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 1gav_1_4 DATA FIRST_RESID 2 DATA SEQUENCE ATLRSFVLVD NGGTGNVTVV PVSNANGVAE WLSNNSRSQA YRVTASYRAS DATA SEQUENCE GADKRKYTIK LEVPKIVTQV VNGVELPVSA WKAYASIDLT IPIFAATDDV DATA SEQUENCE TVISKSLAGL FKVGNPIAEA ISSQSGFYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 T N -2.726 111.865 114.554 0.061 0.000 2.980 3 T HA 0.292 4.642 4.350 0.000 0.000 0.252 3 T C 0.451 175.259 174.700 0.181 0.000 0.962 3 T CA 0.174 62.328 62.100 0.091 0.000 0.932 3 T CB -0.156 68.755 68.868 0.071 0.000 1.188 3 T HN 0.640 nan 8.240 nan 0.000 0.500 4 L N 4.506 125.793 121.223 0.107 0.000 2.395 4 L HA 0.440 4.780 4.340 0.000 0.000 0.268 4 L C 0.150 177.085 176.870 0.109 0.000 1.223 4 L CA -0.293 54.573 54.840 0.044 0.000 1.093 4 L CB -0.913 41.081 42.059 -0.109 0.000 1.349 4 L HN 0.332 nan 8.230 nan 0.000 0.427 5 R N 1.126 121.829 120.500 0.338 0.000 2.774 5 R HA 0.687 5.027 4.340 0.000 0.000 0.272 5 R C -0.760 175.895 176.300 0.592 0.000 1.000 5 R CA -0.576 55.717 56.100 0.322 0.000 0.906 5 R CB 0.689 31.115 30.300 0.209 0.000 1.227 5 R HN 0.351 nan 8.270 nan 0.000 0.468 6 S N 0.885 116.824 115.700 0.398 0.000 2.572 6 S HA 0.500 4.970 4.470 0.000 0.000 0.279 6 S C -0.083 174.715 174.600 0.330 0.000 1.341 6 S CA -0.472 57.943 58.200 0.358 0.000 1.043 6 S CB -0.087 63.208 63.200 0.158 0.000 0.887 6 S HN 0.506 nan 8.310 nan 0.000 0.516 7 F N -1.948 118.014 119.950 0.019 0.000 2.711 7 F HA 0.683 5.210 4.527 0.000 0.000 0.313 7 F C -1.501 174.241 175.800 -0.097 0.000 1.141 7 F CA -1.766 56.200 58.000 -0.056 0.000 0.941 7 F CB 0.595 39.529 39.000 -0.109 0.000 1.349 7 F HN 0.329 nan 8.300 nan 0.000 0.464 8 V N 3.216 123.091 119.914 -0.065 0.000 2.368 8 V HA 0.147 4.267 4.120 0.000 0.000 0.266 8 V C 0.717 176.704 176.094 -0.178 0.000 1.045 8 V CA -0.243 61.946 62.300 -0.184 0.000 0.899 8 V CB 0.685 32.463 31.823 -0.076 0.000 1.006 8 V HN 0.893 nan 8.190 nan 0.000 0.470 9 L N 6.631 127.623 121.223 -0.384 0.000 2.095 9 L HA 0.185 4.525 4.340 0.000 0.000 0.204 9 L C 0.763 177.533 176.870 -0.166 0.000 1.080 9 L CA 1.871 56.552 54.840 -0.265 0.000 0.759 9 L CB 0.406 42.227 42.059 -0.397 0.000 0.914 9 L HN 0.441 nan 8.230 nan 0.000 0.439 10 V N 1.168 120.951 119.914 -0.219 0.000 2.407 10 V HA 0.309 4.429 4.120 0.000 0.000 0.291 10 V C -1.083 174.945 176.094 -0.110 0.000 1.018 10 V CA -0.869 61.340 62.300 -0.151 0.000 0.842 10 V CB 1.176 32.880 31.823 -0.199 0.000 0.996 10 V HN 0.107 nan 8.190 nan 0.000 0.426 11 D N 4.024 124.387 120.400 -0.061 0.000 2.428 11 D HA 0.229 4.869 4.640 0.000 0.000 0.221 11 D C 0.214 176.496 176.300 -0.031 0.000 1.123 11 D CA -0.133 53.840 54.000 -0.044 0.000 0.869 11 D CB 0.594 41.380 40.800 -0.024 0.000 1.032 11 D HN 0.409 nan 8.370 nan 0.000 0.506 12 N N 2.965 121.644 118.700 -0.036 0.000 2.671 12 N HA 0.235 4.975 4.740 0.000 0.000 0.303 12 N C 1.182 176.680 175.510 -0.019 0.000 1.351 12 N CA 0.279 53.315 53.050 -0.023 0.000 0.991 12 N CB 0.981 39.452 38.487 -0.026 0.000 1.307 12 N HN 0.713 nan 8.380 nan 0.000 0.512 13 G N 0.851 109.641 108.800 -0.016 0.000 5.229 13 G HA2 -0.354 3.606 3.960 0.000 0.000 0.250 13 G HA3 -0.354 3.606 3.960 0.000 0.000 0.250 13 G C 0.694 175.585 174.900 -0.016 0.000 1.380 13 G CA 0.554 45.646 45.100 -0.013 0.000 0.933 13 G HN 0.607 nan 8.290 nan 0.000 0.731 14 G N -1.959 106.830 108.800 -0.018 0.000 3.293 14 G HA2 0.428 4.388 3.960 0.000 0.000 0.157 14 G HA3 0.428 4.388 3.960 0.000 0.000 0.157 14 G C 1.044 175.931 174.900 -0.022 0.000 1.298 14 G CA 1.289 46.377 45.100 -0.019 0.000 0.831 14 G HN 1.261 nan 8.290 nan 0.000 0.902 15 T N 0.794 115.336 114.554 -0.021 0.000 2.975 15 T HA 0.244 4.594 4.350 0.000 0.000 0.220 15 T C 2.077 176.759 174.700 -0.029 0.000 1.011 15 T CA 1.112 63.200 62.100 -0.021 0.000 1.880 15 T CB -0.846 68.013 68.868 -0.015 0.000 1.348 15 T HN 0.381 nan 8.240 nan 0.000 0.415 16 G N 3.026 111.808 108.800 -0.029 0.000 3.352 16 G HA2 0.077 4.038 3.960 0.000 0.000 0.236 16 G HA3 0.077 4.038 3.960 0.000 0.000 0.236 16 G C 0.021 174.880 174.900 -0.067 0.000 1.324 16 G CA -0.486 44.590 45.100 -0.040 0.000 1.404 16 G HN 0.309 nan 8.290 nan 0.000 0.542 17 N N 0.257 118.914 118.700 -0.072 0.000 2.412 17 N HA 0.069 4.809 4.740 0.000 0.000 0.258 17 N C -0.035 175.384 175.510 -0.153 0.000 1.236 17 N CA 0.163 53.152 53.050 -0.102 0.000 0.882 17 N CB 1.744 40.181 38.487 -0.083 0.000 1.066 17 N HN -0.075 nan 8.380 nan 0.000 0.465 18 V N 2.753 122.528 119.914 -0.232 0.000 2.333 18 V HA 0.232 4.352 4.120 0.000 0.000 0.274 18 V C 0.419 176.308 176.094 -0.342 0.000 1.028 18 V CA -0.500 61.590 62.300 -0.350 0.000 0.851 18 V CB 0.882 32.319 31.823 -0.643 0.000 1.000 18 V HN 0.570 nan 8.190 nan 0.000 0.456 19 T N 4.525 118.917 114.554 -0.271 0.000 2.867 19 T HA 0.645 4.995 4.350 0.000 0.000 0.282 19 T C -0.278 174.248 174.700 -0.290 0.000 1.000 19 T CA -0.429 61.507 62.100 -0.272 0.000 1.042 19 T CB 1.945 70.717 68.868 -0.161 0.000 0.973 19 T HN 0.329 nan 8.240 nan 0.000 0.465 20 V N 3.296 122.968 119.914 -0.403 0.000 2.588 20 V HA 0.646 4.766 4.120 0.000 0.000 0.304 20 V C -0.082 175.978 176.094 -0.057 0.000 1.042 20 V CA -0.793 61.332 62.300 -0.291 0.000 0.877 20 V CB 1.814 33.303 31.823 -0.557 0.000 0.996 20 V HN 0.824 nan 8.190 nan 0.000 0.425 21 V N 3.650 123.654 119.914 0.150 0.000 2.919 21 V HA 0.801 4.921 4.120 0.000 0.000 0.316 21 V C -2.850 173.403 176.094 0.265 0.000 1.077 21 V CA -2.931 59.525 62.300 0.260 0.000 0.977 21 V CB 2.225 34.109 31.823 0.102 0.000 1.039 21 V HN 0.694 nan 8.190 nan 0.000 0.441 22 P HA 0.378 nan 4.420 nan 0.000 0.276 22 P C 0.107 177.301 177.300 -0.177 0.000 1.235 22 P CA 0.080 62.946 63.100 -0.390 0.000 0.772 22 P CB 1.580 33.069 31.700 -0.352 0.000 0.871 23 V N 1.723 121.528 119.914 -0.182 0.000 3.219 23 V HA 0.115 4.235 4.120 0.000 0.000 0.240 23 V C 0.633 176.669 176.094 -0.097 0.000 1.222 23 V CA 1.226 63.472 62.300 -0.089 0.000 1.181 23 V CB 0.607 32.411 31.823 -0.031 0.000 0.941 23 V HN 0.726 nan 8.190 nan 0.000 0.471 24 S N -0.421 115.200 115.700 -0.132 0.000 2.596 24 S HA 0.564 5.034 4.470 0.000 0.000 0.270 24 S C -0.962 173.557 174.600 -0.135 0.000 1.155 24 S CA -0.562 57.577 58.200 -0.103 0.000 0.827 24 S CB 2.223 65.389 63.200 -0.057 0.000 1.130 24 S HN 0.148 nan 8.310 nan 0.000 0.467 25 N N 0.065 118.707 118.700 -0.097 0.000 2.666 25 N HA 0.458 5.198 4.740 0.000 0.000 0.253 25 N C -0.950 174.530 175.510 -0.051 0.000 1.621 25 N CA -0.004 52.990 53.050 -0.093 0.000 0.785 25 N CB 0.967 39.386 38.487 -0.113 0.000 1.332 25 N HN 0.994 nan 8.380 nan 0.000 0.514 26 A N 1.257 124.056 122.820 -0.035 0.000 2.301 26 A HA 0.552 4.872 4.320 0.000 0.000 0.312 26 A C 0.415 177.993 177.584 -0.010 0.000 1.182 26 A CA -0.334 51.691 52.037 -0.020 0.000 0.826 26 A CB 0.300 19.291 19.000 -0.015 0.000 1.134 26 A HN 0.527 nan 8.150 nan 0.000 0.501 27 N N 0.895 119.590 118.700 -0.009 0.000 2.725 27 N HA -0.215 4.525 4.740 0.000 0.000 0.249 27 N C 0.843 176.353 175.510 -0.000 0.000 1.103 27 N CA 1.989 55.036 53.050 -0.004 0.000 0.707 27 N CB -1.476 37.010 38.487 -0.001 0.000 1.043 27 N HN 2.141 nan 8.380 nan 0.000 0.553 28 G N -2.118 106.681 108.800 -0.001 0.000 2.153 28 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 28 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 28 G C -0.121 174.793 174.900 0.023 0.000 0.994 28 G CA 0.350 45.455 45.100 0.009 0.000 0.698 28 G HN 0.525 nan 8.290 nan 0.000 0.521 29 V N 0.803 120.726 119.914 0.014 0.000 2.350 29 V HA 0.750 4.870 4.120 0.000 0.000 0.285 29 V C 0.661 176.754 176.094 -0.002 0.000 1.014 29 V CA -0.425 61.894 62.300 0.032 0.000 0.831 29 V CB 1.309 33.155 31.823 0.039 0.000 1.000 29 V HN 1.040 nan 8.190 nan 0.000 0.433 30 A N 4.303 127.121 122.820 -0.004 0.000 2.363 30 A HA 0.655 4.975 4.320 0.000 0.000 0.270 30 A C -0.012 177.523 177.584 -0.082 0.000 1.121 30 A CA -0.244 51.695 52.037 -0.165 0.000 0.800 30 A CB 0.494 19.318 19.000 -0.294 0.000 1.052 30 A HN 0.856 nan 8.150 nan 0.000 0.493 31 E N 2.549 122.637 120.200 -0.186 0.000 2.224 31 E HA 0.404 4.754 4.350 0.000 0.000 0.265 31 E C -1.576 175.029 176.600 0.008 0.000 0.878 31 E CA -0.503 55.914 56.400 0.030 0.000 0.759 31 E CB 1.052 30.769 29.700 0.028 0.000 1.164 31 E HN 0.748 nan 8.360 nan 0.000 0.414 32 W N 5.416 126.763 121.300 0.079 0.000 2.666 32 W HA 0.517 5.177 4.660 0.000 0.000 0.334 32 W C -0.707 175.833 176.519 0.035 0.000 1.051 32 W CA -0.695 56.690 57.345 0.066 0.000 1.224 32 W CB 1.730 31.258 29.460 0.113 0.000 1.405 32 W HN 0.415 nan 8.180 nan 0.000 0.513 33 L N 1.774 123.148 121.223 0.251 0.000 2.350 33 L HA 0.398 4.738 4.340 0.000 0.000 0.260 33 L C 0.569 177.496 176.870 0.095 0.000 1.015 33 L CA -0.666 54.262 54.840 0.146 0.000 0.821 33 L CB 2.340 44.456 42.059 0.096 0.000 1.370 33 L HN 0.374 nan 8.230 nan 0.000 0.416 34 S N -0.885 114.864 115.700 0.082 0.000 2.694 34 S HA 0.334 4.804 4.470 0.000 0.000 0.278 34 S C -0.029 174.592 174.600 0.036 0.000 1.152 34 S CA -0.850 57.371 58.200 0.036 0.000 1.010 34 S CB 0.762 64.010 63.200 0.081 0.000 1.104 34 S HN 0.565 nan 8.310 nan 0.000 0.547 35 N N 2.428 121.136 118.700 0.014 0.000 3.245 35 N HA 0.298 5.038 4.740 0.000 0.000 0.296 35 N C -0.883 174.638 175.510 0.018 0.000 1.254 35 N CA -0.019 53.038 53.050 0.012 0.000 1.190 35 N CB -0.683 37.802 38.487 -0.003 0.000 1.460 35 N HN 0.474 nan 8.380 nan 0.000 0.538 36 N N -0.636 118.079 118.700 0.026 0.000 2.509 36 N HA 0.247 4.987 4.740 0.000 0.000 0.280 36 N C -0.560 174.953 175.510 0.006 0.000 1.306 36 N CA -0.505 52.554 53.050 0.016 0.000 0.782 36 N CB 1.198 39.699 38.487 0.024 0.000 1.493 36 N HN -0.045 nan 8.380 nan 0.000 0.498 37 S N 1.225 116.922 115.700 -0.006 0.000 2.546 37 S HA 0.033 4.503 4.470 0.000 0.000 0.290 37 S C 1.365 175.960 174.600 -0.009 0.000 1.290 37 S CA -0.370 57.825 58.200 -0.008 0.000 1.069 37 S CB 0.578 63.769 63.200 -0.015 0.000 0.846 37 S HN 0.344 nan 8.310 nan 0.000 0.495 38 R N 2.337 122.835 120.500 -0.002 0.000 2.170 38 R HA -0.114 4.226 4.340 0.000 0.000 0.242 38 R C 2.418 178.712 176.300 -0.010 0.000 1.145 38 R CA 1.565 57.665 56.100 0.001 0.000 0.984 38 R CB -1.769 28.536 30.300 0.008 0.000 0.869 38 R HN 0.850 nan 8.270 nan 0.000 0.455 39 S N 0.650 116.341 115.700 -0.015 0.000 2.440 39 S HA -0.183 4.287 4.470 0.000 0.000 0.238 39 S C 0.847 175.418 174.600 -0.049 0.000 1.010 39 S CA 1.058 59.243 58.200 -0.024 0.000 0.972 39 S CB -0.234 62.952 63.200 -0.023 0.000 0.774 39 S HN 0.615 nan 8.310 nan 0.000 0.501 40 Q N -0.087 119.677 119.800 -0.060 0.000 3.007 40 Q HA 0.767 5.107 4.340 0.000 0.000 0.321 40 Q C -0.652 175.284 176.000 -0.107 0.000 0.784 40 Q CA -0.447 55.293 55.803 -0.106 0.000 0.990 40 Q CB 0.730 29.399 28.738 -0.115 0.000 1.493 40 Q HN 0.348 nan 8.270 nan 0.000 0.382 41 A N 0.731 123.502 122.820 -0.082 0.000 2.380 41 A HA 0.736 5.056 4.320 0.000 0.000 0.315 41 A C -1.280 176.275 177.584 -0.048 0.000 1.101 41 A CA -0.651 51.374 52.037 -0.021 0.000 0.771 41 A CB 0.785 19.806 19.000 0.035 0.000 1.287 41 A HN 0.369 nan 8.150 nan 0.000 0.436 42 Y N 0.639 120.903 120.300 -0.060 0.000 2.480 42 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 42 Y C 1.035 176.919 175.900 -0.027 0.000 1.220 42 Y CA 1.069 59.130 58.100 -0.064 0.000 1.430 42 Y CB 0.556 38.968 38.460 -0.081 0.000 1.311 42 Y HN 0.734 nan 8.280 nan 0.000 0.575 43 R N 1.241 121.817 120.500 0.127 0.000 2.651 43 R HA 0.800 5.140 4.340 0.000 0.000 0.278 43 R C -2.369 174.018 176.300 0.144 0.000 1.010 43 R CA -0.673 55.505 56.100 0.131 0.000 0.896 43 R CB 1.704 32.058 30.300 0.091 0.000 1.211 43 R HN 0.546 nan 8.270 nan 0.000 0.456 44 V N 2.461 122.509 119.914 0.223 0.000 2.808 44 V HA 0.512 4.632 4.120 0.000 0.000 0.308 44 V C -0.586 175.749 176.094 0.402 0.000 1.099 44 V CA -0.601 61.839 62.300 0.233 0.000 0.920 44 V CB 2.195 34.094 31.823 0.127 0.000 1.014 44 V HN 0.994 nan 8.190 nan 0.000 0.425 45 T N 1.244 115.986 114.554 0.313 0.000 2.906 45 T HA 0.971 5.321 4.350 0.000 0.000 0.295 45 T C -0.660 174.227 174.700 0.311 0.000 1.061 45 T CA -0.283 62.021 62.100 0.340 0.000 1.000 45 T CB 2.291 71.286 68.868 0.211 0.000 1.103 45 T HN 1.585 nan 8.240 nan 0.000 0.486 46 A N 1.285 124.303 122.820 0.330 0.000 2.612 46 A HA 0.929 5.249 4.320 0.000 0.000 0.293 46 A C -0.555 177.168 177.584 0.232 0.000 1.075 46 A CA -0.562 51.648 52.037 0.288 0.000 0.680 46 A CB 1.356 20.572 19.000 0.359 0.000 1.279 46 A HN 2.037 nan 8.150 nan 0.000 0.411 47 S N -0.187 115.645 115.700 0.219 0.000 2.537 47 S HA 0.668 5.138 4.470 0.000 0.000 0.270 47 S C -1.554 173.144 174.600 0.164 0.000 1.142 47 S CA -0.539 57.757 58.200 0.160 0.000 0.870 47 S CB 1.398 64.655 63.200 0.095 0.000 1.112 47 S HN 1.749 nan 8.310 nan 0.000 0.466 48 Y N 1.901 122.146 120.300 -0.092 0.000 2.326 48 Y HA 0.712 5.262 4.550 0.000 0.000 0.329 48 Y C -0.481 175.291 175.900 -0.212 0.000 0.973 48 Y CA -0.586 57.314 58.100 -0.334 0.000 1.162 48 Y CB 1.184 39.386 38.460 -0.429 0.000 1.147 48 Y HN 0.931 nan 8.280 nan 0.000 0.456 49 R N 3.341 123.578 120.500 -0.439 0.000 2.855 49 R HA 0.876 5.216 4.340 0.000 0.000 0.266 49 R C -0.959 175.081 176.300 -0.434 0.000 1.034 49 R CA -1.286 54.596 56.100 -0.363 0.000 0.944 49 R CB 1.730 31.924 30.300 -0.176 0.000 1.219 49 R HN 0.709 nan 8.270 nan 0.000 0.474 50 A N 0.662 123.295 122.820 -0.312 0.000 2.304 50 A HA 0.525 4.845 4.320 0.000 0.000 0.271 50 A C -0.395 177.086 177.584 -0.172 0.000 1.091 50 A CA -0.101 51.782 52.037 -0.257 0.000 0.812 50 A CB 1.029 19.914 19.000 -0.192 0.000 1.056 50 A HN 0.453 nan 8.150 nan 0.000 0.489 51 S N -0.055 115.563 115.700 -0.136 0.000 2.603 51 S HA 0.592 5.062 4.470 0.000 0.000 0.274 51 S C 0.056 174.616 174.600 -0.066 0.000 1.168 51 S CA 0.793 58.942 58.200 -0.085 0.000 0.963 51 S CB 0.239 63.399 63.200 -0.068 0.000 1.078 51 S HN 2.823 nan 8.310 nan 0.000 0.477 52 G N 3.179 111.950 108.800 -0.048 0.000 2.645 52 G HA2 0.057 4.017 3.960 0.000 0.000 0.246 52 G HA3 0.057 4.017 3.960 0.000 0.000 0.246 52 G C 0.761 175.633 174.900 -0.046 0.000 1.322 52 G CA -0.126 44.953 45.100 -0.035 0.000 0.898 52 G HN 1.890 nan 8.290 nan 0.000 0.573 53 A N -0.765 122.035 122.820 -0.033 0.000 2.238 53 A HA 0.483 4.803 4.320 0.000 0.000 0.210 53 A C 1.171 178.717 177.584 -0.065 0.000 1.179 53 A CA 1.794 53.808 52.037 -0.039 0.000 0.827 53 A CB -0.069 18.924 19.000 -0.012 0.000 0.856 53 A HN 1.490 nan 8.150 nan 0.000 0.488 54 D N -1.848 118.506 120.400 -0.076 0.000 2.848 54 D HA 0.202 4.842 4.640 0.000 0.000 0.303 54 D C -0.275 175.942 176.300 -0.138 0.000 1.665 54 D CA -0.148 53.763 54.000 -0.147 0.000 0.807 54 D CB -0.554 40.187 40.800 -0.099 0.000 1.288 54 D HN 0.229 nan 8.370 nan 0.000 0.441 55 K N 0.043 120.381 120.400 -0.103 0.000 2.443 55 K HA 0.705 5.025 4.320 0.000 0.000 0.251 55 K C -0.583 175.943 176.600 -0.124 0.000 0.972 55 K CA -1.006 55.235 56.287 -0.078 0.000 0.833 55 K CB 2.304 34.785 32.500 -0.032 0.000 1.317 55 K HN -0.200 nan 8.250 nan 0.000 0.441 56 R N 1.376 121.810 120.500 -0.111 0.000 2.803 56 R HA 0.447 4.787 4.340 0.000 0.000 0.276 56 R C -1.033 175.191 176.300 -0.126 0.000 0.978 56 R CA -0.917 55.038 56.100 -0.241 0.000 0.939 56 R CB 1.813 31.970 30.300 -0.238 0.000 1.179 56 R HN 0.578 nan 8.270 nan 0.000 0.472 57 K N 1.906 122.181 120.400 -0.208 0.000 2.601 57 K HA 0.319 4.639 4.320 0.000 0.000 0.249 57 K C -1.378 175.223 176.600 0.002 0.000 0.966 57 K CA -0.452 55.815 56.287 -0.033 0.000 0.827 57 K CB 1.014 33.498 32.500 -0.026 0.000 1.178 57 K HN 0.443 nan 8.250 nan 0.000 0.437 58 Y N 1.325 121.720 120.300 0.157 0.000 2.299 58 Y HA 0.259 4.809 4.550 0.000 0.000 0.326 58 Y C 0.243 176.204 175.900 0.101 0.000 1.164 58 Y CA 0.066 58.265 58.100 0.166 0.000 1.234 58 Y CB 2.025 40.569 38.460 0.140 0.000 1.219 58 Y HN 0.393 nan 8.280 nan 0.000 0.497 59 T N 4.773 119.483 114.554 0.260 0.000 2.963 59 T HA 0.522 4.872 4.350 0.000 0.000 0.328 59 T C -0.600 174.199 174.700 0.165 0.000 1.048 59 T CA -0.494 61.707 62.100 0.168 0.000 1.033 59 T CB 0.054 68.993 68.868 0.118 0.000 1.010 59 T HN 0.344 nan 8.240 nan 0.000 0.469 60 I N 2.774 123.424 120.570 0.133 0.000 2.441 60 I HA 0.511 4.681 4.170 0.000 0.000 0.295 60 I C -0.040 176.129 176.117 0.086 0.000 0.994 60 I CA -0.811 60.553 61.300 0.107 0.000 1.144 60 I CB 1.822 39.852 38.000 0.050 0.000 1.314 60 I HN 0.258 nan 8.210 nan 0.000 0.445 61 K N 5.901 126.362 120.400 0.103 0.000 2.443 61 K HA 0.634 4.954 4.320 0.000 0.000 0.252 61 K C -1.564 175.094 176.600 0.096 0.000 0.933 61 K CA -0.821 55.528 56.287 0.103 0.000 0.792 61 K CB 2.915 35.491 32.500 0.128 0.000 1.185 61 K HN 0.287 nan 8.250 nan 0.000 0.425 62 L N 1.133 122.401 121.223 0.074 0.000 2.342 62 L HA 0.489 4.829 4.340 0.000 0.000 0.271 62 L C -1.243 175.641 176.870 0.023 0.000 1.008 62 L CA -0.039 54.830 54.840 0.049 0.000 0.818 62 L CB 1.931 43.997 42.059 0.012 0.000 1.296 62 L HN 0.638 nan 8.230 nan 0.000 0.427 63 E N 3.178 123.364 120.200 -0.022 0.000 2.265 63 E HA 0.503 4.853 4.350 0.000 0.000 0.262 63 E C -1.685 174.801 176.600 -0.191 0.000 0.889 63 E CA -0.583 55.706 56.400 -0.184 0.000 0.789 63 E CB 2.217 31.821 29.700 -0.159 0.000 1.221 63 E HN 0.465 nan 8.360 nan 0.000 0.414 64 V N 5.782 125.547 119.914 -0.249 0.000 2.357 64 V HA 0.398 4.518 4.120 0.000 0.000 0.284 64 V C -2.108 173.754 176.094 -0.387 0.000 1.018 64 V CA -1.643 60.482 62.300 -0.293 0.000 0.841 64 V CB 1.232 33.018 31.823 -0.062 0.000 0.991 64 V HN 0.546 nan 8.190 nan 0.000 0.437 65 P HA 0.379 nan 4.420 nan 0.000 0.282 65 P C -1.217 175.712 177.300 -0.618 0.000 1.259 65 P CA -0.912 61.868 63.100 -0.534 0.000 0.826 65 P CB 1.793 33.190 31.700 -0.506 0.000 1.064 66 K N 3.027 122.953 120.400 -0.789 0.000 2.300 66 K HA 0.350 4.670 4.320 0.000 0.000 0.264 66 K C -0.360 175.890 176.600 -0.582 0.000 1.083 66 K CA -0.647 55.055 56.287 -0.976 0.000 0.958 66 K CB -1.199 30.075 32.500 -2.044 0.000 1.318 66 K HN 0.351 nan 8.250 nan 0.000 0.448 67 I N 5.721 126.062 120.570 -0.381 0.000 2.517 67 I HA 0.105 4.275 4.170 0.000 0.000 0.285 67 I C 0.300 176.305 176.117 -0.187 0.000 1.106 67 I CA -0.254 60.899 61.300 -0.244 0.000 1.402 67 I CB 0.136 38.039 38.000 -0.161 0.000 1.399 67 I HN 0.395 nan 8.210 nan 0.000 0.535 68 V N 2.248 122.067 119.914 -0.159 0.000 3.202 68 V HA 0.618 4.738 4.120 0.000 0.000 0.306 68 V C -0.496 175.551 176.094 -0.078 0.000 1.283 68 V CA -0.589 61.644 62.300 -0.111 0.000 1.065 68 V CB 2.233 33.985 31.823 -0.118 0.000 1.079 68 V HN 0.553 nan 8.190 nan 0.000 0.448 69 T N 2.402 116.923 114.554 -0.054 0.000 2.833 69 T HA 0.433 4.783 4.350 0.000 0.000 0.297 69 T C -0.453 174.229 174.700 -0.030 0.000 1.015 69 T CA -0.111 61.966 62.100 -0.039 0.000 0.963 69 T CB 0.973 69.823 68.868 -0.030 0.000 0.955 69 T HN 0.954 nan 8.240 nan 0.000 0.449 70 Q N 2.739 122.523 119.800 -0.027 0.000 2.368 70 Q HA 0.567 4.907 4.340 0.000 0.000 0.237 70 Q C -0.808 175.185 176.000 -0.012 0.000 0.987 70 Q CA -0.584 55.209 55.803 -0.017 0.000 0.896 70 Q CB 0.752 29.481 28.738 -0.015 0.000 1.241 70 Q HN 0.572 nan 8.270 nan 0.000 0.485 71 V N 0.105 120.015 119.914 -0.007 0.000 2.668 71 V HA 0.656 4.776 4.120 0.000 0.000 0.304 71 V C -1.002 175.091 176.094 -0.002 0.000 1.071 71 V CA -0.889 61.408 62.300 -0.005 0.000 0.894 71 V CB 1.594 33.414 31.823 -0.005 0.000 1.008 71 V HN 0.517 nan 8.190 nan 0.000 0.425 72 V N 4.357 124.270 119.914 -0.002 0.000 2.569 72 V HA 0.565 4.685 4.120 0.000 0.000 0.301 72 V C 0.090 176.184 176.094 0.000 0.000 1.044 72 V CA -0.667 61.633 62.300 0.000 0.000 0.874 72 V CB 1.707 33.530 31.823 0.001 0.000 1.002 72 V HN 1.012 nan 8.190 nan 0.000 0.424 73 N N 3.591 122.292 118.700 0.001 0.000 2.727 73 N HA -0.210 4.530 4.740 0.000 0.000 0.249 73 N C 1.149 176.659 175.510 -0.000 0.000 1.048 73 N CA 1.427 54.477 53.050 0.001 0.000 0.714 73 N CB -1.063 37.424 38.487 0.001 0.000 0.959 73 N HN 1.684 nan 8.380 nan 0.000 0.544 74 G N -2.458 106.342 108.800 -0.001 0.000 2.155 74 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 74 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 74 G C -0.023 174.876 174.900 -0.002 0.000 0.983 74 G CA 0.454 45.553 45.100 -0.001 0.000 0.676 74 G HN 0.572 nan 8.290 nan 0.000 0.528 75 V N 1.449 121.362 119.914 -0.002 0.000 2.334 75 V HA 0.503 4.623 4.120 0.000 0.000 0.281 75 V C 0.288 176.379 176.094 -0.005 0.000 1.016 75 V CA -0.589 61.709 62.300 -0.003 0.000 0.832 75 V CB 1.376 33.198 31.823 -0.003 0.000 0.999 75 V HN 0.532 nan 8.190 nan 0.000 0.439 76 E N 6.226 126.422 120.200 -0.006 0.000 2.216 76 E HA 0.778 5.128 4.350 0.000 0.000 0.279 76 E C -1.247 175.347 176.600 -0.010 0.000 0.997 76 E CA -0.752 55.643 56.400 -0.009 0.000 0.817 76 E CB 2.155 31.849 29.700 -0.010 0.000 1.096 76 E HN 0.472 nan 8.360 nan 0.000 0.393 77 L N 2.887 124.102 121.223 -0.013 0.000 2.422 77 L HA 0.445 4.785 4.340 0.000 0.000 0.264 77 L C -2.424 174.432 176.870 -0.022 0.000 0.984 77 L CA -2.651 52.180 54.840 -0.015 0.000 0.819 77 L CB 2.805 44.856 42.059 -0.012 0.000 1.330 77 L HN 0.489 nan 8.230 nan 0.000 0.410 78 P HA 0.205 nan 4.420 nan 0.000 0.276 78 P C -0.949 176.326 177.300 -0.041 0.000 1.264 78 P CA -0.060 63.018 63.100 -0.035 0.000 0.769 78 P CB 1.516 33.198 31.700 -0.031 0.000 0.840 79 V N 2.173 122.054 119.914 -0.055 0.000 3.158 79 V HA 0.502 4.622 4.120 0.000 0.000 0.311 79 V C 0.098 176.133 176.094 -0.098 0.000 1.181 79 V CA -0.819 61.445 62.300 -0.059 0.000 1.054 79 V CB 2.111 33.909 31.823 -0.042 0.000 1.085 79 V HN 0.510 nan 8.190 nan 0.000 0.446 80 S N 0.054 115.691 115.700 -0.104 0.000 2.456 80 S HA 0.594 5.064 4.470 0.000 0.000 0.316 80 S C 0.933 175.434 174.600 -0.165 0.000 1.089 80 S CA 0.129 58.225 58.200 -0.173 0.000 1.101 80 S CB 1.334 64.439 63.200 -0.158 0.000 0.995 80 S HN 1.054 nan 8.310 nan 0.000 0.468 81 A N 5.789 128.438 122.820 -0.284 0.000 1.972 81 A HA 0.214 4.534 4.320 0.000 0.000 0.219 81 A C 0.703 178.255 177.584 -0.053 0.000 1.169 81 A CA 0.825 52.730 52.037 -0.220 0.000 0.635 81 A CB -0.326 18.471 19.000 -0.339 0.000 0.810 81 A HN 1.015 nan 8.150 nan 0.000 0.446 82 W N -3.777 117.512 121.300 -0.019 0.000 3.073 82 W HA 0.574 5.234 4.660 0.000 0.000 0.347 82 W C -1.721 174.774 176.519 -0.041 0.000 1.059 82 W CA -1.078 56.268 57.345 0.002 0.000 1.075 82 W CB 0.083 29.554 29.460 0.017 0.000 1.467 82 W HN -0.167 nan 8.180 nan 0.000 0.555 83 K N 0.865 121.564 120.400 0.498 0.000 2.477 83 K HA 0.726 5.046 4.320 0.000 0.000 0.255 83 K C -0.832 175.898 176.600 0.216 0.000 0.952 83 K CA -0.813 55.573 56.287 0.165 0.000 0.826 83 K CB 2.837 35.159 32.500 -0.297 0.000 1.331 83 K HN 0.543 nan 8.250 nan 0.000 0.437 84 A N 1.773 124.620 122.820 0.045 0.000 2.317 84 A HA 0.664 4.984 4.320 0.000 0.000 0.327 84 A C -1.520 175.983 177.584 -0.134 0.000 1.178 84 A CA -0.426 51.665 52.037 0.090 0.000 0.817 84 A CB 0.260 19.342 19.000 0.137 0.000 1.189 84 A HN 0.589 nan 8.150 nan 0.000 0.489 85 Y N 0.364 120.709 120.300 0.076 0.000 2.409 85 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 85 Y C 0.412 176.343 175.900 0.052 0.000 0.973 85 Y CA -0.393 57.744 58.100 0.060 0.000 1.064 85 Y CB 2.337 40.830 38.460 0.054 0.000 1.207 85 Y HN 0.874 nan 8.280 nan 0.000 0.452 86 A N 1.678 124.605 122.820 0.180 0.000 2.393 86 A HA 0.775 5.095 4.320 0.000 0.000 0.306 86 A C -0.962 176.682 177.584 0.101 0.000 1.050 86 A CA -0.685 51.418 52.037 0.110 0.000 0.724 86 A CB 1.668 20.689 19.000 0.036 0.000 1.248 86 A HN 0.523 nan 8.150 nan 0.000 0.424 87 S N 1.125 116.878 115.700 0.088 0.000 2.594 87 S HA 0.746 5.216 4.470 0.000 0.000 0.296 87 S C -1.210 173.430 174.600 0.067 0.000 1.124 87 S CA -0.338 57.911 58.200 0.081 0.000 1.011 87 S CB 0.325 63.577 63.200 0.086 0.000 1.016 87 S HN 0.528 nan 8.310 nan 0.000 0.485 88 I N 3.460 124.066 120.570 0.060 0.000 2.533 88 I HA 0.458 4.628 4.170 0.000 0.000 0.290 88 I C -1.235 174.932 176.117 0.084 0.000 1.056 88 I CA -0.432 60.905 61.300 0.062 0.000 1.057 88 I CB 2.327 40.338 38.000 0.019 0.000 1.240 88 I HN 0.425 nan 8.210 nan 0.000 0.423 89 D N 6.121 126.575 120.400 0.091 0.000 2.492 89 D HA 0.534 5.174 4.640 0.000 0.000 0.248 89 D C -1.043 175.326 176.300 0.116 0.000 1.101 89 D CA -0.189 53.874 54.000 0.105 0.000 0.840 89 D CB 2.065 42.915 40.800 0.084 0.000 1.209 89 D HN 0.293 nan 8.370 nan 0.000 0.524 90 L N 2.183 123.503 121.223 0.162 0.000 2.333 90 L HA 0.555 4.895 4.340 0.000 0.000 0.280 90 L C -0.808 176.181 176.870 0.199 0.000 1.004 90 L CA -0.354 54.591 54.840 0.174 0.000 0.820 90 L CB 1.672 43.849 42.059 0.198 0.000 1.247 90 L HN 0.325 nan 8.230 nan 0.000 0.416 91 T N 5.691 120.331 114.554 0.143 0.000 2.812 91 T HA 0.613 4.963 4.350 0.000 0.000 0.282 91 T C -0.394 174.377 174.700 0.119 0.000 0.990 91 T CA -0.266 61.903 62.100 0.115 0.000 0.960 91 T CB 1.417 70.329 68.868 0.074 0.000 0.948 91 T HN 0.336 nan 8.240 nan 0.000 0.438 92 I N 4.319 124.963 120.570 0.123 0.000 2.533 92 I HA 0.370 4.540 4.170 0.000 0.000 0.290 92 I C -2.571 173.588 176.117 0.069 0.000 1.056 92 I CA -2.809 58.563 61.300 0.119 0.000 1.057 92 I CB 2.766 40.875 38.000 0.181 0.000 1.240 92 I HN 0.307 nan 8.210 nan 0.000 0.423 93 P HA 0.124 nan 4.420 nan 0.000 0.269 93 P C 0.979 178.236 177.300 -0.071 0.000 1.215 93 P CA -0.183 62.939 63.100 0.037 0.000 0.780 93 P CB 0.567 32.379 31.700 0.187 0.000 0.898 94 I N -2.582 117.796 120.570 -0.319 0.000 3.291 94 I HA -0.045 4.125 4.170 0.000 0.000 0.279 94 I C 0.724 176.611 176.117 -0.385 0.000 1.294 94 I CA 1.128 62.211 61.300 -0.362 0.000 1.428 94 I CB -0.677 37.057 38.000 -0.443 0.000 1.070 94 I HN 0.089 nan 8.210 nan 0.000 0.478 95 F N 2.646 122.613 119.950 0.028 0.000 2.661 95 F HA 0.323 4.850 4.527 0.000 0.000 0.298 95 F C 1.938 177.756 175.800 0.031 0.000 1.137 95 F CA -0.158 57.857 58.000 0.025 0.000 1.454 95 F CB -0.689 38.323 39.000 0.019 0.000 1.103 95 F HN 0.019 nan 8.300 nan 0.000 0.577 96 A N 1.152 124.065 122.820 0.154 0.000 2.545 96 A HA 0.489 4.809 4.320 0.000 0.000 0.253 96 A C 0.614 178.252 177.584 0.091 0.000 1.074 96 A CA 0.190 52.299 52.037 0.120 0.000 0.760 96 A CB -0.583 18.478 19.000 0.101 0.000 1.005 96 A HN 0.277 nan 8.150 nan 0.000 0.506 97 A N 2.862 125.733 122.820 0.086 0.000 2.247 97 A HA 0.613 4.933 4.320 0.000 0.000 0.313 97 A C 1.484 179.098 177.584 0.051 0.000 1.109 97 A CA 0.300 52.376 52.037 0.065 0.000 0.890 97 A CB -0.289 18.748 19.000 0.062 0.000 1.239 97 A HN 0.846 nan 8.150 nan 0.000 0.506 98 T N 0.866 115.444 114.554 0.039 0.000 2.570 98 T HA -0.194 4.156 4.350 0.000 0.000 0.266 98 T C 1.275 175.988 174.700 0.023 0.000 1.071 98 T CA 2.189 64.305 62.100 0.028 0.000 1.172 98 T CB -0.637 68.244 68.868 0.020 0.000 0.864 98 T HN 0.713 nan 8.240 nan 0.000 0.421 99 D N 1.419 121.832 120.400 0.022 0.000 2.116 99 D HA -0.153 4.487 4.640 0.000 0.000 0.193 99 D C 1.859 178.170 176.300 0.019 0.000 0.998 99 D CA 1.321 55.331 54.000 0.016 0.000 0.836 99 D CB -0.396 40.414 40.800 0.016 0.000 0.951 99 D HN 0.420 nan 8.370 nan 0.000 0.449 100 D N 0.944 121.362 120.400 0.030 0.000 2.106 100 D HA -0.127 4.513 4.640 0.000 0.000 0.191 100 D C 2.437 178.756 176.300 0.032 0.000 0.997 100 D CA 0.602 54.623 54.000 0.035 0.000 0.834 100 D CB -0.538 40.294 40.800 0.053 0.000 0.956 100 D HN 0.080 nan 8.370 nan 0.000 0.448 101 V N 1.256 121.192 119.914 0.037 0.000 2.282 101 V HA -0.270 3.850 4.120 0.000 0.000 0.249 101 V C 2.611 178.707 176.094 0.005 0.000 1.057 101 V CA 2.088 64.407 62.300 0.032 0.000 1.032 101 V CB -0.833 31.015 31.823 0.040 0.000 0.645 101 V HN 0.246 nan 8.190 nan 0.000 0.447 102 T N 0.038 114.592 114.554 0.000 0.000 2.665 102 T HA -0.213 4.137 4.350 0.000 0.000 0.268 102 T C 1.905 176.598 174.700 -0.013 0.000 1.035 102 T CA 1.910 64.002 62.100 -0.013 0.000 1.151 102 T CB -0.330 68.533 68.868 -0.008 0.000 0.862 102 T HN 0.304 nan 8.240 nan 0.000 0.438 103 V N 1.504 121.416 119.914 -0.003 0.000 2.231 103 V HA -0.205 3.915 4.120 0.000 0.000 0.248 103 V C 2.405 178.495 176.094 -0.006 0.000 1.054 103 V CA 1.786 64.084 62.300 -0.003 0.000 1.015 103 V CB -0.767 31.058 31.823 0.004 0.000 0.638 103 V HN 0.487 nan 8.190 nan 0.000 0.444 104 I N 0.310 120.881 120.570 0.001 0.000 2.145 104 I HA -0.342 3.828 4.170 0.000 0.000 0.244 104 I C 2.791 178.896 176.117 -0.020 0.000 1.075 104 I CA 2.080 63.381 61.300 0.001 0.000 1.332 104 I CB -0.601 37.407 38.000 0.015 0.000 1.033 104 I HN 0.405 nan 8.210 nan 0.000 0.410 105 S N 0.802 116.480 115.700 -0.037 0.000 2.359 105 S HA -0.271 4.199 4.470 0.000 0.000 0.223 105 S C 2.033 176.608 174.600 -0.043 0.000 1.039 105 S CA 1.845 60.006 58.200 -0.064 0.000 1.042 105 S CB -0.186 62.971 63.200 -0.071 0.000 0.915 105 S HN 0.367 nan 8.310 nan 0.000 0.439 106 K N 0.572 120.955 120.400 -0.028 0.000 2.148 106 K HA 0.006 4.326 4.320 0.000 0.000 0.204 106 K C 2.481 179.075 176.600 -0.011 0.000 1.050 106 K CA 1.381 57.657 56.287 -0.020 0.000 0.942 106 K CB -0.276 32.213 32.500 -0.017 0.000 0.724 106 K HN 0.349 nan 8.250 nan 0.000 0.446 107 S N 1.853 117.547 115.700 -0.010 0.000 2.353 107 S HA -0.139 4.331 4.470 0.000 0.000 0.222 107 S C 1.985 176.588 174.600 0.005 0.000 1.035 107 S CA 1.155 59.349 58.200 -0.010 0.000 1.025 107 S CB -0.374 62.820 63.200 -0.009 0.000 0.902 107 S HN 0.191 nan 8.310 nan 0.000 0.440 108 L N 1.261 122.501 121.223 0.029 0.000 2.013 108 L HA -0.227 4.113 4.340 0.000 0.000 0.212 108 L C 2.884 179.840 176.870 0.144 0.000 1.073 108 L CA 1.353 56.256 54.840 0.105 0.000 0.753 108 L CB -0.860 41.245 42.059 0.077 0.000 0.890 108 L HN 0.363 nan 8.230 nan 0.000 0.432 109 A N 0.312 123.170 122.820 0.064 0.000 1.865 109 A HA -0.187 4.133 4.320 0.000 0.000 0.217 109 A C 2.408 180.028 177.584 0.060 0.000 1.191 109 A CA 2.006 54.079 52.037 0.060 0.000 0.623 109 A CB -1.445 17.562 19.000 0.011 0.000 0.826 109 A HN 0.464 nan 8.150 nan 0.000 0.444 110 G N -0.318 108.492 108.800 0.017 0.000 2.446 110 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 110 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 110 G C 1.485 176.358 174.900 -0.045 0.000 1.168 110 G CA 1.280 46.373 45.100 -0.012 0.000 0.771 110 G HN 0.456 nan 8.290 nan 0.000 0.551 111 L N -0.200 120.972 121.223 -0.084 0.000 1.997 111 L HA -0.059 4.281 4.340 0.000 0.000 0.216 111 L C 2.283 178.919 176.870 -0.390 0.000 1.074 111 L CA 1.810 56.487 54.840 -0.271 0.000 0.763 111 L CB -0.607 41.245 42.059 -0.347 0.000 0.890 111 L HN 0.244 nan 8.230 nan 0.000 0.434 112 F N -0.717 119.227 119.950 -0.011 0.000 2.765 112 F HA 0.176 4.703 4.527 0.000 0.000 0.302 112 F C 1.225 177.027 175.800 0.003 0.000 1.111 112 F CA -0.246 57.755 58.000 0.002 0.000 1.359 112 F CB -0.487 38.514 39.000 0.001 0.000 1.097 112 F HN -0.031 nan 8.300 nan 0.000 0.577 113 K N 1.543 122.004 120.400 0.103 0.000 2.527 113 K HA 0.096 4.416 4.320 0.000 0.000 0.278 113 K C -0.141 176.491 176.600 0.055 0.000 0.981 113 K CA -0.168 56.159 56.287 0.066 0.000 1.009 113 K CB 0.648 33.165 32.500 0.028 0.000 0.895 113 K HN -0.122 nan 8.250 nan 0.000 0.493 114 V N 4.024 123.969 119.914 0.051 0.000 2.529 114 V HA 0.201 4.321 4.120 0.000 0.000 0.292 114 V C 1.450 177.559 176.094 0.026 0.000 1.028 114 V CA 1.121 63.447 62.300 0.043 0.000 1.074 114 V CB 0.316 32.161 31.823 0.036 0.000 0.958 114 V HN 1.167 nan 8.190 nan 0.000 0.481 115 G N 3.986 112.800 108.800 0.023 0.000 2.259 115 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 115 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 115 G C 0.251 175.153 174.900 0.004 0.000 1.001 115 G CA -0.100 45.008 45.100 0.012 0.000 0.627 115 G HN 0.592 nan 8.290 nan 0.000 0.501 116 N N 1.741 120.443 118.700 0.002 0.000 2.483 116 N HA 0.420 5.160 4.740 0.000 0.000 0.269 116 N C -0.589 174.918 175.510 -0.006 0.000 1.209 116 N CA -1.242 51.800 53.050 -0.013 0.000 0.969 116 N CB 1.431 39.899 38.487 -0.031 0.000 1.173 116 N HN 0.096 nan 8.380 nan 0.000 0.475 117 P HA -0.217 nan 4.420 nan 0.000 0.217 117 P C 1.427 178.787 177.300 0.100 0.000 1.162 117 P CA 1.547 64.663 63.100 0.026 0.000 0.901 117 P CB 0.259 31.968 31.700 0.014 0.000 0.793 118 I N -0.210 120.398 120.570 0.063 0.000 2.194 118 I HA -0.282 3.889 4.170 0.000 0.000 0.246 118 I C 2.702 178.899 176.117 0.132 0.000 1.093 118 I CA 1.743 63.125 61.300 0.136 0.000 1.355 118 I CB -0.841 37.089 38.000 -0.117 0.000 1.046 118 I HN -0.050 nan 8.210 nan 0.000 0.413 119 A N 0.142 123.010 122.820 0.079 0.000 1.877 119 A HA -0.272 4.048 4.320 0.000 0.000 0.216 119 A C 2.311 179.938 177.584 0.072 0.000 1.186 119 A CA 1.919 54.016 52.037 0.100 0.000 0.620 119 A CB -0.705 18.346 19.000 0.086 0.000 0.822 119 A HN 0.498 nan 8.150 nan 0.000 0.443 120 E N -0.069 120.159 120.200 0.047 0.000 2.049 120 E HA -0.204 4.146 4.350 0.000 0.000 0.198 120 E C 2.174 178.778 176.600 0.007 0.000 1.007 120 E CA 1.365 57.779 56.400 0.023 0.000 0.809 120 E CB -0.313 29.389 29.700 0.004 0.000 0.749 120 E HN 0.520 nan 8.360 nan 0.000 0.450 121 A N 1.109 123.923 122.820 -0.010 0.000 1.865 121 A HA -0.216 4.104 4.320 0.000 0.000 0.217 121 A C 2.233 179.781 177.584 -0.060 0.000 1.191 121 A CA 1.748 53.719 52.037 -0.109 0.000 0.623 121 A CB -0.816 18.006 19.000 -0.296 0.000 0.826 121 A HN 0.384 nan 8.150 nan 0.000 0.444 122 I N 0.710 121.292 120.570 0.020 0.000 2.118 122 I HA -0.272 3.898 4.170 0.000 0.000 0.241 122 I C 2.506 178.645 176.117 0.037 0.000 1.070 122 I CA 1.849 63.178 61.300 0.049 0.000 1.327 122 I CB -0.292 37.775 38.000 0.113 0.000 1.034 122 I HN 0.489 nan 8.210 nan 0.000 0.405 123 S N -0.514 115.213 115.700 0.044 0.000 2.727 123 S HA 0.004 4.474 4.470 0.000 0.000 0.226 123 S C 1.034 175.651 174.600 0.027 0.000 0.963 123 S CA 0.507 58.731 58.200 0.041 0.000 0.950 123 S CB -0.425 62.802 63.200 0.046 0.000 0.779 123 S HN 0.518 nan 8.310 nan 0.000 0.532 124 S N -0.381 115.328 115.700 0.014 0.000 3.082 124 S HA 0.287 4.757 4.470 0.000 0.000 0.253 124 S C 0.158 174.759 174.600 0.002 0.000 0.961 124 S CA -0.558 57.650 58.200 0.014 0.000 1.129 124 S CB -0.462 62.752 63.200 0.024 0.000 1.083 124 S HN 0.400 nan 8.310 nan 0.000 0.605 125 Q N 0.600 120.393 119.800 -0.011 0.000 2.461 125 Q HA -0.166 4.174 4.340 0.000 0.000 0.264 125 Q C -0.392 175.583 176.000 -0.040 0.000 1.085 125 Q CA 0.973 56.760 55.803 -0.027 0.000 1.006 125 Q CB -2.168 26.556 28.738 -0.023 0.000 1.437 125 Q HN 0.698 nan 8.270 nan 0.000 0.514 126 S N -1.315 114.351 115.700 -0.055 0.000 2.745 126 S HA 0.800 5.270 4.470 0.000 0.000 0.292 126 S C 0.538 175.001 174.600 -0.227 0.000 1.133 126 S CA -0.380 57.785 58.200 -0.060 0.000 0.998 126 S CB 1.864 65.097 63.200 0.056 0.000 1.087 126 S HN 0.430 nan 8.310 nan 0.000 0.551 127 G N -0.231 108.444 108.800 -0.207 0.000 2.938 127 G HA2 0.661 4.621 3.960 0.000 0.000 0.258 127 G HA3 0.661 4.621 3.960 0.000 0.000 0.258 127 G C -1.510 172.958 174.900 -0.719 0.000 1.356 127 G CA -0.730 44.083 45.100 -0.478 0.000 1.052 127 G HN 0.464 nan 8.290 nan 0.000 0.550 128 F N 1.138 121.113 119.950 0.042 0.000 2.334 128 F HA 0.491 5.018 4.527 0.000 0.000 0.367 128 F C -0.109 175.692 175.800 0.002 0.000 1.115 128 F CA -0.772 57.187 58.000 -0.068 0.000 1.116 128 F CB 0.713 39.674 39.000 -0.065 0.000 1.230 128 F HN 0.509 nan 8.300 nan 0.000 0.484 129 Y N 0.935 121.273 120.300 0.063 0.000 2.773 129 Y HA 0.983 5.533 4.550 0.000 0.000 0.323 129 Y C -0.439 175.485 175.900 0.041 0.000 1.183 129 Y CA -2.024 56.101 58.100 0.041 0.000 1.144 129 Y CB 1.205 39.664 38.460 -0.003 0.000 1.340 129 Y HN 0.719 nan 8.280 nan 0.000 0.531 130 A N 0.000 123.036 122.820 0.361 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.174 52.037 0.229 0.000 0.836 130 A CB 0.000 19.051 19.000 0.086 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486