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 3kra_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVAE PSLYAAHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 Q N 2.192 122.097 119.800 0.175 0.000 2.369 2 Q HA 0.122 4.417 4.340 -0.075 0.000 0.295 2 Q C -1.587 174.545 176.000 0.220 0.000 1.075 2 Q CA -0.768 55.172 55.803 0.228 0.000 0.941 2 Q CB 0.384 29.349 28.738 0.378 0.000 1.260 2 Q HN 0.420 nan 8.270 nan 0.000 0.417 3 P HA -0.281 nan 4.420 nan 0.000 0.215 3 P C 0.961 178.319 177.300 0.097 0.000 1.157 3 P CA 1.700 64.862 63.100 0.103 0.000 0.874 3 P CB -0.085 31.662 31.700 0.078 0.000 0.790 4 Y N -0.236 120.030 120.300 -0.057 0.000 2.145 4 Y HA -0.174 4.334 4.550 -0.070 0.000 0.286 4 Y C 2.464 178.192 175.900 -0.287 0.000 1.145 4 Y CA 1.567 59.527 58.100 -0.234 0.000 1.148 4 Y CB -1.265 36.953 38.460 -0.403 0.000 0.981 4 Y HN -0.157 nan 8.280 nan 0.000 0.507 5 W N -0.025 121.254 121.300 -0.034 0.000 2.388 5 W HA -0.090 4.514 4.660 -0.092 0.000 0.294 5 W C 2.709 179.149 176.519 -0.132 0.000 1.212 5 W CA 1.610 58.872 57.345 -0.138 0.000 1.271 5 W CB -0.781 28.682 29.460 0.005 0.000 1.126 5 W HN 0.146 nan 8.180 nan 0.000 0.535 6 A N 0.452 123.345 122.820 0.122 0.000 1.930 6 A HA -0.034 4.241 4.320 -0.075 0.000 0.217 6 A C 2.071 179.638 177.584 -0.029 0.000 1.175 6 A CA 2.125 54.192 52.037 0.049 0.000 0.627 6 A CB -1.147 17.886 19.000 0.055 0.000 0.815 6 A HN 0.191 nan 8.150 nan 0.000 0.443 7 A N -0.197 122.572 122.820 -0.085 0.000 1.968 7 A HA 0.039 4.314 4.320 -0.075 0.000 0.217 7 A C 2.068 179.556 177.584 -0.159 0.000 1.169 7 A CA 1.245 53.218 52.037 -0.108 0.000 0.638 7 A CB -0.499 18.436 19.000 -0.107 0.000 0.812 7 A HN 0.489 nan 8.150 nan 0.000 0.446 8 I N -0.649 119.759 120.570 -0.270 0.000 2.252 8 I HA -0.234 3.891 4.170 -0.075 0.000 0.245 8 I C 2.547 178.591 176.117 -0.122 0.000 1.102 8 I CA 1.664 62.806 61.300 -0.264 0.000 1.385 8 I CB -0.383 37.376 38.000 -0.402 0.000 1.064 8 I HN 0.511 nan 8.210 nan 0.000 0.414 9 E N 1.472 121.631 120.200 -0.068 0.000 2.058 9 E HA -0.277 4.028 4.350 -0.075 0.000 0.194 9 E C 2.279 178.858 176.600 -0.034 0.000 0.997 9 E CA 1.551 57.932 56.400 -0.032 0.000 0.801 9 E CB -0.024 29.676 29.700 -0.001 0.000 0.746 9 E HN 0.482 nan 8.360 nan 0.000 0.450 10 A N 1.331 124.130 122.820 -0.036 0.000 1.908 10 A HA -0.233 4.042 4.320 -0.075 0.000 0.218 10 A C 1.824 179.398 177.584 -0.017 0.000 1.181 10 A CA 1.930 53.951 52.037 -0.027 0.000 0.627 10 A CB -0.565 18.417 19.000 -0.030 0.000 0.818 10 A HN 0.292 nan 8.150 nan 0.000 0.445 11 D N 0.053 120.433 120.400 -0.033 0.000 2.104 11 D HA -0.144 4.451 4.640 -0.075 0.000 0.194 11 D C 1.831 178.147 176.300 0.025 0.000 0.994 11 D CA 1.362 55.353 54.000 -0.016 0.000 0.830 11 D CB -0.379 40.387 40.800 -0.058 0.000 0.959 11 D HN 0.540 nan 8.370 nan 0.000 0.452 12 I N 0.857 121.428 120.570 0.002 0.000 2.226 12 I HA -0.228 3.896 4.170 -0.075 0.000 0.245 12 I C 2.476 178.658 176.117 0.109 0.000 1.100 12 I CA 1.039 62.364 61.300 0.041 0.000 1.374 12 I CB -0.179 37.810 38.000 -0.019 0.000 1.057 12 I HN 0.009 nan 8.210 nan 0.000 0.413 13 E N 1.204 121.443 120.200 0.064 0.000 2.051 13 E HA -0.249 4.055 4.350 -0.075 0.000 0.192 13 E C 2.398 179.063 176.600 0.107 0.000 0.991 13 E CA 1.250 57.720 56.400 0.117 0.000 0.799 13 E CB 0.037 29.755 29.700 0.030 0.000 0.748 13 E HN 0.340 nan 8.360 nan 0.000 0.449 14 R N -0.778 119.761 120.500 0.066 0.000 2.096 14 R HA -0.176 4.119 4.340 -0.075 0.000 0.235 14 R C 2.358 178.734 176.300 0.126 0.000 1.127 14 R CA 1.569 57.704 56.100 0.058 0.000 0.968 14 R CB -0.418 29.907 30.300 0.042 0.000 0.861 14 R HN 0.369 nan 8.270 nan 0.000 0.440 15 Y N 1.222 121.545 120.300 0.039 0.000 2.200 15 Y HA -0.175 4.369 4.550 -0.011 0.000 0.290 15 Y C 1.916 177.881 175.900 0.109 0.000 1.137 15 Y CA 1.415 59.547 58.100 0.053 0.000 1.163 15 Y CB -0.116 38.360 38.460 0.026 0.000 0.988 15 Y HN -0.047 nan 8.280 nan 0.000 0.518 16 L N 0.154 121.516 121.223 0.231 0.000 2.083 16 L HA -0.226 4.069 4.340 -0.075 0.000 0.209 16 L C 2.416 179.452 176.870 0.276 0.000 1.083 16 L CA 1.604 56.576 54.840 0.221 0.000 0.752 16 L CB -0.444 41.793 42.059 0.298 0.000 0.899 16 L HN 0.144 nan 8.230 nan 0.000 0.433 17 K N 0.023 120.576 120.400 0.255 0.000 2.097 17 K HA -0.204 4.070 4.320 -0.075 0.000 0.205 17 K C 2.173 178.838 176.600 0.107 0.000 1.050 17 K CA 1.138 57.525 56.287 0.167 0.000 0.938 17 K CB -0.048 32.431 32.500 -0.035 0.000 0.718 17 K HN 0.145 nan 8.250 nan 0.000 0.442 18 K N 0.507 120.922 120.400 0.026 0.000 2.148 18 K HA -0.062 4.213 4.320 -0.075 0.000 0.204 18 K C 1.640 178.216 176.600 -0.040 0.000 1.050 18 K CA 1.365 57.641 56.287 -0.017 0.000 0.942 18 K CB 0.132 32.607 32.500 -0.042 0.000 0.724 18 K HN -0.056 nan 8.250 nan 0.000 0.446 19 S N 0.452 116.103 115.700 -0.082 0.000 2.461 19 S HA 0.118 4.543 4.470 -0.075 0.000 0.228 19 S C 0.681 175.383 174.600 0.170 0.000 1.005 19 S CA 0.340 58.535 58.200 -0.009 0.000 0.942 19 S CB 0.137 63.264 63.200 -0.122 0.000 0.776 19 S HN 0.229 nan 8.310 nan 0.000 0.514 20 I N 2.768 123.431 120.570 0.156 0.000 2.428 20 I HA 0.195 4.320 4.170 -0.075 0.000 0.279 20 I C -0.146 176.070 176.117 0.165 0.000 1.040 20 I CA -0.376 61.004 61.300 0.132 0.000 1.171 20 I CB 1.315 39.428 38.000 0.189 0.000 1.312 20 I HN -0.016 nan 8.210 nan 0.000 0.470 21 T N 4.505 119.053 114.554 -0.010 0.000 2.743 21 T HA 0.542 4.847 4.350 -0.075 0.000 0.292 21 T C 0.037 174.642 174.700 -0.157 0.000 0.972 21 T CA -0.588 61.473 62.100 -0.065 0.000 0.967 21 T CB 0.663 69.461 68.868 -0.117 0.000 0.926 21 T HN 0.278 nan 8.240 nan 0.000 0.459 22 I N 5.355 125.869 120.570 -0.093 0.000 2.741 22 I HA 0.215 4.340 4.170 -0.075 0.000 0.288 22 I C 1.071 177.117 176.117 -0.118 0.000 1.192 22 I CA 0.196 61.462 61.300 -0.057 0.000 1.426 22 I CB -0.047 37.898 38.000 -0.091 0.000 1.367 22 I HN 0.772 nan 8.210 nan 0.000 0.563 23 R N 5.698 126.119 120.500 -0.132 0.000 2.741 23 R HA 0.585 4.880 4.340 -0.075 0.000 0.274 23 R C -3.231 173.069 176.300 -0.000 0.000 1.029 23 R CA -1.911 54.104 56.100 -0.142 0.000 0.880 23 R CB 0.630 30.752 30.300 -0.297 0.000 1.264 23 R HN 0.070 nan 8.270 nan 0.000 0.465 24 P HA 0.179 nan 4.420 nan 0.000 0.271 24 P C -2.356 175.066 177.300 0.202 0.000 1.216 24 P CA -0.941 62.217 63.100 0.096 0.000 0.776 24 P CB 0.228 31.955 31.700 0.045 0.000 0.881 25 P HA 0.194 nan 4.420 nan 0.000 0.287 25 P C 0.161 177.568 177.300 0.179 0.000 1.281 25 P CA -0.116 63.072 63.100 0.146 0.000 0.781 25 P CB 1.217 32.961 31.700 0.075 0.000 0.903 26 E N 1.091 121.365 120.200 0.124 0.000 2.338 26 E HA -0.112 4.192 4.350 -0.075 0.000 0.197 26 E C 1.364 178.003 176.600 0.064 0.000 1.007 26 E CA 1.416 57.888 56.400 0.120 0.000 0.849 26 E CB -0.300 29.451 29.700 0.085 0.000 0.774 26 E HN 0.607 nan 8.360 nan 0.000 0.506 27 T N -1.517 113.054 114.554 0.029 0.000 2.929 27 T HA -0.094 4.211 4.350 -0.075 0.000 0.271 27 T C 1.935 176.573 174.700 -0.104 0.000 1.085 27 T CA 0.809 62.899 62.100 -0.017 0.000 1.125 27 T CB -0.101 68.757 68.868 -0.016 0.000 0.874 27 T HN -0.030 nan 8.240 nan 0.000 0.494 28 V N -0.530 119.299 119.914 -0.141 0.000 2.521 28 V HA 0.232 4.307 4.120 -0.075 0.000 0.239 28 V C 2.071 177.925 176.094 -0.400 0.000 1.053 28 V CA 0.577 62.678 62.300 -0.332 0.000 1.073 28 V CB -0.597 30.918 31.823 -0.513 0.000 0.746 28 V HN 0.362 nan 8.190 nan 0.000 0.476 29 F N 1.563 121.476 119.950 -0.063 0.000 2.325 29 F HA 0.109 4.589 4.527 -0.078 0.000 0.299 29 F C 2.338 178.136 175.800 -0.003 0.000 1.090 29 F CA 1.188 59.159 58.000 -0.048 0.000 1.392 29 F CB -0.749 38.224 39.000 -0.044 0.000 1.053 29 F HN 0.210 nan 8.300 nan 0.000 0.521 30 G N 1.368 110.241 108.800 0.121 0.000 2.453 30 G HA2 -0.201 3.714 3.960 -0.075 0.000 0.215 30 G HA3 -0.201 3.714 3.960 -0.075 0.000 0.215 30 G C -0.565 174.403 174.900 0.113 0.000 1.201 30 G CA 0.738 45.921 45.100 0.139 0.000 0.784 30 G HN 0.200 nan 8.290 nan 0.000 0.545 31 P HA -0.105 nan 4.420 nan 0.000 0.217 31 P C 2.059 179.296 177.300 -0.106 0.000 1.151 31 P CA 1.105 63.902 63.100 -0.505 0.000 0.828 31 P CB -0.144 30.908 31.700 -1.080 0.000 0.788 32 M N -0.980 118.559 119.600 -0.101 0.000 2.080 32 M HA -0.217 4.218 4.480 -0.075 0.000 0.260 32 M C 2.485 178.819 176.300 0.057 0.000 1.068 32 M CA 1.847 57.108 55.300 -0.065 0.000 1.109 32 M CB -0.735 31.782 32.600 -0.139 0.000 1.342 32 M HN -0.029 nan 8.290 nan 0.000 0.405 33 H N -1.102 118.027 119.070 0.099 0.000 2.333 33 H HA -0.202 4.311 4.556 -0.072 0.000 0.302 33 H C 2.110 177.615 175.328 0.295 0.000 1.075 33 H CA 2.051 58.229 56.048 0.217 0.000 1.348 33 H CB -0.491 29.430 29.762 0.265 0.000 1.393 33 H HN 0.568 nan 8.280 nan 0.000 0.509 34 H N 0.937 120.246 119.070 0.398 0.000 2.290 34 H HA -0.107 4.406 4.556 -0.073 0.000 0.298 34 H C 2.522 177.988 175.328 0.230 0.000 1.087 34 H CA 1.706 57.982 56.048 0.379 0.000 1.291 34 H CB -0.092 29.946 29.762 0.459 0.000 1.369 34 H HN 0.319 nan 8.280 nan 0.000 0.492 35 L N 0.099 121.445 121.223 0.205 0.000 2.201 35 L HA -0.131 4.164 4.340 -0.075 0.000 0.212 35 L C 2.728 179.550 176.870 -0.079 0.000 1.105 35 L CA 1.217 56.113 54.840 0.094 0.000 0.775 35 L CB -0.430 41.706 42.059 0.129 0.000 0.913 35 L HN 0.264 nan 8.230 nan 0.000 0.440 36 T N -0.203 114.230 114.554 -0.202 0.000 2.746 36 T HA -0.163 4.142 4.350 -0.075 0.000 0.267 36 T C 1.409 175.819 174.700 -0.485 0.000 1.039 36 T CA 1.612 63.465 62.100 -0.411 0.000 1.142 36 T CB -0.275 68.177 68.868 -0.693 0.000 0.866 36 T HN 0.205 nan 8.240 nan 0.000 0.444 37 F N 0.642 120.551 119.950 -0.067 0.000 2.789 37 F HA 0.395 4.874 4.527 -0.081 0.000 0.300 37 F C 2.304 178.033 175.800 -0.118 0.000 1.132 37 F CA -0.047 57.896 58.000 -0.094 0.000 1.404 37 F CB -0.177 38.731 39.000 -0.153 0.000 1.114 37 F HN 0.098 nan 8.300 nan 0.000 0.584 38 A N 0.462 123.228 122.820 -0.090 0.000 2.067 38 A HA 0.394 4.668 4.320 -0.075 0.000 0.217 38 A C 1.543 179.075 177.584 -0.086 0.000 1.156 38 A CA 0.560 52.535 52.037 -0.104 0.000 0.683 38 A CB -0.748 18.163 19.000 -0.149 0.000 0.808 38 A HN 0.152 nan 8.150 nan 0.000 0.455 39 A N 0.641 123.384 122.820 -0.128 0.000 2.386 39 A HA 0.541 4.816 4.320 -0.075 0.000 0.248 39 A C -2.341 175.096 177.584 -0.246 0.000 1.082 39 A CA -1.198 50.589 52.037 -0.416 0.000 0.789 39 A CB -0.364 18.407 19.000 -0.382 0.000 1.025 39 A HN 0.231 nan 8.150 nan 0.000 0.490 40 P HA 0.295 nan 4.420 nan 0.000 0.270 40 P C -0.189 177.213 177.300 0.170 0.000 1.223 40 P CA 0.182 63.240 63.100 -0.070 0.000 0.785 40 P CB 0.511 32.172 31.700 -0.063 0.000 0.923 41 A N 1.486 124.350 122.820 0.073 0.000 2.407 41 A HA 0.451 4.726 4.320 -0.075 0.000 0.248 41 A C 0.320 177.878 177.584 -0.043 0.000 1.082 41 A CA 0.381 52.448 52.037 0.050 0.000 0.785 41 A CB -0.258 18.738 19.000 -0.006 0.000 1.020 41 A HN 0.495 nan 8.150 nan 0.000 0.489 42 T N 0.255 114.740 114.554 -0.115 0.000 2.841 42 T HA 0.512 4.817 4.350 -0.075 0.000 0.283 42 T C 0.823 175.386 174.700 -0.227 0.000 1.000 42 T CA 0.137 62.076 62.100 -0.268 0.000 0.977 42 T CB 1.232 69.763 68.868 -0.561 0.000 0.979 42 T HN 1.188 nan 8.240 nan 0.000 0.446 43 A N 3.410 126.070 122.820 -0.267 0.000 2.168 43 A HA 0.352 4.627 4.320 -0.075 0.000 0.215 43 A C 2.364 179.659 177.584 -0.481 0.000 1.152 43 A CA 1.393 53.261 52.037 -0.281 0.000 0.716 43 A CB -0.764 18.121 19.000 -0.191 0.000 0.794 43 A HN 1.081 nan 8.150 nan 0.000 0.465 44 A N -0.474 121.848 122.820 -0.830 0.000 1.972 44 A HA -0.074 4.201 4.320 -0.075 0.000 0.219 44 A C 2.405 179.851 177.584 -0.230 0.000 1.169 44 A CA 1.999 53.676 52.037 -0.601 0.000 0.635 44 A CB -0.595 18.115 19.000 -0.483 0.000 0.810 44 A HN 0.586 nan 8.150 nan 0.000 0.446 45 S N -0.518 115.081 115.700 -0.169 0.000 2.388 45 S HA -0.124 4.301 4.470 -0.075 0.000 0.223 45 S C 2.225 176.807 174.600 -0.029 0.000 1.034 45 S CA 1.982 60.144 58.200 -0.064 0.000 0.963 45 S CB -0.735 62.462 63.200 -0.006 0.000 0.827 45 S HN 0.765 nan 8.310 nan 0.000 0.481 46 T N 0.645 115.200 114.554 0.001 0.000 2.821 46 T HA -0.009 4.296 4.350 -0.075 0.000 0.267 46 T C 1.745 176.560 174.700 0.191 0.000 1.046 46 T CA 1.052 63.209 62.100 0.095 0.000 1.139 46 T CB -0.693 68.319 68.868 0.239 0.000 0.871 46 T HN 0.250 nan 8.240 nan 0.000 0.454 47 L N 0.967 122.300 121.223 0.184 0.000 2.187 47 L HA 0.045 4.340 4.340 -0.075 0.000 0.213 47 L C 2.780 179.724 176.870 0.125 0.000 1.100 47 L CA 0.608 55.583 54.840 0.225 0.000 0.765 47 L CB -1.304 40.814 42.059 0.099 0.000 0.904 47 L HN 0.608 nan 8.230 nan 0.000 0.437 48 C N -1.136 118.191 119.300 0.045 0.000 2.462 48 C HA -0.130 4.285 4.460 -0.075 0.000 0.278 48 C C 2.746 177.735 174.990 -0.001 0.000 1.253 48 C CA 0.568 59.593 59.018 0.012 0.000 1.713 48 C CB -0.880 26.848 27.740 -0.019 0.000 2.049 48 C HN 0.531 nan 8.230 nan 0.000 0.477 49 L N 1.196 122.406 121.223 -0.022 0.000 2.046 49 L HA -0.073 4.222 4.340 -0.075 0.000 0.208 49 L C 3.055 179.900 176.870 -0.041 0.000 1.077 49 L CA 1.743 56.548 54.840 -0.058 0.000 0.747 49 L CB -1.123 40.873 42.059 -0.106 0.000 0.896 49 L HN 0.459 nan 8.230 nan 0.000 0.432 50 A N 0.390 123.201 122.820 -0.014 0.000 1.883 50 A HA -0.193 4.082 4.320 -0.075 0.000 0.217 50 A C 2.563 180.168 177.584 0.035 0.000 1.186 50 A CA 1.919 53.967 52.037 0.018 0.000 0.624 50 A CB -0.759 18.304 19.000 0.104 0.000 0.822 50 A HN 0.403 nan 8.150 nan 0.000 0.444 51 A N -1.227 121.622 122.820 0.049 0.000 1.933 51 A HA -0.205 4.070 4.320 -0.075 0.000 0.218 51 A C 2.396 179.975 177.584 -0.007 0.000 1.175 51 A CA 1.740 53.777 52.037 0.001 0.000 0.628 51 A CB -1.424 17.591 19.000 0.024 0.000 0.814 51 A HN 0.756 nan 8.150 nan 0.000 0.444 52 C N -0.421 118.878 119.300 -0.001 0.000 2.413 52 C HA -0.150 4.265 4.460 -0.075 0.000 0.278 52 C C 2.680 177.669 174.990 -0.002 0.000 1.224 52 C CA 1.692 60.709 59.018 -0.003 0.000 1.732 52 C CB -1.155 26.575 27.740 -0.017 0.000 2.050 52 C HN 0.774 nan 8.230 nan 0.000 0.463 53 E N -0.238 119.958 120.200 -0.007 0.000 2.097 53 E HA -0.285 4.020 4.350 -0.075 0.000 0.196 53 E C 2.038 178.637 176.600 -0.002 0.000 1.000 53 E CA 1.706 58.105 56.400 -0.003 0.000 0.804 53 E CB -0.397 29.306 29.700 0.005 0.000 0.740 53 E HN 0.599 nan 8.360 nan 0.000 0.454 54 L N 0.948 122.160 121.223 -0.018 0.000 2.081 54 L HA -0.146 4.149 4.340 -0.075 0.000 0.212 54 L C 2.209 179.104 176.870 0.042 0.000 1.080 54 L CA 1.852 56.673 54.840 -0.032 0.000 0.754 54 L CB -0.352 41.621 42.059 -0.143 0.000 0.893 54 L HN 0.295 nan 8.230 nan 0.000 0.433 55 V N -3.065 116.879 119.914 0.050 0.000 3.577 55 V HA 0.530 4.605 4.120 -0.075 0.000 0.294 55 V C 1.489 177.618 176.094 0.059 0.000 1.317 55 V CA 0.345 62.702 62.300 0.095 0.000 1.169 55 V CB -0.738 31.145 31.823 0.100 0.000 1.011 55 V HN 0.600 nan 8.190 nan 0.000 0.426 56 G N -0.665 108.157 108.800 0.037 0.000 2.175 56 G HA2 -0.152 3.762 3.960 -0.075 0.000 0.244 56 G HA3 -0.152 3.762 3.960 -0.075 0.000 0.244 56 G C 0.644 175.552 174.900 0.013 0.000 0.982 56 G CA 0.097 45.211 45.100 0.024 0.000 0.641 56 G HN 1.319 nan 8.290 nan 0.000 0.527 57 G N -0.416 108.391 108.800 0.011 0.000 2.588 57 G HA2 0.462 4.377 3.960 -0.075 0.000 0.278 57 G HA3 0.462 4.377 3.960 -0.075 0.000 0.278 57 G C -0.402 174.495 174.900 -0.006 0.000 1.307 57 G CA 0.457 45.559 45.100 0.003 0.000 1.016 57 G HN 0.478 nan 8.290 nan 0.000 0.503 58 D N -1.829 118.563 120.400 -0.013 0.000 2.280 58 D HA 0.168 4.763 4.640 -0.075 0.000 0.236 58 D C 1.726 178.005 176.300 -0.035 0.000 1.082 58 D CA -0.689 53.298 54.000 -0.021 0.000 0.834 58 D CB 1.130 41.918 40.800 -0.020 0.000 1.100 58 D HN 0.439 nan 8.370 nan 0.000 0.486 59 R N 2.433 122.907 120.500 -0.043 0.000 2.226 59 R HA -0.195 4.100 4.340 -0.075 0.000 0.246 59 R C 1.456 177.704 176.300 -0.087 0.000 1.161 59 R CA 1.769 57.830 56.100 -0.065 0.000 0.997 59 R CB -0.393 29.859 30.300 -0.079 0.000 0.870 59 R HN 0.315 nan 8.270 nan 0.000 0.465 60 S N 0.842 116.497 115.700 -0.076 0.000 2.442 60 S HA -0.142 4.283 4.470 -0.075 0.000 0.236 60 S C 1.806 176.349 174.600 -0.095 0.000 1.007 60 S CA 1.242 59.388 58.200 -0.091 0.000 0.965 60 S CB -0.098 63.069 63.200 -0.055 0.000 0.773 60 S HN 0.765 nan 8.310 nan 0.000 0.504 61 Q N -0.712 119.046 119.800 -0.069 0.000 2.425 61 Q HA 0.353 4.648 4.340 -0.075 0.000 0.204 61 Q C 1.538 177.495 176.000 -0.071 0.000 0.933 61 Q CA 0.680 56.448 55.803 -0.058 0.000 0.939 61 Q CB -0.030 28.688 28.738 -0.032 0.000 1.044 61 Q HN 0.523 nan 8.270 nan 0.000 0.513 62 A N 0.323 123.089 122.820 -0.090 0.000 2.390 62 A HA 0.191 4.465 4.320 -0.075 0.000 0.232 62 A C 1.727 179.222 177.584 -0.149 0.000 1.233 62 A CA -0.137 51.845 52.037 -0.091 0.000 0.907 62 A CB 0.051 19.011 19.000 -0.067 0.000 0.967 62 A HN 0.268 nan 8.150 nan 0.000 0.512 63 M N 0.651 120.111 119.600 -0.233 0.000 2.086 63 M HA -0.030 4.405 4.480 -0.075 0.000 0.261 63 M C 2.085 178.100 176.300 -0.475 0.000 1.067 63 M CA 1.981 57.028 55.300 -0.420 0.000 1.116 63 M CB -0.624 31.591 32.600 -0.641 0.000 1.348 63 M HN 0.376 nan 8.290 nan 0.000 0.407 64 A N -0.363 122.253 122.820 -0.339 0.000 1.902 64 A HA 0.037 4.312 4.320 -0.075 0.000 0.217 64 A C 2.359 179.890 177.584 -0.089 0.000 1.181 64 A CA 2.094 54.048 52.037 -0.139 0.000 0.623 64 A CB -1.416 17.566 19.000 -0.030 0.000 0.818 64 A HN 0.649 nan 8.150 nan 0.000 0.443 65 A N -0.269 122.495 122.820 -0.093 0.000 1.930 65 A HA 0.220 4.495 4.320 -0.075 0.000 0.217 65 A C 2.474 180.019 177.584 -0.064 0.000 1.175 65 A CA 1.871 53.870 52.037 -0.064 0.000 0.627 65 A CB -0.907 18.067 19.000 -0.043 0.000 0.815 65 A HN 1.017 nan 8.150 nan 0.000 0.443 66 A N -0.097 122.672 122.820 -0.084 0.000 1.933 66 A HA 0.188 4.463 4.320 -0.075 0.000 0.218 66 A C 2.477 180.055 177.584 -0.010 0.000 1.175 66 A CA 1.964 53.967 52.037 -0.058 0.000 0.628 66 A CB -0.918 18.032 19.000 -0.084 0.000 0.814 66 A HN 0.971 nan 8.150 nan 0.000 0.444 67 A N -0.036 122.782 122.820 -0.002 0.000 1.873 67 A HA 0.179 4.454 4.320 -0.075 0.000 0.215 67 A C 2.529 180.143 177.584 0.050 0.000 1.186 67 A CA 2.060 54.161 52.037 0.106 0.000 0.616 67 A CB -1.109 18.063 19.000 0.286 0.000 0.823 67 A HN 1.067 nan 8.150 nan 0.000 0.442 68 A N -0.071 122.721 122.820 -0.046 0.000 1.908 68 A HA -0.129 4.146 4.320 -0.075 0.000 0.218 68 A C 2.132 179.632 177.584 -0.140 0.000 1.181 68 A CA 1.639 53.581 52.037 -0.159 0.000 0.627 68 A CB -0.639 18.220 19.000 -0.235 0.000 0.818 68 A HN 0.514 nan 8.150 nan 0.000 0.445 69 I N -1.523 119.004 120.570 -0.071 0.000 2.252 69 I HA -0.254 3.871 4.170 -0.075 0.000 0.245 69 I C 2.514 178.625 176.117 -0.009 0.000 1.102 69 I CA 1.812 63.083 61.300 -0.048 0.000 1.385 69 I CB -0.448 37.530 38.000 -0.037 0.000 1.064 69 I HN 0.583 nan 8.210 nan 0.000 0.414 70 H N 1.256 120.309 119.070 -0.028 0.000 2.353 70 H HA -0.121 4.387 4.556 -0.081 0.000 0.300 70 H C 2.108 177.452 175.328 0.026 0.000 1.090 70 H CA 1.694 57.760 56.048 0.030 0.000 1.327 70 H CB -0.105 29.659 29.762 0.004 0.000 1.383 70 H HN 0.183 nan 8.280 nan 0.000 0.508 71 L N -0.739 120.406 121.223 -0.130 0.000 2.017 71 L HA -0.149 4.146 4.340 -0.075 0.000 0.208 71 L C 2.543 179.284 176.870 -0.215 0.000 1.073 71 L CA 1.045 55.778 54.840 -0.178 0.000 0.745 71 L CB -0.394 41.628 42.059 -0.062 0.000 0.894 71 L HN 0.201 nan 8.230 nan 0.000 0.432 72 V N -0.353 119.453 119.914 -0.179 0.000 2.343 72 V HA -0.330 3.745 4.120 -0.075 0.000 0.247 72 V C 2.500 178.520 176.094 -0.124 0.000 1.051 72 V CA 2.223 64.434 62.300 -0.148 0.000 1.036 72 V CB -0.781 30.971 31.823 -0.119 0.000 0.654 72 V HN 0.598 nan 8.190 nan 0.000 0.451 73 H N 0.915 119.866 119.070 -0.199 0.000 2.353 73 H HA -0.076 4.436 4.556 -0.073 0.000 0.300 73 H C 2.051 177.274 175.328 -0.175 0.000 1.090 73 H CA 2.059 58.007 56.048 -0.167 0.000 1.327 73 H CB -0.280 29.381 29.762 -0.169 0.000 1.383 73 H HN 0.322 nan 8.280 nan 0.000 0.508 74 A N 1.135 123.563 122.820 -0.653 0.000 1.898 74 A HA 0.026 4.301 4.320 -0.075 0.000 0.216 74 A C 2.663 180.072 177.584 -0.291 0.000 1.181 74 A CA 1.599 53.279 52.037 -0.595 0.000 0.620 74 A CB -1.363 17.304 19.000 -0.555 0.000 0.819 74 A HN 0.666 nan 8.150 nan 0.000 0.442 75 A N -0.071 122.585 122.820 -0.273 0.000 1.902 75 A HA 0.160 4.435 4.320 -0.075 0.000 0.217 75 A C 2.488 179.875 177.584 -0.328 0.000 1.181 75 A CA 2.059 53.920 52.037 -0.294 0.000 0.623 75 A CB -0.983 17.839 19.000 -0.297 0.000 0.818 75 A HN 1.046 nan 8.150 nan 0.000 0.443 76 A N -1.607 121.076 122.820 -0.229 0.000 1.933 76 A HA -0.100 4.175 4.320 -0.075 0.000 0.218 76 A C 2.124 179.685 177.584 -0.038 0.000 1.175 76 A CA 1.632 53.592 52.037 -0.130 0.000 0.628 76 A CB -0.765 18.191 19.000 -0.073 0.000 0.814 76 A HN 0.744 nan 8.150 nan 0.000 0.444 77 Y N 0.575 120.762 120.300 -0.188 0.000 2.181 77 Y HA -0.169 4.338 4.550 -0.072 0.000 0.288 77 Y C 2.302 178.269 175.900 0.110 0.000 1.146 77 Y CA 1.935 60.004 58.100 -0.052 0.000 1.164 77 Y CB -0.312 38.018 38.460 -0.216 0.000 0.982 77 Y HN 0.066 nan 8.280 nan 0.000 0.515 78 V N 0.419 120.380 119.914 0.078 0.000 2.261 78 V HA -0.366 3.709 4.120 -0.075 0.000 0.246 78 V C 2.223 178.425 176.094 0.180 0.000 1.047 78 V CA 2.514 64.883 62.300 0.114 0.000 1.015 78 V CB -0.952 30.956 31.823 0.141 0.000 0.642 78 V HN 0.546 nan 8.190 nan 0.000 0.446 79 H N -0.453 118.612 119.070 -0.009 0.000 2.387 79 H HA -0.197 4.316 4.556 -0.072 0.000 0.299 79 H C 2.443 177.735 175.328 -0.060 0.000 1.090 79 H CA 1.364 57.399 56.048 -0.022 0.000 1.332 79 H CB 0.188 29.936 29.762 -0.022 0.000 1.386 79 H HN 0.537 nan 8.280 nan 0.000 0.516 80 E N 0.772 120.979 120.200 0.010 0.000 2.153 80 E HA -0.186 4.119 4.350 -0.075 0.000 0.194 80 E C 1.001 177.406 176.600 -0.325 0.000 0.988 80 E CA 0.916 57.213 56.400 -0.173 0.000 0.811 80 E CB 0.129 29.666 29.700 -0.272 0.000 0.746 80 E HN 0.637 nan 8.360 nan 0.000 0.466 81 H N -0.239 118.764 119.070 -0.110 0.000 2.520 81 H HA 0.181 4.691 4.556 -0.076 0.000 0.284 81 H C 0.120 175.492 175.328 0.074 0.000 1.037 81 H CA -0.158 55.864 56.048 -0.044 0.000 1.168 81 H CB 0.178 29.851 29.762 -0.150 0.000 1.497 81 H HN 0.144 nan 8.280 nan 0.000 0.547 82 L N 2.891 124.169 121.223 0.091 0.000 2.453 82 L HA 0.085 4.380 4.340 -0.075 0.000 0.272 82 L C -1.897 174.954 176.870 -0.032 0.000 1.182 82 L CA -1.617 53.229 54.840 0.009 0.000 0.858 82 L CB 0.292 42.326 42.059 -0.043 0.000 1.120 82 L HN -0.093 nan 8.230 nan 0.000 0.474 83 P HA 0.208 nan 4.420 nan 0.000 0.277 83 P C -0.659 176.605 177.300 -0.060 0.000 1.354 83 P CA -0.032 63.022 63.100 -0.078 0.000 0.891 83 P CB 0.294 31.917 31.700 -0.130 0.000 1.058 84 L N 2.230 123.428 121.223 -0.042 0.000 2.399 84 L HA 0.301 4.596 4.340 -0.075 0.000 0.266 84 L C 1.873 178.724 176.870 -0.030 0.000 1.114 84 L CA -0.276 54.540 54.840 -0.039 0.000 0.804 84 L CB 0.933 42.972 42.059 -0.033 0.000 1.146 84 L HN 0.293 nan 8.230 nan 0.000 0.451 85 T N -3.812 110.725 114.554 -0.029 0.000 3.081 85 T HA -0.047 4.258 4.350 -0.075 0.000 0.255 85 T C 0.776 175.467 174.700 -0.016 0.000 1.113 85 T CA 0.459 62.546 62.100 -0.022 0.000 1.082 85 T CB -0.144 68.710 68.868 -0.023 0.000 0.939 85 T HN 0.720 nan 8.240 nan 0.000 0.506 86 D N 0.588 120.979 120.400 -0.014 0.000 2.402 86 D HA 0.226 4.821 4.640 -0.075 0.000 0.216 86 D C 1.486 177.782 176.300 -0.007 0.000 1.128 86 D CA 0.096 54.090 54.000 -0.010 0.000 0.833 86 D CB -0.672 40.122 40.800 -0.009 0.000 0.971 86 D HN 0.468 nan 8.370 nan 0.000 0.503 87 G N 1.145 109.941 108.800 -0.008 0.000 2.258 87 G HA2 -0.376 3.539 3.960 -0.075 0.000 0.274 87 G HA3 -0.376 3.539 3.960 -0.075 0.000 0.274 87 G C 1.057 175.955 174.900 -0.004 0.000 1.021 87 G CA 0.956 46.053 45.100 -0.005 0.000 0.798 87 G HN 0.616 nan 8.290 nan 0.000 0.507 88 S N -0.996 114.702 115.700 -0.003 0.000 2.515 88 S HA 0.188 4.613 4.470 -0.075 0.000 0.231 88 S C 1.054 175.654 174.600 0.001 0.000 0.987 88 S CA 0.946 59.147 58.200 0.002 0.000 0.936 88 S CB 0.076 63.281 63.200 0.007 0.000 0.766 88 S HN 1.226 nan 8.310 nan 0.000 0.528 89 R N 0.496 120.993 120.500 -0.004 0.000 2.774 89 R HA 0.644 4.939 4.340 -0.075 0.000 0.272 89 R C -3.357 172.939 176.300 -0.007 0.000 1.000 89 R CA -2.040 54.055 56.100 -0.008 0.000 0.906 89 R CB 0.188 30.482 30.300 -0.010 0.000 1.227 89 R HN -0.042 nan 8.270 nan 0.000 0.468 90 P HA 0.047 nan 4.420 nan 0.000 0.272 90 P C -0.294 177.009 177.300 0.004 0.000 1.223 90 P CA -0.480 62.621 63.100 0.002 0.000 0.784 90 P CB 0.918 32.623 31.700 0.009 0.000 0.923 91 V N 2.007 121.928 119.914 0.012 0.000 2.221 91 V HA 0.023 4.098 4.120 -0.075 0.000 0.258 91 V C 0.735 176.849 176.094 0.033 0.000 1.179 91 V CA -0.448 61.865 62.300 0.021 0.000 1.022 91 V CB -0.920 30.918 31.823 0.025 0.000 1.228 91 V HN 0.661 nan 8.190 nan 0.000 0.487 92 S N 2.780 118.498 115.700 0.030 0.000 3.298 92 S HA -0.165 4.260 4.470 -0.075 0.000 0.389 92 S C 1.458 176.095 174.600 0.062 0.000 1.186 92 S CA 0.251 58.479 58.200 0.047 0.000 1.034 92 S CB 0.046 63.275 63.200 0.049 0.000 0.735 92 S HN 0.867 nan 8.310 nan 0.000 0.510 93 K N 2.955 123.383 120.400 0.047 0.000 2.169 93 K HA -0.208 4.067 4.320 -0.075 0.000 0.213 93 K C -1.703 174.930 176.600 0.055 0.000 1.050 93 K CA 1.516 57.828 56.287 0.041 0.000 0.935 93 K CB -1.359 31.155 32.500 0.022 0.000 0.722 93 K HN 0.534 nan 8.250 nan 0.000 0.468 94 P HA 0.168 nan 4.420 nan 0.000 0.286 94 P C -1.518 175.848 177.300 0.110 0.000 1.321 94 P CA -0.145 63.006 63.100 0.085 0.000 0.790 94 P CB 1.682 33.442 31.700 0.100 0.000 0.897 95 A N 4.572 127.442 122.820 0.083 0.000 2.327 95 A HA 0.669 4.944 4.320 -0.075 0.000 0.283 95 A C 0.331 177.936 177.584 0.035 0.000 1.127 95 A CA -0.635 51.460 52.037 0.097 0.000 0.810 95 A CB 0.040 19.093 19.000 0.088 0.000 1.066 95 A HN 0.662 nan 8.150 nan 0.000 0.492 96 I N -1.162 119.383 120.570 -0.042 0.000 2.982 96 I HA 0.533 4.658 4.170 -0.075 0.000 0.312 96 I C -0.414 175.550 176.117 -0.254 0.000 1.041 96 I CA -1.160 60.033 61.300 -0.177 0.000 1.053 96 I CB 1.325 39.117 38.000 -0.347 0.000 1.248 96 I HN 0.438 nan 8.210 nan 0.000 0.471 97 Q N 2.231 121.913 119.800 -0.197 0.000 2.394 97 Q HA 0.323 4.618 4.340 -0.075 0.000 0.248 97 Q C -0.920 174.886 176.000 -0.324 0.000 0.992 97 Q CA 0.283 55.999 55.803 -0.144 0.000 0.888 97 Q CB 0.460 29.174 28.738 -0.041 0.000 1.257 97 Q HN 0.601 nan 8.270 nan 0.000 0.462 98 H N 1.178 120.266 119.070 0.029 0.000 2.906 98 H HA 0.131 4.642 4.556 -0.075 0.000 0.324 98 H C 0.456 175.758 175.328 -0.044 0.000 0.973 98 H CA -0.314 55.755 56.048 0.034 0.000 1.321 98 H CB 1.585 31.368 29.762 0.036 0.000 1.535 98 H HN 0.614 nan 8.280 nan 0.000 0.518 99 K N 2.993 123.372 120.400 -0.036 0.000 2.116 99 K HA -0.010 4.265 4.320 -0.075 0.000 0.203 99 K C -0.393 175.923 176.600 -0.475 0.000 1.052 99 K CA 1.106 57.169 56.287 -0.373 0.000 0.952 99 K CB 0.413 32.429 32.500 -0.808 0.000 0.729 99 K HN 0.280 nan 8.250 nan 0.000 0.446 100 Y N -0.086 120.233 120.300 0.031 0.000 2.496 100 Y HA 0.462 4.967 4.550 -0.076 0.000 0.331 100 Y C 0.914 176.835 175.900 0.035 0.000 1.140 100 Y CA -0.964 57.150 58.100 0.025 0.000 1.166 100 Y CB 1.204 39.680 38.460 0.027 0.000 1.249 100 Y HN 0.024 nan 8.280 nan 0.000 0.479 101 G N 0.937 109.835 108.800 0.164 0.000 2.634 101 G HA2 0.253 4.168 3.960 -0.075 0.000 0.255 101 G HA3 0.253 4.168 3.960 -0.075 0.000 0.255 101 G C -1.981 172.947 174.900 0.046 0.000 1.205 101 G CA -1.206 43.930 45.100 0.061 0.000 0.884 101 G HN 0.434 nan 8.290 nan 0.000 0.549 102 P HA -0.189 nan 4.420 nan 0.000 0.216 102 P C 1.717 179.004 177.300 -0.023 0.000 1.153 102 P CA 1.676 64.752 63.100 -0.040 0.000 0.858 102 P CB 0.093 31.750 31.700 -0.071 0.000 0.789 103 N N -0.553 118.137 118.700 -0.018 0.000 2.120 103 N HA -0.109 4.586 4.740 -0.075 0.000 0.188 103 N C 1.558 177.060 175.510 -0.013 0.000 1.024 103 N CA 1.421 54.458 53.050 -0.022 0.000 0.852 103 N CB -1.634 36.841 38.487 -0.019 0.000 1.003 103 N HN 0.037 nan 8.380 nan 0.000 0.424 104 V N 1.141 121.059 119.914 0.006 0.000 2.427 104 V HA -0.134 3.940 4.120 -0.075 0.000 0.248 104 V C 2.353 178.441 176.094 -0.011 0.000 1.051 104 V CA 1.624 63.914 62.300 -0.018 0.000 1.048 104 V CB -0.574 31.242 31.823 -0.010 0.000 0.666 104 V HN 0.327 nan 8.190 nan 0.000 0.456 105 E N -0.201 120.031 120.200 0.053 0.000 2.047 105 E HA -0.235 4.070 4.350 -0.075 0.000 0.191 105 E C 2.158 178.824 176.600 0.111 0.000 0.987 105 E CA 1.385 57.847 56.400 0.103 0.000 0.799 105 E CB -0.244 29.550 29.700 0.156 0.000 0.752 105 E HN 0.435 nan 8.360 nan 0.000 0.449 106 L N 1.246 122.490 121.223 0.036 0.000 1.990 106 L HA -0.216 4.079 4.340 -0.075 0.000 0.213 106 L C 2.124 179.049 176.870 0.092 0.000 1.072 106 L CA 1.693 56.505 54.840 -0.047 0.000 0.755 106 L CB -0.372 41.600 42.059 -0.145 0.000 0.889 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 L N -1.276 119.965 121.223 0.029 0.000 2.093 107 L HA -0.181 4.114 4.340 -0.075 0.000 0.208 107 L C 2.358 179.237 176.870 0.015 0.000 1.085 107 L CA 1.640 56.489 54.840 0.016 0.000 0.755 107 L CB -0.952 41.089 42.059 -0.030 0.000 0.904 107 L HN 0.300 nan 8.230 nan 0.000 0.435 108 T N -0.416 114.136 114.554 -0.002 0.000 2.821 108 T HA -0.104 4.201 4.350 -0.075 0.000 0.267 108 T C 1.855 176.544 174.700 -0.018 0.000 1.046 108 T CA 1.245 63.316 62.100 -0.048 0.000 1.139 108 T CB -0.451 68.365 68.868 -0.088 0.000 0.871 108 T HN 0.555 nan 8.240 nan 0.000 0.454 109 G N 1.707 110.540 108.800 0.054 0.000 2.440 109 G HA2 -0.227 3.687 3.960 -0.075 0.000 0.218 109 G HA3 -0.227 3.687 3.960 -0.075 0.000 0.218 109 G C 1.252 176.113 174.900 -0.066 0.000 1.154 109 G CA 0.900 45.944 45.100 -0.094 0.000 0.767 109 G HN 0.390 nan 8.290 nan 0.000 0.552 110 D N 0.446 120.894 120.400 0.081 0.000 2.264 110 D HA -0.024 4.571 4.640 -0.075 0.000 0.208 110 D C 2.494 178.810 176.300 0.026 0.000 0.966 110 D CA 1.102 55.141 54.000 0.066 0.000 0.864 110 D CB -0.323 40.531 40.800 0.089 0.000 0.933 110 D HN 0.378 nan 8.370 nan 0.000 0.499 111 G N -0.075 108.720 108.800 -0.008 0.000 2.595 111 G HA2 -0.006 3.908 3.960 -0.075 0.000 0.213 111 G HA3 -0.006 3.908 3.960 -0.075 0.000 0.213 111 G C 1.697 176.599 174.900 0.002 0.000 1.141 111 G CA -0.202 44.885 45.100 -0.022 0.000 0.806 111 G HN 0.212 nan 8.290 nan 0.000 0.530 112 I N 0.456 121.013 120.570 -0.022 0.000 2.286 112 I HA -0.103 4.022 4.170 -0.075 0.000 0.245 112 I C 2.703 178.834 176.117 0.024 0.000 1.104 112 I CA 0.334 61.634 61.300 -0.000 0.000 1.397 112 I CB 0.002 37.958 38.000 -0.073 0.000 1.072 112 I HN -0.004 nan 8.210 nan 0.000 0.417 113 V N 2.280 122.182 119.914 -0.020 0.000 2.233 113 V HA -0.182 3.893 4.120 -0.075 0.000 0.247 113 V C -0.299 175.803 176.094 0.014 0.000 1.050 113 V CA 2.299 64.576 62.300 -0.038 0.000 1.010 113 V CB -2.080 29.756 31.823 0.021 0.000 0.637 113 V HN 0.347 nan 8.190 nan 0.000 0.444 114 P HA -0.213 nan 4.420 nan 0.000 0.220 114 P C 1.768 179.184 177.300 0.193 0.000 1.148 114 P CA 1.574 64.824 63.100 0.250 0.000 0.803 114 P CB -0.203 31.622 31.700 0.208 0.000 0.782 115 F N 1.513 121.460 119.950 -0.005 0.000 2.161 115 F HA -0.123 4.364 4.527 -0.068 0.000 0.300 115 F C 2.365 178.131 175.800 -0.057 0.000 1.089 115 F CA 1.514 59.510 58.000 -0.007 0.000 1.282 115 F CB -0.612 38.381 39.000 -0.012 0.000 1.010 115 F HN -0.071 nan 8.300 nan 0.000 0.485 116 G N -0.268 108.393 108.800 -0.231 0.000 2.418 116 G HA2 -0.285 3.630 3.960 -0.075 0.000 0.217 116 G HA3 -0.285 3.630 3.960 -0.075 0.000 0.217 116 G C 1.347 175.991 174.900 -0.426 0.000 1.158 116 G CA 0.862 45.709 45.100 -0.421 0.000 0.771 116 G HN 0.355 nan 8.290 nan 0.000 0.545 117 F N 0.830 120.744 119.950 -0.061 0.000 2.259 117 F HA 0.107 4.591 4.527 -0.072 0.000 0.298 117 F C 2.449 178.209 175.800 -0.067 0.000 1.088 117 F CA 0.928 58.900 58.000 -0.047 0.000 1.358 117 F CB -0.422 38.569 39.000 -0.016 0.000 1.040 117 F HN 0.250 nan 8.300 nan 0.000 0.505 118 E N 0.784 121.008 120.200 0.041 0.000 2.051 118 E HA -0.197 4.108 4.350 -0.075 0.000 0.192 118 E C 2.244 178.774 176.600 -0.116 0.000 0.991 118 E CA 1.219 57.610 56.400 -0.015 0.000 0.799 118 E CB -0.229 29.467 29.700 -0.006 0.000 0.748 118 E HN 0.374 nan 8.360 nan 0.000 0.449 119 L N 0.553 121.594 121.223 -0.303 0.000 1.989 119 L HA -0.237 4.058 4.340 -0.075 0.000 0.211 119 L C 2.710 179.538 176.870 -0.071 0.000 1.071 119 L CA 1.019 55.715 54.840 -0.239 0.000 0.749 119 L CB -0.489 41.388 42.059 -0.303 0.000 0.890 119 L HN 0.268 nan 8.230 nan 0.000 0.431 120 L N -0.365 120.828 121.223 -0.050 0.000 1.989 120 L HA -0.255 4.040 4.340 -0.075 0.000 0.211 120 L C 2.888 179.776 176.870 0.029 0.000 1.071 120 L CA 1.455 56.300 54.840 0.009 0.000 0.749 120 L CB -0.699 41.394 42.059 0.056 0.000 0.890 120 L HN 0.273 nan 8.230 nan 0.000 0.431 121 A N -0.063 122.784 122.820 0.044 0.000 1.940 121 A HA -0.160 4.115 4.320 -0.075 0.000 0.219 121 A C 2.259 179.860 177.584 0.027 0.000 1.176 121 A CA 1.817 53.879 52.037 0.041 0.000 0.631 121 A CB -1.206 17.824 19.000 0.050 0.000 0.814 121 A HN 0.492 nan 8.150 nan 0.000 0.446 122 G N -0.627 108.184 108.800 0.019 0.000 2.744 122 G HA2 0.066 3.981 3.960 -0.075 0.000 0.211 122 G HA3 0.066 3.981 3.960 -0.075 0.000 0.211 122 G C 1.450 176.365 174.900 0.025 0.000 1.143 122 G CA 1.168 46.280 45.100 0.021 0.000 0.788 122 G HN 0.834 nan 8.290 nan 0.000 0.534 123 S N -0.252 115.463 115.700 0.025 0.000 2.575 123 S HA 0.232 4.657 4.470 -0.075 0.000 0.215 123 S C 0.620 175.232 174.600 0.020 0.000 0.966 123 S CA -0.395 57.822 58.200 0.029 0.000 0.911 123 S CB 0.236 63.452 63.200 0.026 0.000 0.780 123 S HN -0.061 nan 8.310 nan 0.000 0.514 124 V N 3.494 123.420 119.914 0.019 0.000 2.493 124 V HA 0.123 4.198 4.120 -0.075 0.000 0.292 124 V C 0.285 176.388 176.094 0.015 0.000 1.016 124 V CA 0.012 62.321 62.300 0.016 0.000 1.097 124 V CB 0.215 32.047 31.823 0.016 0.000 0.947 124 V HN 0.420 nan 8.190 nan 0.000 0.479 125 D N 8.496 128.903 120.400 0.012 0.000 2.313 125 D HA 0.229 4.824 4.640 -0.075 0.000 0.239 125 D C -0.904 175.402 176.300 0.010 0.000 1.142 125 D CA -2.127 51.880 54.000 0.011 0.000 0.847 125 D CB 2.029 42.834 40.800 0.009 0.000 1.082 125 D HN 0.259 nan 8.370 nan 0.000 0.480 126 P HA -0.184 nan 4.420 nan 0.000 0.215 126 P C 0.756 178.061 177.300 0.008 0.000 1.157 126 P CA 0.971 64.077 63.100 0.009 0.000 0.874 126 P CB 0.151 31.857 31.700 0.010 0.000 0.790 127 A N -0.356 122.468 122.820 0.008 0.000 2.265 127 A HA 0.026 4.301 4.320 -0.075 0.000 0.213 127 A C 0.855 178.443 177.584 0.006 0.000 1.255 127 A CA 0.084 52.125 52.037 0.006 0.000 0.862 127 A CB -0.650 18.354 19.000 0.006 0.000 0.852 127 A HN 0.104 nan 8.150 nan 0.000 0.484 128 R N -0.324 120.180 120.500 0.006 0.000 2.358 128 R HA 0.263 4.558 4.340 -0.075 0.000 0.309 128 R C 0.239 176.542 176.300 0.006 0.000 1.026 128 R CA -0.136 55.967 56.100 0.005 0.000 0.909 128 R CB 0.678 30.981 30.300 0.005 0.000 1.153 128 R HN 0.241 nan 8.270 nan 0.000 0.515 129 T N 1.105 115.663 114.554 0.006 0.000 2.570 129 T HA -0.174 4.131 4.350 -0.075 0.000 0.266 129 T C 0.927 175.630 174.700 0.006 0.000 1.071 129 T CA 1.654 63.757 62.100 0.006 0.000 1.172 129 T CB -0.020 68.851 68.868 0.005 0.000 0.864 129 T HN 0.512 nan 8.240 nan 0.000 0.421 130 D N 0.784 121.188 120.400 0.006 0.000 2.363 130 D HA 0.015 4.610 4.640 -0.075 0.000 0.226 130 D C 1.396 177.701 176.300 0.007 0.000 1.020 130 D CA 0.229 54.233 54.000 0.007 0.000 0.892 130 D CB -0.305 40.500 40.800 0.008 0.000 0.900 130 D HN 0.317 nan 8.370 nan 0.000 0.531 131 D N 1.036 121.440 120.400 0.007 0.000 2.108 131 D HA -0.129 4.466 4.640 -0.075 0.000 0.190 131 D C -0.710 175.596 176.300 0.009 0.000 0.995 131 D CA 1.096 55.101 54.000 0.007 0.000 0.834 131 D CB -1.140 39.664 40.800 0.007 0.000 0.967 131 D HN 0.150 nan 8.370 nan 0.000 0.446 132 P HA -0.151 nan 4.420 nan 0.000 0.217 132 P C 0.793 178.099 177.300 0.009 0.000 1.158 132 P CA 1.610 64.716 63.100 0.010 0.000 0.887 132 P CB -0.009 31.695 31.700 0.008 0.000 0.792 133 D N -1.382 119.023 120.400 0.009 0.000 2.144 133 D HA -0.110 4.485 4.640 -0.075 0.000 0.200 133 D C 2.069 178.376 176.300 0.011 0.000 0.978 133 D CA 0.955 54.960 54.000 0.008 0.000 0.833 133 D CB -0.164 40.640 40.800 0.008 0.000 0.961 133 D HN 0.245 nan 8.370 nan 0.000 0.470 134 R N 0.345 120.851 120.500 0.012 0.000 2.075 134 R HA 0.053 4.348 4.340 -0.075 0.000 0.226 134 R C 2.595 178.905 176.300 0.016 0.000 1.114 134 R CA 0.472 56.580 56.100 0.013 0.000 0.972 134 R CB -0.079 30.228 30.300 0.011 0.000 0.869 134 R HN 0.169 nan 8.270 nan 0.000 0.437 135 I N 0.812 121.392 120.570 0.017 0.000 2.286 135 I HA -0.257 3.868 4.170 -0.075 0.000 0.248 135 I C 2.265 178.400 176.117 0.031 0.000 1.115 135 I CA 0.734 62.048 61.300 0.024 0.000 1.392 135 I CB -0.164 37.849 38.000 0.022 0.000 1.065 135 I HN 0.141 nan 8.210 nan 0.000 0.418 136 L N 1.010 122.245 121.223 0.020 0.000 2.027 136 L HA -0.184 4.111 4.340 -0.075 0.000 0.206 136 L C 2.626 179.505 176.870 0.015 0.000 1.074 136 L CA 1.779 56.627 54.840 0.014 0.000 0.745 136 L CB -0.674 41.388 42.059 0.005 0.000 0.898 136 L HN 0.078 nan 8.230 nan 0.000 0.433 137 R N -1.085 119.425 120.500 0.016 0.000 2.081 137 R HA -0.124 4.171 4.340 -0.075 0.000 0.235 137 R C 2.083 178.399 176.300 0.028 0.000 1.131 137 R CA 1.775 57.886 56.100 0.018 0.000 0.960 137 R CB -0.257 30.053 30.300 0.017 0.000 0.856 137 R HN 0.358 nan 8.270 nan 0.000 0.436 138 V N 1.087 121.022 119.914 0.035 0.000 2.427 138 V HA -0.223 3.852 4.120 -0.075 0.000 0.248 138 V C 2.267 178.411 176.094 0.084 0.000 1.051 138 V CA 1.571 63.900 62.300 0.047 0.000 1.048 138 V CB -0.273 31.572 31.823 0.036 0.000 0.666 138 V HN 0.342 nan 8.190 nan 0.000 0.456 139 I N -0.446 120.182 120.570 0.097 0.000 2.286 139 I HA -0.254 3.870 4.170 -0.075 0.000 0.248 139 I C 2.222 178.395 176.117 0.093 0.000 1.115 139 I CA 1.728 63.124 61.300 0.160 0.000 1.392 139 I CB -0.218 37.835 38.000 0.088 0.000 1.065 139 I HN 0.257 nan 8.210 nan 0.000 0.418 140 I N 0.184 120.774 120.570 0.033 0.000 2.252 140 I HA -0.231 3.894 4.170 -0.075 0.000 0.245 140 I C 2.548 178.685 176.117 0.034 0.000 1.102 140 I CA 1.111 62.416 61.300 0.009 0.000 1.385 140 I CB -0.361 37.638 38.000 -0.002 0.000 1.064 140 I HN 0.211 nan 8.210 nan 0.000 0.414 141 E N 0.908 121.136 120.200 0.047 0.000 2.051 141 E HA -0.186 4.119 4.350 -0.075 0.000 0.192 141 E C 2.314 178.953 176.600 0.065 0.000 0.991 141 E CA 1.401 57.827 56.400 0.044 0.000 0.799 141 E CB -0.184 29.539 29.700 0.038 0.000 0.748 141 E HN 0.522 nan 8.360 nan 0.000 0.449 142 I N 1.509 122.142 120.570 0.106 0.000 2.202 142 I HA -0.258 3.867 4.170 -0.075 0.000 0.242 142 I C 2.663 178.897 176.117 0.196 0.000 1.091 142 I CA 1.363 62.743 61.300 0.133 0.000 1.368 142 I CB -0.375 37.714 38.000 0.148 0.000 1.058 142 I HN 0.066 nan 8.210 nan 0.000 0.410 143 S N 0.901 116.758 115.700 0.260 0.000 2.382 143 S HA -0.173 4.252 4.470 -0.075 0.000 0.228 143 S C 2.107 176.758 174.600 0.085 0.000 1.027 143 S CA 0.825 59.144 58.200 0.197 0.000 0.991 143 S CB -0.464 62.701 63.200 -0.058 0.000 0.823 143 S HN 0.381 nan 8.310 nan 0.000 0.469 144 R N 1.276 121.807 120.500 0.052 0.000 2.073 144 R HA 0.171 4.466 4.340 -0.075 0.000 0.229 144 R C 2.757 179.073 176.300 0.026 0.000 1.120 144 R CA 1.155 57.270 56.100 0.026 0.000 0.967 144 R CB -0.691 29.618 30.300 0.015 0.000 0.862 144 R HN 0.561 nan 8.270 nan 0.000 0.436 145 A N 0.358 123.199 122.820 0.034 0.000 1.969 145 A HA -0.051 4.224 4.320 -0.075 0.000 0.218 145 A C 2.036 179.630 177.584 0.017 0.000 1.169 145 A CA 1.616 53.663 52.037 0.018 0.000 0.635 145 A CB -0.515 18.496 19.000 0.019 0.000 0.810 145 A HN 0.455 nan 8.150 nan 0.000 0.445 146 G N -0.981 107.844 108.800 0.043 0.000 3.141 146 G HA2 0.421 4.336 3.960 -0.075 0.000 0.218 146 G HA3 0.421 4.336 3.960 -0.075 0.000 0.218 146 G C 0.667 175.587 174.900 0.033 0.000 1.170 146 G CA 0.599 45.720 45.100 0.035 0.000 0.769 146 G HN 0.707 nan 8.290 nan 0.000 0.546 147 G N 0.370 109.187 108.800 0.028 0.000 2.532 147 G HA2 0.493 4.408 3.960 -0.075 0.000 0.291 147 G HA3 0.493 4.408 3.960 -0.075 0.000 0.291 147 G C -0.681 174.220 174.900 0.003 0.000 1.349 147 G CA -0.736 44.374 45.100 0.017 0.000 1.038 147 G HN -0.072 nan 8.290 nan 0.000 0.518 148 P HA -0.118 nan 4.420 nan 0.000 0.218 148 P C 0.766 178.060 177.300 -0.009 0.000 1.146 148 P CA 1.384 64.476 63.100 -0.013 0.000 0.813 148 P CB 0.363 32.050 31.700 -0.020 0.000 0.778 149 E N -0.962 119.236 120.200 -0.004 0.000 2.501 149 E HA 0.193 4.498 4.350 -0.075 0.000 0.201 149 E C 1.350 177.944 176.600 -0.009 0.000 1.016 149 E CA -0.126 56.275 56.400 0.002 0.000 0.920 149 E CB 0.469 30.172 29.700 0.005 0.000 1.023 149 E HN 0.262 nan 8.360 nan 0.000 0.474 150 G N 0.818 109.609 108.800 -0.016 0.000 3.434 150 G HA2 0.044 3.959 3.960 -0.075 0.000 0.197 150 G HA3 0.044 3.959 3.960 -0.075 0.000 0.197 150 G C 0.917 175.787 174.900 -0.051 0.000 1.559 150 G CA -0.253 44.827 45.100 -0.033 0.000 0.852 150 G HN 0.027 nan 8.290 nan 0.000 0.682 151 M N -0.141 119.429 119.600 -0.049 0.000 2.106 151 M HA -0.056 4.378 4.480 -0.075 0.000 0.259 151 M C 2.482 178.750 176.300 -0.052 0.000 1.068 151 M CA 1.553 56.811 55.300 -0.070 0.000 1.100 151 M CB -0.373 32.196 32.600 -0.052 0.000 1.351 151 M HN 0.380 nan 8.290 nan 0.000 0.404 152 I N -0.718 119.839 120.570 -0.021 0.000 2.286 152 I HA -0.293 3.832 4.170 -0.075 0.000 0.248 152 I C 2.310 178.445 176.117 0.030 0.000 1.115 152 I CA 1.122 62.424 61.300 0.003 0.000 1.392 152 I CB -0.351 37.651 38.000 0.002 0.000 1.065 152 I HN 0.281 nan 8.210 nan 0.000 0.418 153 S N 0.554 116.264 115.700 0.017 0.000 2.368 153 S HA -0.120 4.305 4.470 -0.075 0.000 0.225 153 S C 2.121 176.752 174.600 0.052 0.000 1.030 153 S CA 1.369 59.606 58.200 0.061 0.000 0.999 153 S CB -0.604 62.621 63.200 0.042 0.000 0.844 153 S HN 0.649 nan 8.310 nan 0.000 0.459 154 G N 1.633 110.406 108.800 -0.045 0.000 2.421 154 G HA2 -0.144 3.771 3.960 -0.075 0.000 0.216 154 G HA3 -0.144 3.771 3.960 -0.075 0.000 0.216 154 G C 1.345 176.220 174.900 -0.042 0.000 1.171 154 G CA 0.664 45.704 45.100 -0.101 0.000 0.775 154 G HN 0.431 nan 8.290 nan 0.000 0.543 155 L N -0.416 120.792 121.223 -0.025 0.000 2.012 155 L HA -0.112 4.183 4.340 -0.075 0.000 0.210 155 L C 2.647 179.550 176.870 0.055 0.000 1.073 155 L CA 1.623 56.462 54.840 -0.002 0.000 0.748 155 L CB -0.604 41.455 42.059 0.001 0.000 0.891 155 L HN 0.295 nan 8.230 nan 0.000 0.431 156 H N 0.239 119.310 119.070 0.002 0.000 2.290 156 H HA -0.127 4.384 4.556 -0.076 0.000 0.298 156 H C 2.355 177.722 175.328 0.065 0.000 1.087 156 H CA 1.679 57.744 56.048 0.028 0.000 1.291 156 H CB 0.138 29.918 29.762 0.029 0.000 1.369 156 H HN -0.023 nan 8.280 nan 0.000 0.492 157 R N 0.557 121.072 120.500 0.026 0.000 2.148 157 R HA -0.096 4.199 4.340 -0.075 0.000 0.227 157 R C 2.314 178.697 176.300 0.138 0.000 1.103 157 R CA 1.205 57.340 56.100 0.058 0.000 0.983 157 R CB -0.548 29.800 30.300 0.080 0.000 0.874 157 R HN 0.641 nan 8.270 nan 0.000 0.451 158 E N 1.395 121.641 120.200 0.077 0.000 2.160 158 E HA -0.203 4.102 4.350 -0.075 0.000 0.195 158 E C 1.132 177.783 176.600 0.086 0.000 0.991 158 E CA 1.205 57.666 56.400 0.101 0.000 0.810 158 E CB 0.096 29.824 29.700 0.047 0.000 0.742 158 E HN 0.412 nan 8.360 nan 0.000 0.466 159 E N -0.038 120.175 120.200 0.022 0.000 2.333 159 E HA -0.175 4.130 4.350 -0.075 0.000 0.198 159 E C 1.408 178.002 176.600 -0.010 0.000 1.007 159 E CA 0.899 57.294 56.400 -0.009 0.000 0.845 159 E CB 0.073 29.741 29.700 -0.054 0.000 0.766 159 E HN 0.390 nan 8.360 nan 0.000 0.507 160 E N 0.180 120.392 120.200 0.019 0.000 2.474 160 E HA 0.068 4.373 4.350 -0.075 0.000 0.194 160 E C 0.167 176.714 176.600 -0.089 0.000 1.041 160 E CA -0.167 56.211 56.400 -0.036 0.000 0.874 160 E CB 0.359 30.046 29.700 -0.022 0.000 0.914 160 E HN 0.203 nan 8.360 nan 0.000 0.498 161 I N 1.982 122.563 120.570 0.018 0.000 2.618 161 I HA -0.033 4.092 4.170 -0.075 0.000 0.284 161 I C -0.336 175.777 176.117 -0.007 0.000 1.146 161 I CA 0.074 61.367 61.300 -0.012 0.000 1.425 161 I CB 0.703 38.756 38.000 0.088 0.000 1.383 161 I HN -0.190 nan 8.210 nan 0.000 0.562 162 V N 6.144 126.036 119.914 -0.037 0.000 2.407 162 V HA 0.115 4.190 4.120 -0.075 0.000 0.291 162 V C -0.441 175.705 176.094 0.086 0.000 1.018 162 V CA -1.034 61.274 62.300 0.013 0.000 0.842 162 V CB 1.577 33.378 31.823 -0.036 0.000 0.996 162 V HN 0.843 nan 8.190 nan 0.000 0.426 163 D N 3.753 124.255 120.400 0.171 0.000 2.795 163 D HA -0.059 4.536 4.640 -0.075 0.000 0.221 163 D C 1.145 177.539 176.300 0.156 0.000 1.108 163 D CA 0.962 55.093 54.000 0.217 0.000 0.832 163 D CB 0.363 41.208 40.800 0.075 0.000 1.183 163 D HN 1.157 nan 8.370 nan 0.000 0.503 164 G N 2.366 111.302 108.800 0.227 0.000 2.424 164 G HA2 -0.334 3.581 3.960 -0.075 0.000 0.290 164 G HA3 -0.334 3.581 3.960 -0.075 0.000 0.290 164 G C 0.595 175.533 174.900 0.064 0.000 0.912 164 G CA 0.791 45.968 45.100 0.129 0.000 1.142 164 G HN 0.886 nan 8.290 nan 0.000 0.501 165 N N -1.812 116.913 118.700 0.043 0.000 1.842 165 N HA -0.027 4.668 4.740 -0.075 0.000 0.226 165 N C 0.071 175.550 175.510 -0.052 0.000 1.431 165 N CA 0.679 53.724 53.050 -0.008 0.000 0.722 165 N CB 0.467 38.944 38.487 -0.017 0.000 1.040 165 N HN 0.230 nan 8.380 nan 0.000 0.534 166 T N 0.912 115.426 114.554 -0.066 0.000 2.829 166 T HA 0.420 4.725 4.350 -0.075 0.000 0.282 166 T C 0.287 174.952 174.700 -0.060 0.000 0.990 166 T CA -0.373 61.654 62.100 -0.121 0.000 1.028 166 T CB 1.594 70.355 68.868 -0.177 0.000 0.951 166 T HN 0.244 nan 8.240 nan 0.000 0.460 167 S N 2.919 118.609 115.700 -0.017 0.000 2.593 167 S HA 0.256 4.681 4.470 -0.075 0.000 0.269 167 S C 1.477 176.113 174.600 0.060 0.000 1.334 167 S CA -0.789 57.429 58.200 0.030 0.000 1.015 167 S CB 0.273 63.503 63.200 0.050 0.000 0.912 167 S HN 0.619 nan 8.310 nan 0.000 0.541 168 L N 0.509 121.759 121.223 0.046 0.000 2.083 168 L HA -0.104 4.190 4.340 -0.075 0.000 0.209 168 L C 2.158 179.070 176.870 0.069 0.000 1.083 168 L CA 1.351 56.218 54.840 0.046 0.000 0.752 168 L CB -0.601 41.478 42.059 0.034 0.000 0.899 168 L HN 0.687 nan 8.230 nan 0.000 0.433 169 D N -0.410 120.039 120.400 0.081 0.000 2.117 169 D HA -0.223 4.372 4.640 -0.075 0.000 0.197 169 D C 1.914 178.288 176.300 0.123 0.000 0.987 169 D CA 1.268 55.320 54.000 0.087 0.000 0.829 169 D CB -0.102 40.743 40.800 0.075 0.000 0.961 169 D HN 0.214 nan 8.370 nan 0.000 0.460 170 F N 0.935 120.897 119.950 0.021 0.000 2.113 170 F HA -0.052 4.430 4.527 -0.073 0.000 0.297 170 F C 2.245 178.083 175.800 0.064 0.000 1.103 170 F CA 0.955 58.979 58.000 0.040 0.000 1.248 170 F CB -0.116 38.880 39.000 -0.005 0.000 0.999 170 F HN -0.140 nan 8.300 nan 0.000 0.475 171 I N 0.230 120.924 120.570 0.208 0.000 2.226 171 I HA -0.300 3.825 4.170 -0.075 0.000 0.245 171 I C 2.450 178.587 176.117 0.033 0.000 1.100 171 I CA 1.825 63.181 61.300 0.093 0.000 1.374 171 I CB -0.614 37.396 38.000 0.016 0.000 1.057 171 I HN 0.261 nan 8.210 nan 0.000 0.413 172 E N 0.457 120.681 120.200 0.040 0.000 2.110 172 E HA -0.297 4.008 4.350 -0.075 0.000 0.193 172 E C 2.247 178.847 176.600 0.000 0.000 0.988 172 E CA 1.397 57.811 56.400 0.023 0.000 0.804 172 E CB -0.161 29.561 29.700 0.037 0.000 0.745 172 E HN 0.513 nan 8.360 nan 0.000 0.458 173 Y N 0.630 120.853 120.300 -0.128 0.000 2.163 173 Y HA -0.205 4.302 4.550 -0.072 0.000 0.288 173 Y C 2.104 177.890 175.900 -0.189 0.000 1.136 173 Y CA 1.462 59.455 58.100 -0.177 0.000 1.147 173 Y CB -0.368 37.922 38.460 -0.284 0.000 0.987 173 Y HN -0.108 nan 8.280 nan 0.000 0.509 174 V N -0.854 118.919 119.914 -0.234 0.000 2.282 174 V HA -0.419 3.656 4.120 -0.075 0.000 0.249 174 V C 2.590 178.590 176.094 -0.157 0.000 1.057 174 V CA 2.017 64.186 62.300 -0.219 0.000 1.032 174 V CB -1.142 30.635 31.823 -0.077 0.000 0.645 174 V HN 0.640 nan 8.190 nan 0.000 0.447 175 C N -0.562 118.712 119.300 -0.043 0.000 2.425 175 C HA -0.159 4.256 4.460 -0.075 0.000 0.277 175 C C 2.780 177.765 174.990 -0.008 0.000 1.280 175 C CA 1.383 60.459 59.018 0.098 0.000 1.744 175 C CB -0.942 26.841 27.740 0.072 0.000 1.989 175 C HN 0.607 nan 8.230 nan 0.000 0.491 176 K N 0.777 121.085 120.400 -0.154 0.000 2.057 176 K HA -0.164 4.111 4.320 -0.075 0.000 0.207 176 K C 2.020 178.467 176.600 -0.255 0.000 1.049 176 K CA 1.302 57.470 56.287 -0.198 0.000 0.931 176 K CB -0.021 32.333 32.500 -0.243 0.000 0.714 176 K HN 0.257 nan 8.250 nan 0.000 0.440 177 K N 1.008 121.168 120.400 -0.401 0.000 2.062 177 K HA -0.116 4.159 4.320 -0.075 0.000 0.205 177 K C 2.020 178.484 176.600 -0.226 0.000 1.051 177 K CA 1.261 57.346 56.287 -0.336 0.000 0.941 177 K CB -0.175 32.067 32.500 -0.430 0.000 0.719 177 K HN 0.207 nan 8.250 nan 0.000 0.440 178 K N -0.582 119.667 120.400 -0.251 0.000 2.116 178 K HA -0.073 4.202 4.320 -0.075 0.000 0.203 178 K C 1.401 177.722 176.600 -0.464 0.000 1.052 178 K CA 1.161 57.226 56.287 -0.370 0.000 0.952 178 K CB 0.165 32.367 32.500 -0.498 0.000 0.729 178 K HN 0.081 nan 8.250 nan 0.000 0.446 179 Y N -1.542 118.709 120.300 -0.081 0.000 2.594 179 Y HA 0.255 4.758 4.550 -0.080 0.000 0.283 179 Y C 2.326 178.139 175.900 -0.146 0.000 1.140 179 Y CA 0.193 58.239 58.100 -0.090 0.000 1.261 179 Y CB -0.518 37.819 38.460 -0.205 0.000 1.358 179 Y HN 0.071 nan 8.280 nan 0.000 0.513 180 G N 0.733 109.506 108.800 -0.045 0.000 2.440 180 G HA2 -0.218 3.696 3.960 -0.075 0.000 0.218 180 G HA3 -0.218 3.696 3.960 -0.075 0.000 0.218 180 G C 1.418 176.282 174.900 -0.061 0.000 1.154 180 G CA 1.293 46.323 45.100 -0.116 0.000 0.767 180 G HN 0.248 nan 8.290 nan 0.000 0.552 181 E N 0.120 120.282 120.200 -0.063 0.000 2.106 181 E HA -0.029 4.276 4.350 -0.075 0.000 0.192 181 E C 2.611 179.211 176.600 0.001 0.000 0.984 181 E CA 0.519 56.890 56.400 -0.048 0.000 0.806 181 E CB -0.314 29.349 29.700 -0.062 0.000 0.750 181 E HN 0.318 nan 8.360 nan 0.000 0.458 182 M N 0.078 119.702 119.600 0.039 0.000 2.132 182 M HA -0.096 4.339 4.480 -0.075 0.000 0.263 182 M C 2.107 178.458 176.300 0.085 0.000 1.065 182 M CA 1.373 56.709 55.300 0.061 0.000 1.122 182 M CB -0.996 31.653 32.600 0.081 0.000 1.365 182 M HN 0.252 nan 8.290 nan 0.000 0.411 183 H N -0.623 118.419 119.070 -0.046 0.000 2.357 183 H HA -0.040 4.480 4.556 -0.061 0.000 0.301 183 H C 1.986 177.279 175.328 -0.059 0.000 1.082 183 H CA 1.316 57.328 56.048 -0.060 0.000 1.342 183 H CB 0.179 29.883 29.762 -0.097 0.000 1.389 183 H HN 0.380 nan 8.280 nan 0.000 0.511 184 A N 0.577 123.428 122.820 0.052 0.000 1.908 184 A HA -0.211 4.064 4.320 -0.075 0.000 0.218 184 A C 2.688 180.279 177.584 0.011 0.000 1.181 184 A CA 1.495 53.527 52.037 -0.007 0.000 0.627 184 A CB -1.289 17.675 19.000 -0.060 0.000 0.818 184 A HN 0.604 nan 8.150 nan 0.000 0.445 185 C N -0.603 118.705 119.300 0.012 0.000 2.429 185 C HA 0.053 4.468 4.460 -0.075 0.000 0.277 185 C C 2.921 177.917 174.990 0.011 0.000 1.262 185 C CA 1.245 60.271 59.018 0.012 0.000 1.733 185 C CB -1.570 26.177 27.740 0.012 0.000 2.010 185 C HN 0.594 nan 8.230 nan 0.000 0.483 186 G N 0.020 108.819 108.800 -0.001 0.000 2.418 186 G HA2 0.013 3.928 3.960 -0.075 0.000 0.217 186 G HA3 0.013 3.928 3.960 -0.075 0.000 0.217 186 G C 2.000 176.911 174.900 0.019 0.000 1.158 186 G CA 1.117 46.211 45.100 -0.010 0.000 0.771 186 G HN 0.765 nan 8.290 nan 0.000 0.545 187 A N 1.269 124.115 122.820 0.044 0.000 1.877 187 A HA 0.242 4.517 4.320 -0.075 0.000 0.216 187 A C 2.839 180.455 177.584 0.053 0.000 1.186 187 A CA 2.391 54.474 52.037 0.076 0.000 0.620 187 A CB -0.905 18.174 19.000 0.132 0.000 0.822 187 A HN 0.809 nan 8.150 nan 0.000 0.443 188 A N -0.993 121.854 122.820 0.045 0.000 1.902 188 A HA -0.190 4.085 4.320 -0.075 0.000 0.217 188 A C 2.313 179.917 177.584 0.032 0.000 1.181 188 A CA 1.768 53.829 52.037 0.040 0.000 0.623 188 A CB -1.306 17.714 19.000 0.032 0.000 0.818 188 A HN 0.615 nan 8.150 nan 0.000 0.443 189 C N -1.084 118.231 119.300 0.024 0.000 2.440 189 C HA 0.044 4.459 4.460 -0.075 0.000 0.278 189 C C 2.969 177.967 174.990 0.013 0.000 1.295 189 C CA 0.493 59.522 59.018 0.018 0.000 1.738 189 C CB -1.586 26.161 27.740 0.011 0.000 1.987 189 C HN 0.712 nan 8.230 nan 0.000 0.492 190 G N 0.363 109.172 108.800 0.014 0.000 2.408 190 G HA2 0.006 3.921 3.960 -0.075 0.000 0.217 190 G HA3 0.006 3.921 3.960 -0.075 0.000 0.217 190 G C 1.862 176.771 174.900 0.016 0.000 1.150 190 G CA 1.014 46.119 45.100 0.009 0.000 0.776 190 G HN 0.596 nan 8.290 nan 0.000 0.542 191 A N 1.032 123.868 122.820 0.027 0.000 1.858 191 A HA 0.016 4.291 4.320 -0.075 0.000 0.216 191 A C 2.392 179.999 177.584 0.038 0.000 1.190 191 A CA 1.378 53.440 52.037 0.041 0.000 0.617 191 A CB -0.471 18.564 19.000 0.059 0.000 0.827 191 A HN 0.349 nan 8.150 nan 0.000 0.443 192 I N -0.276 120.314 120.570 0.033 0.000 2.113 192 I HA -0.313 3.812 4.170 -0.075 0.000 0.242 192 I C 2.227 178.356 176.117 0.020 0.000 1.064 192 I CA 1.542 62.859 61.300 0.027 0.000 1.320 192 I CB -0.403 37.611 38.000 0.024 0.000 1.028 192 I HN 0.274 nan 8.210 nan 0.000 0.406 193 L N 0.228 121.458 121.223 0.012 0.000 2.456 193 L HA -0.056 4.239 4.340 -0.075 0.000 0.224 193 L C 2.093 178.966 176.870 0.004 0.000 1.148 193 L CA 0.866 55.708 54.840 0.004 0.000 0.825 193 L CB -0.605 41.450 42.059 -0.008 0.000 0.937 193 L HN 0.309 nan 8.230 nan 0.000 0.450 194 G N -1.652 107.155 108.800 0.012 0.000 3.233 194 G HA2 0.337 4.252 3.960 -0.075 0.000 0.234 194 G HA3 0.337 4.252 3.960 -0.075 0.000 0.234 194 G C 1.207 176.121 174.900 0.023 0.000 1.137 194 G CA 0.400 45.509 45.100 0.014 0.000 0.763 194 G HN 0.397 nan 8.290 nan 0.000 0.549 195 G N -0.795 108.020 108.800 0.023 0.000 2.179 195 G HA2 0.067 3.982 3.960 -0.075 0.000 0.260 195 G HA3 0.067 3.982 3.960 -0.075 0.000 0.260 195 G C 0.783 175.704 174.900 0.035 0.000 0.977 195 G CA 0.348 45.463 45.100 0.026 0.000 0.641 195 G HN 1.413 nan 8.290 nan 0.000 0.533 196 A N -0.022 122.827 122.820 0.048 0.000 2.521 196 A HA 0.688 4.963 4.320 -0.075 0.000 0.237 196 A C 1.150 178.765 177.584 0.051 0.000 1.087 196 A CA 1.412 53.489 52.037 0.066 0.000 0.777 196 A CB 0.145 19.203 19.000 0.095 0.000 1.035 196 A HN 2.150 nan 8.150 nan 0.000 0.510 197 A N -0.330 122.520 122.820 0.050 0.000 2.252 197 A HA 0.556 4.830 4.320 -0.075 0.000 0.305 197 A C 0.964 178.575 177.584 0.044 0.000 1.097 197 A CA -0.315 51.743 52.037 0.036 0.000 0.849 197 A CB 0.160 19.174 19.000 0.024 0.000 1.142 197 A HN 0.809 nan 8.150 nan 0.000 0.499 198 E N 0.223 120.445 120.200 0.035 0.000 2.267 198 E HA -0.186 4.119 4.350 -0.075 0.000 0.197 198 E C 1.399 178.027 176.600 0.047 0.000 0.998 198 E CA 1.561 57.984 56.400 0.038 0.000 0.830 198 E CB -0.135 29.582 29.700 0.029 0.000 0.751 198 E HN 0.717 nan 8.360 nan 0.000 0.491 199 E N 1.059 121.283 120.200 0.041 0.000 2.015 199 E HA -0.133 4.172 4.350 -0.075 0.000 0.191 199 E C 1.989 178.634 176.600 0.076 0.000 0.991 199 E CA 1.167 57.590 56.400 0.039 0.000 0.802 199 E CB -0.211 29.494 29.700 0.008 0.000 0.759 199 E HN 0.369 nan 8.360 nan 0.000 0.447 200 E N 0.247 120.506 120.200 0.098 0.000 2.150 200 E HA -0.097 4.208 4.350 -0.075 0.000 0.193 200 E C 2.090 178.828 176.600 0.229 0.000 0.985 200 E CA 0.632 57.172 56.400 0.233 0.000 0.814 200 E CB -0.117 29.742 29.700 0.265 0.000 0.752 200 E HN 0.225 nan 8.360 nan 0.000 0.466 201 I N 0.945 121.596 120.570 0.135 0.000 2.142 201 I HA -0.301 3.823 4.170 -0.075 0.000 0.240 201 I C 2.662 178.836 176.117 0.096 0.000 1.078 201 I CA 1.209 62.568 61.300 0.099 0.000 1.343 201 I CB -0.120 37.920 38.000 0.067 0.000 1.046 201 I HN 0.087 nan 8.210 nan 0.000 0.405 202 Q N 1.063 120.916 119.800 0.089 0.000 2.124 202 Q HA -0.185 4.110 4.340 -0.075 0.000 0.202 202 Q C 2.060 178.126 176.000 0.109 0.000 0.977 202 Q CA 1.609 57.459 55.803 0.079 0.000 0.850 202 Q CB 0.032 28.809 28.738 0.065 0.000 0.901 202 Q HN 0.166 nan 8.270 nan 0.000 0.429 203 K N -0.095 120.399 120.400 0.158 0.000 2.103 203 K HA -0.004 4.271 4.320 -0.075 0.000 0.204 203 K C 2.030 178.763 176.600 0.222 0.000 1.052 203 K CA 0.870 57.285 56.287 0.213 0.000 0.945 203 K CB -0.358 32.318 32.500 0.294 0.000 0.722 203 K HN 0.314 nan 8.250 nan 0.000 0.443 204 L N 0.488 121.820 121.223 0.182 0.000 2.141 204 L HA -0.062 4.233 4.340 -0.075 0.000 0.209 204 L C 2.758 179.727 176.870 0.165 0.000 1.094 204 L CA 0.812 55.733 54.840 0.136 0.000 0.763 204 L CB -0.297 41.785 42.059 0.039 0.000 0.908 204 L HN 0.179 nan 8.230 nan 0.000 0.437 205 R N 0.590 121.151 120.500 0.102 0.000 2.062 205 R HA -0.161 4.134 4.340 -0.075 0.000 0.231 205 R C 2.063 178.353 176.300 -0.016 0.000 1.136 205 R CA 1.861 57.986 56.100 0.041 0.000 0.948 205 R CB -0.110 30.204 30.300 0.023 0.000 0.845 205 R HN 0.329 nan 8.270 nan 0.000 0.430 206 N N 0.410 119.104 118.700 -0.010 0.000 2.149 206 N HA -0.193 4.502 4.740 -0.075 0.000 0.188 206 N C 1.414 176.829 175.510 -0.159 0.000 1.019 206 N CA 1.267 54.223 53.050 -0.156 0.000 0.857 206 N CB -0.562 37.937 38.487 0.020 0.000 0.997 206 N HN 0.188 nan 8.380 nan 0.000 0.426 207 F N 1.335 121.279 119.950 -0.009 0.000 2.046 207 F HA -0.080 4.395 4.527 -0.088 0.000 0.297 207 F C 2.278 178.083 175.800 0.008 0.000 1.123 207 F CA 1.862 59.900 58.000 0.063 0.000 1.199 207 F CB -0.915 38.107 39.000 0.036 0.000 0.972 207 F HN 0.053 nan 8.300 nan 0.000 0.474 208 G N 0.386 109.094 108.800 -0.153 0.000 2.442 208 G HA2 -0.286 3.629 3.960 -0.075 0.000 0.219 208 G HA3 -0.286 3.629 3.960 -0.075 0.000 0.219 208 G C 1.653 176.424 174.900 -0.215 0.000 1.141 208 G CA 0.979 45.968 45.100 -0.184 0.000 0.763 208 G HN 0.468 nan 8.290 nan 0.000 0.554 209 L N -0.498 120.563 121.223 -0.271 0.000 2.012 209 L HA -0.023 4.272 4.340 -0.075 0.000 0.210 209 L C 2.677 179.347 176.870 -0.334 0.000 1.073 209 L CA 1.716 56.356 54.840 -0.333 0.000 0.748 209 L CB -0.566 41.201 42.059 -0.486 0.000 0.891 209 L HN 0.398 nan 8.230 nan 0.000 0.431 210 Y N -1.320 118.872 120.300 -0.181 0.000 2.200 210 Y HA -0.211 4.295 4.550 -0.073 0.000 0.290 210 Y C 2.797 178.525 175.900 -0.286 0.000 1.137 210 Y CA 1.125 59.108 58.100 -0.194 0.000 1.163 210 Y CB -0.321 38.052 38.460 -0.145 0.000 0.988 210 Y HN 0.312 nan 8.280 nan 0.000 0.518 211 Q N 0.867 120.478 119.800 -0.316 0.000 2.079 211 Q HA -0.119 4.176 4.340 -0.075 0.000 0.200 211 Q C 2.356 178.135 176.000 -0.368 0.000 0.974 211 Q CA 1.616 57.184 55.803 -0.391 0.000 0.840 211 Q CB -0.562 27.779 28.738 -0.661 0.000 0.898 211 Q HN 0.536 nan 8.270 nan 0.000 0.430 212 G N -0.131 108.403 108.800 -0.443 0.000 2.418 212 G HA2 -0.217 3.698 3.960 -0.075 0.000 0.217 212 G HA3 -0.217 3.698 3.960 -0.075 0.000 0.217 212 G C 1.432 176.042 174.900 -0.482 0.000 1.158 212 G CA 1.303 45.887 45.100 -0.860 0.000 0.771 212 G HN 0.413 nan 8.290 nan 0.000 0.545 213 T N 1.111 115.508 114.554 -0.261 0.000 2.746 213 T HA -0.122 4.183 4.350 -0.075 0.000 0.267 213 T C 2.222 176.825 174.700 -0.161 0.000 1.039 213 T CA 1.192 63.204 62.100 -0.146 0.000 1.142 213 T CB -0.229 68.603 68.868 -0.060 0.000 0.866 213 T HN 0.130 nan 8.240 nan 0.000 0.444 214 L N 1.492 122.616 121.223 -0.166 0.000 2.046 214 L HA 0.058 4.353 4.340 -0.075 0.000 0.208 214 L C 2.426 179.174 176.870 -0.204 0.000 1.077 214 L CA 1.720 56.471 54.840 -0.148 0.000 0.747 214 L CB -0.674 41.309 42.059 -0.126 0.000 0.896 214 L HN -0.009 nan 8.230 nan 0.000 0.432 215 R N 0.036 120.363 120.500 -0.288 0.000 2.091 215 R HA -0.079 4.216 4.340 -0.075 0.000 0.238 215 R C 2.181 178.212 176.300 -0.448 0.000 1.136 215 R CA 1.732 57.634 56.100 -0.331 0.000 0.959 215 R CB -1.350 28.727 30.300 -0.372 0.000 0.856 215 R HN 0.465 nan 8.270 nan 0.000 0.437 216 G N -0.139 108.314 108.800 -0.578 0.000 2.408 216 G HA2 -0.200 3.715 3.960 -0.075 0.000 0.217 216 G HA3 -0.200 3.715 3.960 -0.075 0.000 0.217 216 G C 1.310 176.034 174.900 -0.294 0.000 1.150 216 G CA 0.810 45.450 45.100 -0.767 0.000 0.776 216 G HN 0.186 nan 8.290 nan 0.000 0.542 217 M N 0.341 119.838 119.600 -0.171 0.000 2.086 217 M HA 0.011 4.446 4.480 -0.075 0.000 0.261 217 M C 2.672 178.930 176.300 -0.070 0.000 1.067 217 M CA 1.038 56.293 55.300 -0.074 0.000 1.116 217 M CB -0.926 31.641 32.600 -0.055 0.000 1.348 217 M HN 0.154 nan 8.290 nan 0.000 0.407 218 M N -0.033 119.502 119.600 -0.107 0.000 2.144 218 M HA -0.195 4.240 4.480 -0.075 0.000 0.260 218 M C 1.732 177.990 176.300 -0.071 0.000 1.067 218 M CA 1.624 56.874 55.300 -0.084 0.000 1.095 218 M CB -1.535 31.003 32.600 -0.103 0.000 1.365 218 M HN 0.354 nan 8.290 nan 0.000 0.406 219 E N -0.914 119.218 120.200 -0.112 0.000 2.435 219 E HA 0.019 4.324 4.350 -0.075 0.000 0.195 219 E C 1.787 178.391 176.600 0.008 0.000 1.029 219 E CA 0.356 56.715 56.400 -0.068 0.000 0.865 219 E CB 0.093 29.716 29.700 -0.129 0.000 0.833 219 E HN 0.493 nan 8.360 nan 0.000 0.510 220 M N 0.428 120.046 119.600 0.030 0.000 2.382 220 M HA 0.035 4.470 4.480 -0.075 0.000 0.247 220 M C 1.762 178.143 176.300 0.136 0.000 1.104 220 M CA 0.366 55.745 55.300 0.133 0.000 1.030 220 M CB 0.205 32.914 32.600 0.181 0.000 1.424 220 M HN -0.031 nan 8.290 nan 0.000 0.486 221 K N -0.192 120.246 120.400 0.063 0.000 2.555 221 K HA -0.021 4.254 4.320 -0.075 0.000 0.193 221 K C 0.476 177.092 176.600 0.026 0.000 1.032 221 K CA 0.842 57.160 56.287 0.052 0.000 1.004 221 K CB -0.130 32.382 32.500 0.020 0.000 0.804 221 K HN 0.242 nan 8.250 nan 0.000 0.496 222 N N 0.618 119.326 118.700 0.014 0.000 2.230 222 N HA 0.054 4.748 4.740 -0.075 0.000 0.202 222 N C -0.239 175.238 175.510 -0.055 0.000 1.119 222 N CA 0.158 53.202 53.050 -0.009 0.000 0.851 222 N CB 1.203 39.692 38.487 0.003 0.000 0.990 222 N HN 0.173 nan 8.380 nan 0.000 0.497 223 S N -0.840 114.786 115.700 -0.124 0.000 2.911 223 S HA 0.183 4.608 4.470 -0.075 0.000 0.261 223 S C -0.112 174.006 174.600 -0.803 0.000 1.021 223 S CA -0.305 57.676 58.200 -0.366 0.000 1.222 223 S CB 0.555 63.543 63.200 -0.354 0.000 1.171 223 S HN 0.294 nan 8.310 nan 0.000 0.669 224 H N 0.947 120.035 119.070 0.029 0.000 3.229 224 H HA 0.220 4.730 4.556 -0.076 0.000 0.211 224 H C -0.451 174.889 175.328 0.021 0.000 1.364 224 H CA -0.580 55.484 56.048 0.027 0.000 1.270 224 H CB 0.028 29.812 29.762 0.037 0.000 2.309 224 H HN 0.141 nan 8.280 nan 0.000 0.520 225 Q N 2.017 121.848 119.800 0.053 0.000 2.436 225 Q HA 0.016 4.311 4.340 -0.075 0.000 0.292 225 Q C 0.349 176.380 176.000 0.052 0.000 1.229 225 Q CA 0.298 56.126 55.803 0.042 0.000 1.008 225 Q CB -0.313 28.436 28.738 0.017 0.000 1.220 225 Q HN 0.575 nan 8.270 nan 0.000 0.432 226 L N 4.432 125.689 121.223 0.057 0.000 4.914 226 L HA 0.259 4.554 4.340 -0.075 0.000 0.494 226 L C -0.567 176.326 176.870 0.038 0.000 0.929 226 L CA -0.201 54.667 54.840 0.046 0.000 1.912 226 L CB -0.172 41.921 42.059 0.057 0.000 1.710 226 L HN 0.516 nan 8.230 nan 0.000 0.601 227 I N 2.533 123.126 120.570 0.039 0.000 3.289 227 I HA -0.006 4.119 4.170 -0.075 0.000 0.295 227 I C 0.448 176.573 176.117 0.013 0.000 1.170 227 I CA 0.536 61.852 61.300 0.026 0.000 1.643 227 I CB -0.787 37.225 38.000 0.020 0.000 1.567 227 I HN 0.242 nan 8.210 nan 0.000 0.760 228 D N 5.601 126.008 120.400 0.011 0.000 2.345 228 D HA 0.011 4.606 4.640 -0.075 0.000 0.247 228 D C 0.956 177.254 176.300 -0.003 0.000 1.108 228 D CA -0.165 53.838 54.000 0.004 0.000 0.894 228 D CB 1.118 41.921 40.800 0.005 0.000 1.203 228 D HN 0.452 nan 8.370 nan 0.000 0.430 229 E N 2.401 122.597 120.200 -0.007 0.000 2.338 229 E HA -0.119 4.185 4.350 -0.075 0.000 0.197 229 E C 1.328 177.919 176.600 -0.014 0.000 1.007 229 E CA 0.386 56.779 56.400 -0.012 0.000 0.849 229 E CB 0.022 29.713 29.700 -0.014 0.000 0.774 229 E HN 0.469 nan 8.360 nan 0.000 0.506 230 N N 0.975 119.669 118.700 -0.011 0.000 2.013 230 N HA -0.129 4.566 4.740 -0.075 0.000 0.195 230 N C 2.122 177.622 175.510 -0.016 0.000 1.051 230 N CA 1.121 54.164 53.050 -0.012 0.000 0.851 230 N CB -0.289 38.194 38.487 -0.007 0.000 1.044 230 N HN 0.199 nan 8.380 nan 0.000 0.422 231 I N 1.698 122.261 120.570 -0.012 0.000 2.091 231 I HA -0.297 3.828 4.170 -0.075 0.000 0.239 231 I C 2.342 178.444 176.117 -0.025 0.000 1.061 231 I CA 1.173 62.465 61.300 -0.014 0.000 1.317 231 I CB -0.460 37.537 38.000 -0.005 0.000 1.031 231 I HN 0.088 nan 8.210 nan 0.000 0.401 232 I N 0.882 121.437 120.570 -0.025 0.000 2.087 232 I HA -0.294 3.831 4.170 -0.075 0.000 0.240 232 I C 2.730 178.827 176.117 -0.034 0.000 1.054 232 I CA 1.988 63.269 61.300 -0.032 0.000 1.311 232 I CB -1.178 36.806 38.000 -0.027 0.000 1.024 232 I HN 0.330 nan 8.210 nan 0.000 0.402 233 G N 0.810 109.593 108.800 -0.029 0.000 2.442 233 G HA2 -0.232 3.683 3.960 -0.075 0.000 0.219 233 G HA3 -0.232 3.683 3.960 -0.075 0.000 0.219 233 G C 1.710 176.584 174.900 -0.043 0.000 1.141 233 G CA 0.687 45.769 45.100 -0.029 0.000 0.763 233 G HN 0.370 nan 8.290 nan 0.000 0.554 234 K N -0.052 120.319 120.400 -0.048 0.000 2.002 234 K HA 0.028 4.303 4.320 -0.075 0.000 0.209 234 K C 2.515 179.046 176.600 -0.115 0.000 1.048 234 K CA 0.994 57.238 56.287 -0.071 0.000 0.930 234 K CB -0.385 32.081 32.500 -0.058 0.000 0.714 234 K HN 0.266 nan 8.250 nan 0.000 0.438 235 L N 1.239 122.403 121.223 -0.097 0.000 2.017 235 L HA -0.183 4.112 4.340 -0.075 0.000 0.208 235 L C 2.680 179.483 176.870 -0.113 0.000 1.073 235 L CA 1.288 56.057 54.840 -0.118 0.000 0.745 235 L CB -0.392 41.637 42.059 -0.051 0.000 0.894 235 L HN 0.180 nan 8.230 nan 0.000 0.432 236 K N 0.291 120.652 120.400 -0.066 0.000 2.032 236 K HA -0.238 4.037 4.320 -0.075 0.000 0.209 236 K C 2.031 178.614 176.600 -0.027 0.000 1.048 236 K CA 1.723 57.991 56.287 -0.031 0.000 0.927 236 K CB -0.019 32.470 32.500 -0.017 0.000 0.712 236 K HN 0.288 nan 8.250 nan 0.000 0.441 237 E N 0.434 120.602 120.200 -0.054 0.000 2.038 237 E HA -0.220 4.085 4.350 -0.075 0.000 0.195 237 E C 2.119 178.664 176.600 -0.091 0.000 1.000 237 E CA 1.501 57.870 56.400 -0.052 0.000 0.803 237 E CB -0.138 29.526 29.700 -0.060 0.000 0.750 237 E HN 0.288 nan 8.360 nan 0.000 0.448 238 L N 0.441 121.527 121.223 -0.230 0.000 2.081 238 L HA -0.257 4.038 4.340 -0.075 0.000 0.212 238 L C 2.539 179.246 176.870 -0.271 0.000 1.080 238 L CA 1.177 55.733 54.840 -0.473 0.000 0.754 238 L CB -0.482 40.913 42.059 -1.106 0.000 0.893 238 L HN 0.167 nan 8.230 nan 0.000 0.433 239 A N 0.148 122.933 122.820 -0.058 0.000 1.841 239 A HA -0.134 4.141 4.320 -0.075 0.000 0.214 239 A C 2.218 180.041 177.584 0.398 0.000 1.195 239 A CA 1.266 53.469 52.037 0.277 0.000 0.611 239 A CB -0.776 18.305 19.000 0.135 0.000 0.835 239 A HN 0.325 nan 8.150 nan 0.000 0.443 240 L N -0.340 121.031 121.223 0.246 0.000 2.081 240 L HA -0.218 4.077 4.340 -0.075 0.000 0.212 240 L C 2.556 179.508 176.870 0.136 0.000 1.080 240 L CA 1.367 56.319 54.840 0.186 0.000 0.754 240 L CB -0.661 41.464 42.059 0.110 0.000 0.893 240 L HN 0.398 nan 8.230 nan 0.000 0.433 241 E N 0.116 120.384 120.200 0.113 0.000 2.209 241 E HA -0.201 4.104 4.350 -0.075 0.000 0.196 241 E C 1.963 178.645 176.600 0.136 0.000 0.993 241 E CA 0.974 57.429 56.400 0.091 0.000 0.819 241 E CB -0.021 29.710 29.700 0.051 0.000 0.745 241 E HN 0.550 nan 8.360 nan 0.000 0.477 242 E N 0.008 120.338 120.200 0.218 0.000 2.371 242 E HA 0.008 4.313 4.350 -0.075 0.000 0.194 242 E C 1.968 178.708 176.600 0.232 0.000 1.012 242 E CA 0.092 56.645 56.400 0.255 0.000 0.860 242 E CB 0.187 30.111 29.700 0.373 0.000 0.811 242 E HN 0.286 nan 8.360 nan 0.000 0.502 243 L N 0.761 122.071 121.223 0.144 0.000 2.591 243 L HA 0.120 4.414 4.340 -0.075 0.000 0.228 243 L C 1.062 178.032 176.870 0.168 0.000 1.133 243 L CA -0.173 54.718 54.840 0.086 0.000 0.880 243 L CB -0.051 41.889 42.059 -0.199 0.000 1.033 243 L HN -0.036 nan 8.230 nan 0.000 0.450 244 G N -0.136 108.714 108.800 0.082 0.000 2.367 244 G HA2 0.354 4.269 3.960 -0.075 0.000 0.282 244 G HA3 0.354 4.269 3.960 -0.075 0.000 0.282 244 G C 0.790 175.624 174.900 -0.109 0.000 1.140 244 G CA 0.616 45.708 45.100 -0.013 0.000 1.088 244 G HN 0.386 nan 8.290 nan 0.000 0.431 245 G N 1.174 109.770 108.800 -0.339 0.000 2.165 245 G HA2 -0.132 3.783 3.960 -0.075 0.000 0.144 245 G HA3 -0.132 3.783 3.960 -0.075 0.000 0.144 245 G C 0.210 174.675 174.900 -0.725 0.000 1.049 245 G CA -0.071 44.752 45.100 -0.461 0.000 0.741 245 G HN 0.560 nan 8.290 nan 0.000 0.493 246 F N 0.138 119.766 119.950 -0.537 0.000 2.834 246 F HA 0.296 4.785 4.527 -0.064 0.000 0.332 246 F C 1.334 177.024 175.800 -0.185 0.000 1.056 246 F CA -0.190 57.653 58.000 -0.261 0.000 1.178 246 F CB 0.018 38.898 39.000 -0.200 0.000 1.037 246 F HN 0.277 nan 8.300 nan 0.000 0.580 247 H N 0.464 119.598 119.070 0.107 0.000 2.972 247 H HA 0.221 4.733 4.556 -0.074 0.000 0.295 247 H C 0.870 176.218 175.328 0.033 0.000 0.928 247 H CA 0.879 56.956 56.048 0.048 0.000 1.263 247 H CB -0.759 29.013 29.762 0.016 0.000 1.080 247 H HN 0.588 nan 8.280 nan 0.000 0.661 248 G N 0.189 109.066 108.800 0.128 0.000 2.462 248 G HA2 -0.143 3.771 3.960 -0.075 0.000 0.685 248 G HA3 -0.143 3.771 3.960 -0.075 0.000 0.685 248 G C 0.514 175.414 174.900 0.000 0.000 1.295 248 G CA -0.013 45.121 45.100 0.057 0.000 0.941 248 G HN 0.806 nan 8.290 nan 0.000 0.554 249 K N 0.024 120.409 120.400 -0.026 0.000 2.020 249 K HA -0.167 4.108 4.320 -0.075 0.000 0.212 249 K C 2.206 178.725 176.600 -0.134 0.000 1.050 249 K CA 2.305 58.548 56.287 -0.074 0.000 0.929 249 K CB -0.447 32.010 32.500 -0.073 0.000 0.714 249 K HN 0.539 nan 8.250 nan 0.000 0.443 250 N N -0.189 118.439 118.700 -0.120 0.000 2.084 250 N HA -0.151 4.544 4.740 -0.075 0.000 0.190 250 N C 1.812 177.225 175.510 -0.162 0.000 1.030 250 N CA 1.096 54.044 53.050 -0.171 0.000 0.849 250 N CB -0.172 38.257 38.487 -0.096 0.000 1.012 250 N HN 0.318 nan 8.380 nan 0.000 0.423 251 A N 0.725 123.492 122.820 -0.089 0.000 2.015 251 A HA -0.144 4.131 4.320 -0.075 0.000 0.219 251 A C 2.033 179.566 177.584 -0.086 0.000 1.163 251 A CA 1.227 53.210 52.037 -0.091 0.000 0.646 251 A CB -0.272 18.722 19.000 -0.010 0.000 0.806 251 A HN 0.175 nan 8.150 nan 0.000 0.448 252 E N 0.353 120.508 120.200 -0.074 0.000 2.047 252 E HA -0.107 4.198 4.350 -0.075 0.000 0.191 252 E C 1.886 178.459 176.600 -0.045 0.000 0.987 252 E CA 1.188 57.559 56.400 -0.048 0.000 0.799 252 E CB -0.399 29.272 29.700 -0.049 0.000 0.752 252 E HN 0.607 nan 8.360 nan 0.000 0.449 253 L N -0.320 120.818 121.223 -0.141 0.000 1.989 253 L HA -0.213 4.082 4.340 -0.075 0.000 0.211 253 L C 2.580 179.548 176.870 0.162 0.000 1.071 253 L CA 1.560 56.299 54.840 -0.167 0.000 0.749 253 L CB -0.606 40.991 42.059 -0.770 0.000 0.890 253 L HN 0.262 nan 8.230 nan 0.000 0.431 254 M N -0.049 119.609 119.600 0.096 0.000 2.088 254 M HA -0.268 4.167 4.480 -0.075 0.000 0.256 254 M C 2.571 178.992 176.300 0.202 0.000 1.071 254 M CA 2.263 57.721 55.300 0.263 0.000 1.097 254 M CB -0.571 31.971 32.600 -0.096 0.000 1.315 254 M HN 0.207 nan 8.290 nan 0.000 0.406 255 S N -0.691 115.026 115.700 0.028 0.000 2.400 255 S HA -0.152 4.273 4.470 -0.075 0.000 0.232 255 S C 1.981 176.671 174.600 0.150 0.000 1.025 255 S CA 2.010 60.233 58.200 0.038 0.000 0.993 255 S CB -0.717 62.482 63.200 -0.001 0.000 0.808 255 S HN 0.788 nan 8.310 nan 0.000 0.478 256 S N 0.988 116.803 115.700 0.192 0.000 2.453 256 S HA -0.013 4.412 4.470 -0.075 0.000 0.231 256 S C 1.775 176.467 174.600 0.154 0.000 1.005 256 S CA 0.889 59.205 58.200 0.193 0.000 0.949 256 S CB -0.656 62.688 63.200 0.240 0.000 0.774 256 S HN 0.443 nan 8.310 nan 0.000 0.510 257 L N 1.606 122.921 121.223 0.153 0.000 2.079 257 L HA 0.023 4.317 4.340 -0.075 0.000 0.210 257 L C 2.399 179.207 176.870 -0.104 0.000 1.081 257 L CA 1.538 56.232 54.840 -0.244 0.000 0.752 257 L CB -0.722 41.059 42.059 -0.464 0.000 0.896 257 L HN 0.278 nan 8.230 nan 0.000 0.433 258 V N -0.858 119.101 119.914 0.076 0.000 2.599 258 V HA 0.217 4.292 4.120 -0.075 0.000 0.245 258 V C 1.040 177.157 176.094 0.037 0.000 1.046 258 V CA 0.745 63.075 62.300 0.049 0.000 1.065 258 V CB -0.220 31.699 31.823 0.160 0.000 0.703 258 V HN 0.468 nan 8.190 nan 0.000 0.464 259 A N 0.555 123.418 122.820 0.071 0.000 2.323 259 A HA 0.529 4.804 4.320 -0.075 0.000 0.305 259 A C -0.364 177.259 177.584 0.064 0.000 1.275 259 A CA -0.549 51.523 52.037 0.059 0.000 0.804 259 A CB 0.400 19.441 19.000 0.069 0.000 1.152 259 A HN 0.213 nan 8.150 nan 0.000 0.487 260 E N 3.436 123.667 120.200 0.051 0.000 2.465 260 E HA 0.162 4.467 4.350 -0.075 0.000 0.260 260 E C -1.910 174.735 176.600 0.074 0.000 0.980 260 E CA -1.018 55.419 56.400 0.062 0.000 0.927 260 E CB 0.237 29.966 29.700 0.048 0.000 0.934 260 E HN 0.540 nan 8.360 nan 0.000 0.459 261 P HA 0.019 nan 4.420 nan 0.000 0.272 261 P C -0.593 176.755 177.300 0.080 0.000 1.230 261 P CA -0.386 62.760 63.100 0.077 0.000 0.788 261 P CB 0.444 32.187 31.700 0.071 0.000 0.949 262 S N 1.612 117.372 115.700 0.099 0.000 2.544 262 S HA 0.280 4.705 4.470 -0.075 0.000 0.290 262 S C 0.209 174.840 174.600 0.052 0.000 1.276 262 S CA -0.450 57.835 58.200 0.142 0.000 1.075 262 S CB -0.384 62.932 63.200 0.193 0.000 0.849 262 S HN 0.323 nan 8.310 nan 0.000 0.494 263 L N 2.569 123.732 121.223 -0.099 0.000 2.422 263 L HA 0.336 4.631 4.340 -0.075 0.000 0.264 263 L C 0.577 177.158 176.870 -0.481 0.000 0.984 263 L CA -0.946 53.788 54.840 -0.176 0.000 0.819 263 L CB 1.571 43.578 42.059 -0.086 0.000 1.330 263 L HN 0.743 nan 8.230 nan 0.000 0.410 264 Y N 2.855 122.972 120.300 -0.306 0.000 2.207 264 Y HA -0.311 4.193 4.550 -0.076 0.000 0.287 264 Y C 2.129 177.923 175.900 -0.176 0.000 1.156 264 Y CA 2.115 60.076 58.100 -0.232 0.000 1.182 264 Y CB 0.125 38.535 38.460 -0.084 0.000 0.979 264 Y HN 0.754 nan 8.280 nan 0.000 0.521 265 A N 0.712 123.445 122.820 -0.145 0.000 1.881 265 A HA -0.318 3.957 4.320 -0.075 0.000 0.219 265 A C 2.526 180.002 177.584 -0.181 0.000 1.215 265 A CA 2.948 54.917 52.037 -0.113 0.000 0.648 265 A CB -1.780 17.190 19.000 -0.050 0.000 0.832 265 A HN 0.664 nan 8.150 nan 0.000 0.455 266 A N -0.465 122.217 122.820 -0.229 0.000 1.859 266 A HA -0.284 3.991 4.320 -0.075 0.000 0.218 266 A C 1.887 179.373 177.584 -0.162 0.000 1.209 266 A CA 2.081 54.009 52.037 -0.182 0.000 0.639 266 A CB -1.560 17.466 19.000 0.042 0.000 0.835 266 A HN 0.824 nan 8.150 nan 0.000 0.450 267 H N -2.195 116.825 119.070 -0.082 0.000 2.289 267 H HA -0.236 4.275 4.556 -0.075 0.000 0.296 267 H C 2.237 177.500 175.328 -0.108 0.000 1.091 267 H CA 1.254 57.292 56.048 -0.018 0.000 1.274 267 H CB -0.470 29.272 29.762 -0.033 0.000 1.364 267 H HN 0.747 nan 8.280 nan 0.000 0.490 268 H N 0.634 119.492 119.070 -0.354 0.000 2.321 268 H HA -0.238 4.273 4.556 -0.075 0.000 0.295 268 H C 2.451 177.713 175.328 -0.109 0.000 1.102 268 H CA 1.993 57.834 56.048 -0.346 0.000 1.266 268 H CB -0.285 29.145 29.762 -0.553 0.000 1.363 268 H HN 0.484 nan 8.280 nan 0.000 0.492 269 H N 0.537 119.418 119.070 -0.315 0.000 2.290 269 H HA -0.155 4.357 4.556 -0.074 0.000 0.298 269 H C 2.091 177.285 175.328 -0.222 0.000 1.087 269 H CA 2.013 57.867 56.048 -0.325 0.000 1.291 269 H CB -0.371 29.185 29.762 -0.344 0.000 1.369 269 H HN 0.537 nan 8.280 nan 0.000 0.492 270 H N 0.065 119.287 119.070 0.254 0.000 2.422 270 H HA -0.108 4.402 4.556 -0.076 0.000 0.298 270 H C 1.513 176.874 175.328 0.055 0.000 1.098 270 H CA 0.956 57.105 56.048 0.168 0.000 1.315 270 H CB -1.020 28.827 29.762 0.141 0.000 1.382 270 H HN 0.474 nan 8.280 nan 0.000 0.523 271 H N 0.000 119.073 119.070 0.004 0.000 2.539 271 H HA 0.000 4.511 4.556 -0.075 0.000 0.296 271 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 271 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496