1.341 33 I HN 0.567 nan 8.210 nan 0.000 0.455 34 E N 4.628 124.753 120.200 -0.125 0.000 2.263 34 E HA 0.566 4.950 4.350 0.056 0.000 0.268 34 E C -0.290 176.276 176.600 -0.058 0.000 0.884 34 E CA -0.598 55.742 56.400 -0.100 0.000 0.766 34 E CB 1.971 31.611 29.700 -0.100 0.000 1.196 34 E HN 0.618 nan 8.360 nan 0.000 0.416 35 A N 4.383 127.191 122.820 -0.020 0.000 2.119 35 A HA 0.086 4.440 4.320 0.056 0.000 0.216 35 A C 0.871 178.480 177.584 0.041 0.000 1.152 35 A CA 1.190 53.263 52.037 0.059 0.000 0.708 35 A CB 0.018 19.145 19.000 0.212 0.000 0.805 35 A HN 0.580 nan 8.150 nan 0.000 0.460 36 K N -1.652 118.753 120.400 0.007 0.000 3.399 36 K HA 0.303 4.656 4.320 0.056 0.000 0.266 36 K C -0.757 175.812 176.600 -0.053 0.000 1.604 36 K CA -0.467 55.819 56.287 -0.002 0.000 1.249 36 K CB 0.338 32.852 32.500 0.024 0.000 2.455 36 K HN 0.025 nan 8.250 nan 0.000 0.543 37 E N 1.735 121.895 120.200 -0.067 0.000 2.212 37 E HA 0.334 4.718 4.350 0.056 0.000 0.268 37 E C -0.632 175.880 176.600 -0.148 0.000 0.902 37 E CA -0.484 55.817 56.400 -0.164 0.000 0.779 37 E CB 1.705 31.318 29.700 -0.144 0.000 1.172 37 E HN 0.230 nan 8.360 nan 0.000 0.409 38 L N 0.942 122.036 121.223 -0.215 0.000 2.483 38 L HA 0.157 4.531 4.340 0.056 0.000 0.276 38 L C 1.472 178.311 176.870 -0.052 0.000 1.213 38 L CA 1.221 55.977 54.840 -0.140 0.000 0.843 38 L CB 0.127 42.126 42.059 -0.100 0.000 1.107 38 L HN 0.967 nan 8.230 nan 0.000 0.487 39 G N 1.209 109.895 108.800 -0.190 0.000 2.232 39 G HA2 -0.097 3.896 3.960 0.056 0.000 0.226 39 G HA3 -0.097 3.896 3.960 0.056 0.000 0.226 39 G C 0.665 175.525 174.900 -0.068 0.000 0.996 39 G CA -0.103 44.897 45.100 -0.167 0.000 0.626 39 G HN 1.474 nan 8.290 nan 0.000 0.509 40 G N -0.948 107.829 108.800 -0.039 0.000 2.601 40 G HA2 -0.060 3.934 3.960 0.056 0.000 0.252 40 G HA3 -0.060 3.934 3.960 0.056 0.000 0.252 40 G C 0.968 175.882 174.900 0.023 0.000 1.294 40 G CA 1.214 46.308 45.100 -0.010 0.000 0.912 40 G HN 1.314 nan 8.290 nan 0.000 0.574 41 T N -0.441 114.136 114.554 0.038 0.000 2.746 41 T HA -0.181 4.202 4.350 0.056 0.000 0.267 41 T C 2.447 177.171 174.700 0.040 0.000 1.039 41 T CA 2.538 64.672 62.100 0.057 0.000 1.142 41 T CB -0.598 68.320 68.868 0.085 0.000 0.866 41 T HN 1.020 nan 8.240 nan 0.000 0.444 42 c N 1.102 119.727 118.600 0.042 0.000 2.446 42 c HA -0.001 4.602 4.570 0.056 0.000 0.277 42 c C 2.733 176.826 174.090 0.005 0.000 1.275 42 c CA 0.447 56.799 56.329 0.039 0.000 1.727 42 c CB -1.183 41.361 42.510 0.055 0.000 2.010 42 c HN 0.371 nan 8.230 nan 0.000 0.486 43 V N 1.868 121.793 119.914 0.019 0.000 2.453 43 V HA -0.107 4.047 4.120 0.056 0.000 0.247 43 V C 2.253 178.308 176.094 -0.066 0.000 1.048 43 V CA 2.186 64.486 62.300 -0.000 0.000 1.049 43 V CB -0.647 31.237 31.823 0.102 0.000 0.672 43 V HN 0.593 nan 8.190 nan 0.000 0.457 44 N N 0.244 118.923 118.700 -0.035 0.000 2.436 44 N HA 0.021 4.795 4.740 0.056 0.000 0.178 44 N C 0.974 176.378 175.510 -0.176 0.000 1.026 44 N CA 1.550 54.570 53.050 -0.050 0.000 0.880 44 N CB 0.971 39.490 38.487 0.052 0.000 1.061 44 N HN 0.522 nan 8.380 nan 0.000 0.434 45 V N -2.792 117.015 119.914 -0.179 0.000 2.947 45 V HA 0.724 4.877 4.120 0.056 0.000 0.381 45 V C 0.359 176.329 176.094 -0.206 0.000 1.376 45 V CA -0.364 61.769 62.300 -0.278 0.000 1.292 45 V CB 0.565 32.466 31.823 0.130 0.000 1.295 45 V HN 0.166 nan 8.190 nan 0.000 0.617 46 G N -0.462 108.182 108.800 -0.260 0.000 3.255 46 G HA2 0.234 4.228 3.960 0.056 0.000 0.161 46 G HA3 0.234 4.228 3.960 0.056 0.000 0.161 46 G C 0.810 175.717 174.900 0.011 0.000 1.173 46 G CA 0.643 45.749 45.100 0.011 0.000 1.106 46 G HN 0.207 nan 8.290 nan 0.000 0.650 47 c N 0.101 118.734 118.600 0.055 0.000 2.349 47 c HA -0.089 4.515 4.570 0.056 0.000 0.274 47 c C 2.900 176.982 174.090 -0.012 0.000 1.178 47 c CA 1.229 57.586 56.329 0.046 0.000 1.769 47 c CB -1.444 41.097 42.510 0.051 0.000 2.047 47 c HN 0.287 nan 8.230 nan 0.000 0.448 48 V N 2.522 122.418 119.914 -0.030 0.000 2.270 48 V HA -0.112 4.042 4.120 0.056 0.000 0.245 48 V C 0.201 176.290 176.094 -0.007 0.000 1.043 48 V CA 2.584 64.878 62.300 -0.010 0.000 1.014 48 V CB -1.892 29.905 31.823 -0.043 0.000 0.645 48 V HN 0.419 nan 8.190 nan 0.000 0.447 49 P HA -0.168 nan 4.420 nan 0.000 0.219 49 P C 1.588 178.984 177.300 0.160 0.000 1.150 49 P CA 1.365 64.407 63.100 -0.097 0.000 0.814 49 P CB -0.076 31.345 31.700 -0.464 0.000 0.787 50 K N 1.461 121.983 120.400 0.202 0.000 2.002 50 K HA -0.184 4.170 4.320 0.056 0.000 0.209 50 K C 2.106 178.817 176.600 0.186 0.000 1.048 50 K CA 1.822 58.341 56.287 0.386 0.000 0.930 50 K CB -0.550 32.146 32.500 0.325 0.000 0.714 50 K HN -0.108 nan 8.250 nan 0.000 0.438 51 K N 0.655 121.044 120.400 -0.018 0.000 2.147 51 K HA -0.039 4.315 4.320 0.056 0.000 0.205 51 K C 1.978 178.602 176.600 0.040 0.000 1.049 51 K CA 1.043 57.217 56.287 -0.189 0.000 0.936 51 K CB -0.146 32.130 32.500 -0.373 0.000 0.722 51 K HN 0.015 nan 8.250 nan 0.000 0.446 52 V N 0.694 120.696 119.914 0.147 0.000 2.407 52 V HA -0.247 3.907 4.120 0.056 0.000 0.248 52 V C 2.239 178.466 176.094 0.221 0.000 1.055 52 V CA 1.536 63.958 62.300 0.203 0.000 1.049 52 V CB -0.431 31.477 31.823 0.142 0.000 0.662 52 V HN 0.363 nan 8.190 nan 0.000 0.455 53 M N -1.724 118.029 119.600 0.256 0.000 2.254 53 M HA -0.123 4.391 4.480 0.056 0.000 0.265 53 M C 1.924 178.412 176.300 0.314 0.000 1.066 53 M CA 1.250 56.727 55.300 0.294 0.000 1.123 53 M CB -1.279 31.577 32.600 0.426 0.000 1.388 53 M HN 0.612 nan 8.290 nan 0.000 0.425 54 W N 1.024 122.380 121.300 0.094 0.000 2.355 54 W HA -0.197 4.496 4.660 0.056 0.000 0.309 54 W C 2.265 178.799 176.519 0.024 0.000 1.206 54 W CA 2.035 59.409 57.345 0.048 0.000 1.284 54 W CB -0.656 28.747 29.460 -0.095 0.000 1.145 54 W HN 0.380 nan 8.180 nan 0.000 0.502 55 H N -0.848 118.350 119.070 0.213 0.000 2.423 55 H HA -0.055 4.534 4.556 0.055 0.000 0.297 55 H C 2.320 177.610 175.328 -0.062 0.000 1.075 55 H CA 1.547 57.585 56.048 -0.017 0.000 1.342 55 H CB -0.390 29.412 29.762 0.065 0.000 1.395 55 H HN 0.199 nan 8.280 nan 0.000 0.530 56 A N 0.976 123.876 122.820 0.134 0.000 1.902 56 A HA -0.145 4.209 4.320 0.056 0.000 0.217 56 A C 2.509 180.088 177.584 -0.008 0.000 1.181 56 A CA 1.441 53.517 52.037 0.066 0.000 0.623 56 A CB -0.954 18.119 19.000 0.121 0.000 0.818 56 A HN 0.476 nan 8.150 nan 0.000 0.443 57 A N -1.126 121.700 122.820 0.010 0.000 1.877 57 A HA -0.173 4.181 4.320 0.056 0.000 0.216 57 A C 2.100 179.663 177.584 -0.036 0.000 1.186 57 A CA 1.656 53.694 52.037 0.001 0.000 0.620 57 A CB -0.502 18.566 19.000 0.112 0.000 0.822 57 A HN 0.468 nan 8.150 nan 0.000 0.443 58 Q N -0.148 119.550 119.800 -0.170 0.000 2.135 58 Q HA -0.151 4.222 4.340 0.056 0.000 0.204 58 Q C 2.106 178.086 176.000 -0.033 0.000 0.981 58 Q CA 1.516 57.219 55.803 -0.167 0.000 0.856 58 Q CB -0.532 27.977 28.738 -0.381 0.000 0.902 58 Q HN 0.790 nan 8.270 nan 0.000 0.425 59 I N 0.058 120.599 120.570 -0.047 0.000 2.202 59 I HA -0.247 3.957 4.170 0.056 0.000 0.242 59 I C 2.706 178.803 176.117 -0.033 0.000 1.091 59 I CA 0.914 62.191 61.300 -0.037 0.000 1.368 59 I CB -0.276 37.695 38.000 -0.048 0.000 1.058 59 I HN 0.156 nan 8.210 nan 0.000 0.410 60 R N 1.048 121.505 120.500 -0.072 0.000 2.105 60 R HA -0.206 4.167 4.340 0.056 0.000 0.239 60 R C 2.088 178.379 176.300 -0.015 0.000 1.135 60 R CA 1.721 57.764 56.100 -0.095 0.000 0.967 60 R CB -0.064 30.121 30.300 -0.192 0.000 0.861 60 R HN 0.434 nan 8.270 nan 0.000 0.442 61 E N -0.268 119.948 120.200 0.027 0.000 2.072 61 E HA -0.146 4.238 4.350 0.056 0.000 0.191 61 E C 1.957 178.643 176.600 0.143 0.000 0.985 61 E CA 1.085 57.524 56.400 0.065 0.000 0.801 61 E CB -0.110 29.700 29.700 0.184 0.000 0.750 61 E HN 0.405 nan 8.360 nan 0.000 0.452 62 A N 1.225 124.179 122.820 0.223 0.000 1.908 62 A HA -0.207 4.146 4.320 0.056 0.000 0.218 62 A C 2.189 179.830 177.584 0.096 0.000 1.181 62 A CA 1.271 53.447 52.037 0.232 0.000 0.627 62 A CB -0.632 18.435 19.000 0.111 0.000 0.818 62 A HN 0.142 nan 8.150 nan 0.000 0.445 63 I N -1.965 118.630 120.570 0.041 0.000 2.133 63 I HA -0.230 3.974 4.170 0.056 0.000 0.238 63 I C 2.664 178.810 176.117 0.048 0.000 1.074 63 I CA 1.758 63.074 61.300 0.026 0.000 1.342 63 I CB -0.474 37.536 38.000 0.017 0.000 1.053 63 I HN 0.510 nan 8.210 nan 0.000 0.404 64 H N 0.121 119.153 119.070 -0.062 0.000 2.431 64 H HA -0.001 4.589 4.556 0.056 0.000 0.295 64 H C 2.085 177.322 175.328 -0.152 0.000 1.038 64 H CA 1.281 57.277 56.048 -0.088 0.000 1.360 64 H CB 0.525 30.225 29.762 -0.105 0.000 1.433 64 H HN 0.273 nan 8.280 nan 0.000 0.536 65 M N -0.791 118.658 119.600 -0.251 0.000 2.557 65 M HA -0.044 4.470 4.480 0.056 0.000 0.262 65 M C 1.052 177.048 176.300 -0.508 0.000 1.168 65 M CA 0.993 55.950 55.300 -0.572 0.000 1.194 65 M CB 0.244 32.355 32.600 -0.815 0.000 1.311 65 M HN 0.058 nan 8.290 nan 0.000 0.489 66 Y N -0.508 119.763 120.300 -0.047 0.000 2.479 66 Y HA 0.369 4.952 4.550 0.056 0.000 0.283 66 Y C 2.369 178.361 175.900 0.153 0.000 1.109 66 Y CA 0.687 58.796 58.100 0.015 0.000 1.239 66 Y CB -1.114 37.255 38.460 -0.151 0.000 1.108 66 Y HN 0.292 nan 8.280 nan 0.000 0.548 67 G N 1.515 110.463 108.800 0.246 0.000 2.513 67 G HA2 -0.253 3.741 3.960 0.056 0.000 0.219 67 G HA3 -0.253 3.741 3.960 0.056 0.000 0.219 67 G C -0.627 174.475 174.900 0.336 0.000 1.160 67 G CA 1.105 46.389 45.100 0.307 0.000 0.767 67 G HN 0.278 nan 8.290 nan 0.000 0.571 68 P HA -0.051 nan 4.420 nan 0.000 0.216 68 P C 1.191 178.550 177.300 0.098 0.000 1.150 68 P CA 1.399 64.564 63.100 0.108 0.000 0.843 68 P CB 0.034 31.752 31.700 0.029 0.000 0.787 69 D N -2.740 117.734 120.400 0.123 0.000 2.347 69 D HA -0.054 4.620 4.640 0.056 0.000 0.215 69 D C 1.056 177.334 176.300 -0.036 0.000 0.976 69 D CA 0.823 54.840 54.000 0.027 0.000 0.884 69 D CB -0.308 40.492 40.800 -0.001 0.000 0.915 69 D HN 0.309 nan 8.370 nan 0.000 0.526 70 Y N -0.114 120.211 120.300 0.042 0.000 2.466 70 Y HA 0.262 4.846 4.550 0.057 0.000 0.272 70 Y C 1.819 177.611 175.900 -0.180 0.000 1.169 70 Y CA 0.305 58.415 58.100 0.017 0.000 1.285 70 Y CB 0.806 39.382 38.460 0.193 0.000 1.078 70 Y HN 0.040 nan 8.280 nan 0.000 0.523 71 G N -0.748 108.019 108.800 -0.056 0.000 2.179 71 G HA2 -0.261 3.733 3.960 0.056 0.000 0.220 71 G HA3 -0.261 3.733 3.960 0.056 0.000 0.220 71 G C -0.197 174.512 174.900 -0.319 0.000 0.990 71 G CA -0.562 44.398 45.100 -0.233 0.000 0.646 71 G HN 0.140 nan 8.290 nan 0.000 0.517 72 F N 2.039 122.030 119.950 0.069 0.000 2.350 72 F HA 0.530 5.091 4.527 0.057 0.000 0.365 72 F C 0.284 176.099 175.800 0.026 0.000 1.122 72 F CA -1.354 56.671 58.000 0.043 0.000 1.139 72 F CB 1.412 40.437 39.000 0.041 0.000 1.220 72 F HN 0.035 nan 8.300 nan 0.000 0.499 73 D N 3.043 123.530 120.400 0.144 0.000 2.359 73 D HA 0.295 4.969 4.640 0.056 0.000 0.230 73 D C -0.404 175.959 176.300 0.105 0.000 1.118 73 D CA -0.175 53.880 54.000 0.092 0.000 0.844 73 D CB 0.797 41.625 40.800 0.047 0.000 1.059 73 D HN 0.508 nan 8.370 nan 0.000 0.493 74 T N 0.333 114.942 114.554 0.092 0.000 2.863 74 T HA 0.637 5.021 4.350 0.056 0.000 0.285 74 T C -0.152 174.587 174.700 0.066 0.000 1.009 74 T CA -0.854 61.294 62.100 0.080 0.000 0.989 74 T CB 1.617 70.531 68.868 0.076 0.000 1.004 74 T HN 0.160 nan 8.240 nan 0.000 0.455 75 T N 2.820 117.410 114.554 0.059 0.000 2.779 75 T HA 0.490 4.874 4.350 0.056 0.000 0.280 75 T C 0.120 174.855 174.700 0.058 0.000 0.987 75 T CA -0.602 61.534 62.100 0.059 0.000 0.966 75 T CB 0.490 69.388 68.868 0.049 0.000 0.933 75 T HN 0.605 nan 8.240 nan 0.000 0.442 76 I N 4.235 124.843 120.570 0.065 0.000 2.308 76 I HA 0.154 4.357 4.170 0.056 0.000 0.293 76 I C 1.160 177.312 176.117 0.058 0.000 1.078 76 I CA -0.254 61.080 61.300 0.055 0.000 1.292 76 I CB 0.465 38.489 38.000 0.039 0.000 1.423 76 I HN 0.722 nan 8.210 nan 0.000 0.493 77 N N 4.752 123.487 118.700 0.058 0.000 2.171 77 N HA -0.067 4.706 4.740 0.056 0.000 0.184 77 N C 0.328 175.877 175.510 0.065 0.000 1.021 77 N CA 1.041 54.123 53.050 0.054 0.000 0.854 77 N CB 0.206 38.721 38.487 0.047 0.000 0.994 77 N HN 0.488 nan 8.380 nan 0.000 0.426 78 K N -0.552 119.902 120.400 0.090 0.000 2.557 78 K HA 0.221 4.575 4.320 0.056 0.000 0.261 78 K C -2.142 174.582 176.600 0.207 0.000 0.932 78 K CA -0.630 55.727 56.287 0.117 0.000 0.829 78 K CB 1.136 33.685 32.500 0.081 0.000 1.358 78 K HN -0.158 nan 8.250 nan 0.000 0.430 79 F N 4.294 124.269 119.950 0.042 0.000 2.382 79 F HA 0.418 4.978 4.527 0.055 0.000 0.361 79 F C -0.847 175.009 175.800 0.094 0.000 1.109 79 F CA -1.344 56.695 58.000 0.065 0.000 1.031 79 F CB 0.826 39.870 39.000 0.074 0.000 1.234 79 F HN 0.445 nan 8.300 nan 0.000 0.445 80 N N 6.957 125.645 118.700 -0.020 0.000 2.555 80 N HA -0.061 4.713 4.740 0.056 0.000 0.244 80 N C 1.204 176.524 175.510 -0.317 0.000 1.114 80 N CA -0.058 52.912 53.050 -0.133 0.000 0.963 80 N CB 0.196 38.674 38.487 -0.015 0.000 1.276 80 N HN 0.936 nan 8.380 nan 0.000 0.510 81 W N 3.733 124.635 121.300 -0.664 0.000 2.342 81 W HA -0.155 4.541 4.660 0.059 0.000 0.297 81 W C 1.424 177.780 176.519 -0.273 0.000 1.213 81 W CA 0.954 57.937 57.345 -0.603 0.000 1.251 81 W CB 0.332 29.519 29.460 -0.454 0.000 1.136 81 W HN 0.563 nan 8.180 nan 0.000 0.526 82 E N -0.034 120.155 120.200 -0.020 0.000 2.106 82 E HA -0.158 4.226 4.350 0.056 0.000 0.192 82 E C 1.929 178.471 176.600 -0.096 0.000 0.984 82 E CA 1.943 58.315 56.400 -0.046 0.000 0.806 82 E CB -0.380 29.323 29.700 0.005 0.000 0.750 82 E HN 0.123 nan 8.360 nan 0.000 0.458 83 T N 1.911 116.414 114.554 -0.084 0.000 2.708 83 T HA -0.178 4.205 4.350 0.056 0.000 0.266 83 T C 1.883 176.530 174.700 -0.087 0.000 1.037 83 T CA 1.342 63.405 62.100 -0.062 0.000 1.146 83 T CB -0.320 68.532 68.868 -0.026 0.000 0.865 83 T HN 0.129 nan 8.240 nan 0.000 0.435 84 L N 0.967 122.109 121.223 -0.135 0.000 2.093 84 L HA 0.000 4.374 4.340 0.056 0.000 0.208 84 L C 1.980 178.720 176.870 -0.216 0.000 1.085 84 L CA 1.534 56.288 54.840 -0.143 0.000 0.755 84 L CB -0.638 41.338 42.059 -0.139 0.000 0.904 84 L HN 0.134 nan 8.230 nan 0.000 0.435 85 I N 0.165 120.536 120.570 -0.330 0.000 2.286 85 I HA -0.161 4.042 4.170 0.056 0.000 0.245 85 I C 2.717 178.753 176.117 -0.133 0.000 1.104 85 I CA 1.322 62.453 61.300 -0.281 0.000 1.397 85 I CB -2.011 35.785 38.000 -0.341 0.000 1.072 85 I HN 0.347 nan 8.210 nan 0.000 0.417 86 A N 0.722 123.482 122.820 -0.101 0.000 1.883 86 A HA -0.202 4.152 4.320 0.056 0.000 0.217 86 A C 2.580 180.141 177.584 -0.039 0.000 1.186 86 A CA 2.365 54.370 52.037 -0.053 0.000 0.624 86 A CB -0.871 18.105 19.000 -0.041 0.000 0.822 86 A HN 0.452 nan 8.150 nan 0.000 0.444 87 S N -0.835 114.839 115.700 -0.044 0.000 2.368 87 S HA -0.170 4.334 4.470 0.056 0.000 0.225 87 S C 2.056 176.655 174.600 -0.002 0.000 1.030 87 S CA 1.348 59.532 58.200 -0.026 0.000 0.999 87 S CB -0.340 62.838 63.200 -0.037 0.000 0.844 87 S HN 0.640 nan 8.310 nan 0.000 0.459 88 R N 0.806 121.296 120.500 -0.016 0.000 2.075 88 R HA -0.088 4.286 4.340 0.056 0.000 0.232 88 R C 2.181 178.498 176.300 0.027 0.000 1.126 88 R CA 1.731 57.846 56.100 0.024 0.000 0.963 88 R CB -0.558 29.729 30.300 -0.022 0.000 0.858 88 R HN 0.349 nan 8.270 nan 0.000 0.435 89 T N 0.572 115.118 114.554 -0.015 0.000 2.708 89 T HA -0.103 4.280 4.350 0.056 0.000 0.266 89 T C 1.818 176.507 174.700 -0.018 0.000 1.037 89 T CA 1.317 63.402 62.100 -0.024 0.000 1.146 89 T CB -0.290 68.566 68.868 -0.021 0.000 0.865 89 T HN 0.426 nan 8.240 nan 0.000 0.435 90 A N 0.699 123.523 122.820 0.007 0.000 1.908 90 A HA -0.130 4.224 4.320 0.056 0.000 0.218 90 A C 2.118 179.725 177.584 0.038 0.000 1.181 90 A CA 1.600 53.646 52.037 0.015 0.000 0.627 90 A CB -1.013 17.999 19.000 0.020 0.000 0.818 90 A HN 0.556 nan 8.150 nan 0.000 0.445 91 Y N 0.492 120.745 120.300 -0.078 0.000 2.145 91 Y HA -0.155 4.435 4.550 0.066 0.000 0.286 91 Y C 1.983 177.804 175.900 -0.131 0.000 1.145 91 Y CA 1.451 59.498 58.100 -0.088 0.000 1.148 91 Y CB -0.388 38.029 38.460 -0.072 0.000 0.981 91 Y HN 0.275 nan 8.280 nan 0.000 0.507 92 I N -0.083 120.335 120.570 -0.253 0.000 2.394 92 I HA -0.283 3.921 4.170 0.056 0.000 0.251 92 I C 1.835 177.620 176.117 -0.554 0.000 1.136 92 I CA 1.429 62.456 61.300 -0.456 0.000 1.425 92 I CB -0.388 37.418 38.000 -0.324 0.000 1.079 92 I HN 0.178 nan 8.210 nan 0.000 0.425 93 D N 0.815 121.035 120.400 -0.300 0.000 2.117 93 D HA -0.135 4.539 4.640 0.056 0.000 0.198 93 D C 2.312 178.540 176.300 -0.121 0.000 0.982 93 D CA 1.097 55.002 54.000 -0.158 0.000 0.828 93 D CB -0.203 40.580 40.800 -0.028 0.000 0.967 93 D HN 0.247 nan 8.370 nan 0.000 0.464 94 R N 0.174 120.597 120.500 -0.129 0.000 2.105 94 R HA -0.043 4.330 4.340 0.056 0.000 0.239 94 R C 2.507 178.697 176.300 -0.184 0.000 1.135 94 R CA 0.671 56.706 56.100 -0.109 0.000 0.967 94 R CB -0.224 30.039 30.300 -0.061 0.000 0.861 94 R HN 0.254 nan 8.270 nan 0.000 0.442 95 I N -0.194 120.177 120.570 -0.330 0.000 2.252 95 I HA -0.275 3.929 4.170 0.056 0.000 0.245 95 I C 2.130 178.133 176.117 -0.190 0.000 1.102 95 I CA 1.096 62.172 61.300 -0.372 0.000 1.385 95 I CB -0.382 37.332 38.000 -0.476 0.000 1.064 95 I HN 0.224 nan 8.210 nan 0.000 0.414 96 H N 0.583 119.611 119.070 -0.071 0.000 2.319 96 H HA -0.147 4.436 4.556 0.045 0.000 0.299 96 H C 2.440 177.780 175.328 0.021 0.000 1.092 96 H CA 1.970 58.041 56.048 0.039 0.000 1.302 96 H CB -0.953 28.821 29.762 0.019 0.000 1.373 96 H HN 0.264 nan 8.280 nan 0.000 0.497 97 T N 0.535 115.149 114.554 0.101 0.000 2.684 97 T HA -0.149 4.234 4.350 0.056 0.000 0.267 97 T C 2.384 177.085 174.700 0.001 0.000 1.036 97 T CA 1.774 63.897 62.100 0.039 0.000 1.148 97 T CB -0.305 68.568 68.868 0.009 0.000 0.863 97 T HN 0.329 nan 8.240 nan 0.000 0.436 98 S N 0.434 116.091 115.700 -0.072 0.000 2.370 98 S HA -0.112 4.391 4.470 0.056 0.000 0.226 98 S C 1.801 176.348 174.600 -0.088 0.000 1.033 98 S CA 1.098 59.223 58.200 -0.125 0.000 1.011 98 S CB -0.510 62.542 63.200 -0.246 0.000 0.852 98 S HN 0.479 nan 8.310 nan 0.000 0.457 99 Y N 2.014 122.314 120.300 -0.000 0.000 2.242 99 Y HA -0.050 4.491 4.550 -0.015 0.000 0.291 99 Y C 2.401 178.297 175.900 -0.007 0.000 1.137 99 Y CA 0.542 58.641 58.100 -0.002 0.000 1.181 99 Y CB -0.594 37.872 38.460 0.010 0.000 0.989 99 Y HN 0.365 nan 8.280 nan 0.000 0.527 100 E N -0.273 120.020 120.200 0.154 0.000 2.077 100 E HA -0.233 4.151 4.350 0.056 0.000 0.193 100 E C 2.087 178.717 176.600 0.050 0.000 0.989 100 E CA 1.017 57.464 56.400 0.078 0.000 0.800 100 E CB -0.360 29.370 29.700 0.051 0.000 0.746 100 E HN 0.493 nan 8.360 nan 0.000 0.452 101 N N 0.935 119.657 118.700 0.036 0.000 2.104 101 N HA -0.161 4.613 4.740 0.056 0.000 0.190 101 N C 1.893 177.416 175.510 0.021 0.000 1.024 101 N CA 1.308 54.369 53.050 0.017 0.000 0.853 101 N CB 0.173 38.661 38.487 0.000 0.000 1.008 101 N HN -0.007 nan 8.380 nan 0.000 0.424 102 V N 1.584 121.521 119.914 0.038 0.000 2.358 102 V HA -0.172 3.981 4.120 0.056 0.000 0.246 102 V C 2.469 178.584 176.094 0.035 0.000 1.047 102 V CA 1.076 63.400 62.300 0.039 0.000 1.035 102 V CB -0.430 31.436 31.823 0.071 0.000 0.658 102 V HN 0.275 nan 8.190 nan 0.000 0.452 103 L N 0.518 121.768 121.223 0.044 0.000 2.056 103 L HA -0.040 4.334 4.340 0.056 0.000 0.207 103 L C 2.678 179.553 176.870 0.009 0.000 1.078 103 L CA 1.716 56.567 54.840 0.019 0.000 0.749 103 L CB -1.152 40.914 42.059 0.013 0.000 0.901 103 L HN 0.446 nan 8.230 nan 0.000 0.433 104 G N 0.135 108.942 108.800 0.012 0.000 2.459 104 G HA2 -0.255 3.738 3.960 0.056 0.000 0.217 104 G HA3 -0.255 3.738 3.960 0.056 0.000 0.217 104 G C 1.647 176.549 174.900 0.004 0.000 1.183 104 G CA 0.649 45.753 45.100 0.008 0.000 0.776 104 G HN 0.290 nan 8.290 nan 0.000 0.552 105 K N 0.291 120.693 120.400 0.003 0.000 2.103 105 K HA -0.070 4.284 4.320 0.056 0.000 0.207 105 K C 1.990 178.586 176.600 -0.007 0.000 1.048 105 K CA 1.072 57.358 56.287 -0.002 0.000 0.930 105 K CB -0.107 32.390 32.500 -0.005 0.000 0.716 105 K HN 0.140 nan 8.250 nan 0.000 0.444 106 N N 1.010 119.706 118.700 -0.007 0.000 2.515 106 N HA -0.049 4.725 4.740 0.056 0.000 0.185 106 N C -0.274 175.231 175.510 -0.009 0.000 1.109 106 N CA 0.336 53.378 53.050 -0.014 0.000 0.903 106 N CB -0.023 38.455 38.487 -0.015 0.000 0.969 106 N HN 0.167 nan 8.380 nan 0.000 0.450 107 N N -0.095 118.605 118.700 -0.000 0.000 2.754 107 N HA -0.157 4.617 4.740 0.056 0.000 0.248 107 N C -1.057 174.464 175.510 0.018 0.000 1.093 107 N CA 0.299 53.355 53.050 0.010 0.000 0.699 107 N CB -1.298 37.195 38.487 0.010 0.000 1.016 107 N HN -0.052 nan 8.380 nan 0.000 0.552 108 V N 0.999 120.917 119.914 0.006 0.000 2.465 108 V HA 0.172 4.326 4.120 0.056 0.000 0.279 108 V C 0.379 176.469 176.094 -0.008 0.000 1.045 108 V CA -0.445 61.850 62.300 -0.007 0.000 0.938 108 V CB 1.706 33.511 31.823 -0.030 0.000 0.986 108 V HN 0.046 nan 8.190 nan 0.000 0.467 109 D N 3.699 124.095 120.400 -0.006 0.000 2.295 109 D HA 0.290 4.964 4.640 0.056 0.000 0.248 109 D C -0.269 175.977 176.300 -0.090 0.000 1.154 109 D CA -0.043 53.952 54.000 -0.009 0.000 0.857 109 D CB 1.788 42.637 40.800 0.081 0.000 1.117 109 D HN 0.220 nan 8.370 nan 0.000 0.468 110 V N 4.085 123.962 119.914 -0.061 0.000 2.406 110 V HA 0.287 4.440 4.120 0.056 0.000 0.272 110 V C 0.595 176.647 176.094 -0.070 0.000 1.043 110 V CA -0.562 61.690 62.300 -0.080 0.000 0.915 110 V CB 0.768 32.556 31.823 -0.057 0.000 0.988 110 V HN 0.357 nan 8.190 nan 0.000 0.466 111 I N 4.869 125.382 120.570 -0.094 0.000 2.355 111 I HA 0.382 4.586 4.170 0.056 0.000 0.288 111 I C 0.032 176.108 176.117 -0.068 0.000 0.999 111 I CA -0.779 60.478 61.300 -0.072 0.000 1.163 111 I CB 1.623 39.567 38.000 -0.092 0.000 1.316 111 I HN 0.448 nan 8.210 nan 0.000 0.454 112 K N 5.583 125.956 120.400 -0.044 0.000 2.273 112 K HA 0.699 5.052 4.320 0.056 0.000 0.287 112 K C -0.307 176.284 176.600 -0.015 0.000 1.089 112 K CA -0.026 56.240 56.287 -0.035 0.000 0.909 112 K CB 0.560 33.043 32.500 -0.028 0.000 1.123 112 K HN 0.828 nan 8.250 nan 0.000 0.473 113 G N 2.677 111.473 108.800 -0.007 0.000 2.322 113 G HA2 0.216 4.210 3.960 0.056 0.000 0.295 113 G HA3 0.216 4.210 3.960 0.056 0.000 0.295 113 G C -2.094 172.845 174.900 0.064 0.000 1.369 113 G CA -1.052 44.070 45.100 0.038 0.000 0.821 113 G HN 0.361 nan 8.290 nan 0.000 0.536 114 F N 1.716 121.642 119.950 -0.040 0.000 2.404 114 F HA 0.706 5.267 4.527 0.057 0.000 0.354 114 F C 0.577 176.345 175.800 -0.052 0.000 1.122 114 F CA -0.204 57.772 58.000 -0.041 0.000 1.080 114 F CB 1.237 40.222 39.000 -0.025 0.000 1.131 114 F HN 0.729 nan 8.300 nan 0.000 0.471 115 A N 7.120 129.684 122.820 -0.427 0.000 2.310 115 A HA 0.837 5.190 4.320 0.056 0.000 0.299 115 A C -0.538 176.861 177.584 -0.308 0.000 1.147 115 A CA -0.612 51.237 52.037 -0.313 0.000 0.818 115 A CB 0.701 19.480 19.000 -0.368 0.000 1.096 115 A HN 0.908 nan 8.150 nan 0.000 0.495 116 R N 0.458 120.874 120.500 -0.139 0.000 2.771 116 R HA 0.481 4.854 4.340 0.056 0.000 0.274 116 R C -1.601 174.645 176.300 -0.090 0.000 0.987 116 R CA -0.593 55.485 56.100 -0.037 0.000 0.908 116 R CB 1.602 31.977 30.300 0.124 0.000 1.213 116 R HN 0.610 nan 8.270 nan 0.000 0.468 117 F N 0.655 120.607 119.950 0.003 0.000 2.429 117 F HA 0.072 4.634 4.527 0.059 0.000 0.348 117 F C 1.338 177.148 175.800 0.016 0.000 1.109 117 F CA 0.026 58.029 58.000 0.004 0.000 1.232 117 F CB 1.026 40.026 39.000 0.000 0.000 1.157 117 F HN 0.222 nan 8.300 nan 0.000 0.564 118 V N 0.919 120.961 119.914 0.213 0.000 2.690 118 V HA 0.049 4.203 4.120 0.056 0.000 0.240 118 V C -0.248 175.929 176.094 0.139 0.000 1.078 118 V CA 1.194 63.575 62.300 0.134 0.000 1.102 118 V CB 0.070 31.945 31.823 0.087 0.000 0.800 118 V HN 0.907 nan 8.190 nan 0.000 0.479 119 D N -2.678 117.827 120.400 0.176 0.000 2.759 119 D HA 0.505 5.179 4.640 0.056 0.000 0.321 119 D C 0.797 177.205 176.300 0.180 0.000 1.267 119 D CA 0.051 54.127 54.000 0.126 0.000 0.933 119 D CB 1.087 41.934 40.800 0.078 0.000 1.431 119 D HN 0.018 nan 8.370 nan 0.000 0.504 120 A N -0.673 122.191 122.820 0.073 0.000 2.084 120 A HA -0.165 4.189 4.320 0.056 0.000 0.221 120 A C 1.278 178.958 177.584 0.160 0.000 1.161 120 A CA 1.323 53.395 52.037 0.058 0.000 0.653 120 A CB -0.551 18.446 19.000 -0.005 0.000 0.802 120 A HN 0.436 nan 8.150 nan 0.000 0.457 121 K N -0.953 119.540 120.400 0.156 0.000 2.501 121 K HA 0.155 4.509 4.320 0.056 0.000 0.204 121 K C -0.839 175.841 176.600 0.133 0.000 1.067 121 K CA 0.120 56.492 56.287 0.141 0.000 1.060 121 K CB 1.017 33.581 32.500 0.107 0.000 0.873 121 K HN 0.297 nan 8.250 nan 0.000 0.540 122 T N 1.637 116.281 114.554 0.149 0.000 2.886 122 T HA 0.560 4.944 4.350 0.056 0.000 0.292 122 T C -0.607 174.114 174.700 0.034 0.000 1.012 122 T CA -0.601 61.553 62.100 0.089 0.000 0.982 122 T CB 1.941 70.862 68.868 0.089 0.000 1.018 122 T HN -0.026 nan 8.240 nan 0.000 0.451 123 L N 1.728 122.927 121.223 -0.039 0.000 2.370 123 L HA 0.664 5.037 4.340 0.056 0.000 0.266 123 L C -0.198 176.637 176.870 -0.058 0.000 1.002 123 L CA -0.965 53.796 54.840 -0.131 0.000 0.818 123 L CB 2.164 44.071 42.059 -0.254 0.000 1.325 123 L HN 0.531 nan 8.230 nan 0.000 0.418 124 E N 2.172 122.343 120.200 -0.048 0.000 2.183 124 E HA 0.652 5.036 4.350 0.056 0.000 0.271 124 E C -1.922 174.667 176.600 -0.019 0.000 0.919 124 E CA -0.549 55.845 56.400 -0.010 0.000 0.781 124 E CB 2.392 32.104 29.700 0.020 0.000 1.140 124 E HN 0.360 nan 8.360 nan 0.000 0.402 125 V N 4.325 124.235 119.914 -0.007 0.000 2.711 125 V HA 0.224 4.378 4.120 0.056 0.000 0.304 125 V C -0.158 175.945 176.094 0.015 0.000 1.097 125 V CA -1.091 61.206 62.300 -0.004 0.000 0.906 125 V CB 1.644 33.444 31.823 -0.040 0.000 1.015 125 V HN 0.832 nan 8.190 nan 0.000 0.427 126 N N 3.398 122.117 118.700 0.032 0.000 2.721 126 N HA -0.236 4.538 4.740 0.056 0.000 0.249 126 N C 1.196 176.719 175.510 0.022 0.000 1.072 126 N CA 2.060 55.126 53.050 0.027 0.000 0.710 126 N CB -1.004 37.495 38.487 0.019 0.000 0.993 126 N HN 1.709 nan 8.380 nan 0.000 0.547 127 G N -0.448 108.366 108.800 0.024 0.000 2.812 127 G HA2 -0.379 3.615 3.960 0.056 0.000 0.219 127 G HA3 -0.379 3.615 3.960 0.056 0.000 0.219 127 G C -0.084 174.829 174.900 0.022 0.000 1.275 127 G CA 0.550 45.663 45.100 0.021 0.000 0.769 127 G HN 0.655 nan 8.290 nan 0.000 0.527 128 E N 1.539 121.751 120.200 0.021 0.000 2.415 128 E HA 0.451 4.834 4.350 0.056 0.000 0.262 128 E C -0.447 176.167 176.600 0.024 0.000 1.038 128 E CA 0.528 56.942 56.400 0.024 0.000 0.921 128 E CB 0.325 30.041 29.700 0.027 0.000 0.950 128 E HN 0.196 nan 8.360 nan 0.000 0.438 129 T N 4.865 119.437 114.554 0.030 0.000 2.794 129 T HA 0.476 4.860 4.350 0.056 0.000 0.280 129 T C -0.249 174.481 174.700 0.049 0.000 0.987 129 T CA -0.556 61.564 62.100 0.033 0.000 0.993 129 T CB 0.314 69.203 68.868 0.035 0.000 0.939 129 T HN 0.455 nan 8.240 nan 0.000 0.449 130 I N -0.012 120.590 120.570 0.052 0.000 2.892 130 I HA 0.910 5.114 4.170 0.056 0.000 0.306 130 I C -0.453 175.716 176.117 0.087 0.000 1.078 130 I CA -0.789 60.570 61.300 0.098 0.000 1.032 130 I CB 2.666 40.755 38.000 0.147 0.000 1.229 130 I HN 0.492 nan 8.210 nan 0.000 0.435 131 T N 2.044 116.671 114.554 0.121 0.000 2.864 131 T HA 0.897 5.281 4.350 0.056 0.000 0.299 131 T C -1.379 173.318 174.700 -0.005 0.000 1.166 131 T CA -0.177 61.989 62.100 0.111 0.000 1.007 131 T CB 1.814 70.796 68.868 0.189 0.000 1.219 131 T HN 1.286 nan 8.240 nan 0.000 0.506 132 A N 1.306 124.111 122.820 -0.025 0.000 2.601 132 A HA 0.579 4.933 4.320 0.056 0.000 0.291 132 A C -0.098 177.518 177.584 0.053 0.000 1.075 132 A CA -0.520 51.430 52.037 -0.145 0.000 0.671 132 A CB 0.803 19.819 19.000 0.027 0.000 1.277 132 A HN 0.784 nan 8.150 nan 0.000 0.417 133 D N 0.246 120.700 120.400 0.091 0.000 2.333 133 D HA 0.059 4.733 4.640 0.056 0.000 0.208 133 D C -0.421 175.742 176.300 -0.228 0.000 0.984 133 D CA 1.013 55.008 54.000 -0.008 0.000 0.873 133 D CB 0.209 41.010 40.800 0.002 0.000 0.935 133 D HN 0.530 nan 8.370 nan 0.000 0.521 134 H N 0.089 119.367 119.070 0.347 0.000 2.782 134 H HA 0.466 5.056 4.556 0.056 0.000 0.347 134 H C -0.402 175.253 175.328 0.545 0.000 1.038 134 H CA -0.396 55.976 56.048 0.540 0.000 1.255 134 H CB 2.100 32.261 29.762 0.665 0.000 1.623 134 H HN -0.121 nan 8.280 nan 0.000 0.525 135 I N 3.942 124.845 120.570 0.554 0.000 2.498 135 I HA 0.141 4.344 4.170 0.056 0.000 0.290 135 I C -0.765 175.601 176.117 0.416 0.000 1.032 135 I CA -0.902 60.598 61.300 0.333 0.000 1.073 135 I CB 2.653 40.784 38.000 0.219 0.000 1.251 135 I HN 0.178 nan 8.210 nan 0.000 0.426 136 L N 7.932 129.292 121.223 0.228 0.000 2.296 136 L HA 0.592 4.966 4.340 0.056 0.000 0.286 136 L C -0.826 176.112 176.870 0.112 0.000 1.023 136 L CA -0.055 54.936 54.840 0.253 0.000 0.812 136 L CB 1.189 43.325 42.059 0.128 0.000 1.223 136 L HN 0.397 nan 8.230 nan 0.000 0.421 137 I N 5.819 126.482 120.570 0.156 0.000 2.307 137 I HA 0.532 4.735 4.170 0.056 0.000 0.289 137 I C 0.203 176.371 176.117 0.084 0.000 1.021 137 I CA -0.237 61.126 61.300 0.105 0.000 1.224 137 I CB 1.424 39.526 38.000 0.169 0.000 1.376 137 I HN 0.805 nan 8.210 nan 0.000 0.470 138 A N 3.692 126.531 122.820 0.033 0.000 3.355 138 A HA 0.322 4.675 4.320 0.056 0.000 0.290 138 A C 0.826 178.419 177.584 0.015 0.000 0.973 138 A CA -0.412 51.648 52.037 0.038 0.000 0.933 138 A CB -0.285 18.728 19.000 0.022 0.000 1.138 138 A HN 0.741 nan 8.150 nan 0.000 0.490 139 T N -2.649 111.922 114.554 0.028 0.000 3.100 139 T HA 0.431 4.815 4.350 0.056 0.000 0.253 139 T C 1.400 176.130 174.700 0.050 0.000 1.118 139 T CA 0.976 63.086 62.100 0.017 0.000 1.058 139 T CB -0.185 68.692 68.868 0.014 0.000 0.953 139 T HN 2.012 nan 8.240 nan 0.000 0.515 140 G N 0.691 109.534 108.800 0.072 0.000 2.547 140 G HA2 0.213 4.207 3.960 0.056 0.000 0.271 140 G HA3 0.213 4.207 3.960 0.056 0.000 0.271 140 G C 0.127 175.093 174.900 0.111 0.000 1.209 140 G CA -0.214 44.941 45.100 0.091 0.000 0.959 140 G HN 1.332 nan 8.290 nan 0.000 0.563 141 G N -1.296 107.571 108.800 0.112 0.000 2.782 141 G HA2 0.966 4.960 3.960 0.056 0.000 0.304 141 G HA3 0.966 4.960 3.960 0.056 0.000 0.304 141 G C -0.664 174.300 174.900 0.107 0.000 1.315 141 G CA 0.396 45.565 45.100 0.115 0.000 0.791 141 G HN 1.689 nan 8.290 nan 0.000 0.519 142 R N -1.379 119.181 120.500 0.100 0.000 2.716 142 R HA 0.564 4.938 4.340 0.056 0.000 0.271 142 R C -3.293 173.055 176.300 0.078 0.000 1.028 142 R CA -1.637 54.524 56.100 0.102 0.000 0.883 142 R CB 1.357 31.723 30.300 0.109 0.000 1.250 142 R HN 0.317 nan 8.270 nan 0.000 0.465 143 P HA 0.074 nan 4.420 nan 0.000 0.268 143 P C -0.671 176.531 177.300 -0.163 0.000 1.204 143 P CA 0.090 63.167 63.100 -0.037 0.000 0.768 143 P CB 0.856 32.539 31.700 -0.029 0.000 0.842 144 S N 1.925 117.504 115.700 -0.201 0.000 2.617 144 S HA 0.367 4.871 4.470 0.056 0.000 0.269 144 S C -0.316 173.954 174.600 -0.549 0.000 1.292 144 S CA -0.343 57.722 58.200 -0.224 0.000 1.010 144 S CB 0.050 63.190 63.200 -0.100 0.000 0.944 144 S HN 0.481 nan 8.310 nan 0.000 0.536 145 H N 0.561 119.561 119.070 -0.116 0.000 2.679 145 H HA 0.461 5.051 4.556 0.056 0.000 0.360 145 H C -2.392 172.710 175.328 -0.377 0.000 1.105 145 H CA -1.426 54.448 56.048 -0.290 0.000 1.196 145 H CB 0.828 30.447 29.762 -0.239 0.000 1.636 145 H HN 0.388 nan 8.280 nan 0.000 0.531 146 P HA 0.031 nan 4.420 nan 0.000 0.274 146 P C -0.468 176.637 177.300 -0.325 0.000 1.231 146 P CA -0.297 62.550 63.100 -0.423 0.000 0.790 146 P CB 1.239 32.576 31.700 -0.605 0.000 0.951 147 D N 1.814 122.093 120.400 -0.203 0.000 2.524 147 D HA 0.374 5.048 4.640 0.056 0.000 0.222 147 D C -0.213 176.009 176.300 -0.130 0.000 1.142 147 D CA -0.319 53.592 54.000 -0.147 0.000 0.973 147 D CB -0.993 39.748 40.800 -0.098 0.000 1.025 147 D HN 0.306 nan 8.370 nan 0.000 0.519 148 I N -1.124 119.361 120.570 -0.143 0.000 2.969 148 I HA 0.631 4.835 4.170 0.056 0.000 0.307 148 I C -2.611 173.468 176.117 -0.064 0.000 1.149 148 I CA -2.919 58.327 61.300 -0.090 0.000 1.008 148 I CB 1.888 39.837 38.000 -0.085 0.000 1.232 148 I HN -0.134 nan 8.210 nan 0.000 0.435 149 P HA 0.181 nan 4.420 nan 0.000 0.261 149 P C 0.746 178.064 177.300 0.031 0.000 1.183 149 P CA 1.085 64.181 63.100 -0.006 0.000 0.761 149 P CB 0.490 32.200 31.700 0.017 0.000 0.785 150 G N 2.049 110.828 108.800 -0.034 0.000 2.157 150 G HA2 -0.304 3.690 3.960 0.056 0.000 0.248 150 G HA3 -0.304 3.690 3.960 0.056 0.000 0.248 150 G C 0.939 175.792 174.900 -0.078 0.000 0.979 150 G CA 0.077 45.125 45.100 -0.086 0.000 0.650 150 G HN 0.532 nan 8.290 nan 0.000 0.529 151 V N 1.607 121.503 119.914 -0.030 0.000 2.453 151 V HA -0.173 3.981 4.120 0.056 0.000 0.252 151 V C 2.706 178.890 176.094 0.150 0.000 1.068 151 V CA 3.086 65.431 62.300 0.076 0.000 1.070 151 V CB -0.034 31.673 31.823 -0.193 0.000 0.664 151 V HN 0.742 nan 8.190 nan 0.000 0.461 152 E N -0.878 119.250 120.200 -0.120 0.000 2.418 152 E HA -0.224 4.159 4.350 0.056 0.000 0.197 152 E C 1.706 178.262 176.600 -0.072 0.000 1.026 152 E CA 1.231 57.554 56.400 -0.128 0.000 0.862 152 E CB -0.704 28.855 29.700 -0.233 0.000 0.799 152 E HN 0.777 nan 8.360 nan 0.000 0.518 153 Y N 1.565 121.943 120.300 0.130 0.000 2.583 153 Y HA 0.279 4.862 4.550 0.056 0.000 0.293 153 Y C 1.682 177.625 175.900 0.072 0.000 1.157 153 Y CA 0.376 58.524 58.100 0.080 0.000 1.315 153 Y CB -0.365 38.122 38.460 0.046 0.000 1.021 153 Y HN 0.026 nan 8.280 nan 0.000 0.536 154 G N 0.592 109.561 108.800 0.281 0.000 2.451 154 G HA2 0.569 4.563 3.960 0.056 0.000 0.303 154 G HA3 0.569 4.563 3.960 0.056 0.000 0.303 154 G C -0.229 174.768 174.900 0.161 0.000 1.166 154 G CA -0.666 44.465 45.100 0.052 0.000 0.884 154 G HN 0.217 nan 8.290 nan 0.000 0.514 155 I N -1.748 118.860 120.570 0.062 0.000 3.205 155 I HA 0.830 5.034 4.170 0.056 0.000 0.310 155 I C -0.543 175.706 176.117 0.220 0.000 1.089 155 I CA -1.213 60.185 61.300 0.162 0.000 1.023 155 I CB 2.360 40.428 38.000 0.113 0.000 1.269 155 I HN 0.514 nan 8.210 nan 0.000 0.512 156 D N -0.150 120.402 120.400 0.254 0.000 2.727 156 D HA 0.294 4.967 4.640 0.056 0.000 0.264 156 D C 0.801 177.200 176.300 0.164 0.000 1.101 156 D CA -0.098 54.040 54.000 0.230 0.000 1.122 156 D CB 0.687 41.662 40.800 0.292 0.000 1.390 156 D HN 0.575 nan 8.370 nan 0.000 0.606 157 S N -0.783 114.995 115.700 0.130 0.000 2.382 157 S HA -0.203 4.301 4.470 0.056 0.000 0.228 157 S C 1.083 175.826 174.600 0.238 0.000 1.027 157 S CA 1.284 59.556 58.200 0.120 0.000 0.991 157 S CB -0.652 62.628 63.200 0.133 0.000 0.823 157 S HN 0.448 nan 8.310 nan 0.000 0.469 158 D N 2.287 122.857 120.400 0.284 0.000 2.149 158 D HA -0.011 4.663 4.640 0.056 0.000 0.198 158 D C 2.134 178.597 176.300 0.272 0.000 0.990 158 D CA 1.460 55.658 54.000 0.330 0.000 0.839 158 D CB -1.029 39.919 40.800 0.247 0.000 0.948 158 D HN 0.577 nan 8.370 nan 0.000 0.460 159 G N -0.274 108.653 108.800 0.211 0.000 2.448 159 G HA2 -0.226 3.768 3.960 0.056 0.000 0.218 159 G HA3 -0.226 3.768 3.960 0.056 0.000 0.218 159 G C 1.406 176.390 174.900 0.139 0.000 1.135 159 G CA 0.120 45.319 45.100 0.166 0.000 0.784 159 G HN 0.246 nan 8.290 nan 0.000 0.543 160 F N 1.286 121.215 119.950 -0.035 0.000 2.134 160 F HA 0.031 4.591 4.527 0.055 0.000 0.299 160 F C 1.959 177.693 175.800 -0.110 0.000 1.097 160 F CA 0.912 58.827 58.000 -0.142 0.000 1.264 160 F CB -0.267 38.517 39.000 -0.362 0.000 1.001 160 F HN 0.104 nan 8.300 nan 0.000 0.479 161 F N 0.421 120.361 119.950 -0.017 0.000 2.546 161 F HA 0.102 4.666 4.527 0.062 0.000 0.298 161 F C 2.288 178.045 175.800 -0.072 0.000 1.120 161 F CA 0.741 58.667 58.000 -0.122 0.000 1.456 161 F CB -1.166 37.864 39.000 0.051 0.000 1.088 161 F HN 0.105 nan 8.300 nan 0.000 0.572 162 A N -0.372 122.520 122.820 0.121 0.000 2.387 162 A HA 0.290 4.644 4.320 0.056 0.000 0.234 162 A C 0.782 178.425 177.584 0.098 0.000 1.253 162 A CA -0.282 51.821 52.037 0.110 0.000 0.894 162 A CB -0.609 18.461 19.000 0.117 0.000 0.963 162 A HN 0.146 nan 8.150 nan 0.000 0.508 163 L N 1.142 122.415 121.223 0.083 0.000 2.540 163 L HA 0.064 4.438 4.340 0.056 0.000 0.276 163 L C -0.801 176.208 176.870 0.231 0.000 1.212 163 L CA -1.016 53.889 54.840 0.108 0.000 0.893 163 L CB 0.724 42.814 42.059 0.052 0.000 1.138 163 L HN 0.231 nan 8.230 nan 0.000 0.491 164 P HA 0.027 nan 4.420 nan 0.000 0.227 164 P C -0.029 177.232 177.300 -0.065 0.000 1.161 164 P CA 0.670 63.828 63.100 0.097 0.000 0.788 164 P CB 0.582 32.296 31.700 0.023 0.000 0.822 165 A N -0.714 121.824 122.820 -0.470 0.000 2.610 165 A HA 0.522 4.875 4.320 0.056 0.000 0.291 165 A C -1.619 175.205 177.584 -1.265 0.000 1.086 165 A CA -0.695 50.750 52.037 -0.987 0.000 0.677 165 A CB 0.424 19.145 19.000 -0.464 0.000 1.278 165 A HN 0.036 nan 8.150 nan 0.000 0.414 166 L N 2.070 122.428 121.223 -1.441 0.000 2.369 166 L HA 0.512 4.886 4.340 0.056 0.000 0.279 166 L C -2.110 174.518 176.870 -0.403 0.000 1.108 166 L CA -1.124 53.171 54.840 -0.907 0.000 0.852 166 L CB -0.041 41.686 42.059 -0.553 0.000 1.169 166 L HN 0.473 nan 8.230 nan 0.000 0.452 167 P HA 0.134 nan 4.420 nan 0.000 0.272 167 P C 0.139 177.385 177.300 -0.090 0.000 1.223 167 P CA -0.218 62.797 63.100 -0.141 0.000 0.784 167 P CB 0.616 32.262 31.700 -0.090 0.000 0.923 168 E N 0.628 120.789 120.200 -0.065 0.000 2.106 168 E HA -0.108 4.276 4.350 0.056 0.000 0.192 168 E C 0.035 176.624 176.600 -0.018 0.000 0.984 168 E CA 1.046 57.422 56.400 -0.039 0.000 0.806 168 E CB 0.073 29.754 29.700 -0.031 0.000 0.750 168 E HN 0.338 nan 8.360 nan 0.000 0.458 169 R N 0.035 120.534 120.500 -0.002 0.000 2.532 169 R HA 0.440 4.814 4.340 0.056 0.000 0.297 169 R C -1.503 174.827 176.300 0.051 0.000 0.984 169 R CA -0.371 55.755 56.100 0.043 0.000 0.884 169 R CB 2.509 32.853 30.300 0.073 0.000 1.182 169 R HN -0.167 nan 8.270 nan 0.000 0.442 170 V N 1.652 121.614 119.914 0.080 0.000 2.709 170 V HA 0.776 4.929 4.120 0.056 0.000 0.308 170 V C -0.714 175.466 176.094 0.143 0.000 1.062 170 V CA -0.903 61.435 62.300 0.063 0.000 0.901 170 V CB 2.080 33.919 31.823 0.027 0.000 1.003 170 V HN 0.886 nan 8.190 nan 0.000 0.425 171 A N 4.266 127.150 122.820 0.106 0.000 2.303 171 A HA 0.861 5.214 4.320 0.056 0.000 0.320 171 A C -0.854 176.772 177.584 0.070 0.000 1.192 171 A CA -0.515 51.638 52.037 0.192 0.000 0.821 171 A CB 1.380 20.450 19.000 0.116 0.000 1.188 171 A HN 0.684 nan 8.150 nan 0.000 0.492 172 V N 3.150 123.138 119.914 0.124 0.000 2.459 172 V HA 0.440 4.594 4.120 0.056 0.000 0.295 172 V C -0.342 175.833 176.094 0.135 0.000 1.029 172 V CA -0.493 61.830 62.300 0.038 0.000 0.874 172 V CB 1.588 33.407 31.823 -0.007 0.000 0.985 172 V HN 0.619 nan 8.190 nan 0.000 0.438 173 V N 4.136 124.094 119.914 0.073 0.000 2.378 173 V HA 0.987 5.140 4.120 0.056 0.000 0.288 173 V C 0.491 176.681 176.094 0.160 0.000 1.016 173 V CA 0.376 62.773 62.300 0.162 0.000 0.840 173 V CB 0.898 32.816 31.823 0.159 0.000 0.994 173 V HN 1.234 nan 8.190 nan 0.000 0.431 174 G N 3.572 112.459 108.800 0.146 0.000 2.350 174 G HA2 0.543 4.537 3.960 0.056 0.000 0.304 174 G HA3 0.543 4.537 3.960 0.056 0.000 0.304 174 G C -0.374 174.571 174.900 0.075 0.000 1.421 174 G CA 0.155 45.318 45.100 0.106 0.000 0.934 174 G HN 1.123 nan 8.290 nan 0.000 0.632 175 A N -0.839 122.017 122.820 0.059 0.000 2.628 175 A HA 0.772 5.126 4.320 0.056 0.000 0.267 175 A C 1.065 178.673 177.584 0.039 0.000 1.159 175 A CA 1.353 53.415 52.037 0.041 0.000 0.972 175 A CB 0.099 19.130 19.000 0.052 0.000 1.211 175 A HN 2.024 nan 8.150 nan 0.000 0.576 176 G N -1.438 107.389 108.800 0.045 0.000 2.568 176 G HA2 0.380 4.374 3.960 0.056 0.000 0.293 176 G HA3 0.380 4.374 3.960 0.056 0.000 0.293 176 G C 0.646 175.579 174.900 0.056 0.000 1.347 176 G CA 0.094 45.249 45.100 0.091 0.000 1.039 176 G HN 0.579 nan 8.290 nan 0.000 0.523 177 Y N -1.142 119.184 120.300 0.043 0.000 2.293 177 Y HA 0.035 4.618 4.550 0.055 0.000 0.291 177 Y C 2.235 178.151 175.900 0.027 0.000 1.137 177 Y CA 1.114 59.215 58.100 0.001 0.000 1.202 177 Y CB -0.424 38.069 38.460 0.054 0.000 0.990 177 Y HN 0.216 nan 8.280 nan 0.000 0.537 178 I N 1.066 121.210 120.570 -0.710 0.000 2.202 178 I HA -0.256 3.948 4.170 0.056 0.000 0.242 178 I C 2.839 178.828 176.117 -0.214 0.000 1.091 178 I CA 1.265 62.253 61.300 -0.520 0.000 1.368 178 I CB -0.700 37.014 38.000 -0.477 0.000 1.058 178 I HN 0.416 nan 8.210 nan 0.000 0.410 179 A N 0.402 123.133 122.820 -0.148 0.000 1.908 179 A HA -0.166 4.188 4.320 0.056 0.000 0.218 179 A C 2.424 179.970 177.584 -0.063 0.000 1.181 179 A CA 1.851 53.839 52.037 -0.082 0.000 0.627 179 A CB -0.980 18.003 19.000 -0.028 0.000 0.818 179 A HN 0.249 nan 8.150 nan 0.000 0.445 180 V N -0.023 119.865 119.914 -0.043 0.000 2.358 180 V HA -0.253 3.900 4.120 0.056 0.000 0.246 180 V C 2.422 178.527 176.094 0.018 0.000 1.047 180 V CA 2.260 64.548 62.300 -0.020 0.000 1.035 180 V CB -0.805 31.000 31.823 -0.031 0.000 0.658 180 V HN 0.636 nan 8.190 nan 0.000 0.452 181 E N -0.009 120.215 120.200 0.040 0.000 2.072 181 E HA -0.171 4.213 4.350 0.056 0.000 0.191 181 E C 2.241 178.872 176.600 0.051 0.000 0.985 181 E CA 1.239 57.708 56.400 0.114 0.000 0.801 181 E CB -0.174 29.617 29.700 0.152 0.000 0.750 181 E HN 0.499 nan 8.360 nan 0.000 0.452 182 L N 0.432 121.601 121.223 -0.089 0.000 2.093 182 L HA -0.124 4.250 4.340 0.056 0.000 0.208 182 L C 2.576 179.335 176.870 -0.185 0.000 1.085 182 L CA 0.852 55.535 54.840 -0.262 0.000 0.755 182 L CB -0.432 41.348 42.059 -0.464 0.000 0.904 182 L HN 0.135 nan 8.230 nan 0.000 0.435 183 A N 0.428 123.181 122.820 -0.111 0.000 1.898 183 A HA -0.086 4.267 4.320 0.056 0.000 0.216 183 A C 2.413 179.950 177.584 -0.079 0.000 1.181 183 A CA 1.596 53.582 52.037 -0.085 0.000 0.620 183 A CB -1.185 17.779 19.000 -0.059 0.000 0.819 183 A HN 0.420 nan 8.150 nan 0.000 0.442 184 G N -0.537 108.241 108.800 -0.036 0.000 2.418 184 G HA2 -0.127 3.867 3.960 0.056 0.000 0.217 184 G HA3 -0.127 3.867 3.960 0.056 0.000 0.217 184 G C 1.509 176.296 174.900 -0.189 0.000 1.158 184 G CA 1.282 46.327 45.100 -0.091 0.000 0.771 184 G HN 0.311 nan 8.290 nan 0.000 0.545 185 V N 0.957 120.918 119.914 0.078 0.000 2.358 185 V HA -0.095 4.059 4.120 0.056 0.000 0.246 185 V C 2.764 178.903 176.094 0.076 0.000 1.047 185 V CA 1.441 63.837 62.300 0.160 0.000 1.035 185 V CB -0.286 31.700 31.823 0.270 0.000 0.658 185 V HN 0.386 nan 8.190 nan 0.000 0.452 186 I N 0.473 121.062 120.570 0.031 0.000 2.439 186 I HA -0.195 4.008 4.170 0.056 0.000 0.251 186 I C 2.341 178.452 176.117 -0.010 0.000 1.139 186 I CA 1.638 62.977 61.300 0.065 0.000 1.438 186 I CB -0.432 37.587 38.000 0.032 0.000 1.085 186 I HN 0.387 nan 8.210 nan 0.000 0.427 187 N N 1.218 119.865 118.700 -0.087 0.000 2.142 187 N HA -0.133 4.641 4.740 0.056 0.000 0.186 187 N C 1.964 177.387 175.510 -0.145 0.000 1.023 187 N CA 1.652 54.624 53.050 -0.129 0.000 0.852 187 N CB -0.329 38.056 38.487 -0.170 0.000 0.998 187 N HN 0.248 nan 8.380 nan 0.000 0.424 188 G N 0.150 108.832 108.800 -0.196 0.000 2.432 188 G HA2 -0.151 3.843 3.960 0.056 0.000 0.219 188 G HA3 -0.151 3.843 3.960 0.056 0.000 0.219 188 G C 1.236 176.078 174.900 -0.098 0.000 1.135 188 G CA 0.559 45.562 45.100 -0.160 0.000 0.767 188 G HN 0.351 nan 8.290 nan 0.000 0.550 189 L N 0.199 121.392 121.223 -0.050 0.000 2.599 189 L HA 0.290 4.663 4.340 0.056 0.000 0.230 189 L C 2.000 178.819 176.870 -0.085 0.000 1.141 189 L CA 0.484 55.284 54.840 -0.067 0.000 0.877 189 L CB 0.150 42.276 42.059 0.112 0.000 1.009 189 L HN 0.385 nan 8.230 nan 0.000 0.447 190 G N -0.539 108.204 108.800 -0.095 0.000 2.201 190 G HA2 -0.215 3.779 3.960 0.056 0.000 0.212 190 G HA3 -0.215 3.779 3.960 0.056 0.000 0.212 190 G C 0.377 175.235 174.900 -0.069 0.000 0.994 190 G CA -0.145 44.889 45.100 -0.112 0.000 0.644 190 G HN 0.443 nan 8.290 nan 0.000 0.508 191 A N 0.218 123.015 122.820 -0.039 0.000 2.351 191 A HA 0.662 5.016 4.320 0.056 0.000 0.257 191 A C 0.533 178.077 177.584 -0.067 0.000 1.087 191 A CA 0.169 52.183 52.037 -0.038 0.000 0.798 191 A CB 0.325 19.315 19.000 -0.017 0.000 1.033 191 A HN 0.373 nan 8.150 nan 0.000 0.488 192 K N 1.590 121.952 120.400 -0.064 0.000 2.363 192 K HA 0.272 4.625 4.320 0.056 0.000 0.289 192 K C -0.624 175.879 176.600 -0.162 0.000 1.063 192 K CA 0.523 56.744 56.287 -0.109 0.000 0.967 192 K CB 0.299 32.768 32.500 -0.052 0.000 0.987 192 K HN 0.653 nan 8.250 nan 0.000 0.473 193 T N 3.247 117.651 114.554 -0.251 0.000 2.807 193 T HA 0.297 4.680 4.350 0.056 0.000 0.279 193 T C -0.668 173.820 174.700 -0.354 0.000 0.993 193 T CA -0.855 61.122 62.100 -0.204 0.000 0.970 193 T CB 0.778 69.572 68.868 -0.124 0.000 0.950 193 T HN 0.430 nan 8.240 nan 0.000 0.441 194 H N 2.043 121.122 119.070 0.014 0.000 2.495 194 H HA 0.511 5.101 4.556 0.056 0.000 0.348 194 H C -0.989 174.310 175.328 -0.049 0.000 1.113 194 H CA -0.817 55.221 56.048 -0.017 0.000 1.195 194 H CB 2.405 32.172 29.762 0.008 0.000 1.521 194 H HN 0.305 nan 8.280 nan 0.000 0.509 195 L N 3.477 124.683 121.223 -0.028 0.000 2.313 195 L HA 0.396 4.770 4.340 0.056 0.000 0.283 195 L C -1.555 175.268 176.870 -0.078 0.000 1.013 195 L CA -0.386 54.454 54.840 -0.001 0.000 0.816 195 L CB 0.428 42.470 42.059 -0.029 0.000 1.236 195 L HN 0.334 nan 8.230 nan 0.000 0.419 196 F N 5.608 125.618 119.950 0.101 0.000 2.402 196 F HA 0.579 5.140 4.527 0.056 0.000 0.355 196 F C 0.138 175.983 175.800 0.075 0.000 1.123 196 F CA -0.655 57.403 58.000 0.097 0.000 1.021 196 F CB 1.708 40.727 39.000 0.031 0.000 1.160 196 F HN 0.388 nan 8.300 nan 0.000 0.451 197 V N 1.539 121.568 119.914 0.191 0.000 2.769 197 V HA 0.577 4.730 4.120 0.056 0.000 0.312 197 V C 0.787 176.963 176.094 0.137 0.000 1.058 197 V CA -0.984 61.395 62.300 0.131 0.000 0.952 197 V CB 2.054 33.910 31.823 0.056 0.000 1.019 197 V HN 0.783 nan 8.190 nan 0.000 0.445 198 R N 0.541 121.111 120.500 0.116 0.000 2.115 198 R HA 0.137 4.511 4.340 0.056 0.000 0.226 198 R C 0.934 177.296 176.300 0.103 0.000 1.100 198 R CA 0.835 57.001 56.100 0.110 0.000 0.980 198 R CB 0.039 30.395 30.300 0.093 0.000 0.875 198 R HN 0.677 nan 8.270 nan 0.000 0.445 199 K N -0.623 119.837 120.400 0.100 0.000 2.220 199 K HA 0.106 4.460 4.320 0.056 0.000 0.265 199 K C 1.492 178.173 176.600 0.134 0.000 0.988 199 K CA -0.024 56.337 56.287 0.124 0.000 1.369 199 K CB -0.276 32.312 32.500 0.148 0.000 2.234 199 K HN 0.151 nan 8.250 nan 0.000 0.900 200 H N -1.306 117.788 119.070 0.041 0.000 2.562 200 H HA 0.490 5.080 4.556 0.056 0.000 0.267 200 H C -0.120 175.223 175.328 0.024 0.000 0.959 200 H CA 0.196 56.262 56.048 0.031 0.000 1.204 200 H CB 0.550 30.327 29.762 0.025 0.000 1.430 200 H HN 0.384 nan 8.280 nan 0.000 0.545 201 A N 0.821 123.303 122.820 -0.564 0.000 2.604 201 A HA 0.469 4.823 4.320 0.056 0.000 0.295 201 A C -2.872 174.571 177.584 -0.234 0.000 1.067 201 A CA -1.704 50.047 52.037 -0.476 0.000 0.683 201 A CB 1.170 19.724 19.000 -0.743 0.000 1.281 201 A HN 0.148 nan 8.150 nan 0.000 0.407 202 P HA 0.392 nan 4.420 nan 0.000 0.273 202 P C 0.134 177.381 177.300 -0.087 0.000 1.250 202 P CA 0.079 63.127 63.100 -0.086 0.000 0.793 202 P CB 0.329 31.980 31.700 -0.081 0.000 1.011 203 L N -1.480 119.714 121.223 -0.048 0.000 3.762 203 L HA -0.254 4.119 4.340 0.056 0.000 0.460 203 L C 1.659 178.618 176.870 0.149 0.000 1.255 203 L CA 0.245 55.076 54.840 -0.015 0.000 0.783 203 L CB -1.374 40.427 42.059 -0.431 0.000 1.600 203 L HN 0.504 nan 8.230 nan 0.000 0.862 204 R N 0.402 120.982 120.500 0.134 0.000 2.152 204 R HA -0.132 4.242 4.340 0.056 0.000 0.232 204 R C 2.173 178.579 176.300 0.177 0.000 1.117 204 R CA 1.640 57.825 56.100 0.141 0.000 0.981 204 R CB -0.153 30.222 30.300 0.124 0.000 0.870 204 R HN 0.759 nan 8.270 nan 0.000 0.451 205 S N -0.441 115.392 115.700 0.220 0.000 2.562 205 S HA 0.048 4.552 4.470 0.056 0.000 0.221 205 S C 0.431 175.082 174.600 0.085 0.000 0.975 205 S CA -0.057 58.221 58.200 0.130 0.000 0.918 205 S CB -0.072 63.176 63.200 0.081 0.000 0.772 205 S HN -0.027 nan 8.310 nan 0.000 0.531 206 F N 2.962 122.918 119.950 0.010 0.000 2.378 206 F HA 0.322 4.883 4.527 0.055 0.000 0.319 206 F C 1.031 176.800 175.800 -0.052 0.000 1.155 206 F CA -1.580 56.413 58.000 -0.011 0.000 1.157 206 F CB 0.249 39.250 39.000 0.003 0.000 1.252 206 F HN 0.064 nan 8.300 nan 0.000 0.550 207 D N 2.493 122.901 120.400 0.013 0.000 2.525 207 D HA -0.058 4.615 4.640 0.056 0.000 0.235 207 D C -1.749 174.558 176.300 0.011 0.000 1.137 207 D CA -0.755 53.180 54.000 -0.108 0.000 0.868 207 D CB 1.319 41.883 40.800 -0.393 0.000 1.180 207 D HN 0.177 nan 8.370 nan 0.000 0.465 208 P HA -0.190 nan 4.420 nan 0.000 0.216 208 P C 1.630 178.953 177.300 0.039 0.000 1.150 208 P CA 1.205 64.331 63.100 0.044 0.000 0.843 208 P CB -0.028 31.694 31.700 0.036 0.000 0.787 209 M N -1.389 118.225 119.600 0.025 0.000 2.149 209 M HA -0.192 4.322 4.480 0.056 0.000 0.261 209 M C 1.813 178.133 176.300 0.034 0.000 1.064 209 M CA 1.979 57.298 55.300 0.031 0.000 1.102 209 M CB -0.526 32.098 32.600 0.039 0.000 1.369 209 M HN -0.126 nan 8.290 nan 0.000 0.408 210 I N -0.147 120.452 120.570 0.048 0.000 2.163 210 I HA -0.269 3.935 4.170 0.056 0.000 0.240 210 I C 2.566 178.683 176.117 0.001 0.000 1.081 210 I CA 1.599 62.926 61.300 0.044 0.000 1.353 210 I CB -0.356 37.712 38.000 0.113 0.000 1.054 210 I HN 0.438 nan 8.210 nan 0.000 0.407 211 S N 0.117 115.820 115.700 0.006 0.000 2.387 211 S HA -0.141 4.363 4.470 0.056 0.000 0.226 211 S C 1.761 176.342 174.600 -0.030 0.000 1.026 211 S CA 0.816 58.994 58.200 -0.037 0.000 0.972 211 S CB -0.516 62.668 63.200 -0.028 0.000 0.814 211 S HN 0.445 nan 8.310 nan 0.000 0.477 212 E N 1.215 121.419 120.200 0.007 0.000 2.058 212 E HA -0.112 4.271 4.350 0.056 0.000 0.194 212 E C 2.127 178.726 176.600 -0.002 0.000 0.997 212 E CA 1.757 58.164 56.400 0.013 0.000 0.801 212 E CB -0.482 29.236 29.700 0.030 0.000 0.746 212 E HN 0.585 nan 8.360 nan 0.000 0.450 213 T N 1.509 116.061 114.554 -0.003 0.000 2.777 213 T HA -0.132 4.252 4.350 0.056 0.000 0.266 213 T C 1.845 176.534 174.700 -0.018 0.000 1.040 213 T CA 0.733 62.827 62.100 -0.009 0.000 1.141 213 T CB -0.209 68.653 68.868 -0.011 0.000 0.868 213 T HN 0.026 nan 8.240 nan 0.000 0.444 214 L N 1.374 122.578 121.223 -0.031 0.000 2.046 214 L HA -0.020 4.353 4.340 0.056 0.000 0.208 214 L C 2.404 179.251 176.870 -0.039 0.000 1.077 214 L CA 1.395 56.211 54.840 -0.040 0.000 0.747 214 L CB -0.665 41.352 42.059 -0.069 0.000 0.896 214 L HN 0.060 nan 8.230 nan 0.000 0.432 215 V N -0.362 119.525 119.914 -0.045 0.000 2.407 215 V HA -0.307 3.847 4.120 0.056 0.000 0.248 215 V C 2.567 178.642 176.094 -0.032 0.000 1.055 215 V CA 1.952 64.224 62.300 -0.048 0.000 1.049 215 V CB -0.575 31.218 31.823 -0.049 0.000 0.662 215 V HN 0.570 nan 8.190 nan 0.000 0.455 216 E N -0.109 120.080 120.200 -0.018 0.000 2.058 216 E HA -0.214 4.170 4.350 0.056 0.000 0.194 216 E C 2.227 178.826 176.600 -0.002 0.000 0.997 216 E CA 1.833 58.229 56.400 -0.007 0.000 0.801 216 E CB -0.058 29.642 29.700 -0.001 0.000 0.746 216 E HN 0.423 nan 8.360 nan 0.000 0.450 217 V N 0.868 120.784 119.914 0.002 0.000 2.358 217 V HA -0.282 3.871 4.120 0.056 0.000 0.246 217 V C 2.373 178.469 176.094 0.005 0.000 1.047 217 V CA 1.828 64.139 62.300 0.019 0.000 1.035 217 V CB -0.379 31.461 31.823 0.029 0.000 0.658 217 V HN 0.383 nan 8.190 nan 0.000 0.452 218 M N 0.026 119.614 119.600 -0.019 0.000 2.159 218 M HA -0.163 4.351 4.480 0.056 0.000 0.263 218 M C 2.012 178.280 176.300 -0.053 0.000 1.063 218 M CA 1.574 56.848 55.300 -0.044 0.000 1.110 218 M CB -0.599 31.962 32.600 -0.065 0.000 1.374 218 M HN 0.365 nan 8.290 nan 0.000 0.411 219 N N 0.641 119.314 118.700 -0.044 0.000 2.244 219 N HA -0.040 4.733 4.740 0.056 0.000 0.183 219 N C 1.624 177.117 175.510 -0.027 0.000 1.016 219 N CA 1.519 54.542 53.050 -0.045 0.000 0.866 219 N CB -0.256 38.209 38.487 -0.036 0.000 0.980 219 N HN 0.345 nan 8.380 nan 0.000 0.430 220 A N 0.895 123.711 122.820 -0.007 0.000 1.935 220 A HA -0.020 4.334 4.320 0.056 0.000 0.214 220 A C 1.376 178.972 177.584 0.021 0.000 1.178 220 A CA 0.943 52.988 52.037 0.014 0.000 0.640 220 A CB 0.065 19.088 19.000 0.037 0.000 0.825 220 A HN 0.430 nan 8.150 nan 0.000 0.447 221 E N -1.364 118.840 120.200 0.007 0.000 2.715 221 E HA 0.430 4.814 4.350 0.056 0.000 0.224 221 E C 0.559 177.130 176.600 -0.049 0.000 0.962 221 E CA 0.023 56.420 56.400 -0.005 0.000 1.145 221 E CB 0.060 29.770 29.700 0.016 0.000 1.083 221 E HN 0.846 nan 8.360 nan 0.000 0.506 222 G N 3.067 111.828 108.800 -0.065 0.000 2.730 222 G HA2 -0.158 3.835 3.960 0.056 0.000 0.686 222 G HA3 -0.158 3.835 3.960 0.056 0.000 0.686 222 G C -2.908 171.930 174.900 -0.104 0.000 1.343 222 G CA -0.581 44.458 45.100 -0.101 0.000 0.826 222 G HN 0.033 nan 8.290 nan 0.000 0.582 223 P HA 0.197 nan 4.420 nan 0.000 0.272 223 P C -0.307 176.895 177.300 -0.163 0.000 1.240 223 P CA -0.242 62.770 63.100 -0.146 0.000 0.791 223 P CB 0.759 32.383 31.700 -0.128 0.000 0.978 224 Q N 1.073 120.743 119.800 -0.216 0.000 2.286 224 Q HA 0.162 4.536 4.340 0.056 0.000 0.265 224 Q C -0.612 175.203 176.000 -0.308 0.000 1.080 224 Q CA -0.556 55.093 55.803 -0.256 0.000 0.906 224 Q CB 0.011 28.598 28.738 -0.251 0.000 1.227 224 Q HN 0.295 nan 8.270 nan 0.000 0.409 225 L N 6.112 127.150 121.223 -0.308 0.000 2.367 225 L HA 0.171 4.544 4.340 0.056 0.000 0.275 225 L C -1.020 175.578 176.870 -0.452 0.000 1.129 225 L CA 0.398 55.069 54.840 -0.282 0.000 0.839 225 L CB 0.608 42.564 42.059 -0.172 0.000 1.133 225 L HN 0.617 nan 8.230 nan 0.000 0.453 226 H N 3.645 122.554 119.070 -0.268 0.000 2.646 226 H HA 0.349 4.939 4.556 0.056 0.000 0.328 226 H C -0.258 175.031 175.328 -0.066 0.000 0.998 226 H CA -0.468 55.457 56.048 -0.206 0.000 1.225 226 H CB 1.177 30.701 29.762 -0.397 0.000 1.457 226 H HN 0.693 nan 8.280 nan 0.000 0.505 227 T N -0.109 114.491 114.554 0.077 0.000 2.912 227 T HA 0.109 4.493 4.350 0.056 0.000 0.280 227 T C 0.717 175.491 174.700 0.124 0.000 0.989 227 T CA -0.894 61.257 62.100 0.085 0.000 0.995 227 T CB 0.805 69.707 68.868 0.057 0.000 1.077 227 T HN 0.595 nan 8.240 nan 0.000 0.531 228 N N -0.364 118.407 118.700 0.118 0.000 2.727 228 N HA -0.140 4.634 4.740 0.056 0.000 0.249 228 N C -0.426 175.161 175.510 0.129 0.000 1.048 228 N CA 0.883 54.000 53.050 0.112 0.000 0.714 228 N CB -1.576 36.968 38.487 0.095 0.000 0.959 228 N HN 1.103 nan 8.380 nan 0.000 0.544 229 A N 0.524 123.443 122.820 0.166 0.000 2.256 229 A HA 0.599 4.953 4.320 0.056 0.000 0.317 229 A C 0.177 177.845 177.584 0.141 0.000 1.318 229 A CA -0.500 51.657 52.037 0.199 0.000 0.894 229 A CB 0.649 19.878 19.000 0.380 0.000 1.165 229 A HN 0.197 nan 8.150 nan 0.000 0.525 230 I N 4.294 124.919 120.570 0.092 0.000 2.330 230 I HA 0.315 4.519 4.170 0.056 0.000 0.289 230 I C -2.494 173.648 176.117 0.042 0.000 1.001 230 I CA -2.700 58.639 61.300 0.066 0.000 1.193 230 I CB 1.141 39.171 38.000 0.050 0.000 1.345 230 I HN 0.306 nan 8.210 nan 0.000 0.461 231 P HA 0.175 nan 4.420 nan 0.000 0.271 231 P C 0.385 177.701 177.300 0.027 0.000 1.216 231 P CA -0.109 63.014 63.100 0.038 0.000 0.776 231 P CB 1.352 33.145 31.700 0.155 0.000 0.881 232 K N 2.057 122.469 120.400 0.019 0.000 2.403 232 K HA 0.485 4.839 4.320 0.056 0.000 0.199 232 K C -0.059 176.555 176.600 0.023 0.000 1.199 232 K CA 0.202 56.497 56.287 0.013 0.000 0.924 232 K CB 0.628 33.133 32.500 0.008 0.000 1.137 232 K HN 0.480 nan 8.250 nan 0.000 0.510 233 A N 0.336 123.181 122.820 0.042 0.000 2.586 233 A HA 0.541 4.894 4.320 0.056 0.000 0.291 233 A C -1.787 175.855 177.584 0.097 0.000 1.062 233 A CA -0.692 51.385 52.037 0.067 0.000 0.666 233 A CB 1.785 20.813 19.000 0.048 0.000 1.281 233 A HN -0.069 nan 8.150 nan 0.000 0.421 234 V N 0.598 120.609 119.914 0.160 0.000 2.540 234 V HA 0.628 4.782 4.120 0.056 0.000 0.302 234 V C -0.573 175.642 176.094 0.201 0.000 1.035 234 V CA -0.602 61.806 62.300 0.179 0.000 0.873 234 V CB 1.671 33.678 31.823 0.308 0.000 0.992 234 V HN 0.791 nan 8.190 nan 0.000 0.428 235 V N 4.074 124.022 119.914 0.056 0.000 2.459 235 V HA 0.440 4.593 4.120 0.056 0.000 0.295 235 V C 0.027 175.987 176.094 -0.222 0.000 1.029 235 V CA -0.950 61.340 62.300 -0.016 0.000 0.874 235 V CB 1.813 33.625 31.823 -0.019 0.000 0.985 235 V HN 0.854 nan 8.190 nan 0.000 0.438 236 K N 3.913 124.032 120.400 -0.469 0.000 2.234 236 K HA 0.352 4.705 4.320 0.056 0.000 0.282 236 K C 0.020 176.461 176.600 -0.266 0.000 1.039 236 K CA -0.165 55.776 56.287 -0.576 0.000 0.928 236 K CB 0.533 32.484 32.500 -0.914 0.000 1.039 236 K HN 0.785 nan 8.250 nan 0.000 0.470 237 N N 0.639 119.222 118.700 -0.194 0.000 2.476 237 N HA 0.060 4.834 4.740 0.056 0.000 0.275 237 N C 0.993 176.444 175.510 -0.098 0.000 1.190 237 N CA -0.427 52.552 53.050 -0.117 0.000 0.977 237 N CB 1.218 39.650 38.487 -0.092 0.000 1.200 237 N HN 0.630 nan 8.380 nan 0.000 0.515 238 T N -1.998 112.516 114.554 -0.067 0.000 2.684 238 T HA -0.237 4.147 4.350 0.056 0.000 0.267 238 T C 1.111 175.782 174.700 -0.049 0.000 1.036 238 T CA 1.518 63.588 62.100 -0.050 0.000 1.148 238 T CB -0.456 68.390 68.868 -0.036 0.000 0.863 238 T HN 0.714 nan 8.240 nan 0.000 0.436 239 D N 1.585 121.956 120.400 -0.049 0.000 2.358 239 D HA 0.201 4.874 4.640 0.056 0.000 0.241 239 D C 1.651 177.919 176.300 -0.054 0.000 1.094 239 D CA 0.644 54.618 54.000 -0.044 0.000 0.907 239 D CB -0.977 39.800 40.800 -0.039 0.000 0.893 239 D HN 0.681 nan 8.370 nan 0.000 0.528 240 G N 0.040 108.798 108.800 -0.071 0.000 2.267 240 G HA2 -0.349 3.645 3.960 0.056 0.000 0.257 240 G HA3 -0.349 3.645 3.960 0.056 0.000 0.257 240 G C 0.617 175.459 174.900 -0.098 0.000 0.998 240 G CA 0.693 45.743 45.100 -0.083 0.000 0.620 240 G HN 0.862 nan 8.290 nan 0.000 0.529 241 S N 0.035 115.683 115.700 -0.087 0.000 2.617 241 S HA 0.681 5.185 4.470 0.056 0.000 0.255 241 S C 0.308 174.833 174.600 -0.126 0.000 1.318 241 S CA -0.029 58.118 58.200 -0.088 0.000 0.978 241 S CB 1.161 64.321 63.200 -0.067 0.000 0.961 241 S HN 0.869 nan 8.310 nan 0.000 0.582 242 L N 0.030 121.182 121.223 -0.117 0.000 2.354 242 L HA 0.559 4.933 4.340 0.056 0.000 0.269 242 L C -0.491 176.312 176.870 -0.112 0.000 1.005 242 L CA -0.716 54.041 54.840 -0.140 0.000 0.819 242 L CB 2.430 44.417 42.059 -0.120 0.000 1.311 242 L HN 0.675 nan 8.230 nan 0.000 0.423 243 T N 2.828 117.319 114.554 -0.104 0.000 2.809 243 T HA 0.419 4.803 4.350 0.056 0.000 0.284 243 T C -0.736 173.907 174.700 -0.095 0.000 0.992 243 T CA -0.365 61.678 62.100 -0.096 0.000 0.957 243 T CB 1.602 70.425 68.868 -0.074 0.000 0.942 243 T HN 0.265 nan 8.240 nan 0.000 0.439 244 L N 4.088 125.218 121.223 -0.154 0.000 2.281 244 L HA 0.472 4.846 4.340 0.056 0.000 0.285 244 L C -0.106 176.663 176.870 -0.168 0.000 1.074 244 L CA 0.078 54.801 54.840 -0.195 0.000 0.817 244 L CB 0.328 42.143 42.059 -0.407 0.000 1.168 244 L HN 0.566 nan 8.230 nan 0.000 0.434 245 E N 5.834 125.978 120.200 -0.095 0.000 2.175 245 E HA 0.443 4.827 4.350 0.056 0.000 0.278 245 E C -1.040 175.524 176.600 -0.060 0.000 0.969 245 E CA -0.576 55.786 56.400 -0.064 0.000 0.796 245 E CB 1.696 31.382 29.700 -0.023 0.000 1.104 245 E HN 0.583 nan 8.360 nan 0.000 0.395 246 L N 2.369 123.563 121.223 -0.048 0.000 2.344 246 L HA 0.239 4.613 4.340 0.056 0.000 0.272 246 L C 1.478 178.353 176.870 0.007 0.000 1.035 246 L CA -0.467 54.362 54.840 -0.019 0.000 0.807 246 L CB 1.049 43.114 42.059 0.009 0.000 1.237 246 L HN 0.642 nan 8.230 nan 0.000 0.442 247 E N 0.845 121.056 120.200 0.018 0.000 2.118 247 E HA -0.241 4.143 4.350 0.056 0.000 0.195 247 E C 0.812 177.426 176.600 0.024 0.000 0.992 247 E CA 1.733 58.145 56.400 0.020 0.000 0.804 247 E CB 0.057 29.771 29.700 0.023 0.000 0.741 247 E HN 0.774 nan 8.360 nan 0.000 0.458 248 D N -1.250 119.171 120.400 0.034 0.000 2.352 248 D HA 0.002 4.675 4.640 0.056 0.000 0.232 248 D C 1.201 177.520 176.300 0.031 0.000 1.055 248 D CA 0.836 54.857 54.000 0.035 0.000 0.891 248 D CB 0.278 41.107 40.800 0.048 0.000 0.897 248 D HN 0.235 nan 8.370 nan 0.000 0.529 249 G N -0.219 108.595 108.800 0.024 0.000 2.254 249 G HA2 -0.309 3.685 3.960 0.056 0.000 0.225 249 G HA3 -0.309 3.685 3.960 0.056 0.000 0.225 249 G C 0.463 175.375 174.900 0.020 0.000 1.003 249 G CA -0.180 44.931 45.100 0.019 0.000 0.622 249 G HN 0.445 nan 8.290 nan 0.000 0.507 250 R N 1.249 121.769 120.500 0.033 0.000 2.679 250 R HA 0.497 4.871 4.340 0.056 0.000 0.268 250 R C 0.374 176.677 176.300 0.004 0.000 1.044 250 R CA 1.035 57.158 56.100 0.038 0.000 1.105 250 R CB 0.664 31.012 30.300 0.081 0.000 0.989 250 R HN 0.593 nan 8.270 nan 0.000 0.447 251 S N 0.544 116.239 115.700 -0.009 0.000 2.588 251 S HA 0.546 5.050 4.470 0.056 0.000 0.275 251 S C -1.294 173.267 174.600 -0.064 0.000 1.130 251 S CA -1.094 57.075 58.200 -0.053 0.000 0.855 251 S CB 2.582 65.756 63.200 -0.042 0.000 1.116 251 S HN 0.528 nan 8.310 nan 0.000 0.472 252 E N 0.102 120.231 120.200 -0.117 0.000 2.308 252 E HA 0.602 4.985 4.350 0.056 0.000 0.275 252 E C -1.598 174.922 176.600 -0.134 0.000 0.890 252 E CA -0.283 56.034 56.400 -0.138 0.000 0.754 252 E CB 2.246 31.842 29.700 -0.174 0.000 1.207 252 E HN 0.678 nan 8.360 nan 0.000 0.426 253 T N 2.908 117.402 114.554 -0.099 0.000 2.758 253 T HA 0.600 4.983 4.350 0.056 0.000 0.285 253 T C -0.493 174.174 174.700 -0.055 0.000 0.981 253 T CA -0.511 61.544 62.100 -0.076 0.000 0.965 253 T CB 0.539 69.376 68.868 -0.052 0.000 0.927 253 T HN 0.391 nan 8.240 nan 0.000 0.448 254 V N 0.546 120.426 119.914 -0.057 0.000 3.158 254 V HA 0.628 4.782 4.120 0.056 0.000 0.311 254 V C -0.097 175.974 176.094 -0.038 0.000 1.181 254 V CA -0.879 61.409 62.300 -0.020 0.000 1.054 254 V CB 2.238 34.058 31.823 -0.006 0.000 1.085 254 V HN 0.612 nan 8.190 nan 0.000 0.446 255 D N -0.360 120.025 120.400 -0.025 0.000 2.327 255 D HA 0.191 4.865 4.640 0.056 0.000 0.205 255 D C 0.210 176.483 176.300 -0.045 0.000 0.989 255 D CA 1.164 55.140 54.000 -0.040 0.000 0.873 255 D CB 1.129 41.906 40.800 -0.039 0.000 0.955 255 D HN 0.691 nan 8.370 nan 0.000 0.515 256 C N 1.052 120.327 119.300 -0.042 0.000 2.891 256 C HA 0.639 5.132 4.460 0.056 0.000 0.342 256 C C -1.875 173.067 174.990 -0.080 0.000 1.126 256 C CA -0.927 58.063 59.018 -0.048 0.000 1.322 256 C CB 0.599 28.323 27.740 -0.028 0.000 1.763 256 C HN 0.134 nan 8.230 nan 0.000 0.491 257 L N 6.591 127.728 121.223 -0.144 0.000 2.356 257 L HA 0.813 5.187 4.340 0.056 0.000 0.277 257 L C -1.048 175.603 176.870 -0.365 0.000 0.996 257 L CA -0.264 54.403 54.840 -0.289 0.000 0.822 257 L CB 1.379 43.184 42.059 -0.424 0.000 1.256 257 L HN 0.702 nan 8.230 nan 0.000 0.413 258 I N 4.344 124.714 120.570 -0.334 0.000 2.406 258 I HA 0.300 4.504 4.170 0.056 0.000 0.290 258 I C -1.126 174.821 176.117 -0.284 0.000 0.999 258 I CA -0.370 60.786 61.300 -0.241 0.000 1.124 258 I CB 1.358 39.293 38.000 -0.109 0.000 1.289 258 I HN 0.625 nan 8.210 nan 0.000 0.441 259 W N 5.567 126.883 121.300 0.026 0.000 2.322 259 W HA 0.560 5.253 4.660 0.055 0.000 0.307 259 W C 0.361 176.857 176.519 -0.039 0.000 1.220 259 W CA -0.489 56.854 57.345 -0.003 0.000 1.210 259 W CB 1.219 30.680 29.460 0.003 0.000 1.223 259 W HN 0.523 nan 8.180 nan 0.000 0.511 260 A N 4.724 127.647 122.820 0.172 0.000 3.045 260 A HA 0.203 4.557 4.320 0.056 0.000 0.244 260 A C 0.705 178.326 177.584 0.061 0.000 0.917 260 A CA -0.410 51.662 52.037 0.060 0.000 1.075 260 A CB -0.720 18.273 19.000 -0.012 0.000 1.202 260 A HN 0.783 nan 8.150 nan 0.000 0.486 261 I N -3.561 117.064 120.570 0.091 0.000 2.716 261 I HA 0.535 4.739 4.170 0.056 0.000 0.259 261 I C 0.834 176.975 176.117 0.039 0.000 1.172 261 I CA 0.669 62.013 61.300 0.073 0.000 1.478 261 I CB 0.311 38.353 38.000 0.071 0.000 1.104 261 I HN 0.387 nan 8.210 nan 0.000 0.439 262 G N 0.635 109.445 108.800 0.018 0.000 2.313 262 G HA2 0.467 4.461 3.960 0.056 0.000 0.296 262 G HA3 0.467 4.461 3.960 0.056 0.000 0.296 262 G C -1.555 173.355 174.900 0.017 0.000 1.356 262 G CA -1.048 44.070 45.100 0.030 0.000 0.833 262 G HN 0.143 nan 8.290 nan 0.000 0.552 263 R N -0.331 120.203 120.500 0.056 0.000 2.854 263 R HA 0.648 5.022 4.340 0.056 0.000 0.271 263 R C -0.582 175.770 176.300 0.088 0.000 0.994 263 R CA -0.894 55.244 56.100 0.063 0.000 0.945 263 R CB 2.426 32.783 30.300 0.094 0.000 1.194 263 R HN 0.798 nan 8.270 nan 0.000 0.476 264 E N 1.515 121.754 120.200 0.065 0.000 2.359 264 E HA 0.526 4.910 4.350 0.056 0.000 0.266 264 E C -2.734 173.884 176.600 0.031 0.000 0.920 264 E CA -2.333 54.083 56.400 0.027 0.000 0.788 264 E CB 2.486 32.174 29.700 -0.020 0.000 1.279 264 E HN 0.197 nan 8.360 nan 0.000 0.438 265 P HA 0.128 nan 4.420 nan 0.000 0.278 265 P C -0.797 176.511 177.300 0.013 0.000 1.238 265 P CA -0.357 62.743 63.100 0.000 0.000 0.794 265 P CB 1.166 32.780 31.700 -0.143 0.000 0.955 266 A N 3.033 125.890 122.820 0.062 0.000 3.095 266 A HA 0.254 4.608 4.320 0.056 0.000 0.301 266 A C 0.399 178.029 177.584 0.077 0.000 1.432 266 A CA -0.379 51.703 52.037 0.075 0.000 1.140 266 A CB -1.041 18.018 19.000 0.100 0.000 1.174 266 A HN 0.401 nan 8.150 nan 0.000 0.546 267 N N 0.641 119.373 118.700 0.052 0.000 2.235 267 N HA 0.010 4.784 4.740 0.056 0.000 0.231 267 N C 0.160 175.709 175.510 0.065 0.000 1.177 267 N CA 0.398 53.483 53.050 0.059 0.000 0.874 267 N CB 0.773 39.280 38.487 0.034 0.000 1.097 267 N HN 0.750 nan 8.380 nan 0.000 0.518 268 D N -0.782 119.664 120.400 0.077 0.000 2.338 268 D HA 0.040 4.713 4.640 0.056 0.000 0.224 268 D C 0.404 176.765 176.300 0.102 0.000 0.967 268 D CA 0.533 54.573 54.000 0.066 0.000 0.896 268 D CB -0.352 40.471 40.800 0.038 0.000 1.028 268 D HN -0.144 nan 8.370 nan 0.000 0.493 269 N N 0.571 119.368 118.700 0.161 0.000 2.758 269 N HA 0.223 4.997 4.740 0.056 0.000 0.293 269 N C 0.622 176.310 175.510 0.297 0.000 1.273 269 N CA -0.006 53.151 53.050 0.179 0.000 1.022 269 N CB 0.609 39.158 38.487 0.104 0.000 1.334 269 N HN 0.523 nan 8.380 nan 0.000 0.519 270 I N -3.868 116.842 120.570 0.234 0.000 4.147 270 I HA 0.267 4.470 4.170 0.056 0.000 0.329 270 I C 0.318 176.591 176.117 0.259 0.000 1.424 270 I CA -0.348 61.093 61.300 0.235 0.000 1.127 270 I CB 0.017 38.109 38.000 0.154 0.000 1.128 270 I HN -0.035 nan 8.210 nan 0.000 0.417 271 N N 2.266 121.079 118.700 0.188 0.000 2.727 271 N HA -0.165 4.608 4.740 0.056 0.000 0.251 271 N C 0.681 176.258 175.510 0.112 0.000 1.040 271 N CA 0.084 53.221 53.050 0.146 0.000 0.712 271 N CB -0.540 38.040 38.487 0.155 0.000 0.912 271 N HN 0.536 nan 8.380 nan 0.000 0.545 272 L N 0.268 121.522 121.223 0.050 0.000 2.187 272 L HA -0.201 4.173 4.340 0.056 0.000 0.213 272 L C 2.002 178.779 176.870 -0.155 0.000 1.100 272 L CA 1.576 56.344 54.840 -0.120 0.000 0.765 272 L CB -0.266 41.749 42.059 -0.073 0.000 0.904 272 L HN 0.363 nan 8.230 nan 0.000 0.437 273 E N 0.445 120.608 120.200 -0.063 0.000 2.058 273 E HA -0.236 4.148 4.350 0.056 0.000 0.194 273 E C 2.293 178.856 176.600 -0.061 0.000 0.997 273 E CA 1.463 57.833 56.400 -0.051 0.000 0.801 273 E CB -0.453 29.237 29.700 -0.017 0.000 0.746 273 E HN 0.466 nan 8.360 nan 0.000 0.450 274 A N 1.100 123.898 122.820 -0.037 0.000 1.892 274 A HA -0.186 4.168 4.320 0.056 0.000 0.218 274 A C 2.360 179.895 177.584 -0.080 0.000 1.188 274 A CA 2.276 54.300 52.037 -0.022 0.000 0.631 274 A CB -0.947 18.080 19.000 0.046 0.000 0.822 274 A HN 0.308 nan 8.150 nan 0.000 0.447 275 A N -2.324 120.369 122.820 -0.212 0.000 2.123 275 A HA 0.392 4.746 4.320 0.056 0.000 0.214 275 A C 1.937 179.382 177.584 -0.232 0.000 1.152 275 A CA 1.312 53.161 52.037 -0.313 0.000 0.728 275 A CB -0.874 17.623 19.000 -0.839 0.000 0.814 275 A HN 2.035 nan 8.150 nan 0.000 0.464 276 G N -1.338 107.352 108.800 -0.183 0.000 2.136 276 G HA2 -0.187 3.807 3.960 0.056 0.000 0.242 276 G HA3 -0.187 3.807 3.960 0.056 0.000 0.242 276 G C 0.136 174.952 174.900 -0.140 0.000 0.989 276 G CA 0.150 45.173 45.100 -0.129 0.000 0.682 276 G HN 0.761 nan 8.290 nan 0.000 0.522 277 V N 1.706 121.504 119.914 -0.193 0.000 2.508 277 V HA 0.364 4.518 4.120 0.056 0.000 0.281 277 V C 1.033 177.071 176.094 -0.093 0.000 1.041 277 V CA 0.427 62.634 62.300 -0.155 0.000 1.016 277 V CB 1.261 32.962 31.823 -0.202 0.000 0.984 277 V HN 0.584 nan 8.190 nan 0.000 0.478 278 K N 3.302 123.666 120.400 -0.060 0.000 2.227 278 K HA 0.532 4.886 4.320 0.056 0.000 0.280 278 K C -0.004 176.586 176.600 -0.017 0.000 1.041 278 K CA -0.461 55.805 56.287 -0.036 0.000 0.905 278 K CB 1.092 33.575 32.500 -0.028 0.000 1.068 278 K HN 0.679 nan 8.250 nan 0.000 0.470 279 T N 0.220 114.767 114.554 -0.012 0.000 2.927 279 T HA 0.235 4.619 4.350 0.056 0.000 0.281 279 T C 0.193 174.900 174.700 0.011 0.000 0.998 279 T CA -0.979 61.123 62.100 0.004 0.000 1.019 279 T CB 0.897 69.758 68.868 -0.012 0.000 1.061 279 T HN 0.806 nan 8.240 nan 0.000 0.518 280 N N -0.027 118.694 118.700 0.034 0.000 2.566 280 N HA 0.201 4.974 4.740 0.056 0.000 0.299 280 N C 0.861 176.381 175.510 0.017 0.000 1.277 280 N CA -0.807 52.267 53.050 0.039 0.000 0.965 280 N CB 0.078 38.615 38.487 0.084 0.000 1.142 280 N HN 0.783 nan 8.380 nan 0.000 0.596 281 E N -0.280 119.933 120.200 0.022 0.000 2.097 281 E HA -0.214 4.169 4.350 0.056 0.000 0.196 281 E C 0.826 177.415 176.600 -0.019 0.000 1.000 281 E CA 1.494 57.897 56.400 0.004 0.000 0.804 281 E CB -0.283 29.426 29.700 0.015 0.000 0.740 281 E HN 0.538 nan 8.360 nan 0.000 0.454 282 K N -0.454 119.942 120.400 -0.006 0.000 2.459 282 K HA 0.122 4.476 4.320 0.056 0.000 0.193 282 K C 1.165 177.587 176.600 -0.296 0.000 1.030 282 K CA 0.688 56.926 56.287 -0.082 0.000 1.026 282 K CB 0.373 32.915 32.500 0.071 0.000 0.809 282 K HN 0.299 nan 8.250 nan 0.000 0.504 283 G N -0.469 108.199 108.800 -0.219 0.000 2.159 283 G HA2 -0.269 3.725 3.960 0.056 0.000 0.227 283 G HA3 -0.269 3.725 3.960 0.056 0.000 0.227 283 G C -0.529 174.195 174.900 -0.292 0.000 0.986 283 G CA -0.468 44.485 45.100 -0.245 0.000 0.651 283 G HN 0.180 nan 8.290 nan 0.000 0.523 284 Y N 0.366 120.674 120.300 0.013 0.000 2.304 284 Y HA 0.593 5.176 4.550 0.055 0.000 0.327 284 Y C 1.516 177.422 175.900 0.010 0.000 1.209 284 Y CA -0.911 57.198 58.100 0.015 0.000 1.299 284 Y CB 0.610 39.075 38.460 0.008 0.000 1.249 284 Y HN 0.136 nan 8.280 nan 0.000 0.519 285 I N 3.320 123.998 120.570 0.181 0.000 2.471 285 I HA 0.051 4.254 4.170 0.056 0.000 0.286 285 I C -0.446 175.729 176.117 0.097 0.000 1.079 285 I CA -0.350 61.012 61.300 0.103 0.000 1.398 285 I CB 0.363 38.417 38.000 0.091 0.000 1.403 285 I HN 0.204 nan 8.210 nan 0.000 0.530 286 V N 7.800 127.750 119.914 0.059 0.000 2.508 286 V HA 0.230 4.383 4.120 0.056 0.000 0.281 286 V C 0.251 176.361 176.094 0.027 0.000 1.041 286 V CA -0.255 62.067 62.300 0.036 0.000 1.016 286 V CB 1.097 32.932 31.823 0.021 0.000 0.984 286 V HN 0.575 nan 8.190 nan 0.000 0.478 287 V N 1.680 121.604 119.914 0.016 0.000 3.078 287 V HA 0.792 4.946 4.120 0.056 0.000 0.311 287 V C -0.577 175.520 176.094 0.004 0.000 1.138 287 V CA -0.988 61.331 62.300 0.032 0.000 1.007 287 V CB 2.158 34.018 31.823 0.061 0.000 1.045 287 V HN 0.770 nan 8.190 nan 0.000 0.432 288 D N 1.285 121.700 120.400 0.024 0.000 2.511 288 D HA 0.199 4.873 4.640 0.056 0.000 0.276 288 D C 1.056 177.318 176.300 -0.063 0.000 1.220 288 D CA -0.337 53.652 54.000 -0.019 0.000 1.077 288 D CB 0.746 41.557 40.800 0.019 0.000 1.126 288 D HN 0.710 nan 8.370 nan 0.000 0.583 289 K N -1.250 119.030 120.400 -0.201 0.000 2.218 289 K HA -0.208 4.146 4.320 0.056 0.000 0.205 289 K C 0.711 177.102 176.600 -0.348 0.000 1.046 289 K CA 1.251 57.317 56.287 -0.368 0.000 0.933 289 K CB -0.210 31.860 32.500 -0.718 0.000 0.728 289 K HN 0.423 nan 8.250 nan 0.000 0.454 290 Y N 0.670 121.006 120.300 0.061 0.000 2.524 290 Y HA 0.147 4.729 4.550 0.055 0.000 0.266 290 Y C 0.217 176.194 175.900 0.129 0.000 1.180 290 Y CA -0.326 57.828 58.100 0.090 0.000 1.244 290 Y CB 0.619 39.106 38.460 0.046 0.000 1.125 290 Y HN 0.083 nan 8.280 nan 0.000 0.524 291 Q N -1.434 118.500 119.800 0.223 0.000 2.424 291 Q HA -0.227 4.147 4.340 0.056 0.000 0.234 291 Q C -0.936 175.249 176.000 0.308 0.000 0.748 291 Q CA 0.502 56.446 55.803 0.234 0.000 1.286 291 Q CB -2.317 26.563 28.738 0.238 0.000 1.494 291 Q HN 0.449 nan 8.270 nan 0.000 0.683 292 N N 2.182 121.060 118.700 0.296 0.000 2.475 292 N HA 0.124 4.897 4.740 0.056 0.000 0.267 292 N C 0.838 176.410 175.510 0.103 0.000 1.169 292 N CA 0.857 54.052 53.050 0.243 0.000 0.947 292 N CB 0.922 39.528 38.487 0.198 0.000 1.061 292 N HN 0.396 nan 8.380 nan 0.000 0.466 293 T N -0.975 113.587 114.554 0.014 0.000 2.729 293 T HA 0.035 4.419 4.350 0.056 0.000 0.298 293 T C 1.503 176.185 174.700 -0.029 0.000 1.013 293 T CA -0.581 61.511 62.100 -0.014 0.000 0.957 293 T CB 0.418 69.253 68.868 -0.054 0.000 1.130 293 T HN 0.561 nan 8.240 nan 0.000 0.526 294 N N -0.037 118.641 118.700 -0.036 0.000 2.364 294 N HA -0.098 4.676 4.740 0.056 0.000 0.183 294 N C 0.205 175.681 175.510 -0.057 0.000 1.022 294 N CA 0.588 53.616 53.050 -0.037 0.000 0.883 294 N CB -0.341 38.124 38.487 -0.037 0.000 0.965 294 N HN 0.482 nan 8.380 nan 0.000 0.438 295 I N 2.569 123.085 120.570 -0.090 0.000 2.321 295 I HA 0.159 4.363 4.170 0.056 0.000 0.291 295 I C -0.277 175.762 176.117 -0.130 0.000 0.998 295 I CA -1.184 60.054 61.300 -0.104 0.000 1.227 295 I CB 0.873 38.794 38.000 -0.132 0.000 1.368 295 I HN -0.049 nan 8.210 nan 0.000 0.466 296 E N 4.749 124.895 120.200 -0.090 0.000 2.694 296 E HA 0.279 4.663 4.350 0.056 0.000 0.250 296 E C 1.239 177.765 176.600 -0.124 0.000 0.963 296 E CA 0.834 57.188 56.400 -0.078 0.000 0.949 296 E CB -0.269 29.411 29.700 -0.033 0.000 0.911 296 E HN 0.882 nan 8.360 nan 0.000 0.500 297 G N 2.257 110.942 108.800 -0.192 0.000 2.175 297 G HA2 -0.258 3.736 3.960 0.056 0.000 0.244 297 G HA3 -0.258 3.736 3.960 0.056 0.000 0.244 297 G C 0.139 174.802 174.900 -0.395 0.000 0.982 297 G CA -0.115 44.880 45.100 -0.174 0.000 0.641 297 G HN 0.465 nan 8.290 nan 0.000 0.527 298 I N 0.252 120.441 120.570 -0.635 0.000 2.498 298 I HA 0.648 4.852 4.170 0.056 0.000 0.290 298 I C -0.399 175.293 176.117 -0.708 0.000 1.032 298 I CA -1.281 59.747 61.300 -0.453 0.000 1.073 298 I CB 1.701 39.611 38.000 -0.151 0.000 1.251 298 I HN 0.050 nan 8.210 nan 0.000 0.426 299 Y N 3.648 124.051 120.300 0.171 0.000 2.605 299 Y HA 0.843 5.427 4.550 0.057 0.000 0.343 299 Y C -0.059 175.925 175.900 0.140 0.000 1.036 299 Y CA -1.119 57.072 58.100 0.152 0.000 1.065 299 Y CB 1.942 40.509 38.460 0.180 0.000 1.288 299 Y HN 0.543 nan 8.280 nan 0.000 0.481 300 A N 1.013 124.001 122.820 0.279 0.000 2.486 300 A HA 0.880 5.234 4.320 0.056 0.000 0.300 300 A C -1.382 176.313 177.584 0.185 0.000 1.048 300 A CA -0.647 51.509 52.037 0.199 0.000 0.696 300 A CB 1.338 20.425 19.000 0.145 0.000 1.278 300 A HN 1.158 nan 8.150 nan 0.000 0.405 301 V N -0.682 119.327 119.914 0.158 0.000 3.114 301 V HA 1.021 5.174 4.120 0.056 0.000 0.308 301 V C 0.317 176.486 176.094 0.124 0.000 1.168 301 V CA 0.262 62.651 62.300 0.149 0.000 1.015 301 V CB 1.000 32.909 31.823 0.143 0.000 1.050 301 V HN 2.933 nan 8.190 nan 0.000 0.433 302 G N 2.356 111.234 108.800 0.129 0.000 2.512 302 G HA2 -0.137 3.857 3.960 0.056 0.000 0.210 302 G HA3 -0.137 3.857 3.960 0.056 0.000 0.210 302 G C -0.116 174.848 174.900 0.105 0.000 1.295 302 G CA 0.412 45.579 45.100 0.111 0.000 0.934 302 G HN 0.979 nan 8.290 nan 0.000 0.554 303 D N 1.087 121.552 120.400 0.110 0.000 2.263 303 D HA -0.070 4.604 4.640 0.056 0.000 0.208 303 D C 2.188 178.597 176.300 0.181 0.000 0.971 303 D CA 1.580 55.655 54.000 0.125 0.000 0.867 303 D CB -0.200 40.682 40.800 0.138 0.000 0.929 303 D HN 0.539 nan 8.370 nan 0.000 0.492 304 N N 0.100 118.907 118.700 0.178 0.000 2.521 304 N HA -0.090 4.683 4.740 0.056 0.000 0.188 304 N C 1.105 176.788 175.510 0.289 0.000 1.146 304 N CA 0.950 54.143 53.050 0.238 0.000 0.893 304 N CB -0.648 37.931 38.487 0.153 0.000 0.975 304 N HN 0.171 nan 8.380 nan 0.000 0.451 305 T N -5.380 109.274 114.554 0.167 0.000 3.086 305 T HA 0.383 4.767 4.350 0.056 0.000 0.250 305 T C 1.412 176.045 174.700 -0.112 0.000 1.074 305 T CA 0.258 62.414 62.100 0.094 0.000 0.988 305 T CB -0.242 68.651 68.868 0.042 0.000 0.988 305 T HN 0.318 nan 8.240 nan 0.000 0.530 306 G N 1.303 109.871 108.800 -0.386 0.000 2.179 306 G HA2 -0.114 3.880 3.960 0.056 0.000 0.260 306 G HA3 -0.114 3.880 3.960 0.056 0.000 0.260 306 G C 0.480 175.107 174.900 -0.454 0.000 0.977 306 G CA 0.022 44.516 45.100 -1.011 0.000 0.641 306 G HN 1.154 nan 8.290 nan 0.000 0.533 307 A N -0.442 122.230 122.820 -0.246 0.000 2.325 307 A HA 0.669 5.022 4.320 0.056 0.000 0.260 307 A C 1.225 178.770 177.584 -0.066 0.000 1.133 307 A CA 0.549 52.474 52.037 -0.187 0.000 0.801 307 A CB 0.463 19.364 19.000 -0.166 0.000 1.092 307 A HN 1.714 nan 8.150 nan 0.000 0.504 308 V N 0.112 120.035 119.914 0.015 0.000 2.617 308 V HA 0.041 4.195 4.120 0.056 0.000 0.304 308 V C 0.491 176.631 176.094 0.077 0.000 1.040 308 V CA 0.385 62.712 62.300 0.046 0.000 1.149 308 V CB 0.097 31.958 31.823 0.062 0.000 0.914 308 V HN 0.826 nan 8.190 nan 0.000 0.487 309 E N 7.164 127.416 120.200 0.086 0.000 1.972 309 E HA 0.319 4.703 4.350 0.056 0.000 0.292 309 E C -0.701 175.974 176.600 0.126 0.000 1.193 309 E CA 0.076 56.550 56.400 0.123 0.000 1.228 309 E CB 0.061 29.863 29.700 0.169 0.000 1.167 309 E HN 0.557 nan 8.360 nan 0.000 0.479 310 L N 0.308 121.585 121.223 0.090 0.000 2.388 310 L HA 0.249 4.623 4.340 0.056 0.000 0.264 310 L C 1.335 178.246 176.870 0.068 0.000 0.998 310 L CA -0.617 54.262 54.840 0.065 0.000 0.817 310 L CB 2.053 44.122 42.059 0.017 0.000 1.338 310 L HN 0.155 nan 8.230 nan 0.000 0.414 311 T N 1.090 115.685 114.554 0.067 0.000 2.708 311 T HA -0.070 4.313 4.350 0.056 0.000 0.266 311 T C -1.104 173.619 174.700 0.039 0.000 1.037 311 T CA 1.708 63.842 62.100 0.057 0.000 1.146 311 T CB -0.486 68.419 68.868 0.062 0.000 0.865 311 T HN 0.462 nan 8.240 nan 0.000 0.435 312 P HA 0.010 nan 4.420 nan 0.000 0.220 312 P C 1.436 178.727 177.300 -0.015 0.000 1.148 312 P CA 0.525 63.629 63.100 0.006 0.000 0.803 312 P CB -0.091 31.609 31.700 -0.001 0.000 0.782 313 V N -0.108 119.802 119.914 -0.007 0.000 2.407 313 V HA -0.154 3.999 4.120 0.056 0.000 0.245 313 V C 2.426 178.525 176.094 0.007 0.000 1.041 313 V CA 2.049 64.331 62.300 -0.030 0.000 1.040 313 V CB -1.617 30.224 31.823 0.030 0.000 0.671 313 V HN 0.081 nan 8.190 nan 0.000 0.455 314 A N -0.026 122.824 122.820 0.050 0.000 1.877 314 A HA -0.149 4.205 4.320 0.056 0.000 0.216 314 A C 2.403 180.012 177.584 0.040 0.000 1.186 314 A CA 2.040 54.116 52.037 0.064 0.000 0.620 314 A CB -0.721 18.318 19.000 0.065 0.000 0.822 314 A HN 0.299 nan 8.150 nan 0.000 0.443 315 V N -0.097 119.832 119.914 0.026 0.000 2.255 315 V HA -0.288 3.866 4.120 0.056 0.000 0.247 315 V C 3.079 179.178 176.094 0.008 0.000 1.051 315 V CA 2.186 64.499 62.300 0.020 0.000 1.018 315 V CB -1.250 30.586 31.823 0.022 0.000 0.641 315 V HN 0.624 nan 8.190 nan 0.000 0.445 316 A N -0.366 122.441 122.820 -0.021 0.000 1.930 316 A HA -0.064 4.290 4.320 0.056 0.000 0.217 316 A C 2.390 179.944 177.584 -0.049 0.000 1.175 316 A CA 2.009 54.017 52.037 -0.049 0.000 0.627 316 A CB -0.728 18.212 19.000 -0.100 0.000 0.815 316 A HN 0.581 nan 8.150 nan 0.000 0.443 317 A N -0.400 122.394 122.820 -0.043 0.000 1.898 317 A HA 0.154 4.508 4.320 0.056 0.000 0.216 317 A C 2.416 180.031 177.584 0.052 0.000 1.181 317 A CA 1.867 53.908 52.037 0.007 0.000 0.620 317 A CB -1.395 17.657 19.000 0.087 0.000 0.819 317 A HN 0.694 nan 8.150 nan 0.000 0.442 318 G N -0.436 108.400 108.800 0.061 0.000 2.446 318 G HA2 -0.247 3.746 3.960 0.056 0.000 0.217 318 G HA3 -0.247 3.746 3.960 0.056 0.000 0.217 318 G C 1.780 176.725 174.900 0.075 0.000 1.168 318 G CA 0.979 46.128 45.100 0.081 0.000 0.771 318 G HN 0.563 nan 8.290 nan 0.000 0.551 319 R N -0.130 120.404 120.500 0.056 0.000 2.081 319 R HA 0.028 4.402 4.340 0.056 0.000 0.235 319 R C 2.798 179.125 176.300 0.045 0.000 1.131 319 R CA 1.144 57.280 56.100 0.061 0.000 0.960 319 R CB -0.243 30.084 30.300 0.044 0.000 0.856 319 R HN 0.254 nan 8.270 nan 0.000 0.436 320 R N 0.249 120.759 120.500 0.016 0.000 2.148 320 R HA -0.093 4.281 4.340 0.056 0.000 0.227 320 R C 2.173 178.463 176.300 -0.016 0.000 1.103 320 R CA 0.739 56.840 56.100 0.001 0.000 0.983 320 R CB -0.273 30.020 30.300 -0.011 0.000 0.874 320 R HN 0.118 nan 8.270 nan 0.000 0.451 321 L N 0.408 121.621 121.223 -0.017 0.000 2.005 321 L HA -0.094 4.280 4.340 0.056 0.000 0.207 321 L C 1.869 178.599 176.870 -0.234 0.000 1.072 321 L CA 1.869 56.645 54.840 -0.105 0.000 0.744 321 L CB -0.500 41.521 42.059 -0.064 0.000 0.895 321 L HN -0.046 nan 8.230 nan 0.000 0.433 322 S N -0.267 115.372 115.700 -0.103 0.000 2.399 322 S HA -0.154 4.350 4.470 0.056 0.000 0.231 322 S C 1.776 176.333 174.600 -0.072 0.000 1.022 322 S CA 1.142 59.310 58.200 -0.053 0.000 0.983 322 S CB -0.396 62.935 63.200 0.218 0.000 0.803 322 S HN 0.498 nan 8.310 nan 0.000 0.480 323 E N 1.225 121.397 120.200 -0.048 0.000 2.085 323 E HA -0.141 4.243 4.350 0.056 0.000 0.194 323 E C 2.185 178.644 176.600 -0.235 0.000 0.994 323 E CA 0.841 57.164 56.400 -0.129 0.000 0.801 323 E CB -0.269 29.396 29.700 -0.057 0.000 0.743 323 E HN 0.451 nan 8.360 nan 0.000 0.453 324 R N 0.522 120.880 120.500 -0.236 0.000 2.061 324 R HA -0.059 4.315 4.340 0.056 0.000 0.230 324 R C 2.643 178.699 176.300 -0.406 0.000 1.140 324 R CA 1.014 56.953 56.100 -0.268 0.000 0.940 324 R CB -0.279 29.890 30.300 -0.219 0.000 0.839 324 R HN 0.119 nan 8.270 nan 0.000 0.429 325 L N -0.464 120.362 121.223 -0.661 0.000 2.056 325 L HA -0.116 4.257 4.340 0.056 0.000 0.207 325 L C 1.504 177.796 176.870 -0.964 0.000 1.078 325 L CA 1.202 55.417 54.840 -1.041 0.000 0.749 325 L CB -0.184 40.721 42.059 -1.923 0.000 0.901 325 L HN 0.198 nan 8.230 nan 0.000 0.433 326 F N -2.174 117.577 119.950 -0.331 0.000 2.706 326 F HA 0.184 4.746 4.527 0.058 0.000 0.313 326 F C 1.307 176.861 175.800 -0.409 0.000 1.096 326 F CA -0.276 57.549 58.000 -0.292 0.000 1.219 326 F CB -0.160 38.724 39.000 -0.194 0.000 1.051 326 F HN 0.052 nan 8.300 nan 0.000 0.568 327 N N 0.646 119.116 118.700 -0.384 0.000 2.387 327 N HA -0.006 4.768 4.740 0.056 0.000 0.259 327 N C -0.604 174.731 175.510 -0.291 0.000 1.369 327 N CA 0.118 52.857 53.050 -0.518 0.000 0.867 327 N CB 0.029 37.896 38.487 -1.034 0.000 1.341 327 N HN -0.065 nan 8.380 nan 0.000 0.495 328 N N 1.649 120.217 118.700 -0.220 0.000 2.686 328 N HA -0.170 4.603 4.740 0.056 0.000 0.261 328 N C -1.047 174.378 175.510 -0.142 0.000 1.001 328 N CA 1.016 53.971 53.050 -0.158 0.000 0.764 328 N CB -0.774 37.647 38.487 -0.110 0.000 0.898 328 N HN 0.544 nan 8.380 nan 0.000 0.544 329 K N 0.598 120.901 120.400 -0.160 0.000 2.606 329 K HA 0.177 4.531 4.320 0.056 0.000 0.196 329 K C -1.541 174.983 176.600 -0.127 0.000 1.048 329 K CA -1.440 54.776 56.287 -0.118 0.000 1.017 329 K CB 1.556 33.992 32.500 -0.108 0.000 1.413 329 K HN 0.037 nan 8.250 nan 0.000 0.568 330 P HA -0.147 nan 4.420 nan 0.000 0.226 330 P C 0.148 177.287 177.300 -0.268 0.000 1.153 330 P CA 1.101 64.083 63.100 -0.195 0.000 0.777 330 P CB 0.407 32.013 31.700 -0.157 0.000 0.794 331 D N -0.230 120.099 120.400 -0.118 0.000 2.462 331 D HA 0.037 4.711 4.640 0.056 0.000 0.221 331 D C -0.015 176.453 176.300 0.280 0.000 1.173 331 D CA -0.157 53.856 54.000 0.022 0.000 0.831 331 D CB 0.404 41.261 40.800 0.094 0.000 1.001 331 D HN 0.058 nan 8.370 nan 0.000 0.499 332 E N 1.084 121.368 120.200 0.140 0.000 2.344 332 E HA 0.140 4.524 4.350 0.056 0.000 0.270 332 E C -0.569 176.223 176.600 0.320 0.000 1.021 332 E CA 0.353 56.845 56.400 0.153 0.000 0.887 332 E CB 0.250 29.961 29.700 0.018 0.000 0.997 332 E HN 0.412 nan 8.360 nan 0.000 0.429 333 H N 1.470 120.616 119.070 0.125 0.000 2.969 333 H HA 0.383 4.973 4.556 0.056 0.000 0.304 333 H C -1.761 173.577 175.328 0.017 0.000 1.400 333 H CA -1.178 54.938 56.048 0.115 0.000 1.182 333 H CB -0.091 29.747 29.762 0.126 0.000 1.865 333 H HN 0.424 nan 8.280 nan 0.000 0.512 334 L N 1.863 122.990 121.223 -0.160 0.000 2.331 334 L HA 0.301 4.674 4.340 0.056 0.000 0.278 334 L C -0.309 176.398 176.870 -0.271 0.000 1.106 334 L CA 0.020 54.670 54.840 -0.317 0.000 0.824 334 L CB 0.686 42.447 42.059 -0.497 0.000 1.142 334 L HN 0.783 nan 8.230 nan 0.000 0.443 335 D N 3.338 123.574 120.400 -0.274 0.000 2.325 335 D HA 0.036 4.709 4.640 0.056 0.000 0.251 335 D C -0.133 176.115 176.300 -0.087 0.000 1.196 335 D CA 0.302 54.256 54.000 -0.077 0.000 0.866 335 D CB 0.388 41.143 40.800 -0.075 0.000 1.101 335 D HN 0.487 nan 8.370 nan 0.000 0.476 336 Y N 1.756 122.051 120.300 -0.009 0.000 2.470 336 Y HA 0.093 4.677 4.550 0.056 0.000 0.302 336 Y C 1.062 176.949 175.900 -0.020 0.000 1.194 336 Y CA -0.228 57.862 58.100 -0.017 0.000 1.271 336 Y CB -0.090 38.361 38.460 -0.016 0.000 1.092 336 Y HN 0.252 nan 8.280 nan 0.000 0.513 337 S N -1.062 114.688 115.700 0.083 0.000 2.654 337 S HA 0.298 4.801 4.470 0.056 0.000 0.283 337 S C 0.282 174.890 174.600 0.012 0.000 1.180 337 S CA -0.772 57.457 58.200 0.048 0.000 1.021 337 S CB 1.076 64.302 63.200 0.043 0.000 1.018 337 S HN 0.379 nan 8.310 nan 0.000 0.532 338 N N -0.262 118.441 118.700 0.006 0.000 2.754 338 N HA -0.126 4.648 4.740 0.056 0.000 0.248 338 N C -1.065 174.431 175.510 -0.024 0.000 1.093 338 N CA 0.638 53.682 53.050 -0.010 0.000 0.699 338 N CB -1.574 36.907 38.487 -0.009 0.000 1.016 338 N HN 0.766 nan 8.380 nan 0.000 0.552 339 I N 1.792 122.348 120.570 -0.023 0.000 2.352 339 I HA 0.194 4.398 4.170 0.056 0.000 0.290 339 I C -1.522 174.571 176.117 -0.039 0.000 1.036 339 I CA -1.480 59.799 61.300 -0.034 0.000 1.336 339 I CB 1.000 38.987 38.000 -0.022 0.000 1.407 339 I HN -0.107 nan 8.210 nan 0.000 0.497 340 P HA 0.213 nan 4.420 nan 0.000 0.279 340 P C -0.846 176.427 177.300 -0.046 0.000 1.239 340 P CA -0.207 62.870 63.100 -0.039 0.000 0.789 340 P CB 1.170 32.852 31.700 -0.029 0.000 0.933 341 T N 1.360 115.885 114.554 -0.048 0.000 2.886 341 T HA 0.399 4.783 4.350 0.056 0.000 0.292 341 T C -0.551 174.111 174.700 -0.063 0.000 1.012 341 T CA -0.458 61.604 62.100 -0.063 0.000 0.982 341 T CB 1.496 70.326 68.868 -0.063 0.000 1.018 341 T HN 0.121 nan 8.240 nan 0.000 0.451 342 V N 3.084 122.919 119.914 -0.133 0.000 2.540 342 V HA 0.556 4.710 4.120 0.056 0.000 0.302 342 V C -0.496 175.392 176.094 -0.344 0.000 1.035 342 V CA -0.681 61.461 62.300 -0.263 0.000 0.873 342 V CB 2.062 33.652 31.823 -0.388 0.000 0.992 342 V HN 0.742 nan 8.190 nan 0.000 0.428 343 V N 5.174 124.885 119.914 -0.337 0.000 2.398 343 V HA 0.415 4.568 4.120 0.056 0.000 0.286 343 V C -0.323 175.506 176.094 -0.441 0.000 1.026 343 V CA -0.390 61.766 62.300 -0.240 0.000 0.868 343 V CB 1.464 33.219 31.823 -0.114 0.000 0.982 343 V HN 0.744 nan 8.190 nan 0.000 0.443 344 F N 3.364 123.192 119.950 -0.202 0.000 2.733 344 F HA 0.230 4.791 4.527 0.057 0.000 0.344 344 F C 1.439 177.140 175.800 -0.164 0.000 1.179 344 F CA -0.243 57.472 58.000 -0.474 0.000 1.316 344 F CB -0.133 38.357 39.000 -0.850 0.000 1.577 344 F HN 0.575 nan 8.300 nan 0.000 0.591 345 S N -1.388 114.329 115.700 0.028 0.000 2.652 345 S HA 0.342 4.846 4.470 0.056 0.000 0.267 345 S C -0.578 174.176 174.600 0.255 0.000 1.201 345 S CA -0.700 57.605 58.200 0.175 0.000 0.996 345 S CB 0.545 63.773 63.200 0.046 0.000 1.054 345 S HN 0.339 nan 8.310 nan 0.000 0.561 346 H N 1.661 120.808 119.070 0.127 0.000 2.595 346 H HA 0.534 5.123 4.556 0.056 0.000 0.313 346 H C -2.247 173.072 175.328 -0.014 0.000 1.023 346 H CA -1.498 54.594 56.048 0.074 0.000 1.218 346 H CB 0.783 30.587 29.762 0.071 0.000 1.403 346 H HN 0.473 nan 8.280 nan 0.000 0.477 347 P HA 0.242 nan 4.420 nan 0.000 0.278 347 P C -2.753 174.475 177.300 -0.119 0.000 1.266 347 P CA -1.978 61.000 63.100 -0.203 0.000 0.807 347 P CB 1.020 32.532 31.700 -0.312 0.000 1.094 348 P HA 0.237 nan 4.420 nan 0.000 0.270 348 P C -0.347 176.864 177.300 -0.148 0.000 1.223 348 P CA 0.429 63.417 63.100 -0.186 0.000 0.785 348 P CB 0.302 31.851 31.700 -0.253 0.000 0.923 349 I N 0.621 121.084 120.570 -0.178 0.000 2.569 349 I HA 0.627 4.831 4.170 0.056 0.000 0.296 349 I C 0.465 176.541 176.117 -0.069 0.000 1.028 349 I CA -0.342 60.913 61.300 -0.075 0.000 1.082 349 I CB 2.313 40.273 38.000 -0.065 0.000 1.264 349 I HN 0.328 nan 8.210 nan 0.000 0.429 350 G N 2.147 110.964 108.800 0.028 0.000 2.617 350 G HA2 0.639 4.632 3.960 0.056 0.000 0.306 350 G HA3 0.639 4.632 3.960 0.056 0.000 0.306 350 G C -1.354 173.603 174.900 0.095 0.000 1.360 350 G CA -0.411 44.707 45.100 0.030 0.000 0.983 350 G HN 0.469 nan 8.290 nan 0.000 0.496 351 T N -0.256 114.340 114.554 0.070 0.000 3.041 351 T HA 0.603 4.987 4.350 0.056 0.000 0.321 351 T C -1.722 172.960 174.700 -0.030 0.000 1.184 351 T CA -0.433 61.709 62.100 0.069 0.000 1.050 351 T CB 1.787 70.797 68.868 0.237 0.000 1.159 351 T HN 1.198 nan 8.240 nan 0.000 0.469 352 V N 4.362 124.202 119.914 -0.124 0.000 2.932 352 V HA 0.883 5.036 4.120 0.056 0.000 0.307 352 V C 0.340 176.363 176.094 -0.118 0.000 1.147 352 V CA 1.116 63.357 62.300 -0.099 0.000 0.951 352 V CB 1.162 32.937 31.823 -0.081 0.000 1.031 352 V HN 1.825 nan 8.190 nan 0.000 0.426 353 G N 4.637 113.412 108.800 -0.041 0.000 2.615 353 G HA2 -0.119 3.875 3.960 0.056 0.000 0.218 353 G HA3 -0.119 3.875 3.960 0.056 0.000 0.218 353 G C -0.818 174.129 174.900 0.079 0.000 1.339 353 G CA -0.266 44.832 45.100 -0.004 0.000 0.884 353 G HN 1.232 nan 8.290 nan 0.000 0.559 354 L N 1.538 122.829 121.223 0.114 0.000 2.371 354 L HA 0.490 4.864 4.340 0.056 0.000 0.272 354 L C 1.754 178.757 176.870 0.222 0.000 1.124 354 L CA -0.154 54.769 54.840 0.138 0.000 0.816 354 L CB 1.072 43.212 42.059 0.135 0.000 1.129 354 L HN 1.039 nan 8.230 nan 0.000 0.448 355 T N -2.076 112.521 114.554 0.073 0.000 2.802 355 T HA 0.005 4.389 4.350 0.056 0.000 0.305 355 T C 0.965 175.657 174.700 -0.014 0.000 1.053 355 T CA -0.359 61.670 62.100 -0.119 0.000 1.058 355 T CB 1.298 70.083 68.868 -0.138 0.000 0.988 355 T HN 0.789 nan 8.240 nan 0.000 0.539 356 E N 1.125 121.299 120.200 -0.044 0.000 2.051 356 E HA -0.094 4.290 4.350 0.056 0.000 0.192 356 E C -0.774 175.839 176.600 0.021 0.000 0.991 356 E CA 1.072 57.483 56.400 0.018 0.000 0.799 356 E CB -1.206 28.498 29.700 0.008 0.000 0.748 356 E HN 0.571 nan 8.360 nan 0.000 0.449 357 P HA -0.209 nan 4.420 nan 0.000 0.216 357 P C 1.046 178.358 177.300 0.019 0.000 1.157 357 P CA 1.816 64.922 63.100 0.010 0.000 0.880 357 P CB -0.068 31.633 31.700 0.002 0.000 0.791 358 Q N -0.960 118.851 119.800 0.019 0.000 2.050 358 Q HA -0.137 4.236 4.340 0.056 0.000 0.202 358 Q C 2.295 178.331 176.000 0.060 0.000 0.980 358 Q CA 1.707 57.525 55.803 0.025 0.000 0.840 358 Q CB -0.780 27.973 28.738 0.024 0.000 0.898 358 Q HN 0.180 nan 8.270 nan 0.000 0.424 359 A N 1.253 124.142 122.820 0.115 0.000 1.902 359 A HA -0.211 4.142 4.320 0.056 0.000 0.217 359 A C 2.013 179.726 177.584 0.214 0.000 1.181 359 A CA 1.423 53.601 52.037 0.235 0.000 0.623 359 A CB -0.406 18.705 19.000 0.186 0.000 0.818 359 A HN 0.208 nan 8.150 nan 0.000 0.443 360 R N -0.420 120.146 120.500 0.111 0.000 2.073 360 R HA -0.128 4.246 4.340 0.056 0.000 0.234 360 R C 2.189 178.521 176.300 0.054 0.000 1.134 360 R CA 1.614 57.763 56.100 0.081 0.000 0.952 360 R CB -0.362 29.964 30.300 0.044 0.000 0.850 360 R HN 0.687 nan 8.270 nan 0.000 0.433 361 E N 0.530 120.744 120.200 0.024 0.000 2.058 361 E HA -0.272 4.112 4.350 0.056 0.000 0.194 361 E C 2.092 178.663 176.600 -0.048 0.000 0.997 361 E CA 1.251 57.645 56.400 -0.009 0.000 0.801 361 E CB -0.042 29.648 29.700 -0.018 0.000 0.746 361 E HN 0.337 nan 8.360 nan 0.000 0.450 362 Q N -0.709 119.034 119.800 -0.094 0.000 2.230 362 Q HA -0.130 4.243 4.340 0.056 0.000 0.202 362 Q C 0.809 176.570 176.000 -0.399 0.000 0.963 362 Q CA 1.183 56.812 55.803 -0.290 0.000 0.866 362 Q CB 0.269 28.744 28.738 -0.438 0.000 0.931 362 Q HN 0.357 nan 8.270 nan 0.000 0.452 363 Y N -1.621 118.678 120.300 -0.000 0.000 2.432 363 Y HA 0.369 4.952 4.550 0.056 0.000 0.252 363 Y C 0.528 176.427 175.900 -0.002 0.000 1.097 363 Y CA 0.229 58.329 58.100 -0.000 0.000 1.250 363 Y CB 1.546 40.006 38.460 0.001 0.000 1.245 363 Y HN 0.107 nan 8.280 nan 0.000 0.522 364 G N 0.902 109.777 108.800 0.124 0.000 2.721 364 G HA2 -0.239 3.755 3.960 0.056 0.000 0.686 364 G HA3 -0.239 3.755 3.960 0.056 0.000 0.686 364 G C -0.346 174.597 174.900 0.071 0.000 1.236 364 G CA -0.238 44.905 45.100 0.073 0.000 0.786 364 G HN 0.202 nan 8.290 nan 0.000 0.616 365 D N 0.572 120.997 120.400 0.041 0.000 2.228 365 D HA -0.029 4.645 4.640 0.056 0.000 0.203 365 D C 1.920 178.231 176.300 0.018 0.000 0.988 365 D CA 1.616 55.632 54.000 0.026 0.000 0.864 365 D CB 0.066 40.874 40.800 0.013 0.000 0.928 365 D HN 0.508 nan 8.370 nan 0.000 0.469 366 D N -0.155 120.259 120.400 0.022 0.000 2.178 366 D HA -0.101 4.573 4.640 0.056 0.000 0.201 366 D C 1.884 178.191 176.300 0.011 0.000 0.980 366 D CA 0.733 54.742 54.000 0.014 0.000 0.842 366 D CB -0.037 40.774 40.800 0.018 0.000 0.948 366 D HN 0.244 nan 8.370 nan 0.000 0.472 367 Q N -0.146 119.669 119.800 0.025 0.000 2.376 367 Q HA 0.088 4.462 4.340 0.056 0.000 0.206 367 Q C 0.202 176.186 176.000 -0.027 0.000 0.921 367 Q CA 0.186 55.993 55.803 0.008 0.000 0.911 367 Q CB 0.931 29.697 28.738 0.046 0.000 1.032 367 Q HN 0.148 nan 8.270 nan 0.000 0.510 368 V N 2.485 122.393 119.914 -0.010 0.000 2.461 368 V HA 0.183 4.337 4.120 0.056 0.000 0.275 368 V C -0.016 176.054 176.094 -0.040 0.000 1.047 368 V CA -0.436 61.850 62.300 -0.024 0.000 0.955 368 V CB 1.251 33.084 31.823 0.016 0.000 0.988 368 V HN -0.022 nan 8.190 nan 0.000 0.471 369 K N 4.553 124.921 120.400 -0.052 0.000 2.376 369 K HA 0.650 5.003 4.320 0.056 0.000 0.257 369 K C -1.398 175.130 176.600 -0.120 0.000 0.939 369 K CA -0.442 55.779 56.287 -0.110 0.000 0.809 369 K CB 1.863 34.308 32.500 -0.092 0.000 1.121 369 K HN 0.377 nan 8.250 nan 0.000 0.425 370 V N 5.575 125.376 119.914 -0.188 0.000 2.459 370 V HA 0.456 4.610 4.120 0.056 0.000 0.295 370 V C -1.058 174.880 176.094 -0.261 0.000 1.029 370 V CA -0.715 61.524 62.300 -0.101 0.000 0.874 370 V CB 1.062 32.863 31.823 -0.036 0.000 0.985 370 V HN 0.659 nan 8.190 nan 0.000 0.438 371 Y N 3.459 123.773 120.300 0.024 0.000 2.360 371 Y HA 0.673 5.257 4.550 0.056 0.000 0.337 371 Y C 0.305 176.234 175.900 0.048 0.000 1.039 371 Y CA -0.622 57.495 58.100 0.030 0.000 1.109 371 Y CB 1.714 40.190 38.460 0.027 0.000 1.201 371 Y HN 0.477 nan 8.280 nan 0.000 0.458 372 K N 1.112 121.614 120.400 0.170 0.000 2.477 372 K HA 0.717 5.071 4.320 0.056 0.000 0.255 372 K C -1.244 175.420 176.600 0.106 0.000 0.952 372 K CA -0.968 55.390 56.287 0.118 0.000 0.826 372 K CB 2.476 35.022 32.500 0.076 0.000 1.331 372 K HN 0.522 nan 8.250 nan 0.000 0.437 373 S N 0.561 116.318 115.700 0.095 0.000 2.540 373 S HA 0.562 5.065 4.470 0.056 0.000 0.275 373 S C -1.778 172.925 174.600 0.170 0.000 1.123 373 S CA -0.549 57.730 58.200 0.133 0.000 0.907 373 S CB 1.627 64.890 63.200 0.105 0.000 1.081 373 S HN 0.457 nan 8.310 nan 0.000 0.476 374 S N 3.582 119.405 115.700 0.204 0.000 2.614 374 S HA 0.888 5.392 4.470 0.056 0.000 0.288 374 S C -1.246 173.504 174.600 0.250 0.000 1.137 374 S CA -0.634 57.641 58.200 0.124 0.000 0.992 374 S CB 0.289 63.526 63.200 0.062 0.000 1.026 374 S HN 0.828 nan 8.310 nan 0.000 0.486 375 F N 0.103 120.067 119.950 0.023 0.000 2.745 375 F HA 0.707 5.267 4.527 0.056 0.000 0.316 375 F C -0.596 175.235 175.800 0.051 0.000 1.155 375 F CA -1.014 57.005 58.000 0.032 0.000 0.937 375 F CB 0.794 39.810 39.000 0.027 0.000 1.361 375 F HN 0.282 nan 8.300 nan 0.000 0.472 376 T N 1.670 116.350 114.554 0.209 0.000 2.837 376 T HA 0.644 5.027 4.350 0.056 0.000 0.285 376 T C 0.047 174.857 174.700 0.182 0.000 0.984 376 T CA -0.137 62.027 62.100 0.106 0.000 1.049 376 T CB 1.209 70.142 68.868 0.110 0.000 0.947 376 T HN 0.916 nan 8.240 nan 0.000 0.472 377 A N 4.207 127.097 122.820 0.116 0.000 2.545 377 A HA 0.141 4.494 4.320 0.056 0.000 0.253 377 A C 1.691 179.378 177.584 0.171 0.000 1.074 377 A CA -0.161 51.995 52.037 0.198 0.000 0.760 377 A CB -0.389 18.785 19.000 0.291 0.000 1.005 377 A HN 1.107 nan 8.150 nan 0.000 0.506 378 M N 3.445 123.156 119.600 0.185 0.000 2.143 378 M HA -0.231 4.283 4.480 0.056 0.000 0.258 378 M C 1.660 178.017 176.300 0.095 0.000 1.071 378 M CA 2.355 57.727 55.300 0.118 0.000 1.088 378 M CB -0.330 32.328 32.600 0.098 0.000 1.360 378 M HN 0.965 nan 8.290 nan 0.000 0.404 379 Y N 0.829 121.062 120.300 -0.112 0.000 2.207 379 Y HA -0.245 4.340 4.550 0.057 0.000 0.287 379 Y C 2.475 178.288 175.900 -0.145 0.000 1.156 379 Y CA 2.166 60.146 58.100 -0.201 0.000 1.182 379 Y CB -0.722 37.387 38.460 -0.585 0.000 0.979 379 Y HN 0.496 nan 8.280 nan 0.000 0.521 380 T N -2.936 111.494 114.554 -0.207 0.000 3.044 380 T HA 0.305 4.688 4.350 0.056 0.000 0.250 380 T C 1.914 176.608 174.700 -0.011 0.000 1.081 380 T CA 0.379 62.394 62.100 -0.141 0.000 1.040 380 T CB -0.428 68.481 68.868 0.068 0.000 0.962 380 T HN 0.272 nan 8.240 nan 0.000 0.506 381 A N 1.921 124.739 122.820 -0.003 0.000 2.015 381 A HA 0.158 4.511 4.320 0.056 0.000 0.219 381 A C 2.276 179.833 177.584 -0.044 0.000 1.163 381 A CA 1.397 53.438 52.037 0.007 0.000 0.646 381 A CB -0.826 18.194 19.000 0.032 0.000 0.806 381 A HN 0.906 nan 8.150 nan 0.000 0.448 382 V N -1.625 118.221 119.914 -0.115 0.000 3.620 382 V HA 0.222 4.375 4.120 0.056 0.000 0.286 382 V C 0.624 176.601 176.094 -0.195 0.000 1.288 382 V CA 0.744 62.928 62.300 -0.194 0.000 1.178 382 V CB -1.768 29.849 31.823 -0.343 0.000 0.986 382 V HN 0.581 nan 8.190 nan 0.000 0.431 383 T N -3.437 111.064 114.554 -0.088 0.000 2.910 383 T HA 0.431 4.815 4.350 0.056 0.000 0.287 383 T C 0.798 175.485 174.700 -0.022 0.000 1.050 383 T CA 0.353 62.443 62.100 -0.017 0.000 1.011 383 T CB 1.476 70.442 68.868 0.163 0.000 1.195 383 T HN 0.420 nan 8.240 nan 0.000 0.540 384 T N -1.631 112.880 114.554 -0.071 0.000 3.252 384 T HA 0.129 4.512 4.350 0.056 0.000 0.250 384 T C 0.271 174.737 174.700 -0.390 0.000 1.123 384 T CA 0.107 62.079 62.100 -0.212 0.000 1.006 384 T CB -0.630 68.083 68.868 -0.258 0.000 0.992 384 T HN 0.743 nan 8.240 nan 0.000 0.547 385 H N 1.526 120.625 119.070 0.049 0.000 2.429 385 H HA 0.369 4.958 4.556 0.057 0.000 0.237 385 H C 0.108 175.538 175.328 0.169 0.000 1.378 385 H CA -0.609 55.484 56.048 0.075 0.000 1.170 385 H CB 0.309 30.070 29.762 -0.002 0.000 1.671 385 H HN 0.310 nan 8.280 nan 0.000 0.541 386 R N 1.208 121.801 120.500 0.154 0.000 2.623 386 R HA 0.107 4.481 4.340 0.056 0.000 0.271 386 R C 0.269 176.675 176.300 0.177 0.000 1.043 386 R CA 0.453 56.643 56.100 0.149 0.000 1.083 386 R CB 0.990 31.336 30.300 0.076 0.000 0.974 386 R HN 0.411 nan 8.270 nan 0.000 0.436 387 Q N 3.509 123.424 119.800 0.192 0.000 2.347 387 Q HA 0.377 4.750 4.340 0.056 0.000 0.271 387 Q C -2.410 173.650 176.000 0.099 0.000 1.064 387 Q CA -2.309 53.603 55.803 0.182 0.000 0.800 387 Q CB 2.363 31.288 28.738 0.310 0.000 1.304 387 Q HN 0.325 nan 8.270 nan 0.000 0.438 388 P HA 0.072 nan 4.420 nan 0.000 0.272 388 P C -0.869 176.347 177.300 -0.141 0.000 1.223 388 P CA -0.220 62.848 63.100 -0.055 0.000 0.784 388 P CB 0.796 32.472 31.700 -0.040 0.000 0.923 389 C N 2.948 122.030 119.300 -0.364 0.000 2.396 389 C HA 0.496 4.990 4.460 0.056 0.000 0.321 389 C C 0.286 174.978 174.990 -0.498 0.000 1.233 389 C CA -0.430 58.270 59.018 -0.530 0.000 1.440 389 C CB 0.942 28.025 27.740 -1.094 0.000 2.110 389 C HN 0.556 nan 8.230 nan 0.000 0.473 390 R N 3.396 123.759 120.500 -0.228 0.000 2.561 390 R HA 0.787 5.161 4.340 0.056 0.000 0.297 390 R C -1.124 175.159 176.300 -0.028 0.000 0.969 390 R CA -0.483 55.558 56.100 -0.097 0.000 0.879 390 R CB 1.882 32.162 30.300 -0.034 0.000 1.178 390 R HN 0.644 nan 8.270 nan 0.000 0.445 391 M N 1.879 121.478 119.600 -0.002 0.000 2.518 391 M HA 0.469 4.983 4.480 0.056 0.000 0.300 391 M C -0.900 175.455 176.300 0.092 0.000 1.175 391 M CA -0.745 54.546 55.300 -0.016 0.000 0.890 391 M CB 3.040 35.392 32.600 -0.413 0.000 1.710 391 M HN 0.335 nan 8.290 nan 0.000 0.453 392 K N 2.755 123.307 120.400 0.252 0.000 2.501 392 K HA 0.691 5.045 4.320 0.056 0.000 0.252 392 K C -2.225 174.577 176.600 0.336 0.000 0.934 392 K CA -0.551 55.897 56.287 0.267 0.000 0.797 392 K CB 2.153 34.799 32.500 0.243 0.000 1.270 392 K HN 0.753 nan 8.250 nan 0.000 0.431 393 L N 3.960 125.346 121.223 0.271 0.000 2.341 393 L HA 0.518 4.892 4.340 0.056 0.000 0.278 393 L C -0.864 176.100 176.870 0.157 0.000 1.005 393 L CA -1.267 53.668 54.840 0.159 0.000 0.818 393 L CB 2.080 44.191 42.059 0.086 0.000 1.259 393 L HN 0.357 nan 8.230 nan 0.000 0.418 394 V N 2.178 122.143 119.914 0.084 0.000 2.357 394 V HA 0.387 4.541 4.120 0.056 0.000 0.284 394 V C -0.272 175.822 176.094 -0.000 0.000 1.018 394 V CA -0.491 61.853 62.300 0.074 0.000 0.841 394 V CB 1.478 33.370 31.823 0.116 0.000 0.991 394 V HN 0.812 nan 8.190 nan 0.000 0.437 395 C N 4.720 124.022 119.300 0.002 0.000 2.493 395 C HA 0.874 5.367 4.460 0.056 0.000 0.326 395 C C 0.114 175.045 174.990 -0.098 0.000 1.200 395 C CA -0.766 58.225 59.018 -0.046 0.000 1.739 395 C CB 1.479 29.241 27.740 0.038 0.000 2.300 395 C HN 0.811 nan 8.230 nan 0.000 0.500 396 V N 0.520 120.327 119.914 -0.179 0.000 2.823 396 V HA 1.052 5.206 4.120 0.056 0.000 0.312 396 V C 0.098 176.087 176.094 -0.175 0.000 1.072 396 V CA 0.541 62.689 62.300 -0.253 0.000 0.937 396 V CB 0.816 32.264 31.823 -0.624 0.000 1.013 396 V HN 2.008 nan 8.190 nan 0.000 0.430 397 G N 3.383 112.110 108.800 -0.122 0.000 2.828 397 G HA2 -0.084 3.910 3.960 0.056 0.000 0.463 397 G HA3 -0.084 3.910 3.960 0.056 0.000 0.463 397 G C 0.600 175.477 174.900 -0.039 0.000 1.394 397 G CA 0.354 45.412 45.100 -0.069 0.000 0.862 397 G HN 2.255 nan 8.290 nan 0.000 0.540 398 S N -0.959 114.728 115.700 -0.023 0.000 2.428 398 S HA -0.011 4.493 4.470 0.056 0.000 0.230 398 S C 1.605 176.200 174.600 -0.008 0.000 1.014 398 S CA 1.825 60.020 58.200 -0.009 0.000 0.957 398 S CB -0.025 63.172 63.200 -0.004 0.000 0.784 398 S HN 0.732 nan 8.310 nan 0.000 0.499 399 E N 1.162 121.350 120.200 -0.019 0.000 2.427 399 E HA 0.045 4.429 4.350 0.056 0.000 0.196 399 E C -0.406 176.176 176.600 -0.031 0.000 1.028 399 E CA 0.045 56.432 56.400 -0.021 0.000 0.864 399 E CB -0.226 29.459 29.700 -0.024 0.000 0.813 399 E HN 0.555 nan 8.360 nan 0.000 0.514 400 E N 1.469 121.649 120.200 -0.034 0.000 2.222 400 E HA -0.237 4.147 4.350 0.056 0.000 0.189 400 E C -0.368 176.183 176.600 -0.082 0.000 1.415 400 E CA 0.281 56.658 56.400 -0.038 0.000 0.689 400 E CB -0.875 28.831 29.700 0.012 0.000 1.107 400 E HN 0.162 nan 8.360 nan 0.000 0.350 401 K N 1.540 121.880 120.400 -0.100 0.000 2.368 401 K HA 0.189 4.543 4.320 0.056 0.000 0.282 401 K C 0.258 176.771 176.600 -0.145 0.000 1.035 401 K CA -0.251 55.968 56.287 -0.113 0.000 0.973 401 K CB 0.520 32.958 32.500 -0.103 0.000 0.957 401 K HN 0.222 nan 8.250 nan 0.000 0.474 402 I N 5.265 125.732 120.570 -0.172 0.000 2.471 402 I HA -0.060 4.144 4.170 0.056 0.000 0.286 402 I C 1.200 177.235 176.117 -0.137 0.000 1.079 402 I CA -0.146 61.031 61.300 -0.205 0.000 1.398 402 I CB 0.986 38.766 38.000 -0.367 0.000 1.403 402 I HN 0.503 nan 8.210 nan 0.000 0.530 403 V N 2.361 122.210 119.914 -0.109 0.000 3.432 403 V HA 0.577 4.731 4.120 0.056 0.000 0.298 403 V C 0.462 176.538 176.094 -0.030 0.000 1.464 403 V CA 0.099 62.368 62.300 -0.052 0.000 1.046 403 V CB 0.321 32.125 31.823 -0.032 0.000 0.887 403 V HN 0.775 nan 8.190 nan 0.000 0.441 404 G N 0.413 109.170 108.800 -0.072 0.000 2.766 404 G HA2 0.708 4.702 3.960 0.056 0.000 0.297 404 G HA3 0.708 4.702 3.960 0.056 0.000 0.297 404 G C -1.650 173.046 174.900 -0.340 0.000 1.431 404 G CA -0.584 44.440 45.100 -0.126 0.000 1.042 404 G HN 0.188 nan 8.290 nan 0.000 0.542 405 I N 2.577 122.761 120.570 -0.644 0.000 2.499 405 I HA 0.467 4.671 4.170 0.056 0.000 0.288 405 I C -0.912 174.803 176.117 -0.669 0.000 1.048 405 I CA -0.828 60.151 61.300 -0.535 0.000 1.062 405 I CB 2.277 39.974 38.000 -0.504 0.000 1.238 405 I HN 0.416 nan 8.210 nan 0.000 0.426 406 H N 3.983 123.132 119.070 0.131 0.000 2.894 406 H HA 0.754 5.344 4.556 0.056 0.000 0.367 406 H C -0.487 174.991 175.328 0.250 0.000 1.144 406 H CA -0.927 55.214 56.048 0.154 0.000 1.180 406 H CB 2.608 32.443 29.762 0.122 0.000 1.758 406 H HN 0.789 nan 8.280 nan 0.000 0.541 407 G N 1.141 110.121 108.800 0.299 0.000 2.720 407 G HA2 0.497 4.490 3.960 0.056 0.000 0.295 407 G HA3 0.497 4.490 3.960 0.056 0.000 0.295 407 G C -1.723 173.254 174.900 0.128 0.000 1.437 407 G CA -0.596 44.641 45.100 0.228 0.000 0.886 407 G HN 0.565 nan 8.290 nan 0.000 0.509 408 I N 0.812 121.415 120.570 0.054 0.000 2.569 408 I HA 0.818 5.022 4.170 0.056 0.000 0.290 408 I C -0.073 176.017 176.117 -0.044 0.000 1.088 408 I CA -0.060 61.241 61.300 0.000 0.000 1.047 408 I CB 1.949 39.944 38.000 -0.008 0.000 1.237 408 I HN 1.368 nan 8.210 nan 0.000 0.421 409 G N 4.954 113.718 108.800 -0.060 0.000 2.350 409 G HA2 0.142 4.136 3.960 0.056 0.000 0.305 409 G HA3 0.142 4.136 3.960 0.056 0.000 0.305 409 G C -1.251 173.634 174.900 -0.025 0.000 1.479 409 G CA -1.056 44.006 45.100 -0.064 0.000 0.949 409 G HN 0.474 nan 8.290 nan 0.000 0.651 410 F N 1.190 121.174 119.950 0.056 0.000 2.623 410 F HA 0.312 4.872 4.527 0.056 0.000 0.386 410 F C 1.833 177.691 175.800 0.096 0.000 1.068 410 F CA 2.625 60.675 58.000 0.084 0.000 1.265 410 F CB 0.967 40.008 39.000 0.069 0.000 1.026 410 F HN 1.711 nan 8.300 nan 0.000 0.568 411 G N 2.748 111.717 108.800 0.282 0.000 2.213 411 G HA2 -0.279 3.715 3.960 0.056 0.000 0.226 411 G HA3 -0.279 3.715 3.960 0.056 0.000 0.226 411 G C 1.061 176.066 174.900 0.176 0.000 0.992 411 G CA 0.120 45.356 45.100 0.226 0.000 0.632 411 G HN 0.442 nan 8.290 nan 0.000 0.511 412 M N 1.993 121.668 119.600 0.125 0.000 2.213 412 M HA 0.017 4.531 4.480 0.056 0.000 0.263 412 M C 2.354 178.668 176.300 0.024 0.000 1.062 412 M CA 2.086 57.444 55.300 0.097 0.000 1.105 412 M CB -1.059 31.566 32.600 0.042 0.000 1.385 412 M HN 0.613 nan 8.290 nan 0.000 0.417 413 D N -0.140 120.232 120.400 -0.047 0.000 2.117 413 D HA -0.200 4.474 4.640 0.056 0.000 0.197 413 D C 1.405 177.715 176.300 0.017 0.000 0.987 413 D CA 1.226 55.149 54.000 -0.129 0.000 0.829 413 D CB -0.471 40.235 40.800 -0.157 0.000 0.961 413 D HN 0.299 nan 8.370 nan 0.000 0.460 414 E N 0.134 120.385 120.200 0.085 0.000 2.340 414 E HA 0.051 4.434 4.350 0.056 0.000 0.194 414 E C 2.299 178.944 176.600 0.075 0.000 0.996 414 E CA 0.177 56.628 56.400 0.085 0.000 0.869 414 E CB -0.069 29.691 29.700 0.100 0.000 0.835 414 E HN 0.592 nan 8.360 nan 0.000 0.493 415 M N -0.636 119.038 119.600 0.124 0.000 2.419 415 M HA 0.042 4.555 4.480 0.056 0.000 0.264 415 M C 1.919 178.326 176.300 0.178 0.000 1.082 415 M CA 0.989 56.386 55.300 0.162 0.000 1.119 415 M CB -0.127 32.674 32.600 0.335 0.000 1.398 415 M HN 0.006 nan 8.290 nan 0.000 0.453 416 L N 1.137 122.455 121.223 0.158 0.000 2.141 416 L HA -0.104 4.269 4.340 0.056 0.000 0.209 416 L C 2.606 179.522 176.870 0.078 0.000 1.094 416 L CA 1.791 56.728 54.840 0.162 0.000 0.763 416 L CB -0.718 41.386 42.059 0.076 0.000 0.908 416 L HN 0.462 nan 8.230 nan 0.000 0.437 417 Q N -0.369 119.437 119.800 0.011 0.000 2.061 417 Q HA -0.152 4.222 4.340 0.056 0.000 0.204 417 Q C 2.125 178.085 176.000 -0.065 0.000 0.984 417 Q CA 2.203 57.992 55.803 -0.022 0.000 0.846 417 Q CB -0.876 27.847 28.738 -0.026 0.000 0.902 417 Q HN 0.500 nan 8.270 nan 0.000 0.421 418 G N -1.217 107.489 108.800 -0.157 0.000 2.432 418 G HA2 -0.216 3.778 3.960 0.056 0.000 0.219 418 G HA3 -0.216 3.778 3.960 0.056 0.000 0.219 418 G C 0.949 175.698 174.900 -0.252 0.000 1.135 418 G CA 0.683 45.631 45.100 -0.253 0.000 0.767 418 G HN 0.372 nan 8.290 nan 0.000 0.550 419 F N 1.607 121.485 119.950 -0.120 0.000 2.325 419 F HA 0.180 4.740 4.527 0.056 0.000 0.299 419 F C 2.883 178.646 175.800 -0.061 0.000 1.090 419 F CA 0.403 58.324 58.000 -0.131 0.000 1.392 419 F CB -0.344 38.539 39.000 -0.195 0.000 1.053 419 F HN 0.233 nan 8.300 nan 0.000 0.521 420 A N -0.362 122.517 122.820 0.098 0.000 1.969 420 A HA -0.065 4.288 4.320 0.056 0.000 0.218 420 A C 2.358 179.955 177.584 0.021 0.000 1.169 420 A CA 1.511 53.572 52.037 0.039 0.000 0.635 420 A CB -1.067 17.938 19.000 0.007 0.000 0.810 420 A HN 0.164 nan 8.150 nan 0.000 0.445 421 V N -0.166 119.748 119.914 -0.001 0.000 2.307 421 V HA -0.228 3.926 4.120 0.056 0.000 0.245 421 V C 3.053 179.156 176.094 0.014 0.000 1.045 421 V CA 1.878 64.170 62.300 -0.013 0.000 1.024 421 V CB -1.158 30.639 31.823 -0.043 0.000 0.651 421 V HN 0.596 nan 8.190 nan 0.000 0.449 422 A N -0.246 122.597 122.820 0.038 0.000 1.902 422 A HA -0.201 4.152 4.320 0.056 0.000 0.217 422 A C 2.172 179.838 177.584 0.137 0.000 1.181 422 A CA 2.093 54.192 52.037 0.102 0.000 0.623 422 A CB -0.578 18.516 19.000 0.156 0.000 0.818 422 A HN 0.457 nan 8.150 nan 0.000 0.443 423 L N -0.444 120.857 121.223 0.130 0.000 2.046 423 L HA -0.123 4.251 4.340 0.056 0.000 0.208 423 L C 2.279 179.169 176.870 0.033 0.000 1.077 423 L CA 2.604 57.484 54.840 0.068 0.000 0.747 423 L CB -0.426 41.651 42.059 0.029 0.000 0.896 423 L HN 0.303 nan 8.230 nan 0.000 0.432 424 K N -0.500 119.914 120.400 0.023 0.000 2.057 424 K HA -0.128 4.226 4.320 0.056 0.000 0.207 424 K C 1.952 178.558 176.600 0.011 0.000 1.049 424 K CA 1.892 58.184 56.287 0.007 0.000 0.931 424 K CB -0.285 32.212 32.500 -0.005 0.000 0.714 424 K HN 0.357 nan 8.250 nan 0.000 0.440 425 M N -1.035 118.577 119.600 0.019 0.000 2.549 425 M HA 0.040 4.554 4.480 0.056 0.000 0.260 425 M C 0.737 177.051 176.300 0.025 0.000 1.076 425 M CA 1.152 56.464 55.300 0.020 0.000 1.090 425 M CB 0.040 32.654 32.600 0.023 0.000 1.418 425 M HN 0.419 nan 8.290 nan 0.000 0.486 426 G N 0.928 109.744 108.800 0.027 0.000 2.164 426 G HA2 -0.106 3.888 3.960 0.056 0.000 0.212 426 G HA3 -0.106 3.888 3.960 0.056 0.000 0.212 426 G C 0.064 174.977 174.900 0.023 0.000 1.031 426 G CA -0.161 44.949 45.100 0.016 0.000 0.730 426 G HN 0.726 nan 8.290 nan 0.000 0.501 427 A N 0.263 123.116 122.820 0.056 0.000 2.531 427 A HA 0.626 4.979 4.320 0.056 0.000 0.236 427 A C 1.129 178.702 177.584 -0.018 0.000 1.062 427 A CA 1.500 53.593 52.037 0.094 0.000 0.760 427 A CB 0.183 19.357 19.000 0.291 0.000 0.995 427 A HN 1.977 nan 8.150 nan 0.000 0.501 428 T N -0.445 114.099 114.554 -0.016 0.000 2.948 428 T HA 0.452 4.836 4.350 0.056 0.000 0.285 428 T C 0.932 175.545 174.700 -0.145 0.000 1.019 428 T CA -0.271 61.778 62.100 -0.086 0.000 1.013 428 T CB 1.317 70.161 68.868 -0.040 0.000 1.117 428 T HN 0.617 nan 8.240 nan 0.000 0.533 429 K N 0.510 120.793 120.400 -0.195 0.000 2.103 429 K HA -0.100 4.254 4.320 0.056 0.000 0.207 429 K C 2.219 178.776 176.600 -0.072 0.000 1.048 429 K CA 1.454 57.599 56.287 -0.238 0.000 0.930 429 K CB -0.192 32.157 32.500 -0.252 0.000 0.716 429 K HN 0.639 nan 8.250 nan 0.000 0.444 430 K N 0.337 120.721 120.400 -0.027 0.000 2.103 430 K HA -0.176 4.177 4.320 0.056 0.000 0.207 430 K C 1.426 178.071 176.600 0.074 0.000 1.048 430 K CA 1.887 58.185 56.287 0.018 0.000 0.930 430 K CB -0.000 32.507 32.500 0.012 0.000 0.716 430 K HN 0.265 nan 8.250 nan 0.000 0.444 431 D N -0.214 120.255 120.400 0.115 0.000 2.144 431 D HA -0.161 4.513 4.640 0.056 0.000 0.199 431 D C 1.768 178.233 176.300 0.275 0.000 0.984 431 D CA 1.105 55.212 54.000 0.179 0.000 0.834 431 D CB -0.105 40.822 40.800 0.211 0.000 0.955 431 D HN 0.142 nan 8.370 nan 0.000 0.465 432 F N 1.658 121.612 119.950 0.007 0.000 2.128 432 F HA -0.075 4.486 4.527 0.056 0.000 0.295 432 F C 2.158 177.973 175.800 0.024 0.000 1.100 432 F CA 0.659 58.681 58.000 0.038 0.000 1.260 432 F CB -0.607 38.407 39.000 0.023 0.000 1.009 432 F HN -0.143 nan 8.300 nan 0.000 0.476 433 D N -0.477 120.037 120.400 0.190 0.000 2.219 433 D HA -0.140 4.533 4.640 0.056 0.000 0.205 433 D C 1.451 177.788 176.300 0.060 0.000 0.970 433 D CA 0.919 54.971 54.000 0.087 0.000 0.851 433 D CB -0.564 40.256 40.800 0.034 0.000 0.943 433 D HN 0.240 nan 8.370 nan 0.000 0.488 434 N N -0.683 118.055 118.700 0.064 0.000 2.461 434 N HA 0.003 4.777 4.740 0.056 0.000 0.188 434 N C -0.498 175.027 175.510 0.026 0.000 1.134 434 N CA 0.349 53.422 53.050 0.038 0.000 0.878 434 N CB 0.448 38.956 38.487 0.035 0.000 0.972 434 N HN -0.062 nan 8.380 nan 0.000 0.456 435 T N -0.092 114.478 114.554 0.028 0.000 2.875 435 T HA 0.331 4.714 4.350 0.056 0.000 0.284 435 T C 0.126 174.831 174.700 0.007 0.000 0.995 435 T CA -0.591 61.510 62.100 0.001 0.000 1.060 435 T CB 2.066 70.915 68.868 -0.031 0.000 0.967 435 T HN -0.297 nan 8.240 nan 0.000 0.476 436 V N 2.822 122.736 119.914 -0.001 0.000 2.614 436 V HA 0.451 4.605 4.120 0.056 0.000 0.291 436 V C 0.941 177.041 176.094 0.010 0.000 1.049 436 V CA -0.732 61.570 62.300 0.004 0.000 1.038 436 V CB 0.734 32.556 31.823 -0.002 0.000 0.980 436 V HN 1.127 nan 8.190 nan 0.000 0.481 437 A N 6.005 128.838 122.820 0.021 0.000 2.429 437 A HA 0.539 4.893 4.320 0.056 0.000 0.242 437 A C -0.188 177.423 177.584 0.045 0.000 1.088 437 A CA -0.098 51.962 52.037 0.039 0.000 0.784 437 A CB 0.032 19.055 19.000 0.037 0.000 1.038 437 A HN 0.738 nan 8.150 nan 0.000 0.501 438 I N 0.697 121.305 120.570 0.063 0.000 2.362 438 I HA 0.332 4.535 4.170 0.056 0.000 0.289 438 I C -0.400 175.786 176.117 0.115 0.000 0.994 438 I CA -0.194 61.145 61.300 0.066 0.000 1.158 438 I CB 1.477 39.499 38.000 0.036 0.000 1.315 438 I HN 0.811 nan 8.210 nan 0.000 0.451 439 H N 6.994 126.064 119.070 0.001 0.000 2.637 439 H HA 0.607 5.197 4.556 0.056 0.000 0.363 439 H C -2.523 172.808 175.328 0.004 0.000 1.131 439 H CA -1.687 54.361 56.048 -0.001 0.000 1.183 439 H CB 1.865 31.621 29.762 -0.009 0.000 1.637 439 H HN 0.325 nan 8.280 nan 0.000 0.531 440 P HA 0.290 nan 4.420 nan 0.000 0.297 440 P C -1.249 175.952 177.300 -0.165 0.000 1.342 440 P CA -0.606 62.164 63.100 -0.550 0.000 0.801 440 P CB 1.169 32.484 31.700 -0.641 0.000 0.920 441 T N -1.908 112.613 114.554 -0.056 0.000 2.864 441 T HA 0.643 5.027 4.350 0.056 0.000 0.299 441 T C 0.840 175.581 174.700 0.067 0.000 1.166 441 T CA -0.314 61.803 62.100 0.027 0.000 1.007 441 T CB 1.640 70.543 68.868 0.059 0.000 1.219 441 T HN 0.117 nan 8.240 nan 0.000 0.506 442 A N 0.783 123.696 122.820 0.155 0.000 1.930 442 A HA 0.359 4.713 4.320 0.056 0.000 0.217 442 A C 2.488 180.201 177.584 0.214 0.000 1.175 442 A CA 1.626 53.817 52.037 0.257 0.000 0.627 442 A CB -1.385 17.827 19.000 0.353 0.000 0.815 442 A HN 1.360 nan 8.150 nan 0.000 0.443 443 A N 0.926 123.890 122.820 0.240 0.000 2.015 443 A HA -0.143 4.211 4.320 0.056 0.000 0.219 443 A C 1.866 179.646 177.584 0.326 0.000 1.163 443 A CA 1.525 53.782 52.037 0.366 0.000 0.646 443 A CB -0.633 18.585 19.000 0.363 0.000 0.806 443 A HN 0.800 nan 8.150 nan 0.000 0.448 444 E N -0.165 120.139 120.200 0.174 0.000 2.333 444 E HA -0.205 4.179 4.350 0.056 0.000 0.198 444 E C 1.164 177.804 176.600 0.067 0.000 1.007 444 E CA 1.010 57.488 56.400 0.130 0.000 0.845 444 E CB -0.250 29.504 29.700 0.090 0.000 0.766 444 E HN 0.533 nan 8.360 nan 0.000 0.507 445 E N 0.589 120.768 120.200 -0.034 0.000 2.118 445 E HA -0.161 4.223 4.350 0.056 0.000 0.195 445 E C 1.632 178.173 176.600 -0.098 0.000 0.992 445 E CA 0.895 57.201 56.400 -0.156 0.000 0.804 445 E CB -0.314 29.207 29.700 -0.297 0.000 0.741 445 E HN 0.403 nan 8.360 nan 0.000 0.458 446 F N 0.330 120.310 119.950 0.050 0.000 2.365 446 F HA -0.116 4.445 4.527 0.056 0.000 0.300 446 F C 2.239 178.116 175.800 0.130 0.000 1.090 446 F CA 0.871 58.881 58.000 0.017 0.000 1.408 446 F CB -0.175 38.666 39.000 -0.266 0.000 1.060 446 F HN -0.080 nan 8.300 nan 0.000 0.534 447 V N -3.267 116.820 119.914 0.288 0.000 3.542 447 V HA 0.223 4.377 4.120 0.056 0.000 0.296 447 V C 0.774 176.935 176.094 0.111 0.000 1.364 447 V CA 0.905 63.339 62.300 0.224 0.000 1.118 447 V CB -0.818 31.099 31.823 0.158 0.000 0.972 447 V HN 0.303 nan 8.190 nan 0.000 0.430 448 T N -2.851 111.741 114.554 0.064 0.000 3.380 448 T HA 0.505 4.889 4.350 0.056 0.000 0.289 448 T C 0.029 174.727 174.700 -0.002 0.000 1.012 448 T CA -0.206 61.903 62.100 0.015 0.000 0.944 448 T CB -0.135 68.727 68.868 -0.010 0.000 1.172 448 T HN 0.291 nan 8.240 nan 0.000 0.502 449 M N 1.848 121.443 119.600 -0.008 0.000 2.249 449 M HA 0.547 5.060 4.480 0.056 0.000 0.351 449 M C 0.355 176.646 176.300 -0.015 0.000 1.180 449 M CA -0.341 54.958 55.300 -0.002 0.000 1.127 449 M CB 1.287 33.877 32.600 -0.016 0.000 1.546 449 M HN 0.229 nan 8.290 nan 0.000 0.461 450 R N 0.000 120.569 120.500 0.115 0.000 2.786 450 R HA 0.000 4.374 4.340 0.056 0.000 0.208 450 R CA 0.000 56.194 56.100 0.157 0.000 0.921 450 R CB 0.000 30.349 30.300 0.081 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535