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 1ohp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 N N 2.798 121.456 118.700 -0.071 0.000 2.470 2 N HA 0.486 5.262 4.740 0.060 0.000 0.268 2 N C -0.972 174.503 175.510 -0.059 0.000 1.136 2 N CA 0.665 53.672 53.050 -0.071 0.000 0.961 2 N CB 0.835 39.319 38.487 -0.005 0.000 1.067 2 N HN 0.810 nan 8.380 nan 0.000 0.468 3 T N 0.928 115.451 114.554 -0.053 0.000 2.926 3 T HA 0.425 4.811 4.350 0.060 0.000 0.289 3 T C -2.146 172.508 174.700 -0.077 0.000 1.054 3 T CA -1.646 60.426 62.100 -0.047 0.000 1.015 3 T CB 1.926 70.777 68.868 -0.027 0.000 1.167 3 T HN 0.167 nan 8.240 nan 0.000 0.526 4 P HA -0.012 nan 4.420 nan 0.000 0.216 4 P C 1.125 178.370 177.300 -0.092 0.000 1.153 4 P CA 1.005 64.052 63.100 -0.087 0.000 0.848 4 P CB 0.074 31.745 31.700 -0.048 0.000 0.787 5 E N -1.791 118.377 120.200 -0.053 0.000 2.077 5 E HA -0.225 4.161 4.350 0.060 0.000 0.193 5 E C 2.016 178.585 176.600 -0.051 0.000 0.989 5 E CA 1.249 57.623 56.400 -0.043 0.000 0.800 5 E CB -1.132 28.558 29.700 -0.017 0.000 0.746 5 E HN 0.433 nan 8.360 nan 0.000 0.452 6 H N 0.028 119.020 119.070 -0.130 0.000 2.321 6 H HA -0.004 4.590 4.556 0.063 0.000 0.300 6 H C 1.823 177.028 175.328 -0.205 0.000 1.087 6 H CA 1.903 57.866 56.048 -0.140 0.000 1.319 6 H CB -0.078 29.597 29.762 -0.144 0.000 1.379 6 H HN 0.084 nan 8.280 nan 0.000 0.501 7 M N -0.575 118.727 119.600 -0.495 0.000 2.159 7 M HA -0.153 4.363 4.480 0.060 0.000 0.263 7 M C 2.134 178.245 176.300 -0.315 0.000 1.063 7 M CA 1.964 56.833 55.300 -0.718 0.000 1.110 7 M CB -0.169 31.919 32.600 -0.854 0.000 1.374 7 M HN 0.305 nan 8.290 nan 0.000 0.411 8 T N 0.896 115.315 114.554 -0.225 0.000 2.777 8 T HA -0.063 4.323 4.350 0.060 0.000 0.266 8 T C 1.934 176.538 174.700 -0.161 0.000 1.040 8 T CA 1.494 63.500 62.100 -0.158 0.000 1.141 8 T CB -0.292 68.511 68.868 -0.109 0.000 0.868 8 T HN 0.499 nan 8.240 nan 0.000 0.444 9 A N 0.887 123.609 122.820 -0.165 0.000 1.933 9 A HA -0.027 4.329 4.320 0.060 0.000 0.218 9 A C 2.554 180.054 177.584 -0.139 0.000 1.175 9 A CA 1.157 53.115 52.037 -0.132 0.000 0.628 9 A CB -0.913 18.026 19.000 -0.101 0.000 0.814 9 A HN 0.360 nan 8.150 nan 0.000 0.444 10 V N -0.457 119.341 119.914 -0.194 0.000 2.427 10 V HA -0.199 3.957 4.120 0.060 0.000 0.248 10 V C 2.560 178.647 176.094 -0.012 0.000 1.051 10 V CA 1.837 64.087 62.300 -0.084 0.000 1.048 10 V CB -0.555 31.265 31.823 -0.006 0.000 0.666 10 V HN 0.375 nan 8.190 nan 0.000 0.456 11 V N -0.339 119.512 119.914 -0.105 0.000 2.343 11 V HA -0.330 3.826 4.120 0.060 0.000 0.247 11 V C 2.431 178.357 176.094 -0.280 0.000 1.051 11 V CA 2.064 64.152 62.300 -0.354 0.000 1.036 11 V CB -0.706 30.711 31.823 -0.676 0.000 0.654 11 V HN 0.592 nan 8.190 nan 0.000 0.451 12 Q N -0.449 119.233 119.800 -0.197 0.000 2.084 12 Q HA -0.190 4.185 4.340 0.060 0.000 0.202 12 Q C 2.485 178.435 176.000 -0.084 0.000 0.978 12 Q CA 1.586 57.304 55.803 -0.141 0.000 0.844 12 Q CB -0.221 28.453 28.738 -0.107 0.000 0.898 12 Q HN 0.568 nan 8.270 nan 0.000 0.426 13 R N -0.593 119.878 120.500 -0.049 0.000 2.092 13 R HA -0.168 4.208 4.340 0.060 0.000 0.231 13 R C 2.116 178.422 176.300 0.010 0.000 1.119 13 R CA 1.354 57.443 56.100 -0.019 0.000 0.970 13 R CB -0.332 29.963 30.300 -0.008 0.000 0.864 13 R HN 0.296 nan 8.270 nan 0.000 0.440 14 Y N 1.175 121.416 120.300 -0.098 0.000 2.114 14 Y HA -0.243 4.338 4.550 0.052 0.000 0.284 14 Y C 2.062 177.914 175.900 -0.081 0.000 1.143 14 Y CA 1.435 59.495 58.100 -0.066 0.000 1.135 14 Y CB -0.387 38.087 38.460 0.023 0.000 0.980 14 Y HN -0.242 nan 8.280 nan 0.000 0.499 15 V N 0.525 120.351 119.914 -0.145 0.000 2.343 15 V HA -0.320 3.836 4.120 0.060 0.000 0.247 15 V C 2.674 178.674 176.094 -0.157 0.000 1.051 15 V CA 1.816 63.987 62.300 -0.215 0.000 1.036 15 V CB -1.596 30.129 31.823 -0.164 0.000 0.654 15 V HN 0.579 nan 8.190 nan 0.000 0.451 16 A N -0.105 122.649 122.820 -0.109 0.000 1.930 16 A HA -0.065 4.291 4.320 0.060 0.000 0.217 16 A C 2.404 179.936 177.584 -0.087 0.000 1.175 16 A CA 1.920 53.910 52.037 -0.077 0.000 0.627 16 A CB -0.657 18.310 19.000 -0.055 0.000 0.815 16 A HN 0.559 nan 8.150 nan 0.000 0.443 17 A N -0.280 122.472 122.820 -0.114 0.000 1.930 17 A HA 0.017 4.373 4.320 0.060 0.000 0.217 17 A C 2.139 179.635 177.584 -0.147 0.000 1.175 17 A CA 1.345 53.312 52.037 -0.116 0.000 0.627 17 A CB -0.541 18.389 19.000 -0.117 0.000 0.815 17 A HN 0.461 nan 8.150 nan 0.000 0.443 18 L N -0.191 120.898 121.223 -0.224 0.000 2.046 18 L HA -0.194 4.182 4.340 0.060 0.000 0.208 18 L C 2.232 179.051 176.870 -0.086 0.000 1.077 18 L CA 1.152 55.883 54.840 -0.182 0.000 0.747 18 L CB -0.574 41.340 42.059 -0.242 0.000 0.896 18 L HN 0.400 nan 8.230 nan 0.000 0.432 19 N N 0.082 118.739 118.700 -0.072 0.000 2.309 19 N HA -0.106 4.670 4.740 0.060 0.000 0.182 19 N C 1.634 177.128 175.510 -0.027 0.000 1.018 19 N CA 1.411 54.443 53.050 -0.031 0.000 0.876 19 N CB 0.020 38.493 38.487 -0.023 0.000 0.972 19 N HN 0.304 nan 8.380 nan 0.000 0.434 20 A N -0.115 122.681 122.820 -0.040 0.000 2.238 20 A HA 0.375 4.731 4.320 0.060 0.000 0.210 20 A C 1.427 178.993 177.584 -0.030 0.000 1.179 20 A CA 0.735 52.754 52.037 -0.030 0.000 0.827 20 A CB -0.184 18.797 19.000 -0.032 0.000 0.856 20 A HN 0.263 nan 8.150 nan 0.000 0.488 21 G N 0.208 108.985 108.800 -0.039 0.000 2.198 21 G HA2 -0.271 3.725 3.960 0.060 0.000 0.260 21 G HA3 -0.271 3.725 3.960 0.060 0.000 0.260 21 G C -0.046 174.834 174.900 -0.033 0.000 1.025 21 G CA 0.448 45.528 45.100 -0.034 0.000 0.769 21 G HN 0.563 nan 8.290 nan 0.000 0.507 22 D N 0.146 120.520 120.400 -0.044 0.000 2.508 22 D HA 0.349 5.024 4.640 0.060 0.000 0.224 22 D C 1.672 177.947 176.300 -0.042 0.000 1.171 22 D CA -0.613 53.365 54.000 -0.036 0.000 1.006 22 D CB 0.153 40.931 40.800 -0.036 0.000 1.073 22 D HN 0.081 nan 8.370 nan 0.000 0.513 23 L N 3.119 124.328 121.223 -0.024 0.000 2.012 23 L HA -0.178 4.198 4.340 0.060 0.000 0.210 23 L C 1.486 178.353 176.870 -0.005 0.000 1.073 23 L CA 1.824 56.658 54.840 -0.010 0.000 0.748 23 L CB -0.283 41.785 42.059 0.014 0.000 0.891 23 L HN 0.296 nan 8.230 nan 0.000 0.431 24 D N -0.782 119.619 120.400 0.002 0.000 2.123 24 D HA -0.149 4.526 4.640 0.060 0.000 0.196 24 D C 2.105 178.412 176.300 0.012 0.000 0.992 24 D CA 1.425 55.433 54.000 0.012 0.000 0.833 24 D CB -0.600 40.206 40.800 0.010 0.000 0.954 24 D HN 0.491 nan 8.370 nan 0.000 0.455 25 G N 0.597 109.396 108.800 -0.003 0.000 2.418 25 G HA2 -0.192 3.803 3.960 0.060 0.000 0.217 25 G HA3 -0.192 3.803 3.960 0.060 0.000 0.217 25 G C 1.805 176.707 174.900 0.003 0.000 1.158 25 G CA 0.376 45.474 45.100 -0.003 0.000 0.771 25 G HN 0.265 nan 8.290 nan 0.000 0.545 26 I N 0.378 120.930 120.570 -0.030 0.000 2.163 26 I HA -0.151 4.054 4.170 0.060 0.000 0.240 26 I C 2.776 178.960 176.117 0.112 0.000 1.081 26 I CA 0.597 61.877 61.300 -0.033 0.000 1.353 26 I CB -0.410 37.410 38.000 -0.299 0.000 1.054 26 I HN 0.006 nan 8.210 nan 0.000 0.407 27 V N 1.315 121.282 119.914 0.090 0.000 2.469 27 V HA -0.312 3.844 4.120 0.060 0.000 0.251 27 V C 2.669 178.879 176.094 0.193 0.000 1.064 27 V CA 1.894 64.302 62.300 0.179 0.000 1.066 27 V CB -1.155 30.723 31.823 0.091 0.000 0.667 27 V HN 0.528 nan 8.190 nan 0.000 0.461 28 A N -0.376 122.507 122.820 0.104 0.000 2.125 28 A HA -0.092 4.264 4.320 0.060 0.000 0.219 28 A C 2.091 179.707 177.584 0.052 0.000 1.156 28 A CA 1.407 53.486 52.037 0.071 0.000 0.671 28 A CB -0.478 18.548 19.000 0.043 0.000 0.794 28 A HN 0.575 nan 8.150 nan 0.000 0.459 29 L N -2.080 119.158 121.223 0.024 0.000 2.492 29 L HA 0.161 4.537 4.340 0.060 0.000 0.223 29 L C 0.103 176.784 176.870 -0.315 0.000 1.132 29 L CA -0.198 54.554 54.840 -0.146 0.000 0.850 29 L CB -0.169 41.731 42.059 -0.265 0.000 0.966 29 L HN 0.267 nan 8.230 nan 0.000 0.454 30 F N 0.087 119.975 119.950 -0.103 0.000 2.399 30 F HA 0.537 5.098 4.527 0.057 0.000 0.328 30 F C 0.875 176.629 175.800 -0.077 0.000 1.084 30 F CA -0.903 57.018 58.000 -0.131 0.000 1.053 30 F CB 0.796 39.734 39.000 -0.103 0.000 1.209 30 F HN -0.212 nan 8.300 nan 0.000 0.502 31 A N 1.147 124.037 122.820 0.117 0.000 2.313 31 A HA 0.216 4.571 4.320 0.060 0.000 0.261 31 A C 0.846 178.475 177.584 0.075 0.000 1.090 31 A CA -0.471 51.605 52.037 0.064 0.000 0.807 31 A CB 0.161 19.178 19.000 0.028 0.000 1.055 31 A HN 0.799 nan 8.150 nan 0.000 0.492 32 D N 0.081 120.508 120.400 0.045 0.000 2.178 32 D HA -0.109 4.567 4.640 0.060 0.000 0.201 32 D C 0.641 176.952 176.300 0.017 0.000 0.980 32 D CA 1.892 55.910 54.000 0.031 0.000 0.842 32 D CB 0.029 40.842 40.800 0.021 0.000 0.948 32 D HN 0.696 nan 8.370 nan 0.000 0.472 33 D N -0.496 119.913 120.400 0.016 0.000 2.463 33 D HA 0.228 4.904 4.640 0.060 0.000 0.224 33 D C 0.312 176.613 176.300 0.001 0.000 1.174 33 D CA -0.368 53.633 54.000 0.003 0.000 0.829 33 D CB -0.466 40.336 40.800 0.002 0.000 0.993 33 D HN -0.016 nan 8.370 nan 0.000 0.497 34 A N 0.658 123.488 122.820 0.017 0.000 2.386 34 A HA 0.542 4.897 4.320 0.060 0.000 0.246 34 A C 0.687 178.250 177.584 -0.034 0.000 1.089 34 A CA 0.067 52.122 52.037 0.030 0.000 0.790 34 A CB 0.161 19.266 19.000 0.175 0.000 1.042 34 A HN 0.389 nan 8.150 nan 0.000 0.497 35 T N -2.288 112.242 114.554 -0.039 0.000 2.906 35 T HA 0.639 5.025 4.350 0.060 0.000 0.295 35 T C -0.937 173.693 174.700 -0.116 0.000 1.061 35 T CA -0.699 61.348 62.100 -0.089 0.000 1.000 35 T CB 1.410 70.242 68.868 -0.061 0.000 1.103 35 T HN 0.764 nan 8.240 nan 0.000 0.486 36 V N 1.703 121.498 119.914 -0.198 0.000 2.525 36 V HA 0.543 4.698 4.120 0.060 0.000 0.299 36 V C -0.497 175.426 176.094 -0.284 0.000 1.034 36 V CA -0.682 61.459 62.300 -0.266 0.000 0.863 36 V CB 1.531 33.055 31.823 -0.498 0.000 0.999 36 V HN 1.071 nan 8.190 nan 0.000 0.423 37 E N 4.398 124.489 120.200 -0.182 0.000 2.149 37 E HA 0.461 4.847 4.350 0.060 0.000 0.255 37 E C -0.851 175.679 176.600 -0.116 0.000 0.888 37 E CA -0.402 55.911 56.400 -0.145 0.000 0.742 37 E CB 0.933 30.595 29.700 -0.063 0.000 1.164 37 E HN 0.729 nan 8.360 nan 0.000 0.422 38 N N 5.293 123.886 118.700 -0.178 0.000 2.549 38 N HA 0.348 5.124 4.740 0.060 0.000 0.281 38 N C -2.731 172.804 175.510 0.042 0.000 1.084 38 N CA -1.404 51.640 53.050 -0.010 0.000 0.862 38 N CB 1.522 39.973 38.487 -0.061 0.000 1.333 38 N HN 0.257 nan 8.380 nan 0.000 0.523 39 P HA 0.225 nan 4.420 nan 0.000 0.281 39 P C -0.466 176.749 177.300 -0.142 0.000 1.281 39 P CA -0.502 62.499 63.100 -0.165 0.000 0.811 39 P CB 0.991 32.234 31.700 -0.761 0.000 1.154 40 V N 0.270 120.104 119.914 -0.133 0.000 2.720 40 V HA 0.231 4.387 4.120 0.060 0.000 0.307 40 V C 1.769 177.798 176.094 -0.109 0.000 1.071 40 V CA 2.233 64.483 62.300 -0.084 0.000 1.199 40 V CB -0.480 31.308 31.823 -0.059 0.000 0.900 40 V HN 1.127 nan 8.190 nan 0.000 0.494 41 G N 3.559 112.313 108.800 -0.076 0.000 2.232 41 G HA2 -0.215 3.781 3.960 0.060 0.000 0.226 41 G HA3 -0.215 3.781 3.960 0.060 0.000 0.226 41 G C 0.315 175.175 174.900 -0.067 0.000 0.996 41 G CA 0.230 45.287 45.100 -0.071 0.000 0.626 41 G HN 1.270 nan 8.290 nan 0.000 0.509 42 S N 0.830 116.486 115.700 -0.074 0.000 2.713 42 S HA 0.614 5.120 4.470 0.060 0.000 0.283 42 S C 0.279 174.842 174.600 -0.061 0.000 1.161 42 S CA 0.146 58.308 58.200 -0.064 0.000 0.999 42 S CB 1.582 64.743 63.200 -0.064 0.000 1.039 42 S HN 0.815 nan 8.310 nan 0.000 0.548 43 E N 0.358 120.526 120.200 -0.054 0.000 2.415 43 E HA 0.238 4.624 4.350 0.060 0.000 0.260 43 E C -2.675 173.879 176.600 -0.077 0.000 1.016 43 E CA -1.745 54.623 56.400 -0.054 0.000 0.924 43 E CB -1.082 28.593 29.700 -0.043 0.000 0.961 43 E HN 0.331 nan 8.360 nan 0.000 0.459 44 P HA 0.153 nan 4.420 nan 0.000 0.271 44 P C -0.563 176.668 177.300 -0.115 0.000 1.216 44 P CA -0.245 62.790 63.100 -0.107 0.000 0.771 44 P CB 0.457 32.109 31.700 -0.080 0.000 0.864 45 R N 1.336 121.734 120.500 -0.169 0.000 2.340 45 R HA 0.532 4.908 4.340 0.060 0.000 0.300 45 R C 0.247 176.469 176.300 -0.131 0.000 1.069 45 R CA 0.038 56.048 56.100 -0.149 0.000 0.984 45 R CB 0.535 30.713 30.300 -0.203 0.000 1.003 45 R HN 0.326 nan 8.270 nan 0.000 0.459 46 S N 1.700 117.346 115.700 -0.090 0.000 2.502 46 S HA 0.761 5.267 4.470 0.060 0.000 0.304 46 S C -0.575 173.988 174.600 -0.061 0.000 1.097 46 S CA 0.249 58.405 58.200 -0.074 0.000 1.045 46 S CB 1.064 64.233 63.200 -0.051 0.000 1.019 46 S HN 0.955 nan 8.310 nan 0.000 0.481 47 G N 3.276 112.040 108.800 -0.061 0.000 2.675 47 G HA2 -0.155 3.840 3.960 0.060 0.000 0.686 47 G HA3 -0.155 3.840 3.960 0.060 0.000 0.686 47 G C 0.432 175.302 174.900 -0.050 0.000 1.215 47 G CA -0.198 44.877 45.100 -0.042 0.000 0.777 47 G HN 0.843 nan 8.290 nan 0.000 0.638 48 T N 1.202 115.740 114.554 -0.026 0.000 2.624 48 T HA -0.096 4.290 4.350 0.060 0.000 0.268 48 T C 2.951 177.644 174.700 -0.011 0.000 1.041 48 T CA 3.416 65.507 62.100 -0.016 0.000 1.159 48 T CB -0.586 68.287 68.868 0.008 0.000 0.863 48 T HN 1.778 nan 8.240 nan 0.000 0.434 49 A N 1.545 124.361 122.820 -0.006 0.000 1.865 49 A HA 0.053 4.408 4.320 0.060 0.000 0.217 49 A C 2.688 180.272 177.584 0.001 0.000 1.191 49 A CA 2.200 54.237 52.037 0.000 0.000 0.623 49 A CB -1.263 17.736 19.000 -0.002 0.000 0.826 49 A HN 0.556 nan 8.150 nan 0.000 0.444 50 A N -0.404 122.408 122.820 -0.014 0.000 1.930 50 A HA -0.039 4.316 4.320 0.060 0.000 0.217 50 A C 2.138 179.720 177.584 -0.004 0.000 1.175 50 A CA 1.473 53.501 52.037 -0.015 0.000 0.627 50 A CB -0.578 18.398 19.000 -0.039 0.000 0.815 50 A HN 0.508 nan 8.150 nan 0.000 0.443 51 I N -1.096 119.450 120.570 -0.041 0.000 2.252 51 I HA -0.235 3.970 4.170 0.060 0.000 0.245 51 I C 2.724 178.922 176.117 0.136 0.000 1.102 51 I CA 1.565 62.842 61.300 -0.039 0.000 1.385 51 I CB -0.306 37.555 38.000 -0.231 0.000 1.064 51 I HN 0.374 nan 8.210 nan 0.000 0.414 52 R N 0.967 121.523 120.500 0.093 0.000 2.081 52 R HA -0.249 4.126 4.340 0.060 0.000 0.235 52 R C 2.241 178.602 176.300 0.103 0.000 1.131 52 R CA 1.918 58.093 56.100 0.124 0.000 0.960 52 R CB -0.118 30.220 30.300 0.064 0.000 0.856 52 R HN 0.204 nan 8.270 nan 0.000 0.436 53 E N 0.128 120.365 120.200 0.062 0.000 2.077 53 E HA -0.219 4.166 4.350 0.060 0.000 0.193 53 E C 1.609 178.220 176.600 0.018 0.000 0.989 53 E CA 1.512 57.931 56.400 0.032 0.000 0.800 53 E CB -0.490 29.225 29.700 0.025 0.000 0.746 53 E HN 0.386 nan 8.360 nan 0.000 0.452 54 F N -0.154 119.732 119.950 -0.107 0.000 2.095 54 F HA -0.212 4.348 4.527 0.055 0.000 0.298 54 F C 1.752 177.409 175.800 -0.239 0.000 1.104 54 F CA 1.736 59.611 58.000 -0.208 0.000 1.232 54 F CB -0.688 38.108 39.000 -0.340 0.000 0.987 54 F HN 0.105 nan 8.300 nan 0.000 0.475 55 Y N 0.001 120.170 120.300 -0.219 0.000 2.314 55 Y HA -0.036 4.546 4.550 0.055 0.000 0.293 55 Y C 2.588 178.346 175.900 -0.237 0.000 1.129 55 Y CA 0.966 58.890 58.100 -0.293 0.000 1.201 55 Y CB -0.875 37.560 38.460 -0.042 0.000 0.999 55 Y HN 0.187 nan 8.280 nan 0.000 0.541 56 A N 0.581 123.384 122.820 -0.030 0.000 1.877 56 A HA -0.205 4.151 4.320 0.060 0.000 0.216 56 A C 2.004 179.517 177.584 -0.119 0.000 1.186 56 A CA 1.949 53.957 52.037 -0.048 0.000 0.620 56 A CB -0.609 18.377 19.000 -0.024 0.000 0.822 56 A HN 0.408 nan 8.150 nan 0.000 0.443 57 N N 0.228 118.824 118.700 -0.173 0.000 2.244 57 N HA -0.062 4.713 4.740 0.060 0.000 0.183 57 N C 1.756 177.104 175.510 -0.271 0.000 1.016 57 N CA 1.443 54.376 53.050 -0.194 0.000 0.866 57 N CB -0.376 38.011 38.487 -0.166 0.000 0.980 57 N HN 0.404 nan 8.380 nan 0.000 0.430 58 S N 0.479 115.929 115.700 -0.416 0.000 2.481 58 S HA 0.141 4.647 4.470 0.060 0.000 0.231 58 S C 1.611 176.056 174.600 -0.259 0.000 0.996 58 S CA 0.436 58.376 58.200 -0.432 0.000 0.942 58 S CB 0.170 62.923 63.200 -0.745 0.000 0.768 58 S HN 0.268 nan 8.310 nan 0.000 0.520 59 L N 0.155 121.268 121.223 -0.183 0.000 2.808 59 L HA 0.318 4.693 4.340 0.060 0.000 0.246 59 L C 1.748 178.553 176.870 -0.108 0.000 1.153 59 L CA -0.081 54.690 54.840 -0.115 0.000 0.956 59 L CB 0.058 42.083 42.059 -0.056 0.000 1.270 59 L HN 0.022 nan 8.230 nan 0.000 0.528 60 K N 1.454 121.773 120.400 -0.134 0.000 2.074 60 K HA -0.132 4.224 4.320 0.060 0.000 0.209 60 K C 0.594 177.128 176.600 -0.111 0.000 1.048 60 K CA 1.376 57.595 56.287 -0.114 0.000 0.926 60 K CB -0.105 32.316 32.500 -0.132 0.000 0.713 60 K HN 0.090 nan 8.250 nan 0.000 0.444 61 L N 2.645 123.774 121.223 -0.157 0.000 2.257 61 L HA 0.344 4.720 4.340 0.060 0.000 0.290 61 L C -2.391 174.427 176.870 -0.087 0.000 1.044 61 L CA -2.506 52.253 54.840 -0.135 0.000 0.810 61 L CB 0.878 42.791 42.059 -0.244 0.000 1.193 61 L HN 0.050 nan 8.230 nan 0.000 0.425 62 P HA -0.015 nan 4.420 nan 0.000 0.261 62 P C -1.170 176.160 177.300 0.050 0.000 1.173 62 P CA 0.380 63.486 63.100 0.010 0.000 0.760 62 P CB 0.408 32.124 31.700 0.028 0.000 0.783 63 L N 2.272 123.524 121.223 0.049 0.000 2.346 63 L HA 0.621 4.996 4.340 0.060 0.000 0.276 63 L C 0.460 177.385 176.870 0.091 0.000 1.006 63 L CA -1.147 53.756 54.840 0.105 0.000 0.817 63 L CB 2.037 44.151 42.059 0.092 0.000 1.272 63 L HN 0.327 nan 8.230 nan 0.000 0.421 64 A N 3.558 126.446 122.820 0.114 0.000 2.260 64 A HA 0.672 5.028 4.320 0.060 0.000 0.312 64 A C -0.528 177.122 177.584 0.109 0.000 1.321 64 A CA -0.403 51.685 52.037 0.084 0.000 0.928 64 A CB 0.558 19.599 19.000 0.069 0.000 1.158 64 A HN 0.407 nan 8.150 nan 0.000 0.542 65 V N 3.507 123.481 119.914 0.100 0.000 2.448 65 V HA 0.541 4.696 4.120 0.060 0.000 0.295 65 V C -0.413 175.759 176.094 0.130 0.000 1.025 65 V CA -0.528 61.864 62.300 0.153 0.000 0.859 65 V CB 1.498 33.390 31.823 0.115 0.000 0.988 65 V HN 0.885 nan 8.190 nan 0.000 0.431 66 E N 3.823 124.140 120.200 0.195 0.000 2.290 66 E HA 0.460 4.846 4.350 0.060 0.000 0.274 66 E C -1.110 175.620 176.600 0.218 0.000 0.889 66 E CA -0.660 55.829 56.400 0.148 0.000 0.760 66 E CB 2.863 32.623 29.700 0.100 0.000 1.206 66 E HN 0.520 nan 8.360 nan 0.000 0.419 67 L N 2.072 123.388 121.223 0.153 0.000 2.410 67 L HA 0.102 4.477 4.340 0.060 0.000 0.273 67 L C 1.593 178.553 176.870 0.150 0.000 1.152 67 L CA 0.328 55.279 54.840 0.186 0.000 0.855 67 L CB 0.323 42.427 42.059 0.074 0.000 1.129 67 L HN 0.665 nan 8.230 nan 0.000 0.463 68 T N -0.946 113.712 114.554 0.175 0.000 3.040 68 T HA 0.216 4.602 4.350 0.060 0.000 0.250 68 T C 0.554 175.305 174.700 0.086 0.000 1.058 68 T CA -0.027 62.138 62.100 0.108 0.000 0.988 68 T CB 0.404 69.326 68.868 0.090 0.000 0.993 68 T HN 0.617 nan 8.240 nan 0.000 0.519 69 Q N 0.605 120.467 119.800 0.104 0.000 2.648 69 Q HA 0.322 4.698 4.340 0.060 0.000 0.300 69 Q C -1.248 174.800 176.000 0.079 0.000 0.954 69 Q CA -1.154 54.697 55.803 0.079 0.000 0.757 69 Q CB 1.881 30.667 28.738 0.081 0.000 1.482 69 Q HN 0.572 nan 8.270 nan 0.000 0.437 70 E N 0.212 120.446 120.200 0.057 0.000 2.418 70 E HA 0.202 4.588 4.350 0.060 0.000 0.261 70 E C -0.579 176.058 176.600 0.062 0.000 1.070 70 E CA -0.307 56.119 56.400 0.043 0.000 0.931 70 E CB 0.578 30.296 29.700 0.030 0.000 0.954 70 E HN 0.158 nan 8.360 nan 0.000 0.439 71 V N 2.473 122.408 119.914 0.036 0.000 2.686 71 V HA 0.149 4.305 4.120 0.060 0.000 0.295 71 V C 0.251 176.376 176.094 0.053 0.000 1.055 71 V CA -0.290 62.039 62.300 0.049 0.000 1.050 71 V CB 0.814 32.616 31.823 -0.035 0.000 0.984 71 V HN 0.588 nan 8.190 nan 0.000 0.482 72 R N 2.962 123.515 120.500 0.089 0.000 2.294 72 R HA 0.761 5.136 4.340 0.060 0.000 0.319 72 R C -0.413 175.932 176.300 0.076 0.000 0.984 72 R CA -0.016 56.129 56.100 0.075 0.000 0.861 72 R CB 1.605 31.957 30.300 0.088 0.000 1.104 72 R HN 0.921 nan 8.270 nan 0.000 0.451 73 A N 1.837 124.682 122.820 0.042 0.000 2.427 73 A HA 0.769 5.125 4.320 0.060 0.000 0.298 73 A C -1.483 176.111 177.584 0.017 0.000 1.036 73 A CA -0.767 51.285 52.037 0.024 0.000 0.701 73 A CB 1.795 20.774 19.000 -0.035 0.000 1.250 73 A HN 0.496 nan 8.150 nan 0.000 0.412 74 V N 1.460 121.393 119.914 0.031 0.000 3.108 74 V HA 0.604 4.760 4.120 0.060 0.000 0.287 74 V C 0.200 176.318 176.094 0.040 0.000 1.436 74 V CA 0.457 62.774 62.300 0.027 0.000 1.001 74 V CB 1.645 33.491 31.823 0.038 0.000 1.141 74 V HN 2.840 nan 8.190 nan 0.000 0.443 75 A N 5.356 128.192 122.820 0.026 0.000 1.999 75 A HA -0.153 4.203 4.320 0.060 0.000 0.261 75 A C 0.989 178.609 177.584 0.060 0.000 1.316 75 A CA 1.450 53.509 52.037 0.037 0.000 0.752 75 A CB -1.727 17.300 19.000 0.045 0.000 1.166 75 A HN 2.024 nan 8.150 nan 0.000 0.311 76 N N -1.361 117.362 118.700 0.038 0.000 2.778 76 N HA -0.178 4.598 4.740 0.060 0.000 0.249 76 N C -0.083 175.554 175.510 0.212 0.000 1.069 76 N CA 2.055 55.160 53.050 0.092 0.000 0.831 76 N CB -0.929 37.627 38.487 0.116 0.000 1.142 76 N HN 1.017 nan 8.380 nan 0.000 0.573 77 E N -0.641 119.667 120.200 0.180 0.000 2.367 77 E HA 0.819 5.205 4.350 0.060 0.000 0.273 77 E C -0.819 175.929 176.600 0.246 0.000 0.903 77 E CA -0.719 55.845 56.400 0.273 0.000 0.764 77 E CB 2.354 32.231 29.700 0.296 0.000 1.252 77 E HN 0.227 nan 8.360 nan 0.000 0.446 78 A N 0.891 123.905 122.820 0.323 0.000 2.539 78 A HA 0.893 5.248 4.320 0.060 0.000 0.296 78 A C -1.645 176.115 177.584 0.294 0.000 1.073 78 A CA -0.394 51.804 52.037 0.270 0.000 0.700 78 A CB 1.884 21.044 19.000 0.265 0.000 1.296 78 A HN 0.577 nan 8.150 nan 0.000 0.405 79 A N 0.612 123.587 122.820 0.258 0.000 2.515 79 A HA 0.946 5.301 4.320 0.060 0.000 0.298 79 A C -1.071 176.663 177.584 0.250 0.000 1.059 79 A CA -0.491 51.663 52.037 0.195 0.000 0.698 79 A CB 0.882 19.983 19.000 0.168 0.000 1.289 79 A HN 1.988 nan 8.150 nan 0.000 0.404 80 F N -0.727 119.241 119.950 0.030 0.000 2.641 80 F HA 0.847 5.412 4.527 0.063 0.000 0.308 80 F C -0.193 175.747 175.800 0.233 0.000 1.105 80 F CA -1.076 56.964 58.000 0.065 0.000 0.964 80 F CB 1.295 40.268 39.000 -0.044 0.000 1.294 80 F HN 0.830 nan 8.300 nan 0.000 0.442 81 A N 2.964 126.002 122.820 0.362 0.000 2.305 81 A HA 0.927 5.283 4.320 0.060 0.000 0.322 81 A C -1.128 176.747 177.584 0.485 0.000 1.187 81 A CA -0.534 51.683 52.037 0.299 0.000 0.825 81 A CB 0.430 19.521 19.000 0.151 0.000 1.164 81 A HN 1.270 nan 8.150 nan 0.000 0.498 82 F N 0.978 121.008 119.950 0.132 0.000 2.877 82 F HA 0.804 5.350 4.527 0.032 0.000 0.319 82 F C -1.120 174.738 175.800 0.096 0.000 1.174 82 F CA -1.370 56.718 58.000 0.147 0.000 0.903 82 F CB 1.183 40.336 39.000 0.254 0.000 1.357 82 F HN 0.551 nan 8.300 nan 0.000 0.472 83 I N 0.556 121.203 120.570 0.129 0.000 2.828 83 I HA 0.829 5.035 4.170 0.060 0.000 0.302 83 I C -1.664 174.533 176.117 0.133 0.000 1.101 83 I CA -1.389 59.897 61.300 -0.024 0.000 1.031 83 I CB 1.449 39.451 38.000 0.004 0.000 1.231 83 I HN 0.562 nan 8.210 nan 0.000 0.427 84 V N 3.119 123.068 119.914 0.057 0.000 2.443 84 V HA 0.545 4.701 4.120 0.060 0.000 0.293 84 V C 0.009 176.167 176.094 0.107 0.000 1.021 84 V CA -0.204 62.191 62.300 0.158 0.000 0.848 84 V CB 1.569 33.509 31.823 0.195 0.000 0.998 84 V HN 0.904 nan 8.190 nan 0.000 0.424 85 S N 5.311 121.078 115.700 0.112 0.000 2.503 85 S HA 0.957 5.463 4.470 0.060 0.000 0.301 85 S C -0.780 173.899 174.600 0.130 0.000 1.087 85 S CA -0.539 57.659 58.200 -0.004 0.000 1.042 85 S CB 1.594 64.785 63.200 -0.015 0.000 1.043 85 S HN 0.723 nan 8.310 nan 0.000 0.489 86 F N -0.461 119.505 119.950 0.027 0.000 2.741 86 F HA 0.791 5.351 4.527 0.056 0.000 0.313 86 F C -1.054 174.777 175.800 0.051 0.000 1.153 86 F CA -1.013 57.007 58.000 0.033 0.000 0.931 86 F CB 1.251 40.264 39.000 0.021 0.000 1.335 86 F HN 0.544 nan 8.300 nan 0.000 0.460 87 E N 0.803 121.198 120.200 0.325 0.000 2.314 87 E HA 0.521 4.906 4.350 0.060 0.000 0.272 87 E C -2.536 174.277 176.600 0.356 0.000 0.884 87 E CA -0.847 55.694 56.400 0.236 0.000 0.753 87 E CB 2.768 32.536 29.700 0.113 0.000 1.213 87 E HN 0.740 nan 8.360 nan 0.000 0.432 88 Y N 3.694 124.085 120.300 0.153 0.000 2.362 88 Y HA 0.195 4.780 4.550 0.059 0.000 0.326 88 Y C -0.841 175.102 175.900 0.072 0.000 1.083 88 Y CA -0.692 57.475 58.100 0.112 0.000 1.073 88 Y CB 1.307 39.845 38.460 0.131 0.000 1.211 88 Y HN 0.637 nan 8.280 nan 0.000 0.433 89 Q N 4.494 124.070 119.800 -0.373 0.000 2.451 89 Q HA -0.210 4.165 4.340 0.060 0.000 0.305 89 Q C 1.108 177.024 176.000 -0.140 0.000 1.345 89 Q CA 1.689 57.286 55.803 -0.343 0.000 0.854 89 Q CB -1.531 26.882 28.738 -0.541 0.000 1.162 89 Q HN 1.584 nan 8.270 nan 0.000 0.440 90 G N -0.396 108.368 108.800 -0.060 0.000 2.184 90 G HA2 -0.348 3.648 3.960 0.060 0.000 0.264 90 G HA3 -0.348 3.648 3.960 0.060 0.000 0.264 90 G C 0.110 175.006 174.900 -0.006 0.000 0.975 90 G CA 0.454 45.539 45.100 -0.026 0.000 0.642 90 G HN 0.294 nan 8.290 nan 0.000 0.536 91 R N 1.155 121.663 120.500 0.013 0.000 2.207 91 R HA 0.459 4.835 4.340 0.060 0.000 0.334 91 R C -0.049 176.269 176.300 0.030 0.000 1.013 91 R CA -0.315 55.803 56.100 0.030 0.000 0.858 91 R CB 0.369 30.705 30.300 0.060 0.000 1.094 91 R HN 0.372 nan 8.270 nan 0.000 0.457 92 K N 2.239 122.627 120.400 -0.021 0.000 2.172 92 K HA 0.342 4.698 4.320 0.060 0.000 0.276 92 K C -0.503 175.992 176.600 -0.176 0.000 1.013 92 K CA -0.317 55.919 56.287 -0.085 0.000 0.913 92 K CB 1.616 34.077 32.500 -0.066 0.000 1.055 92 K HN 0.432 nan 8.250 nan 0.000 0.461 93 T N 1.102 115.410 114.554 -0.410 0.000 2.893 93 T HA 0.378 4.764 4.350 0.060 0.000 0.293 93 T C -1.066 173.301 174.700 -0.554 0.000 1.027 93 T CA -0.706 61.078 62.100 -0.527 0.000 0.988 93 T CB 1.696 70.063 68.868 -0.835 0.000 1.043 93 T HN 0.173 nan 8.240 nan 0.000 0.461 94 V N 3.097 122.855 119.914 -0.260 0.000 2.483 94 V HA 0.508 4.664 4.120 0.060 0.000 0.297 94 V C -0.441 175.636 176.094 -0.028 0.000 1.027 94 V CA -0.753 61.462 62.300 -0.143 0.000 0.855 94 V CB 1.811 33.593 31.823 -0.068 0.000 0.995 94 V HN 0.745 nan 8.190 nan 0.000 0.424 95 V N 3.583 123.462 119.914 -0.058 0.000 2.483 95 V HA 0.786 4.942 4.120 0.060 0.000 0.295 95 V C 0.432 176.446 176.094 -0.133 0.000 1.035 95 V CA -0.435 61.822 62.300 -0.072 0.000 0.896 95 V CB 1.816 33.548 31.823 -0.151 0.000 0.986 95 V HN 0.969 nan 8.190 nan 0.000 0.447 96 A N 6.975 129.738 122.820 -0.095 0.000 2.664 96 A HA 0.834 5.189 4.320 0.060 0.000 0.338 96 A C -2.708 174.737 177.584 -0.231 0.000 1.280 96 A CA -1.378 50.557 52.037 -0.170 0.000 0.809 96 A CB 0.383 19.378 19.000 -0.009 0.000 1.114 96 A HN 0.636 nan 8.150 nan 0.000 0.479 97 P HA 0.685 nan 4.420 nan 0.000 0.289 97 P C -0.638 176.492 177.300 -0.284 0.000 1.300 97 P CA -0.700 62.208 63.100 -0.321 0.000 0.828 97 P CB 1.149 32.625 31.700 -0.373 0.000 1.235 98 I N 0.559 121.117 120.570 -0.020 0.000 2.447 98 I HA 0.304 4.510 4.170 0.060 0.000 0.287 98 I C -0.720 175.420 176.117 0.039 0.000 1.023 98 I CA -0.520 60.791 61.300 0.019 0.000 1.083 98 I CB 1.728 39.740 38.000 0.020 0.000 1.245 98 I HN 0.115 nan 8.210 nan 0.000 0.434 99 D N 3.564 123.863 120.400 -0.168 0.000 2.181 99 D HA 0.356 5.032 4.640 0.060 0.000 0.248 99 D C -0.877 175.255 176.300 -0.281 0.000 1.020 99 D CA 0.005 53.827 54.000 -0.297 0.000 0.891 99 D CB 1.278 41.579 40.800 -0.832 0.000 1.187 99 D HN 0.387 nan 8.370 nan 0.000 0.443 100 H N 1.534 120.568 119.070 -0.060 0.000 2.658 100 H HA 0.415 5.003 4.556 0.053 0.000 0.337 100 H C -1.554 173.974 175.328 0.333 0.000 1.009 100 H CA -0.553 55.538 56.048 0.071 0.000 1.231 100 H CB 0.186 29.993 29.762 0.076 0.000 1.508 100 H HN 0.054 nan 8.280 nan 0.000 0.517 101 F N 3.564 123.317 119.950 -0.329 0.000 2.480 101 F HA 0.510 5.087 4.527 0.084 0.000 0.329 101 F C 0.245 175.780 175.800 -0.442 0.000 1.091 101 F CA -0.885 56.893 58.000 -0.369 0.000 0.972 101 F CB 1.647 40.518 39.000 -0.216 0.000 1.150 101 F HN 0.530 nan 8.300 nan 0.000 0.467 102 R N 2.556 122.895 120.500 -0.269 0.000 2.534 102 R HA 0.665 5.041 4.340 0.060 0.000 0.301 102 R C -1.903 174.306 176.300 -0.153 0.000 0.961 102 R CA -0.360 55.686 56.100 -0.091 0.000 0.871 102 R CB 1.040 31.294 30.300 -0.077 0.000 1.170 102 R HN 0.392 nan 8.270 nan 0.000 0.446 103 F N 2.368 122.301 119.950 -0.028 0.000 2.507 103 F HA 0.386 4.944 4.527 0.051 0.000 0.327 103 F C 0.657 176.456 175.800 -0.002 0.000 1.068 103 F CA -0.730 57.257 58.000 -0.021 0.000 0.965 103 F CB 1.621 40.635 39.000 0.024 0.000 1.192 103 F HN 0.592 nan 8.300 nan 0.000 0.476 104 N N -0.182 118.621 118.700 0.173 0.000 2.478 104 N HA 0.364 5.140 4.740 0.060 0.000 0.275 104 N C 1.038 176.612 175.510 0.107 0.000 1.221 104 N CA -0.420 52.693 53.050 0.104 0.000 0.979 104 N CB 1.213 39.732 38.487 0.054 0.000 1.202 104 N HN 0.692 nan 8.380 nan 0.000 0.564 105 G N -0.505 108.332 108.800 0.061 0.000 2.475 105 G HA2 -0.284 3.712 3.960 0.060 0.000 0.220 105 G HA3 -0.284 3.712 3.960 0.060 0.000 0.220 105 G C 1.263 176.174 174.900 0.018 0.000 1.125 105 G CA 0.928 46.050 45.100 0.036 0.000 0.755 105 G HN 0.738 nan 8.290 nan 0.000 0.565 106 A N -0.349 122.487 122.820 0.027 0.000 2.235 106 A HA 0.452 4.808 4.320 0.060 0.000 0.208 106 A C 2.053 179.643 177.584 0.009 0.000 1.172 106 A CA 1.275 53.316 52.037 0.006 0.000 0.786 106 A CB -0.504 18.505 19.000 0.014 0.000 0.804 106 A HN 1.634 nan 8.150 nan 0.000 0.479 107 G N -1.009 107.841 108.800 0.083 0.000 2.143 107 G HA2 -0.213 3.783 3.960 0.060 0.000 0.249 107 G HA3 -0.213 3.783 3.960 0.060 0.000 0.249 107 G C 0.096 175.266 174.900 0.450 0.000 0.981 107 G CA 0.414 45.649 45.100 0.225 0.000 0.665 107 G HN 0.398 nan 8.290 nan 0.000 0.528 108 K N 0.167 120.700 120.400 0.223 0.000 2.098 108 K HA 0.608 4.964 4.320 0.060 0.000 0.258 108 K C 0.511 177.019 176.600 -0.154 0.000 0.973 108 K CA -0.758 55.564 56.287 0.058 0.000 0.898 108 K CB 2.014 34.523 32.500 0.015 0.000 1.057 108 K HN 0.084 nan 8.250 nan 0.000 0.447 109 V N 3.114 122.717 119.914 -0.519 0.000 2.470 109 V HA -0.005 4.151 4.120 0.060 0.000 0.276 109 V C 1.446 177.302 176.094 -0.398 0.000 1.040 109 V CA -0.146 61.620 62.300 -0.891 0.000 1.008 109 V CB 0.766 31.647 31.823 -1.571 0.000 0.990 109 V HN 0.652 nan 8.190 nan 0.000 0.477 110 V N 1.741 121.489 119.914 -0.277 0.000 3.590 110 V HA 0.364 4.520 4.120 0.060 0.000 0.265 110 V C 0.684 176.739 176.094 -0.066 0.000 1.239 110 V CA 0.688 62.934 62.300 -0.090 0.000 1.117 110 V CB 0.603 32.397 31.823 -0.049 0.000 0.818 110 V HN 0.708 nan 8.190 nan 0.000 0.451 111 S N 0.985 116.592 115.700 -0.156 0.000 2.566 111 S HA 0.666 5.172 4.470 0.060 0.000 0.273 111 S C -1.252 173.258 174.600 -0.150 0.000 1.157 111 S CA -0.529 57.615 58.200 -0.094 0.000 0.938 111 S CB 1.712 64.878 63.200 -0.057 0.000 1.087 111 S HN 0.412 nan 8.310 nan 0.000 0.474 112 M N 5.045 124.630 119.600 -0.024 0.000 2.259 112 M HA 0.562 5.078 4.480 0.060 0.000 0.304 112 M C -1.774 174.594 176.300 0.113 0.000 1.019 112 M CA -0.192 55.142 55.300 0.057 0.000 0.922 112 M CB 1.558 34.235 32.600 0.129 0.000 1.600 112 M HN 0.838 nan 8.290 nan 0.000 0.433 113 R N 3.199 123.809 120.500 0.185 0.000 2.476 113 R HA 0.743 5.119 4.340 0.060 0.000 0.305 113 R C -0.913 175.512 176.300 0.208 0.000 0.965 113 R CA -0.614 55.580 56.100 0.158 0.000 0.867 113 R CB 2.057 32.453 30.300 0.161 0.000 1.176 113 R HN 0.786 nan 8.270 nan 0.000 0.447 114 A N 4.481 127.435 122.820 0.224 0.000 2.253 114 A HA 0.369 4.725 4.320 0.060 0.000 0.316 114 A C -0.581 177.185 177.584 0.303 0.000 1.327 114 A CA -0.538 51.703 52.037 0.341 0.000 0.917 114 A CB 0.429 19.733 19.000 0.507 0.000 1.162 114 A HN 0.717 nan 8.150 nan 0.000 0.535 115 L N 4.789 126.159 121.223 0.244 0.000 2.262 115 L HA 0.759 5.135 4.340 0.060 0.000 0.288 115 L C -1.314 175.691 176.870 0.225 0.000 1.035 115 L CA -0.540 54.377 54.840 0.128 0.000 0.820 115 L CB 0.201 42.297 42.059 0.062 0.000 1.204 115 L HN 0.749 nan 8.230 nan 0.000 0.424 116 F N 2.508 122.458 119.950 -0.001 0.000 2.688 116 F HA 0.835 5.389 4.527 0.045 0.000 0.308 116 F C -0.383 175.408 175.800 -0.014 0.000 1.117 116 F CA -0.747 57.243 58.000 -0.018 0.000 0.976 116 F CB 0.649 39.633 39.000 -0.026 0.000 1.291 116 F HN 0.347 nan 8.300 nan 0.000 0.439 117 G N 0.948 109.750 108.800 0.004 0.000 3.013 117 G HA2 0.440 4.435 3.960 0.060 0.000 0.278 117 G HA3 0.440 4.435 3.960 0.060 0.000 0.278 117 G C -0.169 174.748 174.900 0.028 0.000 1.353 117 G CA -0.733 44.324 45.100 -0.072 0.000 1.043 117 G HN 0.646 nan 8.290 nan 0.000 0.523 118 E N -0.003 120.192 120.200 -0.008 0.000 2.209 118 E HA -0.168 4.217 4.350 0.060 0.000 0.196 118 E C 2.285 178.850 176.600 -0.058 0.000 0.993 118 E CA 1.201 57.599 56.400 -0.002 0.000 0.819 118 E CB -0.030 29.663 29.700 -0.012 0.000 0.745 118 E HN 0.723 nan 8.360 nan 0.000 0.477 119 K N 0.227 120.592 120.400 -0.058 0.000 2.442 119 K HA -0.057 4.298 4.320 0.060 0.000 0.198 119 K C 0.849 177.331 176.600 -0.197 0.000 1.042 119 K CA 1.210 57.440 56.287 -0.094 0.000 0.958 119 K CB -0.199 32.284 32.500 -0.030 0.000 0.766 119 K HN 0.025 nan 8.250 nan 0.000 0.474 120 N N 0.571 119.190 118.700 -0.135 0.000 2.230 120 N HA 0.222 4.998 4.740 0.060 0.000 0.202 120 N C -0.638 174.727 175.510 -0.241 0.000 1.119 120 N CA -0.149 52.830 53.050 -0.118 0.000 0.851 120 N CB 0.554 39.095 38.487 0.090 0.000 0.990 120 N HN 0.105 nan 8.380 nan 0.000 0.497 121 I N 1.432 121.815 120.570 -0.311 0.000 2.330 121 I HA 0.178 4.383 4.170 0.060 0.000 0.286 121 I C -0.736 175.172 176.117 -0.348 0.000 1.025 121 I CA -0.636 60.551 61.300 -0.187 0.000 1.197 121 I CB 0.490 38.487 38.000 -0.005 0.000 1.358 121 I HN 0.077 nan 8.210 nan 0.000 0.467 122 H N 4.838 123.886 119.070 -0.037 0.000 2.519 122 H HA 0.642 5.229 4.556 0.050 0.000 0.316 122 H C 0.095 175.381 175.328 -0.070 0.000 1.065 122 H CA -0.343 55.678 56.048 -0.045 0.000 1.264 122 H CB 1.288 31.019 29.762 -0.051 0.000 1.413 122 H HN 0.690 nan 8.280 nan 0.000 0.465 123 A N 2.250 125.092 122.820 0.038 0.000 2.247 123 A HA 0.751 5.106 4.320 0.060 0.000 0.313 123 A C 1.396 178.986 177.584 0.011 0.000 1.109 123 A CA 0.044 52.083 52.037 0.003 0.000 0.890 123 A CB 0.150 19.153 19.000 0.006 0.000 1.239 123 A HN 0.937 nan 8.150 nan 0.000 0.506 124 G N -1.375 107.423 108.800 -0.004 0.000 4.165 124 G HA2 0.330 4.326 3.960 0.060 0.000 0.211 124 G HA3 0.330 4.326 3.960 0.060 0.000 0.211 124 G C 0.499 175.390 174.900 -0.015 0.000 1.469 124 G CA 0.999 46.097 45.100 -0.003 0.000 0.964 124 G HN 2.675 nan 8.290 nan 0.000 0.613 125 A N 0.000 122.807 122.820 -0.022 0.000 2.254 125 A HA 0.000 4.356 4.320 0.060 0.000 0.244 125 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 125 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486