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 2zz2_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FAVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.154 176.094 0.101 0.000 1.182 11 V CA 0.000 62.375 62.300 0.126 0.000 1.235 11 V CB 0.000 31.930 31.823 0.179 0.000 1.184 12 M N 4.492 124.138 119.600 0.076 0.000 2.327 12 M HA 0.273 4.758 4.480 0.008 0.000 0.353 12 M C 0.993 177.341 176.300 0.080 0.000 1.539 12 M CA 1.181 56.521 55.300 0.067 0.000 1.039 12 M CB -0.458 32.175 32.600 0.054 0.000 1.967 12 M HN 1.048 nan 8.290 nan 0.000 0.459 13 N N 3.482 122.227 118.700 0.076 0.000 2.828 13 N HA -0.231 4.514 4.740 0.008 0.000 0.248 13 N C -0.415 175.138 175.510 0.071 0.000 1.044 13 N CA 1.445 54.540 53.050 0.075 0.000 0.851 13 N CB -0.902 37.643 38.487 0.096 0.000 1.136 13 N HN 0.922 nan 8.380 nan 0.000 0.572 14 R N -2.492 118.059 120.500 0.086 0.000 3.875 14 R HA -0.210 4.134 4.340 0.008 0.000 0.321 14 R C -0.451 175.891 176.300 0.070 0.000 1.196 14 R CA 1.150 57.304 56.100 0.090 0.000 0.868 14 R CB -1.618 28.721 30.300 0.066 0.000 1.333 14 R HN 0.298 nan 8.270 nan 0.000 0.522 15 L N 0.882 122.148 121.223 0.072 0.000 2.381 15 L HA 0.580 4.925 4.340 0.008 0.000 0.274 15 L C -0.636 176.269 176.870 0.059 0.000 0.988 15 L CA -0.614 54.259 54.840 0.054 0.000 0.824 15 L CB 1.662 43.750 42.059 0.047 0.000 1.263 15 L HN 0.087 nan 8.230 nan 0.000 0.410 16 I N 5.388 125.984 120.570 0.042 0.000 2.406 16 I HA 0.335 4.509 4.170 0.008 0.000 0.290 16 I C -0.772 175.361 176.117 0.027 0.000 0.999 16 I CA -0.891 60.428 61.300 0.033 0.000 1.124 16 I CB 1.886 39.892 38.000 0.010 0.000 1.289 16 I HN 0.485 nan 8.210 nan 0.000 0.441 17 L N 6.979 128.223 121.223 0.035 0.000 2.319 17 L HA 0.560 4.904 4.340 0.008 0.000 0.280 17 L C 0.224 177.125 176.870 0.051 0.000 1.099 17 L CA 0.140 55.011 54.840 0.053 0.000 0.828 17 L CB 1.004 43.098 42.059 0.058 0.000 1.150 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.214 129.084 122.820 0.084 0.000 2.391 18 A HA 0.471 4.795 4.320 0.008 0.000 0.316 18 A C -0.062 177.605 177.584 0.139 0.000 1.381 18 A CA -0.514 51.574 52.037 0.084 0.000 0.998 18 A CB -0.229 18.832 19.000 0.103 0.000 1.147 18 A HN 0.761 nan 8.150 nan 0.000 0.545 19 M N 3.209 122.819 119.600 0.017 0.000 2.664 19 M HA 0.261 4.745 4.480 0.008 0.000 0.332 19 M C -0.754 175.426 176.300 -0.200 0.000 1.354 19 M CA -0.733 54.520 55.300 -0.077 0.000 1.399 19 M CB -0.403 32.179 32.600 -0.028 0.000 1.224 19 M HN 0.505 nan 8.290 nan 0.000 0.479 20 D N 3.540 123.716 120.400 -0.373 0.000 2.424 20 D HA 0.182 4.826 4.640 0.008 0.000 0.220 20 D C 0.114 176.134 176.300 -0.466 0.000 1.150 20 D CA 0.137 53.957 54.000 -0.301 0.000 0.831 20 D CB 0.124 40.902 40.800 -0.037 0.000 0.981 20 D HN 0.482 nan 8.370 nan 0.000 0.500 21 L N 0.296 121.126 121.223 -0.655 0.000 2.483 21 L HA 0.141 4.486 4.340 0.008 0.000 0.275 21 L C 1.694 178.470 176.870 -0.157 0.000 1.220 21 L CA 0.210 54.837 54.840 -0.355 0.000 0.833 21 L CB 0.673 42.571 42.059 -0.269 0.000 1.102 21 L HN -0.189 nan 8.230 nan 0.000 0.490 22 M N 1.197 120.749 119.600 -0.080 0.000 2.333 22 M HA 0.109 4.594 4.480 0.008 0.000 0.257 22 M C -0.339 175.956 176.300 -0.008 0.000 1.078 22 M CA -0.028 55.251 55.300 -0.035 0.000 1.005 22 M CB 0.101 32.689 32.600 -0.019 0.000 1.444 22 M HN 0.721 nan 8.290 nan 0.000 0.496 23 N N -0.764 117.937 118.700 0.001 0.000 2.272 23 N HA 0.311 5.056 4.740 0.008 0.000 0.305 23 N C 0.190 175.730 175.510 0.049 0.000 1.103 23 N CA -0.898 52.166 53.050 0.023 0.000 0.791 23 N CB 1.219 39.720 38.487 0.023 0.000 1.356 23 N HN -0.080 nan 8.380 nan 0.000 0.486 24 R N 0.594 121.135 120.500 0.068 0.000 2.081 24 R HA -0.143 4.201 4.340 0.008 0.000 0.235 24 R C 0.184 176.551 176.300 0.112 0.000 1.131 24 R CA 1.751 57.919 56.100 0.113 0.000 0.960 24 R CB -0.230 30.131 30.300 0.101 0.000 0.856 24 R HN 0.683 nan 8.270 nan 0.000 0.436 25 D N 0.524 120.967 120.400 0.073 0.000 2.117 25 D HA -0.136 4.508 4.640 0.008 0.000 0.198 25 D C 1.388 177.728 176.300 0.067 0.000 0.982 25 D CA 1.191 55.228 54.000 0.063 0.000 0.828 25 D CB -0.293 40.533 40.800 0.044 0.000 0.967 25 D HN 0.275 nan 8.370 nan 0.000 0.464 26 D N 0.530 120.965 120.400 0.059 0.000 2.117 26 D HA -0.051 4.593 4.640 0.008 0.000 0.198 26 D C 2.032 178.371 176.300 0.066 0.000 0.982 26 D CA 1.081 55.112 54.000 0.052 0.000 0.828 26 D CB -0.253 40.568 40.800 0.035 0.000 0.967 26 D HN 0.114 nan 8.370 nan 0.000 0.464 27 A N 0.772 123.648 122.820 0.093 0.000 1.902 27 A HA -0.106 4.219 4.320 0.008 0.000 0.217 27 A C 2.391 180.102 177.584 0.213 0.000 1.181 27 A CA 0.855 52.991 52.037 0.164 0.000 0.623 27 A CB -0.759 18.379 19.000 0.230 0.000 0.818 27 A HN 0.183 nan 8.150 nan 0.000 0.443 28 L N -1.068 120.266 121.223 0.185 0.000 2.046 28 L HA -0.179 4.166 4.340 0.008 0.000 0.208 28 L C 2.806 179.737 176.870 0.102 0.000 1.077 28 L CA 1.731 56.651 54.840 0.133 0.000 0.747 28 L CB -0.475 41.650 42.059 0.110 0.000 0.896 28 L HN 0.491 nan 8.230 nan 0.000 0.432 29 R N 0.126 120.670 120.500 0.074 0.000 2.080 29 R HA -0.162 4.183 4.340 0.008 0.000 0.236 29 R C 2.205 178.519 176.300 0.024 0.000 1.137 29 R CA 1.971 58.102 56.100 0.053 0.000 0.943 29 R CB -0.314 30.015 30.300 0.049 0.000 0.846 29 R HN 0.135 nan 8.270 nan 0.000 0.431 30 V N 0.656 120.585 119.914 0.026 0.000 2.343 30 V HA -0.219 3.906 4.120 0.008 0.000 0.247 30 V C 2.300 178.360 176.094 -0.057 0.000 1.051 30 V CA 2.320 64.633 62.300 0.020 0.000 1.036 30 V CB -0.619 31.245 31.823 0.068 0.000 0.654 30 V HN 0.510 nan 8.190 nan 0.000 0.451 31 T N 0.398 114.857 114.554 -0.158 0.000 2.746 31 T HA -0.118 4.237 4.350 0.008 0.000 0.267 31 T C 1.923 176.247 174.700 -0.626 0.000 1.039 31 T CA 1.527 63.359 62.100 -0.447 0.000 1.142 31 T CB -0.645 67.788 68.868 -0.726 0.000 0.866 31 T HN 0.620 nan 8.240 nan 0.000 0.444 32 G N 1.178 109.724 108.800 -0.423 0.000 2.422 32 G HA2 -0.184 3.781 3.960 0.008 0.000 0.218 32 G HA3 -0.184 3.781 3.960 0.008 0.000 0.218 32 G C 1.441 176.313 174.900 -0.047 0.000 1.146 32 G CA 0.581 45.631 45.100 -0.084 0.000 0.769 32 G HN 0.508 nan 8.290 nan 0.000 0.547 33 E N -0.267 119.916 120.200 -0.029 0.000 2.150 33 E HA -0.064 4.291 4.350 0.008 0.000 0.193 33 E C 2.498 179.130 176.600 0.054 0.000 0.985 33 E CA 1.255 57.669 56.400 0.022 0.000 0.814 33 E CB 0.030 29.754 29.700 0.039 0.000 0.752 33 E HN 0.504 nan 8.360 nan 0.000 0.466 34 V N -1.544 118.388 119.914 0.029 0.000 3.578 34 V HA 0.237 4.362 4.120 0.008 0.000 0.290 34 V C 1.743 177.874 176.094 0.062 0.000 1.376 34 V CA -0.042 62.344 62.300 0.144 0.000 1.083 34 V CB 0.439 32.335 31.823 0.122 0.000 0.911 34 V HN -0.038 nan 8.190 nan 0.000 0.433 35 R N 3.101 123.558 120.500 -0.072 0.000 2.159 35 R HA -0.181 4.164 4.340 0.008 0.000 0.237 35 R C 2.086 178.328 176.300 -0.097 0.000 1.131 35 R CA 2.225 58.270 56.100 -0.093 0.000 0.982 35 R CB -0.723 29.528 30.300 -0.082 0.000 0.868 35 R HN 0.854 nan 8.270 nan 0.000 0.453 36 E N -1.375 118.697 120.200 -0.213 0.000 2.338 36 E HA -0.206 4.149 4.350 0.008 0.000 0.197 36 E C 0.821 177.167 176.600 -0.423 0.000 1.007 36 E CA 1.103 57.288 56.400 -0.357 0.000 0.849 36 E CB -0.237 29.155 29.700 -0.513 0.000 0.774 36 E HN 0.587 nan 8.360 nan 0.000 0.506 37 Y N 0.480 120.778 120.300 -0.005 0.000 2.507 37 Y HA 0.378 4.932 4.550 0.007 0.000 0.263 37 Y C 0.875 176.778 175.900 0.004 0.000 1.093 37 Y CA -0.291 57.809 58.100 0.000 0.000 1.285 37 Y CB 0.882 39.340 38.460 -0.003 0.000 1.115 37 Y HN -0.076 nan 8.280 nan 0.000 0.533 38 I N 0.972 121.608 120.570 0.110 0.000 2.534 38 I HA 0.160 4.335 4.170 0.008 0.000 0.288 38 I C -0.678 175.464 176.117 0.042 0.000 1.077 38 I CA -0.588 60.760 61.300 0.079 0.000 1.051 38 I CB 1.946 39.991 38.000 0.074 0.000 1.234 38 I HN 0.033 nan 8.210 nan 0.000 0.425 39 D N 1.999 122.429 120.400 0.050 0.000 2.398 39 D HA 0.070 4.715 4.640 0.008 0.000 0.210 39 D C 0.050 176.387 176.300 0.062 0.000 1.094 39 D CA 0.088 54.119 54.000 0.051 0.000 0.839 39 D CB 0.604 41.431 40.800 0.045 0.000 0.963 39 D HN 0.287 nan 8.370 nan 0.000 0.506 40 T N 0.202 114.792 114.554 0.060 0.000 2.841 40 T HA 0.554 4.908 4.350 0.008 0.000 0.285 40 T C -0.763 173.965 174.700 0.046 0.000 0.991 40 T CA -0.612 61.522 62.100 0.057 0.000 0.966 40 T CB 2.413 71.319 68.868 0.064 0.000 0.962 40 T HN -0.144 nan 8.240 nan 0.000 0.438 41 V N 3.317 123.258 119.914 0.045 0.000 2.531 41 V HA 0.492 4.617 4.120 0.008 0.000 0.301 41 V C -0.056 176.019 176.094 -0.032 0.000 1.034 41 V CA -1.029 61.293 62.300 0.037 0.000 0.865 41 V CB 1.982 33.882 31.823 0.129 0.000 0.995 41 V HN 0.746 nan 8.190 nan 0.000 0.424 42 K N 5.158 125.522 120.400 -0.061 0.000 2.262 42 K HA 0.616 4.941 4.320 0.008 0.000 0.282 42 K C -1.075 175.444 176.600 -0.136 0.000 1.066 42 K CA -0.361 55.852 56.287 -0.122 0.000 0.901 42 K CB 0.677 33.108 32.500 -0.115 0.000 1.089 42 K HN 0.633 nan 8.250 nan 0.000 0.476 43 I N 3.568 124.020 120.570 -0.196 0.000 2.404 43 I HA 0.370 4.544 4.170 0.008 0.000 0.293 43 I C 0.572 176.598 176.117 -0.151 0.000 0.992 43 I CA -0.726 60.452 61.300 -0.203 0.000 1.149 43 I CB 1.970 39.801 38.000 -0.282 0.000 1.315 43 I HN 0.768 nan 8.210 nan 0.000 0.446 44 G N 3.418 112.183 108.800 -0.058 0.000 3.075 44 G HA2 0.327 4.291 3.960 0.008 0.000 0.253 44 G HA3 0.327 4.291 3.960 0.008 0.000 0.253 44 G C 0.089 175.043 174.900 0.090 0.000 1.353 44 G CA -0.273 44.838 45.100 0.019 0.000 1.051 44 G HN 0.589 nan 8.290 nan 0.000 0.553 45 Y N 0.392 120.758 120.300 0.110 0.000 2.274 45 Y HA -0.057 4.498 4.550 0.007 0.000 0.290 45 Y C 0.064 175.938 175.900 -0.043 0.000 1.145 45 Y CA 1.058 59.128 58.100 -0.051 0.000 1.203 45 Y CB -0.590 37.794 38.460 -0.127 0.000 0.984 45 Y HN 0.315 nan 8.280 nan 0.000 0.533 46 P HA -0.228 nan 4.420 nan 0.000 0.216 46 P C 1.576 178.885 177.300 0.016 0.000 1.153 46 P CA 1.327 64.455 63.100 0.047 0.000 0.858 46 P CB 0.018 31.731 31.700 0.021 0.000 0.789 47 L N -1.053 120.168 121.223 -0.003 0.000 2.068 47 L HA -0.039 4.305 4.340 0.008 0.000 0.204 47 L C 2.194 179.066 176.870 0.003 0.000 1.076 47 L CA 1.628 56.451 54.840 -0.029 0.000 0.753 47 L CB -1.138 40.862 42.059 -0.098 0.000 0.910 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.109 119.831 119.914 0.044 0.000 2.343 48 V HA -0.271 3.853 4.120 0.008 0.000 0.247 48 V C 2.476 178.596 176.094 0.044 0.000 1.051 48 V CA 1.845 64.186 62.300 0.068 0.000 1.036 48 V CB -0.494 31.416 31.823 0.146 0.000 0.654 48 V HN 0.405 nan 8.190 nan 0.000 0.451 49 L N -0.623 120.625 121.223 0.042 0.000 2.376 49 L HA -0.047 4.297 4.340 0.008 0.000 0.219 49 L C 2.292 179.155 176.870 -0.012 0.000 1.133 49 L CA 0.899 55.731 54.840 -0.014 0.000 0.816 49 L CB -0.350 41.676 42.059 -0.055 0.000 0.933 49 L HN 0.295 nan 8.230 nan 0.000 0.449 50 S N -1.015 114.687 115.700 0.002 0.000 2.456 50 S HA 0.027 4.502 4.470 0.008 0.000 0.224 50 S C 1.494 176.099 174.600 0.008 0.000 1.035 50 S CA 0.505 58.706 58.200 0.001 0.000 0.940 50 S CB 0.299 63.500 63.200 0.002 0.000 0.799 50 S HN 0.347 nan 8.310 nan 0.000 0.508 51 E N 0.206 120.415 120.200 0.015 0.000 2.572 51 E HA 0.337 4.692 4.350 0.008 0.000 0.220 51 E C 0.671 177.288 176.600 0.028 0.000 0.945 51 E CA 0.248 56.663 56.400 0.025 0.000 1.070 51 E CB 1.139 30.862 29.700 0.038 0.000 1.090 51 E HN 0.388 nan 8.360 nan 0.000 0.506 52 G N 1.849 110.664 108.800 0.024 0.000 2.675 52 G HA2 -0.208 3.757 3.960 0.008 0.000 0.686 52 G HA3 -0.208 3.757 3.960 0.008 0.000 0.686 52 G C 0.632 175.559 174.900 0.044 0.000 1.215 52 G CA -0.186 44.931 45.100 0.028 0.000 0.777 52 G HN -0.073 nan 8.290 nan 0.000 0.638 53 M N 0.400 120.032 119.600 0.053 0.000 2.346 53 M HA -0.053 4.432 4.480 0.008 0.000 0.263 53 M C 1.808 178.148 176.300 0.066 0.000 1.064 53 M CA 1.704 57.051 55.300 0.078 0.000 1.083 53 M CB -0.850 31.800 32.600 0.085 0.000 1.399 53 M HN 0.613 nan 8.290 nan 0.000 0.435 54 D N 0.304 120.737 120.400 0.056 0.000 2.309 54 D HA -0.086 4.558 4.640 0.008 0.000 0.212 54 D C 1.773 178.118 176.300 0.076 0.000 0.968 54 D CA 0.573 54.608 54.000 0.059 0.000 0.882 54 D CB -0.271 40.559 40.800 0.049 0.000 0.918 54 D HN 0.307 nan 8.370 nan 0.000 0.503 55 I N 0.448 121.061 120.570 0.073 0.000 2.567 55 I HA -0.186 3.989 4.170 0.008 0.000 0.257 55 I C 1.920 178.095 176.117 0.097 0.000 1.184 55 I CA 0.730 62.091 61.300 0.102 0.000 1.451 55 I CB 0.097 38.121 38.000 0.040 0.000 1.089 55 I HN -0.044 nan 8.210 nan 0.000 0.441 56 I N -0.003 120.594 120.570 0.045 0.000 2.163 56 I HA -0.261 3.914 4.170 0.008 0.000 0.240 56 I C 2.556 178.742 176.117 0.116 0.000 1.081 56 I CA 1.325 62.646 61.300 0.035 0.000 1.353 56 I CB -0.586 37.425 38.000 0.017 0.000 1.054 56 I HN 0.230 nan 8.210 nan 0.000 0.407 57 A N 0.056 122.935 122.820 0.098 0.000 1.969 57 A HA -0.241 4.084 4.320 0.008 0.000 0.218 57 A C 2.270 179.915 177.584 0.102 0.000 1.169 57 A CA 1.692 53.783 52.037 0.089 0.000 0.635 57 A CB -0.593 18.444 19.000 0.063 0.000 0.810 57 A HN 0.494 nan 8.150 nan 0.000 0.445 58 E N -1.186 119.093 120.200 0.131 0.000 2.051 58 E HA -0.200 4.154 4.350 0.008 0.000 0.192 58 E C 1.623 178.288 176.600 0.110 0.000 0.991 58 E CA 1.341 57.806 56.400 0.108 0.000 0.799 58 E CB -0.238 29.547 29.700 0.142 0.000 0.748 58 E HN 0.549 nan 8.360 nan 0.000 0.449 59 F N 0.885 120.852 119.950 0.029 0.000 2.113 59 F HA -0.053 4.478 4.527 0.007 0.000 0.297 59 F C 2.669 178.535 175.800 0.111 0.000 1.103 59 F CA 1.400 59.483 58.000 0.139 0.000 1.248 59 F CB -0.417 38.722 39.000 0.231 0.000 0.999 59 F HN -0.052 nan 8.300 nan 0.000 0.475 60 R N 0.457 121.124 120.500 0.278 0.000 2.091 60 R HA -0.215 4.130 4.340 0.008 0.000 0.238 60 R C 2.401 178.742 176.300 0.069 0.000 1.136 60 R CA 1.844 58.041 56.100 0.163 0.000 0.959 60 R CB -0.239 30.131 30.300 0.116 0.000 0.856 60 R HN 0.209 nan 8.270 nan 0.000 0.437 61 K N 0.219 120.627 120.400 0.014 0.000 2.007 61 K HA -0.180 4.144 4.320 0.008 0.000 0.206 61 K C 2.186 178.702 176.600 -0.139 0.000 1.047 61 K CA 1.353 57.612 56.287 -0.047 0.000 0.937 61 K CB -0.142 32.332 32.500 -0.044 0.000 0.718 61 K HN 0.043 nan 8.250 nan 0.000 0.438 62 R N -0.628 119.692 120.500 -0.300 0.000 2.075 62 R HA -0.076 4.268 4.340 0.008 0.000 0.232 62 R C 1.623 177.551 176.300 -0.619 0.000 1.126 62 R CA 1.744 57.492 56.100 -0.585 0.000 0.963 62 R CB -0.086 29.621 30.300 -0.988 0.000 0.858 62 R HN 0.238 nan 8.270 nan 0.000 0.435 63 F N -1.258 118.643 119.950 -0.082 0.000 2.720 63 F HA 0.349 4.879 4.527 0.006 0.000 0.301 63 F C 1.363 177.149 175.800 -0.022 0.000 1.103 63 F CA 0.110 58.069 58.000 -0.068 0.000 1.291 63 F CB 0.855 39.798 39.000 -0.094 0.000 1.086 63 F HN 0.198 nan 8.300 nan 0.000 0.592 64 G N 1.613 110.478 108.800 0.108 0.000 2.283 64 G HA2 -0.335 3.630 3.960 0.008 0.000 0.280 64 G HA3 -0.335 3.630 3.960 0.008 0.000 0.280 64 G C 0.202 175.163 174.900 0.101 0.000 1.029 64 G CA 0.205 45.352 45.100 0.079 0.000 0.840 64 G HN 0.532 nan 8.290 nan 0.000 0.505 65 C N -1.365 118.025 119.300 0.150 0.000 2.349 65 C HA 0.938 5.403 4.460 0.008 0.000 0.361 65 C C 0.831 175.887 174.990 0.110 0.000 1.189 65 C CA -2.081 57.016 59.018 0.131 0.000 2.155 65 C CB 1.522 29.363 27.740 0.169 0.000 2.336 65 C HN 0.494 nan 8.230 nan 0.000 0.540 66 R N 1.214 121.762 120.500 0.080 0.000 2.490 66 R HA 0.536 4.880 4.340 0.008 0.000 0.278 66 R C -0.458 175.880 176.300 0.062 0.000 1.069 66 R CA -0.376 55.762 56.100 0.063 0.000 1.080 66 R CB 0.651 30.980 30.300 0.048 0.000 1.030 66 R HN 0.687 nan 8.270 nan 0.000 0.491 67 I N 4.395 124.990 120.570 0.042 0.000 2.418 67 I HA 0.357 4.531 4.170 0.008 0.000 0.287 67 I C 0.300 176.384 176.117 -0.054 0.000 1.008 67 I CA -0.708 60.592 61.300 0.000 0.000 1.104 67 I CB 1.455 39.459 38.000 0.006 0.000 1.264 67 I HN 0.404 nan 8.210 nan 0.000 0.438 68 I N 5.180 125.677 120.570 -0.122 0.000 2.315 68 I HA 0.370 4.545 4.170 0.008 0.000 0.291 68 I C 0.683 176.616 176.117 -0.307 0.000 1.006 68 I CA -0.578 60.598 61.300 -0.208 0.000 1.265 68 I CB 1.660 39.469 38.000 -0.317 0.000 1.387 68 I HN 0.618 nan 8.210 nan 0.000 0.475 69 A N 4.813 127.378 122.820 -0.427 0.000 2.376 69 A HA 0.154 4.479 4.320 0.008 0.000 0.298 69 A C -0.072 177.039 177.584 -0.788 0.000 1.271 69 A CA -0.314 51.212 52.037 -0.853 0.000 0.926 69 A CB -0.099 18.087 19.000 -1.356 0.000 1.141 69 A HN 0.680 nan 8.150 nan 0.000 0.539 70 D N 3.026 123.107 120.400 -0.531 0.000 2.517 70 D HA 0.213 4.858 4.640 0.008 0.000 0.220 70 D C -0.035 176.200 176.300 -0.108 0.000 1.158 70 D CA -0.015 53.820 54.000 -0.276 0.000 0.992 70 D CB -0.537 40.165 40.800 -0.163 0.000 1.058 70 D HN 0.540 nan 8.370 nan 0.000 0.516 71 F N 1.326 121.054 119.950 -0.371 0.000 2.653 71 F HA 0.222 4.753 4.527 0.007 0.000 0.304 71 F C 1.643 177.406 175.800 -0.062 0.000 1.092 71 F CA -0.584 57.120 58.000 -0.492 0.000 1.279 71 F CB 0.464 39.180 39.000 -0.472 0.000 1.044 71 F HN 0.391 nan 8.300 nan 0.000 0.564 72 A N 1.204 124.085 122.820 0.102 0.000 2.596 72 A HA -0.213 4.112 4.320 0.008 0.000 0.300 72 A C 0.219 177.943 177.584 0.233 0.000 1.495 72 A CA 0.130 52.223 52.037 0.093 0.000 0.769 72 A CB -2.618 16.496 19.000 0.190 0.000 1.047 72 A HN 0.116 nan 8.150 nan 0.000 0.436 73 V N -0.958 119.047 119.914 0.151 0.000 2.540 73 V HA 0.352 4.476 4.120 0.008 0.000 0.297 73 V C 1.087 177.241 176.094 0.101 0.000 1.024 73 V CA 1.238 63.625 62.300 0.144 0.000 1.105 73 V CB 1.049 32.927 31.823 0.091 0.000 0.938 73 V HN 1.697 nan 8.190 nan 0.000 0.482 74 A N 3.830 126.685 122.820 0.059 0.000 3.165 74 A HA 0.410 4.734 4.320 0.008 0.000 0.212 74 A C -0.251 177.285 177.584 -0.080 0.000 0.935 74 A CA -0.420 51.569 52.037 -0.080 0.000 1.100 74 A CB 0.028 18.992 19.000 -0.060 0.000 1.260 74 A HN 0.726 nan 8.150 nan 0.000 0.532 75 D N -0.005 120.365 120.400 -0.049 0.000 2.689 75 D HA 0.539 5.184 4.640 0.008 0.000 0.255 75 D C 0.375 176.652 176.300 -0.039 0.000 1.113 75 D CA -0.344 53.636 54.000 -0.033 0.000 1.115 75 D CB 1.686 42.479 40.800 -0.011 0.000 1.334 75 D HN 0.471 nan 8.370 nan 0.000 0.621 76 I N -1.842 118.713 120.570 -0.024 0.000 3.004 76 I HA 0.229 4.404 4.170 0.008 0.000 0.287 76 I C -1.827 174.282 176.117 -0.013 0.000 1.144 76 I CA -1.348 59.940 61.300 -0.019 0.000 1.353 76 I CB 0.442 38.435 38.000 -0.012 0.000 1.417 76 I HN 0.103 nan 8.210 nan 0.000 0.602 77 P HA -0.166 nan 4.420 nan 0.000 0.216 77 P C 1.114 178.415 177.300 0.003 0.000 1.153 77 P CA 1.649 64.748 63.100 -0.002 0.000 0.858 77 P CB 0.119 31.819 31.700 0.001 0.000 0.789 78 E N -1.464 118.738 120.200 0.002 0.000 2.110 78 E HA -0.109 4.245 4.350 0.008 0.000 0.193 78 E C 1.981 178.584 176.600 0.004 0.000 0.988 78 E CA 1.500 57.903 56.400 0.004 0.000 0.804 78 E CB -1.114 28.588 29.700 0.002 0.000 0.745 78 E HN 0.213 nan 8.360 nan 0.000 0.458 79 T N 0.609 115.163 114.554 0.000 0.000 2.851 79 T HA -0.053 4.301 4.350 0.008 0.000 0.262 79 T C 1.468 176.171 174.700 0.005 0.000 1.043 79 T CA 0.963 63.062 62.100 -0.001 0.000 1.140 79 T CB -0.224 68.640 68.868 -0.006 0.000 0.872 79 T HN 0.069 nan 8.240 nan 0.000 0.446 80 N N 1.342 120.045 118.700 0.005 0.000 2.104 80 N HA -0.121 4.624 4.740 0.008 0.000 0.190 80 N C 1.793 177.310 175.510 0.013 0.000 1.024 80 N CA 1.174 54.230 53.050 0.011 0.000 0.853 80 N CB -0.351 38.140 38.487 0.007 0.000 1.008 80 N HN 0.594 nan 8.380 nan 0.000 0.424 81 E N 0.937 121.147 120.200 0.017 0.000 2.085 81 E HA -0.198 4.157 4.350 0.008 0.000 0.194 81 E C 1.468 178.081 176.600 0.022 0.000 0.994 81 E CA 1.216 57.632 56.400 0.027 0.000 0.801 81 E CB 0.079 29.795 29.700 0.027 0.000 0.743 81 E HN 0.308 nan 8.360 nan 0.000 0.453 82 K N 0.177 120.586 120.400 0.015 0.000 2.057 82 K HA -0.104 4.221 4.320 0.008 0.000 0.206 82 K C 2.278 178.882 176.600 0.007 0.000 1.050 82 K CA 1.463 57.758 56.287 0.013 0.000 0.935 82 K CB -0.150 32.355 32.500 0.008 0.000 0.715 82 K HN 0.229 nan 8.250 nan 0.000 0.439 83 I N 0.910 121.485 120.570 0.008 0.000 2.163 83 I HA -0.388 3.787 4.170 0.008 0.000 0.243 83 I C 2.464 178.559 176.117 -0.036 0.000 1.085 83 I CA 1.085 62.398 61.300 0.021 0.000 1.347 83 I CB -0.469 37.565 38.000 0.057 0.000 1.044 83 I HN 0.265 nan 8.210 nan 0.000 0.408 84 C N 0.157 119.401 119.300 -0.093 0.000 2.432 84 C HA -0.161 4.303 4.460 0.008 0.000 0.277 84 C C 2.969 177.795 174.990 -0.274 0.000 1.249 84 C CA 0.827 59.662 59.018 -0.306 0.000 1.725 84 C CB -1.208 26.446 27.740 -0.144 0.000 2.028 84 C HN 0.446 nan 8.230 nan 0.000 0.477 85 R N 1.005 121.486 120.500 -0.031 0.000 2.083 85 R HA -0.141 4.203 4.340 0.008 0.000 0.237 85 R C 2.250 178.571 176.300 0.035 0.000 1.137 85 R CA 1.821 57.957 56.100 0.061 0.000 0.951 85 R CB -0.414 29.926 30.300 0.067 0.000 0.851 85 R HN 0.503 nan 8.270 nan 0.000 0.434 86 A N -0.533 122.291 122.820 0.008 0.000 1.933 86 A HA -0.120 4.204 4.320 0.008 0.000 0.218 86 A C 2.109 179.709 177.584 0.028 0.000 1.175 86 A CA 1.945 54.000 52.037 0.029 0.000 0.628 86 A CB -0.641 18.380 19.000 0.035 0.000 0.814 86 A HN 0.437 nan 8.150 nan 0.000 0.444 87 T N -0.504 114.016 114.554 -0.056 0.000 2.812 87 T HA -0.028 4.327 4.350 0.008 0.000 0.264 87 T C 1.465 176.108 174.700 -0.094 0.000 1.042 87 T CA 1.377 63.419 62.100 -0.096 0.000 1.140 87 T CB -0.372 68.333 68.868 -0.271 0.000 0.870 87 T HN 0.401 nan 8.240 nan 0.000 0.445 88 F N 1.750 121.715 119.950 0.026 0.000 2.186 88 F HA 0.152 4.684 4.527 0.008 0.000 0.299 88 F C 2.269 178.080 175.800 0.018 0.000 1.090 88 F CA 0.218 58.224 58.000 0.009 0.000 1.307 88 F CB -0.653 38.351 39.000 0.007 0.000 1.019 88 F HN 0.083 nan 8.300 nan 0.000 0.489 89 K N 0.766 121.277 120.400 0.185 0.000 2.152 89 K HA -0.140 4.185 4.320 0.008 0.000 0.206 89 K C 2.013 178.670 176.600 0.095 0.000 1.048 89 K CA 1.266 57.624 56.287 0.117 0.000 0.933 89 K CB -0.259 32.293 32.500 0.086 0.000 0.721 89 K HN 0.188 nan 8.250 nan 0.000 0.447 90 A N -0.126 122.749 122.820 0.092 0.000 2.209 90 A HA 0.149 4.473 4.320 0.008 0.000 0.212 90 A C 1.407 179.039 177.584 0.079 0.000 1.158 90 A CA 1.036 53.120 52.037 0.079 0.000 0.742 90 A CB -0.370 18.679 19.000 0.081 0.000 0.790 90 A HN 0.619 nan 8.150 nan 0.000 0.472 91 G N -2.473 106.387 108.800 0.101 0.000 2.184 91 G HA2 0.158 4.123 3.960 0.008 0.000 0.206 91 G HA3 0.158 4.123 3.960 0.008 0.000 0.206 91 G C 0.407 175.367 174.900 0.100 0.000 0.995 91 G CA 0.102 45.257 45.100 0.092 0.000 0.651 91 G HN 1.516 nan 8.290 nan 0.000 0.511 92 A N 0.355 123.246 122.820 0.118 0.000 2.498 92 A HA 0.515 4.840 4.320 0.008 0.000 0.239 92 A C 1.179 178.874 177.584 0.185 0.000 1.068 92 A CA 0.889 52.986 52.037 0.100 0.000 0.766 92 A CB 0.278 19.270 19.000 -0.012 0.000 1.003 92 A HN 0.239 nan 8.150 nan 0.000 0.497 93 D N 0.496 120.959 120.400 0.104 0.000 2.249 93 D HA 0.261 4.906 4.640 0.008 0.000 0.205 93 D C 0.682 177.058 176.300 0.127 0.000 0.962 93 D CA 1.722 55.768 54.000 0.077 0.000 0.860 93 D CB 0.281 41.111 40.800 0.051 0.000 0.955 93 D HN 0.712 nan 8.370 nan 0.000 0.505 94 A N 0.142 123.092 122.820 0.217 0.000 2.610 94 A HA 0.652 4.977 4.320 0.008 0.000 0.291 94 A C -1.623 176.088 177.584 0.211 0.000 1.086 94 A CA -0.596 51.632 52.037 0.319 0.000 0.677 94 A CB 1.782 21.011 19.000 0.382 0.000 1.278 94 A HN 0.070 nan 8.150 nan 0.000 0.414 95 I N 0.649 121.356 120.570 0.229 0.000 2.647 95 I HA 0.597 4.772 4.170 0.008 0.000 0.295 95 I C -1.372 174.764 176.117 0.032 0.000 1.078 95 I CA -1.171 60.099 61.300 -0.049 0.000 1.048 95 I CB 1.610 39.489 38.000 -0.201 0.000 1.239 95 I HN 0.623 nan 8.210 nan 0.000 0.421 96 I N 7.114 127.634 120.570 -0.084 0.000 2.365 96 I HA 0.376 4.550 4.170 0.008 0.000 0.291 96 I C -0.795 175.308 176.117 -0.023 0.000 1.004 96 I CA -0.604 60.684 61.300 -0.021 0.000 1.311 96 I CB 1.553 39.493 38.000 -0.100 0.000 1.401 96 I HN 0.189 nan 8.210 nan 0.000 0.491 97 V N 5.579 125.493 119.914 -0.000 0.000 2.588 97 V HA 0.308 4.433 4.120 0.008 0.000 0.304 97 V C -0.034 176.052 176.094 -0.014 0.000 1.042 97 V CA -0.836 61.466 62.300 0.003 0.000 0.877 97 V CB 1.730 33.566 31.823 0.021 0.000 0.996 97 V HN 0.564 nan 8.190 nan 0.000 0.425 98 H N 2.555 121.619 119.070 -0.011 0.000 2.732 98 H HA 0.168 4.728 4.556 0.008 0.000 0.351 98 H C 1.135 176.410 175.328 -0.087 0.000 1.090 98 H CA 0.994 57.024 56.048 -0.030 0.000 1.431 98 H CB 1.879 31.519 29.762 -0.202 0.000 1.447 98 H HN 0.849 nan 8.280 nan 0.000 0.582 99 G N 3.066 111.976 108.800 0.185 0.000 2.603 99 G HA2 -0.169 3.796 3.960 0.008 0.000 0.214 99 G HA3 -0.169 3.796 3.960 0.008 0.000 0.214 99 G C 1.441 176.395 174.900 0.090 0.000 1.140 99 G CA 0.063 45.232 45.100 0.115 0.000 0.800 99 G HN 0.658 nan 8.290 nan 0.000 0.533 100 F N 1.633 121.666 119.950 0.138 0.000 2.269 100 F HA 0.121 4.653 4.527 0.007 0.000 0.301 100 F C -0.584 175.235 175.800 0.032 0.000 1.082 100 F CA 0.101 58.140 58.000 0.065 0.000 1.360 100 F CB -1.263 37.753 39.000 0.027 0.000 1.041 100 F HN 0.030 nan 8.300 nan 0.000 0.512 101 P HA 0.187 nan 4.420 nan 0.000 0.234 101 P C 0.599 177.860 177.300 -0.065 0.000 1.167 101 P CA 1.334 64.294 63.100 -0.234 0.000 0.763 101 P CB -0.123 31.381 31.700 -0.326 0.000 0.835 102 G N -0.995 107.790 108.800 -0.024 0.000 2.655 102 G HA2 0.001 3.966 3.960 0.008 0.000 0.680 102 G HA3 0.001 3.966 3.960 0.008 0.000 0.680 102 G C 0.792 175.696 174.900 0.006 0.000 1.302 102 G CA -0.443 44.666 45.100 0.014 0.000 0.872 102 G HN 0.120 nan 8.290 nan 0.000 0.540 103 A N -0.537 122.294 122.820 0.018 0.000 1.968 103 A HA 0.135 4.459 4.320 0.008 0.000 0.217 103 A C 2.124 179.715 177.584 0.010 0.000 1.169 103 A CA 2.437 54.485 52.037 0.019 0.000 0.638 103 A CB -0.531 18.484 19.000 0.024 0.000 0.812 103 A HN 1.333 nan 8.150 nan 0.000 0.446 104 D N -0.102 120.302 120.400 0.006 0.000 2.117 104 D HA -0.098 4.547 4.640 0.008 0.000 0.198 104 D C 1.813 178.112 176.300 -0.001 0.000 0.982 104 D CA 1.649 55.651 54.000 0.004 0.000 0.828 104 D CB -0.927 39.875 40.800 0.004 0.000 0.967 104 D HN 0.275 nan 8.370 nan 0.000 0.464 105 S N -0.232 115.461 115.700 -0.011 0.000 2.382 105 S HA -0.072 4.402 4.470 0.008 0.000 0.228 105 S C 2.222 176.816 174.600 -0.011 0.000 1.027 105 S CA 0.878 59.066 58.200 -0.020 0.000 0.991 105 S CB -0.232 62.937 63.200 -0.051 0.000 0.823 105 S HN 0.198 nan 8.310 nan 0.000 0.469 106 V N 1.845 121.755 119.914 -0.007 0.000 2.379 106 V HA -0.096 4.029 4.120 0.008 0.000 0.245 106 V C 2.474 178.573 176.094 0.008 0.000 1.044 106 V CA 1.692 63.993 62.300 0.001 0.000 1.036 106 V CB -0.591 31.234 31.823 0.004 0.000 0.664 106 V HN 0.278 nan 8.190 nan 0.000 0.453 107 R N 1.391 121.896 120.500 0.009 0.000 2.105 107 R HA -0.103 4.241 4.340 0.008 0.000 0.239 107 R C 2.104 178.415 176.300 0.019 0.000 1.135 107 R CA 1.884 57.992 56.100 0.012 0.000 0.967 107 R CB -0.999 29.308 30.300 0.011 0.000 0.861 107 R HN 0.440 nan 8.270 nan 0.000 0.442 108 A N -0.291 122.540 122.820 0.018 0.000 1.908 108 A HA -0.193 4.131 4.320 0.008 0.000 0.218 108 A C 2.527 180.137 177.584 0.043 0.000 1.181 108 A CA 1.734 53.786 52.037 0.025 0.000 0.627 108 A CB -1.101 17.910 19.000 0.018 0.000 0.818 108 A HN 0.558 nan 8.150 nan 0.000 0.445 109 C N -0.823 118.503 119.300 0.044 0.000 2.446 109 C HA 0.001 4.465 4.460 0.008 0.000 0.277 109 C C 2.617 177.669 174.990 0.103 0.000 1.275 109 C CA 0.849 59.913 59.018 0.076 0.000 1.727 109 C CB -1.572 26.204 27.740 0.060 0.000 2.010 109 C HN 0.622 nan 8.230 nan 0.000 0.486 110 L N 1.422 122.679 121.223 0.056 0.000 2.042 110 L HA -0.175 4.169 4.340 0.008 0.000 0.210 110 L C 2.380 179.273 176.870 0.039 0.000 1.076 110 L CA 1.405 56.267 54.840 0.037 0.000 0.749 110 L CB -0.798 41.266 42.059 0.007 0.000 0.893 110 L HN 0.400 nan 8.230 nan 0.000 0.432 111 N N -0.196 118.528 118.700 0.040 0.000 2.104 111 N HA -0.147 4.598 4.740 0.008 0.000 0.190 111 N C 1.876 177.418 175.510 0.054 0.000 1.024 111 N CA 1.344 54.415 53.050 0.035 0.000 0.853 111 N CB -0.533 37.973 38.487 0.031 0.000 1.008 111 N HN 0.126 nan 8.380 nan 0.000 0.424 112 V N 1.438 121.411 119.914 0.099 0.000 2.358 112 V HA -0.143 3.981 4.120 0.008 0.000 0.246 112 V C 2.419 178.604 176.094 0.150 0.000 1.047 112 V CA 1.649 64.041 62.300 0.152 0.000 1.035 112 V CB -1.035 30.917 31.823 0.214 0.000 0.658 112 V HN 0.283 nan 8.190 nan 0.000 0.452 113 A N -0.210 122.705 122.820 0.157 0.000 1.940 113 A HA -0.300 4.025 4.320 0.008 0.000 0.219 113 A C 2.299 179.799 177.584 -0.140 0.000 1.176 113 A CA 2.145 54.126 52.037 -0.093 0.000 0.631 113 A CB -0.509 18.481 19.000 -0.017 0.000 0.814 113 A HN 0.647 nan 8.150 nan 0.000 0.446 114 E N -0.187 119.981 120.200 -0.054 0.000 2.072 114 E HA -0.213 4.142 4.350 0.008 0.000 0.191 114 E C 1.882 178.449 176.600 -0.053 0.000 0.985 114 E CA 1.266 57.632 56.400 -0.056 0.000 0.801 114 E CB -0.155 29.528 29.700 -0.028 0.000 0.750 114 E HN 0.743 nan 8.360 nan 0.000 0.452 115 E N -0.353 119.831 120.200 -0.026 0.000 2.153 115 E HA -0.151 4.204 4.350 0.008 0.000 0.194 115 E C 1.681 178.260 176.600 -0.036 0.000 0.988 115 E CA 1.169 57.560 56.400 -0.015 0.000 0.811 115 E CB 0.035 29.746 29.700 0.019 0.000 0.746 115 E HN 0.396 nan 8.360 nan 0.000 0.466 116 M N -1.034 118.518 119.600 -0.079 0.000 2.333 116 M HA 0.207 4.692 4.480 0.008 0.000 0.257 116 M C 0.724 176.907 176.300 -0.194 0.000 1.078 116 M CA 0.242 55.474 55.300 -0.112 0.000 1.005 116 M CB 1.370 33.921 32.600 -0.082 0.000 1.444 116 M HN 0.174 nan 8.290 nan 0.000 0.496 117 G N 2.191 110.876 108.800 -0.192 0.000 2.198 117 G HA2 -0.205 3.760 3.960 0.008 0.000 0.257 117 G HA3 -0.205 3.760 3.960 0.008 0.000 0.257 117 G C -0.045 174.699 174.900 -0.261 0.000 1.042 117 G CA 0.025 45.017 45.100 -0.179 0.000 0.791 117 G HN 0.361 nan 8.290 nan 0.000 0.502 118 R N -0.528 119.717 120.500 -0.425 0.000 3.084 118 R HA 0.758 5.103 4.340 0.008 0.000 0.234 118 R C -0.025 176.073 176.300 -0.337 0.000 1.433 118 R CA -0.728 55.060 56.100 -0.519 0.000 1.053 118 R CB 0.626 30.174 30.300 -1.254 0.000 1.449 118 R HN 0.429 nan 8.270 nan 0.000 0.505 119 E N 0.237 120.320 120.200 -0.195 0.000 2.288 119 E HA 0.469 4.824 4.350 0.008 0.000 0.268 119 E C -1.005 175.670 176.600 0.126 0.000 0.885 119 E CA -0.951 55.424 56.400 -0.042 0.000 0.767 119 E CB 2.848 32.535 29.700 -0.021 0.000 1.220 119 E HN 0.033 nan 8.360 nan 0.000 0.427 120 V N 2.725 122.666 119.914 0.045 0.000 2.459 120 V HA 0.353 4.478 4.120 0.008 0.000 0.295 120 V C -0.961 175.105 176.094 -0.047 0.000 1.029 120 V CA -0.599 61.757 62.300 0.095 0.000 0.874 120 V CB 0.689 32.535 31.823 0.038 0.000 0.985 120 V HN 0.510 nan 8.190 nan 0.000 0.438 121 F N 4.627 124.551 119.950 -0.042 0.000 2.415 121 F HA 0.537 5.069 4.527 0.009 0.000 0.348 121 F C -0.061 175.670 175.800 -0.115 0.000 1.119 121 F CA -0.638 57.313 58.000 -0.081 0.000 1.069 121 F CB 1.639 40.623 39.000 -0.027 0.000 1.124 121 F HN 0.283 nan 8.300 nan 0.000 0.472 122 L N 5.693 126.863 121.223 -0.088 0.000 2.260 122 L HA 0.435 4.780 4.340 0.008 0.000 0.289 122 L C -0.836 176.081 176.870 0.078 0.000 1.057 122 L CA -0.628 54.182 54.840 -0.050 0.000 0.811 122 L CB 0.570 42.527 42.059 -0.170 0.000 1.184 122 L HN 0.509 nan 8.230 nan 0.000 0.429 123 L N 5.109 126.370 121.223 0.063 0.000 2.369 123 L HA 0.300 4.644 4.340 0.008 0.000 0.279 123 L C 1.170 178.143 176.870 0.172 0.000 1.108 123 L CA 1.055 55.937 54.840 0.070 0.000 0.852 123 L CB 0.776 42.760 42.059 -0.125 0.000 1.169 123 L HN 0.920 nan 8.230 nan 0.000 0.452 124 T N 0.873 115.544 114.554 0.195 0.000 3.045 124 T HA 0.213 4.567 4.350 0.008 0.000 0.239 124 T C 0.486 175.296 174.700 0.183 0.000 1.008 124 T CA 0.103 62.327 62.100 0.206 0.000 1.143 124 T CB -0.039 68.946 68.868 0.195 0.000 0.894 124 T HN 0.567 nan 8.240 nan 0.000 0.451 125 E N 0.103 120.391 120.200 0.147 0.000 2.292 125 E HA 0.529 4.883 4.350 0.008 0.000 0.272 125 E C -1.121 175.558 176.600 0.132 0.000 0.881 125 E CA -0.726 55.747 56.400 0.122 0.000 0.754 125 E CB 1.955 31.691 29.700 0.060 0.000 1.201 125 E HN 0.310 nan 8.360 nan 0.000 0.425 126 M N 1.649 121.347 119.600 0.163 0.000 2.283 126 M HA 0.158 4.643 4.480 0.008 0.000 0.314 126 M C 1.231 177.617 176.300 0.144 0.000 1.153 126 M CA -0.119 55.310 55.300 0.215 0.000 1.084 126 M CB 1.316 34.155 32.600 0.399 0.000 1.468 126 M HN 0.670 nan 8.290 nan 0.000 0.474 127 S N -1.289 114.531 115.700 0.199 0.000 2.503 127 S HA 0.020 4.495 4.470 0.008 0.000 0.217 127 S C 0.555 175.219 174.600 0.107 0.000 0.999 127 S CA -0.220 58.050 58.200 0.116 0.000 0.914 127 S CB -0.414 62.847 63.200 0.101 0.000 0.782 127 S HN 0.771 nan 8.310 nan 0.000 0.520 128 H N 0.826 119.912 119.070 0.028 0.000 2.508 128 H HA 0.453 5.014 4.556 0.008 0.000 0.358 128 H C -2.386 172.945 175.328 0.005 0.000 1.212 128 H CA -1.932 54.127 56.048 0.019 0.000 1.356 128 H CB -0.378 29.402 29.762 0.029 0.000 1.525 128 H HN -0.109 nan 8.280 nan 0.000 0.578 129 P HA -0.096 nan 4.420 nan 0.000 0.216 129 P C 1.677 178.820 177.300 -0.262 0.000 1.150 129 P CA 2.314 65.325 63.100 -0.149 0.000 0.843 129 P CB -0.362 31.310 31.700 -0.046 0.000 0.787 130 G N -0.220 108.402 108.800 -0.297 0.000 2.509 130 G HA2 -0.171 3.793 3.960 0.008 0.000 0.218 130 G HA3 -0.171 3.793 3.960 0.008 0.000 0.218 130 G C 1.549 176.233 174.900 -0.360 0.000 1.124 130 G CA 0.638 45.604 45.100 -0.223 0.000 0.776 130 G HN 0.328 nan 8.290 nan 0.000 0.547 131 A N 0.846 123.243 122.820 -0.704 0.000 2.076 131 A HA -0.028 4.296 4.320 0.008 0.000 0.220 131 A C 2.071 179.523 177.584 -0.220 0.000 1.160 131 A CA 1.619 53.433 52.037 -0.372 0.000 0.653 131 A CB -0.258 18.547 19.000 -0.325 0.000 0.801 131 A HN 0.484 nan 8.150 nan 0.000 0.455 132 E N -0.734 119.322 120.200 -0.241 0.000 2.274 132 E HA -0.115 4.240 4.350 0.008 0.000 0.194 132 E C 1.894 178.341 176.600 -0.254 0.000 0.996 132 E CA 0.926 57.210 56.400 -0.194 0.000 0.840 132 E CB -0.218 29.381 29.700 -0.169 0.000 0.772 132 E HN 0.710 nan 8.360 nan 0.000 0.491 133 M N -0.789 118.586 119.600 -0.374 0.000 2.099 133 M HA -0.093 4.391 4.480 0.008 0.000 0.262 133 M C 1.204 176.964 176.300 -0.899 0.000 1.067 133 M CA 1.809 56.675 55.300 -0.723 0.000 1.124 133 M CB 0.040 32.043 32.600 -0.994 0.000 1.353 133 M HN 0.118 nan 8.290 nan 0.000 0.410 134 F N -2.098 117.801 119.950 -0.084 0.000 2.570 134 F HA 0.243 4.775 4.527 0.007 0.000 0.290 134 F C 1.829 177.579 175.800 -0.083 0.000 0.910 134 F CA -0.313 57.634 58.000 -0.089 0.000 1.119 134 F CB 0.091 39.014 39.000 -0.129 0.000 0.922 134 F HN -0.137 nan 8.300 nan 0.000 0.703 135 I N 0.616 121.224 120.570 0.063 0.000 2.286 135 I HA -0.244 3.931 4.170 0.008 0.000 0.245 135 I C 2.538 178.682 176.117 0.045 0.000 1.104 135 I CA 1.410 62.740 61.300 0.050 0.000 1.397 135 I CB -0.344 37.690 38.000 0.056 0.000 1.072 135 I HN 0.235 nan 8.210 nan 0.000 0.417 136 Q N 1.143 120.940 119.800 -0.004 0.000 2.096 136 Q HA -0.197 4.147 4.340 0.008 0.000 0.204 136 Q C 2.169 178.170 176.000 0.002 0.000 0.982 136 Q CA 2.010 57.806 55.803 -0.012 0.000 0.850 136 Q CB -0.322 28.384 28.738 -0.052 0.000 0.901 136 Q HN 0.549 nan 8.270 nan 0.000 0.422 137 G N -0.509 108.292 108.800 0.002 0.000 2.509 137 G HA2 -0.103 3.862 3.960 0.008 0.000 0.218 137 G HA3 -0.103 3.862 3.960 0.008 0.000 0.218 137 G C 1.156 176.078 174.900 0.036 0.000 1.124 137 G CA 0.665 45.774 45.100 0.014 0.000 0.776 137 G HN 0.463 nan 8.290 nan 0.000 0.547 138 A N 0.070 122.925 122.820 0.058 0.000 2.252 138 A HA 0.693 5.018 4.320 0.008 0.000 0.213 138 A C 2.451 180.084 177.584 0.081 0.000 1.188 138 A CA 1.184 53.267 52.037 0.076 0.000 0.863 138 A CB -0.070 18.994 19.000 0.106 0.000 0.893 138 A HN 0.453 nan 8.150 nan 0.000 0.495 139 A N 0.675 123.537 122.820 0.071 0.000 1.930 139 A HA -0.141 4.183 4.320 0.008 0.000 0.217 139 A C 1.656 179.275 177.584 0.059 0.000 1.175 139 A CA 1.858 53.943 52.037 0.080 0.000 0.627 139 A CB -0.445 18.593 19.000 0.063 0.000 0.815 139 A HN 0.382 nan 8.150 nan 0.000 0.443 140 D N -0.099 120.320 120.400 0.031 0.000 2.117 140 D HA -0.122 4.523 4.640 0.008 0.000 0.197 140 D C 1.927 178.245 176.300 0.030 0.000 0.987 140 D CA 1.231 55.239 54.000 0.014 0.000 0.829 140 D CB -0.212 40.587 40.800 -0.001 0.000 0.961 140 D HN 0.416 nan 8.370 nan 0.000 0.460 141 E N 0.167 120.393 120.200 0.043 0.000 2.106 141 E HA -0.060 4.295 4.350 0.008 0.000 0.192 141 E C 2.460 179.105 176.600 0.074 0.000 0.984 141 E CA 0.182 56.613 56.400 0.051 0.000 0.806 141 E CB -0.097 29.634 29.700 0.052 0.000 0.750 141 E HN 0.398 nan 8.360 nan 0.000 0.458 142 I N 1.138 121.765 120.570 0.096 0.000 2.226 142 I HA -0.263 3.911 4.170 0.008 0.000 0.245 142 I C 2.476 178.679 176.117 0.142 0.000 1.100 142 I CA 1.107 62.484 61.300 0.128 0.000 1.374 142 I CB -0.286 37.813 38.000 0.165 0.000 1.057 142 I HN -0.002 nan 8.210 nan 0.000 0.413 143 A N 0.769 123.661 122.820 0.120 0.000 1.902 143 A HA -0.193 4.132 4.320 0.008 0.000 0.217 143 A C 2.394 180.032 177.584 0.090 0.000 1.181 143 A CA 1.408 53.512 52.037 0.113 0.000 0.623 143 A CB -0.530 18.464 19.000 -0.011 0.000 0.818 143 A HN 0.310 nan 8.150 nan 0.000 0.443 144 R N -1.241 119.291 120.500 0.054 0.000 2.096 144 R HA -0.090 4.255 4.340 0.008 0.000 0.235 144 R C 2.334 178.677 176.300 0.071 0.000 1.127 144 R CA 1.481 57.607 56.100 0.045 0.000 0.968 144 R CB -0.447 29.870 30.300 0.029 0.000 0.861 144 R HN 0.705 nan 8.270 nan 0.000 0.440 145 M N 0.389 120.038 119.600 0.083 0.000 2.080 145 M HA -0.128 4.356 4.480 0.008 0.000 0.260 145 M C 2.089 178.450 176.300 0.103 0.000 1.068 145 M CA 2.206 57.556 55.300 0.082 0.000 1.109 145 M CB -0.469 32.178 32.600 0.080 0.000 1.342 145 M HN 0.239 nan 8.290 nan 0.000 0.405 146 G N -0.138 108.760 108.800 0.162 0.000 2.476 146 G HA2 -0.221 3.744 3.960 0.008 0.000 0.218 146 G HA3 -0.221 3.744 3.960 0.008 0.000 0.218 146 G C 1.333 176.360 174.900 0.212 0.000 1.164 146 G CA 1.276 46.502 45.100 0.209 0.000 0.768 146 G HN 0.423 nan 8.290 nan 0.000 0.560 147 V N 1.353 121.397 119.914 0.217 0.000 2.295 147 V HA -0.164 3.961 4.120 0.008 0.000 0.246 147 V C 2.563 178.711 176.094 0.091 0.000 1.049 147 V CA 2.222 64.613 62.300 0.151 0.000 1.024 147 V CB -0.452 31.417 31.823 0.077 0.000 0.648 147 V HN 0.279 nan 8.190 nan 0.000 0.447 148 D N 0.042 120.485 120.400 0.072 0.000 2.178 148 D HA -0.096 4.548 4.640 0.008 0.000 0.201 148 D C 1.918 178.243 176.300 0.042 0.000 0.980 148 D CA 1.111 55.140 54.000 0.048 0.000 0.842 148 D CB -0.156 40.669 40.800 0.042 0.000 0.948 148 D HN 0.369 nan 8.370 nan 0.000 0.472 149 L N -0.765 120.486 121.223 0.047 0.000 2.554 149 L HA 0.155 4.500 4.340 0.008 0.000 0.226 149 L C 1.476 178.358 176.870 0.020 0.000 1.137 149 L CA 0.444 55.302 54.840 0.029 0.000 0.863 149 L CB -0.060 42.013 42.059 0.023 0.000 0.985 149 L HN 0.114 nan 8.230 nan 0.000 0.451 150 G N 0.083 108.904 108.800 0.035 0.000 2.132 150 G HA2 -0.242 3.723 3.960 0.008 0.000 0.234 150 G HA3 -0.242 3.723 3.960 0.008 0.000 0.234 150 G C 0.249 175.150 174.900 0.002 0.000 0.989 150 G CA -0.006 45.109 45.100 0.024 0.000 0.676 150 G HN 0.082 nan 8.290 nan 0.000 0.522 151 V N 0.744 120.652 119.914 -0.010 0.000 2.673 151 V HA 0.273 4.397 4.120 0.008 0.000 0.303 151 V C 1.284 177.325 176.094 -0.088 0.000 1.046 151 V CA 0.696 62.911 62.300 -0.142 0.000 1.126 151 V CB 1.430 33.074 31.823 -0.300 0.000 0.934 151 V HN 0.262 nan 8.190 nan 0.000 0.487 152 K N 2.400 122.697 120.400 -0.171 0.000 2.402 152 K HA 0.298 4.623 4.320 0.008 0.000 0.203 152 K C -0.075 176.484 176.600 -0.068 0.000 1.077 152 K CA 0.053 56.327 56.287 -0.020 0.000 1.051 152 K CB 0.418 32.897 32.500 -0.034 0.000 0.907 152 K HN 0.582 nan 8.250 nan 0.000 0.554 153 N N 0.458 118.892 118.700 -0.444 0.000 2.295 153 N HA 0.316 5.061 4.740 0.008 0.000 0.293 153 N C -1.221 173.927 175.510 -0.603 0.000 1.040 153 N CA -0.362 52.369 53.050 -0.532 0.000 0.840 153 N CB 1.631 39.323 38.487 -1.325 0.000 1.468 153 N HN -0.141 nan 8.380 nan 0.000 0.478 154 Y N -0.477 119.811 120.300 -0.021 0.000 2.581 154 Y HA 0.548 5.103 4.550 0.008 0.000 0.345 154 Y C -0.218 175.789 175.900 0.178 0.000 1.036 154 Y CA -0.879 57.274 58.100 0.089 0.000 1.042 154 Y CB 1.835 40.317 38.460 0.037 0.000 1.289 154 Y HN 0.083 nan 8.280 nan 0.000 0.471 155 V N 1.264 121.356 119.914 0.297 0.000 2.588 155 V HA 0.955 5.079 4.120 0.008 0.000 0.304 155 V C -0.116 176.064 176.094 0.143 0.000 1.042 155 V CA -0.532 61.877 62.300 0.182 0.000 0.877 155 V CB 1.405 33.300 31.823 0.120 0.000 0.996 155 V HN 0.952 nan 8.190 nan 0.000 0.425 156 G N 3.995 112.852 108.800 0.095 0.000 2.708 156 G HA2 0.782 4.747 3.960 0.008 0.000 0.289 156 G HA3 0.782 4.747 3.960 0.008 0.000 0.289 156 G C -3.391 171.539 174.900 0.050 0.000 1.416 156 G CA -1.355 43.788 45.100 0.071 0.000 0.829 156 G HN 0.480 nan 8.290 nan 0.000 0.480 157 P HA 0.211 nan 4.420 nan 0.000 0.293 157 P C 0.642 177.959 177.300 0.029 0.000 1.300 157 P CA -0.104 63.018 63.100 0.036 0.000 0.792 157 P CB 2.137 33.854 31.700 0.029 0.000 0.925 158 S N 3.101 118.822 115.700 0.035 0.000 2.399 158 S HA -0.117 4.357 4.470 0.008 0.000 0.231 158 S C 1.635 176.254 174.600 0.031 0.000 1.022 158 S CA 2.168 60.391 58.200 0.038 0.000 0.983 158 S CB -1.022 62.197 63.200 0.031 0.000 0.803 158 S HN 0.620 nan 8.310 nan 0.000 0.480 159 T N -0.576 113.992 114.554 0.022 0.000 3.051 159 T HA 0.119 4.474 4.350 0.008 0.000 0.269 159 T C 0.809 175.510 174.700 0.001 0.000 1.127 159 T CA 0.348 62.456 62.100 0.013 0.000 1.107 159 T CB -0.280 68.596 68.868 0.012 0.000 0.898 159 T HN 0.352 nan 8.240 nan 0.000 0.517 160 R N 1.044 121.541 120.500 -0.005 0.000 2.639 160 R HA 0.270 4.615 4.340 0.008 0.000 0.273 160 R C -2.577 173.696 176.300 -0.045 0.000 1.732 160 R CA -1.672 54.413 56.100 -0.026 0.000 1.586 160 R CB 1.367 31.643 30.300 -0.040 0.000 1.263 160 R HN 0.158 nan 8.270 nan 0.000 0.615 161 P HA -0.223 nan 4.420 nan 0.000 0.220 161 P C 1.294 178.444 177.300 -0.250 0.000 1.148 161 P CA 1.019 64.099 63.100 -0.032 0.000 0.803 161 P CB 0.331 32.116 31.700 0.142 0.000 0.782 162 E N 0.198 120.298 120.200 -0.166 0.000 2.150 162 E HA -0.186 4.169 4.350 0.008 0.000 0.193 162 E C 1.660 178.118 176.600 -0.236 0.000 0.985 162 E CA 1.191 57.465 56.400 -0.211 0.000 0.814 162 E CB -0.588 29.048 29.700 -0.108 0.000 0.752 162 E HN 0.159 nan 8.360 nan 0.000 0.466 163 R N 0.222 120.617 120.500 -0.175 0.000 2.093 163 R HA 0.063 4.407 4.340 0.008 0.000 0.224 163 R C 2.484 178.672 176.300 -0.186 0.000 1.101 163 R CA 0.477 56.490 56.100 -0.145 0.000 0.979 163 R CB -0.998 29.251 30.300 -0.085 0.000 0.877 163 R HN 0.220 nan 8.270 nan 0.000 0.441 164 L N 1.088 122.181 121.223 -0.218 0.000 2.042 164 L HA -0.136 4.208 4.340 0.008 0.000 0.210 164 L C 2.447 179.070 176.870 -0.412 0.000 1.076 164 L CA 1.744 56.451 54.840 -0.221 0.000 0.749 164 L CB -0.813 41.175 42.059 -0.118 0.000 0.893 164 L HN 0.114 nan 8.230 nan 0.000 0.432 165 S N -0.916 114.273 115.700 -0.851 0.000 2.356 165 S HA -0.263 4.211 4.470 0.008 0.000 0.223 165 S C 2.278 176.666 174.600 -0.354 0.000 1.032 165 S CA 1.434 59.075 58.200 -0.932 0.000 1.005 165 S CB -0.310 62.229 63.200 -1.102 0.000 0.867 165 S HN 0.458 nan 8.310 nan 0.000 0.449 166 R N 0.937 121.275 120.500 -0.270 0.000 2.096 166 R HA 0.096 4.441 4.340 0.008 0.000 0.235 166 R C 2.111 178.334 176.300 -0.129 0.000 1.127 166 R CA 1.582 57.590 56.100 -0.155 0.000 0.968 166 R CB -0.921 29.306 30.300 -0.122 0.000 0.861 166 R HN 0.531 nan 8.270 nan 0.000 0.440 167 L N -0.250 120.890 121.223 -0.140 0.000 2.109 167 L HA -0.012 4.332 4.340 0.008 0.000 0.207 167 L C 2.530 179.311 176.870 -0.150 0.000 1.086 167 L CA 1.298 56.061 54.840 -0.128 0.000 0.760 167 L CB -0.420 41.582 42.059 -0.095 0.000 0.910 167 L HN 0.130 nan 8.230 nan 0.000 0.437 168 R N 0.918 121.350 120.500 -0.114 0.000 2.081 168 R HA -0.228 4.117 4.340 0.008 0.000 0.235 168 R C 2.076 178.339 176.300 -0.062 0.000 1.131 168 R CA 1.890 57.952 56.100 -0.064 0.000 0.960 168 R CB -0.444 29.883 30.300 0.045 0.000 0.856 168 R HN 0.444 nan 8.270 nan 0.000 0.436 169 E N -0.208 119.954 120.200 -0.063 0.000 2.085 169 E HA -0.199 4.156 4.350 0.008 0.000 0.194 169 E C 1.839 178.401 176.600 -0.063 0.000 0.994 169 E CA 1.822 58.194 56.400 -0.048 0.000 0.801 169 E CB -0.166 29.506 29.700 -0.048 0.000 0.743 169 E HN 0.506 nan 8.360 nan 0.000 0.453 170 I N 1.300 121.814 120.570 -0.093 0.000 2.233 170 I HA -0.202 3.972 4.170 0.008 0.000 0.243 170 I C 2.560 178.596 176.117 -0.135 0.000 1.093 170 I CA 1.023 62.263 61.300 -0.099 0.000 1.380 170 I CB -0.276 37.661 38.000 -0.104 0.000 1.067 170 I HN 0.315 nan 8.210 nan 0.000 0.413 171 I N -1.080 119.355 120.570 -0.225 0.000 3.251 171 I HA 0.317 4.492 4.170 0.008 0.000 0.277 171 I C 1.078 177.117 176.117 -0.129 0.000 1.268 171 I CA 0.401 61.522 61.300 -0.299 0.000 1.449 171 I CB -0.818 36.752 38.000 -0.718 0.000 1.083 171 I HN 0.247 nan 8.210 nan 0.000 0.464 172 G N 1.689 110.442 108.800 -0.078 0.000 2.795 172 G HA2 -0.209 3.756 3.960 0.008 0.000 0.664 172 G HA3 -0.209 3.756 3.960 0.008 0.000 0.664 172 G C 0.041 174.942 174.900 0.001 0.000 1.381 172 G CA 0.015 45.101 45.100 -0.024 0.000 0.853 172 G HN 0.310 nan 8.290 nan 0.000 0.545 173 Q N 0.024 119.837 119.800 0.021 0.000 2.389 173 Q HA 0.007 4.352 4.340 0.008 0.000 0.204 173 Q C 2.128 178.163 176.000 0.057 0.000 0.944 173 Q CA 1.953 57.779 55.803 0.039 0.000 0.908 173 Q CB -0.039 28.721 28.738 0.035 0.000 1.002 173 Q HN 0.840 nan 8.270 nan 0.000 0.493 174 D N -0.204 120.228 120.400 0.053 0.000 2.249 174 D HA -0.022 4.623 4.640 0.008 0.000 0.205 174 D C 0.439 176.799 176.300 0.101 0.000 0.962 174 D CA 0.176 54.215 54.000 0.066 0.000 0.860 174 D CB -0.188 40.640 40.800 0.047 0.000 0.955 174 D HN -0.207 nan 8.370 nan 0.000 0.505 175 S N -0.320 115.446 115.700 0.110 0.000 2.579 175 S HA 0.256 4.731 4.470 0.008 0.000 0.275 175 S C -0.418 174.327 174.600 0.240 0.000 1.345 175 S CA -0.628 57.682 58.200 0.184 0.000 1.031 175 S CB 0.369 63.680 63.200 0.185 0.000 0.892 175 S HN 0.252 nan 8.310 nan 0.000 0.529 176 F N 2.774 122.785 119.950 0.101 0.000 2.420 176 F HA 0.644 5.175 4.527 0.007 0.000 0.342 176 F C -0.784 175.123 175.800 0.177 0.000 1.113 176 F CA -1.176 56.882 58.000 0.097 0.000 1.059 176 F CB 0.837 39.858 39.000 0.035 0.000 1.128 176 F HN 0.330 nan 8.300 nan 0.000 0.475 177 L N 8.834 129.856 121.223 -0.334 0.000 2.406 177 L HA 0.602 4.946 4.340 0.008 0.000 0.272 177 L C -1.162 175.518 176.870 -0.317 0.000 0.980 177 L CA -0.691 54.059 54.840 -0.149 0.000 0.831 177 L CB 1.354 43.396 42.059 -0.029 0.000 1.253 177 L HN 0.598 nan 8.230 nan 0.000 0.406 178 I N 0.926 121.412 120.570 -0.140 0.000 2.750 178 I HA 0.843 5.018 4.170 0.008 0.000 0.308 178 I C -0.656 175.446 176.117 -0.024 0.000 1.016 178 I CA -0.550 60.675 61.300 -0.124 0.000 1.098 178 I CB 2.216 40.154 38.000 -0.103 0.000 1.279 178 I HN 0.628 nan 8.210 nan 0.000 0.454 179 S N 5.364 121.050 115.700 -0.023 0.000 2.736 179 S HA 0.627 5.102 4.470 0.008 0.000 0.285 179 S C -2.815 171.789 174.600 0.007 0.000 1.163 179 S CA -1.040 57.165 58.200 0.007 0.000 1.025 179 S CB 1.607 64.821 63.200 0.022 0.000 1.030 179 S HN 0.653 nan 8.310 nan 0.000 0.486 180 P HA 0.599 nan 4.420 nan 0.000 0.284 180 P C 0.543 177.859 177.300 0.026 0.000 1.287 180 P CA 0.141 63.250 63.100 0.015 0.000 0.824 180 P CB 1.013 32.723 31.700 0.017 0.000 1.180 181 G N -1.518 107.295 108.800 0.023 0.000 2.148 181 G HA2 -0.135 3.829 3.960 0.008 0.000 0.203 181 G HA3 -0.135 3.829 3.960 0.008 0.000 0.203 181 G C -0.327 174.580 174.900 0.011 0.000 0.993 181 G CA -0.252 44.863 45.100 0.024 0.000 0.661 181 G HN 0.484 nan 8.290 nan 0.000 0.518 182 V N 0.633 120.549 119.914 0.003 0.000 2.498 182 V HA 0.689 4.813 4.120 0.008 0.000 0.279 182 V C 1.561 177.642 176.094 -0.021 0.000 1.048 182 V CA 1.260 63.556 62.300 -0.006 0.000 0.967 182 V CB 0.625 32.444 31.823 -0.006 0.000 0.988 182 V HN 1.967 nan 8.190 nan 0.000 0.473 183 G N 4.889 113.675 108.800 -0.023 0.000 3.226 183 G HA2 -0.212 3.752 3.960 0.008 0.000 0.270 183 G HA3 -0.212 3.752 3.960 0.008 0.000 0.270 183 G C 1.167 176.045 174.900 -0.036 0.000 1.592 183 G CA 0.370 45.448 45.100 -0.037 0.000 1.055 183 G HN 1.340 nan 8.290 nan 0.000 0.582 184 A N -0.157 122.632 122.820 -0.051 0.000 1.917 184 A HA -0.059 4.266 4.320 0.008 0.000 0.219 184 A C 2.235 179.807 177.584 -0.021 0.000 1.182 184 A CA 2.639 54.648 52.037 -0.046 0.000 0.633 184 A CB -0.599 18.361 19.000 -0.067 0.000 0.819 184 A HN 0.777 nan 8.150 nan 0.000 0.448 185 Q N -2.158 117.636 119.800 -0.009 0.000 2.451 185 Q HA 0.250 4.594 4.340 0.008 0.000 0.206 185 Q C 1.245 177.249 176.000 0.006 0.000 0.947 185 Q CA 0.479 56.287 55.803 0.008 0.000 0.937 185 Q CB 0.160 28.913 28.738 0.025 0.000 1.025 185 Q HN 0.911 nan 8.270 nan 0.000 0.511 186 G N -0.105 108.694 108.800 -0.002 0.000 2.253 186 G HA2 -0.194 3.771 3.960 0.008 0.000 0.209 186 G HA3 -0.194 3.771 3.960 0.008 0.000 0.209 186 G C 0.400 175.301 174.900 0.001 0.000 0.997 186 G CA -0.491 44.608 45.100 -0.001 0.000 0.640 186 G HN 0.510 nan 8.290 nan 0.000 0.496 187 G N -0.006 108.797 108.800 0.005 0.000 2.569 187 G HA2 0.456 4.421 3.960 0.008 0.000 0.249 187 G HA3 0.456 4.421 3.960 0.008 0.000 0.249 187 G C -0.600 174.303 174.900 0.005 0.000 1.216 187 G CA 0.679 45.785 45.100 0.010 0.000 0.845 187 G HN 0.420 nan 8.290 nan 0.000 0.568 188 D N 0.834 121.241 120.400 0.011 0.000 2.217 188 D HA 0.439 5.083 4.640 0.008 0.000 0.243 188 D C -1.427 174.875 176.300 0.004 0.000 1.054 188 D CA -1.871 52.132 54.000 0.004 0.000 0.838 188 D CB 2.327 43.131 40.800 0.007 0.000 1.162 188 D HN 0.009 nan 8.370 nan 0.000 0.472 189 P HA -0.053 nan 4.420 nan 0.000 0.214 189 P C 1.314 178.608 177.300 -0.011 0.000 1.163 189 P CA 1.281 64.376 63.100 -0.008 0.000 0.889 189 P CB 0.117 31.808 31.700 -0.016 0.000 0.790 190 G N -0.035 108.755 108.800 -0.017 0.000 2.421 190 G HA2 -0.229 3.736 3.960 0.008 0.000 0.216 190 G HA3 -0.229 3.736 3.960 0.008 0.000 0.216 190 G C 1.531 176.406 174.900 -0.042 0.000 1.171 190 G CA 0.597 45.678 45.100 -0.030 0.000 0.775 190 G HN 0.194 nan 8.290 nan 0.000 0.543 191 E N 0.436 120.625 120.200 -0.019 0.000 2.110 191 E HA -0.089 4.265 4.350 0.008 0.000 0.193 191 E C 2.768 179.383 176.600 0.025 0.000 0.988 191 E CA 1.365 57.763 56.400 -0.004 0.000 0.804 191 E CB -0.668 29.059 29.700 0.045 0.000 0.745 191 E HN 0.339 nan 8.360 nan 0.000 0.458 192 T N 1.682 116.265 114.554 0.049 0.000 2.821 192 T HA -0.047 4.308 4.350 0.008 0.000 0.267 192 T C 1.959 176.689 174.700 0.050 0.000 1.046 192 T CA 0.604 62.762 62.100 0.096 0.000 1.139 192 T CB -0.109 68.795 68.868 0.060 0.000 0.871 192 T HN 0.095 nan 8.240 nan 0.000 0.454 193 L N 0.592 121.802 121.223 -0.022 0.000 2.622 193 L HA 0.095 4.440 4.340 0.008 0.000 0.233 193 L C 2.512 179.293 176.870 -0.148 0.000 1.156 193 L CA 0.469 55.278 54.840 -0.052 0.000 0.866 193 L CB -0.362 41.675 42.059 -0.037 0.000 0.980 193 L HN 0.163 nan 8.230 nan 0.000 0.448 194 R N -0.570 119.750 120.500 -0.299 0.000 2.152 194 R HA -0.105 4.240 4.340 0.008 0.000 0.232 194 R C 1.396 177.240 176.300 -0.760 0.000 1.117 194 R CA 1.433 57.154 56.100 -0.630 0.000 0.981 194 R CB -0.041 29.636 30.300 -1.038 0.000 0.870 194 R HN 0.332 nan 8.270 nan 0.000 0.451 195 F N -1.009 118.932 119.950 -0.014 0.000 2.581 195 F HA 0.354 4.885 4.527 0.007 0.000 0.278 195 F C 0.989 176.771 175.800 -0.030 0.000 1.000 195 F CA -0.562 57.426 58.000 -0.020 0.000 1.230 195 F CB 0.051 39.038 39.000 -0.022 0.000 1.008 195 F HN -0.145 nan 8.300 nan 0.000 0.695 196 A N 0.655 123.553 122.820 0.131 0.000 2.302 196 A HA 0.234 4.559 4.320 0.008 0.000 0.285 196 A C 0.685 178.255 177.584 -0.024 0.000 1.105 196 A CA -0.306 51.748 52.037 0.028 0.000 0.816 196 A CB 0.172 19.179 19.000 0.012 0.000 1.067 196 A HN 0.257 nan 8.150 nan 0.000 0.489 197 D N 0.226 120.565 120.400 -0.101 0.000 2.194 197 D HA 0.214 4.859 4.640 0.008 0.000 0.204 197 D C 0.661 176.948 176.300 -0.022 0.000 0.964 197 D CA 1.804 55.772 54.000 -0.054 0.000 0.846 197 D CB 0.224 40.977 40.800 -0.078 0.000 0.962 197 D HN 0.671 nan 8.370 nan 0.000 0.490 198 A N 0.507 123.264 122.820 -0.104 0.000 2.572 198 A HA 0.593 4.918 4.320 0.008 0.000 0.295 198 A C -0.851 176.714 177.584 -0.031 0.000 1.072 198 A CA -0.818 51.209 52.037 -0.016 0.000 0.691 198 A CB 1.277 20.317 19.000 0.066 0.000 1.291 198 A HN 0.106 nan 8.150 nan 0.000 0.404 199 I N -0.700 119.870 120.570 -0.000 0.000 2.460 199 I HA 0.723 4.897 4.170 0.008 0.000 0.298 199 I C -0.794 175.322 176.117 -0.001 0.000 0.989 199 I CA -0.774 60.524 61.300 -0.003 0.000 1.173 199 I CB 1.435 39.437 38.000 0.002 0.000 1.338 199 I HN 0.470 nan 8.210 nan 0.000 0.456 200 I N 5.653 126.218 120.570 -0.007 0.000 2.353 200 I HA 0.442 4.617 4.170 0.008 0.000 0.293 200 I C -0.583 175.534 176.117 0.000 0.000 0.992 200 I CA -0.746 60.550 61.300 -0.007 0.000 1.268 200 I CB 1.797 39.785 38.000 -0.019 0.000 1.387 200 I HN 0.363 nan 8.210 nan 0.000 0.478 201 V N 5.487 125.405 119.914 0.007 0.000 2.577 201 V HA 0.548 4.673 4.120 0.008 0.000 0.303 201 V C 0.446 176.550 176.094 0.017 0.000 1.042 201 V CA -0.341 61.956 62.300 -0.004 0.000 0.872 201 V CB 1.383 33.195 31.823 -0.018 0.000 0.998 201 V HN 0.964 nan 8.190 nan 0.000 0.423 202 G N 3.031 111.824 108.800 -0.012 0.000 2.508 202 G HA2 0.123 4.088 3.960 0.008 0.000 0.217 202 G HA3 0.123 4.088 3.960 0.008 0.000 0.217 202 G C 1.069 175.685 174.900 -0.473 0.000 2.004 202 G CA -0.112 45.001 45.100 0.021 0.000 0.750 202 G HN 0.535 nan 8.290 nan 0.000 0.730 203 R N 0.599 120.676 120.500 -0.705 0.000 2.105 203 R HA -0.036 4.309 4.340 0.008 0.000 0.239 203 R C 2.857 178.858 176.300 -0.498 0.000 1.135 203 R CA 1.537 57.064 56.100 -0.954 0.000 0.967 203 R CB -0.370 29.635 30.300 -0.492 0.000 0.861 203 R HN 0.296 nan 8.270 nan 0.000 0.442 204 S N 0.433 115.967 115.700 -0.277 0.000 2.419 204 S HA -0.105 4.370 4.470 0.008 0.000 0.235 204 S C 1.784 176.301 174.600 -0.139 0.000 1.019 204 S CA 1.059 59.161 58.200 -0.163 0.000 0.982 204 S CB -0.080 63.056 63.200 -0.107 0.000 0.789 204 S HN 0.249 nan 8.310 nan 0.000 0.490 205 I N -0.206 120.275 120.570 -0.148 0.000 2.685 205 I HA -0.028 4.147 4.170 0.008 0.000 0.251 205 I C 2.101 178.206 176.117 -0.021 0.000 1.102 205 I CA 0.622 61.883 61.300 -0.064 0.000 1.442 205 I CB -0.292 37.702 38.000 -0.010 0.000 1.194 205 I HN 0.375 nan 8.210 nan 0.000 0.448 206 Y N 0.549 120.849 120.300 0.000 0.000 2.561 206 Y HA 0.195 4.748 4.550 0.006 0.000 0.291 206 Y C 1.678 177.584 175.900 0.010 0.000 1.141 206 Y CA 0.606 58.711 58.100 0.008 0.000 1.303 206 Y CB -0.856 37.614 38.460 0.016 0.000 1.015 206 Y HN 0.034 nan 8.280 nan 0.000 0.547 207 L N 0.579 121.763 121.223 -0.064 0.000 2.585 207 L HA 0.437 4.782 4.340 0.008 0.000 0.226 207 L C 1.315 178.181 176.870 -0.006 0.000 1.113 207 L CA -0.130 54.711 54.840 0.001 0.000 0.876 207 L CB -0.300 41.708 42.059 -0.085 0.000 1.072 207 L HN 0.271 nan 8.230 nan 0.000 0.468 208 A N 0.046 122.854 122.820 -0.021 0.000 2.425 208 A HA 0.017 4.341 4.320 0.008 0.000 0.242 208 A C 0.766 178.354 177.584 0.008 0.000 1.077 208 A CA -0.241 51.786 52.037 -0.017 0.000 0.781 208 A CB 0.259 19.242 19.000 -0.029 0.000 1.020 208 A HN 0.142 nan 8.150 nan 0.000 0.494 209 D N 0.137 120.539 120.400 0.003 0.000 2.178 209 D HA -0.084 4.561 4.640 0.008 0.000 0.201 209 D C 0.216 176.525 176.300 0.015 0.000 0.980 209 D CA 1.565 55.572 54.000 0.011 0.000 0.842 209 D CB 0.106 40.909 40.800 0.006 0.000 0.948 209 D HN 0.511 nan 8.370 nan 0.000 0.472 210 N N -0.562 118.142 118.700 0.008 0.000 2.716 210 N HA 0.148 4.893 4.740 0.008 0.000 0.253 210 N C -2.285 173.229 175.510 0.006 0.000 1.170 210 N CA -1.764 51.293 53.050 0.012 0.000 0.807 210 N CB 1.794 40.285 38.487 0.007 0.000 1.183 210 N HN -0.262 nan 8.380 nan 0.000 0.524 211 P HA -0.076 nan 4.420 nan 0.000 0.216 211 P C 1.020 178.324 177.300 0.007 0.000 1.150 211 P CA 1.228 64.340 63.100 0.019 0.000 0.837 211 P CB 0.377 32.108 31.700 0.051 0.000 0.786 212 A N -0.017 122.828 122.820 0.042 0.000 1.902 212 A HA -0.126 4.198 4.320 0.008 0.000 0.217 212 A C 2.320 179.860 177.584 -0.073 0.000 1.181 212 A CA 2.118 54.205 52.037 0.083 0.000 0.623 212 A CB -1.587 17.525 19.000 0.187 0.000 0.818 212 A HN 0.200 nan 8.150 nan 0.000 0.443 213 A N -0.240 122.553 122.820 -0.045 0.000 1.930 213 A HA 0.198 4.523 4.320 0.008 0.000 0.217 213 A C 2.491 180.000 177.584 -0.125 0.000 1.175 213 A CA 1.978 53.968 52.037 -0.079 0.000 0.627 213 A CB -0.949 18.031 19.000 -0.033 0.000 0.815 213 A HN 1.011 nan 8.150 nan 0.000 0.443 214 A N -0.023 122.738 122.820 -0.100 0.000 1.877 214 A HA 0.164 4.489 4.320 0.008 0.000 0.216 214 A C 2.526 180.017 177.584 -0.155 0.000 1.186 214 A CA 2.108 54.083 52.037 -0.103 0.000 0.620 214 A CB -1.085 17.871 19.000 -0.072 0.000 0.822 214 A HN 1.048 nan 8.150 nan 0.000 0.443 215 A N -0.102 122.597 122.820 -0.201 0.000 1.908 215 A HA 0.123 4.447 4.320 0.008 0.000 0.218 215 A C 2.515 179.815 177.584 -0.474 0.000 1.181 215 A CA 2.254 54.120 52.037 -0.284 0.000 0.627 215 A CB -1.069 17.782 19.000 -0.248 0.000 0.818 215 A HN 1.104 nan 8.150 nan 0.000 0.445 216 A N -0.550 121.845 122.820 -0.708 0.000 1.933 216 A HA 0.119 4.443 4.320 0.008 0.000 0.218 216 A C 2.402 179.823 177.584 -0.273 0.000 1.175 216 A CA 1.950 53.596 52.037 -0.652 0.000 0.628 216 A CB -1.360 17.328 19.000 -0.520 0.000 0.814 216 A HN 0.731 nan 8.150 nan 0.000 0.444 217 G N 0.035 108.716 108.800 -0.199 0.000 2.421 217 G HA2 -0.189 3.775 3.960 0.008 0.000 0.216 217 G HA3 -0.189 3.775 3.960 0.008 0.000 0.216 217 G C 1.531 176.373 174.900 -0.097 0.000 1.171 217 G CA 1.112 46.143 45.100 -0.115 0.000 0.775 217 G HN 0.468 nan 8.290 nan 0.000 0.543 218 I N 0.510 121.014 120.570 -0.111 0.000 2.163 218 I HA -0.162 4.012 4.170 0.008 0.000 0.243 218 I C 2.654 178.733 176.117 -0.063 0.000 1.085 218 I CA 0.913 62.167 61.300 -0.077 0.000 1.347 218 I CB -0.157 37.799 38.000 -0.073 0.000 1.044 218 I HN 0.149 nan 8.210 nan 0.000 0.408 219 I N 0.338 120.858 120.570 -0.082 0.000 2.286 219 I HA -0.264 3.911 4.170 0.008 0.000 0.248 219 I C 2.398 178.502 176.117 -0.021 0.000 1.115 219 I CA 1.354 62.633 61.300 -0.036 0.000 1.392 219 I CB -0.374 37.617 38.000 -0.015 0.000 1.065 219 I HN 0.236 nan 8.210 nan 0.000 0.418 220 E N 0.515 120.693 120.200 -0.038 0.000 2.118 220 E HA -0.221 4.134 4.350 0.008 0.000 0.195 220 E C 2.286 178.874 176.600 -0.019 0.000 0.992 220 E CA 1.784 58.171 56.400 -0.021 0.000 0.804 220 E CB -0.090 29.593 29.700 -0.029 0.000 0.741 220 E HN 0.559 nan 8.360 nan 0.000 0.458 221 S N 0.341 116.025 115.700 -0.026 0.000 2.428 221 S HA -0.048 4.427 4.470 0.008 0.000 0.230 221 S C 1.994 176.584 174.600 -0.017 0.000 1.014 221 S CA 0.378 58.564 58.200 -0.022 0.000 0.957 221 S CB -0.252 62.932 63.200 -0.026 0.000 0.784 221 S HN 0.154 nan 8.310 nan 0.000 0.499 222 I N 1.550 122.112 120.570 -0.014 0.000 2.233 222 I HA -0.098 4.076 4.170 0.008 0.000 0.243 222 I C 2.688 178.804 176.117 -0.002 0.000 1.093 222 I CA 1.103 62.398 61.300 -0.007 0.000 1.380 222 I CB -0.270 37.731 38.000 0.002 0.000 1.067 222 I HN 0.236 nan 8.210 nan 0.000 0.413 223 K N 0.670 121.073 120.400 0.004 0.000 2.113 223 K HA -0.226 4.099 4.320 0.008 0.000 0.208 223 K C 1.519 178.120 176.600 0.001 0.000 1.047 223 K CA 1.634 57.926 56.287 0.008 0.000 0.928 223 K CB -0.222 32.286 32.500 0.014 0.000 0.716 223 K HN 0.309 nan 8.250 nan 0.000 0.446 224 D N 0.734 121.131 120.400 -0.004 0.000 2.264 224 D HA -0.033 4.612 4.640 0.008 0.000 0.208 224 D C 0.999 177.292 176.300 -0.012 0.000 0.966 224 D CA 0.599 54.595 54.000 -0.008 0.000 0.864 224 D CB -0.086 40.708 40.800 -0.010 0.000 0.933 224 D HN 0.120 nan 8.370 nan 0.000 0.499 225 L N 0.000 121.214 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502