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 2vwt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNALLSNPFK ERLRKGEVQI GLWLSSTTAY MAEIAATSGY DWLLIDGEHA DATA SEQUENCE PNTIQDLYHQ LQAVAPYASQ PVIRPVEGSK PLIKQVLDIG AQTLLIPMVD DATA SEQUENCE TAEQARQVVS ATRYPPYGER GVGASVARAA RWGRIENYMA QVNDSLCLLV DATA SEQUENCE QVESKTALDN LDEILDVEGI DGVFIGPADL SASLGYPDNA GHPEVQRIIE DATA SEQUENCE TSIRRIRAAG KAAGFLAVAP DMAQQCLAWG ANFVAVGVDT MLYSDALDQR DATA SEQUENCE LAMFKS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 N N 0.788 119.506 118.700 0.030 0.000 2.468 2 N HA 0.492 5.232 4.740 0.000 0.000 0.265 2 N C 0.429 175.960 175.510 0.035 0.000 1.199 2 N CA 0.933 54.000 53.050 0.028 0.000 0.928 2 N CB 1.582 40.084 38.487 0.024 0.000 1.059 2 N HN 0.768 nan 8.380 nan 0.000 0.467 3 A N 4.409 127.249 122.820 0.034 0.000 2.251 3 A HA 0.190 4.510 4.320 0.000 0.000 0.209 3 A C 0.547 178.156 177.584 0.042 0.000 1.187 3 A CA 0.164 52.224 52.037 0.040 0.000 0.823 3 A CB -0.164 18.857 19.000 0.036 0.000 0.846 3 A HN 0.624 nan 8.150 nan 0.000 0.486 4 L N 0.781 122.025 121.223 0.034 0.000 2.309 4 L HA 0.396 4.736 4.340 0.000 0.000 0.282 4 L C -0.373 176.518 176.870 0.034 0.000 1.036 4 L CA -0.633 54.225 54.840 0.030 0.000 0.806 4 L CB 1.608 43.678 42.059 0.019 0.000 1.220 4 L HN 0.175 nan 8.230 nan 0.000 0.429 5 L N 2.561 123.805 121.223 0.035 0.000 2.397 5 L HA 0.332 4.672 4.340 0.000 0.000 0.271 5 L C 0.321 177.199 176.870 0.014 0.000 1.148 5 L CA 0.062 54.920 54.840 0.032 0.000 0.825 5 L CB 1.245 43.318 42.059 0.023 0.000 1.117 5 L HN 0.738 nan 8.230 nan 0.000 0.456 6 S N 1.169 116.879 115.700 0.016 0.000 2.588 6 S HA 0.486 4.956 4.470 0.000 0.000 0.275 6 S C -0.970 173.639 174.600 0.016 0.000 1.130 6 S CA -0.987 57.220 58.200 0.011 0.000 0.855 6 S CB 2.279 65.488 63.200 0.014 0.000 1.116 6 S HN 0.569 nan 8.310 nan 0.000 0.472 7 N N 1.308 120.018 118.700 0.016 0.000 2.648 7 N HA 0.433 5.173 4.740 0.000 0.000 0.261 7 N C -2.507 173.032 175.510 0.049 0.000 1.138 7 N CA -2.012 51.059 53.050 0.035 0.000 0.804 7 N CB 1.678 40.182 38.487 0.027 0.000 1.237 7 N HN 0.251 nan 8.380 nan 0.000 0.532 8 P HA -0.071 nan 4.420 nan 0.000 0.216 8 P C 1.294 178.638 177.300 0.073 0.000 1.150 8 P CA 0.782 63.919 63.100 0.061 0.000 0.837 8 P CB 0.099 31.846 31.700 0.078 0.000 0.786 9 F N 1.210 121.144 119.950 -0.027 0.000 2.095 9 F HA -0.206 4.321 4.527 0.000 0.000 0.298 9 F C 2.225 177.959 175.800 -0.109 0.000 1.104 9 F CA 1.709 59.670 58.000 -0.066 0.000 1.232 9 F CB -0.301 38.641 39.000 -0.096 0.000 0.987 9 F HN -0.253 nan 8.300 nan 0.000 0.475 10 K N 0.282 120.721 120.400 0.065 0.000 2.057 10 K HA -0.202 4.118 4.320 0.000 0.000 0.206 10 K C 1.919 178.447 176.600 -0.120 0.000 1.050 10 K CA 1.918 58.178 56.287 -0.046 0.000 0.935 10 K CB -0.184 32.324 32.500 0.013 0.000 0.715 10 K HN 0.391 nan 8.250 nan 0.000 0.439 11 E N 0.103 120.257 120.200 -0.077 0.000 2.077 11 E HA -0.184 4.166 4.350 0.000 0.000 0.193 11 E C 2.190 178.727 176.600 -0.105 0.000 0.989 11 E CA 1.265 57.621 56.400 -0.072 0.000 0.800 11 E CB -0.019 29.658 29.700 -0.039 0.000 0.746 11 E HN 0.248 nan 8.360 nan 0.000 0.452 12 R N 0.568 120.981 120.500 -0.144 0.000 2.073 12 R HA -0.106 4.235 4.340 0.000 0.000 0.234 12 R C 2.639 178.807 176.300 -0.220 0.000 1.134 12 R CA 1.095 57.096 56.100 -0.165 0.000 0.952 12 R CB -0.585 29.613 30.300 -0.170 0.000 0.850 12 R HN 0.187 nan 8.270 nan 0.000 0.433 13 L N 1.116 122.114 121.223 -0.374 0.000 1.990 13 L HA -0.264 4.076 4.340 0.000 0.000 0.213 13 L C 2.406 179.170 176.870 -0.177 0.000 1.072 13 L CA 1.707 56.334 54.840 -0.355 0.000 0.755 13 L CB -0.160 41.580 42.059 -0.531 0.000 0.889 13 L HN 0.065 nan 8.230 nan 0.000 0.432 14 R N -0.205 120.208 120.500 -0.144 0.000 2.105 14 R HA -0.188 4.152 4.340 0.000 0.000 0.239 14 R C 2.147 178.409 176.300 -0.063 0.000 1.135 14 R CA 1.810 57.859 56.100 -0.085 0.000 0.967 14 R CB -0.160 30.097 30.300 -0.072 0.000 0.861 14 R HN 0.363 nan 8.270 nan 0.000 0.442 15 K N -0.978 119.381 120.400 -0.069 0.000 2.486 15 K HA 0.046 4.366 4.320 0.000 0.000 0.194 15 K C 0.887 177.464 176.600 -0.037 0.000 1.033 15 K CA 0.621 56.880 56.287 -0.046 0.000 1.004 15 K CB 0.487 32.960 32.500 -0.044 0.000 0.798 15 K HN 0.397 nan 8.250 nan 0.000 0.495 16 G N 1.659 110.431 108.800 -0.046 0.000 2.148 16 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 16 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 16 G C -0.403 174.488 174.900 -0.014 0.000 0.981 16 G CA 0.019 45.105 45.100 -0.022 0.000 0.670 16 G HN 0.392 nan 8.290 nan 0.000 0.528 17 E N -0.268 119.911 120.200 -0.034 0.000 2.415 17 E HA 0.332 4.682 4.350 0.000 0.000 0.262 17 E C 0.674 177.277 176.600 0.005 0.000 1.038 17 E CA -0.208 56.182 56.400 -0.016 0.000 0.921 17 E CB 1.184 30.865 29.700 -0.030 0.000 0.950 17 E HN 0.128 nan 8.360 nan 0.000 0.438 18 V N 3.585 123.526 119.914 0.044 0.000 2.508 18 V HA 0.009 4.129 4.120 0.000 0.000 0.281 18 V C 0.083 176.256 176.094 0.132 0.000 1.041 18 V CA 0.185 62.542 62.300 0.095 0.000 1.016 18 V CB 0.788 32.669 31.823 0.096 0.000 0.984 18 V HN 0.604 nan 8.190 nan 0.000 0.478 19 Q N 4.601 124.532 119.800 0.218 0.000 2.325 19 Q HA 0.509 4.849 4.340 0.000 0.000 0.270 19 Q C -1.186 175.216 176.000 0.671 0.000 1.020 19 Q CA -0.725 55.295 55.803 0.362 0.000 0.785 19 Q CB 2.388 31.255 28.738 0.214 0.000 1.259 19 Q HN 0.505 nan 8.270 nan 0.000 0.452 20 I N 2.005 122.903 120.570 0.547 0.000 2.353 20 I HA 0.548 4.718 4.170 0.000 0.000 0.293 20 I C 0.673 177.003 176.117 0.354 0.000 0.992 20 I CA -0.010 61.557 61.300 0.446 0.000 1.268 20 I CB 0.952 39.097 38.000 0.242 0.000 1.387 20 I HN 0.669 nan 8.210 nan 0.000 0.478 21 G N 5.498 114.289 108.800 -0.016 0.000 2.730 21 G HA2 0.741 4.701 3.960 0.000 0.000 0.289 21 G HA3 0.741 4.701 3.960 0.000 0.000 0.289 21 G C -1.953 172.620 174.900 -0.544 0.000 1.341 21 G CA -0.485 44.087 45.100 -0.879 0.000 0.932 21 G HN 0.423 nan 8.290 nan 0.000 0.481 22 L N -0.467 120.320 121.223 -0.728 0.000 2.455 22 L HA 0.565 4.905 4.340 0.000 0.000 0.264 22 L C -1.036 175.658 176.870 -0.293 0.000 0.968 22 L CA -0.847 53.648 54.840 -0.575 0.000 0.827 22 L CB 1.933 43.331 42.059 -1.102 0.000 1.317 22 L HN 0.673 nan 8.230 nan 0.000 0.407 23 W N 6.239 127.320 121.300 -0.365 0.000 2.266 23 W HA 0.352 5.012 4.660 0.000 0.000 0.317 23 W C -0.854 175.545 176.519 -0.199 0.000 1.310 23 W CA -0.547 56.659 57.345 -0.233 0.000 1.207 23 W CB 1.178 30.550 29.460 -0.146 0.000 1.199 23 W HN 0.370 nan 8.180 nan 0.000 0.544 24 L N 4.237 125.397 121.223 -0.104 0.000 2.280 24 L HA 0.171 4.511 4.340 0.000 0.000 0.287 24 L C 0.657 177.507 176.870 -0.034 0.000 1.023 24 L CA -0.092 54.700 54.840 -0.079 0.000 0.819 24 L CB 1.425 43.410 42.059 -0.123 0.000 1.212 24 L HN 0.366 nan 8.230 nan 0.000 0.420 25 S N -0.907 114.806 115.700 0.022 0.000 2.701 25 S HA -0.015 4.455 4.470 0.000 0.000 0.242 25 S C 1.387 175.995 174.600 0.013 0.000 1.025 25 S CA 0.106 58.340 58.200 0.058 0.000 1.016 25 S CB 0.559 63.835 63.200 0.126 0.000 0.977 25 S HN 0.774 nan 8.310 nan 0.000 0.546 26 S N 1.436 117.123 115.700 -0.021 0.000 2.524 26 S HA 0.015 4.485 4.470 0.000 0.000 0.216 26 S C 1.406 175.995 174.600 -0.019 0.000 0.987 26 S CA 1.018 59.195 58.200 -0.039 0.000 0.909 26 S CB -0.566 62.587 63.200 -0.080 0.000 0.781 26 S HN 0.747 nan 8.310 nan 0.000 0.521 27 T N -1.185 113.364 114.554 -0.010 0.000 7.578 27 T HA -0.255 4.095 4.350 0.000 0.000 0.299 27 T C 0.224 174.937 174.700 0.023 0.000 2.097 27 T CA 1.676 63.777 62.100 0.002 0.000 3.248 27 T CB -3.098 65.775 68.868 0.009 0.000 2.014 27 T HN 1.283 nan 8.240 nan 0.000 1.198 28 T N -1.291 113.276 114.554 0.021 0.000 2.799 28 T HA 0.841 5.191 4.350 0.000 0.000 0.286 28 T C 1.598 176.341 174.700 0.071 0.000 0.973 28 T CA -0.022 62.111 62.100 0.055 0.000 1.035 28 T CB 1.755 70.653 68.868 0.050 0.000 0.932 28 T HN 0.903 nan 8.240 nan 0.000 0.469 29 A N 2.663 125.545 122.820 0.103 0.000 1.972 29 A HA -0.033 4.287 4.320 0.000 0.000 0.219 29 A C 1.868 179.495 177.584 0.072 0.000 1.169 29 A CA 1.160 53.249 52.037 0.088 0.000 0.635 29 A CB -1.287 17.778 19.000 0.108 0.000 0.810 29 A HN 0.959 nan 8.150 nan 0.000 0.446 30 Y N -0.106 120.194 120.300 -0.000 0.000 2.097 30 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 30 Y C 2.443 178.328 175.900 -0.024 0.000 1.152 30 Y CA 2.258 60.353 58.100 -0.008 0.000 1.136 30 Y CB -0.150 38.304 38.460 -0.011 0.000 0.975 30 Y HN 0.224 nan 8.280 nan 0.000 0.498 31 M N -0.677 119.030 119.600 0.179 0.000 2.200 31 M HA -0.066 4.414 4.480 0.000 0.000 0.265 31 M C 2.465 178.761 176.300 -0.006 0.000 1.066 31 M CA 1.365 56.711 55.300 0.076 0.000 1.127 31 M CB -1.868 30.736 32.600 0.007 0.000 1.379 31 M HN 0.377 nan 8.290 nan 0.000 0.420 32 A N 0.366 123.176 122.820 -0.016 0.000 1.892 32 A HA -0.237 4.083 4.320 0.000 0.000 0.218 32 A C 2.197 179.725 177.584 -0.094 0.000 1.188 32 A CA 2.214 54.221 52.037 -0.049 0.000 0.631 32 A CB -0.856 18.128 19.000 -0.027 0.000 0.822 32 A HN 0.602 nan 8.150 nan 0.000 0.447 33 E N -0.231 119.905 120.200 -0.106 0.000 2.077 33 E HA -0.164 4.186 4.350 0.000 0.000 0.193 33 E C 1.915 178.335 176.600 -0.301 0.000 0.989 33 E CA 1.244 57.525 56.400 -0.198 0.000 0.800 33 E CB -0.251 29.365 29.700 -0.140 0.000 0.746 33 E HN 0.666 nan 8.360 nan 0.000 0.452 34 I N 1.138 121.603 120.570 -0.175 0.000 2.163 34 I HA -0.303 3.867 4.170 0.000 0.000 0.243 34 I C 2.656 178.699 176.117 -0.123 0.000 1.085 34 I CA 1.161 62.389 61.300 -0.120 0.000 1.347 34 I CB -0.500 37.497 38.000 -0.004 0.000 1.044 34 I HN 0.214 nan 8.210 nan 0.000 0.408 35 A N 0.836 123.598 122.820 -0.097 0.000 1.908 35 A HA -0.204 4.116 4.320 0.000 0.000 0.218 35 A C 2.538 180.070 177.584 -0.087 0.000 1.181 35 A CA 1.970 53.967 52.037 -0.068 0.000 0.627 35 A CB -0.855 18.092 19.000 -0.087 0.000 0.818 35 A HN 0.466 nan 8.150 nan 0.000 0.445 36 A N -0.282 122.412 122.820 -0.210 0.000 2.019 36 A HA -0.101 4.219 4.320 0.000 0.000 0.219 36 A C 2.328 179.728 177.584 -0.307 0.000 1.164 36 A CA 2.343 54.226 52.037 -0.257 0.000 0.644 36 A CB -1.367 17.388 19.000 -0.408 0.000 0.805 36 A HN 0.872 nan 8.150 nan 0.000 0.449 37 T N -3.561 110.757 114.554 -0.393 0.000 3.051 37 T HA -0.024 4.326 4.350 0.000 0.000 0.269 37 T C 1.740 176.426 174.700 -0.024 0.000 1.127 37 T CA 1.538 63.521 62.100 -0.195 0.000 1.107 37 T CB -0.356 68.419 68.868 -0.155 0.000 0.898 37 T HN 0.229 nan 8.240 nan 0.000 0.517 38 S N 0.649 116.361 115.700 0.020 0.000 2.453 38 S HA 0.303 4.774 4.470 0.000 0.000 0.231 38 S C 1.712 176.335 174.600 0.038 0.000 1.005 38 S CA 0.671 58.911 58.200 0.067 0.000 0.949 38 S CB -0.763 62.559 63.200 0.204 0.000 0.774 38 S HN 1.058 nan 8.310 nan 0.000 0.510 39 G N 0.821 109.670 108.800 0.082 0.000 2.221 39 G HA2 -0.283 3.678 3.960 0.000 0.000 0.265 39 G HA3 -0.283 3.678 3.960 0.000 0.000 0.265 39 G C -0.103 174.822 174.900 0.043 0.000 1.041 39 G CA -0.081 45.065 45.100 0.076 0.000 0.807 39 G HN 0.467 nan 8.290 nan 0.000 0.502 40 Y N 0.296 120.622 120.300 0.043 0.000 2.652 40 Y HA 0.101 4.651 4.550 0.000 0.000 0.344 40 Y C 1.909 177.886 175.900 0.129 0.000 1.254 40 Y CA 0.605 58.739 58.100 0.057 0.000 1.480 40 Y CB 0.494 38.949 38.460 -0.008 0.000 1.345 40 Y HN 0.192 nan 8.280 nan 0.000 0.617 41 D N 1.111 121.720 120.400 0.348 0.000 2.144 41 D HA -0.142 4.498 4.640 0.000 0.000 0.200 41 D C 0.126 176.762 176.300 0.559 0.000 0.978 41 D CA 1.440 55.688 54.000 0.413 0.000 0.833 41 D CB 0.025 41.106 40.800 0.470 0.000 0.961 41 D HN 0.559 nan 8.370 nan 0.000 0.470 42 W N 0.123 121.605 121.300 0.304 0.000 3.083 42 W HA 0.620 5.280 4.660 0.000 0.000 0.333 42 W C -1.851 174.737 176.519 0.115 0.000 1.217 42 W CA -1.104 56.366 57.345 0.208 0.000 1.170 42 W CB 0.441 30.043 29.460 0.237 0.000 1.437 42 W HN -0.357 nan 8.180 nan 0.000 0.557 43 L N 4.018 125.297 121.223 0.093 0.000 2.376 43 L HA 0.361 4.701 4.340 0.000 0.000 0.275 43 L C -0.334 176.444 176.870 -0.154 0.000 0.987 43 L CA -1.008 53.746 54.840 -0.143 0.000 0.828 43 L CB 2.047 44.047 42.059 -0.098 0.000 1.249 43 L HN 0.316 nan 8.230 nan 0.000 0.409 44 L N 5.524 126.530 121.223 -0.362 0.000 2.268 44 L HA 0.449 4.789 4.340 0.000 0.000 0.289 44 L C -0.301 176.253 176.870 -0.525 0.000 1.064 44 L CA -0.084 54.445 54.840 -0.519 0.000 0.824 44 L CB 0.886 42.255 42.059 -1.150 0.000 1.202 44 L HN 0.567 nan 8.230 nan 0.000 0.433 45 I N 4.888 125.249 120.570 -0.349 0.000 2.308 45 I HA 0.047 4.217 4.170 0.000 0.000 0.293 45 I C 0.146 176.090 176.117 -0.290 0.000 1.078 45 I CA -0.129 61.015 61.300 -0.260 0.000 1.292 45 I CB 0.685 38.588 38.000 -0.161 0.000 1.423 45 I HN 0.509 nan 8.210 nan 0.000 0.493 46 D N 5.741 125.970 120.400 -0.284 0.000 2.453 46 D HA 0.173 4.813 4.640 0.000 0.000 0.223 46 D C 1.141 177.382 176.300 -0.099 0.000 1.183 46 D CA -0.213 53.648 54.000 -0.231 0.000 0.933 46 D CB 1.093 41.799 40.800 -0.156 0.000 1.038 46 D HN 0.642 nan 8.370 nan 0.000 0.513 47 G N 2.902 111.638 108.800 -0.108 0.000 2.985 47 G HA2 -0.101 3.860 3.960 0.000 0.000 0.209 47 G HA3 -0.101 3.860 3.960 0.000 0.000 0.209 47 G C 1.028 175.880 174.900 -0.080 0.000 1.165 47 G CA -0.135 44.919 45.100 -0.077 0.000 0.776 47 G HN 0.523 nan 8.290 nan 0.000 0.541 48 E N -0.466 119.682 120.200 -0.087 0.000 2.099 48 E HA -0.005 4.345 4.350 0.000 0.000 0.191 48 E C 1.182 177.601 176.600 -0.302 0.000 0.962 48 E CA 0.196 56.484 56.400 -0.188 0.000 0.826 48 E CB 0.174 29.761 29.700 -0.189 0.000 0.788 48 E HN 0.417 nan 8.360 nan 0.000 0.461 49 H N -1.060 118.050 119.070 0.067 0.000 2.755 49 H HA 0.417 4.973 4.556 0.000 0.000 0.273 49 H C -0.399 174.964 175.328 0.058 0.000 1.055 49 H CA 0.379 56.470 56.048 0.072 0.000 1.191 49 H CB 1.227 31.051 29.762 0.104 0.000 1.536 49 H HN 0.054 nan 8.280 nan 0.000 0.529 50 A N 1.985 124.872 122.820 0.111 0.000 2.355 50 A HA 0.481 4.801 4.320 0.000 0.000 0.324 50 A C -2.323 175.274 177.584 0.022 0.000 1.117 50 A CA -1.656 50.420 52.037 0.065 0.000 0.785 50 A CB 1.400 20.433 19.000 0.054 0.000 1.254 50 A HN -0.108 nan 8.150 nan 0.000 0.453 51 P HA 0.113 nan 4.420 nan 0.000 0.220 51 P C -0.878 176.420 177.300 -0.003 0.000 1.806 51 P CA -0.194 62.908 63.100 0.004 0.000 0.976 51 P CB -0.348 31.357 31.700 0.010 0.000 1.952 52 N N 1.347 120.040 118.700 -0.012 0.000 2.488 52 N HA 0.131 4.871 4.740 0.000 0.000 0.274 52 N C 0.875 176.370 175.510 -0.025 0.000 1.111 52 N CA 0.284 53.322 53.050 -0.019 0.000 0.974 52 N CB 1.326 39.794 38.487 -0.031 0.000 1.089 52 N HN 0.283 nan 8.380 nan 0.000 0.465 53 T N -1.069 113.471 114.554 -0.023 0.000 2.824 53 T HA 0.214 4.565 4.350 0.000 0.000 0.277 53 T C 1.614 176.287 174.700 -0.046 0.000 0.975 53 T CA -0.651 61.430 62.100 -0.032 0.000 0.966 53 T CB 0.803 69.654 68.868 -0.029 0.000 1.054 53 T HN 0.247 nan 8.240 nan 0.000 0.533 54 I N 0.826 121.366 120.570 -0.049 0.000 2.361 54 I HA -0.130 4.040 4.170 0.000 0.000 0.251 54 I C 2.490 178.559 176.117 -0.079 0.000 1.133 54 I CA 1.491 62.761 61.300 -0.050 0.000 1.413 54 I CB -0.737 37.235 38.000 -0.046 0.000 1.073 54 I HN 0.593 nan 8.210 nan 0.000 0.424 55 Q N 0.141 119.861 119.800 -0.133 0.000 2.119 55 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 55 Q C 1.871 177.608 176.000 -0.437 0.000 0.972 55 Q CA 1.653 57.274 55.803 -0.304 0.000 0.847 55 Q CB -0.449 28.151 28.738 -0.228 0.000 0.903 55 Q HN 0.560 nan 8.270 nan 0.000 0.433 56 D N 0.672 120.973 120.400 -0.164 0.000 2.117 56 D HA -0.100 4.540 4.640 0.000 0.000 0.197 56 D C 2.181 178.457 176.300 -0.039 0.000 0.987 56 D CA 0.691 54.663 54.000 -0.047 0.000 0.829 56 D CB -0.165 40.634 40.800 -0.001 0.000 0.961 56 D HN 0.201 nan 8.370 nan 0.000 0.460 57 L N -0.298 120.897 121.223 -0.047 0.000 1.994 57 L HA -0.221 4.119 4.340 0.000 0.000 0.208 57 L C 2.509 179.377 176.870 -0.003 0.000 1.071 57 L CA 1.146 55.969 54.840 -0.028 0.000 0.745 57 L CB -0.654 41.386 42.059 -0.030 0.000 0.892 57 L HN 0.037 nan 8.230 nan 0.000 0.431 58 Y N 0.740 120.953 120.300 -0.146 0.000 2.081 58 Y HA -0.353 4.197 4.550 0.000 0.000 0.280 58 Y C 2.732 178.626 175.900 -0.010 0.000 1.163 58 Y CA 2.164 60.201 58.100 -0.105 0.000 1.135 58 Y CB -0.469 37.888 38.460 -0.173 0.000 0.970 58 Y HN 0.234 nan 8.280 nan 0.000 0.498 59 H N -1.433 117.746 119.070 0.182 0.000 2.387 59 H HA -0.170 4.386 4.556 0.000 0.000 0.299 59 H C 2.200 177.541 175.328 0.022 0.000 1.090 59 H CA 1.164 57.272 56.048 0.100 0.000 1.332 59 H CB -0.093 29.735 29.762 0.110 0.000 1.386 59 H HN 0.464 nan 8.280 nan 0.000 0.516 60 Q N 0.563 120.427 119.800 0.107 0.000 2.084 60 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 60 Q C 2.341 178.338 176.000 -0.004 0.000 0.978 60 Q CA 1.001 56.825 55.803 0.036 0.000 0.844 60 Q CB 0.040 28.779 28.738 0.001 0.000 0.898 60 Q HN 0.482 nan 8.270 nan 0.000 0.426 61 L N 0.435 121.630 121.223 -0.047 0.000 2.012 61 L HA -0.278 4.062 4.340 0.000 0.000 0.210 61 L C 2.496 179.323 176.870 -0.071 0.000 1.073 61 L CA 1.464 56.252 54.840 -0.086 0.000 0.748 61 L CB -0.520 41.439 42.059 -0.167 0.000 0.891 61 L HN 0.337 nan 8.230 nan 0.000 0.431 62 Q N -0.433 119.315 119.800 -0.086 0.000 2.084 62 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 62 Q C 2.420 178.433 176.000 0.022 0.000 0.978 62 Q CA 1.638 57.417 55.803 -0.039 0.000 0.844 62 Q CB -0.263 28.475 28.738 0.000 0.000 0.898 62 Q HN 0.577 nan 8.270 nan 0.000 0.426 63 A N 0.733 123.578 122.820 0.043 0.000 1.902 63 A HA -0.147 4.173 4.320 0.000 0.000 0.217 63 A C 2.252 179.922 177.584 0.142 0.000 1.181 63 A CA 1.811 53.889 52.037 0.068 0.000 0.623 63 A CB -0.728 18.294 19.000 0.037 0.000 0.818 63 A HN 0.344 nan 8.150 nan 0.000 0.443 64 V N -3.186 116.794 119.914 0.111 0.000 3.235 64 V HA 0.286 4.406 4.120 0.000 0.000 0.259 64 V C 2.325 178.553 176.094 0.224 0.000 1.133 64 V CA 1.025 63.436 62.300 0.186 0.000 1.128 64 V CB -1.111 30.759 31.823 0.078 0.000 0.757 64 V HN 0.514 nan 8.190 nan 0.000 0.469 65 A N 2.104 124.986 122.820 0.103 0.000 1.927 65 A HA -0.137 4.184 4.320 0.000 0.000 0.220 65 A C 0.953 178.540 177.584 0.004 0.000 1.185 65 A CA 2.428 54.490 52.037 0.042 0.000 0.639 65 A CB -2.094 16.907 19.000 0.003 0.000 0.820 65 A HN 0.717 nan 8.150 nan 0.000 0.451 66 P HA 0.039 nan 4.420 nan 0.000 0.241 66 P C -0.305 176.795 177.300 -0.333 0.000 1.191 66 P CA 0.563 63.505 63.100 -0.265 0.000 0.771 66 P CB -0.099 31.340 31.700 -0.434 0.000 0.929 67 Y N -0.618 119.692 120.300 0.017 0.000 2.432 67 Y HA 0.505 5.055 4.550 0.000 0.000 0.322 67 Y C 2.061 177.986 175.900 0.042 0.000 1.246 67 Y CA -0.604 57.514 58.100 0.028 0.000 1.268 67 Y CB 0.424 38.902 38.460 0.030 0.000 1.276 67 Y HN -0.234 nan 8.280 nan 0.000 0.499 68 A N 0.351 123.302 122.820 0.218 0.000 1.969 68 A HA -0.053 4.267 4.320 0.000 0.000 0.218 68 A C 1.031 178.718 177.584 0.172 0.000 1.169 68 A CA 0.686 52.816 52.037 0.155 0.000 0.635 68 A CB -0.795 18.283 19.000 0.129 0.000 0.810 68 A HN 0.605 nan 8.150 nan 0.000 0.445 69 S N 1.670 117.487 115.700 0.195 0.000 2.546 69 S HA 0.185 4.655 4.470 0.000 0.000 0.290 69 S C -0.064 174.647 174.600 0.185 0.000 1.290 69 S CA -0.077 58.244 58.200 0.202 0.000 1.069 69 S CB 0.327 63.634 63.200 0.179 0.000 0.846 69 S HN 0.458 nan 8.310 nan 0.000 0.495 70 Q N 3.659 123.594 119.800 0.225 0.000 2.257 70 Q HA 0.357 4.697 4.340 0.000 0.000 0.255 70 Q C -2.310 173.757 176.000 0.111 0.000 0.920 70 Q CA -2.445 53.460 55.803 0.171 0.000 0.927 70 Q CB 0.980 29.854 28.738 0.226 0.000 1.229 70 Q HN 0.396 nan 8.270 nan 0.000 0.433 71 P HA 0.201 nan 4.420 nan 0.000 0.279 71 P C -0.664 176.566 177.300 -0.118 0.000 1.239 71 P CA -0.284 62.798 63.100 -0.030 0.000 0.789 71 P CB 1.090 32.764 31.700 -0.043 0.000 0.933 72 V N 4.434 124.271 119.914 -0.128 0.000 2.604 72 V HA 0.382 4.502 4.120 0.000 0.000 0.305 72 V C 0.360 176.335 176.094 -0.197 0.000 1.043 72 V CA -0.725 61.443 62.300 -0.220 0.000 0.888 72 V CB 2.046 33.716 31.823 -0.254 0.000 0.995 72 V HN 0.423 nan 8.190 nan 0.000 0.429 73 I N 4.320 124.773 120.570 -0.194 0.000 2.354 73 I HA 0.500 4.670 4.170 0.000 0.000 0.292 73 I C 0.094 176.103 176.117 -0.180 0.000 0.989 73 I CA -0.435 60.760 61.300 -0.175 0.000 1.188 73 I CB 1.743 39.665 38.000 -0.129 0.000 1.342 73 I HN 0.647 nan 8.210 nan 0.000 0.457 74 R N 8.825 129.206 120.500 -0.199 0.000 2.265 74 R HA 0.462 4.802 4.340 0.000 0.000 0.328 74 R C -2.559 173.669 176.300 -0.119 0.000 0.969 74 R CA -1.328 54.674 56.100 -0.163 0.000 0.832 74 R CB 1.513 31.698 30.300 -0.191 0.000 1.139 74 R HN 0.305 nan 8.270 nan 0.000 0.457 75 P HA 0.026 nan 4.420 nan 0.000 0.277 75 P C 0.652 177.907 177.300 -0.075 0.000 1.271 75 P CA -0.420 62.634 63.100 -0.076 0.000 0.795 75 P CB 0.942 32.605 31.700 -0.062 0.000 1.101 76 V N -0.803 119.068 119.914 -0.072 0.000 2.407 76 V HA -0.153 3.967 4.120 0.000 0.000 0.248 76 V C 1.210 177.260 176.094 -0.073 0.000 1.055 76 V CA 1.970 64.219 62.300 -0.085 0.000 1.049 76 V CB -1.474 30.305 31.823 -0.072 0.000 0.662 76 V HN 0.755 nan 8.190 nan 0.000 0.455 77 E N -0.982 119.188 120.200 -0.051 0.000 2.412 77 E HA 0.534 4.884 4.350 0.000 0.000 0.279 77 E C 0.094 176.677 176.600 -0.028 0.000 0.984 77 E CA -0.351 56.029 56.400 -0.034 0.000 0.788 77 E CB 1.333 31.018 29.700 -0.025 0.000 1.277 77 E HN -0.007 nan 8.360 nan 0.000 0.455 78 G N 1.104 109.893 108.800 -0.018 0.000 3.392 78 G HA2 0.161 4.121 3.960 0.000 0.000 0.247 78 G HA3 0.161 4.121 3.960 0.000 0.000 0.247 78 G C 0.197 175.088 174.900 -0.015 0.000 1.161 78 G CA 0.112 45.202 45.100 -0.017 0.000 1.739 78 G HN 0.491 nan 8.290 nan 0.000 0.619 79 S N -0.819 114.870 115.700 -0.017 0.000 2.632 79 S HA 0.316 4.786 4.470 0.000 0.000 0.267 79 S C 1.395 175.985 174.600 -0.017 0.000 1.276 79 S CA -0.628 57.564 58.200 -0.014 0.000 0.998 79 S CB 2.264 65.456 63.200 -0.013 0.000 0.953 79 S HN 0.256 nan 8.310 nan 0.000 0.547 80 K N 1.269 121.661 120.400 -0.013 0.000 2.020 80 K HA -0.077 4.243 4.320 0.000 0.000 0.212 80 K C -0.769 175.822 176.600 -0.016 0.000 1.050 80 K CA 1.739 58.017 56.287 -0.015 0.000 0.929 80 K CB -1.256 31.239 32.500 -0.009 0.000 0.714 80 K HN 0.591 nan 8.250 nan 0.000 0.443 81 P HA -0.123 nan 4.420 nan 0.000 0.219 81 P C 1.451 178.740 177.300 -0.018 0.000 1.150 81 P CA 1.205 64.297 63.100 -0.013 0.000 0.814 81 P CB -0.018 31.677 31.700 -0.010 0.000 0.787 82 L N -1.207 120.003 121.223 -0.022 0.000 2.156 82 L HA -0.051 4.289 4.340 0.000 0.000 0.208 82 L C 2.714 179.565 176.870 -0.033 0.000 1.095 82 L CA 0.923 55.746 54.840 -0.028 0.000 0.770 82 L CB -0.633 41.407 42.059 -0.031 0.000 0.914 82 L HN -0.151 nan 8.230 nan 0.000 0.439 83 I N 0.024 120.574 120.570 -0.034 0.000 2.202 83 I HA -0.301 3.869 4.170 0.000 0.000 0.242 83 I C 2.692 178.785 176.117 -0.041 0.000 1.091 83 I CA 1.181 62.456 61.300 -0.042 0.000 1.368 83 I CB -0.229 37.745 38.000 -0.044 0.000 1.058 83 I HN 0.233 nan 8.210 nan 0.000 0.410 84 K N 1.021 121.401 120.400 -0.034 0.000 2.034 84 K HA -0.303 4.017 4.320 0.000 0.000 0.214 84 K C 2.108 178.696 176.600 -0.019 0.000 1.051 84 K CA 1.970 58.241 56.287 -0.026 0.000 0.931 84 K CB -0.172 32.321 32.500 -0.013 0.000 0.715 84 K HN 0.353 nan 8.250 nan 0.000 0.446 85 Q N 0.109 119.898 119.800 -0.019 0.000 2.061 85 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 85 Q C 2.260 178.254 176.000 -0.010 0.000 0.984 85 Q CA 2.099 57.893 55.803 -0.015 0.000 0.846 85 Q CB -0.186 28.541 28.738 -0.019 0.000 0.902 85 Q HN 0.480 nan 8.270 nan 0.000 0.421 86 V N -1.844 118.057 119.914 -0.022 0.000 2.453 86 V HA -0.168 3.952 4.120 0.000 0.000 0.247 86 V C 2.065 178.143 176.094 -0.027 0.000 1.048 86 V CA 1.216 63.501 62.300 -0.025 0.000 1.049 86 V CB -0.778 31.018 31.823 -0.045 0.000 0.672 86 V HN 0.236 nan 8.190 nan 0.000 0.457 87 L N 0.235 121.439 121.223 -0.031 0.000 2.046 87 L HA -0.120 4.220 4.340 0.000 0.000 0.208 87 L C 2.581 179.444 176.870 -0.011 0.000 1.077 87 L CA 1.994 56.820 54.840 -0.024 0.000 0.747 87 L CB -0.826 41.210 42.059 -0.039 0.000 0.896 87 L HN 0.301 nan 8.230 nan 0.000 0.432 88 D N 0.315 120.706 120.400 -0.014 0.000 2.178 88 D HA -0.127 4.513 4.640 0.000 0.000 0.202 88 D C 2.058 178.333 176.300 -0.042 0.000 0.974 88 D CA 1.204 55.183 54.000 -0.034 0.000 0.841 88 D CB -0.044 40.744 40.800 -0.020 0.000 0.953 88 D HN 0.518 nan 8.370 nan 0.000 0.478 89 I N -3.275 117.309 120.570 0.023 0.000 3.444 89 I HA 0.195 4.365 4.170 0.000 0.000 0.287 89 I C 1.204 177.302 176.117 -0.030 0.000 1.302 89 I CA 0.792 62.157 61.300 0.108 0.000 1.368 89 I CB -0.120 38.039 38.000 0.265 0.000 1.048 89 I HN 0.015 nan 8.210 nan 0.000 0.487 90 G N 1.360 110.123 108.800 -0.061 0.000 2.131 90 G HA2 -0.166 3.794 3.960 0.000 0.000 0.223 90 G HA3 -0.166 3.794 3.960 0.000 0.000 0.223 90 G C 0.355 175.219 174.900 -0.061 0.000 0.990 90 G CA -0.145 44.910 45.100 -0.076 0.000 0.671 90 G HN 0.934 nan 8.290 nan 0.000 0.521 91 A N 0.066 122.852 122.820 -0.058 0.000 2.476 91 A HA 0.553 4.873 4.320 0.000 0.000 0.275 91 A C 1.236 178.783 177.584 -0.063 0.000 1.133 91 A CA 1.027 53.022 52.037 -0.069 0.000 0.797 91 A CB 0.147 19.100 19.000 -0.078 0.000 1.081 91 A HN 0.586 nan 8.150 nan 0.000 0.510 92 Q N 1.288 121.050 119.800 -0.063 0.000 2.424 92 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 92 Q C -0.305 175.640 176.000 -0.091 0.000 0.933 92 Q CA 0.794 56.564 55.803 -0.055 0.000 0.929 92 Q CB 0.392 29.112 28.738 -0.029 0.000 1.037 92 Q HN 0.722 nan 8.270 nan 0.000 0.511 93 T N 1.270 115.738 114.554 -0.144 0.000 2.840 93 T HA 0.518 4.868 4.350 0.000 0.000 0.287 93 T C -0.755 173.805 174.700 -0.233 0.000 0.991 93 T CA -0.461 61.505 62.100 -0.225 0.000 0.964 93 T CB 1.180 69.802 68.868 -0.411 0.000 0.954 93 T HN 0.011 nan 8.240 nan 0.000 0.438 94 L N 3.364 124.468 121.223 -0.197 0.000 2.346 94 L HA 0.647 4.987 4.340 0.000 0.000 0.276 94 L C -0.884 175.885 176.870 -0.169 0.000 1.006 94 L CA -1.252 53.488 54.840 -0.165 0.000 0.817 94 L CB 1.845 43.836 42.059 -0.115 0.000 1.272 94 L HN 0.382 nan 8.230 nan 0.000 0.421 95 L N 4.768 125.894 121.223 -0.163 0.000 2.276 95 L HA 0.489 4.829 4.340 0.000 0.000 0.286 95 L C -0.625 176.192 176.870 -0.088 0.000 1.024 95 L CA -0.127 54.635 54.840 -0.129 0.000 0.826 95 L CB 0.856 42.803 42.059 -0.187 0.000 1.211 95 L HN 0.305 nan 8.230 nan 0.000 0.422 96 I N 7.836 128.385 120.570 -0.036 0.000 2.312 96 I HA 0.397 4.567 4.170 0.000 0.000 0.290 96 I C -2.107 174.023 176.117 0.023 0.000 1.008 96 I CA -2.311 58.980 61.300 -0.014 0.000 1.226 96 I CB 1.057 39.054 38.000 -0.005 0.000 1.371 96 I HN 0.429 nan 8.210 nan 0.000 0.468 97 P HA 0.186 nan 4.420 nan 0.000 0.276 97 P C 0.133 177.475 177.300 0.069 0.000 1.244 97 P CA -0.384 62.754 63.100 0.063 0.000 0.801 97 P CB 0.836 32.568 31.700 0.054 0.000 1.006 98 M N -1.378 118.280 119.600 0.097 0.000 2.249 98 M HA -0.133 4.347 4.480 0.000 0.000 0.198 98 M C -0.938 175.403 176.300 0.068 0.000 0.394 98 M CA 0.437 55.787 55.300 0.084 0.000 0.427 98 M CB -2.530 30.110 32.600 0.067 0.000 1.307 98 M HN 0.062 nan 8.290 nan 0.000 0.924 99 V N 1.441 121.401 119.914 0.078 0.000 2.387 99 V HA 0.082 4.202 4.120 0.000 0.000 0.260 99 V C 1.227 177.361 176.094 0.066 0.000 1.054 99 V CA 0.061 62.400 62.300 0.065 0.000 0.967 99 V CB 1.071 32.936 31.823 0.070 0.000 1.036 99 V HN 0.295 nan 8.190 nan 0.000 0.481 100 D N 2.155 122.586 120.400 0.052 0.000 2.392 100 D HA 0.096 4.736 4.640 0.000 0.000 0.206 100 D C 1.053 177.377 176.300 0.040 0.000 1.046 100 D CA 0.713 54.742 54.000 0.048 0.000 0.865 100 D CB 0.897 41.721 40.800 0.042 0.000 0.969 100 D HN 0.708 nan 8.370 nan 0.000 0.509 101 T N -3.592 110.984 114.554 0.036 0.000 2.896 101 T HA 0.647 4.997 4.350 0.000 0.000 0.297 101 T C 1.047 175.764 174.700 0.030 0.000 1.108 101 T CA -0.324 61.794 62.100 0.030 0.000 1.004 101 T CB 2.078 70.961 68.868 0.024 0.000 1.159 101 T HN -0.180 nan 8.240 nan 0.000 0.499 102 A N 0.599 123.435 122.820 0.026 0.000 1.940 102 A HA -0.041 4.279 4.320 0.000 0.000 0.219 102 A C 2.146 179.742 177.584 0.021 0.000 1.176 102 A CA 2.196 54.248 52.037 0.024 0.000 0.631 102 A CB -1.144 17.869 19.000 0.021 0.000 0.814 102 A HN 0.964 nan 8.150 nan 0.000 0.446 103 E N 0.320 120.532 120.200 0.019 0.000 2.038 103 E HA -0.228 4.122 4.350 0.000 0.000 0.195 103 E C 2.149 178.759 176.600 0.017 0.000 1.000 103 E CA 2.047 58.457 56.400 0.017 0.000 0.803 103 E CB -0.443 29.266 29.700 0.015 0.000 0.750 103 E HN 0.720 nan 8.360 nan 0.000 0.448 104 Q N -0.446 119.365 119.800 0.019 0.000 2.096 104 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 104 Q C 2.194 178.205 176.000 0.019 0.000 0.982 104 Q CA 1.524 57.338 55.803 0.019 0.000 0.850 104 Q CB -0.278 28.474 28.738 0.023 0.000 0.901 104 Q HN 0.388 nan 8.270 nan 0.000 0.422 105 A N 1.255 124.089 122.820 0.023 0.000 1.902 105 A HA -0.196 4.124 4.320 0.000 0.000 0.217 105 A C 2.014 179.607 177.584 0.015 0.000 1.181 105 A CA 1.275 53.326 52.037 0.023 0.000 0.623 105 A CB -0.394 18.624 19.000 0.030 0.000 0.818 105 A HN 0.202 nan 8.150 nan 0.000 0.443 106 R N -0.964 119.544 120.500 0.015 0.000 2.081 106 R HA -0.132 4.208 4.340 0.000 0.000 0.235 106 R C 2.404 178.710 176.300 0.009 0.000 1.131 106 R CA 1.421 57.528 56.100 0.012 0.000 0.960 106 R CB -0.247 30.062 30.300 0.015 0.000 0.856 106 R HN 0.500 nan 8.270 nan 0.000 0.436 107 Q N 0.162 119.967 119.800 0.008 0.000 2.084 107 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 107 Q C 2.278 178.277 176.000 -0.002 0.000 0.978 107 Q CA 1.231 57.037 55.803 0.005 0.000 0.844 107 Q CB -0.413 28.329 28.738 0.006 0.000 0.898 107 Q HN 0.201 nan 8.270 nan 0.000 0.426 108 V N 0.334 120.246 119.914 -0.002 0.000 2.295 108 V HA -0.219 3.901 4.120 0.000 0.000 0.246 108 V C 2.492 178.573 176.094 -0.020 0.000 1.049 108 V CA 1.477 63.771 62.300 -0.011 0.000 1.024 108 V CB -0.696 31.123 31.823 -0.005 0.000 0.648 108 V HN 0.100 nan 8.190 nan 0.000 0.447 109 V N -0.385 119.521 119.914 -0.015 0.000 2.295 109 V HA -0.272 3.848 4.120 0.000 0.000 0.246 109 V C 2.666 178.747 176.094 -0.022 0.000 1.049 109 V CA 2.379 64.666 62.300 -0.022 0.000 1.024 109 V CB -0.843 30.972 31.823 -0.013 0.000 0.648 109 V HN 0.620 nan 8.190 nan 0.000 0.447 110 S N 0.122 115.818 115.700 -0.006 0.000 2.383 110 S HA -0.223 4.247 4.470 0.000 0.000 0.229 110 S C 2.073 176.662 174.600 -0.019 0.000 1.030 110 S CA 1.658 59.858 58.200 0.001 0.000 1.002 110 S CB -0.400 62.806 63.200 0.010 0.000 0.829 110 S HN 0.636 nan 8.310 nan 0.000 0.467 111 A N 0.373 123.176 122.820 -0.028 0.000 2.070 111 A HA -0.043 4.277 4.320 0.000 0.000 0.220 111 A C 2.255 179.791 177.584 -0.081 0.000 1.159 111 A CA 2.021 54.033 52.037 -0.043 0.000 0.656 111 A CB -1.049 17.931 19.000 -0.034 0.000 0.800 111 A HN 0.781 nan 8.150 nan 0.000 0.453 112 T N -3.512 110.987 114.554 -0.091 0.000 3.060 112 T HA 0.284 4.634 4.350 0.000 0.000 0.249 112 T C 0.717 175.295 174.700 -0.203 0.000 1.079 112 T CA -0.255 61.763 62.100 -0.137 0.000 1.013 112 T CB -0.007 68.796 68.868 -0.108 0.000 0.975 112 T HN 0.365 nan 8.240 nan 0.000 0.518 113 R N 0.396 120.805 120.500 -0.152 0.000 2.562 113 R HA 0.535 4.875 4.340 0.000 0.000 0.298 113 R C -1.222 175.025 176.300 -0.088 0.000 0.961 113 R CA -0.839 55.189 56.100 -0.120 0.000 0.881 113 R CB 1.125 31.436 30.300 0.018 0.000 1.159 113 R HN 0.198 nan 8.270 nan 0.000 0.450 114 Y N 2.140 122.483 120.300 0.072 0.000 2.379 114 Y HA 0.131 4.681 4.550 0.000 0.000 0.337 114 Y C -1.687 174.252 175.900 0.066 0.000 1.238 114 Y CA -1.961 56.178 58.100 0.065 0.000 1.405 114 Y CB -0.060 38.437 38.460 0.061 0.000 1.310 114 Y HN 0.382 nan 8.280 nan 0.000 0.569 115 P HA -0.065 nan 4.420 nan 0.000 0.264 115 P C -1.797 175.504 177.300 0.002 0.000 1.179 115 P CA -0.552 62.588 63.100 0.067 0.000 0.763 115 P CB 0.263 31.988 31.700 0.042 0.000 0.806 116 P HA -0.036 nan 4.420 nan 0.000 0.240 116 P C 0.624 177.798 177.300 -0.210 0.000 1.190 116 P CA 1.024 63.981 63.100 -0.238 0.000 0.781 116 P CB 0.050 31.532 31.700 -0.362 0.000 0.931 117 Y N 0.628 120.946 120.300 0.030 0.000 2.439 117 Y HA 0.210 4.760 4.550 -0.000 0.000 0.292 117 Y C 1.931 177.833 175.900 0.003 0.000 1.130 117 Y CA 1.044 59.152 58.100 0.012 0.000 1.254 117 Y CB -0.481 37.983 38.460 0.006 0.000 1.000 117 Y HN 0.051 nan 8.280 nan 0.000 0.554 118 G N -1.040 107.835 108.800 0.124 0.000 2.578 118 G HA2 0.269 4.229 3.960 0.000 0.000 0.302 118 G HA3 0.269 4.229 3.960 0.000 0.000 0.302 118 G C -0.328 174.601 174.900 0.049 0.000 1.243 118 G CA -0.548 44.591 45.100 0.065 0.000 0.843 118 G HN 0.014 nan 8.290 nan 0.000 0.486 119 E N -0.497 119.718 120.200 0.026 0.000 2.498 119 E HA 0.144 4.494 4.350 0.000 0.000 0.203 119 E C 0.979 177.599 176.600 0.033 0.000 1.013 119 E CA -0.430 55.987 56.400 0.028 0.000 0.927 119 E CB 0.746 30.454 29.700 0.014 0.000 1.012 119 E HN 0.281 nan 8.360 nan 0.000 0.482 120 R N 1.470 121.969 120.500 -0.001 0.000 2.480 120 R HA 0.040 4.380 4.340 0.000 0.000 0.303 120 R C 0.143 176.531 176.300 0.147 0.000 0.985 120 R CA 0.094 56.174 56.100 -0.034 0.000 1.051 120 R CB 0.295 30.406 30.300 -0.315 0.000 0.935 120 R HN 0.012 nan 8.270 nan 0.000 0.410 121 G N 3.473 112.352 108.800 0.131 0.000 2.406 121 G HA2 0.276 4.236 3.960 0.000 0.000 0.251 121 G HA3 0.276 4.236 3.960 0.000 0.000 0.251 121 G C 0.236 175.303 174.900 0.278 0.000 1.271 121 G CA -0.421 44.779 45.100 0.168 0.000 0.859 121 G HN 0.635 nan 8.290 nan 0.000 0.540 122 V N 1.358 121.404 119.914 0.220 0.000 3.376 122 V HA 0.765 4.885 4.120 0.000 0.000 0.303 122 V C 1.218 177.374 176.094 0.103 0.000 1.100 122 V CA 0.597 62.988 62.300 0.151 0.000 1.126 122 V CB 1.178 32.976 31.823 -0.042 0.000 1.085 122 V HN 1.980 nan 8.190 nan 0.000 0.480 123 G N 0.619 109.452 108.800 0.055 0.000 2.559 123 G HA2 0.048 4.008 3.960 0.000 0.000 0.202 123 G HA3 0.048 4.008 3.960 0.000 0.000 0.202 123 G C 0.799 175.678 174.900 -0.036 0.000 0.992 123 G CA 0.400 45.507 45.100 0.012 0.000 0.764 123 G HN 1.684 nan 8.290 nan 0.000 0.525 124 A N 0.907 123.703 122.820 -0.040 0.000 2.067 124 A HA 0.385 4.705 4.320 0.000 0.000 0.217 124 A C 2.453 179.798 177.584 -0.398 0.000 1.156 124 A CA 2.292 54.194 52.037 -0.226 0.000 0.683 124 A CB -0.440 18.418 19.000 -0.236 0.000 0.808 124 A HN 0.842 nan 8.150 nan 0.000 0.455 125 S N -0.091 115.453 115.700 -0.259 0.000 2.383 125 S HA -0.146 4.324 4.470 0.000 0.000 0.229 125 S C 1.515 176.020 174.600 -0.160 0.000 1.030 125 S CA 1.631 59.709 58.200 -0.205 0.000 1.002 125 S CB -0.577 62.568 63.200 -0.092 0.000 0.829 125 S HN 1.034 nan 8.310 nan 0.000 0.467 126 V N -1.891 117.957 119.914 -0.110 0.000 3.249 126 V HA 0.794 4.914 4.120 0.000 0.000 0.338 126 V C 0.131 176.198 176.094 -0.045 0.000 1.363 126 V CA -0.107 62.195 62.300 0.003 0.000 1.205 126 V CB -0.907 30.951 31.823 0.057 0.000 1.164 126 V HN 0.380 nan 8.190 nan 0.000 0.458 127 A N 0.435 123.015 122.820 -0.399 0.000 2.504 127 A HA 0.717 5.037 4.320 0.000 0.000 0.285 127 A C 0.962 177.776 177.584 -1.284 0.000 1.261 127 A CA -0.341 51.372 52.037 -0.539 0.000 0.741 127 A CB 1.053 19.914 19.000 -0.231 0.000 1.327 127 A HN 0.149 nan 8.150 nan 0.000 0.441 128 R N -0.889 119.032 120.500 -0.965 0.000 2.115 128 R HA -0.082 4.258 4.340 0.000 0.000 0.230 128 R C 1.975 177.858 176.300 -0.694 0.000 1.111 128 R CA 1.825 57.246 56.100 -1.131 0.000 0.976 128 R CB -0.425 29.705 30.300 -0.283 0.000 0.870 128 R HN 0.802 nan 8.270 nan 0.000 0.445 129 A N 0.728 123.258 122.820 -0.483 0.000 1.917 129 A HA -0.151 4.169 4.320 0.000 0.000 0.219 129 A C 2.053 179.345 177.584 -0.488 0.000 1.182 129 A CA 1.905 53.724 52.037 -0.365 0.000 0.633 129 A CB -0.612 18.219 19.000 -0.281 0.000 0.819 129 A HN 0.484 nan 8.150 nan 0.000 0.448 130 A N -1.785 120.595 122.820 -0.735 0.000 2.415 130 A HA 0.371 4.691 4.320 0.000 0.000 0.248 130 A C 0.663 178.051 177.584 -0.326 0.000 1.299 130 A CA -0.204 51.494 52.037 -0.565 0.000 0.899 130 A CB -0.112 18.489 19.000 -0.664 0.000 0.997 130 A HN 0.317 nan 8.150 nan 0.000 0.506 131 R N -0.754 119.488 120.500 -0.430 0.000 3.225 131 R HA -0.197 4.143 4.340 0.000 0.000 0.245 131 R C -0.663 175.673 176.300 0.059 0.000 0.928 131 R CA 0.785 56.738 56.100 -0.245 0.000 0.632 131 R CB -2.696 27.627 30.300 0.038 0.000 1.038 131 R HN 0.868 nan 8.270 nan 0.000 0.461 132 W N -1.383 119.891 121.300 -0.043 0.000 5.770 132 W HA -0.289 4.371 4.660 0.000 0.000 0.389 132 W C 1.197 177.699 176.519 -0.028 0.000 1.469 132 W CA 1.344 58.669 57.345 -0.033 0.000 0.975 132 W CB -2.198 27.255 29.460 -0.011 0.000 2.622 132 W HN 0.851 nan 8.180 nan 0.000 1.500 133 G N -1.253 107.564 108.800 0.027 0.000 2.176 133 G HA2 -0.401 3.559 3.960 0.000 0.000 0.253 133 G HA3 -0.401 3.559 3.960 0.000 0.000 0.253 133 G C 1.048 175.980 174.900 0.053 0.000 0.979 133 G CA 0.610 45.729 45.100 0.033 0.000 0.641 133 G HN 0.286 nan 8.290 nan 0.000 0.530 134 R N -0.074 120.471 120.500 0.075 0.000 2.148 134 R HA 0.226 4.566 4.340 0.000 0.000 0.223 134 R C 1.395 177.728 176.300 0.056 0.000 1.088 134 R CA 0.737 56.881 56.100 0.073 0.000 0.985 134 R CB -0.029 30.331 30.300 0.101 0.000 0.880 134 R HN 0.461 nan 8.270 nan 0.000 0.451 135 I N 2.911 123.508 120.570 0.045 0.000 2.308 135 I HA 0.052 4.222 4.170 0.000 0.000 0.293 135 I C 0.021 176.189 176.117 0.086 0.000 1.078 135 I CA -0.226 61.117 61.300 0.073 0.000 1.292 135 I CB 0.136 38.205 38.000 0.115 0.000 1.423 135 I HN 0.174 nan 8.210 nan 0.000 0.493 136 E N 6.587 126.829 120.200 0.070 0.000 2.331 136 E HA 0.175 4.525 4.350 0.000 0.000 0.272 136 E C 0.131 176.772 176.600 0.069 0.000 1.036 136 E CA -0.474 55.963 56.400 0.061 0.000 0.864 136 E CB 0.759 30.484 29.700 0.042 0.000 1.035 136 E HN 0.431 nan 8.360 nan 0.000 0.408 137 N N 1.437 120.176 118.700 0.065 0.000 2.740 137 N HA -0.256 4.484 4.740 0.000 0.000 0.248 137 N C 0.359 175.911 175.510 0.071 0.000 1.062 137 N CA 0.321 53.403 53.050 0.052 0.000 0.704 137 N CB -0.899 37.604 38.487 0.026 0.000 0.968 137 N HN 0.616 nan 8.380 nan 0.000 0.547 138 Y N 0.836 121.131 120.300 -0.007 0.000 2.069 138 Y HA -0.257 4.293 4.550 0.000 0.000 0.278 138 Y C 2.559 178.482 175.900 0.039 0.000 1.175 138 Y CA 2.630 60.736 58.100 0.009 0.000 1.134 138 Y CB -0.303 38.157 38.460 -0.001 0.000 0.965 138 Y HN 0.342 nan 8.280 nan 0.000 0.498 139 M N -0.256 119.354 119.600 0.016 0.000 2.144 139 M HA -0.267 4.213 4.480 0.000 0.000 0.260 139 M C 2.266 178.543 176.300 -0.040 0.000 1.067 139 M CA 2.174 57.440 55.300 -0.057 0.000 1.095 139 M CB -0.344 32.185 32.600 -0.119 0.000 1.365 139 M HN 0.446 nan 8.290 nan 0.000 0.406 140 A N -0.914 121.886 122.820 -0.035 0.000 1.929 140 A HA -0.162 4.158 4.320 0.000 0.000 0.216 140 A C 1.942 179.491 177.584 -0.060 0.000 1.176 140 A CA 1.375 53.399 52.037 -0.021 0.000 0.628 140 A CB -0.498 18.499 19.000 -0.005 0.000 0.816 140 A HN 0.644 nan 8.150 nan 0.000 0.444 141 Q N -0.894 118.845 119.800 -0.103 0.000 2.331 141 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 141 Q C 2.009 177.901 176.000 -0.180 0.000 0.944 141 Q CA 0.870 56.605 55.803 -0.114 0.000 0.892 141 Q CB -0.151 28.537 28.738 -0.083 0.000 0.983 141 Q HN 0.480 nan 8.270 nan 0.000 0.482 142 V N 1.814 121.544 119.914 -0.307 0.000 2.295 142 V HA -0.287 3.833 4.120 0.000 0.000 0.246 142 V C 1.519 177.482 176.094 -0.218 0.000 1.049 142 V CA 2.036 64.100 62.300 -0.393 0.000 1.024 142 V CB -0.333 31.035 31.823 -0.758 0.000 0.648 142 V HN 0.370 nan 8.190 nan 0.000 0.447 143 N N 0.780 119.376 118.700 -0.173 0.000 2.094 143 N HA -0.182 4.558 4.740 0.000 0.000 0.191 143 N C 1.539 176.969 175.510 -0.134 0.000 1.023 143 N CA 1.971 54.927 53.050 -0.157 0.000 0.857 143 N CB -0.724 37.651 38.487 -0.188 0.000 1.013 143 N HN 0.596 nan 8.380 nan 0.000 0.426 144 D N -0.101 120.226 120.400 -0.122 0.000 2.182 144 D HA -0.089 4.551 4.640 0.000 0.000 0.201 144 D C 1.543 177.797 176.300 -0.077 0.000 0.986 144 D CA 1.251 55.194 54.000 -0.094 0.000 0.847 144 D CB -0.166 40.587 40.800 -0.079 0.000 0.942 144 D HN 0.404 nan 8.370 nan 0.000 0.467 145 S N -0.583 115.069 115.700 -0.081 0.000 2.556 145 S HA 0.131 4.601 4.470 0.000 0.000 0.216 145 S C 0.830 175.398 174.600 -0.053 0.000 0.970 145 S CA -0.388 57.778 58.200 -0.055 0.000 0.912 145 S CB 0.108 63.280 63.200 -0.046 0.000 0.790 145 S HN 0.050 nan 8.310 nan 0.000 0.504 146 L N 1.907 123.085 121.223 -0.075 0.000 2.276 146 L HA 0.465 4.805 4.340 0.000 0.000 0.286 146 L C -0.320 176.509 176.870 -0.069 0.000 1.061 146 L CA -0.781 54.014 54.840 -0.074 0.000 0.807 146 L CB 1.326 43.328 42.059 -0.094 0.000 1.177 146 L HN 0.302 nan 8.230 nan 0.000 0.429 147 C N 6.231 125.492 119.300 -0.066 0.000 2.298 147 C HA 0.547 5.007 4.460 0.000 0.000 0.323 147 C C -0.113 174.820 174.990 -0.095 0.000 1.284 147 C CA -0.610 58.371 59.018 -0.061 0.000 1.577 147 C CB -0.080 27.659 27.740 -0.001 0.000 2.249 147 C HN 0.682 nan 8.230 nan 0.000 0.497 148 L N 7.208 128.381 121.223 -0.084 0.000 2.305 148 L HA 0.580 4.920 4.340 0.000 0.000 0.284 148 L C -0.662 176.168 176.870 -0.067 0.000 1.013 148 L CA -0.378 54.415 54.840 -0.077 0.000 0.819 148 L CB 1.307 43.334 42.059 -0.053 0.000 1.227 148 L HN 0.569 nan 8.230 nan 0.000 0.417 149 L N 4.948 126.129 121.223 -0.069 0.000 2.356 149 L HA 0.659 4.999 4.340 0.000 0.000 0.277 149 L C -0.235 176.680 176.870 0.075 0.000 0.996 149 L CA -0.981 53.859 54.840 0.000 0.000 0.822 149 L CB 2.009 44.016 42.059 -0.086 0.000 1.256 149 L HN 0.338 nan 8.230 nan 0.000 0.413 150 V N -0.010 119.996 119.914 0.155 0.000 2.628 150 V HA 0.531 4.651 4.120 0.000 0.000 0.306 150 V C -0.449 175.792 176.094 0.243 0.000 1.045 150 V CA -0.722 61.667 62.300 0.148 0.000 0.905 150 V CB 1.702 33.589 31.823 0.105 0.000 0.997 150 V HN 0.810 nan 8.190 nan 0.000 0.436 151 Q N 2.312 122.242 119.800 0.218 0.000 2.274 151 Q HA 0.563 4.903 4.340 0.000 0.000 0.256 151 Q C -0.993 175.144 176.000 0.229 0.000 0.927 151 Q CA -0.546 55.442 55.803 0.309 0.000 0.939 151 Q CB 2.191 31.101 28.738 0.287 0.000 1.201 151 Q HN 0.732 nan 8.270 nan 0.000 0.426 152 V N 4.038 124.092 119.914 0.234 0.000 2.318 152 V HA 0.116 4.236 4.120 0.000 0.000 0.271 152 V C 0.179 176.367 176.094 0.156 0.000 1.030 152 V CA -0.047 62.349 62.300 0.159 0.000 0.844 152 V CB 0.520 32.420 31.823 0.128 0.000 1.015 152 V HN 0.902 nan 8.190 nan 0.000 0.460 153 E N 3.048 123.331 120.200 0.138 0.000 3.293 153 E HA 0.316 4.666 4.350 0.000 0.000 0.174 153 E C -0.150 176.510 176.600 0.100 0.000 0.958 153 E CA -0.297 56.181 56.400 0.131 0.000 1.352 153 E CB 0.900 30.702 29.700 0.171 0.000 1.066 153 E HN 0.564 nan 8.360 nan 0.000 0.448 154 S N -0.724 115.027 115.700 0.084 0.000 2.638 154 S HA 0.394 4.864 4.470 0.000 0.000 0.274 154 S C 0.450 175.084 174.600 0.057 0.000 1.157 154 S CA -0.900 57.341 58.200 0.067 0.000 0.826 154 S CB 2.148 65.384 63.200 0.060 0.000 1.139 154 S HN -0.072 nan 8.310 nan 0.000 0.474 155 K N 0.932 121.360 120.400 0.047 0.000 2.057 155 K HA -0.043 4.277 4.320 0.000 0.000 0.207 155 K C 1.885 178.506 176.600 0.035 0.000 1.049 155 K CA 2.322 58.632 56.287 0.039 0.000 0.931 155 K CB -1.378 31.141 32.500 0.031 0.000 0.714 155 K HN 0.788 nan 8.250 nan 0.000 0.440 156 T N 1.145 115.720 114.554 0.034 0.000 2.652 156 T HA -0.171 4.179 4.350 0.000 0.000 0.267 156 T C 1.873 176.594 174.700 0.036 0.000 1.039 156 T CA 1.882 64.001 62.100 0.031 0.000 1.153 156 T CB -0.436 68.450 68.868 0.030 0.000 0.863 156 T HN 0.371 nan 8.240 nan 0.000 0.428 157 A N 1.459 124.306 122.820 0.046 0.000 1.903 157 A HA -0.116 4.204 4.320 0.000 0.000 0.219 157 A C 2.356 179.969 177.584 0.048 0.000 1.191 157 A CA 1.588 53.657 52.037 0.053 0.000 0.638 157 A CB -1.058 17.985 19.000 0.071 0.000 0.823 157 A HN 0.502 nan 8.150 nan 0.000 0.451 158 L N -0.671 120.578 121.223 0.044 0.000 2.042 158 L HA -0.211 4.129 4.340 0.000 0.000 0.210 158 L C 2.100 178.985 176.870 0.025 0.000 1.076 158 L CA 1.594 56.455 54.840 0.034 0.000 0.749 158 L CB -0.838 41.239 42.059 0.030 0.000 0.893 158 L HN 0.338 nan 8.230 nan 0.000 0.432 159 D N 0.025 120.440 120.400 0.024 0.000 2.178 159 D HA -0.141 4.499 4.640 0.000 0.000 0.201 159 D C 1.460 177.771 176.300 0.019 0.000 0.980 159 D CA 1.048 55.059 54.000 0.019 0.000 0.842 159 D CB -0.222 40.589 40.800 0.018 0.000 0.948 159 D HN 0.320 nan 8.370 nan 0.000 0.472 160 N N 0.352 119.067 118.700 0.025 0.000 2.268 160 N HA 0.011 4.751 4.740 0.000 0.000 0.204 160 N C 1.589 177.116 175.510 0.029 0.000 1.124 160 N CA -0.130 52.935 53.050 0.026 0.000 0.838 160 N CB 0.580 39.084 38.487 0.028 0.000 0.994 160 N HN 0.130 nan 8.380 nan 0.000 0.489 161 L N 1.243 122.484 121.223 0.029 0.000 2.042 161 L HA -0.118 4.222 4.340 0.000 0.000 0.210 161 L C 1.480 178.367 176.870 0.029 0.000 1.076 161 L CA 1.926 56.786 54.840 0.034 0.000 0.749 161 L CB -0.352 41.725 42.059 0.030 0.000 0.893 161 L HN -0.003 nan 8.230 nan 0.000 0.432 162 D N -0.542 119.871 120.400 0.021 0.000 2.117 162 D HA -0.212 4.428 4.640 0.000 0.000 0.198 162 D C 2.062 178.374 176.300 0.020 0.000 0.982 162 D CA 1.342 55.353 54.000 0.018 0.000 0.828 162 D CB 0.091 40.898 40.800 0.011 0.000 0.967 162 D HN 0.550 nan 8.370 nan 0.000 0.464 163 E N 0.174 120.386 120.200 0.020 0.000 2.077 163 E HA -0.131 4.219 4.350 0.000 0.000 0.193 163 E C 2.338 178.953 176.600 0.025 0.000 0.989 163 E CA 0.503 56.915 56.400 0.020 0.000 0.800 163 E CB 0.032 29.744 29.700 0.019 0.000 0.746 163 E HN 0.253 nan 8.360 nan 0.000 0.452 164 I N 0.658 121.247 120.570 0.031 0.000 2.252 164 I HA -0.284 3.887 4.170 0.000 0.000 0.245 164 I C 2.233 178.373 176.117 0.039 0.000 1.102 164 I CA 0.854 62.177 61.300 0.038 0.000 1.385 164 I CB -0.134 37.895 38.000 0.049 0.000 1.064 164 I HN 0.161 nan 8.210 nan 0.000 0.414 165 L N 0.192 121.439 121.223 0.039 0.000 2.265 165 L HA -0.197 4.143 4.340 0.000 0.000 0.215 165 L C 1.421 178.308 176.870 0.027 0.000 1.117 165 L CA 0.917 55.780 54.840 0.038 0.000 0.782 165 L CB -0.477 41.604 42.059 0.036 0.000 0.914 165 L HN 0.250 nan 8.230 nan 0.000 0.441 166 D N -0.688 119.726 120.400 0.023 0.000 2.340 166 D HA 0.043 4.683 4.640 0.000 0.000 0.220 166 D C 0.422 176.731 176.300 0.015 0.000 1.039 166 D CA 0.312 54.322 54.000 0.017 0.000 0.866 166 D CB 0.330 41.139 40.800 0.015 0.000 0.913 166 D HN 0.019 nan 8.370 nan 0.000 0.523 167 V N 2.124 122.049 119.914 0.018 0.000 2.455 167 V HA -0.011 4.109 4.120 0.000 0.000 0.273 167 V C 0.799 176.898 176.094 0.009 0.000 1.045 167 V CA -0.550 61.759 62.300 0.015 0.000 0.976 167 V CB 1.340 33.175 31.823 0.019 0.000 0.993 167 V HN 0.027 nan 8.190 nan 0.000 0.475 168 E N 3.578 123.781 120.200 0.004 0.000 2.376 168 E HA 0.274 4.624 4.350 0.000 0.000 0.266 168 E C 1.133 177.724 176.600 -0.015 0.000 1.009 168 E CA 1.023 57.419 56.400 -0.006 0.000 0.902 168 E CB 0.991 30.687 29.700 -0.006 0.000 0.972 168 E HN 0.983 nan 8.360 nan 0.000 0.439 169 G N 4.601 113.385 108.800 -0.028 0.000 2.232 169 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 169 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 169 G C 0.300 175.182 174.900 -0.031 0.000 0.996 169 G CA 0.034 45.110 45.100 -0.040 0.000 0.626 169 G HN 0.496 nan 8.290 nan 0.000 0.509 170 I N 2.392 122.955 120.570 -0.013 0.000 2.416 170 I HA 0.274 4.444 4.170 0.000 0.000 0.288 170 I C 0.424 176.539 176.117 -0.002 0.000 1.051 170 I CA -0.063 61.237 61.300 0.001 0.000 1.375 170 I CB 1.050 39.065 38.000 0.025 0.000 1.407 170 I HN 0.044 nan 8.210 nan 0.000 0.516 171 D N 4.396 124.787 120.400 -0.015 0.000 2.355 171 D HA 0.172 4.812 4.640 0.000 0.000 0.206 171 D C 0.957 177.254 176.300 -0.004 0.000 1.010 171 D CA 0.558 54.541 54.000 -0.029 0.000 0.875 171 D CB 1.398 42.159 40.800 -0.065 0.000 0.966 171 D HN 0.706 nan 8.370 nan 0.000 0.512 172 G N 0.074 108.897 108.800 0.038 0.000 2.732 172 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 172 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 172 G C -1.573 173.509 174.900 0.304 0.000 1.448 172 G CA -0.391 44.814 45.100 0.175 0.000 0.911 172 G HN -0.076 nan 8.290 nan 0.000 0.528 173 V N 1.457 121.611 119.914 0.400 0.000 2.448 173 V HA 0.629 4.749 4.120 0.000 0.000 0.295 173 V C -1.051 175.290 176.094 0.412 0.000 1.025 173 V CA -0.720 61.791 62.300 0.352 0.000 0.859 173 V CB 1.492 33.437 31.823 0.204 0.000 0.988 173 V HN 0.707 nan 8.190 nan 0.000 0.431 174 F N 5.991 126.102 119.950 0.269 0.000 2.444 174 F HA 0.682 5.209 4.527 0.000 0.000 0.342 174 F C -0.297 175.596 175.800 0.155 0.000 1.121 174 F CA -0.808 57.297 58.000 0.175 0.000 0.997 174 F CB 1.120 40.310 39.000 0.316 0.000 1.130 174 F HN 0.362 nan 8.300 nan 0.000 0.454 175 I N 5.419 125.827 120.570 -0.271 0.000 2.325 175 I HA 0.331 4.501 4.170 0.000 0.000 0.291 175 I C 0.580 176.528 176.117 -0.281 0.000 1.019 175 I CA -0.456 60.798 61.300 -0.077 0.000 1.302 175 I CB 1.126 39.183 38.000 0.096 0.000 1.401 175 I HN 0.829 nan 8.210 nan 0.000 0.485 176 G N 7.818 116.658 108.800 0.068 0.000 2.404 176 G HA2 0.341 4.301 3.960 0.000 0.000 0.316 176 G HA3 0.341 4.301 3.960 0.000 0.000 0.316 176 G C -1.663 173.232 174.900 -0.008 0.000 1.074 176 G CA -1.077 44.083 45.100 0.100 0.000 0.989 176 G HN 0.419 nan 8.290 nan 0.000 0.430 177 P HA -0.091 nan 4.420 nan 0.000 0.221 177 P C 1.822 179.113 177.300 -0.015 0.000 1.150 177 P CA 1.182 64.259 63.100 -0.037 0.000 0.800 177 P CB 0.538 32.188 31.700 -0.083 0.000 0.787 178 A N 0.582 123.368 122.820 -0.056 0.000 1.854 178 A HA -0.144 4.176 4.320 0.000 0.000 0.214 178 A C 2.168 179.755 177.584 0.005 0.000 1.192 178 A CA 1.665 53.679 52.037 -0.039 0.000 0.611 178 A CB -1.225 17.719 19.000 -0.094 0.000 0.832 178 A HN 0.037 nan 8.150 nan 0.000 0.442 179 D N -0.463 119.953 120.400 0.027 0.000 2.117 179 D HA -0.104 4.536 4.640 0.000 0.000 0.198 179 D C 1.930 178.269 176.300 0.066 0.000 0.982 179 D CA 1.305 55.339 54.000 0.057 0.000 0.828 179 D CB -0.213 40.643 40.800 0.093 0.000 0.967 179 D HN 0.309 nan 8.370 nan 0.000 0.464 180 L N 0.832 122.099 121.223 0.074 0.000 1.994 180 L HA -0.149 4.191 4.340 0.000 0.000 0.208 180 L C 2.382 179.305 176.870 0.089 0.000 1.071 180 L CA 1.638 56.527 54.840 0.081 0.000 0.745 180 L CB -0.947 41.165 42.059 0.088 0.000 0.892 180 L HN -0.140 nan 8.230 nan 0.000 0.431 181 S N -0.763 114.991 115.700 0.091 0.000 2.368 181 S HA -0.283 4.187 4.470 0.000 0.000 0.226 181 S C 2.141 176.818 174.600 0.129 0.000 1.044 181 S CA 1.648 59.923 58.200 0.124 0.000 1.062 181 S CB -0.648 62.612 63.200 0.101 0.000 0.931 181 S HN 0.702 nan 8.310 nan 0.000 0.440 182 A N 0.164 123.030 122.820 0.077 0.000 1.908 182 A HA -0.079 4.241 4.320 0.000 0.000 0.218 182 A C 2.400 180.004 177.584 0.034 0.000 1.181 182 A CA 2.243 54.308 52.037 0.047 0.000 0.627 182 A CB -1.358 17.661 19.000 0.032 0.000 0.818 182 A HN 0.593 nan 8.150 nan 0.000 0.445 183 S N -0.728 115.000 115.700 0.047 0.000 2.399 183 S HA -0.039 4.431 4.470 0.000 0.000 0.231 183 S C 1.654 176.272 174.600 0.030 0.000 1.022 183 S CA 1.262 59.484 58.200 0.037 0.000 0.983 183 S CB -0.426 62.803 63.200 0.049 0.000 0.803 183 S HN 0.491 nan 8.310 nan 0.000 0.480 184 L N 0.240 121.501 121.223 0.063 0.000 2.554 184 L HA 0.256 4.596 4.340 0.000 0.000 0.226 184 L C 1.680 178.511 176.870 -0.065 0.000 1.137 184 L CA 0.513 55.401 54.840 0.081 0.000 0.863 184 L CB -0.248 41.943 42.059 0.220 0.000 0.985 184 L HN 0.551 nan 8.230 nan 0.000 0.451 185 G N -0.739 107.981 108.800 -0.133 0.000 2.144 185 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 185 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 185 G C -0.106 174.471 174.900 -0.538 0.000 0.988 185 G CA -0.402 44.499 45.100 -0.331 0.000 0.659 185 G HN 0.349 nan 8.290 nan 0.000 0.522 186 Y N 0.985 121.250 120.300 -0.058 0.000 2.525 186 Y HA 0.379 4.929 4.550 0.000 0.000 0.365 186 Y C -2.025 173.867 175.900 -0.013 0.000 0.929 186 Y CA -2.310 55.758 58.100 -0.053 0.000 1.196 186 Y CB 1.063 39.471 38.460 -0.087 0.000 1.232 186 Y HN 0.098 nan 8.280 nan 0.000 0.613 187 P HA -0.002 nan 4.420 nan 0.000 0.271 187 P C 0.259 177.596 177.300 0.061 0.000 1.220 187 P CA 0.547 63.679 63.100 0.053 0.000 0.768 187 P CB 1.305 33.015 31.700 0.018 0.000 0.848 188 D N 1.089 121.519 120.400 0.050 0.000 3.076 188 D HA -0.188 4.452 4.640 0.000 0.000 0.218 188 D C -0.139 176.199 176.300 0.063 0.000 1.156 188 D CA 1.168 55.192 54.000 0.039 0.000 0.921 188 D CB -1.836 38.980 40.800 0.026 0.000 1.113 188 D HN 0.465 nan 8.370 nan 0.000 0.418 189 N N -0.922 117.838 118.700 0.101 0.000 2.703 189 N HA 0.543 5.283 4.740 0.000 0.000 0.283 189 N C 0.719 176.301 175.510 0.119 0.000 1.851 189 N CA 0.438 53.562 53.050 0.123 0.000 0.826 189 N CB 0.265 38.864 38.487 0.186 0.000 1.239 189 N HN 0.100 nan 8.380 nan 0.000 0.495 190 A N -0.357 122.513 122.820 0.084 0.000 2.121 190 A HA 0.094 4.414 4.320 0.000 0.000 0.218 190 A C 1.894 179.523 177.584 0.075 0.000 1.154 190 A CA 1.421 53.505 52.037 0.079 0.000 0.679 190 A CB -0.488 18.559 19.000 0.078 0.000 0.795 190 A HN 0.448 nan 8.150 nan 0.000 0.458 191 G N -1.713 107.126 108.800 0.065 0.000 2.598 191 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 191 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 191 G C 0.714 175.625 174.900 0.017 0.000 1.131 191 G CA 0.136 45.262 45.100 0.044 0.000 0.785 191 G HN 0.667 nan 8.290 nan 0.000 0.539 192 H N 1.479 120.496 119.070 -0.088 0.000 3.094 192 H HA 0.020 4.576 4.556 0.000 0.000 0.320 192 H C -1.306 173.910 175.328 -0.188 0.000 1.000 192 H CA -1.021 54.920 56.048 -0.179 0.000 1.413 192 H CB 1.556 31.072 29.762 -0.409 0.000 1.405 192 H HN -0.026 nan 8.280 nan 0.000 0.586 193 P HA -0.186 nan 4.420 nan 0.000 0.217 193 P C 1.287 178.586 177.300 -0.002 0.000 1.148 193 P CA 1.661 64.696 63.100 -0.109 0.000 0.834 193 P CB 0.341 31.937 31.700 -0.174 0.000 0.783 194 E N -0.489 119.799 120.200 0.146 0.000 2.072 194 E HA -0.111 4.239 4.350 0.000 0.000 0.190 194 E C 1.765 178.301 176.600 -0.108 0.000 0.982 194 E CA 1.034 57.425 56.400 -0.014 0.000 0.803 194 E CB -1.035 28.590 29.700 -0.125 0.000 0.755 194 E HN -0.050 nan 8.360 nan 0.000 0.453 195 V N 0.998 120.806 119.914 -0.176 0.000 2.358 195 V HA -0.217 3.903 4.120 0.000 0.000 0.246 195 V C 2.413 178.488 176.094 -0.031 0.000 1.047 195 V CA 1.742 63.982 62.300 -0.100 0.000 1.035 195 V CB -0.614 31.155 31.823 -0.090 0.000 0.658 195 V HN 0.280 nan 8.190 nan 0.000 0.452 196 Q N -0.037 119.761 119.800 -0.003 0.000 2.096 196 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 196 Q C 2.379 178.307 176.000 -0.119 0.000 0.982 196 Q CA 1.602 57.436 55.803 0.053 0.000 0.850 196 Q CB -0.445 28.371 28.738 0.129 0.000 0.901 196 Q HN 0.565 nan 8.270 nan 0.000 0.422 197 R N 0.243 120.667 120.500 -0.127 0.000 2.080 197 R HA -0.114 4.226 4.340 0.000 0.000 0.236 197 R C 2.356 178.516 176.300 -0.233 0.000 1.137 197 R CA 1.341 57.322 56.100 -0.198 0.000 0.943 197 R CB -0.285 29.948 30.300 -0.110 0.000 0.846 197 R HN 0.223 nan 8.270 nan 0.000 0.431 198 I N 0.445 120.929 120.570 -0.143 0.000 2.315 198 I HA -0.276 3.894 4.170 0.000 0.000 0.248 198 I C 2.231 178.262 176.117 -0.143 0.000 1.117 198 I CA 1.057 62.288 61.300 -0.115 0.000 1.404 198 I CB -0.154 37.816 38.000 -0.049 0.000 1.071 198 I HN 0.235 nan 8.210 nan 0.000 0.419 199 I N 0.641 121.127 120.570 -0.139 0.000 2.163 199 I HA -0.344 3.826 4.170 0.000 0.000 0.243 199 I C 2.643 178.556 176.117 -0.339 0.000 1.085 199 I CA 1.690 62.907 61.300 -0.139 0.000 1.347 199 I CB -0.439 37.548 38.000 -0.021 0.000 1.044 199 I HN 0.315 nan 8.210 nan 0.000 0.408 200 E N 0.651 120.417 120.200 -0.724 0.000 2.038 200 E HA -0.232 4.118 4.350 0.000 0.000 0.195 200 E C 2.091 178.339 176.600 -0.587 0.000 1.000 200 E CA 2.192 57.898 56.400 -1.158 0.000 0.803 200 E CB -0.001 28.585 29.700 -1.856 0.000 0.750 200 E HN 0.400 nan 8.360 nan 0.000 0.448 201 T N 0.271 114.579 114.554 -0.411 0.000 2.746 201 T HA -0.128 4.222 4.350 0.000 0.000 0.267 201 T C 2.094 176.696 174.700 -0.163 0.000 1.039 201 T CA 1.374 63.329 62.100 -0.242 0.000 1.142 201 T CB -0.259 68.504 68.868 -0.176 0.000 0.866 201 T HN 0.109 nan 8.240 nan 0.000 0.444 202 S N 1.186 116.800 115.700 -0.144 0.000 2.359 202 S HA -0.038 4.432 4.470 0.000 0.000 0.224 202 S C 2.051 176.612 174.600 -0.066 0.000 1.035 202 S CA 1.001 59.155 58.200 -0.076 0.000 1.018 202 S CB -0.478 62.695 63.200 -0.044 0.000 0.876 202 S HN 0.418 nan 8.310 nan 0.000 0.448 203 I N 1.200 121.711 120.570 -0.097 0.000 2.127 203 I HA -0.251 3.919 4.170 0.000 0.000 0.241 203 I C 2.769 178.861 176.117 -0.042 0.000 1.075 203 I CA 1.454 62.718 61.300 -0.059 0.000 1.334 203 I CB -0.362 37.609 38.000 -0.048 0.000 1.040 203 I HN 0.217 nan 8.210 nan 0.000 0.405 204 R N 1.020 121.473 120.500 -0.079 0.000 2.091 204 R HA -0.196 4.144 4.340 0.000 0.000 0.238 204 R C 2.487 178.767 176.300 -0.033 0.000 1.136 204 R CA 1.623 57.690 56.100 -0.054 0.000 0.959 204 R CB -0.123 30.126 30.300 -0.085 0.000 0.856 204 R HN 0.292 nan 8.270 nan 0.000 0.437 205 R N -0.012 120.464 120.500 -0.040 0.000 2.081 205 R HA -0.084 4.256 4.340 0.000 0.000 0.235 205 R C 2.360 178.661 176.300 0.002 0.000 1.131 205 R CA 1.679 57.767 56.100 -0.020 0.000 0.960 205 R CB -0.343 29.943 30.300 -0.023 0.000 0.856 205 R HN 0.272 nan 8.270 nan 0.000 0.436 206 I N 0.619 121.196 120.570 0.011 0.000 2.127 206 I HA -0.329 3.841 4.170 0.000 0.000 0.241 206 I C 2.380 178.521 176.117 0.040 0.000 1.075 206 I CA 1.329 62.652 61.300 0.038 0.000 1.334 206 I CB -0.238 37.797 38.000 0.058 0.000 1.040 206 I HN 0.083 nan 8.210 nan 0.000 0.405 207 R N 0.902 121.422 120.500 0.033 0.000 2.096 207 R HA -0.076 4.264 4.340 0.000 0.000 0.235 207 R C 2.275 178.588 176.300 0.022 0.000 1.127 207 R CA 1.472 57.593 56.100 0.033 0.000 0.968 207 R CB -1.153 29.166 30.300 0.031 0.000 0.861 207 R HN 0.423 nan 8.270 nan 0.000 0.440 208 A N 1.059 123.886 122.820 0.012 0.000 2.019 208 A HA -0.015 4.305 4.320 0.000 0.000 0.219 208 A C 2.064 179.653 177.584 0.009 0.000 1.164 208 A CA 1.568 53.608 52.037 0.006 0.000 0.644 208 A CB -0.313 18.686 19.000 -0.002 0.000 0.805 208 A HN 0.312 nan 8.150 nan 0.000 0.449 209 A N -1.628 121.201 122.820 0.015 0.000 2.278 209 A HA 0.422 4.742 4.320 0.000 0.000 0.212 209 A C 1.725 179.320 177.584 0.018 0.000 1.213 209 A CA 1.061 53.108 52.037 0.017 0.000 0.840 209 A CB -1.033 17.981 19.000 0.022 0.000 0.866 209 A HN 1.826 nan 8.150 nan 0.000 0.489 210 G N -0.504 108.307 108.800 0.019 0.000 2.153 210 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 210 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 210 G C 0.101 175.015 174.900 0.023 0.000 0.994 210 G CA 0.656 45.765 45.100 0.016 0.000 0.698 210 G HN 0.444 nan 8.290 nan 0.000 0.521 211 K N 0.043 120.467 120.400 0.040 0.000 2.166 211 K HA 0.794 5.114 4.320 0.000 0.000 0.245 211 K C 0.602 177.261 176.600 0.098 0.000 0.967 211 K CA -0.059 56.264 56.287 0.060 0.000 0.863 211 K CB 1.637 34.181 32.500 0.073 0.000 1.107 211 K HN 0.597 nan 8.250 nan 0.000 0.436 212 A N 0.800 123.702 122.820 0.135 0.000 2.407 212 A HA 0.520 4.840 4.320 0.000 0.000 0.248 212 A C -0.312 177.504 177.584 0.387 0.000 1.082 212 A CA -0.174 52.010 52.037 0.246 0.000 0.785 212 A CB 0.151 19.293 19.000 0.236 0.000 1.020 212 A HN 0.668 nan 8.150 nan 0.000 0.489 213 A N 1.388 124.374 122.820 0.277 0.000 2.318 213 A HA 0.727 5.047 4.320 0.000 0.000 0.317 213 A C 0.289 177.693 177.584 -0.299 0.000 1.159 213 A CA 0.115 52.199 52.037 0.077 0.000 0.799 213 A CB 0.914 19.933 19.000 0.033 0.000 1.194 213 A HN 1.719 nan 8.150 nan 0.000 0.479 214 G N 0.018 108.405 108.800 -0.689 0.000 2.511 214 G HA2 0.748 4.708 3.960 0.000 0.000 0.318 214 G HA3 0.748 4.708 3.960 0.000 0.000 0.318 214 G C -1.461 173.029 174.900 -0.683 0.000 1.210 214 G CA -0.578 43.732 45.100 -1.316 0.000 0.969 214 G HN 0.809 nan 8.290 nan 0.000 0.484 215 F N -0.306 119.196 119.950 -0.746 0.000 2.725 215 F HA 0.555 5.082 4.527 0.000 0.000 0.309 215 F C -1.832 173.858 175.800 -0.183 0.000 1.132 215 F CA -0.992 56.573 58.000 -0.724 0.000 0.957 215 F CB 2.079 40.881 39.000 -0.330 0.000 1.286 215 F HN 0.515 nan 8.300 nan 0.000 0.440 216 L N 4.321 125.098 121.223 -0.744 0.000 2.325 216 L HA 0.924 5.264 4.340 0.000 0.000 0.281 216 L C -1.363 175.180 176.870 -0.545 0.000 1.004 216 L CA -0.347 54.264 54.840 -0.381 0.000 0.823 216 L CB 1.353 43.128 42.059 -0.472 0.000 1.236 216 L HN 0.705 nan 8.230 nan 0.000 0.415 217 A N 4.487 127.234 122.820 -0.122 0.000 2.363 217 A HA 0.539 4.859 4.320 0.000 0.000 0.296 217 A C 0.573 178.137 177.584 -0.033 0.000 1.237 217 A CA -0.034 52.011 52.037 0.013 0.000 0.773 217 A CB 0.990 20.137 19.000 0.245 0.000 1.153 217 A HN 1.239 nan 8.150 nan 0.000 0.473 218 V N -0.105 119.759 119.914 -0.083 0.000 3.217 218 V HA 0.392 4.512 4.120 0.000 0.000 0.264 218 V C 0.899 176.977 176.094 -0.027 0.000 1.135 218 V CA 1.105 63.363 62.300 -0.070 0.000 1.142 218 V CB -0.754 31.007 31.823 -0.104 0.000 0.754 218 V HN 1.155 nan 8.190 nan 0.000 0.484 219 A N 0.883 123.697 122.820 -0.010 0.000 2.260 219 A HA 0.735 5.055 4.320 0.000 0.000 0.314 219 A C -1.199 176.385 177.584 -0.000 0.000 1.257 219 A CA -1.417 50.617 52.037 -0.005 0.000 0.871 219 A CB 1.029 20.026 19.000 -0.005 0.000 1.166 219 A HN 0.293 nan 8.150 nan 0.000 0.522 220 P HA -0.162 nan 4.420 nan 0.000 0.216 220 P C 0.510 177.791 177.300 -0.031 0.000 1.150 220 P CA 1.311 64.408 63.100 -0.005 0.000 0.843 220 P CB 0.298 31.996 31.700 -0.004 0.000 0.787 221 D N -1.367 119.007 120.400 -0.043 0.000 2.092 221 D HA -0.179 4.461 4.640 0.000 0.000 0.193 221 D C 1.781 178.012 176.300 -0.115 0.000 0.994 221 D CA 1.289 55.245 54.000 -0.074 0.000 0.828 221 D CB -0.705 40.057 40.800 -0.064 0.000 0.963 221 D HN 0.050 nan 8.370 nan 0.000 0.450 222 M N 0.780 120.330 119.600 -0.083 0.000 2.117 222 M HA -0.031 4.449 4.480 0.000 0.000 0.262 222 M C 1.875 178.106 176.300 -0.116 0.000 1.065 222 M CA 1.384 56.624 55.300 -0.100 0.000 1.114 222 M CB -0.549 32.063 32.600 0.021 0.000 1.361 222 M HN -0.011 nan 8.290 nan 0.000 0.408 223 A N -0.120 122.685 122.820 -0.025 0.000 1.865 223 A HA -0.230 4.090 4.320 0.000 0.000 0.217 223 A C 2.052 179.586 177.584 -0.082 0.000 1.191 223 A CA 1.905 53.945 52.037 0.004 0.000 0.623 223 A CB -0.873 18.156 19.000 0.048 0.000 0.826 223 A HN 0.649 nan 8.150 nan 0.000 0.444 224 Q N -0.909 118.826 119.800 -0.108 0.000 2.084 224 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 224 Q C 2.173 178.015 176.000 -0.263 0.000 0.978 224 Q CA 1.934 57.653 55.803 -0.139 0.000 0.844 224 Q CB -0.518 28.150 28.738 -0.116 0.000 0.898 224 Q HN 0.814 nan 8.270 nan 0.000 0.426 225 Q N 0.485 120.049 119.800 -0.395 0.000 2.061 225 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 225 Q C 2.148 177.568 176.000 -0.967 0.000 0.984 225 Q CA 1.923 57.269 55.803 -0.761 0.000 0.846 225 Q CB -0.556 27.656 28.738 -0.876 0.000 0.902 225 Q HN 0.406 nan 8.270 nan 0.000 0.421 226 C N -0.256 118.652 119.300 -0.654 0.000 2.435 226 C HA -0.001 4.459 4.460 0.000 0.000 0.279 226 C C 2.554 177.433 174.990 -0.185 0.000 1.321 226 C CA 0.359 59.123 59.018 -0.424 0.000 1.752 226 C CB -1.139 26.272 27.740 -0.549 0.000 1.959 226 C HN 0.534 nan 8.230 nan 0.000 0.500 227 L N 1.034 122.161 121.223 -0.160 0.000 2.027 227 L HA -0.132 4.208 4.340 0.000 0.000 0.206 227 L C 2.893 179.725 176.870 -0.063 0.000 1.074 227 L CA 1.614 56.416 54.840 -0.063 0.000 0.745 227 L CB -0.750 41.286 42.059 -0.038 0.000 0.898 227 L HN 0.302 nan 8.230 nan 0.000 0.433 228 A N -0.729 121.999 122.820 -0.153 0.000 1.978 228 A HA -0.224 4.096 4.320 0.000 0.000 0.220 228 A C 1.865 179.468 177.584 0.031 0.000 1.170 228 A CA 1.326 53.295 52.037 -0.113 0.000 0.636 228 A CB -0.767 18.105 19.000 -0.215 0.000 0.810 228 A HN 0.552 nan 8.150 nan 0.000 0.448 229 W N -1.347 119.901 121.300 -0.087 0.000 2.699 229 W HA 0.304 4.964 4.660 0.000 0.000 0.249 229 W C 1.647 178.118 176.519 -0.080 0.000 1.280 229 W CA 0.731 58.018 57.345 -0.097 0.000 1.345 229 W CB -0.882 28.489 29.460 -0.148 0.000 1.128 229 W HN 0.621 nan 8.180 nan 0.000 0.642 230 G N -1.233 107.648 108.800 0.134 0.000 2.192 230 G HA2 -0.029 3.932 3.960 0.000 0.000 0.193 230 G HA3 -0.029 3.932 3.960 0.000 0.000 0.193 230 G C 0.380 175.313 174.900 0.056 0.000 0.999 230 G CA -0.371 44.775 45.100 0.076 0.000 0.659 230 G HN 0.381 nan 8.290 nan 0.000 0.503 231 A N 0.803 123.647 122.820 0.040 0.000 2.488 231 A HA 0.549 4.869 4.320 0.000 0.000 0.249 231 A C 1.130 178.752 177.584 0.063 0.000 1.083 231 A CA 0.952 52.999 52.037 0.017 0.000 0.768 231 A CB 0.157 19.140 19.000 -0.029 0.000 1.017 231 A HN 1.057 nan 8.150 nan 0.000 0.496 232 N N 0.874 119.635 118.700 0.101 0.000 2.159 232 N HA 0.109 4.849 4.740 0.000 0.000 0.217 232 N C -0.644 175.039 175.510 0.289 0.000 1.223 232 N CA -0.118 53.029 53.050 0.162 0.000 0.896 232 N CB 0.160 38.719 38.487 0.120 0.000 1.064 232 N HN 0.526 nan 8.380 nan 0.000 0.518 233 F N -0.134 119.919 119.950 0.172 0.000 2.434 233 F HA 0.754 5.281 4.527 0.000 0.000 0.367 233 F C -1.337 174.829 175.800 0.611 0.000 1.093 233 F CA -1.575 56.589 58.000 0.273 0.000 1.085 233 F CB 0.921 39.899 39.000 -0.036 0.000 1.322 233 F HN -0.275 nan 8.300 nan 0.000 0.452 234 V N 3.911 124.270 119.914 0.742 0.000 2.407 234 V HA 0.770 4.890 4.120 0.000 0.000 0.291 234 V C 0.232 176.687 176.094 0.602 0.000 1.018 234 V CA -0.875 61.763 62.300 0.565 0.000 0.842 234 V CB 1.192 33.210 31.823 0.325 0.000 0.996 234 V HN 1.046 nan 8.190 nan 0.000 0.426 235 A N 4.034 127.174 122.820 0.532 0.000 2.331 235 A HA 0.624 4.944 4.320 0.000 0.000 0.283 235 A C 0.589 178.247 177.584 0.123 0.000 1.142 235 A CA 0.009 52.141 52.037 0.158 0.000 0.812 235 A CB 1.127 20.273 19.000 0.243 0.000 1.074 235 A HN 1.565 nan 8.150 nan 0.000 0.497 236 V N 0.110 120.071 119.914 0.079 0.000 3.176 236 V HA 0.665 4.785 4.120 0.000 0.000 0.332 236 V C 0.438 176.557 176.094 0.043 0.000 1.414 236 V CA 0.377 62.732 62.300 0.092 0.000 1.133 236 V CB -0.535 31.378 31.823 0.150 0.000 1.088 236 V HN 1.638 nan 8.190 nan 0.000 0.473 237 G N -0.678 108.109 108.800 -0.021 0.000 2.411 237 G HA2 0.517 4.477 3.960 0.000 0.000 0.295 237 G HA3 0.517 4.477 3.960 0.000 0.000 0.295 237 G C -1.838 173.023 174.900 -0.065 0.000 1.542 237 G CA -0.283 44.794 45.100 -0.039 0.000 0.814 237 G HN 0.329 nan 8.290 nan 0.000 0.557 238 V N 1.991 121.873 119.914 -0.053 0.000 2.448 238 V HA 0.323 4.443 4.120 0.000 0.000 0.295 238 V C 1.042 177.140 176.094 0.007 0.000 1.025 238 V CA -0.024 62.274 62.300 -0.003 0.000 0.859 238 V CB 1.670 33.464 31.823 -0.049 0.000 0.988 238 V HN 1.009 nan 8.190 nan 0.000 0.431 239 D N 3.380 123.785 120.400 0.008 0.000 2.117 239 D HA -0.226 4.414 4.640 0.000 0.000 0.197 239 D C 1.816 178.143 176.300 0.045 0.000 0.987 239 D CA 2.096 56.096 54.000 -0.000 0.000 0.829 239 D CB -0.346 40.431 40.800 -0.040 0.000 0.961 239 D HN 0.657 nan 8.370 nan 0.000 0.460 240 T N -1.756 112.816 114.554 0.031 0.000 2.881 240 T HA -0.105 4.245 4.350 0.000 0.000 0.270 240 T C 2.261 177.027 174.700 0.108 0.000 1.068 240 T CA 1.172 63.302 62.100 0.049 0.000 1.131 240 T CB -0.456 68.420 68.868 0.013 0.000 0.871 240 T HN 0.132 nan 8.240 nan 0.000 0.479 241 M N 0.444 120.083 119.600 0.065 0.000 2.156 241 M HA 0.184 4.664 4.480 0.000 0.000 0.264 241 M C 2.350 178.689 176.300 0.066 0.000 1.067 241 M CA 1.287 56.618 55.300 0.050 0.000 1.131 241 M CB -0.458 32.146 32.600 0.008 0.000 1.368 241 M HN 0.214 nan 8.290 nan 0.000 0.416 242 L N -1.286 119.979 121.223 0.071 0.000 2.083 242 L HA -0.233 4.107 4.340 0.000 0.000 0.209 242 L C 2.575 179.512 176.870 0.111 0.000 1.083 242 L CA 1.401 56.286 54.840 0.076 0.000 0.752 242 L CB -0.927 41.175 42.059 0.073 0.000 0.899 242 L HN 0.251 nan 8.230 nan 0.000 0.433 243 Y N 0.835 121.142 120.300 0.011 0.000 2.070 243 Y HA -0.316 4.235 4.550 0.000 0.000 0.280 243 Y C 2.886 178.794 175.900 0.013 0.000 1.148 243 Y CA 2.058 60.166 58.100 0.014 0.000 1.125 243 Y CB -0.285 38.183 38.460 0.013 0.000 0.975 243 Y HN 0.038 nan 8.280 nan 0.000 0.492 244 S N 0.337 116.127 115.700 0.150 0.000 2.359 244 S HA -0.220 4.250 4.470 0.000 0.000 0.224 244 S C 1.546 176.133 174.600 -0.023 0.000 1.035 244 S CA 1.556 59.783 58.200 0.046 0.000 1.018 244 S CB -0.505 62.749 63.200 0.090 0.000 0.876 244 S HN 0.555 nan 8.310 nan 0.000 0.448 245 D N 1.516 121.917 120.400 0.001 0.000 2.117 245 D HA -0.004 4.636 4.640 0.000 0.000 0.197 245 D C 2.144 178.426 176.300 -0.031 0.000 0.987 245 D CA 1.254 55.248 54.000 -0.010 0.000 0.829 245 D CB -0.522 40.281 40.800 0.004 0.000 0.961 245 D HN 0.383 nan 8.370 nan 0.000 0.460 246 A N 0.320 123.114 122.820 -0.044 0.000 1.902 246 A HA -0.131 4.189 4.320 0.000 0.000 0.217 246 A C 2.154 179.681 177.584 -0.094 0.000 1.181 246 A CA 0.967 52.969 52.037 -0.058 0.000 0.623 246 A CB -0.642 18.325 19.000 -0.055 0.000 0.818 246 A HN 0.144 nan 8.150 nan 0.000 0.443 247 L N 0.180 121.299 121.223 -0.173 0.000 2.056 247 L HA -0.157 4.184 4.340 0.000 0.000 0.207 247 L C 1.954 178.777 176.870 -0.077 0.000 1.078 247 L CA 1.978 56.714 54.840 -0.173 0.000 0.749 247 L CB -0.685 41.197 42.059 -0.295 0.000 0.901 247 L HN 0.321 nan 8.230 nan 0.000 0.433 248 D N -0.868 119.496 120.400 -0.059 0.000 2.104 248 D HA -0.208 4.432 4.640 0.000 0.000 0.194 248 D C 2.250 178.541 176.300 -0.015 0.000 0.994 248 D CA 1.092 55.077 54.000 -0.025 0.000 0.830 248 D CB -0.111 40.677 40.800 -0.019 0.000 0.959 248 D HN 0.417 nan 8.370 nan 0.000 0.452 249 Q N -0.162 119.625 119.800 -0.022 0.000 2.084 249 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 249 Q C 2.227 178.220 176.000 -0.012 0.000 0.978 249 Q CA 1.061 56.852 55.803 -0.020 0.000 0.844 249 Q CB 0.041 28.766 28.738 -0.022 0.000 0.898 249 Q HN -0.008 nan 8.270 nan 0.000 0.426 250 R N 0.888 121.393 120.500 0.009 0.000 2.073 250 R HA -0.163 4.177 4.340 0.000 0.000 0.234 250 R C 1.988 178.377 176.300 0.149 0.000 1.134 250 R CA 1.209 57.352 56.100 0.070 0.000 0.952 250 R CB -0.856 29.489 30.300 0.075 0.000 0.850 250 R HN 0.261 nan 8.270 nan 0.000 0.433 251 L N 0.396 121.684 121.223 0.108 0.000 2.042 251 L HA -0.012 4.328 4.340 0.000 0.000 0.210 251 L C 2.032 178.975 176.870 0.122 0.000 1.076 251 L CA 2.333 57.262 54.840 0.149 0.000 0.749 251 L CB -1.101 40.997 42.059 0.065 0.000 0.893 251 L HN 0.286 nan 8.230 nan 0.000 0.432 252 A N -1.058 121.779 122.820 0.028 0.000 2.125 252 A HA -0.190 4.130 4.320 0.000 0.000 0.219 252 A C 2.202 179.725 177.584 -0.101 0.000 1.156 252 A CA 1.727 53.751 52.037 -0.021 0.000 0.671 252 A CB -0.661 18.321 19.000 -0.030 0.000 0.794 252 A HN 0.578 nan 8.150 nan 0.000 0.459 253 M N -1.921 117.551 119.600 -0.212 0.000 2.476 253 M HA 0.021 4.501 4.480 0.000 0.000 0.262 253 M C 0.397 176.227 176.300 -0.783 0.000 1.079 253 M CA 1.111 56.089 55.300 -0.537 0.000 1.104 253 M CB -0.033 32.099 32.600 -0.779 0.000 1.409 253 M HN 0.493 nan 8.290 nan 0.000 0.467 254 F N -1.383 118.559 119.950 -0.013 0.000 2.688 254 F HA 0.228 4.755 4.527 0.000 0.000 0.310 254 F C 1.308 177.102 175.800 -0.010 0.000 1.098 254 F CA -0.130 57.864 58.000 -0.011 0.000 1.228 254 F CB 0.350 39.343 39.000 -0.012 0.000 1.042 254 F HN -0.195 nan 8.300 nan 0.000 0.557 255 K N 0.304 120.752 120.400 0.079 0.000 2.438 255 K HA 0.393 4.713 4.320 0.000 0.000 0.206 255 K C -0.113 176.494 176.600 0.011 0.000 1.081 255 K CA 0.278 56.596 56.287 0.052 0.000 1.053 255 K CB 0.630 33.158 32.500 0.047 0.000 0.908 255 K HN 0.243 nan 8.250 nan 0.000 0.556 256 S N 0.000 115.689 115.700 -0.018 0.000 2.498 256 S HA 0.000 4.470 4.470 0.000 0.000 0.327 256 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 256 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517