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 2dw7_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 5.992 125.901 119.914 -0.008 0.000 2.340 3 V HA 0.606 4.726 4.120 0.000 0.000 0.277 3 V C 0.103 176.190 176.094 -0.012 0.000 1.017 3 V CA -0.503 61.790 62.300 -0.012 0.000 0.820 3 V CB 1.020 32.833 31.823 -0.017 0.000 1.028 3 V HN 0.768 nan 8.190 nan 0.000 0.436 4 R N 4.166 124.661 120.500 -0.010 0.000 2.621 4 R HA 0.634 4.974 4.340 0.000 0.000 0.292 4 R C -1.128 175.167 176.300 -0.009 0.000 0.969 4 R CA -0.820 55.275 56.100 -0.009 0.000 0.887 4 R CB 1.881 32.178 30.300 -0.005 0.000 1.180 4 R HN 0.612 nan 8.270 nan 0.000 0.450 5 I N 5.322 125.886 120.570 -0.010 0.000 2.308 5 I HA 0.045 4.215 4.170 0.000 0.000 0.293 5 I C 1.027 177.142 176.117 -0.004 0.000 1.078 5 I CA -0.193 61.102 61.300 -0.009 0.000 1.292 5 I CB 1.552 39.547 38.000 -0.008 0.000 1.423 5 I HN 0.519 nan 8.210 nan 0.000 0.493 6 V N 4.247 124.159 119.914 -0.003 0.000 3.235 6 V HA 0.040 4.160 4.120 0.000 0.000 0.259 6 V C 0.326 176.423 176.094 0.004 0.000 1.133 6 V CA 1.103 63.404 62.300 0.001 0.000 1.128 6 V CB -0.584 31.241 31.823 0.003 0.000 0.757 6 V HN 0.769 nan 8.190 nan 0.000 0.469 7 D N -1.905 118.497 120.400 0.004 0.000 2.648 7 D HA 0.423 5.063 4.640 0.000 0.000 0.244 7 D C -1.593 174.714 176.300 0.012 0.000 1.244 7 D CA -0.163 53.843 54.000 0.010 0.000 0.772 7 D CB 2.614 43.422 40.800 0.013 0.000 1.379 7 D HN -0.207 nan 8.370 nan 0.000 0.428 8 V N 2.760 122.686 119.914 0.020 0.000 2.462 8 V HA 0.510 4.630 4.120 0.000 0.000 0.288 8 V C -0.162 175.954 176.094 0.036 0.000 1.020 8 V CA -0.653 61.664 62.300 0.029 0.000 0.857 8 V CB 1.483 33.328 31.823 0.036 0.000 1.013 8 V HN 0.393 nan 8.190 nan 0.000 0.431 9 R N 2.746 123.273 120.500 0.045 0.000 2.732 9 R HA 0.751 5.091 4.340 0.000 0.000 0.278 9 R C -0.746 175.591 176.300 0.060 0.000 0.976 9 R CA -0.723 55.407 56.100 0.050 0.000 0.963 9 R CB 2.574 32.907 30.300 0.056 0.000 1.150 9 R HN 0.657 nan 8.270 nan 0.000 0.478 10 E N 2.389 122.618 120.200 0.048 0.000 2.356 10 E HA 0.355 4.705 4.350 0.000 0.000 0.275 10 E C -1.734 174.883 176.600 0.028 0.000 0.904 10 E CA -0.893 55.533 56.400 0.043 0.000 0.757 10 E CB 2.272 31.993 29.700 0.036 0.000 1.232 10 E HN 0.400 nan 8.360 nan 0.000 0.442 11 I N 1.873 122.454 120.570 0.018 0.000 2.534 11 I HA 0.301 4.471 4.170 0.000 0.000 0.288 11 I C -1.093 175.009 176.117 -0.024 0.000 1.077 11 I CA -0.080 61.221 61.300 0.002 0.000 1.051 11 I CB 2.161 40.165 38.000 0.006 0.000 1.234 11 I HN 0.327 nan 8.210 nan 0.000 0.425 12 T N 7.095 121.634 114.554 -0.025 0.000 2.743 12 T HA 0.429 4.779 4.350 0.000 0.000 0.293 12 T C -0.290 174.376 174.700 -0.057 0.000 0.945 12 T CA -0.556 61.518 62.100 -0.043 0.000 1.030 12 T CB 0.282 69.138 68.868 -0.021 0.000 0.912 12 T HN 0.290 nan 8.240 nan 0.000 0.483 13 K N 4.760 125.089 120.400 -0.117 0.000 2.221 13 K HA 0.447 4.767 4.320 0.000 0.000 0.258 13 K C -2.584 173.961 176.600 -0.090 0.000 0.944 13 K CA -2.591 53.628 56.287 -0.114 0.000 0.823 13 K CB 1.985 34.355 32.500 -0.217 0.000 1.113 13 K HN 0.314 nan 8.250 nan 0.000 0.431 14 P HA 0.318 nan 4.420 nan 0.000 0.285 14 P C -0.084 177.247 177.300 0.052 0.000 1.259 14 P CA -0.417 62.697 63.100 0.023 0.000 0.794 14 P CB 0.466 32.190 31.700 0.039 0.000 0.940 15 I N -0.423 120.195 120.570 0.081 0.000 2.900 15 I HA 0.283 4.453 4.170 0.000 0.000 0.331 15 I C -0.173 176.072 176.117 0.214 0.000 1.427 15 I CA -0.645 60.755 61.300 0.167 0.000 0.836 15 I CB 0.460 38.588 38.000 0.213 0.000 2.115 15 I HN 0.064 nan 8.210 nan 0.000 0.578 16 S N 1.198 116.986 115.700 0.146 0.000 2.608 16 S HA 0.913 5.383 4.470 0.000 0.000 0.291 16 S C 0.048 174.714 174.600 0.110 0.000 1.146 16 S CA -0.207 58.089 58.200 0.159 0.000 1.043 16 S CB 1.964 65.243 63.200 0.130 0.000 1.037 16 S HN 0.672 nan 8.310 nan 0.000 0.520 17 S N -0.217 115.560 115.700 0.128 0.000 2.615 17 S HA 0.521 4.991 4.470 0.000 0.000 0.268 17 S C -3.108 171.561 174.600 0.115 0.000 1.146 17 S CA -1.132 57.128 58.200 0.099 0.000 0.818 17 S CB 0.656 63.884 63.200 0.047 0.000 1.111 17 S HN 0.361 nan 8.310 nan 0.000 0.465 18 P HA 0.216 nan 4.420 nan 0.000 0.239 18 P C 0.358 177.652 177.300 -0.011 0.000 1.184 18 P CA 0.053 63.106 63.100 -0.079 0.000 0.760 18 P CB -0.222 31.222 31.700 -0.428 0.000 0.884 19 I N 0.327 120.983 120.570 0.142 0.000 3.017 19 I HA -0.131 4.039 4.170 0.000 0.000 0.310 19 I C 0.947 177.209 176.117 0.242 0.000 1.220 19 I CA 1.177 62.548 61.300 0.118 0.000 1.450 19 I CB 0.057 37.812 38.000 -0.408 0.000 1.317 19 I HN -0.092 nan 8.210 nan 0.000 0.570 20 R N 4.615 125.366 120.500 0.419 0.000 2.604 20 R HA 0.464 4.804 4.340 0.000 0.000 0.270 20 R C -1.415 175.295 176.300 0.684 0.000 1.052 20 R CA -0.746 55.666 56.100 0.520 0.000 0.902 20 R CB 1.096 31.601 30.300 0.341 0.000 1.233 20 R HN 0.815 nan 8.270 nan 0.000 0.455 21 N N 2.042 121.101 118.700 0.598 0.000 3.002 21 N HA 0.391 5.131 4.740 0.000 0.000 0.331 21 N C 0.436 176.158 175.510 0.352 0.000 1.384 21 N CA -0.261 53.094 53.050 0.509 0.000 0.780 21 N CB 0.632 39.369 38.487 0.416 0.000 1.492 21 N HN 0.484 nan 8.380 nan 0.000 0.608 22 A N -1.188 121.798 122.820 0.275 0.000 1.978 22 A HA -0.144 4.177 4.320 0.000 0.000 0.220 22 A C 1.550 179.202 177.584 0.113 0.000 1.170 22 A CA 1.307 53.428 52.037 0.140 0.000 0.636 22 A CB -1.148 17.890 19.000 0.064 0.000 0.810 22 A HN 0.685 nan 8.150 nan 0.000 0.448 23 Y N -2.423 117.927 120.300 0.084 0.000 2.396 23 Y HA 0.440 4.990 4.550 0.001 0.000 0.292 23 Y C 0.522 176.469 175.900 0.078 0.000 1.128 23 Y CA 0.275 58.413 58.100 0.062 0.000 1.194 23 Y CB 0.476 38.961 38.460 0.042 0.000 1.124 23 Y HN 0.219 nan 8.280 nan 0.000 0.543 24 I N -0.620 120.147 120.570 0.328 0.000 3.264 24 I HA 0.220 4.390 4.170 0.000 0.000 0.315 24 I C -1.504 174.774 176.117 0.269 0.000 1.154 24 I CA -0.863 60.572 61.300 0.226 0.000 0.962 24 I CB 2.045 40.101 38.000 0.093 0.000 1.265 24 I HN 0.062 nan 8.210 nan 0.000 0.463 25 D N 0.636 121.153 120.400 0.194 0.000 2.575 25 D HA 0.344 4.984 4.640 0.000 0.000 0.236 25 D C -0.739 175.699 176.300 0.230 0.000 1.075 25 D CA -0.343 53.838 54.000 0.302 0.000 0.860 25 D CB 0.895 41.809 40.800 0.191 0.000 1.475 25 D HN 0.196 nan 8.370 nan 0.000 0.474 26 F N 0.890 120.881 119.950 0.070 0.000 2.701 26 F HA 0.202 4.729 4.527 -0.000 0.000 0.295 26 F C 2.087 177.919 175.800 0.055 0.000 1.165 26 F CA -0.333 57.694 58.000 0.045 0.000 1.399 26 F CB -0.431 38.589 39.000 0.034 0.000 0.996 26 F HN 0.387 nan 8.300 nan 0.000 0.513 27 T N -0.153 114.510 114.554 0.182 0.000 2.685 27 T HA -0.196 4.154 4.350 0.000 0.000 0.268 27 T C 1.806 176.578 174.700 0.120 0.000 1.034 27 T CA 1.550 63.724 62.100 0.124 0.000 1.149 27 T CB -0.023 68.897 68.868 0.087 0.000 0.860 27 T HN 0.071 nan 8.240 nan 0.000 0.449 28 K N -0.067 120.421 120.400 0.146 0.000 2.478 28 K HA 0.332 4.652 4.320 0.000 0.000 0.205 28 K C 0.052 176.806 176.600 0.257 0.000 1.033 28 K CA -0.330 56.059 56.287 0.170 0.000 1.091 28 K CB 0.205 32.792 32.500 0.145 0.000 0.844 28 K HN 0.279 nan 8.250 nan 0.000 0.507 29 M N 2.344 122.035 119.600 0.152 0.000 2.251 29 M HA -0.025 4.455 4.480 0.000 0.000 0.343 29 M C 0.281 176.614 176.300 0.055 0.000 1.245 29 M CA 0.638 55.927 55.300 -0.019 0.000 1.061 29 M CB 0.245 32.824 32.600 -0.035 0.000 1.723 29 M HN 0.323 nan 8.290 nan 0.000 0.449 30 T N 0.791 115.358 114.554 0.022 0.000 2.804 30 T HA 0.869 5.219 4.350 0.000 0.000 0.290 30 T C -0.472 174.186 174.700 -0.070 0.000 1.099 30 T CA -0.768 61.341 62.100 0.016 0.000 1.011 30 T CB 1.810 70.727 68.868 0.082 0.000 1.291 30 T HN 0.744 nan 8.240 nan 0.000 0.523 31 T N -0.441 114.045 114.554 -0.113 0.000 2.885 31 T HA 0.576 4.926 4.350 0.000 0.000 0.322 31 T C -1.423 173.185 174.700 -0.153 0.000 1.387 31 T CA -0.538 61.470 62.100 -0.152 0.000 1.041 31 T CB 1.724 70.442 68.868 -0.251 0.000 1.287 31 T HN 0.727 nan 8.240 nan 0.000 0.491 32 S N 2.367 118.013 115.700 -0.090 0.000 2.457 32 S HA 0.624 5.095 4.470 0.000 0.000 0.289 32 S C -0.736 173.846 174.600 -0.029 0.000 1.163 32 S CA -0.570 57.596 58.200 -0.056 0.000 1.078 32 S CB 0.769 63.958 63.200 -0.019 0.000 0.987 32 S HN 0.617 nan 8.310 nan 0.000 0.482 33 L N 6.177 127.378 121.223 -0.037 0.000 2.265 33 L HA 0.621 4.961 4.340 0.000 0.000 0.289 33 L C -0.877 176.044 176.870 0.086 0.000 1.033 33 L CA -0.138 54.723 54.840 0.036 0.000 0.814 33 L CB 0.917 42.974 42.059 -0.004 0.000 1.203 33 L HN 0.403 nan 8.230 nan 0.000 0.423 34 V N 4.270 124.266 119.914 0.136 0.000 2.667 34 V HA 0.907 5.027 4.120 0.000 0.000 0.308 34 V C -0.103 176.112 176.094 0.201 0.000 1.048 34 V CA -0.435 61.945 62.300 0.133 0.000 0.928 34 V CB 1.649 33.529 31.823 0.094 0.000 1.004 34 V HN 0.931 nan 8.190 nan 0.000 0.444 35 A N 3.357 126.266 122.820 0.148 0.000 2.359 35 A HA 0.784 5.105 4.320 0.000 0.000 0.303 35 A C -1.119 176.467 177.584 0.002 0.000 1.066 35 A CA -0.472 51.620 52.037 0.091 0.000 0.730 35 A CB 1.721 20.825 19.000 0.173 0.000 1.211 35 A HN 0.625 nan 8.150 nan 0.000 0.439 36 V N 3.895 123.768 119.914 -0.067 0.000 2.294 36 V HA 0.243 4.363 4.120 0.000 0.000 0.272 36 V C -0.100 175.946 176.094 -0.080 0.000 1.027 36 V CA -0.400 61.874 62.300 -0.043 0.000 0.823 36 V CB 1.113 32.923 31.823 -0.022 0.000 1.030 36 V HN 0.636 nan 8.190 nan 0.000 0.457 37 V N 5.384 125.270 119.914 -0.046 0.000 2.432 37 V HA 0.401 4.521 4.120 0.000 0.000 0.271 37 V C 0.813 176.893 176.094 -0.023 0.000 1.046 37 V CA -0.069 62.208 62.300 -0.038 0.000 0.945 37 V CB 1.303 33.121 31.823 -0.009 0.000 0.992 37 V HN 0.975 nan 8.190 nan 0.000 0.471 38 T N 0.333 114.872 114.554 -0.024 0.000 2.922 38 T HA 0.424 4.774 4.350 0.000 0.000 0.281 38 T C 0.423 175.120 174.700 -0.005 0.000 1.005 38 T CA -0.218 61.873 62.100 -0.015 0.000 0.982 38 T CB 1.788 70.645 68.868 -0.019 0.000 1.158 38 T HN 0.663 nan 8.240 nan 0.000 0.566 39 D N -0.659 119.739 120.400 -0.003 0.000 2.398 39 D HA 0.126 4.766 4.640 0.000 0.000 0.210 39 D C 0.340 176.641 176.300 0.003 0.000 1.094 39 D CA -0.277 53.724 54.000 0.002 0.000 0.839 39 D CB -0.474 40.327 40.800 0.001 0.000 0.963 39 D HN 0.347 nan 8.370 nan 0.000 0.506 40 V N 1.140 121.054 119.914 0.000 0.000 2.614 40 V HA 0.199 4.319 4.120 0.000 0.000 0.291 40 V C 0.332 176.430 176.094 0.008 0.000 1.049 40 V CA -0.743 61.558 62.300 0.002 0.000 1.038 40 V CB 1.756 33.577 31.823 -0.003 0.000 0.980 40 V HN 0.111 nan 8.190 nan 0.000 0.481 41 V N 6.994 126.914 119.914 0.010 0.000 2.448 41 V HA 0.670 4.790 4.120 0.000 0.000 0.295 41 V C -0.447 175.656 176.094 0.015 0.000 1.025 41 V CA -0.548 61.761 62.300 0.016 0.000 0.859 41 V CB 1.452 33.285 31.823 0.016 0.000 0.988 41 V HN 0.876 nan 8.190 nan 0.000 0.431 42 R N 5.012 125.525 120.500 0.020 0.000 2.502 42 R HA 0.473 4.813 4.340 0.000 0.000 0.300 42 R C -0.549 175.766 176.300 0.024 0.000 0.984 42 R CA -0.453 55.658 56.100 0.019 0.000 0.882 42 R CB 1.614 31.925 30.300 0.017 0.000 1.180 42 R HN 0.865 nan 8.270 nan 0.000 0.444 43 E N 1.048 121.260 120.200 0.021 0.000 2.553 43 E HA -0.191 4.159 4.350 0.000 0.000 0.264 43 E C 0.622 177.238 176.600 0.028 0.000 1.068 43 E CA 1.066 57.479 56.400 0.023 0.000 0.774 43 E CB -1.540 28.175 29.700 0.026 0.000 1.349 43 E HN 1.153 nan 8.360 nan 0.000 0.404 44 G N 0.106 108.921 108.800 0.025 0.000 2.200 44 G HA2 -0.398 3.562 3.960 0.000 0.000 0.268 44 G HA3 -0.398 3.562 3.960 0.000 0.000 0.268 44 G C 0.277 175.197 174.900 0.033 0.000 0.986 44 G CA 1.386 46.502 45.100 0.026 0.000 0.677 44 G HN 0.361 nan 8.290 nan 0.000 0.532 45 K N 0.239 120.663 120.400 0.039 0.000 2.324 45 K HA 0.480 4.801 4.320 0.000 0.000 0.253 45 K C 0.910 177.539 176.600 0.048 0.000 0.932 45 K CA -1.220 55.098 56.287 0.051 0.000 0.799 45 K CB 0.962 33.503 32.500 0.068 0.000 1.154 45 K HN 0.390 nan 8.250 nan 0.000 0.425 46 R N 2.112 122.641 120.500 0.049 0.000 2.537 46 R HA 0.129 4.470 4.340 0.000 0.000 0.280 46 R C -0.256 176.070 176.300 0.044 0.000 1.058 46 R CA -0.589 55.534 56.100 0.039 0.000 1.057 46 R CB 0.772 31.092 30.300 0.035 0.000 0.973 46 R HN 0.256 nan 8.270 nan 0.000 0.438 47 V N 4.652 124.581 119.914 0.026 0.000 2.488 47 V HA 0.292 4.412 4.120 0.000 0.000 0.277 47 V C -0.550 175.533 176.094 -0.017 0.000 1.046 47 V CA -0.250 62.061 62.300 0.019 0.000 0.986 47 V CB 1.180 33.010 31.823 0.011 0.000 0.989 47 V HN 0.630 nan 8.190 nan 0.000 0.475 48 V N 6.436 126.319 119.914 -0.051 0.000 2.588 48 V HA 0.696 4.816 4.120 0.000 0.000 0.304 48 V C 0.658 176.515 176.094 -0.395 0.000 1.042 48 V CA -0.059 62.112 62.300 -0.216 0.000 0.877 48 V CB 1.623 33.294 31.823 -0.253 0.000 0.996 48 V HN 1.066 nan 8.190 nan 0.000 0.425 49 G N 2.868 111.464 108.800 -0.339 0.000 2.377 49 G HA2 0.607 4.567 3.960 0.000 0.000 0.299 49 G HA3 0.607 4.567 3.960 0.000 0.000 0.299 49 G C -1.521 173.171 174.900 -0.346 0.000 1.150 49 G CA -0.110 44.860 45.100 -0.217 0.000 0.847 49 G HN 0.466 nan 8.290 nan 0.000 0.501 50 Y N -0.291 120.177 120.300 0.280 0.000 2.570 50 Y HA 0.764 5.315 4.550 0.000 0.000 0.345 50 Y C 0.664 176.753 175.900 0.315 0.000 1.014 50 Y CA -0.472 57.789 58.100 0.268 0.000 1.063 50 Y CB 2.846 41.469 38.460 0.272 0.000 1.272 50 Y HN 0.906 nan 8.280 nan 0.000 0.477 51 G N 0.856 109.866 108.800 0.350 0.000 2.601 51 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 51 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 51 G C -2.138 172.844 174.900 0.137 0.000 1.456 51 G CA -0.869 44.334 45.100 0.170 0.000 0.804 51 G HN 0.632 nan 8.290 nan 0.000 0.499 52 F N -0.736 119.206 119.950 -0.013 0.000 2.693 52 F HA 0.655 5.182 4.527 0.000 0.000 0.309 52 F C -0.646 175.087 175.800 -0.112 0.000 1.129 52 F CA -1.650 56.298 58.000 -0.085 0.000 0.948 52 F CB 1.319 40.244 39.000 -0.125 0.000 1.315 52 F HN 0.603 nan 8.300 nan 0.000 0.447 53 N N 1.131 119.884 118.700 0.087 0.000 2.509 53 N HA 0.314 5.054 4.740 0.000 0.000 0.287 53 N C -0.599 174.977 175.510 0.110 0.000 1.121 53 N CA -0.409 52.635 53.050 -0.009 0.000 0.977 53 N CB 1.705 40.161 38.487 -0.052 0.000 1.167 53 N HN 0.704 nan 8.380 nan 0.000 0.476 54 S N 0.865 116.627 115.700 0.102 0.000 2.572 54 S HA -0.034 4.436 4.470 0.000 0.000 0.267 54 S C 0.712 175.326 174.600 0.024 0.000 1.361 54 S CA -0.652 57.663 58.200 0.190 0.000 1.009 54 S CB -0.016 63.390 63.200 0.344 0.000 0.888 54 S HN 0.803 nan 8.310 nan 0.000 0.553 55 N N 0.111 118.721 118.700 -0.149 0.000 2.444 55 N HA 0.287 5.027 4.740 0.000 0.000 0.255 55 N C 0.926 176.370 175.510 -0.109 0.000 1.255 55 N CA 0.338 53.157 53.050 -0.383 0.000 0.933 55 N CB 0.562 38.303 38.487 -1.242 0.000 1.143 55 N HN 0.840 nan 8.380 nan 0.000 0.453 56 G N 0.811 109.473 108.800 -0.230 0.000 2.313 56 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 56 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 56 G C 0.836 175.512 174.900 -0.374 0.000 1.023 56 G CA -0.151 44.779 45.100 -0.283 0.000 0.626 56 G HN 0.578 nan 8.290 nan 0.000 0.503 57 R N -0.159 120.176 120.500 -0.275 0.000 2.397 57 R HA 0.490 4.830 4.340 0.000 0.000 0.241 57 R C 0.327 176.603 176.300 -0.040 0.000 0.914 57 R CA -0.135 55.869 56.100 -0.161 0.000 1.071 57 R CB -0.379 29.822 30.300 -0.166 0.000 1.116 57 R HN 0.778 nan 8.270 nan 0.000 0.524 58 Y N -0.909 119.320 120.300 -0.118 0.000 2.507 58 Y HA -0.195 4.355 4.550 0.000 0.000 0.021 58 Y C 1.112 176.954 175.900 -0.096 0.000 1.703 58 Y CA 0.463 58.502 58.100 -0.102 0.000 1.418 58 Y CB -1.222 37.182 38.460 -0.093 0.000 2.064 58 Y HN 0.227 nan 8.280 nan 0.000 0.254 59 G N 0.752 109.611 108.800 0.099 0.000 2.606 59 G HA2 0.440 4.400 3.960 0.000 0.000 0.252 59 G HA3 0.440 4.400 3.960 0.000 0.000 0.252 59 G C -0.211 174.700 174.900 0.019 0.000 1.206 59 G CA -0.547 44.565 45.100 0.020 0.000 0.861 59 G HN 0.422 nan 8.290 nan 0.000 0.561 60 Q N 0.869 120.667 119.800 -0.002 0.000 2.217 60 Q HA 0.192 4.533 4.340 0.000 0.000 0.340 60 Q C 1.678 177.690 176.000 0.021 0.000 0.893 60 Q CA 0.019 55.824 55.803 0.004 0.000 1.142 60 Q CB 0.725 29.454 28.738 -0.014 0.000 1.288 60 Q HN 0.712 nan 8.270 nan 0.000 0.426 61 G N 0.860 109.668 108.800 0.013 0.000 2.491 61 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 61 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 61 G C 1.261 176.176 174.900 0.024 0.000 1.180 61 G CA 1.128 46.238 45.100 0.017 0.000 0.774 61 G HN 0.515 nan 8.290 nan 0.000 0.562 62 G N 0.864 109.673 108.800 0.015 0.000 2.491 62 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 62 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 62 G C 1.848 176.763 174.900 0.026 0.000 1.180 62 G CA 0.932 46.038 45.100 0.010 0.000 0.774 62 G HN 0.426 nan 8.290 nan 0.000 0.562 63 L N 0.113 121.373 121.223 0.062 0.000 2.046 63 L HA -0.044 4.296 4.340 0.000 0.000 0.208 63 L C 2.917 179.917 176.870 0.216 0.000 1.077 63 L CA 0.708 55.627 54.840 0.133 0.000 0.747 63 L CB -0.362 41.843 42.059 0.243 0.000 0.896 63 L HN 0.230 nan 8.230 nan 0.000 0.432 64 I N -0.631 120.055 120.570 0.193 0.000 2.179 64 I HA -0.301 3.869 4.170 0.000 0.000 0.242 64 I C 2.782 178.968 176.117 0.113 0.000 1.088 64 I CA 1.351 62.769 61.300 0.197 0.000 1.357 64 I CB -0.308 37.755 38.000 0.104 0.000 1.051 64 I HN 0.212 nan 8.210 nan 0.000 0.409 65 R N 0.817 121.350 120.500 0.056 0.000 2.064 65 R HA -0.143 4.197 4.340 0.000 0.000 0.228 65 R C 2.214 178.506 176.300 -0.013 0.000 1.144 65 R CA 1.553 57.665 56.100 0.021 0.000 0.932 65 R CB -0.411 29.895 30.300 0.010 0.000 0.833 65 R HN 0.354 nan 8.270 nan 0.000 0.429 66 E N -0.292 119.887 120.200 -0.034 0.000 2.265 66 E HA -0.135 4.216 4.350 0.000 0.000 0.196 66 E C 1.914 178.425 176.600 -0.148 0.000 0.996 66 E CA 0.987 57.342 56.400 -0.075 0.000 0.832 66 E CB 0.187 29.847 29.700 -0.067 0.000 0.756 66 E HN 0.220 nan 8.360 nan 0.000 0.491 67 R N -1.448 118.911 120.500 -0.235 0.000 2.610 67 R HA 0.146 4.486 4.340 0.000 0.000 0.171 67 R C 1.722 177.736 176.300 -0.477 0.000 0.892 67 R CA 0.129 55.946 56.100 -0.471 0.000 1.086 67 R CB -0.004 29.778 30.300 -0.863 0.000 1.320 67 R HN 0.079 nan 8.270 nan 0.000 0.582 68 F N 1.195 121.125 119.950 -0.034 0.000 2.293 68 F HA 0.147 4.674 4.527 0.000 0.000 0.297 68 F C 2.378 178.160 175.800 -0.030 0.000 1.089 68 F CA 0.915 58.890 58.000 -0.041 0.000 1.377 68 F CB -0.555 38.419 39.000 -0.044 0.000 1.051 68 F HN 0.102 nan 8.300 nan 0.000 0.511 69 A N 0.620 123.515 122.820 0.125 0.000 1.832 69 A HA -0.188 4.133 4.320 0.000 0.000 0.214 69 A C 2.420 180.023 177.584 0.031 0.000 1.200 69 A CA 2.250 54.330 52.037 0.072 0.000 0.610 69 A CB -1.378 17.654 19.000 0.052 0.000 0.842 69 A HN 0.365 nan 8.150 nan 0.000 0.444 70 S N 0.048 115.748 115.700 0.001 0.000 2.402 70 S HA -0.255 4.216 4.470 0.000 0.000 0.233 70 S C 1.936 176.525 174.600 -0.018 0.000 1.030 70 S CA 1.552 59.742 58.200 -0.016 0.000 1.003 70 S CB -0.504 62.675 63.200 -0.036 0.000 0.813 70 S HN 0.581 nan 8.310 nan 0.000 0.477 71 R N 0.589 121.076 120.500 -0.022 0.000 2.092 71 R HA 0.187 4.527 4.340 0.000 0.000 0.231 71 R C 2.323 178.625 176.300 0.003 0.000 1.119 71 R CA 1.554 57.644 56.100 -0.018 0.000 0.970 71 R CB -0.447 29.839 30.300 -0.022 0.000 0.864 71 R HN 0.469 nan 8.270 nan 0.000 0.440 72 I N 0.659 121.241 120.570 0.020 0.000 2.202 72 I HA -0.262 3.909 4.170 0.000 0.000 0.242 72 I C 1.982 178.105 176.117 0.010 0.000 1.091 72 I CA 1.241 62.553 61.300 0.020 0.000 1.368 72 I CB -0.164 37.855 38.000 0.032 0.000 1.058 72 I HN 0.170 nan 8.210 nan 0.000 0.410 73 L N 0.139 121.367 121.223 0.009 0.000 2.362 73 L HA -0.136 4.204 4.340 0.000 0.000 0.219 73 L C 1.865 178.734 176.870 -0.001 0.000 1.134 73 L CA 1.100 55.943 54.840 0.004 0.000 0.807 73 L CB -0.379 41.682 42.059 0.004 0.000 0.927 73 L HN 0.294 nan 8.230 nan 0.000 0.447 74 E N -0.115 120.083 120.200 -0.004 0.000 2.460 74 E HA 0.165 4.516 4.350 0.000 0.000 0.200 74 E C 0.863 177.460 176.600 -0.005 0.000 1.011 74 E CA -0.124 56.271 56.400 -0.007 0.000 0.912 74 E CB 0.424 30.116 29.700 -0.013 0.000 0.953 74 E HN 0.373 nan 8.360 nan 0.000 0.494 75 A N 1.614 124.432 122.820 -0.002 0.000 2.406 75 A HA 0.023 4.344 4.320 0.000 0.000 0.243 75 A C -0.008 177.575 177.584 -0.001 0.000 1.082 75 A CA -0.325 51.712 52.037 -0.001 0.000 0.786 75 A CB 0.293 19.296 19.000 0.003 0.000 1.029 75 A HN 0.015 nan 8.150 nan 0.000 0.495 76 D N 1.664 122.064 120.400 -0.001 0.000 2.342 76 D HA 0.231 4.871 4.640 0.000 0.000 0.260 76 D C -1.567 174.732 176.300 -0.002 0.000 1.278 76 D CA -1.713 52.287 54.000 -0.001 0.000 0.910 76 D CB 0.754 41.554 40.800 -0.001 0.000 1.079 76 D HN 0.103 nan 8.370 nan 0.000 0.496 77 P HA -0.218 nan 4.420 nan 0.000 0.217 77 P C 0.775 178.071 177.300 -0.006 0.000 1.158 77 P CA 1.793 64.890 63.100 -0.005 0.000 0.887 77 P CB 0.147 31.844 31.700 -0.005 0.000 0.792 78 K N -0.561 119.836 120.400 -0.005 0.000 2.442 78 K HA -0.123 4.197 4.320 0.000 0.000 0.199 78 K C 1.366 177.963 176.600 -0.005 0.000 1.044 78 K CA 1.049 57.333 56.287 -0.005 0.000 0.941 78 K CB -0.244 32.254 32.500 -0.004 0.000 0.759 78 K HN 0.250 nan 8.250 nan 0.000 0.472 79 K N 0.363 120.761 120.400 -0.003 0.000 2.399 79 K HA 0.195 4.515 4.320 0.000 0.000 0.204 79 K C 0.405 177.004 176.600 -0.002 0.000 1.023 79 K CA -0.002 56.284 56.287 -0.001 0.000 1.127 79 K CB 0.630 33.132 32.500 0.003 0.000 0.856 79 K HN 0.049 nan 8.250 nan 0.000 0.514 80 L N 1.265 122.483 121.223 -0.007 0.000 3.014 80 L HA 0.324 4.664 4.340 0.000 0.000 0.263 80 L C -0.257 176.597 176.870 -0.027 0.000 1.207 80 L CA -0.105 54.727 54.840 -0.013 0.000 1.017 80 L CB 0.208 42.260 42.059 -0.012 0.000 1.360 80 L HN 0.023 nan 8.230 nan 0.000 0.560 81 L N -0.291 120.918 121.223 -0.024 0.000 2.332 81 L HA 0.446 4.787 4.340 0.000 0.000 0.269 81 L C 0.081 176.932 176.870 -0.031 0.000 1.016 81 L CA -0.999 53.822 54.840 -0.031 0.000 0.809 81 L CB 1.167 43.213 42.059 -0.023 0.000 1.280 81 L HN 0.139 nan 8.230 nan 0.000 0.447 82 N N -0.449 118.229 118.700 -0.036 0.000 2.322 82 N HA 0.032 4.772 4.740 0.000 0.000 0.270 82 N C 0.538 176.036 175.510 -0.021 0.000 1.286 82 N CA -0.461 52.570 53.050 -0.032 0.000 0.948 82 N CB 0.294 38.760 38.487 -0.035 0.000 1.164 82 N HN 0.454 nan 8.380 nan 0.000 0.551 83 E N -0.524 119.666 120.200 -0.017 0.000 2.038 83 E HA -0.210 4.140 4.350 0.000 0.000 0.195 83 E C 1.817 178.411 176.600 -0.011 0.000 1.000 83 E CA 1.933 58.325 56.400 -0.012 0.000 0.803 83 E CB -0.854 28.840 29.700 -0.010 0.000 0.750 83 E HN 0.727 nan 8.360 nan 0.000 0.448 84 A N -0.014 122.800 122.820 -0.011 0.000 2.070 84 A HA 0.012 4.332 4.320 0.000 0.000 0.220 84 A C 1.881 179.459 177.584 -0.010 0.000 1.159 84 A CA 1.695 53.726 52.037 -0.009 0.000 0.656 84 A CB -0.586 18.409 19.000 -0.009 0.000 0.800 84 A HN 0.378 nan 8.150 nan 0.000 0.453 85 G N -0.089 108.703 108.800 -0.013 0.000 2.155 85 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 85 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 85 G C 0.239 175.131 174.900 -0.014 0.000 0.983 85 G CA 1.147 46.239 45.100 -0.014 0.000 0.676 85 G HN 0.910 nan 8.290 nan 0.000 0.528 86 D N -0.976 119.415 120.400 -0.015 0.000 2.369 86 D HA 0.294 4.934 4.640 0.000 0.000 0.211 86 D C 0.678 176.967 176.300 -0.018 0.000 1.077 86 D CA 0.069 54.061 54.000 -0.013 0.000 0.842 86 D CB 0.410 41.204 40.800 -0.010 0.000 0.947 86 D HN 0.283 nan 8.370 nan 0.000 0.509 87 N N -0.276 118.408 118.700 -0.026 0.000 2.823 87 N HA 0.282 5.022 4.740 0.000 0.000 0.251 87 N C -1.531 173.948 175.510 -0.051 0.000 1.392 87 N CA -0.634 52.394 53.050 -0.036 0.000 0.864 87 N CB 1.515 39.980 38.487 -0.038 0.000 1.481 87 N HN -0.066 nan 8.380 nan 0.000 0.508 88 L N 0.808 121.990 121.223 -0.068 0.000 2.439 88 L HA 0.214 4.554 4.340 0.000 0.000 0.269 88 L C 0.381 177.173 176.870 -0.131 0.000 1.179 88 L CA -0.132 54.655 54.840 -0.088 0.000 0.828 88 L CB 0.372 42.373 42.059 -0.096 0.000 1.106 88 L HN 0.467 nan 8.230 nan 0.000 0.467 89 D N 3.692 124.019 120.400 -0.121 0.000 2.412 89 D HA 0.212 4.853 4.640 0.000 0.000 0.224 89 D C -1.825 174.354 176.300 -0.202 0.000 1.093 89 D CA -2.074 51.838 54.000 -0.148 0.000 0.850 89 D CB 1.884 42.635 40.800 -0.081 0.000 1.046 89 D HN 0.144 nan 8.370 nan 0.000 0.507 90 P HA -0.151 nan 4.420 nan 0.000 0.215 90 P C 0.819 178.030 177.300 -0.148 0.000 1.163 90 P CA 1.071 63.858 63.100 -0.522 0.000 0.894 90 P CB 0.376 31.248 31.700 -1.381 0.000 0.791 91 D N -0.649 119.701 120.400 -0.084 0.000 2.178 91 D HA -0.142 4.498 4.640 0.000 0.000 0.201 91 D C 1.744 178.119 176.300 0.126 0.000 0.980 91 D CA 1.119 55.153 54.000 0.057 0.000 0.842 91 D CB -0.235 40.572 40.800 0.012 0.000 0.948 91 D HN 0.313 nan 8.370 nan 0.000 0.472 92 K N 0.452 120.881 120.400 0.049 0.000 2.103 92 K HA -0.035 4.285 4.320 0.000 0.000 0.204 92 K C 2.224 178.872 176.600 0.080 0.000 1.052 92 K CA 0.380 56.703 56.287 0.060 0.000 0.945 92 K CB 0.165 32.674 32.500 0.015 0.000 0.722 92 K HN -0.013 nan 8.250 nan 0.000 0.443 93 V N 0.079 120.031 119.914 0.063 0.000 2.358 93 V HA -0.209 3.911 4.120 0.000 0.000 0.246 93 V C 1.882 178.055 176.094 0.132 0.000 1.047 93 V CA 1.428 63.766 62.300 0.064 0.000 1.035 93 V CB -0.471 31.363 31.823 0.019 0.000 0.658 93 V HN 0.445 nan 8.190 nan 0.000 0.452 94 W N 1.077 122.384 121.300 0.012 0.000 2.333 94 W HA -0.222 4.438 4.660 0.000 0.000 0.316 94 W C 2.543 179.100 176.519 0.063 0.000 1.215 94 W CA 2.435 59.814 57.345 0.056 0.000 1.278 94 W CB -0.408 29.097 29.460 0.075 0.000 1.154 94 W HN 0.185 nan 8.180 nan 0.000 0.486 95 A N 0.514 123.568 122.820 0.390 0.000 1.908 95 A HA -0.158 4.163 4.320 0.000 0.000 0.218 95 A C 2.045 179.663 177.584 0.058 0.000 1.181 95 A CA 2.735 54.913 52.037 0.235 0.000 0.627 95 A CB -1.583 17.547 19.000 0.218 0.000 0.818 95 A HN 0.438 nan 8.150 nan 0.000 0.445 96 A N 0.495 123.348 122.820 0.056 0.000 1.908 96 A HA -0.167 4.153 4.320 0.000 0.000 0.218 96 A C 2.274 179.857 177.584 -0.001 0.000 1.181 96 A CA 2.107 54.158 52.037 0.023 0.000 0.627 96 A CB -0.681 18.336 19.000 0.028 0.000 0.818 96 A HN 0.862 nan 8.150 nan 0.000 0.445 97 M N -3.225 116.362 119.600 -0.023 0.000 2.595 97 M HA 0.235 4.715 4.480 0.000 0.000 0.248 97 M C 1.117 177.440 176.300 0.038 0.000 1.119 97 M CA 0.965 56.287 55.300 0.038 0.000 1.079 97 M CB 0.005 32.662 32.600 0.095 0.000 1.472 97 M HN 0.108 nan 8.290 nan 0.000 0.501 98 M N 2.184 121.686 119.600 -0.163 0.000 2.428 98 M HA 0.370 4.850 4.480 0.000 0.000 0.239 98 M C 0.627 176.891 176.300 -0.061 0.000 1.121 98 M CA -0.349 54.838 55.300 -0.187 0.000 1.019 98 M CB -0.665 31.586 32.600 -0.582 0.000 1.485 98 M HN 0.422 nan 8.290 nan 0.000 0.484 99 I N -0.348 120.203 120.570 -0.031 0.000 2.692 99 I HA 0.107 4.277 4.170 0.000 0.000 0.284 99 I C 0.146 176.251 176.117 -0.019 0.000 1.159 99 I CA -0.011 61.281 61.300 -0.013 0.000 1.423 99 I CB 0.201 38.195 38.000 -0.010 0.000 1.380 99 I HN 0.283 nan 8.210 nan 0.000 0.580 100 N N 2.287 120.981 118.700 -0.010 0.000 2.776 100 N HA -0.165 4.575 4.740 0.000 0.000 0.249 100 N C -0.847 174.656 175.510 -0.013 0.000 1.111 100 N CA 0.904 53.944 53.050 -0.016 0.000 0.711 100 N CB -0.991 37.476 38.487 -0.034 0.000 1.065 100 N HN 0.720 nan 8.380 nan 0.000 0.556 101 E N 0.880 121.087 120.200 0.010 0.000 2.129 101 E HA 0.269 4.620 4.350 0.000 0.000 0.268 101 E C 0.299 176.921 176.600 0.038 0.000 0.900 101 E CA -0.381 56.042 56.400 0.039 0.000 0.755 101 E CB 1.369 31.121 29.700 0.087 0.000 1.117 101 E HN 0.141 nan 8.360 nan 0.000 0.410 102 K N 3.169 123.585 120.400 0.027 0.000 2.258 102 K HA 0.219 4.540 4.320 0.000 0.000 0.264 102 K C -1.809 174.801 176.600 0.017 0.000 1.007 102 K CA -1.216 55.082 56.287 0.019 0.000 0.941 102 K CB 0.145 32.648 32.500 0.005 0.000 0.966 102 K HN 0.306 nan 8.250 nan 0.000 0.480 103 P HA 0.021 nan 4.420 nan 0.000 0.271 103 P C 0.304 177.546 177.300 -0.096 0.000 1.244 103 P CA 0.023 63.127 63.100 0.006 0.000 0.793 103 P CB 0.349 32.069 31.700 0.033 0.000 0.984 104 G N -0.348 108.317 108.800 -0.225 0.000 2.752 104 G HA2 0.149 4.109 3.960 0.000 0.000 0.234 104 G HA3 0.149 4.109 3.960 0.000 0.000 0.234 104 G C 0.498 175.096 174.900 -0.503 0.000 1.367 104 G CA 0.328 45.215 45.100 -0.355 0.000 0.879 104 G HN 1.282 nan 8.290 nan 0.000 0.563 105 G N -1.584 107.052 108.800 -0.272 0.000 2.273 105 G HA2 -0.156 3.804 3.960 0.000 0.000 0.280 105 G HA3 -0.156 3.804 3.960 0.000 0.000 0.280 105 G C 0.304 175.159 174.900 -0.075 0.000 1.047 105 G CA 1.071 46.095 45.100 -0.127 0.000 0.869 105 G HN 1.658 nan 8.290 nan 0.000 0.502 106 H N 0.367 119.561 119.070 0.207 0.000 3.205 106 H HA 0.509 5.065 4.556 0.000 0.000 0.262 106 H C 0.919 176.390 175.328 0.239 0.000 1.333 106 H CA 0.819 57.044 56.048 0.296 0.000 1.499 106 H CB 0.414 30.412 29.762 0.394 0.000 1.609 106 H HN 0.829 nan 8.280 nan 0.000 0.498 107 G N 0.944 109.847 108.800 0.171 0.000 2.667 107 G HA2 0.299 4.260 3.960 0.000 0.000 0.294 107 G HA3 0.299 4.260 3.960 0.000 0.000 0.294 107 G C -0.240 174.601 174.900 -0.097 0.000 1.467 107 G CA -0.519 44.587 45.100 0.009 0.000 0.852 107 G HN 0.273 nan 8.290 nan 0.000 0.521 108 E N -0.808 119.266 120.200 -0.210 0.000 4.179 108 E HA -0.372 3.978 4.350 0.000 0.000 0.195 108 E C 2.240 178.744 176.600 -0.159 0.000 1.268 108 E CA 3.116 59.428 56.400 -0.146 0.000 2.263 108 E CB -0.853 28.819 29.700 -0.047 0.000 1.863 108 E HN 0.848 nan 8.360 nan 0.000 0.334 109 R N 0.987 121.442 120.500 -0.075 0.000 2.152 109 R HA -0.037 4.303 4.340 0.000 0.000 0.232 109 R C 2.021 178.072 176.300 -0.416 0.000 1.117 109 R CA 2.093 58.148 56.100 -0.075 0.000 0.981 109 R CB -0.515 29.919 30.300 0.223 0.000 0.870 109 R HN 0.380 nan 8.270 nan 0.000 0.451 110 S N 0.458 115.814 115.700 -0.573 0.000 2.447 110 S HA -0.035 4.435 4.470 0.000 0.000 0.233 110 S C 1.942 176.139 174.600 -0.672 0.000 1.006 110 S CA 0.898 58.403 58.200 -1.157 0.000 0.957 110 S CB -0.106 62.495 63.200 -0.999 0.000 0.773 110 S HN 0.176 nan 8.310 nan 0.000 0.507 111 V N 1.964 121.586 119.914 -0.486 0.000 2.446 111 V HA 0.080 4.200 4.120 0.000 0.000 0.244 111 V C 3.083 179.021 176.094 -0.259 0.000 1.039 111 V CA 1.266 63.362 62.300 -0.341 0.000 1.045 111 V CB -1.319 30.327 31.823 -0.296 0.000 0.681 111 V HN 0.621 nan 8.190 nan 0.000 0.459 112 A N 0.171 122.826 122.820 -0.276 0.000 1.858 112 A HA -0.153 4.167 4.320 0.000 0.000 0.216 112 A C 2.374 179.758 177.584 -0.333 0.000 1.190 112 A CA 2.151 54.045 52.037 -0.238 0.000 0.617 112 A CB -0.734 18.159 19.000 -0.178 0.000 0.827 112 A HN 0.310 nan 8.150 nan 0.000 0.443 113 V N -0.024 119.561 119.914 -0.547 0.000 2.358 113 V HA -0.151 3.969 4.120 0.000 0.000 0.246 113 V C 2.805 178.838 176.094 -0.102 0.000 1.047 113 V CA 1.855 63.905 62.300 -0.417 0.000 1.035 113 V CB -1.450 30.124 31.823 -0.416 0.000 0.658 113 V HN 0.623 nan 8.190 nan 0.000 0.452 114 G N -0.956 107.778 108.800 -0.110 0.000 2.418 114 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 114 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 114 G C 1.796 176.688 174.900 -0.012 0.000 1.158 114 G CA 1.595 46.697 45.100 0.003 0.000 0.771 114 G HN 0.451 nan 8.290 nan 0.000 0.545 115 T N 0.136 114.649 114.554 -0.068 0.000 2.904 115 T HA 0.051 4.401 4.350 0.000 0.000 0.267 115 T C 2.435 177.141 174.700 0.010 0.000 1.059 115 T CA 0.836 62.903 62.100 -0.055 0.000 1.137 115 T CB -0.205 68.627 68.868 -0.059 0.000 0.879 115 T HN 0.260 nan 8.240 nan 0.000 0.467 116 I N 1.363 121.941 120.570 0.013 0.000 2.252 116 I HA -0.100 4.070 4.170 0.000 0.000 0.245 116 I C 2.567 178.750 176.117 0.110 0.000 1.102 116 I CA 1.578 62.909 61.300 0.051 0.000 1.385 116 I CB -0.388 37.628 38.000 0.028 0.000 1.064 116 I HN 0.384 nan 8.210 nan 0.000 0.414 117 D N 1.193 121.688 120.400 0.159 0.000 2.149 117 D HA -0.269 4.371 4.640 0.000 0.000 0.198 117 D C 2.234 178.745 176.300 0.351 0.000 0.990 117 D CA 1.422 55.604 54.000 0.303 0.000 0.839 117 D CB -0.004 41.047 40.800 0.419 0.000 0.948 117 D HN 0.307 nan 8.370 nan 0.000 0.460 118 M N 0.454 120.178 119.600 0.207 0.000 2.065 118 M HA -0.189 4.291 4.480 0.000 0.000 0.259 118 M C 2.283 178.721 176.300 0.229 0.000 1.069 118 M CA 2.037 57.439 55.300 0.170 0.000 1.110 118 M CB -0.111 32.502 32.600 0.022 0.000 1.328 118 M HN 0.086 nan 8.290 nan 0.000 0.405 119 A N -0.503 122.430 122.820 0.188 0.000 1.933 119 A HA -0.112 4.208 4.320 0.000 0.000 0.218 119 A C 2.035 179.698 177.584 0.131 0.000 1.175 119 A CA 1.789 53.928 52.037 0.169 0.000 0.628 119 A CB -1.106 17.964 19.000 0.115 0.000 0.814 119 A HN 0.436 nan 8.150 nan 0.000 0.444 120 V N -2.095 117.893 119.914 0.125 0.000 2.287 120 V HA -0.302 3.818 4.120 0.000 0.000 0.248 120 V C 2.274 178.385 176.094 0.028 0.000 1.053 120 V CA 1.999 64.322 62.300 0.037 0.000 1.027 120 V CB -1.043 30.774 31.823 -0.010 0.000 0.646 120 V HN 0.804 nan 8.190 nan 0.000 0.447 121 W N 0.258 121.589 121.300 0.051 0.000 2.363 121 W HA -0.140 4.520 4.660 0.000 0.000 0.296 121 W C 2.347 178.881 176.519 0.025 0.000 1.212 121 W CA 1.540 58.908 57.345 0.038 0.000 1.260 121 W CB -0.470 29.013 29.460 0.038 0.000 1.131 121 W HN 0.319 nan 8.180 nan 0.000 0.530 122 D N -0.082 120.472 120.400 0.258 0.000 2.104 122 D HA -0.200 4.440 4.640 0.000 0.000 0.194 122 D C 2.188 178.552 176.300 0.107 0.000 0.994 122 D CA 2.153 56.252 54.000 0.166 0.000 0.830 122 D CB -0.460 40.460 40.800 0.201 0.000 0.959 122 D HN -0.002 nan 8.370 nan 0.000 0.452 123 A N -0.106 122.755 122.820 0.069 0.000 1.877 123 A HA -0.109 4.212 4.320 0.000 0.000 0.216 123 A C 2.591 180.182 177.584 0.012 0.000 1.186 123 A CA 1.734 53.782 52.037 0.018 0.000 0.620 123 A CB -0.945 18.045 19.000 -0.016 0.000 0.822 123 A HN 0.199 nan 8.150 nan 0.000 0.443 124 V N 0.014 119.927 119.914 -0.001 0.000 2.282 124 V HA -0.307 3.813 4.120 0.000 0.000 0.249 124 V C 3.061 179.169 176.094 0.022 0.000 1.057 124 V CA 2.166 64.450 62.300 -0.026 0.000 1.032 124 V CB -1.317 30.438 31.823 -0.113 0.000 0.645 124 V HN 0.631 nan 8.190 nan 0.000 0.447 125 A N -0.468 122.397 122.820 0.074 0.000 1.902 125 A HA -0.232 4.088 4.320 0.000 0.000 0.217 125 A C 2.292 179.891 177.584 0.025 0.000 1.181 125 A CA 1.961 54.035 52.037 0.061 0.000 0.623 125 A CB -0.427 18.619 19.000 0.077 0.000 0.818 125 A HN 0.563 nan 8.150 nan 0.000 0.443 126 K N -0.445 119.974 120.400 0.030 0.000 2.057 126 K HA -0.019 4.301 4.320 0.000 0.000 0.207 126 K C 1.728 178.335 176.600 0.012 0.000 1.049 126 K CA 1.472 57.773 56.287 0.022 0.000 0.931 126 K CB -0.341 32.180 32.500 0.035 0.000 0.714 126 K HN 0.519 nan 8.250 nan 0.000 0.440 127 I N 0.816 121.391 120.570 0.007 0.000 2.361 127 I HA -0.225 3.945 4.170 0.000 0.000 0.251 127 I C 2.104 178.220 176.117 -0.002 0.000 1.133 127 I CA 0.862 62.161 61.300 -0.000 0.000 1.413 127 I CB -0.169 37.826 38.000 -0.009 0.000 1.073 127 I HN 0.135 nan 8.210 nan 0.000 0.424 128 A N 0.207 123.027 122.820 -0.000 0.000 2.251 128 A HA 0.311 4.631 4.320 0.000 0.000 0.209 128 A C 1.820 179.400 177.584 -0.007 0.000 1.187 128 A CA 0.653 52.689 52.037 -0.002 0.000 0.823 128 A CB -0.509 18.493 19.000 0.003 0.000 0.846 128 A HN 0.514 nan 8.150 nan 0.000 0.486 129 G N -0.264 108.532 108.800 -0.007 0.000 2.225 129 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 129 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 129 G C 0.064 174.947 174.900 -0.029 0.000 1.024 129 G CA 0.926 46.018 45.100 -0.012 0.000 0.784 129 G HN 0.627 nan 8.290 nan 0.000 0.507 130 K N -0.488 119.887 120.400 -0.041 0.000 2.400 130 K HA 0.548 4.868 4.320 0.000 0.000 0.246 130 K C -3.020 173.505 176.600 -0.125 0.000 0.995 130 K CA -2.374 53.861 56.287 -0.087 0.000 0.840 130 K CB 2.406 34.854 32.500 -0.087 0.000 1.293 130 K HN -0.100 nan 8.250 nan 0.000 0.445 131 P HA 0.029 nan 4.420 nan 0.000 0.276 131 P C 0.443 177.554 177.300 -0.315 0.000 1.230 131 P CA -0.398 62.514 63.100 -0.313 0.000 0.776 131 P CB 0.590 31.913 31.700 -0.628 0.000 0.888 132 L N 5.140 126.295 121.223 -0.114 0.000 2.051 132 L HA -0.225 4.115 4.340 0.000 0.000 0.214 132 L C 1.817 178.672 176.870 -0.025 0.000 1.076 132 L CA 2.160 56.991 54.840 -0.015 0.000 0.758 132 L CB -1.584 40.501 42.059 0.043 0.000 0.890 132 L HN 0.444 nan 8.230 nan 0.000 0.433 133 F N -1.265 118.676 119.950 -0.015 0.000 2.216 133 F HA -0.073 4.454 4.527 0.000 0.000 0.300 133 F C 2.206 178.009 175.800 0.004 0.000 1.085 133 F CA 0.894 58.881 58.000 -0.023 0.000 1.326 133 F CB -0.887 38.098 39.000 -0.025 0.000 1.027 133 F HN -0.061 nan 8.300 nan 0.000 0.497 134 R N 0.879 121.028 120.500 -0.585 0.000 2.073 134 R HA -0.015 4.325 4.340 0.000 0.000 0.229 134 R C 2.245 178.487 176.300 -0.096 0.000 1.120 134 R CA 1.160 57.069 56.100 -0.318 0.000 0.967 134 R CB -1.301 28.729 30.300 -0.449 0.000 0.862 134 R HN 0.403 nan 8.270 nan 0.000 0.436 135 L N 1.225 122.397 121.223 -0.085 0.000 2.083 135 L HA -0.094 4.246 4.340 0.000 0.000 0.209 135 L C 2.141 179.073 176.870 0.103 0.000 1.083 135 L CA 1.468 56.324 54.840 0.027 0.000 0.752 135 L CB -0.545 41.552 42.059 0.063 0.000 0.899 135 L HN 0.096 nan 8.230 nan 0.000 0.433 136 L N -1.006 120.275 121.223 0.096 0.000 1.994 136 L HA -0.198 4.142 4.340 0.000 0.000 0.208 136 L C 2.635 179.600 176.870 0.159 0.000 1.071 136 L CA 1.348 56.261 54.840 0.123 0.000 0.745 136 L CB -0.718 41.342 42.059 0.003 0.000 0.892 136 L HN 0.389 nan 8.230 nan 0.000 0.431 137 A N -0.397 122.486 122.820 0.104 0.000 1.908 137 A HA -0.271 4.049 4.320 0.000 0.000 0.218 137 A C 2.088 179.753 177.584 0.134 0.000 1.181 137 A CA 1.916 54.020 52.037 0.111 0.000 0.627 137 A CB -0.552 18.512 19.000 0.108 0.000 0.818 137 A HN 0.476 nan 8.150 nan 0.000 0.445 138 E N -0.612 119.651 120.200 0.105 0.000 2.023 138 E HA -0.231 4.119 4.350 0.000 0.000 0.196 138 E C 2.294 178.958 176.600 0.105 0.000 1.003 138 E CA 1.442 57.894 56.400 0.086 0.000 0.809 138 E CB -0.209 29.526 29.700 0.058 0.000 0.755 138 E HN 0.556 nan 8.360 nan 0.000 0.449 139 R N -0.302 120.281 120.500 0.139 0.000 2.170 139 R HA -0.153 4.188 4.340 0.000 0.000 0.242 139 R C 1.678 178.003 176.300 0.043 0.000 1.145 139 R CA 1.263 57.430 56.100 0.111 0.000 0.984 139 R CB -0.228 30.178 30.300 0.176 0.000 0.869 139 R HN 0.283 nan 8.270 nan 0.000 0.455 140 H N -1.385 117.717 119.070 0.053 0.000 2.551 140 H HA 0.220 4.776 4.556 0.000 0.000 0.271 140 H C 0.783 176.133 175.328 0.037 0.000 0.984 140 H CA 0.552 56.626 56.048 0.043 0.000 1.164 140 H CB 0.876 30.665 29.762 0.045 0.000 1.437 140 H HN 0.361 nan 8.280 nan 0.000 0.550 141 G N 1.004 109.879 108.800 0.125 0.000 2.298 141 G HA2 -0.185 3.776 3.960 0.000 0.000 0.287 141 G HA3 -0.185 3.776 3.960 0.000 0.000 0.287 141 G C 0.093 175.046 174.900 0.088 0.000 1.075 141 G CA 0.521 45.670 45.100 0.082 0.000 0.960 141 G HN 0.559 nan 8.290 nan 0.000 0.502 142 V N -4.936 115.039 119.914 0.101 0.000 3.182 142 V HA 0.941 5.061 4.120 0.000 0.000 0.308 142 V C -0.501 175.640 176.094 0.078 0.000 1.240 142 V CA -1.929 60.422 62.300 0.084 0.000 1.063 142 V CB 2.117 33.993 31.823 0.089 0.000 1.076 142 V HN 0.119 nan 8.190 nan 0.000 0.446 143 K N 1.615 122.057 120.400 0.070 0.000 2.185 143 K HA 0.804 5.124 4.320 0.000 0.000 0.269 143 K C 0.115 176.768 176.600 0.089 0.000 0.987 143 K CA 0.037 56.368 56.287 0.074 0.000 0.865 143 K CB 1.551 34.088 32.500 0.061 0.000 1.090 143 K HN 1.174 nan 8.250 nan 0.000 0.450 144 A N 2.918 125.813 122.820 0.124 0.000 2.366 144 A HA 0.222 4.543 4.320 0.000 0.000 0.249 144 A C 0.138 177.795 177.584 0.121 0.000 1.084 144 A CA -0.268 51.868 52.037 0.166 0.000 0.794 144 A CB 0.160 19.367 19.000 0.344 0.000 1.034 144 A HN 0.703 nan 8.150 nan 0.000 0.491 145 N N 1.264 120.003 118.700 0.065 0.000 2.531 145 N HA 0.283 5.023 4.740 0.000 0.000 0.268 145 N C -2.272 173.190 175.510 -0.079 0.000 1.023 145 N CA -1.919 51.142 53.050 0.018 0.000 0.896 145 N CB 1.884 40.386 38.487 0.026 0.000 1.233 145 N HN 0.266 nan 8.380 nan 0.000 0.512 146 P HA -0.077 nan 4.420 nan 0.000 0.231 146 P C 0.072 177.263 177.300 -0.183 0.000 1.158 146 P CA 0.492 63.424 63.100 -0.280 0.000 0.763 146 P CB 0.455 32.069 31.700 -0.144 0.000 0.805 147 R N 0.900 121.354 120.500 -0.076 0.000 2.196 147 R HA 0.388 4.728 4.340 0.000 0.000 0.340 147 R C -1.039 175.304 176.300 0.071 0.000 1.043 147 R CA -0.317 55.779 56.100 -0.006 0.000 0.883 147 R CB 0.546 30.852 30.300 0.010 0.000 1.078 147 R HN -0.126 nan 8.270 nan 0.000 0.462 148 V N 6.264 126.217 119.914 0.065 0.000 2.495 148 V HA 0.268 4.389 4.120 0.000 0.000 0.298 148 V C -0.209 175.923 176.094 0.063 0.000 1.031 148 V CA -0.947 61.404 62.300 0.084 0.000 0.871 148 V CB 1.452 33.269 31.823 -0.009 0.000 0.988 148 V HN 0.604 nan 8.190 nan 0.000 0.432 149 F N 6.734 126.617 119.950 -0.112 0.000 2.484 149 F HA 0.580 5.107 4.527 0.000 0.000 0.360 149 F C 0.031 175.723 175.800 -0.180 0.000 1.101 149 F CA -0.001 57.731 58.000 -0.445 0.000 1.251 149 F CB 0.908 39.712 39.000 -0.328 0.000 1.132 149 F HN 0.405 nan 8.300 nan 0.000 0.570 150 V N 4.531 123.789 119.914 -1.093 0.000 2.925 150 V HA 0.610 4.730 4.120 0.000 0.000 0.311 150 V C -1.545 174.070 176.094 -0.798 0.000 1.104 150 V CA -1.035 60.825 62.300 -0.733 0.000 0.954 150 V CB 1.100 32.825 31.823 -0.164 0.000 1.022 150 V HN 0.902 nan 8.190 nan 0.000 0.427 151 Y N 1.773 121.676 120.300 -0.662 0.000 2.536 151 Y HA 0.968 5.518 4.550 0.000 0.000 0.347 151 Y C -0.088 175.428 175.900 -0.639 0.000 1.000 151 Y CA -1.046 56.724 58.100 -0.550 0.000 1.051 151 Y CB 1.780 39.920 38.460 -0.533 0.000 1.259 151 Y HN 1.062 nan 8.280 nan 0.000 0.468 152 A N 2.275 124.609 122.820 -0.809 0.000 2.289 152 A HA 0.793 5.113 4.320 0.000 0.000 0.298 152 A C -0.477 176.654 177.584 -0.755 0.000 1.208 152 A CA -0.206 51.104 52.037 -1.211 0.000 0.845 152 A CB -0.365 17.591 19.000 -1.740 0.000 1.125 152 A HN 1.303 nan 8.150 nan 0.000 0.517 153 A N 2.315 124.742 122.820 -0.654 0.000 2.303 153 A HA 0.849 5.169 4.320 0.000 0.000 0.320 153 A C 0.546 178.098 177.584 -0.053 0.000 1.192 153 A CA 0.258 52.169 52.037 -0.210 0.000 0.821 153 A CB 0.821 19.782 19.000 -0.064 0.000 1.188 153 A HN 2.023 nan 8.150 nan 0.000 0.492 154 G N 0.409 109.203 108.800 -0.010 0.000 2.929 154 G HA2 0.547 4.507 3.960 0.000 0.000 0.123 154 G HA3 0.547 4.507 3.960 0.000 0.000 0.123 154 G C 0.642 175.534 174.900 -0.014 0.000 1.212 154 G CA 0.625 45.823 45.100 0.163 0.000 1.238 154 G HN 2.179 nan 8.290 nan 0.000 0.617 155 G N -0.512 108.335 108.800 0.079 0.000 2.295 155 G HA2 -0.223 3.738 3.960 0.000 0.000 0.287 155 G HA3 -0.223 3.738 3.960 0.000 0.000 0.287 155 G C 0.146 174.934 174.900 -0.187 0.000 1.055 155 G CA 0.808 45.873 45.100 -0.057 0.000 0.922 155 G HN 0.739 nan 8.290 nan 0.000 0.503 156 Y N -1.447 118.806 120.300 -0.078 0.000 2.281 156 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 156 Y C 1.049 176.909 175.900 -0.066 0.000 1.304 156 Y CA -0.372 57.694 58.100 -0.057 0.000 1.465 156 Y CB 0.522 38.988 38.460 0.010 0.000 1.350 156 Y HN 0.227 nan 8.280 nan 0.000 0.575 157 Y N 0.919 121.397 120.300 0.298 0.000 2.336 157 Y HA 0.250 4.800 4.550 0.001 0.000 0.335 157 Y C -0.637 175.433 175.900 0.283 0.000 1.046 157 Y CA -0.314 57.923 58.100 0.228 0.000 1.198 157 Y CB 0.278 38.844 38.460 0.176 0.000 1.182 157 Y HN 0.415 nan 8.280 nan 0.000 0.502 158 Y N 5.217 125.652 120.300 0.225 0.000 2.477 158 Y HA 0.453 5.003 4.550 0.001 0.000 0.347 158 Y C -2.446 173.523 175.900 0.114 0.000 0.981 158 Y CA -3.063 55.119 58.100 0.138 0.000 1.033 158 Y CB 1.965 40.470 38.460 0.075 0.000 1.245 158 Y HN 0.419 nan 8.280 nan 0.000 0.455 159 P HA 0.145 nan 4.420 nan 0.000 0.262 159 P C 0.480 177.826 177.300 0.076 0.000 1.199 159 P CA 1.501 64.557 63.100 -0.074 0.000 0.763 159 P CB 0.574 32.155 31.700 -0.199 0.000 0.790 160 G N 2.418 111.278 108.800 0.100 0.000 2.159 160 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 160 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 160 G C 0.159 175.142 174.900 0.138 0.000 0.977 160 G CA 0.098 45.264 45.100 0.110 0.000 0.652 160 G HN 0.715 nan 8.290 nan 0.000 0.531 161 K N 0.800 121.310 120.400 0.183 0.000 2.276 161 K HA 0.561 4.881 4.320 0.000 0.000 0.285 161 K C 0.974 177.638 176.600 0.106 0.000 1.062 161 K CA 0.217 56.594 56.287 0.150 0.000 0.918 161 K CB 0.276 32.896 32.500 0.201 0.000 1.055 161 K HN 0.291 nan 8.250 nan 0.000 0.477 162 G N 2.665 111.505 108.800 0.065 0.000 2.705 162 G HA2 0.223 4.183 3.960 0.000 0.000 0.299 162 G HA3 0.223 4.183 3.960 0.000 0.000 0.299 162 G C 0.825 175.742 174.900 0.029 0.000 1.315 162 G CA -0.778 44.353 45.100 0.051 0.000 1.045 162 G HN 0.634 nan 8.290 nan 0.000 0.517 163 L N 0.372 121.609 121.223 0.023 0.000 2.081 163 L HA -0.188 4.153 4.340 0.000 0.000 0.212 163 L C 3.286 180.151 176.870 -0.007 0.000 1.080 163 L CA 1.907 56.751 54.840 0.006 0.000 0.754 163 L CB -0.671 41.392 42.059 0.007 0.000 0.893 163 L HN 0.679 nan 8.230 nan 0.000 0.433 164 S N 0.257 115.955 115.700 -0.005 0.000 2.359 164 S HA -0.294 4.176 4.470 0.000 0.000 0.222 164 S C 1.945 176.527 174.600 -0.029 0.000 1.038 164 S CA 1.623 59.814 58.200 -0.015 0.000 1.051 164 S CB -0.645 62.550 63.200 -0.009 0.000 0.944 164 S HN 0.331 nan 8.310 nan 0.000 0.433 165 M N 1.040 120.624 119.600 -0.027 0.000 2.117 165 M HA 0.036 4.516 4.480 0.000 0.000 0.262 165 M C 2.455 178.715 176.300 -0.066 0.000 1.065 165 M CA 1.335 56.605 55.300 -0.050 0.000 1.114 165 M CB -0.585 31.991 32.600 -0.041 0.000 1.361 165 M HN 0.318 nan 8.290 nan 0.000 0.408 166 L N 0.015 121.211 121.223 -0.044 0.000 1.990 166 L HA -0.304 4.036 4.340 0.000 0.000 0.213 166 L C 2.813 179.644 176.870 -0.066 0.000 1.072 166 L CA 1.627 56.436 54.840 -0.051 0.000 0.755 166 L CB -0.362 41.675 42.059 -0.037 0.000 0.889 166 L HN 0.305 nan 8.230 nan 0.000 0.432 167 R N -0.514 119.953 120.500 -0.055 0.000 2.096 167 R HA -0.184 4.156 4.340 0.000 0.000 0.240 167 R C 2.122 178.372 176.300 -0.083 0.000 1.139 167 R CA 1.560 57.626 56.100 -0.056 0.000 0.952 167 R CB -1.012 29.263 30.300 -0.041 0.000 0.854 167 R HN 0.558 nan 8.270 nan 0.000 0.436 168 G N 1.014 109.758 108.800 -0.093 0.000 2.459 168 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 168 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 168 G C 1.298 176.081 174.900 -0.196 0.000 1.183 168 G CA 0.965 45.993 45.100 -0.120 0.000 0.776 168 G HN 0.478 nan 8.290 nan 0.000 0.552 169 E N -0.368 119.693 120.200 -0.231 0.000 2.049 169 E HA -0.223 4.127 4.350 0.000 0.000 0.198 169 E C 2.572 178.803 176.600 -0.615 0.000 1.007 169 E CA 1.527 57.681 56.400 -0.411 0.000 0.809 169 E CB -0.179 29.358 29.700 -0.273 0.000 0.749 169 E HN 0.278 nan 8.360 nan 0.000 0.450 170 M N 0.418 119.853 119.600 -0.275 0.000 2.080 170 M HA -0.147 4.333 4.480 0.000 0.000 0.260 170 M C 2.442 178.682 176.300 -0.101 0.000 1.068 170 M CA 1.487 56.733 55.300 -0.090 0.000 1.109 170 M CB -1.242 31.360 32.600 0.004 0.000 1.342 170 M HN 0.072 nan 8.290 nan 0.000 0.405 171 R N 0.758 121.190 120.500 -0.113 0.000 2.105 171 R HA -0.075 4.265 4.340 0.000 0.000 0.239 171 R C 2.181 178.424 176.300 -0.094 0.000 1.135 171 R CA 2.066 58.123 56.100 -0.072 0.000 0.967 171 R CB -1.433 28.826 30.300 -0.068 0.000 0.861 171 R HN 0.429 nan 8.270 nan 0.000 0.442 172 G N -0.862 107.812 108.800 -0.210 0.000 2.442 172 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 172 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 172 G C 0.979 175.817 174.900 -0.104 0.000 1.141 172 G CA 1.084 46.056 45.100 -0.213 0.000 0.763 172 G HN 0.376 nan 8.290 nan 0.000 0.554 173 Y N 0.120 120.427 120.300 0.012 0.000 2.163 173 Y HA 0.067 4.617 4.550 0.000 0.000 0.288 173 Y C 2.727 178.722 175.900 0.160 0.000 1.136 173 Y CA 0.211 58.352 58.100 0.069 0.000 1.147 173 Y CB -0.954 37.466 38.460 -0.066 0.000 0.987 173 Y HN 0.044 nan 8.280 nan 0.000 0.509 174 L N 0.186 121.539 121.223 0.217 0.000 2.079 174 L HA -0.223 4.117 4.340 0.000 0.000 0.210 174 L C 1.858 178.781 176.870 0.089 0.000 1.081 174 L CA 1.717 56.640 54.840 0.138 0.000 0.752 174 L CB -0.908 41.193 42.059 0.070 0.000 0.896 174 L HN 0.147 nan 8.230 nan 0.000 0.433 175 D N -0.519 119.919 120.400 0.063 0.000 2.221 175 D HA -0.158 4.482 4.640 0.000 0.000 0.204 175 D C 2.019 178.339 176.300 0.033 0.000 0.982 175 D CA 0.959 54.977 54.000 0.029 0.000 0.857 175 D CB -0.064 40.740 40.800 0.006 0.000 0.934 175 D HN 0.296 nan 8.370 nan 0.000 0.475 176 R N -0.944 119.608 120.500 0.086 0.000 2.359 176 R HA 0.243 4.583 4.340 0.000 0.000 0.231 176 R C 1.095 177.323 176.300 -0.120 0.000 0.913 176 R CA 0.439 56.562 56.100 0.038 0.000 1.075 176 R CB 0.650 31.046 30.300 0.160 0.000 1.087 176 R HN 0.169 nan 8.270 nan 0.000 0.515 177 G N -0.412 108.332 108.800 -0.093 0.000 2.195 177 G HA2 -0.276 3.685 3.960 0.000 0.000 0.224 177 G HA3 -0.276 3.685 3.960 0.000 0.000 0.224 177 G C -0.239 174.525 174.900 -0.227 0.000 0.990 177 G CA -0.543 44.442 45.100 -0.192 0.000 0.639 177 G HN 0.233 nan 8.290 nan 0.000 0.514 178 Y N 1.474 121.752 120.300 -0.037 0.000 2.411 178 Y HA 0.373 4.923 4.550 0.001 0.000 0.333 178 Y C 1.534 177.406 175.900 -0.047 0.000 1.186 178 Y CA 0.531 58.587 58.100 -0.073 0.000 1.381 178 Y CB 0.577 38.982 38.460 -0.092 0.000 1.273 178 Y HN 0.375 nan 8.280 nan 0.000 0.546 179 N N -0.301 118.453 118.700 0.091 0.000 2.235 179 N HA 0.349 5.089 4.740 0.000 0.000 0.231 179 N C -1.351 174.132 175.510 -0.044 0.000 1.177 179 N CA -0.042 53.031 53.050 0.038 0.000 0.874 179 N CB 0.673 39.193 38.487 0.055 0.000 1.097 179 N HN 0.258 nan 8.380 nan 0.000 0.518 180 V N 1.304 121.176 119.914 -0.071 0.000 2.752 180 V HA 0.330 4.450 4.120 0.000 0.000 0.302 180 V C -0.521 175.446 176.094 -0.212 0.000 1.133 180 V CA -0.866 61.278 62.300 -0.260 0.000 0.919 180 V CB 1.893 33.431 31.823 -0.475 0.000 1.026 180 V HN 0.161 nan 8.190 nan 0.000 0.429 181 V N 1.971 121.752 119.914 -0.223 0.000 3.113 181 V HA 0.848 4.968 4.120 0.000 0.000 0.316 181 V C -0.740 175.227 176.094 -0.212 0.000 1.125 181 V CA -0.998 61.188 62.300 -0.190 0.000 1.026 181 V CB 2.240 34.025 31.823 -0.064 0.000 1.080 181 V HN 0.868 nan 8.190 nan 0.000 0.444 182 K N 2.199 122.510 120.400 -0.148 0.000 2.501 182 K HA 0.763 5.083 4.320 0.000 0.000 0.252 182 K C -1.029 175.525 176.600 -0.077 0.000 0.934 182 K CA -0.776 55.438 56.287 -0.122 0.000 0.797 182 K CB 2.155 34.634 32.500 -0.034 0.000 1.270 182 K HN 1.063 nan 8.250 nan 0.000 0.431 183 M N 1.316 120.867 119.600 -0.081 0.000 2.644 183 M HA 0.592 5.072 4.480 0.000 0.000 0.304 183 M C -1.062 175.159 176.300 -0.131 0.000 1.215 183 M CA -1.053 54.175 55.300 -0.121 0.000 0.871 183 M CB 1.871 34.407 32.600 -0.106 0.000 1.740 183 M HN 0.150 nan 8.290 nan 0.000 0.464 184 K N 2.837 123.091 120.400 -0.243 0.000 2.174 184 K HA 0.690 5.010 4.320 0.000 0.000 0.275 184 K C -0.382 176.169 176.600 -0.081 0.000 1.015 184 K CA -0.266 55.914 56.287 -0.179 0.000 0.933 184 K CB 1.175 33.518 32.500 -0.262 0.000 1.025 184 K HN 0.899 nan 8.250 nan 0.000 0.463 185 I N -4.123 116.517 120.570 0.117 0.000 3.174 185 I HA 0.647 4.817 4.170 0.000 0.000 0.313 185 I C 0.692 176.992 176.117 0.306 0.000 1.155 185 I CA -0.898 60.571 61.300 0.282 0.000 0.977 185 I CB 2.095 40.265 38.000 0.282 0.000 1.248 185 I HN 0.618 nan 8.210 nan 0.000 0.453 186 G N 1.348 110.386 108.800 0.397 0.000 2.176 186 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 186 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 186 G C 0.731 175.774 174.900 0.239 0.000 0.979 186 G CA 0.188 45.513 45.100 0.374 0.000 0.641 186 G HN 1.426 nan 8.290 nan 0.000 0.530 187 G N -0.567 108.326 108.800 0.155 0.000 3.434 187 G HA2 0.779 4.739 3.960 0.000 0.000 0.258 187 G HA3 0.779 4.739 3.960 0.000 0.000 0.258 187 G C 0.289 174.824 174.900 -0.607 0.000 1.128 187 G CA 1.517 46.333 45.100 -0.474 0.000 0.792 187 G HN 1.799 nan 8.290 nan 0.000 0.539 188 A N -0.488 122.274 122.820 -0.096 0.000 2.566 188 A HA 0.756 5.076 4.320 0.000 0.000 0.290 188 A C -3.093 174.578 177.584 0.144 0.000 1.071 188 A CA -1.060 50.981 52.037 0.007 0.000 0.658 188 A CB 0.444 19.498 19.000 0.091 0.000 1.285 188 A HN -0.014 nan 8.150 nan 0.000 0.427 189 P HA 0.086 nan 4.420 nan 0.000 0.266 189 P C 1.056 178.410 177.300 0.091 0.000 1.186 189 P CA 0.015 63.164 63.100 0.083 0.000 0.767 189 P CB 0.406 32.130 31.700 0.040 0.000 0.820 190 I N 1.446 122.011 120.570 -0.009 0.000 2.335 190 I HA -0.286 3.884 4.170 0.000 0.000 0.251 190 I C 1.895 177.917 176.117 -0.158 0.000 1.129 190 I CA 1.725 62.871 61.300 -0.257 0.000 1.402 190 I CB 0.042 37.697 38.000 -0.576 0.000 1.069 190 I HN 0.340 nan 8.210 nan 0.000 0.424 191 E N 1.374 121.531 120.200 -0.072 0.000 2.028 191 E HA -0.315 4.036 4.350 0.000 0.000 0.191 191 E C 2.067 178.672 176.600 0.009 0.000 0.988 191 E CA 1.953 58.333 56.400 -0.033 0.000 0.799 191 E CB -0.362 29.328 29.700 -0.018 0.000 0.755 191 E HN 0.565 nan 8.360 nan 0.000 0.447 192 E N -0.374 119.849 120.200 0.038 0.000 2.209 192 E HA -0.224 4.127 4.350 0.000 0.000 0.196 192 E C 1.127 177.786 176.600 0.099 0.000 0.993 192 E CA 1.415 57.857 56.400 0.070 0.000 0.819 192 E CB -0.042 29.713 29.700 0.091 0.000 0.745 192 E HN 0.286 nan 8.360 nan 0.000 0.477 193 D N -0.099 120.373 120.400 0.121 0.000 2.162 193 D HA -0.116 4.524 4.640 0.000 0.000 0.203 193 D C 1.922 178.257 176.300 0.058 0.000 0.967 193 D CA 0.556 54.651 54.000 0.159 0.000 0.840 193 D CB -0.218 40.764 40.800 0.304 0.000 0.972 193 D HN 0.149 nan 8.370 nan 0.000 0.482 194 R N 0.208 120.715 120.500 0.013 0.000 2.117 194 R HA -0.145 4.196 4.340 0.000 0.000 0.243 194 R C 2.074 178.345 176.300 -0.049 0.000 1.143 194 R CA 1.096 57.180 56.100 -0.027 0.000 0.968 194 R CB 0.022 30.335 30.300 0.021 0.000 0.863 194 R HN 0.084 nan 8.270 nan 0.000 0.444 195 M N 0.105 119.702 119.600 -0.006 0.000 2.059 195 M HA -0.144 4.337 4.480 0.000 0.000 0.259 195 M C 2.232 178.518 176.300 -0.023 0.000 1.072 195 M CA 1.735 57.033 55.300 -0.004 0.000 1.117 195 M CB -1.059 31.553 32.600 0.021 0.000 1.320 195 M HN 0.135 nan 8.290 nan 0.000 0.408 196 R N 0.345 120.843 120.500 -0.003 0.000 2.103 196 R HA -0.131 4.209 4.340 0.000 0.000 0.242 196 R C 2.169 178.430 176.300 -0.063 0.000 1.142 196 R CA 1.462 57.550 56.100 -0.019 0.000 0.960 196 R CB -0.643 29.658 30.300 0.002 0.000 0.858 196 R HN 0.400 nan 8.270 nan 0.000 0.439 197 I N 0.458 120.968 120.570 -0.100 0.000 2.252 197 I HA -0.225 3.946 4.170 0.000 0.000 0.245 197 I C 1.954 177.929 176.117 -0.237 0.000 1.102 197 I CA 1.397 62.585 61.300 -0.186 0.000 1.385 197 I CB -0.354 37.469 38.000 -0.294 0.000 1.064 197 I HN 0.225 nan 8.210 nan 0.000 0.414 198 E N 1.179 121.243 120.200 -0.227 0.000 2.152 198 E HA -0.131 4.219 4.350 0.000 0.000 0.192 198 E C 2.388 178.944 176.600 -0.073 0.000 0.983 198 E CA 1.051 57.357 56.400 -0.157 0.000 0.818 198 E CB -0.119 29.537 29.700 -0.074 0.000 0.758 198 E HN 0.490 nan 8.360 nan 0.000 0.467 199 A N 1.121 123.906 122.820 -0.058 0.000 1.865 199 A HA -0.173 4.147 4.320 0.000 0.000 0.217 199 A C 2.518 180.079 177.584 -0.038 0.000 1.191 199 A CA 1.404 53.420 52.037 -0.035 0.000 0.623 199 A CB -0.787 18.196 19.000 -0.027 0.000 0.826 199 A HN 0.118 nan 8.150 nan 0.000 0.444 200 V N -0.391 119.492 119.914 -0.051 0.000 2.358 200 V HA -0.199 3.921 4.120 0.000 0.000 0.246 200 V C 2.485 178.556 176.094 -0.038 0.000 1.047 200 V CA 1.712 63.985 62.300 -0.044 0.000 1.035 200 V CB -0.775 31.018 31.823 -0.050 0.000 0.658 200 V HN 0.475 nan 8.190 nan 0.000 0.452 201 L N 0.264 121.455 121.223 -0.053 0.000 2.042 201 L HA -0.179 4.161 4.340 0.000 0.000 0.210 201 L C 2.479 179.346 176.870 -0.006 0.000 1.076 201 L CA 2.222 57.044 54.840 -0.029 0.000 0.749 201 L CB -1.038 40.994 42.059 -0.044 0.000 0.893 201 L HN 0.517 nan 8.230 nan 0.000 0.432 202 E N -0.250 119.944 120.200 -0.010 0.000 2.023 202 E HA -0.289 4.061 4.350 0.000 0.000 0.196 202 E C 2.120 178.718 176.600 -0.002 0.000 1.003 202 E CA 1.646 58.046 56.400 0.001 0.000 0.809 202 E CB -0.209 29.489 29.700 -0.003 0.000 0.755 202 E HN 0.382 nan 8.360 nan 0.000 0.449 203 E N 0.558 120.752 120.200 -0.010 0.000 2.097 203 E HA -0.193 4.157 4.350 0.000 0.000 0.196 203 E C 2.082 178.678 176.600 -0.006 0.000 1.000 203 E CA 2.092 58.485 56.400 -0.012 0.000 0.804 203 E CB -0.511 29.177 29.700 -0.020 0.000 0.740 203 E HN 0.667 nan 8.360 nan 0.000 0.454 204 I N -3.671 116.897 120.570 -0.004 0.000 3.059 204 I HA 0.251 4.421 4.170 0.000 0.000 0.270 204 I C 1.700 177.821 176.117 0.007 0.000 1.238 204 I CA 0.598 61.900 61.300 0.003 0.000 1.478 204 I CB -0.664 37.337 38.000 0.001 0.000 1.097 204 I HN 0.206 nan 8.210 nan 0.000 0.455 205 G N 2.973 111.778 108.800 0.009 0.000 2.690 205 G HA2 -0.408 3.553 3.960 0.000 0.000 0.334 205 G HA3 -0.408 3.553 3.960 0.000 0.000 0.334 205 G C 0.759 175.670 174.900 0.019 0.000 1.250 205 G CA 1.006 46.115 45.100 0.015 0.000 0.994 205 G HN 0.544 nan 8.290 nan 0.000 0.549 206 K N 0.940 121.351 120.400 0.018 0.000 2.399 206 K HA 0.219 4.539 4.320 0.000 0.000 0.204 206 K C 0.626 177.237 176.600 0.018 0.000 1.023 206 K CA 0.271 56.570 56.287 0.021 0.000 1.127 206 K CB 0.551 33.063 32.500 0.021 0.000 0.856 206 K HN 0.367 nan 8.250 nan 0.000 0.514 207 D N 0.765 121.173 120.400 0.014 0.000 2.350 207 D HA 0.090 4.731 4.640 0.000 0.000 0.213 207 D C 0.203 176.511 176.300 0.012 0.000 1.031 207 D CA 0.341 54.349 54.000 0.014 0.000 0.861 207 D CB 0.796 41.603 40.800 0.013 0.000 0.926 207 D HN 0.191 nan 8.370 nan 0.000 0.520 208 A N 0.057 122.879 122.820 0.004 0.000 2.601 208 A HA 0.511 4.832 4.320 0.000 0.000 0.291 208 A C -1.386 176.177 177.584 -0.036 0.000 1.075 208 A CA -0.718 51.308 52.037 -0.018 0.000 0.671 208 A CB 1.504 20.498 19.000 -0.010 0.000 1.277 208 A HN -0.096 nan 8.150 nan 0.000 0.417 209 Q N -0.327 119.412 119.800 -0.101 0.000 2.301 209 Q HA 0.645 4.985 4.340 0.000 0.000 0.267 209 Q C -1.364 174.549 176.000 -0.144 0.000 1.035 209 Q CA -0.865 54.883 55.803 -0.092 0.000 0.856 209 Q CB 2.584 31.263 28.738 -0.098 0.000 1.337 209 Q HN 0.657 nan 8.270 nan 0.000 0.450 210 L N 1.174 122.359 121.223 -0.063 0.000 2.325 210 L HA 0.799 5.139 4.340 0.000 0.000 0.278 210 L C -1.488 175.324 176.870 -0.098 0.000 1.023 210 L CA -0.232 54.552 54.840 -0.093 0.000 0.811 210 L CB 1.638 43.669 42.059 -0.048 0.000 1.249 210 L HN 0.703 nan 8.230 nan 0.000 0.431 211 A N 4.568 127.252 122.820 -0.227 0.000 2.355 211 A HA 0.764 5.084 4.320 0.000 0.000 0.317 211 A C -1.055 176.462 177.584 -0.112 0.000 1.094 211 A CA -0.326 51.517 52.037 -0.323 0.000 0.764 211 A CB 1.520 19.881 19.000 -1.065 0.000 1.230 211 A HN 1.019 nan 8.150 nan 0.000 0.448 212 V N -0.453 119.506 119.914 0.075 0.000 2.667 212 V HA 0.822 4.943 4.120 0.000 0.000 0.308 212 V C -0.964 175.284 176.094 0.257 0.000 1.048 212 V CA -0.707 61.673 62.300 0.133 0.000 0.928 212 V CB 1.834 33.736 31.823 0.131 0.000 1.004 212 V HN 0.798 nan 8.190 nan 0.000 0.444 213 D N 2.672 123.175 120.400 0.171 0.000 2.620 213 D HA 0.671 5.311 4.640 0.000 0.000 0.252 213 D C 0.368 176.697 176.300 0.048 0.000 1.207 213 D CA 0.019 54.115 54.000 0.159 0.000 0.884 213 D CB 2.098 42.995 40.800 0.162 0.000 1.262 213 D HN 0.844 nan 8.370 nan 0.000 0.552 214 A N 3.748 126.533 122.820 -0.059 0.000 2.275 214 A HA 0.103 4.424 4.320 0.000 0.000 0.212 214 A C 0.953 178.368 177.584 -0.282 0.000 1.201 214 A CA -0.069 51.752 52.037 -0.360 0.000 0.843 214 A CB -0.368 18.055 19.000 -0.962 0.000 0.873 214 A HN 0.745 nan 8.150 nan 0.000 0.492 215 N N -1.078 117.563 118.700 -0.098 0.000 2.708 215 N HA -0.220 4.521 4.740 0.000 0.000 0.249 215 N C 0.838 176.331 175.510 -0.027 0.000 1.097 215 N CA 1.231 54.272 53.050 -0.014 0.000 0.710 215 N CB -1.498 37.055 38.487 0.110 0.000 1.032 215 N HN 1.324 nan 8.380 nan 0.000 0.551 216 G N -0.088 108.635 108.800 -0.128 0.000 2.225 216 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 216 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 216 G C 0.861 175.809 174.900 0.080 0.000 1.024 216 G CA 1.071 46.122 45.100 -0.081 0.000 0.784 216 G HN 0.564 nan 8.290 nan 0.000 0.507 217 R N -0.777 119.694 120.500 -0.049 0.000 2.173 217 R HA 0.302 4.642 4.340 0.000 0.000 0.208 217 R C 0.984 177.346 176.300 0.102 0.000 1.035 217 R CA 0.249 56.356 56.100 0.011 0.000 1.004 217 R CB -0.168 30.086 30.300 -0.077 0.000 0.917 217 R HN 0.267 nan 8.270 nan 0.000 0.462 218 F N 1.551 121.500 119.950 -0.002 0.000 2.418 218 F HA 0.225 4.752 4.527 -0.000 0.000 0.341 218 F C 0.764 176.565 175.800 0.001 0.000 1.120 218 F CA -1.700 56.291 58.000 -0.015 0.000 1.232 218 F CB -0.093 38.891 39.000 -0.027 0.000 1.175 218 F HN 0.098 nan 8.300 nan 0.000 0.569 219 N N 1.160 119.985 118.700 0.209 0.000 2.448 219 N HA 0.253 4.993 4.740 0.000 0.000 0.274 219 N C 0.765 176.336 175.510 0.101 0.000 1.239 219 N CA -0.686 52.431 53.050 0.111 0.000 0.982 219 N CB 0.102 38.628 38.487 0.065 0.000 1.199 219 N HN 0.448 nan 8.380 nan 0.000 0.576 220 L N -0.250 121.013 121.223 0.066 0.000 1.990 220 L HA -0.132 4.208 4.340 0.000 0.000 0.213 220 L C 1.849 178.730 176.870 0.019 0.000 1.072 220 L CA 1.933 56.807 54.840 0.057 0.000 0.755 220 L CB -0.977 41.113 42.059 0.052 0.000 0.889 220 L HN 0.698 nan 8.230 nan 0.000 0.432 221 E N -1.323 118.874 120.200 -0.004 0.000 2.077 221 E HA -0.204 4.146 4.350 0.000 0.000 0.193 221 E C 1.949 178.513 176.600 -0.059 0.000 0.989 221 E CA 1.808 58.179 56.400 -0.047 0.000 0.800 221 E CB -0.232 29.446 29.700 -0.037 0.000 0.746 221 E HN 0.564 nan 8.360 nan 0.000 0.452 222 T N 0.139 114.662 114.554 -0.052 0.000 2.746 222 T HA -0.124 4.226 4.350 0.000 0.000 0.267 222 T C 1.893 176.497 174.700 -0.159 0.000 1.039 222 T CA 1.188 63.201 62.100 -0.145 0.000 1.142 222 T CB -0.539 68.188 68.868 -0.235 0.000 0.866 222 T HN 0.367 nan 8.240 nan 0.000 0.444 223 G N 1.204 110.016 108.800 0.019 0.000 2.442 223 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 223 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 223 G C 1.516 176.539 174.900 0.204 0.000 1.141 223 G CA 0.478 45.720 45.100 0.235 0.000 0.763 223 G HN 0.492 nan 8.290 nan 0.000 0.554 224 I N 1.088 121.675 120.570 0.029 0.000 2.286 224 I HA -0.086 4.084 4.170 0.000 0.000 0.245 224 I C 3.274 179.354 176.117 -0.061 0.000 1.104 224 I CA 0.742 61.974 61.300 -0.113 0.000 1.397 224 I CB -0.216 37.507 38.000 -0.462 0.000 1.072 224 I HN 0.242 nan 8.210 nan 0.000 0.417 225 A N 0.504 123.289 122.820 -0.057 0.000 1.865 225 A HA -0.265 4.055 4.320 0.000 0.000 0.217 225 A C 2.181 179.745 177.584 -0.033 0.000 1.191 225 A CA 1.650 53.646 52.037 -0.068 0.000 0.623 225 A CB -1.184 17.759 19.000 -0.097 0.000 0.826 225 A HN 0.400 nan 8.150 nan 0.000 0.444 226 Y N -0.138 120.099 120.300 -0.106 0.000 2.274 226 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 226 Y C 2.843 178.726 175.900 -0.028 0.000 1.145 226 Y CA 0.951 59.013 58.100 -0.063 0.000 1.203 226 Y CB -0.214 38.223 38.460 -0.039 0.000 0.984 226 Y HN 0.369 nan 8.280 nan 0.000 0.533 227 A N 0.217 123.173 122.820 0.227 0.000 1.877 227 A HA -0.212 4.108 4.320 0.000 0.000 0.216 227 A C 2.128 179.887 177.584 0.292 0.000 1.186 227 A CA 1.792 54.008 52.037 0.299 0.000 0.620 227 A CB -0.465 18.803 19.000 0.447 0.000 0.822 227 A HN 0.380 nan 8.150 nan 0.000 0.443 228 K N -1.148 119.354 120.400 0.170 0.000 2.147 228 K HA -0.104 4.216 4.320 0.000 0.000 0.205 228 K C 2.125 178.770 176.600 0.074 0.000 1.049 228 K CA 1.435 57.793 56.287 0.118 0.000 0.936 228 K CB -0.202 32.328 32.500 0.050 0.000 0.722 228 K HN 0.517 nan 8.250 nan 0.000 0.446 229 M N 0.501 120.131 119.600 0.051 0.000 2.160 229 M HA -0.064 4.416 4.480 0.000 0.000 0.264 229 M C 1.695 178.097 176.300 0.169 0.000 1.073 229 M CA 1.418 56.748 55.300 0.050 0.000 1.142 229 M CB -0.171 32.401 32.600 -0.046 0.000 1.358 229 M HN 0.055 nan 8.290 nan 0.000 0.422 230 L N 1.338 122.677 121.223 0.193 0.000 2.093 230 L HA -0.123 4.217 4.340 0.000 0.000 0.208 230 L C 2.630 179.718 176.870 0.362 0.000 1.085 230 L CA 1.721 56.741 54.840 0.299 0.000 0.755 230 L CB -1.159 40.937 42.059 0.061 0.000 0.904 230 L HN 0.450 nan 8.230 nan 0.000 0.435 231 R N -1.131 119.551 120.500 0.303 0.000 2.241 231 R HA -0.111 4.230 4.340 0.000 0.000 0.224 231 R C 0.915 177.203 176.300 -0.020 0.000 1.101 231 R CA 1.284 57.446 56.100 0.103 0.000 0.995 231 R CB -0.574 29.754 30.300 0.046 0.000 0.870 231 R HN 0.276 nan 8.270 nan 0.000 0.463 232 D N -0.055 120.276 120.400 -0.115 0.000 2.355 232 D HA -0.005 4.635 4.640 0.000 0.000 0.218 232 D C -0.377 175.664 176.300 -0.432 0.000 1.004 232 D CA 0.757 54.566 54.000 -0.319 0.000 0.880 232 D CB 0.079 40.595 40.800 -0.474 0.000 0.911 232 D HN 0.221 nan 8.370 nan 0.000 0.528 233 Y N 0.192 120.519 120.300 0.046 0.000 2.446 233 Y HA 0.307 4.857 4.550 0.000 0.000 0.338 233 Y C -1.717 174.218 175.900 0.059 0.000 1.055 233 Y CA -2.717 55.413 58.100 0.050 0.000 1.101 233 Y CB 1.062 39.556 38.460 0.057 0.000 1.221 233 Y HN -0.219 nan 8.280 nan 0.000 0.460 234 P HA 0.074 nan 4.420 nan 0.000 0.226 234 P C -0.775 176.634 177.300 0.181 0.000 1.783 234 P CA 0.038 63.228 63.100 0.150 0.000 0.980 234 P CB -0.271 31.499 31.700 0.117 0.000 1.967 235 L N 0.586 121.940 121.223 0.218 0.000 2.452 235 L HA 0.130 4.470 4.340 0.000 0.000 0.267 235 L C 1.792 178.828 176.870 0.277 0.000 1.188 235 L CA 0.005 54.986 54.840 0.234 0.000 0.821 235 L CB -0.811 41.416 42.059 0.281 0.000 1.102 235 L HN 0.056 nan 8.230 nan 0.000 0.470 236 F N 1.963 121.942 119.950 0.050 0.000 2.163 236 F HA 0.009 4.536 4.527 0.000 0.000 0.297 236 F C 0.176 176.155 175.800 0.298 0.000 1.094 236 F CA 0.738 58.766 58.000 0.046 0.000 1.290 236 F CB 0.258 39.114 39.000 -0.240 0.000 1.017 236 F HN 0.558 nan 8.300 nan 0.000 0.483 237 W N -1.702 119.755 121.300 0.261 0.000 3.298 237 W HA 0.339 4.999 4.660 0.000 0.000 0.302 237 W C -2.450 174.257 176.519 0.313 0.000 1.255 237 W CA -2.239 55.263 57.345 0.263 0.000 1.196 237 W CB -0.523 29.050 29.460 0.189 0.000 1.364 237 W HN -0.134 nan 8.180 nan 0.000 0.566 238 Y N 3.484 124.099 120.300 0.525 0.000 2.417 238 Y HA 0.515 5.066 4.550 0.000 0.000 0.336 238 Y C -0.295 175.713 175.900 0.180 0.000 0.961 238 Y CA -1.930 56.303 58.100 0.222 0.000 1.215 238 Y CB 0.781 39.080 38.460 -0.270 0.000 1.120 238 Y HN 0.673 nan 8.280 nan 0.000 0.499 239 E N 4.245 124.674 120.200 0.382 0.000 2.231 239 E HA 0.193 4.543 4.350 0.000 0.000 0.277 239 E C -0.529 176.017 176.600 -0.089 0.000 0.999 239 E CA -0.541 55.898 56.400 0.065 0.000 0.827 239 E CB 0.751 30.578 29.700 0.212 0.000 1.101 239 E HN 0.739 nan 8.360 nan 0.000 0.393 240 E N 2.562 122.660 120.200 -0.170 0.000 2.173 240 E HA -0.237 4.113 4.350 0.000 0.000 0.160 240 E C 0.266 176.710 176.600 -0.261 0.000 1.581 240 E CA 0.121 56.408 56.400 -0.189 0.000 0.618 240 E CB -0.615 29.007 29.700 -0.131 0.000 1.049 240 E HN 0.494 nan 8.360 nan 0.000 0.311 241 V N 1.553 121.254 119.914 -0.355 0.000 2.237 241 V HA -0.123 3.997 4.120 0.000 0.000 0.245 241 V C 1.556 177.530 176.094 -0.199 0.000 1.046 241 V CA 2.172 64.249 62.300 -0.370 0.000 1.007 241 V CB -0.467 31.097 31.823 -0.431 0.000 0.638 241 V HN 0.597 nan 8.190 nan 0.000 0.445 242 G N -1.310 107.423 108.800 -0.112 0.000 2.887 242 G HA2 0.319 4.279 3.960 0.000 0.000 0.277 242 G HA3 0.319 4.279 3.960 0.000 0.000 0.277 242 G C -1.090 173.775 174.900 -0.059 0.000 1.346 242 G CA -0.319 44.761 45.100 -0.034 0.000 1.058 242 G HN 0.236 nan 8.290 nan 0.000 0.535 243 D N -0.100 120.285 120.400 -0.026 0.000 2.571 243 D HA 0.004 4.645 4.640 0.000 0.000 0.231 243 D C -1.101 175.117 176.300 -0.136 0.000 1.133 243 D CA -0.847 53.121 54.000 -0.053 0.000 0.862 243 D CB 1.576 42.354 40.800 -0.036 0.000 1.179 243 D HN -0.107 nan 8.370 nan 0.000 0.474 244 P HA -0.104 nan 4.420 nan 0.000 0.217 244 P C 1.100 178.228 177.300 -0.286 0.000 1.148 244 P CA 1.059 64.046 63.100 -0.189 0.000 0.828 244 P CB 0.164 31.747 31.700 -0.195 0.000 0.783 245 L N -1.828 119.177 121.223 -0.363 0.000 2.607 245 L HA 0.158 4.498 4.340 0.000 0.000 0.228 245 L C 0.913 177.286 176.870 -0.830 0.000 1.123 245 L CA 0.099 54.538 54.840 -0.668 0.000 0.890 245 L CB -0.220 41.640 42.059 -0.331 0.000 1.103 245 L HN -0.149 nan 8.230 nan 0.000 0.468 246 D N -0.406 119.709 120.400 -0.474 0.000 2.631 246 D HA -0.002 4.638 4.640 0.000 0.000 0.227 246 D C 0.969 177.147 176.300 -0.204 0.000 1.146 246 D CA -0.259 53.572 54.000 -0.281 0.000 1.009 246 D CB 0.279 41.006 40.800 -0.120 0.000 1.057 246 D HN 0.113 nan 8.370 nan 0.000 0.509 247 Y N 1.123 121.442 120.300 0.030 0.000 2.256 247 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 247 Y C 2.469 178.407 175.900 0.063 0.000 1.155 247 Y CA 1.064 59.198 58.100 0.058 0.000 1.203 247 Y CB -0.802 37.734 38.460 0.127 0.000 0.980 247 Y HN 0.399 nan 8.280 nan 0.000 0.530 248 A N 0.062 122.983 122.820 0.168 0.000 1.933 248 A HA -0.148 4.172 4.320 0.000 0.000 0.218 248 A C 2.333 179.979 177.584 0.103 0.000 1.175 248 A CA 1.472 53.584 52.037 0.124 0.000 0.628 248 A CB -1.062 17.984 19.000 0.078 0.000 0.814 248 A HN 0.527 nan 8.150 nan 0.000 0.444 249 L N -0.882 120.384 121.223 0.072 0.000 1.994 249 L HA -0.251 4.089 4.340 0.000 0.000 0.208 249 L C 2.732 179.653 176.870 0.084 0.000 1.071 249 L CA 2.422 57.305 54.840 0.071 0.000 0.745 249 L CB -0.358 41.724 42.059 0.038 0.000 0.892 249 L HN 0.490 nan 8.230 nan 0.000 0.431 250 Q N 0.243 120.086 119.800 0.071 0.000 2.112 250 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 250 Q C 2.036 178.098 176.000 0.104 0.000 0.987 250 Q CA 2.499 58.344 55.803 0.069 0.000 0.858 250 Q CB -0.491 28.293 28.738 0.077 0.000 0.905 250 Q HN 0.623 nan 8.270 nan 0.000 0.420 251 A N 0.096 122.992 122.820 0.126 0.000 1.933 251 A HA -0.013 4.307 4.320 0.000 0.000 0.218 251 A C 2.276 179.934 177.584 0.123 0.000 1.175 251 A CA 1.838 53.949 52.037 0.123 0.000 0.628 251 A CB -1.118 17.961 19.000 0.131 0.000 0.814 251 A HN 0.537 nan 8.150 nan 0.000 0.444 252 A N -0.934 121.970 122.820 0.140 0.000 2.019 252 A HA 0.043 4.363 4.320 0.000 0.000 0.219 252 A C 1.908 179.648 177.584 0.260 0.000 1.164 252 A CA 1.450 53.594 52.037 0.178 0.000 0.644 252 A CB -0.419 18.698 19.000 0.195 0.000 0.805 252 A HN 0.384 nan 8.150 nan 0.000 0.449 253 L N -0.521 120.850 121.223 0.247 0.000 2.141 253 L HA -0.072 4.268 4.340 0.000 0.000 0.209 253 L C 2.864 179.916 176.870 0.303 0.000 1.094 253 L CA 1.511 56.547 54.840 0.327 0.000 0.763 253 L CB -0.995 41.187 42.059 0.205 0.000 0.908 253 L HN 0.406 nan 8.230 nan 0.000 0.437 254 A N -0.765 122.165 122.820 0.183 0.000 2.032 254 A HA -0.284 4.036 4.320 0.000 0.000 0.221 254 A C 2.316 179.930 177.584 0.049 0.000 1.165 254 A CA 1.852 53.967 52.037 0.131 0.000 0.645 254 A CB -0.583 18.464 19.000 0.079 0.000 0.807 254 A HN 0.577 nan 8.150 nan 0.000 0.453 255 E N -1.638 118.518 120.200 -0.074 0.000 2.274 255 E HA -0.116 4.235 4.350 0.000 0.000 0.194 255 E C 0.895 177.205 176.600 -0.484 0.000 0.996 255 E CA 0.989 57.171 56.400 -0.364 0.000 0.840 255 E CB -0.113 29.205 29.700 -0.637 0.000 0.772 255 E HN 0.665 nan 8.360 nan 0.000 0.491 256 F N -1.314 118.725 119.950 0.150 0.000 2.724 256 F HA 0.230 4.757 4.527 0.001 0.000 0.306 256 F C -0.085 175.872 175.800 0.261 0.000 1.100 256 F CA -0.329 57.777 58.000 0.176 0.000 1.255 256 F CB 0.618 39.731 39.000 0.187 0.000 1.072 256 F HN -0.072 nan 8.300 nan 0.000 0.589 257 Y N 1.746 122.205 120.300 0.265 0.000 2.535 257 Y HA 0.402 4.953 4.550 0.000 0.000 0.341 257 Y C -2.285 173.711 175.900 0.159 0.000 1.041 257 Y CA -2.921 55.324 58.100 0.242 0.000 1.307 257 Y CB 1.154 39.825 38.460 0.353 0.000 1.095 257 Y HN -0.145 nan 8.280 nan 0.000 0.534 258 P HA 0.015 nan 4.420 nan 0.000 0.219 258 P C 0.739 177.962 177.300 -0.128 0.000 1.150 258 P CA 0.956 64.000 63.100 -0.092 0.000 0.814 258 P CB 0.328 31.964 31.700 -0.105 0.000 0.787 259 G N 1.523 110.099 108.800 -0.374 0.000 2.594 259 G HA2 0.244 4.204 3.960 0.000 0.000 0.243 259 G HA3 0.244 4.204 3.960 0.000 0.000 0.243 259 G C -2.357 172.642 174.900 0.165 0.000 1.229 259 G CA -0.942 44.043 45.100 -0.191 0.000 0.843 259 G HN 0.041 nan 8.290 nan 0.000 0.578 260 P HA 0.015 nan 4.420 nan 0.000 0.264 260 P C -0.298 177.266 177.300 0.440 0.000 1.183 260 P CA 0.683 63.928 63.100 0.242 0.000 0.763 260 P CB 0.705 32.513 31.700 0.181 0.000 0.807 261 M N 1.596 121.368 119.600 0.285 0.000 2.761 261 M HA 0.741 5.221 4.480 0.000 0.000 0.305 261 M C -0.287 176.030 176.300 0.029 0.000 1.235 261 M CA -0.861 54.558 55.300 0.199 0.000 0.850 261 M CB 2.688 35.350 32.600 0.104 0.000 1.744 261 M HN 0.364 nan 8.290 nan 0.000 0.480 262 A N 0.525 123.256 122.820 -0.150 0.000 2.572 262 A HA 0.905 5.225 4.320 0.000 0.000 0.295 262 A C -0.904 176.510 177.584 -0.283 0.000 1.072 262 A CA -0.537 51.307 52.037 -0.322 0.000 0.691 262 A CB 2.282 20.751 19.000 -0.885 0.000 1.291 262 A HN 0.765 nan 8.150 nan 0.000 0.404 263 T N -1.349 113.034 114.554 -0.285 0.000 2.686 263 T HA 0.589 4.939 4.350 0.000 0.000 0.308 263 T C 0.427 174.939 174.700 -0.314 0.000 1.667 263 T CA 0.943 62.898 62.100 -0.241 0.000 0.987 263 T CB 0.629 69.393 68.868 -0.174 0.000 1.652 263 T HN 2.641 nan 8.240 nan 0.000 0.496 264 G N 1.200 109.851 108.800 -0.249 0.000 2.336 264 G HA2 -0.180 3.781 3.960 0.000 0.000 0.194 264 G HA3 -0.180 3.781 3.960 0.000 0.000 0.194 264 G C 0.780 175.587 174.900 -0.155 0.000 0.999 264 G CA 1.215 46.154 45.100 -0.268 0.000 0.669 264 G HN 1.077 nan 8.290 nan 0.000 0.482 265 E N 0.469 120.567 120.200 -0.171 0.000 2.209 265 E HA -0.102 4.248 4.350 0.000 0.000 0.196 265 E C 1.313 177.745 176.600 -0.280 0.000 0.993 265 E CA 1.280 57.581 56.400 -0.165 0.000 0.819 265 E CB -0.222 29.319 29.700 -0.266 0.000 0.745 265 E HN 0.413 nan 8.360 nan 0.000 0.477 266 N N 0.504 118.973 118.700 -0.386 0.000 2.251 266 N HA 0.194 4.934 4.740 0.000 0.000 0.217 266 N C -0.638 174.204 175.510 -1.114 0.000 1.124 266 N CA 0.128 52.755 53.050 -0.705 0.000 0.843 266 N CB 0.673 38.955 38.487 -0.342 0.000 1.024 266 N HN 0.202 nan 8.380 nan 0.000 0.501 267 L N 0.677 121.440 121.223 -0.766 0.000 2.287 267 L HA 0.394 4.734 4.340 0.000 0.000 0.287 267 L C -0.186 176.367 176.870 -0.528 0.000 1.022 267 L CA -0.543 54.010 54.840 -0.479 0.000 0.814 267 L CB 0.670 42.716 42.059 -0.023 0.000 1.217 267 L HN -0.074 nan 8.230 nan 0.000 0.420 268 F N 0.807 120.810 119.950 0.089 0.000 2.772 268 F HA 0.224 4.751 4.527 0.000 0.000 0.302 268 F C 0.811 176.660 175.800 0.082 0.000 1.136 268 F CA -0.484 57.562 58.000 0.076 0.000 1.322 268 F CB 0.270 39.296 39.000 0.045 0.000 0.967 268 F HN 0.419 nan 8.300 nan 0.000 0.513 269 S N -2.506 113.227 115.700 0.056 0.000 2.596 269 S HA 0.270 4.741 4.470 0.000 0.000 0.270 269 S C 0.339 174.793 174.600 -0.244 0.000 1.155 269 S CA -0.598 57.535 58.200 -0.112 0.000 0.827 269 S CB 0.893 63.786 63.200 -0.511 0.000 1.130 269 S HN 0.346 nan 8.310 nan 0.000 0.467 270 H N 0.410 119.334 119.070 -0.244 0.000 2.457 270 H HA 0.104 4.661 4.556 0.000 0.000 0.294 270 H C 1.551 176.735 175.328 -0.240 0.000 1.064 270 H CA 1.725 57.594 56.048 -0.298 0.000 1.330 270 H CB -0.336 29.279 29.762 -0.245 0.000 1.395 270 H HN 0.561 nan 8.280 nan 0.000 0.541 271 Q N 0.703 120.065 119.800 -0.730 0.000 2.079 271 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 271 Q C 1.716 177.592 176.000 -0.207 0.000 0.974 271 Q CA 1.613 57.163 55.803 -0.422 0.000 0.840 271 Q CB 0.063 28.618 28.738 -0.306 0.000 0.898 271 Q HN 0.573 nan 8.270 nan 0.000 0.430 272 D N -0.166 120.140 120.400 -0.157 0.000 2.144 272 D HA -0.076 4.564 4.640 0.000 0.000 0.200 272 D C 1.674 177.883 176.300 -0.151 0.000 0.978 272 D CA 1.238 55.207 54.000 -0.052 0.000 0.833 272 D CB -0.044 40.767 40.800 0.018 0.000 0.961 272 D HN 0.277 nan 8.370 nan 0.000 0.470 273 A N 1.086 123.706 122.820 -0.333 0.000 1.930 273 A HA -0.173 4.147 4.320 0.000 0.000 0.217 273 A C 2.182 179.535 177.584 -0.386 0.000 1.175 273 A CA 1.304 53.048 52.037 -0.489 0.000 0.627 273 A CB -0.445 17.929 19.000 -1.043 0.000 0.815 273 A HN 0.105 nan 8.150 nan 0.000 0.443 274 R N -0.222 120.070 120.500 -0.346 0.000 2.096 274 R HA -0.144 4.196 4.340 0.000 0.000 0.235 274 R C 1.683 177.693 176.300 -0.482 0.000 1.127 274 R CA 1.659 57.537 56.100 -0.369 0.000 0.968 274 R CB -0.275 29.909 30.300 -0.193 0.000 0.861 274 R HN 0.494 nan 8.270 nan 0.000 0.440 275 N N 0.907 119.368 118.700 -0.399 0.000 2.166 275 N HA -0.175 4.565 4.740 0.000 0.000 0.186 275 N C 1.675 176.617 175.510 -0.948 0.000 1.019 275 N CA 0.959 53.691 53.050 -0.529 0.000 0.856 275 N CB -0.298 38.034 38.487 -0.258 0.000 0.993 275 N HN 0.192 nan 8.380 nan 0.000 0.426 276 L N 1.235 121.983 121.223 -0.792 0.000 2.046 276 L HA -0.029 4.311 4.340 0.000 0.000 0.208 276 L C 1.908 178.499 176.870 -0.466 0.000 1.077 276 L CA 1.396 55.887 54.840 -0.583 0.000 0.747 276 L CB -0.583 41.403 42.059 -0.122 0.000 0.896 276 L HN 0.105 nan 8.230 nan 0.000 0.432 277 L N -1.125 119.773 121.223 -0.542 0.000 2.217 277 L HA -0.116 4.224 4.340 0.000 0.000 0.211 277 L C 2.662 179.217 176.870 -0.526 0.000 1.107 277 L CA 0.866 55.374 54.840 -0.555 0.000 0.783 277 L CB -0.455 41.136 42.059 -0.780 0.000 0.919 277 L HN 0.267 nan 8.230 nan 0.000 0.442 278 R N -1.135 118.921 120.500 -0.739 0.000 2.100 278 R HA -0.051 4.289 4.340 0.000 0.000 0.220 278 R C 1.509 177.361 176.300 -0.747 0.000 1.091 278 R CA 1.166 56.766 56.100 -0.833 0.000 0.986 278 R CB 0.118 29.609 30.300 -1.348 0.000 0.888 278 R HN 0.288 nan 8.270 nan 0.000 0.444 279 Y N -2.417 117.751 120.300 -0.219 0.000 2.430 279 Y HA 0.336 4.886 4.550 0.000 0.000 0.254 279 Y C 1.971 177.873 175.900 0.003 0.000 1.088 279 Y CA -0.164 57.881 58.100 -0.091 0.000 1.267 279 Y CB -0.185 38.234 38.460 -0.069 0.000 1.204 279 Y HN 0.016 nan 8.280 nan 0.000 0.515 280 G N 0.214 109.049 108.800 0.059 0.000 2.559 280 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 280 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 280 G C 1.650 176.624 174.900 0.124 0.000 1.126 280 G CA 0.530 45.719 45.100 0.150 0.000 0.778 280 G HN 0.579 nan 8.290 nan 0.000 0.543 281 G N -0.127 108.734 108.800 0.103 0.000 2.283 281 G HA2 -0.327 3.633 3.960 0.000 0.000 0.280 281 G HA3 -0.327 3.633 3.960 0.000 0.000 0.280 281 G C 0.430 175.403 174.900 0.122 0.000 1.029 281 G CA 0.614 45.778 45.100 0.106 0.000 0.840 281 G HN 0.470 nan 8.290 nan 0.000 0.505 282 M N -1.035 118.667 119.600 0.170 0.000 2.228 282 M HA 0.452 4.932 4.480 0.000 0.000 0.326 282 M C 0.797 177.225 176.300 0.213 0.000 1.122 282 M CA -0.275 55.157 55.300 0.220 0.000 1.161 282 M CB 0.694 33.466 32.600 0.286 0.000 1.437 282 M HN 0.051 nan 8.290 nan 0.000 0.465 283 R N 2.635 123.182 120.500 0.079 0.000 2.205 283 R HA 0.221 4.561 4.340 0.000 0.000 0.342 283 R C -1.753 174.296 176.300 -0.419 0.000 1.058 283 R CA -1.648 54.379 56.100 -0.122 0.000 0.904 283 R CB -0.170 30.067 30.300 -0.105 0.000 1.089 283 R HN 0.365 nan 8.270 nan 0.000 0.471 284 P HA -0.160 nan 4.420 nan 0.000 0.228 284 P C -0.124 176.643 177.300 -0.888 0.000 1.151 284 P CA 1.007 63.097 63.100 -1.683 0.000 0.770 284 P CB 0.417 30.996 31.700 -1.869 0.000 0.786 285 D N 0.254 120.324 120.400 -0.549 0.000 2.348 285 D HA -0.102 4.538 4.640 0.000 0.000 0.211 285 D C 1.640 177.712 176.300 -0.380 0.000 0.998 285 D CA 0.571 54.337 54.000 -0.390 0.000 0.873 285 D CB -0.358 40.279 40.800 -0.272 0.000 0.925 285 D HN 0.354 nan 8.370 nan 0.000 0.524 286 R N -1.203 119.050 120.500 -0.413 0.000 2.591 286 R HA 0.224 4.564 4.340 0.000 0.000 0.288 286 R C -0.437 175.514 176.300 -0.582 0.000 0.947 286 R CA -0.495 55.341 56.100 -0.441 0.000 1.085 286 R CB 0.108 30.261 30.300 -0.245 0.000 1.618 286 R HN -0.148 nan 8.270 nan 0.000 0.524 287 D N 0.820 120.965 120.400 -0.425 0.000 2.387 287 D HA 0.225 4.865 4.640 0.000 0.000 0.251 287 D C -0.774 175.236 176.300 -0.483 0.000 1.141 287 D CA 0.193 54.008 54.000 -0.307 0.000 0.987 287 D CB 0.649 41.466 40.800 0.029 0.000 1.116 287 D HN 0.047 nan 8.370 nan 0.000 0.491 288 W N -0.040 121.200 121.300 -0.100 0.000 2.785 288 W HA 0.491 5.151 4.660 0.000 0.000 0.333 288 W C -0.610 175.717 176.519 -0.319 0.000 1.062 288 W CA -0.745 56.483 57.345 -0.195 0.000 1.233 288 W CB 0.913 30.115 29.460 -0.429 0.000 1.413 288 W HN -0.082 nan 8.180 nan 0.000 0.489 289 L N 2.758 123.919 121.223 -0.103 0.000 2.272 289 L HA 0.366 4.706 4.340 0.000 0.000 0.289 289 L C 0.496 177.079 176.870 -0.478 0.000 1.032 289 L CA -0.611 53.910 54.840 -0.531 0.000 0.810 289 L CB 1.276 42.939 42.059 -0.659 0.000 1.205 289 L HN 0.557 nan 8.230 nan 0.000 0.422 290 Q N 2.665 122.117 119.800 -0.580 0.000 2.201 290 Q HA 0.254 4.594 4.340 0.000 0.000 0.236 290 Q C -0.799 175.142 176.000 -0.098 0.000 0.857 290 Q CA -0.454 55.203 55.803 -0.245 0.000 1.025 290 Q CB 0.245 28.902 28.738 -0.135 0.000 1.124 290 Q HN 0.422 nan 8.270 nan 0.000 0.473 291 F N 1.573 121.582 119.950 0.099 0.000 2.629 291 F HA -0.031 4.496 4.527 0.000 0.000 0.377 291 F C 0.848 176.822 175.800 0.291 0.000 1.101 291 F CA -0.370 57.721 58.000 0.153 0.000 1.301 291 F CB 0.148 39.227 39.000 0.132 0.000 1.062 291 F HN -0.014 nan 8.300 nan 0.000 0.583 292 D N 2.432 123.116 120.400 0.473 0.000 2.440 292 D HA 0.179 4.819 4.640 0.000 0.000 0.239 292 D C 0.819 177.344 176.300 0.376 0.000 1.084 292 D CA -0.762 53.482 54.000 0.407 0.000 0.843 292 D CB 1.028 42.115 40.800 0.479 0.000 1.097 292 D HN 0.649 nan 8.370 nan 0.000 0.531 293 C N 3.299 122.754 119.300 0.259 0.000 2.411 293 C HA 0.026 4.487 4.460 0.000 0.000 0.279 293 C C 2.447 177.523 174.990 0.142 0.000 1.288 293 C CA 0.875 60.015 59.018 0.204 0.000 1.764 293 C CB -1.342 26.386 27.740 -0.020 0.000 1.974 293 C HN 0.607 nan 8.230 nan 0.000 0.498 294 A N 0.897 123.782 122.820 0.108 0.000 2.019 294 A HA 0.127 4.447 4.320 0.000 0.000 0.219 294 A C 2.129 179.700 177.584 -0.022 0.000 1.164 294 A CA 1.684 53.689 52.037 -0.053 0.000 0.644 294 A CB -0.519 18.312 19.000 -0.282 0.000 0.805 294 A HN 0.761 nan 8.150 nan 0.000 0.449 295 L N -1.134 120.132 121.223 0.072 0.000 2.693 295 L HA 0.181 4.521 4.340 0.000 0.000 0.235 295 L C 0.295 177.128 176.870 -0.062 0.000 1.127 295 L CA 0.050 54.847 54.840 -0.072 0.000 0.914 295 L CB 0.551 42.611 42.059 0.002 0.000 1.193 295 L HN 0.121 nan 8.230 nan 0.000 0.502 296 S N -0.701 115.074 115.700 0.125 0.000 2.384 296 S HA 0.279 4.750 4.470 0.000 0.000 0.227 296 S C -0.425 174.343 174.600 0.280 0.000 1.257 296 S CA -0.474 57.848 58.200 0.202 0.000 1.249 296 S CB -0.069 63.350 63.200 0.364 0.000 1.018 296 S HN 0.352 nan 8.310 nan 0.000 0.478 297 Y N 0.266 120.678 120.300 0.187 0.000 4.490 297 Y HA -0.256 4.294 4.550 0.000 0.000 0.233 297 Y C 1.169 177.322 175.900 0.421 0.000 1.101 297 Y CA 0.947 59.247 58.100 0.333 0.000 2.010 297 Y CB -2.099 36.674 38.460 0.521 0.000 1.622 297 Y HN 0.830 nan 8.280 nan 0.000 0.675 298 G N -0.465 108.535 108.800 0.334 0.000 2.741 298 G HA2 -0.144 3.816 3.960 0.000 0.000 0.222 298 G HA3 -0.144 3.816 3.960 0.000 0.000 0.222 298 G C 0.317 175.336 174.900 0.198 0.000 1.364 298 G CA -0.220 45.039 45.100 0.264 0.000 0.866 298 G HN 0.795 nan 8.290 nan 0.000 0.555 299 L N 0.047 121.317 121.223 0.078 0.000 2.141 299 L HA 0.041 4.381 4.340 0.000 0.000 0.209 299 L C 3.017 179.907 176.870 0.033 0.000 1.094 299 L CA 2.955 57.734 54.840 -0.103 0.000 0.763 299 L CB -0.932 40.698 42.059 -0.715 0.000 0.908 299 L HN 0.763 nan 8.230 nan 0.000 0.437 300 C N -0.305 119.105 119.300 0.183 0.000 2.413 300 C HA -0.138 4.322 4.460 0.000 0.000 0.277 300 C C 2.706 177.517 174.990 -0.297 0.000 1.265 300 C CA 1.090 60.091 59.018 -0.029 0.000 1.752 300 C CB -0.828 26.713 27.740 -0.330 0.000 1.998 300 C HN 0.672 nan 8.230 nan 0.000 0.489 301 E N -0.292 119.754 120.200 -0.256 0.000 2.076 301 E HA -0.149 4.201 4.350 0.000 0.000 0.190 301 E C 1.879 178.457 176.600 -0.037 0.000 0.979 301 E CA 1.026 57.319 56.400 -0.178 0.000 0.807 301 E CB -0.607 29.159 29.700 0.110 0.000 0.761 301 E HN 0.669 nan 8.360 nan 0.000 0.454 302 Y N 1.371 121.639 120.300 -0.053 0.000 2.241 302 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 302 Y C 2.025 177.887 175.900 -0.064 0.000 1.166 302 Y CA 2.201 60.278 58.100 -0.039 0.000 1.203 302 Y CB 0.015 38.463 38.460 -0.020 0.000 0.977 302 Y HN 0.172 nan 8.280 nan 0.000 0.529 303 Q N -0.674 119.152 119.800 0.042 0.000 2.167 303 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 303 Q C 2.280 178.217 176.000 -0.106 0.000 0.970 303 Q CA 1.324 57.134 55.803 0.012 0.000 0.855 303 Q CB -0.140 28.639 28.738 0.069 0.000 0.911 303 Q HN 0.498 nan 8.270 nan 0.000 0.438 304 R N -0.310 120.071 120.500 -0.197 0.000 2.090 304 R HA -0.047 4.293 4.340 0.000 0.000 0.228 304 R C 2.297 178.433 176.300 -0.272 0.000 1.110 304 R CA 1.463 57.380 56.100 -0.305 0.000 0.973 304 R CB -0.157 29.823 30.300 -0.534 0.000 0.869 304 R HN 0.177 nan 8.270 nan 0.000 0.440 305 T N 1.718 116.108 114.554 -0.273 0.000 2.746 305 T HA -0.101 4.249 4.350 0.000 0.000 0.267 305 T C 1.838 176.356 174.700 -0.304 0.000 1.039 305 T CA 1.002 62.898 62.100 -0.340 0.000 1.142 305 T CB -0.127 68.407 68.868 -0.557 0.000 0.866 305 T HN 0.133 nan 8.240 nan 0.000 0.444 306 L N 0.657 121.700 121.223 -0.300 0.000 2.079 306 L HA -0.118 4.222 4.340 0.000 0.000 0.210 306 L C 2.795 179.621 176.870 -0.073 0.000 1.081 306 L CA 1.219 55.962 54.840 -0.162 0.000 0.752 306 L CB -0.414 41.593 42.059 -0.087 0.000 0.896 306 L HN 0.211 nan 8.230 nan 0.000 0.433 307 E N -0.023 120.126 120.200 -0.085 0.000 2.106 307 E HA -0.154 4.196 4.350 0.000 0.000 0.192 307 E C 2.091 178.668 176.600 -0.038 0.000 0.984 307 E CA 1.001 57.367 56.400 -0.056 0.000 0.806 307 E CB -0.113 29.534 29.700 -0.089 0.000 0.750 307 E HN 0.197 nan 8.360 nan 0.000 0.458 308 V N 0.779 120.657 119.914 -0.060 0.000 2.343 308 V HA -0.248 3.872 4.120 0.000 0.000 0.247 308 V C 2.400 178.537 176.094 0.073 0.000 1.051 308 V CA 1.465 63.769 62.300 0.007 0.000 1.036 308 V CB -0.476 31.311 31.823 -0.060 0.000 0.654 308 V HN 0.337 nan 8.190 nan 0.000 0.451 309 L N -0.408 120.819 121.223 0.006 0.000 2.042 309 L HA -0.242 4.099 4.340 0.000 0.000 0.210 309 L C 2.575 179.544 176.870 0.164 0.000 1.076 309 L CA 1.950 56.840 54.840 0.083 0.000 0.749 309 L CB -0.895 41.215 42.059 0.084 0.000 0.893 309 L HN 0.358 nan 8.230 nan 0.000 0.432 310 K N -0.402 120.052 120.400 0.089 0.000 2.063 310 K HA -0.142 4.178 4.320 0.000 0.000 0.208 310 K C 1.978 178.601 176.600 0.039 0.000 1.048 310 K CA 1.820 58.146 56.287 0.066 0.000 0.928 310 K CB -0.225 32.294 32.500 0.030 0.000 0.713 310 K HN 0.280 nan 8.250 nan 0.000 0.442 311 T N 0.054 114.615 114.554 0.013 0.000 2.962 311 T HA -0.090 4.260 4.350 0.000 0.000 0.270 311 T C 1.043 175.587 174.700 -0.261 0.000 1.088 311 T CA 0.943 62.978 62.100 -0.109 0.000 1.127 311 T CB -0.094 68.697 68.868 -0.129 0.000 0.883 311 T HN 0.300 nan 8.240 nan 0.000 0.493 312 H N -0.604 118.503 119.070 0.062 0.000 2.672 312 H HA 0.357 4.913 4.556 0.000 0.000 0.277 312 H C 1.711 177.163 175.328 0.206 0.000 1.074 312 H CA 0.367 56.489 56.048 0.122 0.000 1.173 312 H CB 0.551 30.386 29.762 0.121 0.000 1.558 312 H HN 0.466 nan 8.280 nan 0.000 0.539 313 G N 0.935 109.850 108.800 0.193 0.000 2.136 313 G HA2 -0.249 3.712 3.960 0.000 0.000 0.242 313 G HA3 -0.249 3.712 3.960 0.000 0.000 0.242 313 G C -0.467 174.479 174.900 0.077 0.000 0.989 313 G CA -0.049 45.109 45.100 0.096 0.000 0.682 313 G HN 0.241 nan 8.290 nan 0.000 0.522 314 W N 0.531 121.835 121.300 0.007 0.000 2.449 314 W HA 0.702 5.362 4.660 0.000 0.000 0.331 314 W C 0.740 177.254 176.519 -0.008 0.000 1.119 314 W CA -0.189 57.151 57.345 -0.010 0.000 1.240 314 W CB 1.575 31.034 29.460 -0.001 0.000 1.251 314 W HN 0.244 nan 8.180 nan 0.000 0.576 315 S N 2.694 118.502 115.700 0.180 0.000 2.554 315 S HA 0.314 4.784 4.470 0.000 0.000 0.278 315 S C -1.587 173.118 174.600 0.174 0.000 1.242 315 S CA -1.406 56.867 58.200 0.121 0.000 1.051 315 S CB 1.113 64.337 63.200 0.039 0.000 0.986 315 S HN 0.219 nan 8.310 nan 0.000 0.502 316 P HA -0.047 nan 4.420 nan 0.000 0.225 316 P C 1.230 178.640 177.300 0.182 0.000 1.148 316 P CA 0.791 63.984 63.100 0.155 0.000 0.779 316 P CB -0.046 31.725 31.700 0.119 0.000 0.780 317 S N -1.275 114.521 115.700 0.159 0.000 2.603 317 S HA -0.022 4.448 4.470 0.000 0.000 0.229 317 S C 1.661 176.407 174.600 0.244 0.000 0.972 317 S CA 0.405 58.716 58.200 0.186 0.000 0.935 317 S CB -0.643 62.635 63.200 0.129 0.000 0.769 317 S HN 0.028 nan 8.310 nan 0.000 0.536 318 R N 0.171 120.800 120.500 0.215 0.000 2.310 318 R HA 0.272 4.612 4.340 0.000 0.000 0.202 318 R C -0.200 176.318 176.300 0.364 0.000 0.933 318 R CA -0.029 56.194 56.100 0.205 0.000 1.054 318 R CB -0.814 29.644 30.300 0.263 0.000 0.985 318 R HN 0.411 nan 8.270 nan 0.000 0.489 319 C N 1.532 121.033 119.300 0.336 0.000 2.307 319 C HA 0.533 4.993 4.460 0.000 0.000 0.340 319 C C 0.661 175.840 174.990 0.315 0.000 1.275 319 C CA -0.600 58.592 59.018 0.290 0.000 1.811 319 C CB 0.128 28.049 27.740 0.302 0.000 2.372 319 C HN 0.270 nan 8.230 nan 0.000 0.531 320 I N 4.903 125.615 120.570 0.238 0.000 2.641 320 I HA 0.222 4.392 4.170 0.000 0.000 0.275 320 I C -2.416 173.791 176.117 0.149 0.000 1.129 320 I CA -1.463 59.962 61.300 0.209 0.000 1.094 320 I CB 1.216 39.329 38.000 0.189 0.000 1.232 320 I HN 0.324 nan 8.210 nan 0.000 0.503 321 P HA -0.087 nan 4.420 nan 0.000 0.265 321 P C -0.403 176.947 177.300 0.083 0.000 1.187 321 P CA 0.474 63.636 63.100 0.103 0.000 0.766 321 P CB 0.306 32.005 31.700 -0.002 0.000 0.820 322 H N 1.716 120.818 119.070 0.054 0.000 2.508 322 H HA 0.385 4.941 4.556 0.000 0.000 0.358 322 H C 1.258 176.611 175.328 0.041 0.000 1.212 322 H CA 0.650 56.744 56.048 0.078 0.000 1.356 322 H CB 0.695 30.544 29.762 0.146 0.000 1.525 322 H HN 0.689 nan 8.280 nan 0.000 0.578 323 G N 0.688 109.009 108.800 -0.799 0.000 2.391 323 G HA2 -0.232 3.729 3.960 0.000 0.000 0.204 323 G HA3 -0.232 3.729 3.960 0.000 0.000 0.204 323 G C 1.067 175.908 174.900 -0.097 0.000 1.012 323 G CA 0.429 45.368 45.100 -0.269 0.000 0.651 323 G HN 1.631 nan 8.290 nan 0.000 0.494 324 G N 0.296 108.832 108.800 -0.440 0.000 2.305 324 G HA2 0.074 4.034 3.960 0.000 0.000 0.287 324 G HA3 0.074 4.034 3.960 0.000 0.000 0.287 324 G C 0.121 174.941 174.900 -0.132 0.000 1.036 324 G CA 1.642 46.487 45.100 -0.425 0.000 0.887 324 G HN 2.401 nan 8.290 nan 0.000 0.505 325 H N -4.001 115.064 119.070 -0.008 0.000 2.651 325 H HA 0.756 5.312 4.556 0.000 0.000 0.353 325 H C 1.088 176.429 175.328 0.021 0.000 1.178 325 H CA -0.881 55.227 56.048 0.099 0.000 1.224 325 H CB 0.744 30.546 29.762 0.066 0.000 1.702 325 H HN 0.001 nan 8.280 nan 0.000 0.550 326 Q N 0.468 120.435 119.800 0.279 0.000 2.226 326 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 326 Q C 1.862 177.886 176.000 0.040 0.000 0.975 326 Q CA 1.494 57.358 55.803 0.101 0.000 0.866 326 Q CB -0.189 28.569 28.738 0.034 0.000 0.915 326 Q HN 0.758 nan 8.270 nan 0.000 0.440 327 M N -0.121 119.583 119.600 0.173 0.000 2.080 327 M HA -0.172 4.308 4.480 0.000 0.000 0.260 327 M C 1.820 178.132 176.300 0.019 0.000 1.068 327 M CA 1.749 57.089 55.300 0.067 0.000 1.109 327 M CB -0.416 32.208 32.600 0.040 0.000 1.342 327 M HN 0.059 nan 8.290 nan 0.000 0.405 328 S N 0.478 116.193 115.700 0.024 0.000 2.370 328 S HA -0.126 4.344 4.470 0.000 0.000 0.226 328 S C 1.873 176.397 174.600 -0.126 0.000 1.033 328 S CA 1.642 59.739 58.200 -0.172 0.000 1.011 328 S CB -0.688 62.290 63.200 -0.369 0.000 0.852 328 S HN 0.559 nan 8.310 nan 0.000 0.457 329 L N 1.774 122.943 121.223 -0.090 0.000 2.043 329 L HA -0.198 4.142 4.340 0.000 0.000 0.212 329 L C 2.422 179.253 176.870 -0.065 0.000 1.075 329 L CA 1.145 55.950 54.840 -0.058 0.000 0.752 329 L CB -0.668 41.385 42.059 -0.009 0.000 0.891 329 L HN 0.360 nan 8.230 nan 0.000 0.432 330 N N 0.203 118.883 118.700 -0.034 0.000 2.084 330 N HA -0.140 4.600 4.740 0.000 0.000 0.190 330 N C 1.936 177.445 175.510 -0.002 0.000 1.030 330 N CA 1.493 54.565 53.050 0.036 0.000 0.849 330 N CB -0.096 38.423 38.487 0.054 0.000 1.012 330 N HN 0.342 nan 8.380 nan 0.000 0.423 331 I N 1.353 121.867 120.570 -0.094 0.000 2.226 331 I HA -0.219 3.951 4.170 0.000 0.000 0.245 331 I C 2.495 178.570 176.117 -0.070 0.000 1.100 331 I CA 0.788 62.005 61.300 -0.138 0.000 1.374 331 I CB -0.337 37.496 38.000 -0.277 0.000 1.057 331 I HN 0.050 nan 8.210 nan 0.000 0.413 332 A N 0.960 123.746 122.820 -0.056 0.000 1.877 332 A HA -0.181 4.139 4.320 0.000 0.000 0.216 332 A C 2.568 180.150 177.584 -0.003 0.000 1.186 332 A CA 2.020 54.055 52.037 -0.003 0.000 0.620 332 A CB -0.910 18.094 19.000 0.006 0.000 0.822 332 A HN 0.426 nan 8.150 nan 0.000 0.443 333 A N -0.810 121.979 122.820 -0.052 0.000 1.933 333 A HA 0.151 4.471 4.320 0.000 0.000 0.218 333 A C 2.356 179.954 177.584 0.023 0.000 1.175 333 A CA 1.955 53.936 52.037 -0.093 0.000 0.628 333 A CB -1.189 17.580 19.000 -0.384 0.000 0.814 333 A HN 0.714 nan 8.150 nan 0.000 0.444 334 G N -0.826 108.021 108.800 0.079 0.000 2.426 334 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 334 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 334 G C 1.290 176.189 174.900 -0.001 0.000 1.156 334 G CA 0.746 45.904 45.100 0.097 0.000 0.802 334 G HN 0.407 nan 8.290 nan 0.000 0.534 335 L N 0.243 121.436 121.223 -0.050 0.000 2.640 335 L HA 0.333 4.674 4.340 0.000 0.000 0.230 335 L C 1.553 178.422 176.870 -0.000 0.000 1.123 335 L CA 0.276 55.060 54.840 -0.093 0.000 0.900 335 L CB 0.264 42.222 42.059 -0.168 0.000 1.146 335 L HN 0.311 nan 8.230 nan 0.000 0.484 336 G N 1.342 110.163 108.800 0.034 0.000 2.248 336 G HA2 -0.237 3.724 3.960 0.000 0.000 0.263 336 G HA3 -0.237 3.724 3.960 0.000 0.000 0.263 336 G C 0.097 175.061 174.900 0.107 0.000 1.082 336 G CA -0.178 44.963 45.100 0.069 0.000 0.863 336 G HN 0.198 nan 8.290 nan 0.000 0.495 337 L N -0.795 120.501 121.223 0.121 0.000 2.476 337 L HA 0.491 4.831 4.340 0.000 0.000 0.255 337 L C 2.102 179.098 176.870 0.211 0.000 1.218 337 L CA 0.111 55.057 54.840 0.178 0.000 0.819 337 L CB 0.248 42.412 42.059 0.174 0.000 1.119 337 L HN 0.207 nan 8.230 nan 0.000 0.485 338 G N -0.771 108.203 108.800 0.290 0.000 2.534 338 G HA2 0.350 4.310 3.960 0.000 0.000 0.217 338 G HA3 0.350 4.310 3.960 0.000 0.000 0.217 338 G C 0.545 175.658 174.900 0.355 0.000 1.128 338 G CA 0.740 46.061 45.100 0.368 0.000 0.784 338 G HN 0.954 nan 8.290 nan 0.000 0.542 339 G N -1.123 107.860 108.800 0.306 0.000 2.356 339 G HA2 0.269 4.229 3.960 0.000 0.000 0.266 339 G HA3 0.269 4.229 3.960 0.000 0.000 0.266 339 G C -1.792 173.210 174.900 0.169 0.000 1.312 339 G CA -0.270 45.016 45.100 0.310 0.000 0.922 339 G HN 0.437 nan 8.290 nan 0.000 0.480 340 N N -0.634 118.107 118.700 0.068 0.000 2.396 340 N HA 0.411 5.151 4.740 0.000 0.000 0.275 340 N C -1.061 174.314 175.510 -0.225 0.000 1.218 340 N CA -0.530 52.486 53.050 -0.056 0.000 0.812 340 N CB 2.606 41.022 38.487 -0.119 0.000 1.592 340 N HN 0.637 nan 8.380 nan 0.000 0.480 341 E N 0.580 120.554 120.200 -0.376 0.000 2.349 341 E HA 0.310 4.660 4.350 0.000 0.000 0.262 341 E C -1.350 174.714 176.600 -0.893 0.000 1.088 341 E CA -0.265 55.568 56.400 -0.945 0.000 0.899 341 E CB 1.192 30.455 29.700 -0.728 0.000 1.044 341 E HN 0.351 nan 8.360 nan 0.000 0.420 342 S N 2.235 117.273 115.700 -1.102 0.000 2.546 342 S HA 0.402 4.872 4.470 0.000 0.000 0.272 342 S C -1.895 172.220 174.600 -0.810 0.000 1.140 342 S CA -0.623 57.111 58.200 -0.776 0.000 0.920 342 S CB 0.485 63.462 63.200 -0.372 0.000 1.083 342 S HN 0.460 nan 8.310 nan 0.000 0.476 343 Y N 4.166 124.297 120.300 -0.281 0.000 2.919 343 Y HA 0.373 4.923 4.550 0.001 0.000 0.341 343 Y C -2.015 173.784 175.900 -0.169 0.000 1.045 343 Y CA -2.033 55.941 58.100 -0.210 0.000 1.218 343 Y CB 0.746 39.202 38.460 -0.006 0.000 1.137 343 Y HN 0.495 nan 8.280 nan 0.000 0.577 344 P HA -0.162 nan 4.420 nan 0.000 0.216 344 P C 0.476 177.827 177.300 0.085 0.000 1.150 344 P CA 1.807 64.953 63.100 0.076 0.000 0.843 344 P CB 0.437 32.237 31.700 0.167 0.000 0.787 345 D N -2.321 118.121 120.400 0.070 0.000 2.469 345 D HA 0.191 4.831 4.640 0.000 0.000 0.213 345 D C 0.499 176.686 176.300 -0.187 0.000 1.135 345 D CA 0.192 54.173 54.000 -0.032 0.000 0.834 345 D CB 0.659 41.447 40.800 -0.020 0.000 1.009 345 D HN 0.204 nan 8.370 nan 0.000 0.507 346 L N -0.351 120.706 121.223 -0.277 0.000 2.333 346 L HA 0.349 4.689 4.340 0.000 0.000 0.269 346 L C 0.270 176.800 176.870 -0.567 0.000 1.010 346 L CA -0.929 53.469 54.840 -0.736 0.000 0.818 346 L CB 1.453 42.674 42.059 -1.396 0.000 1.306 346 L HN -0.089 nan 8.230 nan 0.000 0.430 347 F N -1.210 118.651 119.950 -0.149 0.000 3.059 347 F HA -0.281 4.246 4.527 0.000 0.000 0.290 347 F C 0.908 176.701 175.800 -0.012 0.000 0.786 347 F CA 0.087 58.045 58.000 -0.071 0.000 1.060 347 F CB -1.494 37.446 39.000 -0.100 0.000 1.327 347 F HN 0.550 nan 8.300 nan 0.000 0.409 348 Q N 2.231 122.043 119.800 0.020 0.000 2.432 348 Q HA 0.059 4.399 4.340 0.000 0.000 0.264 348 Q C -0.869 175.030 176.000 -0.168 0.000 1.035 348 Q CA -0.643 55.116 55.803 -0.073 0.000 0.908 348 Q CB 0.229 28.915 28.738 -0.086 0.000 1.280 348 Q HN 0.088 nan 8.270 nan 0.000 0.455 349 P HA -0.068 nan 4.420 nan 0.000 0.245 349 P C -0.443 176.509 177.300 -0.581 0.000 1.212 349 P CA 0.599 63.405 63.100 -0.490 0.000 0.774 349 P CB 0.115 31.487 31.700 -0.546 0.000 0.999 350 Y N 1.307 121.429 120.300 -0.296 0.000 2.532 350 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 350 Y C 1.710 177.508 175.900 -0.171 0.000 1.274 350 Y CA 0.556 58.286 58.100 -0.616 0.000 1.817 350 Y CB -0.508 37.434 38.460 -0.863 0.000 1.769 350 Y HN 0.115 nan 8.280 nan 0.000 0.447 351 G N -0.818 108.055 108.800 0.121 0.000 2.373 351 G HA2 0.417 4.377 3.960 0.000 0.000 0.250 351 G HA3 0.417 4.377 3.960 0.000 0.000 0.250 351 G C -0.138 174.770 174.900 0.013 0.000 1.304 351 G CA 0.010 45.251 45.100 0.235 0.000 0.948 351 G HN 1.013 nan 8.290 nan 0.000 0.474 352 G N -1.373 107.274 108.800 -0.255 0.000 2.645 352 G HA2 0.306 4.267 3.960 0.000 0.000 0.246 352 G HA3 0.306 4.267 3.960 0.000 0.000 0.246 352 G C -0.221 174.248 174.900 -0.719 0.000 1.322 352 G CA 0.474 45.217 45.100 -0.596 0.000 0.898 352 G HN 1.606 nan 8.290 nan 0.000 0.573 353 F N -0.078 119.916 119.950 0.075 0.000 2.631 353 F HA 0.688 5.215 4.527 0.000 0.000 0.328 353 F C -2.002 173.837 175.800 0.066 0.000 1.067 353 F CA -2.027 56.007 58.000 0.057 0.000 0.969 353 F CB 1.041 40.048 39.000 0.011 0.000 1.332 353 F HN 0.363 nan 8.300 nan 0.000 0.490 354 P HA 0.045 nan 4.420 nan 0.000 0.269 354 P C -1.016 176.365 177.300 0.134 0.000 1.215 354 P CA -0.104 63.093 63.100 0.163 0.000 0.780 354 P CB 0.403 32.178 31.700 0.124 0.000 0.898 355 D N 1.238 121.696 120.400 0.097 0.000 2.487 355 D HA 0.245 4.885 4.640 0.000 0.000 0.243 355 D C 1.571 177.903 176.300 0.053 0.000 1.154 355 D CA 1.864 55.907 54.000 0.071 0.000 0.876 355 D CB -0.197 40.635 40.800 0.054 0.000 1.161 355 D HN 0.661 nan 8.370 nan 0.000 0.478 356 G N 1.157 109.982 108.800 0.042 0.000 2.176 356 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 356 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 356 G C 0.224 175.122 174.900 -0.002 0.000 0.986 356 G CA 0.046 45.157 45.100 0.018 0.000 0.643 356 G HN 0.510 nan 8.290 nan 0.000 0.522 357 V N 2.250 122.167 119.914 0.005 0.000 2.481 357 V HA 0.748 4.869 4.120 0.000 0.000 0.286 357 V C 0.687 176.699 176.094 -0.137 0.000 1.042 357 V CA -0.139 62.121 62.300 -0.065 0.000 0.928 357 V CB 1.426 33.217 31.823 -0.053 0.000 0.986 357 V HN 0.681 nan 8.190 nan 0.000 0.462 358 R N 2.766 123.142 120.500 -0.206 0.000 2.744 358 R HA 0.794 5.134 4.340 0.000 0.000 0.279 358 R C -1.717 174.362 176.300 -0.368 0.000 0.977 358 R CA -0.866 55.085 56.100 -0.248 0.000 0.906 358 R CB 1.762 31.973 30.300 -0.149 0.000 1.197 358 R HN 0.316 nan 8.270 nan 0.000 0.463 359 V N 2.279 121.917 119.914 -0.460 0.000 2.455 359 V HA 0.182 4.302 4.120 0.000 0.000 0.273 359 V C -0.053 175.830 176.094 -0.352 0.000 1.045 359 V CA -0.012 61.957 62.300 -0.552 0.000 0.976 359 V CB 0.808 32.055 31.823 -0.961 0.000 0.993 359 V HN 0.747 nan 8.190 nan 0.000 0.475 360 E N 4.901 124.960 120.200 -0.235 0.000 2.216 360 E HA 0.366 4.717 4.350 0.000 0.000 0.260 360 E C -0.464 176.103 176.600 -0.055 0.000 0.880 360 E CA -0.710 55.610 56.400 -0.135 0.000 0.765 360 E CB 1.190 30.827 29.700 -0.104 0.000 1.174 360 E HN 0.691 nan 8.360 nan 0.000 0.417 361 N N 2.035 120.715 118.700 -0.033 0.000 2.740 361 N HA -0.211 4.529 4.740 0.000 0.000 0.248 361 N C 0.645 176.273 175.510 0.197 0.000 1.062 361 N CA 1.219 54.305 53.050 0.059 0.000 0.704 361 N CB -1.156 37.363 38.487 0.054 0.000 0.968 361 N HN 1.073 nan 8.380 nan 0.000 0.547 362 G N -1.112 107.701 108.800 0.021 0.000 2.168 362 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 362 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 362 G C -0.147 174.611 174.900 -0.237 0.000 0.997 362 G CA 1.167 46.229 45.100 -0.064 0.000 0.708 362 G HN 0.817 nan 8.290 nan 0.000 0.520 363 H N -1.072 117.910 119.070 -0.145 0.000 2.928 363 H HA 0.739 5.296 4.556 0.000 0.000 0.371 363 H C 0.201 175.374 175.328 -0.258 0.000 1.186 363 H CA -0.252 55.716 56.048 -0.133 0.000 1.134 363 H CB 1.666 31.410 29.762 -0.030 0.000 1.824 363 H HN 0.621 nan 8.280 nan 0.000 0.554 364 I N -2.130 118.358 120.570 -0.136 0.000 3.042 364 I HA 0.718 4.888 4.170 0.000 0.000 0.310 364 I C -0.816 175.215 176.117 -0.143 0.000 1.117 364 I CA -0.544 60.597 61.300 -0.265 0.000 1.003 364 I CB 2.420 40.102 38.000 -0.529 0.000 1.228 364 I HN 0.443 nan 8.210 nan 0.000 0.443 365 T N 4.861 119.327 114.554 -0.146 0.000 2.815 365 T HA 0.469 4.819 4.350 0.000 0.000 0.289 365 T C -0.125 174.508 174.700 -0.112 0.000 1.000 365 T CA -0.463 61.571 62.100 -0.110 0.000 0.958 365 T CB 0.920 69.742 68.868 -0.077 0.000 0.944 365 T HN 0.465 nan 8.240 nan 0.000 0.442 366 M N 5.946 125.441 119.600 -0.175 0.000 2.356 366 M HA 0.170 4.650 4.480 0.000 0.000 0.348 366 M C -1.969 174.322 176.300 -0.015 0.000 1.595 366 M CA -2.195 52.995 55.300 -0.182 0.000 1.095 366 M CB -0.473 31.764 32.600 -0.605 0.000 1.963 366 M HN 0.314 nan 8.290 nan 0.000 0.459 367 P HA 0.115 nan 4.420 nan 0.000 0.274 367 P C -0.627 176.803 177.300 0.217 0.000 1.231 367 P CA -0.266 62.899 63.100 0.109 0.000 0.790 367 P CB 0.954 32.697 31.700 0.073 0.000 0.951 368 D N 2.175 122.681 120.400 0.176 0.000 2.688 368 D HA 0.172 4.812 4.640 0.000 0.000 0.228 368 D C 0.176 176.515 176.300 0.065 0.000 1.116 368 D CA 0.306 54.392 54.000 0.143 0.000 1.023 368 D CB -0.177 40.673 40.800 0.083 0.000 1.100 368 D HN 0.232 nan 8.370 nan 0.000 0.487 369 L N 2.304 123.578 121.223 0.085 0.000 2.357 369 L HA 0.341 4.681 4.340 0.000 0.000 0.273 369 L C -1.895 174.976 176.870 0.003 0.000 1.080 369 L CA -1.899 52.964 54.840 0.038 0.000 0.803 369 L CB 1.206 43.294 42.059 0.049 0.000 1.174 369 L HN -0.058 nan 8.230 nan 0.000 0.443 370 P HA 0.127 nan 4.420 nan 0.000 0.271 370 P C 0.357 177.654 177.300 -0.005 0.000 1.216 370 P CA 0.537 63.625 63.100 -0.019 0.000 0.776 370 P CB 1.115 32.811 31.700 -0.006 0.000 0.881 371 G N 2.786 111.580 108.800 -0.010 0.000 2.539 371 G HA2 -0.310 3.650 3.960 0.000 0.000 0.256 371 G HA3 -0.310 3.650 3.960 0.000 0.000 0.256 371 G C 0.886 175.770 174.900 -0.026 0.000 1.233 371 G CA 0.092 45.198 45.100 0.009 0.000 0.936 371 G HN 0.429 nan 8.290 nan 0.000 0.571 372 I N 1.693 122.204 120.570 -0.098 0.000 2.394 372 I HA 0.184 4.354 4.170 0.000 0.000 0.251 372 I C 2.361 178.326 176.117 -0.254 0.000 1.136 372 I CA 1.782 62.921 61.300 -0.269 0.000 1.425 372 I CB -0.417 37.169 38.000 -0.692 0.000 1.079 372 I HN 1.955 nan 8.210 nan 0.000 0.425 373 G N -0.157 108.543 108.800 -0.166 0.000 2.138 373 G HA2 -0.260 3.700 3.960 0.000 0.000 0.193 373 G HA3 -0.260 3.700 3.960 0.000 0.000 0.193 373 G C 0.630 175.552 174.900 0.036 0.000 0.998 373 G CA -0.228 44.847 45.100 -0.040 0.000 0.668 373 G HN 0.328 nan 8.290 nan 0.000 0.516 374 F N 0.678 120.710 119.950 0.136 0.000 2.202 374 F HA -0.040 4.487 4.527 0.000 0.000 0.301 374 F C 2.528 178.362 175.800 0.057 0.000 1.082 374 F CA 1.414 59.505 58.000 0.151 0.000 1.313 374 F CB 0.030 39.178 39.000 0.246 0.000 1.024 374 F HN 0.245 nan 8.300 nan 0.000 0.495 375 E N 0.216 120.466 120.200 0.083 0.000 2.209 375 E HA -0.156 4.194 4.350 0.000 0.000 0.196 375 E C 2.356 178.893 176.600 -0.105 0.000 0.993 375 E CA 1.014 57.226 56.400 -0.313 0.000 0.819 375 E CB -0.760 28.680 29.700 -0.433 0.000 0.745 375 E HN 0.372 nan 8.360 nan 0.000 0.477 376 G N 0.267 109.077 108.800 0.016 0.000 2.559 376 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 376 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 376 G C 0.620 175.569 174.900 0.081 0.000 1.126 376 G CA 0.054 45.181 45.100 0.046 0.000 0.778 376 G HN 0.101 nan 8.290 nan 0.000 0.543 377 K N 1.210 121.683 120.400 0.122 0.000 2.419 377 K HA 0.293 4.613 4.320 0.000 0.000 0.244 377 K C 1.733 178.399 176.600 0.110 0.000 1.045 377 K CA 0.137 56.493 56.287 0.116 0.000 1.004 377 K CB 0.683 33.269 32.500 0.143 0.000 1.376 377 K HN 0.138 nan 8.250 nan 0.000 0.460 378 S N 2.708 118.461 115.700 0.089 0.000 2.368 378 S HA -0.264 4.206 4.470 0.000 0.000 0.226 378 S C 1.403 176.032 174.600 0.047 0.000 1.044 378 S CA 1.905 60.164 58.200 0.098 0.000 1.062 378 S CB -0.363 62.876 63.200 0.066 0.000 0.931 378 S HN 0.814 nan 8.310 nan 0.000 0.440 379 D N 1.282 121.678 120.400 -0.007 0.000 2.218 379 D HA -0.081 4.559 4.640 0.000 0.000 0.204 379 D C 2.031 178.243 176.300 -0.148 0.000 0.976 379 D CA 0.821 54.776 54.000 -0.074 0.000 0.853 379 D CB -0.418 40.330 40.800 -0.087 0.000 0.939 379 D HN 0.507 nan 8.370 nan 0.000 0.481 380 L N -0.892 120.254 121.223 -0.128 0.000 2.130 380 L HA -0.092 4.249 4.340 0.000 0.000 0.200 380 L C 2.527 179.305 176.870 -0.154 0.000 1.075 380 L CA 0.542 55.244 54.840 -0.230 0.000 0.768 380 L CB -0.328 41.630 42.059 -0.168 0.000 0.933 380 L HN -0.117 nan 8.230 nan 0.000 0.451 381 Y N 1.384 121.596 120.300 -0.145 0.000 2.256 381 Y HA -0.330 4.220 4.550 0.000 0.000 0.288 381 Y C 2.608 178.408 175.900 -0.166 0.000 1.155 381 Y CA 1.973 59.980 58.100 -0.155 0.000 1.203 381 Y CB -0.272 38.161 38.460 -0.045 0.000 0.980 381 Y HN 0.141 nan 8.280 nan 0.000 0.530 382 K N -0.007 120.267 120.400 -0.209 0.000 2.032 382 K HA -0.271 4.049 4.320 0.000 0.000 0.209 382 K C 1.990 178.419 176.600 -0.284 0.000 1.048 382 K CA 1.999 58.138 56.287 -0.247 0.000 0.927 382 K CB -0.173 32.251 32.500 -0.126 0.000 0.712 382 K HN 0.214 nan 8.250 nan 0.000 0.441 383 E N 0.459 120.511 120.200 -0.246 0.000 2.077 383 E HA -0.124 4.227 4.350 0.000 0.000 0.193 383 E C 1.960 178.420 176.600 -0.233 0.000 0.989 383 E CA 1.582 57.868 56.400 -0.188 0.000 0.800 383 E CB -0.022 29.590 29.700 -0.147 0.000 0.746 383 E HN 0.347 nan 8.360 nan 0.000 0.452 384 M N 0.294 119.657 119.600 -0.395 0.000 2.099 384 M HA -0.149 4.331 4.480 0.000 0.000 0.262 384 M C 2.101 178.067 176.300 -0.557 0.000 1.067 384 M CA 1.785 56.725 55.300 -0.601 0.000 1.124 384 M CB -0.400 31.537 32.600 -1.105 0.000 1.353 384 M HN 0.012 nan 8.290 nan 0.000 0.410 385 K N 0.547 120.530 120.400 -0.696 0.000 2.365 385 K HA 0.080 4.401 4.320 0.000 0.000 0.199 385 K C 1.774 178.262 176.600 -0.187 0.000 1.045 385 K CA 1.218 57.256 56.287 -0.414 0.000 0.962 385 K CB -0.279 31.838 32.500 -0.637 0.000 0.759 385 K HN 0.213 nan 8.250 nan 0.000 0.469 386 A N 1.503 124.205 122.820 -0.197 0.000 2.014 386 A HA -0.023 4.297 4.320 0.000 0.000 0.218 386 A C 2.065 179.626 177.584 -0.039 0.000 1.163 386 A CA 0.764 52.741 52.037 -0.100 0.000 0.652 386 A CB -0.327 18.613 19.000 -0.099 0.000 0.808 386 A HN 0.336 nan 8.150 nan 0.000 0.449 387 L N -1.322 119.888 121.223 -0.022 0.000 2.068 387 L HA 0.407 4.747 4.340 0.000 0.000 0.204 387 L C 0.780 177.700 176.870 0.083 0.000 1.076 387 L CA 1.754 56.619 54.840 0.042 0.000 0.753 387 L CB -0.258 41.848 42.059 0.078 0.000 0.910 387 L HN 0.412 nan 8.230 nan 0.000 0.439 388 A N -1.160 121.746 122.820 0.144 0.000 2.566 388 A HA 0.656 4.976 4.320 0.000 0.000 0.297 388 A C -0.883 176.821 177.584 0.201 0.000 1.059 388 A CA -0.509 51.620 52.037 0.153 0.000 0.691 388 A CB 1.051 20.141 19.000 0.150 0.000 1.282 388 A HN 0.230 nan 8.150 nan 0.000 0.401 389 E N 0.000 120.280 120.200 0.133 0.000 2.725 389 E HA 0.000 4.350 4.350 0.000 0.000 0.291 389 E CA 0.000 56.488 56.400 0.147 0.000 0.976 389 E CB 0.000 29.760 29.700 0.100 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440