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 1p17_1_A DATA FIRST_RESID 2 DATA SEQUENCE PREYEFAEKI LFTEEEIRTR IKEVAKRIAD DYKGKGLRPY VNPLVLISVL DATA SEQUENCE RGSFMFTADL CRALCDFNVP VRMEFICVSS YGXXXTSSGQ VRMLLDTRHS DATA SEQUENCE IEGHHVLIVE DIVDTALTLN YLYHMYFTRR PASLKTVVLL DKREGRRVPF DATA SEQUENCE SADYVVANIP NAFVIGYGLD YDDTYRELRD IVVLRPEVYA EREAARQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.203 177.300 -0.162 0.000 1.155 2 P CA 0.000 63.040 63.100 -0.099 0.000 0.800 2 P CB 0.000 31.640 31.700 -0.100 0.000 0.726 3 R N 0.782 121.143 120.500 -0.232 0.000 2.594 3 R HA 0.402 4.752 4.340 0.016 0.000 0.272 3 R C -0.068 175.858 176.300 -0.624 0.000 1.074 3 R CA -0.298 55.559 56.100 -0.406 0.000 1.105 3 R CB 0.463 30.474 30.300 -0.483 0.000 1.008 3 R HN 0.309 nan 8.270 nan 0.000 0.472 4 E N 2.583 122.437 120.200 -0.578 0.000 2.179 4 E HA 0.179 4.538 4.350 0.016 0.000 0.275 4 E C -1.057 175.182 176.600 -0.603 0.000 0.945 4 E CA -0.325 55.787 56.400 -0.480 0.000 0.792 4 E CB 1.593 31.153 29.700 -0.232 0.000 1.125 4 E HN 0.511 nan 8.360 nan 0.000 0.397 5 Y N 1.214 121.351 120.300 -0.272 0.000 2.402 5 Y HA 0.078 4.637 4.550 0.015 0.000 0.325 5 Y C 1.480 177.067 175.900 -0.521 0.000 1.009 5 Y CA -0.572 57.199 58.100 -0.549 0.000 1.278 5 Y CB 1.393 39.385 38.460 -0.780 0.000 1.105 5 Y HN 0.605 nan 8.280 nan 0.000 0.476 6 E N 3.186 123.261 120.200 -0.208 0.000 2.070 6 E HA -0.260 4.100 4.350 0.016 0.000 0.197 6 E C 1.252 177.819 176.600 -0.054 0.000 1.004 6 E CA 2.326 58.680 56.400 -0.076 0.000 0.805 6 E CB -0.101 29.628 29.700 0.048 0.000 0.744 6 E HN 0.765 nan 8.360 nan 0.000 0.451 7 F N 0.312 120.292 119.950 0.049 0.000 2.748 7 F HA 0.393 4.929 4.527 0.015 0.000 0.299 7 F C 0.604 176.369 175.800 -0.058 0.000 1.154 7 F CA -0.032 57.964 58.000 -0.007 0.000 1.446 7 F CB -0.405 38.560 39.000 -0.059 0.000 1.112 7 F HN 0.010 nan 8.300 nan 0.000 0.584 8 A N 1.151 123.774 122.820 -0.330 0.000 2.303 8 A HA 0.397 4.727 4.320 0.016 0.000 0.317 8 A C 1.215 178.761 177.584 -0.064 0.000 1.149 8 A CA -0.130 51.814 52.037 -0.155 0.000 0.822 8 A CB 0.692 19.558 19.000 -0.222 0.000 1.131 8 A HN 0.505 nan 8.150 nan 0.000 0.493 9 E N 1.321 121.507 120.200 -0.023 0.000 2.216 9 E HA 0.088 4.448 4.350 0.016 0.000 0.192 9 E C 0.379 176.959 176.600 -0.032 0.000 0.973 9 E CA 0.858 57.246 56.400 -0.019 0.000 0.851 9 E CB 0.045 29.742 29.700 -0.004 0.000 0.804 9 E HN 0.639 nan 8.360 nan 0.000 0.477 10 K N -0.205 120.174 120.400 -0.035 0.000 2.660 10 K HA 0.263 4.593 4.320 0.016 0.000 0.285 10 K C -1.846 174.728 176.600 -0.044 0.000 0.997 10 K CA -0.791 55.468 56.287 -0.047 0.000 0.861 10 K CB 0.882 33.347 32.500 -0.058 0.000 1.469 10 K HN -0.056 nan 8.250 nan 0.000 0.395 11 I N 3.111 123.648 120.570 -0.054 0.000 2.359 11 I HA 0.239 4.418 4.170 0.016 0.000 0.294 11 I C 0.885 176.910 176.117 -0.154 0.000 0.987 11 I CA -0.412 60.859 61.300 -0.049 0.000 1.225 11 I CB 1.388 39.383 38.000 -0.008 0.000 1.366 11 I HN 0.705 nan 8.210 nan 0.000 0.466 12 L N 5.075 126.169 121.223 -0.214 0.000 2.202 12 L HA 0.276 4.625 4.340 0.016 0.000 0.205 12 L C -0.475 175.808 176.870 -0.979 0.000 1.083 12 L CA 0.980 55.475 54.840 -0.575 0.000 0.790 12 L CB 0.142 41.907 42.059 -0.490 0.000 0.942 12 L HN 0.397 nan 8.230 nan 0.000 0.452 13 F N -1.893 118.028 119.950 -0.047 0.000 2.628 13 F HA 0.330 4.867 4.527 0.017 0.000 0.309 13 F C 0.064 175.827 175.800 -0.061 0.000 1.108 13 F CA -1.149 56.810 58.000 -0.068 0.000 0.971 13 F CB 1.420 40.352 39.000 -0.113 0.000 1.279 13 F HN -0.304 nan 8.300 nan 0.000 0.441 14 T N -2.623 112.005 114.554 0.125 0.000 2.944 14 T HA 0.323 4.683 4.350 0.016 0.000 0.284 14 T C 0.865 175.579 174.700 0.023 0.000 1.010 14 T CA -0.623 61.517 62.100 0.067 0.000 1.025 14 T CB 2.043 70.937 68.868 0.043 0.000 1.079 14 T HN 0.819 nan 8.240 nan 0.000 0.516 15 E N 0.639 120.853 120.200 0.024 0.000 2.068 15 E HA -0.284 4.075 4.350 0.016 0.000 0.207 15 E C 1.854 178.448 176.600 -0.009 0.000 1.032 15 E CA 2.050 58.451 56.400 0.001 0.000 0.839 15 E CB -0.031 29.705 29.700 0.059 0.000 0.758 15 E HN 0.743 nan 8.360 nan 0.000 0.457 16 E N 0.622 120.831 120.200 0.015 0.000 2.085 16 E HA -0.225 4.135 4.350 0.016 0.000 0.194 16 E C 1.971 178.577 176.600 0.010 0.000 0.994 16 E CA 1.243 57.653 56.400 0.015 0.000 0.801 16 E CB -0.487 29.225 29.700 0.020 0.000 0.743 16 E HN 0.503 nan 8.360 nan 0.000 0.453 17 E N 0.541 120.753 120.200 0.020 0.000 2.077 17 E HA -0.112 4.247 4.350 0.016 0.000 0.193 17 E C 2.292 178.882 176.600 -0.018 0.000 0.989 17 E CA 0.858 57.282 56.400 0.040 0.000 0.800 17 E CB -0.146 29.626 29.700 0.121 0.000 0.746 17 E HN 0.281 nan 8.360 nan 0.000 0.452 18 I N 0.470 120.988 120.570 -0.087 0.000 2.233 18 I HA -0.226 3.954 4.170 0.016 0.000 0.243 18 I C 2.718 178.768 176.117 -0.111 0.000 1.093 18 I CA 0.738 61.910 61.300 -0.214 0.000 1.380 18 I CB -0.281 37.447 38.000 -0.454 0.000 1.067 18 I HN 0.019 nan 8.210 nan 0.000 0.413 19 R N 0.739 121.208 120.500 -0.053 0.000 2.133 19 R HA -0.203 4.147 4.340 0.016 0.000 0.247 19 R C 2.175 178.488 176.300 0.023 0.000 1.151 19 R CA 2.291 58.398 56.100 0.012 0.000 0.971 19 R CB -0.321 29.995 30.300 0.026 0.000 0.866 19 R HN 0.315 nan 8.270 nan 0.000 0.447 20 T N 0.568 115.128 114.554 0.009 0.000 2.668 20 T HA -0.049 4.311 4.350 0.016 0.000 0.262 20 T C 1.809 176.517 174.700 0.014 0.000 1.045 20 T CA 0.768 62.881 62.100 0.021 0.000 1.152 20 T CB -0.187 68.693 68.868 0.019 0.000 0.864 20 T HN 0.162 nan 8.240 nan 0.000 0.419 21 R N 0.869 121.357 120.500 -0.020 0.000 2.127 21 R HA 0.057 4.406 4.340 0.016 0.000 0.238 21 R C 2.304 178.603 176.300 -0.002 0.000 1.134 21 R CA 0.958 57.038 56.100 -0.033 0.000 0.975 21 R CB -1.000 29.235 30.300 -0.109 0.000 0.865 21 R HN 0.496 nan 8.270 nan 0.000 0.447 22 I N 0.850 121.437 120.570 0.028 0.000 2.252 22 I HA -0.249 3.930 4.170 0.016 0.000 0.245 22 I C 2.834 178.989 176.117 0.062 0.000 1.102 22 I CA 1.740 63.093 61.300 0.089 0.000 1.385 22 I CB -0.428 37.663 38.000 0.152 0.000 1.064 22 I HN 0.157 nan 8.210 nan 0.000 0.414 23 K N 0.923 121.371 120.400 0.080 0.000 2.032 23 K HA -0.234 4.096 4.320 0.016 0.000 0.209 23 K C 1.879 178.499 176.600 0.033 0.000 1.048 23 K CA 2.016 58.387 56.287 0.140 0.000 0.927 23 K CB -1.104 31.496 32.500 0.168 0.000 0.712 23 K HN 0.419 nan 8.250 nan 0.000 0.441 24 E N -0.024 120.182 120.200 0.009 0.000 2.110 24 E HA -0.090 4.269 4.350 0.016 0.000 0.193 24 E C 2.079 178.623 176.600 -0.092 0.000 0.988 24 E CA 1.296 57.672 56.400 -0.041 0.000 0.804 24 E CB -0.083 29.613 29.700 -0.006 0.000 0.745 24 E HN 0.323 nan 8.360 nan 0.000 0.458 25 V N 0.756 120.637 119.914 -0.056 0.000 2.453 25 V HA -0.191 3.939 4.120 0.016 0.000 0.247 25 V C 2.210 178.183 176.094 -0.203 0.000 1.048 25 V CA 1.532 63.795 62.300 -0.062 0.000 1.049 25 V CB -0.647 31.188 31.823 0.019 0.000 0.672 25 V HN 0.325 nan 8.190 nan 0.000 0.457 26 A N 0.586 123.283 122.820 -0.205 0.000 1.883 26 A HA -0.292 4.037 4.320 0.016 0.000 0.217 26 A C 2.231 179.459 177.584 -0.594 0.000 1.186 26 A CA 2.448 54.313 52.037 -0.286 0.000 0.624 26 A CB -0.536 18.417 19.000 -0.077 0.000 0.822 26 A HN 0.478 nan 8.150 nan 0.000 0.444 27 K N -0.067 119.797 120.400 -0.894 0.000 2.020 27 K HA -0.216 4.114 4.320 0.016 0.000 0.212 27 K C 2.148 178.452 176.600 -0.492 0.000 1.050 27 K CA 2.084 57.692 56.287 -1.131 0.000 0.929 27 K CB -0.329 31.733 32.500 -0.730 0.000 0.714 27 K HN 0.284 nan 8.250 nan 0.000 0.443 28 R N 0.752 121.089 120.500 -0.272 0.000 2.083 28 R HA -0.015 4.335 4.340 0.016 0.000 0.237 28 R C 2.179 178.445 176.300 -0.057 0.000 1.137 28 R CA 1.980 58.029 56.100 -0.085 0.000 0.951 28 R CB -0.794 29.541 30.300 0.059 0.000 0.851 28 R HN 0.422 nan 8.270 nan 0.000 0.434 29 I N 0.267 120.708 120.570 -0.215 0.000 2.151 29 I HA -0.320 3.860 4.170 0.016 0.000 0.243 29 I C 2.338 178.468 176.117 0.022 0.000 1.080 29 I CA 1.593 62.778 61.300 -0.191 0.000 1.339 29 I CB -0.552 37.176 38.000 -0.454 0.000 1.039 29 I HN 0.330 nan 8.210 nan 0.000 0.409 30 A N 0.290 123.043 122.820 -0.112 0.000 1.908 30 A HA -0.269 4.060 4.320 0.016 0.000 0.218 30 A C 1.990 179.584 177.584 0.017 0.000 1.181 30 A CA 2.211 54.225 52.037 -0.038 0.000 0.627 30 A CB -0.621 18.333 19.000 -0.076 0.000 0.818 30 A HN 0.366 nan 8.150 nan 0.000 0.445 31 D N 0.125 120.512 120.400 -0.021 0.000 2.117 31 D HA -0.113 4.536 4.640 0.016 0.000 0.197 31 D C 1.431 177.741 176.300 0.016 0.000 0.987 31 D CA 1.336 55.336 54.000 0.000 0.000 0.829 31 D CB -0.302 40.488 40.800 -0.016 0.000 0.961 31 D HN 0.455 nan 8.370 nan 0.000 0.460 32 D N -0.383 120.042 120.400 0.043 0.000 2.097 32 D HA -0.140 4.509 4.640 0.016 0.000 0.197 32 D C 1.616 177.834 176.300 -0.137 0.000 0.984 32 D CA 0.815 54.796 54.000 -0.032 0.000 0.826 32 D CB -0.365 40.442 40.800 0.011 0.000 0.973 32 D HN 0.362 nan 8.370 nan 0.000 0.460 33 Y N 1.015 121.287 120.300 -0.047 0.000 2.529 33 Y HA 0.079 4.637 4.550 0.013 0.000 0.290 33 Y C 2.125 177.970 175.900 -0.092 0.000 1.177 33 Y CA -0.002 58.038 58.100 -0.101 0.000 1.305 33 Y CB 0.013 38.398 38.460 -0.126 0.000 1.047 33 Y HN -0.164 nan 8.280 nan 0.000 0.522 34 K N 0.302 120.735 120.400 0.055 0.000 2.147 34 K HA -0.105 4.224 4.320 0.016 0.000 0.205 34 K C 1.909 178.512 176.600 0.005 0.000 1.049 34 K CA 1.235 57.540 56.287 0.030 0.000 0.936 34 K CB -0.394 32.120 32.500 0.023 0.000 0.722 34 K HN 0.451 nan 8.250 nan 0.000 0.446 35 G N 0.291 109.079 108.800 -0.020 0.000 3.088 35 G HA2 -0.046 3.924 3.960 0.016 0.000 0.212 35 G HA3 -0.046 3.924 3.960 0.016 0.000 0.212 35 G C 1.136 176.019 174.900 -0.029 0.000 1.173 35 G CA -0.169 44.917 45.100 -0.023 0.000 0.779 35 G HN 0.102 nan 8.290 nan 0.000 0.540 36 K N 0.132 120.504 120.400 -0.046 0.000 2.168 36 K HA 0.185 4.515 4.320 0.016 0.000 0.201 36 K C 1.405 178.005 176.600 -0.001 0.000 1.049 36 K CA 0.833 57.084 56.287 -0.061 0.000 0.974 36 K CB 0.254 32.602 32.500 -0.253 0.000 0.792 36 K HN 0.362 nan 8.250 nan 0.000 0.463 37 G N 1.936 110.737 108.800 0.002 0.000 2.309 37 G HA2 -0.127 3.843 3.960 0.016 0.000 0.183 37 G HA3 -0.127 3.843 3.960 0.016 0.000 0.183 37 G C -0.516 174.402 174.900 0.031 0.000 1.063 37 G CA -0.604 44.509 45.100 0.022 0.000 0.768 37 G HN -0.022 nan 8.290 nan 0.000 0.490 38 L N 0.634 121.869 121.223 0.021 0.000 2.513 38 L HA 0.393 4.742 4.340 0.016 0.000 0.272 38 L C 1.053 177.935 176.870 0.020 0.000 1.187 38 L CA 0.934 55.787 54.840 0.022 0.000 0.895 38 L CB -0.022 42.032 42.059 -0.009 0.000 1.147 38 L HN 0.381 nan 8.230 nan 0.000 0.483 39 R N 4.747 125.263 120.500 0.028 0.000 2.574 39 R HA 0.410 4.760 4.340 0.016 0.000 0.288 39 R C -2.468 173.855 176.300 0.038 0.000 1.004 39 R CA -1.752 54.370 56.100 0.036 0.000 0.895 39 R CB 2.574 32.904 30.300 0.050 0.000 1.191 39 R HN 0.365 nan 8.270 nan 0.000 0.444 40 P HA -0.098 nan 4.420 nan 0.000 0.267 40 P C -0.368 176.986 177.300 0.090 0.000 1.201 40 P CA 0.499 63.557 63.100 -0.070 0.000 0.775 40 P CB 0.570 32.158 31.700 -0.186 0.000 0.854 41 Y N -1.247 119.054 120.300 0.002 0.000 2.750 41 Y HA -0.380 4.170 4.550 0.000 0.000 0.477 41 Y C 2.196 178.113 175.900 0.028 0.000 1.138 41 Y CA 1.621 59.724 58.100 0.006 0.000 2.829 41 Y CB -2.375 36.087 38.460 0.004 0.000 1.073 41 Y HN 0.092 nan 8.280 nan 0.000 0.590 42 V N 0.168 120.211 119.914 0.216 0.000 2.358 42 V HA -0.151 3.979 4.120 0.016 0.000 0.246 42 V C 0.809 176.917 176.094 0.023 0.000 1.047 42 V CA 2.420 64.784 62.300 0.106 0.000 1.035 42 V CB -0.353 31.509 31.823 0.066 0.000 0.658 42 V HN 0.547 nan 8.190 nan 0.000 0.452 43 N N -0.190 118.523 118.700 0.022 0.000 2.697 43 N HA 0.217 4.966 4.740 0.016 0.000 0.253 43 N C -2.810 172.729 175.510 0.048 0.000 1.604 43 N CA -1.286 51.743 53.050 -0.034 0.000 0.772 43 N CB 1.236 39.701 38.487 -0.037 0.000 1.267 43 N HN 0.195 nan 8.380 nan 0.000 0.510 44 P HA 0.226 nan 4.420 nan 0.000 0.284 44 P C -0.671 176.659 177.300 0.050 0.000 1.292 44 P CA -0.772 62.349 63.100 0.035 0.000 0.800 44 P CB 1.349 33.041 31.700 -0.013 0.000 1.188 45 L N 1.339 122.533 121.223 -0.048 0.000 2.312 45 L HA 0.169 4.519 4.340 0.016 0.000 0.287 45 L C -0.552 176.255 176.870 -0.104 0.000 1.091 45 L CA -0.391 54.380 54.840 -0.116 0.000 0.846 45 L CB -0.528 41.351 42.059 -0.301 0.000 1.219 45 L HN -0.018 nan 8.230 nan 0.000 0.439 46 V N 6.967 126.853 119.914 -0.046 0.000 2.446 46 V HA 0.098 4.228 4.120 0.016 0.000 0.276 46 V C 0.527 176.535 176.094 -0.144 0.000 1.030 46 V CA -0.137 62.107 62.300 -0.093 0.000 1.033 46 V CB 0.435 32.208 31.823 -0.083 0.000 0.993 46 V HN 0.531 nan 8.190 nan 0.000 0.477 47 L N 6.671 127.781 121.223 -0.189 0.000 2.257 47 L HA 0.514 4.863 4.340 0.016 0.000 0.290 47 L C -0.105 176.599 176.870 -0.276 0.000 1.044 47 L CA -0.296 54.410 54.840 -0.222 0.000 0.810 47 L CB 1.318 43.227 42.059 -0.250 0.000 1.193 47 L HN 0.504 nan 8.230 nan 0.000 0.425 48 I N 2.830 123.247 120.570 -0.256 0.000 2.276 48 I HA 0.060 4.239 4.170 0.016 0.000 0.290 48 I C 0.668 176.642 176.117 -0.238 0.000 1.109 48 I CA 0.084 61.206 61.300 -0.297 0.000 1.229 48 I CB 1.202 38.958 38.000 -0.408 0.000 1.452 48 I HN 0.557 nan 8.210 nan 0.000 0.497 49 S N 5.709 121.205 115.700 -0.339 0.000 2.481 49 S HA 0.227 4.706 4.470 0.016 0.000 0.276 49 S C -0.060 174.486 174.600 -0.091 0.000 1.247 49 S CA -0.537 57.507 58.200 -0.260 0.000 1.053 49 S CB 0.420 63.317 63.200 -0.504 0.000 0.925 49 S HN 0.338 nan 8.310 nan 0.000 0.491 50 V N 8.269 128.192 119.914 0.015 0.000 2.322 50 V HA 0.228 4.357 4.120 0.016 0.000 0.258 50 V C 0.490 176.654 176.094 0.118 0.000 1.074 50 V CA -0.494 61.854 62.300 0.079 0.000 0.909 50 V CB -0.129 31.755 31.823 0.102 0.000 1.090 50 V HN 0.788 nan 8.190 nan 0.000 0.486 51 L N 5.301 126.608 121.223 0.141 0.000 2.499 51 L HA 0.194 4.543 4.340 0.016 0.000 0.281 51 L C 1.449 178.394 176.870 0.126 0.000 1.234 51 L CA 0.378 55.315 54.840 0.162 0.000 0.839 51 L CB 0.204 42.356 42.059 0.155 0.000 1.104 51 L HN 0.641 nan 8.230 nan 0.000 0.500 52 R N 1.467 122.044 120.500 0.128 0.000 2.404 52 R HA 0.123 4.473 4.340 0.016 0.000 0.237 52 R C 1.778 178.238 176.300 0.267 0.000 0.907 52 R CA 0.472 56.676 56.100 0.174 0.000 1.063 52 R CB 0.124 30.479 30.300 0.092 0.000 1.134 52 R HN 0.881 nan 8.270 nan 0.000 0.529 53 G N 1.497 110.409 108.800 0.186 0.000 2.498 53 G HA2 -0.253 3.716 3.960 0.016 0.000 0.219 53 G HA3 -0.253 3.716 3.960 0.016 0.000 0.219 53 G C 1.293 176.269 174.900 0.127 0.000 1.119 53 G CA 1.104 46.300 45.100 0.160 0.000 0.766 53 G HN 0.401 nan 8.290 nan 0.000 0.552 54 S N 0.102 115.898 115.700 0.161 0.000 2.568 54 S HA 0.199 4.678 4.470 0.016 0.000 0.232 54 S C 1.697 176.357 174.600 0.098 0.000 0.975 54 S CA 0.115 58.398 58.200 0.138 0.000 0.949 54 S CB -0.458 62.847 63.200 0.177 0.000 0.829 54 S HN 0.464 nan 8.310 nan 0.000 0.479 55 F N 1.393 121.375 119.950 0.052 0.000 2.126 55 F HA 0.066 4.602 4.527 0.015 0.000 0.299 55 F C 2.082 177.881 175.800 -0.001 0.000 1.096 55 F CA 1.412 59.446 58.000 0.057 0.000 1.255 55 F CB -0.425 38.601 39.000 0.043 0.000 0.997 55 F HN 0.320 nan 8.300 nan 0.000 0.479 56 M N -0.819 118.059 119.600 -1.203 0.000 2.193 56 M HA -0.017 4.473 4.480 0.016 0.000 0.265 56 M C 2.175 178.143 176.300 -0.552 0.000 1.071 56 M CA 1.338 56.045 55.300 -0.989 0.000 1.140 56 M CB -0.399 31.372 32.600 -1.381 0.000 1.369 56 M HN 0.303 nan 8.290 nan 0.000 0.423 57 F N 1.228 120.779 119.950 -0.665 0.000 2.046 57 F HA -0.197 4.340 4.527 0.018 0.000 0.297 57 F C 2.091 177.820 175.800 -0.118 0.000 1.123 57 F CA 2.244 60.069 58.000 -0.292 0.000 1.199 57 F CB -1.214 37.722 39.000 -0.107 0.000 0.972 57 F HN 0.109 nan 8.300 nan 0.000 0.474 58 T N 1.098 115.487 114.554 -0.276 0.000 2.653 58 T HA -0.284 4.075 4.350 0.016 0.000 0.268 58 T C 2.185 176.762 174.700 -0.207 0.000 1.035 58 T CA 2.007 63.915 62.100 -0.319 0.000 1.154 58 T CB -1.020 67.767 68.868 -0.135 0.000 0.862 58 T HN 0.424 nan 8.240 nan 0.000 0.441 59 A N 1.759 124.521 122.820 -0.097 0.000 1.883 59 A HA -0.189 4.140 4.320 0.016 0.000 0.217 59 A C 2.139 179.693 177.584 -0.050 0.000 1.186 59 A CA 2.062 54.079 52.037 -0.033 0.000 0.624 59 A CB -0.634 18.367 19.000 0.001 0.000 0.822 59 A HN 0.422 nan 8.150 nan 0.000 0.444 60 D N -0.627 119.743 120.400 -0.050 0.000 2.120 60 D HA -0.075 4.574 4.640 0.016 0.000 0.202 60 D C 1.892 178.159 176.300 -0.054 0.000 0.972 60 D CA 1.122 55.125 54.000 0.005 0.000 0.837 60 D CB -0.580 40.299 40.800 0.131 0.000 0.989 60 D HN 0.314 nan 8.370 nan 0.000 0.469 61 L N 1.581 122.689 121.223 -0.191 0.000 2.013 61 L HA -0.215 4.134 4.340 0.016 0.000 0.212 61 L C 2.570 179.333 176.870 -0.179 0.000 1.073 61 L CA 1.914 56.590 54.840 -0.274 0.000 0.753 61 L CB -0.820 40.840 42.059 -0.665 0.000 0.890 61 L HN 0.307 nan 8.230 nan 0.000 0.432 62 C N -1.235 117.961 119.300 -0.172 0.000 2.432 62 C HA -0.019 4.450 4.460 0.016 0.000 0.280 62 C C 2.656 177.606 174.990 -0.065 0.000 1.353 62 C CA 0.526 59.472 59.018 -0.121 0.000 1.766 62 C CB -1.325 26.348 27.740 -0.113 0.000 1.924 62 C HN 0.541 nan 8.230 nan 0.000 0.509 63 R N 1.257 121.730 120.500 -0.045 0.000 2.066 63 R HA 0.029 4.379 4.340 0.016 0.000 0.232 63 R C 2.679 178.976 176.300 -0.005 0.000 1.131 63 R CA 1.595 57.681 56.100 -0.022 0.000 0.955 63 R CB -0.510 29.785 30.300 -0.009 0.000 0.851 63 R HN 0.627 nan 8.270 nan 0.000 0.432 64 A N 0.897 123.727 122.820 0.016 0.000 1.978 64 A HA -0.140 4.189 4.320 0.016 0.000 0.220 64 A C 2.080 179.763 177.584 0.166 0.000 1.170 64 A CA 1.202 53.291 52.037 0.087 0.000 0.636 64 A CB -0.475 18.589 19.000 0.108 0.000 0.810 64 A HN 0.218 nan 8.150 nan 0.000 0.448 65 L N -1.126 120.140 121.223 0.072 0.000 2.217 65 L HA -0.206 4.143 4.340 0.016 0.000 0.211 65 L C 3.029 179.938 176.870 0.065 0.000 1.107 65 L CA 0.930 55.816 54.840 0.076 0.000 0.783 65 L CB -0.664 41.361 42.059 -0.057 0.000 0.919 65 L HN 0.695 nan 8.230 nan 0.000 0.442 66 C N -0.256 119.049 119.300 0.008 0.000 2.440 66 C HA -0.170 4.299 4.460 0.016 0.000 0.278 66 C C 2.319 177.282 174.990 -0.046 0.000 1.295 66 C CA 1.041 60.045 59.018 -0.023 0.000 1.738 66 C CB -0.609 27.108 27.740 -0.038 0.000 1.987 66 C HN 0.442 nan 8.230 nan 0.000 0.492 67 D N 0.736 121.085 120.400 -0.085 0.000 2.116 67 D HA -0.122 4.528 4.640 0.016 0.000 0.193 67 D C 1.213 177.280 176.300 -0.389 0.000 0.998 67 D CA 1.486 55.326 54.000 -0.268 0.000 0.836 67 D CB -0.580 39.973 40.800 -0.412 0.000 0.951 67 D HN 0.644 nan 8.370 nan 0.000 0.449 68 F N 0.777 120.705 119.950 -0.037 0.000 2.676 68 F HA 0.135 4.670 4.527 0.013 0.000 0.300 68 F C 0.420 176.198 175.800 -0.036 0.000 1.160 68 F CA -0.365 57.615 58.000 -0.033 0.000 1.401 68 F CB -0.614 38.364 39.000 -0.035 0.000 1.037 68 F HN -0.222 nan 8.300 nan 0.000 0.522 69 N N 0.995 119.718 118.700 0.039 0.000 2.669 69 N HA -0.174 4.575 4.740 0.016 0.000 0.266 69 N C -1.001 174.522 175.510 0.022 0.000 1.024 69 N CA 0.387 53.445 53.050 0.014 0.000 0.766 69 N CB -1.044 37.443 38.487 -0.001 0.000 0.898 69 N HN 0.053 nan 8.380 nan 0.000 0.548 70 V N 1.901 121.823 119.914 0.013 0.000 2.384 70 V HA 0.364 4.493 4.120 0.016 0.000 0.287 70 V C -1.587 174.473 176.094 -0.057 0.000 1.020 70 V CA -1.386 60.900 62.300 -0.024 0.000 0.850 70 V CB 1.914 33.708 31.823 -0.049 0.000 0.987 70 V HN 0.142 nan 8.190 nan 0.000 0.436 71 P HA 0.269 nan 4.420 nan 0.000 0.271 71 P C -0.675 176.565 177.300 -0.100 0.000 1.226 71 P CA 0.160 63.213 63.100 -0.079 0.000 0.765 71 P CB 1.496 33.157 31.700 -0.064 0.000 0.835 72 V N 1.339 121.186 119.914 -0.112 0.000 3.001 72 V HA 0.715 4.844 4.120 0.016 0.000 0.314 72 V C -0.478 175.545 176.094 -0.119 0.000 1.099 72 V CA -1.268 60.959 62.300 -0.122 0.000 0.989 72 V CB 2.596 34.338 31.823 -0.136 0.000 1.040 72 V HN 0.554 nan 8.190 nan 0.000 0.434 73 R N 3.672 124.101 120.500 -0.118 0.000 2.476 73 R HA 0.614 4.964 4.340 0.016 0.000 0.305 73 R C -1.072 175.150 176.300 -0.129 0.000 0.965 73 R CA -0.799 55.232 56.100 -0.116 0.000 0.867 73 R CB 1.673 31.904 30.300 -0.115 0.000 1.176 73 R HN 0.839 nan 8.270 nan 0.000 0.447 74 M N 3.446 122.992 119.600 -0.090 0.000 2.120 74 M HA 0.304 4.793 4.480 0.016 0.000 0.354 74 M C -0.474 175.757 176.300 -0.115 0.000 1.287 74 M CA 0.081 55.297 55.300 -0.140 0.000 1.103 74 M CB 1.099 33.742 32.600 0.072 0.000 1.623 74 M HN 0.449 nan 8.290 nan 0.000 0.471 75 E N 3.246 123.244 120.200 -0.337 0.000 2.210 75 E HA 0.523 4.883 4.350 0.016 0.000 0.266 75 E C -1.509 174.841 176.600 -0.417 0.000 0.883 75 E CA -0.359 55.933 56.400 -0.180 0.000 0.761 75 E CB 2.123 31.730 29.700 -0.154 0.000 1.156 75 E HN 0.380 nan 8.360 nan 0.000 0.412 76 F N 3.074 123.021 119.950 -0.005 0.000 2.427 76 F HA 0.423 4.959 4.527 0.014 0.000 0.348 76 F C 0.468 176.285 175.800 0.028 0.000 1.125 76 F CA -1.012 56.994 58.000 0.010 0.000 0.989 76 F CB 0.729 39.737 39.000 0.013 0.000 1.165 76 F HN 0.283 nan 8.300 nan 0.000 0.442 77 I N 0.650 121.299 120.570 0.132 0.000 2.530 77 I HA 0.762 4.941 4.170 0.016 0.000 0.297 77 I C -1.011 175.187 176.117 0.135 0.000 1.011 77 I CA -0.642 60.741 61.300 0.138 0.000 1.107 77 I CB 1.851 39.944 38.000 0.156 0.000 1.285 77 I HN 0.587 nan 8.210 nan 0.000 0.436 78 C N 7.120 126.489 119.300 0.116 0.000 2.369 78 C HA 0.860 5.329 4.460 0.016 0.000 0.322 78 C C 0.068 175.099 174.990 0.067 0.000 1.258 78 C CA -0.218 58.853 59.018 0.089 0.000 1.487 78 C CB 0.494 28.276 27.740 0.069 0.000 2.165 78 C HN 0.821 nan 8.230 nan 0.000 0.483 79 V N 3.664 123.612 119.914 0.056 0.000 3.096 79 V HA 0.976 5.106 4.120 0.016 0.000 0.319 79 V C -0.210 175.869 176.094 -0.025 0.000 1.103 79 V CA -0.288 62.025 62.300 0.021 0.000 1.016 79 V CB 1.625 33.475 31.823 0.046 0.000 1.090 79 V HN 1.005 nan 8.190 nan 0.000 0.449 80 S N 0.556 116.198 115.700 -0.097 0.000 2.556 80 S HA 0.701 5.180 4.470 0.016 0.000 0.271 80 S C -0.307 174.152 174.600 -0.235 0.000 1.135 80 S CA 0.067 58.191 58.200 -0.126 0.000 0.858 80 S CB 1.869 65.001 63.200 -0.113 0.000 1.114 80 S HN 2.016 nan 8.310 nan 0.000 0.468 81 S N 2.454 118.054 115.700 -0.168 0.000 2.669 81 S HA 0.563 5.042 4.470 0.016 0.000 0.270 81 S C -0.086 174.410 174.600 -0.173 0.000 1.225 81 S CA -0.246 57.848 58.200 -0.176 0.000 0.991 81 S CB 0.416 63.580 63.200 -0.059 0.000 0.987 81 S HN 0.762 nan 8.310 nan 0.000 0.552 82 Y N 0.786 121.061 120.300 -0.042 0.000 2.472 82 Y HA 0.514 5.073 4.550 0.016 0.000 0.288 82 Y C 1.665 177.548 175.900 -0.028 0.000 1.154 82 Y CA 0.458 58.536 58.100 -0.037 0.000 1.238 82 Y CB -0.471 37.958 38.460 -0.052 0.000 1.287 82 Y HN 1.269 nan 8.280 nan 0.000 0.524 88 S N 1.024 116.717 115.700 -0.011 0.000 2.614 88 S HA 0.110 4.590 4.470 0.016 0.000 0.230 88 S C 1.772 176.364 174.600 -0.014 0.000 0.952 88 S CA -0.089 58.106 58.200 -0.008 0.000 0.949 88 S CB 0.268 63.466 63.200 -0.003 0.000 0.786 88 S HN 0.650 nan 8.310 nan 0.000 0.478 89 S N 0.688 116.373 115.700 -0.026 0.000 2.497 89 S HA 0.357 4.836 4.470 0.016 0.000 0.221 89 S C 1.588 176.158 174.600 -0.051 0.000 1.037 89 S CA 0.990 59.171 58.200 -0.031 0.000 0.920 89 S CB 0.011 63.193 63.200 -0.029 0.000 0.800 89 S HN 0.706 nan 8.310 nan 0.000 0.505 90 G N 1.016 109.766 108.800 -0.084 0.000 2.194 90 G HA2 -0.250 3.719 3.960 0.016 0.000 0.236 90 G HA3 -0.250 3.719 3.960 0.016 0.000 0.236 90 G C -0.025 174.665 174.900 -0.349 0.000 0.987 90 G CA 0.261 45.288 45.100 -0.122 0.000 0.635 90 G HN 0.663 nan 8.290 nan 0.000 0.520 91 Q N 0.615 120.159 119.800 -0.428 0.000 2.310 91 Q HA 0.375 4.724 4.340 0.016 0.000 0.315 91 Q C 0.549 176.203 176.000 -0.577 0.000 1.081 91 Q CA 0.923 56.265 55.803 -0.769 0.000 0.981 91 Q CB 0.660 29.248 28.738 -0.251 0.000 1.184 91 Q HN 1.224 nan 8.270 nan 0.000 0.389 92 V N 1.059 120.506 119.914 -0.779 0.000 3.160 92 V HA 0.641 4.770 4.120 0.016 0.000 0.310 92 V C -1.022 174.760 176.094 -0.520 0.000 1.181 92 V CA -1.263 60.718 62.300 -0.531 0.000 1.047 92 V CB 1.918 33.567 31.823 -0.290 0.000 1.068 92 V HN 0.870 nan 8.190 nan 0.000 0.441 93 R N 2.321 122.415 120.500 -0.677 0.000 2.265 93 R HA 0.500 4.849 4.340 0.016 0.000 0.319 93 R C -0.554 175.663 176.300 -0.138 0.000 1.006 93 R CA -0.799 55.028 56.100 -0.455 0.000 0.880 93 R CB 1.152 31.105 30.300 -0.578 0.000 1.077 93 R HN 0.823 nan 8.270 nan 0.000 0.454 94 M N 6.173 125.765 119.600 -0.014 0.000 2.184 94 M HA 0.064 4.554 4.480 0.016 0.000 0.351 94 M C 0.585 176.898 176.300 0.022 0.000 1.395 94 M CA 0.354 55.672 55.300 0.031 0.000 1.117 94 M CB 0.976 33.608 32.600 0.054 0.000 1.708 94 M HN 0.739 nan 8.290 nan 0.000 0.468 95 L N 3.342 124.580 121.223 0.025 0.000 2.500 95 L HA 0.234 4.584 4.340 0.016 0.000 0.219 95 L C -0.060 176.832 176.870 0.038 0.000 1.057 95 L CA 0.205 55.059 54.840 0.023 0.000 0.854 95 L CB 0.395 42.461 42.059 0.012 0.000 1.078 95 L HN 0.457 nan 8.230 nan 0.000 0.480 96 L N -0.085 121.172 121.223 0.056 0.000 2.476 96 L HA 0.517 4.867 4.340 0.016 0.000 0.269 96 L C -1.264 175.662 176.870 0.094 0.000 0.965 96 L CA -0.242 54.640 54.840 0.070 0.000 0.845 96 L CB 1.613 43.718 42.059 0.078 0.000 1.259 96 L HN -0.197 nan 8.230 nan 0.000 0.403 97 D N 1.151 121.604 120.400 0.089 0.000 2.384 97 D HA 0.489 5.139 4.640 0.016 0.000 0.250 97 D C -0.446 175.922 176.300 0.113 0.000 1.029 97 D CA 0.038 54.106 54.000 0.113 0.000 0.990 97 D CB 1.896 42.745 40.800 0.083 0.000 1.175 97 D HN 0.661 nan 8.370 nan 0.000 0.532 98 T N -1.287 113.345 114.554 0.130 0.000 2.932 98 T HA 0.083 4.442 4.350 0.016 0.000 0.312 98 T C 1.150 175.896 174.700 0.078 0.000 1.071 98 T CA -0.224 61.931 62.100 0.091 0.000 1.128 98 T CB 0.978 69.884 68.868 0.063 0.000 0.984 98 T HN 0.481 nan 8.240 nan 0.000 0.549 99 R N 0.731 121.294 120.500 0.105 0.000 2.119 99 R HA 0.035 4.385 4.340 0.016 0.000 0.222 99 R C -0.051 176.206 176.300 -0.072 0.000 1.088 99 R CA 0.641 56.780 56.100 0.066 0.000 0.984 99 R CB 0.066 30.463 30.300 0.161 0.000 0.884 99 R HN 0.818 nan 8.270 nan 0.000 0.447 100 H N -1.210 117.845 119.070 -0.025 0.000 2.621 100 H HA 0.235 4.802 4.556 0.018 0.000 0.360 100 H C -0.875 174.403 175.328 -0.083 0.000 1.163 100 H CA -0.577 55.438 56.048 -0.055 0.000 1.194 100 H CB 1.938 31.650 29.762 -0.084 0.000 1.649 100 H HN -0.053 nan 8.280 nan 0.000 0.532 101 S N 1.022 116.727 115.700 0.008 0.000 2.560 101 S HA 0.035 4.515 4.470 0.016 0.000 0.284 101 S C 1.291 175.821 174.600 -0.117 0.000 1.327 101 S CA -0.385 57.799 58.200 -0.026 0.000 1.055 101 S CB -0.070 63.125 63.200 -0.008 0.000 0.868 101 S HN 0.647 nan 8.310 nan 0.000 0.506 102 I N 1.343 121.870 120.570 -0.072 0.000 3.861 102 I HA 0.412 4.591 4.170 0.016 0.000 0.329 102 I C 0.516 176.630 176.117 -0.005 0.000 1.321 102 I CA -0.397 60.838 61.300 -0.107 0.000 1.126 102 I CB -0.155 37.811 38.000 -0.056 0.000 1.018 102 I HN 0.580 nan 8.210 nan 0.000 0.407 103 E N 2.264 122.481 120.200 0.028 0.000 2.324 103 E HA 0.316 4.675 4.350 0.016 0.000 0.271 103 E C 1.203 177.894 176.600 0.152 0.000 1.028 103 E CA 0.627 57.060 56.400 0.055 0.000 0.890 103 E CB 0.436 30.152 29.700 0.025 0.000 1.004 103 E HN 0.547 nan 8.360 nan 0.000 0.431 104 G N 3.621 112.448 108.800 0.045 0.000 2.148 104 G HA2 -0.261 3.708 3.960 0.016 0.000 0.254 104 G HA3 -0.261 3.708 3.960 0.016 0.000 0.254 104 G C -0.361 174.461 174.900 -0.131 0.000 0.981 104 G CA 0.577 45.656 45.100 -0.035 0.000 0.670 104 G HN 0.714 nan 8.290 nan 0.000 0.528 105 H N -0.695 118.283 119.070 -0.154 0.000 2.710 105 H HA 0.676 5.241 4.556 0.016 0.000 0.361 105 H C -0.014 175.190 175.328 -0.208 0.000 1.175 105 H CA -0.726 55.232 56.048 -0.150 0.000 1.206 105 H CB 0.942 30.672 29.762 -0.054 0.000 1.750 105 H HN 0.291 nan 8.280 nan 0.000 0.553 106 H N 0.881 120.043 119.070 0.153 0.000 2.552 106 H HA 0.314 4.879 4.556 0.014 0.000 0.311 106 H C -0.513 174.874 175.328 0.099 0.000 1.071 106 H CA -0.281 55.860 56.048 0.155 0.000 1.307 106 H CB 0.874 30.766 29.762 0.217 0.000 1.416 106 H HN 0.146 nan 8.280 nan 0.000 0.464 107 V N 4.616 124.641 119.914 0.184 0.000 2.769 107 V HA 0.238 4.368 4.120 0.016 0.000 0.312 107 V C -0.362 175.793 176.094 0.102 0.000 1.058 107 V CA -0.838 61.503 62.300 0.069 0.000 0.952 107 V CB 2.445 34.263 31.823 -0.008 0.000 1.019 107 V HN 0.430 nan 8.190 nan 0.000 0.445 108 L N 5.037 126.269 121.223 0.014 0.000 2.457 108 L HA 0.599 4.948 4.340 0.016 0.000 0.266 108 L C -0.712 176.160 176.870 0.004 0.000 0.979 108 L CA 0.127 54.998 54.840 0.053 0.000 0.857 108 L CB 1.239 43.275 42.059 -0.039 0.000 1.213 108 L HN 0.538 nan 8.230 nan 0.000 0.418 109 I N 5.230 125.848 120.570 0.079 0.000 2.441 109 I HA 0.277 4.456 4.170 0.016 0.000 0.287 109 I C -0.324 175.849 176.117 0.092 0.000 1.049 109 I CA -0.513 60.818 61.300 0.052 0.000 1.381 109 I CB 1.341 39.427 38.000 0.143 0.000 1.409 109 I HN 0.283 nan 8.210 nan 0.000 0.523 110 V N 5.998 125.935 119.914 0.039 0.000 2.293 110 V HA 0.271 4.401 4.120 0.016 0.000 0.275 110 V C -0.016 176.172 176.094 0.157 0.000 1.021 110 V CA -0.502 61.854 62.300 0.094 0.000 0.815 110 V CB 1.042 32.836 31.823 -0.049 0.000 1.025 110 V HN 0.656 nan 8.190 nan 0.000 0.448 111 E N 3.037 123.367 120.200 0.217 0.000 2.222 111 E HA 0.335 4.695 4.350 0.016 0.000 0.267 111 E C 0.749 177.460 176.600 0.186 0.000 0.963 111 E CA -0.515 55.993 56.400 0.180 0.000 0.837 111 E CB 1.491 31.282 29.700 0.150 0.000 1.183 111 E HN 0.634 nan 8.360 nan 0.000 0.403 112 D N 2.821 123.294 120.400 0.122 0.000 2.216 112 D HA 0.028 4.677 4.640 0.016 0.000 0.208 112 D C 0.744 177.039 176.300 -0.008 0.000 0.960 112 D CA 0.446 54.476 54.000 0.049 0.000 0.861 112 D CB 0.518 41.355 40.800 0.061 0.000 0.985 112 D HN 0.359 nan 8.370 nan 0.000 0.493 113 I N -0.759 119.831 120.570 0.034 0.000 3.004 113 I HA 0.323 4.503 4.170 0.016 0.000 0.305 113 I C -2.062 174.091 176.117 0.059 0.000 1.312 113 I CA -1.129 60.188 61.300 0.028 0.000 0.992 113 I CB 2.781 40.796 38.000 0.025 0.000 1.282 113 I HN -0.195 nan 8.210 nan 0.000 0.449 114 V N 6.363 126.317 119.914 0.067 0.000 2.380 114 V HA 0.336 4.466 4.120 0.016 0.000 0.268 114 V C -0.459 175.684 176.094 0.081 0.000 1.008 114 V CA -0.173 62.179 62.300 0.087 0.000 0.823 114 V CB 0.984 32.894 31.823 0.145 0.000 1.053 114 V HN 0.912 nan 8.190 nan 0.000 0.446 115 D N 3.117 123.559 120.400 0.071 0.000 2.306 115 D HA -0.053 4.596 4.640 0.016 0.000 0.239 115 D C 1.964 178.303 176.300 0.064 0.000 1.105 115 D CA 2.070 56.111 54.000 0.068 0.000 0.950 115 D CB 0.445 41.290 40.800 0.074 0.000 1.036 115 D HN 0.604 nan 8.370 nan 0.000 0.428 116 T N -1.648 112.939 114.554 0.054 0.000 2.951 116 T HA 0.229 4.588 4.350 0.016 0.000 0.268 116 T C 1.466 176.192 174.700 0.042 0.000 1.073 116 T CA 1.997 64.124 62.100 0.045 0.000 1.134 116 T CB -0.242 68.647 68.868 0.035 0.000 0.884 116 T HN 0.521 nan 8.240 nan 0.000 0.479 117 A N 0.241 123.078 122.820 0.028 0.000 3.021 117 A HA -0.160 4.170 4.320 0.016 0.000 0.257 117 A C 1.422 178.964 177.584 -0.071 0.000 1.277 117 A CA 1.181 53.202 52.037 -0.027 0.000 1.012 117 A CB -2.653 16.381 19.000 0.056 0.000 1.147 117 A HN 0.577 nan 8.150 nan 0.000 0.861 118 L N -1.306 119.905 121.223 -0.021 0.000 2.005 118 L HA -0.148 4.202 4.340 0.016 0.000 0.207 118 L C 2.767 179.634 176.870 -0.005 0.000 1.072 118 L CA 2.225 57.057 54.840 -0.014 0.000 0.744 118 L CB -0.916 41.137 42.059 -0.009 0.000 0.895 118 L HN 0.555 nan 8.230 nan 0.000 0.433 119 T N 0.379 114.932 114.554 -0.001 0.000 2.652 119 T HA -0.214 4.145 4.350 0.016 0.000 0.267 119 T C 1.851 176.593 174.700 0.070 0.000 1.039 119 T CA 1.412 63.540 62.100 0.046 0.000 1.153 119 T CB -0.374 68.516 68.868 0.038 0.000 0.863 119 T HN 0.073 nan 8.240 nan 0.000 0.428 120 L N 2.125 123.317 121.223 -0.052 0.000 2.042 120 L HA -0.081 4.268 4.340 0.016 0.000 0.210 120 L C 2.102 178.799 176.870 -0.288 0.000 1.076 120 L CA 1.776 56.511 54.840 -0.173 0.000 0.749 120 L CB -1.061 40.792 42.059 -0.342 0.000 0.893 120 L HN 0.218 nan 8.230 nan 0.000 0.432 121 N N -1.835 116.654 118.700 -0.352 0.000 2.188 121 N HA -0.295 4.455 4.740 0.016 0.000 0.184 121 N C 1.981 177.611 175.510 0.201 0.000 1.018 121 N CA 1.573 54.540 53.050 -0.139 0.000 0.858 121 N CB -0.408 38.057 38.487 -0.036 0.000 0.989 121 N HN 0.512 nan 8.380 nan 0.000 0.426 122 Y N 0.759 121.062 120.300 0.004 0.000 2.145 122 Y HA -0.049 4.511 4.550 0.016 0.000 0.286 122 Y C 1.861 177.810 175.900 0.081 0.000 1.145 122 Y CA 1.532 59.645 58.100 0.021 0.000 1.148 122 Y CB -0.410 38.037 38.460 -0.022 0.000 0.981 122 Y HN 0.087 nan 8.280 nan 0.000 0.507 123 L N -1.203 120.062 121.223 0.071 0.000 2.046 123 L HA -0.241 4.109 4.340 0.016 0.000 0.208 123 L C 2.320 179.274 176.870 0.141 0.000 1.077 123 L CA 1.752 56.609 54.840 0.028 0.000 0.747 123 L CB -0.941 41.251 42.059 0.223 0.000 0.896 123 L HN 0.293 nan 8.230 nan 0.000 0.432 124 Y N 0.544 120.910 120.300 0.109 0.000 2.049 124 Y HA -0.365 4.195 4.550 0.015 0.000 0.277 124 Y C 2.750 178.746 175.900 0.160 0.000 1.143 124 Y CA 2.098 60.305 58.100 0.179 0.000 1.115 124 Y CB -0.469 38.095 38.460 0.174 0.000 0.975 124 Y HN 0.145 nan 8.280 nan 0.000 0.487 125 H N -0.674 118.486 119.070 0.151 0.000 2.265 125 H HA -0.312 4.253 4.556 0.016 0.000 0.293 125 H C 2.456 177.772 175.328 -0.020 0.000 1.089 125 H CA 2.479 58.569 56.048 0.071 0.000 1.244 125 H CB -0.641 29.145 29.762 0.041 0.000 1.355 125 H HN 0.458 nan 8.280 nan 0.000 0.485 126 M N -0.271 119.266 119.600 -0.104 0.000 2.255 126 M HA -0.333 4.156 4.480 0.016 0.000 0.260 126 M C 1.676 177.822 176.300 -0.256 0.000 1.069 126 M CA 2.088 57.197 55.300 -0.318 0.000 1.089 126 M CB -0.441 31.747 32.600 -0.688 0.000 1.269 126 M HN 0.358 nan 8.290 nan 0.000 0.434 127 Y N -0.876 119.372 120.300 -0.087 0.000 2.315 127 Y HA -0.268 4.292 4.550 0.017 0.000 0.288 127 Y C 2.137 177.979 175.900 -0.096 0.000 1.154 127 Y CA 1.451 59.499 58.100 -0.087 0.000 1.229 127 Y CB -0.524 37.884 38.460 -0.086 0.000 0.980 127 Y HN 0.363 nan 8.280 nan 0.000 0.540 128 F N 0.905 120.759 119.950 -0.161 0.000 2.126 128 F HA -0.259 4.277 4.527 0.016 0.000 0.299 128 F C 2.241 177.980 175.800 -0.102 0.000 1.096 128 F CA 2.008 59.878 58.000 -0.217 0.000 1.255 128 F CB -0.737 38.071 39.000 -0.320 0.000 0.997 128 F HN -0.120 nan 8.300 nan 0.000 0.479 129 T N 0.596 115.127 114.554 -0.038 0.000 2.881 129 T HA -0.169 4.191 4.350 0.016 0.000 0.270 129 T C 1.612 176.234 174.700 -0.130 0.000 1.068 129 T CA 1.075 63.122 62.100 -0.088 0.000 1.131 129 T CB -0.378 68.481 68.868 -0.014 0.000 0.871 129 T HN 0.261 nan 8.240 nan 0.000 0.479 130 R N 1.154 121.595 120.500 -0.099 0.000 2.391 130 R HA 0.206 4.555 4.340 0.016 0.000 0.225 130 R C 0.153 176.397 176.300 -0.093 0.000 1.079 130 R CA -0.065 55.997 56.100 -0.065 0.000 1.147 130 R CB -0.210 30.095 30.300 0.007 0.000 1.103 130 R HN 0.342 nan 8.270 nan 0.000 0.499 131 R N -0.203 120.189 120.500 -0.179 0.000 3.405 131 R HA -0.140 4.209 4.340 0.016 0.000 0.258 131 R C -2.229 173.989 176.300 -0.136 0.000 1.030 131 R CA 0.127 56.117 56.100 -0.184 0.000 0.691 131 R CB -1.663 28.567 30.300 -0.116 0.000 1.093 131 R HN 0.345 nan 8.270 nan 0.000 0.448 132 P HA 0.002 nan 4.420 nan 0.000 0.272 132 P C 0.527 177.761 177.300 -0.110 0.000 1.240 132 P CA 0.420 63.474 63.100 -0.077 0.000 0.791 132 P CB 0.792 32.467 31.700 -0.042 0.000 0.978 133 A N 1.295 124.021 122.820 -0.157 0.000 2.015 133 A HA 0.043 4.373 4.320 0.016 0.000 0.219 133 A C 0.984 178.499 177.584 -0.115 0.000 1.163 133 A CA 1.704 53.594 52.037 -0.246 0.000 0.646 133 A CB -0.765 17.874 19.000 -0.602 0.000 0.806 133 A HN 0.792 nan 8.150 nan 0.000 0.448 134 S N -2.618 113.082 115.700 -0.000 0.000 2.597 134 S HA 0.537 5.016 4.470 0.016 0.000 0.274 134 S C -1.515 173.208 174.600 0.205 0.000 1.132 134 S CA -0.605 57.700 58.200 0.176 0.000 0.835 134 S CB 0.866 64.292 63.200 0.376 0.000 1.092 134 S HN 1.035 nan 8.310 nan 0.000 0.457 135 L N 1.373 122.743 121.223 0.245 0.000 2.491 135 L HA 0.721 5.070 4.340 0.016 0.000 0.267 135 L C -1.034 176.064 176.870 0.381 0.000 0.971 135 L CA -0.040 54.951 54.840 0.253 0.000 0.857 135 L CB 1.428 43.566 42.059 0.132 0.000 1.226 135 L HN 0.940 nan 8.230 nan 0.000 0.408 136 K N 1.870 122.503 120.400 0.388 0.000 2.378 136 K HA 0.914 5.244 4.320 0.016 0.000 0.244 136 K C -1.025 175.818 176.600 0.405 0.000 1.039 136 K CA -0.847 55.684 56.287 0.407 0.000 0.863 136 K CB 2.359 35.111 32.500 0.421 0.000 1.326 136 K HN 0.622 nan 8.250 nan 0.000 0.460 137 T N -2.048 112.723 114.554 0.361 0.000 2.912 137 T HA 0.472 4.832 4.350 0.016 0.000 0.299 137 T C -1.226 173.679 174.700 0.343 0.000 1.052 137 T CA -0.851 61.458 62.100 0.349 0.000 0.996 137 T CB 1.536 70.653 68.868 0.414 0.000 1.070 137 T HN 0.305 nan 8.240 nan 0.000 0.465 138 V N 2.720 122.830 119.914 0.327 0.000 2.531 138 V HA 0.781 4.911 4.120 0.016 0.000 0.301 138 V C -1.238 175.049 176.094 0.321 0.000 1.034 138 V CA -0.545 61.967 62.300 0.352 0.000 0.865 138 V CB 1.464 33.475 31.823 0.313 0.000 0.995 138 V HN 0.964 nan 8.190 nan 0.000 0.424 139 V N 7.383 127.438 119.914 0.234 0.000 2.604 139 V HA 0.377 4.506 4.120 0.016 0.000 0.305 139 V C 0.807 176.839 176.094 -0.104 0.000 1.043 139 V CA -0.348 62.023 62.300 0.118 0.000 0.888 139 V CB 1.480 33.363 31.823 0.100 0.000 0.995 139 V HN 0.952 nan 8.190 nan 0.000 0.429 140 L N 4.834 125.817 121.223 -0.401 0.000 1.994 140 L HA 0.126 4.475 4.340 0.016 0.000 0.208 140 L C 0.436 177.092 176.870 -0.356 0.000 1.071 140 L CA 2.169 56.573 54.840 -0.727 0.000 0.745 140 L CB -0.021 41.523 42.059 -0.859 0.000 0.892 140 L HN 0.529 nan 8.230 nan 0.000 0.431 141 L N -0.776 120.329 121.223 -0.196 0.000 2.323 141 L HA 0.466 4.816 4.340 0.016 0.000 0.265 141 L C -1.233 175.620 176.870 -0.030 0.000 1.012 141 L CA -0.863 53.914 54.840 -0.104 0.000 0.820 141 L CB 1.803 43.829 42.059 -0.055 0.000 1.334 141 L HN -0.040 nan 8.230 nan 0.000 0.427 142 D N 1.063 121.462 120.400 -0.001 0.000 2.934 142 D HA 0.296 4.946 4.640 0.016 0.000 0.230 142 D C -1.332 174.991 176.300 0.038 0.000 1.204 142 D CA -0.526 53.490 54.000 0.027 0.000 0.873 142 D CB 2.158 42.970 40.800 0.021 0.000 1.645 142 D HN 0.367 nan 8.370 nan 0.000 0.502 143 K N 3.526 123.954 120.400 0.047 0.000 2.540 143 K HA 0.336 4.666 4.320 0.016 0.000 0.218 143 K C 1.091 177.717 176.600 0.044 0.000 1.017 143 K CA -0.462 55.852 56.287 0.045 0.000 1.029 143 K CB 1.643 34.174 32.500 0.051 0.000 1.348 143 K HN 0.207 nan 8.250 nan 0.000 0.508 144 R N 1.343 121.864 120.500 0.034 0.000 2.127 144 R HA -0.162 4.188 4.340 0.016 0.000 0.238 144 R C 1.993 178.310 176.300 0.027 0.000 1.134 144 R CA 1.571 57.688 56.100 0.028 0.000 0.975 144 R CB 0.191 30.498 30.300 0.012 0.000 0.865 144 R HN 0.548 nan 8.270 nan 0.000 0.447 145 E N -0.308 119.907 120.200 0.025 0.000 2.216 145 E HA -0.075 4.284 4.350 0.016 0.000 0.192 145 E C 1.409 178.025 176.600 0.027 0.000 0.988 145 E CA 1.467 57.880 56.400 0.022 0.000 0.834 145 E CB -0.222 29.489 29.700 0.017 0.000 0.772 145 E HN 0.304 nan 8.360 nan 0.000 0.479 146 G N 1.739 110.559 108.800 0.034 0.000 3.327 146 G HA2 -0.006 3.963 3.960 0.016 0.000 0.240 146 G HA3 -0.006 3.963 3.960 0.016 0.000 0.240 146 G C 0.383 175.309 174.900 0.043 0.000 1.222 146 G CA -0.558 44.564 45.100 0.037 0.000 0.871 146 G HN -0.080 nan 8.290 nan 0.000 0.525 147 R N 0.278 120.805 120.500 0.046 0.000 2.401 147 R HA 0.196 4.545 4.340 0.016 0.000 0.299 147 R C 0.618 176.946 176.300 0.047 0.000 1.064 147 R CA -0.377 55.758 56.100 0.057 0.000 1.000 147 R CB 1.052 31.392 30.300 0.067 0.000 0.973 147 R HN 0.040 nan 8.270 nan 0.000 0.438 148 R N 1.504 122.031 120.500 0.045 0.000 2.359 148 R HA 0.167 4.517 4.340 0.016 0.000 0.231 148 R C -0.378 175.945 176.300 0.038 0.000 0.913 148 R CA -0.038 56.083 56.100 0.035 0.000 1.075 148 R CB 0.338 30.655 30.300 0.028 0.000 1.087 148 R HN 0.391 nan 8.270 nan 0.000 0.515 149 V N 0.061 120.008 119.914 0.055 0.000 3.177 149 V HA 0.442 4.571 4.120 0.016 0.000 0.287 149 V C -2.814 173.340 176.094 0.099 0.000 1.465 149 V CA -2.128 60.211 62.300 0.066 0.000 1.020 149 V CB 2.470 34.329 31.823 0.061 0.000 1.152 149 V HN 0.080 nan 8.190 nan 0.000 0.448 150 P HA 0.369 nan 4.420 nan 0.000 0.271 150 P C -1.399 176.013 177.300 0.186 0.000 1.233 150 P CA 0.311 63.469 63.100 0.097 0.000 0.764 150 P CB 0.270 32.003 31.700 0.055 0.000 0.825 151 F N 2.186 122.116 119.950 -0.034 0.000 2.669 151 F HA 0.345 4.881 4.527 0.015 0.000 0.315 151 F C -1.465 174.291 175.800 -0.073 0.000 1.109 151 F CA -0.145 57.815 58.000 -0.067 0.000 1.028 151 F CB 1.781 40.757 39.000 -0.041 0.000 1.287 151 F HN 0.381 nan 8.300 nan 0.000 0.452 152 S N 4.323 119.423 115.700 -0.999 0.000 2.614 152 S HA 0.912 5.391 4.470 0.016 0.000 0.288 152 S C -0.476 173.617 174.600 -0.845 0.000 1.137 152 S CA -0.328 57.493 58.200 -0.631 0.000 0.992 152 S CB 1.409 64.376 63.200 -0.389 0.000 1.026 152 S HN 1.150 nan 8.310 nan 0.000 0.486 153 A N 2.065 124.640 122.820 -0.409 0.000 2.281 153 A HA 0.456 4.786 4.320 0.016 0.000 0.271 153 A C 0.602 178.044 177.584 -0.236 0.000 1.196 153 A CA -0.088 51.826 52.037 -0.204 0.000 0.807 153 A CB -0.042 18.982 19.000 0.039 0.000 1.138 153 A HN 0.921 nan 8.150 nan 0.000 0.506 154 D N -2.486 117.821 120.400 -0.156 0.000 2.423 154 D HA 0.166 4.815 4.640 0.016 0.000 0.212 154 D C -1.068 174.829 176.300 -0.671 0.000 1.060 154 D CA 1.117 54.882 54.000 -0.393 0.000 0.872 154 D CB 0.386 40.992 40.800 -0.325 0.000 1.012 154 D HN 0.469 nan 8.370 nan 0.000 0.503 155 Y N 0.448 120.767 120.300 0.032 0.000 2.301 155 Y HA 0.301 4.861 4.550 0.017 0.000 0.325 155 Y C -0.563 175.358 175.900 0.036 0.000 1.103 155 Y CA -0.794 57.327 58.100 0.036 0.000 1.182 155 Y CB 1.913 40.412 38.460 0.065 0.000 1.139 155 Y HN -0.346 nan 8.280 nan 0.000 0.443 156 V N 4.904 124.879 119.914 0.101 0.000 2.370 156 V HA 0.274 4.403 4.120 0.016 0.000 0.279 156 V C 0.372 176.472 176.094 0.009 0.000 1.029 156 V CA -0.058 62.267 62.300 0.042 0.000 0.870 156 V CB 1.277 33.100 31.823 -0.000 0.000 0.984 156 V HN 0.763 nan 8.190 nan 0.000 0.451 157 V N 6.247 126.130 119.914 -0.051 0.000 2.358 157 V HA 0.192 4.322 4.120 0.016 0.000 0.246 157 V C 0.941 176.918 176.094 -0.196 0.000 1.047 157 V CA 1.756 63.982 62.300 -0.123 0.000 1.035 157 V CB -0.445 31.231 31.823 -0.244 0.000 0.658 157 V HN 1.084 nan 8.190 nan 0.000 0.452 158 A N -0.418 122.267 122.820 -0.224 0.000 2.513 158 A HA 0.610 4.939 4.320 0.016 0.000 0.296 158 A C -0.939 176.605 177.584 -0.066 0.000 1.052 158 A CA -0.618 51.295 52.037 -0.207 0.000 0.714 158 A CB 0.884 19.526 19.000 -0.597 0.000 1.279 158 A HN 0.243 nan 8.150 nan 0.000 0.397 159 N N 0.411 119.124 118.700 0.022 0.000 2.524 159 N HA 0.743 5.493 4.740 0.016 0.000 0.283 159 N C -0.263 175.314 175.510 0.112 0.000 1.142 159 N CA -0.007 53.073 53.050 0.049 0.000 0.984 159 N CB 0.978 39.487 38.487 0.036 0.000 1.155 159 N HN 0.716 nan 8.380 nan 0.000 0.467 160 I N -1.987 118.637 120.570 0.090 0.000 2.994 160 I HA 0.690 4.869 4.170 0.016 0.000 0.306 160 I C -2.740 173.410 176.117 0.053 0.000 1.195 160 I CA -2.347 59.011 61.300 0.096 0.000 1.001 160 I CB 2.514 40.589 38.000 0.126 0.000 1.244 160 I HN 0.333 nan 8.210 nan 0.000 0.437 161 P HA 0.108 nan 4.420 nan 0.000 0.276 161 P C -0.612 176.705 177.300 0.029 0.000 1.244 161 P CA -0.231 62.882 63.100 0.023 0.000 0.801 161 P CB 0.717 32.421 31.700 0.007 0.000 1.006 162 N N 0.177 118.893 118.700 0.027 0.000 3.063 162 N HA 0.115 4.865 4.740 0.016 0.000 0.327 162 N C 0.174 175.705 175.510 0.036 0.000 1.225 162 N CA -0.468 52.602 53.050 0.034 0.000 1.184 162 N CB -0.288 38.214 38.487 0.025 0.000 1.438 162 N HN 0.418 nan 8.380 nan 0.000 0.555 163 A N 0.858 123.704 122.820 0.043 0.000 2.298 163 A HA 0.482 4.811 4.320 0.016 0.000 0.302 163 A C -0.839 176.817 177.584 0.119 0.000 1.177 163 A CA -0.533 51.534 52.037 0.051 0.000 0.912 163 A CB 0.462 19.476 19.000 0.023 0.000 1.331 163 A HN 0.434 nan 8.150 nan 0.000 0.504 164 F N 1.410 121.310 119.950 -0.084 0.000 2.359 164 F HA 0.465 5.002 4.527 0.016 0.000 0.370 164 F C 0.127 175.900 175.800 -0.044 0.000 1.077 164 F CA -0.991 56.956 58.000 -0.089 0.000 1.136 164 F CB 0.679 39.555 39.000 -0.206 0.000 1.387 164 F HN 0.478 nan 8.300 nan 0.000 0.468 165 V N 5.129 124.859 119.914 -0.306 0.000 3.036 165 V HA 0.695 4.825 4.120 0.016 0.000 0.308 165 V C 0.047 175.912 176.094 -0.382 0.000 1.070 165 V CA -0.624 61.524 62.300 -0.253 0.000 1.056 165 V CB 1.458 33.227 31.823 -0.090 0.000 1.084 165 V HN 0.661 nan 8.190 nan 0.000 0.471 166 I N -1.375 119.087 120.570 -0.179 0.000 3.279 166 I HA 1.002 5.182 4.170 0.016 0.000 0.315 166 I C 0.103 176.227 176.117 0.011 0.000 1.225 166 I CA -0.618 60.630 61.300 -0.086 0.000 0.947 166 I CB 1.806 39.794 38.000 -0.019 0.000 1.293 166 I HN 1.510 nan 8.210 nan 0.000 0.468 167 G N 1.056 109.902 108.800 0.077 0.000 2.730 167 G HA2 -0.060 3.910 3.960 0.016 0.000 0.686 167 G HA3 -0.060 3.910 3.960 0.016 0.000 0.686 167 G C -0.573 174.424 174.900 0.162 0.000 1.343 167 G CA 0.215 45.379 45.100 0.106 0.000 0.826 167 G HN 2.202 nan 8.290 nan 0.000 0.582 168 Y N -0.283 120.018 120.300 0.002 0.000 3.389 168 Y HA -0.057 4.502 4.550 0.015 0.000 0.213 168 Y C 2.045 177.882 175.900 -0.105 0.000 1.272 168 Y CA 3.174 61.245 58.100 -0.048 0.000 1.444 168 Y CB -1.098 37.340 38.460 -0.036 0.000 1.445 168 Y HN 2.841 nan 8.280 nan 0.000 0.583 169 G N -1.293 107.398 108.800 -0.182 0.000 2.399 169 G HA2 -0.303 3.666 3.960 0.016 0.000 0.216 169 G HA3 -0.303 3.666 3.960 0.016 0.000 0.216 169 G C -0.048 174.896 174.900 0.072 0.000 1.096 169 G CA -0.214 44.788 45.100 -0.162 0.000 0.650 169 G HN 0.505 nan 8.290 nan 0.000 0.512 170 L N 3.150 124.403 121.223 0.050 0.000 2.467 170 L HA 0.530 4.880 4.340 0.016 0.000 0.270 170 L C 0.744 177.660 176.870 0.076 0.000 1.205 170 L CA 0.665 55.535 54.840 0.051 0.000 0.828 170 L CB 0.642 42.700 42.059 -0.001 0.000 1.101 170 L HN 0.619 nan 8.230 nan 0.000 0.479 171 D N 0.110 120.556 120.400 0.077 0.000 2.714 171 D HA 0.386 5.035 4.640 0.016 0.000 0.278 171 D C -1.478 174.952 176.300 0.217 0.000 1.102 171 D CA -0.459 53.618 54.000 0.129 0.000 1.108 171 D CB 1.947 42.808 40.800 0.101 0.000 1.444 171 D HN 0.338 nan 8.370 nan 0.000 0.568 172 Y N 0.074 120.468 120.300 0.156 0.000 2.298 172 Y HA 0.297 4.856 4.550 0.015 0.000 0.322 172 Y C -0.857 175.138 175.900 0.158 0.000 1.138 172 Y CA -0.986 57.307 58.100 0.322 0.000 1.127 172 Y CB 0.762 39.526 38.460 0.507 0.000 1.178 172 Y HN 0.561 nan 8.280 nan 0.000 0.428 173 D N 4.432 124.629 120.400 -0.338 0.000 2.723 173 D HA -0.236 4.413 4.640 0.016 0.000 0.236 173 D C 0.063 176.196 176.300 -0.278 0.000 1.138 173 D CA 2.228 55.966 54.000 -0.437 0.000 0.676 173 D CB -1.062 39.244 40.800 -0.824 0.000 1.069 173 D HN 0.877 nan 8.370 nan 0.000 0.430 174 D N -0.995 119.321 120.400 -0.141 0.000 2.723 174 D HA -0.186 4.463 4.640 0.016 0.000 0.236 174 D C -0.851 175.346 176.300 -0.172 0.000 1.138 174 D CA 1.728 55.661 54.000 -0.112 0.000 0.676 174 D CB -0.876 39.860 40.800 -0.107 0.000 1.069 174 D HN 0.438 nan 8.370 nan 0.000 0.430 175 T N -0.934 113.489 114.554 -0.218 0.000 2.883 175 T HA 0.465 4.824 4.350 0.016 0.000 0.301 175 T C 0.096 174.619 174.700 -0.295 0.000 1.158 175 T CA -0.222 61.637 62.100 -0.401 0.000 1.007 175 T CB 1.301 69.709 68.868 -0.767 0.000 1.186 175 T HN 0.131 nan 8.240 nan 0.000 0.499 176 Y N -1.080 119.177 120.300 -0.073 0.000 4.841 176 Y HA -0.285 4.275 4.550 0.015 0.000 0.242 176 Y C 1.816 177.729 175.900 0.022 0.000 1.002 176 Y CA 0.137 58.195 58.100 -0.070 0.000 2.011 176 Y CB -1.546 36.829 38.460 -0.142 0.000 1.554 176 Y HN 0.511 nan 8.280 nan 0.000 0.618 177 R N 1.298 121.896 120.500 0.163 0.000 2.148 177 R HA -0.137 4.212 4.340 0.016 0.000 0.227 177 R C 1.970 178.419 176.300 0.249 0.000 1.103 177 R CA 1.415 57.647 56.100 0.221 0.000 0.983 177 R CB -0.180 30.296 30.300 0.292 0.000 0.874 177 R HN 0.586 nan 8.270 nan 0.000 0.451 178 E N 1.362 121.697 120.200 0.224 0.000 2.511 178 E HA -0.059 4.300 4.350 0.016 0.000 0.196 178 E C 0.251 176.958 176.600 0.178 0.000 1.066 178 E CA 0.183 56.714 56.400 0.219 0.000 0.871 178 E CB -0.073 29.736 29.700 0.182 0.000 0.863 178 E HN 0.289 nan 8.360 nan 0.000 0.520 179 L N 1.505 122.825 121.223 0.162 0.000 2.514 179 L HA 0.074 4.423 4.340 0.016 0.000 0.280 179 L C 1.858 178.832 176.870 0.173 0.000 1.223 179 L CA -0.001 54.914 54.840 0.124 0.000 0.864 179 L CB 0.387 42.448 42.059 0.003 0.000 1.118 179 L HN -0.023 nan 8.230 nan 0.000 0.494 180 R N 0.502 121.125 120.500 0.206 0.000 2.161 180 R HA 0.042 4.391 4.340 0.016 0.000 0.213 180 R C -0.250 176.183 176.300 0.222 0.000 1.055 180 R CA 0.542 56.781 56.100 0.232 0.000 0.996 180 R CB 0.116 30.538 30.300 0.203 0.000 0.901 180 R HN 0.675 nan 8.270 nan 0.000 0.456 181 D N 0.154 120.675 120.400 0.202 0.000 2.340 181 D HA 0.270 4.920 4.640 0.016 0.000 0.240 181 D C -0.314 176.059 176.300 0.123 0.000 1.001 181 D CA -0.537 53.556 54.000 0.156 0.000 0.888 181 D CB 2.195 43.130 40.800 0.224 0.000 1.310 181 D HN -0.084 nan 8.370 nan 0.000 0.474 182 I N 1.676 122.314 120.570 0.113 0.000 2.337 182 I HA 0.130 4.310 4.170 0.016 0.000 0.291 182 I C 0.474 176.632 176.117 0.069 0.000 1.046 182 I CA -0.450 60.918 61.300 0.113 0.000 1.324 182 I CB 0.833 38.947 38.000 0.190 0.000 1.409 182 I HN 0.088 nan 8.210 nan 0.000 0.494 183 V N 4.887 124.811 119.914 0.016 0.000 3.126 183 V HA 0.625 4.754 4.120 0.016 0.000 0.314 183 V C -0.456 175.619 176.094 -0.032 0.000 1.138 183 V CA -0.731 61.564 62.300 -0.009 0.000 1.034 183 V CB 2.152 33.959 31.823 -0.026 0.000 1.075 183 V HN 0.314 nan 8.190 nan 0.000 0.442 184 V N 2.794 122.690 119.914 -0.030 0.000 2.394 184 V HA 0.403 4.533 4.120 0.016 0.000 0.282 184 V C 0.007 176.106 176.094 0.007 0.000 1.031 184 V CA -0.437 61.849 62.300 -0.024 0.000 0.881 184 V CB 1.210 33.021 31.823 -0.020 0.000 0.982 184 V HN 0.859 nan 8.190 nan 0.000 0.451 185 L N 6.972 128.213 121.223 0.030 0.000 2.410 185 L HA 0.370 4.719 4.340 0.016 0.000 0.273 185 L C 0.773 177.691 176.870 0.079 0.000 1.144 185 L CA 0.133 55.024 54.840 0.084 0.000 0.863 185 L CB 0.526 42.650 42.059 0.108 0.000 1.140 185 L HN 0.782 nan 8.230 nan 0.000 0.463 186 R N 4.888 125.441 120.500 0.088 0.000 2.438 186 R HA 0.322 4.671 4.340 0.016 0.000 0.287 186 R C -2.032 174.320 176.300 0.086 0.000 1.077 186 R CA -1.148 54.993 56.100 0.068 0.000 1.034 186 R CB -0.319 30.018 30.300 0.063 0.000 0.993 186 R HN 0.456 nan 8.270 nan 0.000 0.459 187 P HA -0.294 nan 4.420 nan 0.000 0.217 187 P C 0.629 178.000 177.300 0.119 0.000 1.162 187 P CA 1.604 64.761 63.100 0.095 0.000 0.901 187 P CB 0.080 31.815 31.700 0.059 0.000 0.793 188 E N -0.951 119.303 120.200 0.090 0.000 2.197 188 E HA -0.207 4.152 4.350 0.016 0.000 0.205 188 E C 1.757 178.421 176.600 0.106 0.000 1.029 188 E CA 1.553 58.005 56.400 0.086 0.000 0.828 188 E CB -0.420 29.326 29.700 0.077 0.000 0.737 188 E HN 0.108 nan 8.360 nan 0.000 0.464 189 V N -0.281 119.715 119.914 0.137 0.000 2.379 189 V HA -0.196 3.933 4.120 0.016 0.000 0.243 189 V C 1.884 178.074 176.094 0.160 0.000 1.035 189 V CA 1.511 63.914 62.300 0.172 0.000 1.035 189 V CB -0.597 31.363 31.823 0.229 0.000 0.673 189 V HN 0.302 nan 8.190 nan 0.000 0.457 190 Y N 1.557 121.839 120.300 -0.030 0.000 2.384 190 Y HA -0.175 4.384 4.550 0.016 0.000 0.289 190 Y C 2.223 178.127 175.900 0.007 0.000 1.152 190 Y CA 1.201 59.222 58.100 -0.131 0.000 1.258 190 Y CB -0.252 38.062 38.460 -0.243 0.000 0.979 190 Y HN 0.178 nan 8.280 nan 0.000 0.549 191 A N -0.596 122.220 122.820 -0.007 0.000 1.924 191 A HA -0.019 4.310 4.320 0.016 0.000 0.211 191 A C 2.130 179.696 177.584 -0.030 0.000 1.198 191 A CA 0.834 52.841 52.037 -0.049 0.000 0.657 191 A CB -0.611 18.406 19.000 0.028 0.000 0.852 191 A HN 0.472 nan 8.150 nan 0.000 0.454 192 E N -0.582 119.633 120.200 0.024 0.000 2.204 192 E HA -0.195 4.165 4.350 0.016 0.000 0.195 192 E C 2.096 178.715 176.600 0.032 0.000 0.990 192 E CA 0.656 57.077 56.400 0.035 0.000 0.821 192 E CB 0.016 29.754 29.700 0.064 0.000 0.750 192 E HN 0.247 nan 8.360 nan 0.000 0.477 193 R N 0.825 121.354 120.500 0.049 0.000 2.161 193 R HA 0.003 4.352 4.340 0.016 0.000 0.213 193 R C 0.336 176.624 176.300 -0.019 0.000 1.055 193 R CA 0.522 56.655 56.100 0.056 0.000 0.996 193 R CB 0.003 30.422 30.300 0.198 0.000 0.901 193 R HN 0.055 nan 8.270 nan 0.000 0.456 194 E N 0.924 121.074 120.200 -0.083 0.000 2.860 194 E HA 0.073 4.432 4.350 0.016 0.000 0.318 194 E C -0.661 175.897 176.600 -0.069 0.000 1.481 194 E CA -0.003 56.325 56.400 -0.121 0.000 1.613 194 E CB -0.182 29.388 29.700 -0.216 0.000 1.279 194 E HN 0.126 nan 8.360 nan 0.000 0.489 195 A N 0.890 123.683 122.820 -0.045 0.000 3.232 195 A HA 0.515 4.844 4.320 0.016 0.000 0.312 195 A C 0.625 178.189 177.584 -0.032 0.000 1.185 195 A CA -0.426 51.593 52.037 -0.030 0.000 1.011 195 A CB 0.230 19.220 19.000 -0.017 0.000 1.096 195 A HN 0.193 nan 8.150 nan 0.000 0.543 196 A N 1.255 124.051 122.820 -0.039 0.000 3.004 196 A HA 0.556 4.885 4.320 0.016 0.000 0.286 196 A C 0.665 178.233 177.584 -0.027 0.000 1.632 196 A CA -0.361 51.655 52.037 -0.036 0.000 1.339 196 A CB -0.447 18.527 19.000 -0.042 0.000 1.136 196 A HN 0.562 nan 8.150 nan 0.000 0.577 197 R N 0.020 120.507 120.500 -0.023 0.000 2.522 197 R HA 0.510 4.860 4.340 0.016 0.000 0.314 197 R C -0.482 175.808 176.300 -0.016 0.000 1.178 197 R CA 0.912 57.002 56.100 -0.017 0.000 1.294 197 R CB -0.528 29.764 30.300 -0.015 0.000 1.345 197 R HN 1.255 nan 8.270 nan 0.000 0.710 198 Q N 0.000 119.788 119.800 -0.019 0.000 2.315 198 Q HA 0.000 4.349 4.340 0.016 0.000 0.214 198 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 198 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481