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 1q3u_1_E DATA FIRST_RESID 21 DATA SEQUENCE DEVRKNLMDM FRDRQAFSEH TWKMLLSVCR SWAAWCKLNN RKWFPAEPED DATA SEQUENCE VRDYLLYLQA RGLAVKTIQQ HLGQLNMLHR RSGLPRPSDS NAVSLVMRRI DATA SEQUENCE RKENVDAGER AKQALAFERT DFDQVRSLME NSDRCQDIRN LAFLGIAYNT DATA SEQUENCE LLRIAEIARI RVKDISRTDG GRMLIHIGRT KTLVSTAGVE KALSLGVTKL DATA SEQUENCE VERWISVSGV ADDPNNYLFC RVRKNGVAAP SATSQLSTRA LEGIFEATHR DATA SEQUENCE LIYGAKDDSG QRYLAWSGHS ARVGAARDMA RAGVSIPEIM QAGGWTNVNI DATA SEQUENCE VMNYIRNLDS ETGAMVRLLE D 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.308 176.300 0.013 0.000 2.045 21 D CA 0.000 54.006 54.000 0.010 0.000 0.868 21 D CB 0.000 40.803 40.800 0.005 0.000 0.688 22 E N 1.764 121.969 120.200 0.007 0.000 2.478 22 E HA -0.002 4.348 4.350 0.000 0.000 0.198 22 E C 2.056 178.661 176.600 0.008 0.000 1.046 22 E CA 1.281 57.686 56.400 0.007 0.000 0.870 22 E CB -0.086 29.616 29.700 0.004 0.000 0.818 22 E HN 0.290 nan 8.360 nan 0.000 0.527 23 V N -0.315 119.607 119.914 0.015 0.000 2.490 23 V HA -0.243 3.877 4.120 0.000 0.000 0.250 23 V C 2.228 178.330 176.094 0.013 0.000 1.061 23 V CA 1.578 63.894 62.300 0.027 0.000 1.064 23 V CB -0.727 31.139 31.823 0.071 0.000 0.670 23 V HN 0.100 nan 8.190 nan 0.000 0.461 24 R N 0.909 121.420 120.500 0.019 0.000 2.083 24 R HA -0.160 4.180 4.340 0.000 0.000 0.237 24 R C 2.568 178.860 176.300 -0.013 0.000 1.137 24 R CA 2.172 58.276 56.100 0.007 0.000 0.951 24 R CB -0.564 29.752 30.300 0.027 0.000 0.851 24 R HN 0.643 nan 8.270 nan 0.000 0.434 25 K N 0.670 121.069 120.400 -0.001 0.000 2.032 25 K HA -0.182 4.138 4.320 0.000 0.000 0.209 25 K C 1.784 178.373 176.600 -0.017 0.000 1.048 25 K CA 1.583 57.869 56.287 -0.001 0.000 0.927 25 K CB -0.074 32.430 32.500 0.006 0.000 0.712 25 K HN 0.125 nan 8.250 nan 0.000 0.441 26 N N 1.132 119.819 118.700 -0.022 0.000 2.025 26 N HA -0.181 4.559 4.740 0.000 0.000 0.194 26 N C 2.021 177.476 175.510 -0.091 0.000 1.044 26 N CA 1.383 54.414 53.050 -0.032 0.000 0.851 26 N CB -0.370 38.107 38.487 -0.017 0.000 1.036 26 N HN 0.202 nan 8.380 nan 0.000 0.422 27 L N 0.836 121.967 121.223 -0.154 0.000 2.081 27 L HA -0.189 4.152 4.340 0.000 0.000 0.212 27 L C 2.501 179.092 176.870 -0.465 0.000 1.080 27 L CA 1.039 55.650 54.840 -0.382 0.000 0.754 27 L CB -0.243 41.590 42.059 -0.377 0.000 0.893 27 L HN 0.233 nan 8.230 nan 0.000 0.433 28 M N -0.831 118.661 119.600 -0.181 0.000 2.067 28 M HA -0.243 4.237 4.480 0.000 0.000 0.260 28 M C 1.837 178.146 176.300 0.015 0.000 1.069 28 M CA 1.745 57.024 55.300 -0.036 0.000 1.117 28 M CB -0.471 32.142 32.600 0.023 0.000 1.334 28 M HN 0.208 nan 8.290 nan 0.000 0.407 29 D N 0.107 120.510 120.400 0.004 0.000 2.182 29 D HA -0.195 4.446 4.640 0.000 0.000 0.201 29 D C 1.835 178.191 176.300 0.094 0.000 0.986 29 D CA 1.332 55.362 54.000 0.049 0.000 0.847 29 D CB -0.292 40.529 40.800 0.036 0.000 0.942 29 D HN 0.441 nan 8.370 nan 0.000 0.467 30 M N -0.480 119.148 119.600 0.047 0.000 2.132 30 M HA -0.114 4.367 4.480 0.000 0.000 0.263 30 M C 1.876 178.415 176.300 0.397 0.000 1.065 30 M CA 1.371 56.776 55.300 0.176 0.000 1.122 30 M CB -0.113 32.509 32.600 0.037 0.000 1.365 30 M HN -0.095 nan 8.290 nan 0.000 0.411 31 F N -0.436 119.636 119.950 0.204 0.000 2.325 31 F HA -0.120 4.407 4.527 0.000 0.000 0.299 31 F C 2.638 178.484 175.800 0.077 0.000 1.090 31 F CA 0.408 58.473 58.000 0.108 0.000 1.392 31 F CB -0.338 38.676 39.000 0.024 0.000 1.053 31 F HN 0.232 nan 8.300 nan 0.000 0.521 32 R N 0.787 121.443 120.500 0.261 0.000 2.073 32 R HA -0.134 4.206 4.340 0.000 0.000 0.234 32 R C 0.178 176.573 176.300 0.159 0.000 1.134 32 R CA 1.641 57.839 56.100 0.163 0.000 0.952 32 R CB -0.132 30.237 30.300 0.116 0.000 0.850 32 R HN 0.076 nan 8.270 nan 0.000 0.433 33 D N 0.578 121.096 120.400 0.197 0.000 3.133 33 D HA 0.034 4.674 4.640 0.000 0.000 0.288 33 D C 0.548 177.038 176.300 0.317 0.000 1.346 33 D CA -0.057 54.055 54.000 0.188 0.000 0.934 33 D CB 0.670 41.549 40.800 0.132 0.000 1.042 33 D HN 0.424 nan 8.370 nan 0.000 0.506 34 R N -0.100 120.618 120.500 0.364 0.000 2.276 34 R HA -0.012 4.328 4.340 0.000 0.000 0.203 34 R C 1.104 177.739 176.300 0.559 0.000 1.017 34 R CA 0.524 56.990 56.100 0.610 0.000 1.010 34 R CB -0.001 30.417 30.300 0.196 0.000 0.900 34 R HN -0.035 nan 8.270 nan 0.000 0.469 35 Q N 0.755 120.725 119.800 0.283 0.000 2.488 35 Q HA 0.051 4.391 4.340 0.000 0.000 0.211 35 Q C 1.648 177.732 176.000 0.140 0.000 0.967 35 Q CA 1.106 57.025 55.803 0.193 0.000 0.926 35 Q CB 0.267 29.066 28.738 0.102 0.000 0.992 35 Q HN 0.546 nan 8.270 nan 0.000 0.506 36 A N -0.205 122.671 122.820 0.093 0.000 2.239 36 A HA 0.115 4.435 4.320 0.000 0.000 0.209 36 A C 0.177 177.405 177.584 -0.593 0.000 1.171 36 A CA 0.427 52.306 52.037 -0.263 0.000 0.768 36 A CB 0.003 18.757 19.000 -0.410 0.000 0.790 36 A HN 0.151 nan 8.150 nan 0.000 0.478 37 F N -2.350 117.698 119.950 0.164 0.000 2.613 37 F HA 0.514 5.042 4.527 0.000 0.000 0.314 37 F C 0.616 176.520 175.800 0.174 0.000 1.075 37 F CA -0.793 57.253 58.000 0.076 0.000 0.945 37 F CB 1.455 40.347 39.000 -0.180 0.000 1.310 37 F HN -0.128 nan 8.300 nan 0.000 0.467 38 S N 0.375 116.261 115.700 0.310 0.000 2.600 38 S HA 0.086 4.556 4.470 0.000 0.000 0.265 38 S C 1.279 176.054 174.600 0.291 0.000 1.325 38 S CA -0.045 58.303 58.200 0.246 0.000 1.002 38 S CB 0.656 63.975 63.200 0.199 0.000 0.921 38 S HN 0.792 nan 8.310 nan 0.000 0.554 39 E N 1.615 121.911 120.200 0.159 0.000 2.077 39 E HA -0.232 4.118 4.350 0.000 0.000 0.193 39 E C 1.277 177.922 176.600 0.075 0.000 0.989 39 E CA 1.523 57.974 56.400 0.084 0.000 0.800 39 E CB -0.544 29.089 29.700 -0.112 0.000 0.746 39 E HN 0.768 nan 8.360 nan 0.000 0.452 40 H N 0.519 119.676 119.070 0.146 0.000 2.456 40 H HA -0.012 4.544 4.556 0.000 0.000 0.296 40 H C 1.977 177.366 175.328 0.102 0.000 1.079 40 H CA 1.732 57.846 56.048 0.110 0.000 1.322 40 H CB -0.114 29.698 29.762 0.084 0.000 1.388 40 H HN 0.288 nan 8.280 nan 0.000 0.538 41 T N -0.172 114.510 114.554 0.213 0.000 2.732 41 T HA -0.156 4.194 4.350 0.000 0.000 0.261 41 T C 1.845 176.550 174.700 0.008 0.000 1.040 41 T CA 0.989 63.132 62.100 0.071 0.000 1.145 41 T CB -0.416 68.469 68.868 0.029 0.000 0.866 41 T HN 0.437 nan 8.240 nan 0.000 0.427 42 W N 2.020 123.338 121.300 0.030 0.000 2.350 42 W HA -0.033 4.627 4.660 0.000 0.000 0.289 42 W C 2.520 179.037 176.519 -0.003 0.000 1.215 42 W CA 0.888 58.226 57.345 -0.012 0.000 1.236 42 W CB -0.080 29.382 29.460 0.003 0.000 1.130 42 W HN 0.212 nan 8.180 nan 0.000 0.541 43 K N -0.075 120.476 120.400 0.251 0.000 1.991 43 K HA -0.249 4.071 4.320 0.000 0.000 0.212 43 K C 1.954 178.624 176.600 0.116 0.000 1.049 43 K CA 1.864 58.248 56.287 0.162 0.000 0.932 43 K CB -0.389 32.205 32.500 0.158 0.000 0.717 43 K HN -0.033 nan 8.250 nan 0.000 0.441 44 M N 0.895 120.552 119.600 0.094 0.000 2.159 44 M HA -0.141 4.339 4.480 0.000 0.000 0.263 44 M C 2.298 178.606 176.300 0.013 0.000 1.063 44 M CA 0.997 56.325 55.300 0.047 0.000 1.110 44 M CB -1.193 31.429 32.600 0.036 0.000 1.374 44 M HN 0.267 nan 8.290 nan 0.000 0.411 45 L N 0.975 122.198 121.223 0.001 0.000 1.990 45 L HA -0.190 4.150 4.340 0.000 0.000 0.213 45 L C 2.226 179.129 176.870 0.055 0.000 1.072 45 L CA 1.913 56.740 54.840 -0.021 0.000 0.755 45 L CB -1.009 40.986 42.059 -0.106 0.000 0.889 45 L HN 0.245 nan 8.230 nan 0.000 0.432 46 L N -1.149 120.143 121.223 0.115 0.000 2.017 46 L HA -0.206 4.134 4.340 0.000 0.000 0.208 46 L C 2.732 179.631 176.870 0.048 0.000 1.073 46 L CA 1.552 56.452 54.840 0.099 0.000 0.745 46 L CB -0.999 41.122 42.059 0.104 0.000 0.894 46 L HN 0.437 nan 8.230 nan 0.000 0.432 47 S N -0.381 115.345 115.700 0.043 0.000 2.348 47 S HA -0.201 4.269 4.470 0.000 0.000 0.221 47 S C 2.022 176.621 174.600 -0.002 0.000 1.033 47 S CA 1.637 59.855 58.200 0.029 0.000 1.010 47 S CB -0.321 62.903 63.200 0.039 0.000 0.891 47 S HN 0.211 nan 8.310 nan 0.000 0.442 48 V N 0.939 120.813 119.914 -0.067 0.000 2.343 48 V HA -0.171 3.949 4.120 0.000 0.000 0.247 48 V C 2.591 178.678 176.094 -0.011 0.000 1.051 48 V CA 2.270 64.444 62.300 -0.210 0.000 1.036 48 V CB -0.853 30.779 31.823 -0.319 0.000 0.654 48 V HN 0.810 nan 8.190 nan 0.000 0.451 49 C N -0.074 119.259 119.300 0.055 0.000 2.413 49 C HA -0.141 4.319 4.460 0.000 0.000 0.277 49 C C 2.778 177.818 174.990 0.082 0.000 1.265 49 C CA 1.385 60.496 59.018 0.155 0.000 1.752 49 C CB -1.342 26.481 27.740 0.138 0.000 1.998 49 C HN 0.553 nan 8.230 nan 0.000 0.489 50 R N 0.075 120.588 120.500 0.021 0.000 2.066 50 R HA -0.130 4.210 4.340 0.000 0.000 0.232 50 R C 2.531 178.871 176.300 0.066 0.000 1.131 50 R CA 1.669 57.758 56.100 -0.018 0.000 0.955 50 R CB -0.736 29.560 30.300 -0.006 0.000 0.851 50 R HN 0.526 nan 8.270 nan 0.000 0.432 51 S N 0.575 116.369 115.700 0.155 0.000 2.370 51 S HA -0.203 4.268 4.470 0.000 0.000 0.226 51 S C 1.602 176.429 174.600 0.378 0.000 1.033 51 S CA 1.170 59.552 58.200 0.303 0.000 1.011 51 S CB -0.318 63.125 63.200 0.404 0.000 0.852 51 S HN 0.573 nan 8.310 nan 0.000 0.457 52 W N 1.796 123.124 121.300 0.046 0.000 2.352 52 W HA -0.196 4.464 4.660 0.000 0.000 0.322 52 W C 2.429 178.992 176.519 0.073 0.000 1.208 52 W CA 1.362 58.624 57.345 -0.139 0.000 1.286 52 W CB -0.933 28.470 29.460 -0.096 0.000 1.167 52 W HN 0.438 nan 8.180 nan 0.000 0.469 53 A N 1.202 123.967 122.820 -0.091 0.000 1.948 53 A HA -0.199 4.121 4.320 0.000 0.000 0.220 53 A C 2.100 179.557 177.584 -0.212 0.000 1.177 53 A CA 2.993 54.828 52.037 -0.336 0.000 0.636 53 A CB -1.389 17.218 19.000 -0.654 0.000 0.815 53 A HN 0.464 nan 8.150 nan 0.000 0.449 54 A N -1.340 121.437 122.820 -0.071 0.000 1.835 54 A HA -0.172 4.149 4.320 0.000 0.000 0.215 54 A C 1.985 179.570 177.584 0.001 0.000 1.199 54 A CA 1.675 53.705 52.037 -0.012 0.000 0.615 54 A CB -1.265 17.787 19.000 0.086 0.000 0.838 54 A HN 0.895 nan 8.150 nan 0.000 0.444 55 W N 0.403 121.656 121.300 -0.079 0.000 2.304 55 W HA -0.325 4.335 4.660 0.000 0.000 0.315 55 W C 2.366 178.746 176.519 -0.232 0.000 1.233 55 W CA 2.171 59.442 57.345 -0.123 0.000 1.261 55 W CB -0.776 28.720 29.460 0.059 0.000 1.150 55 W HN 0.421 nan 8.180 nan 0.000 0.494 56 C N 0.299 119.467 119.300 -0.220 0.000 2.418 56 C HA -0.166 4.294 4.460 0.000 0.000 0.280 56 C C 1.435 176.219 174.990 -0.345 0.000 1.223 56 C CA 1.050 59.825 59.018 -0.406 0.000 1.736 56 C CB -1.481 26.013 27.740 -0.409 0.000 2.056 56 C HN 0.042 nan 8.230 nan 0.000 0.459 57 K N 1.356 121.619 120.400 -0.229 0.000 2.199 57 K HA 0.281 4.602 4.320 0.000 0.000 0.226 57 K C -0.025 176.456 176.600 -0.198 0.000 1.237 57 K CA 0.302 56.484 56.287 -0.174 0.000 1.170 57 K CB -0.295 32.129 32.500 -0.126 0.000 1.418 57 K HN 0.405 nan 8.250 nan 0.000 0.255 58 L N -0.693 120.366 121.223 -0.273 0.000 5.779 58 L HA 0.097 4.437 4.340 0.000 0.000 0.585 58 L C -0.700 175.934 176.870 -0.393 0.000 0.604 58 L CA 0.612 55.285 54.840 -0.278 0.000 2.463 58 L CB -0.172 41.731 42.059 -0.260 0.000 1.850 58 L HN 0.392 nan 8.230 nan 0.000 0.564 59 N N 0.367 118.781 118.700 -0.477 0.000 2.036 59 N HA 0.215 4.955 4.740 0.000 0.000 0.228 59 N C -0.539 174.756 175.510 -0.358 0.000 1.368 59 N CA 0.251 52.976 53.050 -0.541 0.000 0.846 59 N CB 0.821 38.668 38.487 -1.066 0.000 1.145 59 N HN 0.251 nan 8.380 nan 0.000 0.502 60 N N 2.068 120.603 118.700 -0.275 0.000 2.610 60 N HA -0.152 4.588 4.740 0.000 0.000 0.271 60 N C -1.194 174.229 175.510 -0.144 0.000 1.146 60 N CA 0.895 53.844 53.050 -0.167 0.000 0.711 60 N CB -0.421 37.994 38.487 -0.121 0.000 0.883 60 N HN 0.312 nan 8.380 nan 0.000 0.548 61 R N 0.740 121.151 120.500 -0.148 0.000 2.564 61 R HA 0.291 4.631 4.340 0.000 0.000 0.284 61 R C -0.163 176.121 176.300 -0.026 0.000 1.031 61 R CA -0.950 55.105 56.100 -0.075 0.000 0.904 61 R CB 1.137 31.386 30.300 -0.085 0.000 1.199 61 R HN 0.009 nan 8.270 nan 0.000 0.443 62 K N 3.045 123.463 120.400 0.029 0.000 2.419 62 K HA 0.005 4.325 4.320 0.000 0.000 0.282 62 K C 1.204 177.861 176.600 0.095 0.000 1.056 62 K CA -0.088 56.234 56.287 0.059 0.000 1.035 62 K CB 0.292 32.806 32.500 0.023 0.000 0.921 62 K HN 0.672 nan 8.250 nan 0.000 0.472 63 W N 4.346 125.650 121.300 0.007 0.000 2.825 63 W HA 0.084 4.744 4.660 0.000 0.000 0.243 63 W C -0.747 176.126 176.519 0.591 0.000 1.293 63 W CA -0.162 57.197 57.345 0.022 0.000 1.403 63 W CB -0.287 29.058 29.460 -0.191 0.000 1.134 63 W HN 0.412 nan 8.180 nan 0.000 0.666 64 F N 2.001 121.556 119.950 -0.657 0.000 2.684 64 F HA 0.403 4.931 4.527 0.000 0.000 0.329 64 F C -2.755 172.780 175.800 -0.441 0.000 1.094 64 F CA -1.868 55.707 58.000 -0.709 0.000 1.116 64 F CB 0.132 38.127 39.000 -1.675 0.000 1.366 64 F HN -0.357 nan 8.300 nan 0.000 0.567 65 P HA 0.443 nan 4.420 nan 0.000 0.268 65 P C -1.066 176.152 177.300 -0.137 0.000 1.204 65 P CA -0.206 62.407 63.100 -0.811 0.000 0.768 65 P CB 0.970 32.317 31.700 -0.588 0.000 0.842 66 A N 2.797 125.739 122.820 0.203 0.000 2.362 66 A HA 0.206 4.526 4.320 0.000 0.000 0.276 66 A C 0.289 177.941 177.584 0.114 0.000 1.153 66 A CA -0.444 51.774 52.037 0.301 0.000 0.813 66 A CB 0.026 19.212 19.000 0.310 0.000 1.081 66 A HN 0.444 nan 8.150 nan 0.000 0.507 67 E N 4.162 124.456 120.200 0.156 0.000 2.313 67 E HA 0.141 4.491 4.350 0.000 0.000 0.276 67 E C -1.483 175.169 176.600 0.088 0.000 1.031 67 E CA -1.927 54.524 56.400 0.084 0.000 0.857 67 E CB 0.731 30.486 29.700 0.092 0.000 1.040 67 E HN 0.468 nan 8.360 nan 0.000 0.408 68 P HA -0.228 nan 4.420 nan 0.000 0.216 68 P C 1.071 178.411 177.300 0.067 0.000 1.154 68 P CA 1.298 64.406 63.100 0.013 0.000 0.865 68 P CB 0.566 32.260 31.700 -0.010 0.000 0.789 69 E N 0.106 120.359 120.200 0.088 0.000 2.077 69 E HA -0.162 4.188 4.350 0.000 0.000 0.193 69 E C 1.732 178.448 176.600 0.193 0.000 0.989 69 E CA 1.364 57.833 56.400 0.115 0.000 0.800 69 E CB -0.794 28.966 29.700 0.099 0.000 0.746 69 E HN 0.168 nan 8.360 nan 0.000 0.452 70 D N -0.747 119.810 120.400 0.262 0.000 2.084 70 D HA -0.115 4.525 4.640 0.000 0.000 0.196 70 D C 2.074 178.669 176.300 0.491 0.000 0.985 70 D CA 1.254 55.522 54.000 0.447 0.000 0.826 70 D CB -0.518 40.593 40.800 0.518 0.000 0.978 70 D HN 0.064 nan 8.370 nan 0.000 0.456 71 V N 1.260 121.405 119.914 0.386 0.000 2.317 71 V HA -0.299 3.821 4.120 0.000 0.000 0.251 71 V C 2.571 178.754 176.094 0.147 0.000 1.065 71 V CA 1.995 64.398 62.300 0.172 0.000 1.049 71 V CB -0.520 31.250 31.823 -0.090 0.000 0.651 71 V HN 0.175 nan 8.190 nan 0.000 0.450 72 R N 0.093 120.662 120.500 0.116 0.000 2.097 72 R HA -0.219 4.121 4.340 0.000 0.000 0.236 72 R C 2.155 178.508 176.300 0.090 0.000 1.135 72 R CA 2.372 58.518 56.100 0.076 0.000 0.934 72 R CB -0.563 29.781 30.300 0.074 0.000 0.846 72 R HN 0.551 nan 8.270 nan 0.000 0.431 73 D N -0.505 119.998 120.400 0.171 0.000 2.116 73 D HA -0.237 4.403 4.640 0.000 0.000 0.193 73 D C 1.719 178.053 176.300 0.057 0.000 0.998 73 D CA 1.518 55.653 54.000 0.225 0.000 0.836 73 D CB -0.477 40.614 40.800 0.484 0.000 0.951 73 D HN 0.313 nan 8.370 nan 0.000 0.449 74 Y N 1.806 121.856 120.300 -0.417 0.000 2.097 74 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 74 Y C 2.367 178.112 175.900 -0.259 0.000 1.152 74 Y CA 1.325 58.930 58.100 -0.826 0.000 1.136 74 Y CB -0.683 37.477 38.460 -0.500 0.000 0.975 74 Y HN -0.092 nan 8.280 nan 0.000 0.498 75 L N -0.488 120.589 121.223 -0.243 0.000 2.042 75 L HA -0.272 4.068 4.340 0.000 0.000 0.210 75 L C 2.569 179.295 176.870 -0.240 0.000 1.076 75 L CA 1.406 56.067 54.840 -0.299 0.000 0.749 75 L CB -0.728 41.253 42.059 -0.130 0.000 0.893 75 L HN 0.292 nan 8.230 nan 0.000 0.432 76 L N -1.441 119.717 121.223 -0.108 0.000 2.191 76 L HA -0.256 4.085 4.340 0.000 0.000 0.212 76 L C 2.610 179.464 176.870 -0.027 0.000 1.103 76 L CA 1.002 55.816 54.840 -0.043 0.000 0.769 76 L CB -0.491 41.589 42.059 0.035 0.000 0.908 76 L HN 0.287 nan 8.230 nan 0.000 0.438 77 Y N 0.063 120.257 120.300 -0.178 0.000 2.200 77 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 77 Y C 2.198 177.977 175.900 -0.201 0.000 1.137 77 Y CA 1.253 59.276 58.100 -0.129 0.000 1.163 77 Y CB -0.165 38.210 38.460 -0.143 0.000 0.988 77 Y HN -0.061 nan 8.280 nan 0.000 0.518 78 L N 1.036 121.841 121.223 -0.697 0.000 2.131 78 L HA -0.226 4.114 4.340 0.000 0.000 0.210 78 L C 2.519 179.121 176.870 -0.446 0.000 1.092 78 L CA 2.093 56.488 54.840 -0.741 0.000 0.759 78 L CB -1.670 39.955 42.059 -0.723 0.000 0.903 78 L HN 0.471 nan 8.230 nan 0.000 0.435 79 Q N -0.163 119.454 119.800 -0.304 0.000 2.079 79 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 79 Q C 2.212 178.123 176.000 -0.147 0.000 0.974 79 Q CA 1.767 57.457 55.803 -0.190 0.000 0.840 79 Q CB 0.089 28.750 28.738 -0.127 0.000 0.898 79 Q HN 0.422 nan 8.270 nan 0.000 0.430 80 A N 0.753 123.502 122.820 -0.118 0.000 2.015 80 A HA -0.123 4.197 4.320 0.000 0.000 0.219 80 A C 2.038 179.573 177.584 -0.082 0.000 1.163 80 A CA 1.143 53.150 52.037 -0.050 0.000 0.646 80 A CB -0.417 18.611 19.000 0.046 0.000 0.806 80 A HN 0.334 nan 8.150 nan 0.000 0.448 81 R N -1.475 118.903 120.500 -0.203 0.000 2.280 81 R HA 0.063 4.403 4.340 0.000 0.000 0.207 81 R C 1.314 177.527 176.300 -0.145 0.000 1.043 81 R CA 0.771 56.751 56.100 -0.199 0.000 1.006 81 R CB -0.155 29.906 30.300 -0.397 0.000 0.885 81 R HN 0.715 nan 8.270 nan 0.000 0.467 82 G N -0.068 108.644 108.800 -0.146 0.000 2.159 82 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 82 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 82 G C 0.106 174.932 174.900 -0.123 0.000 0.986 82 G CA -0.138 44.897 45.100 -0.109 0.000 0.651 82 G HN 0.151 nan 8.290 nan 0.000 0.523 83 L N 0.658 121.776 121.223 -0.174 0.000 2.476 83 L HA 0.533 4.873 4.340 0.000 0.000 0.264 83 L C 1.404 178.189 176.870 -0.143 0.000 1.224 83 L CA 0.024 54.761 54.840 -0.172 0.000 0.821 83 L CB 0.310 42.217 42.059 -0.254 0.000 1.101 83 L HN 0.366 nan 8.230 nan 0.000 0.488 84 A N 1.059 123.808 122.820 -0.119 0.000 2.322 84 A HA 0.335 4.655 4.320 0.000 0.000 0.269 84 A C 1.096 178.620 177.584 -0.101 0.000 1.094 84 A CA -0.600 51.383 52.037 -0.090 0.000 0.807 84 A CB 0.819 19.782 19.000 -0.061 0.000 1.047 84 A HN 0.567 nan 8.150 nan 0.000 0.487 85 V N 1.830 121.696 119.914 -0.080 0.000 2.380 85 V HA -0.217 3.903 4.120 0.000 0.000 0.251 85 V C 2.609 178.661 176.094 -0.070 0.000 1.063 85 V CA 2.275 64.528 62.300 -0.077 0.000 1.055 85 V CB -0.692 31.097 31.823 -0.057 0.000 0.657 85 V HN 0.916 nan 8.190 nan 0.000 0.455 86 K N 0.141 120.509 120.400 -0.054 0.000 2.057 86 K HA -0.135 4.185 4.320 0.000 0.000 0.207 86 K C 2.229 178.806 176.600 -0.038 0.000 1.049 86 K CA 1.966 58.231 56.287 -0.037 0.000 0.931 86 K CB -0.611 31.875 32.500 -0.023 0.000 0.714 86 K HN 0.542 nan 8.250 nan 0.000 0.440 87 T N 1.712 116.228 114.554 -0.063 0.000 2.777 87 T HA -0.018 4.332 4.350 0.000 0.000 0.266 87 T C 1.988 176.609 174.700 -0.131 0.000 1.040 87 T CA 1.057 63.114 62.100 -0.073 0.000 1.141 87 T CB -0.061 68.737 68.868 -0.118 0.000 0.868 87 T HN 0.165 nan 8.240 nan 0.000 0.444 88 I N 0.953 121.410 120.570 -0.187 0.000 2.286 88 I HA -0.198 3.972 4.170 0.000 0.000 0.248 88 I C 2.775 178.839 176.117 -0.089 0.000 1.115 88 I CA 1.293 62.459 61.300 -0.224 0.000 1.392 88 I CB -0.426 37.450 38.000 -0.207 0.000 1.065 88 I HN 0.285 nan 8.210 nan 0.000 0.418 89 Q N 0.208 119.975 119.800 -0.054 0.000 2.170 89 Q HA -0.281 4.059 4.340 0.000 0.000 0.203 89 Q C 2.192 178.204 176.000 0.019 0.000 0.976 89 Q CA 1.512 57.302 55.803 -0.021 0.000 0.858 89 Q CB 0.001 28.724 28.738 -0.024 0.000 0.907 89 Q HN 0.371 nan 8.270 nan 0.000 0.433 90 Q N -0.370 119.462 119.800 0.052 0.000 2.119 90 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 90 Q C 1.418 177.509 176.000 0.152 0.000 0.972 90 Q CA 1.662 57.522 55.803 0.094 0.000 0.847 90 Q CB -0.072 28.740 28.738 0.122 0.000 0.903 90 Q HN 0.555 nan 8.270 nan 0.000 0.433 91 H N -0.413 118.657 119.070 0.000 0.000 2.299 91 H HA -0.099 4.457 4.556 0.000 0.000 0.302 91 H C 2.091 177.422 175.328 0.005 0.000 1.078 91 H CA 1.276 57.351 56.048 0.045 0.000 1.323 91 H CB -0.040 29.781 29.762 0.100 0.000 1.381 91 H HN 0.268 nan 8.280 nan 0.000 0.498 92 L N 0.599 121.889 121.223 0.111 0.000 2.043 92 L HA -0.163 4.177 4.340 0.000 0.000 0.212 92 L C 2.617 179.469 176.870 -0.030 0.000 1.075 92 L CA 1.414 56.253 54.840 -0.002 0.000 0.752 92 L CB -0.666 41.378 42.059 -0.024 0.000 0.891 92 L HN 0.323 nan 8.230 nan 0.000 0.432 93 G N -1.228 107.569 108.800 -0.005 0.000 2.480 93 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 93 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 93 G C 1.337 176.217 174.900 -0.034 0.000 1.200 93 G CA 0.370 45.459 45.100 -0.019 0.000 0.782 93 G HN 0.346 nan 8.290 nan 0.000 0.554 94 Q N -0.292 119.487 119.800 -0.035 0.000 2.135 94 Q HA -0.041 4.300 4.340 0.000 0.000 0.204 94 Q C 2.674 178.648 176.000 -0.045 0.000 0.981 94 Q CA 0.657 56.422 55.803 -0.064 0.000 0.856 94 Q CB -0.589 28.108 28.738 -0.068 0.000 0.902 94 Q HN 0.368 nan 8.270 nan 0.000 0.425 95 L N 1.699 122.891 121.223 -0.052 0.000 2.012 95 L HA -0.180 4.160 4.340 0.000 0.000 0.210 95 L C 1.876 178.760 176.870 0.023 0.000 1.073 95 L CA 1.621 56.424 54.840 -0.061 0.000 0.748 95 L CB -1.006 40.910 42.059 -0.238 0.000 0.891 95 L HN 0.219 nan 8.230 nan 0.000 0.431 96 N N -0.907 117.765 118.700 -0.048 0.000 2.084 96 N HA -0.244 4.496 4.740 0.000 0.000 0.190 96 N C 1.904 177.433 175.510 0.032 0.000 1.030 96 N CA 1.676 54.706 53.050 -0.033 0.000 0.849 96 N CB -0.379 38.078 38.487 -0.050 0.000 1.012 96 N HN 0.392 nan 8.380 nan 0.000 0.423 97 M N 0.453 120.047 119.600 -0.011 0.000 2.144 97 M HA -0.184 4.297 4.480 0.000 0.000 0.260 97 M C 1.984 178.263 176.300 -0.035 0.000 1.067 97 M CA 1.291 56.563 55.300 -0.047 0.000 1.095 97 M CB -0.060 32.448 32.600 -0.152 0.000 1.365 97 M HN 0.065 nan 8.290 nan 0.000 0.406 98 L N 0.241 121.473 121.223 0.014 0.000 1.976 98 L HA -0.231 4.109 4.340 0.000 0.000 0.209 98 L C 2.121 179.032 176.870 0.069 0.000 1.071 98 L CA 2.193 57.046 54.840 0.022 0.000 0.746 98 L CB -0.947 41.159 42.059 0.079 0.000 0.890 98 L HN 0.341 nan 8.230 nan 0.000 0.432 99 H N -0.953 118.164 119.070 0.078 0.000 2.293 99 H HA -0.154 4.402 4.556 0.000 0.000 0.300 99 H C 2.330 177.673 175.328 0.025 0.000 1.082 99 H CA 2.035 58.126 56.048 0.071 0.000 1.308 99 H CB -0.289 29.468 29.762 -0.009 0.000 1.375 99 H HN 0.271 nan 8.280 nan 0.000 0.495 100 R N 0.740 121.319 120.500 0.132 0.000 2.096 100 R HA -0.152 4.188 4.340 0.000 0.000 0.240 100 R C 1.488 177.819 176.300 0.052 0.000 1.139 100 R CA 1.562 57.703 56.100 0.069 0.000 0.952 100 R CB 0.028 30.357 30.300 0.048 0.000 0.854 100 R HN 0.065 nan 8.270 nan 0.000 0.436 101 R N 0.139 120.663 120.500 0.041 0.000 2.323 101 R HA 0.029 4.369 4.340 0.000 0.000 0.198 101 R C 1.291 177.595 176.300 0.007 0.000 0.988 101 R CA 1.042 57.160 56.100 0.031 0.000 1.041 101 R CB 0.197 30.508 30.300 0.018 0.000 0.926 101 R HN 0.448 nan 8.270 nan 0.000 0.476 102 S N -2.910 112.801 115.700 0.019 0.000 2.629 102 S HA 0.284 4.754 4.470 0.000 0.000 0.236 102 S C 1.290 175.904 174.600 0.022 0.000 1.010 102 S CA 0.063 58.275 58.200 0.019 0.000 0.981 102 S CB 0.876 64.128 63.200 0.087 0.000 0.919 102 S HN 0.306 nan 8.310 nan 0.000 0.514 103 G N 1.121 109.934 108.800 0.023 0.000 2.176 103 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 103 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 103 G C -0.047 174.859 174.900 0.010 0.000 0.979 103 G CA 0.388 45.496 45.100 0.015 0.000 0.641 103 G HN 0.533 nan 8.290 nan 0.000 0.530 104 L N 1.798 123.032 121.223 0.018 0.000 2.431 104 L HA 0.541 4.881 4.340 0.000 0.000 0.260 104 L C -1.501 175.399 176.870 0.049 0.000 1.098 104 L CA -2.278 52.570 54.840 0.014 0.000 0.800 104 L CB 0.934 42.980 42.059 -0.023 0.000 1.210 104 L HN -0.039 nan 8.230 nan 0.000 0.465 105 P HA 0.138 nan 4.420 nan 0.000 0.281 105 P C -1.300 175.981 177.300 -0.032 0.000 1.252 105 P CA -0.593 62.505 63.100 -0.003 0.000 0.778 105 P CB 0.669 32.354 31.700 -0.025 0.000 0.895 106 R N 5.205 125.678 120.500 -0.045 0.000 2.537 106 R HA 0.159 4.499 4.340 0.000 0.000 0.280 106 R C -1.758 174.432 176.300 -0.183 0.000 1.058 106 R CA -1.383 54.645 56.100 -0.119 0.000 1.057 106 R CB -0.454 29.808 30.300 -0.062 0.000 0.973 106 R HN 0.314 nan 8.270 nan 0.000 0.438 107 P HA -0.109 nan 4.420 nan 0.000 0.223 107 P C 0.583 177.799 177.300 -0.140 0.000 1.144 107 P CA 0.979 63.937 63.100 -0.237 0.000 0.783 107 P CB 0.173 31.679 31.700 -0.323 0.000 0.771 108 S N 0.021 115.650 115.700 -0.117 0.000 2.481 108 S HA -0.059 4.411 4.470 0.000 0.000 0.231 108 S C 1.307 175.872 174.600 -0.059 0.000 0.996 108 S CA 0.925 59.079 58.200 -0.077 0.000 0.942 108 S CB -0.589 62.573 63.200 -0.063 0.000 0.768 108 S HN 0.224 nan 8.310 nan 0.000 0.520 109 D N 1.856 122.219 120.400 -0.062 0.000 2.347 109 D HA 0.017 4.657 4.640 0.000 0.000 0.215 109 D C 0.909 177.184 176.300 -0.041 0.000 0.976 109 D CA 0.280 54.253 54.000 -0.045 0.000 0.884 109 D CB -0.108 40.666 40.800 -0.042 0.000 0.915 109 D HN 0.439 nan 8.370 nan 0.000 0.526 110 S N 0.417 116.088 115.700 -0.049 0.000 2.537 110 S HA 0.112 4.582 4.470 0.000 0.000 0.275 110 S C 1.022 175.605 174.600 -0.028 0.000 1.272 110 S CA -0.763 57.415 58.200 -0.037 0.000 1.050 110 S CB 2.040 65.216 63.200 -0.041 0.000 0.961 110 S HN -0.121 nan 8.310 nan 0.000 0.496 111 N N 3.642 122.331 118.700 -0.019 0.000 2.094 111 N HA -0.183 4.557 4.740 0.000 0.000 0.191 111 N C 1.849 177.352 175.510 -0.011 0.000 1.023 111 N CA 2.134 55.176 53.050 -0.014 0.000 0.857 111 N CB -0.740 37.741 38.487 -0.009 0.000 1.013 111 N HN 0.836 nan 8.380 nan 0.000 0.426 112 A N 0.011 122.827 122.820 -0.006 0.000 1.851 112 A HA -0.133 4.187 4.320 0.000 0.000 0.216 112 A C 2.485 180.066 177.584 -0.004 0.000 1.195 112 A CA 2.126 54.164 52.037 0.002 0.000 0.622 112 A CB -1.121 17.887 19.000 0.013 0.000 0.831 112 A HN 0.178 nan 8.150 nan 0.000 0.444 113 V N 1.043 120.948 119.914 -0.015 0.000 2.261 113 V HA -0.257 3.863 4.120 0.000 0.000 0.246 113 V C 2.979 179.056 176.094 -0.029 0.000 1.047 113 V CA 2.476 64.761 62.300 -0.026 0.000 1.015 113 V CB -1.199 30.596 31.823 -0.047 0.000 0.642 113 V HN 0.822 nan 8.190 nan 0.000 0.446 114 S N -0.131 115.551 115.700 -0.029 0.000 2.419 114 S HA -0.147 4.323 4.470 0.000 0.000 0.235 114 S C 1.943 176.529 174.600 -0.022 0.000 1.019 114 S CA 1.532 59.715 58.200 -0.028 0.000 0.982 114 S CB -0.604 62.581 63.200 -0.026 0.000 0.789 114 S HN 0.509 nan 8.310 nan 0.000 0.490 115 L N 1.389 122.602 121.223 -0.017 0.000 2.095 115 L HA -0.026 4.314 4.340 0.000 0.000 0.204 115 L C 2.791 179.653 176.870 -0.014 0.000 1.080 115 L CA 1.114 55.947 54.840 -0.013 0.000 0.759 115 L CB -0.569 41.486 42.059 -0.007 0.000 0.914 115 L HN 0.362 nan 8.230 nan 0.000 0.439 116 V N -3.705 116.200 119.914 -0.014 0.000 2.358 116 V HA -0.271 3.849 4.120 0.000 0.000 0.246 116 V C 2.503 178.580 176.094 -0.029 0.000 1.047 116 V CA 1.199 63.489 62.300 -0.017 0.000 1.035 116 V CB -0.735 31.080 31.823 -0.013 0.000 0.658 116 V HN 0.322 nan 8.190 nan 0.000 0.452 117 M N 0.186 119.766 119.600 -0.034 0.000 2.202 117 M HA -0.149 4.331 4.480 0.000 0.000 0.262 117 M C 2.427 178.705 176.300 -0.036 0.000 1.063 117 M CA 2.023 57.298 55.300 -0.041 0.000 1.097 117 M CB -1.082 31.493 32.600 -0.041 0.000 1.382 117 M HN 0.453 nan 8.290 nan 0.000 0.413 118 R N -0.074 120.408 120.500 -0.029 0.000 2.073 118 R HA -0.130 4.210 4.340 0.000 0.000 0.229 118 R C 2.369 178.654 176.300 -0.024 0.000 1.120 118 R CA 1.344 57.429 56.100 -0.025 0.000 0.967 118 R CB -0.101 30.187 30.300 -0.020 0.000 0.862 118 R HN 0.270 nan 8.270 nan 0.000 0.436 119 R N 0.598 121.085 120.500 -0.023 0.000 2.062 119 R HA -0.099 4.241 4.340 0.000 0.000 0.231 119 R C 2.185 178.468 176.300 -0.027 0.000 1.136 119 R CA 1.861 57.949 56.100 -0.021 0.000 0.948 119 R CB -0.380 29.910 30.300 -0.016 0.000 0.845 119 R HN 0.238 nan 8.270 nan 0.000 0.430 120 I N 0.583 121.132 120.570 -0.036 0.000 2.118 120 I HA -0.346 3.824 4.170 0.000 0.000 0.241 120 I C 2.903 178.992 176.117 -0.046 0.000 1.070 120 I CA 1.732 63.004 61.300 -0.047 0.000 1.327 120 I CB -0.487 37.474 38.000 -0.065 0.000 1.034 120 I HN 0.319 nan 8.210 nan 0.000 0.405 121 R N 1.382 121.856 120.500 -0.044 0.000 2.094 121 R HA -0.252 4.088 4.340 0.000 0.000 0.239 121 R C 2.430 178.710 176.300 -0.033 0.000 1.137 121 R CA 2.058 58.135 56.100 -0.040 0.000 0.943 121 R CB -0.237 30.041 30.300 -0.036 0.000 0.850 121 R HN 0.229 nan 8.270 nan 0.000 0.433 122 K N 0.416 120.800 120.400 -0.028 0.000 2.057 122 K HA -0.191 4.129 4.320 0.000 0.000 0.207 122 K C 1.822 178.408 176.600 -0.023 0.000 1.049 122 K CA 1.963 58.236 56.287 -0.023 0.000 0.931 122 K CB -0.009 32.479 32.500 -0.020 0.000 0.714 122 K HN 0.331 nan 8.250 nan 0.000 0.440 123 E N 0.108 120.293 120.200 -0.025 0.000 2.077 123 E HA -0.174 4.176 4.350 0.000 0.000 0.193 123 E C 1.844 178.427 176.600 -0.027 0.000 0.989 123 E CA 1.331 57.717 56.400 -0.024 0.000 0.800 123 E CB -0.044 29.642 29.700 -0.024 0.000 0.746 123 E HN 0.337 nan 8.360 nan 0.000 0.452 124 N N 0.316 118.996 118.700 -0.034 0.000 2.135 124 N HA -0.123 4.617 4.740 0.000 0.000 0.186 124 N C 1.803 177.295 175.510 -0.030 0.000 1.027 124 N CA 0.663 53.691 53.050 -0.036 0.000 0.849 124 N CB -0.393 38.066 38.487 -0.047 0.000 1.002 124 N HN -0.002 nan 8.380 nan 0.000 0.425 125 V N 1.047 120.944 119.914 -0.028 0.000 2.407 125 V HA -0.206 3.914 4.120 0.000 0.000 0.248 125 V C 1.242 177.324 176.094 -0.021 0.000 1.055 125 V CA 1.964 64.249 62.300 -0.024 0.000 1.049 125 V CB -0.404 31.405 31.823 -0.023 0.000 0.662 125 V HN 0.163 nan 8.190 nan 0.000 0.455 126 D N 0.286 120.674 120.400 -0.020 0.000 2.219 126 D HA 0.005 4.645 4.640 0.000 0.000 0.205 126 D C 2.006 178.296 176.300 -0.016 0.000 0.970 126 D CA 1.416 55.406 54.000 -0.017 0.000 0.851 126 D CB -0.168 40.623 40.800 -0.016 0.000 0.943 126 D HN 0.590 nan 8.370 nan 0.000 0.488 127 A N -0.669 122.140 122.820 -0.019 0.000 2.206 127 A HA 0.378 4.698 4.320 0.000 0.000 0.211 127 A C 1.712 179.286 177.584 -0.017 0.000 1.158 127 A CA 1.205 53.231 52.037 -0.018 0.000 0.761 127 A CB -0.102 18.885 19.000 -0.022 0.000 0.801 127 A HN 0.262 nan 8.150 nan 0.000 0.473 128 G N -0.784 108.006 108.800 -0.017 0.000 2.163 128 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 128 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 128 G C -0.052 174.838 174.900 -0.016 0.000 0.991 128 G CA 0.202 45.293 45.100 -0.015 0.000 0.653 128 G HN 0.699 nan 8.290 nan 0.000 0.518 129 E N 0.796 120.984 120.200 -0.020 0.000 2.415 129 E HA 0.408 4.758 4.350 0.000 0.000 0.260 129 E C 0.520 177.110 176.600 -0.017 0.000 1.016 129 E CA -0.040 56.348 56.400 -0.021 0.000 0.924 129 E CB 0.279 29.961 29.700 -0.029 0.000 0.961 129 E HN 0.455 nan 8.360 nan 0.000 0.459 130 R N 2.359 122.853 120.500 -0.011 0.000 2.740 130 R HA 0.520 4.860 4.340 0.000 0.000 0.282 130 R C -0.924 175.377 176.300 0.001 0.000 0.969 130 R CA -0.874 55.222 56.100 -0.007 0.000 0.918 130 R CB 2.018 32.315 30.300 -0.004 0.000 1.175 130 R HN 0.534 nan 8.270 nan 0.000 0.464 131 A N 3.293 126.113 122.820 -0.000 0.000 2.363 131 A HA 0.311 4.631 4.320 0.000 0.000 0.270 131 A C -0.244 177.351 177.584 0.018 0.000 1.121 131 A CA -0.430 51.613 52.037 0.010 0.000 0.800 131 A CB 0.365 19.364 19.000 -0.001 0.000 1.052 131 A HN 0.641 nan 8.150 nan 0.000 0.493 132 K N 1.861 122.291 120.400 0.050 0.000 2.258 132 K HA 0.634 4.954 4.320 0.000 0.000 0.236 132 K C -0.716 175.843 176.600 -0.069 0.000 1.008 132 K CA -0.584 55.724 56.287 0.035 0.000 0.869 132 K CB 1.206 33.804 32.500 0.164 0.000 1.171 132 K HN 0.887 nan 8.250 nan 0.000 0.447 133 Q N -0.628 118.974 119.800 -0.330 0.000 2.544 133 Q HA 0.673 5.013 4.340 0.000 0.000 0.291 133 Q C -0.802 174.456 176.000 -1.237 0.000 1.068 133 Q CA -1.290 54.174 55.803 -0.566 0.000 0.785 133 Q CB 1.450 30.094 28.738 -0.157 0.000 1.481 133 Q HN 0.667 nan 8.270 nan 0.000 0.430 134 A N 0.818 122.987 122.820 -1.085 0.000 2.521 134 A HA 0.232 4.552 4.320 0.000 0.000 0.237 134 A C -0.319 177.031 177.584 -0.389 0.000 1.087 134 A CA -0.259 51.311 52.037 -0.779 0.000 0.777 134 A CB -0.025 18.821 19.000 -0.256 0.000 1.035 134 A HN 0.601 nan 8.150 nan 0.000 0.510 135 L N 1.478 122.648 121.223 -0.089 0.000 2.290 135 L HA 0.574 4.915 4.340 0.000 0.000 0.284 135 L C 0.706 177.667 176.870 0.152 0.000 1.078 135 L CA 0.106 54.975 54.840 0.049 0.000 0.815 135 L CB 0.466 42.597 42.059 0.121 0.000 1.162 135 L HN 0.877 nan 8.230 nan 0.000 0.435 136 A N 5.054 127.933 122.820 0.099 0.000 2.548 136 A HA 0.123 4.443 4.320 0.000 0.000 0.247 136 A C -0.411 177.319 177.584 0.243 0.000 1.067 136 A CA 0.166 52.265 52.037 0.104 0.000 0.757 136 A CB -0.705 18.325 19.000 0.050 0.000 0.996 136 A HN 0.699 nan 8.150 nan 0.000 0.504 137 F N 3.373 123.291 119.950 -0.053 0.000 2.319 137 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 137 F C 0.347 176.107 175.800 -0.067 0.000 1.100 137 F CA -0.576 57.255 58.000 -0.281 0.000 1.220 137 F CB 0.232 38.899 39.000 -0.555 0.000 1.506 137 F HN 0.760 nan 8.300 nan 0.000 0.512 138 E N 1.731 121.755 120.200 -0.295 0.000 2.622 138 E HA 0.201 4.551 4.350 0.000 0.000 0.255 138 E C 0.998 177.311 176.600 -0.478 0.000 1.313 138 E CA -0.675 55.619 56.400 -0.177 0.000 1.011 138 E CB 0.635 30.312 29.700 -0.038 0.000 1.173 138 E HN 0.427 nan 8.360 nan 0.000 0.601 139 R N 0.659 121.004 120.500 -0.259 0.000 2.097 139 R HA -0.194 4.146 4.340 0.000 0.000 0.236 139 R C 2.260 178.397 176.300 -0.271 0.000 1.135 139 R CA 2.917 58.808 56.100 -0.348 0.000 0.934 139 R CB -1.390 28.883 30.300 -0.045 0.000 0.846 139 R HN 0.829 nan 8.270 nan 0.000 0.431 140 T N -1.041 113.424 114.554 -0.148 0.000 2.649 140 T HA -0.245 4.105 4.350 0.000 0.000 0.268 140 T C 1.509 176.134 174.700 -0.126 0.000 1.036 140 T CA 1.895 63.939 62.100 -0.094 0.000 1.157 140 T CB -0.740 68.112 68.868 -0.027 0.000 0.861 140 T HN 0.308 nan 8.240 nan 0.000 0.445 141 D N 0.418 120.685 120.400 -0.221 0.000 2.117 141 D HA -0.030 4.610 4.640 0.000 0.000 0.197 141 D C 1.693 177.805 176.300 -0.313 0.000 0.987 141 D CA 0.937 54.802 54.000 -0.225 0.000 0.829 141 D CB -0.502 40.011 40.800 -0.477 0.000 0.961 141 D HN 0.455 nan 8.370 nan 0.000 0.460 142 F N 1.946 121.435 119.950 -0.769 0.000 2.269 142 F HA -0.132 4.395 4.527 0.001 0.000 0.301 142 F C 1.464 177.148 175.800 -0.193 0.000 1.082 142 F CA 1.065 58.797 58.000 -0.447 0.000 1.360 142 F CB -0.036 38.561 39.000 -0.672 0.000 1.041 142 F HN -0.218 nan 8.300 nan 0.000 0.512 143 D N -0.484 119.743 120.400 -0.288 0.000 2.106 143 D HA -0.156 4.484 4.640 0.000 0.000 0.203 143 D C 2.235 178.421 176.300 -0.190 0.000 0.977 143 D CA 1.291 55.123 54.000 -0.280 0.000 0.844 143 D CB -0.563 40.145 40.800 -0.153 0.000 1.002 143 D HN 0.346 nan 8.370 nan 0.000 0.461 144 Q N 0.707 120.451 119.800 -0.094 0.000 1.998 144 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 144 Q C 2.108 178.097 176.000 -0.018 0.000 1.002 144 Q CA 1.981 57.766 55.803 -0.030 0.000 0.858 144 Q CB -0.283 28.476 28.738 0.036 0.000 0.932 144 Q HN 0.094 nan 8.270 nan 0.000 0.416 145 V N 1.961 121.905 119.914 0.049 0.000 2.313 145 V HA -0.378 3.742 4.120 0.000 0.000 0.253 145 V C 2.618 178.700 176.094 -0.020 0.000 1.070 145 V CA 2.580 64.939 62.300 0.098 0.000 1.057 145 V CB -1.088 30.883 31.823 0.247 0.000 0.653 145 V HN 0.533 nan 8.190 nan 0.000 0.450 146 R N 1.338 121.738 120.500 -0.166 0.000 2.057 146 R HA -0.122 4.218 4.340 0.000 0.000 0.229 146 R C 2.348 178.575 176.300 -0.123 0.000 1.136 146 R CA 1.917 57.890 56.100 -0.212 0.000 0.952 146 R CB -0.970 29.059 30.300 -0.451 0.000 0.848 146 R HN 0.572 nan 8.270 nan 0.000 0.430 147 S N 0.729 116.358 115.700 -0.118 0.000 2.571 147 S HA -0.011 4.459 4.470 0.000 0.000 0.245 147 S C 1.562 176.135 174.600 -0.045 0.000 0.976 147 S CA 0.770 58.925 58.200 -0.073 0.000 0.954 147 S CB -0.235 62.925 63.200 -0.067 0.000 0.756 147 S HN 0.461 nan 8.310 nan 0.000 0.535 148 L N -1.033 120.168 121.223 -0.036 0.000 2.858 148 L HA 0.453 4.794 4.340 0.000 0.000 0.251 148 L C 1.505 178.371 176.870 -0.006 0.000 1.149 148 L CA 0.117 54.946 54.840 -0.018 0.000 0.955 148 L CB -0.158 41.894 42.059 -0.012 0.000 1.289 148 L HN 0.353 nan 8.230 nan 0.000 0.542 149 M N -1.582 118.012 119.600 -0.009 0.000 2.040 149 M HA 0.055 4.535 4.480 0.000 0.000 0.338 149 M C 1.619 177.922 176.300 0.005 0.000 0.905 149 M CA 0.215 55.518 55.300 0.006 0.000 1.148 149 M CB 0.820 33.431 32.600 0.019 0.000 2.135 149 M HN 0.019 nan 8.290 nan 0.000 0.728 150 E N 2.122 122.312 120.200 -0.016 0.000 2.108 150 E HA -0.189 4.161 4.350 0.000 0.000 0.203 150 E C 0.031 176.633 176.600 0.004 0.000 1.022 150 E CA 1.274 57.665 56.400 -0.016 0.000 0.823 150 E CB 0.189 29.865 29.700 -0.039 0.000 0.744 150 E HN 0.378 nan 8.360 nan 0.000 0.456 151 N N 0.660 119.361 118.700 0.001 0.000 2.678 151 N HA 0.135 4.875 4.740 0.000 0.000 0.231 151 N C -1.415 174.103 175.510 0.014 0.000 1.038 151 N CA 0.072 53.127 53.050 0.008 0.000 0.932 151 N CB 1.457 39.945 38.487 0.002 0.000 1.176 151 N HN -0.051 nan 8.380 nan 0.000 0.511 152 S N 0.783 116.497 115.700 0.024 0.000 2.556 152 S HA 0.234 4.704 4.470 0.000 0.000 0.280 152 S C -1.136 173.488 174.600 0.040 0.000 1.141 152 S CA -0.632 57.585 58.200 0.029 0.000 0.883 152 S CB 0.876 64.094 63.200 0.030 0.000 1.103 152 S HN 0.282 nan 8.310 nan 0.000 0.453 153 D N 1.243 121.667 120.400 0.039 0.000 2.431 153 D HA 0.228 4.868 4.640 0.000 0.000 0.213 153 D C 0.051 176.385 176.300 0.056 0.000 1.130 153 D CA -0.191 53.837 54.000 0.046 0.000 0.834 153 D CB 0.342 41.162 40.800 0.034 0.000 0.985 153 D HN 0.234 nan 8.370 nan 0.000 0.504 154 R N 1.039 121.573 120.500 0.056 0.000 2.457 154 R HA -0.011 4.329 4.340 0.000 0.000 0.335 154 R C 1.266 177.623 176.300 0.095 0.000 1.003 154 R CA -0.040 56.097 56.100 0.062 0.000 1.003 154 R CB 0.160 30.490 30.300 0.050 0.000 0.950 154 R HN 0.243 nan 8.270 nan 0.000 0.428 155 C N 3.195 122.559 119.300 0.108 0.000 2.385 155 C HA -0.255 4.205 4.460 0.000 0.000 0.275 155 C C 2.622 177.750 174.990 0.230 0.000 1.199 155 C CA 1.678 60.798 59.018 0.171 0.000 1.782 155 C CB -0.507 27.319 27.740 0.143 0.000 2.068 155 C HN 0.838 nan 8.230 nan 0.000 0.471 156 Q N 0.167 120.055 119.800 0.148 0.000 1.967 156 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 156 Q C 1.772 177.808 176.000 0.059 0.000 0.985 156 Q CA 2.605 58.468 55.803 0.100 0.000 0.839 156 Q CB -0.379 28.390 28.738 0.051 0.000 0.906 156 Q HN 0.717 nan 8.270 nan 0.000 0.423 157 D N 0.630 121.063 120.400 0.055 0.000 2.204 157 D HA -0.249 4.391 4.640 0.000 0.000 0.189 157 D C 1.847 178.184 176.300 0.062 0.000 1.006 157 D CA 2.177 56.203 54.000 0.043 0.000 0.855 157 D CB -0.365 40.464 40.800 0.048 0.000 0.946 157 D HN 0.359 nan 8.370 nan 0.000 0.448 158 I N 0.149 120.793 120.570 0.122 0.000 2.181 158 I HA -0.347 3.823 4.170 0.000 0.000 0.247 158 I C 2.555 178.765 176.117 0.155 0.000 1.081 158 I CA 1.281 62.692 61.300 0.185 0.000 1.340 158 I CB -0.342 37.828 38.000 0.284 0.000 1.036 158 I HN 0.050 nan 8.210 nan 0.000 0.417 159 R N 1.132 121.646 120.500 0.024 0.000 2.062 159 R HA -0.156 4.184 4.340 0.000 0.000 0.231 159 R C 2.053 178.207 176.300 -0.243 0.000 1.136 159 R CA 1.945 57.730 56.100 -0.524 0.000 0.948 159 R CB -0.176 29.550 30.300 -0.958 0.000 0.845 159 R HN 0.327 nan 8.270 nan 0.000 0.430 160 N N 0.893 119.491 118.700 -0.171 0.000 2.289 160 N HA -0.156 4.584 4.740 0.000 0.000 0.184 160 N C 1.461 176.954 175.510 -0.028 0.000 1.016 160 N CA 0.689 53.645 53.050 -0.156 0.000 0.872 160 N CB -0.201 38.195 38.487 -0.151 0.000 0.973 160 N HN 0.178 nan 8.380 nan 0.000 0.433 161 L N 0.085 121.327 121.223 0.032 0.000 2.240 161 L HA 0.178 4.518 4.340 0.000 0.000 0.211 161 L C 1.842 178.814 176.870 0.170 0.000 1.106 161 L CA 0.853 55.752 54.840 0.099 0.000 0.793 161 L CB -0.483 41.627 42.059 0.084 0.000 0.927 161 L HN 0.108 nan 8.230 nan 0.000 0.446 162 A N -1.089 121.824 122.820 0.156 0.000 1.903 162 A HA -0.147 4.173 4.320 0.000 0.000 0.213 162 A C 2.172 179.887 177.584 0.218 0.000 1.185 162 A CA 1.113 53.285 52.037 0.224 0.000 0.628 162 A CB -0.997 18.145 19.000 0.237 0.000 0.830 162 A HN 0.481 nan 8.150 nan 0.000 0.446 163 F N 0.998 120.891 119.950 -0.096 0.000 2.161 163 F HA -0.173 4.354 4.527 0.000 0.000 0.300 163 F C 1.756 177.340 175.800 -0.361 0.000 1.089 163 F CA 1.656 59.367 58.000 -0.482 0.000 1.282 163 F CB -0.173 38.307 39.000 -0.865 0.000 1.010 163 F HN 0.138 nan 8.300 nan 0.000 0.485 164 L N -0.148 121.040 121.223 -0.058 0.000 2.027 164 L HA -0.077 4.263 4.340 0.000 0.000 0.206 164 L C 2.874 179.650 176.870 -0.156 0.000 1.074 164 L CA 1.240 55.970 54.840 -0.185 0.000 0.745 164 L CB -1.729 40.343 42.059 0.023 0.000 0.898 164 L HN 0.332 nan 8.230 nan 0.000 0.433 165 G N 0.466 109.322 108.800 0.093 0.000 2.476 165 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 165 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 165 G C 1.598 176.403 174.900 -0.159 0.000 1.164 165 G CA 0.830 45.908 45.100 -0.037 0.000 0.768 165 G HN 0.234 nan 8.290 nan 0.000 0.560 166 I N 1.106 121.611 120.570 -0.109 0.000 2.133 166 I HA -0.144 4.027 4.170 0.000 0.000 0.238 166 I C 3.353 179.318 176.117 -0.253 0.000 1.074 166 I CA 0.944 62.164 61.300 -0.133 0.000 1.342 166 I CB -0.366 37.599 38.000 -0.058 0.000 1.053 166 I HN 0.263 nan 8.210 nan 0.000 0.404 167 A N 0.154 122.710 122.820 -0.440 0.000 1.940 167 A HA -0.338 3.982 4.320 0.000 0.000 0.221 167 A C 2.270 179.728 177.584 -0.210 0.000 1.190 167 A CA 2.290 54.074 52.037 -0.422 0.000 0.647 167 A CB -1.196 17.429 19.000 -0.624 0.000 0.821 167 A HN 0.607 nan 8.150 nan 0.000 0.457 168 Y N 0.322 120.439 120.300 -0.305 0.000 2.243 168 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 168 Y C 2.216 177.974 175.900 -0.236 0.000 1.124 168 Y CA 1.794 59.751 58.100 -0.239 0.000 1.159 168 Y CB -0.347 37.886 38.460 -0.377 0.000 1.008 168 Y HN 0.401 nan 8.280 nan 0.000 0.527 169 N N -0.641 117.933 118.700 -0.211 0.000 2.244 169 N HA -0.143 4.597 4.740 0.000 0.000 0.183 169 N C 1.532 176.920 175.510 -0.204 0.000 1.016 169 N CA 1.991 54.925 53.050 -0.193 0.000 0.866 169 N CB -0.237 38.204 38.487 -0.077 0.000 0.980 169 N HN 0.509 nan 8.380 nan 0.000 0.430 170 T N -2.963 111.471 114.554 -0.200 0.000 3.023 170 T HA 0.191 4.541 4.350 0.000 0.000 0.253 170 T C 0.867 175.429 174.700 -0.229 0.000 1.038 170 T CA -0.179 61.811 62.100 -0.182 0.000 0.962 170 T CB 0.119 68.901 68.868 -0.143 0.000 1.018 170 T HN 0.085 nan 8.240 nan 0.000 0.521 171 L N -0.395 120.665 121.223 -0.271 0.000 4.739 171 L HA -0.151 4.189 4.340 0.000 0.000 0.437 171 L C 0.379 177.048 176.870 -0.336 0.000 1.117 171 L CA 0.443 55.093 54.840 -0.315 0.000 0.970 171 L CB -2.400 39.439 42.059 -0.367 0.000 1.965 171 L HN 0.482 nan 8.230 nan 0.000 0.872 172 L N 0.202 121.263 121.223 -0.270 0.000 2.483 172 L HA 0.072 4.413 4.340 0.000 0.000 0.275 172 L C 1.359 178.079 176.870 -0.250 0.000 1.220 172 L CA 0.315 55.011 54.840 -0.239 0.000 0.833 172 L CB 0.288 42.242 42.059 -0.175 0.000 1.102 172 L HN 0.111 nan 8.230 nan 0.000 0.490 173 R N 1.964 122.338 120.500 -0.210 0.000 2.404 173 R HA 0.212 4.552 4.340 0.000 0.000 0.291 173 R C 1.413 177.667 176.300 -0.077 0.000 1.025 173 R CA -0.415 55.580 56.100 -0.176 0.000 0.991 173 R CB 0.950 31.173 30.300 -0.128 0.000 1.053 173 R HN 0.647 nan 8.270 nan 0.000 0.479 174 I N 0.228 120.792 120.570 -0.011 0.000 2.143 174 I HA -0.324 3.846 4.170 0.000 0.000 0.245 174 I C 1.947 178.094 176.117 0.051 0.000 1.068 174 I CA 2.039 63.377 61.300 0.064 0.000 1.326 174 I CB -0.590 37.511 38.000 0.169 0.000 1.028 174 I HN 0.650 nan 8.210 nan 0.000 0.412 175 A N 0.976 123.826 122.820 0.050 0.000 1.948 175 A HA -0.257 4.063 4.320 0.000 0.000 0.220 175 A C 2.180 179.783 177.584 0.032 0.000 1.177 175 A CA 2.324 54.390 52.037 0.049 0.000 0.636 175 A CB -0.818 18.223 19.000 0.067 0.000 0.815 175 A HN 0.727 nan 8.150 nan 0.000 0.449 176 E N -0.387 119.821 120.200 0.015 0.000 2.046 176 E HA -0.122 4.228 4.350 0.000 0.000 0.190 176 E C 1.933 178.551 176.600 0.029 0.000 0.982 176 E CA 1.031 57.438 56.400 0.012 0.000 0.800 176 E CB -0.229 29.456 29.700 -0.025 0.000 0.756 176 E HN 0.531 nan 8.360 nan 0.000 0.449 177 I N 1.537 122.112 120.570 0.007 0.000 2.118 177 I HA -0.299 3.871 4.170 0.000 0.000 0.241 177 I C 2.535 178.722 176.117 0.118 0.000 1.070 177 I CA 1.498 62.817 61.300 0.032 0.000 1.327 177 I CB -1.486 36.473 38.000 -0.069 0.000 1.034 177 I HN 0.063 nan 8.210 nan 0.000 0.405 178 A N 0.335 123.196 122.820 0.067 0.000 2.084 178 A HA -0.202 4.118 4.320 0.000 0.000 0.221 178 A C 2.370 179.907 177.584 -0.079 0.000 1.161 178 A CA 1.429 53.473 52.037 0.012 0.000 0.653 178 A CB -0.582 18.397 19.000 -0.036 0.000 0.802 178 A HN 0.422 nan 8.150 nan 0.000 0.457 179 R N -0.867 119.642 120.500 0.014 0.000 2.300 179 R HA 0.268 4.608 4.340 0.000 0.000 0.199 179 R C -0.147 176.307 176.300 0.257 0.000 0.920 179 R CA -0.197 55.951 56.100 0.079 0.000 1.046 179 R CB -0.021 30.337 30.300 0.098 0.000 0.984 179 R HN 0.495 nan 8.270 nan 0.000 0.493 180 I N 3.164 123.876 120.570 0.238 0.000 2.692 180 I HA -0.018 4.152 4.170 0.000 0.000 0.284 180 I C 0.568 176.871 176.117 0.311 0.000 1.159 180 I CA 0.399 61.847 61.300 0.247 0.000 1.423 180 I CB 0.291 38.427 38.000 0.227 0.000 1.380 180 I HN 0.030 nan 8.210 nan 0.000 0.580 181 R N 3.938 124.564 120.500 0.210 0.000 2.795 181 R HA 0.438 4.778 4.340 0.000 0.000 0.275 181 R C 0.311 176.650 176.300 0.066 0.000 0.981 181 R CA -0.805 55.377 56.100 0.136 0.000 0.917 181 R CB 1.181 31.502 30.300 0.034 0.000 1.202 181 R HN 0.330 nan 8.270 nan 0.000 0.469 182 V N 1.430 121.360 119.914 0.027 0.000 2.370 182 V HA -0.330 3.790 4.120 0.000 0.000 0.252 182 V C 2.585 178.677 176.094 -0.004 0.000 1.068 182 V CA 2.422 64.724 62.300 0.003 0.000 1.061 182 V CB -0.857 30.951 31.823 -0.025 0.000 0.656 182 V HN 0.909 nan 8.190 nan 0.000 0.455 183 K N 0.345 120.734 120.400 -0.018 0.000 2.173 183 K HA -0.274 4.046 4.320 0.000 0.000 0.207 183 K C 1.228 177.808 176.600 -0.032 0.000 1.046 183 K CA 2.126 58.393 56.287 -0.033 0.000 0.929 183 K CB -0.265 32.208 32.500 -0.046 0.000 0.720 183 K HN 0.492 nan 8.250 nan 0.000 0.453 184 D N 0.434 120.835 120.400 0.001 0.000 2.319 184 D HA 0.127 4.767 4.640 0.000 0.000 0.230 184 D C 0.157 176.491 176.300 0.056 0.000 1.094 184 D CA 0.342 54.356 54.000 0.023 0.000 0.856 184 D CB 0.100 40.958 40.800 0.096 0.000 0.915 184 D HN 0.266 nan 8.370 nan 0.000 0.517 185 I N 0.376 120.966 120.570 0.034 0.000 2.493 185 I HA 0.271 4.442 4.170 0.000 0.000 0.298 185 I C 0.607 176.740 176.117 0.026 0.000 0.998 185 I CA -0.572 60.752 61.300 0.042 0.000 1.137 185 I CB 1.887 39.910 38.000 0.037 0.000 1.310 185 I HN -0.181 nan 8.210 nan 0.000 0.445 186 S N 5.560 121.280 115.700 0.033 0.000 2.840 186 S HA 0.681 5.151 4.470 0.000 0.000 0.307 186 S C -0.882 173.733 174.600 0.025 0.000 1.180 186 S CA -1.089 57.125 58.200 0.023 0.000 0.846 186 S CB 2.359 65.574 63.200 0.026 0.000 1.233 186 S HN 0.502 nan 8.310 nan 0.000 0.548 187 R N 0.542 121.055 120.500 0.020 0.000 2.621 187 R HA 0.602 4.943 4.340 0.000 0.000 0.292 187 R C -0.743 175.569 176.300 0.020 0.000 0.969 187 R CA -0.472 55.641 56.100 0.020 0.000 0.887 187 R CB 1.650 31.959 30.300 0.016 0.000 1.180 187 R HN 0.795 nan 8.270 nan 0.000 0.450 188 T N 0.907 115.474 114.554 0.021 0.000 2.816 188 T HA 0.063 4.413 4.350 0.000 0.000 0.282 188 T C 1.071 175.781 174.700 0.016 0.000 0.993 188 T CA -0.525 61.586 62.100 0.019 0.000 0.994 188 T CB 0.642 69.522 68.868 0.020 0.000 1.025 188 T HN 0.386 nan 8.240 nan 0.000 0.529 189 D N 1.485 121.894 120.400 0.015 0.000 2.117 189 D HA -0.074 4.566 4.640 0.000 0.000 0.197 189 D C 2.125 178.433 176.300 0.014 0.000 0.987 189 D CA 1.111 55.119 54.000 0.013 0.000 0.829 189 D CB -0.446 40.361 40.800 0.012 0.000 0.961 189 D HN 0.730 nan 8.370 nan 0.000 0.460 190 G N -0.210 108.600 108.800 0.016 0.000 2.776 190 G HA2 0.133 4.093 3.960 0.000 0.000 0.209 190 G HA3 0.133 4.093 3.960 0.000 0.000 0.209 190 G C 1.257 176.168 174.900 0.019 0.000 1.145 190 G CA 0.669 45.779 45.100 0.017 0.000 0.791 190 G HN 0.482 nan 8.290 nan 0.000 0.530 191 G N -0.588 108.223 108.800 0.019 0.000 2.143 191 G HA2 -0.265 3.695 3.960 0.000 0.000 0.249 191 G HA3 -0.265 3.695 3.960 0.000 0.000 0.249 191 G C 0.512 175.428 174.900 0.026 0.000 0.981 191 G CA 0.099 45.212 45.100 0.021 0.000 0.665 191 G HN 0.660 nan 8.290 nan 0.000 0.528 192 R N -0.583 119.934 120.500 0.028 0.000 2.528 192 R HA 0.649 4.989 4.340 0.000 0.000 0.271 192 R C 0.923 177.243 176.300 0.033 0.000 1.056 192 R CA -0.522 55.598 56.100 0.033 0.000 1.117 192 R CB 0.560 30.879 30.300 0.032 0.000 1.085 192 R HN 0.297 nan 8.270 nan 0.000 0.530 193 M N 1.954 121.578 119.600 0.040 0.000 2.250 193 M HA 0.202 4.682 4.480 0.000 0.000 0.344 193 M C -0.634 175.689 176.300 0.038 0.000 1.150 193 M CA -0.439 54.886 55.300 0.041 0.000 1.147 193 M CB 0.850 33.480 32.600 0.050 0.000 1.498 193 M HN 0.236 nan 8.290 nan 0.000 0.461 194 L N 5.057 126.304 121.223 0.041 0.000 2.427 194 L HA 0.516 4.856 4.340 0.000 0.000 0.264 194 L C -1.164 175.742 176.870 0.059 0.000 0.989 194 L CA -0.053 54.812 54.840 0.041 0.000 0.865 194 L CB 0.749 42.831 42.059 0.040 0.000 1.209 194 L HN 0.570 nan 8.230 nan 0.000 0.430 195 I N 4.830 125.433 120.570 0.056 0.000 2.471 195 I HA 0.160 4.331 4.170 0.000 0.000 0.286 195 I C -0.010 176.165 176.117 0.096 0.000 1.079 195 I CA -0.262 61.085 61.300 0.078 0.000 1.398 195 I CB 0.435 38.473 38.000 0.064 0.000 1.403 195 I HN 0.585 nan 8.210 nan 0.000 0.530 196 H N 8.569 127.651 119.070 0.020 0.000 2.552 196 H HA 0.382 4.938 4.556 0.000 0.000 0.311 196 H C -0.798 174.543 175.328 0.022 0.000 1.071 196 H CA -0.866 55.191 56.048 0.015 0.000 1.307 196 H CB 1.256 31.026 29.762 0.015 0.000 1.416 196 H HN 0.613 nan 8.280 nan 0.000 0.464 197 I N 3.163 123.668 120.570 -0.110 0.000 2.328 197 I HA 0.614 4.784 4.170 0.000 0.000 0.287 197 I C 0.020 176.106 176.117 -0.051 0.000 1.012 197 I CA -0.632 60.667 61.300 -0.001 0.000 1.195 197 I CB 1.142 39.120 38.000 -0.037 0.000 1.350 197 I HN 0.500 nan 8.210 nan 0.000 0.464 198 G N 4.683 113.576 108.800 0.155 0.000 2.705 198 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 198 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 198 G C 0.104 175.061 174.900 0.096 0.000 1.315 198 G CA -1.258 43.939 45.100 0.162 0.000 1.045 198 G HN 0.789 nan 8.290 nan 0.000 0.517 199 R N -1.427 119.124 120.500 0.085 0.000 3.701 199 R HA -0.160 4.180 4.340 0.000 0.000 0.276 199 R C 0.050 176.380 176.300 0.051 0.000 1.150 199 R CA 0.798 56.937 56.100 0.065 0.000 0.763 199 R CB -2.238 28.107 30.300 0.075 0.000 1.147 199 R HN 0.411 nan 8.270 nan 0.000 0.489 200 T N 1.733 116.307 114.554 0.033 0.000 2.829 200 T HA 0.046 4.396 4.350 0.000 0.000 0.293 200 T C 0.582 175.296 174.700 0.025 0.000 0.970 200 T CA -0.112 62.001 62.100 0.021 0.000 1.168 200 T CB 0.561 69.427 68.868 -0.005 0.000 0.911 200 T HN 0.004 nan 8.240 nan 0.000 0.535 201 K N 3.733 124.154 120.400 0.035 0.000 1.871 201 K HA 0.145 4.465 4.320 0.000 0.000 0.214 201 K C 0.017 176.635 176.600 0.029 0.000 1.145 201 K CA 0.428 56.738 56.287 0.039 0.000 1.263 201 K CB -0.672 31.861 32.500 0.056 0.000 1.075 201 K HN 0.582 nan 8.250 nan 0.000 0.261 202 T N 0.410 114.976 114.554 0.020 0.000 3.343 202 T HA 0.036 4.386 4.350 0.000 0.000 0.383 202 T C -0.026 174.679 174.700 0.009 0.000 1.615 202 T CA -0.778 61.330 62.100 0.013 0.000 1.153 202 T CB 0.724 69.596 68.868 0.007 0.000 1.434 202 T HN 0.194 nan 8.240 nan 0.000 0.476 203 L N 3.522 124.749 121.223 0.007 0.000 2.179 203 L HA 0.380 4.720 4.340 0.000 0.000 0.208 203 L C 0.780 177.651 176.870 0.002 0.000 1.096 203 L CA 1.730 56.574 54.840 0.005 0.000 0.779 203 L CB 0.380 42.441 42.059 0.004 0.000 0.922 203 L HN 0.550 nan 8.230 nan 0.000 0.443 204 V N 0.503 120.418 119.914 0.001 0.000 2.294 204 V HA 0.230 4.350 4.120 0.000 0.000 0.258 204 V C 0.601 176.692 176.094 -0.005 0.000 1.080 204 V CA -0.197 62.102 62.300 -0.002 0.000 1.128 204 V CB 0.098 31.922 31.823 0.000 0.000 1.323 204 V HN 0.196 nan 8.190 nan 0.000 0.498 205 S N 2.150 117.844 115.700 -0.010 0.000 4.175 205 S HA -0.003 4.467 4.470 0.000 0.000 0.193 205 S C 1.399 175.983 174.600 -0.027 0.000 1.373 205 S CA 0.012 58.200 58.200 -0.019 0.000 0.908 205 S CB -0.487 62.697 63.200 -0.026 0.000 1.547 205 S HN 0.874 nan 8.310 nan 0.000 0.440 206 T N -0.788 113.755 114.554 -0.018 0.000 4.678 206 T HA 0.332 4.682 4.350 0.000 0.000 0.230 206 T C 0.910 175.594 174.700 -0.028 0.000 0.757 206 T CA 0.119 62.210 62.100 -0.016 0.000 0.966 206 T CB -0.252 68.615 68.868 -0.001 0.000 1.424 206 T HN 0.445 nan 8.240 nan 0.000 0.886 207 A N 0.409 123.199 122.820 -0.050 0.000 2.010 207 A HA 0.811 5.131 4.320 0.000 0.000 0.193 207 A C 1.060 178.593 177.584 -0.086 0.000 1.659 207 A CA 0.160 52.149 52.037 -0.080 0.000 1.175 207 A CB 0.532 19.468 19.000 -0.107 0.000 1.301 207 A HN 1.624 nan 8.150 nan 0.000 0.448 208 G N -1.936 106.818 108.800 -0.077 0.000 2.335 208 G HA2 0.311 4.271 3.960 0.000 0.000 0.592 208 G HA3 0.311 4.271 3.960 0.000 0.000 0.592 208 G C -0.121 174.713 174.900 -0.111 0.000 1.442 208 G CA -0.148 44.901 45.100 -0.085 0.000 0.976 208 G HN 0.710 nan 8.290 nan 0.000 0.652 209 V N -0.037 119.796 119.914 -0.135 0.000 3.635 209 V HA 0.344 4.464 4.120 0.000 0.000 0.266 209 V C 0.785 176.705 176.094 -0.290 0.000 1.316 209 V CA 1.481 63.641 62.300 -0.233 0.000 1.060 209 V CB 0.491 32.182 31.823 -0.221 0.000 0.820 209 V HN 0.655 nan 8.190 nan 0.000 0.447 210 E N 0.240 120.345 120.200 -0.159 0.000 2.314 210 E HA 0.540 4.890 4.350 0.000 0.000 0.272 210 E C -1.177 175.384 176.600 -0.065 0.000 0.884 210 E CA -0.734 55.606 56.400 -0.100 0.000 0.753 210 E CB 2.375 32.045 29.700 -0.050 0.000 1.213 210 E HN -0.008 nan 8.360 nan 0.000 0.432 211 K N 1.034 121.408 120.400 -0.043 0.000 2.378 211 K HA 0.653 4.973 4.320 0.000 0.000 0.252 211 K C -1.248 175.341 176.600 -0.017 0.000 0.931 211 K CA -0.852 55.410 56.287 -0.043 0.000 0.794 211 K CB 2.260 34.725 32.500 -0.059 0.000 1.181 211 K HN 0.551 nan 8.250 nan 0.000 0.425 212 A N 4.238 127.047 122.820 -0.018 0.000 2.271 212 A HA 0.494 4.814 4.320 0.000 0.000 0.317 212 A C -0.232 177.354 177.584 0.002 0.000 1.245 212 A CA -0.727 51.310 52.037 -0.000 0.000 0.857 212 A CB 0.417 19.419 19.000 0.003 0.000 1.175 212 A HN 0.489 nan 8.150 nan 0.000 0.512 213 L N 2.206 123.440 121.223 0.019 0.000 2.436 213 L HA 0.320 4.660 4.340 0.000 0.000 0.265 213 L C 1.337 178.232 176.870 0.042 0.000 1.168 213 L CA 0.374 55.232 54.840 0.031 0.000 0.815 213 L CB 1.036 43.125 42.059 0.050 0.000 1.109 213 L HN 0.943 nan 8.230 nan 0.000 0.462 214 S N 1.846 117.580 115.700 0.057 0.000 2.645 214 S HA 0.316 4.786 4.470 0.000 0.000 0.266 214 S C 1.381 176.025 174.600 0.073 0.000 1.258 214 S CA -0.719 57.521 58.200 0.066 0.000 0.990 214 S CB 0.894 64.147 63.200 0.088 0.000 0.967 214 S HN 0.499 nan 8.310 nan 0.000 0.556 215 L N 1.176 122.439 121.223 0.066 0.000 2.013 215 L HA -0.052 4.288 4.340 0.000 0.000 0.212 215 L C 2.897 179.812 176.870 0.076 0.000 1.073 215 L CA 1.765 56.642 54.840 0.061 0.000 0.753 215 L CB -1.399 40.690 42.059 0.051 0.000 0.890 215 L HN 1.007 nan 8.230 nan 0.000 0.432 216 G N -0.446 108.409 108.800 0.092 0.000 2.480 216 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 216 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 216 G C 1.538 176.522 174.900 0.139 0.000 1.200 216 G CA 1.067 46.233 45.100 0.110 0.000 0.782 216 G HN 0.211 nan 8.290 nan 0.000 0.554 217 V N 1.022 121.040 119.914 0.174 0.000 2.490 217 V HA -0.171 3.949 4.120 0.000 0.000 0.250 217 V C 3.120 179.299 176.094 0.142 0.000 1.061 217 V CA 2.222 64.637 62.300 0.191 0.000 1.064 217 V CB -0.919 31.006 31.823 0.170 0.000 0.670 217 V HN 0.395 nan 8.190 nan 0.000 0.461 218 T N -0.012 114.607 114.554 0.108 0.000 2.684 218 T HA -0.270 4.080 4.350 0.000 0.000 0.267 218 T C 1.919 176.675 174.700 0.092 0.000 1.036 218 T CA 2.004 64.157 62.100 0.090 0.000 1.148 218 T CB -0.235 68.674 68.868 0.068 0.000 0.863 218 T HN 0.569 nan 8.240 nan 0.000 0.436 219 K N 1.185 121.637 120.400 0.087 0.000 2.000 219 K HA -0.159 4.161 4.320 0.000 0.000 0.218 219 K C 2.275 178.936 176.600 0.102 0.000 1.053 219 K CA 1.635 57.970 56.287 0.080 0.000 0.946 219 K CB -0.572 31.970 32.500 0.070 0.000 0.723 219 K HN 0.306 nan 8.250 nan 0.000 0.446 220 L N 1.111 122.408 121.223 0.123 0.000 2.021 220 L HA -0.228 4.112 4.340 0.000 0.000 0.215 220 L C 2.573 179.557 176.870 0.189 0.000 1.074 220 L CA 1.442 56.373 54.840 0.152 0.000 0.760 220 L CB -0.786 41.379 42.059 0.176 0.000 0.889 220 L HN 0.117 nan 8.230 nan 0.000 0.433 221 V N -0.302 119.722 119.914 0.182 0.000 2.515 221 V HA -0.220 3.900 4.120 0.000 0.000 0.250 221 V C 2.353 178.562 176.094 0.191 0.000 1.058 221 V CA 1.667 64.092 62.300 0.207 0.000 1.064 221 V CB -0.599 31.320 31.823 0.161 0.000 0.675 221 V HN 0.458 nan 8.190 nan 0.000 0.461 222 E N 0.406 120.681 120.200 0.125 0.000 2.031 222 E HA -0.251 4.099 4.350 0.000 0.000 0.193 222 E C 2.408 179.051 176.600 0.072 0.000 0.994 222 E CA 1.344 57.788 56.400 0.074 0.000 0.800 222 E CB -0.299 29.433 29.700 0.053 0.000 0.752 222 E HN 0.451 nan 8.360 nan 0.000 0.447 223 R N 0.739 121.300 120.500 0.101 0.000 2.154 223 R HA -0.202 4.138 4.340 0.000 0.000 0.248 223 R C 2.146 178.528 176.300 0.136 0.000 1.155 223 R CA 1.857 58.017 56.100 0.100 0.000 0.979 223 R CB -0.317 30.053 30.300 0.115 0.000 0.869 223 R HN 0.496 nan 8.270 nan 0.000 0.452 224 W N 0.794 122.102 121.300 0.012 0.000 2.523 224 W HA -0.064 4.596 4.660 -0.000 0.000 0.278 224 W C 1.260 177.757 176.519 -0.036 0.000 1.236 224 W CA 0.558 57.902 57.345 -0.000 0.000 1.306 224 W CB -0.088 29.377 29.460 0.009 0.000 1.101 224 W HN 0.079 nan 8.180 nan 0.000 0.577 225 I N 2.051 122.467 120.570 -0.257 0.000 2.394 225 I HA -0.317 3.853 4.170 0.000 0.000 0.251 225 I C 2.759 178.671 176.117 -0.343 0.000 1.136 225 I CA 1.759 62.825 61.300 -0.390 0.000 1.425 225 I CB -0.544 37.366 38.000 -0.149 0.000 1.079 225 I HN -0.030 nan 8.210 nan 0.000 0.425 226 S N 0.440 116.010 115.700 -0.217 0.000 2.341 226 S HA -0.057 4.413 4.470 0.000 0.000 0.216 226 S C 1.974 176.454 174.600 -0.199 0.000 1.034 226 S CA 0.664 58.766 58.200 -0.165 0.000 0.964 226 S CB -0.925 62.224 63.200 -0.085 0.000 0.882 226 S HN 0.176 nan 8.310 nan 0.000 0.469 227 V N 3.270 123.081 119.914 -0.173 0.000 2.660 227 V HA -0.139 3.981 4.120 0.000 0.000 0.257 227 V C 2.958 178.889 176.094 -0.271 0.000 1.088 227 V CA 1.921 64.133 62.300 -0.146 0.000 1.106 227 V CB -1.151 30.653 31.823 -0.032 0.000 0.686 227 V HN 0.847 nan 8.190 nan 0.000 0.481 228 S N -0.660 114.699 115.700 -0.569 0.000 2.483 228 S HA 0.249 4.720 4.470 0.000 0.000 0.221 228 S C 1.733 176.055 174.600 -0.464 0.000 1.030 228 S CA 0.664 58.410 58.200 -0.757 0.000 0.925 228 S CB 0.460 62.521 63.200 -1.897 0.000 0.795 228 S HN 1.151 nan 8.310 nan 0.000 0.511 229 G N 1.183 109.746 108.800 -0.394 0.000 2.283 229 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 229 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 229 G C 0.599 175.365 174.900 -0.223 0.000 1.029 229 G CA 0.413 45.365 45.100 -0.246 0.000 0.840 229 G HN 0.721 nan 8.290 nan 0.000 0.505 230 V N -0.376 119.360 119.914 -0.297 0.000 2.970 230 V HA 0.082 4.202 4.120 0.000 0.000 0.260 230 V C 2.829 178.845 176.094 -0.130 0.000 1.100 230 V CA 2.220 64.410 62.300 -0.183 0.000 1.122 230 V CB -0.276 31.445 31.823 -0.170 0.000 0.721 230 V HN 0.935 nan 8.190 nan 0.000 0.483 231 A N -0.716 122.013 122.820 -0.151 0.000 2.239 231 A HA -0.141 4.179 4.320 0.000 0.000 0.209 231 A C 1.956 179.490 177.584 -0.084 0.000 1.171 231 A CA 0.980 52.954 52.037 -0.105 0.000 0.768 231 A CB -0.459 18.477 19.000 -0.107 0.000 0.790 231 A HN 0.485 nan 8.150 nan 0.000 0.478 232 D N 0.117 120.465 120.400 -0.086 0.000 2.144 232 D HA -0.096 4.544 4.640 0.000 0.000 0.200 232 D C -0.076 176.189 176.300 -0.057 0.000 0.978 232 D CA 1.006 54.965 54.000 -0.068 0.000 0.833 232 D CB 0.194 40.955 40.800 -0.065 0.000 0.961 232 D HN 0.458 nan 8.370 nan 0.000 0.470 233 D N -1.519 118.845 120.400 -0.060 0.000 2.619 233 D HA 0.128 4.768 4.640 0.000 0.000 0.241 233 D C -1.865 174.397 176.300 -0.063 0.000 1.087 233 D CA -1.783 52.183 54.000 -0.057 0.000 0.851 233 D CB 2.807 43.572 40.800 -0.058 0.000 1.474 233 D HN -0.131 nan 8.370 nan 0.000 0.478 234 P HA -0.068 nan 4.420 nan 0.000 0.216 234 P C 0.607 177.860 177.300 -0.079 0.000 1.153 234 P CA 0.926 63.990 63.100 -0.060 0.000 0.844 234 P CB 0.405 32.074 31.700 -0.053 0.000 0.787 235 N N -0.361 118.278 118.700 -0.102 0.000 2.609 235 N HA -0.056 4.685 4.740 0.000 0.000 0.190 235 N C 0.196 175.556 175.510 -0.250 0.000 1.157 235 N CA -0.061 52.891 53.050 -0.164 0.000 0.918 235 N CB -0.571 37.821 38.487 -0.159 0.000 0.978 235 N HN 0.141 nan 8.380 nan 0.000 0.448 236 N N 1.231 119.838 118.700 -0.154 0.000 2.438 236 N HA -0.013 4.727 4.740 0.000 0.000 0.267 236 N C -0.781 174.702 175.510 -0.045 0.000 1.222 236 N CA 0.203 53.183 53.050 -0.116 0.000 0.930 236 N CB 0.070 38.524 38.487 -0.054 0.000 1.083 236 N HN 0.127 nan 8.380 nan 0.000 0.476 237 Y N 2.646 122.985 120.300 0.065 0.000 2.729 237 Y HA -0.113 4.437 4.550 -0.000 0.000 0.331 237 Y C 1.905 177.871 175.900 0.110 0.000 1.208 237 Y CA -0.220 57.941 58.100 0.101 0.000 1.521 237 Y CB 0.446 38.984 38.460 0.131 0.000 1.233 237 Y HN 0.543 nan 8.280 nan 0.000 0.539 238 L N 3.131 124.502 121.223 0.246 0.000 2.054 238 L HA -0.264 4.077 4.340 0.000 0.000 0.220 238 L C 0.138 177.042 176.870 0.057 0.000 1.081 238 L CA 1.589 56.473 54.840 0.073 0.000 0.780 238 L CB -0.102 41.935 42.059 -0.037 0.000 0.893 238 L HN 0.448 nan 8.230 nan 0.000 0.438 239 F N -1.069 119.090 119.950 0.348 0.000 2.421 239 F HA 0.343 4.870 4.527 0.000 0.000 0.337 239 F C 0.616 176.578 175.800 0.269 0.000 1.105 239 F CA -0.961 57.209 58.000 0.283 0.000 1.049 239 F CB 0.982 40.027 39.000 0.074 0.000 1.139 239 F HN 0.107 nan 8.300 nan 0.000 0.479 240 C N 1.690 121.283 119.300 0.489 0.000 3.259 240 C HA 0.748 5.208 4.460 0.000 0.000 0.328 240 C C -0.122 175.023 174.990 0.259 0.000 1.425 240 C CA -1.426 57.795 59.018 0.338 0.000 1.465 240 C CB 1.637 29.565 27.740 0.315 0.000 1.890 240 C HN 0.946 nan 8.230 nan 0.000 0.450 241 R N 0.028 120.638 120.500 0.183 0.000 2.679 241 R HA 0.613 4.953 4.340 0.000 0.000 0.269 241 R C -1.400 174.991 176.300 0.152 0.000 1.076 241 R CA -0.036 56.139 56.100 0.125 0.000 1.160 241 R CB 0.556 30.911 30.300 0.091 0.000 1.054 241 R HN 0.722 nan 8.270 nan 0.000 0.507 242 V N 4.828 124.809 119.914 0.111 0.000 2.501 242 V HA 0.232 4.352 4.120 0.000 0.000 0.277 242 V C -0.643 175.494 176.094 0.072 0.000 1.004 242 V CA -0.871 61.499 62.300 0.118 0.000 0.862 242 V CB 1.256 33.169 31.823 0.151 0.000 1.035 242 V HN 0.826 nan 8.190 nan 0.000 0.448 243 R N 2.572 123.109 120.500 0.062 0.000 2.862 243 R HA 0.009 4.349 4.340 0.000 0.000 0.267 243 R C 1.414 177.737 176.300 0.038 0.000 0.995 243 R CA 0.115 56.242 56.100 0.044 0.000 1.140 243 R CB 0.158 30.481 30.300 0.038 0.000 1.031 243 R HN 0.779 nan 8.270 nan 0.000 0.459 244 K N 0.889 121.306 120.400 0.029 0.000 2.720 244 K HA -0.117 4.203 4.320 0.000 0.000 0.206 244 K C -0.054 176.561 176.600 0.025 0.000 1.000 244 K CA 1.504 57.806 56.287 0.024 0.000 1.067 244 K CB -0.419 32.092 32.500 0.018 0.000 0.861 244 K HN 0.644 nan 8.250 nan 0.000 0.492 245 N N -0.950 117.768 118.700 0.030 0.000 2.380 245 N HA 0.091 4.831 4.740 0.000 0.000 0.227 245 N C 0.821 176.351 175.510 0.034 0.000 1.139 245 N CA 0.256 53.322 53.050 0.027 0.000 0.843 245 N CB 0.989 39.491 38.487 0.024 0.000 1.327 245 N HN 0.190 nan 8.380 nan 0.000 0.470 246 G N -0.399 108.427 108.800 0.045 0.000 2.157 246 G HA2 -0.050 3.910 3.960 0.000 0.000 0.118 246 G HA3 -0.050 3.910 3.960 0.000 0.000 0.118 246 G C -1.051 173.885 174.900 0.060 0.000 1.032 246 G CA -0.073 45.060 45.100 0.056 0.000 0.697 246 G HN 0.262 nan 8.290 nan 0.000 0.495 247 V N 1.142 121.091 119.914 0.058 0.000 2.378 247 V HA 0.780 4.900 4.120 0.000 0.000 0.288 247 V C 0.787 176.924 176.094 0.072 0.000 1.016 247 V CA -0.310 62.020 62.300 0.049 0.000 0.840 247 V CB 1.471 33.312 31.823 0.030 0.000 0.994 247 V HN 1.114 nan 8.190 nan 0.000 0.431 248 A N 4.182 127.044 122.820 0.070 0.000 2.450 248 A HA 0.669 4.989 4.320 0.000 0.000 0.255 248 A C 0.652 178.273 177.584 0.062 0.000 1.096 248 A CA 0.289 52.390 52.037 0.107 0.000 0.778 248 A CB 0.484 19.488 19.000 0.007 0.000 1.031 248 A HN 1.397 nan 8.150 nan 0.000 0.494 249 A N 5.162 128.040 122.820 0.098 0.000 3.056 249 A HA 0.608 4.928 4.320 0.000 0.000 0.328 249 A C -2.357 175.277 177.584 0.084 0.000 1.233 249 A CA -1.443 50.637 52.037 0.071 0.000 0.965 249 A CB -0.509 18.534 19.000 0.071 0.000 1.123 249 A HN 0.632 nan 8.150 nan 0.000 0.502 250 P HA 0.204 nan 4.420 nan 0.000 0.270 250 P C 0.291 177.633 177.300 0.069 0.000 1.221 250 P CA 0.485 63.623 63.100 0.063 0.000 0.788 250 P CB 0.650 32.347 31.700 -0.006 0.000 0.904 251 S N -0.421 115.332 115.700 0.088 0.000 2.627 251 S HA 0.653 5.123 4.470 0.000 0.000 0.268 251 S C -1.333 173.287 174.600 0.035 0.000 1.130 251 S CA 0.011 58.257 58.200 0.075 0.000 0.819 251 S CB 0.516 63.790 63.200 0.124 0.000 1.100 251 S HN 0.370 nan 8.310 nan 0.000 0.465 252 A N 0.755 123.552 122.820 -0.038 0.000 2.622 252 A HA 0.427 4.747 4.320 0.000 0.000 0.283 252 A C 0.812 178.306 177.584 -0.150 0.000 0.998 252 A CA 0.808 52.694 52.037 -0.252 0.000 0.985 252 A CB -0.330 18.535 19.000 -0.225 0.000 1.236 252 A HN 1.342 nan 8.150 nan 0.000 0.559 253 T N -4.201 110.379 114.554 0.045 0.000 2.958 253 T HA 0.417 4.767 4.350 0.000 0.000 0.256 253 T C 0.402 175.229 174.700 0.213 0.000 0.983 253 T CA 0.565 62.723 62.100 0.097 0.000 0.924 253 T CB 0.262 69.165 68.868 0.059 0.000 1.136 253 T HN 0.112 nan 8.240 nan 0.000 0.506 254 S N 1.483 117.368 115.700 0.308 0.000 2.536 254 S HA 0.549 5.019 4.470 0.000 0.000 0.271 254 S C -1.404 173.385 174.600 0.314 0.000 1.134 254 S CA -1.050 57.310 58.200 0.267 0.000 0.897 254 S CB 2.256 65.541 63.200 0.142 0.000 1.094 254 S HN 0.652 nan 8.310 nan 0.000 0.473 255 Q N 1.491 121.288 119.800 -0.006 0.000 2.351 255 Q HA 0.662 5.003 4.340 0.000 0.000 0.273 255 Q C -0.751 175.200 176.000 -0.082 0.000 1.077 255 Q CA -0.959 54.685 55.803 -0.264 0.000 0.843 255 Q CB 1.298 29.460 28.738 -0.960 0.000 1.367 255 Q HN 0.566 nan 8.270 nan 0.000 0.449 256 L N 2.602 123.812 121.223 -0.023 0.000 2.578 256 L HA 0.012 4.352 4.340 0.000 0.000 0.279 256 L C 0.374 177.221 176.870 -0.038 0.000 1.227 256 L CA 0.156 54.997 54.840 0.001 0.000 0.900 256 L CB 0.774 42.847 42.059 0.024 0.000 1.144 256 L HN 0.982 nan 8.230 nan 0.000 0.496 257 S N 1.339 117.023 115.700 -0.027 0.000 2.593 257 S HA 0.057 4.528 4.470 0.000 0.000 0.269 257 S C 1.303 175.892 174.600 -0.019 0.000 1.334 257 S CA -0.139 58.050 58.200 -0.018 0.000 1.015 257 S CB 1.457 64.655 63.200 -0.003 0.000 0.912 257 S HN 0.788 nan 8.310 nan 0.000 0.541 258 T N 0.271 114.832 114.554 0.011 0.000 2.788 258 T HA -0.151 4.199 4.350 0.000 0.000 0.268 258 T C 1.802 176.518 174.700 0.026 0.000 1.044 258 T CA 1.144 63.265 62.100 0.035 0.000 1.139 258 T CB -0.451 68.454 68.868 0.062 0.000 0.867 258 T HN 0.650 nan 8.240 nan 0.000 0.454 259 R N 2.176 122.686 120.500 0.017 0.000 2.083 259 R HA 0.100 4.440 4.340 0.000 0.000 0.237 259 R C 2.630 178.919 176.300 -0.019 0.000 1.137 259 R CA 1.777 57.883 56.100 0.010 0.000 0.951 259 R CB -1.238 29.067 30.300 0.009 0.000 0.851 259 R HN 0.498 nan 8.270 nan 0.000 0.434 260 A N 0.570 123.361 122.820 -0.048 0.000 1.865 260 A HA -0.140 4.180 4.320 0.000 0.000 0.217 260 A C 2.288 179.753 177.584 -0.198 0.000 1.191 260 A CA 1.726 53.702 52.037 -0.102 0.000 0.623 260 A CB -0.809 18.129 19.000 -0.102 0.000 0.826 260 A HN 0.360 nan 8.150 nan 0.000 0.444 261 L N -0.560 120.523 121.223 -0.234 0.000 2.043 261 L HA -0.265 4.075 4.340 0.000 0.000 0.212 261 L C 2.664 179.418 176.870 -0.193 0.000 1.075 261 L CA 1.910 56.477 54.840 -0.455 0.000 0.752 261 L CB -0.924 41.036 42.059 -0.165 0.000 0.891 261 L HN 0.528 nan 8.230 nan 0.000 0.432 262 E N 0.226 120.454 120.200 0.046 0.000 2.049 262 E HA -0.219 4.131 4.350 0.000 0.000 0.198 262 E C 2.211 178.892 176.600 0.136 0.000 1.007 262 E CA 1.275 57.788 56.400 0.189 0.000 0.809 262 E CB -0.478 29.288 29.700 0.111 0.000 0.749 262 E HN 0.592 nan 8.360 nan 0.000 0.450 263 G N 2.022 110.831 108.800 0.014 0.000 2.513 263 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 263 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 263 G C 1.638 176.521 174.900 -0.028 0.000 1.160 263 G CA 1.245 46.344 45.100 -0.001 0.000 0.767 263 G HN 0.172 nan 8.290 nan 0.000 0.571 264 I N -0.369 120.083 120.570 -0.196 0.000 2.236 264 I HA -0.249 3.922 4.170 0.000 0.000 0.249 264 I C 2.494 178.525 176.117 -0.144 0.000 1.102 264 I CA 1.139 62.254 61.300 -0.308 0.000 1.365 264 I CB -0.367 37.173 38.000 -0.767 0.000 1.051 264 I HN 0.062 nan 8.210 nan 0.000 0.420 265 F N 0.961 120.899 119.950 -0.019 0.000 2.084 265 F HA -0.166 4.361 4.527 0.001 0.000 0.296 265 F C 2.660 178.616 175.800 0.260 0.000 1.111 265 F CA 1.671 59.760 58.000 0.147 0.000 1.224 265 F CB -0.590 38.502 39.000 0.154 0.000 0.991 265 F HN 0.036 nan 8.300 nan 0.000 0.471 266 E N 0.051 120.459 120.200 0.348 0.000 2.038 266 E HA -0.259 4.091 4.350 0.000 0.000 0.195 266 E C 2.358 179.086 176.600 0.212 0.000 1.000 266 E CA 1.194 57.728 56.400 0.224 0.000 0.803 266 E CB -0.255 29.514 29.700 0.116 0.000 0.750 266 E HN 0.314 nan 8.360 nan 0.000 0.448 267 A N 0.195 123.102 122.820 0.145 0.000 1.873 267 A HA -0.221 4.099 4.320 0.000 0.000 0.218 267 A C 2.402 180.082 177.584 0.160 0.000 1.193 267 A CA 2.332 54.433 52.037 0.107 0.000 0.629 267 A CB -1.134 17.889 19.000 0.039 0.000 0.826 267 A HN 0.341 nan 8.150 nan 0.000 0.447 268 T N -1.366 113.323 114.554 0.226 0.000 2.881 268 T HA -0.140 4.211 4.350 0.000 0.000 0.270 268 T C 1.819 176.768 174.700 0.415 0.000 1.068 268 T CA 1.383 63.673 62.100 0.317 0.000 1.131 268 T CB -0.381 68.711 68.868 0.373 0.000 0.871 268 T HN 0.656 nan 8.240 nan 0.000 0.479 269 H N 1.260 120.499 119.070 0.282 0.000 2.372 269 H HA 0.122 4.678 4.556 0.000 0.000 0.301 269 H C 2.564 177.909 175.328 0.028 0.000 1.065 269 H CA 1.211 57.216 56.048 -0.071 0.000 1.364 269 H CB 0.023 29.576 29.762 -0.349 0.000 1.406 269 H HN 0.273 nan 8.280 nan 0.000 0.521 270 R N 0.804 121.405 120.500 0.168 0.000 2.081 270 R HA -0.104 4.237 4.340 0.000 0.000 0.235 270 R C 2.638 178.949 176.300 0.019 0.000 1.131 270 R CA 1.350 57.512 56.100 0.102 0.000 0.960 270 R CB -0.521 29.834 30.300 0.092 0.000 0.856 270 R HN 0.371 nan 8.270 nan 0.000 0.436 271 L N 0.551 121.791 121.223 0.030 0.000 2.189 271 L HA -0.158 4.182 4.340 0.000 0.000 0.214 271 L C 1.704 178.522 176.870 -0.086 0.000 1.097 271 L CA 1.458 56.295 54.840 -0.004 0.000 0.764 271 L CB 0.014 42.096 42.059 0.039 0.000 0.900 271 L HN 0.361 nan 8.230 nan 0.000 0.436 272 I N -2.555 117.907 120.570 -0.181 0.000 3.790 272 I HA -0.073 4.097 4.170 0.000 0.000 0.305 272 I C 0.793 176.456 176.117 -0.756 0.000 1.253 272 I CA 0.241 61.267 61.300 -0.455 0.000 1.355 272 I CB 0.343 38.010 38.000 -0.555 0.000 1.137 272 I HN 0.151 nan 8.210 nan 0.000 0.435 273 Y N 0.644 120.780 120.300 -0.274 0.000 2.527 273 Y HA 0.470 5.021 4.550 0.001 0.000 0.247 273 Y C 1.250 177.090 175.900 -0.099 0.000 1.138 273 Y CA 0.249 58.218 58.100 -0.217 0.000 1.228 273 Y CB 0.683 38.933 38.460 -0.350 0.000 1.252 273 Y HN 0.147 nan 8.280 nan 0.000 0.531 274 G N 1.162 109.978 108.800 0.025 0.000 2.481 274 G HA2 0.038 3.998 3.960 0.000 0.000 0.230 274 G HA3 0.038 3.998 3.960 0.000 0.000 0.230 274 G C -0.288 174.653 174.900 0.067 0.000 1.210 274 G CA -0.527 44.595 45.100 0.036 0.000 0.936 274 G HN 0.565 nan 8.290 nan 0.000 0.583 275 A N -0.391 122.461 122.820 0.054 0.000 2.261 275 A HA 0.842 5.162 4.320 0.000 0.000 0.323 275 A C 0.568 178.182 177.584 0.050 0.000 1.107 275 A CA 0.537 52.604 52.037 0.050 0.000 0.883 275 A CB 0.841 19.859 19.000 0.029 0.000 1.251 275 A HN 0.906 nan 8.150 nan 0.000 0.502 276 K N -0.237 120.180 120.400 0.029 0.000 2.386 276 K HA 0.357 4.677 4.320 0.000 0.000 0.249 276 K C -0.882 175.720 176.600 0.003 0.000 1.055 276 K CA -0.253 56.038 56.287 0.007 0.000 0.930 276 K CB 0.147 32.636 32.500 -0.018 0.000 1.230 276 K HN 0.687 nan 8.250 nan 0.000 0.507 277 D N 0.029 120.424 120.400 -0.008 0.000 2.388 277 D HA 0.073 4.713 4.640 0.000 0.000 0.254 277 D C 0.501 176.795 176.300 -0.010 0.000 1.111 277 D CA -0.255 53.741 54.000 -0.007 0.000 0.993 277 D CB 0.747 41.541 40.800 -0.010 0.000 1.118 277 D HN 0.342 nan 8.370 nan 0.000 0.502 278 D N -0.365 120.031 120.400 -0.007 0.000 2.117 278 D HA -0.105 4.535 4.640 0.000 0.000 0.197 278 D C 0.292 176.585 176.300 -0.012 0.000 0.987 278 D CA 0.882 54.877 54.000 -0.008 0.000 0.829 278 D CB -0.310 40.487 40.800 -0.005 0.000 0.961 278 D HN 0.393 nan 8.370 nan 0.000 0.460 279 S N 0.666 116.358 115.700 -0.013 0.000 2.737 279 S HA 0.095 4.565 4.470 0.000 0.000 0.315 279 S C 1.223 175.809 174.600 -0.023 0.000 1.236 279 S CA -0.090 58.101 58.200 -0.016 0.000 1.093 279 S CB 0.738 63.929 63.200 -0.015 0.000 0.832 279 S HN 0.222 nan 8.310 nan 0.000 0.507 280 G N 2.416 111.201 108.800 -0.026 0.000 3.229 280 G HA2 -0.018 3.942 3.960 0.000 0.000 0.214 280 G HA3 -0.018 3.942 3.960 0.000 0.000 0.214 280 G C 0.438 175.311 174.900 -0.046 0.000 1.256 280 G CA -0.383 44.696 45.100 -0.035 0.000 1.042 280 G HN 0.813 nan 8.290 nan 0.000 0.497 281 Q N -0.428 119.349 119.800 -0.040 0.000 2.414 281 Q HA 0.143 4.483 4.340 0.000 0.000 0.288 281 Q C 0.552 176.510 176.000 -0.070 0.000 1.086 281 Q CA 0.207 55.986 55.803 -0.041 0.000 0.943 281 Q CB 0.677 29.401 28.738 -0.024 0.000 1.282 281 Q HN 0.327 nan 8.270 nan 0.000 0.438 282 R N 0.637 121.088 120.500 -0.082 0.000 2.532 282 R HA 0.121 4.461 4.340 0.000 0.000 0.272 282 R C -0.806 175.432 176.300 -0.103 0.000 1.032 282 R CA -0.081 55.896 56.100 -0.204 0.000 1.089 282 R CB 0.525 30.651 30.300 -0.292 0.000 1.098 282 R HN 0.681 nan 8.270 nan 0.000 0.526 283 Y N 1.393 121.653 120.300 -0.068 0.000 3.234 283 Y HA -0.262 4.288 4.550 0.000 0.000 0.207 283 Y C 0.450 176.275 175.900 -0.125 0.000 1.316 283 Y CA 0.006 58.055 58.100 -0.085 0.000 1.309 283 Y CB -1.563 36.860 38.460 -0.062 0.000 1.408 283 Y HN 0.556 nan 8.280 nan 0.000 0.544 284 L N -0.874 120.311 121.223 -0.063 0.000 2.416 284 L HA 0.340 4.680 4.340 0.000 0.000 0.216 284 L C 1.394 178.045 176.870 -0.366 0.000 1.098 284 L CA 0.738 55.493 54.840 -0.141 0.000 0.840 284 L CB 0.192 42.187 42.059 -0.107 0.000 0.981 284 L HN 0.408 nan 8.230 nan 0.000 0.462 285 A N -1.625 120.950 122.820 -0.409 0.000 2.454 285 A HA 0.488 4.808 4.320 0.000 0.000 0.302 285 A C -1.178 176.199 177.584 -0.345 0.000 1.079 285 A CA -0.617 50.920 52.037 -0.834 0.000 0.731 285 A CB 0.635 19.353 19.000 -0.470 0.000 1.299 285 A HN 0.022 nan 8.150 nan 0.000 0.413 286 W N 1.415 122.577 121.300 -0.231 0.000 2.456 286 W HA 0.307 4.966 4.660 -0.000 0.000 0.343 286 W C 0.841 177.301 176.519 -0.098 0.000 1.211 286 W CA 0.970 58.291 57.345 -0.040 0.000 1.353 286 W CB -0.216 29.372 29.460 0.213 0.000 1.189 286 W HN 0.994 nan 8.180 nan 0.000 0.587 287 S N -0.775 114.854 115.700 -0.117 0.000 2.752 287 S HA 0.614 5.084 4.470 0.000 0.000 0.284 287 S C 0.843 175.052 174.600 -0.652 0.000 1.189 287 S CA -0.426 57.656 58.200 -0.198 0.000 0.835 287 S CB 1.155 64.380 63.200 0.041 0.000 1.192 287 S HN 0.602 nan 8.310 nan 0.000 0.506 288 G N 0.591 109.292 108.800 -0.165 0.000 2.703 288 G HA2 -0.305 3.655 3.960 0.000 0.000 0.222 288 G HA3 -0.305 3.655 3.960 0.000 0.000 0.222 288 G C 0.936 175.758 174.900 -0.129 0.000 1.183 288 G CA 1.872 46.958 45.100 -0.023 0.000 0.775 288 G HN 0.863 nan 8.290 nan 0.000 0.615 289 H N -0.094 118.872 119.070 -0.174 0.000 2.547 289 H HA 0.304 4.860 4.556 0.000 0.000 0.266 289 H C 2.724 177.917 175.328 -0.225 0.000 0.988 289 H CA 0.584 56.549 56.048 -0.138 0.000 1.147 289 H CB 0.244 29.980 29.762 -0.043 0.000 1.365 289 H HN 0.287 nan 8.280 nan 0.000 0.589 290 S N 0.044 115.581 115.700 -0.271 0.000 2.402 290 S HA -0.245 4.225 4.470 0.000 0.000 0.233 290 S C 2.353 176.901 174.600 -0.086 0.000 1.030 290 S CA 0.985 59.057 58.200 -0.212 0.000 1.003 290 S CB -0.176 62.844 63.200 -0.300 0.000 0.813 290 S HN 0.643 nan 8.310 nan 0.000 0.477 291 A N 2.240 124.997 122.820 -0.105 0.000 1.854 291 A HA -0.076 4.244 4.320 0.000 0.000 0.214 291 A C 2.147 179.756 177.584 0.042 0.000 1.192 291 A CA 0.918 53.029 52.037 0.123 0.000 0.611 291 A CB -0.437 18.629 19.000 0.109 0.000 0.832 291 A HN 0.413 nan 8.150 nan 0.000 0.442 292 R N -0.210 120.261 120.500 -0.047 0.000 2.094 292 R HA -0.143 4.197 4.340 0.000 0.000 0.239 292 R C 2.069 178.479 176.300 0.183 0.000 1.137 292 R CA 1.651 57.790 56.100 0.065 0.000 0.943 292 R CB -1.325 29.013 30.300 0.064 0.000 0.850 292 R HN 0.381 nan 8.270 nan 0.000 0.433 293 V N 0.941 120.795 119.914 -0.100 0.000 2.231 293 V HA -0.247 3.873 4.120 0.000 0.000 0.248 293 V C 2.594 178.635 176.094 -0.089 0.000 1.054 293 V CA 2.307 64.366 62.300 -0.401 0.000 1.015 293 V CB -1.276 30.200 31.823 -0.579 0.000 0.638 293 V HN 0.587 nan 8.190 nan 0.000 0.444 294 G N -0.942 107.855 108.800 -0.005 0.000 2.418 294 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 294 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 294 G C 1.776 176.743 174.900 0.112 0.000 1.158 294 G CA 1.122 46.267 45.100 0.075 0.000 0.771 294 G HN 0.648 nan 8.290 nan 0.000 0.545 295 A N 1.454 124.314 122.820 0.066 0.000 1.873 295 A HA 0.125 4.445 4.320 0.000 0.000 0.218 295 A C 2.873 180.473 177.584 0.027 0.000 1.193 295 A CA 2.707 54.674 52.037 -0.118 0.000 0.629 295 A CB -1.079 17.775 19.000 -0.242 0.000 0.826 295 A HN 0.914 nan 8.150 nan 0.000 0.447 296 A N -0.310 122.603 122.820 0.155 0.000 1.892 296 A HA -0.241 4.080 4.320 0.000 0.000 0.218 296 A C 2.242 179.856 177.584 0.050 0.000 1.188 296 A CA 1.893 54.008 52.037 0.130 0.000 0.631 296 A CB -0.550 18.501 19.000 0.085 0.000 0.822 296 A HN 0.584 nan 8.150 nan 0.000 0.447 297 R N -0.417 120.114 120.500 0.051 0.000 2.096 297 R HA -0.115 4.225 4.340 0.000 0.000 0.235 297 R C 1.692 178.016 176.300 0.041 0.000 1.127 297 R CA 1.483 57.604 56.100 0.036 0.000 0.968 297 R CB -0.371 29.948 30.300 0.033 0.000 0.861 297 R HN 0.560 nan 8.270 nan 0.000 0.440 298 D N 0.482 120.918 120.400 0.061 0.000 2.097 298 D HA -0.130 4.510 4.640 0.000 0.000 0.197 298 D C 1.964 178.292 176.300 0.046 0.000 0.984 298 D CA 1.253 55.294 54.000 0.069 0.000 0.826 298 D CB -0.127 40.751 40.800 0.130 0.000 0.973 298 D HN 0.199 nan 8.370 nan 0.000 0.460 299 M N 0.892 120.512 119.600 0.033 0.000 2.144 299 M HA -0.188 4.292 4.480 0.000 0.000 0.260 299 M C 2.336 178.647 176.300 0.018 0.000 1.067 299 M CA 1.412 56.726 55.300 0.023 0.000 1.095 299 M CB -0.213 32.401 32.600 0.024 0.000 1.365 299 M HN -0.024 nan 8.290 nan 0.000 0.406 300 A N 0.538 123.366 122.820 0.014 0.000 1.902 300 A HA -0.156 4.164 4.320 0.000 0.000 0.217 300 A C 2.113 179.701 177.584 0.007 0.000 1.181 300 A CA 1.499 53.538 52.037 0.003 0.000 0.623 300 A CB -0.601 18.395 19.000 -0.007 0.000 0.818 300 A HN 0.464 nan 8.150 nan 0.000 0.443 301 R N -0.466 120.044 120.500 0.015 0.000 2.189 301 R HA -0.010 4.330 4.340 0.000 0.000 0.223 301 R C 2.242 178.552 176.300 0.017 0.000 1.092 301 R CA 0.928 57.038 56.100 0.016 0.000 0.989 301 R CB -0.368 29.945 30.300 0.022 0.000 0.876 301 R HN 0.520 nan 8.270 nan 0.000 0.457 302 A N 0.314 123.146 122.820 0.020 0.000 1.970 302 A HA 0.124 4.444 4.320 0.000 0.000 0.216 302 A C 1.540 179.131 177.584 0.013 0.000 1.170 302 A CA 1.249 53.298 52.037 0.019 0.000 0.645 302 A CB -0.077 18.937 19.000 0.024 0.000 0.816 302 A HN 0.436 nan 8.150 nan 0.000 0.447 303 G N -1.699 107.106 108.800 0.009 0.000 2.151 303 G HA2 -0.091 3.869 3.960 0.000 0.000 0.156 303 G HA3 -0.091 3.869 3.960 0.000 0.000 0.156 303 G C -0.060 174.843 174.900 0.005 0.000 1.017 303 G CA -0.143 44.960 45.100 0.005 0.000 0.686 303 G HN 0.781 nan 8.290 nan 0.000 0.503 304 V N 2.278 122.196 119.914 0.007 0.000 2.508 304 V HA 0.483 4.603 4.120 0.000 0.000 0.281 304 V C 1.525 177.620 176.094 0.003 0.000 1.041 304 V CA 0.174 62.479 62.300 0.008 0.000 1.016 304 V CB 1.023 32.854 31.823 0.014 0.000 0.984 304 V HN 1.111 nan 8.190 nan 0.000 0.478 305 S N 5.067 120.768 115.700 0.003 0.000 2.560 305 S HA 0.065 4.535 4.470 0.000 0.000 0.276 305 S C 1.069 175.667 174.600 -0.003 0.000 1.350 305 S CA -0.399 57.800 58.200 -0.002 0.000 1.024 305 S CB 0.373 63.573 63.200 -0.000 0.000 0.864 305 S HN 0.418 nan 8.310 nan 0.000 0.536 306 I N 2.834 123.396 120.570 -0.014 0.000 2.163 306 I HA -0.035 4.135 4.170 0.000 0.000 0.243 306 I C -0.324 175.794 176.117 0.001 0.000 1.085 306 I CA 0.622 61.908 61.300 -0.023 0.000 1.347 306 I CB -2.003 35.972 38.000 -0.041 0.000 1.044 306 I HN 0.651 nan 8.210 nan 0.000 0.408 307 P HA -0.196 nan 4.420 nan 0.000 0.217 307 P C 1.586 178.906 177.300 0.034 0.000 1.150 307 P CA 1.518 64.630 63.100 0.020 0.000 0.832 307 P CB 0.022 31.728 31.700 0.011 0.000 0.787 308 E N -0.567 119.648 120.200 0.026 0.000 2.150 308 E HA -0.076 4.275 4.350 0.000 0.000 0.193 308 E C 2.136 178.768 176.600 0.053 0.000 0.985 308 E CA 0.524 56.942 56.400 0.030 0.000 0.814 308 E CB -0.334 29.377 29.700 0.018 0.000 0.752 308 E HN 0.216 nan 8.360 nan 0.000 0.466 309 I N 0.179 120.786 120.570 0.063 0.000 2.406 309 I HA -0.239 3.931 4.170 0.000 0.000 0.249 309 I C 2.311 178.571 176.117 0.239 0.000 1.122 309 I CA 0.706 62.074 61.300 0.113 0.000 1.431 309 I CB -0.066 37.965 38.000 0.051 0.000 1.087 309 I HN 0.195 nan 8.210 nan 0.000 0.424 310 M N 0.285 119.998 119.600 0.189 0.000 2.086 310 M HA -0.246 4.235 4.480 0.000 0.000 0.261 310 M C 2.370 178.814 176.300 0.240 0.000 1.067 310 M CA 1.981 57.460 55.300 0.299 0.000 1.116 310 M CB -0.451 32.244 32.600 0.160 0.000 1.348 310 M HN 0.263 nan 8.290 nan 0.000 0.407 311 Q N 0.761 120.631 119.800 0.116 0.000 2.123 311 Q HA -0.006 4.334 4.340 0.000 0.000 0.199 311 Q C 1.834 177.839 176.000 0.009 0.000 0.966 311 Q CA 1.886 57.717 55.803 0.046 0.000 0.845 311 Q CB -0.844 27.909 28.738 0.024 0.000 0.907 311 Q HN 0.386 nan 8.270 nan 0.000 0.439 312 A N 0.799 123.639 122.820 0.034 0.000 1.948 312 A HA -0.027 4.293 4.320 0.000 0.000 0.220 312 A C 2.165 179.686 177.584 -0.106 0.000 1.177 312 A CA 1.554 53.582 52.037 -0.016 0.000 0.636 312 A CB -1.077 17.936 19.000 0.021 0.000 0.815 312 A HN 0.594 nan 8.150 nan 0.000 0.449 313 G N -2.862 105.850 108.800 -0.147 0.000 3.453 313 G HA2 0.417 4.377 3.960 0.000 0.000 0.263 313 G HA3 0.417 4.377 3.960 0.000 0.000 0.263 313 G C 1.003 175.526 174.900 -0.628 0.000 1.060 313 G CA 0.481 45.245 45.100 -0.560 0.000 0.793 313 G HN 1.583 nan 8.290 nan 0.000 0.532 314 G N -0.715 107.913 108.800 -0.287 0.000 2.153 314 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 314 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 314 G C 0.419 175.228 174.900 -0.151 0.000 0.994 314 G CA -0.050 44.923 45.100 -0.211 0.000 0.698 314 G HN 0.264 nan 8.290 nan 0.000 0.521 315 W N -0.040 121.247 121.300 -0.022 0.000 2.184 315 W HA 0.529 5.189 4.660 0.000 0.000 0.338 315 W C 1.374 177.877 176.519 -0.026 0.000 1.257 315 W CA 0.831 58.162 57.345 -0.022 0.000 1.243 315 W CB 1.001 30.442 29.460 -0.031 0.000 1.122 315 W HN 0.484 nan 8.180 nan 0.000 0.585 316 T N -1.791 112.896 114.554 0.222 0.000 3.253 316 T HA 0.130 4.480 4.350 0.000 0.000 0.299 316 T C -0.244 174.498 174.700 0.071 0.000 0.927 316 T CA -0.302 61.863 62.100 0.108 0.000 0.926 316 T CB -0.327 68.581 68.868 0.066 0.000 1.183 316 T HN 0.322 nan 8.240 nan 0.000 0.557 317 N N 2.431 121.177 118.700 0.077 0.000 2.626 317 N HA 0.271 5.011 4.740 0.000 0.000 0.249 317 N C 1.478 176.941 175.510 -0.078 0.000 1.021 317 N CA -0.053 52.998 53.050 0.002 0.000 0.886 317 N CB 2.275 40.766 38.487 0.006 0.000 1.149 317 N HN 0.188 nan 8.380 nan 0.000 0.517 318 V N 0.220 120.086 119.914 -0.081 0.000 2.688 318 V HA -0.263 3.857 4.120 0.000 0.000 0.256 318 V C 2.082 178.063 176.094 -0.187 0.000 1.084 318 V CA 1.460 63.679 62.300 -0.134 0.000 1.103 318 V CB -0.609 31.160 31.823 -0.091 0.000 0.688 318 V HN 0.584 nan 8.190 nan 0.000 0.480 319 N N 1.382 119.986 118.700 -0.160 0.000 2.188 319 N HA -0.168 4.572 4.740 0.000 0.000 0.184 319 N C 1.808 177.155 175.510 -0.273 0.000 1.018 319 N CA 1.951 54.897 53.050 -0.174 0.000 0.858 319 N CB -0.450 37.964 38.487 -0.122 0.000 0.989 319 N HN 0.445 nan 8.380 nan 0.000 0.426 320 I N 1.536 121.905 120.570 -0.335 0.000 2.127 320 I HA -0.167 4.003 4.170 0.000 0.000 0.241 320 I C 2.498 178.067 176.117 -0.913 0.000 1.075 320 I CA 0.690 61.657 61.300 -0.556 0.000 1.334 320 I CB -1.233 36.490 38.000 -0.462 0.000 1.040 320 I HN -0.035 nan 8.210 nan 0.000 0.405 321 V N 0.567 119.940 119.914 -0.902 0.000 2.469 321 V HA -0.269 3.852 4.120 0.000 0.000 0.251 321 V C 2.598 178.395 176.094 -0.496 0.000 1.064 321 V CA 1.277 63.032 62.300 -0.908 0.000 1.066 321 V CB -0.530 30.812 31.823 -0.801 0.000 0.667 321 V HN 0.337 nan 8.190 nan 0.000 0.461 322 M N -0.420 118.960 119.600 -0.367 0.000 2.296 322 M HA -0.098 4.382 4.480 0.000 0.000 0.265 322 M C 1.867 178.057 176.300 -0.183 0.000 1.064 322 M CA 1.246 56.414 55.300 -0.220 0.000 1.109 322 M CB -1.650 30.849 32.600 -0.167 0.000 1.396 322 M HN 0.496 nan 8.290 nan 0.000 0.430 323 N N -0.697 117.851 118.700 -0.252 0.000 2.171 323 N HA -0.158 4.582 4.740 0.000 0.000 0.184 323 N C 1.415 176.933 175.510 0.013 0.000 1.021 323 N CA 0.795 53.759 53.050 -0.143 0.000 0.854 323 N CB -0.026 38.348 38.487 -0.189 0.000 0.994 323 N HN 0.227 nan 8.380 nan 0.000 0.426 324 Y N 1.214 121.418 120.300 -0.159 0.000 2.352 324 Y HA -0.015 4.536 4.550 0.000 0.000 0.292 324 Y C 1.942 177.778 175.900 -0.107 0.000 1.136 324 Y CA 0.341 58.360 58.100 -0.135 0.000 1.227 324 Y CB -0.460 37.891 38.460 -0.181 0.000 0.991 324 Y HN 0.198 nan 8.280 nan 0.000 0.545 325 I N -1.301 119.290 120.570 0.035 0.000 3.974 325 I HA 0.217 4.387 4.170 0.000 0.000 0.334 325 I C 1.932 178.040 176.117 -0.014 0.000 1.437 325 I CA -0.151 61.150 61.300 0.001 0.000 1.113 325 I CB -0.032 37.951 38.000 -0.028 0.000 1.063 325 I HN -0.086 nan 8.210 nan 0.000 0.400 326 R N 2.617 123.106 120.500 -0.018 0.000 2.103 326 R HA -0.206 4.134 4.340 0.000 0.000 0.242 326 R C 1.194 177.485 176.300 -0.014 0.000 1.142 326 R CA 2.466 58.552 56.100 -0.024 0.000 0.960 326 R CB -1.323 28.962 30.300 -0.027 0.000 0.858 326 R HN 0.601 nan 8.270 nan 0.000 0.439 327 N N 0.851 119.548 118.700 -0.006 0.000 2.515 327 N HA 0.051 4.791 4.740 0.000 0.000 0.191 327 N C 0.139 175.648 175.510 -0.002 0.000 1.182 327 N CA 0.201 53.249 53.050 -0.004 0.000 0.879 327 N CB 0.033 38.520 38.487 -0.000 0.000 0.984 327 N HN 0.197 nan 8.380 nan 0.000 0.453 328 L N 0.302 121.524 121.223 -0.003 0.000 2.417 328 L HA 0.110 4.450 4.340 0.000 0.000 0.268 328 L C 0.939 177.807 176.870 -0.004 0.000 1.158 328 L CA -0.295 54.544 54.840 -0.001 0.000 0.819 328 L CB 0.642 42.700 42.059 -0.002 0.000 1.112 328 L HN 0.139 nan 8.230 nan 0.000 0.458 329 D N 0.334 120.733 120.400 -0.001 0.000 2.178 329 D HA -0.128 4.513 4.640 0.000 0.000 0.202 329 D C 1.837 178.134 176.300 -0.005 0.000 0.974 329 D CA 1.649 55.647 54.000 -0.002 0.000 0.841 329 D CB 0.235 41.035 40.800 0.000 0.000 0.953 329 D HN 0.684 nan 8.370 nan 0.000 0.478 330 S N 0.336 116.033 115.700 -0.005 0.000 2.653 330 S HA -0.056 4.414 4.470 0.000 0.000 0.233 330 S C 1.062 175.655 174.600 -0.012 0.000 0.970 330 S CA 0.527 58.723 58.200 -0.007 0.000 0.947 330 S CB 0.112 63.308 63.200 -0.006 0.000 0.771 330 S HN 0.127 nan 8.310 nan 0.000 0.538 331 E N 1.044 121.235 120.200 -0.014 0.000 2.758 331 E HA 0.083 4.433 4.350 0.000 0.000 0.215 331 E C 1.183 177.773 176.600 -0.017 0.000 0.985 331 E CA 0.609 56.998 56.400 -0.019 0.000 1.102 331 E CB 0.347 30.033 29.700 -0.024 0.000 1.042 331 E HN 0.770 nan 8.360 nan 0.000 0.480 332 T N -1.433 113.113 114.554 -0.013 0.000 3.007 332 T HA 0.158 4.509 4.350 0.000 0.000 0.270 332 T C 1.141 175.833 174.700 -0.013 0.000 1.107 332 T CA 0.720 62.813 62.100 -0.012 0.000 1.118 332 T CB 0.084 68.947 68.868 -0.009 0.000 0.889 332 T HN 0.277 nan 8.240 nan 0.000 0.506 333 G N 0.008 108.800 108.800 -0.014 0.000 2.663 333 G HA2 0.266 4.226 3.960 0.000 0.000 0.686 333 G HA3 0.266 4.226 3.960 0.000 0.000 0.686 333 G C 0.631 175.524 174.900 -0.011 0.000 1.288 333 G CA -0.378 44.714 45.100 -0.014 0.000 0.836 333 G HN 0.818 nan 8.290 nan 0.000 0.584 334 A N -0.074 122.739 122.820 -0.011 0.000 1.933 334 A HA 0.078 4.398 4.320 0.000 0.000 0.218 334 A C 2.582 180.161 177.584 -0.008 0.000 1.175 334 A CA 2.754 54.785 52.037 -0.010 0.000 0.628 334 A CB -0.340 18.654 19.000 -0.010 0.000 0.814 334 A HN 0.809 nan 8.150 nan 0.000 0.444 335 M N -0.609 118.986 119.600 -0.009 0.000 2.132 335 M HA -0.069 4.411 4.480 0.000 0.000 0.263 335 M C 2.233 178.529 176.300 -0.007 0.000 1.065 335 M CA 1.092 56.387 55.300 -0.008 0.000 1.122 335 M CB -1.356 31.240 32.600 -0.008 0.000 1.365 335 M HN 0.235 nan 8.290 nan 0.000 0.411 336 V N 0.103 120.013 119.914 -0.007 0.000 2.255 336 V HA -0.312 3.808 4.120 0.000 0.000 0.247 336 V C 2.592 178.683 176.094 -0.005 0.000 1.051 336 V CA 2.112 64.409 62.300 -0.006 0.000 1.018 336 V CB -0.746 31.073 31.823 -0.006 0.000 0.641 336 V HN 0.449 nan 8.190 nan 0.000 0.445 337 R N -0.725 119.772 120.500 -0.006 0.000 2.096 337 R HA -0.225 4.115 4.340 0.000 0.000 0.240 337 R C 2.259 178.557 176.300 -0.005 0.000 1.139 337 R CA 2.011 58.108 56.100 -0.005 0.000 0.952 337 R CB -0.434 29.862 30.300 -0.006 0.000 0.854 337 R HN 0.379 nan 8.270 nan 0.000 0.436 338 L N 0.666 121.886 121.223 -0.005 0.000 2.079 338 L HA -0.148 4.192 4.340 0.000 0.000 0.210 338 L C 2.140 179.008 176.870 -0.004 0.000 1.081 338 L CA 1.529 56.366 54.840 -0.005 0.000 0.752 338 L CB -0.259 41.797 42.059 -0.005 0.000 0.896 338 L HN 0.267 nan 8.230 nan 0.000 0.433 339 L N -1.435 119.785 121.223 -0.004 0.000 2.240 339 L HA -0.129 4.211 4.340 0.000 0.000 0.211 339 L C 2.154 179.022 176.870 -0.003 0.000 1.106 339 L CA 0.875 55.713 54.840 -0.004 0.000 0.793 339 L CB -0.241 41.816 42.059 -0.004 0.000 0.927 339 L HN 0.355 nan 8.230 nan 0.000 0.446 340 E N -1.152 119.046 120.200 -0.003 0.000 2.307 340 E HA 0.020 4.370 4.350 0.000 0.000 0.195 340 E C -0.334 176.265 176.600 -0.002 0.000 0.975 340 E CA 0.010 56.409 56.400 -0.002 0.000 0.878 340 E CB 0.415 30.114 29.700 -0.002 0.000 0.845 340 E HN 0.342 nan 8.360 nan 0.000 0.488 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683