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 1yl4_1_P 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.659 121.167 120.500 0.014 0.000 4.218 3 R HA 0.093 4.433 4.340 0.000 0.000 0.208 3 R C -0.320 175.991 176.300 0.018 0.000 2.100 3 R CA 0.111 56.221 56.100 0.016 0.000 1.727 3 R CB -1.062 29.246 30.300 0.015 0.000 1.186 3 R HN 0.532 nan 8.270 nan 0.000 0.645 4 I N 1.921 122.501 120.570 0.018 0.000 3.641 4 I HA -0.282 3.888 4.170 0.000 0.000 0.321 4 I C 1.279 177.410 176.117 0.023 0.000 1.145 4 I CA 0.690 62.001 61.300 0.019 0.000 2.239 4 I CB -0.705 37.304 38.000 0.014 0.000 1.737 4 I HN 0.494 nan 8.210 nan 0.000 1.081 5 A N 4.090 126.924 122.820 0.024 0.000 3.367 5 A HA -0.201 4.119 4.320 0.000 0.000 0.270 5 A C 0.937 178.538 177.584 0.029 0.000 1.135 5 A CA 1.146 53.199 52.037 0.026 0.000 0.990 5 A CB -1.888 17.129 19.000 0.029 0.000 1.026 5 A HN 1.415 nan 8.150 nan 0.000 0.763 6 G N -2.104 106.713 108.800 0.028 0.000 1.959 6 G HA2 0.521 4.481 3.960 0.000 0.000 0.289 6 G HA3 0.521 4.481 3.960 0.000 0.000 0.289 6 G C -0.086 174.833 174.900 0.032 0.000 1.705 6 G CA 0.179 45.298 45.100 0.033 0.000 0.913 6 G HN 1.885 nan 8.290 nan 0.000 0.686 7 V N -0.473 119.458 119.914 0.030 0.000 3.167 7 V HA 0.041 4.161 4.120 0.000 0.000 0.220 7 V C -0.049 176.066 176.094 0.035 0.000 1.002 7 V CA 0.581 62.898 62.300 0.029 0.000 1.166 7 V CB -0.727 31.113 31.823 0.029 0.000 0.923 7 V HN 0.575 nan 8.190 nan 0.000 0.514 8 E N 4.216 124.432 120.200 0.027 0.000 2.183 8 E HA 0.434 4.784 4.350 0.000 0.000 0.250 8 E C -0.112 176.492 176.600 0.007 0.000 0.901 8 E CA -0.543 55.870 56.400 0.022 0.000 0.741 8 E CB 1.662 31.368 29.700 0.010 0.000 1.182 8 E HN 0.850 nan 8.360 nan 0.000 0.425 9 I N 0.149 120.727 120.570 0.014 0.000 3.531 9 I HA 0.213 4.383 4.170 0.000 0.000 0.341 9 I C -2.099 174.017 176.117 -0.002 0.000 1.550 9 I CA -2.241 59.062 61.300 0.005 0.000 1.087 9 I CB -0.198 37.810 38.000 0.014 0.000 1.408 9 I HN -0.015 nan 8.210 nan 0.000 0.484 10 P HA 0.004 nan 4.420 nan 0.000 0.250 10 P C 0.683 177.947 177.300 -0.061 0.000 1.198 10 P CA 0.200 63.259 63.100 -0.067 0.000 1.118 10 P CB 0.758 32.292 31.700 -0.277 0.000 1.208 11 R N 4.051 124.544 120.500 -0.013 0.000 0.828 11 R HA -0.133 4.207 4.340 0.000 0.000 0.058 11 R C 1.948 178.238 176.300 -0.015 0.000 0.432 11 R CA 1.190 57.285 56.100 -0.008 0.000 2.121 11 R CB -1.365 28.941 30.300 0.009 0.000 0.470 11 R HN 0.271 nan 8.270 nan 0.000 0.799 12 N N 0.906 119.605 118.700 -0.002 0.000 2.655 12 N HA -0.178 4.562 4.740 0.000 0.000 0.204 12 N C -0.768 174.735 175.510 -0.011 0.000 1.089 12 N CA 1.070 54.119 53.050 -0.003 0.000 0.946 12 N CB -0.022 38.469 38.487 0.008 0.000 0.956 12 N HN 0.227 nan 8.380 nan 0.000 0.454 13 K N 0.885 121.268 120.400 -0.028 0.000 2.138 13 K HA 0.222 4.542 4.320 0.000 0.000 0.263 13 K C 0.317 176.878 176.600 -0.066 0.000 0.965 13 K CA -0.806 55.452 56.287 -0.048 0.000 0.868 13 K CB 1.654 34.107 32.500 -0.079 0.000 1.083 13 K HN 0.169 nan 8.250 nan 0.000 0.443 14 R N 0.617 121.082 120.500 -0.057 0.000 3.016 14 R HA -0.030 4.310 4.340 0.000 0.000 0.285 14 R C 0.978 177.234 176.300 -0.073 0.000 1.041 14 R CA -0.616 55.451 56.100 -0.054 0.000 1.196 14 R CB -0.455 29.819 30.300 -0.043 0.000 1.160 14 R HN 0.259 nan 8.270 nan 0.000 0.530 15 V N 0.973 120.853 119.914 -0.056 0.000 2.223 15 V HA -0.397 3.723 4.120 0.000 0.000 0.253 15 V C 2.305 178.349 176.094 -0.083 0.000 1.061 15 V CA 2.526 64.793 62.300 -0.055 0.000 1.035 15 V CB -1.146 30.657 31.823 -0.034 0.000 0.653 15 V HN 1.055 nan 8.190 nan 0.000 0.454 16 D N 0.968 121.321 120.400 -0.078 0.000 2.081 16 D HA -0.164 4.476 4.640 0.000 0.000 0.194 16 D C 1.973 178.184 176.300 -0.148 0.000 0.986 16 D CA 2.090 56.032 54.000 -0.098 0.000 0.837 16 D CB -1.216 39.542 40.800 -0.071 0.000 0.985 16 D HN 0.265 nan 8.370 nan 0.000 0.448 17 V N 1.318 121.157 119.914 -0.125 0.000 2.418 17 V HA -0.297 3.823 4.120 0.000 0.000 0.258 17 V C 2.662 178.549 176.094 -0.345 0.000 1.088 17 V CA 2.250 64.464 62.300 -0.142 0.000 1.091 17 V CB -1.280 30.497 31.823 -0.076 0.000 0.669 17 V HN 0.548 nan 8.190 nan 0.000 0.461 18 A N 0.971 123.583 122.820 -0.347 0.000 1.838 18 A HA -0.031 4.288 4.320 0.000 0.000 0.215 18 A C 2.112 179.353 177.584 -0.572 0.000 1.273 18 A CA 1.552 53.288 52.037 -0.501 0.000 0.602 18 A CB -0.782 18.067 19.000 -0.251 0.000 0.934 18 A HN 0.534 nan 8.150 nan 0.000 0.461 19 L N -1.087 119.961 121.223 -0.292 0.000 2.085 19 L HA -0.236 4.104 4.340 0.000 0.000 0.218 19 L C 2.004 178.762 176.870 -0.187 0.000 1.080 19 L CA 2.760 57.484 54.840 -0.193 0.000 0.776 19 L CB -2.293 39.697 42.059 -0.115 0.000 0.891 19 L HN 0.249 nan 8.230 nan 0.000 0.437 20 T N -0.853 113.577 114.554 -0.206 0.000 2.918 20 T HA -0.184 4.166 4.350 0.000 0.000 0.271 20 T C 1.488 176.242 174.700 0.090 0.000 1.104 20 T CA 1.538 63.588 62.100 -0.084 0.000 1.114 20 T CB -0.620 68.221 68.868 -0.045 0.000 0.855 20 T HN 0.572 nan 8.240 nan 0.000 0.518 21 Y N 0.277 120.540 120.300 -0.062 0.000 2.616 21 Y HA 0.160 4.710 4.550 0.000 0.000 0.296 21 Y C 0.981 176.852 175.900 -0.048 0.000 1.154 21 Y CA -0.607 57.461 58.100 -0.054 0.000 1.325 21 Y CB -0.297 38.144 38.460 -0.031 0.000 1.007 21 Y HN 0.214 nan 8.280 nan 0.000 0.542 22 I N 0.276 120.899 120.570 0.089 0.000 2.529 22 I HA -0.113 4.057 4.170 0.000 0.000 0.284 22 I C 0.036 176.170 176.117 0.027 0.000 1.082 22 I CA -0.430 60.907 61.300 0.061 0.000 1.406 22 I CB 0.318 38.336 38.000 0.028 0.000 1.405 22 I HN 0.054 nan 8.210 nan 0.000 0.548 23 Y N 5.018 125.330 120.300 0.019 0.000 2.677 23 Y HA 0.243 4.793 4.550 0.000 0.000 0.335 23 Y C 1.161 177.061 175.900 -0.001 0.000 1.162 23 Y CA 1.457 59.563 58.100 0.009 0.000 1.483 23 Y CB 0.294 38.761 38.460 0.012 0.000 1.209 23 Y HN 0.825 nan 8.280 nan 0.000 0.528 24 G N 4.760 113.501 108.800 -0.098 0.000 2.284 24 G HA2 -0.212 3.748 3.960 0.000 0.000 0.201 24 G HA3 -0.212 3.748 3.960 0.000 0.000 0.201 24 G C -0.183 174.600 174.900 -0.196 0.000 0.998 24 G CA -0.090 44.997 45.100 -0.022 0.000 0.651 24 G HN 0.583 nan 8.290 nan 0.000 0.489 25 I N 1.625 122.085 120.570 -0.183 0.000 2.336 25 I HA 0.658 4.828 4.170 0.000 0.000 0.292 25 I C 0.787 176.798 176.117 -0.177 0.000 0.991 25 I CA -0.044 61.131 61.300 -0.208 0.000 1.227 25 I CB 1.234 39.149 38.000 -0.141 0.000 1.366 25 I HN 0.403 nan 8.210 nan 0.000 0.466 26 G N 5.065 113.742 108.800 -0.204 0.000 2.488 26 G HA2 0.221 4.181 3.960 0.000 0.000 0.301 26 G HA3 0.221 4.181 3.960 0.000 0.000 0.301 26 G C -1.403 173.405 174.900 -0.153 0.000 1.339 26 G CA -0.889 44.124 45.100 -0.144 0.000 0.803 26 G HN 0.409 nan 8.290 nan 0.000 0.482 27 K N 0.488 120.828 120.400 -0.101 0.000 2.419 27 K HA 0.401 4.721 4.320 0.000 0.000 0.282 27 K C 0.817 177.361 176.600 -0.094 0.000 1.056 27 K CA 1.203 57.439 56.287 -0.084 0.000 1.035 27 K CB 0.873 33.344 32.500 -0.048 0.000 0.921 27 K HN 1.434 nan 8.250 nan 0.000 0.472 28 A N 3.354 126.110 122.820 -0.107 0.000 3.264 28 A HA -0.151 4.169 4.320 0.000 0.000 0.197 28 A C 1.467 178.924 177.584 -0.210 0.000 1.144 28 A CA -0.121 51.865 52.037 -0.086 0.000 1.539 28 A CB -0.789 18.178 19.000 -0.056 0.000 0.876 28 A HN 0.691 nan 8.150 nan 0.000 0.498 29 R N 0.421 120.645 120.500 -0.461 0.000 2.062 29 R HA 0.214 4.554 4.340 0.000 0.000 0.226 29 R C 2.532 178.551 176.300 -0.467 0.000 1.125 29 R CA 1.458 56.970 56.100 -0.979 0.000 0.966 29 R CB -0.470 29.121 30.300 -1.181 0.000 0.861 29 R HN 0.807 nan 8.270 nan 0.000 0.433 30 A N 1.796 124.449 122.820 -0.279 0.000 1.908 30 A HA -0.224 4.096 4.320 0.000 0.000 0.218 30 A C 2.085 179.636 177.584 -0.055 0.000 1.181 30 A CA 1.618 53.574 52.037 -0.136 0.000 0.627 30 A CB -0.278 18.654 19.000 -0.113 0.000 0.818 30 A HN 0.082 nan 8.150 nan 0.000 0.445 31 K N -0.212 120.158 120.400 -0.050 0.000 1.985 31 K HA -0.108 4.212 4.320 0.000 0.000 0.210 31 K C 2.166 178.806 176.600 0.067 0.000 1.047 31 K CA 1.497 57.788 56.287 0.006 0.000 0.932 31 K CB -0.281 32.224 32.500 0.008 0.000 0.716 31 K HN 0.484 nan 8.250 nan 0.000 0.439 32 E N 0.133 120.405 120.200 0.119 0.000 2.049 32 E HA -0.248 4.102 4.350 0.000 0.000 0.198 32 E C 1.878 178.663 176.600 0.310 0.000 1.007 32 E CA 1.532 58.092 56.400 0.267 0.000 0.809 32 E CB -0.245 29.784 29.700 0.549 0.000 0.749 32 E HN 0.292 nan 8.360 nan 0.000 0.450 33 A N 1.186 124.200 122.820 0.322 0.000 1.859 33 A HA -0.234 4.086 4.320 0.000 0.000 0.218 33 A C 2.472 180.194 177.584 0.230 0.000 1.209 33 A CA 1.965 54.281 52.037 0.464 0.000 0.639 33 A CB -1.087 18.082 19.000 0.281 0.000 0.835 33 A HN 0.280 nan 8.150 nan 0.000 0.450 34 L N -1.388 119.888 121.223 0.089 0.000 2.017 34 L HA -0.205 4.135 4.340 0.000 0.000 0.208 34 L C 2.694 179.543 176.870 -0.035 0.000 1.073 34 L CA 1.912 56.750 54.840 -0.002 0.000 0.745 34 L CB -0.482 41.574 42.059 -0.006 0.000 0.894 34 L HN 0.513 nan 8.230 nan 0.000 0.432 35 E N 0.159 120.362 120.200 0.005 0.000 2.070 35 E HA -0.281 4.069 4.350 0.000 0.000 0.197 35 E C 2.127 178.702 176.600 -0.041 0.000 1.004 35 E CA 1.599 57.995 56.400 -0.005 0.000 0.805 35 E CB 0.028 29.745 29.700 0.027 0.000 0.744 35 E HN 0.218 nan 8.360 nan 0.000 0.451 36 K N -0.928 119.452 120.400 -0.033 0.000 1.973 36 K HA -0.109 4.211 4.320 0.000 0.000 0.212 36 K C 2.201 178.569 176.600 -0.387 0.000 1.047 36 K CA 1.857 58.073 56.287 -0.118 0.000 0.937 36 K CB -0.440 32.116 32.500 0.093 0.000 0.721 36 K HN 0.059 nan 8.250 nan 0.000 0.440 37 T N -0.397 113.673 114.554 -0.806 0.000 2.962 37 T HA 0.030 4.380 4.350 0.000 0.000 0.270 37 T C 0.148 174.660 174.700 -0.314 0.000 1.088 37 T CA 1.094 62.739 62.100 -0.757 0.000 1.127 37 T CB -0.351 68.008 68.868 -0.849 0.000 0.883 37 T HN 0.664 nan 8.240 nan 0.000 0.493 38 G N 1.700 110.370 108.800 -0.217 0.000 3.445 38 G HA2 -0.028 3.932 3.960 0.000 0.000 0.680 38 G HA3 -0.028 3.932 3.960 0.000 0.000 0.680 38 G C -0.590 174.257 174.900 -0.089 0.000 0.972 38 G CA -0.351 44.677 45.100 -0.119 0.000 0.798 38 G HN 0.919 nan 8.290 nan 0.000 0.461 39 I N -1.297 119.235 120.570 -0.062 0.000 2.784 39 I HA 0.221 4.391 4.170 0.000 0.000 0.279 39 I C -0.282 175.815 176.117 -0.033 0.000 1.613 39 I CA -1.081 60.193 61.300 -0.044 0.000 1.161 39 I CB 0.634 38.609 38.000 -0.041 0.000 1.576 39 I HN 0.601 nan 8.210 nan 0.000 0.414 40 N N 7.084 125.768 118.700 -0.027 0.000 2.315 40 N HA 0.036 4.776 4.740 0.000 0.000 0.270 40 N C -1.642 173.854 175.510 -0.022 0.000 1.329 40 N CA -0.896 52.140 53.050 -0.022 0.000 0.860 40 N CB 0.839 39.315 38.487 -0.018 0.000 1.095 40 N HN 0.422 nan 8.380 nan 0.000 0.487 41 P HA -0.089 nan 4.420 nan 0.000 0.280 41 P C -0.406 176.879 177.300 -0.025 0.000 1.359 41 P CA 0.554 63.640 63.100 -0.024 0.000 0.744 41 P CB 0.035 31.722 31.700 -0.021 0.000 1.236 42 A N -2.178 120.628 122.820 -0.022 0.000 2.551 42 A HA 0.098 4.418 4.320 0.000 0.000 0.252 42 A C 0.952 178.523 177.584 -0.022 0.000 1.199 42 A CA -0.037 51.987 52.037 -0.021 0.000 0.972 42 A CB -0.592 18.398 19.000 -0.017 0.000 1.153 42 A HN 0.172 nan 8.150 nan 0.000 0.559 43 T N 0.666 115.207 114.554 -0.022 0.000 4.216 43 T HA 0.244 4.594 4.350 0.000 0.000 0.221 43 T C 0.436 175.122 174.700 -0.024 0.000 0.939 43 T CA -0.256 61.832 62.100 -0.021 0.000 1.218 43 T CB -0.803 68.052 68.868 -0.020 0.000 1.266 43 T HN 0.306 nan 8.240 nan 0.000 0.917 44 R N 1.194 121.680 120.500 -0.024 0.000 2.705 44 R HA 0.071 4.411 4.340 0.000 0.000 0.264 44 R C 1.569 177.854 176.300 -0.025 0.000 0.988 44 R CA 0.151 56.235 56.100 -0.027 0.000 1.103 44 R CB -0.126 30.161 30.300 -0.021 0.000 0.950 44 R HN 0.303 nan 8.270 nan 0.000 0.427 45 V N 3.636 123.532 119.914 -0.029 0.000 2.226 45 V HA -0.427 3.693 4.120 0.000 0.000 0.254 45 V C 1.976 178.062 176.094 -0.015 0.000 1.065 45 V CA 2.643 64.929 62.300 -0.023 0.000 1.039 45 V CB -0.731 31.078 31.823 -0.023 0.000 0.653 45 V HN 0.940 nan 8.190 nan 0.000 0.450 46 K N 1.168 121.561 120.400 -0.012 0.000 2.642 46 K HA -0.191 4.129 4.320 0.000 0.000 0.194 46 K C 0.485 177.081 176.600 -0.008 0.000 1.039 46 K CA 1.802 58.084 56.287 -0.008 0.000 0.947 46 K CB -0.476 32.021 32.500 -0.006 0.000 0.784 46 K HN 0.763 nan 8.250 nan 0.000 0.491 47 D N 0.328 120.723 120.400 -0.010 0.000 2.527 47 D HA 0.033 4.673 4.640 0.000 0.000 0.224 47 D C 0.072 176.366 176.300 -0.010 0.000 1.217 47 D CA -0.371 53.623 54.000 -0.009 0.000 0.819 47 D CB 0.150 40.944 40.800 -0.011 0.000 1.061 47 D HN 0.180 nan 8.370 nan 0.000 0.515 48 L N 2.076 123.293 121.223 -0.010 0.000 2.257 48 L HA 0.265 4.605 4.340 0.000 0.000 0.290 48 L C -0.464 176.403 176.870 -0.005 0.000 1.044 48 L CA 0.003 54.838 54.840 -0.008 0.000 0.810 48 L CB 1.092 43.146 42.059 -0.009 0.000 1.193 48 L HN -0.248 nan 8.230 nan 0.000 0.425 49 T N 3.942 118.493 114.554 -0.005 0.000 2.867 49 T HA -0.023 4.327 4.350 0.000 0.000 0.297 49 T C 1.109 175.809 174.700 0.000 0.000 0.989 49 T CA -0.154 61.944 62.100 -0.002 0.000 1.159 49 T CB 0.893 69.759 68.868 -0.003 0.000 0.928 49 T HN 0.650 nan 8.240 nan 0.000 0.538 50 E N 2.653 122.854 120.200 0.002 0.000 2.236 50 E HA -0.249 4.101 4.350 0.000 0.000 0.205 50 E C 2.182 178.786 176.600 0.007 0.000 1.028 50 E CA 1.730 58.132 56.400 0.004 0.000 0.827 50 E CB -0.350 29.353 29.700 0.005 0.000 0.735 50 E HN 0.763 nan 8.360 nan 0.000 0.470 51 A N 0.710 123.533 122.820 0.005 0.000 1.877 51 A HA -0.244 4.076 4.320 0.000 0.000 0.216 51 A C 2.034 179.623 177.584 0.008 0.000 1.186 51 A CA 1.660 53.701 52.037 0.007 0.000 0.620 51 A CB -0.514 18.488 19.000 0.004 0.000 0.822 51 A HN 0.250 nan 8.150 nan 0.000 0.443 52 E N -0.297 119.905 120.200 0.004 0.000 2.097 52 E HA -0.177 4.173 4.350 0.000 0.000 0.196 52 E C 1.998 178.604 176.600 0.011 0.000 1.000 52 E CA 1.448 57.849 56.400 0.002 0.000 0.804 52 E CB -0.408 29.289 29.700 -0.005 0.000 0.740 52 E HN 0.426 nan 8.360 nan 0.000 0.454 53 V N 0.856 120.777 119.914 0.012 0.000 2.215 53 V HA -0.329 3.791 4.120 0.000 0.000 0.246 53 V C 2.381 178.493 176.094 0.030 0.000 1.047 53 V CA 1.934 64.246 62.300 0.019 0.000 0.999 53 V CB -0.850 30.982 31.823 0.014 0.000 0.635 53 V HN 0.144 nan 8.190 nan 0.000 0.450 54 V N 0.668 120.597 119.914 0.025 0.000 2.265 54 V HA -0.460 3.660 4.120 0.000 0.000 0.260 54 V C 2.486 178.608 176.094 0.045 0.000 1.084 54 V CA 2.976 65.294 62.300 0.030 0.000 1.086 54 V CB -1.216 30.621 31.823 0.023 0.000 0.704 54 V HN 0.598 nan 8.190 nan 0.000 0.457 55 R N 0.548 121.073 120.500 0.042 0.000 2.177 55 R HA -0.162 4.178 4.340 0.000 0.000 0.221 55 R C 2.285 178.650 176.300 0.109 0.000 1.110 55 R CA 2.058 58.192 56.100 0.057 0.000 0.875 55 R CB -1.051 29.264 30.300 0.024 0.000 0.810 55 R HN 0.475 nan 8.270 nan 0.000 0.437 56 L N 0.715 121.995 121.223 0.095 0.000 2.123 56 L HA -0.295 4.045 4.340 0.000 0.000 0.217 56 L C 2.914 179.912 176.870 0.213 0.000 1.081 56 L CA 1.737 56.680 54.840 0.173 0.000 0.772 56 L CB -0.943 41.176 42.059 0.100 0.000 0.890 56 L HN 0.303 nan 8.230 nan 0.000 0.437 57 R N 1.132 121.703 120.500 0.119 0.000 2.171 57 R HA -0.236 4.104 4.340 0.000 0.000 0.226 57 R C 2.235 178.587 176.300 0.087 0.000 1.113 57 R CA 2.528 58.679 56.100 0.084 0.000 0.887 57 R CB -0.444 29.890 30.300 0.055 0.000 0.830 57 R HN 0.495 nan 8.270 nan 0.000 0.432 58 E N -0.548 119.703 120.200 0.085 0.000 2.114 58 E HA -0.296 4.054 4.350 0.000 0.000 0.199 58 E C 1.895 178.541 176.600 0.077 0.000 1.008 58 E CA 1.801 58.243 56.400 0.070 0.000 0.810 58 E CB -0.598 29.145 29.700 0.071 0.000 0.739 58 E HN 0.441 nan 8.360 nan 0.000 0.456 59 Y N 1.904 122.224 120.300 0.033 0.000 1.978 59 Y HA -0.331 4.219 4.550 0.000 0.000 0.247 59 Y C 2.325 178.267 175.900 0.070 0.000 1.102 59 Y CA 1.757 59.884 58.100 0.044 0.000 1.069 59 Y CB -0.824 37.661 38.460 0.043 0.000 0.954 59 Y HN -0.183 nan 8.280 nan 0.000 0.488 60 V N 1.290 120.909 119.914 -0.492 0.000 2.594 60 V HA -0.237 3.883 4.120 0.000 0.000 0.253 60 V C 2.412 178.403 176.094 -0.172 0.000 1.069 60 V CA 1.796 63.830 62.300 -0.443 0.000 1.082 60 V CB -0.749 31.038 31.823 -0.061 0.000 0.680 60 V HN 0.451 nan 8.190 nan 0.000 0.469 61 E N 1.022 121.172 120.200 -0.083 0.000 2.054 61 E HA -0.324 4.026 4.350 0.000 0.000 0.225 61 E C 2.008 178.583 176.600 -0.041 0.000 1.048 61 E CA 2.418 58.803 56.400 -0.026 0.000 0.899 61 E CB -0.445 29.255 29.700 0.000 0.000 0.801 61 E HN 0.651 nan 8.360 nan 0.000 0.495 62 N N -0.466 118.195 118.700 -0.064 0.000 2.463 62 N HA -0.064 4.676 4.740 0.000 0.000 0.181 62 N C 1.525 176.968 175.510 -0.111 0.000 1.078 62 N CA 1.254 54.266 53.050 -0.064 0.000 0.902 62 N CB -0.010 38.450 38.487 -0.045 0.000 0.970 62 N HN 0.033 nan 8.380 nan 0.000 0.451 63 T N -0.529 113.912 114.554 -0.187 0.000 2.612 63 T HA -0.093 4.257 4.350 0.000 0.000 0.259 63 T C 0.626 175.182 174.700 -0.240 0.000 1.065 63 T CA 0.866 62.815 62.100 -0.251 0.000 1.167 63 T CB -0.216 68.387 68.868 -0.443 0.000 0.863 63 T HN 0.219 nan 8.240 nan 0.000 0.407 64 W N 1.456 122.652 121.300 -0.173 0.000 1.835 64 W HA 0.532 5.192 4.660 -0.000 0.000 0.458 64 W C 0.138 176.624 176.519 -0.056 0.000 1.983 64 W CA -0.526 56.763 57.345 -0.093 0.000 2.219 64 W CB 0.453 29.864 29.460 -0.080 0.000 1.539 64 W HN 0.061 nan 8.180 nan 0.000 0.760 65 K N 1.358 121.981 120.400 0.372 0.000 2.571 65 K HA 0.360 4.680 4.320 0.000 0.000 0.252 65 K C -0.806 175.962 176.600 0.280 0.000 0.956 65 K CA -0.278 56.139 56.287 0.216 0.000 0.822 65 K CB 0.946 33.507 32.500 0.102 0.000 1.286 65 K HN 0.370 nan 8.250 nan 0.000 0.439 66 L N 0.636 121.972 121.223 0.188 0.000 3.266 66 L HA 0.394 4.734 4.340 0.000 0.000 0.226 66 L C 1.406 178.374 176.870 0.162 0.000 1.816 66 L CA -1.062 53.905 54.840 0.211 0.000 1.794 66 L CB -0.542 41.630 42.059 0.187 0.000 1.852 66 L HN 0.758 nan 8.230 nan 0.000 0.539 67 E N 0.539 120.873 120.200 0.225 0.000 3.145 67 E HA -0.355 3.995 4.350 0.000 0.000 0.365 67 E C 1.329 177.904 176.600 -0.041 0.000 1.238 67 E CA 2.390 58.867 56.400 0.128 0.000 1.180 67 E CB -0.862 28.922 29.700 0.141 0.000 1.144 67 E HN 0.749 nan 8.360 nan 0.000 0.435 68 G N 0.098 108.892 108.800 -0.010 0.000 3.628 68 G HA2 -0.479 3.481 3.960 0.000 0.000 0.237 68 G HA3 -0.479 3.481 3.960 0.000 0.000 0.237 68 G C 1.236 176.101 174.900 -0.058 0.000 0.968 68 G CA 1.417 46.498 45.100 -0.033 0.000 0.734 68 G HN 0.732 nan 8.290 nan 0.000 1.273 69 E N 0.098 120.278 120.200 -0.033 0.000 2.265 69 E HA -0.052 4.298 4.350 0.000 0.000 0.196 69 E C 2.478 179.043 176.600 -0.058 0.000 0.996 69 E CA 0.656 57.032 56.400 -0.039 0.000 0.832 69 E CB -0.172 29.516 29.700 -0.020 0.000 0.756 69 E HN 0.489 nan 8.360 nan 0.000 0.491 70 L N 0.673 121.858 121.223 -0.063 0.000 1.956 70 L HA -0.281 4.059 4.340 0.000 0.000 0.216 70 L C 2.553 179.319 176.870 -0.174 0.000 1.073 70 L CA 1.785 56.577 54.840 -0.081 0.000 0.762 70 L CB -0.194 41.831 42.059 -0.056 0.000 0.889 70 L HN 0.085 nan 8.230 nan 0.000 0.433 71 R N -0.392 119.917 120.500 -0.318 0.000 2.105 71 R HA -0.175 4.165 4.340 0.000 0.000 0.239 71 R C 2.335 178.537 176.300 -0.163 0.000 1.135 71 R CA 1.253 57.164 56.100 -0.315 0.000 0.967 71 R CB -0.616 29.450 30.300 -0.390 0.000 0.861 71 R HN 0.622 nan 8.270 nan 0.000 0.442 72 A N 1.505 124.252 122.820 -0.121 0.000 1.915 72 A HA -0.297 4.023 4.320 0.000 0.000 0.220 72 A C 2.116 179.662 177.584 -0.064 0.000 1.198 72 A CA 1.959 53.950 52.037 -0.076 0.000 0.647 72 A CB -0.546 18.421 19.000 -0.055 0.000 0.825 72 A HN 0.380 nan 8.150 nan 0.000 0.456 73 E N 0.459 120.622 120.200 -0.061 0.000 2.017 73 E HA -0.142 4.208 4.350 0.000 0.000 0.193 73 E C 2.076 178.645 176.600 -0.051 0.000 0.997 73 E CA 2.031 58.404 56.400 -0.044 0.000 0.804 73 E CB -0.708 28.974 29.700 -0.031 0.000 0.757 73 E HN 0.360 nan 8.360 nan 0.000 0.448 74 V N 2.210 122.082 119.914 -0.070 0.000 2.313 74 V HA -0.343 3.777 4.120 0.000 0.000 0.253 74 V C 2.723 178.773 176.094 -0.072 0.000 1.070 74 V CA 2.358 64.614 62.300 -0.072 0.000 1.057 74 V CB -1.558 30.208 31.823 -0.095 0.000 0.653 74 V HN 0.425 nan 8.190 nan 0.000 0.450 75 A N 0.477 123.254 122.820 -0.072 0.000 1.821 75 A HA -0.053 4.267 4.320 0.000 0.000 0.215 75 A C 2.539 180.097 177.584 -0.043 0.000 1.216 75 A CA 2.535 54.537 52.037 -0.059 0.000 0.615 75 A CB -1.408 17.559 19.000 -0.056 0.000 0.862 75 A HN 0.710 nan 8.150 nan 0.000 0.450 76 A N 1.200 123.999 122.820 -0.036 0.000 1.909 76 A HA -0.367 3.953 4.320 0.000 0.000 0.221 76 A C 2.023 179.595 177.584 -0.020 0.000 1.223 76 A CA 2.843 54.865 52.037 -0.025 0.000 0.658 76 A CB -1.161 17.826 19.000 -0.022 0.000 0.831 76 A HN 0.863 nan 8.150 nan 0.000 0.462 77 N N 0.318 119.005 118.700 -0.022 0.000 2.106 77 N HA -0.135 4.605 4.740 0.000 0.000 0.188 77 N C 1.788 177.289 175.510 -0.014 0.000 1.029 77 N CA 1.989 55.031 53.050 -0.013 0.000 0.848 77 N CB -0.576 37.905 38.487 -0.010 0.000 1.007 77 N HN 0.549 nan 8.380 nan 0.000 0.423 78 I N 0.877 121.429 120.570 -0.030 0.000 2.264 78 I HA -0.213 3.957 4.170 0.000 0.000 0.248 78 I C 2.781 178.887 176.117 -0.018 0.000 1.111 78 I CA 0.978 62.256 61.300 -0.036 0.000 1.382 78 I CB -0.294 37.656 38.000 -0.084 0.000 1.060 78 I HN 0.137 nan 8.210 nan 0.000 0.418 79 K N 1.738 122.125 120.400 -0.020 0.000 2.009 79 K HA -0.228 4.092 4.320 0.000 0.000 0.210 79 K C 2.183 178.780 176.600 -0.005 0.000 1.049 79 K CA 1.752 58.031 56.287 -0.013 0.000 0.929 79 K CB -0.468 32.022 32.500 -0.016 0.000 0.714 79 K HN 0.331 nan 8.250 nan 0.000 0.440 80 R N 1.621 122.118 120.500 -0.005 0.000 2.148 80 R HA -0.180 4.160 4.340 0.000 0.000 0.230 80 R C 2.292 178.597 176.300 0.008 0.000 1.120 80 R CA 2.468 58.569 56.100 0.001 0.000 0.902 80 R CB -1.083 29.217 30.300 0.001 0.000 0.839 80 R HN 0.260 nan 8.270 nan 0.000 0.431 81 L N -0.781 120.451 121.223 0.015 0.000 2.046 81 L HA -0.123 4.217 4.340 0.000 0.000 0.208 81 L C 2.635 179.517 176.870 0.021 0.000 1.077 81 L CA 1.648 56.503 54.840 0.025 0.000 0.747 81 L CB -1.809 40.275 42.059 0.041 0.000 0.896 81 L HN 0.324 nan 8.230 nan 0.000 0.432 82 M N 0.860 120.472 119.600 0.021 0.000 2.144 82 M HA -0.251 4.229 4.480 0.000 0.000 0.260 82 M C 1.613 177.916 176.300 0.005 0.000 1.067 82 M CA 2.029 57.340 55.300 0.017 0.000 1.095 82 M CB -0.799 31.812 32.600 0.018 0.000 1.365 82 M HN 0.397 nan 8.290 nan 0.000 0.406 83 D N -0.406 119.996 120.400 0.003 0.000 2.277 83 D HA 0.036 4.676 4.640 0.000 0.000 0.209 83 D C 1.807 178.108 176.300 0.001 0.000 0.970 83 D CA 0.724 54.724 54.000 -0.000 0.000 0.874 83 D CB 0.063 40.862 40.800 -0.001 0.000 0.982 83 D HN 0.513 nan 8.370 nan 0.000 0.504 84 I N -1.936 118.637 120.570 0.004 0.000 2.107 84 I HA 0.039 4.209 4.170 0.000 0.000 0.204 84 I C 1.514 177.634 176.117 0.005 0.000 1.033 84 I CA 1.628 62.932 61.300 0.007 0.000 1.346 84 I CB -0.559 37.448 38.000 0.012 0.000 1.111 84 I HN 0.044 nan 8.210 nan 0.000 0.395 85 G N -0.070 108.736 108.800 0.010 0.000 4.657 85 G HA2 0.229 4.189 3.960 0.000 0.000 0.213 85 G HA3 0.229 4.189 3.960 0.000 0.000 0.213 85 G C -0.041 174.871 174.900 0.019 0.000 0.912 85 G CA 0.209 45.314 45.100 0.008 0.000 0.815 85 G HN 0.889 nan 8.290 nan 0.000 0.384 86 C N -2.178 117.138 119.300 0.028 0.000 2.403 86 C HA 0.709 5.169 4.460 0.000 0.000 0.361 86 C C 1.559 176.577 174.990 0.047 0.000 1.274 86 C CA -0.872 58.184 59.018 0.063 0.000 2.433 86 C CB 0.344 28.128 27.740 0.074 0.000 2.323 86 C HN 0.270 nan 8.230 nan 0.000 0.614 87 Y N 1.789 122.096 120.300 0.012 0.000 2.049 87 Y HA -0.186 4.364 4.550 -0.000 0.000 0.277 87 Y C 2.999 178.901 175.900 0.002 0.000 1.143 87 Y CA 3.183 61.285 58.100 0.005 0.000 1.115 87 Y CB -0.324 38.137 38.460 0.001 0.000 0.975 87 Y HN 0.817 nan 8.280 nan 0.000 0.487 88 R N -0.369 120.223 120.500 0.152 0.000 2.073 88 R HA -0.088 4.252 4.340 0.000 0.000 0.234 88 R C 2.475 178.805 176.300 0.050 0.000 1.134 88 R CA 1.664 57.816 56.100 0.086 0.000 0.952 88 R CB -1.622 28.772 30.300 0.157 0.000 0.850 88 R HN 0.338 nan 8.270 nan 0.000 0.433 89 G N 2.009 110.853 108.800 0.072 0.000 2.649 89 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 89 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 89 G C 1.510 176.408 174.900 -0.004 0.000 1.189 89 G CA 1.718 46.851 45.100 0.055 0.000 0.777 89 G HN 0.267 nan 8.290 nan 0.000 0.602 90 L N -0.461 120.707 121.223 -0.092 0.000 1.956 90 L HA -0.149 4.191 4.340 0.000 0.000 0.216 90 L C 3.078 179.870 176.870 -0.131 0.000 1.073 90 L CA 1.584 56.339 54.840 -0.142 0.000 0.762 90 L CB -0.621 41.271 42.059 -0.278 0.000 0.889 90 L HN 0.050 nan 8.230 nan 0.000 0.433 91 R N -0.083 120.304 120.500 -0.190 0.000 2.248 91 R HA -0.265 4.075 4.340 0.000 0.000 0.236 91 R C 2.268 178.454 176.300 -0.189 0.000 1.111 91 R CA 2.282 58.259 56.100 -0.206 0.000 0.894 91 R CB -1.633 28.515 30.300 -0.254 0.000 0.905 91 R HN 0.522 nan 8.270 nan 0.000 0.426 92 H N -0.142 118.915 119.070 -0.022 0.000 2.352 92 H HA -0.085 4.471 4.556 0.000 0.000 0.299 92 H C 2.224 177.538 175.328 -0.022 0.000 1.097 92 H CA 1.460 57.500 56.048 -0.013 0.000 1.311 92 H CB -0.291 29.468 29.762 -0.005 0.000 1.377 92 H HN 0.259 nan 8.280 nan 0.000 0.504 93 R N 0.643 121.188 120.500 0.075 0.000 2.159 93 R HA -0.198 4.142 4.340 0.000 0.000 0.252 93 R C 1.446 177.747 176.300 0.003 0.000 1.144 93 R CA 1.782 57.895 56.100 0.023 0.000 0.961 93 R CB 0.157 30.450 30.300 -0.013 0.000 0.877 93 R HN 0.131 nan 8.270 nan 0.000 0.444 94 R N -1.270 119.218 120.500 -0.020 0.000 2.397 94 R HA 0.180 4.520 4.340 0.000 0.000 0.241 94 R C 0.016 176.308 176.300 -0.013 0.000 0.914 94 R CA 0.694 56.782 56.100 -0.020 0.000 1.071 94 R CB 0.803 31.081 30.300 -0.036 0.000 1.116 94 R HN 0.440 nan 8.270 nan 0.000 0.524 95 G N 2.091 110.886 108.800 -0.008 0.000 2.905 95 G HA2 -0.172 3.788 3.960 0.000 0.000 0.245 95 G HA3 -0.172 3.788 3.960 0.000 0.000 0.245 95 G C -0.404 174.483 174.900 -0.020 0.000 1.004 95 G CA 0.204 45.306 45.100 0.003 0.000 1.089 95 G HN 0.290 nan 8.290 nan 0.000 0.456 96 L N -0.637 120.557 121.223 -0.049 0.000 3.020 96 L HA 0.807 5.147 4.340 0.000 0.000 0.273 96 L C -2.565 174.258 176.870 -0.079 0.000 1.018 96 L CA -2.482 52.328 54.840 -0.050 0.000 0.950 96 L CB 1.532 43.561 42.059 -0.051 0.000 1.510 96 L HN 0.155 nan 8.230 nan 0.000 0.404 97 P HA -0.033 nan 4.420 nan 0.000 0.255 97 P C 0.293 177.533 177.300 -0.099 0.000 1.173 97 P CA 0.217 63.288 63.100 -0.049 0.000 0.780 97 P CB 0.819 32.509 31.700 -0.018 0.000 0.758 98 V N 4.846 124.648 119.914 -0.186 0.000 3.331 98 V HA 0.148 4.268 4.120 0.000 0.000 0.332 98 V C 1.798 177.845 176.094 -0.078 0.000 1.341 98 V CA 0.638 62.768 62.300 -0.283 0.000 1.218 98 V CB -1.181 30.076 31.823 -0.944 0.000 1.152 98 V HN 0.547 nan 8.190 nan 0.000 0.445 99 R N -0.166 120.321 120.500 -0.023 0.000 2.549 99 R HA 0.323 4.663 4.340 0.000 0.000 0.344 99 R C 1.615 177.924 176.300 0.015 0.000 0.979 99 R CA 0.565 56.675 56.100 0.016 0.000 1.140 99 R CB 1.194 31.512 30.300 0.029 0.000 1.377 99 R HN 0.483 nan 8.270 nan 0.000 0.541 100 G N 1.313 110.121 108.800 0.013 0.000 2.267 100 G HA2 -0.422 3.538 3.960 0.000 0.000 0.257 100 G HA3 -0.422 3.538 3.960 0.000 0.000 0.257 100 G C 0.729 175.636 174.900 0.010 0.000 0.998 100 G CA 0.770 45.880 45.100 0.017 0.000 0.620 100 G HN 0.288 nan 8.290 nan 0.000 0.529 101 Q N -0.094 119.710 119.800 0.008 0.000 1.623 101 Q HA -0.147 4.193 4.340 0.000 0.000 0.541 101 Q C 2.215 178.218 176.000 0.006 0.000 1.008 101 Q CA 2.839 58.646 55.803 0.007 0.000 0.847 101 Q CB -0.352 28.390 28.738 0.007 0.000 0.930 101 Q HN 0.736 nan 8.270 nan 0.000 0.384 102 R N -2.362 118.141 120.500 0.005 0.000 1.792 102 R HA 0.199 4.539 4.340 0.000 0.000 0.139 102 R C 0.567 176.871 176.300 0.006 0.000 2.091 102 R CA 1.911 58.014 56.100 0.005 0.000 1.697 102 R CB 0.134 30.436 30.300 0.004 0.000 1.340 102 R HN 0.765 nan 8.270 nan 0.000 0.481 103 T N -3.779 110.777 114.554 0.004 0.000 5.406 103 T HA -0.176 4.174 4.350 0.000 0.000 0.268 103 T C 1.185 175.886 174.700 0.002 0.000 2.215 103 T CA 1.052 63.153 62.100 0.002 0.000 3.797 103 T CB -1.636 67.236 68.868 0.005 0.000 0.332 103 T HN 0.393 nan 8.240 nan 0.000 0.747 104 R N 2.639 123.141 120.500 0.003 0.000 2.064 104 R HA 0.177 4.517 4.340 0.000 0.000 0.228 104 R C 1.164 177.465 176.300 0.002 0.000 1.144 104 R CA 2.048 58.149 56.100 0.003 0.000 0.932 104 R CB -0.256 30.046 30.300 0.003 0.000 0.833 104 R HN 0.823 nan 8.270 nan 0.000 0.429 105 T N -2.223 112.332 114.554 0.002 0.000 2.754 105 T HA 0.280 4.630 4.350 0.000 0.000 0.296 105 T C -1.360 173.341 174.700 0.002 0.000 1.205 105 T CA -0.839 61.262 62.100 0.001 0.000 1.009 105 T CB 1.210 70.079 68.868 0.001 0.000 1.368 105 T HN 0.462 nan 8.240 nan 0.000 0.509 106 N N 0.252 118.953 118.700 0.002 0.000 2.621 106 N HA -0.059 4.681 4.740 0.000 0.000 0.291 106 N C 0.123 175.635 175.510 0.003 0.000 1.580 106 N CA 1.034 54.085 53.050 0.002 0.000 1.058 106 N CB -1.093 37.395 38.487 0.002 0.000 0.975 106 N HN 1.669 nan 8.380 nan 0.000 0.477 107 A N 1.914 124.736 122.820 0.003 0.000 2.378 107 A HA 0.056 4.376 4.320 0.000 0.000 0.221 107 A C 1.334 178.921 177.584 0.005 0.000 2.879 107 A CA -0.262 51.777 52.037 0.004 0.000 1.617 107 A CB 0.091 19.092 19.000 0.001 0.000 0.198 107 A HN 0.402 nan 8.150 nan 0.000 0.588 108 R N 0.068 120.571 120.500 0.005 0.000 2.139 108 R HA -0.121 4.219 4.340 0.000 0.000 0.243 108 R C 1.972 178.277 176.300 0.009 0.000 1.145 108 R CA 1.817 57.920 56.100 0.006 0.000 0.976 108 R CB -1.393 28.909 30.300 0.004 0.000 0.866 108 R HN 0.548 nan 8.270 nan 0.000 0.449 109 T N 0.742 115.302 114.554 0.010 0.000 2.685 109 T HA -0.230 4.120 4.350 0.000 0.000 0.268 109 T C 1.876 176.588 174.700 0.019 0.000 1.034 109 T CA 2.168 64.276 62.100 0.014 0.000 1.149 109 T CB -0.035 68.842 68.868 0.015 0.000 0.860 109 T HN 0.224 nan 8.240 nan 0.000 0.449 110 R N 0.748 121.259 120.500 0.018 0.000 2.055 110 R HA 0.177 4.517 4.340 0.000 0.000 0.226 110 R C 2.352 178.663 176.300 0.019 0.000 1.135 110 R CA 1.693 57.806 56.100 0.023 0.000 0.959 110 R CB -0.552 29.756 30.300 0.014 0.000 0.854 110 R HN 0.262 nan 8.270 nan 0.000 0.431 111 K N -0.663 119.743 120.400 0.010 0.000 2.074 111 K HA -0.036 4.284 4.320 0.000 0.000 0.209 111 K C 0.984 177.590 176.600 0.010 0.000 1.048 111 K CA 1.612 57.903 56.287 0.008 0.000 0.926 111 K CB -0.257 32.245 32.500 0.004 0.000 0.713 111 K HN 0.518 nan 8.250 nan 0.000 0.444 112 G N 0.169 108.975 108.800 0.010 0.000 2.893 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.222 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.222 112 G C -2.500 172.403 174.900 0.006 0.000 1.345 112 G CA -0.277 44.828 45.100 0.009 0.000 1.129 112 G HN 0.255 nan 8.290 nan 0.000 0.560 113 P HA 0.588 nan 4.420 nan 0.000 0.296 113 P C 0.188 177.490 177.300 0.002 0.000 1.301 113 P CA -0.633 62.469 63.100 0.003 0.000 0.862 113 P CB 1.744 33.445 31.700 0.003 0.000 1.046 114 R N 1.333 121.834 120.500 0.002 0.000 3.157 114 R HA 0.028 4.368 4.340 0.000 0.000 0.290 114 R C 0.402 176.703 176.300 0.001 0.000 1.050 114 R CA 0.734 56.835 56.100 0.001 0.000 1.189 114 R CB 0.071 30.372 30.300 0.001 0.000 1.179 114 R HN 0.492 nan 8.270 nan 0.000 0.536 115 K N 0.119 120.519 120.400 0.001 0.000 3.438 115 K HA 0.045 4.365 4.320 0.000 0.000 0.171 115 K C -1.323 175.277 176.600 -0.000 0.000 1.154 115 K CA -0.067 56.220 56.287 0.000 0.000 0.728 115 K CB 0.969 33.469 32.500 0.000 0.000 0.956 115 K HN 0.724 nan 8.250 nan 0.000 0.529 116 T N -1.912 112.642 114.554 0.000 0.000 2.908 116 T HA 0.107 4.457 4.350 0.000 0.000 0.301 116 T C 1.122 175.822 174.700 -0.000 0.000 1.019 116 T CA -0.454 61.646 62.100 -0.000 0.000 1.152 116 T CB 1.113 69.981 68.868 -0.000 0.000 0.966 116 T HN -0.034 nan 8.240 nan 0.000 0.540 117 V N 2.399 122.313 119.914 -0.000 0.000 2.939 117 V HA 0.595 4.715 4.120 0.000 0.000 0.228 117 V C 1.543 177.637 176.094 -0.000 0.000 1.162 117 V CA 0.805 63.105 62.300 -0.000 0.000 1.222 117 V CB -0.658 31.165 31.823 -0.000 0.000 1.053 117 V HN 1.152 nan 8.190 nan 0.000 0.504 118 A N -1.196 121.624 122.820 -0.000 0.000 1.568 118 A HA 0.693 5.013 4.320 0.000 0.000 0.147 118 A C 0.526 178.109 177.584 -0.000 0.000 1.552 118 A CA 0.644 52.681 52.037 -0.000 0.000 2.807 118 A CB 0.346 19.346 19.000 -0.000 0.000 2.976 118 A HN 1.783 nan 8.150 nan 0.000 1.316 119 G N -0.063 108.737 108.800 -0.000 0.000 2.634 119 G HA2 0.418 4.378 3.960 0.000 0.000 0.568 119 G HA3 0.418 4.378 3.960 0.000 0.000 0.568 119 G C -0.682 174.218 174.900 -0.000 0.000 1.495 119 G CA 0.215 45.315 45.100 -0.000 0.000 0.903 119 G HN 0.767 nan 8.290 nan 0.000 0.646 120 K N 0.082 120.482 120.400 0.000 0.000 2.273 120 K HA 0.707 5.027 4.320 0.000 0.000 0.240 120 K C -0.052 176.548 176.600 0.000 0.000 1.056 120 K CA -0.262 56.025 56.287 0.000 0.000 0.910 120 K CB 0.412 32.912 32.500 0.000 0.000 1.196 120 K HN 0.325 nan 8.250 nan 0.000 0.509 121 K N 0.621 121.021 120.400 0.000 0.000 2.385 121 K HA 0.245 4.565 4.320 0.000 0.000 0.248 121 K C -1.455 175.145 176.600 0.000 0.000 0.955 121 K CA -0.616 55.671 56.287 0.000 0.000 0.816 121 K CB 1.732 34.232 32.500 0.000 0.000 1.250 121 K HN 0.589 nan 8.250 nan 0.000 0.434 122 K N -0.081 120.319 120.400 0.000 0.000 3.150 122 K HA -0.191 4.129 4.320 0.000 0.000 0.267 122 K C -1.615 174.985 176.600 0.000 0.000 1.028 122 K CA 0.951 57.238 56.287 0.000 0.000 0.753 122 K CB -1.104 31.396 32.500 0.000 0.000 1.288 122 K HN 0.661 nan 8.250 nan 0.000 0.473 123 A N 0.580 123.400 122.820 0.000 0.000 2.540 123 A HA 0.548 4.868 4.320 0.000 0.000 0.297 123 A C -2.651 174.933 177.584 0.000 0.000 1.056 123 A CA -1.306 50.731 52.037 0.000 0.000 0.700 123 A CB 0.985 19.985 19.000 0.000 0.000 1.280 123 A HN 0.056 nan 8.150 nan 0.000 0.398 124 P HA 0.003 nan 4.420 nan 0.000 0.231 124 P C 0.750 178.050 177.300 0.000 0.000 1.210 124 P CA 0.313 63.413 63.100 0.000 0.000 1.332 124 P CB -0.095 31.605 31.700 0.000 0.000 1.594 125 R N 1.567 122.068 120.500 0.000 0.000 2.328 125 R HA 0.125 4.465 4.340 0.000 0.000 0.206 125 R C 0.650 176.950 176.300 0.000 0.000 0.990 125 R CA 0.204 56.304 56.100 0.000 0.000 1.085 125 R CB 0.184 30.484 30.300 0.000 0.000 0.998 125 R HN 0.243 nan 8.270 nan 0.000 0.484 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543