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 3p4s_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 1.138 115.695 114.554 0.005 0.000 2.849 2 T HA 0.461 4.811 4.350 0.000 0.000 0.284 2 T C 0.718 175.422 174.700 0.008 0.000 1.004 2 T CA -0.263 61.841 62.100 0.006 0.000 1.021 2 T CB 1.193 70.064 68.868 0.006 0.000 1.013 2 T HN 0.359 nan 8.240 nan 0.000 0.527 3 K N 0.616 121.021 120.400 0.008 0.000 2.459 3 K HA 0.081 4.401 4.320 0.000 0.000 0.193 3 K C 1.041 177.648 176.600 0.012 0.000 1.030 3 K CA 0.010 56.302 56.287 0.009 0.000 1.026 3 K CB 0.083 32.587 32.500 0.007 0.000 0.809 3 K HN 0.530 nan 8.250 nan 0.000 0.504 4 R N 1.848 122.356 120.500 0.013 0.000 2.643 4 R HA 0.097 4.437 4.340 0.000 0.000 0.270 4 R C -0.428 175.886 176.300 0.024 0.000 1.061 4 R CA 0.097 56.207 56.100 0.017 0.000 1.107 4 R CB 0.451 30.760 30.300 0.015 0.000 0.999 4 R HN -0.208 nan 8.270 nan 0.000 0.460 5 K N 3.618 124.039 120.400 0.034 0.000 2.814 5 K HA 0.275 4.595 4.320 0.000 0.000 0.205 5 K C -2.435 174.209 176.600 0.073 0.000 1.093 5 K CA -1.728 54.589 56.287 0.049 0.000 1.035 5 K CB 1.224 33.758 32.500 0.057 0.000 1.220 5 K HN 0.577 nan 8.250 nan 0.000 0.576 6 P HA -0.025 nan 4.420 nan 0.000 0.266 6 P C -1.424 175.935 177.300 0.098 0.000 1.215 6 P CA 0.020 63.160 63.100 0.068 0.000 0.763 6 P CB 0.094 31.813 31.700 0.032 0.000 0.806 7 Y N 3.515 123.815 120.300 -0.001 0.000 2.328 7 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 7 Y C -0.530 175.370 175.900 -0.000 0.000 1.008 7 Y CA -0.529 57.571 58.100 0.000 0.000 1.129 7 Y CB 1.090 39.550 38.460 0.001 0.000 1.185 7 Y HN 0.111 nan 8.280 nan 0.000 0.476 8 V N 7.089 126.751 119.914 -0.419 0.000 2.459 8 V HA 0.521 4.641 4.120 0.000 0.000 0.295 8 V C -0.544 175.339 176.094 -0.351 0.000 1.029 8 V CA -1.062 61.084 62.300 -0.256 0.000 0.874 8 V CB 1.686 33.404 31.823 -0.174 0.000 0.985 8 V HN 0.692 nan 8.190 nan 0.000 0.438 9 R N 4.483 124.923 120.500 -0.101 0.000 2.312 9 R HA 0.538 4.878 4.340 0.000 0.000 0.311 9 R C -2.294 173.987 176.300 -0.032 0.000 1.004 9 R CA -1.365 54.723 56.100 -0.019 0.000 0.902 9 R CB 0.812 31.166 30.300 0.091 0.000 1.073 9 R HN 0.573 nan 8.270 nan 0.000 0.457 10 P HA 0.058 nan 4.420 nan 0.000 0.275 10 P C -0.958 176.353 177.300 0.019 0.000 1.227 10 P CA -0.221 62.871 63.100 -0.012 0.000 0.781 10 P CB 0.896 32.593 31.700 -0.006 0.000 0.906 11 M N 2.979 122.589 119.600 0.016 0.000 2.103 11 M HA 0.157 4.637 4.480 0.000 0.000 0.350 11 M C 0.273 176.630 176.300 0.095 0.000 1.100 11 M CA -0.379 54.948 55.300 0.045 0.000 1.042 11 M CB 0.591 33.176 32.600 -0.024 0.000 1.368 11 M HN 0.492 nan 8.290 nan 0.000 0.404 12 T N 0.268 114.897 114.554 0.124 0.000 2.766 12 T HA 0.180 4.530 4.350 0.000 0.000 0.295 12 T C 1.028 175.863 174.700 0.225 0.000 1.024 12 T CA -0.682 61.493 62.100 0.126 0.000 1.018 12 T CB 0.773 69.682 68.868 0.069 0.000 1.002 12 T HN 0.621 nan 8.240 nan 0.000 0.532 13 S N 0.375 116.182 115.700 0.177 0.000 2.595 13 S HA 0.013 4.483 4.470 0.000 0.000 0.235 13 S C 1.451 176.148 174.600 0.162 0.000 0.974 13 S CA 0.797 59.137 58.200 0.234 0.000 0.942 13 S CB -0.640 62.659 63.200 0.165 0.000 0.766 13 S HN 0.973 nan 8.310 nan 0.000 0.536 14 T N -1.390 113.155 114.554 -0.014 0.000 3.296 14 T HA 0.129 4.479 4.350 0.000 0.000 0.285 14 T C 1.240 175.671 174.700 -0.449 0.000 1.014 14 T CA -0.765 61.082 62.100 -0.422 0.000 0.920 14 T CB -0.499 68.146 68.868 -0.372 0.000 1.143 14 T HN 0.668 nan 8.240 nan 0.000 0.522 15 W N 1.518 122.751 121.300 -0.112 0.000 2.364 15 W HA -0.087 4.574 4.660 0.000 0.000 0.281 15 W C 1.547 178.068 176.519 0.003 0.000 1.219 15 W CA 0.539 57.856 57.345 -0.047 0.000 1.220 15 W CB -1.085 28.366 29.460 -0.015 0.000 1.127 15 W HN 0.609 nan 8.180 nan 0.000 0.556 16 W N 1.999 122.679 121.300 -1.033 0.000 2.678 16 W HA 0.122 4.782 4.660 -0.000 0.000 0.256 16 W C 1.695 178.073 176.519 -0.235 0.000 1.280 16 W CA 0.704 57.472 57.345 -0.962 0.000 1.345 16 W CB -1.223 27.429 29.460 -1.346 0.000 1.118 16 W HN -0.034 nan 8.180 nan 0.000 0.629 17 K N 1.683 121.619 120.400 -0.775 0.000 2.288 17 K HA -0.152 4.168 4.320 0.000 0.000 0.201 17 K C 2.215 178.706 176.600 -0.183 0.000 1.048 17 K CA 0.910 56.830 56.287 -0.611 0.000 0.956 17 K CB -0.167 31.839 32.500 -0.823 0.000 0.746 17 K HN -0.004 nan 8.250 nan 0.000 0.461 18 K N 0.781 121.162 120.400 -0.031 0.000 2.015 18 K HA -0.170 4.150 4.320 0.000 0.000 0.216 18 K C 0.655 177.299 176.600 0.075 0.000 1.052 18 K CA 1.697 58.030 56.287 0.078 0.000 0.937 18 K CB -0.103 32.533 32.500 0.228 0.000 0.719 18 K HN 0.222 nan 8.250 nan 0.000 0.446 19 L N -5.591 115.703 121.223 0.118 0.000 2.409 19 L HA 0.442 4.782 4.340 0.000 0.000 0.255 19 L C -2.448 174.438 176.870 0.025 0.000 1.027 19 L CA -1.917 52.941 54.840 0.030 0.000 0.834 19 L CB 1.861 43.908 42.059 -0.020 0.000 1.426 19 L HN -0.239 nan 8.230 nan 0.000 0.411 20 P HA -0.147 nan 4.420 nan 0.000 0.216 20 P C 1.380 178.731 177.300 0.085 0.000 1.150 20 P CA 1.480 64.579 63.100 -0.001 0.000 0.843 20 P CB -0.008 31.738 31.700 0.077 0.000 0.787 21 F N -1.439 118.496 119.950 -0.025 0.000 2.171 21 F HA -0.229 4.298 4.527 0.000 0.000 0.300 21 F C 1.968 177.865 175.800 0.163 0.000 1.090 21 F CA 1.447 59.468 58.000 0.034 0.000 1.293 21 F CB -0.366 38.565 39.000 -0.116 0.000 1.013 21 F HN -0.120 nan 8.300 nan 0.000 0.486 22 Y N -0.015 120.542 120.300 0.429 0.000 2.220 22 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 22 Y C 2.493 178.547 175.900 0.257 0.000 1.129 22 Y CA 0.675 59.017 58.100 0.403 0.000 1.161 22 Y CB -1.176 37.511 38.460 0.378 0.000 0.997 22 Y HN -0.113 nan 8.280 nan 0.000 0.522 23 R N -0.438 120.232 120.500 0.283 0.000 2.112 23 R HA -0.198 4.142 4.340 0.000 0.000 0.242 23 R C 1.739 178.001 176.300 -0.063 0.000 1.137 23 R CA 1.749 57.891 56.100 0.070 0.000 0.944 23 R CB -1.075 29.120 30.300 -0.176 0.000 0.857 23 R HN 0.305 nan 8.270 nan 0.000 0.435 24 F N -0.833 119.154 119.950 0.061 0.000 2.811 24 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 24 F C 1.866 177.655 175.800 -0.017 0.000 1.151 24 F CA -0.134 57.850 58.000 -0.027 0.000 1.412 24 F CB -0.465 38.477 39.000 -0.097 0.000 1.113 24 F HN 0.097 nan 8.300 nan 0.000 0.579 25 Y N -0.589 119.767 120.300 0.094 0.000 2.343 25 Y HA -0.019 4.531 4.550 0.000 0.000 0.294 25 Y C 2.121 178.053 175.900 0.053 0.000 1.122 25 Y CA 1.075 59.234 58.100 0.099 0.000 1.173 25 Y CB -0.083 38.520 38.460 0.238 0.000 1.077 25 Y HN -0.142 nan 8.280 nan 0.000 0.542 26 M N -0.132 119.364 119.600 -0.173 0.000 2.229 26 M HA -0.120 4.360 4.480 0.000 0.000 0.264 26 M C 2.113 178.219 176.300 -0.324 0.000 1.063 26 M CA 1.145 56.195 55.300 -0.417 0.000 1.114 26 M CB -1.240 30.974 32.600 -0.643 0.000 1.387 26 M HN 0.451 nan 8.290 nan 0.000 0.420 27 L N 0.209 121.335 121.223 -0.163 0.000 2.056 27 L HA -0.129 4.211 4.340 0.000 0.000 0.207 27 L C 2.725 179.567 176.870 -0.047 0.000 1.078 27 L CA 1.711 56.513 54.840 -0.064 0.000 0.749 27 L CB -0.594 41.522 42.059 0.094 0.000 0.901 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 R N -0.444 120.031 120.500 -0.041 0.000 2.083 28 R HA -0.171 4.169 4.340 0.000 0.000 0.237 28 R C 2.021 178.284 176.300 -0.061 0.000 1.137 28 R CA 1.642 57.731 56.100 -0.018 0.000 0.951 28 R CB -0.227 30.078 30.300 0.008 0.000 0.851 28 R HN 0.422 nan 8.270 nan 0.000 0.434 29 E N -0.548 119.526 120.200 -0.210 0.000 2.150 29 E HA -0.099 4.251 4.350 0.000 0.000 0.193 29 E C 1.847 178.377 176.600 -0.117 0.000 0.985 29 E CA 1.159 57.444 56.400 -0.191 0.000 0.814 29 E CB -0.374 29.114 29.700 -0.353 0.000 0.752 29 E HN 0.573 nan 8.360 nan 0.000 0.466 30 G N 0.829 109.548 108.800 -0.136 0.000 2.479 30 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 30 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 30 G C 1.583 176.457 174.900 -0.043 0.000 1.115 30 G CA 1.340 46.380 45.100 -0.100 0.000 0.757 30 G HN 0.222 nan 8.290 nan 0.000 0.560 31 T N 1.595 116.140 114.554 -0.015 0.000 2.803 31 T HA -0.077 4.273 4.350 0.000 0.000 0.269 31 T C 2.778 177.478 174.700 -0.001 0.000 1.052 31 T CA 1.356 63.463 62.100 0.012 0.000 1.136 31 T CB -0.323 68.583 68.868 0.063 0.000 0.864 31 T HN 0.425 nan 8.240 nan 0.000 0.467 32 A N 1.052 123.870 122.820 -0.004 0.000 1.986 32 A HA -0.114 4.206 4.320 0.000 0.000 0.220 32 A C 2.536 180.136 177.584 0.026 0.000 1.171 32 A CA 1.672 53.708 52.037 -0.002 0.000 0.640 32 A CB -1.043 17.960 19.000 0.005 0.000 0.811 32 A HN 0.400 nan 8.150 nan 0.000 0.451 33 V N 0.286 120.216 119.914 0.027 0.000 2.216 33 V HA -0.167 3.953 4.120 0.000 0.000 0.243 33 V C 0.019 176.188 176.094 0.125 0.000 1.044 33 V CA 2.377 64.712 62.300 0.058 0.000 0.995 33 V CB -1.826 30.007 31.823 0.017 0.000 0.633 33 V HN 0.351 nan 8.190 nan 0.000 0.446 34 P HA -0.176 nan 4.420 nan 0.000 0.217 34 P C 1.623 179.071 177.300 0.245 0.000 1.148 34 P CA 2.061 65.279 63.100 0.197 0.000 0.828 34 P CB -0.181 31.580 31.700 0.101 0.000 0.783 35 A N -0.411 122.481 122.820 0.120 0.000 1.933 35 A HA -0.158 4.162 4.320 0.000 0.000 0.218 35 A C 2.224 179.882 177.584 0.124 0.000 1.175 35 A CA 2.207 54.291 52.037 0.077 0.000 0.628 35 A CB -1.738 17.233 19.000 -0.049 0.000 0.814 35 A HN 0.220 nan 8.150 nan 0.000 0.444 36 V N -3.783 116.210 119.914 0.132 0.000 2.788 36 V HA -0.111 4.010 4.120 0.000 0.000 0.251 36 V C 2.141 178.342 176.094 0.179 0.000 1.068 36 V CA 1.154 63.529 62.300 0.125 0.000 1.090 36 V CB -1.086 30.798 31.823 0.102 0.000 0.710 36 V HN 0.779 nan 8.190 nan 0.000 0.467 37 W N 0.751 122.103 121.300 0.087 0.000 2.379 37 W HA -0.213 4.447 4.660 -0.000 0.000 0.307 37 W C 2.240 178.847 176.519 0.146 0.000 1.200 37 W CA 1.754 59.160 57.345 0.101 0.000 1.297 37 W CB -0.543 28.972 29.460 0.091 0.000 1.140 37 W HN 0.376 nan 8.180 nan 0.000 0.507 38 F N 2.039 121.910 119.950 -0.131 0.000 2.171 38 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 38 F C 2.835 178.530 175.800 -0.174 0.000 1.090 38 F CA 2.373 60.244 58.000 -0.216 0.000 1.293 38 F CB -0.911 38.087 39.000 -0.005 0.000 1.013 38 F HN -0.194 nan 8.300 nan 0.000 0.486 39 S N 0.432 116.087 115.700 -0.075 0.000 2.368 39 S HA -0.178 4.292 4.470 0.000 0.000 0.225 39 S C 2.180 176.666 174.600 -0.190 0.000 1.030 39 S CA 1.636 59.756 58.200 -0.132 0.000 0.999 39 S CB -0.508 62.684 63.200 -0.013 0.000 0.844 39 S HN 0.438 nan 8.310 nan 0.000 0.459 40 I N 1.253 121.725 120.570 -0.163 0.000 2.163 40 I HA -0.199 3.971 4.170 0.000 0.000 0.243 40 I C 2.547 178.560 176.117 -0.173 0.000 1.085 40 I CA 1.434 62.666 61.300 -0.115 0.000 1.347 40 I CB -0.427 37.528 38.000 -0.075 0.000 1.044 40 I HN 0.390 nan 8.210 nan 0.000 0.408 41 E N 0.682 120.602 120.200 -0.467 0.000 2.070 41 E HA -0.256 4.094 4.350 0.000 0.000 0.197 41 E C 2.313 178.804 176.600 -0.181 0.000 1.004 41 E CA 1.331 57.498 56.400 -0.389 0.000 0.805 41 E CB -0.210 29.157 29.700 -0.554 0.000 0.744 41 E HN 0.484 nan 8.360 nan 0.000 0.451 42 L N 0.898 121.903 121.223 -0.363 0.000 2.127 42 L HA -0.215 4.125 4.340 0.000 0.000 0.211 42 L C 2.389 179.133 176.870 -0.211 0.000 1.089 42 L CA 0.534 55.197 54.840 -0.296 0.000 0.757 42 L CB -0.368 41.468 42.059 -0.371 0.000 0.899 42 L HN 0.220 nan 8.230 nan 0.000 0.434 43 I N -0.770 119.709 120.570 -0.151 0.000 2.113 43 I HA -0.295 3.875 4.170 0.000 0.000 0.238 43 I C 2.522 178.567 176.117 -0.121 0.000 1.070 43 I CA 1.818 63.031 61.300 -0.145 0.000 1.332 43 I CB -1.023 36.950 38.000 -0.046 0.000 1.044 43 I HN 0.133 nan 8.210 nan 0.000 0.402 44 F N 1.608 121.463 119.950 -0.159 0.000 2.154 44 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 44 F C 2.635 178.151 175.800 -0.473 0.000 1.087 44 F CA 1.757 59.648 58.000 -0.181 0.000 1.274 44 F CB -1.079 37.836 39.000 -0.143 0.000 1.009 44 F HN 0.091 nan 8.300 nan 0.000 0.485 45 G N -0.495 107.948 108.800 -0.594 0.000 2.402 45 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 45 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 45 G C 1.613 176.279 174.900 -0.390 0.000 1.162 45 G CA 0.807 45.249 45.100 -1.097 0.000 0.777 45 G HN 0.320 nan 8.290 nan 0.000 0.539 46 L N -0.464 120.578 121.223 -0.302 0.000 2.017 46 L HA 0.188 4.528 4.340 0.000 0.000 0.208 46 L C 2.521 179.216 176.870 -0.292 0.000 1.073 46 L CA 1.614 56.269 54.840 -0.309 0.000 0.745 46 L CB -0.510 41.289 42.059 -0.432 0.000 0.894 46 L HN 0.245 nan 8.230 nan 0.000 0.432 47 F N -0.797 119.030 119.950 -0.206 0.000 2.325 47 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 47 F C 2.392 178.104 175.800 -0.146 0.000 1.090 47 F CA 0.575 58.461 58.000 -0.190 0.000 1.392 47 F CB -0.323 38.522 39.000 -0.257 0.000 1.053 47 F HN 0.207 nan 8.300 nan 0.000 0.521 48 A N -0.337 122.494 122.820 0.018 0.000 2.014 48 A HA -0.125 4.195 4.320 0.000 0.000 0.218 48 A C 1.942 179.592 177.584 0.111 0.000 1.163 48 A CA 0.986 53.053 52.037 0.049 0.000 0.652 48 A CB -0.687 18.313 19.000 -0.000 0.000 0.808 48 A HN 0.354 nan 8.150 nan 0.000 0.449 49 L N -0.150 121.108 121.223 0.058 0.000 2.156 49 L HA -0.036 4.304 4.340 0.000 0.000 0.208 49 L C 2.242 179.080 176.870 -0.053 0.000 1.095 49 L CA 2.103 56.927 54.840 -0.027 0.000 0.770 49 L CB -0.370 41.587 42.059 -0.171 0.000 0.914 49 L HN 0.415 nan 8.230 nan 0.000 0.439 50 K N -0.589 119.799 120.400 -0.021 0.000 2.097 50 K HA -0.160 4.160 4.320 0.000 0.000 0.206 50 K C 1.357 177.967 176.600 0.016 0.000 1.049 50 K CA 1.471 57.759 56.287 0.002 0.000 0.933 50 K CB -0.051 32.496 32.500 0.077 0.000 0.717 50 K HN 0.405 nan 8.250 nan 0.000 0.442 51 N N 0.312 119.034 118.700 0.038 0.000 2.521 51 N HA 0.025 4.765 4.740 0.000 0.000 0.188 51 N C 0.644 176.174 175.510 0.034 0.000 1.146 51 N CA 0.986 54.056 53.050 0.033 0.000 0.893 51 N CB 0.731 39.240 38.487 0.037 0.000 0.975 51 N HN 0.432 nan 8.380 nan 0.000 0.451 52 G N 0.574 109.393 108.800 0.032 0.000 2.483 52 G HA2 -0.154 3.806 3.960 0.000 0.000 0.521 52 G HA3 -0.154 3.806 3.960 0.000 0.000 0.521 52 G C -2.317 172.631 174.900 0.079 0.000 1.278 52 G CA -0.603 44.515 45.100 0.029 0.000 0.965 52 G HN -0.023 nan 8.290 nan 0.000 0.504 53 P HA 0.117 nan 4.420 nan 0.000 0.229 53 P C 1.311 178.726 177.300 0.192 0.000 1.160 53 P CA 1.372 64.555 63.100 0.139 0.000 0.777 53 P CB 0.271 32.021 31.700 0.083 0.000 0.814 54 E N 0.295 120.576 120.200 0.136 0.000 2.072 54 E HA -0.040 4.310 4.350 0.000 0.000 0.190 54 E C 2.036 178.722 176.600 0.143 0.000 0.982 54 E CA 1.235 57.707 56.400 0.120 0.000 0.803 54 E CB -0.933 28.814 29.700 0.079 0.000 0.755 54 E HN 0.066 nan 8.360 nan 0.000 0.453 55 A N 0.548 123.464 122.820 0.159 0.000 2.016 55 A HA -0.108 4.212 4.320 0.000 0.000 0.217 55 A C 2.066 179.805 177.584 0.257 0.000 1.162 55 A CA 0.919 53.058 52.037 0.170 0.000 0.662 55 A CB -1.024 18.057 19.000 0.134 0.000 0.812 55 A HN 0.624 nan 8.150 nan 0.000 0.450 56 W N 0.874 122.234 121.300 0.100 0.000 2.381 56 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 56 W C 2.136 178.774 176.519 0.199 0.000 1.205 56 W CA 1.689 59.125 57.345 0.152 0.000 1.285 56 W CB -0.216 29.297 29.460 0.090 0.000 1.133 56 W HN 0.406 nan 8.180 nan 0.000 0.521 57 A N 1.069 123.992 122.820 0.172 0.000 1.933 57 A HA -0.094 4.226 4.320 0.000 0.000 0.218 57 A C 2.236 179.822 177.584 0.004 0.000 1.175 57 A CA 2.113 54.175 52.037 0.043 0.000 0.628 57 A CB -1.590 17.473 19.000 0.105 0.000 0.814 57 A HN 0.370 nan 8.150 nan 0.000 0.444 58 G N -1.834 107.008 108.800 0.070 0.000 2.443 58 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 58 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 58 G C 1.405 176.366 174.900 0.102 0.000 1.131 58 G CA 0.950 46.097 45.100 0.078 0.000 0.775 58 G HN 0.530 nan 8.290 nan 0.000 0.547 59 F N 0.936 120.839 119.950 -0.078 0.000 2.149 59 F HA -0.009 4.518 4.527 -0.000 0.000 0.294 59 F C 2.603 178.310 175.800 -0.155 0.000 1.095 59 F CA 0.996 58.932 58.000 -0.106 0.000 1.276 59 F CB 0.029 38.920 39.000 -0.182 0.000 1.023 59 F HN -0.013 nan 8.300 nan 0.000 0.480 60 V N 0.571 120.222 119.914 -0.440 0.000 2.332 60 V HA -0.335 3.785 4.120 0.000 0.000 0.248 60 V C 2.223 178.150 176.094 -0.277 0.000 1.055 60 V CA 2.277 64.300 62.300 -0.461 0.000 1.038 60 V CB -0.754 30.838 31.823 -0.385 0.000 0.651 60 V HN 0.406 nan 8.190 nan 0.000 0.450 61 D N -0.591 119.718 120.400 -0.152 0.000 2.158 61 D HA -0.239 4.401 4.640 0.000 0.000 0.197 61 D C 1.983 178.241 176.300 -0.070 0.000 0.995 61 D CA 1.597 55.550 54.000 -0.078 0.000 0.846 61 D CB -0.091 40.701 40.800 -0.013 0.000 0.941 61 D HN 0.491 nan 8.370 nan 0.000 0.456 62 F N 0.786 120.602 119.950 -0.223 0.000 2.146 62 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 62 F C 2.227 177.868 175.800 -0.265 0.000 1.096 62 F CA 0.835 58.706 58.000 -0.216 0.000 1.275 62 F CB -0.163 38.711 39.000 -0.211 0.000 1.008 62 F HN -0.112 nan 8.300 nan 0.000 0.480 63 L N -0.034 120.930 121.223 -0.432 0.000 2.362 63 L HA -0.164 4.176 4.340 0.000 0.000 0.219 63 L C 2.112 178.793 176.870 -0.314 0.000 1.134 63 L CA 0.965 55.540 54.840 -0.443 0.000 0.807 63 L CB -0.538 41.252 42.059 -0.448 0.000 0.927 63 L HN 0.288 nan 8.230 nan 0.000 0.447 64 Q N -0.716 118.928 119.800 -0.261 0.000 2.354 64 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 64 Q C 0.819 176.718 176.000 -0.169 0.000 0.933 64 Q CA -0.193 55.504 55.803 -0.177 0.000 0.901 64 Q CB 0.124 28.784 28.738 -0.131 0.000 1.007 64 Q HN 0.371 nan 8.270 nan 0.000 0.495 65 N N 1.692 120.259 118.700 -0.221 0.000 2.357 65 N HA -0.060 4.680 4.740 0.000 0.000 0.257 65 N C -2.050 173.355 175.510 -0.176 0.000 1.250 65 N CA -0.865 52.069 53.050 -0.194 0.000 0.862 65 N CB 1.093 39.431 38.487 -0.247 0.000 1.066 65 N HN -0.124 nan 8.380 nan 0.000 0.468 66 P HA -0.174 nan 4.420 nan 0.000 0.216 66 P C 1.432 178.669 177.300 -0.106 0.000 1.157 66 P CA 1.057 64.099 63.100 -0.097 0.000 0.880 66 P CB 0.242 31.899 31.700 -0.072 0.000 0.791 67 V N -0.457 119.387 119.914 -0.117 0.000 2.358 67 V HA -0.206 3.914 4.120 0.000 0.000 0.246 67 V C 2.359 178.367 176.094 -0.143 0.000 1.047 67 V CA 1.474 63.704 62.300 -0.117 0.000 1.035 67 V CB -1.153 30.606 31.823 -0.107 0.000 0.658 67 V HN 0.026 nan 8.190 nan 0.000 0.452 68 I N 0.268 120.712 120.570 -0.210 0.000 2.226 68 I HA -0.156 4.014 4.170 0.000 0.000 0.245 68 I C 2.485 178.523 176.117 -0.131 0.000 1.100 68 I CA 1.396 62.551 61.300 -0.242 0.000 1.374 68 I CB -1.263 36.391 38.000 -0.578 0.000 1.057 68 I HN 0.185 nan 8.210 nan 0.000 0.413 69 V N 1.147 120.979 119.914 -0.135 0.000 2.343 69 V HA -0.250 3.870 4.120 0.000 0.000 0.247 69 V C 2.534 178.599 176.094 -0.048 0.000 1.051 69 V CA 1.509 63.761 62.300 -0.080 0.000 1.036 69 V CB -0.441 31.332 31.823 -0.082 0.000 0.654 69 V HN 0.271 nan 8.190 nan 0.000 0.451 70 I N -0.219 120.313 120.570 -0.063 0.000 2.127 70 I HA -0.288 3.882 4.170 0.000 0.000 0.241 70 I C 2.355 178.443 176.117 -0.047 0.000 1.075 70 I CA 2.013 63.281 61.300 -0.054 0.000 1.334 70 I CB -0.351 37.611 38.000 -0.064 0.000 1.040 70 I HN 0.242 nan 8.210 nan 0.000 0.405 71 I N 0.911 121.443 120.570 -0.063 0.000 2.163 71 I HA -0.329 3.841 4.170 0.000 0.000 0.243 71 I C 2.103 178.239 176.117 0.031 0.000 1.085 71 I CA 1.463 62.718 61.300 -0.075 0.000 1.347 71 I CB -0.588 37.306 38.000 -0.175 0.000 1.044 71 I HN 0.298 nan 8.210 nan 0.000 0.408 72 N N 0.681 119.443 118.700 0.103 0.000 2.289 72 N HA -0.113 4.627 4.740 0.000 0.000 0.184 72 N C 1.848 177.390 175.510 0.052 0.000 1.016 72 N CA 1.123 54.261 53.050 0.147 0.000 0.872 72 N CB -0.336 38.241 38.487 0.149 0.000 0.973 72 N HN 0.356 nan 8.380 nan 0.000 0.433 73 L N 0.183 121.416 121.223 0.016 0.000 2.072 73 L HA -0.004 4.336 4.340 0.000 0.000 0.205 73 L C 1.934 178.800 176.870 -0.006 0.000 1.079 73 L CA 0.676 55.514 54.840 -0.003 0.000 0.752 73 L CB -0.270 41.782 42.059 -0.012 0.000 0.906 73 L HN 0.075 nan 8.230 nan 0.000 0.436 74 I N -0.606 119.958 120.570 -0.009 0.000 2.226 74 I HA -0.275 3.895 4.170 0.000 0.000 0.245 74 I C 2.462 178.578 176.117 -0.001 0.000 1.100 74 I CA 1.439 62.730 61.300 -0.014 0.000 1.374 74 I CB -0.645 37.331 38.000 -0.039 0.000 1.057 74 I HN 0.236 nan 8.210 nan 0.000 0.413 75 T N 1.333 115.901 114.554 0.023 0.000 2.684 75 T HA -0.205 4.145 4.350 0.000 0.000 0.267 75 T C 1.895 176.580 174.700 -0.025 0.000 1.036 75 T CA 1.474 63.599 62.100 0.042 0.000 1.148 75 T CB -0.421 68.531 68.868 0.140 0.000 0.863 75 T HN 0.192 nan 8.240 nan 0.000 0.436 76 L N 1.468 122.665 121.223 -0.043 0.000 2.042 76 L HA 0.006 4.346 4.340 0.000 0.000 0.210 76 L C 2.639 179.495 176.870 -0.024 0.000 1.076 76 L CA 1.964 56.767 54.840 -0.061 0.000 0.749 76 L CB -1.081 40.949 42.059 -0.048 0.000 0.893 76 L HN 0.242 nan 8.230 nan 0.000 0.432 77 A N -0.596 122.219 122.820 -0.007 0.000 1.908 77 A HA -0.137 4.183 4.320 0.000 0.000 0.218 77 A C 2.435 180.031 177.584 0.020 0.000 1.181 77 A CA 1.961 54.003 52.037 0.008 0.000 0.627 77 A CB -1.187 17.817 19.000 0.006 0.000 0.818 77 A HN 0.582 nan 8.150 nan 0.000 0.445 78 A N -0.350 122.479 122.820 0.015 0.000 1.930 78 A HA 0.237 4.557 4.320 0.000 0.000 0.217 78 A C 2.474 180.083 177.584 0.042 0.000 1.175 78 A CA 1.828 53.883 52.037 0.029 0.000 0.627 78 A CB -0.916 18.096 19.000 0.020 0.000 0.815 78 A HN 1.029 nan 8.150 nan 0.000 0.443 79 A N -0.160 122.665 122.820 0.008 0.000 1.902 79 A HA -0.060 4.260 4.320 0.000 0.000 0.217 79 A C 2.145 179.775 177.584 0.076 0.000 1.181 79 A CA 1.553 53.590 52.037 0.001 0.000 0.623 79 A CB -0.572 18.383 19.000 -0.075 0.000 0.818 79 A HN 0.466 nan 8.150 nan 0.000 0.443 80 L N -1.190 120.072 121.223 0.065 0.000 2.109 80 L HA -0.113 4.227 4.340 0.000 0.000 0.207 80 L C 2.492 179.437 176.870 0.126 0.000 1.086 80 L CA 0.870 55.769 54.840 0.097 0.000 0.760 80 L CB -0.419 41.692 42.059 0.086 0.000 0.910 80 L HN 0.462 nan 8.230 nan 0.000 0.437 81 L N -0.394 120.895 121.223 0.110 0.000 2.046 81 L HA -0.263 4.077 4.340 0.000 0.000 0.208 81 L C 2.581 179.543 176.870 0.153 0.000 1.077 81 L CA 1.988 56.893 54.840 0.108 0.000 0.747 81 L CB -0.595 41.511 42.059 0.078 0.000 0.896 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 H N -1.337 117.782 119.070 0.082 0.000 2.321 82 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 82 H C 1.936 177.382 175.328 0.196 0.000 1.087 82 H CA 2.364 58.482 56.048 0.117 0.000 1.319 82 H CB -0.269 29.521 29.762 0.047 0.000 1.379 82 H HN 0.361 nan 8.280 nan 0.000 0.501 83 T N 0.387 115.047 114.554 0.177 0.000 2.684 83 T HA -0.213 4.137 4.350 0.000 0.000 0.267 83 T C 1.910 176.657 174.700 0.078 0.000 1.036 83 T CA 1.811 63.984 62.100 0.122 0.000 1.148 83 T CB -0.297 68.520 68.868 -0.086 0.000 0.863 83 T HN 0.304 nan 8.240 nan 0.000 0.436 84 K N 1.416 121.895 120.400 0.132 0.000 2.009 84 K HA -0.157 4.163 4.320 0.000 0.000 0.210 84 K C 2.391 179.125 176.600 0.224 0.000 1.049 84 K CA 2.419 58.851 56.287 0.241 0.000 0.929 84 K CB -0.968 31.654 32.500 0.204 0.000 0.714 84 K HN 0.522 nan 8.250 nan 0.000 0.440 85 T N -2.056 112.600 114.554 0.169 0.000 2.770 85 T HA -0.163 4.187 4.350 0.000 0.000 0.263 85 T C 1.821 176.611 174.700 0.150 0.000 1.039 85 T CA 0.953 63.135 62.100 0.137 0.000 1.142 85 T CB -1.005 67.927 68.868 0.106 0.000 0.868 85 T HN 0.478 nan 8.240 nan 0.000 0.435 86 W N 1.572 122.829 121.300 -0.070 0.000 2.318 86 W HA -0.168 4.492 4.660 0.000 0.000 0.313 86 W C 1.593 178.061 176.519 -0.086 0.000 1.221 86 W CA 1.028 58.271 57.345 -0.169 0.000 1.266 86 W CB -0.637 28.563 29.460 -0.434 0.000 1.150 86 W HN 0.321 nan 8.180 nan 0.000 0.496 87 F N 0.901 120.843 119.950 -0.013 0.000 2.451 87 F HA -0.136 4.391 4.527 0.000 0.000 0.299 87 F C 2.242 178.005 175.800 -0.062 0.000 1.101 87 F CA 1.435 59.392 58.000 -0.071 0.000 1.436 87 F CB -0.353 38.562 39.000 -0.142 0.000 1.074 87 F HN -0.066 nan 8.300 nan 0.000 0.553 88 E N 0.005 120.284 120.200 0.132 0.000 2.250 88 E HA -0.020 4.330 4.350 0.000 0.000 0.192 88 E C 2.062 178.644 176.600 -0.031 0.000 0.986 88 E CA 0.533 56.976 56.400 0.072 0.000 0.849 88 E CB 0.027 29.785 29.700 0.096 0.000 0.797 88 E HN 0.440 nan 8.360 nan 0.000 0.482 89 L N 0.402 121.548 121.223 -0.127 0.000 2.249 89 L HA 0.116 4.456 4.340 0.000 0.000 0.207 89 L C 2.516 179.208 176.870 -0.297 0.000 1.090 89 L CA 0.424 55.151 54.840 -0.189 0.000 0.802 89 L CB -0.281 41.655 42.059 -0.204 0.000 0.947 89 L HN 0.099 nan 8.230 nan 0.000 0.453 90 A N 1.408 123.957 122.820 -0.453 0.000 1.877 90 A HA -0.109 4.211 4.320 0.000 0.000 0.216 90 A C 0.065 177.513 177.584 -0.227 0.000 1.186 90 A CA 1.610 53.378 52.037 -0.448 0.000 0.620 90 A CB -1.765 16.901 19.000 -0.557 0.000 0.822 90 A HN 0.294 nan 8.150 nan 0.000 0.443 91 P HA -0.131 nan 4.420 nan 0.000 0.220 91 P C 0.646 177.907 177.300 -0.064 0.000 1.148 91 P CA 0.999 64.052 63.100 -0.078 0.000 0.803 91 P CB -0.176 31.505 31.700 -0.032 0.000 0.782 92 K N -0.233 120.124 120.400 -0.072 0.000 2.574 92 K HA 0.110 4.430 4.320 0.000 0.000 0.193 92 K C 1.620 178.186 176.600 -0.056 0.000 1.035 92 K CA 0.671 56.929 56.287 -0.050 0.000 0.982 92 K CB -0.159 32.318 32.500 -0.039 0.000 0.795 92 K HN 0.119 nan 8.250 nan 0.000 0.491 93 A N 0.800 123.575 122.820 -0.075 0.000 2.197 93 A HA 0.287 4.607 4.320 0.000 0.000 0.210 93 A C 0.895 178.450 177.584 -0.048 0.000 1.180 93 A CA -0.034 51.963 52.037 -0.065 0.000 0.846 93 A CB 0.389 19.334 19.000 -0.090 0.000 0.884 93 A HN 0.183 nan 8.150 nan 0.000 0.487 94 A N 0.683 123.476 122.820 -0.046 0.000 2.320 94 A HA 0.546 4.866 4.320 0.000 0.000 0.287 94 A C -0.340 177.231 177.584 -0.021 0.000 1.181 94 A CA -0.399 51.619 52.037 -0.031 0.000 0.831 94 A CB -0.158 18.824 19.000 -0.030 0.000 1.102 94 A HN 0.266 nan 8.150 nan 0.000 0.513 95 N N 2.390 121.081 118.700 -0.016 0.000 2.564 95 N HA 0.571 5.311 4.740 0.000 0.000 0.248 95 N C -1.215 174.290 175.510 -0.007 0.000 0.986 95 N CA -0.146 52.898 53.050 -0.010 0.000 0.921 95 N CB 0.166 38.648 38.487 -0.010 0.000 1.136 95 N HN 0.540 nan 8.380 nan 0.000 0.509 96 I N 2.511 123.079 120.570 -0.005 0.000 2.828 96 I HA 0.481 4.651 4.170 0.000 0.000 0.302 96 I C -0.622 175.494 176.117 -0.000 0.000 1.101 96 I CA -0.994 60.304 61.300 -0.002 0.000 1.031 96 I CB 2.148 40.147 38.000 -0.002 0.000 1.231 96 I HN 0.220 nan 8.210 nan 0.000 0.427 97 I N 5.333 125.903 120.570 0.000 0.000 2.382 97 I HA 0.370 4.540 4.170 0.000 0.000 0.286 97 I C -0.300 175.818 176.117 0.003 0.000 1.002 97 I CA -0.655 60.646 61.300 0.001 0.000 1.135 97 I CB 1.460 39.460 38.000 0.001 0.000 1.288 97 I HN 0.130 nan 8.210 nan 0.000 0.448 98 V N 7.768 127.685 119.914 0.004 0.000 2.427 98 V HA 0.466 4.586 4.120 0.000 0.000 0.286 98 V C 0.748 176.844 176.094 0.004 0.000 1.034 98 V CA -0.514 61.789 62.300 0.004 0.000 0.893 98 V CB 1.468 33.295 31.823 0.006 0.000 0.982 98 V HN 0.778 nan 8.190 nan 0.000 0.452 99 K N 3.307 123.709 120.400 0.004 0.000 2.075 99 K HA -0.253 4.067 4.320 0.000 0.000 0.144 99 K C 0.160 176.761 176.600 0.003 0.000 1.038 99 K CA 1.973 58.262 56.287 0.003 0.000 0.321 99 K CB -0.951 31.551 32.500 0.003 0.000 0.709 99 K HN 0.832 nan 8.250 nan 0.000 0.762 100 D N 2.131 122.533 120.400 0.002 0.000 2.501 100 D HA 0.227 4.867 4.640 0.000 0.000 0.224 100 D C -0.494 175.807 176.300 0.002 0.000 1.202 100 D CA 0.209 54.210 54.000 0.002 0.000 0.829 100 D CB 0.548 41.349 40.800 0.002 0.000 1.023 100 D HN 0.228 nan 8.370 nan 0.000 0.499 101 E N 0.296 120.498 120.200 0.002 0.000 2.343 101 E HA 0.285 4.635 4.350 0.000 0.000 0.270 101 E C -0.540 176.062 176.600 0.003 0.000 0.895 101 E CA -0.997 55.405 56.400 0.002 0.000 0.767 101 E CB 2.399 32.101 29.700 0.003 0.000 1.248 101 E HN -0.179 nan 8.360 nan 0.000 0.440 102 K N 2.548 122.949 120.400 0.002 0.000 2.416 102 K HA 0.118 4.438 4.320 0.000 0.000 0.283 102 K C 0.036 176.638 176.600 0.004 0.000 1.037 102 K CA -0.044 56.245 56.287 0.002 0.000 0.995 102 K CB 0.573 33.074 32.500 0.001 0.000 0.938 102 K HN 0.477 nan 8.250 nan 0.000 0.475 103 M N 3.017 122.619 119.600 0.004 0.000 2.245 103 M HA 0.077 4.557 4.480 0.000 0.000 0.330 103 M C 0.454 176.759 176.300 0.007 0.000 1.098 103 M CA 0.377 55.681 55.300 0.006 0.000 1.172 103 M CB 0.617 33.221 32.600 0.006 0.000 1.467 103 M HN 0.862 nan 8.290 nan 0.000 0.454 104 G N 2.701 111.507 108.800 0.011 0.000 2.502 104 G HA2 0.459 4.419 3.960 0.000 0.000 0.305 104 G HA3 0.459 4.419 3.960 0.000 0.000 0.305 104 G C -2.165 172.746 174.900 0.018 0.000 1.190 104 G CA -1.010 44.099 45.100 0.014 0.000 0.933 104 G HN 0.563 nan 8.290 nan 0.000 0.503 105 P HA 0.033 nan 4.420 nan 0.000 0.227 105 P C 0.924 178.252 177.300 0.045 0.000 1.161 105 P CA 0.677 63.793 63.100 0.027 0.000 0.788 105 P CB 0.556 32.271 31.700 0.026 0.000 0.822 106 E N 1.114 121.340 120.200 0.044 0.000 2.058 106 E HA -0.131 4.219 4.350 0.000 0.000 0.194 106 E C -0.446 176.191 176.600 0.062 0.000 0.997 106 E CA 1.911 58.343 56.400 0.053 0.000 0.801 106 E CB -2.070 27.652 29.700 0.038 0.000 0.746 106 E HN 0.436 nan 8.360 nan 0.000 0.450 107 P HA -0.080 nan 4.420 nan 0.000 0.221 107 P C 1.193 178.532 177.300 0.066 0.000 1.150 107 P CA 1.104 64.235 63.100 0.051 0.000 0.800 107 P CB 0.085 31.807 31.700 0.036 0.000 0.787 108 I N -0.518 120.089 120.570 0.062 0.000 2.233 108 I HA -0.173 3.997 4.170 0.000 0.000 0.243 108 I C 2.596 178.781 176.117 0.113 0.000 1.093 108 I CA 1.081 62.419 61.300 0.064 0.000 1.380 108 I CB -0.629 37.391 38.000 0.033 0.000 1.067 108 I HN -0.215 nan 8.210 nan 0.000 0.413 109 I N 0.777 121.435 120.570 0.145 0.000 2.208 109 I HA -0.325 3.845 4.170 0.000 0.000 0.245 109 I C 2.588 178.897 176.117 0.321 0.000 1.097 109 I CA 1.505 62.957 61.300 0.254 0.000 1.363 109 I CB -0.462 37.691 38.000 0.256 0.000 1.051 109 I HN 0.180 nan 8.210 nan 0.000 0.413 110 K N 0.706 121.239 120.400 0.221 0.000 2.152 110 K HA -0.154 4.166 4.320 0.000 0.000 0.206 110 K C 2.214 178.936 176.600 0.203 0.000 1.048 110 K CA 1.569 57.976 56.287 0.200 0.000 0.933 110 K CB 0.061 32.628 32.500 0.113 0.000 0.721 110 K HN 0.251 nan 8.250 nan 0.000 0.447 111 S N 1.085 116.887 115.700 0.171 0.000 2.371 111 S HA -0.053 4.417 4.470 0.000 0.000 0.224 111 S C 1.840 176.552 174.600 0.186 0.000 1.029 111 S CA 0.829 59.115 58.200 0.144 0.000 0.978 111 S CB -0.133 63.125 63.200 0.098 0.000 0.833 111 S HN 0.232 nan 8.310 nan 0.000 0.466 112 L N -0.619 120.750 121.223 0.244 0.000 2.056 112 L HA -0.085 4.255 4.340 0.000 0.000 0.207 112 L C 2.353 179.454 176.870 0.386 0.000 1.078 112 L CA 1.320 56.358 54.840 0.330 0.000 0.749 112 L CB -0.531 41.771 42.059 0.405 0.000 0.901 112 L HN 0.369 nan 8.230 nan 0.000 0.433 113 W N -0.043 121.392 121.300 0.225 0.000 2.358 113 W HA -0.170 4.490 4.660 0.000 0.000 0.303 113 W C 2.724 179.265 176.519 0.037 0.000 1.208 113 W CA 1.104 58.444 57.345 -0.009 0.000 1.274 113 W CB -0.263 29.140 29.460 -0.095 0.000 1.138 113 W HN 0.102 nan 8.180 nan 0.000 0.515 114 A N -0.276 122.717 122.820 0.289 0.000 1.933 114 A HA -0.175 4.145 4.320 0.000 0.000 0.218 114 A C 1.952 179.621 177.584 0.141 0.000 1.175 114 A CA 2.055 54.198 52.037 0.177 0.000 0.628 114 A CB -1.047 18.033 19.000 0.133 0.000 0.814 114 A HN 0.116 nan 8.150 nan 0.000 0.444 115 V N -0.489 119.514 119.914 0.148 0.000 2.379 115 V HA -0.187 3.933 4.120 0.000 0.000 0.245 115 V C 2.715 178.876 176.094 0.113 0.000 1.044 115 V CA 2.341 64.709 62.300 0.113 0.000 1.036 115 V CB -1.175 30.710 31.823 0.103 0.000 0.664 115 V HN 0.598 nan 8.190 nan 0.000 0.453 116 T N 0.138 114.777 114.554 0.141 0.000 2.708 116 T HA -0.178 4.172 4.350 0.000 0.000 0.266 116 T C 1.977 176.745 174.700 0.114 0.000 1.037 116 T CA 1.730 63.894 62.100 0.108 0.000 1.146 116 T CB -0.267 68.606 68.868 0.009 0.000 0.865 116 T HN 0.265 nan 8.240 nan 0.000 0.435 117 V N 1.216 121.218 119.914 0.147 0.000 2.287 117 V HA -0.169 3.951 4.120 0.000 0.000 0.248 117 V C 2.684 178.827 176.094 0.082 0.000 1.053 117 V CA 1.400 63.772 62.300 0.120 0.000 1.027 117 V CB -0.778 31.116 31.823 0.118 0.000 0.646 117 V HN 0.307 nan 8.190 nan 0.000 0.447 118 V N 0.269 120.226 119.914 0.072 0.000 2.252 118 V HA -0.324 3.796 4.120 0.000 0.000 0.249 118 V C 2.700 178.822 176.094 0.045 0.000 1.056 118 V CA 2.329 64.657 62.300 0.046 0.000 1.022 118 V CB -1.211 30.635 31.823 0.038 0.000 0.641 118 V HN 0.581 nan 8.190 nan 0.000 0.445 119 A N -0.700 122.152 122.820 0.053 0.000 1.858 119 A HA -0.243 4.077 4.320 0.000 0.000 0.216 119 A C 2.393 180.014 177.584 0.061 0.000 1.190 119 A CA 2.547 54.614 52.037 0.050 0.000 0.617 119 A CB -1.160 17.869 19.000 0.047 0.000 0.827 119 A HN 0.484 nan 8.150 nan 0.000 0.443 120 T N 0.298 114.894 114.554 0.069 0.000 2.737 120 T HA -0.149 4.201 4.350 0.000 0.000 0.269 120 T C 1.744 176.497 174.700 0.088 0.000 1.040 120 T CA 1.699 63.845 62.100 0.076 0.000 1.142 120 T CB -0.437 68.480 68.868 0.082 0.000 0.861 120 T HN 0.432 nan 8.240 nan 0.000 0.456 121 I N 0.208 120.827 120.570 0.082 0.000 2.233 121 I HA -0.113 4.057 4.170 0.000 0.000 0.243 121 I C 2.455 178.645 176.117 0.121 0.000 1.093 121 I CA 0.681 62.036 61.300 0.091 0.000 1.380 121 I CB -0.404 37.627 38.000 0.052 0.000 1.067 121 I HN 0.068 nan 8.210 nan 0.000 0.413 122 V N 1.533 121.499 119.914 0.085 0.000 2.252 122 V HA -0.330 3.790 4.120 0.000 0.000 0.249 122 V C 2.342 178.527 176.094 0.152 0.000 1.056 122 V CA 2.209 64.568 62.300 0.098 0.000 1.022 122 V CB -0.480 31.367 31.823 0.041 0.000 0.641 122 V HN 0.323 nan 8.190 nan 0.000 0.445 123 I N -0.811 119.826 120.570 0.111 0.000 2.179 123 I HA -0.270 3.900 4.170 0.000 0.000 0.242 123 I C 2.371 178.573 176.117 0.141 0.000 1.088 123 I CA 1.552 62.913 61.300 0.102 0.000 1.357 123 I CB -0.397 37.649 38.000 0.077 0.000 1.051 123 I HN 0.238 nan 8.210 nan 0.000 0.409 124 L N -0.398 120.925 121.223 0.167 0.000 2.081 124 L HA -0.276 4.064 4.340 0.000 0.000 0.212 124 L C 2.512 179.559 176.870 0.295 0.000 1.080 124 L CA 1.577 56.538 54.840 0.203 0.000 0.754 124 L CB -0.504 41.679 42.059 0.207 0.000 0.893 124 L HN 0.229 nan 8.230 nan 0.000 0.433 125 F N -0.234 119.823 119.950 0.180 0.000 2.074 125 F HA -0.166 4.361 4.527 0.000 0.000 0.293 125 F C 2.283 178.229 175.800 0.244 0.000 1.116 125 F CA 1.572 59.721 58.000 0.249 0.000 1.212 125 F CB -0.393 38.702 39.000 0.159 0.000 0.998 125 F HN -0.281 nan 8.300 nan 0.000 0.471 126 V N 0.727 120.760 119.914 0.199 0.000 2.380 126 V HA -0.340 3.780 4.120 0.000 0.000 0.251 126 V C 2.655 178.785 176.094 0.060 0.000 1.063 126 V CA 1.909 64.234 62.300 0.041 0.000 1.055 126 V CB -1.703 30.088 31.823 -0.054 0.000 0.657 126 V HN 0.507 nan 8.190 nan 0.000 0.455 127 A N -0.778 122.078 122.820 0.060 0.000 1.898 127 A HA 0.018 4.338 4.320 0.000 0.000 0.214 127 A C 2.152 179.729 177.584 -0.012 0.000 1.183 127 A CA 1.486 53.549 52.037 0.043 0.000 0.622 127 A CB -0.227 18.806 19.000 0.056 0.000 0.824 127 A HN 0.504 nan 8.150 nan 0.000 0.444 128 L N -3.406 117.777 121.223 -0.066 0.000 2.349 128 L HA 0.115 4.455 4.340 0.000 0.000 0.200 128 L C 1.631 178.233 176.870 -0.448 0.000 1.064 128 L CA 0.674 55.341 54.840 -0.287 0.000 0.821 128 L CB -0.095 41.713 42.059 -0.417 0.000 1.027 128 L HN 0.409 nan 8.230 nan 0.000 0.476 129 Y N -1.712 118.473 120.300 -0.193 0.000 2.507 129 Y HA 0.095 4.645 4.550 -0.000 0.000 0.254 129 Y C 0.855 176.491 175.900 -0.440 0.000 1.171 129 Y CA -0.846 57.070 58.100 -0.307 0.000 1.238 129 Y CB 0.227 38.510 38.460 -0.295 0.000 1.148 129 Y HN 0.176 nan 8.280 nan 0.000 0.525 130 W N 0.000 121.035 121.300 -0.442 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.153 57.345 -0.320 0.000 1.226 130 W CB 0.000 29.320 29.460 -0.234 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535