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 3hyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSTXLVAEDL SAVGGISLSS ALPVLTAXQY DVAALPTSLL STHTSGYGTP DATA SEQUENCE AVVDLSTWLP QVFAHWTRAQ LHFDQALIGY VGSVALCQQI TTYLEQQTLS DATA SEQUENCE LLVVDPVLGD LGQLYQGFDQ DYVAAXRQLI QQADVILPNT TEAALLTGAP DATA SEQUENCE YQVTPDLEVI LPALQAQLKT GAHAVITDVQ RADQIGCAWL DEAGHVQYCG DATA SEQUENCE ARRLPGHYNG TGDTLAAVIA GLLGRGYPLA PTLARANQWL NXAVAETIAQ DATA SEQUENCE NRTDDRQGVA LGDLLQAILA LNE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 1 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 2 S N 1.358 117.049 115.700 -0.015 0.000 2.576 2 S HA 0.488 4.956 4.470 -0.004 0.000 0.272 2 S C 0.071 174.777 174.600 0.176 0.000 1.352 2 S CA -0.010 58.235 58.200 0.074 0.000 1.021 2 S CB 1.308 64.572 63.200 0.107 0.000 0.887 2 S HN 0.572 nan 8.310 nan 0.000 0.542 6 V N 3.909 123.778 119.914 -0.075 0.000 2.443 6 V HA 0.918 5.035 4.120 -0.004 0.000 0.293 6 V C 0.134 176.254 176.094 0.044 0.000 1.021 6 V CA -0.007 62.285 62.300 -0.013 0.000 0.848 6 V CB 1.463 33.286 31.823 -0.000 0.000 0.998 6 V HN 1.010 nan 8.190 nan 0.000 0.424 7 A N 5.332 128.190 122.820 0.063 0.000 2.285 7 A HA 0.911 5.228 4.320 -0.004 0.000 0.310 7 A C -0.192 177.462 177.584 0.117 0.000 1.266 7 A CA -0.365 51.736 52.037 0.106 0.000 0.832 7 A CB 0.650 19.727 19.000 0.128 0.000 1.163 7 A HN 1.013 nan 8.150 nan 0.000 0.499 8 E N 1.877 122.160 120.200 0.138 0.000 2.435 8 E HA 0.279 4.627 4.350 -0.004 0.000 0.277 8 E C -1.700 175.016 176.600 0.194 0.000 1.106 8 E CA -1.041 55.466 56.400 0.179 0.000 0.868 8 E CB 0.402 30.201 29.700 0.166 0.000 1.454 8 E HN 0.493 nan 8.360 nan 0.000 0.452 9 D N 0.953 121.504 120.400 0.251 0.000 2.382 9 D HA 0.220 4.857 4.640 -0.004 0.000 0.240 9 D C -0.370 175.992 176.300 0.103 0.000 1.146 9 D CA -0.322 53.791 54.000 0.189 0.000 0.897 9 D CB 1.414 42.309 40.800 0.157 0.000 1.197 9 D HN 0.286 nan 8.370 nan 0.000 0.432 10 L N 1.143 122.409 121.223 0.072 0.000 2.319 10 L HA 0.306 4.644 4.340 -0.004 0.000 0.281 10 L C -0.781 176.092 176.870 0.005 0.000 1.005 10 L CA -0.394 54.469 54.840 0.038 0.000 0.828 10 L CB 1.535 43.615 42.059 0.035 0.000 1.227 10 L HN 0.486 nan 8.230 nan 0.000 0.415 11 S N 3.444 119.141 115.700 -0.004 0.000 2.442 11 S HA 0.685 5.152 4.470 -0.004 0.000 0.297 11 S C 1.088 175.650 174.600 -0.064 0.000 1.131 11 S CA -0.245 57.929 58.200 -0.044 0.000 1.092 11 S CB 1.645 64.824 63.200 -0.035 0.000 0.998 11 S HN 0.870 nan 8.310 nan 0.000 0.478 12 A N 3.571 126.334 122.820 -0.095 0.000 1.883 12 A HA 0.139 4.457 4.320 -0.004 0.000 0.217 12 A C 0.847 178.363 177.584 -0.114 0.000 1.186 12 A CA 1.100 53.081 52.037 -0.093 0.000 0.624 12 A CB -0.490 18.450 19.000 -0.100 0.000 0.822 12 A HN 0.738 nan 8.150 nan 0.000 0.444 13 V N -1.548 118.248 119.914 -0.196 0.000 2.435 13 V HA 0.632 4.750 4.120 -0.004 0.000 0.290 13 V C 0.974 176.900 176.094 -0.281 0.000 1.030 13 V CA 0.495 62.645 62.300 -0.249 0.000 0.881 13 V CB 1.034 32.624 31.823 -0.389 0.000 0.983 13 V HN 0.893 nan 8.190 nan 0.000 0.445 14 G N 2.687 111.427 108.800 -0.099 0.000 3.382 14 G HA2 0.161 4.119 3.960 -0.004 0.000 0.214 14 G HA3 0.161 4.119 3.960 -0.004 0.000 0.214 14 G C 0.928 175.941 174.900 0.189 0.000 1.025 14 G CA 0.177 45.331 45.100 0.090 0.000 0.869 14 G HN 1.960 nan 8.290 nan 0.000 0.458 15 G N 0.497 109.354 108.800 0.094 0.000 2.246 15 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.273 15 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.273 15 G C 0.374 175.322 174.900 0.079 0.000 1.055 15 G CA 1.354 46.498 45.100 0.074 0.000 0.851 15 G HN 2.003 nan 8.290 nan 0.000 0.500 16 I N -4.761 115.861 120.570 0.087 0.000 3.322 16 I HA 0.846 5.013 4.170 -0.004 0.000 0.313 16 I C 1.041 177.186 176.117 0.046 0.000 1.129 16 I CA -0.231 61.104 61.300 0.057 0.000 0.963 16 I CB 1.549 39.568 38.000 0.032 0.000 1.273 16 I HN 1.145 nan 8.210 nan 0.000 0.473 17 S N 0.893 116.615 115.700 0.038 0.000 3.949 17 S HA -0.346 4.122 4.470 -0.004 0.000 0.626 17 S C 0.852 175.485 174.600 0.055 0.000 2.168 17 S CA 0.846 59.077 58.200 0.051 0.000 4.124 17 S CB -1.473 61.756 63.200 0.049 0.000 0.220 17 S HN 1.188 nan 8.310 nan 0.000 0.750 18 L N 2.788 124.048 121.223 0.062 0.000 2.131 18 L HA -0.010 4.327 4.340 -0.004 0.000 0.210 18 L C 2.942 179.841 176.870 0.048 0.000 1.092 18 L CA 2.874 57.751 54.840 0.061 0.000 0.759 18 L CB -1.138 40.965 42.059 0.073 0.000 0.903 18 L HN 0.986 nan 8.230 nan 0.000 0.435 19 S N -1.686 114.038 115.700 0.041 0.000 2.399 19 S HA -0.180 4.287 4.470 -0.004 0.000 0.231 19 S C 2.012 176.631 174.600 0.031 0.000 1.022 19 S CA 1.401 59.620 58.200 0.032 0.000 0.983 19 S CB -0.810 62.404 63.200 0.024 0.000 0.803 19 S HN 0.657 nan 8.310 nan 0.000 0.480 20 S N 1.421 117.142 115.700 0.035 0.000 2.470 20 S HA 0.440 4.908 4.470 -0.004 0.000 0.222 20 S C 2.072 176.691 174.600 0.032 0.000 1.024 20 S CA 0.351 58.569 58.200 0.030 0.000 0.931 20 S CB -0.613 62.605 63.200 0.030 0.000 0.791 20 S HN 0.740 nan 8.310 nan 0.000 0.513 21 A N 2.138 124.980 122.820 0.037 0.000 1.930 21 A HA 0.189 4.506 4.320 -0.004 0.000 0.217 21 A C 2.218 179.825 177.584 0.038 0.000 1.175 21 A CA 1.118 53.177 52.037 0.037 0.000 0.627 21 A CB -0.866 18.155 19.000 0.036 0.000 0.815 21 A HN 0.497 nan 8.150 nan 0.000 0.443 22 L N -0.445 120.802 121.223 0.040 0.000 1.989 22 L HA -0.132 4.205 4.340 -0.004 0.000 0.211 22 L C -0.453 176.443 176.870 0.045 0.000 1.071 22 L CA 1.818 56.685 54.840 0.045 0.000 0.749 22 L CB -0.990 41.096 42.059 0.045 0.000 0.890 22 L HN 0.254 nan 8.230 nan 0.000 0.431 23 P HA -0.131 nan 4.420 nan 0.000 0.216 23 P C 1.891 179.208 177.300 0.028 0.000 1.153 23 P CA 1.099 64.213 63.100 0.025 0.000 0.848 23 P CB 0.077 31.783 31.700 0.010 0.000 0.787 24 V N -0.432 119.500 119.914 0.030 0.000 2.255 24 V HA -0.239 3.878 4.120 -0.004 0.000 0.247 24 V C 2.450 178.597 176.094 0.088 0.000 1.051 24 V CA 1.807 64.131 62.300 0.039 0.000 1.018 24 V CB -1.266 30.584 31.823 0.045 0.000 0.641 24 V HN 0.055 nan 8.190 nan 0.000 0.445 25 L N -0.621 120.660 121.223 0.096 0.000 2.156 25 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 25 L C 2.600 179.605 176.870 0.225 0.000 1.095 25 L CA 1.631 56.565 54.840 0.157 0.000 0.770 25 L CB -0.784 41.303 42.059 0.045 0.000 0.914 25 L HN 0.369 nan 8.230 nan 0.000 0.439 26 T N 0.030 114.666 114.554 0.136 0.000 2.708 26 T HA -0.065 4.283 4.350 -0.004 0.000 0.266 26 T C 1.187 175.943 174.700 0.092 0.000 1.037 26 T CA 0.845 63.014 62.100 0.115 0.000 1.146 26 T CB -0.238 68.673 68.868 0.073 0.000 0.865 26 T HN 0.408 nan 8.240 nan 0.000 0.435 30 Y N 0.401 120.725 120.300 0.041 0.000 2.387 30 Y HA 0.364 4.911 4.550 -0.005 0.000 0.330 30 Y C 0.412 176.333 175.900 0.034 0.000 1.133 30 Y CA -0.898 57.225 58.100 0.038 0.000 1.152 30 Y CB 1.010 39.496 38.460 0.044 0.000 1.215 30 Y HN -0.048 nan 8.280 nan 0.000 0.466 31 D N 2.041 122.558 120.400 0.196 0.000 2.339 31 D HA 0.236 4.873 4.640 -0.004 0.000 0.241 31 D C -0.768 175.621 176.300 0.148 0.000 1.183 31 D CA 0.034 54.114 54.000 0.133 0.000 0.859 31 D CB 1.232 42.084 40.800 0.086 0.000 1.067 31 D HN 0.143 nan 8.370 nan 0.000 0.484 32 V N 1.967 121.953 119.914 0.119 0.000 2.465 32 V HA 0.461 4.578 4.120 -0.004 0.000 0.279 32 V C 0.510 176.647 176.094 0.073 0.000 1.045 32 V CA -0.849 61.503 62.300 0.087 0.000 0.938 32 V CB 1.391 33.257 31.823 0.073 0.000 0.986 32 V HN 0.612 nan 8.190 nan 0.000 0.467 33 A N 4.600 127.444 122.820 0.040 0.000 2.294 33 A HA 0.737 5.054 4.320 -0.004 0.000 0.316 33 A C 0.431 178.044 177.584 0.048 0.000 1.359 33 A CA -0.244 51.809 52.037 0.025 0.000 0.956 33 A CB 0.283 19.216 19.000 -0.111 0.000 1.155 33 A HN 1.188 nan 8.150 nan 0.000 0.544 34 A N 3.137 126.026 122.820 0.115 0.000 2.366 34 A HA 0.549 4.866 4.320 -0.004 0.000 0.322 34 A C -0.527 177.170 177.584 0.189 0.000 1.397 34 A CA -0.313 51.797 52.037 0.123 0.000 0.984 34 A CB -0.197 18.866 19.000 0.105 0.000 1.149 34 A HN 1.141 nan 8.150 nan 0.000 0.540 35 L N 5.547 126.883 121.223 0.188 0.000 2.295 35 L HA 0.536 4.874 4.340 -0.004 0.000 0.281 35 L C -2.640 174.348 176.870 0.198 0.000 1.018 35 L CA -2.046 52.929 54.840 0.225 0.000 0.841 35 L CB 1.395 43.574 42.059 0.200 0.000 1.218 35 L HN 0.269 nan 8.230 nan 0.000 0.424 36 P HA 0.239 nan 4.420 nan 0.000 0.271 36 P C 0.308 177.741 177.300 0.222 0.000 1.216 36 P CA -0.106 63.111 63.100 0.196 0.000 0.771 36 P CB 0.721 32.507 31.700 0.144 0.000 0.864 37 T N -1.497 113.166 114.554 0.181 0.000 3.057 37 T HA 0.167 4.515 4.350 -0.004 0.000 0.254 37 T C 0.603 175.405 174.700 0.169 0.000 1.094 37 T CA 0.159 62.359 62.100 0.167 0.000 1.088 37 T CB 0.020 68.980 68.868 0.154 0.000 0.934 37 T HN 0.398 nan 8.240 nan 0.000 0.497 38 S N -0.155 115.644 115.700 0.165 0.000 2.547 38 S HA 0.631 5.098 4.470 -0.004 0.000 0.270 38 S C -2.389 172.254 174.600 0.071 0.000 1.150 38 S CA -0.904 57.372 58.200 0.127 0.000 0.850 38 S CB 1.660 64.975 63.200 0.191 0.000 1.118 38 S HN 0.327 nan 8.310 nan 0.000 0.461 39 L N 4.142 125.374 121.223 0.016 0.000 2.349 39 L HA 0.808 5.145 4.340 -0.004 0.000 0.278 39 L C -1.948 174.900 176.870 -0.036 0.000 0.996 39 L CA -0.321 54.505 54.840 -0.024 0.000 0.825 39 L CB 1.110 43.124 42.059 -0.074 0.000 1.243 39 L HN 0.688 nan 8.230 nan 0.000 0.412 40 L N 3.062 124.258 121.223 -0.045 0.000 2.370 40 L HA 0.581 4.918 4.340 -0.004 0.000 0.266 40 L C 1.322 178.135 176.870 -0.096 0.000 1.002 40 L CA -0.087 54.714 54.840 -0.065 0.000 0.818 40 L CB 2.123 44.144 42.059 -0.063 0.000 1.325 40 L HN 0.671 nan 8.230 nan 0.000 0.418 41 S N -0.765 114.868 115.700 -0.112 0.000 2.382 41 S HA -0.029 4.438 4.470 -0.004 0.000 0.228 41 S C 0.769 175.227 174.600 -0.236 0.000 1.027 41 S CA 1.080 59.192 58.200 -0.147 0.000 0.991 41 S CB -0.573 62.549 63.200 -0.131 0.000 0.823 41 S HN 0.862 nan 8.310 nan 0.000 0.469 42 T N -0.813 113.572 114.554 -0.281 0.000 2.843 42 T HA 0.560 4.908 4.350 -0.004 0.000 0.302 42 T C -0.462 174.073 174.700 -0.275 0.000 1.232 42 T CA -0.765 61.033 62.100 -0.503 0.000 1.009 42 T CB 1.166 69.455 68.868 -0.966 0.000 1.254 42 T HN 0.553 nan 8.240 nan 0.000 0.504 43 H N -0.576 118.401 119.070 -0.155 0.000 2.639 43 H HA 0.448 5.001 4.556 -0.004 0.000 0.373 43 H C 1.455 176.800 175.328 0.028 0.000 1.372 43 H CA 0.310 56.331 56.048 -0.046 0.000 1.448 43 H CB -0.197 29.559 29.762 -0.010 0.000 1.544 43 H HN 0.810 nan 8.280 nan 0.000 0.615 44 T N -2.738 111.964 114.554 0.246 0.000 3.129 44 T HA 0.152 4.500 4.350 -0.004 0.000 0.251 44 T C 0.007 174.800 174.700 0.154 0.000 1.117 44 T CA 0.001 62.162 62.100 0.103 0.000 1.034 44 T CB -0.427 68.398 68.868 -0.072 0.000 0.968 44 T HN 0.441 nan 8.240 nan 0.000 0.526 45 S N 1.156 117.080 115.700 0.375 0.000 2.475 45 S HA 0.621 5.089 4.470 -0.004 0.000 0.249 45 S C 1.117 175.794 174.600 0.127 0.000 1.298 45 S CA -0.417 57.892 58.200 0.183 0.000 1.125 45 S CB 0.531 63.767 63.200 0.061 0.000 1.054 45 S HN 0.784 nan 8.310 nan 0.000 0.484 46 G N 1.294 110.089 108.800 -0.008 0.000 2.192 46 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.193 46 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.193 46 G C 0.134 174.847 174.900 -0.311 0.000 0.999 46 G CA -0.453 44.536 45.100 -0.185 0.000 0.659 46 G HN 0.645 nan 8.290 nan 0.000 0.503 47 Y N 1.200 121.465 120.300 -0.059 0.000 2.458 47 Y HA 0.466 5.013 4.550 -0.004 0.000 0.256 47 Y C 1.762 177.627 175.900 -0.058 0.000 1.159 47 Y CA 0.606 58.660 58.100 -0.077 0.000 1.261 47 Y CB 0.682 39.066 38.460 -0.127 0.000 1.119 47 Y HN 1.057 nan 8.280 nan 0.000 0.524 48 G N 0.138 108.983 108.800 0.075 0.000 2.760 48 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.246 48 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.246 48 G C -0.344 174.578 174.900 0.037 0.000 1.359 48 G CA -0.644 44.479 45.100 0.039 0.000 0.861 48 G HN 0.034 nan 8.290 nan 0.000 0.541 49 T N 3.720 118.279 114.554 0.010 0.000 2.793 49 T HA 0.442 4.789 4.350 -0.004 0.000 0.289 49 T C -1.238 173.454 174.700 -0.013 0.000 0.956 49 T CA 0.443 62.540 62.100 -0.005 0.000 1.177 49 T CB 0.605 69.466 68.868 -0.012 0.000 0.897 49 T HN 0.670 nan 8.240 nan 0.000 0.533 50 P HA 0.483 nan 4.420 nan 0.000 0.276 50 P C -1.058 176.214 177.300 -0.047 0.000 1.252 50 P CA -0.826 62.246 63.100 -0.047 0.000 0.802 50 P CB 0.596 32.259 31.700 -0.062 0.000 1.035 51 A N 1.264 124.050 122.820 -0.058 0.000 2.276 51 A HA 0.536 4.854 4.320 -0.004 0.000 0.300 51 A C -0.376 177.176 177.584 -0.053 0.000 1.235 51 A CA -0.400 51.606 52.037 -0.052 0.000 0.867 51 A CB -0.015 18.952 19.000 -0.055 0.000 1.137 51 A HN 0.325 nan 8.150 nan 0.000 0.527 52 V N 3.434 123.323 119.914 -0.042 0.000 2.604 52 V HA 0.395 4.513 4.120 -0.004 0.000 0.305 52 V C -0.201 175.873 176.094 -0.034 0.000 1.043 52 V CA -0.637 61.642 62.300 -0.036 0.000 0.888 52 V CB 1.895 33.705 31.823 -0.022 0.000 0.995 52 V HN 0.627 nan 8.190 nan 0.000 0.429 53 V N 2.688 122.579 119.914 -0.039 0.000 2.407 53 V HA 0.316 4.433 4.120 -0.004 0.000 0.278 53 V C -0.106 175.977 176.094 -0.017 0.000 1.037 53 V CA -0.452 61.821 62.300 -0.046 0.000 0.900 53 V CB 1.627 33.397 31.823 -0.089 0.000 0.983 53 V HN 0.932 nan 8.190 nan 0.000 0.459 54 D N 4.382 124.779 120.400 -0.005 0.000 2.325 54 D HA 0.219 4.857 4.640 -0.004 0.000 0.251 54 D C 0.397 176.718 176.300 0.034 0.000 1.196 54 D CA 0.030 54.044 54.000 0.024 0.000 0.866 54 D CB 1.160 41.974 40.800 0.023 0.000 1.101 54 D HN 0.472 nan 8.370 nan 0.000 0.476 55 L N 3.121 124.387 121.223 0.072 0.000 2.741 55 L HA 0.052 4.390 4.340 -0.004 0.000 0.237 55 L C 2.063 179.016 176.870 0.139 0.000 1.178 55 L CA -0.133 54.792 54.840 0.141 0.000 0.973 55 L CB -0.084 42.109 42.059 0.224 0.000 1.255 55 L HN 0.364 nan 8.230 nan 0.000 0.498 56 S N -1.271 114.480 115.700 0.085 0.000 2.399 56 S HA -0.184 4.284 4.470 -0.004 0.000 0.231 56 S C 1.981 176.606 174.600 0.042 0.000 1.022 56 S CA 1.570 59.806 58.200 0.060 0.000 0.983 56 S CB -0.583 62.650 63.200 0.055 0.000 0.803 56 S HN 0.557 nan 8.310 nan 0.000 0.480 57 T N -3.945 110.645 114.554 0.059 0.000 3.081 57 T HA 0.074 4.421 4.350 -0.004 0.000 0.255 57 T C 1.173 175.915 174.700 0.069 0.000 1.113 57 T CA 0.205 62.333 62.100 0.046 0.000 1.082 57 T CB -0.442 68.453 68.868 0.044 0.000 0.939 57 T HN 0.609 nan 8.240 nan 0.000 0.506 58 W N 1.072 122.301 121.300 -0.120 0.000 2.525 58 W HA 0.369 5.026 4.660 -0.004 0.000 0.288 58 W C 1.518 177.866 176.519 -0.284 0.000 1.200 58 W CA -0.255 56.988 57.345 -0.170 0.000 1.349 58 W CB -0.474 28.896 29.460 -0.149 0.000 1.102 58 W HN 0.153 nan 8.180 nan 0.000 0.558 59 L N 1.496 122.466 121.223 -0.422 0.000 2.042 59 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 59 L C -0.609 175.692 176.870 -0.949 0.000 1.076 59 L CA 2.222 56.510 54.840 -0.921 0.000 0.749 59 L CB -1.954 39.729 42.059 -0.626 0.000 0.893 59 L HN -0.110 nan 8.230 nan 0.000 0.432 60 P HA -0.196 nan 4.420 nan 0.000 0.216 60 P C 1.458 178.581 177.300 -0.294 0.000 1.150 60 P CA 1.340 64.302 63.100 -0.229 0.000 0.837 60 P CB -0.035 31.615 31.700 -0.085 0.000 0.786 61 Q N -0.831 118.749 119.800 -0.366 0.000 2.119 61 Q HA -0.080 4.257 4.340 -0.004 0.000 0.201 61 Q C 2.126 177.830 176.000 -0.493 0.000 0.972 61 Q CA 1.133 56.743 55.803 -0.322 0.000 0.847 61 Q CB -0.759 27.837 28.738 -0.236 0.000 0.903 61 Q HN 0.106 nan 8.270 nan 0.000 0.433 62 V N 0.703 120.047 119.914 -0.951 0.000 2.255 62 V HA -0.272 3.846 4.120 -0.004 0.000 0.247 62 V C 2.000 177.404 176.094 -1.149 0.000 1.051 62 V CA 1.899 63.423 62.300 -1.292 0.000 1.018 62 V CB -0.672 29.953 31.823 -1.995 0.000 0.641 62 V HN 0.245 nan 8.190 nan 0.000 0.445 63 F N 0.945 120.367 119.950 -0.881 0.000 2.126 63 F HA -0.128 4.397 4.527 -0.004 0.000 0.299 63 F C 2.485 178.174 175.800 -0.185 0.000 1.096 63 F CA 1.040 58.640 58.000 -0.667 0.000 1.255 63 F CB -1.591 37.083 39.000 -0.543 0.000 0.997 63 F HN 0.114 nan 8.300 nan 0.000 0.479 64 A N -0.966 121.868 122.820 0.024 0.000 1.908 64 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 64 A C 2.251 179.923 177.584 0.147 0.000 1.181 64 A CA 1.940 54.033 52.037 0.093 0.000 0.627 64 A CB -1.352 17.670 19.000 0.036 0.000 0.818 64 A HN 0.589 nan 8.150 nan 0.000 0.445 65 H N -2.343 116.699 119.070 -0.046 0.000 2.299 65 H HA -0.196 4.358 4.556 -0.004 0.000 0.302 65 H C 1.977 177.442 175.328 0.229 0.000 1.078 65 H CA 1.509 57.580 56.048 0.038 0.000 1.323 65 H CB -0.195 29.545 29.762 -0.037 0.000 1.381 65 H HN 0.620 nan 8.280 nan 0.000 0.498 66 W N 1.193 122.471 121.300 -0.037 0.000 2.338 66 W HA -0.144 4.514 4.660 -0.004 0.000 0.304 66 W C 2.649 179.220 176.519 0.086 0.000 1.212 66 W CA 1.408 58.732 57.345 -0.034 0.000 1.264 66 W CB -1.257 28.296 29.460 0.155 0.000 1.142 66 W HN 0.230 nan 8.180 nan 0.000 0.512 67 T N 0.640 115.448 114.554 0.424 0.000 2.652 67 T HA -0.247 4.100 4.350 -0.004 0.000 0.267 67 T C 1.873 176.685 174.700 0.187 0.000 1.039 67 T CA 2.435 64.717 62.100 0.303 0.000 1.153 67 T CB -0.303 68.738 68.868 0.289 0.000 0.863 67 T HN 0.279 nan 8.240 nan 0.000 0.428 68 R N 1.410 122.021 120.500 0.186 0.000 2.148 68 R HA 0.187 4.524 4.340 -0.004 0.000 0.227 68 R C 2.250 178.626 176.300 0.128 0.000 1.103 68 R CA 1.311 57.501 56.100 0.149 0.000 0.983 68 R CB -0.344 30.054 30.300 0.163 0.000 0.874 68 R HN 0.314 nan 8.270 nan 0.000 0.451 69 A N 0.741 123.633 122.820 0.120 0.000 2.208 69 A HA 0.019 4.336 4.320 -0.004 0.000 0.209 69 A C 0.359 177.956 177.584 0.022 0.000 1.161 69 A CA 0.422 52.494 52.037 0.058 0.000 0.782 69 A CB -0.105 18.866 19.000 -0.048 0.000 0.816 69 A HN 0.561 nan 8.150 nan 0.000 0.477 70 Q N -1.154 118.671 119.800 0.042 0.000 2.478 70 Q HA -0.153 4.184 4.340 -0.004 0.000 0.286 70 Q C -0.833 175.142 176.000 -0.041 0.000 1.299 70 Q CA 0.393 56.203 55.803 0.012 0.000 0.826 70 Q CB -2.079 26.658 28.738 -0.002 0.000 1.199 70 Q HN 0.654 nan 8.270 nan 0.000 0.451 71 L N 0.513 121.697 121.223 -0.066 0.000 2.371 71 L HA 0.478 4.816 4.340 -0.004 0.000 0.272 71 L C 0.283 177.004 176.870 -0.247 0.000 1.124 71 L CA -0.326 54.358 54.840 -0.260 0.000 0.816 71 L CB 0.540 42.327 42.059 -0.453 0.000 1.129 71 L HN 0.164 nan 8.230 nan 0.000 0.448 72 H N 1.873 120.629 119.070 -0.524 0.000 2.717 72 H HA 0.564 5.117 4.556 -0.004 0.000 0.366 72 H C -1.441 173.500 175.328 -0.645 0.000 1.132 72 H CA -0.656 55.140 56.048 -0.419 0.000 1.180 72 H CB 1.425 31.066 29.762 -0.202 0.000 1.678 72 H HN 0.207 nan 8.280 nan 0.000 0.537 73 F N 2.468 122.073 119.950 -0.576 0.000 2.469 73 F HA 0.230 4.754 4.527 -0.004 0.000 0.332 73 F C 1.252 176.769 175.800 -0.472 0.000 1.103 73 F CA -0.641 57.121 58.000 -0.398 0.000 0.979 73 F CB 1.568 40.435 39.000 -0.223 0.000 1.137 73 F HN 0.598 nan 8.300 nan 0.000 0.463 74 D N 0.987 121.365 120.400 -0.037 0.000 2.091 74 D HA -0.062 4.575 4.640 -0.004 0.000 0.199 74 D C 0.156 176.461 176.300 0.008 0.000 0.980 74 D CA 1.537 55.532 54.000 -0.009 0.000 0.831 74 D CB 0.220 41.061 40.800 0.070 0.000 0.987 74 D HN 0.542 nan 8.370 nan 0.000 0.460 75 Q N -1.119 118.700 119.800 0.033 0.000 2.456 75 Q HA 0.703 5.040 4.340 -0.004 0.000 0.283 75 Q C -1.343 174.634 176.000 -0.038 0.000 1.084 75 Q CA -0.682 55.119 55.803 -0.004 0.000 0.801 75 Q CB 3.140 31.870 28.738 -0.014 0.000 1.434 75 Q HN 0.085 nan 8.270 nan 0.000 0.419 76 A N 1.144 123.930 122.820 -0.057 0.000 2.486 76 A HA 0.773 5.090 4.320 -0.004 0.000 0.300 76 A C -2.019 175.528 177.584 -0.061 0.000 1.048 76 A CA -0.531 51.461 52.037 -0.074 0.000 0.696 76 A CB 1.266 20.232 19.000 -0.057 0.000 1.278 76 A HN 0.515 nan 8.150 nan 0.000 0.405 77 L N 3.546 124.733 121.223 -0.061 0.000 2.325 77 L HA 0.690 5.028 4.340 -0.004 0.000 0.281 77 L C -1.368 175.501 176.870 -0.000 0.000 1.004 77 L CA -0.489 54.331 54.840 -0.033 0.000 0.823 77 L CB 1.184 43.216 42.059 -0.044 0.000 1.236 77 L HN 0.523 nan 8.230 nan 0.000 0.415 78 I N 5.289 125.870 120.570 0.017 0.000 2.362 78 I HA 0.552 4.720 4.170 -0.004 0.000 0.289 78 I C 0.802 176.958 176.117 0.065 0.000 0.994 78 I CA -0.233 61.092 61.300 0.043 0.000 1.158 78 I CB 0.613 38.633 38.000 0.033 0.000 1.315 78 I HN 0.738 nan 8.210 nan 0.000 0.451 79 G N 5.098 113.957 108.800 0.098 0.000 2.945 79 G HA2 0.170 4.127 3.960 -0.004 0.000 0.156 79 G HA3 0.170 4.127 3.960 -0.004 0.000 0.156 79 G C -0.774 174.245 174.900 0.197 0.000 1.375 79 G CA -0.412 44.775 45.100 0.145 0.000 1.039 79 G HN 0.486 nan 8.290 nan 0.000 0.586 80 Y N 0.245 120.629 120.300 0.140 0.000 2.721 80 Y HA 0.205 4.753 4.550 -0.004 0.000 0.329 80 Y C 1.037 177.057 175.900 0.200 0.000 1.211 80 Y CA 0.263 58.479 58.100 0.194 0.000 1.512 80 Y CB 0.747 39.304 38.460 0.161 0.000 1.249 80 Y HN 0.036 nan 8.280 nan 0.000 0.549 81 V N 4.838 124.537 119.914 -0.357 0.000 2.635 81 V HA 0.227 4.344 4.120 -0.004 0.000 0.233 81 V C 1.650 177.519 176.094 -0.376 0.000 1.097 81 V CA 1.060 63.253 62.300 -0.178 0.000 1.134 81 V CB -0.406 31.424 31.823 0.011 0.000 0.841 81 V HN 1.140 nan 8.190 nan 0.000 0.496 82 G N 0.624 109.178 108.800 -0.410 0.000 2.231 82 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.206 82 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.206 82 G C 0.318 175.237 174.900 0.032 0.000 0.996 82 G CA 0.500 45.407 45.100 -0.322 0.000 0.645 82 G HN 1.249 nan 8.290 nan 0.000 0.498 83 S N -1.316 114.498 115.700 0.190 0.000 2.556 83 S HA 0.693 5.161 4.470 -0.004 0.000 0.271 83 S C 0.888 175.678 174.600 0.316 0.000 1.135 83 S CA 0.209 58.551 58.200 0.237 0.000 0.858 83 S CB 1.936 65.220 63.200 0.141 0.000 1.114 83 S HN 0.823 nan 8.310 nan 0.000 0.468 84 V N 1.863 121.934 119.914 0.263 0.000 2.295 84 V HA -0.129 3.988 4.120 -0.004 0.000 0.246 84 V C 3.030 179.167 176.094 0.072 0.000 1.049 84 V CA 2.676 65.057 62.300 0.134 0.000 1.024 84 V CB -1.553 30.332 31.823 0.104 0.000 0.648 84 V HN 1.035 nan 8.190 nan 0.000 0.447 85 A N -0.424 122.445 122.820 0.082 0.000 1.877 85 A HA -0.159 4.158 4.320 -0.004 0.000 0.216 85 A C 2.218 179.842 177.584 0.066 0.000 1.186 85 A CA 1.802 53.876 52.037 0.061 0.000 0.620 85 A CB -0.550 18.486 19.000 0.059 0.000 0.822 85 A HN 0.492 nan 8.150 nan 0.000 0.443 86 L N -0.988 120.285 121.223 0.082 0.000 2.141 86 L HA -0.221 4.117 4.340 -0.004 0.000 0.209 86 L C 2.734 179.653 176.870 0.082 0.000 1.094 86 L CA 1.011 55.904 54.840 0.089 0.000 0.763 86 L CB -0.693 41.419 42.059 0.089 0.000 0.908 86 L HN 0.513 nan 8.230 nan 0.000 0.437 87 C N -0.114 119.213 119.300 0.044 0.000 2.413 87 C HA -0.202 4.255 4.460 -0.004 0.000 0.276 87 C C 2.876 177.856 174.990 -0.017 0.000 1.236 87 C CA 0.934 59.937 59.018 -0.026 0.000 1.735 87 C CB -0.753 26.900 27.740 -0.144 0.000 2.031 87 C HN 0.545 nan 8.230 nan 0.000 0.474 88 Q N -0.405 119.392 119.800 -0.005 0.000 2.084 88 Q HA -0.207 4.130 4.340 -0.004 0.000 0.202 88 Q C 2.442 178.456 176.000 0.024 0.000 0.978 88 Q CA 1.233 57.035 55.803 -0.002 0.000 0.844 88 Q CB -0.267 28.474 28.738 0.005 0.000 0.898 88 Q HN 0.683 nan 8.270 nan 0.000 0.426 89 Q N 0.476 120.317 119.800 0.068 0.000 2.050 89 Q HA -0.146 4.191 4.340 -0.004 0.000 0.202 89 Q C 2.202 178.251 176.000 0.082 0.000 0.980 89 Q CA 1.213 57.092 55.803 0.127 0.000 0.840 89 Q CB -0.199 28.667 28.738 0.213 0.000 0.898 89 Q HN 0.475 nan 8.270 nan 0.000 0.424 90 I N 0.492 121.122 120.570 0.099 0.000 2.226 90 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 90 I C 2.264 178.332 176.117 -0.082 0.000 1.100 90 I CA 1.269 62.551 61.300 -0.029 0.000 1.374 90 I CB -0.449 37.599 38.000 0.079 0.000 1.057 90 I HN 0.175 nan 8.210 nan 0.000 0.413 91 T N -0.041 114.486 114.554 -0.044 0.000 2.652 91 T HA -0.216 4.131 4.350 -0.004 0.000 0.267 91 T C 2.001 176.662 174.700 -0.065 0.000 1.039 91 T CA 2.288 64.356 62.100 -0.054 0.000 1.153 91 T CB -0.623 68.215 68.868 -0.049 0.000 0.863 91 T HN 0.577 nan 8.240 nan 0.000 0.428 92 T N -0.127 114.396 114.554 -0.051 0.000 2.867 92 T HA -0.137 4.210 4.350 -0.004 0.000 0.268 92 T C 1.826 176.480 174.700 -0.077 0.000 1.057 92 T CA 1.001 63.072 62.100 -0.047 0.000 1.136 92 T CB -0.760 68.100 68.868 -0.012 0.000 0.874 92 T HN 0.428 nan 8.240 nan 0.000 0.466 93 Y N 2.098 122.231 120.300 -0.278 0.000 2.145 93 Y HA 0.069 4.616 4.550 -0.004 0.000 0.286 93 Y C 2.112 177.876 175.900 -0.227 0.000 1.145 93 Y CA 1.090 58.964 58.100 -0.377 0.000 1.148 93 Y CB -0.533 37.302 38.460 -1.042 0.000 0.981 93 Y HN 0.169 nan 8.280 nan 0.000 0.507 94 L N 0.077 121.157 121.223 -0.237 0.000 2.079 94 L HA -0.235 4.102 4.340 -0.004 0.000 0.210 94 L C 2.324 179.084 176.870 -0.183 0.000 1.081 94 L CA 1.805 56.522 54.840 -0.206 0.000 0.752 94 L CB -0.619 41.385 42.059 -0.091 0.000 0.896 94 L HN 0.289 nan 8.230 nan 0.000 0.433 95 E N -0.102 120.013 120.200 -0.141 0.000 2.160 95 E HA -0.280 4.067 4.350 -0.004 0.000 0.195 95 E C 2.156 178.689 176.600 -0.111 0.000 0.991 95 E CA 1.141 57.481 56.400 -0.101 0.000 0.810 95 E CB -0.139 29.517 29.700 -0.074 0.000 0.742 95 E HN 0.607 nan 8.360 nan 0.000 0.466 96 Q N 0.324 120.022 119.800 -0.170 0.000 2.291 96 Q HA -0.084 4.254 4.340 -0.004 0.000 0.205 96 Q C 0.533 176.453 176.000 -0.133 0.000 0.970 96 Q CA 0.567 56.276 55.803 -0.156 0.000 0.876 96 Q CB 0.159 28.781 28.738 -0.192 0.000 0.935 96 Q HN 0.198 nan 8.270 nan 0.000 0.455 97 Q N 0.366 120.072 119.800 -0.156 0.000 2.256 97 Q HA 0.209 4.547 4.340 -0.004 0.000 0.232 97 Q C -0.386 175.678 176.000 0.106 0.000 0.965 97 Q CA 0.241 56.060 55.803 0.027 0.000 0.908 97 Q CB 0.938 29.628 28.738 -0.081 0.000 1.209 97 Q HN -0.096 nan 8.270 nan 0.000 0.489 98 T N 1.847 116.600 114.554 0.333 0.000 2.947 98 T HA 0.482 4.829 4.350 -0.004 0.000 0.337 98 T C 0.045 174.846 174.700 0.168 0.000 1.139 98 T CA -0.414 61.791 62.100 0.176 0.000 0.992 98 T CB -0.014 68.922 68.868 0.114 0.000 1.043 98 T HN 0.202 nan 8.240 nan 0.000 0.498 99 L N 2.676 123.928 121.223 0.049 0.000 2.289 99 L HA 0.340 4.677 4.340 -0.004 0.000 0.285 99 L C 1.711 178.594 176.870 0.022 0.000 1.049 99 L CA -0.626 54.218 54.840 0.006 0.000 0.804 99 L CB 1.550 43.598 42.059 -0.018 0.000 1.195 99 L HN 0.673 nan 8.230 nan 0.000 0.428 100 S N 3.123 118.839 115.700 0.026 0.000 2.489 100 S HA 0.066 4.534 4.470 -0.004 0.000 0.228 100 S C 0.130 174.744 174.600 0.023 0.000 0.995 100 S CA 0.128 58.346 58.200 0.030 0.000 0.934 100 S CB 0.087 63.310 63.200 0.039 0.000 0.771 100 S HN 0.427 nan 8.310 nan 0.000 0.522 101 L N 0.535 121.767 121.223 0.015 0.000 2.543 101 L HA 0.710 5.047 4.340 -0.004 0.000 0.265 101 L C -1.906 174.961 176.870 -0.006 0.000 0.945 101 L CA -0.780 54.066 54.840 0.010 0.000 0.869 101 L CB 2.148 44.216 42.059 0.016 0.000 1.294 101 L HN 0.223 nan 8.230 nan 0.000 0.405 102 L N 6.200 127.419 121.223 -0.007 0.000 2.372 102 L HA 0.775 5.113 4.340 -0.004 0.000 0.274 102 L C -1.522 175.342 176.870 -0.009 0.000 0.988 102 L CA -0.363 54.468 54.840 -0.014 0.000 0.833 102 L CB 1.952 44.001 42.059 -0.017 0.000 1.236 102 L HN 0.367 nan 8.230 nan 0.000 0.410 103 V N 5.775 125.680 119.914 -0.014 0.000 2.417 103 V HA 0.603 4.721 4.120 -0.004 0.000 0.291 103 V C -0.408 175.686 176.094 -0.000 0.000 1.024 103 V CA -0.674 61.622 62.300 -0.007 0.000 0.861 103 V CB 1.857 33.670 31.823 -0.015 0.000 0.985 103 V HN 0.497 nan 8.190 nan 0.000 0.436 104 V N 3.423 123.341 119.914 0.007 0.000 2.448 104 V HA 0.405 4.523 4.120 -0.004 0.000 0.295 104 V C -0.467 175.646 176.094 0.031 0.000 1.025 104 V CA -0.548 61.761 62.300 0.015 0.000 0.859 104 V CB 1.949 33.773 31.823 0.001 0.000 0.988 104 V HN 0.891 nan 8.190 nan 0.000 0.431 105 D N 7.230 127.661 120.400 0.052 0.000 2.396 105 D HA 0.303 4.940 4.640 -0.004 0.000 0.225 105 D C -2.201 174.157 176.300 0.097 0.000 1.121 105 D CA -2.073 51.974 54.000 0.078 0.000 0.853 105 D CB 1.824 42.681 40.800 0.096 0.000 1.043 105 D HN 0.285 nan 8.370 nan 0.000 0.500 106 P HA 0.070 nan 4.420 nan 0.000 0.231 106 P C -0.238 177.146 177.300 0.140 0.000 1.811 106 P CA -0.417 62.724 63.100 0.069 0.000 1.051 106 P CB 0.113 31.830 31.700 0.029 0.000 1.951 107 V N 4.091 124.145 119.914 0.233 0.000 2.450 107 V HA -0.003 4.115 4.120 -0.004 0.000 0.281 107 V C 1.628 178.017 176.094 0.491 0.000 1.019 107 V CA 0.912 63.452 62.300 0.400 0.000 1.062 107 V CB 0.138 32.273 31.823 0.521 0.000 0.979 107 V HN 0.408 nan 8.190 nan 0.000 0.477 108 L N 3.806 125.269 121.223 0.401 0.000 3.195 108 L HA 0.563 4.901 4.340 -0.004 0.000 0.290 108 L C 0.823 177.647 176.870 -0.077 0.000 1.092 108 L CA 0.545 55.560 54.840 0.291 0.000 1.094 108 L CB 0.805 42.924 42.059 0.100 0.000 1.743 108 L HN 0.787 nan 8.230 nan 0.000 0.579 109 G N -0.824 107.612 108.800 -0.607 0.000 2.322 109 G HA2 0.430 4.387 3.960 -0.004 0.000 0.295 109 G HA3 0.430 4.387 3.960 -0.004 0.000 0.295 109 G C -2.534 171.961 174.900 -0.676 0.000 1.369 109 G CA -0.155 44.249 45.100 -1.160 0.000 0.821 109 G HN -0.152 nan 8.290 nan 0.000 0.536 110 D N -1.516 118.600 120.400 -0.473 0.000 2.671 110 D HA 0.443 5.081 4.640 -0.004 0.000 0.273 110 D C 0.913 177.089 176.300 -0.206 0.000 1.264 110 D CA -0.451 53.446 54.000 -0.172 0.000 0.788 110 D CB 1.102 41.930 40.800 0.048 0.000 1.324 110 D HN 1.031 nan 8.370 nan 0.000 0.424 111 L N 1.312 122.438 121.223 -0.162 0.000 3.858 111 L HA -0.256 4.082 4.340 -0.004 0.000 0.425 111 L C 1.187 177.787 176.870 -0.449 0.000 1.177 111 L CA 0.866 55.595 54.840 -0.185 0.000 0.943 111 L CB -1.943 40.063 42.059 -0.089 0.000 1.861 111 L HN 0.879 nan 8.230 nan 0.000 0.985 112 G N -1.248 106.975 108.800 -0.962 0.000 2.176 112 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.253 112 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.253 112 G C 0.096 174.647 174.900 -0.582 0.000 0.979 112 G CA 0.625 44.847 45.100 -1.463 0.000 0.641 112 G HN 0.526 nan 8.290 nan 0.000 0.530 113 Q N -0.895 118.683 119.800 -0.372 0.000 2.421 113 Q HA 0.664 5.001 4.340 -0.004 0.000 0.280 113 Q C 0.063 175.940 176.000 -0.205 0.000 1.085 113 Q CA -1.048 54.632 55.803 -0.206 0.000 0.807 113 Q CB 2.082 30.744 28.738 -0.125 0.000 1.405 113 Q HN 0.242 nan 8.270 nan 0.000 0.419 114 L N 2.151 123.310 121.223 -0.107 0.000 2.485 114 L HA 0.042 4.379 4.340 -0.004 0.000 0.275 114 L C -0.377 176.483 176.870 -0.016 0.000 1.207 114 L CA 0.020 54.831 54.840 -0.049 0.000 0.855 114 L CB -0.049 42.064 42.059 0.090 0.000 1.114 114 L HN 0.538 nan 8.230 nan 0.000 0.485 115 Y N 1.556 121.929 120.300 0.122 0.000 2.550 115 Y HA -0.006 4.542 4.550 -0.004 0.000 0.343 115 Y C 0.721 176.547 175.900 -0.123 0.000 1.245 115 Y CA -0.432 57.644 58.100 -0.040 0.000 1.462 115 Y CB 0.061 38.446 38.460 -0.126 0.000 1.340 115 Y HN 0.485 nan 8.280 nan 0.000 0.604 116 Q N 0.535 120.347 119.800 0.020 0.000 2.315 116 Q HA 0.225 4.563 4.340 -0.004 0.000 0.289 116 Q C 1.106 177.010 176.000 -0.159 0.000 1.044 116 Q CA 1.094 56.866 55.803 -0.052 0.000 0.920 116 Q CB 0.226 28.932 28.738 -0.054 0.000 1.214 116 Q HN 1.029 nan 8.270 nan 0.000 0.392 117 G N 1.837 110.596 108.800 -0.068 0.000 2.205 117 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.261 117 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.261 117 G C -0.367 174.587 174.900 0.090 0.000 0.980 117 G CA -0.352 44.718 45.100 -0.051 0.000 0.632 117 G HN 0.474 nan 8.290 nan 0.000 0.533 118 F N 2.595 122.545 119.950 0.002 0.000 2.415 118 F HA 0.612 5.136 4.527 -0.005 0.000 0.348 118 F C 0.425 176.256 175.800 0.051 0.000 1.119 118 F CA -1.591 56.407 58.000 -0.003 0.000 1.069 118 F CB 1.574 40.582 39.000 0.012 0.000 1.124 118 F HN 0.315 nan 8.300 nan 0.000 0.472 119 D N 0.744 121.310 120.400 0.277 0.000 2.636 119 D HA 0.185 4.822 4.640 -0.004 0.000 0.275 119 D C 0.460 176.842 176.300 0.137 0.000 1.130 119 D CA -0.565 53.535 54.000 0.167 0.000 1.031 119 D CB 0.648 41.523 40.800 0.125 0.000 1.451 119 D HN 0.184 nan 8.370 nan 0.000 0.505 120 Q N -0.248 119.604 119.800 0.087 0.000 2.297 120 Q HA -0.109 4.228 4.340 -0.004 0.000 0.208 120 Q C 0.642 176.667 176.000 0.041 0.000 0.981 120 Q CA 1.224 57.060 55.803 0.054 0.000 0.876 120 Q CB -0.198 28.562 28.738 0.037 0.000 0.921 120 Q HN 0.514 nan 8.270 nan 0.000 0.446 121 D N -0.390 120.048 120.400 0.062 0.000 2.149 121 D HA -0.173 4.464 4.640 -0.004 0.000 0.198 121 D C 1.648 177.972 176.300 0.040 0.000 0.990 121 D CA 0.962 54.993 54.000 0.051 0.000 0.839 121 D CB -0.262 40.582 40.800 0.074 0.000 0.948 121 D HN 0.313 nan 8.370 nan 0.000 0.460 122 Y N 1.228 121.483 120.300 -0.074 0.000 2.286 122 Y HA -0.126 4.421 4.550 -0.005 0.000 0.293 122 Y C 2.219 177.997 175.900 -0.204 0.000 1.124 122 Y CA 0.616 58.602 58.100 -0.191 0.000 1.178 122 Y CB -0.186 38.045 38.460 -0.382 0.000 1.010 122 Y HN -0.230 nan 8.280 nan 0.000 0.536 123 V N 0.296 120.153 119.914 -0.095 0.000 2.287 123 V HA -0.381 3.737 4.120 -0.004 0.000 0.248 123 V C 2.641 178.641 176.094 -0.156 0.000 1.053 123 V CA 1.992 64.217 62.300 -0.125 0.000 1.027 123 V CB -1.606 30.197 31.823 -0.033 0.000 0.646 123 V HN 0.524 nan 8.190 nan 0.000 0.447 124 A N -0.170 122.583 122.820 -0.112 0.000 1.933 124 A HA 0.116 4.433 4.320 -0.004 0.000 0.218 124 A C 1.697 179.192 177.584 -0.148 0.000 1.175 124 A CA 1.326 53.303 52.037 -0.100 0.000 0.628 124 A CB -0.630 18.335 19.000 -0.057 0.000 0.814 124 A HN 0.632 nan 8.150 nan 0.000 0.444 128 Q N 1.254 120.996 119.800 -0.096 0.000 2.079 128 Q HA -0.039 4.298 4.340 -0.004 0.000 0.200 128 Q C 2.006 177.960 176.000 -0.077 0.000 0.974 128 Q CA 1.176 56.932 55.803 -0.078 0.000 0.840 128 Q CB -0.105 28.587 28.738 -0.077 0.000 0.898 128 Q HN 0.154 nan 8.270 nan 0.000 0.430 129 L N 1.604 122.768 121.223 -0.099 0.000 2.079 129 L HA -0.120 4.217 4.340 -0.004 0.000 0.210 129 L C 2.117 178.949 176.870 -0.064 0.000 1.081 129 L CA 1.476 56.265 54.840 -0.084 0.000 0.752 129 L CB -0.725 41.269 42.059 -0.108 0.000 0.896 129 L HN 0.357 nan 8.230 nan 0.000 0.433 130 I N -3.719 116.813 120.570 -0.064 0.000 3.001 130 I HA -0.173 3.995 4.170 -0.004 0.000 0.268 130 I C 1.985 178.080 176.117 -0.037 0.000 1.267 130 I CA 0.759 62.034 61.300 -0.043 0.000 1.472 130 I CB -0.666 37.312 38.000 -0.036 0.000 1.089 130 I HN 0.346 nan 8.210 nan 0.000 0.468 131 Q N 1.280 121.055 119.800 -0.042 0.000 2.197 131 Q HA -0.220 4.117 4.340 -0.004 0.000 0.207 131 Q C 1.630 177.610 176.000 -0.034 0.000 0.984 131 Q CA 1.740 57.521 55.803 -0.037 0.000 0.869 131 Q CB -0.140 28.574 28.738 -0.039 0.000 0.906 131 Q HN 0.728 nan 8.270 nan 0.000 0.426 132 Q N -0.913 118.866 119.800 -0.035 0.000 2.247 132 Q HA 0.261 4.599 4.340 -0.004 0.000 0.211 132 Q C -0.255 175.728 176.000 -0.028 0.000 0.861 132 Q CA -0.380 55.403 55.803 -0.032 0.000 0.949 132 Q CB 0.927 29.644 28.738 -0.035 0.000 1.115 132 Q HN 0.155 nan 8.270 nan 0.000 0.507 133 A N 1.135 123.940 122.820 -0.025 0.000 2.477 133 A HA -0.021 4.297 4.320 -0.004 0.000 0.246 133 A C 0.439 178.014 177.584 -0.014 0.000 1.078 133 A CA -0.072 51.955 52.037 -0.016 0.000 0.770 133 A CB 0.311 19.305 19.000 -0.011 0.000 1.011 133 A HN 0.157 nan 8.150 nan 0.000 0.494 134 D N 0.516 120.914 120.400 -0.003 0.000 2.183 134 D HA 0.034 4.672 4.640 -0.004 0.000 0.203 134 D C 0.078 176.404 176.300 0.042 0.000 0.969 134 D CA 1.467 55.472 54.000 0.008 0.000 0.842 134 D CB 0.171 40.986 40.800 0.025 0.000 0.957 134 D HN 0.245 nan 8.370 nan 0.000 0.484 135 V N 1.629 121.568 119.914 0.042 0.000 2.733 135 V HA 0.345 4.462 4.120 -0.004 0.000 0.306 135 V C -0.235 175.879 176.094 0.033 0.000 1.084 135 V CA -0.980 61.355 62.300 0.059 0.000 0.905 135 V CB 2.618 34.464 31.823 0.038 0.000 1.010 135 V HN -0.006 nan 8.190 nan 0.000 0.424 136 I N 2.250 122.845 120.570 0.043 0.000 2.603 136 I HA 0.735 4.903 4.170 -0.004 0.000 0.300 136 I C -0.930 175.213 176.117 0.043 0.000 1.017 136 I CA -0.874 60.447 61.300 0.036 0.000 1.098 136 I CB 2.145 40.164 38.000 0.031 0.000 1.279 136 I HN 0.474 nan 8.210 nan 0.000 0.437 137 L N 5.286 126.536 121.223 0.045 0.000 2.637 137 L HA 0.486 4.824 4.340 -0.004 0.000 0.241 137 L C -2.446 174.467 176.870 0.072 0.000 1.398 137 L CA -1.463 53.407 54.840 0.051 0.000 0.895 137 L CB 0.603 42.684 42.059 0.036 0.000 1.183 137 L HN 0.423 nan 8.230 nan 0.000 0.497 138 P HA 0.129 nan 4.420 nan 0.000 0.277 138 P C -0.612 176.748 177.300 0.099 0.000 1.240 138 P CA -0.360 62.791 63.100 0.086 0.000 0.798 138 P CB 0.985 32.730 31.700 0.076 0.000 0.979 139 N N 0.209 118.973 118.700 0.107 0.000 2.327 139 N HA 0.048 4.785 4.740 -0.004 0.000 0.257 139 N C 0.955 176.538 175.510 0.122 0.000 1.281 139 N CA -0.108 53.012 53.050 0.117 0.000 0.942 139 N CB -1.327 37.233 38.487 0.121 0.000 1.199 139 N HN 0.198 nan 8.380 nan 0.000 0.532 140 T N -0.865 113.776 114.554 0.145 0.000 2.759 140 T HA -0.144 4.203 4.350 -0.004 0.000 0.269 140 T C 1.399 176.241 174.700 0.236 0.000 1.042 140 T CA 2.086 64.291 62.100 0.174 0.000 1.140 140 T CB -0.664 68.316 68.868 0.187 0.000 0.864 140 T HN 0.653 nan 8.240 nan 0.000 0.455 141 T N 1.799 116.478 114.554 0.208 0.000 2.777 141 T HA -0.056 4.291 4.350 -0.004 0.000 0.266 141 T C 1.958 176.701 174.700 0.072 0.000 1.040 141 T CA 1.112 63.282 62.100 0.116 0.000 1.141 141 T CB -0.207 68.573 68.868 -0.147 0.000 0.868 141 T HN 0.533 nan 8.240 nan 0.000 0.444 142 E N 1.072 121.304 120.200 0.054 0.000 2.106 142 E HA 0.012 4.359 4.350 -0.004 0.000 0.192 142 E C 2.538 179.173 176.600 0.058 0.000 0.984 142 E CA 0.831 57.258 56.400 0.045 0.000 0.806 142 E CB -0.216 29.520 29.700 0.059 0.000 0.750 142 E HN 0.453 nan 8.360 nan 0.000 0.458 143 A N 1.614 124.481 122.820 0.079 0.000 1.883 143 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 143 A C 2.418 180.042 177.584 0.068 0.000 1.186 143 A CA 1.910 53.991 52.037 0.073 0.000 0.624 143 A CB -0.851 18.199 19.000 0.084 0.000 0.822 143 A HN 0.308 nan 8.150 nan 0.000 0.444 144 A N -0.381 122.495 122.820 0.094 0.000 1.877 144 A HA -0.068 4.250 4.320 -0.004 0.000 0.216 144 A C 2.200 179.825 177.584 0.069 0.000 1.186 144 A CA 1.597 53.690 52.037 0.094 0.000 0.620 144 A CB -0.692 18.408 19.000 0.166 0.000 0.822 144 A HN 0.480 nan 8.150 nan 0.000 0.443 145 L N -0.676 120.583 121.223 0.060 0.000 2.042 145 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 145 L C 2.597 179.478 176.870 0.018 0.000 1.076 145 L CA 1.209 56.069 54.840 0.033 0.000 0.749 145 L CB -0.552 41.518 42.059 0.018 0.000 0.893 145 L HN 0.378 nan 8.230 nan 0.000 0.432 146 L N -0.618 120.615 121.223 0.016 0.000 2.046 146 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 146 L C 2.739 179.612 176.870 0.005 0.000 1.077 146 L CA 1.923 56.764 54.840 0.001 0.000 0.747 146 L CB -0.911 41.149 42.059 0.003 0.000 0.896 146 L HN 0.466 nan 8.230 nan 0.000 0.432 147 T N -3.828 110.736 114.554 0.017 0.000 3.067 147 T HA 0.124 4.472 4.350 -0.004 0.000 0.261 147 T C 1.516 176.225 174.700 0.015 0.000 1.110 147 T CA 0.581 62.690 62.100 0.015 0.000 1.113 147 T CB 0.242 69.123 68.868 0.022 0.000 0.917 147 T HN 0.499 nan 8.240 nan 0.000 0.499 148 G N 1.262 110.074 108.800 0.020 0.000 2.159 148 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.256 148 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.256 148 G C 0.246 175.162 174.900 0.027 0.000 0.977 148 G CA -0.048 45.065 45.100 0.021 0.000 0.652 148 G HN 1.192 nan 8.290 nan 0.000 0.531 149 A N 0.500 123.338 122.820 0.031 0.000 2.388 149 A HA 0.697 5.015 4.320 -0.004 0.000 0.257 149 A C -1.295 176.319 177.584 0.048 0.000 1.095 149 A CA -0.847 51.208 52.037 0.031 0.000 0.791 149 A CB 0.243 19.258 19.000 0.024 0.000 1.029 149 A HN 0.179 nan 8.150 nan 0.000 0.489 150 P HA -0.013 nan 4.420 nan 0.000 0.265 150 P C -0.483 176.868 177.300 0.086 0.000 1.187 150 P CA 0.350 63.489 63.100 0.065 0.000 0.766 150 P CB 0.088 31.812 31.700 0.039 0.000 0.820 151 Y N 3.274 123.577 120.300 0.005 0.000 2.717 151 Y HA 0.004 4.552 4.550 -0.004 0.000 0.330 151 Y C 0.210 176.114 175.900 0.007 0.000 1.217 151 Y CA 0.790 58.894 58.100 0.006 0.000 1.506 151 Y CB 0.219 38.681 38.460 0.003 0.000 1.268 151 Y HN 0.354 nan 8.280 nan 0.000 0.561 152 Q N 4.295 123.638 119.800 -0.762 0.000 2.356 152 Q HA 0.332 4.669 4.340 -0.004 0.000 0.270 152 Q C 0.514 175.936 176.000 -0.963 0.000 1.058 152 Q CA -0.794 54.593 55.803 -0.692 0.000 0.802 152 Q CB 2.300 30.861 28.738 -0.295 0.000 1.303 152 Q HN 0.693 nan 8.270 nan 0.000 0.444 153 V N 0.581 120.090 119.914 -0.674 0.000 2.407 153 V HA -0.136 3.982 4.120 -0.004 0.000 0.248 153 V C 0.707 176.702 176.094 -0.164 0.000 1.055 153 V CA 1.541 63.647 62.300 -0.323 0.000 1.049 153 V CB -0.116 31.646 31.823 -0.102 0.000 0.662 153 V HN 0.761 nan 8.190 nan 0.000 0.455 154 T N 1.948 116.407 114.554 -0.159 0.000 3.226 154 T HA 0.338 4.685 4.350 -0.004 0.000 0.378 154 T C -2.437 172.206 174.700 -0.095 0.000 1.380 154 T CA -0.787 61.259 62.100 -0.090 0.000 1.396 154 T CB 1.341 70.171 68.868 -0.063 0.000 1.044 154 T HN 0.290 nan 8.240 nan 0.000 0.586 155 P HA 0.228 nan 4.420 nan 0.000 0.272 155 P C -0.487 176.792 177.300 -0.035 0.000 1.230 155 P CA -0.393 62.668 63.100 -0.066 0.000 0.788 155 P CB 0.800 32.473 31.700 -0.045 0.000 0.949 156 D N 1.158 121.541 120.400 -0.028 0.000 2.344 156 D HA 0.051 4.688 4.640 -0.004 0.000 0.253 156 D C 1.284 177.582 176.300 -0.004 0.000 1.255 156 D CA -0.012 53.977 54.000 -0.018 0.000 0.894 156 D CB 0.075 40.864 40.800 -0.018 0.000 1.067 156 D HN 0.204 nan 8.370 nan 0.000 0.492 157 L N 3.136 124.359 121.223 0.001 0.000 2.187 157 L HA -0.130 4.208 4.340 -0.004 0.000 0.213 157 L C 2.076 178.955 176.870 0.016 0.000 1.100 157 L CA 0.808 55.660 54.840 0.019 0.000 0.765 157 L CB -0.146 41.928 42.059 0.025 0.000 0.904 157 L HN 0.415 nan 8.230 nan 0.000 0.437 158 E N -0.354 119.850 120.200 0.006 0.000 2.274 158 E HA -0.102 4.246 4.350 -0.004 0.000 0.194 158 E C 2.227 178.832 176.600 0.009 0.000 0.996 158 E CA 0.926 57.330 56.400 0.008 0.000 0.840 158 E CB 0.138 29.840 29.700 0.003 0.000 0.772 158 E HN 0.383 nan 8.360 nan 0.000 0.491 159 V N 0.901 120.819 119.914 0.007 0.000 2.492 159 V HA -0.030 4.087 4.120 -0.004 0.000 0.241 159 V C 2.285 178.387 176.094 0.014 0.000 1.041 159 V CA 0.596 62.900 62.300 0.007 0.000 1.057 159 V CB -0.099 31.725 31.823 0.001 0.000 0.711 159 V HN 0.123 nan 8.190 nan 0.000 0.468 160 I N -0.439 120.142 120.570 0.018 0.000 2.353 160 I HA -0.149 4.019 4.170 -0.004 0.000 0.248 160 I C 2.169 178.308 176.117 0.038 0.000 1.119 160 I CA 1.283 62.599 61.300 0.027 0.000 1.417 160 I CB 0.136 38.154 38.000 0.030 0.000 1.078 160 I HN 0.218 nan 8.210 nan 0.000 0.421 161 L N 1.066 122.315 121.223 0.044 0.000 2.017 161 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 161 L C -0.367 176.532 176.870 0.047 0.000 1.073 161 L CA 1.426 56.301 54.840 0.059 0.000 0.745 161 L CB -2.085 40.015 42.059 0.069 0.000 0.894 161 L HN 0.213 nan 8.230 nan 0.000 0.432 162 P HA -0.149 nan 4.420 nan 0.000 0.217 162 P C 1.453 178.764 177.300 0.018 0.000 1.150 162 P CA 1.650 64.763 63.100 0.022 0.000 0.832 162 P CB -0.002 31.706 31.700 0.013 0.000 0.787 163 A N -0.687 122.144 122.820 0.019 0.000 1.902 163 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 163 A C 2.207 179.801 177.584 0.017 0.000 1.181 163 A CA 1.454 53.500 52.037 0.015 0.000 0.623 163 A CB -1.641 17.368 19.000 0.016 0.000 0.818 163 A HN 0.118 nan 8.150 nan 0.000 0.443 164 L N -0.906 120.334 121.223 0.027 0.000 2.027 164 L HA -0.190 4.147 4.340 -0.004 0.000 0.206 164 L C 2.846 179.729 176.870 0.023 0.000 1.074 164 L CA 1.065 55.922 54.840 0.029 0.000 0.745 164 L CB -0.486 41.601 42.059 0.047 0.000 0.898 164 L HN 0.364 nan 8.230 nan 0.000 0.433 165 Q N -0.107 119.709 119.800 0.028 0.000 2.197 165 Q HA -0.206 4.131 4.340 -0.004 0.000 0.207 165 Q C 2.318 178.318 176.000 0.001 0.000 0.984 165 Q CA 1.656 57.469 55.803 0.017 0.000 0.869 165 Q CB -0.432 28.318 28.738 0.021 0.000 0.906 165 Q HN 0.546 nan 8.270 nan 0.000 0.426 166 A N 0.621 123.442 122.820 0.002 0.000 2.125 166 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 166 A C 1.802 179.381 177.584 -0.009 0.000 1.156 166 A CA 1.103 53.138 52.037 -0.004 0.000 0.671 166 A CB -0.180 18.819 19.000 -0.002 0.000 0.794 166 A HN 0.387 nan 8.150 nan 0.000 0.459 167 Q N -0.964 118.831 119.800 -0.008 0.000 2.384 167 Q HA 0.307 4.644 4.340 -0.004 0.000 0.207 167 Q C -0.103 175.886 176.000 -0.019 0.000 0.904 167 Q CA -0.119 55.675 55.803 -0.014 0.000 0.933 167 Q CB 0.273 29.003 28.738 -0.013 0.000 1.077 167 Q HN 0.583 nan 8.270 nan 0.000 0.522 168 L N 1.718 122.930 121.223 -0.018 0.000 2.387 168 L HA 0.305 4.643 4.340 -0.004 0.000 0.266 168 L C 0.392 177.242 176.870 -0.035 0.000 1.059 168 L CA -0.933 53.891 54.840 -0.026 0.000 0.801 168 L CB 0.661 42.704 42.059 -0.026 0.000 1.223 168 L HN 0.016 nan 8.230 nan 0.000 0.456 169 K N -0.281 120.094 120.400 -0.042 0.000 2.230 169 K HA 0.183 4.501 4.320 -0.004 0.000 0.253 169 K C -0.474 176.091 176.600 -0.059 0.000 1.008 169 K CA -0.589 55.672 56.287 -0.045 0.000 0.910 169 K CB 0.110 32.585 32.500 -0.042 0.000 0.994 169 K HN 0.425 nan 8.250 nan 0.000 0.495 170 T N 0.983 115.507 114.554 -0.051 0.000 2.871 170 T HA 0.195 4.542 4.350 -0.004 0.000 0.296 170 T C 1.194 175.844 174.700 -0.084 0.000 0.998 170 T CA 0.939 63.005 62.100 -0.058 0.000 1.162 170 T CB 0.208 69.052 68.868 -0.039 0.000 0.947 170 T HN 0.900 nan 8.240 nan 0.000 0.536 171 G N 1.695 110.423 108.800 -0.121 0.000 2.195 171 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.246 171 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.246 171 G C 0.308 174.977 174.900 -0.385 0.000 0.984 171 G CA 0.001 44.995 45.100 -0.176 0.000 0.633 171 G HN 1.154 nan 8.290 nan 0.000 0.525 172 A N 0.428 123.057 122.820 -0.319 0.000 2.272 172 A HA 0.739 5.056 4.320 -0.004 0.000 0.275 172 A C 0.068 177.367 177.584 -0.475 0.000 1.096 172 A CA -0.194 51.637 52.037 -0.343 0.000 0.822 172 A CB 0.427 19.350 19.000 -0.128 0.000 1.088 172 A HN 0.569 nan 8.150 nan 0.000 0.495 173 H N -0.440 118.646 119.070 0.026 0.000 2.667 173 H HA 0.540 5.093 4.556 -0.004 0.000 0.353 173 H C -0.473 174.883 175.328 0.046 0.000 1.072 173 H CA -0.153 55.925 56.048 0.050 0.000 1.214 173 H CB 1.727 31.506 29.762 0.028 0.000 1.600 173 H HN 0.803 nan 8.280 nan 0.000 0.527 174 A N 3.380 126.313 122.820 0.187 0.000 2.260 174 A HA 0.497 4.815 4.320 -0.004 0.000 0.308 174 A C -0.189 177.505 177.584 0.183 0.000 1.254 174 A CA -0.544 51.577 52.037 0.141 0.000 0.874 174 A CB 0.264 19.330 19.000 0.110 0.000 1.153 174 A HN 0.379 nan 8.150 nan 0.000 0.527 175 V N 5.108 125.102 119.914 0.133 0.000 2.378 175 V HA 0.297 4.415 4.120 -0.004 0.000 0.288 175 V C -0.106 176.062 176.094 0.122 0.000 1.016 175 V CA -0.229 62.153 62.300 0.138 0.000 0.840 175 V CB 1.231 33.060 31.823 0.009 0.000 0.994 175 V HN 0.777 nan 8.190 nan 0.000 0.431 176 I N 4.490 125.156 120.570 0.159 0.000 2.395 176 I HA 0.256 4.424 4.170 -0.004 0.000 0.289 176 I C 1.384 177.583 176.117 0.136 0.000 1.023 176 I CA 0.013 61.396 61.300 0.139 0.000 1.350 176 I CB 1.861 39.947 38.000 0.143 0.000 1.409 176 I HN 0.796 nan 8.210 nan 0.000 0.507 177 T N -1.116 113.505 114.554 0.113 0.000 3.023 177 T HA 0.062 4.409 4.350 -0.004 0.000 0.253 177 T C 0.464 175.226 174.700 0.104 0.000 1.038 177 T CA -0.120 62.034 62.100 0.090 0.000 0.962 177 T CB -0.146 68.765 68.868 0.071 0.000 1.018 177 T HN 0.675 nan 8.240 nan 0.000 0.521 178 D N 1.127 121.606 120.400 0.131 0.000 2.804 178 D HA 0.234 4.871 4.640 -0.004 0.000 0.308 178 D C -0.371 176.029 176.300 0.167 0.000 1.371 178 D CA -0.572 53.513 54.000 0.142 0.000 0.823 178 D CB -0.274 40.609 40.800 0.139 0.000 1.126 178 D HN 0.204 nan 8.370 nan 0.000 0.467 179 V N 1.155 121.196 119.914 0.213 0.000 2.488 179 V HA 0.133 4.250 4.120 -0.004 0.000 0.277 179 V C 0.509 176.774 176.094 0.284 0.000 1.046 179 V CA -0.212 62.237 62.300 0.248 0.000 0.986 179 V CB 1.064 33.089 31.823 0.337 0.000 0.989 179 V HN 0.204 nan 8.190 nan 0.000 0.475 180 Q N 5.470 125.362 119.800 0.154 0.000 2.257 180 Q HA 0.555 4.892 4.340 -0.004 0.000 0.255 180 Q C -0.588 175.403 176.000 -0.015 0.000 0.920 180 Q CA -0.485 55.386 55.803 0.112 0.000 0.927 180 Q CB 2.051 30.841 28.738 0.086 0.000 1.229 180 Q HN 0.579 nan 8.270 nan 0.000 0.433 181 R N 1.563 122.026 120.500 -0.062 0.000 2.422 181 R HA 0.506 4.843 4.340 -0.004 0.000 0.307 181 R C 0.007 176.270 176.300 -0.062 0.000 1.004 181 R CA 0.165 56.153 56.100 -0.187 0.000 0.882 181 R CB 1.542 31.529 30.300 -0.521 0.000 1.164 181 R HN 0.920 nan 8.270 nan 0.000 0.489 182 A N 2.948 125.744 122.820 -0.040 0.000 5.218 182 A HA -0.370 3.947 4.320 -0.004 0.000 0.318 182 A C 0.628 178.226 177.584 0.023 0.000 1.887 182 A CA 1.854 53.886 52.037 -0.008 0.000 0.712 182 A CB -1.427 17.566 19.000 -0.011 0.000 1.343 182 A HN 0.855 nan 8.150 nan 0.000 0.377 183 D N 0.693 121.115 120.400 0.036 0.000 2.328 183 D HA 0.303 4.941 4.640 -0.004 0.000 0.221 183 D C 0.650 176.997 176.300 0.079 0.000 1.072 183 D CA 0.694 54.725 54.000 0.053 0.000 0.850 183 D CB -0.002 40.825 40.800 0.045 0.000 0.922 183 D HN 0.634 nan 8.370 nan 0.000 0.516 184 Q N 0.181 120.044 119.800 0.105 0.000 2.248 184 Q HA 0.538 4.876 4.340 -0.004 0.000 0.263 184 Q C -0.717 175.408 176.000 0.208 0.000 1.007 184 Q CA -0.858 55.045 55.803 0.167 0.000 0.877 184 Q CB 2.939 31.830 28.738 0.255 0.000 1.315 184 Q HN 0.233 nan 8.270 nan 0.000 0.454 185 I N -0.188 120.504 120.570 0.202 0.000 2.582 185 I HA 0.730 4.897 4.170 -0.004 0.000 0.292 185 I C -0.663 175.539 176.117 0.140 0.000 1.066 185 I CA -0.216 61.205 61.300 0.201 0.000 1.053 185 I CB 1.863 39.948 38.000 0.141 0.000 1.241 185 I HN 0.777 nan 8.210 nan 0.000 0.421 186 G N 5.135 114.008 108.800 0.121 0.000 2.435 186 G HA2 0.338 4.295 3.960 -0.004 0.000 0.296 186 G HA3 0.338 4.295 3.960 -0.004 0.000 0.296 186 G C -1.977 172.882 174.900 -0.067 0.000 1.240 186 G CA -0.384 44.650 45.100 -0.110 0.000 0.872 186 G HN 0.630 nan 8.290 nan 0.000 0.480 187 C N 0.436 119.630 119.300 -0.176 0.000 2.411 187 C HA 0.928 5.385 4.460 -0.004 0.000 0.330 187 C C 0.625 175.736 174.990 0.203 0.000 1.224 187 C CA 0.269 59.304 59.018 0.029 0.000 1.770 187 C CB 0.456 28.180 27.740 -0.026 0.000 2.297 187 C HN 1.140 nan 8.230 nan 0.000 0.507 188 A N 2.750 125.777 122.820 0.347 0.000 2.356 188 A HA 0.948 5.266 4.320 -0.004 0.000 0.310 188 A C -1.166 176.701 177.584 0.473 0.000 1.075 188 A CA -0.463 51.816 52.037 0.404 0.000 0.746 188 A CB 0.832 20.017 19.000 0.308 0.000 1.221 188 A HN 1.183 nan 8.150 nan 0.000 0.443 189 W N 1.227 122.564 121.300 0.062 0.000 3.025 189 W HA 0.690 5.349 4.660 -0.003 0.000 0.343 189 W C -2.292 174.267 176.519 0.066 0.000 1.246 189 W CA -1.123 56.255 57.345 0.056 0.000 1.178 189 W CB 0.754 30.230 29.460 0.027 0.000 1.463 189 W HN 0.512 nan 8.180 nan 0.000 0.578 190 L N 3.548 124.825 121.223 0.090 0.000 2.276 190 L HA 0.261 4.598 4.340 -0.004 0.000 0.286 190 L C 0.425 177.306 176.870 0.019 0.000 1.061 190 L CA -0.660 54.158 54.840 -0.035 0.000 0.807 190 L CB 0.381 42.472 42.059 0.053 0.000 1.177 190 L HN 0.517 nan 8.230 nan 0.000 0.429 191 D N 1.241 121.568 120.400 -0.121 0.000 2.414 191 D HA -0.019 4.619 4.640 -0.004 0.000 0.251 191 D C 0.722 177.056 176.300 0.057 0.000 1.252 191 D CA -0.372 53.647 54.000 0.031 0.000 0.999 191 D CB 0.650 41.441 40.800 -0.015 0.000 1.093 191 D HN 0.494 nan 8.370 nan 0.000 0.515 192 E N -0.869 119.380 120.200 0.082 0.000 2.209 192 E HA -0.144 4.203 4.350 -0.004 0.000 0.196 192 E C 1.663 178.243 176.600 -0.033 0.000 0.993 192 E CA 1.227 57.658 56.400 0.051 0.000 0.819 192 E CB -0.167 29.572 29.700 0.065 0.000 0.745 192 E HN 0.562 nan 8.360 nan 0.000 0.477 193 A N -0.297 122.463 122.820 -0.100 0.000 2.208 193 A HA 0.239 4.556 4.320 -0.004 0.000 0.209 193 A C 1.678 178.995 177.584 -0.444 0.000 1.161 193 A CA 0.822 52.708 52.037 -0.252 0.000 0.782 193 A CB -0.118 18.724 19.000 -0.263 0.000 0.816 193 A HN 0.328 nan 8.150 nan 0.000 0.477 194 G N -1.160 107.469 108.800 -0.285 0.000 2.141 194 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.242 194 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.242 194 G C -0.105 174.677 174.900 -0.196 0.000 0.982 194 G CA 0.186 45.156 45.100 -0.215 0.000 0.662 194 G HN 0.636 nan 8.290 nan 0.000 0.527 195 H N -0.097 118.937 119.070 -0.061 0.000 2.502 195 H HA 0.472 5.026 4.556 -0.002 0.000 0.327 195 H C 0.627 175.856 175.328 -0.165 0.000 1.099 195 H CA -0.536 55.457 56.048 -0.093 0.000 1.323 195 H CB 1.506 31.215 29.762 -0.088 0.000 1.450 195 H HN 0.092 nan 8.280 nan 0.000 0.502 196 V N 4.911 124.812 119.914 -0.021 0.000 2.485 196 V HA -0.015 4.103 4.120 -0.004 0.000 0.287 196 V C 0.552 176.498 176.094 -0.246 0.000 1.022 196 V CA -0.037 62.182 62.300 -0.135 0.000 1.067 196 V CB 0.170 31.956 31.823 -0.063 0.000 0.967 196 V HN 0.601 nan 8.190 nan 0.000 0.479 197 Q N 3.565 123.036 119.800 -0.547 0.000 2.306 197 Q HA 0.509 4.847 4.340 -0.004 0.000 0.265 197 Q C -1.085 174.615 176.000 -0.500 0.000 1.022 197 Q CA -0.652 54.718 55.803 -0.722 0.000 0.853 197 Q CB 2.824 30.689 28.738 -1.456 0.000 1.327 197 Q HN 0.743 nan 8.270 nan 0.000 0.449 198 Y N 0.045 120.161 120.300 -0.306 0.000 2.425 198 Y HA 0.462 5.010 4.550 -0.003 0.000 0.344 198 Y C -1.411 174.568 175.900 0.131 0.000 0.969 198 Y CA -0.958 57.132 58.100 -0.018 0.000 1.052 198 Y CB 1.615 40.070 38.460 -0.009 0.000 1.215 198 Y HN 0.742 nan 8.280 nan 0.000 0.451 199 C N 5.573 124.678 119.300 -0.324 0.000 2.432 199 C HA 0.948 5.406 4.460 -0.004 0.000 0.334 199 C C -0.044 174.625 174.990 -0.535 0.000 1.155 199 C CA 0.304 59.192 59.018 -0.216 0.000 1.335 199 C CB -0.354 27.444 27.740 0.096 0.000 1.964 199 C HN 1.119 nan 8.230 nan 0.000 0.444 200 G N 3.008 111.581 108.800 -0.379 0.000 2.866 200 G HA2 0.964 4.921 3.960 -0.004 0.000 0.289 200 G HA3 0.964 4.921 3.960 -0.004 0.000 0.289 200 G C -1.357 173.528 174.900 -0.025 0.000 1.396 200 G CA 0.042 45.007 45.100 -0.226 0.000 0.848 200 G HN 1.500 nan 8.290 nan 0.000 0.515 201 A N -0.521 122.318 122.820 0.031 0.000 2.609 201 A HA 0.800 5.118 4.320 -0.004 0.000 0.291 201 A C -0.368 177.257 177.584 0.069 0.000 1.096 201 A CA -0.752 51.311 52.037 0.043 0.000 0.684 201 A CB 1.400 20.413 19.000 0.022 0.000 1.282 201 A HN 0.802 nan 8.150 nan 0.000 0.412 202 R N 0.835 121.371 120.500 0.060 0.000 2.458 202 R HA 0.161 4.499 4.340 -0.004 0.000 0.303 202 R C 0.375 176.714 176.300 0.065 0.000 1.013 202 R CA -0.086 56.053 56.100 0.064 0.000 1.026 202 R CB 0.216 30.547 30.300 0.050 0.000 0.948 202 R HN 0.695 nan 8.270 nan 0.000 0.417 203 R N 4.557 125.104 120.500 0.079 0.000 2.489 203 R HA 0.088 4.426 4.340 -0.004 0.000 0.287 203 R C -0.551 175.798 176.300 0.081 0.000 1.053 203 R CA -0.030 56.122 56.100 0.087 0.000 1.036 203 R CB 0.425 30.784 30.300 0.098 0.000 0.966 203 R HN 0.522 nan 8.270 nan 0.000 0.432 204 L N 6.063 127.341 121.223 0.091 0.000 2.344 204 L HA 0.526 4.864 4.340 -0.004 0.000 0.272 204 L C -1.700 175.264 176.870 0.157 0.000 1.035 204 L CA -2.427 52.469 54.840 0.095 0.000 0.807 204 L CB 1.429 43.516 42.059 0.046 0.000 1.237 204 L HN 0.633 nan 8.230 nan 0.000 0.442 205 P HA 0.316 nan 4.420 nan 0.000 0.271 205 P C -0.012 177.431 177.300 0.237 0.000 1.218 205 P CA 0.278 63.469 63.100 0.151 0.000 0.780 205 P CB 1.133 32.898 31.700 0.108 0.000 0.901 206 G N 0.641 109.517 108.800 0.126 0.000 2.525 206 G HA2 0.008 3.966 3.960 -0.004 0.000 0.685 206 G HA3 0.008 3.966 3.960 -0.004 0.000 0.685 206 G C -1.697 173.084 174.900 -0.199 0.000 1.290 206 G CA -0.560 44.503 45.100 -0.062 0.000 0.915 206 G HN 0.971 nan 8.290 nan 0.000 0.548 207 H N -0.880 117.800 119.070 -0.650 0.000 2.637 207 H HA 0.780 5.334 4.556 -0.005 0.000 0.363 207 H C -1.325 173.466 175.328 -0.894 0.000 1.131 207 H CA -0.963 54.775 56.048 -0.516 0.000 1.183 207 H CB 1.440 31.066 29.762 -0.228 0.000 1.637 207 H HN 0.665 nan 8.280 nan 0.000 0.531 208 Y N 2.480 122.320 120.300 -0.766 0.000 2.373 208 Y HA 0.289 4.836 4.550 -0.005 0.000 0.336 208 Y C -0.131 175.457 175.900 -0.519 0.000 0.979 208 Y CA -1.196 56.632 58.100 -0.453 0.000 1.080 208 Y CB 1.348 39.686 38.460 -0.203 0.000 1.190 208 Y HN 0.633 nan 8.280 nan 0.000 0.446 209 N N 1.162 119.749 118.700 -0.189 0.000 2.508 209 N HA 0.305 5.042 4.740 -0.004 0.000 0.264 209 N C 1.122 176.599 175.510 -0.055 0.000 1.216 209 N CA 1.237 54.204 53.050 -0.139 0.000 0.943 209 N CB 1.185 39.582 38.487 -0.150 0.000 1.113 209 N HN 1.005 nan 8.380 nan 0.000 0.447 210 G N -0.123 108.646 108.800 -0.052 0.000 2.179 210 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.260 210 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.260 210 G C 1.111 176.020 174.900 0.015 0.000 0.977 210 G CA 1.071 46.166 45.100 -0.008 0.000 0.641 210 G HN 0.670 nan 8.290 nan 0.000 0.533 211 T N -1.654 112.910 114.554 0.016 0.000 2.737 211 T HA 0.126 4.473 4.350 -0.004 0.000 0.265 211 T C 2.518 177.246 174.700 0.048 0.000 1.038 211 T CA 1.909 64.030 62.100 0.034 0.000 1.144 211 T CB -0.776 68.119 68.868 0.045 0.000 0.866 211 T HN 1.226 nan 8.240 nan 0.000 0.434 212 G N 1.682 110.518 108.800 0.061 0.000 2.422 212 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.218 212 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.218 212 G C 1.341 176.279 174.900 0.064 0.000 1.146 212 G CA 0.953 46.096 45.100 0.072 0.000 0.769 212 G HN 0.459 nan 8.290 nan 0.000 0.547 213 D N 0.383 120.818 120.400 0.058 0.000 2.097 213 D HA -0.079 4.558 4.640 -0.004 0.000 0.195 213 D C 2.649 178.980 176.300 0.050 0.000 0.989 213 D CA 1.518 55.552 54.000 0.056 0.000 0.827 213 D CB -0.635 40.193 40.800 0.048 0.000 0.966 213 D HN 0.219 nan 8.370 nan 0.000 0.456 214 T N 1.177 115.759 114.554 0.047 0.000 2.857 214 T HA -0.083 4.264 4.350 -0.004 0.000 0.266 214 T C 1.948 176.686 174.700 0.063 0.000 1.048 214 T CA 0.258 62.389 62.100 0.052 0.000 1.139 214 T CB -0.240 68.655 68.868 0.045 0.000 0.874 214 T HN 0.015 nan 8.240 nan 0.000 0.455 215 L N 1.504 122.759 121.223 0.054 0.000 2.017 215 L HA 0.010 4.348 4.340 -0.004 0.000 0.208 215 L C 2.601 179.487 176.870 0.027 0.000 1.073 215 L CA 1.931 56.796 54.840 0.042 0.000 0.745 215 L CB -0.870 41.207 42.059 0.030 0.000 0.894 215 L HN 0.216 nan 8.230 nan 0.000 0.432 216 A N -0.575 122.263 122.820 0.031 0.000 1.902 216 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 216 A C 2.445 180.037 177.584 0.013 0.000 1.181 216 A CA 1.820 53.870 52.037 0.020 0.000 0.623 216 A CB -1.192 17.830 19.000 0.037 0.000 0.818 216 A HN 0.581 nan 8.150 nan 0.000 0.443 217 A N -0.649 122.188 122.820 0.028 0.000 1.902 217 A HA 0.006 4.323 4.320 -0.004 0.000 0.217 217 A C 2.245 179.856 177.584 0.046 0.000 1.181 217 A CA 1.786 53.837 52.037 0.023 0.000 0.623 217 A CB -0.916 18.107 19.000 0.038 0.000 0.818 217 A HN 0.374 nan 8.150 nan 0.000 0.443 218 V N 0.154 120.120 119.914 0.087 0.000 2.295 218 V HA -0.262 3.855 4.120 -0.004 0.000 0.246 218 V C 2.434 178.546 176.094 0.030 0.000 1.049 218 V CA 2.029 64.413 62.300 0.140 0.000 1.024 218 V CB -0.644 31.315 31.823 0.227 0.000 0.648 218 V HN 0.571 nan 8.190 nan 0.000 0.447 219 I N 0.333 120.889 120.570 -0.022 0.000 2.127 219 I HA -0.277 3.891 4.170 -0.004 0.000 0.241 219 I C 2.703 178.795 176.117 -0.042 0.000 1.075 219 I CA 1.612 62.869 61.300 -0.072 0.000 1.334 219 I CB -0.649 37.299 38.000 -0.088 0.000 1.040 219 I HN 0.298 nan 8.210 nan 0.000 0.405 220 A N 0.938 123.737 122.820 -0.035 0.000 1.892 220 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 220 A C 2.439 179.994 177.584 -0.048 0.000 1.188 220 A CA 2.207 54.211 52.037 -0.054 0.000 0.631 220 A CB -1.597 17.350 19.000 -0.089 0.000 0.822 220 A HN 0.492 nan 8.150 nan 0.000 0.447 221 G N -0.505 108.286 108.800 -0.015 0.000 2.418 221 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.217 221 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.217 221 G C 1.572 176.644 174.900 0.285 0.000 1.158 221 G CA 1.086 46.274 45.100 0.146 0.000 0.771 221 G HN 0.442 nan 8.290 nan 0.000 0.545 222 L N -0.237 121.078 121.223 0.153 0.000 2.044 222 L HA 0.089 4.426 4.340 -0.004 0.000 0.205 222 L C 2.892 179.901 176.870 0.231 0.000 1.075 222 L CA 0.406 55.344 54.840 0.164 0.000 0.747 222 L CB -0.382 41.616 42.059 -0.103 0.000 0.903 222 L HN 0.160 nan 8.230 nan 0.000 0.435 223 L N -0.333 120.955 121.223 0.108 0.000 2.083 223 L HA -0.139 4.199 4.340 -0.004 0.000 0.209 223 L C 2.601 179.540 176.870 0.115 0.000 1.083 223 L CA 1.350 56.241 54.840 0.085 0.000 0.752 223 L CB -1.121 40.951 42.059 0.022 0.000 0.899 223 L HN 0.341 nan 8.230 nan 0.000 0.433 224 G N -0.483 108.411 108.800 0.157 0.000 2.470 224 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.220 224 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.220 224 G C 1.686 176.726 174.900 0.232 0.000 1.121 224 G CA 0.220 45.455 45.100 0.225 0.000 0.766 224 G HN 0.311 nan 8.290 nan 0.000 0.553 225 R N -0.499 120.130 120.500 0.214 0.000 2.334 225 R HA 0.247 4.584 4.340 -0.004 0.000 0.216 225 R C 1.613 177.871 176.300 -0.069 0.000 0.905 225 R CA 0.481 56.633 56.100 0.087 0.000 1.064 225 R CB 0.357 30.756 30.300 0.164 0.000 1.046 225 R HN 0.358 nan 8.270 nan 0.000 0.508 226 G N 0.183 108.967 108.800 -0.028 0.000 2.176 226 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.232 226 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.232 226 G C -0.289 174.527 174.900 -0.141 0.000 0.986 226 G CA -0.494 44.548 45.100 -0.097 0.000 0.643 226 G HN 0.247 nan 8.290 nan 0.000 0.522 227 Y N 1.581 121.871 120.300 -0.018 0.000 2.465 227 Y HA 0.408 4.956 4.550 -0.004 0.000 0.331 227 Y C -1.341 174.523 175.900 -0.060 0.000 1.102 227 Y CA -1.465 56.608 58.100 -0.045 0.000 1.358 227 Y CB 0.374 38.791 38.460 -0.073 0.000 1.213 227 Y HN 0.043 nan 8.280 nan 0.000 0.525 228 P HA -0.110 nan 4.420 nan 0.000 0.269 228 P C 0.729 178.001 177.300 -0.047 0.000 1.217 228 P CA -0.178 62.936 63.100 0.022 0.000 0.783 228 P CB 0.745 32.464 31.700 0.030 0.000 0.898 229 L N 3.032 124.172 121.223 -0.138 0.000 1.989 229 L HA -0.223 4.114 4.340 -0.004 0.000 0.211 229 L C 2.160 178.808 176.870 -0.369 0.000 1.071 229 L CA 2.596 57.245 54.840 -0.318 0.000 0.749 229 L CB -1.587 40.142 42.059 -0.550 0.000 0.890 229 L HN 0.444 nan 8.230 nan 0.000 0.431 230 A N 0.383 123.082 122.820 -0.203 0.000 1.865 230 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 230 A C 0.046 177.555 177.584 -0.125 0.000 1.191 230 A CA 2.036 54.015 52.037 -0.096 0.000 0.623 230 A CB -2.279 16.853 19.000 0.220 0.000 0.826 230 A HN 0.531 nan 8.150 nan 0.000 0.444 231 P HA -0.085 nan 4.420 nan 0.000 0.220 231 P C 1.305 178.461 177.300 -0.241 0.000 1.148 231 P CA 1.579 64.609 63.100 -0.117 0.000 0.803 231 P CB -0.376 31.302 31.700 -0.036 0.000 0.782 232 T N 0.767 115.175 114.554 -0.243 0.000 2.708 232 T HA -0.076 4.272 4.350 -0.004 0.000 0.266 232 T C 1.912 176.395 174.700 -0.363 0.000 1.037 232 T CA 1.134 63.043 62.100 -0.319 0.000 1.146 232 T CB -0.745 67.984 68.868 -0.231 0.000 0.865 232 T HN 0.079 nan 8.240 nan 0.000 0.435 233 L N 0.574 121.569 121.223 -0.381 0.000 2.141 233 L HA -0.035 4.303 4.340 -0.004 0.000 0.209 233 L C 3.014 179.710 176.870 -0.291 0.000 1.094 233 L CA 0.971 55.578 54.840 -0.388 0.000 0.763 233 L CB -0.669 41.024 42.059 -0.609 0.000 0.908 233 L HN 0.243 nan 8.230 nan 0.000 0.437 234 A N 0.331 123.002 122.820 -0.249 0.000 1.858 234 A HA -0.256 4.061 4.320 -0.004 0.000 0.216 234 A C 2.439 179.869 177.584 -0.256 0.000 1.190 234 A CA 1.881 53.807 52.037 -0.186 0.000 0.617 234 A CB -0.567 18.354 19.000 -0.132 0.000 0.827 234 A HN 0.327 nan 8.150 nan 0.000 0.443 235 R N -0.543 119.725 120.500 -0.386 0.000 2.075 235 R HA -0.057 4.281 4.340 -0.004 0.000 0.232 235 R C 2.294 178.174 176.300 -0.701 0.000 1.126 235 R CA 1.356 57.085 56.100 -0.619 0.000 0.963 235 R CB -0.388 29.398 30.300 -0.856 0.000 0.858 235 R HN 0.444 nan 8.270 nan 0.000 0.435 236 A N 1.170 123.683 122.820 -0.513 0.000 1.902 236 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 236 A C 1.802 179.307 177.584 -0.132 0.000 1.181 236 A CA 1.554 53.409 52.037 -0.303 0.000 0.623 236 A CB -0.597 18.271 19.000 -0.219 0.000 0.818 236 A HN 0.428 nan 8.150 nan 0.000 0.443 237 N N -0.345 118.265 118.700 -0.151 0.000 2.142 237 N HA -0.166 4.572 4.740 -0.004 0.000 0.186 237 N C 1.962 177.457 175.510 -0.024 0.000 1.023 237 N CA 1.568 54.572 53.050 -0.076 0.000 0.852 237 N CB -0.300 38.128 38.487 -0.099 0.000 0.998 237 N HN 0.664 nan 8.380 nan 0.000 0.424 238 Q N -0.313 119.459 119.800 -0.048 0.000 2.061 238 Q HA -0.160 4.178 4.340 -0.004 0.000 0.204 238 Q C 1.872 177.986 176.000 0.189 0.000 0.984 238 Q CA 1.350 57.175 55.803 0.038 0.000 0.846 238 Q CB -0.160 28.581 28.738 0.006 0.000 0.902 238 Q HN 0.444 nan 8.270 nan 0.000 0.421 239 W N 0.364 121.630 121.300 -0.056 0.000 2.358 239 W HA -0.103 4.555 4.660 -0.004 0.000 0.303 239 W C 1.929 178.418 176.519 -0.050 0.000 1.208 239 W CA 0.321 57.635 57.345 -0.052 0.000 1.274 239 W CB -0.802 28.625 29.460 -0.055 0.000 1.138 239 W HN 0.172 nan 8.180 nan 0.000 0.515 240 L N 0.225 121.558 121.223 0.183 0.000 2.046 240 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 240 L C 1.386 178.278 176.870 0.036 0.000 1.077 240 L CA 1.526 56.416 54.840 0.083 0.000 0.747 240 L CB -1.570 40.519 42.059 0.051 0.000 0.896 240 L HN 0.029 nan 8.230 nan 0.000 0.432 244 V N 1.302 121.110 119.914 -0.176 0.000 2.343 244 V HA -0.150 3.968 4.120 -0.004 0.000 0.247 244 V C 3.015 178.914 176.094 -0.325 0.000 1.051 244 V CA 2.585 64.667 62.300 -0.363 0.000 1.036 244 V CB -1.027 30.587 31.823 -0.349 0.000 0.654 244 V HN 0.725 nan 8.190 nan 0.000 0.451 245 A N -0.404 122.312 122.820 -0.175 0.000 1.908 245 A HA -0.297 4.020 4.320 -0.004 0.000 0.218 245 A C 2.299 179.820 177.584 -0.105 0.000 1.181 245 A CA 2.126 54.093 52.037 -0.117 0.000 0.627 245 A CB -0.534 18.429 19.000 -0.062 0.000 0.818 245 A HN 0.630 nan 8.150 nan 0.000 0.445 246 E N -0.749 119.391 120.200 -0.100 0.000 2.077 246 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 246 E C 1.965 178.516 176.600 -0.080 0.000 0.989 246 E CA 1.587 57.941 56.400 -0.077 0.000 0.800 246 E CB -0.173 29.484 29.700 -0.072 0.000 0.746 246 E HN 0.580 nan 8.360 nan 0.000 0.452 247 T N 1.490 115.969 114.554 -0.124 0.000 2.635 247 T HA -0.192 4.155 4.350 -0.004 0.000 0.267 247 T C 1.908 176.571 174.700 -0.062 0.000 1.040 247 T CA 1.679 63.715 62.100 -0.108 0.000 1.156 247 T CB -0.279 68.464 68.868 -0.209 0.000 0.863 247 T HN 0.209 nan 8.240 nan 0.000 0.430 248 I N 1.483 121.989 120.570 -0.107 0.000 2.163 248 I HA -0.197 3.970 4.170 -0.004 0.000 0.243 248 I C 2.922 179.039 176.117 0.001 0.000 1.085 248 I CA 1.237 62.529 61.300 -0.013 0.000 1.347 248 I CB -0.532 37.456 38.000 -0.021 0.000 1.044 248 I HN 0.198 nan 8.210 nan 0.000 0.408 249 A N 0.006 122.813 122.820 -0.021 0.000 2.070 249 A HA -0.215 4.102 4.320 -0.004 0.000 0.220 249 A C 2.181 179.762 177.584 -0.004 0.000 1.159 249 A CA 1.259 53.290 52.037 -0.011 0.000 0.656 249 A CB -0.538 18.450 19.000 -0.020 0.000 0.800 249 A HN 0.516 nan 8.150 nan 0.000 0.453 250 Q N -0.411 119.387 119.800 -0.004 0.000 2.436 250 Q HA -0.069 4.269 4.340 -0.004 0.000 0.209 250 Q C -0.358 175.650 176.000 0.014 0.000 0.965 250 Q CA 0.186 55.991 55.803 0.004 0.000 0.910 250 Q CB -0.074 28.666 28.738 0.004 0.000 0.980 250 Q HN 0.645 nan 8.270 nan 0.000 0.491 251 N N 1.896 120.609 118.700 0.021 0.000 2.705 251 N HA -0.182 4.555 4.740 -0.004 0.000 0.255 251 N C -0.996 174.530 175.510 0.027 0.000 1.008 251 N CA 0.881 53.947 53.050 0.026 0.000 0.742 251 N CB -0.818 37.679 38.487 0.018 0.000 0.906 251 N HN 0.340 nan 8.380 nan 0.000 0.541 252 R N -0.091 120.431 120.500 0.037 0.000 2.590 252 R HA 0.084 4.421 4.340 -0.004 0.000 0.274 252 R C 1.914 178.231 176.300 0.027 0.000 1.061 252 R CA 0.731 56.851 56.100 0.034 0.000 1.081 252 R CB 0.361 30.691 30.300 0.049 0.000 0.984 252 R HN 0.373 nan 8.270 nan 0.000 0.448 253 T N -2.602 111.963 114.554 0.018 0.000 3.054 253 T HA -0.045 4.303 4.350 -0.004 0.000 0.259 253 T C 0.495 175.196 174.700 0.002 0.000 1.092 253 T CA 0.253 62.358 62.100 0.009 0.000 1.121 253 T CB 0.206 69.078 68.868 0.006 0.000 0.912 253 T HN 0.376 nan 8.240 nan 0.000 0.489 254 D N 2.586 122.991 120.400 0.008 0.000 2.427 254 D HA 0.178 4.816 4.640 -0.004 0.000 0.226 254 D C 0.079 176.382 176.300 0.005 0.000 1.076 254 D CA -0.589 53.408 54.000 -0.005 0.000 0.849 254 D CB 1.215 42.019 40.800 0.007 0.000 1.052 254 D HN 0.267 nan 8.370 nan 0.000 0.515 255 D N 2.777 123.167 120.400 -0.016 0.000 2.363 255 D HA -0.070 4.567 4.640 -0.004 0.000 0.226 255 D C 1.138 177.442 176.300 0.006 0.000 1.020 255 D CA 0.312 54.309 54.000 -0.004 0.000 0.892 255 D CB 0.065 40.847 40.800 -0.030 0.000 0.900 255 D HN 0.331 nan 8.370 nan 0.000 0.531 256 R N -0.766 119.732 120.500 -0.005 0.000 2.140 256 R HA 0.062 4.399 4.340 -0.004 0.000 0.213 256 R C 0.842 177.294 176.300 0.254 0.000 1.059 256 R CA 0.018 56.155 56.100 0.062 0.000 1.000 256 R CB -0.196 29.959 30.300 -0.242 0.000 0.910 256 R HN 0.100 nan 8.270 nan 0.000 0.455 257 Q N 1.270 121.179 119.800 0.182 0.000 2.315 257 Q HA 0.080 4.418 4.340 -0.004 0.000 0.289 257 Q C 0.104 176.200 176.000 0.160 0.000 1.044 257 Q CA 0.363 56.279 55.803 0.189 0.000 0.920 257 Q CB 0.833 29.643 28.738 0.120 0.000 1.214 257 Q HN 0.260 nan 8.270 nan 0.000 0.392 258 G N 1.806 110.695 108.800 0.148 0.000 2.684 258 G HA2 0.312 4.270 3.960 -0.004 0.000 0.255 258 G HA3 0.312 4.270 3.960 -0.004 0.000 0.255 258 G C -0.528 174.413 174.900 0.068 0.000 1.219 258 G CA -0.210 44.946 45.100 0.093 0.000 0.901 258 G HN 0.912 nan 8.290 nan 0.000 0.548 259 V N -1.095 118.845 119.914 0.044 0.000 2.814 259 V HA 0.436 4.554 4.120 -0.004 0.000 0.307 259 V C 1.029 177.118 176.094 -0.008 0.000 1.089 259 V CA -0.632 61.670 62.300 0.003 0.000 1.212 259 V CB -0.581 31.225 31.823 -0.029 0.000 0.912 259 V HN 1.253 nan 8.190 nan 0.000 0.497 260 A N 4.266 127.068 122.820 -0.030 0.000 2.483 260 A HA 0.509 4.826 4.320 -0.004 0.000 0.238 260 A C 0.769 178.326 177.584 -0.046 0.000 1.070 260 A CA -0.125 51.893 52.037 -0.033 0.000 0.770 260 A CB -0.009 18.965 19.000 -0.043 0.000 1.008 260 A HN 1.067 nan 8.150 nan 0.000 0.497 261 L N 2.273 123.470 121.223 -0.044 0.000 2.817 261 L HA 0.170 4.507 4.340 -0.004 0.000 0.248 261 L C 2.320 179.140 176.870 -0.084 0.000 1.133 261 L CA 0.588 55.391 54.840 -0.061 0.000 0.935 261 L CB -0.090 41.944 42.059 -0.042 0.000 1.266 261 L HN 0.912 nan 8.230 nan 0.000 0.535 262 G N 0.470 109.228 108.800 -0.071 0.000 2.433 262 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.216 262 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.216 262 G C 1.022 175.860 174.900 -0.103 0.000 1.186 262 G CA 0.940 45.995 45.100 -0.075 0.000 0.779 262 G HN 0.228 nan 8.290 nan 0.000 0.543 263 D N -0.024 120.312 120.400 -0.108 0.000 2.144 263 D HA -0.078 4.560 4.640 -0.004 0.000 0.199 263 D C 2.371 178.541 176.300 -0.218 0.000 0.984 263 D CA 0.460 54.381 54.000 -0.131 0.000 0.834 263 D CB -0.291 40.446 40.800 -0.105 0.000 0.955 263 D HN 0.243 nan 8.370 nan 0.000 0.465 264 L N 0.618 121.696 121.223 -0.242 0.000 2.017 264 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 264 L C 2.083 178.685 176.870 -0.446 0.000 1.073 264 L CA 1.454 56.051 54.840 -0.405 0.000 0.745 264 L CB -0.654 41.240 42.059 -0.274 0.000 0.894 264 L HN 0.011 nan 8.230 nan 0.000 0.432 265 L N -0.753 120.313 121.223 -0.262 0.000 2.042 265 L HA -0.260 4.077 4.340 -0.004 0.000 0.210 265 L C 2.705 179.455 176.870 -0.199 0.000 1.076 265 L CA 1.792 56.511 54.840 -0.202 0.000 0.749 265 L CB -0.677 41.313 42.059 -0.116 0.000 0.893 265 L HN 0.501 nan 8.230 nan 0.000 0.432 266 Q N 0.050 119.741 119.800 -0.182 0.000 2.096 266 Q HA -0.242 4.096 4.340 -0.004 0.000 0.204 266 Q C 2.302 178.198 176.000 -0.174 0.000 0.982 266 Q CA 1.921 57.637 55.803 -0.144 0.000 0.850 266 Q CB -0.076 28.594 28.738 -0.113 0.000 0.901 266 Q HN 0.520 nan 8.270 nan 0.000 0.422 267 A N 0.609 123.255 122.820 -0.289 0.000 1.902 267 A HA -0.178 4.139 4.320 -0.004 0.000 0.217 267 A C 1.985 179.381 177.584 -0.314 0.000 1.181 267 A CA 1.409 53.245 52.037 -0.334 0.000 0.623 267 A CB -0.688 17.921 19.000 -0.652 0.000 0.818 267 A HN 0.485 nan 8.150 nan 0.000 0.443 268 I N -0.905 119.375 120.570 -0.484 0.000 2.163 268 I HA -0.266 3.901 4.170 -0.004 0.000 0.243 268 I C 2.288 178.373 176.117 -0.052 0.000 1.085 268 I CA 1.081 62.239 61.300 -0.237 0.000 1.347 268 I CB -0.322 37.537 38.000 -0.236 0.000 1.044 268 I HN 0.230 nan 8.210 nan 0.000 0.408 269 L N 0.581 121.758 121.223 -0.076 0.000 2.083 269 L HA -0.175 4.162 4.340 -0.004 0.000 0.209 269 L C 2.620 179.488 176.870 -0.004 0.000 1.083 269 L CA 2.042 56.864 54.840 -0.030 0.000 0.752 269 L CB -0.992 41.044 42.059 -0.039 0.000 0.899 269 L HN 0.215 nan 8.230 nan 0.000 0.433 270 A N -1.049 121.766 122.820 -0.009 0.000 1.898 270 A HA -0.190 4.128 4.320 -0.004 0.000 0.216 270 A C 2.244 179.865 177.584 0.060 0.000 1.181 270 A CA 1.632 53.681 52.037 0.020 0.000 0.620 270 A CB -0.780 18.229 19.000 0.015 0.000 0.819 270 A HN 0.333 nan 8.150 nan 0.000 0.442 271 L N 0.485 121.769 121.223 0.101 0.000 2.046 271 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 271 L C 1.823 178.766 176.870 0.123 0.000 1.077 271 L CA 2.191 57.122 54.840 0.152 0.000 0.747 271 L CB -0.731 41.484 42.059 0.260 0.000 0.896 271 L HN 0.332 nan 8.230 nan 0.000 0.432 272 N N 0.034 118.790 118.700 0.093 0.000 2.149 272 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 272 N C 0.277 175.814 175.510 0.047 0.000 1.019 272 N CA 1.103 54.192 53.050 0.065 0.000 0.857 272 N CB -0.100 38.410 38.487 0.038 0.000 0.997 272 N HN 0.502 nan 8.380 nan 0.000 0.426 273 E N 0.000 120.224 120.200 0.041 0.000 2.725 273 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 273 E CA 0.000 56.419 56.400 0.031 0.000 0.976 273 E CB 0.000 29.720 29.700 0.033 0.000 0.812 273 E HN 0.000 nan 8.360 nan 0.000 0.440