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 1m5w_1_E DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 0.000 177.615 177.584 0.051 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 E N 0.955 121.196 120.200 0.068 0.000 2.413 3 E HA 0.395 4.745 4.350 0.000 0.000 0.263 3 E C -0.520 176.093 176.600 0.021 0.000 1.015 3 E CA -0.126 56.302 56.400 0.046 0.000 0.916 3 E CB 0.970 30.706 29.700 0.060 0.000 0.947 3 E HN 0.357 nan 8.360 nan 0.000 0.440 4 L N 4.938 126.148 121.223 -0.022 0.000 2.325 4 L HA 0.392 4.732 4.340 0.000 0.000 0.281 4 L C -1.000 175.807 176.870 -0.105 0.000 1.004 4 L CA -0.795 54.008 54.840 -0.063 0.000 0.823 4 L CB 0.945 42.982 42.059 -0.037 0.000 1.236 4 L HN 0.702 nan 8.230 nan 0.000 0.415 5 L N 4.869 125.975 121.223 -0.194 0.000 2.352 5 L HA 0.527 4.867 4.340 0.000 0.000 0.269 5 L C -0.491 176.291 176.870 -0.146 0.000 1.034 5 L CA -0.697 54.032 54.840 -0.184 0.000 0.806 5 L CB 2.192 44.081 42.059 -0.284 0.000 1.244 5 L HN 0.473 nan 8.230 nan 0.000 0.447 6 L N 1.294 122.453 121.223 -0.108 0.000 2.333 6 L HA 0.656 4.997 4.340 0.000 0.000 0.280 6 L C -0.388 176.430 176.870 -0.087 0.000 1.004 6 L CA -0.178 54.608 54.840 -0.089 0.000 0.820 6 L CB 1.597 43.616 42.059 -0.066 0.000 1.247 6 L HN 0.701 nan 8.230 nan 0.000 0.416 7 G N 4.638 113.383 108.800 -0.093 0.000 2.422 7 G HA2 0.513 4.473 3.960 0.000 0.000 0.317 7 G HA3 0.513 4.473 3.960 0.000 0.000 0.317 7 G C -0.984 173.871 174.900 -0.075 0.000 1.210 7 G CA -0.292 44.756 45.100 -0.087 0.000 0.930 7 G HN 0.398 nan 8.290 nan 0.000 0.468 8 V N 3.865 123.741 119.914 -0.063 0.000 2.364 8 V HA 0.229 4.349 4.120 0.000 0.000 0.272 8 V C 0.124 176.178 176.094 -0.067 0.000 1.036 8 V CA -1.195 61.071 62.300 -0.057 0.000 0.880 8 V CB 1.236 33.035 31.823 -0.039 0.000 0.991 8 V HN 0.751 nan 8.190 nan 0.000 0.460 9 N N 5.811 124.464 118.700 -0.079 0.000 2.419 9 N HA 0.182 4.923 4.740 0.000 0.000 0.264 9 N C 0.312 175.758 175.510 -0.107 0.000 1.031 9 N CA -0.502 52.484 53.050 -0.106 0.000 0.951 9 N CB 1.483 39.886 38.487 -0.140 0.000 1.101 9 N HN 0.670 nan 8.380 nan 0.000 0.488 10 I N 0.676 121.178 120.570 -0.113 0.000 3.891 10 I HA 0.233 4.403 4.170 0.000 0.000 0.331 10 I C 0.344 176.359 176.117 -0.170 0.000 1.406 10 I CA -0.177 61.063 61.300 -0.100 0.000 1.139 10 I CB -0.551 37.412 38.000 -0.062 0.000 1.056 10 I HN 0.207 nan 8.210 nan 0.000 0.399 11 D N 1.875 122.081 120.400 -0.322 0.000 2.126 11 D HA -0.244 4.397 4.640 0.000 0.000 0.190 11 D C 1.804 177.781 176.300 -0.539 0.000 1.001 11 D CA 1.832 55.462 54.000 -0.618 0.000 0.841 11 D CB -0.366 39.780 40.800 -1.091 0.000 0.949 11 D HN 0.467 nan 8.370 nan 0.000 0.446 12 H N -0.223 118.706 119.070 -0.234 0.000 2.560 12 H HA 0.007 4.563 4.556 0.000 0.000 0.283 12 H C 2.218 177.524 175.328 -0.037 0.000 1.028 12 H CA 0.244 56.237 56.048 -0.091 0.000 1.221 12 H CB -0.181 29.593 29.762 0.020 0.000 1.363 12 H HN 0.266 nan 8.280 nan 0.000 0.594 13 I N 0.199 120.790 120.570 0.035 0.000 2.286 13 I HA -0.158 4.012 4.170 0.000 0.000 0.245 13 I C 2.611 178.749 176.117 0.036 0.000 1.104 13 I CA 0.903 62.226 61.300 0.039 0.000 1.397 13 I CB -0.100 37.911 38.000 0.018 0.000 1.072 13 I HN 0.140 nan 8.210 nan 0.000 0.417 14 A N -0.048 122.780 122.820 0.013 0.000 1.969 14 A HA -0.169 4.151 4.320 0.000 0.000 0.218 14 A C 2.346 179.982 177.584 0.086 0.000 1.169 14 A CA 2.124 54.187 52.037 0.043 0.000 0.635 14 A CB -1.005 18.031 19.000 0.059 0.000 0.810 14 A HN 0.363 nan 8.150 nan 0.000 0.445 15 T N 0.224 114.853 114.554 0.124 0.000 2.684 15 T HA -0.170 4.180 4.350 0.000 0.000 0.267 15 T C 1.811 176.567 174.700 0.094 0.000 1.036 15 T CA 1.677 63.878 62.100 0.168 0.000 1.148 15 T CB -0.355 68.675 68.868 0.271 0.000 0.863 15 T HN 0.334 nan 8.240 nan 0.000 0.436 16 L N 1.264 122.533 121.223 0.076 0.000 2.093 16 L HA 0.089 4.429 4.340 0.000 0.000 0.208 16 L C 2.430 179.303 176.870 0.005 0.000 1.085 16 L CA 1.645 56.511 54.840 0.043 0.000 0.755 16 L CB -0.643 41.446 42.059 0.050 0.000 0.904 16 L HN 0.088 nan 8.230 nan 0.000 0.435 17 R N -0.546 119.952 120.500 -0.003 0.000 2.062 17 R HA -0.142 4.198 4.340 0.000 0.000 0.231 17 R C 1.709 177.968 176.300 -0.068 0.000 1.136 17 R CA 1.598 57.660 56.100 -0.063 0.000 0.948 17 R CB -0.266 30.009 30.300 -0.041 0.000 0.845 17 R HN 0.378 nan 8.270 nan 0.000 0.430 18 N N 0.771 119.458 118.700 -0.020 0.000 2.585 18 N HA -0.086 4.654 4.740 0.000 0.000 0.188 18 N C 1.113 176.610 175.510 -0.021 0.000 1.102 18 N CA 0.958 53.997 53.050 -0.019 0.000 0.920 18 N CB -0.079 38.412 38.487 0.008 0.000 0.963 18 N HN 0.336 nan 8.380 nan 0.000 0.447 19 A N -0.115 122.693 122.820 -0.020 0.000 2.067 19 A HA -0.016 4.305 4.320 0.000 0.000 0.219 19 A C 1.096 178.660 177.584 -0.033 0.000 1.158 19 A CA 1.038 53.066 52.037 -0.016 0.000 0.661 19 A CB 0.208 19.204 19.000 -0.006 0.000 0.801 19 A HN 0.016 nan 8.150 nan 0.000 0.452 20 R N -3.219 117.244 120.500 -0.061 0.000 2.922 20 R HA 0.451 4.791 4.340 0.000 0.000 0.256 20 R C 0.702 176.951 176.300 -0.086 0.000 1.138 20 R CA -0.078 55.978 56.100 -0.074 0.000 0.995 20 R CB 0.376 30.611 30.300 -0.108 0.000 1.226 20 R HN 0.063 nan 8.270 nan 0.000 0.481 21 G N 0.427 109.181 108.800 -0.077 0.000 3.262 21 G HA2 -0.012 3.948 3.960 0.000 0.000 0.228 21 G HA3 -0.012 3.948 3.960 0.000 0.000 0.228 21 G C 0.369 175.211 174.900 -0.097 0.000 1.197 21 G CA 0.111 45.170 45.100 -0.068 0.000 0.819 21 G HN 0.564 nan 8.290 nan 0.000 0.531 22 T N -3.145 111.299 114.554 -0.183 0.000 2.828 22 T HA 0.522 4.872 4.350 0.000 0.000 0.290 22 T C 1.500 176.054 174.700 -0.243 0.000 1.019 22 T CA 0.158 62.081 62.100 -0.294 0.000 1.031 22 T CB 1.939 70.348 68.868 -0.765 0.000 1.001 22 T HN 0.116 nan 8.240 nan 0.000 0.531 23 A N 0.861 123.592 122.820 -0.148 0.000 2.132 23 A HA 0.286 4.607 4.320 0.000 0.000 0.213 23 A C 0.545 178.139 177.584 0.016 0.000 1.154 23 A CA -0.013 52.013 52.037 -0.019 0.000 0.753 23 A CB -0.706 18.339 19.000 0.076 0.000 0.826 23 A HN 0.911 nan 8.150 nan 0.000 0.469 24 Y N -1.116 119.196 120.300 0.020 0.000 2.420 24 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 24 Y C -2.903 173.011 175.900 0.023 0.000 1.094 24 Y CA -4.082 54.031 58.100 0.022 0.000 1.126 24 Y CB 0.593 39.064 38.460 0.019 0.000 1.217 24 Y HN -0.102 nan 8.280 nan 0.000 0.462 25 P HA 0.030 nan 4.420 nan 0.000 0.279 25 P C -0.952 176.410 177.300 0.103 0.000 1.239 25 P CA -0.067 63.134 63.100 0.169 0.000 0.789 25 P CB 1.436 33.209 31.700 0.123 0.000 0.933 26 D N 3.524 123.990 120.400 0.110 0.000 2.249 26 D HA 0.165 4.805 4.640 0.000 0.000 0.246 26 D C -1.567 174.767 176.300 0.057 0.000 1.114 26 D CA -2.238 51.809 54.000 0.077 0.000 0.854 26 D CB 1.165 42.019 40.800 0.090 0.000 1.132 26 D HN 0.084 nan 8.370 nan 0.000 0.461 27 P HA -0.145 nan 4.420 nan 0.000 0.217 27 P C 1.565 178.864 177.300 -0.001 0.000 1.148 27 P CA 0.516 63.621 63.100 0.007 0.000 0.828 27 P CB 0.419 32.114 31.700 -0.009 0.000 0.783 28 V N -0.030 119.892 119.914 0.014 0.000 2.332 28 V HA -0.297 3.824 4.120 0.000 0.000 0.248 28 V C 2.686 178.829 176.094 0.082 0.000 1.055 28 V CA 2.146 64.451 62.300 0.008 0.000 1.038 28 V CB -1.230 30.630 31.823 0.060 0.000 0.651 28 V HN 0.226 nan 8.190 nan 0.000 0.450 29 Q N 0.065 119.946 119.800 0.135 0.000 2.046 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 29 Q C 2.262 178.352 176.000 0.149 0.000 0.975 29 Q CA 1.866 57.786 55.803 0.194 0.000 0.836 29 Q CB -0.337 28.480 28.738 0.131 0.000 0.896 29 Q HN 0.588 nan 8.270 nan 0.000 0.428 30 A N 0.996 123.862 122.820 0.078 0.000 1.940 30 A HA -0.181 4.139 4.320 0.000 0.000 0.219 30 A C 2.315 179.915 177.584 0.026 0.000 1.176 30 A CA 1.825 53.892 52.037 0.050 0.000 0.631 30 A CB -1.106 17.910 19.000 0.026 0.000 0.814 30 A HN 0.603 nan 8.150 nan 0.000 0.446 31 A N -0.946 121.856 122.820 -0.030 0.000 1.865 31 A HA -0.085 4.235 4.320 0.000 0.000 0.217 31 A C 2.037 179.564 177.584 -0.094 0.000 1.191 31 A CA 1.598 53.564 52.037 -0.118 0.000 0.623 31 A CB -0.866 17.982 19.000 -0.254 0.000 0.826 31 A HN 0.516 nan 8.150 nan 0.000 0.444 32 F N -0.059 119.893 119.950 0.002 0.000 2.095 32 F HA -0.193 4.334 4.527 0.000 0.000 0.298 32 F C 2.334 178.135 175.800 0.001 0.000 1.104 32 F CA 1.080 59.081 58.000 0.001 0.000 1.232 32 F CB -0.198 38.804 39.000 0.003 0.000 0.987 32 F HN 0.130 nan 8.300 nan 0.000 0.475 33 I N 0.268 120.958 120.570 0.200 0.000 2.127 33 I HA -0.343 3.827 4.170 0.000 0.000 0.241 33 I C 2.706 178.866 176.117 0.072 0.000 1.075 33 I CA 1.703 63.069 61.300 0.111 0.000 1.334 33 I CB -1.650 36.399 38.000 0.082 0.000 1.040 33 I HN 0.113 nan 8.210 nan 0.000 0.405 34 A N 0.541 123.391 122.820 0.050 0.000 1.877 34 A HA -0.221 4.099 4.320 0.000 0.000 0.216 34 A C 2.162 179.758 177.584 0.021 0.000 1.186 34 A CA 1.671 53.722 52.037 0.025 0.000 0.620 34 A CB -0.735 18.266 19.000 0.002 0.000 0.822 34 A HN 0.518 nan 8.150 nan 0.000 0.443 35 E N -0.481 119.733 120.200 0.022 0.000 2.265 35 E HA -0.206 4.145 4.350 0.000 0.000 0.196 35 E C 1.696 178.319 176.600 0.040 0.000 0.996 35 E CA 1.216 57.628 56.400 0.020 0.000 0.832 35 E CB -0.134 29.575 29.700 0.014 0.000 0.756 35 E HN 0.753 nan 8.360 nan 0.000 0.491 36 Q N -0.929 118.906 119.800 0.059 0.000 2.282 36 Q HA 0.215 4.555 4.340 0.000 0.000 0.206 36 Q C 0.921 176.942 176.000 0.035 0.000 0.878 36 Q CA 0.145 55.979 55.803 0.052 0.000 0.944 36 Q CB 1.052 29.830 28.738 0.067 0.000 1.100 36 Q HN 0.122 nan 8.270 nan 0.000 0.509 37 A N -0.619 122.219 122.820 0.031 0.000 2.571 37 A HA 0.564 4.884 4.320 0.000 0.000 0.274 37 A C 1.067 178.662 177.584 0.019 0.000 1.196 37 A CA 0.409 52.461 52.037 0.025 0.000 0.957 37 A CB 0.549 19.566 19.000 0.029 0.000 1.150 37 A HN 0.302 nan 8.150 nan 0.000 0.539 38 G N -1.728 107.079 108.800 0.012 0.000 2.425 38 G HA2 0.262 4.223 3.960 0.000 0.000 0.177 38 G HA3 0.262 4.223 3.960 0.000 0.000 0.177 38 G C 0.367 175.262 174.900 -0.009 0.000 0.999 38 G CA -0.042 45.060 45.100 0.003 0.000 0.723 38 G HN 1.403 nan 8.290 nan 0.000 0.491 39 A N 0.716 123.532 122.820 -0.008 0.000 2.409 39 A HA 0.589 4.909 4.320 0.000 0.000 0.267 39 A C 0.799 178.369 177.584 -0.024 0.000 1.127 39 A CA 0.477 52.502 52.037 -0.022 0.000 0.795 39 A CB 0.340 19.327 19.000 -0.021 0.000 1.061 39 A HN 0.145 nan 8.150 nan 0.000 0.502 40 D N 1.620 121.998 120.400 -0.036 0.000 2.360 40 D HA 0.230 4.870 4.640 0.000 0.000 0.210 40 D C 0.748 177.030 176.300 -0.030 0.000 1.047 40 D CA 1.304 55.283 54.000 -0.034 0.000 0.854 40 D CB 0.770 41.542 40.800 -0.048 0.000 0.936 40 D HN 0.727 nan 8.370 nan 0.000 0.514 41 G N 0.237 109.016 108.800 -0.035 0.000 2.601 41 G HA2 0.456 4.417 3.960 0.000 0.000 0.291 41 G HA3 0.456 4.417 3.960 0.000 0.000 0.291 41 G C -1.611 173.267 174.900 -0.037 0.000 1.456 41 G CA -0.539 44.548 45.100 -0.023 0.000 0.804 41 G HN -0.110 nan 8.290 nan 0.000 0.499 42 I N 0.977 121.526 120.570 -0.035 0.000 2.433 42 I HA 0.516 4.686 4.170 0.000 0.000 0.292 42 I C -0.051 176.041 176.117 -0.041 0.000 1.001 42 I CA -0.551 60.719 61.300 -0.050 0.000 1.119 42 I CB 1.586 39.544 38.000 -0.070 0.000 1.289 42 I HN 0.330 nan 8.210 nan 0.000 0.438 43 T N 5.875 120.394 114.554 -0.057 0.000 2.823 43 T HA 0.706 5.056 4.350 0.000 0.000 0.279 43 T C -0.312 174.348 174.700 -0.066 0.000 0.998 43 T CA -0.525 61.538 62.100 -0.061 0.000 0.994 43 T CB 2.040 70.856 68.868 -0.086 0.000 0.960 43 T HN 0.457 nan 8.240 nan 0.000 0.448 44 V N 0.819 120.708 119.914 -0.042 0.000 2.808 44 V HA 0.554 4.674 4.120 0.000 0.000 0.308 44 V C -0.971 175.151 176.094 0.046 0.000 1.099 44 V CA -1.014 61.273 62.300 -0.023 0.000 0.920 44 V CB 1.884 33.698 31.823 -0.014 0.000 1.014 44 V HN 1.054 nan 8.190 nan 0.000 0.425 45 H N 5.206 124.245 119.070 -0.052 0.000 2.638 45 H HA 0.506 5.062 4.556 0.001 0.000 0.303 45 H C -1.123 174.237 175.328 0.054 0.000 1.034 45 H CA -0.990 55.053 56.048 -0.009 0.000 1.225 45 H CB 1.596 31.351 29.762 -0.013 0.000 1.394 45 H HN 0.770 nan 8.280 nan 0.000 0.477 46 L N 7.228 128.589 121.223 0.230 0.000 2.312 46 L HA 0.303 4.643 4.340 0.000 0.000 0.287 46 L C -0.167 176.701 176.870 -0.002 0.000 1.091 46 L CA 0.010 54.890 54.840 0.066 0.000 0.846 46 L CB -0.044 42.048 42.059 0.055 0.000 1.219 46 L HN 0.800 nan 8.230 nan 0.000 0.439 47 R N 2.738 123.098 120.500 -0.233 0.000 2.582 47 R HA 0.056 4.396 4.340 0.000 0.000 0.271 47 R C 1.011 177.228 176.300 -0.139 0.000 1.078 47 R CA -0.341 55.587 56.100 -0.288 0.000 1.127 47 R CB 1.118 31.126 30.300 -0.487 0.000 1.038 47 R HN 0.589 nan 8.270 nan 0.000 0.500 48 E N 1.370 121.518 120.200 -0.087 0.000 2.085 48 E HA -0.246 4.105 4.350 0.000 0.000 0.194 48 E C 0.866 177.423 176.600 -0.073 0.000 0.994 48 E CA 1.938 58.306 56.400 -0.054 0.000 0.801 48 E CB 0.126 29.808 29.700 -0.031 0.000 0.743 48 E HN 0.642 nan 8.360 nan 0.000 0.453 49 D N -0.426 119.913 120.400 -0.101 0.000 2.363 49 D HA -0.136 4.504 4.640 0.000 0.000 0.220 49 D C -0.001 176.227 176.300 -0.120 0.000 0.994 49 D CA 0.164 54.105 54.000 -0.098 0.000 0.890 49 D CB 0.026 40.766 40.800 -0.099 0.000 0.906 49 D HN -0.027 nan 8.370 nan 0.000 0.530 50 R N 0.093 120.499 120.500 -0.155 0.000 3.336 50 R HA -0.228 4.113 4.340 0.000 0.000 0.260 50 R C 1.132 177.311 176.300 -0.201 0.000 1.032 50 R CA 0.797 56.802 56.100 -0.158 0.000 0.693 50 R CB -3.063 27.185 30.300 -0.087 0.000 1.134 50 R HN 0.504 nan 8.270 nan 0.000 0.433 51 R N 0.703 121.003 120.500 -0.333 0.000 2.103 51 R HA -0.234 4.106 4.340 0.000 0.000 0.242 51 R C 1.534 177.682 176.300 -0.254 0.000 1.142 51 R CA 2.629 58.528 56.100 -0.334 0.000 0.960 51 R CB 0.042 30.068 30.300 -0.458 0.000 0.858 51 R HN 0.753 nan 8.270 nan 0.000 0.439 52 H N -2.198 116.824 119.070 -0.081 0.000 2.654 52 H HA 0.318 4.875 4.556 0.000 0.000 0.170 52 H C 0.483 175.773 175.328 -0.063 0.000 1.045 52 H CA -0.424 55.588 56.048 -0.060 0.000 1.178 52 H CB -0.368 29.358 29.762 -0.060 0.000 1.162 52 H HN -0.044 nan 8.280 nan 0.000 0.399 53 I N 3.610 124.371 120.570 0.319 0.000 2.710 53 I HA 0.108 4.279 4.170 0.000 0.000 0.286 53 I C 0.502 176.640 176.117 0.035 0.000 1.181 53 I CA 0.470 61.847 61.300 0.128 0.000 1.430 53 I CB 0.696 38.772 38.000 0.128 0.000 1.367 53 I HN 0.641 nan 8.210 nan 0.000 0.577 54 T N 0.283 114.846 114.554 0.015 0.000 2.905 54 T HA 0.262 4.612 4.350 0.000 0.000 0.283 54 T C 0.681 175.379 174.700 -0.002 0.000 1.031 54 T CA -0.839 61.258 62.100 -0.005 0.000 1.002 54 T CB 1.649 70.513 68.868 -0.007 0.000 1.200 54 T HN 0.520 nan 8.240 nan 0.000 0.560 55 D N -0.311 120.085 120.400 -0.007 0.000 2.178 55 D HA -0.113 4.527 4.640 0.000 0.000 0.201 55 D C 2.050 178.350 176.300 -0.001 0.000 0.980 55 D CA 0.725 54.723 54.000 -0.004 0.000 0.842 55 D CB 0.042 40.839 40.800 -0.006 0.000 0.948 55 D HN 0.468 nan 8.370 nan 0.000 0.472 56 R N 1.075 121.575 120.500 -0.001 0.000 2.073 56 R HA -0.145 4.195 4.340 0.000 0.000 0.234 56 R C 1.469 177.770 176.300 0.002 0.000 1.134 56 R CA 1.351 57.452 56.100 0.002 0.000 0.952 56 R CB -0.067 30.235 30.300 0.004 0.000 0.850 56 R HN 0.058 nan 8.270 nan 0.000 0.433 57 D N 0.120 120.521 120.400 0.002 0.000 2.103 57 D HA -0.159 4.481 4.640 0.000 0.000 0.190 57 D C 2.021 178.316 176.300 -0.008 0.000 0.997 57 D CA 1.533 55.532 54.000 -0.001 0.000 0.833 57 D CB -0.442 40.359 40.800 0.002 0.000 0.961 57 D HN 0.084 nan 8.370 nan 0.000 0.447 58 V N 0.865 120.776 119.914 -0.004 0.000 2.287 58 V HA -0.262 3.858 4.120 0.000 0.000 0.248 58 V C 2.582 178.670 176.094 -0.009 0.000 1.053 58 V CA 1.920 64.216 62.300 -0.006 0.000 1.027 58 V CB -0.516 31.308 31.823 0.002 0.000 0.646 58 V HN 0.134 nan 8.190 nan 0.000 0.447 59 R N -0.183 120.314 120.500 -0.005 0.000 2.073 59 R HA -0.125 4.216 4.340 0.000 0.000 0.234 59 R C 2.238 178.536 176.300 -0.005 0.000 1.134 59 R CA 1.875 57.973 56.100 -0.003 0.000 0.952 59 R CB -0.282 30.019 30.300 0.000 0.000 0.850 59 R HN 0.495 nan 8.270 nan 0.000 0.433 60 I N 0.359 120.927 120.570 -0.004 0.000 2.286 60 I HA -0.236 3.934 4.170 0.000 0.000 0.245 60 I C 1.839 177.943 176.117 -0.022 0.000 1.104 60 I CA 0.495 61.794 61.300 -0.002 0.000 1.397 60 I CB -0.165 37.840 38.000 0.009 0.000 1.072 60 I HN 0.162 nan 8.210 nan 0.000 0.417 61 L N 0.624 121.824 121.223 -0.040 0.000 2.042 61 L HA -0.215 4.125 4.340 0.000 0.000 0.210 61 L C 2.569 179.397 176.870 -0.069 0.000 1.076 61 L CA 1.689 56.483 54.840 -0.077 0.000 0.749 61 L CB -1.046 40.970 42.059 -0.071 0.000 0.893 61 L HN 0.150 nan 8.230 nan 0.000 0.432 62 R N -0.256 120.221 120.500 -0.039 0.000 2.159 62 R HA -0.160 4.180 4.340 0.000 0.000 0.237 62 R C 2.093 178.378 176.300 -0.025 0.000 1.131 62 R CA 1.441 57.524 56.100 -0.029 0.000 0.982 62 R CB -0.167 30.123 30.300 -0.016 0.000 0.868 62 R HN 0.545 nan 8.270 nan 0.000 0.453 63 Q N -1.858 117.931 119.800 -0.019 0.000 2.402 63 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 63 Q C 1.210 177.213 176.000 0.004 0.000 0.919 63 Q CA 1.349 57.151 55.803 -0.002 0.000 0.923 63 Q CB 0.760 29.505 28.738 0.011 0.000 1.048 63 Q HN 0.506 nan 8.270 nan 0.000 0.515 64 T N -2.587 111.945 114.554 -0.036 0.000 2.990 64 T HA 0.245 4.596 4.350 0.000 0.000 0.249 64 T C 0.732 175.290 174.700 -0.237 0.000 1.039 64 T CA -0.340 61.723 62.100 -0.062 0.000 1.036 64 T CB 0.057 68.871 68.868 -0.091 0.000 0.994 64 T HN -0.029 nan 8.240 nan 0.000 0.489 65 L N 2.393 123.486 121.223 -0.217 0.000 2.490 65 L HA 0.208 4.548 4.340 0.000 0.000 0.274 65 L C 1.305 178.107 176.870 -0.114 0.000 1.201 65 L CA 0.238 54.943 54.840 -0.225 0.000 0.869 65 L CB 0.516 42.490 42.059 -0.142 0.000 1.123 65 L HN 0.215 nan 8.230 nan 0.000 0.484 66 D N -0.441 119.905 120.400 -0.090 0.000 2.389 66 D HA -0.028 4.612 4.640 0.000 0.000 0.206 66 D C 1.122 177.409 176.300 -0.021 0.000 1.055 66 D CA 0.630 54.628 54.000 -0.003 0.000 0.856 66 D CB 0.526 41.369 40.800 0.071 0.000 0.957 66 D HN 0.733 nan 8.370 nan 0.000 0.509 67 T N -2.690 111.835 114.554 -0.049 0.000 2.579 67 T HA 0.454 4.804 4.350 0.000 0.000 0.214 67 T C 0.338 174.992 174.700 -0.077 0.000 0.899 67 T CA -0.752 61.315 62.100 -0.055 0.000 1.323 67 T CB 0.437 69.277 68.868 -0.046 0.000 2.982 67 T HN -0.172 nan 8.240 nan 0.000 0.440 68 R N 0.147 120.599 120.500 -0.081 0.000 2.670 68 R HA 0.574 4.914 4.340 0.000 0.000 0.289 68 R C -0.888 175.412 176.300 -0.001 0.000 0.965 68 R CA -0.773 55.273 56.100 -0.090 0.000 0.899 68 R CB 1.957 32.115 30.300 -0.236 0.000 1.173 68 R HN 0.618 nan 8.270 nan 0.000 0.456 69 M N 2.268 121.884 119.600 0.026 0.000 2.264 69 M HA 0.233 4.713 4.480 0.000 0.000 0.352 69 M C -0.899 175.464 176.300 0.104 0.000 1.173 69 M CA -0.489 54.833 55.300 0.036 0.000 1.075 69 M CB 1.195 33.800 32.600 0.007 0.000 1.621 69 M HN 0.488 nan 8.290 nan 0.000 0.457 70 N N 5.407 124.157 118.700 0.082 0.000 2.518 70 N HA 0.312 5.053 4.740 0.000 0.000 0.254 70 N C -1.884 173.642 175.510 0.027 0.000 0.979 70 N CA -0.380 52.727 53.050 0.095 0.000 0.930 70 N CB 1.041 39.546 38.487 0.029 0.000 1.152 70 N HN 0.831 nan 8.380 nan 0.000 0.505 71 L N 2.902 124.145 121.223 0.033 0.000 2.268 71 L HA 0.341 4.681 4.340 0.000 0.000 0.289 71 L C -0.165 176.695 176.870 -0.017 0.000 1.064 71 L CA -0.403 54.444 54.840 0.012 0.000 0.824 71 L CB 0.289 42.361 42.059 0.020 0.000 1.202 71 L HN 0.537 nan 8.230 nan 0.000 0.433 72 E N 6.791 126.958 120.200 -0.055 0.000 2.259 72 E HA 0.405 4.755 4.350 0.000 0.000 0.281 72 E C -0.468 176.050 176.600 -0.137 0.000 1.037 72 E CA -0.112 56.181 56.400 -0.177 0.000 0.854 72 E CB 1.236 30.731 29.700 -0.343 0.000 1.051 72 E HN 0.556 nan 8.360 nan 0.000 0.409 73 M N -0.072 119.449 119.600 -0.132 0.000 2.721 73 M HA 0.693 5.173 4.480 0.000 0.000 0.271 73 M C -1.323 174.969 176.300 -0.014 0.000 1.259 73 M CA -1.154 54.142 55.300 -0.006 0.000 0.835 73 M CB 1.513 34.133 32.600 0.034 0.000 1.689 73 M HN 0.315 nan 8.290 nan 0.000 0.470 74 A N 0.915 123.766 122.820 0.051 0.000 2.302 74 A HA 0.633 4.954 4.320 0.000 0.000 0.285 74 A C -0.007 177.594 177.584 0.028 0.000 1.105 74 A CA -0.729 51.333 52.037 0.041 0.000 0.816 74 A CB 0.619 19.656 19.000 0.060 0.000 1.067 74 A HN 0.731 nan 8.150 nan 0.000 0.489 75 V N 3.034 122.963 119.914 0.026 0.000 2.055 75 V HA 0.247 4.368 4.120 0.000 0.000 0.248 75 V C 0.857 176.963 176.094 0.021 0.000 1.476 75 V CA 0.658 62.971 62.300 0.023 0.000 1.417 75 V CB -1.396 30.442 31.823 0.024 0.000 1.465 75 V HN 1.038 nan 8.190 nan 0.000 0.502 76 T N -1.246 113.319 114.554 0.019 0.000 2.910 76 T HA 0.511 4.861 4.350 0.000 0.000 0.287 76 T C 0.741 175.449 174.700 0.013 0.000 1.050 76 T CA -0.547 61.562 62.100 0.016 0.000 1.011 76 T CB 2.361 71.239 68.868 0.015 0.000 1.195 76 T HN 0.195 nan 8.240 nan 0.000 0.540 77 E N 0.130 120.336 120.200 0.010 0.000 2.072 77 E HA -0.067 4.284 4.350 0.000 0.000 0.190 77 E C 1.932 178.536 176.600 0.007 0.000 0.982 77 E CA 1.580 57.984 56.400 0.008 0.000 0.803 77 E CB -0.209 29.495 29.700 0.006 0.000 0.755 77 E HN 0.822 nan 8.360 nan 0.000 0.453 78 E N -0.653 119.551 120.200 0.007 0.000 2.038 78 E HA -0.227 4.123 4.350 0.000 0.000 0.195 78 E C 1.823 178.428 176.600 0.008 0.000 1.000 78 E CA 1.507 57.911 56.400 0.005 0.000 0.803 78 E CB -0.042 29.660 29.700 0.004 0.000 0.750 78 E HN 0.191 nan 8.360 nan 0.000 0.448 79 M N 0.530 120.137 119.600 0.012 0.000 2.059 79 M HA -0.153 4.327 4.480 0.000 0.000 0.259 79 M C 2.588 178.895 176.300 0.013 0.000 1.072 79 M CA 1.300 56.610 55.300 0.016 0.000 1.117 79 M CB -1.205 31.410 32.600 0.024 0.000 1.320 79 M HN 0.243 nan 8.290 nan 0.000 0.408 80 L N -0.107 121.123 121.223 0.012 0.000 2.089 80 L HA -0.254 4.087 4.340 0.000 0.000 0.213 80 L C 2.693 179.567 176.870 0.006 0.000 1.079 80 L CA 1.406 56.252 54.840 0.010 0.000 0.758 80 L CB -0.982 41.083 42.059 0.010 0.000 0.891 80 L HN 0.320 nan 8.230 nan 0.000 0.433 81 A N 0.209 123.032 122.820 0.005 0.000 1.873 81 A HA -0.160 4.160 4.320 0.000 0.000 0.215 81 A C 2.190 179.775 177.584 0.002 0.000 1.186 81 A CA 1.511 53.550 52.037 0.003 0.000 0.616 81 A CB -0.614 18.387 19.000 0.003 0.000 0.823 81 A HN 0.342 nan 8.150 nan 0.000 0.442 82 I N -0.101 120.471 120.570 0.004 0.000 2.226 82 I HA -0.292 3.878 4.170 0.000 0.000 0.245 82 I C 2.976 179.095 176.117 0.003 0.000 1.100 82 I CA 1.020 62.322 61.300 0.004 0.000 1.374 82 I CB -0.360 37.644 38.000 0.006 0.000 1.057 82 I HN 0.364 nan 8.210 nan 0.000 0.413 83 A N 0.522 123.345 122.820 0.005 0.000 1.883 83 A HA -0.175 4.145 4.320 0.000 0.000 0.217 83 A C 2.416 179.998 177.584 -0.003 0.000 1.186 83 A CA 2.027 54.066 52.037 0.004 0.000 0.624 83 A CB -1.037 17.967 19.000 0.007 0.000 0.822 83 A HN 0.251 nan 8.150 nan 0.000 0.444 84 V N -0.145 119.767 119.914 -0.003 0.000 2.407 84 V HA -0.222 3.898 4.120 0.000 0.000 0.248 84 V C 2.533 178.622 176.094 -0.008 0.000 1.055 84 V CA 2.359 64.655 62.300 -0.008 0.000 1.049 84 V CB -0.717 31.102 31.823 -0.006 0.000 0.662 84 V HN 0.711 nan 8.190 nan 0.000 0.455 85 E N 0.600 120.796 120.200 -0.005 0.000 2.047 85 E HA -0.168 4.182 4.350 0.000 0.000 0.191 85 E C 2.229 178.825 176.600 -0.006 0.000 0.987 85 E CA 2.066 58.463 56.400 -0.005 0.000 0.799 85 E CB -0.360 29.338 29.700 -0.003 0.000 0.752 85 E HN 0.578 nan 8.360 nan 0.000 0.449 86 T N 0.163 114.714 114.554 -0.006 0.000 2.896 86 T HA -0.003 4.347 4.350 0.000 0.000 0.263 86 T C 0.236 174.930 174.700 -0.011 0.000 1.050 86 T CA 0.794 62.890 62.100 -0.006 0.000 1.140 86 T CB -0.151 68.715 68.868 -0.003 0.000 0.877 86 T HN 0.174 nan 8.240 nan 0.000 0.457 87 K N 0.929 121.319 120.400 -0.015 0.000 3.393 87 K HA -0.118 4.202 4.320 0.000 0.000 0.272 87 K C -2.878 173.703 176.600 -0.032 0.000 1.004 87 K CA -0.320 55.950 56.287 -0.028 0.000 0.764 87 K CB -1.080 31.401 32.500 -0.030 0.000 1.373 87 K HN 0.355 nan 8.250 nan 0.000 0.458 88 P HA -0.008 nan 4.420 nan 0.000 0.272 88 P C 0.582 177.856 177.300 -0.044 0.000 1.240 88 P CA -0.208 62.888 63.100 -0.007 0.000 0.791 88 P CB 0.590 32.300 31.700 0.018 0.000 0.978 89 H N 0.603 119.581 119.070 -0.153 0.000 2.321 89 H HA 0.061 4.618 4.556 0.000 0.000 0.300 89 H C 0.049 175.110 175.328 -0.444 0.000 1.087 89 H CA 1.564 57.402 56.048 -0.350 0.000 1.319 89 H CB -0.120 29.352 29.762 -0.484 0.000 1.379 89 H HN 0.279 nan 8.280 nan 0.000 0.501 90 F N -1.451 118.541 119.950 0.069 0.000 2.579 90 F HA 0.465 4.992 4.527 0.000 0.000 0.324 90 F C -0.638 175.132 175.800 -0.049 0.000 1.058 90 F CA -1.045 56.936 58.000 -0.032 0.000 0.944 90 F CB 1.738 40.683 39.000 -0.092 0.000 1.245 90 F HN -0.065 nan 8.300 nan 0.000 0.477 91 C N 1.548 120.947 119.300 0.165 0.000 2.608 91 C HA 0.561 5.021 4.460 0.000 0.000 0.325 91 C C -1.032 173.977 174.990 0.032 0.000 1.147 91 C CA -1.109 57.950 59.018 0.067 0.000 1.359 91 C CB 0.782 28.551 27.740 0.049 0.000 1.912 91 C HN 0.926 nan 8.230 nan 0.000 0.466 92 C N 7.050 126.343 119.300 -0.012 0.000 2.316 92 C HA 0.630 5.090 4.460 0.000 0.000 0.324 92 C C -0.416 174.551 174.990 -0.038 0.000 1.226 92 C CA -0.573 58.431 59.018 -0.024 0.000 1.450 92 C CB -1.011 26.689 27.740 -0.067 0.000 2.123 92 C HN 0.842 nan 8.230 nan 0.000 0.454 93 L N 7.305 128.535 121.223 0.011 0.000 2.319 93 L HA 0.630 4.971 4.340 0.000 0.000 0.280 93 L C 0.361 177.244 176.870 0.021 0.000 1.099 93 L CA -0.032 54.812 54.840 0.007 0.000 0.828 93 L CB 0.755 42.834 42.059 0.034 0.000 1.150 93 L HN 0.649 nan 8.230 nan 0.000 0.442 94 V N 1.575 121.467 119.914 -0.036 0.000 3.130 94 V HA 0.705 4.826 4.120 0.000 0.000 0.310 94 V C -2.736 173.365 176.094 0.011 0.000 1.158 94 V CA -2.398 59.887 62.300 -0.025 0.000 1.029 94 V CB 1.900 33.567 31.823 -0.260 0.000 1.057 94 V HN 0.451 nan 8.190 nan 0.000 0.436 95 P HA 0.256 nan 4.420 nan 0.000 0.274 95 P C -0.257 177.080 177.300 0.063 0.000 1.256 95 P CA -0.240 62.897 63.100 0.062 0.000 0.795 95 P CB 0.390 32.139 31.700 0.081 0.000 1.038 96 E N 1.107 121.344 120.200 0.062 0.000 2.458 96 E HA -0.075 4.275 4.350 0.000 0.000 0.264 96 E C 0.428 177.076 176.600 0.080 0.000 1.097 96 E CA 0.118 56.558 56.400 0.067 0.000 0.973 96 E CB 0.455 30.179 29.700 0.041 0.000 0.963 96 E HN 0.178 nan 8.360 nan 0.000 0.451 97 K N 1.543 121.986 120.400 0.071 0.000 2.918 97 K HA 0.124 4.444 4.320 0.000 0.000 0.318 97 K C 1.078 177.694 176.600 0.027 0.000 0.995 97 K CA 0.151 56.473 56.287 0.059 0.000 1.187 97 K CB 0.152 32.635 32.500 -0.029 0.000 1.413 97 K HN 0.739 nan 8.250 nan 0.000 0.556 98 R N -0.725 119.782 120.500 0.012 0.000 1.227 98 R HA -0.361 3.979 4.340 0.000 0.000 0.022 98 R C 0.266 176.585 176.300 0.031 0.000 0.961 98 R CA 2.775 58.881 56.100 0.011 0.000 1.953 98 R CB -1.185 29.112 30.300 -0.005 0.000 0.169 98 R HN 0.683 nan 8.270 nan 0.000 0.722 99 Q N -0.012 119.808 119.800 0.033 0.000 1.950 99 Q HA 0.451 4.791 4.340 0.000 0.000 0.207 99 Q C -0.742 175.284 176.000 0.044 0.000 0.813 99 Q CA 0.274 56.101 55.803 0.040 0.000 0.989 99 Q CB 0.864 29.620 28.738 0.030 0.000 1.241 99 Q HN 0.503 nan 8.270 nan 0.000 0.418 100 E N -1.361 118.867 120.200 0.048 0.000 9.237 100 E HA -0.191 4.160 4.350 0.000 0.000 0.412 100 E C -0.155 176.469 176.600 0.039 0.000 1.429 100 E CA 1.152 57.583 56.400 0.051 0.000 2.483 100 E CB -0.913 28.824 29.700 0.062 0.000 1.050 100 E HN 0.073 nan 8.360 nan 0.000 0.408 101 V N -1.392 118.546 119.914 0.040 0.000 3.161 101 V HA 0.099 4.220 4.120 0.000 0.000 0.228 101 V C 0.455 176.570 176.094 0.034 0.000 1.415 101 V CA 1.027 63.346 62.300 0.032 0.000 1.285 101 V CB 1.153 32.993 31.823 0.029 0.000 1.100 101 V HN 0.617 nan 8.190 nan 0.000 0.478 102 T N 2.630 117.208 114.554 0.041 0.000 2.737 102 T HA 0.236 4.586 4.350 0.000 0.000 0.296 102 T C 0.298 175.025 174.700 0.045 0.000 0.922 102 T CA 0.196 62.321 62.100 0.042 0.000 1.079 102 T CB 0.519 69.415 68.868 0.048 0.000 0.892 102 T HN 0.452 nan 8.240 nan 0.000 0.514 103 T N 5.637 120.213 114.554 0.037 0.000 2.781 103 T HA -0.035 4.315 4.350 0.000 0.000 0.270 103 T C 0.591 175.318 174.700 0.045 0.000 1.022 103 T CA 0.305 62.426 62.100 0.035 0.000 1.144 103 T CB -0.053 68.831 68.868 0.026 0.000 1.039 103 T HN 0.709 nan 8.240 nan 0.000 0.494 104 E N 0.729 120.958 120.200 0.049 0.000 8.995 104 E HA -0.161 4.189 4.350 0.000 0.000 0.298 104 E C 1.266 177.929 176.600 0.104 0.000 1.447 104 E CA 1.054 57.493 56.400 0.064 0.000 2.523 104 E CB -1.291 28.440 29.700 0.052 0.000 1.154 104 E HN 0.793 nan 8.360 nan 0.000 0.427 105 G N 0.035 108.935 108.800 0.168 0.000 2.430 105 G HA2 0.192 4.153 3.960 0.000 0.000 0.216 105 G HA3 0.192 4.153 3.960 0.000 0.000 0.216 105 G C 0.733 175.750 174.900 0.196 0.000 1.146 105 G CA 1.005 46.261 45.100 0.260 0.000 0.793 105 G HN 0.541 nan 8.290 nan 0.000 0.537 106 G N -0.563 108.331 108.800 0.157 0.000 2.562 106 G HA2 0.449 4.410 3.960 0.000 0.000 0.275 106 G HA3 0.449 4.410 3.960 0.000 0.000 0.275 106 G C -0.510 174.434 174.900 0.073 0.000 1.196 106 G CA -0.623 44.487 45.100 0.017 0.000 0.908 106 G HN 0.136 nan 8.290 nan 0.000 0.524 107 L N 0.682 121.950 121.223 0.075 0.000 2.371 107 L HA 0.253 4.593 4.340 0.000 0.000 0.272 107 L C -0.458 176.437 176.870 0.042 0.000 1.124 107 L CA -0.191 54.695 54.840 0.077 0.000 0.816 107 L CB 1.443 43.559 42.059 0.095 0.000 1.129 107 L HN 0.442 nan 8.230 nan 0.000 0.448 108 D N 3.661 124.085 120.400 0.040 0.000 2.522 108 D HA 0.132 4.772 4.640 0.000 0.000 0.218 108 D C 0.991 177.308 176.300 0.028 0.000 1.149 108 D CA -0.219 53.799 54.000 0.029 0.000 0.981 108 D CB 0.571 41.387 40.800 0.028 0.000 1.041 108 D HN 0.349 nan 8.370 nan 0.000 0.518 109 V N 3.144 123.074 119.914 0.026 0.000 2.346 109 V HA -0.124 3.996 4.120 0.000 0.000 0.244 109 V C 2.540 178.648 176.094 0.022 0.000 1.037 109 V CA 1.626 63.942 62.300 0.026 0.000 1.029 109 V CB -0.762 31.077 31.823 0.026 0.000 0.663 109 V HN 0.580 nan 8.190 nan 0.000 0.454 110 A N 0.667 123.501 122.820 0.022 0.000 2.024 110 A HA -0.104 4.217 4.320 0.000 0.000 0.220 110 A C 2.246 179.841 177.584 0.018 0.000 1.164 110 A CA 1.963 54.013 52.037 0.021 0.000 0.643 110 A CB -0.908 18.105 19.000 0.022 0.000 0.806 110 A HN 0.570 nan 8.150 nan 0.000 0.451 111 G N -1.861 106.950 108.800 0.018 0.000 2.744 111 G HA2 0.165 4.125 3.960 0.000 0.000 0.211 111 G HA3 0.165 4.125 3.960 0.000 0.000 0.211 111 G C 0.963 175.873 174.900 0.017 0.000 1.146 111 G CA 0.379 45.489 45.100 0.017 0.000 0.787 111 G HN 0.592 nan 8.290 nan 0.000 0.534 112 Q N -0.397 119.414 119.800 0.018 0.000 2.215 112 Q HA 0.307 4.647 4.340 0.000 0.000 0.337 112 Q C 1.402 177.412 176.000 0.018 0.000 0.887 112 Q CA -0.509 55.305 55.803 0.018 0.000 1.134 112 Q CB 0.925 29.675 28.738 0.020 0.000 1.303 112 Q HN 0.297 nan 8.270 nan 0.000 0.421 113 R N 1.083 121.592 120.500 0.016 0.000 2.140 113 R HA -0.241 4.099 4.340 0.000 0.000 0.250 113 R C 1.331 177.639 176.300 0.014 0.000 1.150 113 R CA 2.121 58.231 56.100 0.015 0.000 0.966 113 R CB 0.181 30.489 30.300 0.014 0.000 0.869 113 R HN 0.343 nan 8.270 nan 0.000 0.445 114 D N -0.271 120.136 120.400 0.013 0.000 2.097 114 D HA -0.165 4.475 4.640 0.000 0.000 0.197 114 D C 1.715 178.023 176.300 0.012 0.000 0.984 114 D CA 1.110 55.117 54.000 0.011 0.000 0.826 114 D CB -0.024 40.782 40.800 0.010 0.000 0.973 114 D HN 0.277 nan 8.370 nan 0.000 0.460 115 K N 0.190 120.599 120.400 0.014 0.000 2.009 115 K HA -0.153 4.167 4.320 0.000 0.000 0.210 115 K C 2.096 178.706 176.600 0.017 0.000 1.049 115 K CA 1.121 57.417 56.287 0.015 0.000 0.929 115 K CB 0.028 32.537 32.500 0.016 0.000 0.714 115 K HN -0.033 nan 8.250 nan 0.000 0.440 116 M N 0.760 120.371 119.600 0.019 0.000 2.117 116 M HA -0.122 4.358 4.480 0.000 0.000 0.262 116 M C 2.237 178.549 176.300 0.020 0.000 1.065 116 M CA 1.460 56.774 55.300 0.023 0.000 1.114 116 M CB -1.239 31.376 32.600 0.026 0.000 1.361 116 M HN 0.236 nan 8.290 nan 0.000 0.408 117 R N 0.705 121.215 120.500 0.017 0.000 2.096 117 R HA -0.190 4.150 4.340 0.000 0.000 0.240 117 R C 1.483 177.791 176.300 0.013 0.000 1.139 117 R CA 1.965 58.074 56.100 0.014 0.000 0.952 117 R CB -0.116 30.191 30.300 0.011 0.000 0.854 117 R HN 0.383 nan 8.270 nan 0.000 0.436 118 D N -0.281 120.126 120.400 0.012 0.000 2.224 118 D HA -0.071 4.570 4.640 0.000 0.000 0.205 118 D C 1.643 177.950 176.300 0.012 0.000 0.965 118 D CA 1.133 55.140 54.000 0.011 0.000 0.852 118 D CB -0.070 40.736 40.800 0.009 0.000 0.947 118 D HN 0.382 nan 8.370 nan 0.000 0.494 119 A N 0.632 123.461 122.820 0.016 0.000 1.872 119 A HA -0.132 4.188 4.320 0.000 0.000 0.214 119 A C 2.487 180.083 177.584 0.020 0.000 1.187 119 A CA 0.895 52.943 52.037 0.017 0.000 0.614 119 A CB -0.888 18.125 19.000 0.021 0.000 0.826 119 A HN 0.306 nan 8.150 nan 0.000 0.442 120 C N -0.679 118.635 119.300 0.024 0.000 2.425 120 C HA -0.054 4.407 4.460 0.000 0.000 0.277 120 C C 2.691 177.694 174.990 0.022 0.000 1.280 120 C CA 1.411 60.446 59.018 0.029 0.000 1.744 120 C CB -0.947 26.812 27.740 0.032 0.000 1.989 120 C HN 0.707 nan 8.230 nan 0.000 0.491 121 K N 0.466 120.875 120.400 0.015 0.000 2.062 121 K HA -0.068 4.252 4.320 0.000 0.000 0.205 121 K C 2.310 178.914 176.600 0.007 0.000 1.051 121 K CA 1.013 57.306 56.287 0.010 0.000 0.941 121 K CB -0.151 32.353 32.500 0.007 0.000 0.719 121 K HN 0.415 nan 8.250 nan 0.000 0.440 122 R N 0.410 120.914 120.500 0.007 0.000 2.096 122 R HA -0.087 4.253 4.340 0.000 0.000 0.235 122 R C 2.335 178.636 176.300 0.002 0.000 1.127 122 R CA 1.322 57.424 56.100 0.004 0.000 0.968 122 R CB -0.221 30.083 30.300 0.005 0.000 0.861 122 R HN 0.224 nan 8.270 nan 0.000 0.440 123 L N -0.415 120.813 121.223 0.007 0.000 2.068 123 L HA -0.037 4.304 4.340 0.000 0.000 0.204 123 L C 2.625 179.495 176.870 -0.001 0.000 1.076 123 L CA 0.968 55.811 54.840 0.005 0.000 0.753 123 L CB -0.530 41.539 42.059 0.017 0.000 0.910 123 L HN 0.207 nan 8.230 nan 0.000 0.439 124 A N -0.215 122.609 122.820 0.007 0.000 2.019 124 A HA -0.215 4.105 4.320 0.000 0.000 0.219 124 A C 1.774 179.352 177.584 -0.011 0.000 1.164 124 A CA 1.818 53.856 52.037 0.002 0.000 0.644 124 A CB -0.442 18.565 19.000 0.012 0.000 0.805 124 A HN 0.378 nan 8.150 nan 0.000 0.449 125 D N -0.228 120.167 120.400 -0.009 0.000 2.347 125 D HA 0.114 4.754 4.640 0.000 0.000 0.215 125 D C 1.633 177.922 176.300 -0.019 0.000 0.976 125 D CA 1.050 55.043 54.000 -0.012 0.000 0.884 125 D CB -0.056 40.739 40.800 -0.008 0.000 0.915 125 D HN 0.463 nan 8.370 nan 0.000 0.526 126 A N -0.116 122.691 122.820 -0.022 0.000 2.275 126 A HA 0.449 4.769 4.320 0.000 0.000 0.212 126 A C 1.633 179.189 177.584 -0.047 0.000 1.201 126 A CA 0.674 52.694 52.037 -0.028 0.000 0.843 126 A CB -0.072 18.914 19.000 -0.023 0.000 0.873 126 A HN 0.173 nan 8.150 nan 0.000 0.492 127 G N -0.878 107.890 108.800 -0.054 0.000 2.147 127 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 127 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 127 G C -0.193 174.625 174.900 -0.136 0.000 1.005 127 G CA 0.395 45.442 45.100 -0.087 0.000 0.713 127 G HN 0.392 nan 8.290 nan 0.000 0.515 128 I N 0.378 120.890 120.570 -0.098 0.000 2.404 128 I HA 0.393 4.564 4.170 0.000 0.000 0.293 128 I C 0.449 176.540 176.117 -0.044 0.000 0.992 128 I CA -0.591 60.643 61.300 -0.109 0.000 1.149 128 I CB 1.797 39.765 38.000 -0.054 0.000 1.315 128 I HN 0.159 nan 8.210 nan 0.000 0.446 129 Q N 4.322 124.100 119.800 -0.036 0.000 2.279 129 Q HA 0.508 4.848 4.340 0.000 0.000 0.256 129 Q C -0.901 175.243 176.000 0.239 0.000 0.937 129 Q CA -0.501 55.404 55.803 0.171 0.000 0.933 129 Q CB 1.716 30.662 28.738 0.346 0.000 1.189 129 Q HN 0.425 nan 8.270 nan 0.000 0.417 130 V N 1.851 121.894 119.914 0.215 0.000 2.532 130 V HA 0.462 4.582 4.120 0.000 0.000 0.295 130 V C -0.144 176.073 176.094 0.205 0.000 1.041 130 V CA -0.475 61.923 62.300 0.164 0.000 0.926 130 V CB 1.772 33.660 31.823 0.108 0.000 0.992 130 V HN 0.728 nan 8.190 nan 0.000 0.457 131 S N 4.352 120.127 115.700 0.125 0.000 2.521 131 S HA 0.748 5.218 4.470 0.000 0.000 0.295 131 S C -1.108 173.556 174.600 0.107 0.000 1.098 131 S CA -0.652 57.630 58.200 0.136 0.000 0.999 131 S CB 0.991 64.203 63.200 0.019 0.000 1.034 131 S HN 0.558 nan 8.310 nan 0.000 0.483 132 L N 4.499 125.792 121.223 0.117 0.000 2.287 132 L HA 0.527 4.868 4.340 0.000 0.000 0.287 132 L C -0.636 176.312 176.870 0.131 0.000 1.022 132 L CA -0.726 54.177 54.840 0.105 0.000 0.814 132 L CB 1.202 43.304 42.059 0.072 0.000 1.217 132 L HN 0.698 nan 8.230 nan 0.000 0.420 133 F N 6.371 126.316 119.950 -0.009 0.000 2.438 133 F HA 0.521 5.049 4.527 0.000 0.000 0.360 133 F C 0.121 175.916 175.800 -0.007 0.000 1.118 133 F CA -0.466 57.523 58.000 -0.018 0.000 1.164 133 F CB 0.291 39.256 39.000 -0.059 0.000 1.131 133 F HN 0.336 nan 8.300 nan 0.000 0.527 134 I N 1.900 122.232 120.570 -0.397 0.000 3.174 134 I HA 0.540 4.710 4.170 0.000 0.000 0.313 134 I C -1.058 174.866 176.117 -0.322 0.000 1.155 134 I CA -1.220 59.909 61.300 -0.285 0.000 0.977 134 I CB 1.869 39.810 38.000 -0.098 0.000 1.248 134 I HN 0.217 nan 8.210 nan 0.000 0.453 135 D N 1.864 122.169 120.400 -0.158 0.000 2.354 135 D HA 0.302 4.942 4.640 0.000 0.000 0.247 135 D C 0.043 176.303 176.300 -0.067 0.000 1.138 135 D CA -0.235 53.708 54.000 -0.095 0.000 0.958 135 D CB 1.521 42.295 40.800 -0.044 0.000 1.144 135 D HN 0.745 nan 8.370 nan 0.000 0.458 136 A N 1.264 124.053 122.820 -0.052 0.000 2.899 136 A HA 0.157 4.477 4.320 0.000 0.000 0.287 136 A C -0.213 177.362 177.584 -0.016 0.000 1.715 136 A CA 0.059 52.081 52.037 -0.026 0.000 1.393 136 A CB -0.667 18.316 19.000 -0.027 0.000 1.070 136 A HN 0.417 nan 8.150 nan 0.000 0.587 137 D N 0.900 121.300 120.400 0.001 0.000 2.863 137 D HA 0.303 4.943 4.640 0.000 0.000 0.245 137 D C 0.933 177.255 176.300 0.036 0.000 1.211 137 D CA -0.475 53.525 54.000 0.000 0.000 0.888 137 D CB 1.095 41.892 40.800 -0.005 0.000 1.483 137 D HN 0.236 nan 8.370 nan 0.000 0.533 138 E N 2.146 122.334 120.200 -0.021 0.000 2.065 138 E HA -0.250 4.100 4.350 0.000 0.000 0.201 138 E C 1.253 177.924 176.600 0.118 0.000 1.016 138 E CA 1.064 57.438 56.400 -0.044 0.000 0.818 138 E CB 0.074 29.588 29.700 -0.311 0.000 0.749 138 E HN 0.719 nan 8.360 nan 0.000 0.453 139 E N 0.461 120.688 120.200 0.045 0.000 2.072 139 E HA -0.183 4.168 4.350 0.000 0.000 0.191 139 E C 2.016 178.659 176.600 0.072 0.000 0.985 139 E CA 0.771 57.208 56.400 0.061 0.000 0.801 139 E CB 0.161 29.875 29.700 0.023 0.000 0.750 139 E HN 0.201 nan 8.360 nan 0.000 0.452 140 Q N 0.204 120.037 119.800 0.054 0.000 2.170 140 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 140 Q C 2.369 178.401 176.000 0.053 0.000 0.976 140 Q CA 0.989 56.817 55.803 0.041 0.000 0.858 140 Q CB -0.159 28.590 28.738 0.019 0.000 0.907 140 Q HN 0.454 nan 8.270 nan 0.000 0.433 141 I N 0.589 121.217 120.570 0.095 0.000 2.193 141 I HA -0.274 3.897 4.170 0.000 0.000 0.240 141 I C 2.207 178.354 176.117 0.049 0.000 1.084 141 I CA 1.088 62.439 61.300 0.084 0.000 1.365 141 I CB -0.212 37.893 38.000 0.176 0.000 1.064 141 I HN 0.106 nan 8.210 nan 0.000 0.410 142 K N 1.107 121.582 120.400 0.125 0.000 2.074 142 K HA -0.213 4.108 4.320 0.000 0.000 0.209 142 K C 2.195 178.812 176.600 0.028 0.000 1.048 142 K CA 1.739 58.068 56.287 0.071 0.000 0.926 142 K CB -0.399 32.191 32.500 0.151 0.000 0.713 142 K HN 0.351 nan 8.250 nan 0.000 0.444 143 A N 1.302 124.145 122.820 0.038 0.000 1.969 143 A HA -0.073 4.247 4.320 0.000 0.000 0.218 143 A C 2.353 179.945 177.584 0.013 0.000 1.169 143 A CA 1.700 53.752 52.037 0.024 0.000 0.635 143 A CB -0.627 18.390 19.000 0.027 0.000 0.810 143 A HN 0.340 nan 8.150 nan 0.000 0.445 144 A N -0.251 122.575 122.820 0.010 0.000 1.930 144 A HA 0.241 4.561 4.320 0.000 0.000 0.217 144 A C 2.429 180.007 177.584 -0.011 0.000 1.175 144 A CA 1.769 53.810 52.037 0.006 0.000 0.627 144 A CB -0.795 18.209 19.000 0.007 0.000 0.815 144 A HN 0.963 nan 8.150 nan 0.000 0.443 145 A N -0.108 122.692 122.820 -0.033 0.000 1.929 145 A HA -0.094 4.227 4.320 0.000 0.000 0.216 145 A C 1.873 179.438 177.584 -0.032 0.000 1.176 145 A CA 1.484 53.489 52.037 -0.052 0.000 0.628 145 A CB -0.407 18.538 19.000 -0.092 0.000 0.816 145 A HN 0.620 nan 8.150 nan 0.000 0.444 146 E N 0.041 120.230 120.200 -0.017 0.000 2.031 146 E HA -0.148 4.202 4.350 0.000 0.000 0.193 146 E C 1.890 178.488 176.600 -0.003 0.000 0.994 146 E CA 1.719 58.114 56.400 -0.008 0.000 0.800 146 E CB -0.445 29.256 29.700 0.001 0.000 0.752 146 E HN 0.579 nan 8.360 nan 0.000 0.447 147 V N -1.714 118.202 119.914 0.003 0.000 3.186 147 V HA 0.055 4.175 4.120 0.000 0.000 0.270 147 V C 1.539 177.637 176.094 0.008 0.000 1.149 147 V CA 1.125 63.430 62.300 0.008 0.000 1.160 147 V CB -1.089 30.743 31.823 0.015 0.000 0.758 147 V HN 0.453 nan 8.190 nan 0.000 0.516 148 G N -0.562 108.238 108.800 0.001 0.000 2.176 148 G HA2 -0.116 3.844 3.960 0.000 0.000 0.253 148 G HA3 -0.116 3.844 3.960 0.000 0.000 0.253 148 G C 0.408 175.314 174.900 0.010 0.000 0.979 148 G CA 0.123 45.223 45.100 -0.000 0.000 0.641 148 G HN 1.768 nan 8.290 nan 0.000 0.530 149 A N 1.188 124.021 122.820 0.022 0.000 2.524 149 A HA 0.573 4.894 4.320 0.000 0.000 0.250 149 A C 0.141 177.748 177.584 0.038 0.000 1.078 149 A CA 0.092 52.159 52.037 0.051 0.000 0.761 149 A CB 0.495 19.533 19.000 0.063 0.000 1.012 149 A HN 0.229 nan 8.150 nan 0.000 0.500 150 P HA -0.000 nan 4.420 nan 0.000 0.220 150 P C 0.042 177.269 177.300 -0.122 0.000 1.152 150 P CA 0.961 64.044 63.100 -0.028 0.000 0.812 150 P CB 0.170 31.887 31.700 0.028 0.000 0.792 151 F N 0.925 120.878 119.950 0.006 0.000 2.523 151 F HA 0.492 5.019 4.527 0.000 0.000 0.329 151 F C 0.774 176.570 175.800 -0.007 0.000 1.061 151 F CA -1.093 56.902 58.000 -0.008 0.000 0.967 151 F CB 1.733 40.726 39.000 -0.011 0.000 1.218 151 F HN -0.227 nan 8.300 nan 0.000 0.480 152 I N -0.298 120.409 120.570 0.229 0.000 2.913 152 I HA 0.557 4.727 4.170 0.000 0.000 0.302 152 I C -1.769 174.426 176.117 0.130 0.000 1.246 152 I CA -0.694 60.681 61.300 0.126 0.000 1.010 152 I CB 2.040 40.069 38.000 0.048 0.000 1.259 152 I HN 0.712 nan 8.210 nan 0.000 0.434 153 E N 5.400 125.659 120.200 0.099 0.000 2.216 153 E HA 0.460 4.810 4.350 0.000 0.000 0.260 153 E C -1.319 175.269 176.600 -0.019 0.000 0.880 153 E CA -0.757 55.709 56.400 0.110 0.000 0.765 153 E CB 1.713 31.553 29.700 0.234 0.000 1.174 153 E HN 0.553 nan 8.360 nan 0.000 0.417 154 I N 3.948 124.503 120.570 -0.025 0.000 2.496 154 I HA 0.024 4.194 4.170 0.000 0.000 0.285 154 I C 0.575 176.636 176.117 -0.094 0.000 1.080 154 I CA 0.038 61.279 61.300 -0.098 0.000 1.404 154 I CB 0.529 38.507 38.000 -0.036 0.000 1.403 154 I HN 0.724 nan 8.210 nan 0.000 0.539 155 H N 5.494 124.317 119.070 -0.412 0.000 3.160 155 H HA 0.054 4.610 4.556 0.000 0.000 0.257 155 H C 0.845 176.147 175.328 -0.043 0.000 1.140 155 H CA -0.250 55.603 56.048 -0.325 0.000 1.492 155 H CB 0.607 30.074 29.762 -0.492 0.000 1.529 155 H HN 0.717 nan 8.280 nan 0.000 0.490 156 T N 0.572 115.302 114.554 0.294 0.000 3.169 156 T HA 0.043 4.393 4.350 0.000 0.000 0.250 156 T C 2.089 176.918 174.700 0.215 0.000 1.111 156 T CA 0.150 62.371 62.100 0.202 0.000 1.010 156 T CB 0.261 69.253 68.868 0.206 0.000 0.984 156 T HN 0.651 nan 8.240 nan 0.000 0.537 157 G N 1.097 109.966 108.800 0.116 0.000 2.476 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 157 G C 1.708 176.557 174.900 -0.084 0.000 1.164 157 G CA 1.058 46.152 45.100 -0.010 0.000 0.768 157 G HN 0.629 nan 8.290 nan 0.000 0.560 158 C N -0.745 118.431 119.300 -0.206 0.000 2.429 158 C HA -0.043 4.418 4.460 0.000 0.000 0.277 158 C C 2.436 177.434 174.990 0.013 0.000 1.262 158 C CA 0.733 59.692 59.018 -0.097 0.000 1.733 158 C CB -1.197 26.476 27.740 -0.111 0.000 2.010 158 C HN 0.594 nan 8.230 nan 0.000 0.483 159 Y N 2.279 122.547 120.300 -0.053 0.000 2.181 159 Y HA -0.096 4.455 4.550 0.000 0.000 0.288 159 Y C 2.418 178.326 175.900 0.014 0.000 1.146 159 Y CA 1.625 59.718 58.100 -0.011 0.000 1.164 159 Y CB -0.492 37.969 38.460 0.002 0.000 0.982 159 Y HN 0.197 nan 8.280 nan 0.000 0.515 160 A N 0.021 122.852 122.820 0.018 0.000 1.969 160 A HA -0.139 4.181 4.320 0.000 0.000 0.218 160 A C 1.713 179.255 177.584 -0.070 0.000 1.169 160 A CA 1.792 53.797 52.037 -0.053 0.000 0.635 160 A CB -0.583 18.499 19.000 0.137 0.000 0.810 160 A HN 0.581 nan 8.150 nan 0.000 0.445 161 D N 0.242 120.621 120.400 -0.035 0.000 2.347 161 D HA 0.212 4.852 4.640 0.000 0.000 0.213 161 D C 1.010 177.278 176.300 -0.054 0.000 0.985 161 D CA 0.776 54.760 54.000 -0.027 0.000 0.879 161 D CB -0.414 40.381 40.800 -0.009 0.000 0.919 161 D HN 0.408 nan 8.370 nan 0.000 0.526 162 A N 1.315 124.081 122.820 -0.089 0.000 2.600 162 A HA -0.154 4.166 4.320 0.000 0.000 0.244 162 A C 1.236 178.778 177.584 -0.070 0.000 1.016 162 A CA 0.462 52.449 52.037 -0.083 0.000 0.778 162 A CB 0.164 19.091 19.000 -0.121 0.000 0.920 162 A HN 0.074 nan 8.150 nan 0.000 0.513 163 K N 0.695 121.068 120.400 -0.045 0.000 2.305 163 K HA 0.025 4.345 4.320 0.000 0.000 0.199 163 K C 0.711 177.290 176.600 -0.035 0.000 1.047 163 K CA 1.325 57.590 56.287 -0.035 0.000 0.976 163 K CB 0.060 32.546 32.500 -0.023 0.000 0.765 163 K HN 0.925 nan 8.250 nan 0.000 0.474 164 T N -2.510 112.023 114.554 -0.036 0.000 2.906 164 T HA 0.209 4.559 4.350 0.000 0.000 0.295 164 T C 0.130 174.811 174.700 -0.032 0.000 1.075 164 T CA -0.942 61.140 62.100 -0.029 0.000 1.005 164 T CB 1.826 70.683 68.868 -0.019 0.000 1.136 164 T HN -0.250 nan 8.240 nan 0.000 0.498 165 D N 1.071 121.457 120.400 -0.024 0.000 2.104 165 D HA -0.065 4.575 4.640 0.000 0.000 0.194 165 D C 2.383 178.680 176.300 -0.006 0.000 0.994 165 D CA 1.962 55.952 54.000 -0.017 0.000 0.830 165 D CB -0.783 40.013 40.800 -0.007 0.000 0.959 165 D HN 0.764 nan 8.370 nan 0.000 0.452 166 A N 0.879 123.696 122.820 -0.004 0.000 1.883 166 A HA -0.268 4.052 4.320 0.000 0.000 0.217 166 A C 2.146 179.732 177.584 0.004 0.000 1.186 166 A CA 2.037 54.076 52.037 0.002 0.000 0.624 166 A CB -0.729 18.271 19.000 -0.001 0.000 0.822 166 A HN 0.295 nan 8.150 nan 0.000 0.444 167 E N -0.765 119.432 120.200 -0.006 0.000 2.077 167 E HA -0.286 4.064 4.350 0.000 0.000 0.193 167 E C 2.270 178.871 176.600 0.001 0.000 0.989 167 E CA 1.438 57.835 56.400 -0.006 0.000 0.800 167 E CB -0.173 29.516 29.700 -0.018 0.000 0.746 167 E HN 0.778 nan 8.360 nan 0.000 0.452 168 Q N -0.050 119.739 119.800 -0.018 0.000 2.050 168 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 168 Q C 2.042 178.094 176.000 0.087 0.000 0.980 168 Q CA 1.618 57.406 55.803 -0.025 0.000 0.840 168 Q CB -0.201 28.471 28.738 -0.109 0.000 0.898 168 Q HN 0.316 nan 8.270 nan 0.000 0.424 169 A N 0.462 123.322 122.820 0.066 0.000 1.972 169 A HA -0.242 4.079 4.320 0.000 0.000 0.219 169 A C 1.948 179.576 177.584 0.072 0.000 1.169 169 A CA 1.582 53.669 52.037 0.083 0.000 0.635 169 A CB -0.590 18.440 19.000 0.050 0.000 0.810 169 A HN 0.592 nan 8.150 nan 0.000 0.446 170 Q N -0.632 119.199 119.800 0.052 0.000 2.046 170 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 170 Q C 1.815 177.845 176.000 0.050 0.000 0.975 170 Q CA 1.457 57.282 55.803 0.037 0.000 0.836 170 Q CB -0.066 28.684 28.738 0.020 0.000 0.896 170 Q HN 0.651 nan 8.270 nan 0.000 0.428 171 E N 0.588 120.837 120.200 0.081 0.000 2.150 171 E HA -0.174 4.176 4.350 0.000 0.000 0.193 171 E C 2.025 178.697 176.600 0.121 0.000 0.985 171 E CA 0.485 56.948 56.400 0.105 0.000 0.814 171 E CB -0.229 29.562 29.700 0.153 0.000 0.752 171 E HN 0.379 nan 8.360 nan 0.000 0.466 172 L N 0.879 122.210 121.223 0.179 0.000 2.046 172 L HA -0.097 4.243 4.340 0.000 0.000 0.208 172 L C 2.197 179.069 176.870 0.003 0.000 1.077 172 L CA 1.792 56.673 54.840 0.068 0.000 0.747 172 L CB -0.762 41.388 42.059 0.153 0.000 0.896 172 L HN 0.011 nan 8.230 nan 0.000 0.432 173 A N 0.049 122.885 122.820 0.027 0.000 1.969 173 A HA -0.240 4.080 4.320 0.000 0.000 0.218 173 A C 2.432 180.014 177.584 -0.003 0.000 1.169 173 A CA 1.515 53.557 52.037 0.008 0.000 0.635 173 A CB -0.605 18.402 19.000 0.013 0.000 0.810 173 A HN 0.516 nan 8.150 nan 0.000 0.445 174 R N -0.347 120.153 120.500 -0.000 0.000 2.092 174 R HA -0.084 4.256 4.340 0.000 0.000 0.231 174 R C 1.696 177.987 176.300 -0.015 0.000 1.119 174 R CA 1.477 57.571 56.100 -0.010 0.000 0.970 174 R CB -0.237 30.059 30.300 -0.007 0.000 0.864 174 R HN 0.427 nan 8.270 nan 0.000 0.440 175 I N 1.087 121.640 120.570 -0.027 0.000 2.202 175 I HA -0.150 4.020 4.170 0.000 0.000 0.242 175 I C 2.572 178.670 176.117 -0.032 0.000 1.091 175 I CA 1.388 62.661 61.300 -0.045 0.000 1.368 175 I CB -1.569 36.367 38.000 -0.106 0.000 1.058 175 I HN 0.238 nan 8.210 nan 0.000 0.410 176 A N 1.063 123.862 122.820 -0.034 0.000 1.883 176 A HA -0.271 4.049 4.320 0.000 0.000 0.217 176 A C 2.476 180.064 177.584 0.007 0.000 1.186 176 A CA 2.191 54.217 52.037 -0.018 0.000 0.624 176 A CB -0.664 18.326 19.000 -0.018 0.000 0.822 176 A HN 0.422 nan 8.150 nan 0.000 0.444 177 K N -0.314 120.091 120.400 0.008 0.000 2.026 177 K HA -0.101 4.219 4.320 0.000 0.000 0.208 177 K C 2.137 178.775 176.600 0.063 0.000 1.048 177 K CA 1.411 57.711 56.287 0.022 0.000 0.929 177 K CB -0.390 32.106 32.500 -0.007 0.000 0.713 177 K HN 0.337 nan 8.250 nan 0.000 0.439 178 A N 1.058 123.910 122.820 0.053 0.000 1.908 178 A HA -0.118 4.203 4.320 0.000 0.000 0.218 178 A C 2.362 180.021 177.584 0.125 0.000 1.181 178 A CA 1.957 54.060 52.037 0.110 0.000 0.627 178 A CB -0.903 18.131 19.000 0.057 0.000 0.818 178 A HN 0.527 nan 8.150 nan 0.000 0.445 179 A N -0.952 121.903 122.820 0.058 0.000 1.902 179 A HA -0.089 4.231 4.320 0.000 0.000 0.217 179 A C 2.308 179.912 177.584 0.033 0.000 1.181 179 A CA 2.313 54.368 52.037 0.031 0.000 0.623 179 A CB -1.305 17.700 19.000 0.008 0.000 0.818 179 A HN 0.444 nan 8.150 nan 0.000 0.443 180 T N -0.758 113.829 114.554 0.054 0.000 2.788 180 T HA -0.128 4.223 4.350 0.000 0.000 0.268 180 T C 1.605 176.353 174.700 0.080 0.000 1.044 180 T CA 1.539 63.670 62.100 0.052 0.000 1.139 180 T CB -0.373 68.530 68.868 0.058 0.000 0.867 180 T HN 0.491 nan 8.240 nan 0.000 0.454 181 F N 2.239 122.175 119.950 -0.024 0.000 2.234 181 F HA 0.160 4.687 4.527 0.000 0.000 0.299 181 F C 2.355 178.139 175.800 -0.027 0.000 1.087 181 F CA 0.555 58.541 58.000 -0.024 0.000 1.340 181 F CB -0.648 38.339 39.000 -0.022 0.000 1.031 181 F HN 0.134 nan 8.300 nan 0.000 0.500 182 A N 0.471 123.196 122.820 -0.157 0.000 1.898 182 A HA 0.023 4.344 4.320 0.000 0.000 0.216 182 A C 2.414 179.860 177.584 -0.230 0.000 1.181 182 A CA 1.532 53.420 52.037 -0.249 0.000 0.620 182 A CB -1.494 17.452 19.000 -0.091 0.000 0.819 182 A HN 0.460 nan 8.150 nan 0.000 0.442 183 A N 0.367 123.099 122.820 -0.146 0.000 1.969 183 A HA -0.046 4.275 4.320 0.000 0.000 0.218 183 A C 2.409 179.908 177.584 -0.143 0.000 1.169 183 A CA 2.022 53.982 52.037 -0.129 0.000 0.635 183 A CB -0.863 18.090 19.000 -0.080 0.000 0.810 183 A HN 0.987 nan 8.150 nan 0.000 0.445 184 S N -0.842 114.762 115.700 -0.160 0.000 2.474 184 S HA -0.011 4.460 4.470 0.000 0.000 0.235 184 S C 1.151 175.635 174.600 -0.194 0.000 0.997 184 S CA 1.138 59.252 58.200 -0.143 0.000 0.949 184 S CB -0.296 62.845 63.200 -0.099 0.000 0.766 184 S HN 0.216 nan 8.310 nan 0.000 0.517 185 L N 1.413 122.466 121.223 -0.283 0.000 2.611 185 L HA 0.450 4.790 4.340 0.000 0.000 0.229 185 L C 1.704 178.467 176.870 -0.179 0.000 1.137 185 L CA 0.630 55.316 54.840 -0.256 0.000 0.901 185 L CB -0.572 41.273 42.059 -0.356 0.000 1.098 185 L HN 0.545 nan 8.230 nan 0.000 0.456 186 G N -0.458 108.245 108.800 -0.162 0.000 2.136 186 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 186 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 186 G C 0.209 175.009 174.900 -0.167 0.000 0.989 186 G CA 0.018 45.033 45.100 -0.142 0.000 0.682 186 G HN 0.252 nan 8.290 nan 0.000 0.522 187 L N 0.024 121.138 121.223 -0.182 0.000 2.325 187 L HA 0.510 4.850 4.340 0.000 0.000 0.279 187 L C 0.745 177.474 176.870 -0.235 0.000 1.054 187 L CA -0.824 53.897 54.840 -0.198 0.000 0.804 187 L CB 1.262 43.227 42.059 -0.157 0.000 1.200 187 L HN 0.018 nan 8.230 nan 0.000 0.436 188 K N 1.806 121.983 120.400 -0.371 0.000 2.143 188 K HA 0.496 4.816 4.320 0.000 0.000 0.272 188 K C -0.926 175.573 176.600 -0.169 0.000 1.001 188 K CA -0.515 55.519 56.287 -0.422 0.000 0.915 188 K CB 2.393 34.287 32.500 -1.010 0.000 1.047 188 K HN 0.247 nan 8.250 nan 0.000 0.458 189 V N 3.285 123.186 119.914 -0.021 0.000 2.604 189 V HA 0.399 4.519 4.120 0.000 0.000 0.305 189 V C -1.148 175.033 176.094 0.145 0.000 1.043 189 V CA -0.553 61.789 62.300 0.070 0.000 0.888 189 V CB 1.551 33.386 31.823 0.021 0.000 0.995 189 V HN 0.765 nan 8.190 nan 0.000 0.429 190 N N 3.610 122.398 118.700 0.146 0.000 2.890 190 N HA 0.995 5.735 4.740 0.000 0.000 0.317 190 N C -0.524 175.030 175.510 0.073 0.000 1.355 190 N CA 0.149 53.263 53.050 0.108 0.000 0.803 190 N CB 2.097 40.634 38.487 0.084 0.000 1.465 190 N HN 1.064 nan 8.380 nan 0.000 0.591 191 A N -1.560 121.299 122.820 0.064 0.000 2.457 191 A HA 0.778 5.098 4.320 0.000 0.000 0.305 191 A C -1.178 176.469 177.584 0.104 0.000 1.110 191 A CA -0.072 52.018 52.037 0.089 0.000 0.616 191 A CB 0.659 19.683 19.000 0.040 0.000 1.371 191 A HN 1.303 nan 8.150 nan 0.000 0.525 192 G N -1.373 107.521 108.800 0.157 0.000 3.199 192 G HA2 0.366 4.327 3.960 0.000 0.000 0.680 192 G HA3 0.366 4.327 3.960 0.000 0.000 0.680 192 G C -0.598 174.437 174.900 0.225 0.000 1.197 192 G CA 0.807 45.995 45.100 0.147 0.000 1.143 192 G HN 2.075 nan 8.290 nan 0.000 0.492 193 H N 1.137 120.333 119.070 0.210 0.000 2.089 193 H HA 0.382 4.939 4.556 0.000 0.000 0.206 193 H C 2.148 177.591 175.328 0.192 0.000 0.872 193 H CA 1.405 57.586 56.048 0.221 0.000 0.979 193 H CB 0.715 30.722 29.762 0.408 0.000 1.266 193 H HN 0.867 nan 8.280 nan 0.000 0.389 194 G N 1.148 110.181 108.800 0.389 0.000 3.805 194 G HA2 0.240 4.201 3.960 0.000 0.000 0.290 194 G HA3 0.240 4.201 3.960 0.000 0.000 0.290 194 G C -0.406 174.622 174.900 0.214 0.000 1.077 194 G CA -0.329 44.945 45.100 0.289 0.000 0.852 194 G HN 0.132 nan 8.290 nan 0.000 0.531 195 L N 2.058 123.387 121.223 0.177 0.000 2.453 195 L HA 0.362 4.703 4.340 0.000 0.000 0.272 195 L C 1.085 177.979 176.870 0.040 0.000 1.182 195 L CA 0.168 55.082 54.840 0.123 0.000 0.858 195 L CB 0.822 42.924 42.059 0.072 0.000 1.120 195 L HN 0.284 nan 8.230 nan 0.000 0.474 196 T N -1.813 112.757 114.554 0.028 0.000 2.831 196 T HA 0.323 4.673 4.350 0.000 0.000 0.287 196 T C 0.727 175.340 174.700 -0.146 0.000 1.070 196 T CA -0.616 61.467 62.100 -0.028 0.000 1.010 196 T CB 0.634 69.582 68.868 0.134 0.000 1.264 196 T HN 0.335 nan 8.240 nan 0.000 0.532 197 Y N -0.279 119.959 120.300 -0.103 0.000 2.497 197 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 197 Y C 2.200 177.879 175.900 -0.368 0.000 1.137 197 Y CA 1.267 59.215 58.100 -0.253 0.000 1.285 197 Y CB -0.562 37.685 38.460 -0.356 0.000 0.991 197 Y HN 0.767 nan 8.280 nan 0.000 0.556 198 H N -1.676 117.486 119.070 0.154 0.000 2.622 198 H HA 0.122 4.678 4.556 0.000 0.000 0.269 198 H C 1.224 176.603 175.328 0.085 0.000 0.977 198 H CA 0.657 56.767 56.048 0.104 0.000 1.179 198 H CB 0.153 29.963 29.762 0.079 0.000 1.458 198 H HN 0.488 nan 8.280 nan 0.000 0.531 199 N N -0.537 118.265 118.700 0.169 0.000 2.166 199 N HA -0.016 4.725 4.740 0.000 0.000 0.213 199 N C 1.102 176.768 175.510 0.261 0.000 1.222 199 N CA 0.189 53.370 53.050 0.219 0.000 0.900 199 N CB 0.322 38.898 38.487 0.149 0.000 1.055 199 N HN 0.037 nan 8.380 nan 0.000 0.515 200 V N 2.036 122.021 119.914 0.118 0.000 2.407 200 V HA -0.184 3.936 4.120 0.000 0.000 0.248 200 V C 2.237 178.353 176.094 0.037 0.000 1.055 200 V CA 1.783 64.113 62.300 0.050 0.000 1.049 200 V CB -0.446 31.346 31.823 -0.052 0.000 0.662 200 V HN 0.228 nan 8.190 nan 0.000 0.455 201 K N 0.160 120.590 120.400 0.050 0.000 2.032 201 K HA -0.179 4.141 4.320 0.000 0.000 0.209 201 K C 2.258 178.878 176.600 0.033 0.000 1.048 201 K CA 1.612 57.921 56.287 0.037 0.000 0.927 201 K CB -0.552 31.976 32.500 0.047 0.000 0.712 201 K HN 0.560 nan 8.250 nan 0.000 0.441 202 A N 1.514 124.375 122.820 0.067 0.000 1.978 202 A HA -0.166 4.154 4.320 0.000 0.000 0.220 202 A C 2.034 179.582 177.584 -0.060 0.000 1.170 202 A CA 1.301 53.360 52.037 0.037 0.000 0.636 202 A CB -0.401 18.675 19.000 0.126 0.000 0.810 202 A HN 0.126 nan 8.150 nan 0.000 0.448 203 I N -0.483 120.024 120.570 -0.104 0.000 2.277 203 I HA -0.117 4.054 4.170 0.000 0.000 0.243 203 I C 2.916 178.988 176.117 -0.076 0.000 1.094 203 I CA 1.289 62.494 61.300 -0.158 0.000 1.393 203 I CB -1.684 36.208 38.000 -0.180 0.000 1.078 203 I HN 0.335 nan 8.210 nan 0.000 0.417 204 A N 1.055 123.849 122.820 -0.044 0.000 2.024 204 A HA -0.101 4.219 4.320 0.000 0.000 0.220 204 A C 2.451 180.023 177.584 -0.020 0.000 1.164 204 A CA 1.758 53.778 52.037 -0.029 0.000 0.643 204 A CB -0.653 18.334 19.000 -0.023 0.000 0.806 204 A HN 0.415 nan 8.150 nan 0.000 0.451 205 A N -0.542 122.267 122.820 -0.018 0.000 2.121 205 A HA 0.165 4.485 4.320 0.000 0.000 0.218 205 A C 0.877 178.454 177.584 -0.013 0.000 1.154 205 A CA 0.283 52.315 52.037 -0.009 0.000 0.679 205 A CB -0.360 18.640 19.000 -0.001 0.000 0.795 205 A HN 0.350 nan 8.150 nan 0.000 0.458 206 I N 0.772 121.326 120.570 -0.026 0.000 2.578 206 I HA 0.052 4.222 4.170 0.000 0.000 0.286 206 I C -1.530 174.582 176.117 -0.008 0.000 1.126 206 I CA -1.763 59.523 61.300 -0.022 0.000 1.380 206 I CB 0.282 38.259 38.000 -0.038 0.000 1.408 206 I HN 0.028 nan 8.210 nan 0.000 0.532 207 P HA -0.181 nan 4.420 nan 0.000 0.216 207 P C 1.099 178.406 177.300 0.012 0.000 1.154 207 P CA 1.401 64.505 63.100 0.006 0.000 0.865 207 P CB 0.383 32.086 31.700 0.005 0.000 0.789 208 E N -1.856 118.349 120.200 0.008 0.000 2.274 208 E HA -0.045 4.306 4.350 0.000 0.000 0.194 208 E C 0.664 177.284 176.600 0.033 0.000 0.996 208 E CA 0.369 56.776 56.400 0.011 0.000 0.840 208 E CB -0.698 29.001 29.700 -0.001 0.000 0.772 208 E HN 0.160 nan 8.360 nan 0.000 0.491 209 M N 0.580 120.199 119.600 0.032 0.000 2.260 209 M HA -0.063 4.417 4.480 0.000 0.000 0.348 209 M C 0.946 177.306 176.300 0.100 0.000 1.342 209 M CA 0.776 56.106 55.300 0.050 0.000 1.040 209 M CB 0.354 32.961 32.600 0.012 0.000 1.810 209 M HN 0.136 nan 8.290 nan 0.000 0.453 210 H N 2.083 121.171 119.070 0.030 0.000 2.393 210 H HA 0.288 4.844 4.556 0.000 0.000 0.307 210 H C -0.367 174.979 175.328 0.031 0.000 1.038 210 H CA 0.443 56.522 56.048 0.050 0.000 1.351 210 H CB 0.765 30.598 29.762 0.118 0.000 1.464 210 H HN 0.715 nan 8.280 nan 0.000 0.575 211 E N 0.825 120.963 120.200 -0.103 0.000 2.308 211 E HA 0.346 4.696 4.350 0.000 0.000 0.275 211 E C -1.559 174.987 176.600 -0.090 0.000 0.890 211 E CA -0.572 55.710 56.400 -0.197 0.000 0.754 211 E CB 2.212 31.743 29.700 -0.281 0.000 1.207 211 E HN 0.229 nan 8.360 nan 0.000 0.426 212 L N 3.745 124.914 121.223 -0.090 0.000 2.296 212 L HA 0.465 4.805 4.340 0.000 0.000 0.286 212 L C -0.340 176.490 176.870 -0.067 0.000 1.023 212 L CA -0.939 53.868 54.840 -0.054 0.000 0.812 212 L CB 1.329 43.358 42.059 -0.050 0.000 1.223 212 L HN 0.429 nan 8.230 nan 0.000 0.421 213 N N 5.214 123.886 118.700 -0.048 0.000 2.457 213 N HA 0.542 5.282 4.740 0.000 0.000 0.250 213 N C -0.841 174.636 175.510 -0.055 0.000 0.982 213 N CA -0.144 52.866 53.050 -0.067 0.000 0.941 213 N CB 1.875 40.315 38.487 -0.077 0.000 1.120 213 N HN 0.450 nan 8.380 nan 0.000 0.505 214 I N 0.097 120.627 120.570 -0.067 0.000 2.545 214 I HA 0.466 4.636 4.170 0.000 0.000 0.292 214 I C 1.068 177.151 176.117 -0.057 0.000 1.040 214 I CA -0.610 60.654 61.300 -0.060 0.000 1.068 214 I CB 2.388 40.339 38.000 -0.082 0.000 1.251 214 I HN 0.480 nan 8.210 nan 0.000 0.424 215 G N 2.016 110.799 108.800 -0.028 0.000 2.482 215 G HA2 -0.019 3.941 3.960 0.000 0.000 0.184 215 G HA3 -0.019 3.941 3.960 0.000 0.000 0.184 215 G C 1.252 176.220 174.900 0.113 0.000 1.331 215 G CA 0.148 45.251 45.100 0.005 0.000 0.668 215 G HN 0.684 nan 8.290 nan 0.000 0.631 216 H N 1.170 120.315 119.070 0.124 0.000 2.292 216 H HA -0.219 4.337 4.556 0.000 0.000 0.292 216 H C 2.704 178.084 175.328 0.088 0.000 1.100 216 H CA 2.164 58.323 56.048 0.184 0.000 1.238 216 H CB -0.071 29.773 29.762 0.137 0.000 1.355 216 H HN 0.295 nan 8.280 nan 0.000 0.484 217 A N 0.840 123.661 122.820 0.002 0.000 1.940 217 A HA -0.130 4.190 4.320 0.000 0.000 0.219 217 A C 2.713 180.352 177.584 0.092 0.000 1.176 217 A CA 1.577 53.609 52.037 -0.008 0.000 0.631 217 A CB -0.691 18.324 19.000 0.025 0.000 0.814 217 A HN 0.481 nan 8.150 nan 0.000 0.446 218 I N -0.121 120.486 120.570 0.061 0.000 2.252 218 I HA -0.197 3.974 4.170 0.000 0.000 0.245 218 I C 2.096 178.258 176.117 0.075 0.000 1.102 218 I CA 0.749 62.128 61.300 0.131 0.000 1.385 218 I CB -0.251 37.781 38.000 0.054 0.000 1.064 218 I HN 0.231 nan 8.210 nan 0.000 0.414 219 I N 1.002 121.586 120.570 0.023 0.000 2.252 219 I HA -0.167 4.003 4.170 0.000 0.000 0.245 219 I C 2.708 178.799 176.117 -0.043 0.000 1.102 219 I CA 1.728 63.033 61.300 0.009 0.000 1.385 219 I CB -2.049 35.984 38.000 0.054 0.000 1.064 219 I HN 0.237 nan 8.210 nan 0.000 0.414 220 G N 0.751 109.466 108.800 -0.141 0.000 2.432 220 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 220 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 220 G C 1.878 176.737 174.900 -0.068 0.000 1.135 220 G CA 0.901 45.906 45.100 -0.158 0.000 0.767 220 G HN 0.274 nan 8.290 nan 0.000 0.550 221 R N 1.000 121.486 120.500 -0.023 0.000 2.075 221 R HA 0.255 4.595 4.340 0.000 0.000 0.226 221 R C 2.712 178.986 176.300 -0.044 0.000 1.114 221 R CA 1.651 57.718 56.100 -0.054 0.000 0.972 221 R CB -0.840 29.402 30.300 -0.096 0.000 0.869 221 R HN 0.177 nan 8.270 nan 0.000 0.437 222 A N 0.710 123.526 122.820 -0.007 0.000 1.883 222 A HA -0.162 4.158 4.320 0.000 0.000 0.217 222 A C 2.264 179.844 177.584 -0.007 0.000 1.186 222 A CA 2.092 54.129 52.037 -0.000 0.000 0.624 222 A CB -1.221 17.791 19.000 0.019 0.000 0.822 222 A HN 0.378 nan 8.150 nan 0.000 0.444 223 V N -3.069 116.839 119.914 -0.009 0.000 2.688 223 V HA -0.262 3.859 4.120 0.000 0.000 0.256 223 V C 2.062 178.150 176.094 -0.011 0.000 1.084 223 V CA 2.189 64.487 62.300 -0.004 0.000 1.103 223 V CB -0.865 30.955 31.823 -0.005 0.000 0.688 223 V HN 0.456 nan 8.190 nan 0.000 0.480 224 M N 1.655 121.241 119.600 -0.024 0.000 2.398 224 M HA 0.082 4.563 4.480 0.000 0.000 0.261 224 M C 2.284 178.566 176.300 -0.030 0.000 1.125 224 M CA 2.143 57.426 55.300 -0.029 0.000 1.183 224 M CB -1.179 31.396 32.600 -0.042 0.000 1.322 224 M HN 0.708 nan 8.290 nan 0.000 0.467 225 T N -2.224 112.307 114.554 -0.038 0.000 3.023 225 T HA 0.478 4.829 4.350 0.000 0.000 0.253 225 T C 0.811 175.499 174.700 -0.020 0.000 1.038 225 T CA 0.398 62.477 62.100 -0.036 0.000 0.962 225 T CB 0.177 69.010 68.868 -0.059 0.000 1.018 225 T HN 0.572 nan 8.240 nan 0.000 0.521 226 G N 0.746 109.540 108.800 -0.011 0.000 2.788 226 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 226 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 226 G C 0.153 175.058 174.900 0.009 0.000 1.147 226 G CA -0.270 44.831 45.100 0.002 0.000 0.755 226 G HN 0.284 nan 8.290 nan 0.000 0.634 227 L N 0.997 122.232 121.223 0.020 0.000 2.042 227 L HA -0.125 4.215 4.340 0.000 0.000 0.210 227 L C 3.085 179.974 176.870 0.031 0.000 1.076 227 L CA 2.661 57.519 54.840 0.029 0.000 0.749 227 L CB -0.255 41.824 42.059 0.034 0.000 0.893 227 L HN 0.890 nan 8.230 nan 0.000 0.432 228 K N -0.024 120.392 120.400 0.026 0.000 2.001 228 K HA -0.270 4.051 4.320 0.000 0.000 0.214 228 K C 1.630 178.245 176.600 0.025 0.000 1.050 228 K CA 2.335 58.638 56.287 0.026 0.000 0.934 228 K CB -0.137 32.375 32.500 0.020 0.000 0.718 228 K HN 0.294 nan 8.250 nan 0.000 0.443 229 D N 0.052 120.460 120.400 0.014 0.000 2.178 229 D HA -0.108 4.532 4.640 0.000 0.000 0.201 229 D C 1.765 178.077 176.300 0.021 0.000 0.980 229 D CA 1.230 55.234 54.000 0.008 0.000 0.842 229 D CB -0.213 40.579 40.800 -0.013 0.000 0.948 229 D HN 0.413 nan 8.370 nan 0.000 0.472 230 A N 0.483 123.321 122.820 0.031 0.000 1.902 230 A HA -0.127 4.193 4.320 0.000 0.000 0.217 230 A C 2.487 180.172 177.584 0.169 0.000 1.181 230 A CA 1.200 53.289 52.037 0.088 0.000 0.623 230 A CB -0.637 18.412 19.000 0.082 0.000 0.818 230 A HN 0.155 nan 8.150 nan 0.000 0.443 231 V N -0.339 119.631 119.914 0.094 0.000 2.379 231 V HA -0.149 3.972 4.120 0.000 0.000 0.245 231 V C 3.008 179.139 176.094 0.062 0.000 1.044 231 V CA 1.686 64.027 62.300 0.069 0.000 1.036 231 V CB -1.110 30.735 31.823 0.037 0.000 0.664 231 V HN 0.593 nan 8.190 nan 0.000 0.453 232 A N -0.664 122.189 122.820 0.055 0.000 1.933 232 A HA -0.184 4.136 4.320 0.000 0.000 0.218 232 A C 2.234 179.855 177.584 0.062 0.000 1.175 232 A CA 1.489 53.552 52.037 0.043 0.000 0.628 232 A CB -0.374 18.644 19.000 0.030 0.000 0.814 232 A HN 0.470 nan 8.150 nan 0.000 0.444 233 E N -0.937 119.322 120.200 0.100 0.000 2.077 233 E HA -0.197 4.153 4.350 0.000 0.000 0.193 233 E C 1.928 178.647 176.600 0.198 0.000 0.989 233 E CA 1.581 58.067 56.400 0.144 0.000 0.800 233 E CB -0.325 29.462 29.700 0.145 0.000 0.746 233 E HN 0.584 nan 8.360 nan 0.000 0.452 234 M N 0.999 120.725 119.600 0.211 0.000 2.132 234 M HA -0.125 4.355 4.480 0.000 0.000 0.263 234 M C 1.963 178.252 176.300 -0.018 0.000 1.065 234 M CA 1.543 56.841 55.300 -0.004 0.000 1.122 234 M CB -0.161 32.341 32.600 -0.164 0.000 1.365 234 M HN -0.189 nan 8.290 nan 0.000 0.411 235 K N -0.041 120.361 120.400 0.004 0.000 2.057 235 K HA -0.137 4.183 4.320 0.000 0.000 0.207 235 K C 2.215 178.816 176.600 0.002 0.000 1.049 235 K CA 1.682 57.965 56.287 -0.007 0.000 0.931 235 K CB -0.415 32.084 32.500 -0.002 0.000 0.714 235 K HN 0.416 nan 8.250 nan 0.000 0.440 236 R N 0.037 120.548 120.500 0.020 0.000 2.073 236 R HA -0.065 4.275 4.340 0.000 0.000 0.234 236 R C 2.200 178.511 176.300 0.018 0.000 1.134 236 R CA 1.579 57.691 56.100 0.020 0.000 0.952 236 R CB -0.341 29.976 30.300 0.029 0.000 0.850 236 R HN 0.210 nan 8.270 nan 0.000 0.433 237 L N 0.234 121.472 121.223 0.025 0.000 2.046 237 L HA -0.219 4.121 4.340 0.000 0.000 0.208 237 L C 2.698 179.569 176.870 0.002 0.000 1.077 237 L CA 1.532 56.384 54.840 0.020 0.000 0.747 237 L CB -0.375 41.699 42.059 0.025 0.000 0.896 237 L HN 0.311 nan 8.230 nan 0.000 0.432 238 M N -0.513 119.079 119.600 -0.014 0.000 2.065 238 M HA -0.249 4.231 4.480 0.000 0.000 0.259 238 M C 2.295 178.588 176.300 -0.012 0.000 1.069 238 M CA 1.868 57.156 55.300 -0.021 0.000 1.110 238 M CB -0.442 32.136 32.600 -0.038 0.000 1.328 238 M HN 0.211 nan 8.290 nan 0.000 0.405 239 L N -0.434 120.784 121.223 -0.008 0.000 2.131 239 L HA -0.192 4.149 4.340 0.000 0.000 0.210 239 L C 2.270 179.142 176.870 0.003 0.000 1.092 239 L CA 1.246 56.084 54.840 -0.003 0.000 0.759 239 L CB -0.814 41.245 42.059 -0.001 0.000 0.903 239 L HN 0.388 nan 8.230 nan 0.000 0.435 240 E N 0.490 120.694 120.200 0.006 0.000 2.058 240 E HA -0.230 4.120 4.350 0.000 0.000 0.194 240 E C 2.307 178.913 176.600 0.011 0.000 0.997 240 E CA 1.292 57.699 56.400 0.011 0.000 0.801 240 E CB -0.173 29.536 29.700 0.015 0.000 0.746 240 E HN 0.501 nan 8.360 nan 0.000 0.450 241 A N 1.189 124.014 122.820 0.009 0.000 2.015 241 A HA -0.142 4.178 4.320 0.000 0.000 0.219 241 A C 2.066 179.654 177.584 0.006 0.000 1.163 241 A CA 0.941 52.983 52.037 0.009 0.000 0.646 241 A CB -0.150 18.855 19.000 0.008 0.000 0.806 241 A HN -0.016 nan 8.150 nan 0.000 0.448 242 R N -0.018 120.483 120.500 0.003 0.000 2.051 242 R HA 0.040 4.380 4.340 0.000 0.000 0.225 242 R C 1.634 177.938 176.300 0.006 0.000 1.155 242 R CA 0.988 57.090 56.100 0.003 0.000 0.945 242 R CB -1.457 28.843 30.300 0.000 0.000 0.840 242 R HN 0.439 nan 8.270 nan 0.000 0.432 243 G N 0.000 108.804 108.800 0.007 0.000 5.446 243 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 243 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 243 G CA 0.000 45.105 45.100 0.008 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925