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 2xht_1_A DATA FIRST_RESID 12 DATA SEQUENCE MEEEEVETFA FQAEIAQLMS LIINTFYSNK EIFLRELISN SSDALDKIRY DATA SEQUENCE ESLTDPSKLD SGKELHINLI PNKQDRTLTI VDTGIGMTKA DLINNLGTIA DATA SEQUENCE KSGTKAFMEA LQAGADISMI GQFGVGFYSA YLVAEKVTVI TKHNDDEQYA DATA SEQUENCE WESSAGGSFT VRTDTGEPMG RGTKVILHLK EDQTEYLEER RIKEIVKKHS DATA SEQUENCE QFIGYPITLF VEK 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.301 176.300 0.001 0.000 1.140 12 M CA 0.000 55.301 55.300 0.002 0.000 0.988 12 M CB 0.000 32.601 32.600 0.002 0.000 1.302 13 E N 1.650 121.852 120.200 0.002 0.000 2.264 13 E HA 0.664 5.013 4.350 -0.002 0.000 0.260 13 E C -1.701 174.901 176.600 0.002 0.000 0.961 13 E CA -0.341 56.060 56.400 0.001 0.000 0.834 13 E CB 1.946 31.648 29.700 0.002 0.000 1.230 13 E HN 0.565 nan 8.360 nan 0.000 0.412 14 E N 0.804 121.005 120.200 0.002 0.000 2.308 14 E HA 0.319 4.668 4.350 -0.002 0.000 0.275 14 E C -1.408 175.195 176.600 0.005 0.000 0.890 14 E CA -0.517 55.886 56.400 0.003 0.000 0.754 14 E CB 1.330 31.031 29.700 0.002 0.000 1.207 14 E HN 0.396 nan 8.360 nan 0.000 0.426 15 E N 2.279 122.485 120.200 0.010 0.000 2.288 15 E HA 0.247 4.596 4.350 -0.002 0.000 0.268 15 E C -1.152 175.462 176.600 0.023 0.000 0.885 15 E CA -0.930 55.480 56.400 0.018 0.000 0.767 15 E CB 2.233 31.948 29.700 0.025 0.000 1.220 15 E HN 0.403 nan 8.360 nan 0.000 0.427 16 E N 1.810 122.033 120.200 0.037 0.000 2.197 16 E HA 0.347 4.695 4.350 -0.002 0.000 0.281 16 E C -1.181 175.450 176.600 0.052 0.000 0.995 16 E CA -0.584 55.839 56.400 0.038 0.000 0.808 16 E CB 1.622 31.351 29.700 0.047 0.000 1.093 16 E HN 0.168 nan 8.360 nan 0.000 0.394 17 V N 3.692 123.618 119.914 0.020 0.000 2.555 17 V HA 0.394 4.512 4.120 -0.002 0.000 0.302 17 V C -0.326 175.743 176.094 -0.041 0.000 1.038 17 V CA -0.755 61.551 62.300 0.010 0.000 0.887 17 V CB 1.715 33.532 31.823 -0.009 0.000 0.991 17 V HN 0.647 nan 8.190 nan 0.000 0.434 18 E N 1.759 121.932 120.200 -0.045 0.000 2.234 18 E HA 0.527 4.876 4.350 -0.002 0.000 0.266 18 E C -1.106 175.309 176.600 -0.307 0.000 0.877 18 E CA -0.639 55.635 56.400 -0.210 0.000 0.758 18 E CB 2.432 32.035 29.700 -0.161 0.000 1.170 18 E HN 0.677 nan 8.360 nan 0.000 0.415 19 T N 2.985 117.247 114.554 -0.487 0.000 2.771 19 T HA 0.483 4.831 4.350 -0.002 0.000 0.281 19 T C -0.713 173.533 174.700 -0.757 0.000 0.982 19 T CA -0.378 61.435 62.100 -0.478 0.000 0.978 19 T CB 0.220 68.899 68.868 -0.316 0.000 0.930 19 T HN 0.204 nan 8.240 nan 0.000 0.447 20 F N 1.188 120.639 119.950 -0.833 0.000 2.561 20 F HA 0.680 5.209 4.527 0.005 0.000 0.321 20 F C 0.560 175.963 175.800 -0.663 0.000 1.065 20 F CA -1.304 56.208 58.000 -0.813 0.000 0.934 20 F CB 1.353 39.654 39.000 -1.164 0.000 1.215 20 F HN 0.591 nan 8.300 nan 0.000 0.471 21 A N 1.949 124.691 122.820 -0.130 0.000 2.340 21 A HA 0.561 4.880 4.320 -0.002 0.000 0.268 21 A C -0.972 176.693 177.584 0.134 0.000 1.100 21 A CA -0.279 51.748 52.037 -0.016 0.000 0.803 21 A CB 0.075 19.096 19.000 0.035 0.000 1.043 21 A HN 0.539 nan 8.150 nan 0.000 0.488 22 F N 1.062 121.165 119.950 0.256 0.000 2.429 22 F HA 0.178 4.701 4.527 -0.007 0.000 0.348 22 F C 1.311 177.208 175.800 0.163 0.000 1.109 22 F CA 0.362 58.536 58.000 0.291 0.000 1.232 22 F CB 0.789 39.914 39.000 0.208 0.000 1.157 22 F HN 0.615 nan 8.300 nan 0.000 0.564 23 Q N 2.478 122.501 119.800 0.372 0.000 2.333 23 Q HA 0.017 4.356 4.340 -0.002 0.000 0.299 23 Q C 1.045 177.133 176.000 0.146 0.000 1.067 23 Q CA 0.414 56.339 55.803 0.204 0.000 0.943 23 Q CB 1.171 30.006 28.738 0.161 0.000 1.233 23 Q HN 0.936 nan 8.270 nan 0.000 0.401 24 A N 4.798 127.677 122.820 0.099 0.000 1.903 24 A HA -0.268 4.050 4.320 -0.002 0.000 0.219 24 A C 1.627 179.228 177.584 0.027 0.000 1.191 24 A CA 2.259 54.334 52.037 0.063 0.000 0.638 24 A CB -0.328 18.700 19.000 0.047 0.000 0.823 24 A HN 0.849 nan 8.150 nan 0.000 0.451 25 E N -0.548 119.660 120.200 0.014 0.000 2.285 25 E HA -0.021 4.327 4.350 -0.002 0.000 0.194 25 E C 1.783 178.335 176.600 -0.081 0.000 0.997 25 E CA 0.479 56.867 56.400 -0.020 0.000 0.845 25 E CB -0.099 29.599 29.700 -0.003 0.000 0.782 25 E HN 0.577 nan 8.360 nan 0.000 0.491 26 I N 0.616 121.123 120.570 -0.105 0.000 2.286 26 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 26 I C 2.186 178.086 176.117 -0.362 0.000 1.104 26 I CA 1.146 62.264 61.300 -0.304 0.000 1.397 26 I CB -1.457 36.388 38.000 -0.259 0.000 1.072 26 I HN 0.049 nan 8.210 nan 0.000 0.417 27 A N 0.377 123.092 122.820 -0.175 0.000 1.933 27 A HA -0.227 4.091 4.320 -0.002 0.000 0.218 27 A C 2.249 179.754 177.584 -0.131 0.000 1.175 27 A CA 1.421 53.373 52.037 -0.142 0.000 0.628 27 A CB -0.597 18.429 19.000 0.044 0.000 0.814 27 A HN 0.530 nan 8.150 nan 0.000 0.444 28 Q N -1.160 118.583 119.800 -0.095 0.000 2.119 28 Q HA -0.106 4.233 4.340 -0.002 0.000 0.201 28 Q C 2.102 178.045 176.000 -0.096 0.000 0.972 28 Q CA 1.310 57.069 55.803 -0.073 0.000 0.847 28 Q CB -0.323 28.386 28.738 -0.049 0.000 0.903 28 Q HN 0.622 nan 8.270 nan 0.000 0.433 29 L N 0.375 121.515 121.223 -0.138 0.000 2.017 29 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 29 L C 2.111 178.903 176.870 -0.131 0.000 1.073 29 L CA 1.723 56.485 54.840 -0.131 0.000 0.745 29 L CB -0.303 41.657 42.059 -0.165 0.000 0.894 29 L HN 0.185 nan 8.230 nan 0.000 0.432 30 M N -1.292 118.169 119.600 -0.231 0.000 2.202 30 M HA -0.198 4.280 4.480 -0.002 0.000 0.262 30 M C 2.309 178.534 176.300 -0.125 0.000 1.063 30 M CA 1.699 56.864 55.300 -0.225 0.000 1.097 30 M CB -0.433 31.911 32.600 -0.425 0.000 1.382 30 M HN 0.281 nan 8.290 nan 0.000 0.413 31 S N 0.740 116.381 115.700 -0.097 0.000 2.368 31 S HA -0.032 4.436 4.470 -0.002 0.000 0.224 31 S C 1.812 176.409 174.600 -0.004 0.000 1.029 31 S CA 0.858 59.032 58.200 -0.043 0.000 0.988 31 S CB -0.234 62.943 63.200 -0.037 0.000 0.838 31 S HN 0.413 nan 8.310 nan 0.000 0.462 32 L N 0.953 122.174 121.223 -0.003 0.000 2.042 32 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 32 L C 2.000 178.957 176.870 0.146 0.000 1.076 32 L CA 1.425 56.290 54.840 0.041 0.000 0.749 32 L CB -0.330 41.732 42.059 0.006 0.000 0.893 32 L HN 0.365 nan 8.230 nan 0.000 0.432 33 I N -0.728 119.926 120.570 0.140 0.000 2.286 33 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 33 I C 2.274 178.514 176.117 0.205 0.000 1.104 33 I CA 1.218 62.660 61.300 0.237 0.000 1.397 33 I CB -0.032 38.058 38.000 0.151 0.000 1.072 33 I HN 0.178 nan 8.210 nan 0.000 0.417 34 I N 0.797 121.440 120.570 0.122 0.000 2.676 34 I HA -0.182 3.986 4.170 -0.002 0.000 0.259 34 I C 1.363 177.526 176.117 0.076 0.000 1.194 34 I CA 1.044 62.407 61.300 0.106 0.000 1.473 34 I CB -0.095 37.948 38.000 0.072 0.000 1.096 34 I HN 0.315 nan 8.210 nan 0.000 0.443 35 N N -0.506 118.227 118.700 0.055 0.000 2.171 35 N HA 0.130 4.869 4.740 -0.002 0.000 0.212 35 N C -0.242 175.263 175.510 -0.007 0.000 1.184 35 N CA 0.252 53.318 53.050 0.026 0.000 0.888 35 N CB 1.018 39.514 38.487 0.015 0.000 1.038 35 N HN 0.111 nan 8.380 nan 0.000 0.517 36 T N 0.684 115.213 114.554 -0.043 0.000 2.829 36 T HA 0.337 4.686 4.350 -0.002 0.000 0.280 36 T C -0.586 173.906 174.700 -0.346 0.000 0.999 36 T CA -0.581 61.385 62.100 -0.223 0.000 0.983 36 T CB 1.723 70.392 68.868 -0.332 0.000 0.968 36 T HN 0.016 nan 8.240 nan 0.000 0.446 37 F N 3.530 123.232 119.950 -0.413 0.000 2.412 37 F HA 0.598 5.126 4.527 0.001 0.000 0.348 37 F C -1.242 174.255 175.800 -0.505 0.000 1.102 37 F CA -0.168 57.655 58.000 -0.296 0.000 1.196 37 F CB 0.361 39.275 39.000 -0.145 0.000 1.144 37 F HN 0.531 nan 8.300 nan 0.000 0.541 38 Y N 1.997 121.742 120.300 -0.926 0.000 2.689 38 Y HA 0.582 5.135 4.550 0.005 0.000 0.333 38 Y C -0.406 174.883 175.900 -1.018 0.000 1.190 38 Y CA -1.371 56.329 58.100 -0.668 0.000 1.063 38 Y CB 1.924 40.214 38.460 -0.283 0.000 1.294 38 Y HN 0.537 nan 8.280 nan 0.000 0.466 39 S N 1.235 116.755 115.700 -0.300 0.000 2.551 39 S HA 0.031 4.499 4.470 -0.002 0.000 0.333 39 S C -1.222 173.383 174.600 0.010 0.000 0.664 39 S CA -0.967 57.135 58.200 -0.163 0.000 0.708 39 S CB -0.281 62.794 63.200 -0.208 0.000 1.040 39 S HN 0.742 nan 8.310 nan 0.000 0.544 40 N N 3.162 121.896 118.700 0.057 0.000 3.014 40 N HA -0.114 4.625 4.740 -0.002 0.000 0.271 40 N C 1.244 176.772 175.510 0.029 0.000 1.559 40 N CA 0.716 53.801 53.050 0.059 0.000 0.979 40 N CB -0.193 38.329 38.487 0.058 0.000 1.259 40 N HN 0.589 nan 8.380 nan 0.000 0.623 41 K N -0.054 120.372 120.400 0.045 0.000 2.283 41 K HA -0.164 4.154 4.320 -0.002 0.000 0.202 41 K C 1.547 178.217 176.600 0.117 0.000 1.048 41 K CA 1.089 57.404 56.287 0.045 0.000 0.948 41 K CB 0.098 32.620 32.500 0.038 0.000 0.742 41 K HN 0.602 nan 8.250 nan 0.000 0.458 42 E N 1.548 121.829 120.200 0.134 0.000 2.401 42 E HA -0.186 4.163 4.350 -0.002 0.000 0.199 42 E C 1.695 178.131 176.600 -0.274 0.000 1.023 42 E CA 0.969 57.406 56.400 0.062 0.000 0.859 42 E CB -0.620 29.191 29.700 0.186 0.000 0.780 42 E HN 0.462 nan 8.360 nan 0.000 0.523 43 I N -0.152 120.252 120.570 -0.277 0.000 2.700 43 I HA -0.135 4.034 4.170 -0.002 0.000 0.261 43 I C 2.268 178.171 176.117 -0.357 0.000 1.219 43 I CA 0.725 61.757 61.300 -0.447 0.000 1.463 43 I CB -0.973 36.843 38.000 -0.308 0.000 1.092 43 I HN 0.125 nan 8.210 nan 0.000 0.452 44 F N 0.581 120.357 119.950 -0.290 0.000 2.202 44 F HA -0.142 4.382 4.527 -0.005 0.000 0.301 44 F C 2.009 177.654 175.800 -0.258 0.000 1.082 44 F CA 1.369 59.201 58.000 -0.280 0.000 1.313 44 F CB -0.973 37.835 39.000 -0.322 0.000 1.024 44 F HN 0.118 nan 8.300 nan 0.000 0.495 45 L N 0.539 120.804 121.223 -1.597 0.000 2.109 45 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 45 L C 2.873 179.439 176.870 -0.506 0.000 1.086 45 L CA 1.451 55.603 54.840 -1.146 0.000 0.760 45 L CB -0.522 40.849 42.059 -1.148 0.000 0.910 45 L HN 0.308 nan 8.230 nan 0.000 0.437 46 R N -0.165 120.078 120.500 -0.427 0.000 2.081 46 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 46 R C 1.990 178.187 176.300 -0.172 0.000 1.131 46 R CA 1.383 57.343 56.100 -0.233 0.000 0.960 46 R CB 0.027 30.195 30.300 -0.220 0.000 0.856 46 R HN 0.348 nan 8.270 nan 0.000 0.436 47 E N 0.960 121.045 120.200 -0.193 0.000 2.031 47 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 47 E C 2.170 178.713 176.600 -0.095 0.000 0.994 47 E CA 1.167 57.494 56.400 -0.123 0.000 0.800 47 E CB -0.361 29.268 29.700 -0.117 0.000 0.752 47 E HN 0.411 nan 8.360 nan 0.000 0.447 48 L N 0.507 121.656 121.223 -0.122 0.000 2.042 48 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 48 L C 2.618 179.453 176.870 -0.057 0.000 1.076 48 L CA 1.006 55.801 54.840 -0.075 0.000 0.749 48 L CB -0.507 41.503 42.059 -0.082 0.000 0.893 48 L HN 0.087 nan 8.230 nan 0.000 0.432 49 I N -0.785 119.737 120.570 -0.080 0.000 2.315 49 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 49 I C 2.620 178.732 176.117 -0.008 0.000 1.117 49 I CA 0.971 62.248 61.300 -0.039 0.000 1.404 49 I CB -0.227 37.744 38.000 -0.048 0.000 1.071 49 I HN 0.173 nan 8.210 nan 0.000 0.419 50 S N 0.817 116.505 115.700 -0.020 0.000 2.356 50 S HA -0.145 4.324 4.470 -0.002 0.000 0.223 50 S C 1.799 176.402 174.600 0.006 0.000 1.032 50 S CA 1.256 59.458 58.200 0.004 0.000 1.005 50 S CB -0.340 62.854 63.200 -0.010 0.000 0.867 50 S HN 0.451 nan 8.310 nan 0.000 0.449 51 N N 1.257 119.950 118.700 -0.011 0.000 2.188 51 N HA 0.013 4.751 4.740 -0.002 0.000 0.184 51 N C 1.848 177.346 175.510 -0.019 0.000 1.018 51 N CA 0.855 53.895 53.050 -0.016 0.000 0.858 51 N CB -0.420 38.055 38.487 -0.019 0.000 0.989 51 N HN 0.235 nan 8.380 nan 0.000 0.426 52 S N 0.323 116.014 115.700 -0.016 0.000 2.368 52 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 52 S C 2.083 176.662 174.600 -0.034 0.000 1.030 52 S CA 1.230 59.414 58.200 -0.027 0.000 0.999 52 S CB -0.328 62.864 63.200 -0.014 0.000 0.844 52 S HN 0.432 nan 8.310 nan 0.000 0.459 53 S N 1.348 117.065 115.700 0.028 0.000 2.382 53 S HA -0.170 4.298 4.470 -0.002 0.000 0.228 53 S C 1.396 176.059 174.600 0.104 0.000 1.027 53 S CA 1.488 59.759 58.200 0.119 0.000 0.991 53 S CB -0.477 62.839 63.200 0.194 0.000 0.823 53 S HN 0.395 nan 8.310 nan 0.000 0.469 54 D N 1.392 121.822 120.400 0.051 0.000 2.149 54 D HA 0.095 4.734 4.640 -0.002 0.000 0.201 54 D C 2.261 178.570 176.300 0.015 0.000 0.972 54 D CA 1.233 55.258 54.000 0.042 0.000 0.835 54 D CB -0.711 40.096 40.800 0.013 0.000 0.966 54 D HN 0.517 nan 8.370 nan 0.000 0.476 55 A N 0.498 123.303 122.820 -0.025 0.000 2.019 55 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 55 A C 2.305 179.838 177.584 -0.084 0.000 1.164 55 A CA 0.848 52.856 52.037 -0.048 0.000 0.644 55 A CB -0.607 18.356 19.000 -0.062 0.000 0.805 55 A HN 0.195 nan 8.150 nan 0.000 0.449 56 L N -0.903 120.228 121.223 -0.152 0.000 2.095 56 L HA -0.104 4.234 4.340 -0.002 0.000 0.204 56 L C 2.017 178.844 176.870 -0.072 0.000 1.080 56 L CA 1.038 55.696 54.840 -0.304 0.000 0.759 56 L CB -0.471 41.046 42.059 -0.904 0.000 0.914 56 L HN 0.225 nan 8.230 nan 0.000 0.439 57 D N 0.500 120.967 120.400 0.111 0.000 2.123 57 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 57 D C 2.159 178.606 176.300 0.245 0.000 0.992 57 D CA 1.243 55.399 54.000 0.260 0.000 0.833 57 D CB -0.036 40.916 40.800 0.253 0.000 0.954 57 D HN 0.217 nan 8.370 nan 0.000 0.455 58 K N 0.104 120.584 120.400 0.134 0.000 2.147 58 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 58 K C 2.059 178.709 176.600 0.083 0.000 1.049 58 K CA 0.354 56.711 56.287 0.117 0.000 0.936 58 K CB 0.109 32.640 32.500 0.052 0.000 0.722 58 K HN 0.117 nan 8.250 nan 0.000 0.446 59 I N 1.460 122.040 120.570 0.018 0.000 2.226 59 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 59 I C 2.173 178.283 176.117 -0.011 0.000 1.100 59 I CA 1.451 62.734 61.300 -0.028 0.000 1.374 59 I CB -0.524 37.426 38.000 -0.084 0.000 1.057 59 I HN 0.197 nan 8.210 nan 0.000 0.413 60 R N -0.722 119.781 120.500 0.004 0.000 2.096 60 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 60 R C 2.233 178.423 176.300 -0.183 0.000 1.127 60 R CA 1.406 57.455 56.100 -0.085 0.000 0.968 60 R CB -0.362 29.878 30.300 -0.099 0.000 0.861 60 R HN 0.357 nan 8.270 nan 0.000 0.440 61 Y N 0.321 120.628 120.300 0.012 0.000 2.365 61 Y HA -0.072 4.480 4.550 0.004 0.000 0.293 61 Y C 2.211 178.112 175.900 0.002 0.000 1.119 61 Y CA 0.680 58.785 58.100 0.008 0.000 1.203 61 Y CB 0.046 38.513 38.460 0.011 0.000 1.026 61 Y HN -0.015 nan 8.280 nan 0.000 0.549 62 E N -0.080 120.192 120.200 0.120 0.000 2.267 62 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 62 E C 2.333 178.953 176.600 0.033 0.000 0.998 62 E CA 1.139 57.578 56.400 0.066 0.000 0.830 62 E CB -0.205 29.513 29.700 0.031 0.000 0.751 62 E HN 0.231 nan 8.360 nan 0.000 0.491 63 S N -0.664 115.040 115.700 0.008 0.000 2.442 63 S HA -0.122 4.346 4.470 -0.002 0.000 0.236 63 S C 1.696 176.296 174.600 -0.000 0.000 1.007 63 S CA 0.814 59.007 58.200 -0.012 0.000 0.965 63 S CB -0.163 63.012 63.200 -0.042 0.000 0.773 63 S HN 0.317 nan 8.310 nan 0.000 0.504 64 L N 1.018 122.253 121.223 0.020 0.000 2.179 64 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 64 L C 2.705 179.593 176.870 0.031 0.000 1.096 64 L CA 1.473 56.331 54.840 0.030 0.000 0.779 64 L CB -0.641 41.457 42.059 0.065 0.000 0.922 64 L HN 0.507 nan 8.230 nan 0.000 0.443 65 T N -5.670 108.906 114.554 0.036 0.000 3.022 65 T HA 0.063 4.411 4.350 -0.002 0.000 0.250 65 T C 0.308 175.021 174.700 0.023 0.000 1.060 65 T CA -0.068 62.050 62.100 0.031 0.000 1.013 65 T CB 0.225 69.115 68.868 0.037 0.000 0.982 65 T HN 0.023 nan 8.240 nan 0.000 0.508 66 D N 1.219 121.629 120.400 0.018 0.000 2.668 66 D HA 0.353 4.991 4.640 -0.002 0.000 0.247 66 D C -2.409 173.892 176.300 0.001 0.000 1.268 66 D CA -2.063 51.944 54.000 0.011 0.000 0.842 66 D CB 1.498 42.306 40.800 0.014 0.000 1.399 66 D HN -0.123 nan 8.370 nan 0.000 0.530 67 P HA -0.180 nan 4.420 nan 0.000 0.220 67 P C 1.522 178.816 177.300 -0.010 0.000 1.144 67 P CA 1.051 64.147 63.100 -0.007 0.000 0.800 67 P CB 0.204 31.902 31.700 -0.004 0.000 0.772 68 S N 0.040 115.735 115.700 -0.008 0.000 2.400 68 S HA -0.216 4.253 4.470 -0.002 0.000 0.232 68 S C 1.788 176.377 174.600 -0.018 0.000 1.025 68 S CA 1.116 59.310 58.200 -0.010 0.000 0.993 68 S CB -0.907 62.289 63.200 -0.006 0.000 0.808 68 S HN 0.178 nan 8.310 nan 0.000 0.478 69 K N 0.441 120.828 120.400 -0.022 0.000 2.152 69 K HA -0.028 4.290 4.320 -0.002 0.000 0.206 69 K C 1.835 178.414 176.600 -0.035 0.000 1.048 69 K CA 0.983 57.250 56.287 -0.033 0.000 0.933 69 K CB -0.520 31.958 32.500 -0.037 0.000 0.721 69 K HN 0.321 nan 8.250 nan 0.000 0.447 70 L N 1.987 123.193 121.223 -0.029 0.000 2.187 70 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 70 L C 1.254 178.109 176.870 -0.026 0.000 1.100 70 L CA 1.711 56.533 54.840 -0.029 0.000 0.765 70 L CB -0.855 41.190 42.059 -0.024 0.000 0.904 70 L HN 0.167 nan 8.230 nan 0.000 0.437 71 D N -1.449 118.937 120.400 -0.024 0.000 2.352 71 D HA -0.028 4.611 4.640 -0.002 0.000 0.232 71 D C 0.994 177.280 176.300 -0.024 0.000 1.055 71 D CA 0.175 54.163 54.000 -0.020 0.000 0.891 71 D CB 0.159 40.949 40.800 -0.016 0.000 0.897 71 D HN 0.117 nan 8.370 nan 0.000 0.529 72 S N -0.391 115.290 115.700 -0.031 0.000 2.548 72 S HA 0.346 4.815 4.470 -0.002 0.000 0.277 72 S C 1.466 176.046 174.600 -0.034 0.000 1.315 72 S CA -0.474 57.704 58.200 -0.037 0.000 1.050 72 S CB 1.435 64.604 63.200 -0.051 0.000 0.918 72 S HN 0.221 nan 8.310 nan 0.000 0.497 73 G N 3.861 112.643 108.800 -0.031 0.000 2.623 73 G HA2 0.055 4.014 3.960 -0.002 0.000 0.214 73 G HA3 0.055 4.014 3.960 -0.002 0.000 0.214 73 G C 0.216 175.096 174.900 -0.034 0.000 1.138 73 G CA -0.059 45.026 45.100 -0.025 0.000 0.794 73 G HN 0.643 nan 8.290 nan 0.000 0.535 74 K N 1.590 121.958 120.400 -0.054 0.000 2.451 74 K HA 0.198 4.516 4.320 -0.002 0.000 0.280 74 K C -0.454 176.077 176.600 -0.116 0.000 1.020 74 K CA 0.086 56.320 56.287 -0.088 0.000 1.008 74 K CB 0.655 33.090 32.500 -0.109 0.000 0.917 74 K HN 0.268 nan 8.250 nan 0.000 0.478 75 E N 2.780 122.889 120.200 -0.150 0.000 2.289 75 E HA 0.105 4.453 4.350 -0.002 0.000 0.278 75 E C -0.548 175.844 176.600 -0.348 0.000 1.032 75 E CA -0.240 56.067 56.400 -0.156 0.000 0.854 75 E CB 0.509 30.188 29.700 -0.036 0.000 1.046 75 E HN 0.305 nan 8.360 nan 0.000 0.409 76 L N 5.331 126.445 121.223 -0.182 0.000 2.363 76 L HA 0.277 4.616 4.340 -0.002 0.000 0.286 76 L C -0.342 176.481 176.870 -0.079 0.000 1.106 76 L CA -0.276 54.437 54.840 -0.212 0.000 0.859 76 L CB -0.972 41.008 42.059 -0.131 0.000 1.223 76 L HN 0.712 nan 8.230 nan 0.000 0.446 77 H N 2.413 121.455 119.070 -0.045 0.000 2.960 77 H HA 0.667 5.221 4.556 -0.003 0.000 0.323 77 H C -1.121 174.209 175.328 0.005 0.000 1.326 77 H CA -1.341 54.725 56.048 0.031 0.000 1.124 77 H CB 1.133 30.937 29.762 0.070 0.000 1.853 77 H HN 0.256 nan 8.280 nan 0.000 0.536 78 I N 1.590 122.315 120.570 0.259 0.000 2.466 78 I HA 0.348 4.517 4.170 -0.002 0.000 0.289 78 I C -0.920 175.243 176.117 0.076 0.000 1.026 78 I CA -0.889 60.496 61.300 0.142 0.000 1.078 78 I CB 1.667 39.723 38.000 0.094 0.000 1.249 78 I HN 0.397 nan 8.210 nan 0.000 0.429 79 N N 6.910 125.649 118.700 0.065 0.000 2.362 79 N HA 0.628 5.366 4.740 -0.002 0.000 0.298 79 N C -1.022 174.541 175.510 0.089 0.000 1.048 79 N CA -0.483 52.624 53.050 0.096 0.000 0.858 79 N CB 2.553 41.029 38.487 -0.018 0.000 1.218 79 N HN 0.452 nan 8.380 nan 0.000 0.488 80 L N 2.476 123.795 121.223 0.160 0.000 2.322 80 L HA 0.616 4.955 4.340 -0.002 0.000 0.281 80 L C -0.251 176.713 176.870 0.156 0.000 1.014 80 L CA -0.621 54.288 54.840 0.114 0.000 0.815 80 L CB 1.212 43.323 42.059 0.086 0.000 1.247 80 L HN 0.361 nan 8.230 nan 0.000 0.421 81 I N 4.440 125.058 120.570 0.079 0.000 2.521 81 I HA 0.299 4.468 4.170 -0.002 0.000 0.277 81 I C -2.460 173.686 176.117 0.049 0.000 1.054 81 I CA -1.688 59.649 61.300 0.061 0.000 1.117 81 I CB 1.788 39.771 38.000 -0.029 0.000 1.217 81 I HN 0.312 nan 8.210 nan 0.000 0.469 82 P HA 0.164 nan 4.420 nan 0.000 0.286 82 P C -0.997 176.327 177.300 0.040 0.000 1.269 82 P CA -0.294 62.840 63.100 0.058 0.000 0.787 82 P CB 1.279 33.022 31.700 0.071 0.000 0.920 83 N N 3.179 121.894 118.700 0.024 0.000 2.531 83 N HA 0.116 4.854 4.740 -0.002 0.000 0.268 83 N C 0.559 176.081 175.510 0.019 0.000 1.023 83 N CA -0.374 52.686 53.050 0.018 0.000 0.896 83 N CB 1.104 39.593 38.487 0.003 0.000 1.233 83 N HN 0.162 nan 8.380 nan 0.000 0.512 84 K N 1.715 122.129 120.400 0.023 0.000 2.217 84 K HA -0.123 4.196 4.320 -0.002 0.000 0.202 84 K C 1.344 177.957 176.600 0.022 0.000 1.051 84 K CA 0.791 57.092 56.287 0.023 0.000 0.952 84 K CB 0.361 32.874 32.500 0.021 0.000 0.736 84 K HN 0.443 nan 8.250 nan 0.000 0.453 85 Q N 1.661 121.474 119.800 0.021 0.000 2.046 85 Q HA -0.145 4.193 4.340 -0.002 0.000 0.200 85 Q C 0.967 176.982 176.000 0.026 0.000 0.975 85 Q CA 1.820 57.636 55.803 0.022 0.000 0.836 85 Q CB 0.172 28.922 28.738 0.020 0.000 0.896 85 Q HN 0.187 nan 8.270 nan 0.000 0.428 86 D N -0.842 119.574 120.400 0.025 0.000 2.350 86 D HA 0.062 4.701 4.640 -0.002 0.000 0.213 86 D C -0.040 176.283 176.300 0.038 0.000 1.031 86 D CA 0.236 54.257 54.000 0.035 0.000 0.861 86 D CB 0.108 40.925 40.800 0.028 0.000 0.926 86 D HN 0.247 nan 8.370 nan 0.000 0.520 87 R N 0.480 120.996 120.500 0.027 0.000 3.423 87 R HA -0.151 4.188 4.340 -0.002 0.000 0.271 87 R C -0.851 175.451 176.300 0.003 0.000 1.093 87 R CA 0.956 57.073 56.100 0.028 0.000 0.730 87 R CB -2.126 28.202 30.300 0.047 0.000 1.190 87 R HN 0.344 nan 8.270 nan 0.000 0.437 88 T N -2.141 112.392 114.554 -0.034 0.000 2.908 88 T HA 0.668 5.017 4.350 -0.002 0.000 0.290 88 T C -0.589 174.083 174.700 -0.046 0.000 1.034 88 T CA -1.075 60.962 62.100 -0.105 0.000 1.010 88 T CB 2.193 70.933 68.868 -0.214 0.000 1.068 88 T HN 0.150 nan 8.240 nan 0.000 0.481 89 L N 1.749 122.945 121.223 -0.044 0.000 2.376 89 L HA 0.714 5.053 4.340 -0.002 0.000 0.275 89 L C -0.731 176.136 176.870 -0.006 0.000 0.987 89 L CA -0.082 54.767 54.840 0.015 0.000 0.828 89 L CB 1.990 44.100 42.059 0.085 0.000 1.249 89 L HN 0.954 nan 8.230 nan 0.000 0.409 90 T N 6.174 120.728 114.554 -0.001 0.000 2.807 90 T HA 0.656 5.005 4.350 -0.002 0.000 0.279 90 T C -0.463 174.242 174.700 0.009 0.000 0.993 90 T CA -0.055 62.040 62.100 -0.009 0.000 0.970 90 T CB 1.063 69.913 68.868 -0.030 0.000 0.950 90 T HN 0.373 nan 8.240 nan 0.000 0.441 91 I N 3.257 123.834 120.570 0.011 0.000 2.354 91 I HA 0.380 4.549 4.170 -0.002 0.000 0.286 91 I C -0.405 175.717 176.117 0.008 0.000 1.007 91 I CA -0.590 60.717 61.300 0.012 0.000 1.167 91 I CB 1.398 39.401 38.000 0.005 0.000 1.320 91 I HN 0.307 nan 8.210 nan 0.000 0.458 92 V N 5.593 125.512 119.914 0.008 0.000 2.417 92 V HA 0.522 4.641 4.120 -0.002 0.000 0.291 92 V C -0.429 175.689 176.094 0.040 0.000 1.024 92 V CA -0.559 61.748 62.300 0.011 0.000 0.861 92 V CB 1.637 33.453 31.823 -0.012 0.000 0.985 92 V HN 0.856 nan 8.190 nan 0.000 0.436 93 D N 1.860 122.275 120.400 0.024 0.000 2.450 93 D HA 0.555 5.194 4.640 -0.002 0.000 0.238 93 D C 0.197 176.483 176.300 -0.024 0.000 1.020 93 D CA -0.471 53.539 54.000 0.016 0.000 1.010 93 D CB 1.958 42.740 40.800 -0.030 0.000 1.342 93 D HN 0.477 nan 8.370 nan 0.000 0.530 94 T N -1.976 112.524 114.554 -0.090 0.000 3.308 94 T HA 0.552 4.901 4.350 -0.002 0.000 0.270 94 T C 0.783 175.381 174.700 -0.169 0.000 0.992 94 T CA -0.604 61.406 62.100 -0.150 0.000 0.931 94 T CB -0.112 68.593 68.868 -0.272 0.000 1.142 94 T HN 0.535 nan 8.240 nan 0.000 0.525 95 G N 0.979 109.693 108.800 -0.145 0.000 2.509 95 G HA2 0.486 4.444 3.960 -0.002 0.000 0.269 95 G HA3 0.486 4.444 3.960 -0.002 0.000 0.269 95 G C 0.816 175.641 174.900 -0.125 0.000 1.416 95 G CA -0.759 44.252 45.100 -0.149 0.000 1.052 95 G HN 0.268 nan 8.290 nan 0.000 0.542 96 I N 0.093 120.594 120.570 -0.114 0.000 2.264 96 I HA 0.147 4.316 4.170 -0.002 0.000 0.248 96 I C 1.525 177.550 176.117 -0.153 0.000 1.111 96 I CA 2.215 63.426 61.300 -0.149 0.000 1.382 96 I CB -0.602 37.343 38.000 -0.092 0.000 1.060 96 I HN 1.161 nan 8.210 nan 0.000 0.418 97 G N 0.067 108.847 108.800 -0.033 0.000 2.728 97 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.294 97 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.294 97 G C -0.396 174.613 174.900 0.181 0.000 1.342 97 G CA -0.129 45.003 45.100 0.054 0.000 0.866 97 G HN 0.249 nan 8.290 nan 0.000 0.534 98 M N 1.374 121.075 119.600 0.168 0.000 2.213 98 M HA 0.425 4.904 4.480 -0.002 0.000 0.286 98 M C 0.831 177.158 176.300 0.044 0.000 1.008 98 M CA -0.278 55.072 55.300 0.085 0.000 0.937 98 M CB 2.344 34.928 32.600 -0.027 0.000 1.600 98 M HN 1.163 nan 8.290 nan 0.000 0.450 99 T N -0.990 113.492 114.554 -0.121 0.000 2.667 99 T HA 0.187 4.535 4.350 -0.002 0.000 0.305 99 T C 1.109 175.661 174.700 -0.247 0.000 1.022 99 T CA -0.203 61.814 62.100 -0.137 0.000 0.995 99 T CB 1.035 69.752 68.868 -0.252 0.000 1.026 99 T HN 0.789 nan 8.240 nan 0.000 0.527 100 K N 0.204 120.352 120.400 -0.420 0.000 2.032 100 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 100 K C 2.564 178.976 176.600 -0.313 0.000 1.048 100 K CA 1.455 57.362 56.287 -0.634 0.000 0.927 100 K CB -0.992 31.147 32.500 -0.602 0.000 0.712 100 K HN 0.745 nan 8.250 nan 0.000 0.441 101 A N 1.870 124.568 122.820 -0.204 0.000 1.917 101 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 101 A C 1.671 179.167 177.584 -0.147 0.000 1.182 101 A CA 2.204 54.154 52.037 -0.145 0.000 0.633 101 A CB -0.610 18.329 19.000 -0.102 0.000 0.819 101 A HN 0.396 nan 8.150 nan 0.000 0.448 102 D N -0.100 120.207 120.400 -0.156 0.000 2.123 102 D HA -0.129 4.510 4.640 -0.002 0.000 0.196 102 D C 1.942 178.143 176.300 -0.164 0.000 0.992 102 D CA 0.986 54.902 54.000 -0.139 0.000 0.833 102 D CB -0.401 40.326 40.800 -0.123 0.000 0.954 102 D HN 0.451 nan 8.370 nan 0.000 0.455 103 L N -0.003 121.108 121.223 -0.187 0.000 2.017 103 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 103 L C 2.336 179.109 176.870 -0.162 0.000 1.073 103 L CA 0.672 55.395 54.840 -0.194 0.000 0.745 103 L CB -0.152 41.831 42.059 -0.126 0.000 0.894 103 L HN -0.011 nan 8.230 nan 0.000 0.432 104 I N -0.000 120.471 120.570 -0.165 0.000 2.163 104 I HA -0.278 3.891 4.170 -0.002 0.000 0.240 104 I C 2.237 178.289 176.117 -0.108 0.000 1.081 104 I CA 1.296 62.485 61.300 -0.185 0.000 1.353 104 I CB -0.562 37.192 38.000 -0.410 0.000 1.054 104 I HN 0.269 nan 8.210 nan 0.000 0.407 105 N N 0.768 119.406 118.700 -0.104 0.000 2.120 105 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 105 N C 1.295 176.771 175.510 -0.057 0.000 1.024 105 N CA 1.271 54.286 53.050 -0.059 0.000 0.852 105 N CB -0.560 37.894 38.487 -0.055 0.000 1.003 105 N HN 0.436 nan 8.380 nan 0.000 0.424 106 N N 0.131 118.765 118.700 -0.110 0.000 2.299 106 N HA 0.112 4.850 4.740 -0.002 0.000 0.187 106 N C 0.420 175.806 175.510 -0.206 0.000 1.099 106 N CA 0.137 53.108 53.050 -0.133 0.000 0.867 106 N CB 0.872 39.267 38.487 -0.154 0.000 0.974 106 N HN 0.226 nan 8.380 nan 0.000 0.477 107 L N -0.226 120.839 121.223 -0.264 0.000 3.209 107 L HA 0.382 4.721 4.340 -0.002 0.000 0.279 107 L C 0.853 177.641 176.870 -0.136 0.000 1.301 107 L CA -0.231 54.374 54.840 -0.392 0.000 1.004 107 L CB 0.549 42.032 42.059 -0.960 0.000 1.402 107 L HN 0.168 nan 8.230 nan 0.000 0.577 108 G N -1.150 107.693 108.800 0.072 0.000 3.382 108 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.214 108 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.214 108 G C 0.855 175.964 174.900 0.348 0.000 1.025 108 G CA 0.370 45.661 45.100 0.317 0.000 0.869 108 G HN 0.112 nan 8.290 nan 0.000 0.458 109 T N 1.017 115.711 114.554 0.234 0.000 2.978 109 T HA 0.327 4.676 4.350 -0.002 0.000 0.262 109 T C 0.988 175.775 174.700 0.145 0.000 1.063 109 T CA 0.690 62.922 62.100 0.219 0.000 1.140 109 T CB -0.196 68.772 68.868 0.168 0.000 0.886 109 T HN 0.168 nan 8.240 nan 0.000 0.470 110 I N 2.105 122.737 120.570 0.103 0.000 2.385 110 I HA 0.479 4.648 4.170 -0.002 0.000 0.294 110 I C 0.759 176.922 176.117 0.078 0.000 0.988 110 I CA -1.319 60.026 61.300 0.075 0.000 1.265 110 I CB 0.698 38.724 38.000 0.043 0.000 1.388 110 I HN 0.097 nan 8.210 nan 0.000 0.480 111 A N 7.272 130.132 122.820 0.066 0.000 2.531 111 A HA 0.174 4.493 4.320 -0.002 0.000 0.236 111 A C 0.243 177.857 177.584 0.051 0.000 1.062 111 A CA 0.013 52.084 52.037 0.057 0.000 0.760 111 A CB 0.098 19.127 19.000 0.049 0.000 0.995 111 A HN 0.603 nan 8.150 nan 0.000 0.501 112 K N 1.838 122.270 120.400 0.053 0.000 2.307 112 K HA 0.229 4.548 4.320 -0.002 0.000 0.263 112 K C 1.081 177.716 176.600 0.059 0.000 0.973 112 K CA 0.162 56.482 56.287 0.055 0.000 0.846 112 K CB 1.711 34.252 32.500 0.069 0.000 1.100 112 K HN 0.846 nan 8.250 nan 0.000 0.438 113 S N 1.056 116.786 115.700 0.051 0.000 2.537 113 S HA -0.072 4.397 4.470 -0.002 0.000 0.240 113 S C 1.326 175.978 174.600 0.086 0.000 0.981 113 S CA 1.174 59.407 58.200 0.055 0.000 0.948 113 S CB 0.009 63.231 63.200 0.037 0.000 0.759 113 S HN 0.699 nan 8.310 nan 0.000 0.531 114 G N 0.277 109.147 108.800 0.116 0.000 3.020 114 G HA2 0.136 4.095 3.960 -0.002 0.000 0.217 114 G HA3 0.136 4.095 3.960 -0.002 0.000 0.217 114 G C 1.135 176.197 174.900 0.271 0.000 1.144 114 G CA 0.486 45.719 45.100 0.222 0.000 0.760 114 G HN 0.514 nan 8.290 nan 0.000 0.548 115 T N 1.645 116.296 114.554 0.161 0.000 2.607 115 T HA -0.176 4.172 4.350 -0.002 0.000 0.267 115 T C 2.304 177.065 174.700 0.102 0.000 1.049 115 T CA 1.567 63.740 62.100 0.123 0.000 1.162 115 T CB -0.143 68.754 68.868 0.049 0.000 0.863 115 T HN 0.315 nan 8.240 nan 0.000 0.424 116 K N 1.331 121.779 120.400 0.079 0.000 2.026 116 K HA 0.064 4.383 4.320 -0.002 0.000 0.208 116 K C 2.815 179.446 176.600 0.052 0.000 1.048 116 K CA 1.165 57.479 56.287 0.045 0.000 0.929 116 K CB -0.445 32.080 32.500 0.042 0.000 0.713 116 K HN 0.310 nan 8.250 nan 0.000 0.439 117 A N 1.636 124.531 122.820 0.124 0.000 1.892 117 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 117 A C 2.044 179.664 177.584 0.060 0.000 1.188 117 A CA 1.515 53.656 52.037 0.172 0.000 0.631 117 A CB -0.765 18.435 19.000 0.334 0.000 0.822 117 A HN 0.335 nan 8.150 nan 0.000 0.447 118 F N 0.185 119.979 119.950 -0.260 0.000 2.134 118 F HA -0.114 4.426 4.527 0.022 0.000 0.299 118 F C 2.315 177.879 175.800 -0.393 0.000 1.097 118 F CA 1.705 59.250 58.000 -0.759 0.000 1.264 118 F CB -0.472 38.114 39.000 -0.690 0.000 1.001 118 F HN 0.161 nan 8.300 nan 0.000 0.479 119 M N -0.347 119.068 119.600 -0.309 0.000 2.213 119 M HA -0.204 4.275 4.480 -0.002 0.000 0.263 119 M C 2.044 178.178 176.300 -0.277 0.000 1.062 119 M CA 1.684 56.783 55.300 -0.335 0.000 1.105 119 M CB -0.521 31.986 32.600 -0.155 0.000 1.385 119 M HN 0.174 nan 8.290 nan 0.000 0.417 120 E N 0.354 120.446 120.200 -0.179 0.000 2.072 120 E HA -0.124 4.225 4.350 -0.002 0.000 0.190 120 E C 2.158 178.678 176.600 -0.135 0.000 0.982 120 E CA 1.104 57.437 56.400 -0.111 0.000 0.803 120 E CB -0.086 29.593 29.700 -0.035 0.000 0.755 120 E HN 0.492 nan 8.360 nan 0.000 0.453 121 A N 1.477 124.186 122.820 -0.184 0.000 1.865 121 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 121 A C 2.210 179.663 177.584 -0.219 0.000 1.191 121 A CA 1.163 53.109 52.037 -0.153 0.000 0.623 121 A CB -0.840 18.074 19.000 -0.144 0.000 0.826 121 A HN 0.158 nan 8.150 nan 0.000 0.444 122 L N -0.717 120.240 121.223 -0.442 0.000 2.081 122 L HA -0.307 4.031 4.340 -0.002 0.000 0.212 122 L C 2.858 179.643 176.870 -0.141 0.000 1.080 122 L CA 1.833 56.457 54.840 -0.360 0.000 0.754 122 L CB -0.564 41.163 42.059 -0.553 0.000 0.893 122 L HN 0.538 nan 8.230 nan 0.000 0.433 123 Q N -0.717 119.001 119.800 -0.137 0.000 2.291 123 Q HA -0.082 4.257 4.340 -0.002 0.000 0.205 123 Q C 1.773 177.749 176.000 -0.039 0.000 0.970 123 Q CA 1.093 56.855 55.803 -0.067 0.000 0.876 123 Q CB -0.086 28.612 28.738 -0.067 0.000 0.935 123 Q HN 0.521 nan 8.270 nan 0.000 0.455 124 A N 0.133 122.927 122.820 -0.044 0.000 2.370 124 A HA 0.404 4.723 4.320 -0.002 0.000 0.238 124 A C 1.210 178.794 177.584 -0.000 0.000 1.289 124 A CA 0.448 52.476 52.037 -0.014 0.000 0.885 124 A CB -0.321 18.675 19.000 -0.006 0.000 0.961 124 A HN 0.376 nan 8.150 nan 0.000 0.499 125 G N -1.369 107.431 108.800 -0.000 0.000 2.160 125 G HA2 0.063 4.022 3.960 -0.002 0.000 0.251 125 G HA3 0.063 4.022 3.960 -0.002 0.000 0.251 125 G C 0.453 175.373 174.900 0.033 0.000 1.008 125 G CA 0.394 45.511 45.100 0.028 0.000 0.724 125 G HN 1.595 nan 8.290 nan 0.000 0.514 126 A N -0.523 122.299 122.820 0.003 0.000 2.386 126 A HA 0.570 4.889 4.320 -0.002 0.000 0.248 126 A C 0.392 177.999 177.584 0.038 0.000 1.082 126 A CA 0.504 52.560 52.037 0.032 0.000 0.789 126 A CB 0.356 19.376 19.000 0.033 0.000 1.025 126 A HN 0.573 nan 8.150 nan 0.000 0.490 127 D N 0.378 120.825 120.400 0.078 0.000 2.390 127 D HA 0.160 4.799 4.640 -0.002 0.000 0.249 127 D C 1.095 177.437 176.300 0.069 0.000 1.144 127 D CA -0.099 53.946 54.000 0.074 0.000 0.880 127 D CB 0.401 41.252 40.800 0.085 0.000 1.182 127 D HN 0.372 nan 8.370 nan 0.000 0.451 128 I N 3.122 123.676 120.570 -0.026 0.000 2.502 128 I HA -0.242 3.926 4.170 -0.002 0.000 0.258 128 I C 2.006 178.150 176.117 0.045 0.000 1.172 128 I CA 1.262 62.522 61.300 -0.068 0.000 1.430 128 I CB -0.266 37.507 38.000 -0.379 0.000 1.086 128 I HN 0.465 nan 8.210 nan 0.000 0.440 129 S N -0.254 115.464 115.700 0.031 0.000 2.465 129 S HA -0.171 4.297 4.470 -0.002 0.000 0.241 129 S C 1.862 176.487 174.600 0.043 0.000 1.000 129 S CA 1.167 59.378 58.200 0.018 0.000 0.964 129 S CB -0.253 62.968 63.200 0.036 0.000 0.763 129 S HN 0.425 nan 8.310 nan 0.000 0.512 130 M N 0.571 120.244 119.600 0.122 0.000 2.595 130 M HA 0.171 4.650 4.480 -0.002 0.000 0.248 130 M C 1.856 178.126 176.300 -0.049 0.000 1.119 130 M CA 0.313 55.714 55.300 0.169 0.000 1.079 130 M CB -1.178 31.673 32.600 0.418 0.000 1.472 130 M HN 0.429 nan 8.290 nan 0.000 0.501 131 I N 0.863 121.240 120.570 -0.322 0.000 2.181 131 I HA -0.297 3.871 4.170 -0.002 0.000 0.247 131 I C 2.183 178.083 176.117 -0.362 0.000 1.081 131 I CA 1.843 62.681 61.300 -0.769 0.000 1.340 131 I CB -0.266 37.500 38.000 -0.390 0.000 1.036 131 I HN 0.335 nan 8.210 nan 0.000 0.417 132 G N -0.589 108.115 108.800 -0.161 0.000 2.440 132 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 132 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 132 G C 1.444 176.298 174.900 -0.076 0.000 1.154 132 G CA 0.626 45.671 45.100 -0.092 0.000 0.767 132 G HN 0.534 nan 8.290 nan 0.000 0.552 133 Q N -0.821 118.936 119.800 -0.071 0.000 2.515 133 Q HA 0.107 4.446 4.340 -0.002 0.000 0.212 133 Q C 1.305 177.137 176.000 -0.280 0.000 0.970 133 Q CA 0.282 55.997 55.803 -0.147 0.000 0.941 133 Q CB -0.031 28.607 28.738 -0.168 0.000 0.998 133 Q HN 0.587 nan 8.270 nan 0.000 0.518 134 F N -1.071 118.753 119.950 -0.211 0.000 2.695 134 F HA 0.256 4.774 4.527 -0.014 0.000 0.303 134 F C 1.434 177.164 175.800 -0.117 0.000 1.091 134 F CA 0.478 58.374 58.000 -0.173 0.000 1.300 134 F CB 1.055 39.883 39.000 -0.288 0.000 1.071 134 F HN 0.090 nan 8.300 nan 0.000 0.578 135 G N 0.543 109.351 108.800 0.014 0.000 2.141 135 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.231 135 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.231 135 G C 0.338 175.276 174.900 0.064 0.000 0.984 135 G CA 0.316 45.429 45.100 0.023 0.000 0.660 135 G HN 0.637 nan 8.290 nan 0.000 0.525 136 V N -2.911 117.038 119.914 0.058 0.000 2.872 136 V HA 0.720 4.838 4.120 -0.002 0.000 0.367 136 V C 1.630 177.829 176.094 0.175 0.000 1.343 136 V CA 0.853 63.267 62.300 0.191 0.000 1.219 136 V CB 0.047 31.982 31.823 0.187 0.000 1.308 136 V HN 0.902 nan 8.190 nan 0.000 0.610 137 G N 0.595 109.424 108.800 0.048 0.000 2.470 137 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.220 137 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.220 137 G C 1.068 175.964 174.900 -0.007 0.000 1.121 137 G CA 1.265 46.360 45.100 -0.007 0.000 0.766 137 G HN 0.670 nan 8.290 nan 0.000 0.553 138 F N 0.632 120.474 119.950 -0.180 0.000 2.234 138 F HA -0.001 4.519 4.527 -0.012 0.000 0.299 138 F C 1.955 177.555 175.800 -0.335 0.000 1.087 138 F CA 0.759 58.548 58.000 -0.353 0.000 1.340 138 F CB 0.036 38.687 39.000 -0.581 0.000 1.031 138 F HN 0.210 nan 8.300 nan 0.000 0.500 139 Y N 0.235 120.572 120.300 0.062 0.000 2.632 139 Y HA -0.048 4.487 4.550 -0.025 0.000 0.301 139 Y C 2.624 178.537 175.900 0.023 0.000 1.172 139 Y CA 0.608 58.767 58.100 0.098 0.000 1.328 139 Y CB -1.117 37.422 38.460 0.131 0.000 1.016 139 Y HN 0.185 nan 8.280 nan 0.000 0.529 140 S N -0.540 115.154 115.700 -0.010 0.000 2.453 140 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 140 S C 2.243 176.775 174.600 -0.114 0.000 1.005 140 S CA 0.521 58.704 58.200 -0.027 0.000 0.949 140 S CB -0.474 62.701 63.200 -0.041 0.000 0.774 140 S HN 0.381 nan 8.310 nan 0.000 0.510 141 A N 0.750 123.381 122.820 -0.315 0.000 2.024 141 A HA -0.027 4.292 4.320 -0.002 0.000 0.220 141 A C 1.657 178.944 177.584 -0.495 0.000 1.164 141 A CA 1.141 52.890 52.037 -0.480 0.000 0.643 141 A CB -1.044 17.442 19.000 -0.857 0.000 0.806 141 A HN 0.659 nan 8.150 nan 0.000 0.451 142 Y N -0.297 119.903 120.300 -0.166 0.000 2.529 142 Y HA 0.168 4.714 4.550 -0.007 0.000 0.290 142 Y C 1.714 177.577 175.900 -0.062 0.000 1.177 142 Y CA 0.213 58.273 58.100 -0.066 0.000 1.305 142 Y CB -0.275 38.200 38.460 0.025 0.000 1.047 142 Y HN 0.216 nan 8.280 nan 0.000 0.522 143 L N -0.920 120.279 121.223 -0.041 0.000 2.179 143 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 143 L C 1.877 178.674 176.870 -0.121 0.000 1.096 143 L CA 1.056 55.871 54.840 -0.042 0.000 0.779 143 L CB -0.216 41.805 42.059 -0.064 0.000 0.922 143 L HN 0.262 nan 8.230 nan 0.000 0.443 144 V N -5.043 114.692 119.914 -0.298 0.000 3.548 144 V HA 0.514 4.633 4.120 -0.002 0.000 0.279 144 V C 0.579 176.531 176.094 -0.237 0.000 1.446 144 V CA -0.048 62.060 62.300 -0.320 0.000 1.023 144 V CB 0.171 31.562 31.823 -0.719 0.000 0.820 144 V HN 0.087 nan 8.190 nan 0.000 0.438 145 A N 1.389 124.062 122.820 -0.246 0.000 2.331 145 A HA 0.699 5.017 4.320 -0.002 0.000 0.320 145 A C 0.809 178.369 177.584 -0.041 0.000 1.138 145 A CA 0.083 52.017 52.037 -0.172 0.000 0.790 145 A CB 1.200 20.018 19.000 -0.303 0.000 1.206 145 A HN 0.512 nan 8.150 nan 0.000 0.470 146 E N 1.614 121.845 120.200 0.052 0.000 2.385 146 E HA 0.073 4.422 4.350 -0.002 0.000 0.194 146 E C 0.385 177.094 176.600 0.182 0.000 1.013 146 E CA 0.579 57.056 56.400 0.128 0.000 0.866 146 E CB 0.192 29.948 29.700 0.094 0.000 0.832 146 E HN 0.491 nan 8.360 nan 0.000 0.500 147 K N 0.602 121.086 120.400 0.140 0.000 2.543 147 K HA 0.387 4.706 4.320 -0.002 0.000 0.255 147 K C -1.964 174.754 176.600 0.197 0.000 0.934 147 K CA -0.695 55.702 56.287 0.183 0.000 0.810 147 K CB 2.661 35.176 32.500 0.025 0.000 1.315 147 K HN -0.048 nan 8.250 nan 0.000 0.433 148 V N 2.656 122.733 119.914 0.272 0.000 2.487 148 V HA 0.437 4.556 4.120 -0.002 0.000 0.298 148 V C -0.747 175.649 176.094 0.505 0.000 1.028 148 V CA -0.671 61.809 62.300 0.300 0.000 0.860 148 V CB 1.913 33.841 31.823 0.175 0.000 0.991 148 V HN 0.881 nan 8.190 nan 0.000 0.427 149 T N 4.122 118.924 114.554 0.414 0.000 2.797 149 T HA 0.602 4.951 4.350 -0.002 0.000 0.279 149 T C -0.435 174.474 174.700 0.348 0.000 0.991 149 T CA -0.442 61.904 62.100 0.409 0.000 0.979 149 T CB 1.654 70.719 68.868 0.328 0.000 0.943 149 T HN 0.344 nan 8.240 nan 0.000 0.444 150 V N 5.243 125.397 119.914 0.400 0.000 2.376 150 V HA 0.388 4.507 4.120 -0.002 0.000 0.287 150 V C -0.388 175.826 176.094 0.199 0.000 1.015 150 V CA -0.908 61.518 62.300 0.209 0.000 0.834 150 V CB 1.069 32.883 31.823 -0.015 0.000 1.001 150 V HN 0.752 nan 8.190 nan 0.000 0.428 151 I N 3.876 124.529 120.570 0.138 0.000 2.331 151 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 151 I C 0.299 176.471 176.117 0.091 0.000 0.998 151 I CA 0.257 61.631 61.300 0.124 0.000 1.267 151 I CB 1.318 39.373 38.000 0.092 0.000 1.386 151 I HN 0.573 nan 8.210 nan 0.000 0.476 152 T N 5.592 120.216 114.554 0.116 0.000 2.933 152 T HA 0.546 4.895 4.350 -0.002 0.000 0.305 152 T C -0.996 173.780 174.700 0.127 0.000 1.092 152 T CA -0.628 61.531 62.100 0.099 0.000 1.008 152 T CB 1.699 70.620 68.868 0.088 0.000 1.102 152 T HN 0.546 nan 8.240 nan 0.000 0.469 153 K N 2.718 123.175 120.400 0.096 0.000 2.613 153 K HA 0.454 4.773 4.320 -0.002 0.000 0.248 153 K C -1.670 174.998 176.600 0.113 0.000 0.959 153 K CA -0.606 55.738 56.287 0.095 0.000 0.855 153 K CB 0.753 33.274 32.500 0.036 0.000 1.143 153 K HN 0.803 nan 8.250 nan 0.000 0.437 154 H N 2.913 122.017 119.070 0.057 0.000 2.499 154 H HA 0.411 4.964 4.556 -0.004 0.000 0.340 154 H C 0.592 175.938 175.328 0.031 0.000 1.148 154 H CA -0.595 55.476 56.048 0.039 0.000 1.215 154 H CB 1.260 31.052 29.762 0.050 0.000 1.529 154 H HN 0.646 nan 8.280 nan 0.000 0.510 155 N N 2.403 121.110 118.700 0.011 0.000 2.094 155 N HA -0.178 4.561 4.740 -0.002 0.000 0.191 155 N C 0.712 176.357 175.510 0.224 0.000 1.023 155 N CA 1.456 54.558 53.050 0.086 0.000 0.857 155 N CB -0.137 38.331 38.487 -0.031 0.000 1.013 155 N HN 0.694 nan 8.380 nan 0.000 0.426 156 D N 0.120 120.795 120.400 0.458 0.000 2.263 156 D HA -0.034 4.604 4.640 -0.002 0.000 0.208 156 D C 0.416 176.789 176.300 0.121 0.000 0.971 156 D CA 1.109 55.226 54.000 0.196 0.000 0.867 156 D CB 0.102 40.933 40.800 0.051 0.000 0.929 156 D HN 0.266 nan 8.370 nan 0.000 0.492 157 D N -1.284 119.209 120.400 0.155 0.000 2.781 157 D HA 0.166 4.805 4.640 -0.002 0.000 0.295 157 D C -0.252 176.102 176.300 0.089 0.000 1.143 157 D CA -0.472 53.613 54.000 0.142 0.000 1.076 157 D CB 1.325 42.259 40.800 0.224 0.000 1.444 157 D HN -0.330 nan 8.370 nan 0.000 0.567 158 E N 0.282 120.485 120.200 0.005 0.000 2.385 158 E HA 0.175 4.523 4.350 -0.002 0.000 0.254 158 E C -0.312 176.074 176.600 -0.356 0.000 1.228 158 E CA -0.302 55.957 56.400 -0.235 0.000 0.956 158 E CB 0.350 29.772 29.700 -0.464 0.000 1.116 158 E HN 0.303 nan 8.360 nan 0.000 0.507 159 Q N 0.277 119.862 119.800 -0.358 0.000 2.261 159 Q HA 0.285 4.624 4.340 -0.002 0.000 0.252 159 Q C -1.385 174.341 176.000 -0.458 0.000 0.915 159 Q CA -0.203 55.459 55.803 -0.236 0.000 0.915 159 Q CB 0.493 29.170 28.738 -0.101 0.000 1.204 159 Q HN 0.341 nan 8.270 nan 0.000 0.421 160 Y N 0.421 120.763 120.300 0.070 0.000 2.570 160 Y HA 0.718 5.269 4.550 0.001 0.000 0.345 160 Y C -0.479 175.491 175.900 0.117 0.000 1.014 160 Y CA -0.959 57.197 58.100 0.094 0.000 1.063 160 Y CB 2.306 40.828 38.460 0.103 0.000 1.272 160 Y HN 0.671 nan 8.280 nan 0.000 0.477 161 A N 1.434 124.447 122.820 0.321 0.000 2.356 161 A HA 0.575 4.894 4.320 -0.002 0.000 0.310 161 A C -1.913 175.899 177.584 0.380 0.000 1.075 161 A CA -0.593 51.617 52.037 0.288 0.000 0.746 161 A CB 0.553 19.677 19.000 0.206 0.000 1.221 161 A HN 0.868 nan 8.150 nan 0.000 0.443 162 W N 1.929 123.323 121.300 0.158 0.000 2.570 162 W HA 0.695 5.357 4.660 0.004 0.000 0.337 162 W C -0.375 176.264 176.519 0.200 0.000 1.067 162 W CA -0.324 57.125 57.345 0.175 0.000 1.229 162 W CB 1.051 30.565 29.460 0.090 0.000 1.355 162 W HN 0.776 nan 8.180 nan 0.000 0.555 163 E N 3.575 123.720 120.200 -0.093 0.000 2.354 163 E HA 0.376 4.725 4.350 -0.002 0.000 0.283 163 E C -1.917 174.420 176.600 -0.437 0.000 0.938 163 E CA -0.548 55.809 56.400 -0.072 0.000 0.777 163 E CB 2.021 31.773 29.700 0.086 0.000 1.222 163 E HN 0.258 nan 8.360 nan 0.000 0.423 164 S N 1.986 117.594 115.700 -0.152 0.000 2.603 164 S HA 0.309 4.778 4.470 -0.002 0.000 0.274 164 S C -0.618 174.177 174.600 0.325 0.000 1.168 164 S CA -0.524 57.703 58.200 0.044 0.000 0.963 164 S CB 1.581 64.846 63.200 0.108 0.000 1.078 164 S HN 0.368 nan 8.310 nan 0.000 0.477 165 S N 3.042 118.874 115.700 0.220 0.000 2.660 165 S HA 0.598 5.067 4.470 -0.002 0.000 0.227 165 S C 0.862 175.585 174.600 0.205 0.000 0.948 165 S CA 0.364 58.710 58.200 0.244 0.000 0.948 165 S CB -0.549 62.727 63.200 0.126 0.000 0.779 165 S HN 1.553 nan 8.310 nan 0.000 0.487 166 A N 0.650 123.574 122.820 0.172 0.000 5.920 166 A HA 0.234 4.552 4.320 -0.002 0.000 0.242 166 A C 1.148 178.799 177.584 0.112 0.000 2.290 166 A CA 0.165 52.222 52.037 0.033 0.000 0.705 166 A CB -1.697 17.213 19.000 -0.149 0.000 0.960 166 A HN 1.709 nan 8.150 nan 0.000 0.345 167 G N -2.404 106.437 108.800 0.068 0.000 2.132 167 G HA2 0.428 4.387 3.960 -0.002 0.000 0.234 167 G HA3 0.428 4.387 3.960 -0.002 0.000 0.234 167 G C 1.328 176.295 174.900 0.112 0.000 0.989 167 G CA 0.886 46.032 45.100 0.076 0.000 0.676 167 G HN 3.203 nan 8.290 nan 0.000 0.522 168 G N -2.057 106.860 108.800 0.196 0.000 2.279 168 G HA2 0.172 4.130 3.960 -0.002 0.000 0.223 168 G HA3 0.172 4.130 3.960 -0.002 0.000 0.223 168 G C 0.686 175.805 174.900 0.366 0.000 1.015 168 G CA 1.286 46.539 45.100 0.254 0.000 0.621 168 G HN 2.465 nan 8.290 nan 0.000 0.506 169 S N -0.432 115.425 115.700 0.262 0.000 2.732 169 S HA 0.920 5.389 4.470 -0.002 0.000 0.293 169 S C -0.803 173.754 174.600 -0.072 0.000 1.159 169 S CA -0.296 57.900 58.200 -0.007 0.000 0.847 169 S CB 2.424 65.549 63.200 -0.126 0.000 1.169 169 S HN 1.795 nan 8.310 nan 0.000 0.501 170 F N -1.149 118.502 119.950 -0.499 0.000 2.641 170 F HA 0.798 5.328 4.527 0.006 0.000 0.308 170 F C -0.649 174.929 175.800 -0.369 0.000 1.105 170 F CA -0.748 56.897 58.000 -0.592 0.000 0.964 170 F CB 1.186 39.558 39.000 -1.047 0.000 1.294 170 F HN 0.808 nan 8.300 nan 0.000 0.442 171 T N 0.214 114.605 114.554 -0.271 0.000 2.925 171 T HA 0.819 5.168 4.350 -0.002 0.000 0.285 171 T C -1.163 173.540 174.700 0.004 0.000 1.021 171 T CA -0.823 61.184 62.100 -0.155 0.000 1.042 171 T CB 1.737 70.550 68.868 -0.092 0.000 1.037 171 T HN 0.729 nan 8.240 nan 0.000 0.481 172 V N 3.170 123.172 119.914 0.147 0.000 2.588 172 V HA 0.737 4.856 4.120 -0.002 0.000 0.304 172 V C -0.107 176.123 176.094 0.226 0.000 1.042 172 V CA -0.983 61.469 62.300 0.253 0.000 0.877 172 V CB 1.632 33.624 31.823 0.282 0.000 0.996 172 V HN 1.140 nan 8.190 nan 0.000 0.425 173 R N 1.398 122.053 120.500 0.259 0.000 2.808 173 R HA 0.704 5.042 4.340 -0.002 0.000 0.272 173 R C -0.619 175.848 176.300 0.278 0.000 0.995 173 R CA -0.733 55.498 56.100 0.220 0.000 0.917 173 R CB 1.640 32.017 30.300 0.128 0.000 1.217 173 R HN 0.592 nan 8.270 nan 0.000 0.471 174 T N -0.682 113.976 114.554 0.173 0.000 2.752 174 T HA 0.066 4.415 4.350 -0.002 0.000 0.295 174 T C -0.162 174.527 174.700 -0.019 0.000 0.923 174 T CA -0.601 61.492 62.100 -0.012 0.000 1.112 174 T CB 0.662 69.506 68.868 -0.041 0.000 0.884 174 T HN 0.556 nan 8.240 nan 0.000 0.525 175 D N 3.031 123.402 120.400 -0.048 0.000 2.343 175 D HA 0.184 4.823 4.640 -0.002 0.000 0.255 175 D C 1.211 177.493 176.300 -0.030 0.000 1.187 175 D CA -0.256 53.741 54.000 -0.005 0.000 0.875 175 D CB 1.046 41.861 40.800 0.026 0.000 1.136 175 D HN 0.716 nan 8.370 nan 0.000 0.469 176 T N 0.421 114.971 114.554 -0.008 0.000 3.129 176 T HA 0.397 4.746 4.350 -0.002 0.000 0.267 176 T C 1.010 175.709 174.700 -0.001 0.000 1.018 176 T CA -0.263 61.830 62.100 -0.012 0.000 0.903 176 T CB 0.195 69.058 68.868 -0.008 0.000 1.067 176 T HN 0.247 nan 8.240 nan 0.000 0.549 177 G N 1.414 110.219 108.800 0.008 0.000 2.516 177 G HA2 0.359 4.318 3.960 -0.002 0.000 0.276 177 G HA3 0.359 4.318 3.960 -0.002 0.000 0.276 177 G C -0.290 174.614 174.900 0.006 0.000 1.390 177 G CA -0.838 44.270 45.100 0.014 0.000 1.050 177 G HN 0.671 nan 8.290 nan 0.000 0.519 178 E N 0.579 120.784 120.200 0.008 0.000 2.585 178 E HA 0.082 4.431 4.350 -0.002 0.000 0.252 178 E C -2.089 174.511 176.600 -0.000 0.000 0.981 178 E CA -0.924 55.478 56.400 0.002 0.000 0.943 178 E CB 0.091 29.792 29.700 0.002 0.000 0.923 178 E HN 0.014 nan 8.360 nan 0.000 0.486 179 P HA -0.036 nan 4.420 nan 0.000 0.269 179 P C -0.146 177.149 177.300 -0.007 0.000 1.209 179 P CA 0.223 63.318 63.100 -0.009 0.000 0.776 179 P CB 0.563 32.255 31.700 -0.012 0.000 0.876 180 M N 0.338 119.934 119.600 -0.006 0.000 2.292 180 M HA 0.403 4.881 4.480 -0.002 0.000 0.286 180 M C 0.696 176.989 176.300 -0.011 0.000 1.002 180 M CA 0.121 55.417 55.300 -0.006 0.000 1.029 180 M CB 0.249 32.850 32.600 0.001 0.000 1.537 180 M HN 0.380 nan 8.290 nan 0.000 0.543 181 G N 2.410 111.202 108.800 -0.013 0.000 2.888 181 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.441 181 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.441 181 G C -0.632 174.253 174.900 -0.024 0.000 1.461 181 G CA -0.229 44.859 45.100 -0.020 0.000 0.897 181 G HN 0.795 nan 8.290 nan 0.000 0.547 182 R N 0.511 120.988 120.500 -0.038 0.000 2.505 182 R HA 0.363 4.702 4.340 -0.002 0.000 0.274 182 R C 1.197 177.465 176.300 -0.053 0.000 0.955 182 R CA 2.411 58.479 56.100 -0.054 0.000 1.109 182 R CB -0.489 29.759 30.300 -0.088 0.000 0.890 182 R HN 2.583 nan 8.270 nan 0.000 0.415 183 G N 1.506 110.280 108.800 -0.043 0.000 2.316 183 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.349 183 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.349 183 G C -1.358 173.536 174.900 -0.010 0.000 1.274 183 G CA -0.454 44.623 45.100 -0.039 0.000 1.018 183 G HN 0.616 nan 8.290 nan 0.000 0.486 184 T N 0.499 115.045 114.554 -0.013 0.000 2.916 184 T HA 0.629 4.978 4.350 -0.002 0.000 0.298 184 T C -0.614 174.088 174.700 0.004 0.000 1.031 184 T CA -0.575 61.523 62.100 -0.003 0.000 0.993 184 T CB 1.894 70.748 68.868 -0.024 0.000 1.045 184 T HN 0.723 nan 8.240 nan 0.000 0.454 185 K N 2.878 123.289 120.400 0.019 0.000 2.413 185 K HA 0.634 4.953 4.320 -0.002 0.000 0.257 185 K C -1.415 175.209 176.600 0.040 0.000 0.946 185 K CA -0.607 55.693 56.287 0.022 0.000 0.823 185 K CB 1.231 33.744 32.500 0.022 0.000 1.109 185 K HN 0.366 nan 8.250 nan 0.000 0.427 186 V N 6.584 126.520 119.914 0.036 0.000 2.370 186 V HA 0.378 4.497 4.120 -0.002 0.000 0.279 186 V C -0.128 175.987 176.094 0.035 0.000 1.029 186 V CA -0.684 61.650 62.300 0.057 0.000 0.870 186 V CB 1.101 32.959 31.823 0.059 0.000 0.984 186 V HN 0.674 nan 8.190 nan 0.000 0.451 187 I N 6.408 127.007 120.570 0.049 0.000 2.328 187 I HA 0.407 4.575 4.170 -0.002 0.000 0.287 187 I C -0.470 175.617 176.117 -0.050 0.000 1.012 187 I CA -0.321 60.966 61.300 -0.022 0.000 1.195 187 I CB 1.237 39.219 38.000 -0.029 0.000 1.350 187 I HN 0.343 nan 8.210 nan 0.000 0.464 188 L N 6.416 127.576 121.223 -0.104 0.000 2.257 188 L HA 0.365 4.703 4.340 -0.002 0.000 0.290 188 L C -0.480 176.297 176.870 -0.156 0.000 1.044 188 L CA -0.676 54.096 54.840 -0.112 0.000 0.810 188 L CB 0.274 42.252 42.059 -0.136 0.000 1.193 188 L HN 0.531 nan 8.230 nan 0.000 0.425 189 H N 3.972 123.023 119.070 -0.033 0.000 2.911 189 H HA 0.309 4.863 4.556 -0.003 0.000 0.273 189 H C -0.224 175.086 175.328 -0.029 0.000 1.157 189 H CA -0.322 55.721 56.048 -0.008 0.000 1.402 189 H CB 0.323 30.097 29.762 0.020 0.000 1.463 189 H HN 0.400 nan 8.280 nan 0.000 0.475 190 L N 3.254 124.505 121.223 0.047 0.000 2.453 190 L HA 0.083 4.422 4.340 -0.002 0.000 0.272 190 L C 0.636 177.532 176.870 0.044 0.000 1.182 190 L CA -0.159 54.691 54.840 0.017 0.000 0.858 190 L CB 0.330 42.400 42.059 0.019 0.000 1.120 190 L HN 0.521 nan 8.230 nan 0.000 0.474 191 K N 1.972 122.390 120.400 0.030 0.000 2.440 191 K HA -0.056 4.263 4.320 -0.002 0.000 0.270 191 K C 1.245 177.871 176.600 0.045 0.000 0.980 191 K CA 0.005 56.318 56.287 0.044 0.000 0.953 191 K CB 0.535 33.062 32.500 0.044 0.000 0.925 191 K HN 0.659 nan 8.250 nan 0.000 0.497 192 E N 1.624 121.850 120.200 0.043 0.000 2.209 192 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 192 E C 0.552 177.172 176.600 0.033 0.000 0.993 192 E CA 1.651 58.073 56.400 0.037 0.000 0.819 192 E CB -0.109 29.611 29.700 0.033 0.000 0.745 192 E HN 0.656 nan 8.360 nan 0.000 0.477 193 D N 0.279 120.703 120.400 0.040 0.000 2.328 193 D HA -0.074 4.565 4.640 -0.002 0.000 0.221 193 D C 0.863 177.189 176.300 0.044 0.000 1.072 193 D CA 0.123 54.147 54.000 0.040 0.000 0.850 193 D CB 0.117 40.949 40.800 0.053 0.000 0.922 193 D HN 0.153 nan 8.370 nan 0.000 0.516 194 Q N 0.579 120.410 119.800 0.053 0.000 2.175 194 Q HA 0.066 4.405 4.340 -0.002 0.000 0.225 194 Q C 1.309 177.339 176.000 0.051 0.000 0.837 194 Q CA 0.192 56.048 55.803 0.088 0.000 1.032 194 Q CB 0.506 29.331 28.738 0.145 0.000 1.137 194 Q HN 0.435 nan 8.270 nan 0.000 0.483 195 T N -1.733 112.824 114.554 0.005 0.000 3.077 195 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 195 T C 1.465 176.125 174.700 -0.067 0.000 1.146 195 T CA 1.247 63.343 62.100 -0.006 0.000 1.091 195 T CB -0.089 68.778 68.868 -0.001 0.000 0.892 195 T HN 0.542 nan 8.240 nan 0.000 0.533 196 E N 0.254 120.334 120.200 -0.199 0.000 2.268 196 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 196 E C 0.923 177.327 176.600 -0.325 0.000 0.995 196 E CA 0.822 57.038 56.400 -0.307 0.000 0.836 196 E CB -0.680 28.739 29.700 -0.469 0.000 0.763 196 E HN 0.647 nan 8.360 nan 0.000 0.491 197 Y N 0.802 121.137 120.300 0.060 0.000 2.553 197 Y HA 0.163 4.714 4.550 0.002 0.000 0.303 197 Y C 1.597 177.542 175.900 0.075 0.000 1.194 197 Y CA 0.312 58.471 58.100 0.098 0.000 1.305 197 Y CB 0.004 38.553 38.460 0.149 0.000 1.045 197 Y HN 0.050 nan 8.280 nan 0.000 0.514 198 L N -0.937 120.351 121.223 0.108 0.000 2.590 198 L HA 0.122 4.460 4.340 -0.002 0.000 0.227 198 L C 0.536 177.437 176.870 0.052 0.000 1.099 198 L CA 0.089 54.976 54.840 0.079 0.000 0.872 198 L CB 0.165 42.253 42.059 0.049 0.000 1.088 198 L HN -0.042 nan 8.230 nan 0.000 0.479 199 E N 1.206 121.424 120.200 0.030 0.000 2.313 199 E HA -0.023 4.326 4.350 -0.002 0.000 0.276 199 E C 0.690 177.308 176.600 0.030 0.000 1.031 199 E CA 0.017 56.426 56.400 0.016 0.000 0.857 199 E CB 1.472 31.165 29.700 -0.012 0.000 1.040 199 E HN 0.309 nan 8.360 nan 0.000 0.408 200 E N 3.687 123.901 120.200 0.023 0.000 2.153 200 E HA -0.230 4.118 4.350 -0.002 0.000 0.194 200 E C 1.778 178.386 176.600 0.014 0.000 0.988 200 E CA 1.019 57.432 56.400 0.021 0.000 0.811 200 E CB 0.076 29.782 29.700 0.010 0.000 0.746 200 E HN 0.321 nan 8.360 nan 0.000 0.466 201 R N 0.425 120.930 120.500 0.008 0.000 2.090 201 R HA -0.054 4.285 4.340 -0.002 0.000 0.228 201 R C 2.421 178.729 176.300 0.014 0.000 1.110 201 R CA 1.297 57.400 56.100 0.004 0.000 0.973 201 R CB -0.043 30.256 30.300 -0.002 0.000 0.869 201 R HN 0.081 nan 8.270 nan 0.000 0.440 202 R N 0.965 121.475 120.500 0.018 0.000 2.075 202 R HA -0.021 4.318 4.340 -0.002 0.000 0.232 202 R C 2.036 178.389 176.300 0.089 0.000 1.126 202 R CA 1.492 57.614 56.100 0.036 0.000 0.963 202 R CB -0.509 29.785 30.300 -0.011 0.000 0.858 202 R HN 0.266 nan 8.270 nan 0.000 0.435 203 I N 0.410 121.034 120.570 0.090 0.000 2.179 203 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 203 I C 2.128 178.273 176.117 0.046 0.000 1.088 203 I CA 1.591 62.947 61.300 0.094 0.000 1.357 203 I CB -0.318 37.734 38.000 0.086 0.000 1.051 203 I HN 0.204 nan 8.210 nan 0.000 0.409 204 K N 0.466 120.880 120.400 0.023 0.000 2.097 204 K HA -0.224 4.095 4.320 -0.002 0.000 0.205 204 K C 2.061 178.659 176.600 -0.003 0.000 1.050 204 K CA 1.325 57.611 56.287 -0.001 0.000 0.938 204 K CB -0.136 32.357 32.500 -0.012 0.000 0.718 204 K HN 0.311 nan 8.250 nan 0.000 0.442 205 E N 1.465 121.673 120.200 0.013 0.000 2.038 205 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 205 E C 2.008 178.617 176.600 0.015 0.000 1.000 205 E CA 1.611 58.017 56.400 0.010 0.000 0.803 205 E CB -0.123 29.594 29.700 0.028 0.000 0.750 205 E HN 0.428 nan 8.360 nan 0.000 0.448 206 I N -1.505 119.104 120.570 0.066 0.000 2.676 206 I HA -0.117 4.051 4.170 -0.002 0.000 0.259 206 I C 1.914 178.071 176.117 0.068 0.000 1.194 206 I CA 0.608 61.980 61.300 0.120 0.000 1.473 206 I CB -0.129 37.975 38.000 0.173 0.000 1.096 206 I HN -0.009 nan 8.210 nan 0.000 0.443 207 V N 2.018 121.932 119.914 -0.000 0.000 2.302 207 V HA -0.204 3.914 4.120 -0.002 0.000 0.243 207 V C 2.673 178.720 176.094 -0.078 0.000 1.036 207 V CA 2.196 64.474 62.300 -0.037 0.000 1.020 207 V CB -0.767 31.032 31.823 -0.040 0.000 0.657 207 V HN 0.385 nan 8.190 nan 0.000 0.453 208 K N 1.079 121.428 120.400 -0.086 0.000 2.152 208 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 208 K C 2.073 178.567 176.600 -0.176 0.000 1.048 208 K CA 1.778 57.989 56.287 -0.127 0.000 0.933 208 K CB -0.334 32.110 32.500 -0.093 0.000 0.721 208 K HN 0.411 nan 8.250 nan 0.000 0.447 209 K N -1.591 118.704 120.400 -0.175 0.000 2.186 209 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 209 K C 0.869 177.197 176.600 -0.454 0.000 1.052 209 K CA 1.174 57.271 56.287 -0.316 0.000 0.965 209 K CB 0.089 32.372 32.500 -0.361 0.000 0.746 209 K HN 0.362 nan 8.250 nan 0.000 0.457 210 H N -2.128 116.878 119.070 -0.107 0.000 3.457 210 H HA 0.252 4.808 4.556 -0.001 0.000 0.255 210 H C -0.014 175.245 175.328 -0.115 0.000 1.082 210 H CA -0.028 55.962 56.048 -0.097 0.000 1.189 210 H CB 1.376 31.081 29.762 -0.094 0.000 1.511 210 H HN -0.035 nan 8.280 nan 0.000 0.527 211 S N 1.490 117.163 115.700 -0.044 0.000 2.809 211 S HA -0.033 4.435 4.470 -0.002 0.000 0.248 211 S C 1.540 176.043 174.600 -0.160 0.000 1.071 211 S CA -0.393 57.766 58.200 -0.070 0.000 1.059 211 S CB 0.569 63.743 63.200 -0.043 0.000 0.923 211 S HN 0.379 nan 8.310 nan 0.000 0.516 212 Q N 1.145 120.738 119.800 -0.346 0.000 2.167 212 Q HA 0.000 4.339 4.340 -0.002 0.000 0.202 212 Q C 0.490 176.190 176.000 -0.501 0.000 0.970 212 Q CA 1.395 56.896 55.803 -0.503 0.000 0.855 212 Q CB -0.758 27.547 28.738 -0.722 0.000 0.911 212 Q HN 0.655 nan 8.270 nan 0.000 0.438 213 F N 1.330 121.272 119.950 -0.014 0.000 2.663 213 F HA 0.306 4.830 4.527 -0.005 0.000 0.299 213 F C 0.556 176.341 175.800 -0.025 0.000 1.143 213 F CA -0.762 57.225 58.000 -0.021 0.000 1.387 213 F CB 0.335 39.323 39.000 -0.020 0.000 1.019 213 F HN -0.106 nan 8.300 nan 0.000 0.523 214 I N 1.061 121.669 120.570 0.065 0.000 2.496 214 I HA 0.035 4.204 4.170 -0.002 0.000 0.285 214 I C 1.710 177.821 176.117 -0.010 0.000 1.080 214 I CA 0.237 61.568 61.300 0.052 0.000 1.404 214 I CB 0.872 38.910 38.000 0.063 0.000 1.403 214 I HN 0.250 nan 8.210 nan 0.000 0.539 215 G N 6.477 115.204 108.800 -0.122 0.000 2.559 215 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 215 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 215 G C 0.238 174.814 174.900 -0.539 0.000 1.126 215 G CA 0.428 45.310 45.100 -0.363 0.000 0.778 215 G HN 0.503 nan 8.290 nan 0.000 0.543 216 Y N -0.148 120.176 120.300 0.040 0.000 2.528 216 Y HA 0.491 5.038 4.550 -0.005 0.000 0.335 216 Y C -2.057 173.874 175.900 0.050 0.000 1.093 216 Y CA -3.081 55.047 58.100 0.048 0.000 1.134 216 Y CB 0.984 39.478 38.460 0.055 0.000 1.253 216 Y HN -0.182 nan 8.280 nan 0.000 0.478 217 P HA 0.186 nan 4.420 nan 0.000 0.268 217 P C -0.813 176.563 177.300 0.128 0.000 1.205 217 P CA 0.375 63.556 63.100 0.135 0.000 0.771 217 P CB 0.528 32.312 31.700 0.140 0.000 0.858 218 I N 2.105 122.711 120.570 0.059 0.000 2.436 218 I HA 0.284 4.453 4.170 -0.002 0.000 0.289 218 I C -0.079 176.034 176.117 -0.005 0.000 1.010 218 I CA -0.325 60.998 61.300 0.040 0.000 1.098 218 I CB 2.037 40.054 38.000 0.028 0.000 1.266 218 I HN 0.166 nan 8.210 nan 0.000 0.434 219 T N 6.533 121.086 114.554 -0.002 0.000 2.841 219 T HA 0.506 4.855 4.350 -0.002 0.000 0.283 219 T C -0.740 173.943 174.700 -0.027 0.000 1.000 219 T CA -0.478 61.572 62.100 -0.082 0.000 0.977 219 T CB 2.092 70.861 68.868 -0.165 0.000 0.979 219 T HN 0.234 nan 8.240 nan 0.000 0.446 220 L N 3.602 124.728 121.223 -0.163 0.000 2.287 220 L HA 0.654 4.993 4.340 -0.002 0.000 0.287 220 L C -1.639 175.111 176.870 -0.201 0.000 1.022 220 L CA -0.674 54.132 54.840 -0.056 0.000 0.814 220 L CB 0.126 42.157 42.059 -0.046 0.000 1.217 220 L HN 0.584 nan 8.230 nan 0.000 0.420 221 F N 5.162 125.099 119.950 -0.023 0.000 2.388 221 F HA 0.564 5.089 4.527 -0.003 0.000 0.358 221 F C -0.086 175.709 175.800 -0.009 0.000 1.122 221 F CA -0.874 57.114 58.000 -0.019 0.000 1.056 221 F CB 1.667 40.654 39.000 -0.023 0.000 1.155 221 F HN 0.109 nan 8.300 nan 0.000 0.461 222 V N 3.499 123.474 119.914 0.102 0.000 2.417 222 V HA 0.482 4.600 4.120 -0.002 0.000 0.291 222 V C 0.207 176.336 176.094 0.058 0.000 1.024 222 V CA -0.247 62.092 62.300 0.065 0.000 0.861 222 V CB 1.007 32.842 31.823 0.021 0.000 0.985 222 V HN 0.997 nan 8.190 nan 0.000 0.436 223 E N 4.167 124.399 120.200 0.054 0.000 3.607 223 E HA -0.053 4.296 4.350 -0.002 0.000 0.185 223 E C -0.052 176.571 176.600 0.039 0.000 1.011 223 E CA 0.907 57.331 56.400 0.039 0.000 2.421 223 E CB -1.061 28.655 29.700 0.027 0.000 1.651 223 E HN 1.378 nan 8.360 nan 0.000 0.508 224 K N 0.000 120.423 120.400 0.039 0.000 2.780 224 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543