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 3i8g_1_P DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.055 52.037 0.029 0.000 0.836 2 A CB 0.000 19.017 19.000 0.027 0.000 0.831 3 R N 0.663 121.183 120.500 0.033 0.000 3.192 3 R HA 0.260 4.600 4.340 -0.000 0.000 0.264 3 R C 1.442 177.766 176.300 0.040 0.000 1.464 3 R CA 0.525 56.647 56.100 0.036 0.000 1.309 3 R CB -0.992 29.326 30.300 0.030 0.000 1.283 3 R HN 0.734 nan 8.270 nan 0.000 0.584 4 I N 0.463 121.059 120.570 0.043 0.000 3.456 4 I HA -0.432 3.738 4.170 -0.000 0.000 0.172 4 I C 0.867 177.015 176.117 0.051 0.000 0.811 4 I CA 1.795 63.123 61.300 0.048 0.000 1.079 4 I CB -0.559 37.474 38.000 0.054 0.000 0.826 4 I HN 0.395 nan 8.210 nan 0.000 0.317 5 A N 0.307 123.163 122.820 0.059 0.000 2.567 5 A HA 0.128 4.448 4.320 -0.000 0.000 0.236 5 A C 1.577 179.191 177.584 0.051 0.000 1.088 5 A CA 0.616 52.690 52.037 0.062 0.000 0.776 5 A CB -0.841 18.202 19.000 0.071 0.000 1.033 5 A HN 0.832 nan 8.150 nan 0.000 0.513 6 G N -1.028 107.801 108.800 0.048 0.000 2.596 6 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.223 6 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.223 6 G C 0.721 175.644 174.900 0.037 0.000 1.120 6 G CA 2.113 47.236 45.100 0.038 0.000 0.752 6 G HN 2.065 nan 8.290 nan 0.000 0.596 7 V N -3.025 116.916 119.914 0.044 0.000 3.535 7 V HA 0.532 4.652 4.120 -0.000 0.000 0.439 7 V C -1.050 175.071 176.094 0.046 0.000 1.462 7 V CA -0.858 61.467 62.300 0.040 0.000 1.966 7 V CB -0.109 31.736 31.823 0.036 0.000 1.026 7 V HN 0.257 nan 8.190 nan 0.000 0.579 8 E N 1.491 121.721 120.200 0.051 0.000 2.383 8 E HA 0.759 5.109 4.350 -0.000 0.000 0.275 8 E C -1.405 175.231 176.600 0.059 0.000 0.918 8 E CA -1.013 55.423 56.400 0.059 0.000 0.764 8 E CB 3.478 33.227 29.700 0.081 0.000 1.252 8 E HN 0.399 nan 8.360 nan 0.000 0.449 9 I N 2.616 123.225 120.570 0.064 0.000 2.560 9 I HA 0.265 4.435 4.170 -0.000 0.000 0.278 9 I C -2.483 173.685 176.117 0.084 0.000 1.089 9 I CA -1.571 59.766 61.300 0.062 0.000 1.086 9 I CB 1.688 39.714 38.000 0.044 0.000 1.202 9 I HN 0.252 nan 8.210 nan 0.000 0.471 10 P HA 0.658 nan 4.420 nan 0.000 0.296 10 P C -1.035 176.313 177.300 0.080 0.000 1.301 10 P CA -0.647 62.532 63.100 0.132 0.000 0.862 10 P CB 2.149 33.926 31.700 0.129 0.000 1.046 11 R N 0.560 121.110 120.500 0.083 0.000 2.922 11 R HA 0.358 4.698 4.340 -0.000 0.000 0.256 11 R C 0.464 176.791 176.300 0.044 0.000 1.138 11 R CA -0.939 55.193 56.100 0.052 0.000 0.995 11 R CB 0.614 30.941 30.300 0.045 0.000 1.226 11 R HN 0.372 nan 8.270 nan 0.000 0.481 12 N N 0.568 119.286 118.700 0.030 0.000 2.577 12 N HA -0.240 4.500 4.740 -0.000 0.000 0.244 12 N C -0.862 174.659 175.510 0.018 0.000 1.205 12 N CA 1.551 54.615 53.050 0.024 0.000 0.740 12 N CB -0.598 37.905 38.487 0.027 0.000 1.123 12 N HN 0.380 nan 8.380 nan 0.000 0.562 13 K N 0.341 120.747 120.400 0.010 0.000 2.350 13 K HA 0.405 4.725 4.320 -0.000 0.000 0.241 13 K C 0.089 176.673 176.600 -0.026 0.000 0.994 13 K CA -0.784 55.496 56.287 -0.012 0.000 0.839 13 K CB 1.797 34.277 32.500 -0.033 0.000 1.244 13 K HN 0.013 nan 8.250 nan 0.000 0.443 14 R N 1.011 121.491 120.500 -0.034 0.000 2.489 14 R HA -0.008 4.332 4.340 -0.000 0.000 0.287 14 R C 1.530 177.802 176.300 -0.047 0.000 1.053 14 R CA -0.210 55.872 56.100 -0.030 0.000 1.036 14 R CB -0.002 30.282 30.300 -0.027 0.000 0.966 14 R HN 0.511 nan 8.270 nan 0.000 0.432 15 V N 0.041 119.938 119.914 -0.028 0.000 2.317 15 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 15 V C 1.654 177.723 176.094 -0.041 0.000 1.065 15 V CA 2.206 64.490 62.300 -0.027 0.000 1.049 15 V CB -0.757 31.066 31.823 0.000 0.000 0.651 15 V HN 0.880 nan 8.190 nan 0.000 0.450 16 D N 0.120 120.502 120.400 -0.030 0.000 2.411 16 D HA -0.091 4.549 4.640 -0.000 0.000 0.226 16 D C 1.406 177.661 176.300 -0.076 0.000 0.988 16 D CA 1.423 55.405 54.000 -0.031 0.000 0.938 16 D CB -0.160 40.632 40.800 -0.014 0.000 0.883 16 D HN 0.489 nan 8.370 nan 0.000 0.525 17 V N 0.210 120.049 119.914 -0.125 0.000 3.097 17 V HA 0.222 4.342 4.120 -0.000 0.000 0.223 17 V C 2.565 178.403 176.094 -0.428 0.000 1.199 17 V CA 0.500 62.659 62.300 -0.235 0.000 1.260 17 V CB -0.775 30.928 31.823 -0.200 0.000 1.155 17 V HN 0.242 nan 8.190 nan 0.000 0.509 18 A N 0.916 123.519 122.820 -0.361 0.000 1.923 18 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 18 A C 2.141 179.508 177.584 -0.362 0.000 1.258 18 A CA 2.571 54.378 52.037 -0.383 0.000 0.670 18 A CB -1.008 17.927 19.000 -0.108 0.000 0.834 18 A HN 0.419 nan 8.150 nan 0.000 0.470 19 L N -0.841 120.275 121.223 -0.179 0.000 2.026 19 L HA -0.299 4.041 4.340 -0.000 0.000 0.231 19 L C 2.671 179.504 176.870 -0.061 0.000 1.095 19 L CA 2.921 57.714 54.840 -0.077 0.000 0.810 19 L CB -2.095 39.942 42.059 -0.037 0.000 0.909 19 L HN 0.529 nan 8.230 nan 0.000 0.444 20 T N -1.376 113.108 114.554 -0.118 0.000 2.848 20 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 20 T C 1.617 176.383 174.700 0.109 0.000 1.081 20 T CA 1.053 63.133 62.100 -0.034 0.000 1.125 20 T CB -0.491 68.342 68.868 -0.059 0.000 0.848 20 T HN 0.392 nan 8.240 nan 0.000 0.503 21 Y N 0.582 120.882 120.300 0.001 0.000 2.716 21 Y HA 0.114 4.664 4.550 -0.000 0.000 0.302 21 Y C 1.019 176.924 175.900 0.008 0.000 1.160 21 Y CA -0.561 57.537 58.100 -0.004 0.000 1.362 21 Y CB -0.479 37.981 38.460 -0.000 0.000 0.988 21 Y HN 0.260 nan 8.280 nan 0.000 0.546 22 I N -0.567 120.102 120.570 0.165 0.000 2.577 22 I HA -0.021 4.149 4.170 -0.000 0.000 0.300 22 I C -0.134 176.077 176.117 0.157 0.000 0.990 22 I CA -0.613 60.765 61.300 0.130 0.000 1.283 22 I CB 0.906 38.957 38.000 0.084 0.000 1.411 22 I HN 0.011 nan 8.210 nan 0.000 0.515 23 Y N 3.912 124.207 120.300 -0.009 0.000 2.535 23 Y HA 0.401 4.951 4.550 -0.000 0.000 0.349 23 Y C 0.889 176.745 175.900 -0.075 0.000 0.992 23 Y CA -0.069 58.011 58.100 -0.033 0.000 1.248 23 Y CB 0.293 38.740 38.460 -0.021 0.000 1.124 23 Y HN 0.865 nan 8.280 nan 0.000 0.520 24 G N 4.445 113.325 108.800 0.133 0.000 2.624 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.190 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.190 24 G C 0.417 175.154 174.900 -0.272 0.000 1.008 24 G CA 0.076 45.077 45.100 -0.164 0.000 0.731 24 G HN 0.494 nan 8.290 nan 0.000 0.478 25 I N 1.724 122.195 120.570 -0.166 0.000 2.533 25 I HA 0.445 4.615 4.170 -0.000 0.000 0.197 25 I C 1.883 177.901 176.117 -0.166 0.000 1.052 25 I CA 2.387 63.566 61.300 -0.202 0.000 1.375 25 I CB -1.780 36.178 38.000 -0.070 0.000 1.199 25 I HN 1.572 nan 8.210 nan 0.000 0.407 26 G N 0.430 109.187 108.800 -0.072 0.000 2.907 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 26 G C 0.398 175.271 174.900 -0.045 0.000 1.115 26 G CA 0.122 45.192 45.100 -0.051 0.000 0.760 26 G HN 0.397 nan 8.290 nan 0.000 0.620 27 K N 1.045 121.430 120.400 -0.025 0.000 2.259 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 27 K C 2.671 179.267 176.600 -0.007 0.000 1.044 27 K CA 3.506 59.782 56.287 -0.018 0.000 0.931 27 K CB -0.508 31.985 32.500 -0.011 0.000 0.726 27 K HN 1.348 nan 8.250 nan 0.000 0.467 28 A N 0.604 123.416 122.820 -0.013 0.000 1.824 28 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 28 A C 1.964 179.565 177.584 0.028 0.000 1.244 28 A CA 1.558 53.599 52.037 0.007 0.000 0.604 28 A CB -0.633 18.364 19.000 -0.005 0.000 0.900 28 A HN 0.351 nan 8.150 nan 0.000 0.455 29 R N -0.160 120.319 120.500 -0.035 0.000 2.244 29 R HA -0.207 4.133 4.340 -0.000 0.000 0.252 29 R C 2.214 178.591 176.300 0.129 0.000 1.177 29 R CA 1.074 57.168 56.100 -0.010 0.000 1.004 29 R CB -0.592 29.390 30.300 -0.530 0.000 0.873 29 R HN 0.564 nan 8.270 nan 0.000 0.469 30 A N 1.543 124.394 122.820 0.051 0.000 1.855 30 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 30 A C 1.887 179.526 177.584 0.091 0.000 1.191 30 A CA 1.201 53.276 52.037 0.063 0.000 0.613 30 A CB -0.163 18.841 19.000 0.006 0.000 0.829 30 A HN 0.180 nan 8.150 nan 0.000 0.442 31 K N -0.709 119.735 120.400 0.073 0.000 2.366 31 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 31 K C 1.919 178.581 176.600 0.103 0.000 1.044 31 K CA 0.739 57.069 56.287 0.070 0.000 0.973 31 K CB 0.084 32.611 32.500 0.044 0.000 0.767 31 K HN 0.490 nan 8.250 nan 0.000 0.475 32 E N 1.424 121.716 120.200 0.154 0.000 2.051 32 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 32 E C 1.903 178.654 176.600 0.252 0.000 0.979 32 E CA 0.910 57.429 56.400 0.198 0.000 0.803 32 E CB 0.050 29.913 29.700 0.271 0.000 0.761 32 E HN 0.175 nan 8.360 nan 0.000 0.451 33 A N 1.981 125.016 122.820 0.357 0.000 1.927 33 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 33 A C 2.448 180.191 177.584 0.264 0.000 1.185 33 A CA 1.703 54.006 52.037 0.444 0.000 0.639 33 A CB -0.961 18.288 19.000 0.415 0.000 0.820 33 A HN 0.343 nan 8.150 nan 0.000 0.451 34 L N -1.041 120.277 121.223 0.159 0.000 2.127 34 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 34 L C 2.578 179.460 176.870 0.020 0.000 1.089 34 L CA 1.682 56.568 54.840 0.078 0.000 0.757 34 L CB -0.634 41.460 42.059 0.058 0.000 0.899 34 L HN 0.479 nan 8.230 nan 0.000 0.434 35 E N 1.040 121.254 120.200 0.024 0.000 2.023 35 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 35 E C 1.708 178.236 176.600 -0.120 0.000 1.003 35 E CA 1.415 57.799 56.400 -0.027 0.000 0.809 35 E CB 0.080 29.780 29.700 0.000 0.000 0.755 35 E HN 0.089 nan 8.360 nan 0.000 0.449 36 K N -0.166 120.087 120.400 -0.244 0.000 2.522 36 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 36 K C 1.176 177.473 176.600 -0.505 0.000 1.026 36 K CA 1.036 57.005 56.287 -0.529 0.000 1.119 36 K CB 0.127 31.939 32.500 -1.146 0.000 0.856 36 K HN 0.424 nan 8.250 nan 0.000 0.513 37 T N -4.865 109.549 114.554 -0.233 0.000 2.969 37 T HA 0.162 4.512 4.350 -0.000 0.000 0.258 37 T C 0.925 175.586 174.700 -0.065 0.000 0.962 37 T CA 0.314 62.344 62.100 -0.116 0.000 0.903 37 T CB 0.282 69.152 68.868 0.003 0.000 1.177 37 T HN 0.158 nan 8.240 nan 0.000 0.511 38 G N 1.880 110.644 108.800 -0.060 0.000 2.331 38 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.254 38 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.254 38 G C -0.403 174.487 174.900 -0.016 0.000 0.879 38 G CA 0.197 45.275 45.100 -0.037 0.000 1.287 38 G HN 0.793 nan 8.290 nan 0.000 0.383 39 I N 0.636 121.204 120.570 -0.003 0.000 2.680 39 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 39 I C -0.152 175.970 176.117 0.008 0.000 1.244 39 I CA -1.216 60.087 61.300 0.005 0.000 1.042 39 I CB 2.050 40.058 38.000 0.014 0.000 1.277 39 I HN 0.335 nan 8.210 nan 0.000 0.423 40 N N 8.528 127.231 118.700 0.005 0.000 2.452 40 N HA 0.143 4.883 4.740 -0.000 0.000 0.266 40 N C -1.467 174.047 175.510 0.007 0.000 1.209 40 N CA -1.437 51.617 53.050 0.005 0.000 0.929 40 N CB 1.041 39.530 38.487 0.003 0.000 1.063 40 N HN 0.321 nan 8.380 nan 0.000 0.472 41 P HA -0.162 nan 4.420 nan 0.000 0.215 41 P C 0.165 177.465 177.300 -0.001 0.000 1.153 41 P CA 1.108 64.211 63.100 0.006 0.000 0.853 41 P CB -0.095 31.609 31.700 0.006 0.000 0.788 42 A N 0.599 123.419 122.820 -0.001 0.000 2.190 42 A HA 0.150 4.470 4.320 -0.000 0.000 0.226 42 A C 0.593 178.176 177.584 -0.001 0.000 1.402 42 A CA 0.416 52.452 52.037 -0.002 0.000 1.288 42 A CB -1.748 17.252 19.000 -0.001 0.000 0.833 42 A HN 0.383 nan 8.150 nan 0.000 0.564 43 T N -1.669 112.885 114.554 -0.001 0.000 2.809 43 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 43 T C -0.136 174.565 174.700 0.001 0.000 0.992 43 T CA -1.021 61.080 62.100 0.002 0.000 0.957 43 T CB 1.335 70.205 68.868 0.004 0.000 0.942 43 T HN 0.270 nan 8.240 nan 0.000 0.439 44 R N 2.557 123.058 120.500 0.002 0.000 2.679 44 R HA 0.161 4.501 4.340 -0.000 0.000 0.268 44 R C 1.275 177.579 176.300 0.006 0.000 1.044 44 R CA -0.497 55.605 56.100 0.003 0.000 1.105 44 R CB 0.262 30.565 30.300 0.005 0.000 0.989 44 R HN 0.622 nan 8.270 nan 0.000 0.447 45 V N 2.660 122.579 119.914 0.008 0.000 3.141 45 V HA -0.173 3.947 4.120 -0.000 0.000 0.265 45 V C 1.819 177.922 176.094 0.016 0.000 1.126 45 V CA 1.746 64.054 62.300 0.013 0.000 1.141 45 V CB -0.680 31.153 31.823 0.016 0.000 0.743 45 V HN 0.702 nan 8.190 nan 0.000 0.492 46 K N 1.320 121.729 120.400 0.015 0.000 2.476 46 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 46 K C 0.149 176.757 176.600 0.012 0.000 1.025 46 K CA 1.053 57.349 56.287 0.015 0.000 1.138 46 K CB -0.048 32.461 32.500 0.015 0.000 0.860 46 K HN 0.593 nan 8.250 nan 0.000 0.515 47 D N 0.112 120.519 120.400 0.011 0.000 2.742 47 D HA 0.024 4.664 4.640 -0.000 0.000 0.302 47 D C -0.096 176.209 176.300 0.009 0.000 1.588 47 D CA -0.569 53.437 54.000 0.010 0.000 0.873 47 D CB -0.521 40.284 40.800 0.008 0.000 1.418 47 D HN 0.280 nan 8.370 nan 0.000 0.420 48 L N -0.706 120.523 121.223 0.011 0.000 2.292 48 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 48 L C -0.138 176.739 176.870 0.011 0.000 1.065 48 L CA -0.618 54.229 54.840 0.011 0.000 0.806 48 L CB 1.076 43.143 42.059 0.013 0.000 1.175 48 L HN -0.233 nan 8.230 nan 0.000 0.431 49 T N 2.349 116.909 114.554 0.009 0.000 2.658 49 T HA -0.130 4.220 4.350 -0.000 0.000 0.252 49 T C 1.337 176.044 174.700 0.011 0.000 1.021 49 T CA 0.697 62.802 62.100 0.009 0.000 1.169 49 T CB 0.099 68.971 68.868 0.007 0.000 1.015 49 T HN 0.858 nan 8.240 nan 0.000 0.489 50 E N 2.916 123.123 120.200 0.011 0.000 2.208 50 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 50 E C 2.161 178.769 176.600 0.014 0.000 1.014 50 E CA 1.861 58.268 56.400 0.013 0.000 0.819 50 E CB -0.242 29.464 29.700 0.011 0.000 0.735 50 E HN 0.805 nan 8.360 nan 0.000 0.469 51 A N 1.275 124.102 122.820 0.011 0.000 1.845 51 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 51 A C 2.056 179.648 177.584 0.013 0.000 1.195 51 A CA 1.782 53.825 52.037 0.010 0.000 0.616 51 A CB -0.722 18.282 19.000 0.006 0.000 0.832 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 E N -0.244 119.963 120.200 0.012 0.000 2.136 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 52 E C 1.891 178.506 176.600 0.024 0.000 1.019 52 E CA 1.556 57.965 56.400 0.015 0.000 0.819 52 E CB -0.559 29.149 29.700 0.013 0.000 0.739 52 E HN 0.385 nan 8.360 nan 0.000 0.458 53 V N 1.004 120.932 119.914 0.024 0.000 2.324 53 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 53 V C 2.320 178.435 176.094 0.035 0.000 1.060 53 V CA 1.774 64.092 62.300 0.030 0.000 1.042 53 V CB -0.485 31.353 31.823 0.025 0.000 0.650 53 V HN 0.160 nan 8.190 nan 0.000 0.450 54 V N -0.163 119.768 119.914 0.029 0.000 2.283 54 V HA -0.205 3.915 4.120 -0.000 0.000 0.243 54 V C 2.461 178.577 176.094 0.038 0.000 1.039 54 V CA 2.143 64.461 62.300 0.030 0.000 1.016 54 V CB -0.864 30.972 31.823 0.022 0.000 0.650 54 V HN 0.457 nan 8.190 nan 0.000 0.449 55 R N -0.138 120.381 120.500 0.032 0.000 2.200 55 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 55 R C 2.215 178.555 176.300 0.066 0.000 1.127 55 R CA 1.194 57.315 56.100 0.034 0.000 0.989 55 R CB -0.167 30.140 30.300 0.011 0.000 0.869 55 R HN 0.454 nan 8.270 nan 0.000 0.459 56 L N 0.764 122.029 121.223 0.070 0.000 2.034 56 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 56 L C 2.368 179.305 176.870 0.112 0.000 1.074 56 L CA 1.814 56.716 54.840 0.103 0.000 0.748 56 L CB -0.978 41.127 42.059 0.077 0.000 0.905 56 L HN 0.203 nan 8.230 nan 0.000 0.439 57 R N 0.075 120.621 120.500 0.077 0.000 2.083 57 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 57 R C 2.076 178.410 176.300 0.056 0.000 1.137 57 R CA 2.014 58.152 56.100 0.063 0.000 0.951 57 R CB -0.220 30.108 30.300 0.048 0.000 0.851 57 R HN 0.480 nan 8.270 nan 0.000 0.434 58 E N -0.727 119.508 120.200 0.059 0.000 2.049 58 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 58 E C 1.818 178.453 176.600 0.059 0.000 1.007 58 E CA 1.808 58.238 56.400 0.050 0.000 0.809 58 E CB -0.325 29.404 29.700 0.050 0.000 0.749 58 E HN 0.416 nan 8.360 nan 0.000 0.450 59 Y N 1.411 121.687 120.300 -0.040 0.000 2.109 59 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 59 Y C 2.204 178.043 175.900 -0.102 0.000 1.131 59 Y CA 1.076 59.121 58.100 -0.090 0.000 1.121 59 Y CB -0.619 37.785 38.460 -0.093 0.000 0.987 59 Y HN -0.209 nan 8.280 nan 0.000 0.495 60 V N 1.137 120.962 119.914 -0.149 0.000 2.220 60 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 60 V C 2.389 178.460 176.094 -0.039 0.000 1.056 60 V CA 2.450 64.689 62.300 -0.102 0.000 1.016 60 V CB -1.006 30.879 31.823 0.104 0.000 0.639 60 V HN 0.553 nan 8.190 nan 0.000 0.446 61 E N 0.359 120.559 120.200 0.000 0.000 2.013 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 61 E C 1.262 177.847 176.600 -0.025 0.000 1.018 61 E CA 1.704 58.116 56.400 0.021 0.000 0.834 61 E CB -0.124 29.588 29.700 0.020 0.000 0.770 61 E HN 0.724 nan 8.360 nan 0.000 0.459 62 N N -0.567 118.083 118.700 -0.084 0.000 2.253 62 N HA 0.020 4.760 4.740 -0.000 0.000 0.250 62 N C 0.365 175.713 175.510 -0.270 0.000 1.292 62 N CA 1.284 54.264 53.050 -0.117 0.000 0.871 62 N CB -0.120 38.315 38.487 -0.086 0.000 1.013 62 N HN 0.318 nan 8.380 nan 0.000 0.457 63 T N -2.039 112.348 114.554 -0.278 0.000 14.161 63 T HA -0.245 4.105 4.350 -0.000 0.000 0.419 63 T C -0.319 174.241 174.700 -0.233 0.000 1.441 63 T CA 1.610 63.450 62.100 -0.433 0.000 2.332 63 T CB -1.665 66.541 68.868 -1.103 0.000 2.758 63 T HN 0.672 nan 8.240 nan 0.000 0.253 64 W N 5.402 126.617 121.300 -0.141 0.000 2.126 64 W HA 0.592 5.252 4.660 0.000 0.000 0.346 64 W C 0.334 176.792 176.519 -0.100 0.000 1.279 64 W CA -1.392 55.892 57.345 -0.101 0.000 1.259 64 W CB -0.058 29.344 29.460 -0.096 0.000 1.133 64 W HN 0.906 nan 8.180 nan 0.000 0.592 65 K N 1.834 122.361 120.400 0.212 0.000 2.144 65 K HA 0.728 5.048 4.320 -0.000 0.000 0.270 65 K C -0.724 175.872 176.600 -0.008 0.000 1.005 65 K CA -0.662 55.672 56.287 0.079 0.000 0.932 65 K CB 0.905 33.412 32.500 0.013 0.000 1.021 65 K HN 0.666 nan 8.250 nan 0.000 0.462 66 L N -2.406 118.792 121.223 -0.042 0.000 2.720 66 L HA 0.657 4.997 4.340 -0.000 0.000 0.261 66 L C -0.488 176.312 176.870 -0.117 0.000 1.046 66 L CA -0.954 53.807 54.840 -0.132 0.000 0.886 66 L CB 0.706 42.707 42.059 -0.098 0.000 1.493 66 L HN 0.916 nan 8.230 nan 0.000 0.407 67 E N 0.137 120.242 120.200 -0.159 0.000 3.547 67 E HA -0.086 4.264 4.350 -0.000 0.000 0.211 67 E C 1.074 177.629 176.600 -0.074 0.000 1.390 67 E CA 2.035 58.413 56.400 -0.037 0.000 2.087 67 E CB -1.537 28.178 29.700 0.026 0.000 2.099 67 E HN 1.366 nan 8.360 nan 0.000 0.530 68 G N 0.175 108.988 108.800 0.022 0.000 2.532 68 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.222 68 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.222 68 G C 1.233 176.114 174.900 -0.032 0.000 1.102 68 G CA 1.665 46.777 45.100 0.021 0.000 0.742 68 G HN 0.537 nan 8.290 nan 0.000 0.577 69 E N 0.294 120.462 120.200 -0.053 0.000 2.023 69 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 69 E C 2.435 178.979 176.600 -0.095 0.000 1.003 69 E CA 1.431 57.795 56.400 -0.059 0.000 0.809 69 E CB -0.220 29.452 29.700 -0.046 0.000 0.755 69 E HN 0.372 nan 8.360 nan 0.000 0.449 70 L N 0.471 121.591 121.223 -0.171 0.000 2.270 70 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 70 L C 2.320 179.050 176.870 -0.233 0.000 1.104 70 L CA 1.631 56.348 54.840 -0.205 0.000 0.804 70 L CB -1.373 40.521 42.059 -0.275 0.000 0.937 70 L HN 0.094 nan 8.230 nan 0.000 0.450 71 R N 1.148 121.474 120.500 -0.290 0.000 2.091 71 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 71 R C 2.204 178.493 176.300 -0.018 0.000 1.136 71 R CA 2.075 58.103 56.100 -0.119 0.000 0.959 71 R CB -0.314 30.033 30.300 0.079 0.000 0.856 71 R HN 0.504 nan 8.270 nan 0.000 0.437 72 A N 0.380 123.181 122.820 -0.032 0.000 1.970 72 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 72 A C 2.048 179.616 177.584 -0.026 0.000 1.170 72 A CA 1.068 53.096 52.037 -0.014 0.000 0.645 72 A CB -0.439 18.553 19.000 -0.012 0.000 0.816 72 A HN 0.465 nan 8.150 nan 0.000 0.447 73 E N 0.560 120.732 120.200 -0.047 0.000 2.051 73 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 73 E C 2.025 178.601 176.600 -0.040 0.000 0.991 73 E CA 1.684 58.057 56.400 -0.046 0.000 0.799 73 E CB -0.250 29.414 29.700 -0.061 0.000 0.748 73 E HN 0.303 nan 8.360 nan 0.000 0.449 74 V N 1.659 121.547 119.914 -0.042 0.000 2.380 74 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 74 V C 2.629 178.714 176.094 -0.016 0.000 1.063 74 V CA 1.978 64.266 62.300 -0.021 0.000 1.055 74 V CB -1.010 30.819 31.823 0.010 0.000 0.657 74 V HN 0.363 nan 8.190 nan 0.000 0.455 75 A N -0.210 122.606 122.820 -0.008 0.000 1.930 75 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 75 A C 2.444 180.010 177.584 -0.030 0.000 1.175 75 A CA 1.849 53.880 52.037 -0.010 0.000 0.627 75 A CB -0.692 18.310 19.000 0.004 0.000 0.815 75 A HN 0.570 nan 8.150 nan 0.000 0.443 76 A N 0.881 123.684 122.820 -0.029 0.000 1.865 76 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 76 A C 1.926 179.483 177.584 -0.044 0.000 1.191 76 A CA 1.774 53.792 52.037 -0.032 0.000 0.623 76 A CB -0.823 18.161 19.000 -0.027 0.000 0.826 76 A HN 0.593 nan 8.150 nan 0.000 0.444 77 N N -0.123 118.548 118.700 -0.049 0.000 2.132 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 77 N C 1.714 177.164 175.510 -0.099 0.000 1.015 77 N CA 1.850 54.864 53.050 -0.061 0.000 0.864 77 N CB -0.416 38.038 38.487 -0.056 0.000 1.006 77 N HN 0.598 nan 8.380 nan 0.000 0.430 78 I N 1.291 121.786 120.570 -0.125 0.000 2.162 78 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 78 I C 2.436 178.473 176.117 -0.132 0.000 1.076 78 I CA 0.761 61.940 61.300 -0.203 0.000 1.353 78 I CB -0.198 37.673 38.000 -0.214 0.000 1.063 78 I HN -0.055 nan 8.210 nan 0.000 0.408 79 K N 1.280 121.634 120.400 -0.077 0.000 2.259 79 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 79 K C 2.078 178.650 176.600 -0.046 0.000 1.044 79 K CA 1.720 57.978 56.287 -0.048 0.000 0.931 79 K CB -0.232 32.250 32.500 -0.031 0.000 0.726 79 K HN 0.314 nan 8.250 nan 0.000 0.467 80 R N -0.403 120.065 120.500 -0.054 0.000 2.161 80 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 80 R C 2.444 178.716 176.300 -0.048 0.000 1.055 80 R CA 0.446 56.521 56.100 -0.043 0.000 0.996 80 R CB -0.041 30.236 30.300 -0.038 0.000 0.901 80 R HN 0.144 nan 8.270 nan 0.000 0.456 81 L N 1.017 122.193 121.223 -0.079 0.000 2.046 81 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 81 L C 2.691 179.531 176.870 -0.050 0.000 1.077 81 L CA 0.911 55.703 54.840 -0.081 0.000 0.747 81 L CB -0.539 41.419 42.059 -0.168 0.000 0.896 81 L HN 0.291 nan 8.230 nan 0.000 0.432 82 M N 1.549 121.119 119.600 -0.050 0.000 2.419 82 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 82 M C 0.428 176.719 176.300 -0.015 0.000 1.073 82 M CA 1.378 56.664 55.300 -0.023 0.000 1.056 82 M CB -1.588 31.002 32.600 -0.017 0.000 1.394 82 M HN 0.314 nan 8.290 nan 0.000 0.444 83 D N 1.716 122.105 120.400 -0.018 0.000 2.520 83 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 83 D C 0.538 176.838 176.300 0.000 0.000 1.160 83 D CA 0.375 54.369 54.000 -0.009 0.000 0.877 83 D CB 0.231 41.025 40.800 -0.011 0.000 1.150 83 D HN 0.437 nan 8.370 nan 0.000 0.494 84 I N 2.308 122.881 120.570 0.004 0.000 4.913 84 I HA -0.346 3.824 4.170 -0.000 0.000 0.039 84 I C 1.927 178.053 176.117 0.015 0.000 0.640 84 I CA 1.848 63.154 61.300 0.009 0.000 0.207 84 I CB -1.353 36.653 38.000 0.011 0.000 0.338 84 I HN 0.642 nan 8.210 nan 0.000 0.151 85 G N -0.004 108.811 108.800 0.024 0.000 2.539 85 G HA2 0.071 4.031 3.960 -0.000 0.000 0.215 85 G HA3 0.071 4.031 3.960 -0.000 0.000 0.215 85 G C 0.726 175.657 174.900 0.053 0.000 1.141 85 G CA 0.571 45.693 45.100 0.038 0.000 0.806 85 G HN 1.420 nan 8.290 nan 0.000 0.533 86 C N 1.684 121.014 119.300 0.051 0.000 0.666 86 C HA -0.258 4.202 4.460 -0.000 0.000 0.543 86 C C 1.744 176.790 174.990 0.092 0.000 1.195 86 C CA -0.184 58.875 59.018 0.068 0.000 2.021 86 C CB -2.141 25.619 27.740 0.034 0.000 3.550 86 C HN 0.569 nan 8.230 nan 0.000 0.559 87 Y N 4.149 124.462 120.300 0.021 0.000 2.108 87 Y HA -0.341 4.209 4.550 0.000 0.000 0.274 87 Y C 2.457 178.385 175.900 0.047 0.000 1.229 87 Y CA 2.898 61.014 58.100 0.028 0.000 1.129 87 Y CB -0.555 37.919 38.460 0.023 0.000 0.946 87 Y HN 0.846 nan 8.280 nan 0.000 0.509 88 R N 0.067 120.586 120.500 0.032 0.000 2.113 88 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 88 R C 2.579 178.873 176.300 -0.010 0.000 1.142 88 R CA 2.129 58.226 56.100 -0.005 0.000 0.953 88 R CB -1.271 29.066 30.300 0.060 0.000 0.860 88 R HN 0.539 nan 8.270 nan 0.000 0.438 89 G N 0.445 109.230 108.800 -0.026 0.000 2.446 89 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 89 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 89 G C 1.445 176.339 174.900 -0.011 0.000 1.168 89 G CA 1.079 46.169 45.100 -0.018 0.000 0.771 89 G HN 0.310 nan 8.290 nan 0.000 0.551 90 L N 0.019 121.195 121.223 -0.077 0.000 2.079 90 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 90 L C 3.043 179.828 176.870 -0.142 0.000 1.081 90 L CA 0.853 55.636 54.840 -0.096 0.000 0.752 90 L CB -0.414 41.584 42.059 -0.103 0.000 0.896 90 L HN 0.079 nan 8.230 nan 0.000 0.433 91 R N -0.600 119.745 120.500 -0.259 0.000 2.237 91 R HA -0.115 4.225 4.340 -0.000 0.000 0.219 91 R C 1.862 178.047 176.300 -0.192 0.000 1.080 91 R CA 1.109 57.048 56.100 -0.267 0.000 0.995 91 R CB -0.754 29.320 30.300 -0.377 0.000 0.875 91 R HN 0.496 nan 8.270 nan 0.000 0.462 92 H N -0.712 118.282 119.070 -0.127 0.000 2.486 92 H HA 0.244 4.800 4.556 -0.000 0.000 0.287 92 H C 1.633 176.925 175.328 -0.059 0.000 1.010 92 H CA 0.562 56.564 56.048 -0.077 0.000 1.324 92 H CB 0.294 30.019 29.762 -0.061 0.000 1.446 92 H HN -0.075 nan 8.280 nan 0.000 0.537 93 R N 0.237 120.766 120.500 0.048 0.000 2.313 93 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 93 R C 1.131 177.423 176.300 -0.013 0.000 0.958 93 R CA 0.338 56.446 56.100 0.015 0.000 1.047 93 R CB 0.364 30.668 30.300 0.006 0.000 0.955 93 R HN 0.059 nan 8.270 nan 0.000 0.481 94 R N -1.310 119.168 120.500 -0.037 0.000 2.487 94 R HA 0.116 4.456 4.340 -0.000 0.000 0.272 94 R C 0.739 177.004 176.300 -0.059 0.000 0.928 94 R CA 0.854 56.927 56.100 -0.045 0.000 1.077 94 R CB 0.687 30.954 30.300 -0.055 0.000 1.265 94 R HN 0.146 nan 8.270 nan 0.000 0.537 95 G N 1.038 109.790 108.800 -0.080 0.000 2.166 95 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 95 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 95 G C -0.130 174.702 174.900 -0.112 0.000 0.986 95 G CA 0.872 45.914 45.100 -0.097 0.000 0.683 95 G HN 0.228 nan 8.290 nan 0.000 0.527 96 L N 0.949 122.099 121.223 -0.123 0.000 2.387 96 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 96 L C -1.552 175.234 176.870 -0.140 0.000 1.059 96 L CA -2.554 52.223 54.840 -0.104 0.000 0.801 96 L CB 1.095 43.111 42.059 -0.073 0.000 1.223 96 L HN -0.132 nan 8.230 nan 0.000 0.456 97 P HA -0.059 nan 4.420 nan 0.000 0.260 97 P C 0.545 177.805 177.300 -0.068 0.000 1.185 97 P CA 0.201 63.258 63.100 -0.071 0.000 0.763 97 P CB 0.581 32.270 31.700 -0.018 0.000 0.776 98 V N 4.025 123.885 119.914 -0.091 0.000 3.306 98 V HA -0.023 4.097 4.120 -0.000 0.000 0.264 98 V C 1.665 177.818 176.094 0.097 0.000 1.149 98 V CA 1.249 63.526 62.300 -0.038 0.000 1.143 98 V CB -1.058 30.774 31.823 0.015 0.000 0.767 98 V HN 0.493 nan 8.190 nan 0.000 0.476 99 R N 1.257 121.804 120.500 0.078 0.000 3.534 99 R HA 0.370 4.710 4.340 -0.000 0.000 0.312 99 R C 0.974 177.336 176.300 0.103 0.000 1.419 99 R CA 0.126 56.283 56.100 0.096 0.000 1.262 99 R CB 0.302 30.636 30.300 0.056 0.000 1.437 99 R HN 0.418 nan 8.270 nan 0.000 0.627 100 G N 2.186 111.093 108.800 0.179 0.000 2.376 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 100 G C -0.267 174.679 174.900 0.076 0.000 0.268 100 G CA 0.562 45.756 45.100 0.156 0.000 1.066 100 G HN 0.467 nan 8.290 nan 0.000 0.474 101 Q N 0.345 120.183 119.800 0.063 0.000 2.873 101 Q HA 0.499 4.839 4.340 -0.000 0.000 0.297 101 Q C 0.491 176.508 176.000 0.029 0.000 1.064 101 Q CA -1.278 54.546 55.803 0.034 0.000 0.816 101 Q CB 1.639 30.390 28.738 0.023 0.000 1.481 101 Q HN 0.533 nan 8.270 nan 0.000 0.488 102 R N 1.197 121.707 120.500 0.017 0.000 2.345 102 R HA 0.037 4.377 4.340 -0.000 0.000 0.331 102 R C 0.408 176.714 176.300 0.011 0.000 1.067 102 R CA 0.647 56.755 56.100 0.013 0.000 0.962 102 R CB 0.098 30.403 30.300 0.008 0.000 0.987 102 R HN 0.773 nan 8.270 nan 0.000 0.451 103 T N 0.821 115.384 114.554 0.015 0.000 3.044 103 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 103 T C 1.593 176.298 174.700 0.007 0.000 1.081 103 T CA -0.048 62.058 62.100 0.011 0.000 1.040 103 T CB -0.016 68.863 68.868 0.017 0.000 0.962 103 T HN 0.618 nan 8.240 nan 0.000 0.506 104 R N 2.160 122.664 120.500 0.008 0.000 2.235 104 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 104 R C 0.570 176.872 176.300 0.002 0.000 1.059 104 R CA 1.362 57.465 56.100 0.005 0.000 0.997 104 R CB -0.068 30.235 30.300 0.006 0.000 0.884 104 R HN 0.620 nan 8.270 nan 0.000 0.462 105 T N -3.961 110.594 114.554 0.002 0.000 2.754 105 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 105 T C -0.202 174.497 174.700 -0.002 0.000 1.205 105 T CA -0.506 61.594 62.100 -0.000 0.000 1.009 105 T CB 1.025 69.893 68.868 -0.000 0.000 1.368 105 T HN 0.274 nan 8.240 nan 0.000 0.509 106 N N 0.922 119.620 118.700 -0.003 0.000 1.117 106 N HA -0.206 4.534 4.740 -0.000 0.000 0.114 106 N C 1.304 176.809 175.510 -0.008 0.000 0.673 106 N CA 3.181 56.228 53.050 -0.006 0.000 0.828 106 N CB -1.528 36.956 38.487 -0.004 0.000 1.151 106 N HN 2.183 nan 8.380 nan 0.000 0.657 107 A N -2.856 119.958 122.820 -0.009 0.000 2.979 107 A HA -0.320 4.000 4.320 -0.000 0.000 0.260 107 A C 1.488 179.061 177.584 -0.019 0.000 1.282 107 A CA 2.218 54.246 52.037 -0.014 0.000 0.971 107 A CB -1.749 17.244 19.000 -0.012 0.000 1.124 107 A HN 0.519 nan 8.150 nan 0.000 0.826 108 R N -0.274 120.216 120.500 -0.017 0.000 2.091 108 R HA -0.062 4.277 4.340 -0.000 0.000 0.238 108 R C 2.067 178.354 176.300 -0.023 0.000 1.136 108 R CA 2.114 58.203 56.100 -0.018 0.000 0.959 108 R CB -1.201 29.090 30.300 -0.015 0.000 0.856 108 R HN 0.673 nan 8.270 nan 0.000 0.437 109 T N 0.299 114.839 114.554 -0.023 0.000 3.052 109 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 109 T C 1.414 176.093 174.700 -0.036 0.000 1.147 109 T CA 1.200 63.283 62.100 -0.027 0.000 1.089 109 T CB -0.084 68.769 68.868 -0.025 0.000 0.875 109 T HN 0.279 nan 8.240 nan 0.000 0.541 110 R N -0.302 120.174 120.500 -0.041 0.000 2.320 110 R HA 0.252 4.592 4.340 -0.000 0.000 0.193 110 R C 2.268 178.540 176.300 -0.047 0.000 0.885 110 R CA -0.004 56.062 56.100 -0.055 0.000 1.085 110 R CB 0.178 30.433 30.300 -0.074 0.000 1.253 110 R HN 0.170 nan 8.270 nan 0.000 0.636 111 K N 0.633 121.011 120.400 -0.037 0.000 2.211 111 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 111 K C 0.829 177.413 176.600 -0.026 0.000 1.050 111 K CA 0.919 57.188 56.287 -0.030 0.000 0.945 111 K CB 0.060 32.547 32.500 -0.023 0.000 0.732 111 K HN 0.326 nan 8.250 nan 0.000 0.451 112 G N 1.090 109.875 108.800 -0.025 0.000 2.681 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 112 G C -2.624 172.265 174.900 -0.018 0.000 1.353 112 G CA -1.021 44.066 45.100 -0.022 0.000 0.872 112 G HN 0.001 nan 8.290 nan 0.000 0.557 113 P HA 0.205 nan 4.420 nan 0.000 0.263 113 P C 0.279 177.572 177.300 -0.012 0.000 1.175 113 P CA 0.265 63.357 63.100 -0.013 0.000 0.761 113 P CB 0.257 31.949 31.700 -0.013 0.000 0.794 114 R N 2.978 123.471 120.500 -0.011 0.000 2.404 114 R HA 0.024 4.364 4.340 -0.000 0.000 0.315 114 R C 0.138 176.433 176.300 -0.008 0.000 1.032 114 R CA 0.125 56.219 56.100 -0.009 0.000 0.992 114 R CB 0.071 30.366 30.300 -0.008 0.000 0.959 114 R HN 0.321 nan 8.270 nan 0.000 0.428 115 K N 2.659 123.054 120.400 -0.008 0.000 2.518 115 K HA 0.084 4.404 4.320 -0.000 0.000 0.244 115 K C 0.876 177.473 176.600 -0.006 0.000 1.232 115 K CA -0.126 56.157 56.287 -0.007 0.000 1.189 115 K CB 0.345 32.840 32.500 -0.007 0.000 1.737 115 K HN 0.482 nan 8.250 nan 0.000 0.333 116 T N 0.178 114.729 114.554 -0.006 0.000 2.212 116 T HA -0.307 4.043 4.350 -0.000 0.000 0.200 116 T C 0.591 175.289 174.700 -0.004 0.000 1.643 116 T CA 1.983 64.081 62.100 -0.005 0.000 1.063 116 T CB -0.614 68.252 68.868 -0.004 0.000 0.833 116 T HN 0.351 nan 8.240 nan 0.000 0.418 117 V N 1.043 120.954 119.914 -0.004 0.000 5.889 117 V HA -0.117 4.003 4.120 -0.000 0.000 0.209 117 V C 0.526 176.618 176.094 -0.003 0.000 0.681 117 V CA 0.132 62.430 62.300 -0.003 0.000 0.547 117 V CB -2.633 29.188 31.823 -0.003 0.000 0.309 117 V HN 0.934 nan 8.190 nan 0.000 0.471 118 A N 1.086 123.905 122.820 -0.003 0.000 2.621 118 A HA 1.030 5.350 4.320 -0.000 0.000 0.267 118 A C 0.938 178.521 177.584 -0.002 0.000 1.506 118 A CA 0.392 52.427 52.037 -0.002 0.000 0.873 118 A CB 1.406 20.405 19.000 -0.002 0.000 1.577 118 A HN 2.175 nan 8.150 nan 0.000 0.536 119 G N -2.128 106.672 108.800 -0.001 0.000 2.452 119 G HA2 0.507 4.467 3.960 -0.000 0.000 0.224 119 G HA3 0.507 4.467 3.960 -0.000 0.000 0.224 119 G C -0.829 174.070 174.900 -0.001 0.000 1.208 119 G CA 0.238 45.338 45.100 -0.001 0.000 0.946 119 G HN 1.573 nan 8.290 nan 0.000 0.481 120 K N -0.113 120.287 120.400 -0.001 0.000 5.379 120 K HA -0.100 4.220 4.320 -0.000 0.000 0.486 120 K C -0.460 176.139 176.600 -0.001 0.000 1.185 120 K CA 0.669 56.956 56.287 -0.001 0.000 1.355 120 K CB -1.436 31.064 32.500 -0.000 0.000 1.722 120 K HN 0.734 nan 8.250 nan 0.000 0.399 121 K N 3.303 123.702 120.400 -0.001 0.000 2.436 121 K HA 0.045 4.365 4.320 -0.000 0.000 0.282 121 K C 0.548 177.148 176.600 -0.001 0.000 1.044 121 K CA 0.158 56.445 56.287 -0.001 0.000 1.028 121 K CB 0.451 32.950 32.500 -0.001 0.000 0.919 121 K HN 0.335 nan 8.250 nan 0.000 0.474 122 K N 0.000 120.400 120.400 -0.001 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 122 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543