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 1voz_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 0.889 121.399 120.500 0.017 0.000 2.606 3 R HA 0.387 4.727 4.340 0.000 0.000 0.276 3 R C 0.508 176.814 176.300 0.010 0.000 1.416 3 R CA 0.386 56.494 56.100 0.014 0.000 1.064 3 R CB -0.614 29.693 30.300 0.011 0.000 1.117 3 R HN 0.641 nan 8.270 nan 0.000 0.543 4 I N -0.614 119.962 120.570 0.010 0.000 4.456 4 I HA 0.251 4.421 4.170 0.000 0.000 0.329 4 I C 1.034 177.152 176.117 0.002 0.000 1.313 4 I CA 0.245 61.548 61.300 0.005 0.000 1.205 4 I CB 0.506 38.508 38.000 0.004 0.000 1.179 4 I HN 0.575 nan 8.210 nan 0.000 0.419 5 A N 0.804 123.627 122.820 0.006 0.000 1.958 5 A HA 0.768 5.088 4.320 0.000 0.000 0.185 5 A C 0.497 178.086 177.584 0.008 0.000 1.833 5 A CA 0.385 52.425 52.037 0.005 0.000 1.630 5 A CB -0.381 18.622 19.000 0.005 0.000 1.437 5 A HN 0.122 nan 8.150 nan 0.000 0.732 6 G N -0.112 108.696 108.800 0.013 0.000 2.544 6 G HA2 0.604 4.564 3.960 0.000 0.000 0.313 6 G HA3 0.604 4.564 3.960 0.000 0.000 0.313 6 G C 0.342 175.250 174.900 0.012 0.000 1.316 6 G CA 0.296 45.402 45.100 0.011 0.000 0.944 6 G HN 1.911 nan 8.290 nan 0.000 0.489 7 V N -1.405 118.513 119.914 0.006 0.000 4.374 7 V HA -0.196 3.924 4.120 0.000 0.000 0.218 7 V C -0.366 175.737 176.094 0.015 0.000 0.599 7 V CA 1.209 63.511 62.300 0.005 0.000 0.843 7 V CB -1.991 29.828 31.823 -0.007 0.000 0.841 7 V HN 0.654 nan 8.190 nan 0.000 1.012 8 E N 0.940 121.153 120.200 0.022 0.000 2.081 8 E HA 0.705 5.055 4.350 0.000 0.000 0.276 8 E C 0.205 176.824 176.600 0.032 0.000 0.950 8 E CA -0.538 55.882 56.400 0.033 0.000 0.776 8 E CB 1.409 31.130 29.700 0.036 0.000 1.094 8 E HN 0.783 nan 8.360 nan 0.000 0.402 9 I N 3.783 124.376 120.570 0.038 0.000 2.931 9 I HA 0.152 4.322 4.170 0.000 0.000 0.322 9 I C -2.213 173.935 176.117 0.053 0.000 1.446 9 I CA -1.424 59.898 61.300 0.037 0.000 0.825 9 I CB 1.038 39.055 38.000 0.027 0.000 2.195 9 I HN 0.067 nan 8.210 nan 0.000 0.608 10 P HA 0.471 nan 4.420 nan 0.000 0.280 10 P C -0.475 176.863 177.300 0.064 0.000 1.244 10 P CA -0.053 63.108 63.100 0.102 0.000 0.784 10 P CB 1.944 33.725 31.700 0.135 0.000 0.913 11 R N 1.271 121.804 120.500 0.055 0.000 2.921 11 R HA 0.235 4.575 4.340 0.000 0.000 0.268 11 R C -0.407 175.893 176.300 -0.001 0.000 1.008 11 R CA -0.800 55.311 56.100 0.018 0.000 0.876 11 R CB 0.520 30.831 30.300 0.019 0.000 1.395 11 R HN 0.462 nan 8.270 nan 0.000 0.443 12 N N 1.117 119.811 118.700 -0.010 0.000 2.780 12 N HA -0.169 4.571 4.740 0.000 0.000 0.248 12 N C -1.238 174.247 175.510 -0.041 0.000 1.102 12 N CA 1.889 54.929 53.050 -0.017 0.000 0.697 12 N CB -0.272 38.213 38.487 -0.003 0.000 1.028 12 N HN 0.507 nan 8.380 nan 0.000 0.554 13 K N -0.889 119.476 120.400 -0.059 0.000 2.644 13 K HA 0.314 4.634 4.320 0.000 0.000 0.284 13 K C -0.607 175.947 176.600 -0.077 0.000 1.023 13 K CA -0.764 55.472 56.287 -0.086 0.000 0.809 13 K CB 0.790 33.196 32.500 -0.157 0.000 1.504 13 K HN -0.068 nan 8.250 nan 0.000 0.365 14 R N 0.508 120.956 120.500 -0.086 0.000 2.801 14 R HA 0.109 4.449 4.340 0.000 0.000 0.273 14 R C 1.117 177.375 176.300 -0.069 0.000 1.080 14 R CA 0.050 56.111 56.100 -0.064 0.000 1.197 14 R CB 0.326 30.591 30.300 -0.058 0.000 1.109 14 R HN 0.438 nan 8.270 nan 0.000 0.535 15 V N 1.319 121.208 119.914 -0.042 0.000 2.488 15 V HA -0.225 3.895 4.120 0.000 0.000 0.246 15 V C 1.850 177.929 176.094 -0.025 0.000 1.046 15 V CA 2.108 64.392 62.300 -0.028 0.000 1.053 15 V CB -0.826 30.992 31.823 -0.009 0.000 0.679 15 V HN 0.821 nan 8.190 nan 0.000 0.458 16 D N 0.925 121.309 120.400 -0.026 0.000 2.149 16 D HA -0.222 4.418 4.640 0.000 0.000 0.194 16 D C 1.790 178.078 176.300 -0.021 0.000 1.001 16 D CA 1.897 55.888 54.000 -0.015 0.000 0.849 16 D CB -0.623 40.167 40.800 -0.016 0.000 0.939 16 D HN 0.286 nan 8.370 nan 0.000 0.449 17 V N 0.948 120.817 119.914 -0.076 0.000 2.270 17 V HA -0.178 3.942 4.120 0.000 0.000 0.245 17 V C 2.805 178.828 176.094 -0.118 0.000 1.043 17 V CA 1.712 63.920 62.300 -0.153 0.000 1.014 17 V CB -1.154 30.460 31.823 -0.348 0.000 0.645 17 V HN 0.454 nan 8.190 nan 0.000 0.447 18 A N -0.012 122.740 122.820 -0.113 0.000 1.997 18 A HA -0.204 4.116 4.320 0.000 0.000 0.221 18 A C 2.140 179.787 177.584 0.105 0.000 1.172 18 A CA 1.944 53.988 52.037 0.011 0.000 0.645 18 A CB -0.604 18.394 19.000 -0.004 0.000 0.813 18 A HN 0.515 nan 8.150 nan 0.000 0.454 19 L N -1.036 120.229 121.223 0.069 0.000 1.908 19 L HA -0.214 4.126 4.340 0.000 0.000 0.227 19 L C 2.709 179.641 176.870 0.103 0.000 1.087 19 L CA 2.108 56.991 54.840 0.072 0.000 0.797 19 L CB -1.375 40.714 42.059 0.051 0.000 0.893 19 L HN 0.330 nan 8.230 nan 0.000 0.432 20 T N -1.775 112.846 114.554 0.112 0.000 2.918 20 T HA -0.229 4.121 4.350 0.000 0.000 0.271 20 T C 0.998 175.785 174.700 0.144 0.000 1.104 20 T CA 0.923 63.087 62.100 0.105 0.000 1.114 20 T CB -0.443 68.488 68.868 0.104 0.000 0.855 20 T HN 0.138 nan 8.240 nan 0.000 0.518 21 Y N 1.565 121.872 120.300 0.013 0.000 2.981 21 Y HA 0.346 4.896 4.550 0.000 0.000 0.378 21 Y C 0.279 176.197 175.900 0.030 0.000 1.047 21 Y CA -0.861 57.251 58.100 0.021 0.000 1.698 21 Y CB -1.088 37.383 38.460 0.018 0.000 1.780 21 Y HN 0.236 nan 8.280 nan 0.000 0.452 22 I N -1.718 118.894 120.570 0.070 0.000 2.827 22 I HA 0.010 4.180 4.170 0.000 0.000 0.298 22 I C 0.265 176.417 176.117 0.059 0.000 1.235 22 I CA -1.202 60.139 61.300 0.069 0.000 1.021 22 I CB 1.549 39.592 38.000 0.072 0.000 1.259 22 I HN -0.154 nan 8.210 nan 0.000 0.427 23 Y N 3.667 123.953 120.300 -0.024 0.000 2.348 23 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 23 Y C 1.638 177.531 175.900 -0.012 0.000 1.173 23 Y CA 2.168 60.252 58.100 -0.025 0.000 1.263 23 Y CB 0.120 38.567 38.460 -0.021 0.000 0.974 23 Y HN 0.632 nan 8.280 nan 0.000 0.547 24 G N -0.896 107.827 108.800 -0.129 0.000 2.743 24 G HA2 0.146 4.106 3.960 0.000 0.000 0.206 24 G HA3 0.146 4.106 3.960 0.000 0.000 0.206 24 G C 0.417 175.249 174.900 -0.114 0.000 1.115 24 G CA -0.175 44.812 45.100 -0.189 0.000 0.782 24 G HN 0.213 nan 8.290 nan 0.000 0.524 25 I N 1.391 121.928 120.570 -0.055 0.000 2.529 25 I HA 0.457 4.627 4.170 0.000 0.000 0.284 25 I C 1.194 177.295 176.117 -0.027 0.000 1.082 25 I CA -0.076 61.209 61.300 -0.026 0.000 1.406 25 I CB 1.639 39.645 38.000 0.010 0.000 1.405 25 I HN 0.124 nan 8.210 nan 0.000 0.548 26 G N 4.309 113.100 108.800 -0.015 0.000 3.244 26 G HA2 0.184 4.144 3.960 0.000 0.000 0.197 26 G HA3 0.184 4.144 3.960 0.000 0.000 0.197 26 G C 0.616 175.523 174.900 0.012 0.000 1.531 26 G CA 0.002 45.097 45.100 -0.009 0.000 0.747 26 G HN 0.423 nan 8.290 nan 0.000 0.763 27 K N -0.097 120.310 120.400 0.012 0.000 2.157 27 K HA 0.287 4.607 4.320 0.000 0.000 0.207 27 K C 2.319 178.932 176.600 0.022 0.000 1.030 27 K CA 0.834 57.133 56.287 0.019 0.000 0.965 27 K CB -0.395 32.115 32.500 0.017 0.000 0.877 27 K HN 0.271 nan 8.250 nan 0.000 0.460 28 A N 1.595 124.428 122.820 0.023 0.000 2.263 28 A HA -0.024 4.296 4.320 0.000 0.000 0.205 28 A C 1.480 179.082 177.584 0.031 0.000 1.226 28 A CA 0.724 52.779 52.037 0.030 0.000 0.810 28 A CB -0.293 18.727 19.000 0.035 0.000 0.784 28 A HN 0.307 nan 8.150 nan 0.000 0.486 29 R N -2.240 118.275 120.500 0.024 0.000 2.573 29 R HA 0.279 4.619 4.340 0.000 0.000 0.224 29 R C 1.913 178.229 176.300 0.027 0.000 0.904 29 R CA 0.640 56.751 56.100 0.018 0.000 0.995 29 R CB 0.015 30.314 30.300 -0.000 0.000 1.430 29 R HN 0.378 nan 8.270 nan 0.000 0.631 30 A N 2.095 124.933 122.820 0.030 0.000 2.010 30 A HA -0.120 4.200 4.320 0.000 0.000 0.204 30 A C 1.767 179.375 177.584 0.040 0.000 1.364 30 A CA 1.188 53.248 52.037 0.037 0.000 0.622 30 A CB -0.474 18.550 19.000 0.040 0.000 0.983 30 A HN 0.126 nan 8.150 nan 0.000 0.491 31 K N -0.292 120.128 120.400 0.034 0.000 2.209 31 K HA -0.156 4.164 4.320 0.000 0.000 0.204 31 K C 1.925 178.544 176.600 0.033 0.000 1.048 31 K CA 1.515 57.819 56.287 0.029 0.000 0.940 31 K CB -0.125 32.387 32.500 0.020 0.000 0.729 31 K HN 0.627 nan 8.250 nan 0.000 0.451 32 E N -0.178 120.044 120.200 0.038 0.000 2.160 32 E HA -0.204 4.146 4.350 0.000 0.000 0.195 32 E C 1.575 178.215 176.600 0.066 0.000 0.991 32 E CA 1.012 57.438 56.400 0.042 0.000 0.810 32 E CB -0.027 29.700 29.700 0.044 0.000 0.742 32 E HN 0.460 nan 8.360 nan 0.000 0.466 33 A N 0.611 123.491 122.820 0.100 0.000 1.930 33 A HA -0.068 4.252 4.320 0.000 0.000 0.215 33 A C 2.111 179.767 177.584 0.119 0.000 1.176 33 A CA 0.529 52.688 52.037 0.204 0.000 0.632 33 A CB -0.438 18.695 19.000 0.221 0.000 0.819 33 A HN 0.235 nan 8.150 nan 0.000 0.445 34 L N -0.385 120.876 121.223 0.064 0.000 2.013 34 L HA -0.269 4.071 4.340 0.000 0.000 0.212 34 L C 2.686 179.545 176.870 -0.018 0.000 1.073 34 L CA 1.935 56.790 54.840 0.024 0.000 0.753 34 L CB -0.613 41.456 42.059 0.017 0.000 0.890 34 L HN 0.493 nan 8.230 nan 0.000 0.432 35 E N 1.035 121.224 120.200 -0.019 0.000 2.021 35 E HA -0.238 4.112 4.350 0.000 0.000 0.200 35 E C 2.009 178.550 176.600 -0.099 0.000 1.015 35 E CA 1.616 57.990 56.400 -0.043 0.000 0.824 35 E CB -0.138 29.546 29.700 -0.026 0.000 0.762 35 E HN 0.119 nan 8.360 nan 0.000 0.454 36 K N -0.482 119.832 120.400 -0.143 0.000 2.442 36 K HA -0.073 4.247 4.320 0.000 0.000 0.200 36 K C 1.201 177.541 176.600 -0.433 0.000 1.045 36 K CA 1.505 57.600 56.287 -0.320 0.000 0.937 36 K CB -0.236 31.975 32.500 -0.481 0.000 0.757 36 K HN 0.260 nan 8.250 nan 0.000 0.474 37 T N -0.869 113.522 114.554 -0.272 0.000 3.091 37 T HA 0.180 4.530 4.350 0.000 0.000 0.277 37 T C 0.573 175.213 174.700 -0.099 0.000 0.996 37 T CA 0.184 62.167 62.100 -0.195 0.000 0.897 37 T CB 0.838 69.648 68.868 -0.095 0.000 1.109 37 T HN 0.314 nan 8.240 nan 0.000 0.534 38 G N 2.573 111.320 108.800 -0.089 0.000 2.386 38 G HA2 -0.235 3.725 3.960 0.000 0.000 0.295 38 G HA3 -0.235 3.725 3.960 0.000 0.000 0.295 38 G C -0.185 174.694 174.900 -0.035 0.000 0.979 38 G CA 0.117 45.184 45.100 -0.056 0.000 1.193 38 G HN 0.634 nan 8.290 nan 0.000 0.508 39 I N -0.233 120.322 120.570 -0.026 0.000 2.730 39 I HA 0.352 4.522 4.170 0.000 0.000 0.298 39 I C 0.128 176.239 176.117 -0.010 0.000 1.089 39 I CA -1.225 60.067 61.300 -0.014 0.000 1.041 39 I CB 1.980 39.978 38.000 -0.004 0.000 1.235 39 I HN 0.208 nan 8.210 nan 0.000 0.423 40 N N 5.093 123.788 118.700 -0.009 0.000 2.524 40 N HA 0.299 5.039 4.740 0.000 0.000 0.283 40 N C -2.090 173.417 175.510 -0.006 0.000 1.142 40 N CA -1.559 51.486 53.050 -0.008 0.000 0.984 40 N CB 2.230 40.712 38.487 -0.009 0.000 1.155 40 N HN 0.244 nan 8.380 nan 0.000 0.467 41 P HA 0.012 nan 4.420 nan 0.000 0.219 41 P C -0.035 177.258 177.300 -0.012 0.000 1.150 41 P CA 0.927 64.023 63.100 -0.006 0.000 0.814 41 P CB 0.090 31.787 31.700 -0.004 0.000 0.787 42 A N 0.114 122.927 122.820 -0.012 0.000 2.711 42 A HA 0.220 4.540 4.320 0.000 0.000 0.242 42 A C 0.668 178.243 177.584 -0.015 0.000 1.607 42 A CA 0.339 52.367 52.037 -0.015 0.000 1.370 42 A CB -1.672 17.321 19.000 -0.012 0.000 0.934 42 A HN 0.262 nan 8.150 nan 0.000 0.628 43 T N -3.041 111.503 114.554 -0.016 0.000 2.949 43 T HA 0.729 5.079 4.350 0.000 0.000 0.287 43 T C -0.211 174.478 174.700 -0.018 0.000 1.034 43 T CA -0.944 61.148 62.100 -0.014 0.000 1.018 43 T CB 1.382 70.244 68.868 -0.009 0.000 1.135 43 T HN 0.249 nan 8.240 nan 0.000 0.532 44 R N 0.002 120.493 120.500 -0.015 0.000 2.486 44 R HA 0.640 4.980 4.340 0.000 0.000 0.286 44 R C 0.899 177.191 176.300 -0.014 0.000 0.999 44 R CA -0.595 55.495 56.100 -0.017 0.000 0.993 44 R CB 0.775 31.067 30.300 -0.014 0.000 1.084 44 R HN 0.574 nan 8.270 nan 0.000 0.487 45 V N 4.085 123.989 119.914 -0.016 0.000 2.256 45 V HA -0.179 3.941 4.120 0.000 0.000 0.240 45 V C 2.138 178.230 176.094 -0.003 0.000 1.036 45 V CA 1.630 63.925 62.300 -0.009 0.000 1.008 45 V CB -0.583 31.234 31.823 -0.011 0.000 0.648 45 V HN 0.813 nan 8.190 nan 0.000 0.453 46 K N 1.092 121.490 120.400 -0.004 0.000 2.074 46 K HA -0.317 4.003 4.320 0.000 0.000 0.209 46 K C 1.806 178.406 176.600 -0.001 0.000 1.048 46 K CA 2.388 58.674 56.287 -0.001 0.000 0.926 46 K CB -1.364 31.135 32.500 -0.002 0.000 0.713 46 K HN 0.539 nan 8.250 nan 0.000 0.444 47 D N 1.510 121.908 120.400 -0.003 0.000 2.158 47 D HA -0.149 4.491 4.640 0.000 0.000 0.197 47 D C 0.456 176.755 176.300 -0.001 0.000 0.995 47 D CA 0.539 54.538 54.000 -0.003 0.000 0.846 47 D CB -0.057 40.740 40.800 -0.005 0.000 0.941 47 D HN 0.273 nan 8.370 nan 0.000 0.456 48 L N 2.620 123.842 121.223 -0.000 0.000 2.704 48 L HA 0.013 4.353 4.340 0.000 0.000 0.279 48 L C 0.779 177.651 176.870 0.004 0.000 1.147 48 L CA -0.299 54.542 54.840 0.002 0.000 0.994 48 L CB -0.165 41.897 42.059 0.005 0.000 1.332 48 L HN -0.099 nan 8.230 nan 0.000 0.471 49 T N 0.219 114.775 114.554 0.003 0.000 2.663 49 T HA -0.098 4.252 4.350 0.000 0.000 0.325 49 T C 1.308 176.011 174.700 0.005 0.000 1.059 49 T CA -0.418 61.684 62.100 0.003 0.000 1.039 49 T CB 0.813 69.682 68.868 0.002 0.000 0.996 49 T HN 0.590 nan 8.240 nan 0.000 0.539 50 E N 0.840 121.043 120.200 0.005 0.000 2.147 50 E HA -0.213 4.137 4.350 0.000 0.000 0.199 50 E C 2.162 178.766 176.600 0.007 0.000 1.005 50 E CA 1.753 58.157 56.400 0.006 0.000 0.810 50 E CB -0.817 28.886 29.700 0.005 0.000 0.736 50 E HN 0.680 nan 8.360 nan 0.000 0.460 51 A N 0.597 123.420 122.820 0.005 0.000 1.869 51 A HA -0.325 3.995 4.320 0.000 0.000 0.218 51 A C 2.130 179.718 177.584 0.008 0.000 1.203 51 A CA 2.341 54.381 52.037 0.005 0.000 0.638 51 A CB -0.959 18.043 19.000 0.003 0.000 0.831 51 A HN 0.386 nan 8.150 nan 0.000 0.450 52 E N -0.478 119.727 120.200 0.008 0.000 2.110 52 E HA -0.073 4.277 4.350 0.000 0.000 0.193 52 E C 1.859 178.470 176.600 0.018 0.000 0.988 52 E CA 1.098 57.505 56.400 0.011 0.000 0.804 52 E CB -0.402 29.303 29.700 0.009 0.000 0.745 52 E HN 0.370 nan 8.360 nan 0.000 0.458 53 V N 0.503 120.426 119.914 0.015 0.000 2.490 53 V HA -0.243 3.877 4.120 0.000 0.000 0.250 53 V C 2.157 178.263 176.094 0.019 0.000 1.061 53 V CA 1.246 63.556 62.300 0.017 0.000 1.064 53 V CB -0.522 31.308 31.823 0.012 0.000 0.670 53 V HN 0.153 nan 8.190 nan 0.000 0.461 54 V N 0.103 120.027 119.914 0.018 0.000 2.255 54 V HA -0.263 3.857 4.120 0.000 0.000 0.247 54 V C 2.701 178.815 176.094 0.033 0.000 1.051 54 V CA 1.986 64.297 62.300 0.020 0.000 1.018 54 V CB -0.838 30.994 31.823 0.015 0.000 0.641 54 V HN 0.462 nan 8.190 nan 0.000 0.445 55 R N 0.252 120.777 120.500 0.040 0.000 2.133 55 R HA -0.196 4.144 4.340 0.000 0.000 0.247 55 R C 2.174 178.543 176.300 0.114 0.000 1.151 55 R CA 1.874 58.016 56.100 0.069 0.000 0.971 55 R CB -0.918 29.413 30.300 0.052 0.000 0.866 55 R HN 0.562 nan 8.270 nan 0.000 0.447 56 L N -0.783 120.485 121.223 0.076 0.000 2.095 56 L HA 0.083 4.423 4.340 0.000 0.000 0.204 56 L C 2.679 179.555 176.870 0.010 0.000 1.080 56 L CA 0.824 55.697 54.840 0.054 0.000 0.759 56 L CB -0.610 41.469 42.059 0.034 0.000 0.914 56 L HN -0.000 nan 8.230 nan 0.000 0.439 57 R N 0.448 120.955 120.500 0.013 0.000 2.200 57 R HA -0.161 4.179 4.340 0.000 0.000 0.234 57 R C 1.758 178.054 176.300 -0.006 0.000 1.127 57 R CA 1.572 57.672 56.100 -0.000 0.000 0.989 57 R CB 0.116 30.420 30.300 0.006 0.000 0.869 57 R HN 0.567 nan 8.270 nan 0.000 0.459 58 E N -1.859 118.348 120.200 0.012 0.000 2.307 58 E HA -0.073 4.277 4.350 0.000 0.000 0.192 58 E C 1.396 178.001 176.600 0.009 0.000 0.967 58 E CA 0.223 56.631 56.400 0.013 0.000 1.042 58 E CB -0.476 29.245 29.700 0.035 0.000 1.126 58 E HN 0.173 nan 8.360 nan 0.000 0.484 59 Y N 2.770 123.046 120.300 -0.040 0.000 2.049 59 Y HA -0.253 4.297 4.550 0.000 0.000 0.277 59 Y C 2.149 178.009 175.900 -0.067 0.000 1.143 59 Y CA 1.521 59.589 58.100 -0.054 0.000 1.115 59 Y CB -0.705 37.727 38.460 -0.046 0.000 0.975 59 Y HN -0.187 nan 8.280 nan 0.000 0.487 60 V N 1.338 120.963 119.914 -0.482 0.000 2.255 60 V HA -0.311 3.809 4.120 0.000 0.000 0.247 60 V C 2.262 178.151 176.094 -0.342 0.000 1.051 60 V CA 2.404 64.391 62.300 -0.521 0.000 1.018 60 V CB -0.811 30.905 31.823 -0.178 0.000 0.641 60 V HN 0.459 nan 8.190 nan 0.000 0.445 61 E N 0.094 120.179 120.200 -0.191 0.000 2.331 61 E HA -0.210 4.140 4.350 0.000 0.000 0.199 61 E C 1.323 177.828 176.600 -0.158 0.000 1.008 61 E CA 0.572 56.893 56.400 -0.132 0.000 0.843 61 E CB -0.423 29.234 29.700 -0.071 0.000 0.761 61 E HN 0.661 nan 8.360 nan 0.000 0.507 62 N N 1.482 120.048 118.700 -0.225 0.000 3.210 62 N HA -0.031 4.709 4.740 0.000 0.000 0.314 62 N C -0.573 174.740 175.510 -0.328 0.000 1.291 62 N CA -0.166 52.748 53.050 -0.226 0.000 1.202 62 N CB 0.269 38.637 38.487 -0.199 0.000 1.475 62 N HN -0.081 nan 8.380 nan 0.000 0.554 63 T N -0.388 114.007 114.554 -0.265 0.000 2.944 63 T HA 0.243 4.593 4.350 0.000 0.000 0.284 63 T C 0.404 175.010 174.700 -0.157 0.000 1.010 63 T CA -0.661 61.267 62.100 -0.287 0.000 1.025 63 T CB 0.743 69.513 68.868 -0.163 0.000 1.079 63 T HN 0.212 nan 8.240 nan 0.000 0.516 64 W N 1.203 122.479 121.300 -0.040 0.000 1.678 64 W HA 0.364 5.024 4.660 0.000 0.000 0.534 64 W C 0.658 177.166 176.519 -0.019 0.000 2.110 64 W CA -0.480 56.851 57.345 -0.024 0.000 2.377 64 W CB -0.221 29.227 29.460 -0.019 0.000 2.106 64 W HN 0.454 nan 8.180 nan 0.000 0.814 65 K N 1.335 121.904 120.400 0.283 0.000 2.237 65 K HA 0.328 4.648 4.320 0.000 0.000 0.283 65 K C -1.011 175.662 176.600 0.122 0.000 1.080 65 K CA 0.546 56.915 56.287 0.137 0.000 0.965 65 K CB -0.831 31.716 32.500 0.078 0.000 1.098 65 K HN 0.245 nan 8.250 nan 0.000 0.434 66 L N 2.380 123.663 121.223 0.101 0.000 2.540 66 L HA 0.262 4.602 4.340 0.000 0.000 0.256 66 L C 0.717 177.635 176.870 0.081 0.000 1.001 66 L CA -0.897 53.993 54.840 0.082 0.000 0.843 66 L CB 1.677 43.784 42.059 0.079 0.000 1.436 66 L HN 0.601 nan 8.230 nan 0.000 0.410 67 E N 1.246 121.506 120.200 0.100 0.000 3.848 67 E HA -0.347 4.003 4.350 0.000 0.000 0.326 67 E C 1.251 177.951 176.600 0.167 0.000 1.382 67 E CA 2.633 59.150 56.400 0.195 0.000 1.859 67 E CB -1.039 28.754 29.700 0.155 0.000 1.665 67 E HN 1.039 nan 8.360 nan 0.000 0.299 68 G N 0.450 109.312 108.800 0.103 0.000 2.464 68 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 68 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 68 G C 1.467 176.395 174.900 0.046 0.000 1.138 68 G CA 1.067 46.204 45.100 0.062 0.000 0.793 68 G HN 0.512 nan 8.290 nan 0.000 0.539 69 E N -0.411 119.820 120.200 0.051 0.000 2.340 69 E HA 0.194 4.544 4.350 0.000 0.000 0.198 69 E C 2.009 178.637 176.600 0.047 0.000 0.961 69 E CA -0.354 56.072 56.400 0.043 0.000 0.905 69 E CB -0.012 29.714 29.700 0.044 0.000 0.884 69 E HN 0.300 nan 8.360 nan 0.000 0.491 70 L N 1.479 122.740 121.223 0.062 0.000 2.642 70 L HA -0.004 4.336 4.340 0.000 0.000 0.236 70 L C 1.464 178.364 176.870 0.051 0.000 1.169 70 L CA 0.420 55.296 54.840 0.060 0.000 0.851 70 L CB -0.086 42.018 42.059 0.075 0.000 0.968 70 L HN 0.084 nan 8.230 nan 0.000 0.453 71 R N -0.372 120.154 120.500 0.044 0.000 2.343 71 R HA 0.022 4.362 4.340 0.000 0.000 0.202 71 R C 1.113 177.422 176.300 0.015 0.000 1.023 71 R CA 0.570 56.685 56.100 0.025 0.000 1.084 71 R CB -0.140 30.167 30.300 0.013 0.000 0.956 71 R HN 0.264 nan 8.270 nan 0.000 0.478 72 A N 0.547 123.378 122.820 0.019 0.000 2.589 72 A HA 0.110 4.430 4.320 0.000 0.000 0.283 72 A C 0.875 178.465 177.584 0.009 0.000 1.187 72 A CA -0.274 51.770 52.037 0.012 0.000 0.957 72 A CB 0.439 19.447 19.000 0.014 0.000 1.175 72 A HN 0.282 nan 8.150 nan 0.000 0.532 73 E N -0.791 119.416 120.200 0.012 0.000 2.671 73 E HA 0.079 4.429 4.350 0.000 0.000 0.204 73 E C 0.500 177.104 176.600 0.006 0.000 0.940 73 E CA 0.424 56.828 56.400 0.006 0.000 1.328 73 E CB 0.512 30.216 29.700 0.007 0.000 1.214 73 E HN 0.115 nan 8.360 nan 0.000 0.624 74 V N 1.045 120.967 119.914 0.013 0.000 2.370 74 V HA -0.283 3.837 4.120 0.000 0.000 0.252 74 V C 2.248 178.339 176.094 -0.004 0.000 1.068 74 V CA 2.483 64.792 62.300 0.015 0.000 1.061 74 V CB -0.521 31.311 31.823 0.014 0.000 0.656 74 V HN 0.407 nan 8.190 nan 0.000 0.455 75 A N -1.122 121.691 122.820 -0.013 0.000 2.085 75 A HA 0.447 4.767 4.320 0.000 0.000 0.208 75 A C 2.266 179.833 177.584 -0.028 0.000 1.191 75 A CA 0.968 52.988 52.037 -0.028 0.000 0.799 75 A CB -0.349 18.634 19.000 -0.029 0.000 0.877 75 A HN 0.482 nan 8.150 nan 0.000 0.473 76 A N 0.847 123.656 122.820 -0.017 0.000 1.978 76 A HA -0.199 4.121 4.320 0.000 0.000 0.220 76 A C 1.753 179.327 177.584 -0.017 0.000 1.170 76 A CA 1.604 53.632 52.037 -0.015 0.000 0.636 76 A CB -0.682 18.313 19.000 -0.009 0.000 0.810 76 A HN 0.508 nan 8.150 nan 0.000 0.448 77 N N -0.363 118.328 118.700 -0.016 0.000 2.430 77 N HA -0.101 4.639 4.740 0.000 0.000 0.186 77 N C 1.120 176.617 175.510 -0.021 0.000 1.032 77 N CA 1.549 54.590 53.050 -0.016 0.000 0.893 77 N CB -0.142 38.338 38.487 -0.012 0.000 0.957 77 N HN 0.663 nan 8.380 nan 0.000 0.442 78 I N -0.927 119.622 120.570 -0.035 0.000 4.439 78 I HA 0.024 4.194 4.170 0.000 0.000 0.331 78 I C 1.822 177.910 176.117 -0.049 0.000 1.345 78 I CA -0.151 61.117 61.300 -0.053 0.000 1.193 78 I CB 0.262 38.192 38.000 -0.117 0.000 1.221 78 I HN -0.150 nan 8.210 nan 0.000 0.429 79 K N 2.839 123.218 120.400 -0.035 0.000 2.113 79 K HA -0.169 4.151 4.320 0.000 0.000 0.208 79 K C 1.988 178.586 176.600 -0.005 0.000 1.047 79 K CA 1.552 57.825 56.287 -0.023 0.000 0.928 79 K CB 0.058 32.548 32.500 -0.017 0.000 0.716 79 K HN 0.279 nan 8.250 nan 0.000 0.446 80 R N 1.363 121.864 120.500 0.001 0.000 2.335 80 R HA 0.011 4.351 4.340 0.000 0.000 0.223 80 R C 0.671 176.990 176.300 0.031 0.000 0.940 80 R CA 0.287 56.394 56.100 0.012 0.000 1.086 80 R CB -0.382 29.922 30.300 0.006 0.000 1.073 80 R HN 0.353 nan 8.270 nan 0.000 0.504 81 L N -4.258 116.994 121.223 0.049 0.000 3.293 81 L HA 0.469 4.809 4.340 0.000 0.000 0.345 81 L C 0.373 177.390 176.870 0.244 0.000 1.311 81 L CA -0.401 54.506 54.840 0.112 0.000 0.846 81 L CB 0.949 43.070 42.059 0.104 0.000 1.293 81 L HN -0.156 nan 8.230 nan 0.000 0.601 82 M N -0.103 119.607 119.600 0.183 0.000 2.818 82 M HA 0.313 4.793 4.480 0.000 0.000 0.207 82 M C 0.204 176.650 176.300 0.244 0.000 1.874 82 M CA 0.927 56.415 55.300 0.313 0.000 1.238 82 M CB 0.432 32.990 32.600 -0.070 0.000 1.287 82 M HN 0.292 nan 8.290 nan 0.000 0.592 83 D N 2.752 123.211 120.400 0.098 0.000 2.387 83 D HA 0.121 4.761 4.640 0.000 0.000 0.257 83 D C 0.383 176.714 176.300 0.051 0.000 1.198 83 D CA 0.436 54.472 54.000 0.061 0.000 0.945 83 D CB -0.460 40.359 40.800 0.031 0.000 0.907 83 D HN 0.493 nan 8.370 nan 0.000 0.518 84 I N -5.810 114.750 120.570 -0.016 0.000 3.095 84 I HA 0.463 4.633 4.170 0.000 0.000 0.310 84 I C 1.125 177.231 176.117 -0.018 0.000 1.196 84 I CA -1.275 60.019 61.300 -0.010 0.000 0.985 84 I CB 1.649 39.650 38.000 0.000 0.000 1.250 84 I HN -0.268 nan 8.210 nan 0.000 0.446 85 G N 1.718 110.515 108.800 -0.006 0.000 2.843 85 G HA2 -0.099 3.861 3.960 0.000 0.000 0.205 85 G HA3 -0.099 3.861 3.960 0.000 0.000 0.205 85 G C 0.656 175.562 174.900 0.010 0.000 1.160 85 G CA 0.190 45.289 45.100 -0.001 0.000 0.819 85 G HN 0.779 nan 8.290 nan 0.000 0.516 86 C N 0.616 119.918 119.300 0.003 0.000 2.378 86 C HA -0.055 4.405 4.460 0.000 0.000 0.395 86 C C 2.009 177.017 174.990 0.031 0.000 1.476 86 C CA -0.224 58.807 59.018 0.022 0.000 1.541 86 C CB -0.816 26.920 27.740 -0.006 0.000 2.524 86 C HN 0.629 nan 8.230 nan 0.000 0.595 87 Y N 5.023 125.308 120.300 -0.025 0.000 2.114 87 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 87 Y C 2.345 178.228 175.900 -0.029 0.000 1.165 87 Y CA 2.393 60.479 58.100 -0.023 0.000 1.148 87 Y CB -0.384 38.066 38.460 -0.016 0.000 0.972 87 Y HN 0.793 nan 8.280 nan 0.000 0.504 88 R N 0.918 121.192 120.500 -0.377 0.000 2.189 88 R HA 0.019 4.359 4.340 0.000 0.000 0.223 88 R C 1.605 177.721 176.300 -0.308 0.000 1.092 88 R CA 0.429 56.257 56.100 -0.453 0.000 0.989 88 R CB -0.826 29.370 30.300 -0.175 0.000 0.876 88 R HN 0.455 nan 8.270 nan 0.000 0.457 89 G N 0.143 108.811 108.800 -0.221 0.000 2.771 89 G HA2 0.089 4.049 3.960 0.000 0.000 0.242 89 G HA3 0.089 4.049 3.960 0.000 0.000 0.242 89 G C 0.542 175.303 174.900 -0.232 0.000 1.233 89 G CA -0.006 44.956 45.100 -0.230 0.000 0.858 89 G HN 0.339 nan 8.290 nan 0.000 0.591 90 L N -2.007 119.063 121.223 -0.256 0.000 2.231 90 L HA -0.203 4.137 4.340 0.000 0.000 0.470 90 L C 2.208 179.004 176.870 -0.123 0.000 0.724 90 L CA 1.584 56.337 54.840 -0.146 0.000 3.325 90 L CB -0.825 41.156 42.059 -0.130 0.000 0.572 90 L HN 0.516 nan 8.230 nan 0.000 0.798 91 R N 0.582 120.970 120.500 -0.188 0.000 2.328 91 R HA 0.080 4.420 4.340 0.000 0.000 0.206 91 R C 1.125 177.503 176.300 0.131 0.000 0.990 91 R CA 0.675 56.740 56.100 -0.058 0.000 1.085 91 R CB -0.373 29.888 30.300 -0.065 0.000 0.998 91 R HN 0.615 nan 8.270 nan 0.000 0.484 92 H N 0.004 119.058 119.070 -0.028 0.000 2.367 92 H HA 0.250 4.806 4.556 0.000 0.000 0.304 92 H C 1.878 177.195 175.328 -0.017 0.000 1.023 92 H CA 0.139 56.175 56.048 -0.021 0.000 1.342 92 H CB 0.098 29.848 29.762 -0.019 0.000 1.486 92 H HN -0.098 nan 8.280 nan 0.000 0.596 93 R N 0.994 121.564 120.500 0.117 0.000 2.139 93 R HA -0.033 4.307 4.340 0.000 0.000 0.243 93 R C 1.368 177.689 176.300 0.035 0.000 1.145 93 R CA 0.830 56.962 56.100 0.053 0.000 0.976 93 R CB 0.041 30.354 30.300 0.022 0.000 0.866 93 R HN 0.199 nan 8.270 nan 0.000 0.449 94 R N -0.799 119.720 120.500 0.031 0.000 2.397 94 R HA 0.124 4.464 4.340 0.000 0.000 0.241 94 R C 0.759 177.074 176.300 0.025 0.000 0.914 94 R CA 0.532 56.643 56.100 0.018 0.000 1.071 94 R CB 0.258 30.558 30.300 0.001 0.000 1.116 94 R HN 0.380 nan 8.270 nan 0.000 0.524 95 G N 2.192 111.022 108.800 0.050 0.000 2.283 95 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 95 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 95 G C 0.134 175.054 174.900 0.033 0.000 1.029 95 G CA 0.546 45.673 45.100 0.044 0.000 0.840 95 G HN 0.198 nan 8.290 nan 0.000 0.505 96 L N 0.084 121.326 121.223 0.032 0.000 2.400 96 L HA 0.540 4.880 4.340 0.000 0.000 0.264 96 L C -1.466 175.413 176.870 0.016 0.000 1.061 96 L CA -2.729 52.119 54.840 0.012 0.000 0.799 96 L CB 0.742 42.797 42.059 -0.006 0.000 1.240 96 L HN -0.115 nan 8.230 nan 0.000 0.461 97 P HA -0.057 nan 4.420 nan 0.000 0.261 97 P C -0.449 176.842 177.300 -0.016 0.000 1.173 97 P CA 0.195 63.294 63.100 -0.001 0.000 0.760 97 P CB 0.493 32.189 31.700 -0.008 0.000 0.783 98 V N 4.202 124.119 119.914 0.005 0.000 2.435 98 V HA 0.412 4.532 4.120 0.000 0.000 0.263 98 V C 0.698 176.776 176.094 -0.027 0.000 1.087 98 V CA -0.008 62.285 62.300 -0.012 0.000 1.253 98 V CB -0.878 31.005 31.823 0.100 0.000 1.462 98 V HN 0.568 nan 8.190 nan 0.000 0.547 99 R N 1.676 122.143 120.500 -0.055 0.000 3.118 99 R HA 0.403 4.743 4.340 0.000 0.000 0.215 99 R C 0.457 176.750 176.300 -0.011 0.000 1.651 99 R CA -0.035 56.049 56.100 -0.027 0.000 1.020 99 R CB 1.056 31.360 30.300 0.008 0.000 1.526 99 R HN 0.808 nan 8.270 nan 0.000 0.485 100 G N 2.786 111.563 108.800 -0.039 0.000 2.256 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 100 G C -0.327 174.621 174.900 0.081 0.000 0.485 100 G CA 0.702 45.865 45.100 0.105 0.000 1.003 100 G HN 0.470 nan 8.290 nan 0.000 0.360 101 Q N -0.560 119.268 119.800 0.047 0.000 2.975 101 Q HA 0.488 4.828 4.340 0.000 0.000 0.324 101 Q C 0.304 176.320 176.000 0.027 0.000 0.830 101 Q CA -0.571 55.256 55.803 0.041 0.000 0.818 101 Q CB 0.654 29.402 28.738 0.017 0.000 1.440 101 Q HN 0.835 nan 8.270 nan 0.000 0.475 102 R N -1.110 119.403 120.500 0.022 0.000 2.527 102 R HA 0.746 5.086 4.340 0.000 0.000 0.243 102 R C 0.380 176.680 176.300 0.001 0.000 1.206 102 R CA 0.162 56.272 56.100 0.016 0.000 1.134 102 R CB 0.292 30.603 30.300 0.019 0.000 1.347 102 R HN 0.832 nan 8.270 nan 0.000 0.580 103 T N -4.191 110.363 114.554 -0.000 0.000 3.010 103 T HA 0.081 4.431 4.350 0.000 0.000 0.252 103 T C 1.814 176.513 174.700 -0.001 0.000 0.963 103 T CA -0.348 61.749 62.100 -0.006 0.000 0.952 103 T CB -0.043 68.817 68.868 -0.012 0.000 1.182 103 T HN 0.549 nan 8.240 nan 0.000 0.495 104 R N 2.390 122.892 120.500 0.002 0.000 2.083 104 R HA -0.029 4.311 4.340 0.000 0.000 0.237 104 R C 0.740 177.041 176.300 0.003 0.000 1.137 104 R CA 2.074 58.175 56.100 0.003 0.000 0.951 104 R CB -0.282 30.021 30.300 0.005 0.000 0.851 104 R HN 0.668 nan 8.270 nan 0.000 0.434 105 T N -4.571 109.986 114.554 0.004 0.000 2.681 105 T HA 0.257 4.607 4.350 0.000 0.000 0.296 105 T C -0.490 174.214 174.700 0.006 0.000 1.157 105 T CA -0.414 61.689 62.100 0.005 0.000 1.025 105 T CB 1.130 70.001 68.868 0.005 0.000 1.441 105 T HN 0.282 nan 8.240 nan 0.000 0.504 106 N N -0.236 118.468 118.700 0.006 0.000 2.721 106 N HA -0.074 4.666 4.740 0.000 0.000 0.249 106 N C 0.135 175.649 175.510 0.006 0.000 1.072 106 N CA 1.205 54.259 53.050 0.008 0.000 0.710 106 N CB -1.371 37.122 38.487 0.010 0.000 0.993 106 N HN 1.270 nan 8.380 nan 0.000 0.547 107 A N -1.440 121.382 122.820 0.004 0.000 2.378 107 A HA 0.165 4.485 4.320 0.000 0.000 0.213 107 A C 1.147 178.732 177.584 0.001 0.000 1.712 107 A CA -0.438 51.600 52.037 0.002 0.000 1.308 107 A CB 0.412 19.411 19.000 -0.002 0.000 1.006 107 A HN 0.089 nan 8.150 nan 0.000 0.466 108 R N 0.583 121.084 120.500 0.002 0.000 2.377 108 R HA -0.082 4.258 4.340 0.000 0.000 0.207 108 R C 1.906 178.208 176.300 0.002 0.000 1.075 108 R CA 1.296 57.397 56.100 0.002 0.000 1.035 108 R CB -1.306 28.995 30.300 0.002 0.000 0.857 108 R HN 0.699 nan 8.270 nan 0.000 0.475 109 T N 0.166 114.721 114.554 0.003 0.000 2.643 109 T HA -0.178 4.172 4.350 0.000 0.000 0.264 109 T C 1.728 176.429 174.700 0.002 0.000 1.045 109 T CA 1.478 63.580 62.100 0.003 0.000 1.155 109 T CB 0.247 69.118 68.868 0.004 0.000 0.863 109 T HN 0.211 nan 8.240 nan 0.000 0.420 110 R N 1.022 121.523 120.500 0.002 0.000 2.041 110 R HA 0.354 4.694 4.340 0.000 0.000 0.221 110 R C 1.203 177.504 176.300 0.002 0.000 1.196 110 R CA 0.470 56.572 56.100 0.003 0.000 0.969 110 R CB -0.406 29.897 30.300 0.005 0.000 0.858 110 R HN 0.303 nan 8.270 nan 0.000 0.444 111 K N 1.609 122.009 120.400 0.000 0.000 2.402 111 K HA 0.076 4.396 4.320 0.000 0.000 0.279 111 K C -0.602 175.997 176.600 -0.000 0.000 1.082 111 K CA 0.910 57.197 56.287 -0.001 0.000 1.080 111 K CB -0.421 32.078 32.500 -0.003 0.000 0.899 111 K HN 0.490 nan 8.250 nan 0.000 0.469 112 G N 5.028 113.828 108.800 -0.000 0.000 3.138 112 G HA2 -0.162 3.798 3.960 0.000 0.000 0.685 112 G HA3 -0.162 3.798 3.960 0.000 0.000 0.685 112 G C -2.365 172.536 174.900 0.000 0.000 0.995 112 G CA -0.681 44.419 45.100 0.000 0.000 0.849 112 G HN 0.499 nan 8.290 nan 0.000 0.537 113 P HA 0.092 nan 4.420 nan 0.000 0.203 113 P C 1.521 178.821 177.300 0.001 0.000 1.202 113 P CA 1.663 64.763 63.100 0.000 0.000 0.917 113 P CB 0.221 31.921 31.700 -0.000 0.000 0.750 114 R N -2.912 117.589 120.500 0.001 0.000 2.359 114 R HA 0.121 4.461 4.340 0.000 0.000 0.242 114 R C -0.409 175.891 176.300 0.001 0.000 0.809 114 R CA -0.036 56.065 56.100 0.001 0.000 1.067 114 R CB 0.462 30.763 30.300 0.001 0.000 1.693 114 R HN 0.015 nan 8.270 nan 0.000 0.451 115 K N 2.003 122.403 120.400 0.001 0.000 2.472 115 K HA 0.043 4.363 4.320 0.000 0.000 0.280 115 K C -0.463 176.138 176.600 0.001 0.000 1.028 115 K CA 0.603 56.890 56.287 0.000 0.000 1.045 115 K CB 0.614 33.114 32.500 0.000 0.000 0.902 115 K HN -0.045 nan 8.250 nan 0.000 0.478 116 T N 3.009 117.563 114.554 0.001 0.000 2.738 116 T HA 0.011 4.361 4.350 0.000 0.000 0.277 116 T C 0.450 175.150 174.700 0.001 0.000 0.981 116 T CA -0.332 61.769 62.100 0.001 0.000 1.211 116 T CB -0.156 68.712 68.868 0.001 0.000 0.932 116 T HN 0.192 nan 8.240 nan 0.000 0.522 117 V N 2.901 122.815 119.914 0.001 0.000 2.775 117 V HA 0.396 4.516 4.120 0.000 0.000 0.299 117 V C 0.951 177.046 176.094 0.001 0.000 1.062 117 V CA -1.160 61.141 62.300 0.001 0.000 1.063 117 V CB 0.867 32.690 31.823 0.001 0.000 0.994 117 V HN 1.007 nan 8.190 nan 0.000 0.483 118 A N 3.684 126.505 122.820 0.001 0.000 2.500 118 A HA 0.450 4.770 4.320 0.000 0.000 0.285 118 A C 1.013 178.597 177.584 0.001 0.000 1.183 118 A CA 0.333 52.371 52.037 0.001 0.000 0.851 118 A CB -0.892 18.108 19.000 0.000 0.000 1.091 118 A HN 1.191 nan 8.150 nan 0.000 0.521 119 G N 2.214 111.014 108.800 0.001 0.000 2.353 119 G HA2 0.313 4.273 3.960 0.000 0.000 0.239 119 G HA3 0.313 4.273 3.960 0.000 0.000 0.239 119 G C 0.311 175.212 174.900 0.001 0.000 1.295 119 G CA -0.241 44.860 45.100 0.001 0.000 0.884 119 G HN 0.851 nan 8.290 nan 0.000 0.537 120 K N 0.665 121.065 120.400 0.001 0.000 2.518 120 K HA 0.035 4.355 4.320 0.000 0.000 0.276 120 K C 1.294 177.894 176.600 0.001 0.000 0.974 120 K CA 0.545 56.832 56.287 0.001 0.000 0.986 120 K CB 0.685 33.186 32.500 0.001 0.000 0.901 120 K HN 0.591 nan 8.250 nan 0.000 0.497 121 K N 1.859 122.259 120.400 0.001 0.000 2.309 121 K HA 0.091 4.411 4.320 0.000 0.000 0.210 121 K C -0.183 176.417 176.600 0.001 0.000 1.114 121 K CA 0.216 56.504 56.287 0.001 0.000 0.912 121 K CB 0.298 32.798 32.500 0.001 0.000 1.198 121 K HN 0.366 nan 8.250 nan 0.000 0.471 122 K N 1.100 121.501 120.400 0.001 0.000 2.499 122 K HA 0.412 4.732 4.320 0.000 0.000 0.215 122 K C -1.965 174.636 176.600 0.001 0.000 1.041 122 K CA -0.251 56.037 56.287 0.001 0.000 1.031 122 K CB 1.336 33.837 32.500 0.001 0.000 1.479 122 K HN 0.263 nan 8.250 nan 0.000 0.518 123 A N 3.930 126.751 122.820 0.001 0.000 1.715 123 A HA 0.194 4.514 4.320 0.000 0.000 0.273 123 A C -2.668 174.917 177.584 0.002 0.000 1.136 123 A CA -0.978 51.059 52.037 0.001 0.000 0.907 123 A CB -0.167 18.834 19.000 0.001 0.000 1.152 123 A HN 0.557 nan 8.150 nan 0.000 0.375 124 P HA -0.130 nan 4.420 nan 0.000 0.249 124 P C 0.580 177.881 177.300 0.002 0.000 1.084 124 P CA 1.078 64.179 63.100 0.002 0.000 0.773 124 P CB 0.173 31.875 31.700 0.002 0.000 0.666 125 R N 1.690 122.191 120.500 0.002 0.000 2.586 125 R HA 0.391 4.731 4.340 0.000 0.000 0.306 125 R C 0.410 176.712 176.300 0.002 0.000 1.079 125 R CA -0.116 55.986 56.100 0.002 0.000 1.083 125 R CB 0.341 30.642 30.300 0.002 0.000 1.306 125 R HN 0.272 nan 8.270 nan 0.000 0.567 126 K N 0.000 120.401 120.400 0.002 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.288 56.287 0.002 0.000 0.838 126 K CB 0.000 32.501 32.500 0.002 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543