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 1n2j_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGAGGDLDA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.023 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 I N 3.385 123.940 120.570 -0.026 0.000 2.428 3 I HA 0.321 4.491 4.170 0.000 0.000 0.289 3 I C -1.477 174.625 176.117 -0.025 0.000 1.019 3 I CA -1.564 59.710 61.300 -0.043 0.000 1.351 3 I CB 1.203 39.172 38.000 -0.051 0.000 1.412 3 I HN 0.539 nan 8.210 nan 0.000 0.513 4 P HA 0.093 nan 4.420 nan 0.000 0.271 4 P C -0.611 176.722 177.300 0.055 0.000 1.233 4 P CA -0.455 62.656 63.100 0.018 0.000 0.789 4 P CB 0.449 32.157 31.700 0.012 0.000 0.951 5 A N 1.524 124.392 122.820 0.081 0.000 2.477 5 A HA 0.357 4.677 4.320 0.000 0.000 0.246 5 A C -0.610 177.005 177.584 0.053 0.000 1.078 5 A CA 0.052 52.090 52.037 0.001 0.000 0.770 5 A CB -0.648 18.304 19.000 -0.079 0.000 1.011 5 A HN 0.515 nan 8.150 nan 0.000 0.494 6 F N 3.509 123.329 119.950 -0.216 0.000 2.536 6 F HA 0.422 4.949 4.527 0.000 0.000 0.322 6 F C -0.637 174.993 175.800 -0.283 0.000 1.144 6 F CA -0.635 57.279 58.000 -0.142 0.000 0.924 6 F CB 1.405 40.398 39.000 -0.011 0.000 1.181 6 F HN 0.623 nan 8.300 nan 0.000 0.438 7 H N 6.546 125.178 119.070 -0.730 0.000 2.685 7 H HA 0.310 4.866 4.556 0.000 0.000 0.286 7 H C -2.484 172.333 175.328 -0.851 0.000 1.102 7 H CA -1.988 53.714 56.048 -0.577 0.000 1.254 7 H CB 0.859 30.437 29.762 -0.307 0.000 1.397 7 H HN 0.358 nan 8.280 nan 0.000 0.473 8 P HA -0.017 nan 4.420 nan 0.000 0.268 8 P C 1.129 178.343 177.300 -0.142 0.000 1.208 8 P CA 1.017 63.943 63.100 -0.290 0.000 0.777 8 P CB 0.628 32.337 31.700 0.014 0.000 0.875 9 G N 0.367 109.137 108.800 -0.050 0.000 2.189 9 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 9 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 9 G C 0.012 174.885 174.900 -0.045 0.000 0.975 9 G CA 0.124 45.209 45.100 -0.025 0.000 0.644 9 G HN 0.575 nan 8.290 nan 0.000 0.537 10 E N -1.261 118.887 120.200 -0.087 0.000 2.359 10 E HA 0.633 4.984 4.350 0.000 0.000 0.266 10 E C -0.809 175.759 176.600 -0.054 0.000 0.920 10 E CA -1.237 55.119 56.400 -0.074 0.000 0.788 10 E CB 1.874 31.519 29.700 -0.092 0.000 1.279 10 E HN 0.141 nan 8.360 nan 0.000 0.438 11 L N 2.557 123.758 121.223 -0.036 0.000 2.283 11 L HA 0.239 4.579 4.340 0.000 0.000 0.287 11 L C -0.939 175.900 176.870 -0.051 0.000 1.073 11 L CA 0.012 54.842 54.840 -0.017 0.000 0.822 11 L CB 0.013 42.064 42.059 -0.014 0.000 1.186 11 L HN 0.350 nan 8.230 nan 0.000 0.436 12 N N 4.882 123.551 118.700 -0.052 0.000 2.437 12 N HA 0.297 5.037 4.740 0.000 0.000 0.259 12 N C -1.125 174.160 175.510 -0.375 0.000 0.983 12 N CA -0.422 52.505 53.050 -0.205 0.000 0.937 12 N CB 2.060 40.490 38.487 -0.095 0.000 1.122 12 N HN 0.332 nan 8.380 nan 0.000 0.499 13 V N 3.608 123.272 119.914 -0.417 0.000 2.427 13 V HA 0.394 4.514 4.120 0.000 0.000 0.286 13 V C -0.811 175.024 176.094 -0.432 0.000 1.034 13 V CA -0.509 61.614 62.300 -0.294 0.000 0.893 13 V CB 0.163 31.918 31.823 -0.112 0.000 0.982 13 V HN 0.495 nan 8.190 nan 0.000 0.452 14 Y N 1.819 122.211 120.300 0.154 0.000 2.391 14 Y HA 0.405 4.955 4.550 0.000 0.000 0.341 14 Y C 1.039 177.082 175.900 0.239 0.000 0.965 14 Y CA -0.573 57.630 58.100 0.171 0.000 1.067 14 Y CB 2.477 41.031 38.460 0.158 0.000 1.199 14 Y HN 0.503 nan 8.280 nan 0.000 0.450 15 S N 1.113 116.997 115.700 0.307 0.000 2.497 15 S HA 0.256 4.726 4.470 0.000 0.000 0.221 15 S C 0.666 175.413 174.600 0.245 0.000 1.037 15 S CA 0.035 58.348 58.200 0.188 0.000 0.920 15 S CB 0.297 63.548 63.200 0.085 0.000 0.800 15 S HN 0.672 nan 8.310 nan 0.000 0.505 16 A N 2.513 125.490 122.820 0.261 0.000 2.362 16 A HA 0.510 4.830 4.320 0.000 0.000 0.276 16 A C -1.724 175.995 177.584 0.224 0.000 1.153 16 A CA -1.360 50.792 52.037 0.191 0.000 0.813 16 A CB 0.262 19.325 19.000 0.105 0.000 1.081 16 A HN 0.065 nan 8.150 nan 0.000 0.507 17 P HA -0.158 nan 4.420 nan 0.000 0.216 17 P C 1.807 179.029 177.300 -0.131 0.000 1.153 17 P CA 2.067 65.195 63.100 0.046 0.000 0.858 17 P CB 0.187 31.930 31.700 0.071 0.000 0.789 18 G N -0.340 108.419 108.800 -0.069 0.000 2.442 18 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 18 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 18 G C 1.243 176.056 174.900 -0.146 0.000 1.141 18 G CA 1.075 46.116 45.100 -0.099 0.000 0.763 18 G HN 0.187 nan 8.290 nan 0.000 0.554 19 D N -0.170 120.153 120.400 -0.129 0.000 2.084 19 D HA -0.095 4.545 4.640 0.000 0.000 0.194 19 D C 2.588 178.619 176.300 -0.448 0.000 0.990 19 D CA 0.882 54.752 54.000 -0.218 0.000 0.826 19 D CB -0.699 40.048 40.800 -0.089 0.000 0.971 19 D HN 0.128 nan 8.370 nan 0.000 0.453 20 V N 0.630 120.270 119.914 -0.456 0.000 2.515 20 V HA -0.167 3.953 4.120 0.000 0.000 0.250 20 V C 2.139 177.961 176.094 -0.454 0.000 1.058 20 V CA 1.888 63.846 62.300 -0.569 0.000 1.064 20 V CB -0.420 31.003 31.823 -0.665 0.000 0.675 20 V HN 0.183 nan 8.190 nan 0.000 0.461 21 A N -0.291 122.302 122.820 -0.379 0.000 1.877 21 A HA -0.234 4.087 4.320 0.000 0.000 0.216 21 A C 1.969 179.412 177.584 -0.236 0.000 1.186 21 A CA 2.061 53.932 52.037 -0.276 0.000 0.620 21 A CB -0.738 18.134 19.000 -0.214 0.000 0.822 21 A HN 0.594 nan 8.150 nan 0.000 0.443 22 D N -0.276 119.985 120.400 -0.232 0.000 2.097 22 D HA -0.100 4.540 4.640 0.000 0.000 0.195 22 D C 2.097 178.262 176.300 -0.225 0.000 0.989 22 D CA 1.512 55.395 54.000 -0.195 0.000 0.827 22 D CB -0.535 40.165 40.800 -0.167 0.000 0.966 22 D HN 0.211 nan 8.370 nan 0.000 0.456 23 V N 0.667 120.392 119.914 -0.316 0.000 2.343 23 V HA -0.208 3.912 4.120 0.000 0.000 0.247 23 V C 2.593 178.497 176.094 -0.316 0.000 1.051 23 V CA 1.791 63.891 62.300 -0.334 0.000 1.036 23 V CB -0.556 30.983 31.823 -0.472 0.000 0.654 23 V HN 0.190 nan 8.190 nan 0.000 0.451 24 S N -0.204 115.319 115.700 -0.295 0.000 2.356 24 S HA -0.272 4.198 4.470 0.000 0.000 0.223 24 S C 2.227 176.712 174.600 -0.191 0.000 1.032 24 S CA 2.096 60.153 58.200 -0.238 0.000 1.005 24 S CB -0.300 62.774 63.200 -0.210 0.000 0.867 24 S HN 0.576 nan 8.310 nan 0.000 0.449 25 R N 0.630 121.028 120.500 -0.172 0.000 2.080 25 R HA -0.061 4.279 4.340 0.000 0.000 0.236 25 R C 2.411 178.636 176.300 -0.125 0.000 1.137 25 R CA 1.632 57.654 56.100 -0.131 0.000 0.943 25 R CB -0.866 29.364 30.300 -0.117 0.000 0.846 25 R HN 0.439 nan 8.270 nan 0.000 0.431 26 A N 1.096 123.832 122.820 -0.141 0.000 1.883 26 A HA -0.159 4.162 4.320 0.000 0.000 0.217 26 A C 2.265 179.768 177.584 -0.135 0.000 1.186 26 A CA 1.535 53.499 52.037 -0.123 0.000 0.624 26 A CB -0.665 18.262 19.000 -0.121 0.000 0.822 26 A HN 0.396 nan 8.150 nan 0.000 0.444 27 L N -1.395 119.708 121.223 -0.200 0.000 2.046 27 L HA -0.167 4.173 4.340 0.000 0.000 0.208 27 L C 2.833 179.623 176.870 -0.134 0.000 1.077 27 L CA 1.607 56.319 54.840 -0.213 0.000 0.747 27 L CB -0.476 41.375 42.059 -0.348 0.000 0.896 27 L HN 0.429 nan 8.230 nan 0.000 0.432 28 R N 0.433 120.862 120.500 -0.120 0.000 2.120 28 R HA -0.144 4.196 4.340 0.000 0.000 0.234 28 R C 2.118 178.381 176.300 -0.062 0.000 1.123 28 R CA 1.134 57.186 56.100 -0.081 0.000 0.975 28 R CB -0.099 30.156 30.300 -0.074 0.000 0.866 28 R HN 0.372 nan 8.270 nan 0.000 0.446 29 L N -0.028 121.156 121.223 -0.066 0.000 2.492 29 L HA -0.020 4.320 4.340 0.000 0.000 0.223 29 L C 1.860 178.707 176.870 -0.039 0.000 1.132 29 L CA 1.047 55.858 54.840 -0.048 0.000 0.850 29 L CB -0.019 42.011 42.059 -0.048 0.000 0.966 29 L HN 0.296 nan 8.230 nan 0.000 0.454 30 T N -4.326 110.201 114.554 -0.046 0.000 3.086 30 T HA 0.266 4.616 4.350 0.000 0.000 0.250 30 T C 1.282 175.970 174.700 -0.020 0.000 1.074 30 T CA 0.453 62.536 62.100 -0.030 0.000 0.988 30 T CB 0.671 69.521 68.868 -0.030 0.000 0.988 30 T HN 0.378 nan 8.240 nan 0.000 0.530 31 G N 1.333 110.118 108.800 -0.024 0.000 2.138 31 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 31 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 31 G C -0.063 174.829 174.900 -0.014 0.000 0.998 31 G CA -0.673 44.419 45.100 -0.014 0.000 0.668 31 G HN 0.563 nan 8.290 nan 0.000 0.516 32 R N -0.251 120.231 120.500 -0.030 0.000 2.787 32 R HA 0.648 4.988 4.340 0.000 0.000 0.271 32 R C -0.056 176.227 176.300 -0.028 0.000 0.993 32 R CA -0.816 55.267 56.100 -0.028 0.000 0.993 32 R CB 1.235 31.503 30.300 -0.053 0.000 1.155 32 R HN 0.211 nan 8.270 nan 0.000 0.486 33 R N 0.968 121.461 120.500 -0.011 0.000 2.310 33 R HA 0.309 4.649 4.340 0.000 0.000 0.324 33 R C -0.541 175.761 176.300 0.002 0.000 0.955 33 R CA -0.639 55.461 56.100 0.000 0.000 0.830 33 R CB 1.706 32.019 30.300 0.022 0.000 1.154 33 R HN 0.242 nan 8.270 nan 0.000 0.458 34 V N 5.409 125.318 119.914 -0.009 0.000 2.455 34 V HA 0.177 4.297 4.120 0.000 0.000 0.273 34 V C 0.408 176.528 176.094 0.043 0.000 1.045 34 V CA 0.049 62.344 62.300 -0.010 0.000 0.976 34 V CB 0.939 32.736 31.823 -0.044 0.000 0.993 34 V HN 0.612 nan 8.190 nan 0.000 0.475 35 M N 6.118 125.757 119.600 0.064 0.000 2.268 35 M HA 0.509 4.989 4.480 0.000 0.000 0.344 35 M C -0.825 175.542 176.300 0.113 0.000 1.106 35 M CA -0.823 54.571 55.300 0.157 0.000 1.010 35 M CB 1.455 34.115 32.600 0.101 0.000 1.649 35 M HN 0.497 nan 8.290 nan 0.000 0.443 36 L N 4.230 125.554 121.223 0.169 0.000 2.322 36 L HA 0.655 4.995 4.340 0.000 0.000 0.281 36 L C -1.160 175.770 176.870 0.099 0.000 1.014 36 L CA -0.413 54.486 54.840 0.098 0.000 0.815 36 L CB 1.629 43.725 42.059 0.062 0.000 1.247 36 L HN 0.468 nan 8.230 nan 0.000 0.421 37 V N 7.038 126.975 119.914 0.039 0.000 2.305 37 V HA 0.430 4.550 4.120 0.000 0.000 0.275 37 V C -2.275 173.823 176.094 0.007 0.000 1.020 37 V CA -1.321 60.976 62.300 -0.005 0.000 0.811 37 V CB 1.228 33.044 31.823 -0.013 0.000 1.031 37 V HN 0.712 nan 8.190 nan 0.000 0.439 38 P HA 0.432 nan 4.420 nan 0.000 0.280 38 P C -0.191 177.192 177.300 0.138 0.000 1.244 38 P CA 0.156 63.304 63.100 0.080 0.000 0.784 38 P CB 1.080 32.858 31.700 0.131 0.000 0.913 39 T N -0.550 114.095 114.554 0.152 0.000 2.816 39 T HA 0.532 4.882 4.350 0.000 0.000 0.299 39 T C 0.089 174.865 174.700 0.126 0.000 1.230 39 T CA -0.800 61.389 62.100 0.147 0.000 1.007 39 T CB 1.040 69.915 68.868 0.011 0.000 1.289 39 T HN 0.141 nan 8.240 nan 0.000 0.508 40 M N 1.543 121.214 119.600 0.118 0.000 2.673 40 M HA 0.380 4.861 4.480 0.000 0.000 0.334 40 M C 1.118 177.503 176.300 0.142 0.000 1.211 40 M CA 0.034 55.392 55.300 0.097 0.000 0.962 40 M CB -0.083 32.538 32.600 0.034 0.000 1.343 40 M HN 1.272 nan 8.290 nan 0.000 0.511 41 G N 1.385 110.196 108.800 0.018 0.000 2.698 41 G HA2 -0.082 3.878 3.960 0.000 0.000 0.233 41 G HA3 -0.082 3.878 3.960 0.000 0.000 0.233 41 G C 0.231 175.096 174.900 -0.058 0.000 1.352 41 G CA -0.115 44.971 45.100 -0.024 0.000 0.879 41 G HN 1.153 nan 8.290 nan 0.000 0.567 42 A N -2.027 120.773 122.820 -0.034 0.000 2.610 42 A HA -0.039 4.282 4.320 0.000 0.000 0.299 42 A C 0.789 178.318 177.584 -0.092 0.000 1.487 42 A CA 1.693 53.712 52.037 -0.030 0.000 0.743 42 A CB -2.060 16.936 19.000 -0.005 0.000 1.070 42 A HN 1.883 nan 8.150 nan 0.000 0.439 43 L N 0.847 121.954 121.223 -0.193 0.000 2.490 43 L HA 0.495 4.835 4.340 0.000 0.000 0.274 43 L C 0.915 177.808 176.870 0.038 0.000 1.201 43 L CA 0.367 55.044 54.840 -0.271 0.000 0.869 43 L CB 0.182 42.110 42.059 -0.217 0.000 1.123 43 L HN 0.829 nan 8.230 nan 0.000 0.484 44 H N -0.469 118.820 119.070 0.365 0.000 2.906 44 H HA 0.359 4.915 4.556 0.000 0.000 0.337 44 H C 0.256 175.683 175.328 0.165 0.000 1.257 44 H CA -1.014 55.155 56.048 0.202 0.000 1.192 44 H CB 0.509 30.360 29.762 0.148 0.000 1.912 44 H HN 0.317 nan 8.280 nan 0.000 0.573 45 E N 0.707 121.105 120.200 0.331 0.000 2.187 45 E HA -0.167 4.183 4.350 0.000 0.000 0.199 45 E C 2.078 178.809 176.600 0.218 0.000 1.004 45 E CA 1.553 58.075 56.400 0.204 0.000 0.813 45 E CB -0.834 28.939 29.700 0.123 0.000 0.736 45 E HN 0.872 nan 8.360 nan 0.000 0.468 46 G N 0.408 109.462 108.800 0.423 0.000 2.421 46 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 46 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 46 G C 1.251 176.145 174.900 -0.009 0.000 1.171 46 G CA 1.147 46.372 45.100 0.208 0.000 0.775 46 G HN 0.377 nan 8.290 nan 0.000 0.543 47 H N 0.168 119.207 119.070 -0.051 0.000 2.387 47 H HA 0.100 4.656 4.556 0.000 0.000 0.299 47 H C 2.582 177.894 175.328 -0.027 0.000 1.090 47 H CA 0.994 56.992 56.048 -0.084 0.000 1.332 47 H CB -0.126 29.528 29.762 -0.181 0.000 1.386 47 H HN 0.228 nan 8.280 nan 0.000 0.516 48 L N -0.066 121.223 121.223 0.110 0.000 2.131 48 L HA -0.136 4.204 4.340 0.000 0.000 0.210 48 L C 2.646 179.537 176.870 0.033 0.000 1.092 48 L CA 0.754 55.631 54.840 0.061 0.000 0.759 48 L CB -0.506 41.590 42.059 0.062 0.000 0.903 48 L HN 0.371 nan 8.230 nan 0.000 0.435 49 A N 0.296 123.144 122.820 0.046 0.000 1.930 49 A HA -0.112 4.209 4.320 0.000 0.000 0.217 49 A C 2.253 179.847 177.584 0.016 0.000 1.175 49 A CA 1.090 53.148 52.037 0.035 0.000 0.627 49 A CB -0.473 18.560 19.000 0.054 0.000 0.815 49 A HN 0.343 nan 8.150 nan 0.000 0.443 50 L N -0.634 120.603 121.223 0.023 0.000 2.046 50 L HA -0.154 4.186 4.340 0.000 0.000 0.208 50 L C 2.521 179.301 176.870 -0.150 0.000 1.077 50 L CA 1.082 55.923 54.840 0.002 0.000 0.747 50 L CB -0.742 41.346 42.059 0.048 0.000 0.896 50 L HN 0.230 nan 8.230 nan 0.000 0.432 51 V N 0.065 119.920 119.914 -0.097 0.000 2.287 51 V HA -0.295 3.825 4.120 0.000 0.000 0.248 51 V C 2.634 178.626 176.094 -0.169 0.000 1.053 51 V CA 1.841 64.059 62.300 -0.137 0.000 1.027 51 V CB -0.606 31.185 31.823 -0.052 0.000 0.646 51 V HN 0.409 nan 8.190 nan 0.000 0.447 52 R N -0.055 120.384 120.500 -0.102 0.000 2.120 52 R HA -0.085 4.256 4.340 0.000 0.000 0.234 52 R C 2.382 178.611 176.300 -0.118 0.000 1.123 52 R CA 1.355 57.406 56.100 -0.083 0.000 0.975 52 R CB -0.554 29.728 30.300 -0.031 0.000 0.866 52 R HN 0.551 nan 8.270 nan 0.000 0.446 53 A N 1.030 123.758 122.820 -0.153 0.000 1.930 53 A HA -0.083 4.238 4.320 0.000 0.000 0.217 53 A C 2.322 179.682 177.584 -0.375 0.000 1.175 53 A CA 1.612 53.569 52.037 -0.133 0.000 0.627 53 A CB -0.576 18.443 19.000 0.032 0.000 0.815 53 A HN 0.386 nan 8.150 nan 0.000 0.443 54 A N -0.497 121.823 122.820 -0.833 0.000 1.898 54 A HA -0.105 4.215 4.320 0.000 0.000 0.216 54 A C 2.123 179.516 177.584 -0.318 0.000 1.181 54 A CA 1.710 53.175 52.037 -0.952 0.000 0.620 54 A CB -0.423 17.978 19.000 -0.999 0.000 0.819 54 A HN 0.470 nan 8.150 nan 0.000 0.442 55 K N -0.121 120.145 120.400 -0.223 0.000 2.103 55 K HA -0.200 4.120 4.320 0.000 0.000 0.207 55 K C 2.198 178.765 176.600 -0.055 0.000 1.048 55 K CA 1.633 57.859 56.287 -0.102 0.000 0.930 55 K CB -0.155 32.301 32.500 -0.074 0.000 0.716 55 K HN 0.687 nan 8.250 nan 0.000 0.444 56 R N 0.147 120.616 120.500 -0.051 0.000 2.280 56 R HA 0.019 4.359 4.340 0.000 0.000 0.207 56 R C 0.255 176.564 176.300 0.016 0.000 1.043 56 R CA 0.255 56.351 56.100 -0.008 0.000 1.006 56 R CB -0.289 30.014 30.300 0.004 0.000 0.885 56 R HN -0.163 nan 8.270 nan 0.000 0.467 57 V N 3.929 123.858 119.914 0.025 0.000 2.485 57 V HA 0.110 4.231 4.120 0.000 0.000 0.287 57 V C -1.991 174.124 176.094 0.034 0.000 1.022 57 V CA -1.490 60.842 62.300 0.054 0.000 1.067 57 V CB 0.742 32.623 31.823 0.097 0.000 0.967 57 V HN 0.169 nan 8.190 nan 0.000 0.479 58 P HA 0.171 nan 4.420 nan 0.000 0.264 58 P C 0.956 178.270 177.300 0.024 0.000 1.183 58 P CA 1.356 64.471 63.100 0.025 0.000 0.763 58 P CB 0.514 32.228 31.700 0.023 0.000 0.807 59 G N 1.914 110.726 108.800 0.020 0.000 2.162 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 59 G C 0.343 175.253 174.900 0.017 0.000 0.976 59 G CA 0.269 45.380 45.100 0.018 0.000 0.655 59 G HN 0.790 nan 8.290 nan 0.000 0.533 60 S N -1.168 114.543 115.700 0.019 0.000 2.572 60 S HA 0.565 5.035 4.470 0.000 0.000 0.279 60 S C 0.178 174.787 174.600 0.014 0.000 1.341 60 S CA 0.086 58.294 58.200 0.014 0.000 1.043 60 S CB 2.399 65.601 63.200 0.004 0.000 0.887 60 S HN 1.704 nan 8.310 nan 0.000 0.516 61 V N 3.714 123.630 119.914 0.005 0.000 2.525 61 V HA 0.540 4.660 4.120 0.000 0.000 0.299 61 V C -0.821 175.277 176.094 0.007 0.000 1.034 61 V CA -0.725 61.584 62.300 0.013 0.000 0.863 61 V CB 1.660 33.459 31.823 -0.039 0.000 0.999 61 V HN 0.911 nan 8.190 nan 0.000 0.423 62 V N 7.439 127.366 119.914 0.021 0.000 2.432 62 V HA 0.439 4.559 4.120 0.000 0.000 0.275 62 V C 0.015 176.131 176.094 0.037 0.000 1.043 62 V CA -0.362 61.940 62.300 0.002 0.000 0.925 62 V CB 1.591 33.393 31.823 -0.035 0.000 0.985 62 V HN 0.670 nan 8.190 nan 0.000 0.466 63 V N 6.130 126.066 119.914 0.036 0.000 2.370 63 V HA 0.402 4.522 4.120 0.000 0.000 0.283 63 V C -0.115 176.026 176.094 0.079 0.000 1.023 63 V CA -0.493 61.850 62.300 0.071 0.000 0.857 63 V CB 1.778 33.631 31.823 0.049 0.000 0.985 63 V HN 0.607 nan 8.190 nan 0.000 0.443 64 V N 4.850 124.825 119.914 0.100 0.000 2.384 64 V HA 0.448 4.568 4.120 0.000 0.000 0.287 64 V C 0.352 176.533 176.094 0.144 0.000 1.020 64 V CA -0.411 61.943 62.300 0.090 0.000 0.850 64 V CB 1.993 33.847 31.823 0.052 0.000 0.987 64 V HN 0.983 nan 8.190 nan 0.000 0.436 65 S N 5.927 121.724 115.700 0.162 0.000 2.554 65 S HA 0.777 5.248 4.470 0.000 0.000 0.278 65 S C -0.637 174.033 174.600 0.116 0.000 1.242 65 S CA -0.613 57.704 58.200 0.196 0.000 1.051 65 S CB 1.278 64.642 63.200 0.272 0.000 0.986 65 S HN 0.515 nan 8.310 nan 0.000 0.502 66 I N 3.256 123.869 120.570 0.071 0.000 2.448 66 I HA 0.500 4.670 4.170 0.000 0.000 0.281 66 I C -1.396 174.800 176.117 0.132 0.000 1.027 66 I CA -0.433 60.911 61.300 0.073 0.000 1.111 66 I CB 1.301 39.323 38.000 0.036 0.000 1.236 66 I HN 0.722 nan 8.210 nan 0.000 0.452 67 F N 7.073 127.000 119.950 -0.038 0.000 2.722 67 F HA 0.392 4.919 4.527 0.000 0.000 0.336 67 F C -1.222 174.582 175.800 0.006 0.000 1.216 67 F CA -0.727 57.244 58.000 -0.048 0.000 1.065 67 F CB 1.251 40.198 39.000 -0.089 0.000 1.325 67 F HN -0.011 nan 8.300 nan 0.000 0.524 68 V N 5.401 125.007 119.914 -0.512 0.000 2.370 68 V HA 0.109 4.229 4.120 0.000 0.000 0.257 68 V C 0.193 175.709 176.094 -0.963 0.000 1.064 68 V CA -0.382 61.598 62.300 -0.533 0.000 0.975 68 V CB 0.261 31.858 31.823 -0.376 0.000 1.067 68 V HN 0.662 nan 8.190 nan 0.000 0.485 69 N N 7.945 126.237 118.700 -0.679 0.000 2.399 69 N HA 0.202 4.942 4.740 0.000 0.000 0.259 69 N C -1.550 173.925 175.510 -0.058 0.000 1.160 69 N CA -1.814 50.971 53.050 -0.441 0.000 0.946 69 N CB 1.456 39.966 38.487 0.037 0.000 1.156 69 N HN 0.235 nan 8.380 nan 0.000 0.489 70 P HA -0.120 nan 4.420 nan 0.000 0.220 70 P C 1.411 178.740 177.300 0.049 0.000 1.148 70 P CA 0.926 63.971 63.100 -0.091 0.000 0.803 70 P CB 0.117 31.712 31.700 -0.176 0.000 0.782 71 M N 0.075 119.669 119.600 -0.010 0.000 2.358 71 M HA -0.183 4.298 4.480 0.000 0.000 0.264 71 M C 1.635 177.956 176.300 0.035 0.000 1.064 71 M CA 1.609 56.892 55.300 -0.028 0.000 1.093 71 M CB -0.291 32.276 32.600 -0.056 0.000 1.401 71 M HN -0.016 nan 8.290 nan 0.000 0.440 72 Q N -1.017 118.829 119.800 0.076 0.000 2.280 72 Q HA 0.114 4.454 4.340 0.000 0.000 0.201 72 Q C -0.661 175.335 176.000 -0.006 0.000 0.890 72 Q CA -0.234 55.546 55.803 -0.038 0.000 0.947 72 Q CB -0.004 28.607 28.738 -0.213 0.000 1.081 72 Q HN 0.283 nan 8.270 nan 0.000 0.502 73 F N 1.772 121.706 119.950 -0.028 0.000 2.404 73 F HA 0.495 5.023 4.527 0.000 0.000 0.345 73 F C 1.286 177.076 175.800 -0.016 0.000 1.110 73 F CA -0.397 57.590 58.000 -0.021 0.000 1.130 73 F CB 1.065 40.032 39.000 -0.056 0.000 1.129 73 F HN 0.052 nan 8.300 nan 0.000 0.500 74 G N 1.200 110.058 108.800 0.097 0.000 2.699 74 G HA2 0.305 4.265 3.960 0.000 0.000 0.246 74 G HA3 0.305 4.265 3.960 0.000 0.000 0.246 74 G C 0.885 175.826 174.900 0.069 0.000 1.219 74 G CA -0.077 45.056 45.100 0.054 0.000 0.866 74 G HN 0.924 nan 8.290 nan 0.000 0.572 75 A N -0.215 122.628 122.820 0.038 0.000 2.125 75 A HA 0.131 4.451 4.320 0.000 0.000 0.219 75 A C 2.234 179.835 177.584 0.029 0.000 1.156 75 A CA 2.075 54.129 52.037 0.028 0.000 0.671 75 A CB -0.238 18.771 19.000 0.015 0.000 0.794 75 A HN 1.118 nan 8.150 nan 0.000 0.459 76 G N -1.174 107.646 108.800 0.033 0.000 3.062 76 G HA2 0.405 4.365 3.960 0.000 0.000 0.228 76 G HA3 0.405 4.365 3.960 0.000 0.000 0.228 76 G C 0.768 175.699 174.900 0.052 0.000 1.094 76 G CA 0.522 45.640 45.100 0.029 0.000 0.782 76 G HN 0.715 nan 8.290 nan 0.000 0.541 77 G N -0.008 108.846 108.800 0.090 0.000 2.614 77 G HA2 0.337 4.297 3.960 0.000 0.000 0.239 77 G HA3 0.337 4.297 3.960 0.000 0.000 0.239 77 G C -0.863 174.168 174.900 0.219 0.000 1.240 77 G CA -0.222 44.978 45.100 0.167 0.000 0.842 77 G HN 0.023 nan 8.290 nan 0.000 0.584 78 D N 1.547 122.111 120.400 0.273 0.000 2.493 78 D HA 0.116 4.756 4.640 0.000 0.000 0.235 78 D C 1.496 177.865 176.300 0.115 0.000 1.117 78 D CA -0.633 53.464 54.000 0.161 0.000 0.930 78 D CB 1.131 41.992 40.800 0.102 0.000 1.010 78 D HN 0.136 nan 8.370 nan 0.000 0.514 79 L N 3.635 124.743 121.223 -0.191 0.000 1.990 79 L HA -0.189 4.151 4.340 0.000 0.000 0.213 79 L C 1.381 178.071 176.870 -0.301 0.000 1.072 79 L CA 2.015 56.419 54.840 -0.727 0.000 0.755 79 L CB -0.190 41.464 42.059 -0.675 0.000 0.889 79 L HN 0.239 nan 8.230 nan 0.000 0.432 80 D N -0.193 120.118 120.400 -0.148 0.000 2.218 80 D HA -0.139 4.502 4.640 0.000 0.000 0.204 80 D C 2.070 178.373 176.300 0.006 0.000 0.976 80 D CA 1.386 55.349 54.000 -0.063 0.000 0.853 80 D CB -0.170 40.601 40.800 -0.047 0.000 0.939 80 D HN 0.559 nan 8.370 nan 0.000 0.481 81 A N -0.107 122.738 122.820 0.041 0.000 2.119 81 A HA -0.099 4.221 4.320 0.000 0.000 0.216 81 A C 0.727 178.377 177.584 0.110 0.000 1.152 81 A CA -0.142 51.934 52.037 0.066 0.000 0.708 81 A CB -0.613 18.419 19.000 0.053 0.000 0.805 81 A HN 0.171 nan 8.150 nan 0.000 0.460 82 Y N 2.504 122.837 120.300 0.055 0.000 2.805 82 Y HA 0.136 4.686 4.550 0.000 0.000 0.331 82 Y C -1.750 174.199 175.900 0.082 0.000 1.241 82 Y CA -1.919 56.251 58.100 0.117 0.000 1.546 82 Y CB 0.295 38.825 38.460 0.117 0.000 1.248 82 Y HN 0.220 nan 8.280 nan 0.000 0.559 83 P HA 0.076 nan 4.420 nan 0.000 0.268 83 P C -1.262 176.033 177.300 -0.009 0.000 1.204 83 P CA 0.229 63.238 63.100 -0.151 0.000 0.768 83 P CB 0.581 32.154 31.700 -0.213 0.000 0.842 84 R N 1.637 122.152 120.500 0.024 0.000 2.468 84 R HA 0.414 4.754 4.340 0.000 0.000 0.302 84 R C -0.229 176.083 176.300 0.020 0.000 1.041 84 R CA -0.429 55.700 56.100 0.048 0.000 0.899 84 R CB 1.436 31.770 30.300 0.057 0.000 1.167 84 R HN 0.455 nan 8.270 nan 0.000 0.483 85 T N -0.974 113.589 114.554 0.015 0.000 3.504 85 T HA 0.218 4.568 4.350 0.000 0.000 0.286 85 T C -1.642 173.060 174.700 0.004 0.000 1.530 85 T CA -1.556 60.546 62.100 0.004 0.000 1.652 85 T CB 0.943 69.808 68.868 -0.004 0.000 0.895 85 T HN 0.219 nan 8.240 nan 0.000 0.674 86 P HA -0.157 nan 4.420 nan 0.000 0.214 86 P C 0.876 178.176 177.300 0.000 0.000 1.163 86 P CA 1.380 64.484 63.100 0.007 0.000 0.889 86 P CB 0.285 31.992 31.700 0.011 0.000 0.790 87 D N -0.185 120.215 120.400 -0.000 0.000 2.097 87 D HA -0.178 4.463 4.640 0.000 0.000 0.195 87 D C 1.909 178.206 176.300 -0.005 0.000 0.989 87 D CA 1.144 55.142 54.000 -0.003 0.000 0.827 87 D CB -0.918 39.880 40.800 -0.003 0.000 0.966 87 D HN 0.278 nan 8.370 nan 0.000 0.456 88 D N 0.896 121.293 120.400 -0.004 0.000 2.144 88 D HA -0.148 4.492 4.640 0.000 0.000 0.200 88 D C 1.220 177.516 176.300 -0.008 0.000 0.978 88 D CA 0.827 54.824 54.000 -0.005 0.000 0.833 88 D CB 0.142 40.940 40.800 -0.004 0.000 0.961 88 D HN -0.022 nan 8.370 nan 0.000 0.470 89 D N 0.581 120.974 120.400 -0.012 0.000 2.084 89 D HA -0.118 4.522 4.640 0.000 0.000 0.194 89 D C 2.339 178.631 176.300 -0.014 0.000 0.990 89 D CA 0.527 54.514 54.000 -0.021 0.000 0.826 89 D CB -0.489 40.294 40.800 -0.028 0.000 0.971 89 D HN 0.313 nan 8.370 nan 0.000 0.453 90 L N 0.563 121.781 121.223 -0.009 0.000 2.127 90 L HA -0.157 4.183 4.340 0.000 0.000 0.211 90 L C 2.441 179.307 176.870 -0.007 0.000 1.089 90 L CA 0.982 55.818 54.840 -0.006 0.000 0.757 90 L CB -0.428 41.627 42.059 -0.008 0.000 0.899 90 L HN -0.010 nan 8.230 nan 0.000 0.434 91 A N -0.529 122.287 122.820 -0.007 0.000 1.929 91 A HA -0.197 4.123 4.320 0.000 0.000 0.216 91 A C 2.237 179.819 177.584 -0.003 0.000 1.176 91 A CA 1.139 53.173 52.037 -0.006 0.000 0.628 91 A CB -0.313 18.683 19.000 -0.006 0.000 0.816 91 A HN 0.437 nan 8.150 nan 0.000 0.444 92 Q N -0.326 119.473 119.800 -0.002 0.000 2.084 92 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 92 Q C 2.091 178.092 176.000 0.001 0.000 0.978 92 Q CA 1.423 57.228 55.803 0.002 0.000 0.844 92 Q CB -0.347 28.393 28.738 0.003 0.000 0.898 92 Q HN 0.682 nan 8.270 nan 0.000 0.426 93 L N 0.212 121.434 121.223 -0.001 0.000 2.046 93 L HA -0.202 4.138 4.340 0.000 0.000 0.208 93 L C 2.538 179.410 176.870 0.003 0.000 1.077 93 L CA 1.199 56.041 54.840 0.003 0.000 0.747 93 L CB -0.469 41.593 42.059 0.006 0.000 0.896 93 L HN 0.190 nan 8.230 nan 0.000 0.432 94 R N 0.183 120.682 120.500 -0.001 0.000 2.073 94 R HA -0.135 4.205 4.340 0.000 0.000 0.234 94 R C 2.431 178.729 176.300 -0.003 0.000 1.134 94 R CA 1.384 57.481 56.100 -0.004 0.000 0.952 94 R CB -0.569 29.725 30.300 -0.011 0.000 0.850 94 R HN 0.350 nan 8.270 nan 0.000 0.433 95 A N 1.306 124.125 122.820 -0.002 0.000 2.024 95 A HA -0.153 4.168 4.320 0.000 0.000 0.220 95 A C 1.663 179.247 177.584 0.001 0.000 1.164 95 A CA 1.313 53.350 52.037 -0.000 0.000 0.643 95 A CB -0.125 18.876 19.000 0.002 0.000 0.806 95 A HN 0.173 nan 8.150 nan 0.000 0.451 96 E N -1.436 118.765 120.200 0.002 0.000 2.489 96 E HA 0.177 4.527 4.350 0.000 0.000 0.193 96 E C 1.202 177.802 176.600 -0.000 0.000 1.057 96 E CA 0.665 57.065 56.400 0.000 0.000 0.866 96 E CB -0.105 29.594 29.700 -0.002 0.000 0.916 96 E HN 0.793 nan 8.360 nan 0.000 0.500 97 G N 1.199 110.001 108.800 0.003 0.000 2.136 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 97 G C 0.404 175.315 174.900 0.019 0.000 0.989 97 G CA 0.332 45.437 45.100 0.008 0.000 0.682 97 G HN 0.165 nan 8.290 nan 0.000 0.522 98 V N 0.308 120.233 119.914 0.019 0.000 2.572 98 V HA 0.226 4.346 4.120 0.000 0.000 0.291 98 V C 1.414 177.546 176.094 0.063 0.000 1.039 98 V CA 0.973 63.294 62.300 0.035 0.000 1.055 98 V CB 1.390 33.228 31.823 0.026 0.000 0.969 98 V HN 0.521 nan 8.190 nan 0.000 0.482 99 E N 3.841 124.110 120.200 0.114 0.000 2.364 99 E HA 0.286 4.637 4.350 0.000 0.000 0.196 99 E C -0.154 176.599 176.600 0.256 0.000 0.990 99 E CA 0.422 56.936 56.400 0.190 0.000 0.886 99 E CB 0.546 30.446 29.700 0.333 0.000 0.866 99 E HN 0.599 nan 8.360 nan 0.000 0.493 100 I N 0.717 121.415 120.570 0.214 0.000 2.533 100 I HA 0.435 4.605 4.170 0.000 0.000 0.290 100 I C -1.066 175.157 176.117 0.177 0.000 1.056 100 I CA -0.976 60.469 61.300 0.242 0.000 1.057 100 I CB 2.131 40.306 38.000 0.291 0.000 1.240 100 I HN -0.147 nan 8.210 nan 0.000 0.423 101 A N 5.821 128.740 122.820 0.165 0.000 2.330 101 A HA 0.712 5.032 4.320 0.000 0.000 0.313 101 A C -1.370 176.375 177.584 0.267 0.000 1.124 101 A CA -0.351 51.781 52.037 0.158 0.000 0.774 101 A CB 1.023 20.069 19.000 0.076 0.000 1.198 101 A HN 0.530 nan 8.150 nan 0.000 0.465 102 F N 3.756 123.765 119.950 0.098 0.000 2.361 102 F HA 0.551 5.078 4.527 0.000 0.000 0.364 102 F C 0.500 176.346 175.800 0.075 0.000 1.117 102 F CA -0.740 57.322 58.000 0.102 0.000 1.071 102 F CB 1.618 40.663 39.000 0.076 0.000 1.188 102 F HN 0.452 nan 8.300 nan 0.000 0.464 103 T N 5.552 120.017 114.554 -0.149 0.000 3.390 103 T HA 0.423 4.773 4.350 0.000 0.000 0.351 103 T C -2.880 171.647 174.700 -0.289 0.000 1.759 103 T CA -1.801 60.176 62.100 -0.204 0.000 1.561 103 T CB 0.286 69.133 68.868 -0.034 0.000 1.011 103 T HN 0.380 nan 8.240 nan 0.000 0.689 104 P HA 0.238 nan 4.420 nan 0.000 0.274 104 P C 0.367 177.553 177.300 -0.189 0.000 1.237 104 P CA -0.023 62.784 63.100 -0.488 0.000 0.793 104 P CB 0.954 32.121 31.700 -0.889 0.000 0.977 105 T N -2.064 112.441 114.554 -0.081 0.000 2.874 105 T HA 0.177 4.527 4.350 0.000 0.000 0.281 105 T C 1.414 176.201 174.700 0.146 0.000 0.994 105 T CA -0.259 61.883 62.100 0.069 0.000 1.015 105 T CB -0.244 68.654 68.868 0.051 0.000 1.028 105 T HN 0.303 nan 8.240 nan 0.000 0.523 106 T N 1.269 116.019 114.554 0.326 0.000 2.788 106 T HA -0.054 4.296 4.350 0.000 0.000 0.268 106 T C 2.364 177.225 174.700 0.268 0.000 1.044 106 T CA 1.451 63.825 62.100 0.457 0.000 1.139 106 T CB -0.832 68.225 68.868 0.314 0.000 0.867 106 T HN 0.800 nan 8.240 nan 0.000 0.454 107 A N 1.332 124.244 122.820 0.153 0.000 1.933 107 A HA 0.129 4.449 4.320 0.000 0.000 0.218 107 A C 2.601 180.220 177.584 0.059 0.000 1.175 107 A CA 1.820 53.921 52.037 0.106 0.000 0.628 107 A CB -0.975 18.067 19.000 0.070 0.000 0.814 107 A HN 0.514 nan 8.150 nan 0.000 0.444 108 A N -1.349 121.475 122.820 0.007 0.000 1.968 108 A HA -0.007 4.313 4.320 0.000 0.000 0.217 108 A C 2.117 179.631 177.584 -0.116 0.000 1.169 108 A CA 1.702 53.715 52.037 -0.040 0.000 0.638 108 A CB -0.357 18.615 19.000 -0.047 0.000 0.812 108 A HN 0.421 nan 8.150 nan 0.000 0.446 109 M N -1.949 117.515 119.600 -0.226 0.000 2.334 109 M HA 0.086 4.566 4.480 0.000 0.000 0.266 109 M C -0.045 175.953 176.300 -0.504 0.000 1.082 109 M CA 1.078 56.087 55.300 -0.485 0.000 1.141 109 M CB -0.718 31.343 32.600 -0.898 0.000 1.380 109 M HN 0.475 nan 8.290 nan 0.000 0.440 110 Y N 0.352 120.665 120.300 0.023 0.000 2.553 110 Y HA 0.256 4.806 4.550 0.000 0.000 0.369 110 Y C -1.461 174.459 175.900 0.033 0.000 0.964 110 Y CA -1.679 56.448 58.100 0.045 0.000 1.156 110 Y CB 0.010 38.519 38.460 0.082 0.000 1.218 110 Y HN 0.132 nan 8.280 nan 0.000 0.630 111 P HA -0.121 nan 4.420 nan 0.000 0.225 111 P C 0.132 177.478 177.300 0.078 0.000 1.148 111 P CA 1.456 64.602 63.100 0.077 0.000 0.779 111 P CB 0.576 32.298 31.700 0.037 0.000 0.780 112 D N -0.544 119.913 120.400 0.095 0.000 2.538 112 D HA 0.243 4.884 4.640 0.000 0.000 0.231 112 D C 1.232 177.586 176.300 0.089 0.000 1.229 112 D CA 0.310 54.356 54.000 0.076 0.000 0.828 112 D CB 0.928 41.764 40.800 0.061 0.000 1.035 112 D HN 0.107 nan 8.370 nan 0.000 0.495 113 G N 1.375 110.246 108.800 0.119 0.000 2.601 113 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 113 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 113 G C -0.257 174.697 174.900 0.091 0.000 1.294 113 G CA -0.683 44.466 45.100 0.082 0.000 0.912 113 G HN 0.263 nan 8.290 nan 0.000 0.574 114 L N 1.225 122.455 121.223 0.011 0.000 2.278 114 L HA 0.568 4.908 4.340 0.000 0.000 0.287 114 L C 1.294 178.191 176.870 0.044 0.000 1.072 114 L CA -0.159 54.689 54.840 0.013 0.000 0.819 114 L CB 1.269 43.300 42.059 -0.047 0.000 1.176 114 L HN 0.825 nan 8.230 nan 0.000 0.435 115 R N 1.221 121.766 120.500 0.074 0.000 2.588 115 R HA 0.278 4.618 4.340 0.000 0.000 0.115 115 R C -0.115 176.219 176.300 0.057 0.000 1.578 115 R CA -0.285 55.848 56.100 0.055 0.000 1.329 115 R CB 0.498 30.832 30.300 0.055 0.000 1.152 115 R HN 0.496 nan 8.270 nan 0.000 0.437 116 T N 1.962 116.551 114.554 0.059 0.000 2.870 116 T HA 0.257 4.607 4.350 0.000 0.000 0.300 116 T C -0.114 174.633 174.700 0.078 0.000 0.989 116 T CA 0.112 62.242 62.100 0.051 0.000 1.139 116 T CB 1.058 69.945 68.868 0.032 0.000 0.920 116 T HN 0.575 nan 8.240 nan 0.000 0.537 117 T N -0.995 113.606 114.554 0.078 0.000 2.865 117 T HA 0.639 4.989 4.350 0.000 0.000 0.294 117 T C -0.545 174.225 174.700 0.117 0.000 1.119 117 T CA -0.891 61.272 62.100 0.105 0.000 1.007 117 T CB 0.970 69.895 68.868 0.094 0.000 1.225 117 T HN 0.265 nan 8.240 nan 0.000 0.515 118 V N 1.771 121.771 119.914 0.143 0.000 2.465 118 V HA 0.517 4.637 4.120 0.000 0.000 0.279 118 V C -0.021 176.147 176.094 0.123 0.000 1.045 118 V CA -0.485 61.924 62.300 0.181 0.000 0.938 118 V CB 1.143 33.090 31.823 0.206 0.000 0.986 118 V HN 0.984 nan 8.190 nan 0.000 0.467 119 Q N 6.594 126.467 119.800 0.122 0.000 2.400 119 Q HA 0.472 4.812 4.340 0.000 0.000 0.255 119 Q C -2.506 173.514 176.000 0.034 0.000 1.008 119 Q CA -1.318 54.529 55.803 0.074 0.000 0.841 119 Q CB 1.386 30.167 28.738 0.072 0.000 1.220 119 Q HN 0.558 nan 8.270 nan 0.000 0.474 120 P HA 0.237 nan 4.420 nan 0.000 0.273 120 P C -0.024 177.249 177.300 -0.045 0.000 1.250 120 P CA -0.367 62.708 63.100 -0.043 0.000 0.793 120 P CB 0.611 32.298 31.700 -0.022 0.000 1.011 121 G N 1.030 109.779 108.800 -0.085 0.000 2.611 121 G HA2 0.168 4.128 3.960 0.000 0.000 0.273 121 G HA3 0.168 4.128 3.960 0.000 0.000 0.273 121 G C -1.410 173.457 174.900 -0.056 0.000 1.305 121 G CA -0.779 44.278 45.100 -0.071 0.000 1.010 121 G HN 0.377 nan 8.290 nan 0.000 0.509 122 P HA -0.109 nan 4.420 nan 0.000 0.223 122 P C 1.891 179.163 177.300 -0.048 0.000 1.144 122 P CA 0.383 63.462 63.100 -0.035 0.000 0.783 122 P CB 0.155 31.837 31.700 -0.030 0.000 0.771 123 L N 0.317 121.490 121.223 -0.083 0.000 2.191 123 L HA -0.015 4.326 4.340 0.000 0.000 0.212 123 L C 2.302 179.103 176.870 -0.115 0.000 1.103 123 L CA 1.693 56.465 54.840 -0.113 0.000 0.769 123 L CB -1.360 40.602 42.059 -0.161 0.000 0.908 123 L HN -0.084 nan 8.230 nan 0.000 0.438 124 A N -0.781 121.988 122.820 -0.086 0.000 2.172 124 A HA 0.127 4.447 4.320 0.000 0.000 0.216 124 A C 2.244 179.920 177.584 0.153 0.000 1.154 124 A CA 1.174 53.228 52.037 0.029 0.000 0.701 124 A CB -0.779 18.271 19.000 0.084 0.000 0.789 124 A HN 0.543 nan 8.150 nan 0.000 0.465 125 A N -0.592 122.267 122.820 0.065 0.000 2.238 125 A HA 0.253 4.574 4.320 0.000 0.000 0.210 125 A C 0.745 178.356 177.584 0.045 0.000 1.179 125 A CA -0.063 52.013 52.037 0.065 0.000 0.827 125 A CB 0.049 19.068 19.000 0.033 0.000 0.856 125 A HN 0.587 nan 8.150 nan 0.000 0.488 126 E N -0.804 119.405 120.200 0.016 0.000 2.254 126 E HA 0.561 4.911 4.350 0.000 0.000 0.261 126 E C 0.324 176.896 176.600 -0.047 0.000 1.051 126 E CA -0.630 55.749 56.400 -0.035 0.000 0.902 126 E CB 0.891 30.543 29.700 -0.080 0.000 1.168 126 E HN 0.196 nan 8.360 nan 0.000 0.423 127 L N -0.240 120.867 121.223 -0.193 0.000 4.638 127 L HA -0.431 3.909 4.340 0.000 0.000 0.053 127 L C 1.774 178.640 176.870 -0.006 0.000 3.458 127 L CA 1.504 56.084 54.840 -0.434 0.000 1.370 127 L CB -1.141 40.612 42.059 -0.510 0.000 3.074 127 L HN 0.615 nan 8.230 nan 0.000 0.881 128 E N 0.573 120.888 120.200 0.193 0.000 2.265 128 E HA -0.094 4.256 4.350 0.000 0.000 0.196 128 E C 1.910 178.619 176.600 0.182 0.000 0.996 128 E CA 1.298 57.858 56.400 0.267 0.000 0.832 128 E CB -0.364 29.525 29.700 0.314 0.000 0.756 128 E HN 0.733 nan 8.360 nan 0.000 0.491 129 G N 0.554 109.507 108.800 0.254 0.000 2.598 129 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 129 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 129 G C 1.517 176.476 174.900 0.098 0.000 1.131 129 G CA 0.687 45.905 45.100 0.197 0.000 0.785 129 G HN 0.367 nan 8.290 nan 0.000 0.539 130 G N 1.717 110.567 108.800 0.083 0.000 2.484 130 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 130 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 130 G C 0.106 175.035 174.900 0.048 0.000 1.219 130 G CA 1.134 46.270 45.100 0.061 0.000 0.791 130 G HN 0.419 nan 8.290 nan 0.000 0.550 131 P HA 0.104 nan 4.420 nan 0.000 0.221 131 P C 0.492 177.790 177.300 -0.004 0.000 1.155 131 P CA 0.637 63.748 63.100 0.018 0.000 0.812 131 P CB 0.324 32.032 31.700 0.012 0.000 0.801 132 R N 0.156 120.646 120.500 -0.017 0.000 2.587 132 R HA 0.229 4.569 4.340 0.000 0.000 0.283 132 R C -1.930 174.375 176.300 0.009 0.000 1.472 132 R CA -1.379 54.697 56.100 -0.038 0.000 1.578 132 R CB 0.586 30.797 30.300 -0.147 0.000 1.130 132 R HN 0.151 nan 8.270 nan 0.000 0.602 133 P HA -0.146 nan 4.420 nan 0.000 0.225 133 P C 0.950 178.288 177.300 0.063 0.000 1.148 133 P CA 1.325 64.459 63.100 0.057 0.000 0.779 133 P CB 0.352 32.077 31.700 0.042 0.000 0.780 134 T N -6.047 108.534 114.554 0.044 0.000 3.044 134 T HA 0.066 4.417 4.350 0.000 0.000 0.260 134 T C 1.627 176.337 174.700 0.017 0.000 1.019 134 T CA -0.020 62.102 62.100 0.038 0.000 0.921 134 T CB -0.910 67.973 68.868 0.025 0.000 1.053 134 T HN 0.008 nan 8.240 nan 0.000 0.533 135 H N 1.348 120.338 119.070 -0.133 0.000 2.265 135 H HA -0.023 4.533 4.556 0.000 0.000 0.295 135 H C 1.340 176.513 175.328 -0.258 0.000 1.084 135 H CA 2.059 57.938 56.048 -0.282 0.000 1.261 135 H CB -0.734 28.710 29.762 -0.529 0.000 1.360 135 H HN 0.474 nan 8.280 nan 0.000 0.487 136 F N -0.037 119.831 119.950 -0.137 0.000 2.365 136 F HA -0.028 4.500 4.527 0.000 0.000 0.300 136 F C 2.729 178.445 175.800 -0.141 0.000 1.090 136 F CA 0.450 58.328 58.000 -0.204 0.000 1.408 136 F CB -0.304 38.653 39.000 -0.071 0.000 1.060 136 F HN 0.356 nan 8.300 nan 0.000 0.534 137 A N 0.525 123.390 122.820 0.074 0.000 1.902 137 A HA -0.085 4.235 4.320 0.000 0.000 0.217 137 A C 2.539 180.144 177.584 0.034 0.000 1.181 137 A CA 1.777 53.849 52.037 0.058 0.000 0.623 137 A CB -1.520 17.512 19.000 0.053 0.000 0.818 137 A HN 0.389 nan 8.150 nan 0.000 0.443 138 G N -0.573 108.212 108.800 -0.026 0.000 2.418 138 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 138 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 138 G C 1.520 176.420 174.900 -0.001 0.000 1.158 138 G CA 1.264 46.356 45.100 -0.012 0.000 0.771 138 G HN 0.312 nan 8.290 nan 0.000 0.545 139 V N 1.103 120.946 119.914 -0.118 0.000 2.261 139 V HA -0.124 3.996 4.120 0.000 0.000 0.246 139 V C 2.917 179.038 176.094 0.046 0.000 1.047 139 V CA 1.463 63.732 62.300 -0.051 0.000 1.015 139 V CB -0.505 31.261 31.823 -0.096 0.000 0.642 139 V HN 0.326 nan 8.190 nan 0.000 0.446 140 L N -0.330 120.918 121.223 0.042 0.000 2.083 140 L HA -0.176 4.164 4.340 0.000 0.000 0.209 140 L C 2.617 179.548 176.870 0.102 0.000 1.083 140 L CA 1.959 56.826 54.840 0.044 0.000 0.752 140 L CB -1.184 40.883 42.059 0.012 0.000 0.899 140 L HN 0.396 nan 8.230 nan 0.000 0.433 141 T N -0.543 114.087 114.554 0.127 0.000 2.708 141 T HA -0.189 4.161 4.350 0.000 0.000 0.266 141 T C 1.917 176.725 174.700 0.180 0.000 1.037 141 T CA 1.437 63.639 62.100 0.169 0.000 1.146 141 T CB -0.278 68.712 68.868 0.203 0.000 0.865 141 T HN 0.122 nan 8.240 nan 0.000 0.435 142 V N 1.087 121.128 119.914 0.213 0.000 2.515 142 V HA -0.097 4.023 4.120 0.000 0.000 0.250 142 V C 2.444 178.647 176.094 0.180 0.000 1.058 142 V CA 1.262 63.692 62.300 0.216 0.000 1.064 142 V CB -0.341 31.683 31.823 0.335 0.000 0.675 142 V HN 0.322 nan 8.190 nan 0.000 0.461 143 V N -0.114 119.910 119.914 0.182 0.000 2.358 143 V HA -0.189 3.931 4.120 0.000 0.000 0.246 143 V C 2.396 178.589 176.094 0.164 0.000 1.047 143 V CA 2.076 64.499 62.300 0.204 0.000 1.035 143 V CB -0.488 31.451 31.823 0.194 0.000 0.658 143 V HN 0.595 nan 8.190 nan 0.000 0.452 144 L N 0.357 121.663 121.223 0.139 0.000 2.017 144 L HA -0.181 4.160 4.340 0.000 0.000 0.208 144 L C 2.361 179.287 176.870 0.092 0.000 1.073 144 L CA 2.034 56.953 54.840 0.132 0.000 0.745 144 L CB -0.763 41.396 42.059 0.167 0.000 0.894 144 L HN 0.207 nan 8.230 nan 0.000 0.432 145 K N -0.667 119.777 120.400 0.074 0.000 2.063 145 K HA -0.153 4.167 4.320 0.000 0.000 0.208 145 K C 2.095 178.715 176.600 0.033 0.000 1.048 145 K CA 1.832 58.134 56.287 0.024 0.000 0.928 145 K CB -0.381 32.099 32.500 -0.034 0.000 0.713 145 K HN 0.338 nan 8.250 nan 0.000 0.442 146 L N 0.833 122.105 121.223 0.081 0.000 2.083 146 L HA -0.200 4.141 4.340 0.000 0.000 0.209 146 L C 2.279 179.187 176.870 0.063 0.000 1.083 146 L CA 1.062 55.967 54.840 0.108 0.000 0.752 146 L CB -0.412 41.751 42.059 0.174 0.000 0.899 146 L HN 0.190 nan 8.230 nan 0.000 0.433 147 L N -0.889 120.381 121.223 0.079 0.000 2.083 147 L HA -0.201 4.139 4.340 0.000 0.000 0.209 147 L C 2.764 179.642 176.870 0.013 0.000 1.083 147 L CA 0.931 55.805 54.840 0.057 0.000 0.752 147 L CB -0.451 41.659 42.059 0.084 0.000 0.899 147 L HN 0.358 nan 8.230 nan 0.000 0.433 148 Q N -0.337 119.467 119.800 0.007 0.000 2.187 148 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 148 Q C 2.280 178.244 176.000 -0.059 0.000 0.957 148 Q CA 1.242 57.032 55.803 -0.022 0.000 0.857 148 Q CB 0.050 28.777 28.738 -0.018 0.000 0.929 148 Q HN 0.560 nan 8.270 nan 0.000 0.453 149 I N -0.271 120.254 120.570 -0.075 0.000 2.193 149 I HA -0.194 3.976 4.170 0.000 0.000 0.240 149 I C 2.112 178.111 176.117 -0.196 0.000 1.084 149 I CA 0.811 62.023 61.300 -0.148 0.000 1.365 149 I CB -0.035 37.856 38.000 -0.181 0.000 1.064 149 I HN -0.065 nan 8.210 nan 0.000 0.410 150 V N -0.688 119.125 119.914 -0.169 0.000 2.649 150 V HA -0.022 4.098 4.120 0.000 0.000 0.248 150 V C 1.158 177.188 176.094 -0.107 0.000 1.054 150 V CA 0.386 62.586 62.300 -0.166 0.000 1.073 150 V CB -0.621 31.130 31.823 -0.121 0.000 0.699 150 V HN 0.454 nan 8.190 nan 0.000 0.463 151 R N 0.030 120.490 120.500 -0.068 0.000 3.264 151 R HA -0.142 4.198 4.340 0.000 0.000 0.251 151 R C -2.265 174.014 176.300 -0.036 0.000 0.971 151 R CA 0.286 56.358 56.100 -0.047 0.000 0.658 151 R CB -1.226 29.037 30.300 -0.062 0.000 1.095 151 R HN 0.465 nan 8.270 nan 0.000 0.443 152 P HA 0.060 nan 4.420 nan 0.000 0.276 152 P C -0.249 177.055 177.300 0.007 0.000 1.244 152 P CA -0.235 62.866 63.100 0.001 0.000 0.801 152 P CB 0.740 32.457 31.700 0.028 0.000 1.006 153 D N 0.622 121.031 120.400 0.016 0.000 2.162 153 D HA 0.007 4.647 4.640 0.000 0.000 0.203 153 D C 0.589 176.894 176.300 0.007 0.000 0.967 153 D CA 1.237 55.244 54.000 0.012 0.000 0.840 153 D CB 0.487 41.299 40.800 0.020 0.000 0.972 153 D HN 0.395 nan 8.370 nan 0.000 0.482 154 R N -0.070 120.448 120.500 0.029 0.000 2.725 154 R HA 0.572 4.912 4.340 0.000 0.000 0.277 154 R C -1.265 175.006 176.300 -0.049 0.000 0.987 154 R CA -0.634 55.430 56.100 -0.059 0.000 0.901 154 R CB 3.273 33.523 30.300 -0.084 0.000 1.207 154 R HN -0.175 nan 8.270 nan 0.000 0.463 155 V N 3.414 123.198 119.914 -0.218 0.000 2.656 155 V HA 0.600 4.720 4.120 0.000 0.000 0.307 155 V C -1.586 174.231 176.094 -0.462 0.000 1.051 155 V CA -0.664 61.542 62.300 -0.157 0.000 0.893 155 V CB 1.539 33.353 31.823 -0.015 0.000 0.999 155 V HN 0.565 nan 8.190 nan 0.000 0.426 156 F N 6.717 126.469 119.950 -0.331 0.000 2.427 156 F HA 0.726 5.253 4.527 0.000 0.000 0.346 156 F C -0.320 175.150 175.800 -0.549 0.000 1.120 156 F CA -0.606 57.229 58.000 -0.276 0.000 1.033 156 F CB 1.530 40.445 39.000 -0.143 0.000 1.126 156 F HN 0.333 nan 8.300 nan 0.000 0.462 157 F N 0.416 120.451 119.950 0.141 0.000 2.576 157 F HA 0.660 5.187 4.527 0.000 0.000 0.313 157 F C 0.549 176.415 175.800 0.109 0.000 1.078 157 F CA -1.255 56.813 58.000 0.113 0.000 0.921 157 F CB 1.967 40.997 39.000 0.051 0.000 1.232 157 F HN 0.546 nan 8.300 nan 0.000 0.459 158 G N 0.725 109.702 108.800 0.295 0.000 2.415 158 G HA2 0.267 4.227 3.960 0.000 0.000 0.269 158 G HA3 0.267 4.227 3.960 0.000 0.000 0.269 158 G C 0.231 175.255 174.900 0.206 0.000 1.209 158 G CA -0.378 44.845 45.100 0.205 0.000 0.835 158 G HN 0.845 nan 8.290 nan 0.000 0.534 159 E N 0.909 121.225 120.200 0.195 0.000 2.478 159 E HA -0.095 4.255 4.350 0.000 0.000 0.198 159 E C 2.025 178.771 176.600 0.245 0.000 1.046 159 E CA 0.237 56.788 56.400 0.251 0.000 0.870 159 E CB 0.242 30.097 29.700 0.257 0.000 0.818 159 E HN 0.666 nan 8.360 nan 0.000 0.527 160 K N 1.283 121.791 120.400 0.180 0.000 2.032 160 K HA -0.134 4.187 4.320 0.000 0.000 0.209 160 K C 0.273 176.985 176.600 0.187 0.000 1.048 160 K CA 1.132 57.512 56.287 0.155 0.000 0.927 160 K CB 0.195 32.769 32.500 0.122 0.000 0.712 160 K HN -0.016 nan 8.250 nan 0.000 0.441 161 D N 0.653 121.172 120.400 0.199 0.000 2.639 161 D HA -0.017 4.623 4.640 0.000 0.000 0.233 161 D C 0.123 176.536 176.300 0.187 0.000 1.161 161 D CA -0.101 54.027 54.000 0.213 0.000 1.003 161 D CB 0.436 41.368 40.800 0.220 0.000 1.034 161 D HN 0.222 nan 8.370 nan 0.000 0.514 162 Y N 1.875 122.228 120.300 0.088 0.000 2.165 162 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 162 Y C 2.502 178.392 175.900 -0.016 0.000 1.155 162 Y CA 1.886 60.010 58.100 0.039 0.000 1.164 162 Y CB 0.250 38.733 38.460 0.037 0.000 0.978 162 Y HN 0.236 nan 8.280 nan 0.000 0.513 163 Q N -0.109 119.724 119.800 0.056 0.000 2.124 163 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 163 Q C 2.378 178.148 176.000 -0.382 0.000 0.977 163 Q CA 1.855 57.564 55.803 -0.157 0.000 0.850 163 Q CB -0.234 28.459 28.738 -0.075 0.000 0.901 163 Q HN 0.701 nan 8.270 nan 0.000 0.429 164 Q N 0.006 119.719 119.800 -0.145 0.000 2.050 164 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 164 Q C 2.138 177.955 176.000 -0.306 0.000 0.980 164 Q CA 1.500 57.243 55.803 -0.101 0.000 0.840 164 Q CB -0.216 28.652 28.738 0.216 0.000 0.898 164 Q HN 0.455 nan 8.270 nan 0.000 0.424 165 L N 0.368 121.410 121.223 -0.302 0.000 2.012 165 L HA -0.151 4.189 4.340 0.000 0.000 0.210 165 L C 2.218 178.828 176.870 -0.433 0.000 1.073 165 L CA 1.630 56.241 54.840 -0.382 0.000 0.748 165 L CB -0.809 41.062 42.059 -0.313 0.000 0.891 165 L HN 0.161 nan 8.230 nan 0.000 0.431 166 V N -0.242 119.368 119.914 -0.507 0.000 2.332 166 V HA -0.315 3.805 4.120 0.000 0.000 0.248 166 V C 2.641 178.527 176.094 -0.346 0.000 1.055 166 V CA 2.113 64.159 62.300 -0.423 0.000 1.038 166 V CB -0.595 30.984 31.823 -0.406 0.000 0.651 166 V HN 0.472 nan 8.190 nan 0.000 0.450 167 L N -0.927 120.060 121.223 -0.394 0.000 2.141 167 L HA -0.144 4.196 4.340 0.000 0.000 0.209 167 L C 2.272 178.952 176.870 -0.317 0.000 1.094 167 L CA 1.464 56.085 54.840 -0.366 0.000 0.763 167 L CB -0.374 41.401 42.059 -0.474 0.000 0.908 167 L HN 0.283 nan 8.230 nan 0.000 0.437 168 I N -0.817 119.539 120.570 -0.357 0.000 2.353 168 I HA -0.227 3.943 4.170 0.000 0.000 0.248 168 I C 2.635 178.601 176.117 -0.252 0.000 1.119 168 I CA 0.943 62.038 61.300 -0.343 0.000 1.417 168 I CB -0.228 37.414 38.000 -0.597 0.000 1.078 168 I HN 0.163 nan 8.210 nan 0.000 0.421 169 R N 0.420 120.773 120.500 -0.246 0.000 2.096 169 R HA -0.184 4.156 4.340 0.000 0.000 0.235 169 R C 2.246 178.443 176.300 -0.172 0.000 1.127 169 R CA 1.273 57.267 56.100 -0.177 0.000 0.968 169 R CB -0.282 29.915 30.300 -0.171 0.000 0.861 169 R HN 0.517 nan 8.270 nan 0.000 0.440 170 Q N 0.392 120.068 119.800 -0.207 0.000 2.079 170 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 170 Q C 2.213 178.056 176.000 -0.262 0.000 0.974 170 Q CA 1.048 56.725 55.803 -0.209 0.000 0.840 170 Q CB -0.158 28.449 28.738 -0.219 0.000 0.898 170 Q HN 0.196 nan 8.270 nan 0.000 0.430 171 L N 0.353 121.401 121.223 -0.292 0.000 1.989 171 L HA -0.192 4.148 4.340 0.000 0.000 0.211 171 L C 2.165 178.879 176.870 -0.259 0.000 1.071 171 L CA 1.550 56.162 54.840 -0.380 0.000 0.749 171 L CB -0.560 41.352 42.059 -0.246 0.000 0.890 171 L HN -0.025 nan 8.230 nan 0.000 0.431 172 V N 0.168 120.001 119.914 -0.135 0.000 2.287 172 V HA -0.322 3.798 4.120 0.000 0.000 0.248 172 V C 2.801 178.869 176.094 -0.043 0.000 1.053 172 V CA 1.822 64.092 62.300 -0.050 0.000 1.027 172 V CB -1.330 30.470 31.823 -0.037 0.000 0.646 172 V HN 0.660 nan 8.190 nan 0.000 0.447 173 A N -0.127 122.646 122.820 -0.079 0.000 1.873 173 A HA -0.230 4.090 4.320 0.000 0.000 0.215 173 A C 1.973 179.530 177.584 -0.045 0.000 1.186 173 A CA 1.982 53.985 52.037 -0.057 0.000 0.616 173 A CB -0.640 18.317 19.000 -0.073 0.000 0.823 173 A HN 0.546 nan 8.150 nan 0.000 0.442 174 D N -0.857 119.474 120.400 -0.116 0.000 2.178 174 D HA -0.059 4.581 4.640 0.000 0.000 0.202 174 D C 1.198 177.567 176.300 0.115 0.000 0.974 174 D CA 0.960 54.900 54.000 -0.101 0.000 0.841 174 D CB -0.320 40.304 40.800 -0.294 0.000 0.953 174 D HN 0.635 nan 8.370 nan 0.000 0.478 175 F N -0.252 119.686 119.950 -0.020 0.000 2.664 175 F HA 0.107 4.634 4.527 0.000 0.000 0.303 175 F C 0.016 175.808 175.800 -0.014 0.000 1.092 175 F CA -0.641 57.351 58.000 -0.014 0.000 1.305 175 F CB -0.157 38.836 39.000 -0.011 0.000 1.054 175 F HN -0.189 nan 8.300 nan 0.000 0.565 176 N N 1.180 119.971 118.700 0.151 0.000 2.735 176 N HA -0.201 4.540 4.740 0.000 0.000 0.248 176 N C -0.704 174.847 175.510 0.068 0.000 1.083 176 N CA 0.183 53.280 53.050 0.079 0.000 0.703 176 N CB -1.670 36.854 38.487 0.062 0.000 1.005 176 N HN 0.248 nan 8.380 nan 0.000 0.550 177 L N -0.015 121.255 121.223 0.079 0.000 2.410 177 L HA 0.144 4.484 4.340 0.000 0.000 0.273 177 L C 0.833 177.721 176.870 0.031 0.000 1.152 177 L CA 0.014 54.891 54.840 0.061 0.000 0.855 177 L CB 0.413 42.518 42.059 0.077 0.000 1.129 177 L HN 0.124 nan 8.230 nan 0.000 0.463 178 D N 3.595 124.008 120.400 0.021 0.000 2.631 178 D HA 0.327 4.967 4.640 0.000 0.000 0.227 178 D C -0.936 175.367 176.300 0.006 0.000 1.146 178 D CA 0.089 54.094 54.000 0.009 0.000 1.009 178 D CB 0.475 41.277 40.800 0.003 0.000 1.057 178 D HN 0.176 nan 8.370 nan 0.000 0.509 179 V N 1.206 121.123 119.914 0.005 0.000 3.048 179 V HA 0.759 4.880 4.120 0.000 0.000 0.303 179 V C -1.298 174.787 176.094 -0.015 0.000 1.214 179 V CA -0.739 61.561 62.300 -0.000 0.000 0.984 179 V CB 1.932 33.765 31.823 0.017 0.000 1.054 179 V HN 0.383 nan 8.190 nan 0.000 0.430 180 A N 5.250 128.047 122.820 -0.038 0.000 2.301 180 A HA 0.761 5.082 4.320 0.000 0.000 0.298 180 A C -0.582 176.939 177.584 -0.106 0.000 1.185 180 A CA -0.393 51.605 52.037 -0.065 0.000 0.830 180 A CB 1.117 20.073 19.000 -0.074 0.000 1.112 180 A HN 1.145 nan 8.150 nan 0.000 0.508 181 V N 3.709 123.574 119.914 -0.081 0.000 2.383 181 V HA 0.342 4.462 4.120 0.000 0.000 0.275 181 V C -0.163 175.853 176.094 -0.130 0.000 1.036 181 V CA -0.323 61.941 62.300 -0.061 0.000 0.889 181 V CB 1.256 33.082 31.823 0.005 0.000 0.985 181 V HN 0.599 nan 8.190 nan 0.000 0.459 182 V N 4.246 124.004 119.914 -0.261 0.000 2.384 182 V HA 0.659 4.779 4.120 0.000 0.000 0.287 182 V C 0.710 176.765 176.094 -0.064 0.000 1.020 182 V CA -0.425 61.718 62.300 -0.263 0.000 0.850 182 V CB 1.674 33.121 31.823 -0.626 0.000 0.987 182 V HN 0.933 nan 8.190 nan 0.000 0.436 183 G N 3.506 112.324 108.800 0.029 0.000 2.356 183 G HA2 0.563 4.523 3.960 0.000 0.000 0.298 183 G HA3 0.563 4.523 3.960 0.000 0.000 0.298 183 G C -0.841 174.139 174.900 0.133 0.000 1.145 183 G CA -0.333 44.832 45.100 0.107 0.000 0.850 183 G HN 0.538 nan 8.290 nan 0.000 0.487 184 V N 4.549 124.563 119.914 0.168 0.000 2.417 184 V HA 0.317 4.437 4.120 0.000 0.000 0.291 184 V C -1.971 174.204 176.094 0.135 0.000 1.024 184 V CA -1.637 60.759 62.300 0.160 0.000 0.861 184 V CB 2.101 34.034 31.823 0.184 0.000 0.985 184 V HN 0.600 nan 8.190 nan 0.000 0.436 185 P HA 0.047 nan 4.420 nan 0.000 0.266 185 P C 0.089 177.443 177.300 0.090 0.000 1.193 185 P CA 0.163 63.321 63.100 0.096 0.000 0.770 185 P CB 0.149 31.893 31.700 0.074 0.000 0.836 186 T N 2.071 116.676 114.554 0.084 0.000 2.908 186 T HA 0.102 4.452 4.350 0.000 0.000 0.301 186 T C 0.340 175.072 174.700 0.054 0.000 1.019 186 T CA -0.007 62.136 62.100 0.073 0.000 1.152 186 T CB -0.050 68.857 68.868 0.064 0.000 0.966 186 T HN 0.048 nan 8.240 nan 0.000 0.540 187 V N 5.825 125.769 119.914 0.051 0.000 2.465 187 V HA 0.417 4.537 4.120 0.000 0.000 0.279 187 V C 0.524 176.626 176.094 0.013 0.000 1.045 187 V CA -0.424 61.899 62.300 0.038 0.000 0.938 187 V CB 1.069 32.924 31.823 0.054 0.000 0.986 187 V HN 0.741 nan 8.190 nan 0.000 0.467 188 R N 2.747 123.252 120.500 0.008 0.000 2.803 188 R HA 0.525 4.865 4.340 0.000 0.000 0.276 188 R C -0.658 175.636 176.300 -0.011 0.000 0.978 188 R CA -0.982 55.114 56.100 -0.006 0.000 0.939 188 R CB 1.894 32.196 30.300 0.003 0.000 1.179 188 R HN 0.588 nan 8.270 nan 0.000 0.472 189 E N 0.667 120.854 120.200 -0.022 0.000 2.397 189 E HA 0.039 4.389 4.350 0.000 0.000 0.254 189 E C 0.926 177.519 176.600 -0.011 0.000 1.231 189 E CA 0.162 56.550 56.400 -0.021 0.000 0.954 189 E CB 0.638 30.320 29.700 -0.029 0.000 1.024 189 E HN 0.760 nan 8.360 nan 0.000 0.481 190 A N 1.475 124.289 122.820 -0.009 0.000 1.978 190 A HA -0.217 4.103 4.320 0.000 0.000 0.220 190 A C 1.251 178.832 177.584 -0.006 0.000 1.170 190 A CA 2.149 54.183 52.037 -0.005 0.000 0.636 190 A CB -0.447 18.550 19.000 -0.006 0.000 0.810 190 A HN 0.571 nan 8.150 nan 0.000 0.448 191 D N -2.928 117.467 120.400 -0.009 0.000 2.339 191 D HA 0.317 4.957 4.640 0.000 0.000 0.217 191 D C 1.130 177.426 176.300 -0.007 0.000 1.050 191 D CA 0.951 54.947 54.000 -0.008 0.000 0.856 191 D CB -0.317 40.477 40.800 -0.010 0.000 0.922 191 D HN 0.750 nan 8.370 nan 0.000 0.518 192 G N 0.024 108.820 108.800 -0.006 0.000 2.213 192 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 192 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 192 G C -0.027 174.869 174.900 -0.006 0.000 0.992 192 G CA -0.067 45.032 45.100 -0.002 0.000 0.632 192 G HN 0.439 nan 8.290 nan 0.000 0.511 193 L N 2.408 123.624 121.223 -0.013 0.000 2.513 193 L HA 0.650 4.990 4.340 0.000 0.000 0.272 193 L C 1.045 177.900 176.870 -0.025 0.000 1.187 193 L CA 0.324 55.153 54.840 -0.019 0.000 0.895 193 L CB 0.306 42.349 42.059 -0.026 0.000 1.147 193 L HN 1.002 nan 8.230 nan 0.000 0.483 194 A N 7.083 129.891 122.820 -0.020 0.000 2.520 194 A HA 0.232 4.552 4.320 0.000 0.000 0.245 194 A C 0.442 177.988 177.584 -0.063 0.000 1.072 194 A CA -0.267 51.757 52.037 -0.022 0.000 0.761 194 A CB -0.280 18.720 19.000 0.001 0.000 1.004 194 A HN 0.833 nan 8.150 nan 0.000 0.499 195 M N 2.402 121.940 119.600 -0.103 0.000 2.239 195 M HA 0.292 4.772 4.480 0.000 0.000 0.348 195 M C 0.518 176.611 176.300 -0.344 0.000 1.239 195 M CA 0.723 55.877 55.300 -0.244 0.000 1.114 195 M CB 0.609 33.029 32.600 -0.300 0.000 1.641 195 M HN 0.843 nan 8.290 nan 0.000 0.453 196 S N 0.769 116.247 115.700 -0.370 0.000 2.556 196 S HA 0.249 4.719 4.470 0.000 0.000 0.280 196 S C 0.636 175.163 174.600 -0.122 0.000 1.141 196 S CA -0.304 57.781 58.200 -0.191 0.000 0.883 196 S CB 1.235 64.416 63.200 -0.032 0.000 1.103 196 S HN 0.809 nan 8.310 nan 0.000 0.453 197 S N 3.582 119.316 115.700 0.056 0.000 2.419 197 S HA -0.128 4.342 4.470 0.000 0.000 0.235 197 S C 1.558 176.098 174.600 -0.099 0.000 1.019 197 S CA 0.912 59.125 58.200 0.022 0.000 0.982 197 S CB -0.511 62.736 63.200 0.077 0.000 0.789 197 S HN 0.776 nan 8.310 nan 0.000 0.490 198 R N 1.450 121.956 120.500 0.009 0.000 2.235 198 R HA 0.121 4.462 4.340 0.000 0.000 0.213 198 R C 1.572 177.876 176.300 0.007 0.000 1.059 198 R CA 0.899 57.060 56.100 0.102 0.000 0.997 198 R CB -0.409 30.006 30.300 0.191 0.000 0.884 198 R HN 0.431 nan 8.270 nan 0.000 0.462 199 N N 1.488 120.149 118.700 -0.065 0.000 2.272 199 N HA -0.187 4.553 4.740 0.000 0.000 0.185 199 N C 1.566 177.015 175.510 -0.102 0.000 1.014 199 N CA 1.312 54.324 53.050 -0.062 0.000 0.870 199 N CB -0.206 38.234 38.487 -0.078 0.000 0.975 199 N HN 0.424 nan 8.380 nan 0.000 0.433 200 R N -0.377 119.988 120.500 -0.226 0.000 2.237 200 R HA -0.040 4.300 4.340 0.000 0.000 0.219 200 R C 1.217 177.384 176.300 -0.221 0.000 1.080 200 R CA 0.960 56.908 56.100 -0.253 0.000 0.995 200 R CB -0.760 29.334 30.300 -0.344 0.000 0.875 200 R HN 0.333 nan 8.270 nan 0.000 0.462 201 Y N 1.333 121.622 120.300 -0.019 0.000 2.561 201 Y HA 0.150 4.700 4.550 0.000 0.000 0.291 201 Y C 0.631 176.522 175.900 -0.015 0.000 1.141 201 Y CA -0.532 57.559 58.100 -0.016 0.000 1.303 201 Y CB 0.214 38.665 38.460 -0.015 0.000 1.015 201 Y HN -0.070 nan 8.280 nan 0.000 0.547 202 L N 2.105 123.391 121.223 0.106 0.000 2.367 202 L HA 0.088 4.428 4.340 0.000 0.000 0.275 202 L C 0.124 177.015 176.870 0.035 0.000 1.129 202 L CA -0.709 54.166 54.840 0.059 0.000 0.839 202 L CB 0.190 42.266 42.059 0.028 0.000 1.133 202 L HN 0.204 nan 8.230 nan 0.000 0.453 203 D N 3.273 123.691 120.400 0.030 0.000 2.398 203 D HA 0.165 4.806 4.640 0.000 0.000 0.247 203 D C -1.998 174.307 176.300 0.009 0.000 1.227 203 D CA -1.928 52.083 54.000 0.019 0.000 0.980 203 D CB 0.228 41.039 40.800 0.017 0.000 1.106 203 D HN 0.142 nan 8.370 nan 0.000 0.493 204 P HA -0.118 nan 4.420 nan 0.000 0.215 204 P C 1.198 178.497 177.300 -0.001 0.000 1.153 204 P CA 2.506 65.606 63.100 -0.000 0.000 0.853 204 P CB -0.088 31.611 31.700 -0.001 0.000 0.788 205 A N -0.554 122.266 122.820 0.000 0.000 1.930 205 A HA -0.240 4.081 4.320 0.000 0.000 0.217 205 A C 2.221 179.804 177.584 -0.001 0.000 1.175 205 A CA 1.519 53.556 52.037 -0.001 0.000 0.627 205 A CB -1.201 17.798 19.000 -0.001 0.000 0.815 205 A HN 0.198 nan 8.150 nan 0.000 0.443 206 Q N -1.260 118.541 119.800 0.002 0.000 2.123 206 Q HA -0.151 4.189 4.340 0.000 0.000 0.199 206 Q C 2.310 178.310 176.000 -0.000 0.000 0.966 206 Q CA 1.459 57.263 55.803 0.002 0.000 0.845 206 Q CB -0.129 28.615 28.738 0.009 0.000 0.907 206 Q HN 0.549 nan 8.270 nan 0.000 0.439 207 R N 0.939 121.439 120.500 -0.001 0.000 2.115 207 R HA -0.055 4.285 4.340 0.000 0.000 0.230 207 R C 1.825 178.120 176.300 -0.008 0.000 1.111 207 R CA 1.542 57.639 56.100 -0.006 0.000 0.976 207 R CB -0.528 29.767 30.300 -0.008 0.000 0.870 207 R HN 0.224 nan 8.270 nan 0.000 0.445 208 A N 0.037 122.853 122.820 -0.007 0.000 1.929 208 A HA 0.123 4.443 4.320 0.000 0.000 0.216 208 A C 2.305 179.884 177.584 -0.008 0.000 1.176 208 A CA 1.306 53.338 52.037 -0.008 0.000 0.628 208 A CB -0.824 18.173 19.000 -0.006 0.000 0.816 208 A HN 0.442 nan 8.150 nan 0.000 0.444 209 A N -0.088 122.728 122.820 -0.007 0.000 1.969 209 A HA 0.241 4.562 4.320 0.000 0.000 0.218 209 A C 2.377 179.955 177.584 -0.011 0.000 1.169 209 A CA 1.654 53.686 52.037 -0.009 0.000 0.635 209 A CB -0.816 18.179 19.000 -0.008 0.000 0.810 209 A HN 1.010 nan 8.150 nan 0.000 0.445 210 A N -0.567 122.247 122.820 -0.011 0.000 2.070 210 A HA 0.005 4.325 4.320 0.000 0.000 0.220 210 A C 2.158 179.734 177.584 -0.013 0.000 1.159 210 A CA 1.461 53.490 52.037 -0.013 0.000 0.656 210 A CB -0.896 18.098 19.000 -0.011 0.000 0.800 210 A HN 0.796 nan 8.150 nan 0.000 0.453 211 V N -0.230 119.677 119.914 -0.012 0.000 2.720 211 V HA -0.171 3.950 4.120 0.000 0.000 0.256 211 V C 2.597 178.685 176.094 -0.009 0.000 1.082 211 V CA 1.951 64.245 62.300 -0.011 0.000 1.101 211 V CB -0.740 31.077 31.823 -0.010 0.000 0.693 211 V HN 0.609 nan 8.190 nan 0.000 0.479 212 A N -0.279 122.535 122.820 -0.010 0.000 1.978 212 A HA -0.170 4.150 4.320 0.000 0.000 0.220 212 A C 2.025 179.603 177.584 -0.011 0.000 1.170 212 A CA 2.106 54.137 52.037 -0.010 0.000 0.636 212 A CB -0.519 18.474 19.000 -0.012 0.000 0.810 212 A HN 0.539 nan 8.150 nan 0.000 0.448 213 L N 0.469 121.683 121.223 -0.015 0.000 1.994 213 L HA -0.167 4.173 4.340 0.000 0.000 0.208 213 L C 3.065 179.931 176.870 -0.007 0.000 1.071 213 L CA 2.403 57.233 54.840 -0.017 0.000 0.745 213 L CB -0.755 41.289 42.059 -0.023 0.000 0.892 213 L HN 0.568 nan 8.230 nan 0.000 0.431 214 S N -0.811 114.887 115.700 -0.005 0.000 2.383 214 S HA -0.114 4.356 4.470 0.000 0.000 0.227 214 S C 2.151 176.756 174.600 0.008 0.000 1.026 214 S CA 0.727 58.928 58.200 0.003 0.000 0.981 214 S CB -0.760 62.441 63.200 0.002 0.000 0.818 214 S HN 0.305 nan 8.310 nan 0.000 0.472 215 A N 2.202 125.024 122.820 0.004 0.000 1.902 215 A HA 0.275 4.595 4.320 0.000 0.000 0.217 215 A C 2.537 180.128 177.584 0.012 0.000 1.181 215 A CA 1.787 53.828 52.037 0.007 0.000 0.623 215 A CB -1.470 17.529 19.000 -0.000 0.000 0.818 215 A HN 0.868 nan 8.150 nan 0.000 0.443 216 A N -0.296 122.528 122.820 0.007 0.000 1.902 216 A HA -0.009 4.311 4.320 0.000 0.000 0.217 216 A C 2.172 179.765 177.584 0.015 0.000 1.181 216 A CA 1.448 53.491 52.037 0.009 0.000 0.623 216 A CB -0.538 18.462 19.000 0.001 0.000 0.818 216 A HN 0.471 nan 8.150 nan 0.000 0.443 217 L N -0.160 121.070 121.223 0.012 0.000 2.056 217 L HA -0.148 4.193 4.340 0.000 0.000 0.207 217 L C 3.039 179.925 176.870 0.027 0.000 1.078 217 L CA 1.856 56.703 54.840 0.011 0.000 0.749 217 L CB -1.038 41.023 42.059 0.002 0.000 0.901 217 L HN 0.651 nan 8.230 nan 0.000 0.433 218 T N -2.457 112.126 114.554 0.048 0.000 2.821 218 T HA -0.086 4.265 4.350 0.000 0.000 0.267 218 T C 1.958 176.761 174.700 0.172 0.000 1.046 218 T CA 0.886 63.051 62.100 0.108 0.000 1.139 218 T CB -0.328 68.601 68.868 0.102 0.000 0.871 218 T HN 0.290 nan 8.240 nan 0.000 0.454 219 A N 2.065 124.943 122.820 0.096 0.000 1.902 219 A HA 0.319 4.639 4.320 0.000 0.000 0.217 219 A C 2.857 180.494 177.584 0.089 0.000 1.181 219 A CA 1.908 53.998 52.037 0.089 0.000 0.623 219 A CB -1.460 17.564 19.000 0.040 0.000 0.818 219 A HN 0.745 nan 8.150 nan 0.000 0.443 220 A N -0.046 122.805 122.820 0.050 0.000 1.908 220 A HA 0.103 4.423 4.320 0.000 0.000 0.218 220 A C 2.516 180.102 177.584 0.003 0.000 1.181 220 A CA 2.266 54.317 52.037 0.023 0.000 0.627 220 A CB -1.087 17.918 19.000 0.008 0.000 0.818 220 A HN 1.129 nan 8.150 nan 0.000 0.445 221 A N -0.909 121.902 122.820 -0.014 0.000 1.940 221 A HA -0.195 4.125 4.320 0.000 0.000 0.219 221 A C 1.944 179.393 177.584 -0.225 0.000 1.176 221 A CA 2.042 54.004 52.037 -0.126 0.000 0.631 221 A CB -0.811 18.086 19.000 -0.171 0.000 0.814 221 A HN 0.709 nan 8.150 nan 0.000 0.446 222 H N -1.167 117.898 119.070 -0.008 0.000 2.482 222 H HA 0.326 4.883 4.556 0.000 0.000 0.286 222 H C 2.265 177.590 175.328 -0.005 0.000 1.017 222 H CA 0.888 56.933 56.048 -0.006 0.000 1.322 222 H CB 0.006 29.765 29.762 -0.005 0.000 1.426 222 H HN 0.508 nan 8.280 nan 0.000 0.546 223 A N 0.870 123.740 122.820 0.085 0.000 2.066 223 A HA 0.052 4.373 4.320 0.000 0.000 0.218 223 A C 2.378 179.972 177.584 0.016 0.000 1.157 223 A CA 0.954 53.019 52.037 0.046 0.000 0.670 223 A CB -0.731 18.290 19.000 0.035 0.000 0.804 223 A HN 0.439 nan 8.150 nan 0.000 0.453 224 A N 0.232 123.048 122.820 -0.006 0.000 2.076 224 A HA -0.125 4.196 4.320 0.000 0.000 0.220 224 A C 2.288 179.862 177.584 -0.016 0.000 1.160 224 A CA 2.214 54.239 52.037 -0.021 0.000 0.653 224 A CB -1.358 17.616 19.000 -0.044 0.000 0.801 224 A HN 0.789 nan 8.150 nan 0.000 0.455 225 T N -2.786 111.762 114.554 -0.010 0.000 2.929 225 T HA 0.119 4.469 4.350 0.000 0.000 0.271 225 T C 1.483 176.183 174.700 0.000 0.000 1.085 225 T CA 1.321 63.418 62.100 -0.004 0.000 1.125 225 T CB -0.313 68.559 68.868 0.006 0.000 0.874 225 T HN 0.608 nan 8.240 nan 0.000 0.494 226 A N 0.707 123.529 122.820 0.003 0.000 2.275 226 A HA 0.671 4.991 4.320 0.000 0.000 0.212 226 A C 1.233 178.817 177.584 0.000 0.000 1.201 226 A CA 0.226 52.265 52.037 0.004 0.000 0.843 226 A CB -0.617 18.388 19.000 0.008 0.000 0.873 226 A HN 1.342 nan 8.150 nan 0.000 0.492 227 G N -2.800 105.998 108.800 -0.003 0.000 2.497 227 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 227 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 227 G C 0.674 175.571 174.900 -0.006 0.000 1.288 227 G CA -0.237 44.860 45.100 -0.005 0.000 0.899 227 G HN 1.148 nan 8.290 nan 0.000 0.608 228 A N -0.510 122.306 122.820 -0.007 0.000 1.877 228 A HA -0.018 4.302 4.320 0.000 0.000 0.216 228 A C 2.300 179.882 177.584 -0.003 0.000 1.186 228 A CA 2.777 54.809 52.037 -0.007 0.000 0.620 228 A CB -0.515 18.480 19.000 -0.007 0.000 0.822 228 A HN 1.263 nan 8.150 nan 0.000 0.443 229 Q N -0.290 119.509 119.800 -0.001 0.000 2.124 229 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 229 Q C 2.050 178.052 176.000 0.003 0.000 0.977 229 Q CA 1.980 57.784 55.803 0.002 0.000 0.850 229 Q CB -0.587 28.152 28.738 0.002 0.000 0.901 229 Q HN 0.571 nan 8.270 nan 0.000 0.429 230 A N 0.133 122.954 122.820 0.003 0.000 1.902 230 A HA -0.072 4.248 4.320 0.000 0.000 0.217 230 A C 2.262 179.850 177.584 0.007 0.000 1.181 230 A CA 1.831 53.871 52.037 0.005 0.000 0.623 230 A CB -1.118 17.886 19.000 0.006 0.000 0.818 230 A HN 0.497 nan 8.150 nan 0.000 0.443 231 A N -0.357 122.465 122.820 0.003 0.000 1.902 231 A HA -0.017 4.303 4.320 0.000 0.000 0.217 231 A C 2.184 179.771 177.584 0.005 0.000 1.181 231 A CA 1.481 53.519 52.037 0.003 0.000 0.623 231 A CB -0.590 18.406 19.000 -0.007 0.000 0.818 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 L N -0.464 120.761 121.223 0.005 0.000 2.017 232 L HA -0.190 4.150 4.340 0.000 0.000 0.208 232 L C 2.081 178.957 176.870 0.010 0.000 1.073 232 L CA 1.505 56.350 54.840 0.008 0.000 0.745 232 L CB -0.574 41.490 42.059 0.009 0.000 0.894 232 L HN 0.297 nan 8.230 nan 0.000 0.432 233 D N -0.028 120.377 120.400 0.008 0.000 2.144 233 D HA -0.139 4.501 4.640 0.000 0.000 0.200 233 D C 2.207 178.512 176.300 0.008 0.000 0.978 233 D CA 1.379 55.384 54.000 0.008 0.000 0.833 233 D CB -0.085 40.719 40.800 0.007 0.000 0.961 233 D HN 0.321 nan 8.370 nan 0.000 0.470 234 A N 1.106 123.932 122.820 0.010 0.000 1.877 234 A HA -0.040 4.280 4.320 0.000 0.000 0.216 234 A C 2.326 179.917 177.584 0.011 0.000 1.186 234 A CA 2.243 54.287 52.037 0.012 0.000 0.620 234 A CB -0.809 18.201 19.000 0.018 0.000 0.822 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.367 122.460 122.820 0.012 0.000 1.902 235 A HA -0.156 4.165 4.320 0.000 0.000 0.217 235 A C 2.183 179.771 177.584 0.006 0.000 1.181 235 A CA 2.165 54.208 52.037 0.010 0.000 0.623 235 A CB -0.446 18.560 19.000 0.010 0.000 0.818 235 A HN 0.450 nan 8.150 nan 0.000 0.443 236 R N 0.276 120.780 120.500 0.007 0.000 2.081 236 R HA -0.031 4.309 4.340 0.000 0.000 0.235 236 R C 2.109 178.411 176.300 0.003 0.000 1.131 236 R CA 1.917 58.020 56.100 0.006 0.000 0.960 236 R CB -0.916 29.389 30.300 0.008 0.000 0.856 236 R HN 0.396 nan 8.270 nan 0.000 0.436 237 A N -0.393 122.429 122.820 0.004 0.000 1.933 237 A HA -0.084 4.236 4.320 0.000 0.000 0.218 237 A C 2.308 179.892 177.584 0.001 0.000 1.175 237 A CA 1.718 53.757 52.037 0.002 0.000 0.628 237 A CB -0.622 18.380 19.000 0.003 0.000 0.814 237 A HN 0.185 nan 8.150 nan 0.000 0.444 238 V N 0.053 119.968 119.914 0.001 0.000 2.358 238 V HA -0.234 3.886 4.120 0.000 0.000 0.246 238 V C 2.552 178.644 176.094 -0.004 0.000 1.047 238 V CA 1.867 64.167 62.300 -0.001 0.000 1.035 238 V CB -0.767 31.057 31.823 0.001 0.000 0.658 238 V HN 0.567 nan 8.190 nan 0.000 0.452 239 L N -0.198 121.022 121.223 -0.005 0.000 2.046 239 L HA -0.194 4.146 4.340 0.000 0.000 0.208 239 L C 2.265 179.130 176.870 -0.008 0.000 1.077 239 L CA 1.530 56.364 54.840 -0.009 0.000 0.747 239 L CB -0.750 41.302 42.059 -0.012 0.000 0.896 239 L HN 0.316 nan 8.230 nan 0.000 0.432 240 D N 0.151 120.548 120.400 -0.005 0.000 2.309 240 D HA -0.104 4.536 4.640 0.000 0.000 0.212 240 D C 1.914 178.211 176.300 -0.004 0.000 0.968 240 D CA 1.180 55.178 54.000 -0.004 0.000 0.882 240 D CB 0.136 40.935 40.800 -0.002 0.000 0.918 240 D HN 0.325 nan 8.370 nan 0.000 0.503 241 A N -0.205 122.613 122.820 -0.004 0.000 2.251 241 A HA 0.464 4.784 4.320 0.000 0.000 0.209 241 A C 0.995 178.576 177.584 -0.006 0.000 1.187 241 A CA 0.240 52.274 52.037 -0.004 0.000 0.823 241 A CB 0.183 19.180 19.000 -0.004 0.000 0.846 241 A HN 0.137 nan 8.150 nan 0.000 0.486 242 A N 1.270 124.086 122.820 -0.007 0.000 2.330 242 A HA 0.695 5.016 4.320 0.000 0.000 0.327 242 A C -2.642 174.937 177.584 -0.008 0.000 1.155 242 A CA -1.670 50.362 52.037 -0.008 0.000 0.803 242 A CB 0.778 19.772 19.000 -0.010 0.000 1.208 242 A HN 0.217 nan 8.150 nan 0.000 0.477 243 P HA 0.428 nan 4.420 nan 0.000 0.284 243 P C 0.614 177.909 177.300 -0.008 0.000 1.258 243 P CA 0.716 63.812 63.100 -0.007 0.000 0.824 243 P CB 1.309 33.005 31.700 -0.006 0.000 1.038 244 G N 0.629 109.424 108.800 -0.008 0.000 2.258 244 G HA2 -0.178 3.782 3.960 0.000 0.000 0.274 244 G HA3 -0.178 3.782 3.960 0.000 0.000 0.274 244 G C -0.155 174.738 174.900 -0.013 0.000 1.021 244 G CA 0.090 45.184 45.100 -0.009 0.000 0.798 244 G HN 0.509 nan 8.290 nan 0.000 0.507 245 V N 0.473 120.378 119.914 -0.016 0.000 2.284 245 V HA 0.691 4.811 4.120 0.000 0.000 0.274 245 V C 0.642 176.721 176.094 -0.026 0.000 1.023 245 V CA -0.420 61.867 62.300 -0.022 0.000 0.808 245 V CB 1.290 33.100 31.823 -0.023 0.000 1.035 245 V HN 0.998 nan 8.190 nan 0.000 0.445 246 A N 5.365 128.168 122.820 -0.029 0.000 2.415 246 A HA 0.567 4.887 4.320 0.000 0.000 0.309 246 A C 0.022 177.579 177.584 -0.046 0.000 1.356 246 A CA -0.234 51.785 52.037 -0.030 0.000 0.998 246 A CB 0.117 19.102 19.000 -0.025 0.000 1.145 246 A HN 0.614 nan 8.150 nan 0.000 0.545 247 V N 3.755 123.642 119.914 -0.044 0.000 2.479 247 V HA 0.027 4.148 4.120 0.000 0.000 0.281 247 V C 0.629 176.686 176.094 -0.061 0.000 1.031 247 V CA 0.272 62.531 62.300 -0.067 0.000 1.038 247 V CB 0.769 32.564 31.823 -0.046 0.000 0.981 247 V HN 0.909 nan 8.190 nan 0.000 0.478 248 D N 2.907 123.236 120.400 -0.118 0.000 2.216 248 D HA 0.102 4.742 4.640 0.000 0.000 0.208 248 D C -0.039 176.286 176.300 0.041 0.000 0.960 248 D CA 1.314 55.281 54.000 -0.054 0.000 0.861 248 D CB 0.354 41.111 40.800 -0.071 0.000 0.985 248 D HN 0.719 nan 8.370 nan 0.000 0.493 249 Y N -1.535 118.771 120.300 0.010 0.000 2.641 249 Y HA 0.568 5.118 4.550 0.000 0.000 0.333 249 Y C -1.942 173.964 175.900 0.009 0.000 1.174 249 Y CA -1.739 56.368 58.100 0.011 0.000 1.057 249 Y CB 0.908 39.378 38.460 0.017 0.000 1.322 249 Y HN -0.236 nan 8.280 nan 0.000 0.457 250 L N 2.374 123.753 121.223 0.261 0.000 2.555 250 L HA 0.623 4.963 4.340 0.000 0.000 0.264 250 L C -1.744 175.220 176.870 0.156 0.000 0.972 250 L CA -0.219 54.723 54.840 0.170 0.000 0.876 250 L CB 1.670 43.770 42.059 0.068 0.000 1.216 250 L HN 0.830 nan 8.230 nan 0.000 0.415 251 E N 4.230 124.528 120.200 0.163 0.000 2.272 251 E HA 0.467 4.817 4.350 0.000 0.000 0.269 251 E C -1.662 174.959 176.600 0.036 0.000 0.877 251 E CA -1.071 55.371 56.400 0.070 0.000 0.755 251 E CB 3.110 32.820 29.700 0.016 0.000 1.192 251 E HN 0.442 nan 8.360 nan 0.000 0.422 252 L N 3.220 124.450 121.223 0.012 0.000 2.282 252 L HA 0.449 4.789 4.340 0.000 0.000 0.288 252 L C -0.768 176.094 176.870 -0.013 0.000 1.033 252 L CA -0.038 54.798 54.840 -0.006 0.000 0.807 252 L CB 0.424 42.478 42.059 -0.007 0.000 1.209 252 L HN 0.458 nan 8.230 nan 0.000 0.423 253 R N 1.989 122.477 120.500 -0.020 0.000 2.905 253 R HA 0.448 4.788 4.340 0.000 0.000 0.260 253 R C -1.094 175.198 176.300 -0.013 0.000 1.086 253 R CA -0.817 55.273 56.100 -0.016 0.000 0.978 253 R CB 1.148 31.441 30.300 -0.012 0.000 1.215 253 R HN 0.777 nan 8.270 nan 0.000 0.480 254 D N -0.440 119.957 120.400 -0.005 0.000 2.414 254 D HA 0.049 4.690 4.640 0.000 0.000 0.251 254 D C 1.528 177.844 176.300 0.026 0.000 1.252 254 D CA -0.480 53.521 54.000 0.001 0.000 0.999 254 D CB 0.347 41.146 40.800 -0.002 0.000 1.093 254 D HN 0.586 nan 8.370 nan 0.000 0.515 255 I N -3.801 116.792 120.570 0.039 0.000 2.756 255 I HA 0.104 4.274 4.170 0.000 0.000 0.262 255 I C 1.451 177.662 176.117 0.155 0.000 1.225 255 I CA 1.121 62.486 61.300 0.108 0.000 1.472 255 I CB -0.543 37.514 38.000 0.095 0.000 1.094 255 I HN 0.376 nan 8.210 nan 0.000 0.454 256 G N 0.898 109.735 108.800 0.061 0.000 3.189 256 G HA2 0.372 4.332 3.960 0.000 0.000 0.225 256 G HA3 0.372 4.332 3.960 0.000 0.000 0.225 256 G C 0.912 175.811 174.900 -0.003 0.000 1.159 256 G CA -0.257 44.848 45.100 0.009 0.000 0.763 256 G HN 0.470 nan 8.290 nan 0.000 0.549 257 L N -1.329 119.918 121.223 0.041 0.000 4.351 257 L HA -0.166 4.175 4.340 0.000 0.000 0.410 257 L C 1.449 178.305 176.870 -0.023 0.000 1.150 257 L CA -0.085 54.764 54.840 0.015 0.000 0.961 257 L CB -1.876 40.181 42.059 -0.004 0.000 2.130 257 L HN 0.355 nan 8.230 nan 0.000 0.787 258 G N -0.387 108.402 108.800 -0.019 0.000 2.510 258 G HA2 0.555 4.516 3.960 0.000 0.000 0.280 258 G HA3 0.555 4.516 3.960 0.000 0.000 0.280 258 G C -2.538 172.349 174.900 -0.022 0.000 1.386 258 G CA -0.939 44.145 45.100 -0.027 0.000 1.047 258 G HN -0.019 nan 8.290 nan 0.000 0.527 259 P HA 0.156 nan 4.420 nan 0.000 0.268 259 P C -0.208 177.083 177.300 -0.015 0.000 1.204 259 P CA -0.091 62.998 63.100 -0.018 0.000 0.768 259 P CB 0.698 32.388 31.700 -0.017 0.000 0.842 260 M N 6.523 126.114 119.600 -0.014 0.000 2.185 260 M HA 0.379 4.859 4.480 0.000 0.000 0.357 260 M C -2.447 173.846 176.300 -0.012 0.000 1.260 260 M CA -2.074 53.218 55.300 -0.013 0.000 1.124 260 M CB -0.094 32.497 32.600 -0.014 0.000 1.600 260 M HN 0.150 nan 8.290 nan 0.000 0.467 261 P HA 0.207 nan 4.420 nan 0.000 0.274 261 P C -0.132 177.162 177.300 -0.010 0.000 1.246 261 P CA -0.322 62.771 63.100 -0.010 0.000 0.795 261 P CB 0.541 32.235 31.700 -0.010 0.000 1.006 262 L N 0.147 121.364 121.223 -0.009 0.000 2.612 262 L HA 0.177 4.517 4.340 0.000 0.000 0.230 262 L C 0.824 177.689 176.870 -0.009 0.000 1.140 262 L CA 0.462 55.297 54.840 -0.008 0.000 0.896 262 L CB -0.522 41.533 42.059 -0.006 0.000 1.065 262 L HN 0.446 nan 8.230 nan 0.000 0.447 263 N N -0.363 118.330 118.700 -0.010 0.000 2.636 263 N HA 0.416 5.156 4.740 0.000 0.000 0.261 263 N C -0.510 174.993 175.510 -0.012 0.000 1.195 263 N CA 0.597 53.640 53.050 -0.011 0.000 0.902 263 N CB 2.246 40.728 38.487 -0.009 0.000 1.627 263 N HN 0.099 nan 8.380 nan 0.000 0.491 264 G N 0.997 109.788 108.800 -0.014 0.000 2.466 264 G HA2 -0.139 3.821 3.960 0.000 0.000 0.316 264 G HA3 -0.139 3.821 3.960 0.000 0.000 0.316 264 G C -1.270 173.618 174.900 -0.019 0.000 1.270 264 G CA -0.444 44.648 45.100 -0.014 0.000 0.982 264 G HN 0.589 nan 8.290 nan 0.000 0.506 265 S N 0.079 115.769 115.700 -0.017 0.000 2.565 265 S HA 0.717 5.187 4.470 0.000 0.000 0.274 265 S C 0.769 175.356 174.600 -0.022 0.000 1.309 265 S CA 0.603 58.791 58.200 -0.021 0.000 1.043 265 S CB 1.190 64.383 63.200 -0.013 0.000 0.939 265 S HN 1.855 nan 8.310 nan 0.000 0.504 266 G N 1.125 109.903 108.800 -0.036 0.000 2.749 266 G HA2 0.692 4.652 3.960 0.000 0.000 0.300 266 G HA3 0.692 4.652 3.960 0.000 0.000 0.300 266 G C -1.685 173.165 174.900 -0.083 0.000 1.352 266 G CA -0.802 44.272 45.100 -0.042 0.000 0.789 266 G HN 0.518 nan 8.290 nan 0.000 0.509 267 R N -1.042 119.397 120.500 -0.102 0.000 2.574 267 R HA 0.665 5.005 4.340 0.000 0.000 0.288 267 R C -1.732 174.496 176.300 -0.120 0.000 1.004 267 R CA -0.661 55.323 56.100 -0.193 0.000 0.895 267 R CB 1.711 31.790 30.300 -0.368 0.000 1.191 267 R HN 0.558 nan 8.270 nan 0.000 0.444 268 L N 5.115 126.273 121.223 -0.108 0.000 2.296 268 L HA 0.633 4.973 4.340 0.000 0.000 0.286 268 L C -1.774 175.083 176.870 -0.021 0.000 1.023 268 L CA -0.385 54.430 54.840 -0.042 0.000 0.812 268 L CB 1.301 43.342 42.059 -0.030 0.000 1.223 268 L HN 0.607 nan 8.230 nan 0.000 0.421 269 L N 5.868 127.123 121.223 0.053 0.000 2.362 269 L HA 0.817 5.157 4.340 0.000 0.000 0.271 269 L C -0.560 176.447 176.870 0.228 0.000 1.002 269 L CA -0.634 54.294 54.840 0.146 0.000 0.818 269 L CB 1.955 44.143 42.059 0.216 0.000 1.298 269 L HN 0.436 nan 8.230 nan 0.000 0.420 270 V N 1.377 121.370 119.914 0.131 0.000 3.007 270 V HA 0.979 5.099 4.120 0.000 0.000 0.311 270 V C -1.362 174.548 176.094 -0.306 0.000 1.120 270 V CA -0.245 62.022 62.300 -0.056 0.000 0.980 270 V CB 2.135 33.931 31.823 -0.046 0.000 1.033 270 V HN 0.921 nan 8.190 nan 0.000 0.429 271 A N 4.189 126.605 122.820 -0.674 0.000 2.455 271 A HA 1.048 5.368 4.320 0.000 0.000 0.300 271 A C -0.671 176.686 177.584 -0.379 0.000 1.040 271 A CA 0.017 51.698 52.037 -0.593 0.000 0.697 271 A CB 1.817 20.240 19.000 -0.961 0.000 1.265 271 A HN 2.221 nan 8.150 nan 0.000 0.407 272 A N 1.827 124.521 122.820 -0.209 0.000 2.572 272 A HA 0.839 5.159 4.320 0.000 0.000 0.295 272 A C -0.785 176.747 177.584 -0.086 0.000 1.072 272 A CA -0.716 51.241 52.037 -0.133 0.000 0.691 272 A CB 1.310 20.251 19.000 -0.098 0.000 1.291 272 A HN 0.796 nan 8.150 nan 0.000 0.404 273 R N 0.315 120.777 120.500 -0.063 0.000 2.338 273 R HA 0.596 4.936 4.340 0.000 0.000 0.317 273 R C -1.663 174.619 176.300 -0.031 0.000 0.968 273 R CA -0.572 55.502 56.100 -0.043 0.000 0.849 273 R CB 1.344 31.621 30.300 -0.038 0.000 1.128 273 R HN 0.443 nan 8.270 nan 0.000 0.448 274 L N 3.100 124.311 121.223 -0.021 0.000 2.324 274 L HA 0.378 4.718 4.340 0.000 0.000 0.274 274 L C 0.912 177.777 176.870 -0.008 0.000 1.012 274 L CA 0.320 55.152 54.840 -0.012 0.000 0.859 274 L CB 1.435 43.490 42.059 -0.006 0.000 1.224 274 L HN 0.974 nan 8.230 nan 0.000 0.429 275 G N 2.483 111.276 108.800 -0.011 0.000 2.543 275 G HA2 -0.376 3.584 3.960 0.000 0.000 0.286 275 G HA3 -0.376 3.584 3.960 0.000 0.000 0.286 275 G C 0.697 175.585 174.900 -0.021 0.000 1.153 275 G CA 0.469 45.562 45.100 -0.012 0.000 0.968 275 G HN 0.677 nan 8.290 nan 0.000 0.544 276 T N -1.702 112.835 114.554 -0.028 0.000 3.145 276 T HA 0.513 4.863 4.350 0.000 0.000 0.255 276 T C 0.596 175.265 174.700 -0.052 0.000 1.039 276 T CA 1.240 63.313 62.100 -0.046 0.000 0.928 276 T CB 0.254 69.081 68.868 -0.067 0.000 1.029 276 T HN 0.804 nan 8.240 nan 0.000 0.554 277 T N 2.523 117.061 114.554 -0.027 0.000 2.771 277 T HA 0.460 4.810 4.350 0.000 0.000 0.281 277 T C -0.439 174.256 174.700 -0.008 0.000 0.982 277 T CA -0.742 61.354 62.100 -0.006 0.000 0.978 277 T CB 1.924 70.823 68.868 0.051 0.000 0.930 277 T HN 0.235 nan 8.240 nan 0.000 0.447 278 R N 3.781 124.273 120.500 -0.013 0.000 2.229 278 R HA 0.549 4.889 4.340 0.000 0.000 0.328 278 R C -1.004 175.286 176.300 -0.016 0.000 1.009 278 R CA -0.504 55.579 56.100 -0.028 0.000 0.864 278 R CB 0.328 30.603 30.300 -0.041 0.000 1.085 278 R HN 0.586 nan 8.270 nan 0.000 0.453 279 L N 5.824 127.029 121.223 -0.031 0.000 2.334 279 L HA 0.592 4.932 4.340 0.000 0.000 0.273 279 L C -0.573 176.270 176.870 -0.045 0.000 1.013 279 L CA -1.019 53.808 54.840 -0.022 0.000 0.816 279 L CB 1.806 43.853 42.059 -0.020 0.000 1.278 279 L HN 0.485 nan 8.230 nan 0.000 0.431 280 L N 1.215 122.429 121.223 -0.015 0.000 2.371 280 L HA 0.715 5.055 4.340 0.000 0.000 0.262 280 L C -1.291 175.590 176.870 0.018 0.000 1.006 280 L CA -0.634 54.202 54.840 -0.006 0.000 0.818 280 L CB 2.371 44.461 42.059 0.052 0.000 1.354 280 L HN 0.507 nan 8.230 nan 0.000 0.415 281 D N 0.452 120.867 120.400 0.026 0.000 2.622 281 D HA 0.481 5.121 4.640 0.000 0.000 0.255 281 D C -1.886 174.441 176.300 0.045 0.000 1.246 281 D CA -0.297 53.724 54.000 0.034 0.000 0.795 281 D CB 2.717 43.522 40.800 0.010 0.000 1.369 281 D HN 0.730 nan 8.370 nan 0.000 0.425 282 N N 0.080 118.795 118.700 0.025 0.000 2.961 282 N HA 0.640 5.381 4.740 0.000 0.000 0.245 282 N C -1.782 173.690 175.510 -0.064 0.000 1.404 282 N CA -0.765 52.273 53.050 -0.020 0.000 0.880 282 N CB 1.644 40.112 38.487 -0.032 0.000 1.461 282 N HN 0.411 nan 8.380 nan 0.000 0.510 283 I N -0.330 120.171 120.570 -0.114 0.000 2.918 283 I HA 0.728 4.899 4.170 0.000 0.000 0.301 283 I C -0.958 175.065 176.117 -0.156 0.000 1.312 283 I CA -1.099 60.136 61.300 -0.108 0.000 1.007 283 I CB 2.100 40.067 38.000 -0.054 0.000 1.281 283 I HN 0.968 nan 8.210 nan 0.000 0.440 284 A N 6.792 129.532 122.820 -0.133 0.000 2.425 284 A HA 0.599 4.919 4.320 0.000 0.000 0.249 284 A C -0.725 176.798 177.584 -0.102 0.000 1.084 284 A CA 0.076 52.038 52.037 -0.125 0.000 0.781 284 A CB 0.146 19.098 19.000 -0.079 0.000 1.019 284 A HN 0.469 nan 8.150 nan 0.000 0.490 285 I N 1.801 122.315 120.570 -0.093 0.000 2.533 285 I HA 0.348 4.518 4.170 0.000 0.000 0.290 285 I C -0.779 175.298 176.117 -0.067 0.000 1.056 285 I CA -0.502 60.749 61.300 -0.081 0.000 1.057 285 I CB 1.987 39.946 38.000 -0.068 0.000 1.240 285 I HN 0.591 nan 8.210 nan 0.000 0.423 286 E N 5.903 126.061 120.200 -0.069 0.000 2.129 286 E HA 0.428 4.778 4.350 0.000 0.000 0.268 286 E C -0.503 176.070 176.600 -0.045 0.000 0.900 286 E CA -0.743 55.626 56.400 -0.052 0.000 0.755 286 E CB 2.412 32.081 29.700 -0.052 0.000 1.117 286 E HN 0.278 nan 8.360 nan 0.000 0.410 287 I N 2.219 122.770 120.570 -0.033 0.000 2.352 287 I HA 0.389 4.559 4.170 0.000 0.000 0.290 287 I C 1.148 177.253 176.117 -0.020 0.000 1.036 287 I CA 0.477 61.761 61.300 -0.026 0.000 1.336 287 I CB -0.008 37.980 38.000 -0.021 0.000 1.407 287 I HN 0.631 nan 8.210 nan 0.000 0.497 288 G N 0.000 108.789 108.800 -0.018 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925