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 2bo2_1_A DATA FIRST_RESID 4 DATA SEQUENCE GcARWcPQDS ScVNATAcRc NPGFSSFSEI ITTPMETcDD INEcATLSKV DATA SEQUENCE ScGKFSDcWN TEGSYDcVcS PGYEPVSGAK TFKNESENTc QDVDEcSSGQ DATA SEQUENCE HQcDSSTVcF NTVGSYScRc RPGWKPRHGI PNNQKDTVcE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 4 G C 0.000 174.871 174.900 -0.048 0.000 0.946 4 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 5 c N 0.830 119.389 118.600 -0.069 0.000 3.146 5 c HA 0.668 5.223 4.570 -0.025 0.000 0.382 5 c C 0.605 174.585 174.090 -0.184 0.000 1.060 5 c CA 0.138 56.395 56.329 -0.119 0.000 1.304 5 c CB -0.676 41.774 42.510 -0.100 0.000 1.699 5 c HN 1.818 nan 8.230 nan 0.000 0.532 6 A N 5.533 128.177 122.820 -0.294 0.000 2.567 6 A HA 0.298 4.604 4.320 -0.025 0.000 0.240 6 A C 1.314 178.533 177.584 -0.609 0.000 1.053 6 A CA 0.315 52.023 52.037 -0.550 0.000 0.755 6 A CB 0.356 18.727 19.000 -1.048 0.000 0.978 6 A HN 0.941 nan 8.150 nan 0.000 0.507 7 R N 2.589 122.830 120.500 -0.432 0.000 2.300 7 R HA 0.013 4.339 4.340 -0.025 0.000 0.199 7 R C 0.686 176.886 176.300 -0.167 0.000 0.920 7 R CA 0.610 56.571 56.100 -0.233 0.000 1.046 7 R CB -0.015 30.243 30.300 -0.069 0.000 0.984 7 R HN 0.993 nan 8.270 nan 0.000 0.493 8 W N 0.177 121.472 121.300 -0.009 0.000 3.345 8 W HA 0.302 4.947 4.660 -0.025 0.000 0.282 8 W C -0.558 175.953 176.519 -0.013 0.000 1.302 8 W CA -1.539 55.800 57.345 -0.010 0.000 1.724 8 W CB -0.849 28.606 29.460 -0.008 0.000 1.104 8 W HN -0.205 nan 8.180 nan 0.000 0.694 9 c N 5.476 123.897 118.600 -0.299 0.000 2.523 9 c HA 0.011 4.567 4.570 -0.025 0.000 0.406 9 c C -0.607 173.486 174.090 0.005 0.000 1.449 9 c CA -0.663 55.542 56.329 -0.205 0.000 1.588 9 c CB -0.588 41.733 42.510 -0.314 0.000 2.514 9 c HN 0.174 nan 8.230 nan 0.000 0.606 10 P HA -0.010 nan 4.420 nan 0.000 0.271 10 P C -0.483 176.798 177.300 -0.031 0.000 1.244 10 P CA -0.068 63.063 63.100 0.050 0.000 0.793 10 P CB 0.350 32.092 31.700 0.069 0.000 0.984 11 Q N 0.648 120.418 119.800 -0.049 0.000 2.361 11 Q HA -0.065 4.261 4.340 -0.025 0.000 0.276 11 Q C -0.153 175.721 176.000 -0.210 0.000 1.022 11 Q CA 0.543 56.283 55.803 -0.106 0.000 0.898 11 Q CB -0.145 28.542 28.738 -0.086 0.000 1.246 11 Q HN 0.410 nan 8.270 nan 0.000 0.410 12 D N 0.949 121.175 120.400 -0.290 0.000 3.068 12 D HA -0.150 4.475 4.640 -0.025 0.000 0.218 12 D C -0.874 175.208 176.300 -0.363 0.000 1.145 12 D CA 1.437 55.108 54.000 -0.547 0.000 0.896 12 D CB -1.387 38.717 40.800 -1.161 0.000 1.105 12 D HN 0.558 nan 8.370 nan 0.000 0.423 13 S N -1.767 113.822 115.700 -0.186 0.000 2.595 13 S HA 0.789 5.244 4.470 -0.025 0.000 0.281 13 S C -0.577 173.967 174.600 -0.093 0.000 1.117 13 S CA -0.402 57.737 58.200 -0.101 0.000 0.873 13 S CB 3.102 66.264 63.200 -0.062 0.000 1.108 13 S HN -0.062 nan 8.310 nan 0.000 0.477 14 S N 1.056 116.710 115.700 -0.075 0.000 2.536 14 S HA 0.569 5.025 4.470 -0.025 0.000 0.287 14 S C 0.152 174.686 174.600 -0.110 0.000 1.101 14 S CA -0.639 57.508 58.200 -0.089 0.000 0.950 14 S CB 1.012 64.178 63.200 -0.057 0.000 1.056 14 S HN 1.332 nan 8.310 nan 0.000 0.481 15 c N 1.727 120.235 118.600 -0.154 0.000 2.641 15 c HA 0.373 4.929 4.570 -0.025 0.000 0.412 15 c C 1.559 175.583 174.090 -0.109 0.000 1.312 15 c CA -0.250 55.968 56.329 -0.184 0.000 1.838 15 c CB -0.983 41.395 42.510 -0.219 0.000 2.682 15 c HN 0.687 nan 8.230 nan 0.000 0.627 16 V N 3.363 123.221 119.914 -0.094 0.000 3.151 16 V HA 0.192 4.297 4.120 -0.025 0.000 0.241 16 V C 0.977 177.047 176.094 -0.039 0.000 1.173 16 V CA 1.835 64.106 62.300 -0.047 0.000 1.154 16 V CB -0.103 31.707 31.823 -0.021 0.000 0.898 16 V HN 1.075 nan 8.190 nan 0.000 0.473 17 N N -1.207 117.464 118.700 -0.047 0.000 3.649 17 N HA 0.392 5.117 4.740 -0.025 0.000 0.342 17 N C 0.542 176.026 175.510 -0.045 0.000 1.609 17 N CA 0.209 53.241 53.050 -0.029 0.000 0.692 17 N CB 0.662 39.150 38.487 0.002 0.000 2.712 17 N HN -0.107 nan 8.380 nan 0.000 0.598 18 A N -1.370 121.447 122.820 -0.005 0.000 2.132 18 A HA 0.190 4.495 4.320 -0.025 0.000 0.213 18 A C 0.905 178.538 177.584 0.081 0.000 1.154 18 A CA 1.584 53.626 52.037 0.009 0.000 0.753 18 A CB -0.820 18.198 19.000 0.031 0.000 0.826 18 A HN 0.818 nan 8.150 nan 0.000 0.469 19 T N -4.009 110.619 114.554 0.125 0.000 3.288 19 T HA 0.674 5.009 4.350 -0.025 0.000 0.293 19 T C -0.036 174.873 174.700 0.349 0.000 1.008 19 T CA 0.419 62.696 62.100 0.296 0.000 0.929 19 T CB 0.083 69.074 68.868 0.205 0.000 1.152 19 T HN 0.952 nan 8.240 nan 0.000 0.517 20 A N 0.144 123.053 122.820 0.148 0.000 2.612 20 A HA 0.769 5.074 4.320 -0.025 0.000 0.293 20 A C -0.931 176.613 177.584 -0.067 0.000 1.075 20 A CA -0.892 51.223 52.037 0.130 0.000 0.680 20 A CB 0.944 20.011 19.000 0.111 0.000 1.279 20 A HN 0.492 nan 8.150 nan 0.000 0.411 21 c N -0.255 118.331 118.600 -0.024 0.000 3.108 21 c HA 0.927 5.482 4.570 -0.025 0.000 0.321 21 c C -0.038 174.049 174.090 -0.006 0.000 1.357 21 c CA -0.774 55.506 56.329 -0.083 0.000 1.562 21 c CB 1.918 44.341 42.510 -0.144 0.000 2.003 21 c HN 0.956 nan 8.230 nan 0.000 0.460 22 R N -0.226 120.264 120.500 -0.017 0.000 2.621 22 R HA 0.539 4.864 4.340 -0.025 0.000 0.284 22 R C -1.265 175.045 176.300 0.016 0.000 0.998 22 R CA -0.335 55.773 56.100 0.013 0.000 0.895 22 R CB 1.563 31.870 30.300 0.011 0.000 1.195 22 R HN 0.904 nan 8.270 nan 0.000 0.450 23 c N 2.830 121.457 118.600 0.045 0.000 2.657 23 c HA 0.087 4.642 4.570 -0.025 0.000 0.420 23 c C 0.546 174.694 174.090 0.096 0.000 1.323 23 c CA -0.381 55.988 56.329 0.066 0.000 1.894 23 c CB -0.568 42.016 42.510 0.124 0.000 2.681 23 c HN 0.637 nan 8.230 nan 0.000 0.613 24 N N 4.182 122.947 118.700 0.109 0.000 2.453 24 N HA 0.210 4.935 4.740 -0.025 0.000 0.253 24 N C -2.267 173.411 175.510 0.280 0.000 1.252 24 N CA -1.070 52.082 53.050 0.170 0.000 0.917 24 N CB 0.157 38.736 38.487 0.153 0.000 1.117 24 N HN 0.481 nan 8.380 nan 0.000 0.442 25 P HA 0.050 nan 4.420 nan 0.000 0.263 25 P C 0.618 177.978 177.300 0.099 0.000 1.195 25 P CA 0.445 63.617 63.100 0.120 0.000 0.762 25 P CB 0.294 32.040 31.700 0.078 0.000 0.799 26 G N 1.617 110.414 108.800 -0.004 0.000 2.201 26 G HA2 -0.180 3.765 3.960 -0.025 0.000 0.212 26 G HA3 -0.180 3.765 3.960 -0.025 0.000 0.212 26 G C -0.328 174.278 174.900 -0.489 0.000 0.994 26 G CA -0.523 44.431 45.100 -0.243 0.000 0.644 26 G HN 0.445 nan 8.290 nan 0.000 0.508 27 F N 1.073 121.042 119.950 0.031 0.000 2.598 27 F HA 0.810 5.319 4.527 -0.031 0.000 0.327 27 F C 0.522 176.338 175.800 0.027 0.000 1.057 27 F CA -0.349 57.669 58.000 0.031 0.000 0.957 27 F CB 2.333 41.351 39.000 0.031 0.000 1.278 27 F HN 0.365 nan 8.300 nan 0.000 0.484 28 S N 0.271 116.108 115.700 0.228 0.000 2.569 28 S HA 0.865 5.321 4.470 -0.025 0.000 0.280 28 S C -1.032 173.650 174.600 0.137 0.000 1.111 28 S CA -0.518 57.763 58.200 0.135 0.000 0.887 28 S CB 1.691 64.936 63.200 0.075 0.000 1.095 28 S HN 0.856 nan 8.310 nan 0.000 0.476 29 S N 1.582 117.348 115.700 0.110 0.000 2.634 29 S HA 0.626 5.081 4.470 -0.025 0.000 0.296 29 S C 0.319 175.002 174.600 0.138 0.000 1.104 29 S CA -0.790 57.490 58.200 0.133 0.000 0.920 29 S CB 0.806 64.080 63.200 0.124 0.000 1.111 29 S HN 0.766 nan 8.310 nan 0.000 0.493 30 F N 2.477 122.451 119.950 0.040 0.000 2.095 30 F HA 0.030 4.541 4.527 -0.026 0.000 0.298 30 F C 1.018 176.836 175.800 0.029 0.000 1.104 30 F CA 1.498 59.517 58.000 0.031 0.000 1.232 30 F CB -0.240 38.775 39.000 0.026 0.000 0.987 30 F HN 0.651 nan 8.300 nan 0.000 0.475 31 S N -0.322 115.481 115.700 0.171 0.000 2.509 31 S HA 0.172 4.627 4.470 -0.025 0.000 0.297 31 S C 0.796 175.427 174.600 0.051 0.000 1.118 31 S CA -0.328 57.919 58.200 0.079 0.000 1.074 31 S CB 1.642 64.933 63.200 0.152 0.000 1.038 31 S HN 0.419 nan 8.310 nan 0.000 0.498 32 E N 1.364 121.574 120.200 0.017 0.000 2.171 32 E HA -0.167 4.168 4.350 -0.025 0.000 0.197 32 E C -0.137 176.488 176.600 0.043 0.000 0.997 32 E CA 1.170 57.583 56.400 0.021 0.000 0.810 32 E CB 0.071 29.776 29.700 0.008 0.000 0.738 32 E HN 0.527 nan 8.360 nan 0.000 0.467 33 I N 2.121 122.725 120.570 0.057 0.000 2.410 33 I HA 0.290 4.445 4.170 -0.025 0.000 0.286 33 I C -0.133 176.044 176.117 0.101 0.000 1.009 33 I CA -0.916 60.426 61.300 0.070 0.000 1.111 33 I CB 1.456 39.494 38.000 0.063 0.000 1.262 33 I HN 0.085 nan 8.210 nan 0.000 0.443 34 I N 6.085 126.725 120.570 0.116 0.000 2.452 34 I HA 0.065 4.221 4.170 -0.025 0.000 0.287 34 I C 1.226 177.493 176.117 0.251 0.000 1.079 34 I CA 0.258 61.659 61.300 0.168 0.000 1.387 34 I CB 0.896 38.998 38.000 0.171 0.000 1.404 34 I HN 0.680 nan 8.210 nan 0.000 0.522 35 T N -0.211 114.474 114.554 0.219 0.000 3.084 35 T HA 0.178 4.513 4.350 -0.025 0.000 0.270 35 T C 0.405 175.113 174.700 0.012 0.000 1.008 35 T CA -0.245 61.987 62.100 0.220 0.000 0.900 35 T CB 0.307 69.238 68.868 0.105 0.000 1.084 35 T HN 0.521 nan 8.240 nan 0.000 0.538 36 T N 2.472 117.028 114.554 0.004 0.000 2.923 36 T HA 0.502 4.837 4.350 -0.025 0.000 0.311 36 T C -2.505 172.156 174.700 -0.065 0.000 1.183 36 T CA -1.483 60.464 62.100 -0.255 0.000 1.020 36 T CB 2.404 71.187 68.868 -0.141 0.000 1.165 36 T HN -0.276 nan 8.240 nan 0.000 0.482 37 P HA 0.095 nan 4.420 nan 0.000 0.241 37 P C 0.980 178.311 177.300 0.052 0.000 1.191 37 P CA 0.507 63.668 63.100 0.102 0.000 0.771 37 P CB 0.062 31.784 31.700 0.037 0.000 0.929 38 M N -0.891 118.704 119.600 -0.009 0.000 2.541 38 M HA 0.078 4.543 4.480 -0.025 0.000 0.252 38 M C 0.765 177.074 176.300 0.015 0.000 1.125 38 M CA 0.713 56.009 55.300 -0.006 0.000 1.091 38 M CB -0.647 31.931 32.600 -0.037 0.000 1.420 38 M HN -0.116 nan 8.290 nan 0.000 0.486 39 E N 0.822 121.048 120.200 0.043 0.000 2.366 39 E HA 0.226 4.562 4.350 -0.025 0.000 0.266 39 E C 0.112 176.752 176.600 0.067 0.000 1.051 39 E CA -0.056 56.381 56.400 0.061 0.000 0.884 39 E CB 0.762 30.519 29.700 0.094 0.000 1.006 39 E HN 0.225 nan 8.360 nan 0.000 0.417 40 T N -1.311 113.283 114.554 0.066 0.000 2.856 40 T HA 0.426 4.761 4.350 -0.025 0.000 0.283 40 T C -0.414 174.329 174.700 0.071 0.000 1.008 40 T CA -0.876 61.258 62.100 0.056 0.000 0.997 40 T CB 0.850 69.747 68.868 0.050 0.000 0.992 40 T HN 0.391 nan 8.240 nan 0.000 0.454 41 c N 3.579 122.202 118.600 0.038 0.000 2.223 41 c HA 0.489 5.044 4.570 -0.025 0.000 0.324 41 c C -0.026 174.144 174.090 0.133 0.000 1.196 41 c CA -0.690 55.675 56.329 0.059 0.000 1.628 41 c CB -1.103 41.371 42.510 -0.060 0.000 2.229 41 c HN 0.829 nan 8.230 nan 0.000 0.486 42 D N 1.873 122.407 120.400 0.224 0.000 2.163 42 D HA 0.157 4.783 4.640 -0.025 0.000 0.248 42 D C -0.378 176.137 176.300 0.358 0.000 1.035 42 D CA -0.077 54.086 54.000 0.271 0.000 0.872 42 D CB 1.546 42.441 40.800 0.158 0.000 1.183 42 D HN 0.618 nan 8.370 nan 0.000 0.445 43 D N 1.250 121.847 120.400 0.329 0.000 2.493 43 D HA 0.004 4.630 4.640 -0.025 0.000 0.240 43 D C -0.178 176.089 176.300 -0.056 0.000 1.142 43 D CA 0.058 54.046 54.000 -0.020 0.000 0.872 43 D CB 0.467 41.245 40.800 -0.038 0.000 1.173 43 D HN 0.224 nan 8.370 nan 0.000 0.467 44 I N 3.472 123.952 120.570 -0.149 0.000 2.474 44 I HA 0.057 4.212 4.170 -0.025 0.000 0.287 44 I C 0.617 176.684 176.117 -0.084 0.000 1.048 44 I CA -0.429 60.820 61.300 -0.085 0.000 1.383 44 I CB 0.769 38.717 38.000 -0.087 0.000 1.412 44 I HN 0.464 nan 8.210 nan 0.000 0.531 45 N N 5.377 124.041 118.700 -0.059 0.000 2.767 45 N HA 0.081 4.807 4.740 -0.025 0.000 0.238 45 N C 0.567 176.020 175.510 -0.094 0.000 1.083 45 N CA -0.124 52.891 53.050 -0.060 0.000 0.964 45 N CB 0.588 39.047 38.487 -0.047 0.000 1.252 45 N HN 0.434 nan 8.380 nan 0.000 0.512 46 E N 0.841 120.968 120.200 -0.122 0.000 2.333 46 E HA -0.078 4.257 4.350 -0.025 0.000 0.198 46 E C 1.069 177.503 176.600 -0.276 0.000 1.007 46 E CA 0.979 57.232 56.400 -0.246 0.000 0.845 46 E CB 0.015 29.453 29.700 -0.436 0.000 0.766 46 E HN 0.601 nan 8.360 nan 0.000 0.507 47 c N -0.293 118.197 118.600 -0.184 0.000 2.618 47 c HA 0.311 4.866 4.570 -0.025 0.000 0.264 47 c C 2.358 176.368 174.090 -0.134 0.000 1.334 47 c CA 0.208 56.439 56.329 -0.164 0.000 1.731 47 c CB -0.795 41.640 42.510 -0.126 0.000 1.852 47 c HN 0.504 nan 8.230 nan 0.000 0.566 48 A N 0.327 123.078 122.820 -0.115 0.000 1.911 48 A HA 0.036 4.341 4.320 -0.025 0.000 0.212 48 A C 1.430 178.962 177.584 -0.087 0.000 1.189 48 A CA 0.825 52.807 52.037 -0.091 0.000 0.639 48 A CB -0.853 18.104 19.000 -0.071 0.000 0.839 48 A HN 0.464 nan 8.150 nan 0.000 0.449 49 T N 2.837 117.333 114.554 -0.096 0.000 3.213 49 T HA 0.099 4.434 4.350 -0.025 0.000 0.235 49 T C 0.906 175.553 174.700 -0.088 0.000 0.979 49 T CA -0.124 61.924 62.100 -0.086 0.000 1.308 49 T CB -0.166 68.645 68.868 -0.095 0.000 1.040 49 T HN 0.107 nan 8.240 nan 0.000 0.664 50 L N 1.779 122.959 121.223 -0.072 0.000 2.265 50 L HA -0.069 4.256 4.340 -0.025 0.000 0.215 50 L C 2.458 179.293 176.870 -0.058 0.000 1.117 50 L CA 1.178 55.978 54.840 -0.065 0.000 0.782 50 L CB -1.699 40.328 42.059 -0.054 0.000 0.914 50 L HN 0.499 nan 8.230 nan 0.000 0.441 51 S N -0.396 115.271 115.700 -0.055 0.000 2.351 51 S HA -0.171 4.284 4.470 -0.025 0.000 0.220 51 S C 1.147 175.716 174.600 -0.051 0.000 1.035 51 S CA 0.836 59.007 58.200 -0.047 0.000 1.031 51 S CB -0.258 62.915 63.200 -0.044 0.000 0.928 51 S HN 0.457 nan 8.310 nan 0.000 0.433 52 K N 2.708 123.069 120.400 -0.065 0.000 2.542 52 K HA -0.017 4.288 4.320 -0.025 0.000 0.276 52 K C 0.199 176.761 176.600 -0.063 0.000 0.963 52 K CA 0.070 56.315 56.287 -0.071 0.000 0.975 52 K CB 0.124 32.560 32.500 -0.107 0.000 0.901 52 K HN 0.053 nan 8.250 nan 0.000 0.506 53 V N 2.162 122.047 119.914 -0.048 0.000 3.484 53 V HA -0.072 4.033 4.120 -0.025 0.000 0.304 53 V C 0.909 176.983 176.094 -0.033 0.000 1.116 53 V CA 0.382 62.664 62.300 -0.030 0.000 1.187 53 V CB 1.373 33.190 31.823 -0.009 0.000 1.062 53 V HN 0.996 nan 8.190 nan 0.000 0.489 54 S N 0.071 115.764 115.700 -0.012 0.000 2.738 54 S HA 0.193 4.649 4.470 -0.025 0.000 0.284 54 S C 0.818 175.452 174.600 0.056 0.000 1.146 54 S CA -0.487 57.713 58.200 -0.001 0.000 0.997 54 S CB 1.114 64.309 63.200 -0.007 0.000 1.081 54 S HN 0.841 nan 8.310 nan 0.000 0.553 55 c N 1.243 119.896 118.600 0.089 0.000 2.594 55 c HA 0.515 5.070 4.570 -0.025 0.000 0.265 55 c C 1.352 175.610 174.090 0.279 0.000 1.351 55 c CA 0.240 56.709 56.329 0.233 0.000 1.744 55 c CB -1.506 41.098 42.510 0.157 0.000 1.890 55 c HN 1.068 nan 8.230 nan 0.000 0.551 56 G N 1.055 109.917 108.800 0.103 0.000 2.447 56 G HA2 -0.034 3.911 3.960 -0.025 0.000 0.220 56 G HA3 -0.034 3.911 3.960 -0.025 0.000 0.220 56 G C -0.692 174.170 174.900 -0.064 0.000 1.261 56 G CA -0.345 44.759 45.100 0.007 0.000 1.000 56 G HN 0.517 nan 8.290 nan 0.000 0.515 57 K N -0.759 119.515 120.400 -0.210 0.000 2.138 57 K HA 0.660 4.965 4.320 -0.025 0.000 0.251 57 K C 0.553 176.949 176.600 -0.341 0.000 1.015 57 K CA -0.070 55.956 56.287 -0.435 0.000 0.917 57 K CB 0.482 32.453 32.500 -0.881 0.000 1.021 57 K HN 1.161 nan 8.250 nan 0.000 0.485 58 F N -0.823 118.963 119.950 -0.273 0.000 3.082 58 F HA -0.324 4.187 4.527 -0.027 0.000 0.272 58 F C 0.308 175.956 175.800 -0.252 0.000 0.936 58 F CA 0.334 57.979 58.000 -0.591 0.000 0.920 58 F CB -1.803 36.614 39.000 -0.972 0.000 0.901 58 F HN 0.735 nan 8.300 nan 0.000 0.695 59 S N -1.545 114.203 115.700 0.081 0.000 2.704 59 S HA 0.793 5.248 4.470 -0.025 0.000 0.296 59 S C -1.052 173.622 174.600 0.124 0.000 1.138 59 S CA -0.943 57.364 58.200 0.178 0.000 0.875 59 S CB 3.701 67.099 63.200 0.330 0.000 1.151 59 S HN 0.140 nan 8.310 nan 0.000 0.500 60 D N 0.009 120.494 120.400 0.142 0.000 2.857 60 D HA 0.310 4.935 4.640 -0.025 0.000 0.227 60 D C -1.380 174.974 176.300 0.091 0.000 1.192 60 D CA -0.317 53.740 54.000 0.095 0.000 0.857 60 D CB 2.003 42.903 40.800 0.166 0.000 1.645 60 D HN 0.673 nan 8.370 nan 0.000 0.482 61 c N 2.568 121.150 118.600 -0.030 0.000 2.347 61 c HA 0.517 5.072 4.570 -0.025 0.000 0.353 61 c C -0.880 173.168 174.090 -0.070 0.000 1.273 61 c CA -0.508 55.823 56.329 0.003 0.000 1.861 61 c CB -0.991 41.485 42.510 -0.057 0.000 2.420 61 c HN 0.523 nan 8.230 nan 0.000 0.542 62 W N 5.843 127.152 121.300 0.015 0.000 2.411 62 W HA 0.352 5.011 4.660 -0.001 0.000 0.317 62 W C 0.058 176.602 176.519 0.041 0.000 1.030 62 W CA -0.256 57.097 57.345 0.012 0.000 1.239 62 W CB 0.745 30.199 29.460 -0.009 0.000 1.304 62 W HN 0.690 nan 8.180 nan 0.000 0.437 63 N N 2.071 120.885 118.700 0.189 0.000 2.529 63 N HA 0.496 5.221 4.740 -0.025 0.000 0.278 63 N C -0.320 175.278 175.510 0.147 0.000 1.146 63 N CA 0.263 53.397 53.050 0.140 0.000 0.980 63 N CB 0.909 39.424 38.487 0.046 0.000 1.124 63 N HN 0.363 nan 8.380 nan 0.000 0.458 64 T N -0.501 114.112 114.554 0.098 0.000 2.896 64 T HA 0.333 4.668 4.350 -0.025 0.000 0.297 64 T C -0.594 174.114 174.700 0.013 0.000 1.108 64 T CA -0.981 61.157 62.100 0.063 0.000 1.004 64 T CB 1.066 69.960 68.868 0.043 0.000 1.159 64 T HN 0.332 nan 8.240 nan 0.000 0.499 65 E N 0.840 121.058 120.200 0.029 0.000 2.059 65 E HA 0.352 4.687 4.350 -0.025 0.000 0.262 65 E C 1.221 177.804 176.600 -0.029 0.000 1.230 65 E CA 1.150 57.567 56.400 0.029 0.000 0.951 65 E CB 0.151 29.923 29.700 0.121 0.000 1.038 65 E HN 1.152 nan 8.360 nan 0.000 0.425 66 G N 1.996 110.600 108.800 -0.327 0.000 2.201 66 G HA2 -0.217 3.728 3.960 -0.025 0.000 0.212 66 G HA3 -0.217 3.728 3.960 -0.025 0.000 0.212 66 G C 0.497 175.251 174.900 -0.243 0.000 0.994 66 G CA 0.192 44.997 45.100 -0.491 0.000 0.644 66 G HN 0.575 nan 8.290 nan 0.000 0.508 67 S N -1.792 113.831 115.700 -0.128 0.000 2.930 67 S HA 0.783 5.239 4.470 -0.025 0.000 0.306 67 S C -1.580 173.073 174.600 0.089 0.000 1.238 67 S CA 0.438 58.620 58.200 -0.030 0.000 1.000 67 S CB 0.863 64.015 63.200 -0.079 0.000 1.342 67 S HN 1.861 nan 8.310 nan 0.000 0.575 68 Y N 0.033 120.304 120.300 -0.048 0.000 2.702 68 Y HA 0.782 5.321 4.550 -0.019 0.000 0.336 68 Y C -2.148 173.735 175.900 -0.028 0.000 1.203 68 Y CA -0.868 57.217 58.100 -0.025 0.000 1.072 68 Y CB 0.809 39.245 38.460 -0.039 0.000 1.327 68 Y HN 0.515 nan 8.280 nan 0.000 0.456 69 D N 0.945 121.337 120.400 -0.012 0.000 2.753 69 D HA 0.444 5.070 4.640 -0.025 0.000 0.224 69 D C -1.491 174.793 176.300 -0.028 0.000 1.213 69 D CA -0.178 53.718 54.000 -0.175 0.000 0.833 69 D CB 2.644 43.362 40.800 -0.137 0.000 1.607 69 D HN 0.777 nan 8.370 nan 0.000 0.463 70 c N 1.420 119.828 118.600 -0.320 0.000 2.341 70 c HA 0.736 5.291 4.570 -0.025 0.000 0.338 70 c C 0.174 173.839 174.090 -0.708 0.000 1.257 70 c CA -0.563 55.413 56.329 -0.589 0.000 1.883 70 c CB 0.408 42.175 42.510 -1.240 0.000 2.334 70 c HN 0.396 nan 8.230 nan 0.000 0.524 71 V N 0.431 120.206 119.914 -0.232 0.000 2.925 71 V HA 0.581 4.686 4.120 -0.025 0.000 0.311 71 V C -0.138 176.093 176.094 0.228 0.000 1.104 71 V CA -0.831 61.484 62.300 0.026 0.000 0.954 71 V CB 0.468 32.308 31.823 0.028 0.000 1.022 71 V HN 0.922 nan 8.190 nan 0.000 0.427 72 c N 2.820 121.617 118.600 0.328 0.000 2.657 72 c HA 0.438 4.994 4.570 -0.025 0.000 0.420 72 c C 1.407 175.658 174.090 0.268 0.000 1.323 72 c CA 0.132 56.648 56.329 0.313 0.000 1.894 72 c CB -0.329 42.364 42.510 0.305 0.000 2.681 72 c HN 1.042 nan 8.230 nan 0.000 0.613 73 S N 3.685 119.545 115.700 0.266 0.000 2.624 73 S HA 0.256 4.711 4.470 -0.025 0.000 0.263 73 S C -2.442 172.379 174.600 0.368 0.000 1.287 73 S CA -0.574 57.804 58.200 0.297 0.000 0.990 73 S CB -0.102 63.244 63.200 0.243 0.000 0.950 73 S HN 0.574 nan 8.310 nan 0.000 0.561 74 P HA 0.208 nan 4.420 nan 0.000 0.263 74 P C 0.857 178.240 177.300 0.137 0.000 1.195 74 P CA 1.111 64.319 63.100 0.180 0.000 0.762 74 P CB 0.086 31.868 31.700 0.137 0.000 0.799 75 G N 1.535 110.338 108.800 0.005 0.000 2.179 75 G HA2 -0.199 3.746 3.960 -0.025 0.000 0.220 75 G HA3 -0.199 3.746 3.960 -0.025 0.000 0.220 75 G C -0.482 174.112 174.900 -0.510 0.000 0.990 75 G CA -0.442 44.500 45.100 -0.262 0.000 0.646 75 G HN 0.449 nan 8.290 nan 0.000 0.517 76 Y N 0.112 120.407 120.300 -0.008 0.000 2.499 76 Y HA 0.776 5.310 4.550 -0.027 0.000 0.347 76 Y C 0.263 176.193 175.900 0.050 0.000 0.987 76 Y CA -1.047 57.052 58.100 -0.002 0.000 1.044 76 Y CB 1.926 40.401 38.460 0.026 0.000 1.245 76 Y HN 0.147 nan 8.280 nan 0.000 0.461 77 E N 2.847 123.167 120.200 0.199 0.000 2.356 77 E HA 0.412 4.747 4.350 -0.025 0.000 0.275 77 E C -2.912 173.764 176.600 0.126 0.000 0.904 77 E CA -2.621 53.861 56.400 0.136 0.000 0.757 77 E CB 2.714 32.457 29.700 0.071 0.000 1.232 77 E HN 0.215 nan 8.360 nan 0.000 0.442 78 P HA 0.039 nan 4.420 nan 0.000 0.281 78 P C 0.388 177.711 177.300 0.037 0.000 1.252 78 P CA -0.100 63.038 63.100 0.063 0.000 0.778 78 P CB 1.335 33.075 31.700 0.068 0.000 0.895 79 V N 2.747 122.673 119.914 0.020 0.000 2.667 79 V HA -0.147 3.958 4.120 -0.025 0.000 0.252 79 V C 2.186 178.281 176.094 0.001 0.000 1.065 79 V CA 2.463 64.770 62.300 0.012 0.000 1.083 79 V CB -1.071 30.757 31.823 0.008 0.000 0.692 79 V HN 0.663 nan 8.190 nan 0.000 0.468 80 S N -0.192 115.503 115.700 -0.009 0.000 2.650 80 S HA 0.237 4.692 4.470 -0.025 0.000 0.219 80 S C 1.780 176.383 174.600 0.004 0.000 0.960 80 S CA 0.621 58.815 58.200 -0.010 0.000 0.925 80 S CB 0.264 63.448 63.200 -0.027 0.000 0.775 80 S HN 0.940 nan 8.310 nan 0.000 0.525 81 G N 1.215 110.023 108.800 0.013 0.000 2.257 81 G HA2 -0.284 3.662 3.960 -0.025 0.000 0.267 81 G HA3 -0.284 3.662 3.960 -0.025 0.000 0.267 81 G C 0.373 175.292 174.900 0.031 0.000 0.984 81 G CA 0.011 45.123 45.100 0.020 0.000 0.626 81 G HN 1.498 nan 8.290 nan 0.000 0.540 82 A N 0.956 123.799 122.820 0.037 0.000 2.545 82 A HA 0.563 4.868 4.320 -0.025 0.000 0.297 82 A C 1.477 179.130 177.584 0.114 0.000 1.340 82 A CA 1.114 53.190 52.037 0.065 0.000 1.016 82 A CB -0.078 18.962 19.000 0.067 0.000 1.122 82 A HN 0.882 nan 8.150 nan 0.000 0.537 83 K N 1.312 121.766 120.400 0.090 0.000 2.211 83 K HA -0.031 4.274 4.320 -0.025 0.000 0.203 83 K C 0.170 176.850 176.600 0.134 0.000 1.050 83 K CA 1.276 57.623 56.287 0.100 0.000 0.945 83 K CB -0.155 32.370 32.500 0.042 0.000 0.732 83 K HN 0.411 nan 8.250 nan 0.000 0.451 84 T N 1.179 115.804 114.554 0.118 0.000 2.841 84 T HA 0.548 4.883 4.350 -0.025 0.000 0.283 84 T C -1.133 173.664 174.700 0.161 0.000 1.000 84 T CA -0.867 61.268 62.100 0.058 0.000 0.977 84 T CB 0.906 69.752 68.868 -0.036 0.000 0.979 84 T HN 0.278 nan 8.240 nan 0.000 0.446 85 F N 0.904 120.850 119.950 -0.007 0.000 2.692 85 F HA 0.756 5.274 4.527 -0.016 0.000 0.320 85 F C 0.341 176.132 175.800 -0.014 0.000 1.123 85 F CA -1.161 56.835 58.000 -0.008 0.000 0.961 85 F CB 1.089 40.099 39.000 0.017 0.000 1.383 85 F HN 0.131 nan 8.300 nan 0.000 0.483 86 K N 0.189 120.692 120.400 0.170 0.000 2.329 86 K HA 0.216 4.522 4.320 -0.025 0.000 0.198 86 K C -0.345 176.433 176.600 0.295 0.000 1.085 86 K CA 0.681 57.025 56.287 0.095 0.000 0.961 86 K CB -0.147 32.379 32.500 0.043 0.000 0.971 86 K HN 0.862 nan 8.250 nan 0.000 0.502 87 N N -0.825 118.095 118.700 0.366 0.000 2.902 87 N HA 0.152 4.877 4.740 -0.025 0.000 0.268 87 N C 0.366 176.058 175.510 0.303 0.000 1.450 87 N CA -0.494 52.733 53.050 0.295 0.000 0.819 87 N CB 1.619 40.209 38.487 0.172 0.000 1.540 87 N HN -0.263 nan 8.380 nan 0.000 0.545 88 E N 0.364 120.668 120.200 0.172 0.000 2.065 88 E HA -0.262 4.074 4.350 -0.025 0.000 0.201 88 E C 1.838 178.437 176.600 -0.002 0.000 1.016 88 E CA 2.693 59.142 56.400 0.081 0.000 0.818 88 E CB -0.156 29.565 29.700 0.034 0.000 0.749 88 E HN 0.709 nan 8.360 nan 0.000 0.453 89 S N 0.602 116.309 115.700 0.012 0.000 2.423 89 S HA -0.228 4.228 4.470 -0.025 0.000 0.238 89 S C 1.495 176.061 174.600 -0.058 0.000 1.028 89 S CA 1.623 59.812 58.200 -0.019 0.000 1.000 89 S CB -0.341 62.861 63.200 0.004 0.000 0.797 89 S HN 0.288 nan 8.310 nan 0.000 0.487 90 E N 1.005 121.171 120.200 -0.057 0.000 2.479 90 E HA 0.176 4.511 4.350 -0.025 0.000 0.193 90 E C 0.153 176.453 176.600 -0.499 0.000 1.049 90 E CA -0.306 56.011 56.400 -0.139 0.000 0.870 90 E CB -0.053 29.670 29.700 0.039 0.000 0.944 90 E HN 0.448 nan 8.360 nan 0.000 0.492 91 N N 1.798 120.143 118.700 -0.592 0.000 2.452 91 N HA -0.023 4.703 4.740 -0.025 0.000 0.266 91 N C -0.183 175.072 175.510 -0.424 0.000 1.175 91 N CA 0.616 53.158 53.050 -0.846 0.000 0.945 91 N CB 0.897 39.116 38.487 -0.446 0.000 1.063 91 N HN 0.018 nan 8.380 nan 0.000 0.472 92 T N -0.165 114.166 114.554 -0.372 0.000 3.516 92 T HA 0.195 4.531 4.350 -0.025 0.000 0.300 92 T C -0.067 174.605 174.700 -0.046 0.000 0.995 92 T CA -0.536 61.471 62.100 -0.154 0.000 0.982 92 T CB -1.369 67.430 68.868 -0.116 0.000 1.199 92 T HN 0.347 nan 8.240 nan 0.000 0.481 93 c N 2.747 121.338 118.600 -0.015 0.000 2.619 93 c HA 0.621 5.177 4.570 -0.025 0.000 0.389 93 c C 0.473 174.755 174.090 0.320 0.000 1.314 93 c CA -0.261 56.168 56.329 0.166 0.000 1.678 93 c CB -1.232 41.411 42.510 0.222 0.000 2.398 93 c HN 0.625 nan 8.230 nan 0.000 0.582 94 Q N 1.517 121.488 119.800 0.285 0.000 2.297 94 Q HA 0.404 4.729 4.340 -0.025 0.000 0.268 94 Q C -0.350 175.806 176.000 0.261 0.000 1.045 94 Q CA -0.359 55.626 55.803 0.302 0.000 0.861 94 Q CB 1.187 30.018 28.738 0.155 0.000 1.344 94 Q HN 0.781 nan 8.270 nan 0.000 0.452 95 D N -0.478 120.004 120.400 0.135 0.000 2.372 95 D HA 0.245 4.870 4.640 -0.025 0.000 0.243 95 D C -0.994 175.234 176.300 -0.120 0.000 1.121 95 D CA -0.228 53.682 54.000 -0.150 0.000 0.898 95 D CB 0.780 41.421 40.800 -0.265 0.000 1.202 95 D HN 0.204 nan 8.370 nan 0.000 0.428 96 V N 3.449 123.247 119.914 -0.193 0.000 2.407 96 V HA 0.131 4.236 4.120 -0.025 0.000 0.278 96 V C -0.015 176.002 176.094 -0.128 0.000 1.037 96 V CA -0.532 61.697 62.300 -0.118 0.000 0.900 96 V CB 1.441 33.205 31.823 -0.098 0.000 0.983 96 V HN 0.643 nan 8.190 nan 0.000 0.459 97 D N 4.012 124.350 120.400 -0.103 0.000 2.468 97 D HA 0.151 4.776 4.640 -0.025 0.000 0.218 97 D C 0.974 177.201 176.300 -0.121 0.000 1.155 97 D CA -0.211 53.719 54.000 -0.117 0.000 0.924 97 D CB 1.147 41.883 40.800 -0.107 0.000 1.029 97 D HN 0.577 nan 8.370 nan 0.000 0.515 98 E N 0.931 121.039 120.200 -0.153 0.000 2.209 98 E HA -0.138 4.197 4.350 -0.025 0.000 0.196 98 E C 1.860 178.377 176.600 -0.140 0.000 0.993 98 E CA 0.993 57.265 56.400 -0.213 0.000 0.819 98 E CB 0.007 29.433 29.700 -0.457 0.000 0.745 98 E HN 0.551 nan 8.360 nan 0.000 0.477 99 c N -0.291 118.212 118.600 -0.162 0.000 2.489 99 c HA -0.025 4.530 4.570 -0.025 0.000 0.279 99 c C 2.707 176.783 174.090 -0.023 0.000 1.266 99 c CA 0.782 57.044 56.329 -0.111 0.000 1.707 99 c CB -0.823 41.544 42.510 -0.238 0.000 2.059 99 c HN 0.361 nan 8.230 nan 0.000 0.481 100 S N 1.937 117.596 115.700 -0.068 0.000 2.383 100 S HA -0.137 4.318 4.470 -0.025 0.000 0.227 100 S C 1.952 176.527 174.600 -0.041 0.000 1.026 100 S CA 1.620 59.789 58.200 -0.052 0.000 0.981 100 S CB -0.509 62.654 63.200 -0.062 0.000 0.818 100 S HN 0.830 nan 8.310 nan 0.000 0.472 101 S N 0.856 116.525 115.700 -0.052 0.000 2.561 101 S HA 0.269 4.725 4.470 -0.025 0.000 0.225 101 S C 1.596 176.152 174.600 -0.074 0.000 0.977 101 S CA 0.613 58.778 58.200 -0.059 0.000 0.926 101 S CB -0.569 62.592 63.200 -0.066 0.000 0.769 101 S HN 0.786 nan 8.310 nan 0.000 0.533 102 G N 1.124 109.887 108.800 -0.062 0.000 2.187 102 G HA2 -0.340 3.605 3.960 -0.025 0.000 0.261 102 G HA3 -0.340 3.605 3.960 -0.025 0.000 0.261 102 G C 0.573 175.297 174.900 -0.294 0.000 1.000 102 G CA 0.698 45.703 45.100 -0.158 0.000 0.718 102 G HN 0.595 nan 8.290 nan 0.000 0.519 103 Q N -0.720 118.950 119.800 -0.217 0.000 2.389 103 Q HA 0.077 4.402 4.340 -0.025 0.000 0.204 103 Q C 1.400 177.237 176.000 -0.273 0.000 0.944 103 Q CA 0.719 56.400 55.803 -0.204 0.000 0.908 103 Q CB 0.040 28.704 28.738 -0.124 0.000 1.002 103 Q HN 1.020 nan 8.270 nan 0.000 0.493 104 H N -0.812 118.050 119.070 -0.348 0.000 2.822 104 H HA 0.082 4.623 4.556 -0.025 0.000 0.373 104 H C -0.333 174.889 175.328 -0.177 0.000 1.223 104 H CA 0.124 55.855 56.048 -0.529 0.000 1.436 104 H CB 0.412 29.669 29.762 -0.842 0.000 1.439 104 H HN -0.118 nan 8.280 nan 0.000 0.618 105 Q N 1.225 121.094 119.800 0.116 0.000 2.928 105 Q HA 0.308 4.633 4.340 -0.025 0.000 0.353 105 Q C -1.172 174.971 176.000 0.238 0.000 0.870 105 Q CA -0.470 55.398 55.803 0.110 0.000 0.963 105 Q CB 0.712 29.505 28.738 0.092 0.000 1.419 105 Q HN 0.556 nan 8.270 nan 0.000 0.396 106 c N 0.849 119.675 118.600 0.376 0.000 2.463 106 c HA 0.225 4.780 4.570 -0.025 0.000 0.380 106 c C 0.771 174.936 174.090 0.126 0.000 1.264 106 c CA -0.671 55.798 56.329 0.234 0.000 2.161 106 c CB 0.331 42.934 42.510 0.154 0.000 2.515 106 c HN 0.603 nan 8.230 nan 0.000 0.565 107 D N 1.337 121.779 120.400 0.070 0.000 2.488 107 D HA 0.021 4.646 4.640 -0.025 0.000 0.238 107 D C 1.233 177.532 176.300 -0.003 0.000 1.138 107 D CA 0.375 54.395 54.000 0.032 0.000 0.873 107 D CB 0.904 41.719 40.800 0.026 0.000 1.183 107 D HN 0.657 nan 8.370 nan 0.000 0.458 108 S N 1.563 117.257 115.700 -0.010 0.000 2.440 108 S HA -0.256 4.200 4.470 -0.025 0.000 0.240 108 S C 1.862 176.376 174.600 -0.143 0.000 1.014 108 S CA 1.003 59.176 58.200 -0.045 0.000 0.980 108 S CB -0.530 62.655 63.200 -0.025 0.000 0.775 108 S HN 0.586 nan 8.310 nan 0.000 0.499 109 S N 1.210 116.813 115.700 -0.161 0.000 2.607 109 S HA 0.068 4.523 4.470 -0.025 0.000 0.224 109 S C 0.794 175.124 174.600 -0.449 0.000 0.969 109 S CA 0.369 58.340 58.200 -0.380 0.000 0.927 109 S CB -0.627 62.492 63.200 -0.134 0.000 0.772 109 S HN 0.702 nan 8.310 nan 0.000 0.533 110 T N -1.855 112.552 114.554 -0.244 0.000 2.910 110 T HA 0.699 5.034 4.350 -0.025 0.000 0.287 110 T C -0.847 173.757 174.700 -0.161 0.000 1.050 110 T CA -0.745 61.243 62.100 -0.187 0.000 1.011 110 T CB 1.575 70.398 68.868 -0.075 0.000 1.195 110 T HN 0.215 nan 8.240 nan 0.000 0.540 111 V N 0.959 120.799 119.914 -0.123 0.000 2.444 111 V HA 0.484 4.589 4.120 -0.025 0.000 0.294 111 V C 0.191 176.228 176.094 -0.095 0.000 1.022 111 V CA -1.041 61.192 62.300 -0.111 0.000 0.850 111 V CB 0.535 32.309 31.823 -0.081 0.000 0.992 111 V HN 1.329 nan 8.190 nan 0.000 0.426 112 c N 7.586 126.046 118.600 -0.233 0.000 2.633 112 c HA 0.381 4.936 4.570 -0.025 0.000 0.415 112 c C -0.203 173.839 174.090 -0.078 0.000 1.393 112 c CA -0.192 55.960 56.329 -0.294 0.000 1.700 112 c CB -1.247 40.719 42.510 -0.906 0.000 2.541 112 c HN 0.792 nan 8.230 nan 0.000 0.603 113 F N 6.745 126.646 119.950 -0.082 0.000 2.460 113 F HA 0.399 4.911 4.527 -0.024 0.000 0.341 113 F C -0.070 175.736 175.800 0.009 0.000 1.130 113 F CA -0.527 57.449 58.000 -0.040 0.000 0.962 113 F CB 0.565 39.551 39.000 -0.023 0.000 1.171 113 F HN 0.749 nan 8.300 nan 0.000 0.436 114 N N 3.357 121.720 118.700 -0.561 0.000 2.514 114 N HA 0.444 5.169 4.740 -0.025 0.000 0.277 114 N C -0.656 174.666 175.510 -0.313 0.000 1.126 114 N CA 0.174 53.031 53.050 -0.322 0.000 0.978 114 N CB 1.028 39.339 38.487 -0.293 0.000 1.106 114 N HN 0.731 nan 8.380 nan 0.000 0.461 115 T N -1.048 113.464 114.554 -0.069 0.000 2.887 115 T HA 0.463 4.798 4.350 -0.025 0.000 0.292 115 T C -0.689 173.961 174.700 -0.083 0.000 1.087 115 T CA -0.948 61.144 62.100 -0.014 0.000 1.009 115 T CB 0.390 69.311 68.868 0.088 0.000 1.203 115 T HN 0.139 nan 8.240 nan 0.000 0.518 116 V N 1.841 121.713 119.914 -0.069 0.000 2.421 116 V HA 0.520 4.625 4.120 -0.025 0.000 0.271 116 V C 1.827 177.786 176.094 -0.225 0.000 1.031 116 V CA 0.577 62.786 62.300 -0.152 0.000 1.032 116 V CB -0.597 31.212 31.823 -0.024 0.000 1.009 116 V HN 1.603 nan 8.190 nan 0.000 0.477 117 G N 3.127 111.560 108.800 -0.613 0.000 2.268 117 G HA2 -0.254 3.691 3.960 -0.025 0.000 0.240 117 G HA3 -0.254 3.691 3.960 -0.025 0.000 0.240 117 G C 0.355 175.071 174.900 -0.307 0.000 1.010 117 G CA 0.569 45.267 45.100 -0.671 0.000 0.618 117 G HN 1.036 nan 8.290 nan 0.000 0.516 118 S N -1.685 113.909 115.700 -0.177 0.000 3.341 118 S HA 0.843 5.298 4.470 -0.025 0.000 0.326 118 S C -1.325 173.309 174.600 0.057 0.000 1.178 118 S CA 0.547 58.702 58.200 -0.076 0.000 1.002 118 S CB 1.146 64.286 63.200 -0.100 0.000 1.385 118 S HN 1.860 nan 8.310 nan 0.000 0.710 119 Y N -0.105 120.170 120.300 -0.041 0.000 2.687 119 Y HA 0.665 5.200 4.550 -0.026 0.000 0.338 119 Y C -1.223 174.696 175.900 0.031 0.000 1.189 119 Y CA -0.740 57.350 58.100 -0.016 0.000 1.097 119 Y CB 0.435 38.868 38.460 -0.046 0.000 1.342 119 Y HN 0.648 nan 8.280 nan 0.000 0.461 120 S N 0.401 116.266 115.700 0.275 0.000 2.549 120 S HA 0.799 5.254 4.470 -0.025 0.000 0.280 120 S C -1.430 173.305 174.600 0.226 0.000 1.109 120 S CA -0.747 57.541 58.200 0.147 0.000 0.905 120 S CB 1.320 64.584 63.200 0.106 0.000 1.081 120 S HN 1.024 nan 8.310 nan 0.000 0.477 121 c N 2.265 120.940 118.600 0.125 0.000 2.273 121 c HA 0.705 5.261 4.570 -0.025 0.000 0.328 121 c C 0.670 174.778 174.090 0.029 0.000 1.275 121 c CA -0.740 55.639 56.329 0.084 0.000 1.704 121 c CB -0.451 42.111 42.510 0.087 0.000 2.326 121 c HN 0.881 nan 8.230 nan 0.000 0.517 122 R N 0.946 121.452 120.500 0.010 0.000 2.787 122 R HA 0.556 4.881 4.340 -0.025 0.000 0.271 122 R C -0.885 175.394 176.300 -0.035 0.000 0.993 122 R CA -0.468 55.619 56.100 -0.021 0.000 0.993 122 R CB 1.026 31.301 30.300 -0.041 0.000 1.155 122 R HN 0.714 nan 8.270 nan 0.000 0.486 123 c N 3.181 121.772 118.600 -0.017 0.000 2.499 123 c HA 0.214 4.769 4.570 -0.025 0.000 0.386 123 c C 0.499 174.581 174.090 -0.014 0.000 1.293 123 c CA -0.637 55.694 56.329 0.004 0.000 1.884 123 c CB -0.459 42.103 42.510 0.086 0.000 2.509 123 c HN 0.669 nan 8.230 nan 0.000 0.566 124 R N 4.124 124.549 120.500 -0.125 0.000 2.623 124 R HA 0.170 4.495 4.340 -0.025 0.000 0.271 124 R C -2.534 173.823 176.300 0.095 0.000 1.043 124 R CA -0.985 55.044 56.100 -0.118 0.000 1.083 124 R CB -0.587 29.481 30.300 -0.386 0.000 0.974 124 R HN 0.455 nan 8.270 nan 0.000 0.436 125 P HA -0.074 nan 4.420 nan 0.000 0.263 125 P C 0.814 178.255 177.300 0.235 0.000 1.175 125 P CA 1.022 64.201 63.100 0.132 0.000 0.761 125 P CB 0.368 32.118 31.700 0.083 0.000 0.794 126 G N 0.369 109.277 108.800 0.180 0.000 2.199 126 G HA2 -0.227 3.719 3.960 -0.025 0.000 0.254 126 G HA3 -0.227 3.719 3.960 -0.025 0.000 0.254 126 G C -0.391 174.579 174.900 0.117 0.000 0.982 126 G CA -0.373 44.808 45.100 0.135 0.000 0.632 126 G HN 0.425 nan 8.290 nan 0.000 0.529 127 W N 0.279 121.581 121.300 0.004 0.000 2.497 127 W HA 0.803 5.449 4.660 -0.024 0.000 0.359 127 W C 0.302 176.824 176.519 0.005 0.000 1.131 127 W CA -0.678 56.670 57.345 0.006 0.000 1.280 127 W CB 1.203 30.668 29.460 0.008 0.000 1.319 127 W HN 0.031 nan 8.180 nan 0.000 0.626 128 K N 1.581 122.121 120.400 0.234 0.000 2.469 128 K HA 0.456 4.761 4.320 -0.025 0.000 0.254 128 K C -2.652 174.044 176.600 0.160 0.000 0.939 128 K CA -1.948 54.424 56.287 0.142 0.000 0.812 128 K CB 1.631 34.167 32.500 0.060 0.000 1.301 128 K HN -0.100 nan 8.250 nan 0.000 0.433 129 P HA 0.085 nan 4.420 nan 0.000 0.268 129 P C -0.219 177.142 177.300 0.101 0.000 1.205 129 P CA -0.162 62.998 63.100 0.100 0.000 0.771 129 P CB 0.620 32.358 31.700 0.062 0.000 0.858 130 R N 1.399 121.961 120.500 0.103 0.000 3.038 130 R HA 0.083 4.409 4.340 -0.025 0.000 0.263 130 R C 0.854 177.225 176.300 0.118 0.000 1.208 130 R CA -0.205 55.959 56.100 0.108 0.000 1.116 130 R CB 0.035 30.393 30.300 0.097 0.000 1.045 130 R HN 0.642 nan 8.270 nan 0.000 0.549 131 H N -1.159 117.929 119.070 0.029 0.000 2.525 131 H HA 0.137 4.678 4.556 -0.024 0.000 0.339 131 H C 0.733 176.072 175.328 0.018 0.000 1.109 131 H CA 0.883 56.943 56.048 0.020 0.000 1.352 131 H CB 1.192 30.962 29.762 0.015 0.000 1.461 131 H HN 0.779 nan 8.280 nan 0.000 0.533 132 G N 5.028 113.280 108.800 -0.913 0.000 5.155 132 G HA2 -0.310 3.636 3.960 -0.025 0.000 0.239 132 G HA3 -0.310 3.636 3.960 -0.025 0.000 0.239 132 G C 0.610 175.367 174.900 -0.238 0.000 1.409 132 G CA 0.242 44.975 45.100 -0.612 0.000 0.927 132 G HN 0.789 nan 8.290 nan 0.000 0.710 133 I N 2.607 123.090 120.570 -0.145 0.000 2.683 133 I HA 0.374 4.529 4.170 -0.025 0.000 0.286 133 I C -1.385 174.706 176.117 -0.044 0.000 1.175 133 I CA -1.098 60.160 61.300 -0.069 0.000 1.429 133 I CB 0.146 38.126 38.000 -0.034 0.000 1.371 133 I HN 0.258 nan 8.210 nan 0.000 0.569 134 P HA 0.297 nan 4.420 nan 0.000 0.301 134 P C -0.742 176.552 177.300 -0.010 0.000 1.309 134 P CA -0.562 62.526 63.100 -0.020 0.000 0.782 134 P CB 0.937 32.622 31.700 -0.025 0.000 1.282 135 N N -0.566 118.129 118.700 -0.009 0.000 2.418 135 N HA 0.092 4.818 4.740 -0.025 0.000 0.283 135 N C 0.110 175.604 175.510 -0.027 0.000 1.267 135 N CA -0.184 52.859 53.050 -0.010 0.000 0.975 135 N CB -0.633 37.849 38.487 -0.008 0.000 1.167 135 N HN 0.374 nan 8.380 nan 0.000 0.581 136 N N -0.147 118.532 118.700 -0.035 0.000 2.705 136 N HA -0.210 4.515 4.740 -0.025 0.000 0.255 136 N C -1.496 173.992 175.510 -0.037 0.000 1.008 136 N CA 0.879 53.900 53.050 -0.050 0.000 0.742 136 N CB -0.678 37.758 38.487 -0.085 0.000 0.906 136 N HN 0.519 nan 8.380 nan 0.000 0.541 137 Q N -0.977 118.807 119.800 -0.027 0.000 2.501 137 Q HA 0.277 4.602 4.340 -0.025 0.000 0.288 137 Q C 0.282 176.254 176.000 -0.045 0.000 1.051 137 Q CA -0.881 54.894 55.803 -0.046 0.000 0.788 137 Q CB 1.145 29.858 28.738 -0.041 0.000 1.469 137 Q HN 0.124 nan 8.270 nan 0.000 0.416 138 K N 0.336 120.675 120.400 -0.102 0.000 2.366 138 K HA -0.085 4.221 4.320 -0.025 0.000 0.198 138 K C 0.224 176.821 176.600 -0.005 0.000 1.044 138 K CA 1.296 57.523 56.287 -0.101 0.000 0.973 138 K CB 0.244 32.588 32.500 -0.260 0.000 0.767 138 K HN 0.478 nan 8.250 nan 0.000 0.475 139 D N -0.646 119.746 120.400 -0.014 0.000 2.395 139 D HA -0.004 4.622 4.640 -0.025 0.000 0.213 139 D C 0.049 176.355 176.300 0.011 0.000 1.110 139 D CA -0.209 53.793 54.000 0.005 0.000 0.835 139 D CB -0.095 40.700 40.800 -0.008 0.000 0.965 139 D HN -0.277 nan 8.370 nan 0.000 0.505 140 T N 0.388 114.948 114.554 0.011 0.000 2.946 140 T HA 0.336 4.671 4.350 -0.025 0.000 0.311 140 T C 0.037 174.754 174.700 0.028 0.000 1.063 140 T CA -0.028 62.081 62.100 0.015 0.000 1.139 140 T CB 1.376 70.250 68.868 0.011 0.000 0.994 140 T HN -0.052 nan 8.240 nan 0.000 0.547 141 V N 2.405 122.343 119.914 0.039 0.000 2.733 141 V HA 0.431 4.537 4.120 -0.025 0.000 0.306 141 V C -0.252 175.902 176.094 0.101 0.000 1.084 141 V CA -0.970 61.366 62.300 0.061 0.000 0.905 141 V CB 1.880 33.741 31.823 0.063 0.000 1.010 141 V HN 1.122 nan 8.190 nan 0.000 0.424 142 c N 3.274 121.965 118.600 0.152 0.000 2.719 142 c HA 0.905 5.460 4.570 -0.025 0.000 0.327 142 c C -0.011 174.377 174.090 0.496 0.000 1.238 142 c CA -0.834 55.669 56.329 0.290 0.000 1.727 142 c CB 1.510 44.215 42.510 0.324 0.000 2.256 142 c HN 1.025 nan 8.230 nan 0.000 0.489 143 E N 0.000 120.452 120.200 0.419 0.000 2.725 143 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 143 E CA 0.000 56.490 56.400 0.150 0.000 0.976 143 E CB 0.000 29.730 29.700 0.050 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440