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 1vrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFDAXXXXQ FVPADQAFAF DFQQNQHDLN LTWQIKDGYY LYRKQIRITP DATA SEQUENCE EHAKIADVQL PQGVWHEDEF YGKSEIYRDR LTLPVTINQA SAGATLTVTY DATA SEQUENCE QGSADAGFCY PPETKTVPLS EVVAN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.941 174.900 0.069 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 L N 2.021 123.280 121.223 0.061 0.000 2.319 2 L HA 0.386 4.726 4.340 0.000 0.000 0.280 2 L C 1.309 178.250 176.870 0.120 0.000 1.099 2 L CA -0.744 54.142 54.840 0.077 0.000 0.828 2 L CB 0.868 42.949 42.059 0.037 0.000 1.150 2 L HN 0.155 nan 8.230 nan 0.000 0.442 3 F N 1.753 121.702 119.950 -0.002 0.000 2.407 3 F HA -0.074 4.453 4.527 0.000 0.000 0.299 3 F C 0.583 176.381 175.800 -0.002 0.000 1.097 3 F CA 0.350 58.349 58.000 -0.001 0.000 1.422 3 F CB 0.001 39.001 39.000 0.001 0.000 1.067 3 F HN 0.523 nan 8.300 nan 0.000 0.539 4 D N 1.289 121.643 120.400 -0.077 0.000 2.622 4 D HA 0.567 5.207 4.640 0.000 0.000 0.262 4 D C -0.249 175.987 176.300 -0.106 0.000 1.189 4 D CA 0.121 54.027 54.000 -0.157 0.000 0.985 4 D CB 0.534 41.298 40.800 -0.060 0.000 0.994 4 D HN 0.234 nan 8.370 nan 0.000 0.513 11 F N 3.080 122.933 119.950 -0.161 0.000 2.427 11 F HA 0.351 4.878 4.527 0.000 0.000 0.352 11 F C 0.980 176.819 175.800 0.065 0.000 1.100 11 F CA -0.649 57.320 58.000 -0.052 0.000 1.191 11 F CB 0.639 39.372 39.000 -0.446 0.000 1.128 11 F HN -0.095 nan 8.300 nan 0.000 0.533 12 V N 1.285 121.416 119.914 0.361 0.000 3.214 12 V HA 0.558 4.678 4.120 0.000 0.000 0.306 12 V C -2.468 173.770 176.094 0.240 0.000 1.078 12 V CA -2.320 60.085 62.300 0.175 0.000 1.077 12 V CB 0.360 32.188 31.823 0.008 0.000 1.121 12 V HN 0.528 nan 8.190 nan 0.000 0.468 13 P HA 0.256 nan 4.420 nan 0.000 0.269 13 P C 0.685 178.007 177.300 0.037 0.000 1.215 13 P CA 0.516 63.715 63.100 0.165 0.000 0.780 13 P CB 0.687 32.439 31.700 0.087 0.000 0.898 14 A N 2.435 125.303 122.820 0.080 0.000 1.917 14 A HA -0.236 4.084 4.320 0.000 0.000 0.219 14 A C 1.575 179.082 177.584 -0.128 0.000 1.182 14 A CA 2.029 53.937 52.037 -0.215 0.000 0.633 14 A CB -1.262 17.758 19.000 0.033 0.000 0.819 14 A HN 0.503 nan 8.150 nan 0.000 0.448 15 D N -1.129 119.276 120.400 0.008 0.000 2.371 15 D HA -0.038 4.602 4.640 0.000 0.000 0.221 15 D C 1.842 178.132 176.300 -0.016 0.000 0.986 15 D CA 0.728 54.764 54.000 0.061 0.000 0.899 15 D CB -0.075 40.777 40.800 0.086 0.000 0.902 15 D HN 0.644 nan 8.370 nan 0.000 0.530 16 Q N -0.787 118.943 119.800 -0.118 0.000 2.391 16 Q HA 0.216 4.556 4.340 0.000 0.000 0.211 16 Q C 1.761 177.559 176.000 -0.337 0.000 0.908 16 Q CA 0.203 55.913 55.803 -0.156 0.000 0.920 16 Q CB 0.536 29.205 28.738 -0.115 0.000 1.056 16 Q HN 0.179 nan 8.270 nan 0.000 0.523 17 A N 0.045 122.496 122.820 -0.615 0.000 1.935 17 A HA 0.056 4.376 4.320 0.000 0.000 0.214 17 A C 0.138 177.113 177.584 -1.016 0.000 1.178 17 A CA 0.651 51.961 52.037 -1.211 0.000 0.640 17 A CB 0.280 18.104 19.000 -1.960 0.000 0.825 17 A HN 0.228 nan 8.150 nan 0.000 0.447 18 F N -0.255 119.630 119.950 -0.109 0.000 2.676 18 F HA 0.609 5.136 4.527 0.000 0.000 0.371 18 F C 0.310 176.217 175.800 0.178 0.000 1.141 18 F CA -1.490 56.570 58.000 0.099 0.000 1.133 18 F CB 0.699 39.829 39.000 0.217 0.000 1.376 18 F HN 0.128 nan 8.300 nan 0.000 0.491 19 A N 3.583 126.542 122.820 0.232 0.000 2.410 19 A HA 0.400 4.720 4.320 0.000 0.000 0.292 19 A C -0.652 177.008 177.584 0.127 0.000 1.232 19 A CA -0.144 51.979 52.037 0.143 0.000 0.893 19 A CB -0.493 18.535 19.000 0.047 0.000 1.131 19 A HN 0.582 nan 8.150 nan 0.000 0.530 20 F N 2.504 122.417 119.950 -0.061 0.000 2.371 20 F HA 0.613 5.140 4.527 0.000 0.000 0.329 20 F C 0.084 175.742 175.800 -0.236 0.000 1.107 20 F CA 0.059 57.855 58.000 -0.340 0.000 1.137 20 F CB 1.091 39.862 39.000 -0.381 0.000 1.214 20 F HN 0.595 nan 8.300 nan 0.000 0.536 21 D N 2.518 122.062 120.400 -1.427 0.000 2.742 21 D HA 0.344 4.984 4.640 0.000 0.000 0.262 21 D C -1.730 173.960 176.300 -1.016 0.000 1.240 21 D CA -0.127 53.345 54.000 -0.881 0.000 0.752 21 D CB 1.535 42.030 40.800 -0.508 0.000 1.290 21 D HN 0.320 nan 8.370 nan 0.000 0.420 22 F N -0.298 119.270 119.950 -0.637 0.000 2.662 22 F HA 0.768 5.295 4.527 0.000 0.000 0.312 22 F C -1.526 174.127 175.800 -0.245 0.000 1.113 22 F CA -0.704 57.026 58.000 -0.450 0.000 0.951 22 F CB 1.642 40.450 39.000 -0.321 0.000 1.344 22 F HN 0.207 nan 8.300 nan 0.000 0.462 23 Q N 1.662 121.339 119.800 -0.205 0.000 2.295 23 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 23 Q C -1.943 174.057 176.000 -0.000 0.000 1.010 23 Q CA -0.676 55.004 55.803 -0.205 0.000 0.856 23 Q CB 2.787 31.399 28.738 -0.211 0.000 1.349 23 Q HN 0.889 nan 8.270 nan 0.000 0.412 24 Q N 2.568 122.389 119.800 0.035 0.000 2.387 24 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 24 Q C -1.574 174.442 176.000 0.027 0.000 1.089 24 Q CA -0.604 55.237 55.803 0.063 0.000 0.824 24 Q CB 1.608 30.413 28.738 0.112 0.000 1.367 24 Q HN 0.579 nan 8.270 nan 0.000 0.443 25 N N 3.002 121.722 118.700 0.034 0.000 2.701 25 N HA 0.082 4.822 4.740 0.000 0.000 0.258 25 N C -1.061 174.486 175.510 0.060 0.000 1.262 25 N CA 0.090 53.159 53.050 0.032 0.000 0.780 25 N CB 0.718 39.217 38.487 0.019 0.000 1.380 25 N HN 0.819 nan 8.380 nan 0.000 0.548 26 Q N 0.791 120.625 119.800 0.057 0.000 1.555 26 Q HA -0.277 4.063 4.340 0.000 0.000 0.344 26 Q C 0.422 176.460 176.000 0.063 0.000 0.887 26 Q CA 1.621 57.476 55.803 0.087 0.000 0.829 26 Q CB -1.268 27.602 28.738 0.220 0.000 3.625 26 Q HN 0.777 nan 8.270 nan 0.000 0.622 27 H N 1.617 120.695 119.070 0.013 0.000 2.563 27 H HA 0.181 4.737 4.556 0.000 0.000 0.272 27 H C -0.282 175.055 175.328 0.016 0.000 1.005 27 H CA 0.951 57.008 56.048 0.015 0.000 1.171 27 H CB 0.022 29.791 29.762 0.012 0.000 1.351 27 H HN 0.154 nan 8.280 nan 0.000 0.602 28 D N 0.942 121.419 120.400 0.130 0.000 2.349 28 D HA 0.230 4.870 4.640 0.000 0.000 0.232 28 D C -0.489 175.844 176.300 0.055 0.000 1.071 28 D CA -0.490 53.556 54.000 0.077 0.000 0.832 28 D CB 2.003 42.836 40.800 0.055 0.000 1.086 28 D HN 0.066 nan 8.370 nan 0.000 0.504 29 L N 2.804 124.059 121.223 0.052 0.000 2.346 29 L HA 0.496 4.836 4.340 0.000 0.000 0.276 29 L C -1.065 175.828 176.870 0.037 0.000 1.006 29 L CA -0.491 54.382 54.840 0.054 0.000 0.817 29 L CB 1.788 43.886 42.059 0.063 0.000 1.272 29 L HN 0.054 nan 8.230 nan 0.000 0.421 30 N N 3.839 122.550 118.700 0.018 0.000 2.483 30 N HA 0.506 5.246 4.740 0.000 0.000 0.267 30 N C -1.536 173.932 175.510 -0.069 0.000 0.998 30 N CA -0.304 52.733 53.050 -0.021 0.000 0.918 30 N CB 1.064 39.521 38.487 -0.051 0.000 1.215 30 N HN 0.582 nan 8.380 nan 0.000 0.500 31 L N 1.719 122.905 121.223 -0.061 0.000 2.292 31 L HA 0.516 4.856 4.340 0.000 0.000 0.284 31 L C 0.409 177.097 176.870 -0.304 0.000 1.065 31 L CA -0.294 54.416 54.840 -0.217 0.000 0.806 31 L CB 1.507 43.549 42.059 -0.028 0.000 1.175 31 L HN 0.393 nan 8.230 nan 0.000 0.431 32 T N 2.892 117.029 114.554 -0.695 0.000 2.952 32 T HA 0.493 4.843 4.350 0.000 0.000 0.305 32 T C -1.678 172.729 174.700 -0.488 0.000 1.064 32 T CA -0.396 61.467 62.100 -0.395 0.000 1.008 32 T CB 0.942 69.648 68.868 -0.271 0.000 1.078 32 T HN 0.436 nan 8.240 nan 0.000 0.459 33 W N 3.569 124.797 121.300 -0.120 0.000 2.619 33 W HA 0.379 5.039 4.660 0.000 0.000 0.327 33 W C -0.368 176.147 176.519 -0.006 0.000 1.027 33 W CA -0.776 56.549 57.345 -0.032 0.000 1.233 33 W CB 2.031 31.481 29.460 -0.017 0.000 1.370 33 W HN 0.525 nan 8.180 nan 0.000 0.453 34 Q N 2.895 122.822 119.800 0.212 0.000 2.349 34 Q HA 0.379 4.720 4.340 0.000 0.000 0.254 34 Q C -0.545 175.568 176.000 0.189 0.000 0.980 34 Q CA 0.112 55.996 55.803 0.134 0.000 0.924 34 Q CB 0.484 29.254 28.738 0.053 0.000 1.209 34 Q HN 0.379 nan 8.270 nan 0.000 0.445 35 I N 3.861 124.551 120.570 0.200 0.000 2.307 35 I HA 0.243 4.413 4.170 0.000 0.000 0.289 35 I C 0.357 176.560 176.117 0.144 0.000 1.021 35 I CA -0.790 60.661 61.300 0.252 0.000 1.224 35 I CB 0.954 39.139 38.000 0.309 0.000 1.376 35 I HN 0.412 nan 8.210 nan 0.000 0.470 36 K N 4.723 125.123 120.400 0.001 0.000 2.524 36 K HA -0.080 4.240 4.320 0.000 0.000 0.279 36 K C -0.001 176.727 176.600 0.214 0.000 0.993 36 K CA -0.113 56.166 56.287 -0.012 0.000 1.030 36 K CB 0.439 32.748 32.500 -0.320 0.000 0.891 36 K HN 0.472 nan 8.250 nan 0.000 0.488 37 D N 2.669 123.186 120.400 0.195 0.000 2.487 37 D HA 0.080 4.720 4.640 0.000 0.000 0.243 37 D C 0.885 177.368 176.300 0.304 0.000 1.154 37 D CA 1.923 56.052 54.000 0.215 0.000 0.876 37 D CB 0.320 41.205 40.800 0.142 0.000 1.161 37 D HN 0.712 nan 8.370 nan 0.000 0.478 38 G N 2.082 111.030 108.800 0.247 0.000 2.179 38 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 38 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 38 G C -0.255 174.628 174.900 -0.029 0.000 0.990 38 G CA 0.149 45.316 45.100 0.112 0.000 0.646 38 G HN 0.465 nan 8.290 nan 0.000 0.517 39 Y N -0.440 119.944 120.300 0.140 0.000 2.598 39 Y HA 0.782 5.332 4.550 0.000 0.000 0.340 39 Y C 0.114 176.151 175.900 0.229 0.000 1.038 39 Y CA -1.293 56.871 58.100 0.107 0.000 1.100 39 Y CB 1.598 40.064 38.460 0.010 0.000 1.281 39 Y HN 0.530 nan 8.280 nan 0.000 0.488 40 Y N -1.592 118.929 120.300 0.368 0.000 2.624 40 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 40 Y C -2.281 173.492 175.900 -0.211 0.000 1.155 40 Y CA -1.968 56.173 58.100 0.068 0.000 1.046 40 Y CB 0.687 39.072 38.460 -0.125 0.000 1.316 40 Y HN 0.479 nan 8.280 nan 0.000 0.457 41 L N 2.598 123.755 121.223 -0.110 0.000 2.334 41 L HA 0.457 4.797 4.340 0.000 0.000 0.275 41 L C -1.089 175.573 176.870 -0.346 0.000 1.036 41 L CA -1.094 53.520 54.840 -0.376 0.000 0.807 41 L CB 1.239 43.046 42.059 -0.419 0.000 1.231 41 L HN 0.663 nan 8.230 nan 0.000 0.438 42 Y N 1.993 122.183 120.300 -0.183 0.000 2.436 42 Y HA 0.131 4.681 4.550 0.000 0.000 0.343 42 Y C 1.254 176.963 175.900 -0.319 0.000 1.008 42 Y CA -0.050 57.918 58.100 -0.221 0.000 1.241 42 Y CB 0.687 39.052 38.460 -0.158 0.000 1.153 42 Y HN 0.517 nan 8.280 nan 0.000 0.521 43 R N 3.387 123.655 120.500 -0.387 0.000 2.103 43 R HA -0.221 4.119 4.340 0.000 0.000 0.242 43 R C 1.775 177.987 176.300 -0.146 0.000 1.142 43 R CA 2.258 58.114 56.100 -0.406 0.000 0.960 43 R CB -0.023 29.914 30.300 -0.605 0.000 0.858 43 R HN 0.776 nan 8.270 nan 0.000 0.439 44 K N -0.483 119.850 120.400 -0.111 0.000 2.515 44 K HA -0.092 4.228 4.320 0.000 0.000 0.196 44 K C 1.087 177.650 176.600 -0.063 0.000 1.038 44 K CA 0.970 57.214 56.287 -0.073 0.000 0.967 44 K CB 0.272 32.725 32.500 -0.079 0.000 0.780 44 K HN 0.228 nan 8.250 nan 0.000 0.483 45 Q N 0.613 120.385 119.800 -0.047 0.000 2.282 45 Q HA 0.265 4.605 4.340 0.000 0.000 0.206 45 Q C 0.383 176.373 176.000 -0.016 0.000 0.878 45 Q CA 0.085 55.860 55.803 -0.048 0.000 0.944 45 Q CB 0.439 29.149 28.738 -0.048 0.000 1.100 45 Q HN 0.387 nan 8.270 nan 0.000 0.509 46 I N 1.727 122.294 120.570 -0.005 0.000 2.529 46 I HA 0.114 4.284 4.170 0.000 0.000 0.284 46 I C 0.293 176.439 176.117 0.048 0.000 1.082 46 I CA -0.138 61.182 61.300 0.034 0.000 1.406 46 I CB 0.537 38.540 38.000 0.005 0.000 1.405 46 I HN -0.193 nan 8.210 nan 0.000 0.548 47 R N 6.617 127.165 120.500 0.081 0.000 2.515 47 R HA 0.559 4.899 4.340 0.000 0.000 0.291 47 R C -1.740 174.611 176.300 0.084 0.000 1.046 47 R CA -0.307 55.830 56.100 0.061 0.000 0.914 47 R CB 1.046 31.363 30.300 0.028 0.000 1.191 47 R HN 0.557 nan 8.270 nan 0.000 0.435 48 I N 3.979 124.593 120.570 0.074 0.000 2.355 48 I HA 0.385 4.555 4.170 0.000 0.000 0.288 48 I C -0.564 175.574 176.117 0.034 0.000 0.999 48 I CA -0.603 60.740 61.300 0.073 0.000 1.163 48 I CB 2.291 40.347 38.000 0.093 0.000 1.316 48 I HN 0.557 nan 8.210 nan 0.000 0.454 49 T N 7.282 121.845 114.554 0.015 0.000 2.809 49 T HA 0.422 4.772 4.350 0.000 0.000 0.284 49 T C -2.613 172.071 174.700 -0.027 0.000 0.992 49 T CA -1.347 60.748 62.100 -0.009 0.000 0.957 49 T CB 1.924 70.781 68.868 -0.019 0.000 0.942 49 T HN 0.344 nan 8.240 nan 0.000 0.439 50 P HA 0.459 nan 4.420 nan 0.000 0.286 50 P C -1.084 176.157 177.300 -0.098 0.000 1.261 50 P CA -0.631 62.439 63.100 -0.050 0.000 0.821 50 P CB 1.195 32.875 31.700 -0.033 0.000 1.013 51 E N 2.016 122.141 120.200 -0.125 0.000 2.279 51 E HA 0.210 4.560 4.350 0.000 0.000 0.252 51 E C -0.153 176.288 176.600 -0.266 0.000 0.894 51 E CA -0.538 55.700 56.400 -0.270 0.000 0.785 51 E CB 0.315 29.897 29.700 -0.198 0.000 1.237 51 E HN 0.536 nan 8.360 nan 0.000 0.418 52 H N -0.174 118.886 119.070 -0.015 0.000 2.941 52 H HA -0.168 4.388 4.556 0.000 0.000 0.279 52 H C -0.426 174.891 175.328 -0.019 0.000 1.247 52 H CA 0.992 57.031 56.048 -0.016 0.000 1.129 52 H CB -1.516 28.235 29.762 -0.017 0.000 1.313 52 H HN 0.571 nan 8.280 nan 0.000 0.384 53 A N 0.202 123.031 122.820 0.015 0.000 2.587 53 A HA 0.697 5.018 4.320 0.000 0.000 0.293 53 A C -0.661 176.921 177.584 -0.004 0.000 1.087 53 A CA -0.929 51.112 52.037 0.007 0.000 0.692 53 A CB 1.979 20.976 19.000 -0.005 0.000 1.291 53 A HN 0.134 nan 8.150 nan 0.000 0.407 54 K N 0.859 121.260 120.400 0.001 0.000 2.450 54 K HA 0.587 4.907 4.320 0.000 0.000 0.257 54 K C -1.653 174.955 176.600 0.013 0.000 0.953 54 K CA -0.409 55.883 56.287 0.007 0.000 0.844 54 K CB 1.802 34.310 32.500 0.014 0.000 1.103 54 K HN 0.488 nan 8.250 nan 0.000 0.429 55 I N 2.244 122.822 120.570 0.014 0.000 2.493 55 I HA 0.291 4.461 4.170 0.000 0.000 0.298 55 I C -0.107 176.027 176.117 0.028 0.000 0.998 55 I CA -0.352 60.962 61.300 0.023 0.000 1.137 55 I CB 1.810 39.822 38.000 0.019 0.000 1.310 55 I HN 0.681 nan 8.210 nan 0.000 0.445 56 A N 4.638 127.480 122.820 0.036 0.000 2.407 56 A HA 0.266 4.586 4.320 0.000 0.000 0.248 56 A C -0.317 177.287 177.584 0.032 0.000 1.082 56 A CA -0.510 51.548 52.037 0.035 0.000 0.785 56 A CB -0.075 18.949 19.000 0.039 0.000 1.020 56 A HN 0.677 nan 8.150 nan 0.000 0.489 57 D N 0.956 121.373 120.400 0.029 0.000 2.533 57 D HA 0.161 4.801 4.640 0.000 0.000 0.236 57 D C -0.077 176.244 176.300 0.034 0.000 1.137 57 D CA 0.649 54.666 54.000 0.029 0.000 0.867 57 D CB 0.589 41.405 40.800 0.026 0.000 1.170 57 D HN 0.151 nan 8.370 nan 0.000 0.474 58 V N 3.137 123.074 119.914 0.039 0.000 2.432 58 V HA 0.066 4.186 4.120 0.000 0.000 0.275 58 V C 0.413 176.534 176.094 0.045 0.000 1.043 58 V CA -0.482 61.846 62.300 0.046 0.000 0.925 58 V CB 1.381 33.239 31.823 0.059 0.000 0.985 58 V HN 0.386 nan 8.190 nan 0.000 0.466 59 Q N 4.711 124.536 119.800 0.042 0.000 2.331 59 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 59 Q C -0.974 175.052 176.000 0.044 0.000 0.957 59 Q CA -0.129 55.698 55.803 0.041 0.000 0.923 59 Q CB 1.169 29.928 28.738 0.035 0.000 1.212 59 Q HN 0.711 nan 8.270 nan 0.000 0.443 60 L N 7.228 128.485 121.223 0.056 0.000 2.319 60 L HA 0.421 4.761 4.340 0.000 0.000 0.280 60 L C -1.649 175.266 176.870 0.075 0.000 1.099 60 L CA -1.852 53.032 54.840 0.073 0.000 0.828 60 L CB 0.541 42.670 42.059 0.117 0.000 1.150 60 L HN 0.641 nan 8.230 nan 0.000 0.442 61 P HA -0.032 nan 4.420 nan 0.000 0.271 61 P C -0.904 176.467 177.300 0.118 0.000 1.233 61 P CA -0.479 62.632 63.100 0.018 0.000 0.789 61 P CB 0.692 32.333 31.700 -0.099 0.000 0.951 62 Q N 0.449 120.303 119.800 0.090 0.000 2.296 62 Q HA 0.352 4.692 4.340 0.000 0.000 0.263 62 Q C 0.586 176.659 176.000 0.121 0.000 1.026 62 Q CA 0.339 56.201 55.803 0.099 0.000 0.912 62 Q CB 0.856 29.646 28.738 0.087 0.000 1.198 62 Q HN 0.640 nan 8.270 nan 0.000 0.407 63 G N 1.241 110.093 108.800 0.087 0.000 2.702 63 G HA2 0.590 4.550 3.960 0.000 0.000 0.254 63 G HA3 0.590 4.550 3.960 0.000 0.000 0.254 63 G C -0.281 174.504 174.900 -0.191 0.000 1.380 63 G CA -0.265 44.867 45.100 0.052 0.000 1.042 63 G HN 0.491 nan 8.290 nan 0.000 0.557 64 V N -3.627 116.152 119.914 -0.224 0.000 3.109 64 V HA 0.751 4.871 4.120 0.000 0.000 0.317 64 V C -1.080 174.727 176.094 -0.479 0.000 1.074 64 V CA -1.449 60.724 62.300 -0.212 0.000 1.033 64 V CB 1.404 33.200 31.823 -0.044 0.000 1.111 64 V HN 0.583 nan 8.190 nan 0.000 0.458 65 W N 0.797 122.076 121.300 -0.036 0.000 2.433 65 W HA 0.596 5.256 4.660 0.000 0.000 0.315 65 W C 0.098 176.595 176.519 -0.036 0.000 1.087 65 W CA -0.147 57.175 57.345 -0.039 0.000 1.205 65 W CB 0.591 30.036 29.460 -0.026 0.000 1.288 65 W HN 0.815 nan 8.180 nan 0.000 0.504 66 H N 2.913 121.983 119.070 0.000 0.000 2.529 66 H HA 0.399 4.955 4.556 0.000 0.000 0.348 66 H C -0.741 174.626 175.328 0.065 0.000 1.152 66 H CA -0.557 55.447 56.048 -0.073 0.000 1.202 66 H CB 1.638 31.189 29.762 -0.351 0.000 1.562 66 H HN 0.710 nan 8.280 nan 0.000 0.515 67 E N 2.701 122.610 120.200 -0.484 0.000 2.343 67 E HA 0.456 4.806 4.350 0.000 0.000 0.270 67 E C -1.552 174.924 176.600 -0.206 0.000 0.895 67 E CA -1.071 55.218 56.400 -0.185 0.000 0.767 67 E CB 2.671 32.324 29.700 -0.077 0.000 1.248 67 E HN 0.640 nan 8.360 nan 0.000 0.440 68 D N -1.110 119.319 120.400 0.048 0.000 2.654 68 D HA 0.035 4.675 4.640 0.000 0.000 0.231 68 D C 0.077 176.446 176.300 0.115 0.000 1.239 68 D CA -0.837 53.248 54.000 0.142 0.000 0.790 68 D CB 0.878 41.886 40.800 0.347 0.000 1.480 68 D HN 0.577 nan 8.370 nan 0.000 0.442 69 E N -0.099 120.121 120.200 0.034 0.000 2.455 69 E HA -0.125 4.225 4.350 0.000 0.000 0.202 69 E C 0.269 176.678 176.600 -0.318 0.000 1.045 69 E CA 0.964 57.260 56.400 -0.172 0.000 0.872 69 E CB -0.386 29.125 29.700 -0.315 0.000 0.792 69 E HN 0.453 nan 8.360 nan 0.000 0.542 70 F N -0.616 119.291 119.950 -0.072 0.000 2.298 70 F HA 0.143 4.670 4.527 0.000 0.000 0.282 70 F C 1.188 176.760 175.800 -0.380 0.000 1.045 70 F CA 0.296 58.131 58.000 -0.276 0.000 1.280 70 F CB -0.033 38.712 39.000 -0.425 0.000 1.114 70 F HN -0.080 nan 8.300 nan 0.000 0.546 71 Y N 0.190 120.644 120.300 0.256 0.000 2.485 71 Y HA 0.420 4.970 4.550 0.000 0.000 0.260 71 Y C 1.651 177.624 175.900 0.122 0.000 1.173 71 Y CA -0.066 58.128 58.100 0.156 0.000 1.252 71 Y CB -0.086 38.457 38.460 0.138 0.000 1.123 71 Y HN 0.229 nan 8.280 nan 0.000 0.524 72 G N 0.765 109.683 108.800 0.196 0.000 2.889 72 G HA2 -0.318 3.642 3.960 0.000 0.000 0.308 72 G HA3 -0.318 3.642 3.960 0.000 0.000 0.308 72 G C 0.262 175.261 174.900 0.166 0.000 1.248 72 G CA 0.295 45.472 45.100 0.129 0.000 0.982 72 G HN 0.241 nan 8.290 nan 0.000 0.571 73 K N 0.483 120.998 120.400 0.190 0.000 2.208 73 K HA 0.719 5.039 4.320 0.000 0.000 0.247 73 K C -0.980 175.819 176.600 0.332 0.000 0.953 73 K CA -0.286 56.160 56.287 0.265 0.000 0.837 73 K CB 1.917 34.572 32.500 0.258 0.000 1.131 73 K HN 0.427 nan 8.250 nan 0.000 0.431 74 S N 0.894 116.801 115.700 0.345 0.000 2.543 74 S HA 0.136 4.606 4.470 0.000 0.000 0.271 74 S C -1.414 173.127 174.600 -0.098 0.000 1.148 74 S CA -0.789 57.519 58.200 0.180 0.000 0.914 74 S CB 1.918 65.243 63.200 0.208 0.000 1.096 74 S HN 0.572 nan 8.310 nan 0.000 0.471 75 E N 2.461 122.401 120.200 -0.433 0.000 2.289 75 E HA 0.511 4.861 4.350 0.000 0.000 0.278 75 E C -0.554 175.648 176.600 -0.664 0.000 1.032 75 E CA -0.287 55.578 56.400 -0.892 0.000 0.854 75 E CB 0.459 29.566 29.700 -0.990 0.000 1.046 75 E HN 0.587 nan 8.360 nan 0.000 0.409 76 I N 0.130 120.286 120.570 -0.691 0.000 3.174 76 I HA 0.503 4.673 4.170 0.000 0.000 0.313 76 I C -1.438 174.350 176.117 -0.549 0.000 1.155 76 I CA -1.136 59.773 61.300 -0.652 0.000 0.977 76 I CB 1.491 39.120 38.000 -0.619 0.000 1.248 76 I HN 0.278 nan 8.210 nan 0.000 0.453 77 Y N 1.185 121.376 120.300 -0.183 0.000 2.409 77 Y HA 0.719 5.269 4.550 0.000 0.000 0.343 77 Y C -0.135 175.754 175.900 -0.019 0.000 0.973 77 Y CA -0.904 57.123 58.100 -0.122 0.000 1.064 77 Y CB 1.872 40.234 38.460 -0.164 0.000 1.207 77 Y HN 0.430 nan 8.280 nan 0.000 0.452 78 R N 0.856 121.467 120.500 0.185 0.000 2.888 78 R HA 0.382 4.722 4.340 0.000 0.000 0.266 78 R C -0.431 175.954 176.300 0.142 0.000 1.020 78 R CA -0.653 55.553 56.100 0.176 0.000 0.963 78 R CB 1.794 32.183 30.300 0.149 0.000 1.197 78 R HN 0.774 nan 8.270 nan 0.000 0.481 79 D N -0.172 120.318 120.400 0.150 0.000 4.356 79 D HA -0.290 4.350 4.640 0.000 0.000 0.223 79 D C 0.214 176.579 176.300 0.108 0.000 1.133 79 D CA 1.975 56.044 54.000 0.115 0.000 2.270 79 D CB -0.362 40.488 40.800 0.083 0.000 1.185 79 D HN 0.543 nan 8.370 nan 0.000 0.408 80 R N 0.182 120.732 120.500 0.083 0.000 2.710 80 R HA 0.618 4.958 4.340 0.000 0.000 0.270 80 R C -2.191 174.121 176.300 0.020 0.000 1.021 80 R CA -0.745 55.399 56.100 0.074 0.000 0.889 80 R CB 1.505 31.833 30.300 0.047 0.000 1.243 80 R HN 0.152 nan 8.270 nan 0.000 0.464 81 L N 1.660 122.913 121.223 0.050 0.000 2.406 81 L HA 0.570 4.910 4.340 0.000 0.000 0.272 81 L C -1.525 175.400 176.870 0.093 0.000 0.980 81 L CA 0.143 54.949 54.840 -0.057 0.000 0.831 81 L CB 2.448 44.407 42.059 -0.167 0.000 1.253 81 L HN 0.685 nan 8.230 nan 0.000 0.406 82 T N 5.939 120.487 114.554 -0.010 0.000 2.809 82 T HA 0.612 4.962 4.350 0.000 0.000 0.284 82 T C -1.254 173.462 174.700 0.026 0.000 0.992 82 T CA -0.197 61.918 62.100 0.025 0.000 0.957 82 T CB 1.100 69.958 68.868 -0.017 0.000 0.942 82 T HN 0.368 nan 8.240 nan 0.000 0.439 83 L N 6.844 128.125 121.223 0.096 0.000 2.353 83 L HA 0.492 4.832 4.340 0.000 0.000 0.270 83 L C -2.599 174.313 176.870 0.069 0.000 1.003 83 L CA -2.339 52.563 54.840 0.104 0.000 0.862 83 L CB 1.501 43.710 42.059 0.249 0.000 1.221 83 L HN 0.342 nan 8.230 nan 0.000 0.430 84 P HA 0.340 nan 4.420 nan 0.000 0.281 84 P C -1.126 176.202 177.300 0.047 0.000 1.252 84 P CA -0.234 62.886 63.100 0.034 0.000 0.778 84 P CB 1.368 33.080 31.700 0.021 0.000 0.895 85 V N 3.609 123.552 119.914 0.049 0.000 2.604 85 V HA 0.393 4.514 4.120 0.000 0.000 0.305 85 V C -0.008 176.118 176.094 0.052 0.000 1.043 85 V CA -0.393 61.938 62.300 0.053 0.000 0.888 85 V CB 2.249 34.107 31.823 0.058 0.000 0.995 85 V HN 0.428 nan 8.190 nan 0.000 0.429 86 T N 5.785 120.371 114.554 0.054 0.000 2.743 86 T HA 0.584 4.934 4.350 0.000 0.000 0.292 86 T C -0.121 174.620 174.700 0.068 0.000 0.972 86 T CA -0.056 62.085 62.100 0.069 0.000 0.967 86 T CB 0.491 69.397 68.868 0.063 0.000 0.926 86 T HN 0.406 nan 8.240 nan 0.000 0.459 87 I N 4.185 124.800 120.570 0.075 0.000 2.287 87 I HA 0.203 4.373 4.170 0.000 0.000 0.290 87 I C 1.057 177.193 176.117 0.032 0.000 1.069 87 I CA -0.676 60.640 61.300 0.026 0.000 1.237 87 I CB 0.625 38.608 38.000 -0.028 0.000 1.418 87 I HN 0.551 nan 8.210 nan 0.000 0.481 88 N N 3.545 122.282 118.700 0.061 0.000 2.135 88 N HA -0.075 4.665 4.740 0.000 0.000 0.186 88 N C 0.662 176.179 175.510 0.011 0.000 1.027 88 N CA 1.086 54.204 53.050 0.112 0.000 0.849 88 N CB 0.177 38.715 38.487 0.085 0.000 1.002 88 N HN 0.566 nan 8.380 nan 0.000 0.425 89 Q N -0.225 119.562 119.800 -0.022 0.000 2.379 89 Q HA 0.633 4.973 4.340 0.000 0.000 0.278 89 Q C -2.049 173.928 176.000 -0.039 0.000 1.068 89 Q CA -0.686 55.091 55.803 -0.042 0.000 0.816 89 Q CB 2.767 31.503 28.738 -0.003 0.000 1.387 89 Q HN 0.117 nan 8.270 nan 0.000 0.413 90 A N 2.141 124.935 122.820 -0.044 0.000 2.485 90 A HA 0.605 4.925 4.320 0.000 0.000 0.285 90 A C -0.869 176.710 177.584 -0.009 0.000 1.045 90 A CA -0.449 51.577 52.037 -0.019 0.000 0.792 90 A CB 1.198 20.176 19.000 -0.037 0.000 1.307 90 A HN 0.607 nan 8.150 nan 0.000 0.406 91 S N 0.859 116.572 115.700 0.021 0.000 2.624 91 S HA 0.588 5.059 4.470 0.000 0.000 0.263 91 S C 0.874 175.471 174.600 -0.005 0.000 1.287 91 S CA 0.083 58.286 58.200 0.004 0.000 0.990 91 S CB 0.963 64.163 63.200 0.001 0.000 0.950 91 S HN 1.726 nan 8.310 nan 0.000 0.561 92 A N 0.317 123.123 122.820 -0.023 0.000 2.491 92 A HA 0.503 4.823 4.320 0.000 0.000 0.261 92 A C 1.374 178.943 177.584 -0.026 0.000 1.101 92 A CA 0.192 52.216 52.037 -0.022 0.000 0.772 92 A CB -1.313 17.672 19.000 -0.027 0.000 1.043 92 A HN 1.784 nan 8.150 nan 0.000 0.501 93 G N 0.967 109.763 108.800 -0.008 0.000 2.157 93 G HA2 0.169 4.129 3.960 0.000 0.000 0.239 93 G HA3 0.169 4.129 3.960 0.000 0.000 0.239 93 G C 0.549 175.473 174.900 0.040 0.000 0.982 93 G CA 0.252 45.353 45.100 0.001 0.000 0.650 93 G HN 2.131 nan 8.290 nan 0.000 0.527 94 A N 0.201 123.051 122.820 0.049 0.000 2.445 94 A HA 0.725 5.045 4.320 0.000 0.000 0.242 94 A C 0.866 178.467 177.584 0.029 0.000 1.075 94 A CA 1.447 53.536 52.037 0.087 0.000 0.777 94 A CB 0.312 19.351 19.000 0.064 0.000 1.013 94 A HN 1.832 nan 8.150 nan 0.000 0.493 95 T N -0.776 113.786 114.554 0.013 0.000 2.883 95 T HA 0.621 4.971 4.350 0.000 0.000 0.296 95 T C -0.965 173.701 174.700 -0.057 0.000 1.117 95 T CA -0.689 61.389 62.100 -0.037 0.000 1.006 95 T CB 1.218 70.067 68.868 -0.032 0.000 1.191 95 T HN 0.646 nan 8.240 nan 0.000 0.508 96 L N 1.416 122.588 121.223 -0.084 0.000 2.349 96 L HA 0.589 4.929 4.340 0.000 0.000 0.278 96 L C -0.242 176.588 176.870 -0.067 0.000 0.996 96 L CA -0.136 54.664 54.840 -0.067 0.000 0.825 96 L CB 1.896 43.916 42.059 -0.065 0.000 1.243 96 L HN 0.946 nan 8.230 nan 0.000 0.412 97 T N 4.456 118.984 114.554 -0.044 0.000 2.727 97 T HA 0.457 4.807 4.350 0.000 0.000 0.298 97 T C -0.382 174.313 174.700 -0.008 0.000 0.942 97 T CA -0.218 61.858 62.100 -0.039 0.000 0.997 97 T CB 0.482 69.328 68.868 -0.037 0.000 0.917 97 T HN 0.282 nan 8.240 nan 0.000 0.487 98 V N 4.949 124.855 119.914 -0.014 0.000 2.347 98 V HA 0.439 4.559 4.120 0.000 0.000 0.280 98 V C 0.373 176.550 176.094 0.138 0.000 1.021 98 V CA -0.674 61.664 62.300 0.063 0.000 0.847 98 V CB 1.467 33.287 31.823 -0.004 0.000 0.990 98 V HN 0.864 nan 8.190 nan 0.000 0.444 99 T N 5.550 120.211 114.554 0.178 0.000 2.829 99 T HA 0.803 5.153 4.350 0.000 0.000 0.280 99 T C -0.962 173.883 174.700 0.241 0.000 0.999 99 T CA -0.369 61.805 62.100 0.122 0.000 0.983 99 T CB 1.318 70.186 68.868 0.001 0.000 0.968 99 T HN 0.694 nan 8.240 nan 0.000 0.446 100 Y N -0.187 120.096 120.300 -0.029 0.000 2.670 100 Y HA 0.769 5.320 4.550 0.000 0.000 0.334 100 Y C -1.022 174.809 175.900 -0.115 0.000 1.185 100 Y CA -1.439 56.601 58.100 -0.100 0.000 1.053 100 Y CB 1.543 39.897 38.460 -0.177 0.000 1.298 100 Y HN 0.630 nan 8.280 nan 0.000 0.459 101 Q N 0.831 120.585 119.800 -0.077 0.000 2.353 101 Q HA 0.712 5.052 4.340 0.000 0.000 0.275 101 Q C -1.555 174.404 176.000 -0.069 0.000 1.029 101 Q CA -0.589 55.155 55.803 -0.098 0.000 0.848 101 Q CB 2.668 31.377 28.738 -0.049 0.000 1.390 101 Q HN 1.293 nan 8.270 nan 0.000 0.401 102 G N 0.929 109.651 108.800 -0.130 0.000 2.733 102 G HA2 0.783 4.743 3.960 0.000 0.000 0.288 102 G HA3 0.783 4.743 3.960 0.000 0.000 0.288 102 G C -1.344 173.644 174.900 0.146 0.000 1.373 102 G CA -0.434 44.512 45.100 -0.256 0.000 0.895 102 G HN 0.532 nan 8.290 nan 0.000 0.479 103 S N -1.862 113.758 115.700 -0.133 0.000 2.685 103 S HA 0.842 5.312 4.470 0.000 0.000 0.282 103 S C -0.574 173.847 174.600 -0.299 0.000 1.159 103 S CA -0.119 58.002 58.200 -0.132 0.000 0.833 103 S CB 1.784 64.811 63.200 -0.290 0.000 1.151 103 S HN 1.428 nan 8.310 nan 0.000 0.485 104 A N 0.474 123.176 122.820 -0.198 0.000 2.350 104 A HA 0.605 4.925 4.320 0.000 0.000 0.324 104 A C 0.290 177.778 177.584 -0.160 0.000 1.118 104 A CA -0.534 51.306 52.037 -0.327 0.000 0.783 104 A CB 0.404 19.181 19.000 -0.372 0.000 1.236 104 A HN 0.745 nan 8.150 nan 0.000 0.457 105 D N 2.057 122.419 120.400 -0.063 0.000 2.158 105 D HA -0.169 4.471 4.640 0.000 0.000 0.197 105 D C 1.933 178.321 176.300 0.147 0.000 0.995 105 D CA 1.997 56.084 54.000 0.144 0.000 0.846 105 D CB -0.120 40.771 40.800 0.151 0.000 0.941 105 D HN 0.686 nan 8.370 nan 0.000 0.456 106 A N -0.054 122.851 122.820 0.142 0.000 2.248 106 A HA 0.288 4.608 4.320 0.000 0.000 0.210 106 A C 1.360 179.091 177.584 0.245 0.000 1.174 106 A CA 1.176 53.343 52.037 0.216 0.000 0.750 106 A CB -0.409 18.766 19.000 0.290 0.000 0.780 106 A HN 0.303 nan 8.150 nan 0.000 0.478 107 G N -1.872 107.024 108.800 0.160 0.000 2.742 107 G HA2 -0.063 3.897 3.960 0.000 0.000 0.257 107 G HA3 -0.063 3.897 3.960 0.000 0.000 0.257 107 G C -0.569 174.355 174.900 0.040 0.000 1.143 107 G CA -0.023 45.150 45.100 0.121 0.000 1.064 107 G HN 0.934 nan 8.290 nan 0.000 0.529 108 F N 1.072 120.791 119.950 -0.386 0.000 2.588 108 F HA 0.614 5.141 4.527 0.000 0.000 0.318 108 F C -0.007 175.528 175.800 -0.441 0.000 1.155 108 F CA -1.488 56.112 58.000 -0.668 0.000 0.967 108 F CB 1.405 39.397 39.000 -1.681 0.000 1.236 108 F HN 0.378 nan 8.300 nan 0.000 0.455 109 C N 5.743 124.566 119.300 -0.795 0.000 2.281 109 C HA 0.560 5.020 4.460 0.000 0.000 0.325 109 C C -0.551 174.012 174.990 -0.711 0.000 1.282 109 C CA -0.938 57.775 59.018 -0.508 0.000 1.640 109 C CB -0.586 26.988 27.740 -0.276 0.000 2.288 109 C HN 0.674 nan 8.230 nan 0.000 0.507 110 Y N 3.839 123.944 120.300 -0.324 0.000 2.301 110 Y HA 0.423 4.974 4.550 0.000 0.000 0.325 110 Y C -1.329 174.475 175.900 -0.160 0.000 1.203 110 Y CA -1.768 56.198 58.100 -0.224 0.000 1.255 110 Y CB 0.553 39.033 38.460 0.034 0.000 1.232 110 Y HN 0.522 nan 8.280 nan 0.000 0.501 111 P HA 0.214 nan 4.420 nan 0.000 0.277 111 P C -2.708 174.556 177.300 -0.060 0.000 1.271 111 P CA -1.787 61.280 63.100 -0.056 0.000 0.795 111 P CB 0.396 32.057 31.700 -0.066 0.000 1.101 112 P HA 0.184 nan 4.420 nan 0.000 0.269 112 P C -0.218 176.942 177.300 -0.235 0.000 1.209 112 P CA 0.574 63.568 63.100 -0.177 0.000 0.776 112 P CB 0.404 32.016 31.700 -0.146 0.000 0.876 113 E N 0.500 120.433 120.200 -0.443 0.000 2.288 113 E HA 0.448 4.798 4.350 0.000 0.000 0.268 113 E C -0.938 175.386 176.600 -0.460 0.000 0.885 113 E CA -0.568 55.535 56.400 -0.494 0.000 0.767 113 E CB 1.875 31.137 29.700 -0.731 0.000 1.220 113 E HN 0.270 nan 8.360 nan 0.000 0.427 114 T N 2.643 117.058 114.554 -0.232 0.000 2.881 114 T HA 0.362 4.712 4.350 0.000 0.000 0.291 114 T C -0.764 173.884 174.700 -0.087 0.000 0.990 114 T CA -0.745 61.281 62.100 -0.122 0.000 0.976 114 T CB 1.075 69.891 68.868 -0.086 0.000 0.970 114 T HN 0.084 nan 8.240 nan 0.000 0.438 115 K N 1.874 122.216 120.400 -0.096 0.000 2.207 115 K HA 0.676 4.996 4.320 0.000 0.000 0.255 115 K C -0.308 176.213 176.600 -0.132 0.000 0.941 115 K CA -0.550 55.645 56.287 -0.152 0.000 0.825 115 K CB 1.446 33.703 32.500 -0.405 0.000 1.119 115 K HN 0.422 nan 8.250 nan 0.000 0.430 116 T N 1.839 116.336 114.554 -0.095 0.000 2.756 116 T HA 0.341 4.691 4.350 0.000 0.000 0.290 116 T C -0.674 173.932 174.700 -0.156 0.000 0.985 116 T CA -0.638 61.403 62.100 -0.098 0.000 0.955 116 T CB 0.642 69.472 68.868 -0.063 0.000 0.930 116 T HN 0.125 nan 8.240 nan 0.000 0.451 117 V N 7.241 127.015 119.914 -0.232 0.000 2.383 117 V HA 0.313 4.433 4.120 0.000 0.000 0.275 117 V C -2.214 173.665 176.094 -0.358 0.000 1.036 117 V CA -2.274 59.730 62.300 -0.493 0.000 0.889 117 V CB 1.143 32.591 31.823 -0.626 0.000 0.985 117 V HN 0.655 nan 8.190 nan 0.000 0.459 118 P HA 0.286 nan 4.420 nan 0.000 0.276 118 P C -0.581 176.660 177.300 -0.098 0.000 1.264 118 P CA -0.033 62.992 63.100 -0.125 0.000 0.769 118 P CB 0.397 32.080 31.700 -0.029 0.000 0.840 119 L N 2.213 123.400 121.223 -0.060 0.000 2.357 119 L HA 0.327 4.667 4.340 0.000 0.000 0.273 119 L C 0.789 177.661 176.870 0.004 0.000 1.080 119 L CA -0.416 54.410 54.840 -0.023 0.000 0.803 119 L CB 0.896 42.938 42.059 -0.028 0.000 1.174 119 L HN 0.280 nan 8.230 nan 0.000 0.443 120 S N 0.987 116.697 115.700 0.017 0.000 2.565 120 S HA 0.104 4.574 4.470 0.000 0.000 0.274 120 S C -0.130 174.462 174.600 -0.014 0.000 1.309 120 S CA -0.618 57.588 58.200 0.010 0.000 1.043 120 S CB 1.130 64.342 63.200 0.020 0.000 0.939 120 S HN 0.575 nan 8.310 nan 0.000 0.504 121 E N 1.417 121.608 120.200 -0.015 0.000 2.481 121 E HA 0.138 4.488 4.350 0.000 0.000 0.263 121 E C -1.316 175.252 176.600 -0.053 0.000 0.992 121 E CA 0.136 56.520 56.400 -0.028 0.000 0.938 121 E CB 0.376 30.065 29.700 -0.019 0.000 0.933 121 E HN 0.299 nan 8.360 nan 0.000 0.453 122 V N 6.138 126.004 119.914 -0.080 0.000 2.610 122 V HA 0.157 4.277 4.120 0.000 0.000 0.298 122 V C -0.265 175.759 176.094 -0.116 0.000 1.067 122 V CA -0.836 61.373 62.300 -0.152 0.000 0.894 122 V CB 1.438 33.088 31.823 -0.288 0.000 1.015 122 V HN 0.660 nan 8.190 nan 0.000 0.432 123 V N 3.003 122.878 119.914 -0.065 0.000 3.003 123 V HA 0.781 4.901 4.120 0.000 0.000 0.305 123 V C 1.662 177.766 176.094 0.017 0.000 1.078 123 V CA 0.661 62.952 62.300 -0.015 0.000 1.083 123 V CB 1.024 32.853 31.823 0.010 0.000 1.039 123 V HN 1.209 nan 8.190 nan 0.000 0.481 124 A N 2.981 125.819 122.820 0.030 0.000 1.883 124 A HA -0.242 4.078 4.320 0.000 0.000 0.232 124 A C 1.142 178.791 177.584 0.109 0.000 1.671 124 A CA 2.839 54.908 52.037 0.054 0.000 0.748 124 A CB -1.303 17.721 19.000 0.040 0.000 0.850 124 A HN 1.038 nan 8.150 nan 0.000 0.488 125 N N 0.000 118.765 118.700 0.109 0.000 1.763 125 N HA 0.000 4.740 4.740 0.000 0.000 0.220 125 N CA 0.000 53.126 53.050 0.126 0.000 0.885 125 N CB 0.000 38.521 38.487 0.056 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667