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 1fw3_1_A DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LXXXXXXXTL YPYDTNYLIY TQTSDLNKEA IASYDWAENA DATA SEQUENCE RKDEVKFQLS LAFPLWRGIL GPNSVLGASY TQKSWWQLSN SEESSPFRET DATA SEQUENCE NYEPQLFLGF ATDYRFAGWT LRDVEMGYNH DXNGRSDPTS RSWNRLYTRL DATA SEQUENCE MAENGNWLVE VKPWYVVGNT DDNPDITKYM GYYQLKIGYH LGDAVLSAKG DATA SEQUENCE QYNWNTGYGG AELGLSYPIT KHVRLYTQVY SGYGESLIDY NFNQTRVGVG DATA SEQUENCE VMLNDLF 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.627 177.584 0.072 0.000 1.274 13 A CA 0.000 52.073 52.037 0.059 0.000 0.836 13 A CB 0.000 19.026 19.000 0.044 0.000 0.831 14 V N 2.707 122.661 119.914 0.067 0.000 3.677 14 V HA -0.185 3.925 4.120 -0.016 0.000 0.479 14 V C 0.214 176.374 176.094 0.109 0.000 0.682 14 V CA 1.090 63.441 62.300 0.086 0.000 1.977 14 V CB -1.548 30.332 31.823 0.094 0.000 2.402 14 V HN 0.775 nan 8.190 nan 0.000 0.501 15 R N 3.629 124.204 120.500 0.127 0.000 2.570 15 R HA 0.401 4.732 4.340 -0.016 0.000 0.277 15 R C 1.531 177.987 176.300 0.260 0.000 1.039 15 R CA 0.597 56.808 56.100 0.184 0.000 1.065 15 R CB 0.256 30.670 30.300 0.190 0.000 0.964 15 R HN 1.626 nan 8.270 nan 0.000 0.428 16 G N 1.333 110.275 108.800 0.237 0.000 2.234 16 G HA2 -0.336 3.614 3.960 -0.016 0.000 0.260 16 G HA3 -0.336 3.614 3.960 -0.016 0.000 0.260 16 G C 0.282 175.233 174.900 0.084 0.000 0.987 16 G CA 0.409 45.616 45.100 0.177 0.000 0.625 16 G HN 0.584 nan 8.290 nan 0.000 0.532 17 S N 0.537 116.296 115.700 0.098 0.000 2.414 17 S HA 0.521 4.982 4.470 -0.016 0.000 0.290 17 S C 1.906 176.540 174.600 0.057 0.000 1.160 17 S CA -0.121 58.123 58.200 0.073 0.000 1.069 17 S CB 0.033 63.288 63.200 0.093 0.000 1.012 17 S HN 0.306 nan 8.310 nan 0.000 0.510 18 I N 5.284 125.857 120.570 0.003 0.000 2.163 18 I HA -0.159 4.001 4.170 -0.016 0.000 0.240 18 I C 1.837 177.987 176.117 0.056 0.000 1.081 18 I CA 0.846 62.139 61.300 -0.013 0.000 1.353 18 I CB -0.177 37.709 38.000 -0.190 0.000 1.054 18 I HN 0.623 nan 8.210 nan 0.000 0.407 19 I N 1.216 121.821 120.570 0.058 0.000 2.226 19 I HA -0.261 3.899 4.170 -0.016 0.000 0.245 19 I C 2.862 179.029 176.117 0.082 0.000 1.100 19 I CA 1.718 63.073 61.300 0.091 0.000 1.374 19 I CB -1.700 36.358 38.000 0.097 0.000 1.057 19 I HN 0.192 nan 8.210 nan 0.000 0.413 20 A N 1.166 124.039 122.820 0.088 0.000 1.858 20 A HA -0.286 4.024 4.320 -0.016 0.000 0.216 20 A C 2.202 179.846 177.584 0.100 0.000 1.190 20 A CA 2.282 54.374 52.037 0.092 0.000 0.617 20 A CB -1.151 17.906 19.000 0.096 0.000 0.827 20 A HN 0.485 nan 8.150 nan 0.000 0.443 21 N N -0.637 118.133 118.700 0.118 0.000 2.094 21 N HA -0.192 4.538 4.740 -0.016 0.000 0.191 21 N C 1.711 177.337 175.510 0.193 0.000 1.023 21 N CA 2.116 55.267 53.050 0.169 0.000 0.857 21 N CB -0.332 38.266 38.487 0.185 0.000 1.013 21 N HN 0.489 nan 8.380 nan 0.000 0.426 22 M N -0.361 119.283 119.600 0.074 0.000 2.539 22 M HA -0.013 4.457 4.480 -0.016 0.000 0.261 22 M C -0.173 176.026 176.300 -0.168 0.000 1.069 22 M CA 0.678 55.864 55.300 -0.190 0.000 1.081 22 M CB 0.107 32.652 32.600 -0.092 0.000 1.412 22 M HN 0.150 nan 8.290 nan 0.000 0.482 32 L N 1.910 123.054 121.223 -0.131 0.000 2.334 32 L HA 0.644 4.975 4.340 -0.016 0.000 0.272 32 L C -0.805 175.969 176.870 -0.161 0.000 1.020 32 L CA -1.325 53.486 54.840 -0.048 0.000 0.812 32 L CB 1.257 43.362 42.059 0.078 0.000 1.264 32 L HN 0.684 nan 8.230 nan 0.000 0.439 33 Y N 2.058 122.413 120.300 0.091 0.000 2.326 33 Y HA 0.309 4.849 4.550 -0.017 0.000 0.337 33 Y C -1.936 173.991 175.900 0.044 0.000 1.023 33 Y CA -2.046 56.097 58.100 0.071 0.000 1.143 33 Y CB 0.853 39.366 38.460 0.088 0.000 1.183 33 Y HN 0.317 nan 8.280 nan 0.000 0.485 34 P HA 0.057 nan 4.420 nan 0.000 0.276 34 P C -0.665 176.745 177.300 0.183 0.000 1.252 34 P CA 0.067 63.250 63.100 0.138 0.000 0.802 34 P CB 1.921 33.679 31.700 0.097 0.000 1.035 35 Y N 0.384 120.693 120.300 0.015 0.000 2.972 35 Y HA 0.238 4.779 4.550 -0.016 0.000 0.211 35 Y C 1.017 176.920 175.900 0.005 0.000 0.969 35 Y CA 0.681 58.784 58.100 0.005 0.000 1.574 35 Y CB -0.215 38.228 38.460 -0.029 0.000 1.364 35 Y HN 0.234 nan 8.280 nan 0.000 0.467 36 D N -0.140 120.342 120.400 0.137 0.000 2.507 36 D HA 0.178 4.808 4.640 -0.016 0.000 0.280 36 D C -0.434 175.895 176.300 0.049 0.000 1.219 36 D CA 0.447 54.471 54.000 0.042 0.000 1.085 36 D CB 0.980 41.859 40.800 0.132 0.000 1.134 36 D HN 0.312 nan 8.370 nan 0.000 0.583 37 T N -0.869 113.722 114.554 0.061 0.000 2.868 37 T HA 0.376 4.716 4.350 -0.016 0.000 0.292 37 T C 0.040 174.762 174.700 0.037 0.000 1.028 37 T CA -0.704 61.438 62.100 0.071 0.000 1.059 37 T CB 0.454 69.391 68.868 0.115 0.000 0.991 37 T HN 0.267 nan 8.240 nan 0.000 0.531 38 N N 1.581 120.300 118.700 0.033 0.000 2.284 38 N HA 0.536 5.266 4.740 -0.016 0.000 0.300 38 N C -1.508 174.029 175.510 0.044 0.000 1.047 38 N CA -0.455 52.576 53.050 -0.031 0.000 0.821 38 N CB 2.267 40.754 38.487 -0.000 0.000 1.337 38 N HN 0.907 nan 8.380 nan 0.000 0.482 39 Y N -0.478 119.806 120.300 -0.027 0.000 2.702 39 Y HA 0.625 5.166 4.550 -0.015 0.000 0.336 39 Y C -2.251 173.697 175.900 0.080 0.000 1.203 39 Y CA -1.306 56.775 58.100 -0.030 0.000 1.072 39 Y CB 0.805 39.150 38.460 -0.192 0.000 1.327 39 Y HN 0.326 nan 8.280 nan 0.000 0.456 40 L N 4.460 125.917 121.223 0.390 0.000 2.438 40 L HA 0.864 5.194 4.340 -0.016 0.000 0.270 40 L C -1.397 175.697 176.870 0.374 0.000 0.972 40 L CA -0.857 54.185 54.840 0.336 0.000 0.831 40 L CB 1.696 43.861 42.059 0.176 0.000 1.273 40 L HN 0.824 nan 8.230 nan 0.000 0.405 41 I N 1.001 121.795 120.570 0.374 0.000 2.994 41 I HA 0.496 4.656 4.170 -0.016 0.000 0.306 41 I C -1.819 174.448 176.117 0.250 0.000 1.195 41 I CA -0.986 60.492 61.300 0.298 0.000 1.001 41 I CB 2.184 40.346 38.000 0.271 0.000 1.244 41 I HN 0.653 nan 8.210 nan 0.000 0.437 42 Y N 3.213 123.573 120.300 0.099 0.000 2.353 42 Y HA 0.581 5.121 4.550 -0.017 0.000 0.340 42 Y C 0.258 176.189 175.900 0.051 0.000 0.972 42 Y CA -0.051 58.084 58.100 0.057 0.000 1.157 42 Y CB 1.199 39.674 38.460 0.026 0.000 1.157 42 Y HN 0.804 nan 8.280 nan 0.000 0.495 43 T N 3.321 117.719 114.554 -0.259 0.000 2.942 43 T HA 0.482 4.822 4.350 -0.016 0.000 0.289 43 T C -1.025 173.589 174.700 -0.143 0.000 1.044 43 T CA -0.897 61.144 62.100 -0.100 0.000 1.023 43 T CB 1.963 70.830 68.868 -0.001 0.000 1.123 43 T HN 0.571 nan 8.240 nan 0.000 0.512 44 Q N 1.381 121.166 119.800 -0.024 0.000 2.275 44 Q HA 0.325 4.655 4.340 -0.016 0.000 0.266 44 Q C -1.046 174.966 176.000 0.019 0.000 1.002 44 Q CA -0.411 55.387 55.803 -0.007 0.000 0.761 44 Q CB 2.243 30.996 28.738 0.025 0.000 1.255 44 Q HN 0.956 nan 8.270 nan 0.000 0.446 45 T N 0.454 115.018 114.554 0.018 0.000 2.922 45 T HA 0.198 4.538 4.350 -0.016 0.000 0.285 45 T C 1.462 176.179 174.700 0.029 0.000 1.005 45 T CA 0.425 62.544 62.100 0.031 0.000 1.061 45 T CB 0.857 69.737 68.868 0.020 0.000 1.007 45 T HN 0.665 nan 8.240 nan 0.000 0.502 46 S N 2.559 118.278 115.700 0.033 0.000 2.402 46 S HA 0.011 4.471 4.470 -0.016 0.000 0.229 46 S C 0.417 175.034 174.600 0.029 0.000 1.021 46 S CA 0.790 59.002 58.200 0.020 0.000 0.974 46 S CB -0.193 63.007 63.200 0.000 0.000 0.800 46 S HN 0.816 nan 8.310 nan 0.000 0.484 47 D N -1.132 119.309 120.400 0.068 0.000 2.717 47 D HA 0.536 5.166 4.640 -0.016 0.000 0.223 47 D C -1.948 174.440 176.300 0.147 0.000 1.240 47 D CA -0.531 53.539 54.000 0.116 0.000 0.801 47 D CB 1.671 42.558 40.800 0.145 0.000 1.556 47 D HN 0.181 nan 8.370 nan 0.000 0.462 48 L N 3.057 124.299 121.223 0.033 0.000 2.287 48 L HA 0.486 4.817 4.340 -0.016 0.000 0.287 48 L C -0.199 176.462 176.870 -0.348 0.000 1.022 48 L CA -0.598 54.155 54.840 -0.146 0.000 0.814 48 L CB 1.050 43.053 42.059 -0.095 0.000 1.217 48 L HN 0.371 nan 8.230 nan 0.000 0.420 49 N N 3.902 122.081 118.700 -0.869 0.000 2.814 49 N HA -0.036 4.694 4.740 -0.016 0.000 0.304 49 N C 0.776 175.950 175.510 -0.560 0.000 1.211 49 N CA 0.463 52.834 53.050 -1.132 0.000 1.158 49 N CB 0.082 37.531 38.487 -1.731 0.000 1.458 49 N HN 0.592 nan 8.380 nan 0.000 0.519 50 K N 0.383 120.571 120.400 -0.353 0.000 2.147 50 K HA -0.189 4.121 4.320 -0.016 0.000 0.205 50 K C 1.254 177.673 176.600 -0.302 0.000 1.049 50 K CA 0.963 57.071 56.287 -0.299 0.000 0.936 50 K CB 0.155 32.533 32.500 -0.203 0.000 0.722 50 K HN 0.339 nan 8.250 nan 0.000 0.446 51 E N 1.191 121.240 120.200 -0.252 0.000 2.049 51 E HA -0.184 4.156 4.350 -0.016 0.000 0.198 51 E C 1.841 178.289 176.600 -0.253 0.000 1.007 51 E CA 1.750 58.025 56.400 -0.207 0.000 0.809 51 E CB -0.230 29.387 29.700 -0.138 0.000 0.749 51 E HN 0.315 nan 8.360 nan 0.000 0.450 52 A N 0.394 123.036 122.820 -0.296 0.000 2.067 52 A HA -0.075 4.236 4.320 -0.016 0.000 0.219 52 A C 1.953 179.299 177.584 -0.397 0.000 1.158 52 A CA 1.383 53.244 52.037 -0.294 0.000 0.661 52 A CB -0.729 18.100 19.000 -0.285 0.000 0.801 52 A HN 0.469 nan 8.150 nan 0.000 0.452 53 I N -4.932 115.328 120.570 -0.516 0.000 3.816 53 I HA 0.564 4.724 4.170 -0.016 0.000 0.334 53 I C 1.363 177.003 176.117 -0.794 0.000 1.551 53 I CA 0.326 61.100 61.300 -0.877 0.000 1.153 53 I CB 0.226 37.716 38.000 -0.850 0.000 1.197 53 I HN 0.038 nan 8.210 nan 0.000 0.439 54 A N 1.730 124.257 122.820 -0.489 0.000 2.067 54 A HA -0.145 4.165 4.320 -0.016 0.000 0.219 54 A C 2.468 179.884 177.584 -0.280 0.000 1.158 54 A CA 1.817 53.650 52.037 -0.340 0.000 0.661 54 A CB -0.605 18.257 19.000 -0.229 0.000 0.801 54 A HN 0.696 nan 8.150 nan 0.000 0.452 55 S N -1.320 114.199 115.700 -0.300 0.000 2.515 55 S HA 0.007 4.467 4.470 -0.016 0.000 0.231 55 S C 0.317 174.929 174.600 0.019 0.000 0.987 55 S CA -0.033 58.089 58.200 -0.130 0.000 0.936 55 S CB -0.510 62.639 63.200 -0.084 0.000 0.766 55 S HN 0.382 nan 8.310 nan 0.000 0.528 56 Y N 3.855 124.040 120.300 -0.192 0.000 2.359 56 Y HA 0.225 4.766 4.550 -0.015 0.000 0.330 56 Y C 1.570 177.335 175.900 -0.225 0.000 1.143 56 Y CA -1.815 56.156 58.100 -0.216 0.000 1.318 56 Y CB 0.208 38.364 38.460 -0.506 0.000 1.234 56 Y HN 0.269 nan 8.280 nan 0.000 0.522 57 D N 2.290 122.766 120.400 0.127 0.000 2.123 57 D HA -0.224 4.406 4.640 -0.016 0.000 0.196 57 D C 1.673 178.038 176.300 0.108 0.000 0.992 57 D CA 1.522 55.586 54.000 0.107 0.000 0.833 57 D CB -0.437 40.457 40.800 0.157 0.000 0.954 57 D HN 0.815 nan 8.370 nan 0.000 0.455 58 W N 1.439 122.803 121.300 0.107 0.000 2.800 58 W HA 0.433 5.084 4.660 -0.016 0.000 0.249 58 W C 1.826 178.397 176.519 0.086 0.000 1.294 58 W CA 0.284 57.681 57.345 0.087 0.000 1.402 58 W CB -0.591 28.921 29.460 0.087 0.000 1.126 58 W HN 0.007 nan 8.180 nan 0.000 0.652 59 A N 2.927 125.357 122.820 -0.650 0.000 1.927 59 A HA -0.345 3.965 4.320 -0.016 0.000 0.220 59 A C 2.083 179.481 177.584 -0.310 0.000 1.185 59 A CA 2.675 54.266 52.037 -0.744 0.000 0.639 59 A CB -1.041 17.575 19.000 -0.640 0.000 0.820 59 A HN 0.609 nan 8.150 nan 0.000 0.451 60 E N -0.146 119.961 120.200 -0.154 0.000 2.153 60 E HA -0.191 4.149 4.350 -0.016 0.000 0.194 60 E C 0.413 177.009 176.600 -0.007 0.000 0.988 60 E CA 1.379 57.735 56.400 -0.073 0.000 0.811 60 E CB -0.511 29.163 29.700 -0.043 0.000 0.746 60 E HN 0.712 nan 8.360 nan 0.000 0.466 61 N N 0.987 119.724 118.700 0.061 0.000 2.558 61 N HA 0.265 4.995 4.740 -0.016 0.000 0.281 61 N C -1.062 174.556 175.510 0.181 0.000 1.219 61 N CA 0.034 53.150 53.050 0.109 0.000 0.942 61 N CB 1.321 39.885 38.487 0.128 0.000 1.241 61 N HN 0.232 nan 8.380 nan 0.000 0.511 62 A N 1.111 124.022 122.820 0.152 0.000 2.320 62 A HA 0.387 4.698 4.320 -0.016 0.000 0.287 62 A C 0.405 178.065 177.584 0.126 0.000 1.181 62 A CA -0.624 51.554 52.037 0.234 0.000 0.831 62 A CB 0.490 19.574 19.000 0.141 0.000 1.102 62 A HN 0.270 nan 8.150 nan 0.000 0.513 63 R N 1.943 122.519 120.500 0.127 0.000 2.532 63 R HA 0.310 4.641 4.340 -0.016 0.000 0.272 63 R C -0.095 176.227 176.300 0.037 0.000 1.032 63 R CA -0.636 55.500 56.100 0.061 0.000 1.089 63 R CB 0.977 31.303 30.300 0.043 0.000 1.098 63 R HN 0.727 nan 8.270 nan 0.000 0.526 64 K N 0.719 121.129 120.400 0.017 0.000 2.459 64 K HA -0.025 4.285 4.320 -0.016 0.000 0.193 64 K C -0.009 176.578 176.600 -0.021 0.000 1.030 64 K CA 0.549 56.838 56.287 0.003 0.000 1.026 64 K CB 0.104 32.610 32.500 0.010 0.000 0.809 64 K HN 0.594 nan 8.250 nan 0.000 0.504 65 D N 1.549 121.924 120.400 -0.042 0.000 2.303 65 D HA 0.164 4.795 4.640 -0.016 0.000 0.236 65 D C -0.670 175.494 176.300 -0.227 0.000 1.068 65 D CA -0.334 53.586 54.000 -0.134 0.000 0.830 65 D CB 1.356 42.113 40.800 -0.073 0.000 1.109 65 D HN -0.001 nan 8.370 nan 0.000 0.496 66 E N 0.813 120.830 120.200 -0.306 0.000 2.393 66 E HA 0.404 4.744 4.350 -0.016 0.000 0.273 66 E C -0.798 175.566 176.600 -0.394 0.000 0.918 66 E CA -1.286 54.953 56.400 -0.268 0.000 0.773 66 E CB 2.663 32.346 29.700 -0.029 0.000 1.275 66 E HN 0.180 nan 8.360 nan 0.000 0.451 67 V N 1.970 121.719 119.914 -0.275 0.000 2.498 67 V HA 0.203 4.314 4.120 -0.016 0.000 0.279 67 V C -0.040 176.051 176.094 -0.005 0.000 1.048 67 V CA -0.095 62.157 62.300 -0.081 0.000 0.967 67 V CB 1.028 32.938 31.823 0.146 0.000 0.988 67 V HN 0.516 nan 8.190 nan 0.000 0.473 68 K N 5.566 125.957 120.400 -0.015 0.000 2.292 68 K HA 0.699 5.010 4.320 -0.016 0.000 0.257 68 K C -1.335 175.257 176.600 -0.014 0.000 0.940 68 K CA -0.526 55.613 56.287 -0.247 0.000 0.811 68 K CB 1.580 33.912 32.500 -0.279 0.000 1.120 68 K HN 0.569 nan 8.250 nan 0.000 0.428 69 F N 0.353 120.107 119.950 -0.327 0.000 2.645 69 F HA 0.457 4.974 4.527 -0.017 0.000 0.310 69 F C -1.607 173.861 175.800 -0.553 0.000 1.102 69 F CA -0.895 56.907 58.000 -0.330 0.000 0.952 69 F CB 1.632 40.541 39.000 -0.152 0.000 1.326 69 F HN 0.501 nan 8.300 nan 0.000 0.456 70 Q N 2.796 122.312 119.800 -0.474 0.000 2.289 70 Q HA 0.684 5.014 4.340 -0.016 0.000 0.270 70 Q C -2.306 173.547 176.000 -0.245 0.000 1.038 70 Q CA -0.755 54.737 55.803 -0.517 0.000 0.812 70 Q CB 2.461 30.693 28.738 -0.844 0.000 1.300 70 Q HN 0.935 nan 8.270 nan 0.000 0.427 71 L N 1.772 122.926 121.223 -0.115 0.000 2.334 71 L HA 0.716 5.046 4.340 -0.016 0.000 0.276 71 L C -0.405 176.417 176.870 -0.080 0.000 1.014 71 L CA -0.843 53.974 54.840 -0.039 0.000 0.815 71 L CB 2.190 44.291 42.059 0.070 0.000 1.268 71 L HN 0.533 nan 8.230 nan 0.000 0.428 72 S N 3.229 118.918 115.700 -0.017 0.000 2.737 72 S HA 0.621 5.081 4.470 -0.016 0.000 0.269 72 S C -0.899 173.732 174.600 0.051 0.000 1.150 72 S CA -0.501 57.706 58.200 0.012 0.000 1.077 72 S CB 0.501 63.741 63.200 0.067 0.000 1.075 72 S HN 0.450 nan 8.310 nan 0.000 0.476 73 L N 3.280 124.495 121.223 -0.013 0.000 2.331 73 L HA 0.902 5.232 4.340 -0.016 0.000 0.275 73 L C 0.154 176.763 176.870 -0.435 0.000 1.022 73 L CA -0.921 53.819 54.840 -0.166 0.000 0.812 73 L CB 1.799 43.756 42.059 -0.170 0.000 1.257 73 L HN 0.667 nan 8.230 nan 0.000 0.435 74 A N 2.354 124.977 122.820 -0.329 0.000 2.355 74 A HA 0.852 5.162 4.320 -0.016 0.000 0.317 74 A C -1.253 176.153 177.584 -0.296 0.000 1.094 74 A CA -0.351 51.560 52.037 -0.210 0.000 0.764 74 A CB 0.798 19.953 19.000 0.258 0.000 1.230 74 A HN 0.542 nan 8.150 nan 0.000 0.448 75 F N 3.065 123.107 119.950 0.154 0.000 2.496 75 F HA 0.413 4.932 4.527 -0.014 0.000 0.341 75 F C -2.279 173.499 175.800 -0.036 0.000 1.134 75 F CA -2.143 55.903 58.000 0.077 0.000 0.968 75 F CB 2.287 41.322 39.000 0.059 0.000 1.205 75 F HN 0.323 nan 8.300 nan 0.000 0.436 76 P HA 0.174 nan 4.420 nan 0.000 0.276 76 P C 0.024 177.347 177.300 0.039 0.000 1.235 76 P CA -0.031 63.051 63.100 -0.029 0.000 0.772 76 P CB 1.853 33.473 31.700 -0.133 0.000 0.871 77 L N 1.213 122.455 121.223 0.032 0.000 2.467 77 L HA 0.329 4.660 4.340 -0.016 0.000 0.213 77 L C 0.534 177.500 176.870 0.160 0.000 1.053 77 L CA 0.561 55.443 54.840 0.069 0.000 0.847 77 L CB 0.130 42.220 42.059 0.051 0.000 1.075 77 L HN 0.437 nan 8.230 nan 0.000 0.479 78 W N 2.096 123.355 121.300 -0.070 0.000 2.527 78 W HA 0.358 5.009 4.660 -0.015 0.000 0.293 78 W C -0.730 175.754 176.519 -0.058 0.000 1.036 78 W CA -1.401 55.912 57.345 -0.053 0.000 1.233 78 W CB 0.626 30.055 29.460 -0.050 0.000 1.116 78 W HN -0.133 nan 8.180 nan 0.000 0.335 79 R N 1.832 122.512 120.500 0.300 0.000 2.438 79 R HA 0.460 4.790 4.340 -0.016 0.000 0.287 79 R C 1.228 177.646 176.300 0.198 0.000 1.077 79 R CA 0.960 57.153 56.100 0.155 0.000 1.034 79 R CB 0.745 31.108 30.300 0.106 0.000 0.993 79 R HN 0.748 nan 8.270 nan 0.000 0.459 80 G N 2.409 111.244 108.800 0.059 0.000 2.159 80 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.256 80 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.256 80 G C 0.686 175.561 174.900 -0.042 0.000 0.977 80 G CA 0.307 45.440 45.100 0.054 0.000 0.652 80 G HN 0.727 nan 8.290 nan 0.000 0.531 81 I N -0.296 120.080 120.570 -0.325 0.000 2.248 81 I HA -0.069 4.091 4.170 -0.016 0.000 0.248 81 I C 1.382 177.283 176.117 -0.361 0.000 1.107 81 I CA 1.751 62.604 61.300 -0.745 0.000 1.373 81 I CB 0.030 37.300 38.000 -1.215 0.000 1.055 81 I HN 0.303 nan 8.210 nan 0.000 0.418 82 L N 0.886 121.996 121.223 -0.189 0.000 3.255 82 L HA 0.486 4.817 4.340 -0.016 0.000 0.293 82 L C 0.064 176.973 176.870 0.065 0.000 1.302 82 L CA -0.052 54.771 54.840 -0.029 0.000 0.977 82 L CB 0.342 42.448 42.059 0.079 0.000 1.390 82 L HN 0.374 nan 8.230 nan 0.000 0.588 83 G N -0.109 108.713 108.800 0.037 0.000 2.440 83 G HA2 -0.099 3.851 3.960 -0.016 0.000 0.684 83 G HA3 -0.099 3.851 3.960 -0.016 0.000 0.684 83 G C -2.700 172.242 174.900 0.070 0.000 1.309 83 G CA -0.941 44.202 45.100 0.073 0.000 0.931 83 G HN -0.020 nan 8.290 nan 0.000 0.612 84 P HA -0.076 nan 4.420 nan 0.000 0.217 84 P C 1.161 178.508 177.300 0.078 0.000 1.148 84 P CA 1.593 64.737 63.100 0.074 0.000 0.834 84 P CB 0.086 31.830 31.700 0.072 0.000 0.783 85 N N -1.808 116.954 118.700 0.104 0.000 2.238 85 N HA 0.069 4.799 4.740 -0.016 0.000 0.222 85 N C -0.158 175.407 175.510 0.091 0.000 1.133 85 N CA 0.054 53.172 53.050 0.114 0.000 0.854 85 N CB 0.059 38.635 38.487 0.150 0.000 1.041 85 N HN 0.148 nan 8.380 nan 0.000 0.510 86 S N -1.228 114.471 115.700 -0.000 0.000 2.704 86 S HA 0.773 5.233 4.470 -0.016 0.000 0.305 86 S C -0.443 174.033 174.600 -0.207 0.000 1.107 86 S CA -0.768 57.277 58.200 -0.259 0.000 0.993 86 S CB 2.435 65.413 63.200 -0.369 0.000 1.110 86 S HN -0.121 nan 8.310 nan 0.000 0.534 87 V N 1.392 121.133 119.914 -0.287 0.000 2.882 87 V HA 0.428 4.538 4.120 -0.016 0.000 0.295 87 V C -1.526 174.447 176.094 -0.201 0.000 1.273 87 V CA -0.893 61.308 62.300 -0.164 0.000 0.949 87 V CB 1.807 33.593 31.823 -0.062 0.000 1.071 87 V HN 1.065 nan 8.190 nan 0.000 0.432 88 L N 6.474 127.588 121.223 -0.180 0.000 2.281 88 L HA 0.819 5.149 4.340 -0.016 0.000 0.285 88 L C 0.518 177.240 176.870 -0.247 0.000 1.074 88 L CA 0.801 55.525 54.840 -0.194 0.000 0.817 88 L CB 0.745 42.751 42.059 -0.089 0.000 1.168 88 L HN 0.954 nan 8.230 nan 0.000 0.434 89 G N 3.164 111.601 108.800 -0.605 0.000 2.949 89 G HA2 0.825 4.775 3.960 -0.016 0.000 0.285 89 G HA3 0.825 4.775 3.960 -0.016 0.000 0.285 89 G C -1.877 172.425 174.900 -0.997 0.000 1.395 89 G CA -0.165 44.459 45.100 -0.794 0.000 0.901 89 G HN 0.835 nan 8.290 nan 0.000 0.519 90 A N -0.658 121.858 122.820 -0.506 0.000 2.572 90 A HA 0.912 5.222 4.320 -0.016 0.000 0.295 90 A C -0.311 177.379 177.584 0.177 0.000 1.072 90 A CA 0.111 52.119 52.037 -0.048 0.000 0.691 90 A CB 1.587 20.703 19.000 0.193 0.000 1.291 90 A HN 2.049 nan 8.150 nan 0.000 0.404 91 S N -0.185 115.613 115.700 0.165 0.000 2.595 91 S HA 0.775 5.235 4.470 -0.016 0.000 0.281 91 S C -1.388 173.251 174.600 0.065 0.000 1.117 91 S CA -0.598 57.514 58.200 -0.147 0.000 0.873 91 S CB 1.615 64.369 63.200 -0.744 0.000 1.108 91 S HN 1.606 nan 8.310 nan 0.000 0.477 92 Y N 0.829 121.051 120.300 -0.131 0.000 2.322 92 Y HA 0.564 5.105 4.550 -0.014 0.000 0.324 92 Y C -1.085 174.814 175.900 -0.003 0.000 1.027 92 Y CA -0.262 57.860 58.100 0.038 0.000 1.179 92 Y CB 1.696 40.290 38.460 0.224 0.000 1.136 92 Y HN 0.856 nan 8.280 nan 0.000 0.449 93 T N 6.564 120.848 114.554 -0.451 0.000 2.797 93 T HA 0.356 4.696 4.350 -0.016 0.000 0.279 93 T C -1.193 173.125 174.700 -0.635 0.000 0.991 93 T CA -0.636 61.215 62.100 -0.414 0.000 0.979 93 T CB 1.284 70.043 68.868 -0.182 0.000 0.943 93 T HN 0.633 nan 8.240 nan 0.000 0.444 94 Q N 2.809 122.274 119.800 -0.558 0.000 2.292 94 Q HA 0.387 4.718 4.340 -0.016 0.000 0.270 94 Q C -1.361 174.386 176.000 -0.423 0.000 1.024 94 Q CA -0.738 54.773 55.803 -0.488 0.000 0.768 94 Q CB 1.206 29.702 28.738 -0.403 0.000 1.250 94 Q HN 0.510 nan 8.270 nan 0.000 0.447 95 K N 1.839 121.958 120.400 -0.468 0.000 2.182 95 K HA 0.586 4.897 4.320 -0.016 0.000 0.262 95 K C -1.082 175.013 176.600 -0.843 0.000 0.957 95 K CA -0.564 55.306 56.287 -0.695 0.000 0.842 95 K CB 2.070 34.210 32.500 -0.601 0.000 1.099 95 K HN 0.460 nan 8.250 nan 0.000 0.438 96 S N 1.540 116.482 115.700 -1.262 0.000 2.536 96 S HA 0.467 4.927 4.470 -0.016 0.000 0.287 96 S C -1.384 172.585 174.600 -1.052 0.000 1.101 96 S CA -0.871 56.727 58.200 -1.004 0.000 0.950 96 S CB 1.050 63.610 63.200 -1.066 0.000 1.056 96 S HN 0.442 nan 8.310 nan 0.000 0.481 97 W N 2.625 123.694 121.300 -0.385 0.000 2.411 97 W HA 0.344 4.994 4.660 -0.016 0.000 0.317 97 W C -1.258 175.071 176.519 -0.316 0.000 1.030 97 W CA -0.770 56.415 57.345 -0.266 0.000 1.239 97 W CB 1.385 30.749 29.460 -0.159 0.000 1.304 97 W HN 0.652 nan 8.180 nan 0.000 0.437 98 W N 5.013 126.062 121.300 -0.419 0.000 2.532 98 W HA 0.326 4.978 4.660 -0.014 0.000 0.321 98 W C -0.085 176.284 176.519 -0.250 0.000 1.037 98 W CA -1.270 55.723 57.345 -0.586 0.000 1.220 98 W CB 1.249 30.270 29.460 -0.733 0.000 1.361 98 W HN 0.254 nan 8.180 nan 0.000 0.468 99 Q N 6.487 126.264 119.800 -0.039 0.000 3.027 99 Q HA -0.008 4.322 4.340 -0.016 0.000 0.260 99 Q C 1.194 176.947 176.000 -0.413 0.000 1.379 99 Q CA -0.212 55.475 55.803 -0.194 0.000 1.038 99 Q CB 0.475 29.125 28.738 -0.146 0.000 1.578 99 Q HN 0.707 nan 8.270 nan 0.000 0.571 100 L N 1.768 122.498 121.223 -0.822 0.000 1.976 100 L HA -0.221 4.109 4.340 -0.016 0.000 0.209 100 L C 2.204 178.843 176.870 -0.384 0.000 1.071 100 L CA 2.618 56.868 54.840 -0.983 0.000 0.746 100 L CB -0.697 40.678 42.059 -1.140 0.000 0.890 100 L HN 0.471 nan 8.230 nan 0.000 0.432 101 S N -0.829 114.738 115.700 -0.222 0.000 2.500 101 S HA -0.132 4.328 4.470 -0.016 0.000 0.239 101 S C 1.338 175.901 174.600 -0.063 0.000 0.989 101 S CA 0.705 58.855 58.200 -0.084 0.000 0.951 101 S CB -1.059 62.148 63.200 0.010 0.000 0.759 101 S HN 0.568 nan 8.310 nan 0.000 0.523 102 N N 2.550 121.199 118.700 -0.083 0.000 3.178 102 N HA 0.159 4.889 4.740 -0.016 0.000 0.300 102 N C 1.032 176.523 175.510 -0.032 0.000 1.242 102 N CA 0.397 53.426 53.050 -0.035 0.000 1.192 102 N CB -0.017 38.454 38.487 -0.027 0.000 1.463 102 N HN 0.543 nan 8.380 nan 0.000 0.539 103 S N -0.112 115.578 115.700 -0.018 0.000 2.447 103 S HA -0.140 4.320 4.470 -0.016 0.000 0.233 103 S C 1.500 176.107 174.600 0.011 0.000 1.006 103 S CA 0.649 58.847 58.200 -0.003 0.000 0.957 103 S CB -0.124 63.076 63.200 -0.000 0.000 0.773 103 S HN 0.642 nan 8.310 nan 0.000 0.507 104 E N 1.084 121.296 120.200 0.020 0.000 2.150 104 E HA -0.138 4.203 4.350 -0.016 0.000 0.193 104 E C 1.050 177.679 176.600 0.047 0.000 0.985 104 E CA 1.018 57.439 56.400 0.036 0.000 0.814 104 E CB 0.046 29.774 29.700 0.046 0.000 0.752 104 E HN 0.506 nan 8.360 nan 0.000 0.466 105 E N -0.141 120.083 120.200 0.041 0.000 2.481 105 E HA 0.099 4.439 4.350 -0.016 0.000 0.198 105 E C -0.079 176.502 176.600 -0.032 0.000 1.027 105 E CA 0.032 56.457 56.400 0.042 0.000 0.900 105 E CB 1.057 30.810 29.700 0.088 0.000 0.993 105 E HN 0.062 nan 8.360 nan 0.000 0.482 106 S N 0.198 115.889 115.700 -0.016 0.000 3.672 106 S HA -0.148 4.312 4.470 -0.016 0.000 0.294 106 S C 0.052 174.657 174.600 0.009 0.000 1.200 106 S CA 0.569 58.767 58.200 -0.003 0.000 0.837 106 S CB -1.883 61.314 63.200 -0.004 0.000 0.972 106 S HN 0.272 nan 8.310 nan 0.000 0.583 107 S N 0.319 116.012 115.700 -0.012 0.000 3.336 107 S HA -0.165 4.295 4.470 -0.016 0.000 0.362 107 S C -1.167 173.549 174.600 0.193 0.000 0.941 107 S CA 1.092 59.316 58.200 0.040 0.000 1.297 107 S CB -1.073 62.195 63.200 0.115 0.000 0.915 107 S HN 0.712 nan 8.310 nan 0.000 0.527 108 P HA 0.343 nan 4.420 nan 0.000 0.274 108 P C -0.116 177.263 177.300 0.131 0.000 1.246 108 P CA -0.579 62.439 63.100 -0.135 0.000 0.795 108 P CB 0.458 31.708 31.700 -0.750 0.000 1.006 109 F N 1.051 120.962 119.950 -0.065 0.000 2.445 109 F HA 0.265 4.784 4.527 -0.014 0.000 0.359 109 F C 2.121 177.988 175.800 0.112 0.000 1.101 109 F CA -0.195 57.838 58.000 0.055 0.000 1.177 109 F CB 0.418 39.417 39.000 -0.001 0.000 1.110 109 F HN 0.360 nan 8.300 nan 0.000 0.522 110 R N 1.436 122.107 120.500 0.286 0.000 2.090 110 R HA -0.030 4.301 4.340 -0.016 0.000 0.228 110 R C -0.292 176.248 176.300 0.401 0.000 1.110 110 R CA 1.206 57.602 56.100 0.493 0.000 0.973 110 R CB 0.280 30.839 30.300 0.432 0.000 0.869 110 R HN 0.701 nan 8.270 nan 0.000 0.440 111 E N -0.946 119.453 120.200 0.332 0.000 2.478 111 E HA 0.209 4.549 4.350 -0.016 0.000 0.293 111 E C -1.945 174.853 176.600 0.331 0.000 1.011 111 E CA -0.460 56.118 56.400 0.297 0.000 0.834 111 E CB 1.890 31.679 29.700 0.149 0.000 1.226 111 E HN 0.029 nan 8.360 nan 0.000 0.419 112 T N 3.405 118.077 114.554 0.196 0.000 2.916 112 T HA 0.540 4.880 4.350 -0.016 0.000 0.298 112 T C -0.985 173.577 174.700 -0.230 0.000 1.031 112 T CA -0.854 61.199 62.100 -0.079 0.000 0.993 112 T CB 0.929 69.651 68.868 -0.244 0.000 1.045 112 T HN 0.452 nan 8.240 nan 0.000 0.454 113 N N 1.468 120.006 118.700 -0.271 0.000 2.392 113 N HA 0.454 5.184 4.740 -0.016 0.000 0.283 113 N C -1.566 173.746 175.510 -0.330 0.000 1.003 113 N CA -0.656 52.299 53.050 -0.159 0.000 0.892 113 N CB 1.461 39.979 38.487 0.053 0.000 1.193 113 N HN 0.493 nan 8.380 nan 0.000 0.487 114 Y N 0.846 121.200 120.300 0.091 0.000 2.342 114 Y HA 0.250 4.790 4.550 -0.016 0.000 0.338 114 Y C 0.133 176.102 175.900 0.115 0.000 0.965 114 Y CA -0.741 57.431 58.100 0.120 0.000 1.159 114 Y CB 1.057 39.678 38.460 0.268 0.000 1.157 114 Y HN 0.475 nan 8.280 nan 0.000 0.486 115 E N 6.379 126.635 120.200 0.094 0.000 2.795 115 E HA 0.304 4.644 4.350 -0.016 0.000 0.226 115 E C -2.973 173.682 176.600 0.092 0.000 1.088 115 E CA -2.249 54.194 56.400 0.072 0.000 0.812 115 E CB 1.119 30.796 29.700 -0.039 0.000 1.328 115 E HN 0.295 nan 8.360 nan 0.000 0.410 116 P HA 0.168 nan 4.420 nan 0.000 0.288 116 P C -1.002 176.415 177.300 0.195 0.000 1.267 116 P CA -0.383 62.886 63.100 0.281 0.000 0.815 116 P CB 1.486 33.370 31.700 0.305 0.000 0.989 117 Q N 1.116 121.033 119.800 0.194 0.000 2.397 117 Q HA 0.600 4.930 4.340 -0.016 0.000 0.275 117 Q C -1.278 174.918 176.000 0.326 0.000 1.090 117 Q CA -1.046 54.924 55.803 0.278 0.000 0.809 117 Q CB 2.571 31.470 28.738 0.269 0.000 1.362 117 Q HN 0.292 nan 8.270 nan 0.000 0.431 118 L N 3.563 125.005 121.223 0.364 0.000 2.325 118 L HA 0.679 5.009 4.340 -0.016 0.000 0.281 118 L C -1.576 175.506 176.870 0.355 0.000 1.004 118 L CA -0.323 54.661 54.840 0.241 0.000 0.823 118 L CB 0.824 43.008 42.059 0.208 0.000 1.236 118 L HN 0.638 nan 8.230 nan 0.000 0.415 119 F N 3.945 123.984 119.950 0.149 0.000 2.754 119 F HA 0.806 5.323 4.527 -0.016 0.000 0.320 119 F C -2.042 173.766 175.800 0.013 0.000 1.156 119 F CA -1.342 56.704 58.000 0.077 0.000 0.950 119 F CB 1.226 40.310 39.000 0.140 0.000 1.388 119 F HN 0.263 nan 8.300 nan 0.000 0.485 120 L N 1.603 123.011 121.223 0.309 0.000 2.446 120 L HA 0.823 5.153 4.340 -0.016 0.000 0.268 120 L C -0.443 176.460 176.870 0.055 0.000 0.975 120 L CA -0.360 54.515 54.840 0.058 0.000 0.848 120 L CB 1.361 43.411 42.059 -0.014 0.000 1.225 120 L HN 1.046 nan 8.230 nan 0.000 0.410 121 G N 2.975 111.749 108.800 -0.044 0.000 2.482 121 G HA2 0.672 4.622 3.960 -0.016 0.000 0.317 121 G HA3 0.672 4.622 3.960 -0.016 0.000 0.317 121 G C -1.623 173.012 174.900 -0.441 0.000 1.241 121 G CA -0.352 44.706 45.100 -0.071 0.000 0.967 121 G HN 0.251 nan 8.290 nan 0.000 0.482 122 F N 0.628 120.633 119.950 0.091 0.000 2.507 122 F HA 0.607 5.124 4.527 -0.015 0.000 0.325 122 F C 0.557 176.400 175.800 0.072 0.000 1.116 122 F CA -0.926 57.115 58.000 0.068 0.000 0.930 122 F CB 2.627 41.654 39.000 0.046 0.000 1.146 122 F HN 0.587 nan 8.300 nan 0.000 0.447 123 A N 2.463 125.416 122.820 0.222 0.000 2.391 123 A HA 0.571 4.881 4.320 -0.016 0.000 0.316 123 A C 0.243 177.935 177.584 0.180 0.000 1.381 123 A CA -0.266 51.873 52.037 0.170 0.000 0.998 123 A CB -0.502 18.574 19.000 0.126 0.000 1.147 123 A HN 0.793 nan 8.150 nan 0.000 0.545 124 T N -0.980 113.679 114.554 0.175 0.000 2.889 124 T HA 0.662 5.002 4.350 -0.016 0.000 0.278 124 T C -0.154 174.638 174.700 0.153 0.000 0.995 124 T CA 0.138 62.335 62.100 0.162 0.000 0.966 124 T CB 1.551 70.513 68.868 0.157 0.000 1.237 124 T HN 0.512 nan 8.240 nan 0.000 0.591 125 D N -1.958 118.540 120.400 0.163 0.000 2.704 125 D HA 0.044 4.674 4.640 -0.016 0.000 0.291 125 D C -0.625 175.770 176.300 0.158 0.000 1.610 125 D CA -0.546 53.540 54.000 0.143 0.000 0.807 125 D CB -1.277 39.585 40.800 0.102 0.000 1.233 125 D HN 0.565 nan 8.370 nan 0.000 0.445 126 Y N 2.728 123.082 120.300 0.091 0.000 2.697 126 Y HA 0.230 4.770 4.550 -0.016 0.000 0.349 126 Y C 0.162 176.149 175.900 0.145 0.000 1.120 126 Y CA -0.118 58.042 58.100 0.101 0.000 1.468 126 Y CB 0.276 38.791 38.460 0.092 0.000 1.182 126 Y HN -0.170 nan 8.280 nan 0.000 0.525 127 R N 6.629 126.955 120.500 -0.290 0.000 2.404 127 R HA 0.520 4.850 4.340 -0.016 0.000 0.291 127 R C -1.589 174.573 176.300 -0.230 0.000 1.025 127 R CA -0.596 55.416 56.100 -0.145 0.000 0.991 127 R CB 1.376 31.630 30.300 -0.077 0.000 1.053 127 R HN 0.793 nan 8.270 nan 0.000 0.479 128 F N 0.352 120.236 119.950 -0.111 0.000 2.683 128 F HA 0.290 4.807 4.527 -0.016 0.000 0.333 128 F C -0.598 175.279 175.800 0.129 0.000 1.160 128 F CA -0.331 57.648 58.000 -0.036 0.000 1.099 128 F CB 1.455 40.479 39.000 0.040 0.000 1.344 128 F HN 0.775 nan 8.300 nan 0.000 0.534 129 A N 3.701 126.887 122.820 0.609 0.000 2.745 129 A HA 0.082 4.392 4.320 -0.016 0.000 0.296 129 A C 1.632 179.432 177.584 0.359 0.000 1.500 129 A CA 1.604 53.928 52.037 0.480 0.000 0.766 129 A CB -2.144 17.199 19.000 0.572 0.000 1.030 129 A HN 2.689 nan 8.150 nan 0.000 0.489 130 G N -3.519 105.395 108.800 0.191 0.000 2.284 130 G HA2 -0.357 3.593 3.960 -0.016 0.000 0.247 130 G HA3 -0.357 3.593 3.960 -0.016 0.000 0.247 130 G C 0.208 175.058 174.900 -0.083 0.000 1.012 130 G CA 0.703 45.816 45.100 0.022 0.000 0.618 130 G HN 1.464 nan 8.290 nan 0.000 0.521 131 W N 1.092 122.451 121.300 0.098 0.000 2.215 131 W HA 0.617 5.267 4.660 -0.017 0.000 0.342 131 W C 0.391 176.969 176.519 0.098 0.000 1.237 131 W CA 0.626 58.029 57.345 0.096 0.000 1.283 131 W CB 0.987 30.493 29.460 0.078 0.000 1.131 131 W HN 0.065 nan 8.180 nan 0.000 0.606 132 T N 3.249 117.996 114.554 0.321 0.000 2.985 132 T HA 0.251 4.591 4.350 -0.016 0.000 0.315 132 T C -1.090 173.771 174.700 0.268 0.000 1.001 132 T CA -0.722 61.518 62.100 0.233 0.000 1.016 132 T CB 0.590 69.542 68.868 0.140 0.000 0.993 132 T HN 0.211 nan 8.240 nan 0.000 0.454 133 L N 4.186 125.582 121.223 0.287 0.000 2.418 133 L HA 0.369 4.699 4.340 -0.016 0.000 0.274 133 L C 1.086 178.078 176.870 0.202 0.000 1.135 133 L CA 0.478 55.467 54.840 0.248 0.000 0.870 133 L CB 0.243 42.466 42.059 0.273 0.000 1.154 133 L HN 0.450 nan 8.230 nan 0.000 0.462 134 R N 2.020 122.621 120.500 0.169 0.000 2.257 134 R HA 0.325 4.655 4.340 -0.016 0.000 0.195 134 R C -0.554 175.828 176.300 0.135 0.000 0.921 134 R CA 0.166 56.354 56.100 0.147 0.000 1.069 134 R CB 0.282 30.663 30.300 0.134 0.000 1.115 134 R HN 0.629 nan 8.270 nan 0.000 0.571 135 D N 0.719 121.192 120.400 0.122 0.000 2.505 135 D HA 0.322 4.953 4.640 -0.016 0.000 0.249 135 D C -0.865 175.510 176.300 0.124 0.000 1.082 135 D CA -0.389 53.680 54.000 0.115 0.000 0.839 135 D CB 3.262 44.102 40.800 0.067 0.000 1.317 135 D HN -0.304 nan 8.370 nan 0.000 0.497 136 V N 2.185 122.204 119.914 0.175 0.000 2.409 136 V HA 0.318 4.429 4.120 -0.016 0.000 0.290 136 V C -0.170 176.072 176.094 0.247 0.000 1.017 136 V CA -0.650 61.759 62.300 0.182 0.000 0.841 136 V CB 2.010 33.930 31.823 0.162 0.000 1.003 136 V HN 0.474 nan 8.190 nan 0.000 0.426 137 E N 5.313 125.605 120.200 0.153 0.000 2.256 137 E HA 0.745 5.085 4.350 -0.016 0.000 0.268 137 E C -1.539 175.079 176.600 0.029 0.000 0.877 137 E CA -0.793 55.676 56.400 0.115 0.000 0.757 137 E CB 2.042 31.754 29.700 0.020 0.000 1.183 137 E HN 0.664 nan 8.360 nan 0.000 0.418 138 M N 3.097 122.684 119.600 -0.021 0.000 2.327 138 M HA 0.622 5.092 4.480 -0.016 0.000 0.298 138 M C -0.221 175.875 176.300 -0.340 0.000 1.065 138 M CA -0.509 54.646 55.300 -0.242 0.000 0.916 138 M CB 2.381 34.918 32.600 -0.104 0.000 1.630 138 M HN 0.712 nan 8.290 nan 0.000 0.442 139 G N 1.237 109.545 108.800 -0.821 0.000 2.578 139 G HA2 0.578 4.528 3.960 -0.016 0.000 0.302 139 G HA3 0.578 4.528 3.960 -0.016 0.000 0.302 139 G C -2.351 172.154 174.900 -0.659 0.000 1.243 139 G CA -0.501 44.259 45.100 -0.566 0.000 0.843 139 G HN 0.513 nan 8.290 nan 0.000 0.486 140 Y N 0.481 120.860 120.300 0.133 0.000 2.409 140 Y HA 0.672 5.212 4.550 -0.016 0.000 0.339 140 Y C 0.289 176.397 175.900 0.346 0.000 1.033 140 Y CA -0.871 57.353 58.100 0.207 0.000 1.094 140 Y CB 2.229 40.767 38.460 0.131 0.000 1.210 140 Y HN 0.446 nan 8.280 nan 0.000 0.456 141 N N 1.720 120.640 118.700 0.367 0.000 2.371 141 N HA 0.171 4.901 4.740 -0.016 0.000 0.291 141 N C -2.171 173.375 175.510 0.061 0.000 1.053 141 N CA -0.575 52.570 53.050 0.158 0.000 0.870 141 N CB 1.342 39.787 38.487 -0.069 0.000 1.503 141 N HN 0.898 nan 8.380 nan 0.000 0.485 142 H N 1.386 120.456 119.070 -0.000 0.000 2.529 142 H HA 0.507 5.053 4.556 -0.016 0.000 0.348 142 H C -1.404 173.926 175.328 0.004 0.000 1.079 142 H CA -0.319 55.725 56.048 -0.006 0.000 1.198 142 H CB 1.418 31.210 29.762 0.051 0.000 1.521 142 H HN 0.554 nan 8.280 nan 0.000 0.514 146 G N 0.775 109.784 108.800 0.348 0.000 2.196 146 G HA2 -0.364 3.587 3.960 -0.016 0.000 0.268 146 G HA3 -0.364 3.587 3.960 -0.016 0.000 0.268 146 G C 0.027 175.009 174.900 0.137 0.000 0.975 146 G CA 0.919 46.111 45.100 0.154 0.000 0.648 146 G HN 0.504 nan 8.290 nan 0.000 0.538 147 R N 0.708 121.309 120.500 0.168 0.000 2.577 147 R HA 0.645 4.975 4.340 -0.016 0.000 0.269 147 R C 1.069 177.431 176.300 0.104 0.000 1.084 147 R CA 0.273 56.461 56.100 0.146 0.000 1.163 147 R CB 0.757 31.174 30.300 0.195 0.000 1.100 147 R HN 0.585 nan 8.270 nan 0.000 0.547 148 S N -0.485 115.274 115.700 0.099 0.000 2.719 148 S HA 0.325 4.785 4.470 -0.016 0.000 0.285 148 S C -0.320 174.325 174.600 0.075 0.000 1.137 148 S CA -0.935 57.309 58.200 0.073 0.000 1.012 148 S CB 0.832 64.068 63.200 0.060 0.000 1.134 148 S HN 0.384 nan 8.310 nan 0.000 0.544 149 D N 2.385 122.817 120.400 0.053 0.000 2.414 149 D HA 0.202 4.832 4.640 -0.016 0.000 0.242 149 D C -1.389 174.940 176.300 0.048 0.000 1.129 149 D CA -0.717 53.307 54.000 0.040 0.000 0.885 149 D CB 0.490 41.306 40.800 0.027 0.000 1.198 149 D HN 0.498 nan 8.370 nan 0.000 0.437 150 P HA 0.023 nan 4.420 nan 0.000 0.268 150 P C 0.672 177.969 177.300 -0.005 0.000 1.329 150 P CA 0.199 63.301 63.100 0.003 0.000 0.899 150 P CB 0.194 31.881 31.700 -0.022 0.000 1.378 151 T N -4.285 110.286 114.554 0.028 0.000 3.107 151 T HA 0.088 4.428 4.350 -0.016 0.000 0.249 151 T C 0.923 175.658 174.700 0.058 0.000 1.096 151 T CA -0.186 61.930 62.100 0.026 0.000 1.012 151 T CB -0.537 68.379 68.868 0.081 0.000 0.977 151 T HN 0.010 nan 8.240 nan 0.000 0.527 152 S N 1.553 117.286 115.700 0.055 0.000 2.537 152 S HA 0.423 4.883 4.470 -0.016 0.000 0.286 152 S C -0.223 174.384 174.600 0.012 0.000 1.299 152 S CA -0.516 57.715 58.200 0.052 0.000 1.067 152 S CB 0.061 63.289 63.200 0.047 0.000 0.864 152 S HN 0.372 nan 8.310 nan 0.000 0.494 153 R N 2.130 122.636 120.500 0.009 0.000 2.686 153 R HA 0.750 5.080 4.340 -0.016 0.000 0.283 153 R C -1.220 175.057 176.300 -0.038 0.000 0.978 153 R CA -0.454 55.606 56.100 -0.067 0.000 0.897 153 R CB 1.995 32.241 30.300 -0.090 0.000 1.192 153 R HN 0.579 nan 8.270 nan 0.000 0.457 154 S N 2.318 117.963 115.700 -0.091 0.000 2.578 154 S HA 0.744 5.205 4.470 -0.016 0.000 0.285 154 S C -2.234 172.384 174.600 0.030 0.000 1.126 154 S CA -0.730 57.451 58.200 -0.032 0.000 0.878 154 S CB 0.475 63.678 63.200 0.005 0.000 1.091 154 S HN 0.527 nan 8.310 nan 0.000 0.450 155 W N 3.742 124.866 121.300 -0.293 0.000 3.419 155 W HA 0.558 5.208 4.660 -0.017 0.000 0.298 155 W C -1.949 174.407 176.519 -0.272 0.000 1.260 155 W CA -0.860 56.336 57.345 -0.248 0.000 1.199 155 W CB -0.201 29.120 29.460 -0.233 0.000 1.349 155 W HN 0.578 nan 8.180 nan 0.000 0.557 156 N N 2.322 120.953 118.700 -0.114 0.000 2.404 156 N HA 0.706 5.437 4.740 -0.016 0.000 0.297 156 N C -1.005 174.330 175.510 -0.291 0.000 1.163 156 N CA -0.811 52.128 53.050 -0.185 0.000 0.864 156 N CB 2.582 41.085 38.487 0.026 0.000 1.247 156 N HN 0.371 nan 8.380 nan 0.000 0.510 157 R N 0.582 120.941 120.500 -0.235 0.000 2.566 157 R HA 0.423 4.753 4.340 -0.016 0.000 0.271 157 R C -1.024 175.325 176.300 0.082 0.000 1.071 157 R CA -0.638 55.344 56.100 -0.197 0.000 0.915 157 R CB 1.907 31.861 30.300 -0.577 0.000 1.228 157 R HN 0.371 nan 8.270 nan 0.000 0.449 158 L N 4.415 125.724 121.223 0.144 0.000 2.265 158 L HA 0.478 4.808 4.340 -0.016 0.000 0.288 158 L C -0.546 176.435 176.870 0.186 0.000 1.058 158 L CA -0.642 54.242 54.840 0.073 0.000 0.809 158 L CB 0.124 42.228 42.059 0.074 0.000 1.179 158 L HN 0.617 nan 8.230 nan 0.000 0.429 159 Y N 0.917 121.253 120.300 0.060 0.000 2.693 159 Y HA 0.819 5.359 4.550 -0.017 0.000 0.331 159 Y C -0.572 175.380 175.900 0.086 0.000 1.092 159 Y CA -1.266 56.928 58.100 0.156 0.000 1.131 159 Y CB 1.732 40.314 38.460 0.202 0.000 1.318 159 Y HN 0.249 nan 8.280 nan 0.000 0.510 160 T N 2.169 116.831 114.554 0.180 0.000 3.011 160 T HA 0.364 4.704 4.350 -0.016 0.000 0.303 160 T C -1.308 173.565 174.700 0.288 0.000 0.997 160 T CA -0.724 61.429 62.100 0.087 0.000 1.007 160 T CB 0.955 69.845 68.868 0.037 0.000 1.017 160 T HN 0.714 nan 8.240 nan 0.000 0.443 161 R N 3.943 124.627 120.500 0.306 0.000 2.265 161 R HA 0.642 4.973 4.340 -0.016 0.000 0.319 161 R C -1.186 175.187 176.300 0.122 0.000 1.006 161 R CA -0.572 55.666 56.100 0.229 0.000 0.880 161 R CB 0.469 30.897 30.300 0.213 0.000 1.077 161 R HN 0.540 nan 8.270 nan 0.000 0.454 162 L N 5.554 126.832 121.223 0.091 0.000 2.349 162 L HA 0.513 4.843 4.340 -0.016 0.000 0.278 162 L C -0.376 176.525 176.870 0.052 0.000 0.996 162 L CA -0.527 54.350 54.840 0.061 0.000 0.825 162 L CB 1.963 44.041 42.059 0.033 0.000 1.243 162 L HN 0.554 nan 8.230 nan 0.000 0.412 163 M N 3.479 123.116 119.600 0.061 0.000 2.326 163 M HA 0.800 5.270 4.480 -0.016 0.000 0.306 163 M C -1.587 174.782 176.300 0.115 0.000 1.054 163 M CA -0.301 55.039 55.300 0.068 0.000 0.922 163 M CB 2.164 34.791 32.600 0.045 0.000 1.632 163 M HN 0.701 nan 8.290 nan 0.000 0.436 164 A N 4.125 127.041 122.820 0.160 0.000 2.454 164 A HA 0.823 5.133 4.320 -0.016 0.000 0.302 164 A C -1.348 176.487 177.584 0.418 0.000 1.079 164 A CA -0.630 51.579 52.037 0.286 0.000 0.731 164 A CB 1.851 21.043 19.000 0.319 0.000 1.299 164 A HN 0.879 nan 8.150 nan 0.000 0.413 165 E N -0.148 120.288 120.200 0.394 0.000 2.299 165 E HA 0.528 4.868 4.350 -0.016 0.000 0.265 165 E C -1.256 175.349 176.600 0.008 0.000 0.911 165 E CA -0.707 55.861 56.400 0.281 0.000 0.789 165 E CB 2.359 32.175 29.700 0.193 0.000 1.246 165 E HN 0.641 nan 8.360 nan 0.000 0.427 166 N N 0.734 119.302 118.700 -0.220 0.000 2.793 166 N HA 0.253 4.984 4.740 -0.016 0.000 0.251 166 N C 0.012 175.453 175.510 -0.115 0.000 1.308 166 N CA 0.379 53.133 53.050 -0.493 0.000 0.781 166 N CB 0.742 38.309 38.487 -1.533 0.000 1.439 166 N HN 0.728 nan 8.380 nan 0.000 0.562 167 G N 2.871 111.649 108.800 -0.036 0.000 2.602 167 G HA2 -0.434 3.516 3.960 -0.016 0.000 0.310 167 G HA3 -0.434 3.516 3.960 -0.016 0.000 0.310 167 G C 0.498 175.429 174.900 0.050 0.000 1.183 167 G CA 0.832 45.944 45.100 0.020 0.000 0.979 167 G HN 0.648 nan 8.290 nan 0.000 0.545 168 N N 0.315 119.017 118.700 0.003 0.000 2.398 168 N HA 0.225 4.955 4.740 -0.016 0.000 0.188 168 N C 0.106 175.565 175.510 -0.086 0.000 1.122 168 N CA -0.027 52.914 53.050 -0.181 0.000 0.866 168 N CB 0.183 38.317 38.487 -0.589 0.000 0.970 168 N HN 0.468 nan 8.380 nan 0.000 0.462 169 W N 1.337 122.761 121.300 0.206 0.000 2.376 169 W HA 0.538 5.188 4.660 -0.016 0.000 0.322 169 W C -0.262 176.364 176.519 0.179 0.000 1.160 169 W CA -0.698 56.808 57.345 0.269 0.000 1.218 169 W CB 0.857 30.463 29.460 0.244 0.000 1.205 169 W HN -0.168 nan 8.180 nan 0.000 0.559 170 L N 3.542 124.965 121.223 0.334 0.000 2.436 170 L HA 0.788 5.118 4.340 -0.016 0.000 0.268 170 L C -1.562 175.441 176.870 0.223 0.000 0.974 170 L CA -0.744 54.144 54.840 0.080 0.000 0.826 170 L CB 1.554 43.223 42.059 -0.651 0.000 1.291 170 L HN 0.204 nan 8.230 nan 0.000 0.406 171 V N 4.120 124.182 119.914 0.247 0.000 2.638 171 V HA 0.540 4.650 4.120 -0.016 0.000 0.306 171 V C -0.829 175.296 176.094 0.051 0.000 1.052 171 V CA -0.512 61.860 62.300 0.120 0.000 0.885 171 V CB 1.995 33.807 31.823 -0.018 0.000 0.999 171 V HN 0.806 nan 8.190 nan 0.000 0.424 172 E N 2.862 123.085 120.200 0.038 0.000 2.272 172 E HA 0.759 5.099 4.350 -0.016 0.000 0.269 172 E C -2.011 174.623 176.600 0.057 0.000 0.877 172 E CA -0.481 55.941 56.400 0.037 0.000 0.755 172 E CB 2.555 32.270 29.700 0.026 0.000 1.192 172 E HN 0.441 nan 8.360 nan 0.000 0.422 173 V N 4.293 124.245 119.914 0.062 0.000 2.577 173 V HA 0.364 4.474 4.120 -0.016 0.000 0.303 173 V C -0.510 175.659 176.094 0.124 0.000 1.042 173 V CA -0.734 61.623 62.300 0.096 0.000 0.872 173 V CB 1.883 33.731 31.823 0.042 0.000 0.998 173 V HN 0.594 nan 8.190 nan 0.000 0.423 174 K N 6.442 126.946 120.400 0.173 0.000 2.753 174 K HA 0.403 4.713 4.320 -0.016 0.000 0.185 174 K C -2.757 173.976 176.600 0.222 0.000 1.071 174 K CA -1.588 54.840 56.287 0.235 0.000 0.999 174 K CB 1.707 34.371 32.500 0.273 0.000 1.244 174 K HN 0.426 nan 8.250 nan 0.000 0.594 175 P HA 0.161 nan 4.420 nan 0.000 0.274 175 P C -1.102 176.330 177.300 0.220 0.000 1.231 175 P CA -0.159 62.958 63.100 0.029 0.000 0.790 175 P CB 0.359 32.072 31.700 0.021 0.000 0.951 176 W N 1.445 122.898 121.300 0.255 0.000 3.042 176 W HA 0.645 5.296 4.660 -0.016 0.000 0.342 176 W C -2.362 174.333 176.519 0.294 0.000 1.240 176 W CA -1.399 56.081 57.345 0.226 0.000 1.166 176 W CB 0.495 30.033 29.460 0.130 0.000 1.469 176 W HN 0.348 nan 8.180 nan 0.000 0.579 177 Y N 1.826 122.395 120.300 0.448 0.000 2.338 177 Y HA 0.581 5.121 4.550 -0.016 0.000 0.333 177 Y C -0.695 175.384 175.900 0.298 0.000 0.968 177 Y CA -1.362 56.942 58.100 0.340 0.000 1.123 177 Y CB 1.627 40.195 38.460 0.181 0.000 1.165 177 Y HN 0.423 nan 8.280 nan 0.000 0.452 178 V N 7.782 127.623 119.914 -0.122 0.000 2.485 178 V HA 0.181 4.292 4.120 -0.016 0.000 0.287 178 V C -0.016 175.840 176.094 -0.398 0.000 1.022 178 V CA 0.160 62.362 62.300 -0.163 0.000 1.067 178 V CB 0.355 32.232 31.823 0.091 0.000 0.967 178 V HN 0.592 nan 8.190 nan 0.000 0.479 179 V N 3.293 123.107 119.914 -0.165 0.000 2.864 179 V HA 1.106 5.216 4.120 -0.016 0.000 0.314 179 V C 0.361 176.463 176.094 0.013 0.000 1.073 179 V CA 0.218 62.477 62.300 -0.069 0.000 0.956 179 V CB 1.114 32.986 31.823 0.081 0.000 1.023 179 V HN 1.588 nan 8.190 nan 0.000 0.435 180 G N 2.335 111.158 108.800 0.039 0.000 2.645 180 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.239 180 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.239 180 G C -0.168 174.762 174.900 0.049 0.000 1.331 180 G CA 0.260 45.393 45.100 0.054 0.000 0.890 180 G HN 1.391 nan 8.290 nan 0.000 0.572 181 N N 0.409 119.142 118.700 0.054 0.000 2.513 181 N HA 0.458 5.188 4.740 -0.016 0.000 0.274 181 N C 1.020 176.560 175.510 0.051 0.000 1.189 181 N CA 0.910 53.989 53.050 0.048 0.000 0.975 181 N CB 0.822 39.336 38.487 0.045 0.000 1.157 181 N HN 1.250 nan 8.380 nan 0.000 0.465 182 T N -1.736 112.840 114.554 0.037 0.000 3.641 182 T HA 0.155 4.495 4.350 -0.016 0.000 0.313 182 T C 0.141 174.834 174.700 -0.011 0.000 0.952 182 T CA -0.546 61.565 62.100 0.018 0.000 1.004 182 T CB 0.000 68.886 68.868 0.029 0.000 1.209 182 T HN 0.259 nan 8.240 nan 0.000 0.493 183 D N 2.509 122.911 120.400 0.003 0.000 2.190 183 D HA -0.123 4.507 4.640 -0.016 0.000 0.200 183 D C 1.453 177.746 176.300 -0.012 0.000 0.992 183 D CA 1.253 55.254 54.000 0.002 0.000 0.854 183 D CB 0.010 40.818 40.800 0.013 0.000 0.936 183 D HN 0.519 nan 8.370 nan 0.000 0.462 184 D N 0.399 120.780 120.400 -0.031 0.000 2.269 184 D HA -0.051 4.579 4.640 -0.016 0.000 0.208 184 D C 0.418 176.665 176.300 -0.089 0.000 0.963 184 D CA 0.659 54.632 54.000 -0.045 0.000 0.864 184 D CB -0.034 40.736 40.800 -0.050 0.000 0.936 184 D HN 0.475 nan 8.370 nan 0.000 0.505 185 N N -0.342 118.262 118.700 -0.160 0.000 2.751 185 N HA 0.131 4.861 4.740 -0.016 0.000 0.234 185 N C -2.696 172.707 175.510 -0.179 0.000 1.403 185 N CA -0.998 51.885 53.050 -0.278 0.000 0.747 185 N CB 1.766 39.728 38.487 -0.875 0.000 1.326 185 N HN -0.226 nan 8.380 nan 0.000 0.532 186 P HA -0.151 nan 4.420 nan 0.000 0.215 186 P C 0.661 177.972 177.300 0.019 0.000 1.153 186 P CA 1.558 64.660 63.100 0.004 0.000 0.853 186 P CB 0.122 31.842 31.700 0.034 0.000 0.788 187 D N -1.160 119.287 120.400 0.080 0.000 2.427 187 D HA 0.012 4.643 4.640 -0.016 0.000 0.224 187 D C 1.527 177.925 176.300 0.163 0.000 1.157 187 D CA -0.389 53.675 54.000 0.107 0.000 0.828 187 D CB -1.032 39.847 40.800 0.132 0.000 0.974 187 D HN 0.180 nan 8.370 nan 0.000 0.498 188 I N 0.449 121.022 120.570 0.004 0.000 2.264 188 I HA -0.274 3.886 4.170 -0.016 0.000 0.248 188 I C 2.030 178.050 176.117 -0.163 0.000 1.111 188 I CA 1.359 62.566 61.300 -0.156 0.000 1.382 188 I CB 0.008 37.489 38.000 -0.865 0.000 1.060 188 I HN 0.020 nan 8.210 nan 0.000 0.418 189 T N 0.200 114.662 114.554 -0.153 0.000 2.962 189 T HA -0.238 4.103 4.350 -0.016 0.000 0.270 189 T C 1.908 176.489 174.700 -0.198 0.000 1.088 189 T CA 1.721 63.754 62.100 -0.112 0.000 1.127 189 T CB -0.298 68.586 68.868 0.027 0.000 0.883 189 T HN 0.468 nan 8.240 nan 0.000 0.493 190 K N -0.972 119.330 120.400 -0.164 0.000 2.148 190 K HA -0.092 4.218 4.320 -0.016 0.000 0.204 190 K C 1.433 177.824 176.600 -0.349 0.000 1.050 190 K CA 1.425 57.542 56.287 -0.284 0.000 0.942 190 K CB -0.160 32.117 32.500 -0.371 0.000 0.724 190 K HN 0.513 nan 8.250 nan 0.000 0.446 191 Y N -0.697 119.556 120.300 -0.080 0.000 2.503 191 Y HA 0.125 4.665 4.550 -0.016 0.000 0.277 191 Y C 2.193 178.059 175.900 -0.057 0.000 1.102 191 Y CA 0.013 58.040 58.100 -0.121 0.000 1.261 191 Y CB 0.291 38.633 38.460 -0.197 0.000 1.096 191 Y HN -0.044 nan 8.280 nan 0.000 0.546 192 M N -0.728 118.913 119.600 0.068 0.000 2.299 192 M HA 0.284 4.754 4.480 -0.016 0.000 0.264 192 M C 1.232 177.582 176.300 0.083 0.000 1.095 192 M CA 1.349 56.729 55.300 0.133 0.000 1.165 192 M CB -0.720 31.978 32.600 0.164 0.000 1.349 192 M HN 0.353 nan 8.290 nan 0.000 0.446 193 G N -0.429 108.299 108.800 -0.119 0.000 2.526 193 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.250 193 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.250 193 G C -0.629 174.027 174.900 -0.406 0.000 1.289 193 G CA -0.417 44.444 45.100 -0.398 0.000 0.947 193 G HN 0.397 nan 8.290 nan 0.000 0.517 194 Y N 0.147 120.323 120.300 -0.207 0.000 2.557 194 Y HA 0.532 5.072 4.550 -0.016 0.000 0.247 194 Y C 0.556 175.691 175.900 -1.275 0.000 1.164 194 Y CA 0.337 58.129 58.100 -0.513 0.000 1.218 194 Y CB 0.714 39.087 38.460 -0.145 0.000 1.210 194 Y HN 0.904 nan 8.280 nan 0.000 0.529 195 Y N -1.495 118.016 120.300 -1.315 0.000 2.641 195 Y HA 0.567 5.107 4.550 -0.016 0.000 0.333 195 Y C -1.580 173.954 175.900 -0.610 0.000 1.174 195 Y CA -2.265 55.167 58.100 -1.113 0.000 1.057 195 Y CB 0.987 39.194 38.460 -0.421 0.000 1.322 195 Y HN -0.119 nan 8.280 nan 0.000 0.457 196 Q N 2.246 121.874 119.800 -0.287 0.000 2.365 196 Q HA 0.714 5.044 4.340 -0.016 0.000 0.269 196 Q C -2.340 173.707 176.000 0.080 0.000 1.061 196 Q CA -1.198 54.579 55.803 -0.043 0.000 0.816 196 Q CB 2.529 31.432 28.738 0.275 0.000 1.325 196 Q HN 0.894 nan 8.270 nan 0.000 0.446 197 L N 2.921 124.183 121.223 0.064 0.000 2.356 197 L HA 0.567 4.897 4.340 -0.016 0.000 0.277 197 L C -1.639 175.290 176.870 0.099 0.000 0.996 197 L CA -0.100 54.816 54.840 0.128 0.000 0.822 197 L CB 1.712 43.879 42.059 0.180 0.000 1.256 197 L HN 0.569 nan 8.230 nan 0.000 0.413 198 K N 6.260 126.715 120.400 0.092 0.000 2.270 198 K HA 0.651 4.962 4.320 -0.016 0.000 0.255 198 K C -1.341 175.314 176.600 0.092 0.000 0.936 198 K CA -0.772 55.565 56.287 0.083 0.000 0.809 198 K CB 2.087 34.623 32.500 0.060 0.000 1.131 198 K HN 0.458 nan 8.250 nan 0.000 0.427 199 I N 2.056 122.699 120.570 0.121 0.000 2.418 199 I HA 0.347 4.507 4.170 -0.016 0.000 0.287 199 I C 0.335 176.556 176.117 0.174 0.000 1.008 199 I CA -0.553 60.865 61.300 0.196 0.000 1.104 199 I CB 1.332 39.492 38.000 0.268 0.000 1.264 199 I HN 0.678 nan 8.210 nan 0.000 0.438 200 G N 5.065 113.932 108.800 0.111 0.000 2.432 200 G HA2 0.589 4.540 3.960 -0.016 0.000 0.331 200 G HA3 0.589 4.540 3.960 -0.016 0.000 0.331 200 G C -2.111 172.902 174.900 0.188 0.000 1.170 200 G CA -0.372 44.745 45.100 0.029 0.000 0.943 200 G HN 0.445 nan 8.290 nan 0.000 0.483 201 Y N 0.861 121.234 120.300 0.122 0.000 2.396 201 Y HA 0.399 4.939 4.550 -0.016 0.000 0.332 201 Y C -0.824 175.078 175.900 0.004 0.000 1.034 201 Y CA -1.047 57.004 58.100 -0.082 0.000 1.057 201 Y CB 1.826 40.014 38.460 -0.452 0.000 1.220 201 Y HN 0.547 nan 8.280 nan 0.000 0.440 202 H N 7.293 125.851 119.070 -0.853 0.000 2.818 202 H HA 0.260 4.806 4.556 -0.017 0.000 0.269 202 H C -1.107 173.803 175.328 -0.696 0.000 1.277 202 H CA -0.270 55.351 56.048 -0.712 0.000 1.290 202 H CB 0.785 30.075 29.762 -0.788 0.000 1.479 202 H HN 0.601 nan 8.280 nan 0.000 0.507 203 L N 4.545 125.651 121.223 -0.196 0.000 2.328 203 L HA 0.261 4.591 4.340 -0.016 0.000 0.280 203 L C 1.083 177.990 176.870 0.060 0.000 1.111 203 L CA 0.854 55.705 54.840 0.019 0.000 0.909 203 L CB -0.318 41.846 42.059 0.174 0.000 1.277 203 L HN 0.896 nan 8.230 nan 0.000 0.433 204 G N 4.078 112.888 108.800 0.016 0.000 2.591 204 G HA2 -0.379 3.571 3.960 -0.016 0.000 0.298 204 G HA3 -0.379 3.571 3.960 -0.016 0.000 0.298 204 G C 0.614 175.552 174.900 0.064 0.000 1.195 204 G CA 0.462 45.581 45.100 0.032 0.000 0.989 204 G HN 0.517 nan 8.290 nan 0.000 0.551 205 D N 1.994 122.450 120.400 0.093 0.000 2.339 205 D HA 0.478 5.108 4.640 -0.016 0.000 0.217 205 D C 1.308 177.608 176.300 -0.000 0.000 1.050 205 D CA 0.940 54.936 54.000 -0.006 0.000 0.856 205 D CB 0.049 40.705 40.800 -0.239 0.000 0.922 205 D HN 0.804 nan 8.370 nan 0.000 0.518 206 A N 0.507 123.447 122.820 0.201 0.000 2.363 206 A HA 0.454 4.765 4.320 -0.016 0.000 0.270 206 A C -0.015 177.558 177.584 -0.019 0.000 1.121 206 A CA -0.294 51.881 52.037 0.229 0.000 0.800 206 A CB 0.886 20.062 19.000 0.294 0.000 1.052 206 A HN -0.036 nan 8.150 nan 0.000 0.493 207 V N 4.261 124.144 119.914 -0.050 0.000 2.384 207 V HA 0.318 4.428 4.120 -0.016 0.000 0.287 207 V C -0.122 176.006 176.094 0.057 0.000 1.020 207 V CA -0.240 61.987 62.300 -0.121 0.000 0.850 207 V CB 1.057 32.779 31.823 -0.168 0.000 0.987 207 V HN 0.754 nan 8.190 nan 0.000 0.436 208 L N 4.728 126.013 121.223 0.102 0.000 2.325 208 L HA 0.782 5.112 4.340 -0.016 0.000 0.279 208 L C 0.206 177.170 176.870 0.157 0.000 1.054 208 L CA -0.071 54.850 54.840 0.136 0.000 0.804 208 L CB 1.866 44.020 42.059 0.157 0.000 1.200 208 L HN 0.802 nan 8.230 nan 0.000 0.436 209 S N 1.183 116.967 115.700 0.140 0.000 2.536 209 S HA 0.871 5.331 4.470 -0.016 0.000 0.271 209 S C -0.936 173.736 174.600 0.121 0.000 1.134 209 S CA -0.817 57.468 58.200 0.140 0.000 0.897 209 S CB 2.206 65.492 63.200 0.143 0.000 1.094 209 S HN 0.753 nan 8.310 nan 0.000 0.473 210 A N 1.844 124.737 122.820 0.122 0.000 2.353 210 A HA 0.812 5.123 4.320 -0.016 0.000 0.299 210 A C -0.685 176.954 177.584 0.092 0.000 1.089 210 A CA -0.722 51.374 52.037 0.099 0.000 0.736 210 A CB 1.331 20.398 19.000 0.112 0.000 1.195 210 A HN 0.822 nan 8.150 nan 0.000 0.447 211 K N 2.463 122.908 120.400 0.075 0.000 2.579 211 K HA 0.606 4.916 4.320 -0.016 0.000 0.250 211 K C -0.322 176.308 176.600 0.051 0.000 0.952 211 K CA -0.208 56.131 56.287 0.085 0.000 0.857 211 K CB 1.603 34.178 32.500 0.124 0.000 1.123 211 K HN 1.021 nan 8.250 nan 0.000 0.433 212 G N 2.483 111.311 108.800 0.047 0.000 2.690 212 G HA2 0.466 4.416 3.960 -0.016 0.000 0.291 212 G HA3 0.466 4.416 3.960 -0.016 0.000 0.291 212 G C -1.867 173.018 174.900 -0.024 0.000 1.403 212 G CA -0.653 44.456 45.100 0.014 0.000 0.864 212 G HN 0.538 nan 8.290 nan 0.000 0.480 213 Q N -0.692 119.088 119.800 -0.033 0.000 2.340 213 Q HA 0.636 4.966 4.340 -0.016 0.000 0.276 213 Q C -2.385 173.587 176.000 -0.047 0.000 1.048 213 Q CA -1.142 54.551 55.803 -0.184 0.000 0.832 213 Q CB 2.948 31.636 28.738 -0.084 0.000 1.373 213 Q HN 0.652 nan 8.270 nan 0.000 0.409 214 Y N 1.644 121.725 120.300 -0.365 0.000 2.442 214 Y HA 0.391 4.931 4.550 -0.017 0.000 0.330 214 Y C -1.943 173.687 175.900 -0.449 0.000 1.100 214 Y CA -0.826 57.127 58.100 -0.245 0.000 1.034 214 Y CB 2.097 40.495 38.460 -0.104 0.000 1.285 214 Y HN 0.863 nan 8.280 nan 0.000 0.440 215 N N 5.994 124.114 118.700 -0.967 0.000 2.457 215 N HA 0.154 4.884 4.740 -0.016 0.000 0.250 215 N C 0.566 175.449 175.510 -1.045 0.000 0.982 215 N CA -0.517 51.973 53.050 -0.933 0.000 0.941 215 N CB 0.497 38.661 38.487 -0.539 0.000 1.120 215 N HN 0.821 nan 8.380 nan 0.000 0.505 216 W N 3.046 124.125 121.300 -0.369 0.000 2.354 216 W HA -0.128 4.522 4.660 -0.016 0.000 0.315 216 W C 1.208 177.633 176.519 -0.158 0.000 1.206 216 W CA 0.560 57.788 57.345 -0.195 0.000 1.290 216 W CB -0.986 28.498 29.460 0.039 0.000 1.152 216 W HN 0.613 nan 8.180 nan 0.000 0.489 217 N N -0.154 118.630 118.700 0.140 0.000 2.348 217 N HA -0.153 4.578 4.740 -0.016 0.000 0.185 217 N C 1.601 177.058 175.510 -0.089 0.000 1.019 217 N CA 2.196 55.281 53.050 0.058 0.000 0.880 217 N CB -0.265 38.281 38.487 0.098 0.000 0.965 217 N HN 0.217 nan 8.380 nan 0.000 0.437 218 T N -5.225 109.193 114.554 -0.227 0.000 2.964 218 T HA 0.324 4.664 4.350 -0.016 0.000 0.249 218 T C 1.551 175.932 174.700 -0.533 0.000 1.000 218 T CA 0.412 62.279 62.100 -0.389 0.000 0.992 218 T CB 0.502 69.111 68.868 -0.432 0.000 1.087 218 T HN 0.181 nan 8.240 nan 0.000 0.489 219 G N 0.904 109.439 108.800 -0.442 0.000 2.162 219 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.260 219 G HA3 -0.220 3.730 3.960 -0.016 0.000 0.260 219 G C -0.265 174.535 174.900 -0.167 0.000 0.976 219 G CA 0.266 45.215 45.100 -0.251 0.000 0.655 219 G HN 0.605 nan 8.290 nan 0.000 0.533 220 Y N 0.317 120.458 120.300 -0.265 0.000 2.352 220 Y HA 0.664 5.204 4.550 -0.016 0.000 0.326 220 Y C 1.007 176.857 175.900 -0.083 0.000 1.166 220 Y CA -0.401 57.581 58.100 -0.197 0.000 1.182 220 Y CB 1.836 40.044 38.460 -0.421 0.000 1.216 220 Y HN 0.684 nan 8.280 nan 0.000 0.474 221 G N -0.709 108.306 108.800 0.358 0.000 2.325 221 G HA2 0.528 4.479 3.960 -0.016 0.000 0.295 221 G HA3 0.528 4.479 3.960 -0.016 0.000 0.295 221 G C -1.173 173.927 174.900 0.333 0.000 1.274 221 G CA -0.144 45.146 45.100 0.317 0.000 0.857 221 G HN 0.952 nan 8.290 nan 0.000 0.499 222 G N -1.563 107.361 108.800 0.207 0.000 2.703 222 G HA2 0.888 4.838 3.960 -0.016 0.000 0.294 222 G HA3 0.888 4.838 3.960 -0.016 0.000 0.294 222 G C -0.808 174.012 174.900 -0.133 0.000 1.451 222 G CA 0.645 45.780 45.100 0.058 0.000 0.869 222 G HN 1.893 nan 8.290 nan 0.000 0.516 223 A N 0.428 123.032 122.820 -0.360 0.000 2.386 223 A HA 0.947 5.257 4.320 -0.016 0.000 0.308 223 A C -0.654 176.613 177.584 -0.530 0.000 1.128 223 A CA -0.691 51.159 52.037 -0.312 0.000 0.789 223 A CB 2.135 21.040 19.000 -0.157 0.000 1.325 223 A HN 0.773 nan 8.150 nan 0.000 0.437 224 E N 1.160 121.223 120.200 -0.229 0.000 2.317 224 E HA 0.472 4.812 4.350 -0.016 0.000 0.270 224 E C -1.922 174.680 176.600 0.003 0.000 0.899 224 E CA -0.493 55.853 56.400 -0.091 0.000 0.814 224 E CB 0.918 30.681 29.700 0.105 0.000 1.296 224 E HN 0.474 nan 8.360 nan 0.000 0.404 225 L N 2.356 123.576 121.223 -0.006 0.000 2.375 225 L HA 0.827 5.157 4.340 -0.016 0.000 0.268 225 L C 0.551 177.421 176.870 -0.001 0.000 1.058 225 L CA -0.280 54.566 54.840 0.009 0.000 0.803 225 L CB 1.857 43.911 42.059 -0.009 0.000 1.212 225 L HN 0.610 nan 8.230 nan 0.000 0.451 226 G N 1.228 110.040 108.800 0.019 0.000 2.759 226 G HA2 0.586 4.536 3.960 -0.016 0.000 0.297 226 G HA3 0.586 4.536 3.960 -0.016 0.000 0.297 226 G C -2.453 172.468 174.900 0.035 0.000 1.434 226 G CA -0.390 44.705 45.100 -0.010 0.000 0.980 226 G HN 0.471 nan 8.290 nan 0.000 0.531 227 L N 1.901 123.107 121.223 -0.029 0.000 2.409 227 L HA 0.865 5.196 4.340 -0.016 0.000 0.272 227 L C -0.118 176.832 176.870 0.133 0.000 0.980 227 L CA -0.546 54.325 54.840 0.053 0.000 0.826 227 L CB 2.142 44.207 42.059 0.010 0.000 1.268 227 L HN 0.854 nan 8.230 nan 0.000 0.407 228 S N 3.590 119.412 115.700 0.202 0.000 2.548 228 S HA 0.794 5.254 4.470 -0.016 0.000 0.286 228 S C -1.329 173.408 174.600 0.228 0.000 1.098 228 S CA -0.604 57.742 58.200 0.244 0.000 0.930 228 S CB 1.718 65.068 63.200 0.251 0.000 1.070 228 S HN 0.638 nan 8.310 nan 0.000 0.480 229 Y N 1.821 122.158 120.300 0.062 0.000 2.504 229 Y HA 0.606 5.147 4.550 -0.016 0.000 0.344 229 Y C -2.836 173.084 175.900 0.034 0.000 1.023 229 Y CA -1.880 56.239 58.100 0.033 0.000 1.020 229 Y CB 2.553 41.029 38.460 0.026 0.000 1.282 229 Y HN 0.589 nan 8.280 nan 0.000 0.454 230 P HA 0.155 nan 4.420 nan 0.000 0.275 230 P C 0.001 177.255 177.300 -0.077 0.000 1.227 230 P CA 0.121 63.084 63.100 -0.229 0.000 0.781 230 P CB 1.672 33.180 31.700 -0.320 0.000 0.906 231 I N 0.622 121.193 120.570 0.001 0.000 3.445 231 I HA 0.063 4.223 4.170 -0.016 0.000 0.288 231 I C 1.499 177.621 176.117 0.007 0.000 1.198 231 I CA 1.130 62.455 61.300 0.042 0.000 1.417 231 I CB -0.646 37.389 38.000 0.057 0.000 1.205 231 I HN 0.426 nan 8.210 nan 0.000 0.448 232 T N -2.611 111.936 114.554 -0.012 0.000 2.716 232 T HA 0.373 4.713 4.350 -0.016 0.000 0.286 232 T C 0.543 175.197 174.700 -0.077 0.000 1.052 232 T CA -0.542 61.542 62.100 -0.026 0.000 1.024 232 T CB 2.400 71.275 68.868 0.012 0.000 1.349 232 T HN -0.276 nan 8.240 nan 0.000 0.525 233 K N -0.680 119.646 120.400 -0.122 0.000 2.362 233 K HA 0.093 4.403 4.320 -0.016 0.000 0.200 233 K C 1.103 177.452 176.600 -0.418 0.000 1.046 233 K CA 1.333 57.453 56.287 -0.279 0.000 0.952 233 K CB -0.327 31.961 32.500 -0.353 0.000 0.753 233 K HN 0.735 nan 8.250 nan 0.000 0.466 234 H N -2.482 116.579 119.070 -0.017 0.000 3.233 234 H HA 0.288 4.835 4.556 -0.015 0.000 0.263 234 H C -1.064 174.263 175.328 -0.003 0.000 1.168 234 H CA -0.446 55.596 56.048 -0.010 0.000 1.159 234 H CB 1.300 31.058 29.762 -0.007 0.000 1.593 234 H HN -0.194 nan 8.280 nan 0.000 0.580 235 V N 1.349 121.313 119.914 0.083 0.000 2.709 235 V HA 0.479 4.589 4.120 -0.016 0.000 0.308 235 V C -0.411 175.706 176.094 0.038 0.000 1.062 235 V CA -0.921 61.418 62.300 0.065 0.000 0.901 235 V CB 2.436 34.300 31.823 0.068 0.000 1.003 235 V HN 0.201 nan 8.190 nan 0.000 0.425 236 R N 3.192 123.723 120.500 0.052 0.000 2.686 236 R HA 0.665 4.996 4.340 -0.016 0.000 0.286 236 R C -1.184 175.186 176.300 0.117 0.000 0.969 236 R CA -0.833 55.303 56.100 0.060 0.000 0.898 236 R CB 2.282 32.607 30.300 0.041 0.000 1.183 236 R HN 0.548 nan 8.270 nan 0.000 0.456 237 L N 2.439 123.749 121.223 0.146 0.000 2.439 237 L HA 0.290 4.620 4.340 -0.016 0.000 0.269 237 L C -0.753 176.260 176.870 0.238 0.000 1.179 237 L CA -0.010 54.932 54.840 0.170 0.000 0.828 237 L CB 0.376 42.526 42.059 0.152 0.000 1.106 237 L HN 0.590 nan 8.230 nan 0.000 0.467 238 Y N 1.269 121.595 120.300 0.044 0.000 2.482 238 Y HA 0.403 4.943 4.550 -0.016 0.000 0.334 238 Y C -0.934 174.962 175.900 -0.007 0.000 1.091 238 Y CA -0.749 57.356 58.100 0.008 0.000 1.027 238 Y CB 2.024 40.470 38.460 -0.024 0.000 1.306 238 Y HN 0.501 nan 8.280 nan 0.000 0.446 239 T N 6.019 120.209 114.554 -0.607 0.000 2.876 239 T HA 0.433 4.774 4.350 -0.016 0.000 0.289 239 T C -1.476 172.748 174.700 -0.793 0.000 1.014 239 T CA -0.768 61.007 62.100 -0.542 0.000 0.986 239 T CB 1.856 70.582 68.868 -0.238 0.000 1.021 239 T HN 0.646 nan 8.240 nan 0.000 0.458 240 Q N 1.630 121.103 119.800 -0.546 0.000 2.397 240 Q HA 0.723 5.053 4.340 -0.016 0.000 0.275 240 Q C -2.001 173.927 176.000 -0.120 0.000 1.090 240 Q CA -0.808 54.775 55.803 -0.367 0.000 0.809 240 Q CB 2.112 30.660 28.738 -0.316 0.000 1.362 240 Q HN 0.506 nan 8.270 nan 0.000 0.431 241 V N 3.556 123.445 119.914 -0.042 0.000 2.488 241 V HA 0.309 4.419 4.120 -0.016 0.000 0.293 241 V C -1.355 174.781 176.094 0.069 0.000 1.027 241 V CA -0.769 61.542 62.300 0.017 0.000 0.862 241 V CB 1.123 32.938 31.823 -0.014 0.000 1.008 241 V HN 0.731 nan 8.190 nan 0.000 0.428 242 Y N 2.984 123.305 120.300 0.036 0.000 2.361 242 Y HA 0.742 5.282 4.550 -0.016 0.000 0.332 242 Y C 0.288 176.209 175.900 0.034 0.000 1.101 242 Y CA -0.150 57.986 58.100 0.059 0.000 1.137 242 Y CB 2.032 40.554 38.460 0.103 0.000 1.207 242 Y HN 0.609 nan 8.280 nan 0.000 0.463 243 S N 3.662 119.240 115.700 -0.203 0.000 2.649 243 S HA 0.741 5.201 4.470 -0.016 0.000 0.274 243 S C -0.553 173.993 174.600 -0.089 0.000 1.176 243 S CA 0.319 58.500 58.200 -0.031 0.000 0.988 243 S CB 0.363 63.531 63.200 -0.053 0.000 1.071 243 S HN 1.551 nan 8.310 nan 0.000 0.478 244 G N 3.269 112.115 108.800 0.076 0.000 2.293 244 G HA2 0.087 4.037 3.960 -0.016 0.000 0.282 244 G HA3 0.087 4.037 3.960 -0.016 0.000 0.282 244 G C -1.884 173.058 174.900 0.069 0.000 1.299 244 G CA -0.811 44.333 45.100 0.073 0.000 1.018 244 G HN 0.625 nan 8.290 nan 0.000 0.478 245 Y N 0.609 121.003 120.300 0.157 0.000 2.316 245 Y HA 0.442 4.982 4.550 -0.017 0.000 0.324 245 Y C 1.547 177.540 175.900 0.154 0.000 1.267 245 Y CA 1.188 59.330 58.100 0.071 0.000 1.311 245 Y CB 1.395 39.851 38.460 -0.005 0.000 1.267 245 Y HN 2.037 nan 8.280 nan 0.000 0.516 246 G N 1.184 110.087 108.800 0.171 0.000 2.273 246 G HA2 -0.352 3.598 3.960 -0.016 0.000 0.280 246 G HA3 -0.352 3.598 3.960 -0.016 0.000 0.280 246 G C 0.974 175.898 174.900 0.040 0.000 1.047 246 G CA 0.654 45.822 45.100 0.114 0.000 0.869 246 G HN 0.820 nan 8.290 nan 0.000 0.502 247 E N -0.159 119.910 120.200 -0.219 0.000 2.110 247 E HA -0.014 4.326 4.350 -0.016 0.000 0.193 247 E C 1.526 177.948 176.600 -0.297 0.000 0.988 247 E CA 1.496 57.519 56.400 -0.628 0.000 0.804 247 E CB -0.022 29.102 29.700 -0.960 0.000 0.745 247 E HN 0.951 nan 8.360 nan 0.000 0.458 248 S N -2.003 113.468 115.700 -0.382 0.000 2.661 248 S HA 0.293 4.754 4.470 -0.016 0.000 0.285 248 S C 0.883 175.364 174.600 -0.198 0.000 1.138 248 S CA -0.913 57.068 58.200 -0.366 0.000 0.855 248 S CB 1.047 63.656 63.200 -0.984 0.000 1.136 248 S HN 0.155 nan 8.310 nan 0.000 0.484 249 L N 0.443 121.593 121.223 -0.122 0.000 1.994 249 L HA -0.021 4.309 4.340 -0.016 0.000 0.208 249 L C 2.432 179.273 176.870 -0.048 0.000 1.071 249 L CA 1.290 56.069 54.840 -0.102 0.000 0.745 249 L CB -0.539 41.470 42.059 -0.083 0.000 0.892 249 L HN 0.755 nan 8.230 nan 0.000 0.431 250 I N -0.095 120.415 120.570 -0.099 0.000 2.567 250 I HA -0.238 3.922 4.170 -0.016 0.000 0.257 250 I C 0.683 176.691 176.117 -0.181 0.000 1.184 250 I CA 1.533 62.770 61.300 -0.105 0.000 1.451 250 I CB -0.250 37.666 38.000 -0.139 0.000 1.089 250 I HN 0.187 nan 8.210 nan 0.000 0.441 251 D N -1.437 118.817 120.400 -0.242 0.000 2.755 251 D HA 0.046 4.676 4.640 -0.016 0.000 0.257 251 D C 1.260 177.465 176.300 -0.159 0.000 1.291 251 D CA -0.051 53.791 54.000 -0.264 0.000 0.836 251 D CB -0.169 40.414 40.800 -0.361 0.000 1.059 251 D HN 0.462 nan 8.370 nan 0.000 0.486 252 Y N 0.888 121.032 120.300 -0.261 0.000 2.242 252 Y HA -0.048 4.492 4.550 -0.016 0.000 0.291 252 Y C 0.950 176.601 175.900 -0.415 0.000 1.137 252 Y CA 1.010 58.945 58.100 -0.274 0.000 1.181 252 Y CB -0.786 37.487 38.460 -0.312 0.000 0.989 252 Y HN -0.034 nan 8.280 nan 0.000 0.527 253 N N -0.749 117.164 118.700 -1.311 0.000 2.451 253 N HA 0.134 4.864 4.740 -0.016 0.000 0.264 253 N C -1.109 174.071 175.510 -0.549 0.000 1.167 253 N CA -0.361 51.731 53.050 -1.597 0.000 0.898 253 N CB -0.158 37.176 38.487 -1.921 0.000 1.176 253 N HN 0.298 nan 8.380 nan 0.000 0.507 254 F N 1.247 120.926 119.950 -0.452 0.000 2.557 254 F HA 0.369 4.887 4.527 -0.016 0.000 0.316 254 F C -1.054 174.364 175.800 -0.638 0.000 1.141 254 F CA -1.072 56.660 58.000 -0.446 0.000 0.922 254 F CB 1.694 40.466 39.000 -0.380 0.000 1.194 254 F HN -0.034 nan 8.300 nan 0.000 0.443 255 N N 4.853 122.761 118.700 -1.320 0.000 2.498 255 N HA 0.545 5.275 4.740 -0.016 0.000 0.287 255 N C -1.470 173.617 175.510 -0.704 0.000 1.097 255 N CA -0.097 52.274 53.050 -1.132 0.000 0.973 255 N CB 0.904 38.640 38.487 -1.252 0.000 1.153 255 N HN 0.729 nan 8.380 nan 0.000 0.472 256 Q N 0.698 120.323 119.800 -0.292 0.000 2.702 256 Q HA 0.281 4.611 4.340 -0.016 0.000 0.289 256 Q C -1.743 174.268 176.000 0.018 0.000 0.923 256 Q CA -0.929 54.816 55.803 -0.098 0.000 0.787 256 Q CB 0.875 29.656 28.738 0.071 0.000 1.476 256 Q HN 0.445 nan 8.270 nan 0.000 0.402 257 T N 1.789 116.361 114.554 0.030 0.000 2.791 257 T HA 0.546 4.886 4.350 -0.016 0.000 0.288 257 T C -0.899 173.850 174.700 0.082 0.000 0.999 257 T CA -0.555 61.586 62.100 0.069 0.000 0.952 257 T CB 0.955 69.838 68.868 0.025 0.000 0.938 257 T HN 0.502 nan 8.240 nan 0.000 0.444 258 R N 2.600 123.181 120.500 0.135 0.000 2.637 258 R HA 0.826 5.156 4.340 -0.016 0.000 0.291 258 R C -1.535 174.827 176.300 0.104 0.000 0.963 258 R CA -0.653 55.516 56.100 0.114 0.000 0.901 258 R CB 1.541 31.925 30.300 0.139 0.000 1.160 258 R HN 0.450 nan 8.270 nan 0.000 0.457 259 V N 3.194 123.146 119.914 0.064 0.000 2.789 259 V HA 0.925 5.035 4.120 -0.016 0.000 0.311 259 V C -1.014 175.098 176.094 0.030 0.000 1.073 259 V CA -0.069 62.252 62.300 0.035 0.000 0.921 259 V CB 1.875 33.709 31.823 0.019 0.000 1.009 259 V HN 0.991 nan 8.190 nan 0.000 0.426 260 G N 4.027 112.828 108.800 0.002 0.000 2.698 260 G HA2 0.663 4.613 3.960 -0.016 0.000 0.293 260 G HA3 0.663 4.613 3.960 -0.016 0.000 0.293 260 G C -2.056 172.832 174.900 -0.019 0.000 1.437 260 G CA -0.457 44.656 45.100 0.022 0.000 0.852 260 G HN 1.004 nan 8.290 nan 0.000 0.499 261 V N 0.029 119.974 119.914 0.051 0.000 2.841 261 V HA 1.008 5.119 4.120 -0.016 0.000 0.310 261 V C 0.640 176.808 176.094 0.123 0.000 1.090 261 V CA 0.535 62.858 62.300 0.039 0.000 0.930 261 V CB 1.440 33.285 31.823 0.036 0.000 1.014 261 V HN 1.702 nan 8.190 nan 0.000 0.425 262 G N 2.236 111.122 108.800 0.144 0.000 2.474 262 G HA2 0.588 4.538 3.960 -0.016 0.000 0.234 262 G HA3 0.588 4.538 3.960 -0.016 0.000 0.234 262 G C -1.106 173.919 174.900 0.208 0.000 1.204 262 G CA 0.286 45.498 45.100 0.188 0.000 0.939 262 G HN 1.265 nan 8.290 nan 0.000 0.491 263 V N -1.749 118.293 119.914 0.213 0.000 3.019 263 V HA 0.921 5.031 4.120 -0.016 0.000 0.317 263 V C -0.100 176.097 176.094 0.171 0.000 1.094 263 V CA -0.844 61.561 62.300 0.176 0.000 1.000 263 V CB 1.808 33.705 31.823 0.124 0.000 1.060 263 V HN 1.136 nan 8.190 nan 0.000 0.443 264 M N 1.653 121.316 119.600 0.105 0.000 2.484 264 M HA 0.542 5.012 4.480 -0.016 0.000 0.289 264 M C -0.998 175.328 176.300 0.043 0.000 1.206 264 M CA -0.678 54.642 55.300 0.034 0.000 0.892 264 M CB 2.378 34.909 32.600 -0.115 0.000 1.712 264 M HN 0.737 nan 8.290 nan 0.000 0.462 265 L N 1.584 122.832 121.223 0.041 0.000 2.117 265 L HA 0.168 4.498 4.340 -0.016 0.000 0.200 265 L C 0.766 177.661 176.870 0.042 0.000 1.110 265 L CA 0.267 55.138 54.840 0.052 0.000 0.774 265 L CB -0.332 41.757 42.059 0.051 0.000 0.934 265 L HN 0.752 nan 8.230 nan 0.000 0.456 266 N N -0.488 118.234 118.700 0.036 0.000 2.361 266 N HA 0.192 4.922 4.740 -0.016 0.000 0.302 266 N C -1.056 174.465 175.510 0.019 0.000 1.074 266 N CA -0.463 52.609 53.050 0.037 0.000 0.850 266 N CB 2.643 41.163 38.487 0.054 0.000 1.228 266 N HN -0.001 nan 8.380 nan 0.000 0.491 267 D N 0.554 120.971 120.400 0.027 0.000 2.509 267 D HA 0.349 4.980 4.640 -0.016 0.000 0.275 267 D C 1.580 177.934 176.300 0.089 0.000 1.189 267 D CA -0.636 53.385 54.000 0.034 0.000 1.098 267 D CB 1.031 41.852 40.800 0.035 0.000 1.177 267 D HN 0.422 nan 8.370 nan 0.000 0.599 268 L N -0.565 120.736 121.223 0.130 0.000 2.093 268 L HA -0.016 4.314 4.340 -0.016 0.000 0.208 268 L C 0.470 177.497 176.870 0.260 0.000 1.085 268 L CA 1.036 55.948 54.840 0.119 0.000 0.755 268 L CB -0.238 41.833 42.059 0.021 0.000 0.904 268 L HN 0.332 nan 8.230 nan 0.000 0.435 269 F N 0.000 119.948 119.950 -0.003 0.000 2.286 269 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 269 F CA 0.000 58.035 58.000 0.058 0.000 1.383 269 F CB 0.000 39.057 39.000 0.095 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574