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 2buf_1_K DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHXXXXXRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTX XXXXXXXXXX DATA SEQUENCE XXXXXXXVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 L N 2.713 123.934 121.223 -0.005 0.000 2.319 3 L HA 0.905 5.245 4.340 -0.000 0.000 0.267 3 L C 0.802 177.669 176.870 -0.005 0.000 1.011 3 L CA 0.009 54.846 54.840 -0.006 0.000 0.818 3 L CB 2.105 44.159 42.059 -0.007 0.000 1.316 3 L HN 0.841 nan 8.230 nan 0.000 0.432 4 S N 2.979 118.676 115.700 -0.004 0.000 3.769 4 S HA 0.443 4.913 4.470 -0.000 0.000 0.183 4 S C 1.076 175.674 174.600 -0.004 0.000 0.903 4 S CA 0.109 58.307 58.200 -0.004 0.000 1.413 4 S CB 0.035 63.233 63.200 -0.003 0.000 0.753 4 S HN 0.753 nan 8.310 nan 0.000 0.773 5 R N 1.191 121.689 120.500 -0.004 0.000 0.815 5 R HA 0.279 4.619 4.340 -0.000 0.000 0.063 5 R C 1.245 177.543 176.300 -0.004 0.000 0.638 5 R CA 0.845 56.942 56.100 -0.004 0.000 2.117 5 R CB -1.387 28.912 30.300 -0.003 0.000 0.568 5 R HN 0.455 nan 8.270 nan 0.000 0.775 6 D N -0.062 120.336 120.400 -0.004 0.000 2.403 6 D HA -0.098 4.542 4.640 -0.000 0.000 0.227 6 D C 0.857 177.154 176.300 -0.006 0.000 0.995 6 D CA 0.761 54.758 54.000 -0.005 0.000 0.928 6 D CB -0.141 40.656 40.800 -0.004 0.000 0.887 6 D HN 0.319 nan 8.370 nan 0.000 0.529 7 D N -0.805 119.591 120.400 -0.005 0.000 2.213 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 7 D C 1.955 178.250 176.300 -0.007 0.000 0.961 7 D CA 0.742 54.739 54.000 -0.006 0.000 0.853 7 D CB -0.003 40.793 40.800 -0.006 0.000 0.967 7 D HN 0.270 nan 8.370 nan 0.000 0.496 8 A N 1.278 124.094 122.820 -0.007 0.000 1.972 8 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 8 A C 2.277 179.855 177.584 -0.009 0.000 1.169 8 A CA 1.812 53.845 52.037 -0.008 0.000 0.635 8 A CB -0.456 18.540 19.000 -0.007 0.000 0.810 8 A HN 0.219 nan 8.150 nan 0.000 0.446 9 A N -1.049 121.766 122.820 -0.008 0.000 2.070 9 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 9 A C 2.099 179.677 177.584 -0.010 0.000 1.159 9 A CA 1.688 53.720 52.037 -0.008 0.000 0.656 9 A CB -0.368 18.627 19.000 -0.007 0.000 0.800 9 A HN 0.690 nan 8.150 nan 0.000 0.453 10 Q N -0.603 119.191 119.800 -0.010 0.000 2.226 10 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 10 Q C 1.870 177.861 176.000 -0.015 0.000 0.945 10 Q CA 1.086 56.881 55.803 -0.012 0.000 0.861 10 Q CB -0.005 28.727 28.738 -0.011 0.000 0.953 10 Q HN 0.375 nan 8.270 nan 0.000 0.490 11 V N 1.606 121.512 119.914 -0.013 0.000 2.252 11 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 11 V C 2.455 178.538 176.094 -0.018 0.000 1.056 11 V CA 2.017 64.309 62.300 -0.014 0.000 1.022 11 V CB -1.308 30.508 31.823 -0.012 0.000 0.641 11 V HN 0.517 nan 8.190 nan 0.000 0.445 12 A N -0.460 122.350 122.820 -0.016 0.000 1.859 12 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 12 A C 2.334 179.905 177.584 -0.021 0.000 1.209 12 A CA 2.476 54.502 52.037 -0.017 0.000 0.639 12 A CB -0.679 18.313 19.000 -0.013 0.000 0.835 12 A HN 0.480 nan 8.150 nan 0.000 0.450 13 K N -0.764 119.624 120.400 -0.019 0.000 2.281 13 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 13 K C 1.830 178.412 176.600 -0.029 0.000 1.046 13 K CA 1.383 57.657 56.287 -0.021 0.000 0.938 13 K CB -0.221 32.269 32.500 -0.017 0.000 0.737 13 K HN 0.376 nan 8.250 nan 0.000 0.458 14 V N 0.865 120.760 119.914 -0.032 0.000 2.374 14 V HA -0.129 3.991 4.120 -0.000 0.000 0.241 14 V C 2.063 178.120 176.094 -0.060 0.000 1.034 14 V CA 0.951 63.225 62.300 -0.044 0.000 1.037 14 V CB -0.155 31.649 31.823 -0.032 0.000 0.682 14 V HN 0.258 nan 8.190 nan 0.000 0.463 15 L N -0.078 121.115 121.223 -0.049 0.000 2.456 15 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 15 L C 2.391 179.220 176.870 -0.068 0.000 1.148 15 L CA 1.058 55.861 54.840 -0.061 0.000 0.825 15 L CB -0.238 41.798 42.059 -0.039 0.000 0.937 15 L HN 0.311 nan 8.230 nan 0.000 0.450 16 S N -0.795 114.874 115.700 -0.052 0.000 2.478 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 16 S C 1.624 176.200 174.600 -0.040 0.000 1.008 16 S CA 0.450 58.626 58.200 -0.040 0.000 0.928 16 S CB 0.172 63.356 63.200 -0.027 0.000 0.781 16 S HN 0.476 nan 8.310 nan 0.000 0.518 17 E N 1.226 121.390 120.200 -0.060 0.000 2.021 17 E HA 0.069 4.419 4.350 -0.000 0.000 0.189 17 E C 1.953 178.519 176.600 -0.057 0.000 0.980 17 E CA 0.977 57.343 56.400 -0.057 0.000 0.803 17 E CB -0.206 29.437 29.700 -0.094 0.000 0.766 17 E HN 0.427 nan 8.360 nan 0.000 0.449 18 A N 1.348 124.044 122.820 -0.207 0.000 2.238 18 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 18 A C 1.906 179.430 177.584 -0.099 0.000 1.177 18 A CA -0.034 51.822 52.037 -0.301 0.000 0.804 18 A CB -0.347 18.232 19.000 -0.701 0.000 0.823 18 A HN 0.176 nan 8.150 nan 0.000 0.482 19 L N 0.835 122.009 121.223 -0.081 0.000 2.064 19 L HA -0.144 4.196 4.340 -0.000 0.000 0.216 19 L C -0.768 176.085 176.870 -0.028 0.000 1.077 19 L CA 2.708 57.504 54.840 -0.073 0.000 0.766 19 L CB -1.349 40.685 42.059 -0.043 0.000 0.890 19 L HN 0.172 nan 8.230 nan 0.000 0.435 20 P HA -0.162 nan 4.420 nan 0.000 0.214 20 P C 1.312 178.582 177.300 -0.051 0.000 1.162 20 P CA 1.628 64.713 63.100 -0.026 0.000 0.879 20 P CB -0.203 31.444 31.700 -0.088 0.000 0.786 21 Y N -0.494 119.699 120.300 -0.180 0.000 2.114 21 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 21 Y C 2.393 178.125 175.900 -0.280 0.000 1.165 21 Y CA 0.909 58.874 58.100 -0.225 0.000 1.148 21 Y CB -1.861 36.433 38.460 -0.276 0.000 0.972 21 Y HN -0.089 nan 8.280 nan 0.000 0.504 22 I N -0.308 120.148 120.570 -0.191 0.000 2.091 22 I HA -0.377 3.792 4.170 -0.000 0.000 0.239 22 I C 2.769 178.872 176.117 -0.022 0.000 1.061 22 I CA 1.710 62.876 61.300 -0.223 0.000 1.317 22 I CB -0.528 37.307 38.000 -0.275 0.000 1.031 22 I HN 0.178 nan 8.210 nan 0.000 0.401 23 R N 1.021 121.511 120.500 -0.017 0.000 2.105 23 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 23 R C 2.441 178.789 176.300 0.080 0.000 1.135 23 R CA 1.527 57.643 56.100 0.026 0.000 0.967 23 R CB -0.407 29.894 30.300 0.002 0.000 0.861 23 R HN 0.343 nan 8.270 nan 0.000 0.442 24 R N -0.349 120.202 120.500 0.084 0.000 2.133 24 R HA -0.177 4.163 4.340 -0.000 0.000 0.247 24 R C 1.766 178.305 176.300 0.398 0.000 1.151 24 R CA 1.815 58.028 56.100 0.188 0.000 0.971 24 R CB -0.346 30.057 30.300 0.171 0.000 0.866 24 R HN 0.292 nan 8.270 nan 0.000 0.447 25 F N 0.086 120.071 119.950 0.058 0.000 2.743 25 F HA 0.044 4.571 4.527 -0.000 0.000 0.297 25 F C 1.234 177.059 175.800 0.041 0.000 1.131 25 F CA -0.601 57.435 58.000 0.060 0.000 1.426 25 F CB 0.612 39.670 39.000 0.098 0.000 1.116 25 F HN -0.167 nan 8.300 nan 0.000 0.583 26 V N 0.878 120.909 119.914 0.195 0.000 3.224 26 V HA -0.128 3.992 4.120 -0.000 0.000 0.295 26 V C 1.602 177.731 176.094 0.057 0.000 1.187 26 V CA 0.989 63.352 62.300 0.106 0.000 1.301 26 V CB -1.854 30.014 31.823 0.075 0.000 1.018 26 V HN 0.419 nan 8.190 nan 0.000 0.432 27 G N 1.633 110.457 108.800 0.040 0.000 2.648 27 G HA2 0.111 4.071 3.960 -0.000 0.000 0.217 27 G HA3 0.111 4.071 3.960 -0.000 0.000 0.217 27 G C 0.932 175.827 174.900 -0.008 0.000 1.386 27 G CA 0.832 45.932 45.100 0.000 0.000 0.920 27 G HN 0.591 nan 8.290 nan 0.000 0.540 28 K N -1.507 118.877 120.400 -0.026 0.000 3.157 28 K HA 0.339 4.659 4.320 -0.000 0.000 0.309 28 K C -0.216 176.369 176.600 -0.025 0.000 1.183 28 K CA 0.102 56.375 56.287 -0.023 0.000 1.198 28 K CB -0.121 32.363 32.500 -0.027 0.000 3.317 28 K HN 0.346 nan 8.250 nan 0.000 1.071 29 T N 0.314 114.846 114.554 -0.036 0.000 2.895 29 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 29 T C -0.490 174.179 174.700 -0.052 0.000 1.014 29 T CA -0.827 61.254 62.100 -0.033 0.000 1.037 29 T CB 0.906 69.761 68.868 -0.021 0.000 1.006 29 T HN 0.289 nan 8.240 nan 0.000 0.468 30 L N 2.957 124.156 121.223 -0.040 0.000 2.372 30 L HA 0.490 4.830 4.340 -0.000 0.000 0.274 30 L C -0.588 176.268 176.870 -0.023 0.000 0.988 30 L CA -1.250 53.560 54.840 -0.049 0.000 0.833 30 L CB 2.234 44.270 42.059 -0.039 0.000 1.236 30 L HN 0.536 nan 8.230 nan 0.000 0.410 31 V N 5.111 125.012 119.914 -0.022 0.000 2.432 31 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 31 V C 0.215 176.326 176.094 0.028 0.000 1.046 31 V CA -0.005 62.297 62.300 0.004 0.000 0.945 31 V CB 0.969 32.791 31.823 -0.002 0.000 0.992 31 V HN 0.475 nan 8.190 nan 0.000 0.471 32 I N 5.403 126.017 120.570 0.073 0.000 2.382 32 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 32 I C 0.038 176.277 176.117 0.203 0.000 1.007 32 I CA -0.664 60.724 61.300 0.147 0.000 1.142 32 I CB 1.469 39.590 38.000 0.202 0.000 1.289 32 I HN 0.407 nan 8.210 nan 0.000 0.453 33 K N 7.158 127.654 120.400 0.160 0.000 2.227 33 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 33 K C -1.162 175.544 176.600 0.176 0.000 1.041 33 K CA -0.434 55.939 56.287 0.143 0.000 0.905 33 K CB 0.899 33.441 32.500 0.070 0.000 1.068 33 K HN 0.591 nan 8.250 nan 0.000 0.470 34 Y N 2.232 122.527 120.300 -0.008 0.000 2.537 34 Y HA 0.222 4.772 4.550 -0.000 0.000 0.339 34 Y C 0.445 176.264 175.900 -0.135 0.000 1.066 34 Y CA -0.143 57.835 58.100 -0.202 0.000 1.357 34 Y CB 0.576 38.889 38.460 -0.244 0.000 1.175 34 Y HN 0.722 nan 8.280 nan 0.000 0.525 35 G N 3.202 111.780 108.800 -0.370 0.000 3.405 35 G HA2 0.470 4.430 3.960 -0.000 0.000 0.318 35 G HA3 0.470 4.430 3.960 -0.000 0.000 0.318 35 G C 0.066 174.695 174.900 -0.451 0.000 1.597 35 G CA -0.080 44.802 45.100 -0.364 0.000 1.022 35 G HN 0.997 nan 8.290 nan 0.000 0.506 36 G N 0.900 109.252 108.800 -0.745 0.000 4.495 36 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.223 36 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.223 36 G C 0.283 174.867 174.900 -0.527 0.000 0.843 36 G CA 0.125 44.932 45.100 -0.489 0.000 1.235 36 G HN 0.596 nan 8.290 nan 0.000 0.745 37 N N 0.316 118.582 118.700 -0.723 0.000 2.250 37 N HA 0.210 4.950 4.740 -0.000 0.000 0.190 37 N C 2.426 177.835 175.510 -0.169 0.000 1.116 37 N CA 0.999 53.869 53.050 -0.300 0.000 0.881 37 N CB 0.065 38.449 38.487 -0.171 0.000 1.006 37 N HN 0.290 nan 8.380 nan 0.000 0.491 38 A N 1.567 124.258 122.820 -0.215 0.000 1.968 38 A HA -0.278 4.042 4.320 -0.000 0.000 0.227 38 A C 1.943 179.484 177.584 -0.073 0.000 1.381 38 A CA 2.216 54.177 52.037 -0.126 0.000 0.697 38 A CB -0.539 18.390 19.000 -0.120 0.000 0.836 38 A HN 0.495 nan 8.150 nan 0.000 0.497 39 M N -3.499 116.066 119.600 -0.059 0.000 2.449 39 M HA 0.168 4.648 4.480 -0.000 0.000 0.262 39 M C -0.122 176.169 176.300 -0.015 0.000 1.152 39 M CA 0.665 55.947 55.300 -0.031 0.000 1.104 39 M CB 0.474 33.059 32.600 -0.026 0.000 1.416 39 M HN 0.427 nan 8.290 nan 0.000 0.519 40 E N 1.202 121.398 120.200 -0.008 0.000 2.372 40 E HA -0.117 4.233 4.350 -0.000 0.000 0.254 40 E C -0.068 176.546 176.600 0.024 0.000 1.102 40 E CA 0.211 56.623 56.400 0.020 0.000 0.740 40 E CB -1.661 28.047 29.700 0.014 0.000 1.292 40 E HN 0.464 nan 8.360 nan 0.000 0.394 41 S N 0.276 115.991 115.700 0.026 0.000 2.560 41 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 41 S C 1.162 175.785 174.600 0.039 0.000 1.327 41 S CA -0.291 57.925 58.200 0.027 0.000 1.055 41 S CB 1.031 64.247 63.200 0.028 0.000 0.868 41 S HN 0.245 nan 8.310 nan 0.000 0.506 42 E N 2.673 122.892 120.200 0.031 0.000 2.516 42 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 42 E C 1.104 177.730 176.600 0.043 0.000 1.069 42 E CA 0.660 57.078 56.400 0.031 0.000 0.876 42 E CB 0.094 29.806 29.700 0.020 0.000 0.843 42 E HN 0.803 nan 8.360 nan 0.000 0.530 43 E N -0.752 119.480 120.200 0.052 0.000 2.290 43 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 43 E C 1.692 178.345 176.600 0.089 0.000 0.948 43 E CA -0.196 56.244 56.400 0.066 0.000 0.895 43 E CB 0.237 29.970 29.700 0.055 0.000 0.865 43 E HN 0.013 nan 8.360 nan 0.000 0.486 44 L N 1.852 123.128 121.223 0.089 0.000 2.012 44 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 44 L C 1.904 178.875 176.870 0.168 0.000 1.073 44 L CA 1.843 56.756 54.840 0.123 0.000 0.748 44 L CB -0.101 42.020 42.059 0.103 0.000 0.891 44 L HN -0.041 nan 8.230 nan 0.000 0.431 45 K N -1.300 119.178 120.400 0.130 0.000 2.076 45 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 45 K C 2.061 178.718 176.600 0.095 0.000 1.051 45 K CA 1.068 57.401 56.287 0.078 0.000 0.949 45 K CB -0.316 32.202 32.500 0.030 0.000 0.726 45 K HN 0.337 nan 8.250 nan 0.000 0.443 46 A N 1.882 124.749 122.820 0.079 0.000 1.858 46 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 46 A C 2.472 180.152 177.584 0.161 0.000 1.190 46 A CA 2.033 54.117 52.037 0.079 0.000 0.617 46 A CB -1.420 17.627 19.000 0.079 0.000 0.827 46 A HN 0.391 nan 8.150 nan 0.000 0.443 47 G N -0.968 107.925 108.800 0.155 0.000 2.545 47 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 47 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 47 G C 1.482 176.473 174.900 0.152 0.000 1.218 47 G CA 1.273 46.458 45.100 0.141 0.000 0.787 47 G HN 0.579 nan 8.290 nan 0.000 0.571 48 F N 2.607 122.571 119.950 0.024 0.000 2.236 48 F HA -0.058 4.469 4.527 -0.000 0.000 0.302 48 F C 2.635 178.420 175.800 -0.025 0.000 1.073 48 F CA 1.298 59.297 58.000 -0.003 0.000 1.336 48 F CB -0.049 38.938 39.000 -0.023 0.000 1.040 48 F HN 0.235 nan 8.300 nan 0.000 0.507 49 A N 1.438 124.300 122.820 0.070 0.000 1.854 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 49 A C 2.315 179.913 177.584 0.024 0.000 1.192 49 A CA 1.413 53.447 52.037 -0.006 0.000 0.611 49 A CB -0.753 18.263 19.000 0.026 0.000 0.832 49 A HN 0.559 nan 8.150 nan 0.000 0.442 50 R N -0.461 120.139 120.500 0.166 0.000 2.115 50 R HA -0.109 4.230 4.340 -0.000 0.000 0.230 50 R C 1.115 177.384 176.300 -0.052 0.000 1.111 50 R CA 1.600 57.754 56.100 0.090 0.000 0.976 50 R CB -0.680 29.599 30.300 -0.035 0.000 0.870 50 R HN 0.313 nan 8.270 nan 0.000 0.445 51 D N 1.211 121.553 120.400 -0.096 0.000 2.092 51 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 51 D C 2.064 178.252 176.300 -0.187 0.000 0.994 51 D CA 1.650 55.557 54.000 -0.155 0.000 0.828 51 D CB -0.185 40.508 40.800 -0.179 0.000 0.963 51 D HN 0.120 nan 8.370 nan 0.000 0.450 52 V N 0.916 120.662 119.914 -0.279 0.000 2.720 52 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 52 V C 2.451 178.474 176.094 -0.118 0.000 1.082 52 V CA 0.807 62.958 62.300 -0.247 0.000 1.101 52 V CB -0.172 31.430 31.823 -0.368 0.000 0.693 52 V HN 0.050 nan 8.190 nan 0.000 0.479 53 V N -1.086 118.781 119.914 -0.078 0.000 2.535 53 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 53 V C 2.192 178.272 176.094 -0.024 0.000 1.045 53 V CA 1.087 63.371 62.300 -0.027 0.000 1.058 53 V CB -0.231 31.599 31.823 0.012 0.000 0.689 53 V HN 0.398 nan 8.190 nan 0.000 0.461 54 L N -0.609 120.592 121.223 -0.036 0.000 2.027 54 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 54 L C 2.389 179.269 176.870 0.016 0.000 1.074 54 L CA 2.010 56.845 54.840 -0.009 0.000 0.745 54 L CB -0.542 41.505 42.059 -0.020 0.000 0.898 54 L HN 0.206 nan 8.230 nan 0.000 0.433 55 M N -1.054 118.541 119.600 -0.009 0.000 2.143 55 M HA -0.301 4.179 4.480 -0.000 0.000 0.258 55 M C 2.185 178.506 176.300 0.034 0.000 1.071 55 M CA 1.877 57.193 55.300 0.026 0.000 1.088 55 M CB -0.285 32.308 32.600 -0.011 0.000 1.360 55 M HN 0.109 nan 8.290 nan 0.000 0.404 56 K N 0.822 121.226 120.400 0.006 0.000 1.973 56 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 56 K C 1.790 178.398 176.600 0.013 0.000 1.047 56 K CA 2.053 58.342 56.287 0.004 0.000 0.937 56 K CB -0.701 31.795 32.500 -0.007 0.000 0.721 56 K HN 0.215 nan 8.250 nan 0.000 0.440 57 A N 0.201 123.029 122.820 0.014 0.000 2.024 57 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 57 A C 2.149 179.752 177.584 0.031 0.000 1.164 57 A CA 1.699 53.746 52.037 0.016 0.000 0.643 57 A CB -0.556 18.452 19.000 0.014 0.000 0.806 57 A HN 0.193 nan 8.150 nan 0.000 0.451 58 V N -0.878 119.069 119.914 0.055 0.000 3.623 58 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 58 V C 1.633 177.768 176.094 0.069 0.000 1.248 58 V CA 1.091 63.437 62.300 0.075 0.000 1.156 58 V CB -0.663 31.244 31.823 0.140 0.000 0.870 58 V HN 1.093 nan 8.190 nan 0.000 0.453 59 G N 0.789 109.618 108.800 0.048 0.000 2.132 59 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 59 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 59 G C 0.005 174.934 174.900 0.048 0.000 0.989 59 G CA 0.142 45.265 45.100 0.039 0.000 0.676 59 G HN 0.505 nan 8.290 nan 0.000 0.522 60 I N 0.442 121.048 120.570 0.060 0.000 2.392 60 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 60 I C -0.456 175.677 176.117 0.025 0.000 0.985 60 I CA -1.195 60.141 61.300 0.060 0.000 1.221 60 I CB 1.405 39.470 38.000 0.108 0.000 1.366 60 I HN -0.099 nan 8.210 nan 0.000 0.467 61 N N 6.765 125.471 118.700 0.011 0.000 2.719 61 N HA 0.298 5.038 4.740 -0.000 0.000 0.243 61 N C -2.578 172.931 175.510 -0.002 0.000 1.104 61 N CA -1.586 51.465 53.050 0.001 0.000 0.981 61 N CB 0.145 38.630 38.487 -0.003 0.000 1.290 61 N HN 0.276 nan 8.380 nan 0.000 0.513 62 P HA 0.185 nan 4.420 nan 0.000 0.275 62 P C -0.492 176.808 177.300 0.001 0.000 1.228 62 P CA -0.292 62.799 63.100 -0.015 0.000 0.786 62 P CB 1.091 32.762 31.700 -0.048 0.000 0.927 63 V N 3.552 123.471 119.914 0.010 0.000 2.445 63 V HA 0.172 4.292 4.120 -0.000 0.000 0.283 63 V C -0.123 175.998 176.094 0.044 0.000 1.014 63 V CA -0.644 61.671 62.300 0.025 0.000 0.852 63 V CB 1.699 33.533 31.823 0.017 0.000 1.021 63 V HN 0.210 nan 8.190 nan 0.000 0.435 64 V N 4.853 124.807 119.914 0.067 0.000 2.509 64 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 64 V C 0.060 176.208 176.094 0.090 0.000 1.047 64 V CA -0.498 61.878 62.300 0.128 0.000 0.952 64 V CB 1.843 33.787 31.823 0.201 0.000 0.988 64 V HN 0.539 nan 8.190 nan 0.000 0.469 65 V N 4.627 124.595 119.914 0.089 0.000 2.588 65 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 65 V C -0.603 175.514 176.094 0.038 0.000 1.042 65 V CA -0.528 61.752 62.300 -0.033 0.000 0.877 65 V CB 1.886 33.694 31.823 -0.025 0.000 0.996 65 V HN 1.197 nan 8.190 nan 0.000 0.425 66 H N 2.208 121.345 119.070 0.111 0.000 2.855 66 H HA 0.935 5.491 4.556 -0.000 0.000 0.363 66 H C 0.034 175.414 175.328 0.087 0.000 1.185 66 H CA -0.341 55.791 56.048 0.140 0.000 1.174 66 H CB 1.705 31.562 29.762 0.159 0.000 1.857 66 H HN 0.709 nan 8.280 nan 0.000 0.565 67 G N -1.875 107.106 108.800 0.300 0.000 2.971 67 G HA2 0.524 4.484 3.960 -0.000 0.000 0.235 67 G HA3 0.524 4.484 3.960 -0.000 0.000 0.235 67 G C -0.331 174.682 174.900 0.189 0.000 1.351 67 G CA -1.108 44.098 45.100 0.177 0.000 1.039 67 G HN 1.231 nan 8.290 nan 0.000 0.563 68 G N -1.498 107.356 108.800 0.089 0.000 4.809 68 G HA2 0.465 4.425 3.960 -0.000 0.000 0.225 68 G HA3 0.465 4.425 3.960 -0.000 0.000 0.225 68 G C 0.651 175.564 174.900 0.022 0.000 1.929 68 G CA 0.858 45.990 45.100 0.053 0.000 0.616 68 G HN 1.068 nan 8.290 nan 0.000 0.286 69 G N 1.631 110.432 108.800 0.002 0.000 2.453 69 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.215 69 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.215 69 G C 0.123 175.017 174.900 -0.010 0.000 1.201 69 G CA 1.458 46.554 45.100 -0.007 0.000 0.784 69 G HN 0.448 nan 8.290 nan 0.000 0.545 70 P HA -0.084 nan 4.420 nan 0.000 0.211 70 P C 1.891 179.185 177.300 -0.011 0.000 1.179 70 P CA 1.422 64.513 63.100 -0.015 0.000 0.910 70 P CB -0.106 31.584 31.700 -0.017 0.000 0.785 71 Q N -0.819 118.976 119.800 -0.008 0.000 2.135 71 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 71 Q C 2.194 178.190 176.000 -0.007 0.000 0.981 71 Q CA 1.372 57.170 55.803 -0.009 0.000 0.856 71 Q CB -0.930 27.801 28.738 -0.012 0.000 0.902 71 Q HN 0.277 nan 8.270 nan 0.000 0.425 72 I N -0.180 120.388 120.570 -0.003 0.000 2.202 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 72 I C 2.228 178.341 176.117 -0.007 0.000 1.091 72 I CA 1.141 62.441 61.300 -0.000 0.000 1.368 72 I CB -0.672 37.332 38.000 0.007 0.000 1.058 72 I HN 0.343 nan 8.210 nan 0.000 0.410 73 G N 0.324 109.118 108.800 -0.010 0.000 2.446 73 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.217 73 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.217 73 G C 1.289 176.178 174.900 -0.018 0.000 1.168 73 G CA 1.379 46.468 45.100 -0.017 0.000 0.771 73 G HN 0.339 nan 8.290 nan 0.000 0.551 74 D N -0.296 120.096 120.400 -0.015 0.000 2.123 74 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 74 D C 2.348 178.640 176.300 -0.013 0.000 0.992 74 D CA 0.638 54.630 54.000 -0.014 0.000 0.833 74 D CB -0.230 40.563 40.800 -0.012 0.000 0.954 74 D HN 0.171 nan 8.370 nan 0.000 0.455 75 L N 0.092 121.309 121.223 -0.011 0.000 2.056 75 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 75 L C 2.220 179.084 176.870 -0.011 0.000 1.078 75 L CA 1.284 56.118 54.840 -0.010 0.000 0.749 75 L CB -0.517 41.538 42.059 -0.007 0.000 0.901 75 L HN 0.169 nan 8.230 nan 0.000 0.433 76 L N -0.631 120.584 121.223 -0.013 0.000 2.079 76 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 76 L C 2.596 179.453 176.870 -0.021 0.000 1.081 76 L CA 1.596 56.426 54.840 -0.017 0.000 0.752 76 L CB -0.475 41.571 42.059 -0.022 0.000 0.896 76 L HN 0.321 nan 8.230 nan 0.000 0.433 77 K N 0.057 120.444 120.400 -0.021 0.000 2.057 77 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 77 K C 2.291 178.882 176.600 -0.017 0.000 1.050 77 K CA 1.173 57.447 56.287 -0.022 0.000 0.935 77 K CB 0.057 32.544 32.500 -0.022 0.000 0.715 77 K HN -0.046 nan 8.250 nan 0.000 0.439 78 R N 0.606 121.098 120.500 -0.013 0.000 2.092 78 R HA 0.034 4.374 4.340 -0.000 0.000 0.231 78 R C 1.751 178.045 176.300 -0.010 0.000 1.119 78 R CA 1.134 57.227 56.100 -0.011 0.000 0.970 78 R CB -0.166 30.129 30.300 -0.009 0.000 0.864 78 R HN 0.224 nan 8.270 nan 0.000 0.440 79 L N 1.014 122.231 121.223 -0.010 0.000 2.599 79 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 79 L C -0.137 176.728 176.870 -0.009 0.000 1.141 79 L CA 0.401 55.236 54.840 -0.008 0.000 0.877 79 L CB -0.249 41.806 42.059 -0.008 0.000 1.009 79 L HN 0.239 nan 8.230 nan 0.000 0.447 80 S N 0.062 115.755 115.700 -0.012 0.000 3.356 80 S HA -0.202 4.268 4.470 -0.000 0.000 0.376 80 S C -0.181 174.412 174.600 -0.011 0.000 0.924 80 S CA 0.492 58.684 58.200 -0.013 0.000 1.316 80 S CB -2.353 60.841 63.200 -0.009 0.000 0.922 80 S HN 0.352 nan 8.310 nan 0.000 0.553 81 I N -0.226 120.334 120.570 -0.016 0.000 3.206 81 I HA 0.597 4.767 4.170 -0.000 0.000 0.313 81 I C 0.149 176.246 176.117 -0.034 0.000 1.103 81 I CA -1.133 60.160 61.300 -0.012 0.000 0.985 81 I CB 1.849 39.846 38.000 -0.006 0.000 1.240 81 I HN 0.187 nan 8.210 nan 0.000 0.464 82 E N 1.559 121.740 120.200 -0.033 0.000 2.174 82 E HA 0.308 4.658 4.350 -0.000 0.000 0.282 82 E C -1.178 175.285 176.600 -0.228 0.000 0.992 82 E CA -0.296 56.025 56.400 -0.132 0.000 0.803 82 E CB 1.169 30.828 29.700 -0.069 0.000 1.090 82 E HN 0.404 nan 8.360 nan 0.000 0.396 83 S N 5.104 120.619 115.700 -0.308 0.000 2.416 83 S HA 0.392 4.862 4.470 -0.000 0.000 0.287 83 S C -0.227 174.155 174.600 -0.364 0.000 1.139 83 S CA -0.798 57.262 58.200 -0.233 0.000 1.058 83 S CB 0.337 63.459 63.200 -0.131 0.000 0.967 83 S HN 0.425 nan 8.310 nan 0.000 0.495 91 V N 3.883 123.828 119.914 0.053 0.000 2.540 91 V HA 0.120 4.240 4.120 -0.000 0.000 0.297 91 V C 0.255 176.381 176.094 0.054 0.000 1.024 91 V CA 0.818 63.145 62.300 0.046 0.000 1.105 91 V CB 1.234 33.078 31.823 0.035 0.000 0.938 91 V HN 0.685 nan 8.190 nan 0.000 0.482 92 T N 4.661 119.238 114.554 0.038 0.000 2.864 92 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 92 T C -0.375 174.333 174.700 0.012 0.000 1.011 92 T CA -0.745 61.374 62.100 0.031 0.000 0.975 92 T CB 0.928 69.809 68.868 0.022 0.000 0.962 92 T HN 0.905 nan 8.240 nan 0.000 0.448 93 D N 2.079 122.491 120.400 0.021 0.000 2.423 93 D HA 0.581 5.221 4.640 -0.000 0.000 0.255 93 D C 1.592 177.888 176.300 -0.007 0.000 1.174 93 D CA -0.659 53.344 54.000 0.004 0.000 1.008 93 D CB 0.485 41.294 40.800 0.015 0.000 1.101 93 D HN 0.352 nan 8.370 nan 0.000 0.516 94 A N 0.693 123.502 122.820 -0.018 0.000 1.881 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 94 A C 2.230 179.805 177.584 -0.015 0.000 1.215 94 A CA 3.231 55.254 52.037 -0.025 0.000 0.648 94 A CB -1.678 17.308 19.000 -0.024 0.000 0.832 94 A HN 0.792 nan 8.150 nan 0.000 0.455 95 A N -1.586 121.231 122.820 -0.004 0.000 1.940 95 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 95 A C 2.297 179.882 177.584 0.002 0.000 1.176 95 A CA 2.432 54.469 52.037 0.000 0.000 0.631 95 A CB -1.275 17.729 19.000 0.006 0.000 0.814 95 A HN 0.503 nan 8.150 nan 0.000 0.446 96 T N -0.583 113.976 114.554 0.009 0.000 2.777 96 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 96 T C 1.931 176.634 174.700 0.005 0.000 1.040 96 T CA 1.698 63.805 62.100 0.012 0.000 1.141 96 T CB -0.244 68.640 68.868 0.027 0.000 0.868 96 T HN 0.532 nan 8.240 nan 0.000 0.444 97 M N 1.445 121.043 119.600 -0.003 0.000 2.132 97 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 97 M C 1.449 177.744 176.300 -0.007 0.000 1.065 97 M CA 1.718 57.013 55.300 -0.010 0.000 1.122 97 M CB -0.244 32.335 32.600 -0.036 0.000 1.365 97 M HN -0.012 nan 8.290 nan 0.000 0.411 98 D N -0.466 119.928 120.400 -0.011 0.000 2.149 98 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 98 D C 1.967 178.266 176.300 -0.001 0.000 0.990 98 D CA 1.405 55.401 54.000 -0.008 0.000 0.839 98 D CB -0.313 40.481 40.800 -0.009 0.000 0.948 98 D HN 0.246 nan 8.370 nan 0.000 0.460 99 V N -0.213 119.701 119.914 0.001 0.000 2.283 99 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 99 V C 2.451 178.550 176.094 0.008 0.000 1.039 99 V CA 0.857 63.159 62.300 0.003 0.000 1.016 99 V CB -0.275 31.549 31.823 0.001 0.000 0.650 99 V HN 0.074 nan 8.190 nan 0.000 0.449 100 V N -0.001 119.920 119.914 0.012 0.000 2.250 100 V HA -0.377 3.743 4.120 -0.000 0.000 0.250 100 V C 2.492 178.602 176.094 0.027 0.000 1.060 100 V CA 2.725 65.037 62.300 0.021 0.000 1.030 100 V CB -0.525 31.312 31.823 0.024 0.000 0.643 100 V HN 0.700 nan 8.190 nan 0.000 0.445 101 E N -0.997 119.216 120.200 0.023 0.000 2.085 101 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 101 E C 2.306 178.921 176.600 0.026 0.000 0.994 101 E CA 1.827 58.244 56.400 0.028 0.000 0.801 101 E CB -0.160 29.551 29.700 0.018 0.000 0.743 101 E HN 0.547 nan 8.360 nan 0.000 0.453 102 M N -0.078 119.532 119.600 0.016 0.000 2.065 102 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 102 M C 2.253 178.561 176.300 0.013 0.000 1.069 102 M CA 1.383 56.690 55.300 0.012 0.000 1.110 102 M CB -0.014 32.590 32.600 0.006 0.000 1.328 102 M HN 0.094 nan 8.290 nan 0.000 0.405 103 V N 0.709 120.631 119.914 0.013 0.000 2.216 103 V HA -0.307 3.813 4.120 -0.000 0.000 0.243 103 V C 2.289 178.394 176.094 0.018 0.000 1.044 103 V CA 1.834 64.140 62.300 0.010 0.000 0.995 103 V CB -0.873 30.955 31.823 0.009 0.000 0.633 103 V HN 0.469 nan 8.190 nan 0.000 0.446 104 L N 0.418 121.666 121.223 0.041 0.000 1.976 104 L HA -0.241 4.099 4.340 -0.000 0.000 0.223 104 L C 2.520 179.447 176.870 0.095 0.000 1.081 104 L CA 2.309 57.199 54.840 0.083 0.000 0.784 104 L CB -1.213 40.915 42.059 0.115 0.000 0.896 104 L HN 0.544 nan 8.230 nan 0.000 0.438 105 G N -1.804 107.046 108.800 0.084 0.000 2.551 105 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 105 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 105 G C 1.417 176.340 174.900 0.038 0.000 1.137 105 G CA 0.582 45.728 45.100 0.077 0.000 0.798 105 G HN 0.526 nan 8.290 nan 0.000 0.536 106 G N 0.105 108.918 108.800 0.022 0.000 2.595 106 G HA2 0.149 4.109 3.960 -0.000 0.000 0.213 106 G HA3 0.149 4.109 3.960 -0.000 0.000 0.213 106 G C 1.574 176.470 174.900 -0.005 0.000 1.141 106 G CA 1.086 46.191 45.100 0.007 0.000 0.806 106 G HN 0.616 nan 8.290 nan 0.000 0.530 107 Q N -0.996 118.797 119.800 -0.012 0.000 2.620 107 Q HA 0.239 4.579 4.340 -0.000 0.000 0.232 107 Q C 2.082 178.051 176.000 -0.052 0.000 0.836 107 Q CA 0.268 56.055 55.803 -0.026 0.000 0.938 107 Q CB -0.099 28.626 28.738 -0.020 0.000 1.242 107 Q HN 0.047 nan 8.270 nan 0.000 0.624 108 V N 2.672 122.543 119.914 -0.070 0.000 2.237 108 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 108 V C 2.327 178.269 176.094 -0.253 0.000 1.046 108 V CA 2.421 64.632 62.300 -0.149 0.000 1.007 108 V CB -1.165 30.562 31.823 -0.159 0.000 0.638 108 V HN 0.582 nan 8.190 nan 0.000 0.445 109 N N 0.213 118.775 118.700 -0.231 0.000 2.021 109 N HA -0.262 4.478 4.740 -0.000 0.000 0.198 109 N C 1.778 177.254 175.510 -0.058 0.000 1.041 109 N CA 1.594 54.567 53.050 -0.130 0.000 0.862 109 N CB -0.091 38.480 38.487 0.139 0.000 1.048 109 N HN 0.290 nan 8.380 nan 0.000 0.427 110 K N -0.013 120.367 120.400 -0.034 0.000 2.362 110 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 110 K C 0.987 177.562 176.600 -0.042 0.000 1.046 110 K CA 0.734 57.006 56.287 -0.025 0.000 0.952 110 K CB -0.164 32.326 32.500 -0.017 0.000 0.753 110 K HN 0.430 nan 8.250 nan 0.000 0.466 111 D N 0.978 121.339 120.400 -0.066 0.000 2.201 111 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 111 D C 1.887 178.145 176.300 -0.070 0.000 0.961 111 D CA 0.311 54.273 54.000 -0.063 0.000 0.861 111 D CB 0.121 40.883 40.800 -0.064 0.000 0.997 111 D HN 0.039 nan 8.370 nan 0.000 0.486 112 I N 0.021 120.535 120.570 -0.093 0.000 2.163 112 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 112 I C 2.394 178.490 176.117 -0.035 0.000 1.085 112 I CA 0.612 61.864 61.300 -0.079 0.000 1.347 112 I CB -0.126 37.817 38.000 -0.095 0.000 1.044 112 I HN -0.068 nan 8.210 nan 0.000 0.408 113 V N 0.981 120.882 119.914 -0.020 0.000 2.392 113 V HA -0.340 3.779 4.120 -0.000 0.000 0.249 113 V C 2.186 178.269 176.094 -0.019 0.000 1.059 113 V CA 2.361 64.658 62.300 -0.004 0.000 1.051 113 V CB -0.950 30.874 31.823 0.002 0.000 0.658 113 V HN 0.566 nan 8.190 nan 0.000 0.455 114 N N -0.379 118.300 118.700 -0.035 0.000 2.216 114 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 114 N C 1.923 177.394 175.510 -0.065 0.000 1.017 114 N CA 0.800 53.825 53.050 -0.042 0.000 0.861 114 N CB 0.043 38.504 38.487 -0.043 0.000 0.986 114 N HN 0.423 nan 8.380 nan 0.000 0.428 115 L N 0.752 121.925 121.223 -0.084 0.000 2.156 115 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 115 L C 2.197 178.981 176.870 -0.143 0.000 1.095 115 L CA 0.417 55.169 54.840 -0.147 0.000 0.770 115 L CB -0.130 41.849 42.059 -0.134 0.000 0.914 115 L HN 0.224 nan 8.230 nan 0.000 0.439 116 I N 0.081 120.613 120.570 -0.062 0.000 2.142 116 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 116 I C 2.077 178.195 176.117 0.002 0.000 1.078 116 I CA 1.238 62.526 61.300 -0.021 0.000 1.343 116 I CB -0.316 37.680 38.000 -0.006 0.000 1.046 116 I HN 0.366 nan 8.210 nan 0.000 0.405 117 N N 0.632 119.330 118.700 -0.005 0.000 2.223 117 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 117 N C 1.837 177.351 175.510 0.007 0.000 1.016 117 N CA 0.982 54.040 53.050 0.013 0.000 0.863 117 N CB -0.501 37.991 38.487 0.009 0.000 0.983 117 N HN 0.350 nan 8.380 nan 0.000 0.429 118 R N 0.301 120.774 120.500 -0.044 0.000 2.148 118 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 118 R C 0.871 177.200 176.300 0.049 0.000 1.103 118 R CA 1.155 57.223 56.100 -0.054 0.000 0.983 118 R CB -0.083 30.117 30.300 -0.166 0.000 0.874 118 R HN 0.439 nan 8.270 nan 0.000 0.451 119 H N -2.044 117.024 119.070 -0.003 0.000 2.519 119 H HA 0.195 4.751 4.556 -0.000 0.000 0.289 119 H C 0.610 175.935 175.328 -0.006 0.000 1.040 119 H CA 0.004 56.048 56.048 -0.006 0.000 1.165 119 H CB 1.078 30.831 29.762 -0.015 0.000 1.462 119 H HN 0.550 nan 8.280 nan 0.000 0.555 120 G N 0.266 109.134 108.800 0.114 0.000 2.213 120 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 120 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 120 G C 0.777 175.707 174.900 0.051 0.000 0.992 120 G CA -0.177 44.962 45.100 0.065 0.000 0.632 120 G HN 0.609 nan 8.290 nan 0.000 0.511 121 G N -0.345 108.489 108.800 0.056 0.000 2.621 121 G HA2 0.543 4.503 3.960 -0.000 0.000 0.271 121 G HA3 0.543 4.503 3.960 -0.000 0.000 0.271 121 G C 0.078 175.018 174.900 0.067 0.000 1.236 121 G CA 0.772 45.901 45.100 0.047 0.000 0.958 121 G HN 1.286 nan 8.290 nan 0.000 0.512 122 S N -0.880 114.880 115.700 0.100 0.000 2.745 122 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 122 S C -0.049 174.678 174.600 0.212 0.000 1.170 122 S CA -0.208 58.099 58.200 0.179 0.000 1.119 122 S CB 0.198 63.561 63.200 0.273 0.000 1.035 122 S HN 1.123 nan 8.310 nan 0.000 0.483 123 A N 4.607 127.496 122.820 0.114 0.000 2.311 123 A HA 0.882 5.202 4.320 -0.000 0.000 0.334 123 A C -0.631 176.957 177.584 0.007 0.000 1.139 123 A CA -0.699 51.382 52.037 0.074 0.000 0.830 123 A CB 0.793 19.819 19.000 0.042 0.000 1.234 123 A HN 0.820 nan 8.150 nan 0.000 0.483 124 I N 1.552 122.118 120.570 -0.008 0.000 2.497 124 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 124 I C 0.516 176.627 176.117 -0.011 0.000 1.060 124 I CA -0.376 60.886 61.300 -0.065 0.000 1.071 124 I CB 1.706 39.624 38.000 -0.138 0.000 1.216 124 I HN 0.806 nan 8.210 nan 0.000 0.442 125 G N 7.374 116.172 108.800 -0.004 0.000 2.349 125 G HA2 0.593 4.552 3.960 -0.000 0.000 0.281 125 G HA3 0.593 4.552 3.960 -0.000 0.000 0.281 125 G C -0.859 174.056 174.900 0.025 0.000 1.182 125 G CA -0.044 45.076 45.100 0.033 0.000 0.899 125 G HN 0.376 nan 8.290 nan 0.000 0.455 126 L N 1.366 122.613 121.223 0.039 0.000 2.376 126 L HA 0.787 5.127 4.340 -0.000 0.000 0.258 126 L C 0.457 177.345 176.870 0.030 0.000 1.013 126 L CA -0.856 53.998 54.840 0.023 0.000 0.822 126 L CB 2.511 44.574 42.059 0.008 0.000 1.388 126 L HN 0.701 nan 8.230 nan 0.000 0.413 127 T N -3.369 111.198 114.554 0.023 0.000 2.831 127 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 127 T C 0.936 175.644 174.700 0.014 0.000 1.070 127 T CA -0.153 61.959 62.100 0.020 0.000 1.010 127 T CB 1.253 70.143 68.868 0.037 0.000 1.264 127 T HN 0.666 nan 8.240 nan 0.000 0.532 128 G N 0.519 109.328 108.800 0.016 0.000 2.469 128 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 128 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 128 G C 1.432 176.345 174.900 0.023 0.000 1.150 128 G CA 0.611 45.722 45.100 0.018 0.000 0.763 128 G HN 0.612 nan 8.290 nan 0.000 0.561 129 K N 1.211 121.629 120.400 0.030 0.000 2.209 129 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 129 K C 0.581 177.192 176.600 0.018 0.000 1.048 129 K CA 0.067 56.371 56.287 0.029 0.000 0.940 129 K CB -0.375 32.142 32.500 0.030 0.000 0.729 129 K HN 0.327 nan 8.250 nan 0.000 0.451 130 D N 1.280 121.688 120.400 0.014 0.000 2.389 130 D HA 0.032 4.672 4.640 -0.000 0.000 0.263 130 D C 0.546 176.849 176.300 0.005 0.000 1.255 130 D CA 0.765 54.770 54.000 0.007 0.000 0.914 130 D CB 0.448 41.250 40.800 0.004 0.000 1.116 130 D HN 0.161 nan 8.370 nan 0.000 0.502 131 A N 4.295 127.117 122.820 0.005 0.000 2.790 131 A HA -0.344 3.976 4.320 -0.000 0.000 0.277 131 A C 0.883 178.471 177.584 0.006 0.000 1.435 131 A CA 1.613 53.653 52.037 0.004 0.000 0.877 131 A CB -1.857 17.145 19.000 0.002 0.000 1.007 131 A HN 0.825 nan 8.150 nan 0.000 0.613 132 E N -4.063 116.142 120.200 0.009 0.000 2.694 132 E HA -0.329 4.021 4.350 -0.000 0.000 0.272 132 E C 0.630 177.233 176.600 0.004 0.000 1.040 132 E CA 0.582 56.987 56.400 0.009 0.000 0.809 132 E CB -2.073 27.631 29.700 0.007 0.000 1.389 132 E HN 1.331 nan 8.360 nan 0.000 0.413 133 L N 0.314 121.539 121.223 0.004 0.000 2.123 133 L HA -0.160 4.180 4.340 -0.000 0.000 0.217 133 L C 0.789 177.657 176.870 -0.003 0.000 1.081 133 L CA 2.090 56.931 54.840 0.001 0.000 0.772 133 L CB 0.089 42.149 42.059 0.002 0.000 0.890 133 L HN 0.324 nan 8.230 nan 0.000 0.437 134 I N 0.421 120.989 120.570 -0.003 0.000 2.493 134 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 134 I C 0.554 176.662 176.117 -0.016 0.000 1.045 134 I CA -0.058 61.236 61.300 -0.011 0.000 1.106 134 I CB 0.641 38.634 38.000 -0.011 0.000 1.216 134 I HN 0.075 nan 8.210 nan 0.000 0.459 135 R N 3.842 124.326 120.500 -0.026 0.000 2.500 135 R HA 0.938 5.278 4.340 -0.000 0.000 0.275 135 R C -0.219 176.034 176.300 -0.078 0.000 1.051 135 R CA 0.097 56.173 56.100 -0.039 0.000 1.088 135 R CB 1.307 31.588 30.300 -0.032 0.000 1.063 135 R HN 0.940 nan 8.270 nan 0.000 0.511 136 A N -1.015 121.725 122.820 -0.134 0.000 2.566 136 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 136 A C -0.470 176.893 177.584 -0.369 0.000 1.071 136 A CA -0.073 51.827 52.037 -0.230 0.000 0.658 136 A CB 0.422 19.266 19.000 -0.260 0.000 1.285 136 A HN 1.660 nan 8.150 nan 0.000 0.427 137 K N -0.332 119.824 120.400 -0.406 0.000 2.372 137 K HA 0.966 5.286 4.320 -0.000 0.000 0.251 137 K C 0.214 176.548 176.600 -0.443 0.000 1.055 137 K CA 0.277 56.325 56.287 -0.399 0.000 0.879 137 K CB -0.045 32.355 32.500 -0.166 0.000 1.384 137 K HN 2.156 nan 8.250 nan 0.000 0.465 138 K N -0.980 119.327 120.400 -0.155 0.000 2.140 138 K HA 0.926 5.246 4.320 -0.000 0.000 0.237 138 K C 0.348 176.958 176.600 0.018 0.000 1.045 138 K CA 0.364 56.699 56.287 0.079 0.000 0.896 138 K CB 0.074 32.676 32.500 0.169 0.000 1.122 138 K HN 2.283 nan 8.250 nan 0.000 0.503 139 L N -0.527 120.722 121.223 0.044 0.000 2.847 139 L HA 0.777 5.117 4.340 -0.000 0.000 0.261 139 L C 0.036 176.922 176.870 0.026 0.000 0.926 139 L CA -0.008 54.844 54.840 0.020 0.000 1.010 139 L CB 0.754 42.816 42.059 0.004 0.000 1.538 139 L HN 1.712 nan 8.230 nan 0.000 0.465 160 G N 2.218 111.095 108.800 0.128 0.000 2.820 160 G HA2 1.133 5.093 3.960 -0.000 0.000 0.291 160 G HA3 1.133 5.093 3.960 -0.000 0.000 0.291 160 G C -0.399 174.459 174.900 -0.069 0.000 1.323 160 G CA 0.355 45.433 45.100 -0.036 0.000 1.055 160 G HN 1.983 nan 8.290 nan 0.000 0.520 161 E N -0.712 119.409 120.200 -0.132 0.000 2.246 161 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 161 E C -0.435 176.101 176.600 -0.106 0.000 0.880 161 E CA -0.860 55.488 56.400 -0.087 0.000 0.762 161 E CB 1.543 31.207 29.700 -0.060 0.000 1.180 161 E HN 0.830 nan 8.360 nan 0.000 0.416 162 V N 3.180 123.049 119.914 -0.075 0.000 2.506 162 V HA 0.064 4.184 4.120 -0.000 0.000 0.296 162 V C 1.720 177.777 176.094 -0.061 0.000 1.004 162 V CA 1.517 63.777 62.300 -0.066 0.000 1.150 162 V CB 0.124 31.922 31.823 -0.042 0.000 0.911 162 V HN 1.050 nan 8.190 nan 0.000 0.476 163 T N 1.118 115.632 114.554 -0.067 0.000 2.990 163 T HA 0.419 4.768 4.350 -0.000 0.000 0.249 163 T C 0.675 175.353 174.700 -0.038 0.000 1.039 163 T CA 0.470 62.538 62.100 -0.053 0.000 1.036 163 T CB 0.646 69.477 68.868 -0.062 0.000 0.994 163 T HN 1.016 nan 8.240 nan 0.000 0.489 164 G N -0.010 108.768 108.800 -0.035 0.000 2.698 164 G HA2 0.561 4.521 3.960 -0.000 0.000 0.293 164 G HA3 0.561 4.521 3.960 -0.000 0.000 0.293 164 G C -2.173 172.714 174.900 -0.021 0.000 1.437 164 G CA -0.566 44.519 45.100 -0.024 0.000 0.852 164 G HN 0.231 nan 8.290 nan 0.000 0.499 165 V N 0.768 120.673 119.914 -0.015 0.000 2.623 165 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 165 V C -0.055 176.035 176.094 -0.007 0.000 1.054 165 V CA -0.978 61.315 62.300 -0.011 0.000 0.882 165 V CB 1.852 33.668 31.823 -0.011 0.000 1.002 165 V HN 0.818 nan 8.190 nan 0.000 0.424 166 N N 3.152 121.850 118.700 -0.004 0.000 2.466 166 N HA 0.112 4.851 4.740 -0.000 0.000 0.263 166 N C 1.096 176.608 175.510 0.003 0.000 1.178 166 N CA -0.236 52.814 53.050 0.000 0.000 0.983 166 N CB 1.063 39.551 38.487 0.002 0.000 1.331 166 N HN 0.670 nan 8.380 nan 0.000 0.500 167 V N 1.514 121.429 119.914 0.002 0.000 3.041 167 V HA 0.096 4.216 4.120 -0.000 0.000 0.260 167 V C 2.105 178.204 176.094 0.008 0.000 1.105 167 V CA 1.373 63.675 62.300 0.004 0.000 1.125 167 V CB -0.728 31.096 31.823 0.001 0.000 0.730 167 V HN 0.548 nan 8.190 nan 0.000 0.479 168 G N 0.935 109.740 108.800 0.008 0.000 2.459 168 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 168 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 168 G C 1.409 176.319 174.900 0.018 0.000 1.183 168 G CA 1.377 46.484 45.100 0.011 0.000 0.776 168 G HN 0.474 nan 8.290 nan 0.000 0.552 169 L N 0.639 121.872 121.223 0.017 0.000 1.955 169 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 169 L C 2.875 179.764 176.870 0.033 0.000 1.072 169 L CA 1.575 56.429 54.840 0.022 0.000 0.755 169 L CB -0.686 41.382 42.059 0.014 0.000 0.888 169 L HN 0.245 nan 8.230 nan 0.000 0.432 170 L N -0.212 121.027 121.223 0.027 0.000 2.051 170 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 170 L C 2.420 179.313 176.870 0.039 0.000 1.076 170 L CA 1.524 56.383 54.840 0.032 0.000 0.758 170 L CB -0.985 41.086 42.059 0.020 0.000 0.890 170 L HN 0.441 nan 8.230 nan 0.000 0.433 171 N N -0.433 118.284 118.700 0.029 0.000 2.058 171 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 171 N C 1.869 177.403 175.510 0.039 0.000 1.037 171 N CA 1.357 54.422 53.050 0.026 0.000 0.848 171 N CB -0.318 38.179 38.487 0.017 0.000 1.021 171 N HN 0.257 nan 8.380 nan 0.000 0.422 172 M N 1.046 120.675 119.600 0.048 0.000 2.073 172 M HA -0.154 4.326 4.480 -0.000 0.000 0.258 172 M C 2.086 178.458 176.300 0.119 0.000 1.070 172 M CA 1.323 56.664 55.300 0.068 0.000 1.103 172 M CB -0.635 32.002 32.600 0.062 0.000 1.321 172 M HN 0.126 nan 8.290 nan 0.000 0.405 173 L N -0.677 120.634 121.223 0.147 0.000 1.989 173 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 173 L C 2.398 179.400 176.870 0.220 0.000 1.071 173 L CA 1.287 56.292 54.840 0.275 0.000 0.749 173 L CB -0.672 41.506 42.059 0.198 0.000 0.890 173 L HN 0.151 nan 8.230 nan 0.000 0.431 174 V N 0.100 120.077 119.914 0.104 0.000 2.233 174 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 174 V C 2.494 178.575 176.094 -0.022 0.000 1.050 174 V CA 2.239 64.561 62.300 0.035 0.000 1.010 174 V CB -0.684 31.153 31.823 0.023 0.000 0.637 174 V HN 0.494 nan 8.190 nan 0.000 0.444 175 K N 0.574 120.970 120.400 -0.006 0.000 2.173 175 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 175 K C 1.765 178.319 176.600 -0.076 0.000 1.046 175 K CA 1.769 58.039 56.287 -0.028 0.000 0.929 175 K CB -0.527 31.971 32.500 -0.003 0.000 0.720 175 K HN 0.550 nan 8.250 nan 0.000 0.453 176 G N 0.428 109.181 108.800 -0.079 0.000 3.026 176 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 176 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 176 G C -0.580 173.895 174.900 -0.707 0.000 1.169 176 G CA 0.387 45.339 45.100 -0.247 0.000 0.788 176 G HN 0.534 nan 8.290 nan 0.000 0.533 177 D N -1.562 118.608 120.400 -0.384 0.000 2.772 177 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 177 D C -0.330 175.726 176.300 -0.407 0.000 1.143 177 D CA 0.755 54.544 54.000 -0.350 0.000 0.700 177 D CB -1.682 38.915 40.800 -0.338 0.000 1.076 177 D HN 0.471 nan 8.370 nan 0.000 0.430 178 F N -0.237 119.714 119.950 0.001 0.000 2.458 178 F HA 0.483 5.010 4.527 -0.000 0.000 0.336 178 F C 0.874 176.675 175.800 0.000 0.000 1.114 178 F CA -1.395 56.606 58.000 0.002 0.000 0.987 178 F CB 1.033 40.035 39.000 0.003 0.000 1.130 178 F HN -0.258 nan 8.300 nan 0.000 0.458 179 I N 6.008 126.700 120.570 0.203 0.000 2.243 179 I HA 0.167 4.337 4.170 -0.000 0.000 0.297 179 I C -2.143 174.031 176.117 0.094 0.000 1.161 179 I CA -1.869 59.494 61.300 0.105 0.000 1.298 179 I CB -0.612 37.426 38.000 0.063 0.000 1.475 179 I HN 0.207 nan 8.210 nan 0.000 0.561 180 P HA 0.099 nan 4.420 nan 0.000 0.267 180 P C -0.741 176.595 177.300 0.059 0.000 1.200 180 P CA -0.009 63.129 63.100 0.063 0.000 0.772 180 P CB 0.708 32.438 31.700 0.050 0.000 0.855 181 V N 3.971 123.923 119.914 0.063 0.000 2.488 181 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 181 V C 0.122 176.257 176.094 0.069 0.000 1.027 181 V CA -0.349 62.010 62.300 0.099 0.000 0.862 181 V CB 1.277 33.186 31.823 0.143 0.000 1.008 181 V HN 0.364 nan 8.190 nan 0.000 0.428 182 I N 3.483 124.036 120.570 -0.029 0.000 2.412 182 I HA 0.784 4.954 4.170 -0.000 0.000 0.296 182 I C 0.533 176.407 176.117 -0.405 0.000 0.987 182 I CA -0.637 60.595 61.300 -0.112 0.000 1.180 182 I CB 2.004 39.956 38.000 -0.080 0.000 1.340 182 I HN 0.670 nan 8.210 nan 0.000 0.455 183 A N 6.744 129.429 122.820 -0.225 0.000 2.301 183 A HA 0.595 4.915 4.320 -0.000 0.000 0.312 183 A C -2.342 175.179 177.584 -0.105 0.000 1.182 183 A CA -1.648 50.264 52.037 -0.208 0.000 0.826 183 A CB 0.149 19.245 19.000 0.160 0.000 1.134 183 A HN 0.484 nan 8.150 nan 0.000 0.501 184 P HA 0.143 nan 4.420 nan 0.000 0.235 184 P C -1.065 176.250 177.300 0.025 0.000 1.670 184 P CA 0.995 64.084 63.100 -0.019 0.000 1.017 184 P CB -0.666 31.039 31.700 0.008 0.000 1.945 185 I N 0.196 120.782 120.570 0.028 0.000 2.500 185 I HA 0.371 4.540 4.170 -0.000 0.000 0.286 185 I C 0.887 177.043 176.117 0.065 0.000 1.063 185 I CA -0.718 60.617 61.300 0.058 0.000 1.062 185 I CB 2.256 40.292 38.000 0.061 0.000 1.223 185 I HN 0.057 nan 8.210 nan 0.000 0.435 186 G N 4.821 113.681 108.800 0.100 0.000 2.557 186 G HA2 0.699 4.659 3.960 -0.000 0.000 0.292 186 G HA3 0.699 4.659 3.960 -0.000 0.000 0.292 186 G C -0.796 174.216 174.900 0.186 0.000 1.237 186 G CA -0.409 44.745 45.100 0.090 0.000 0.978 186 G HN 0.320 nan 8.290 nan 0.000 0.498 187 V N -0.366 119.623 119.914 0.124 0.000 2.638 187 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 187 V C 0.767 176.941 176.094 0.134 0.000 1.052 187 V CA -0.354 62.053 62.300 0.177 0.000 0.885 187 V CB 1.430 33.305 31.823 0.087 0.000 0.999 187 V HN 1.060 nan 8.190 nan 0.000 0.424 188 G N 1.004 110.015 108.800 0.352 0.000 2.535 188 G HA2 0.410 4.370 3.960 -0.000 0.000 0.303 188 G HA3 0.410 4.370 3.960 -0.000 0.000 0.303 188 G C 0.811 175.788 174.900 0.129 0.000 1.237 188 G CA 0.233 45.492 45.100 0.264 0.000 0.986 188 G HN 0.671 nan 8.290 nan 0.000 0.494 189 S N -1.308 114.444 115.700 0.086 0.000 2.561 189 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 189 S C 1.611 176.243 174.600 0.054 0.000 0.977 189 S CA 0.687 58.918 58.200 0.052 0.000 0.926 189 S CB -0.377 62.843 63.200 0.032 0.000 0.769 189 S HN 0.638 nan 8.310 nan 0.000 0.533 190 N N 0.022 118.766 118.700 0.073 0.000 2.205 190 N HA 0.138 4.878 4.740 -0.000 0.000 0.201 190 N C 0.484 176.019 175.510 0.043 0.000 1.128 190 N CA 0.545 53.625 53.050 0.050 0.000 0.867 190 N CB 0.255 38.770 38.487 0.048 0.000 0.996 190 N HN 0.412 nan 8.380 nan 0.000 0.503 191 G N 1.723 110.558 108.800 0.059 0.000 2.291 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.271 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.271 191 G C -0.779 174.137 174.900 0.027 0.000 1.099 191 G CA -0.162 44.965 45.100 0.044 0.000 0.919 191 G HN 0.464 nan 8.290 nan 0.000 0.496 192 E N 0.384 120.614 120.200 0.050 0.000 2.199 192 E HA 0.524 4.874 4.350 -0.000 0.000 0.265 192 E C 0.199 176.746 176.600 -0.088 0.000 0.882 192 E CA -0.628 55.728 56.400 -0.073 0.000 0.759 192 E CB 1.501 31.102 29.700 -0.164 0.000 1.148 192 E HN 0.246 nan 8.360 nan 0.000 0.412 193 S N 1.719 117.332 115.700 -0.144 0.000 2.608 193 S HA 0.373 4.843 4.470 -0.000 0.000 0.261 193 S C -0.688 173.743 174.600 -0.281 0.000 1.314 193 S CA -0.156 58.017 58.200 -0.046 0.000 0.992 193 S CB 0.282 63.462 63.200 -0.033 0.000 0.935 193 S HN 0.340 nan 8.310 nan 0.000 0.564 194 Y N -0.504 119.800 120.300 0.008 0.000 2.638 194 Y HA 0.440 4.990 4.550 -0.000 0.000 0.335 194 Y C -0.157 175.749 175.900 0.010 0.000 1.155 194 Y CA -1.074 57.031 58.100 0.008 0.000 1.046 194 Y CB 1.361 39.825 38.460 0.006 0.000 1.303 194 Y HN 0.502 nan 8.280 nan 0.000 0.460 195 N N 1.817 120.623 118.700 0.177 0.000 2.372 195 N HA 0.625 5.365 4.740 -0.000 0.000 0.285 195 N C -1.626 173.942 175.510 0.096 0.000 1.008 195 N CA -0.226 52.887 53.050 0.104 0.000 0.880 195 N CB 0.950 39.479 38.487 0.070 0.000 1.239 195 N HN 0.662 nan 8.380 nan 0.000 0.484 196 I N 1.341 121.951 120.570 0.067 0.000 2.647 196 I HA 0.293 4.463 4.170 -0.000 0.000 0.295 196 I C 0.620 176.753 176.117 0.026 0.000 1.078 196 I CA -0.962 60.363 61.300 0.042 0.000 1.048 196 I CB 2.025 40.039 38.000 0.023 0.000 1.239 196 I HN 0.422 nan 8.210 nan 0.000 0.421 197 N N 2.737 121.450 118.700 0.020 0.000 2.292 197 N HA -0.035 4.705 4.740 -0.000 0.000 0.258 197 N C 1.082 176.596 175.510 0.006 0.000 1.261 197 N CA 0.312 53.370 53.050 0.014 0.000 0.845 197 N CB 1.024 39.517 38.487 0.011 0.000 1.064 197 N HN 0.836 nan 8.380 nan 0.000 0.471 198 A N 3.606 126.429 122.820 0.006 0.000 2.015 198 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 198 A C 1.460 179.043 177.584 -0.001 0.000 1.163 198 A CA 1.312 53.349 52.037 -0.001 0.000 0.646 198 A CB -0.124 18.883 19.000 0.011 0.000 0.806 198 A HN 0.835 nan 8.150 nan 0.000 0.448 199 D N 0.194 120.595 120.400 0.002 0.000 2.084 199 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 199 D C 1.965 178.266 176.300 0.001 0.000 0.985 199 D CA 1.350 55.352 54.000 0.003 0.000 0.826 199 D CB -0.829 39.972 40.800 0.001 0.000 0.978 199 D HN 0.455 nan 8.370 nan 0.000 0.456 200 L N 1.099 122.321 121.223 -0.000 0.000 1.990 200 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 200 L C 2.249 179.114 176.870 -0.008 0.000 1.072 200 L CA 1.474 56.312 54.840 -0.003 0.000 0.755 200 L CB -0.289 41.768 42.059 -0.003 0.000 0.889 200 L HN -0.127 nan 8.230 nan 0.000 0.432 201 V N 0.617 120.525 119.914 -0.011 0.000 2.214 201 V HA -0.390 3.729 4.120 -0.000 0.000 0.247 201 V C 2.895 178.980 176.094 -0.015 0.000 1.051 201 V CA 2.151 64.440 62.300 -0.018 0.000 1.003 201 V CB -1.683 30.123 31.823 -0.027 0.000 0.635 201 V HN 0.670 nan 8.190 nan 0.000 0.447 202 A N 0.541 123.354 122.820 -0.012 0.000 1.985 202 A HA -0.268 4.052 4.320 -0.000 0.000 0.223 202 A C 2.352 179.935 177.584 -0.001 0.000 1.189 202 A CA 2.652 54.688 52.037 -0.002 0.000 0.658 202 A CB -1.451 17.557 19.000 0.013 0.000 0.820 202 A HN 0.655 nan 8.150 nan 0.000 0.464 203 G N -0.697 108.102 108.800 -0.002 0.000 2.414 203 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 203 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 203 G C 1.590 176.486 174.900 -0.007 0.000 1.188 203 G CA 0.972 46.070 45.100 -0.003 0.000 0.783 203 G HN 0.440 nan 8.290 nan 0.000 0.537 204 K N 0.419 120.813 120.400 -0.010 0.000 2.074 204 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 204 K C 2.581 179.174 176.600 -0.012 0.000 1.048 204 K CA 0.919 57.198 56.287 -0.013 0.000 0.926 204 K CB -1.007 31.483 32.500 -0.017 0.000 0.713 204 K HN 0.276 nan 8.250 nan 0.000 0.444 205 V N 1.471 121.378 119.914 -0.012 0.000 2.427 205 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 205 V C 2.461 178.549 176.094 -0.010 0.000 1.051 205 V CA 1.836 64.130 62.300 -0.010 0.000 1.048 205 V CB -0.706 31.111 31.823 -0.010 0.000 0.666 205 V HN 0.308 nan 8.190 nan 0.000 0.456 206 A N -0.670 122.144 122.820 -0.010 0.000 1.969 206 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 206 A C 2.209 179.785 177.584 -0.014 0.000 1.169 206 A CA 1.874 53.903 52.037 -0.013 0.000 0.635 206 A CB -0.401 18.590 19.000 -0.015 0.000 0.810 206 A HN 0.610 nan 8.150 nan 0.000 0.445 207 E N -0.189 120.004 120.200 -0.012 0.000 2.017 207 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 207 E C 2.248 178.841 176.600 -0.011 0.000 0.997 207 E CA 1.110 57.504 56.400 -0.011 0.000 0.804 207 E CB -0.266 29.428 29.700 -0.010 0.000 0.757 207 E HN 0.536 nan 8.360 nan 0.000 0.448 208 A N 0.774 123.588 122.820 -0.011 0.000 1.908 208 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 208 A C 2.140 179.718 177.584 -0.009 0.000 1.181 208 A CA 1.107 53.138 52.037 -0.010 0.000 0.627 208 A CB -0.626 18.369 19.000 -0.009 0.000 0.818 208 A HN 0.320 nan 8.150 nan 0.000 0.445 209 L N -1.542 119.675 121.223 -0.010 0.000 2.552 209 L HA -0.044 4.296 4.340 -0.000 0.000 0.227 209 L C 0.241 177.101 176.870 -0.015 0.000 1.146 209 L CA 0.305 55.139 54.840 -0.011 0.000 0.858 209 L CB -0.156 41.896 42.059 -0.011 0.000 0.969 209 L HN 0.261 nan 8.230 nan 0.000 0.451 210 K N -0.093 120.298 120.400 -0.016 0.000 3.077 210 K HA -0.181 4.139 4.320 -0.000 0.000 0.264 210 K C 0.331 176.915 176.600 -0.027 0.000 1.008 210 K CA 0.788 57.063 56.287 -0.019 0.000 0.740 210 K CB -2.045 30.445 32.500 -0.017 0.000 1.273 210 K HN 0.345 nan 8.250 nan 0.000 0.477 211 A N 0.615 123.417 122.820 -0.030 0.000 2.492 211 A HA 0.130 4.450 4.320 -0.000 0.000 0.236 211 A C 1.690 179.238 177.584 -0.060 0.000 1.078 211 A CA 0.716 52.727 52.037 -0.043 0.000 0.773 211 A CB 0.310 19.285 19.000 -0.041 0.000 1.023 211 A HN 0.409 nan 8.150 nan 0.000 0.504 212 E N 0.686 120.834 120.200 -0.086 0.000 2.072 212 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 212 E C 0.123 176.643 176.600 -0.135 0.000 0.985 212 E CA 1.773 58.099 56.400 -0.123 0.000 0.801 212 E CB 0.025 29.616 29.700 -0.182 0.000 0.750 212 E HN 0.576 nan 8.360 nan 0.000 0.452 213 K N -0.565 119.748 120.400 -0.145 0.000 2.532 213 K HA 0.374 4.694 4.320 -0.000 0.000 0.265 213 K C -1.758 174.768 176.600 -0.124 0.000 0.948 213 K CA -1.098 55.092 56.287 -0.163 0.000 0.842 213 K CB 1.954 34.281 32.500 -0.289 0.000 1.392 213 K HN 0.039 nan 8.250 nan 0.000 0.436 214 L N 2.868 124.029 121.223 -0.104 0.000 2.319 214 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 214 L C -1.209 175.628 176.870 -0.056 0.000 1.005 214 L CA -0.273 54.535 54.840 -0.053 0.000 0.828 214 L CB 1.213 43.262 42.059 -0.017 0.000 1.227 214 L HN 0.613 nan 8.230 nan 0.000 0.415 215 M N 6.787 126.367 119.600 -0.033 0.000 2.101 215 M HA 0.404 4.884 4.480 -0.000 0.000 0.340 215 M C -0.997 175.338 176.300 0.059 0.000 1.057 215 M CA -0.301 55.003 55.300 0.007 0.000 0.984 215 M CB 1.342 33.950 32.600 0.012 0.000 1.560 215 M HN 0.432 nan 8.290 nan 0.000 0.435 216 L N 5.431 126.692 121.223 0.064 0.000 2.287 216 L HA 0.470 4.810 4.340 -0.000 0.000 0.280 216 L C -0.429 176.473 176.870 0.054 0.000 1.055 216 L CA -0.455 54.417 54.840 0.053 0.000 0.863 216 L CB 0.487 42.567 42.059 0.036 0.000 1.245 216 L HN 0.639 nan 8.230 nan 0.000 0.432 217 L N 2.452 123.712 121.223 0.060 0.000 2.417 217 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 217 L C 0.571 177.428 176.870 -0.022 0.000 1.158 217 L CA 0.463 55.326 54.840 0.039 0.000 0.819 217 L CB 1.515 43.610 42.059 0.060 0.000 1.112 217 L HN 0.555 nan 8.230 nan 0.000 0.458 218 T N -0.546 113.989 114.554 -0.031 0.000 2.598 218 T HA 0.199 4.549 4.350 -0.000 0.000 0.289 218 T C 0.274 174.936 174.700 -0.063 0.000 1.056 218 T CA -0.410 61.655 62.100 -0.058 0.000 1.088 218 T CB 1.136 69.981 68.868 -0.040 0.000 1.519 218 T HN 0.731 nan 8.240 nan 0.000 0.488 219 N N 0.465 119.127 118.700 -0.062 0.000 2.299 219 N HA 0.259 4.999 4.740 -0.000 0.000 0.187 219 N C 0.309 175.795 175.510 -0.040 0.000 1.099 219 N CA -0.015 53.001 53.050 -0.056 0.000 0.867 219 N CB 0.272 38.723 38.487 -0.061 0.000 0.974 219 N HN 0.602 nan 8.380 nan 0.000 0.477 220 I N -1.274 119.274 120.570 -0.036 0.000 3.002 220 I HA 0.533 4.703 4.170 -0.000 0.000 0.310 220 I C 1.002 177.106 176.117 -0.022 0.000 1.087 220 I CA -0.874 60.407 61.300 -0.031 0.000 1.017 220 I CB 1.886 39.860 38.000 -0.043 0.000 1.226 220 I HN -0.044 nan 8.210 nan 0.000 0.443 221 A N 3.813 126.623 122.820 -0.017 0.000 1.909 221 A HA -0.000 4.319 4.320 -0.000 0.000 0.221 221 A C 1.177 178.756 177.584 -0.009 0.000 1.223 221 A CA 2.458 54.490 52.037 -0.009 0.000 0.658 221 A CB -1.067 17.927 19.000 -0.009 0.000 0.831 221 A HN 1.178 nan 8.150 nan 0.000 0.462 222 G N -3.968 104.821 108.800 -0.018 0.000 2.637 222 G HA2 0.553 4.513 3.960 -0.000 0.000 0.112 222 G HA3 0.553 4.513 3.960 -0.000 0.000 0.112 222 G C -0.671 174.211 174.900 -0.030 0.000 1.181 222 G CA 0.101 45.191 45.100 -0.016 0.000 1.150 222 G HN 1.402 nan 8.290 nan 0.000 0.561 223 L N -1.730 119.477 121.223 -0.026 0.000 2.322 223 L HA 1.149 5.489 4.340 -0.000 0.000 0.269 223 L C 0.555 177.406 176.870 -0.032 0.000 1.012 223 L CA -0.012 54.807 54.840 -0.035 0.000 0.815 223 L CB 0.382 42.428 42.059 -0.023 0.000 1.295 223 L HN 2.606 nan 8.230 nan 0.000 0.438 224 M N -0.254 119.323 119.600 -0.038 0.000 3.019 224 M HA 0.598 5.078 4.480 -0.000 0.000 0.256 224 M C -0.001 176.282 176.300 -0.027 0.000 0.911 224 M CA 0.384 55.668 55.300 -0.026 0.000 0.794 224 M CB -0.372 32.214 32.600 -0.024 0.000 1.643 224 M HN 2.300 nan 8.290 nan 0.000 0.572 225 D N 1.231 121.627 120.400 -0.007 0.000 1.850 225 D HA 0.330 4.970 4.640 -0.000 0.000 0.296 225 D C 1.078 177.389 176.300 0.019 0.000 1.035 225 D CA 1.691 55.697 54.000 0.009 0.000 0.860 225 D CB -0.061 40.751 40.800 0.019 0.000 1.144 225 D HN 1.509 nan 8.370 nan 0.000 0.423 226 K N -0.559 119.862 120.400 0.035 0.000 3.010 226 K HA 0.386 4.706 4.320 -0.000 0.000 0.211 226 K C -0.212 176.407 176.600 0.032 0.000 1.146 226 K CA -0.097 56.220 56.287 0.051 0.000 1.070 226 K CB 0.610 33.153 32.500 0.071 0.000 0.908 226 K HN 0.437 nan 8.250 nan 0.000 0.463 227 Q N 0.504 120.313 119.800 0.016 0.000 1.950 227 Q HA 0.110 4.450 4.340 -0.000 0.000 0.207 227 Q C -0.241 175.761 176.000 0.002 0.000 0.813 227 Q CA -0.277 55.532 55.803 0.011 0.000 0.989 227 Q CB 1.611 30.355 28.738 0.010 0.000 1.241 227 Q HN 0.636 nan 8.270 nan 0.000 0.418 228 G N 2.491 111.287 108.800 -0.006 0.000 2.246 228 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.227 228 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.227 228 G C -0.297 174.598 174.900 -0.008 0.000 0.404 228 G CA 0.774 45.866 45.100 -0.013 0.000 1.034 228 G HN 0.319 nan 8.290 nan 0.000 0.425 229 Q N 1.248 121.042 119.800 -0.009 0.000 2.394 229 Q HA 0.423 4.763 4.340 -0.000 0.000 0.261 229 Q C 0.306 176.302 176.000 -0.007 0.000 1.023 229 Q CA -0.932 54.868 55.803 -0.006 0.000 0.720 229 Q CB 1.432 30.168 28.738 -0.003 0.000 1.241 229 Q HN 0.467 nan 8.270 nan 0.000 0.483 230 V N 5.091 125.001 119.914 -0.007 0.000 2.539 230 V HA -0.078 4.042 4.120 -0.000 0.000 0.294 230 V C -0.039 176.051 176.094 -0.008 0.000 0.994 230 V CA 0.852 63.148 62.300 -0.007 0.000 1.169 230 V CB -0.783 31.038 31.823 -0.004 0.000 0.898 230 V HN 0.616 nan 8.190 nan 0.000 0.471 231 L N 4.924 126.140 121.223 -0.011 0.000 2.438 231 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 231 L C 0.192 177.051 176.870 -0.018 0.000 0.972 231 L CA 0.083 54.917 54.840 -0.011 0.000 0.831 231 L CB 2.590 44.645 42.059 -0.008 0.000 1.273 231 L HN 0.639 nan 8.230 nan 0.000 0.405 232 T N 0.618 115.159 114.554 -0.021 0.000 2.936 232 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 232 T C 0.806 175.492 174.700 -0.023 0.000 1.003 232 T CA 0.334 62.413 62.100 -0.034 0.000 1.005 232 T CB 1.575 70.419 68.868 -0.040 0.000 1.097 232 T HN 0.930 nan 8.240 nan 0.000 0.532 233 G N -1.435 107.350 108.800 -0.024 0.000 2.179 233 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.220 233 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.220 233 G C 0.347 175.244 174.900 -0.004 0.000 0.990 233 G CA -0.096 44.997 45.100 -0.011 0.000 0.646 233 G HN 1.064 nan 8.290 nan 0.000 0.517 234 L N -0.721 120.500 121.223 -0.004 0.000 2.472 234 L HA 0.812 5.152 4.340 -0.000 0.000 0.273 234 L C 0.953 177.826 176.870 0.005 0.000 1.254 234 L CA 1.393 56.234 54.840 0.001 0.000 0.823 234 L CB -0.050 42.010 42.059 0.001 0.000 1.096 234 L HN 2.162 nan 8.230 nan 0.000 0.521 235 S N -1.422 114.281 115.700 0.005 0.000 2.546 235 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 235 S C 1.127 175.731 174.600 0.007 0.000 1.121 235 S CA 0.569 58.773 58.200 0.006 0.000 0.887 235 S CB 0.414 63.617 63.200 0.005 0.000 1.094 235 S HN 2.141 nan 8.310 nan 0.000 0.474 236 T N 0.592 115.151 114.554 0.007 0.000 2.649 236 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 236 T C 1.938 176.642 174.700 0.006 0.000 1.036 236 T CA 3.666 65.770 62.100 0.007 0.000 1.157 236 T CB -1.331 67.541 68.868 0.006 0.000 0.861 236 T HN 1.240 nan 8.240 nan 0.000 0.445 237 E N 0.534 120.738 120.200 0.006 0.000 2.085 237 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 237 E C 2.439 179.042 176.600 0.006 0.000 0.994 237 E CA 2.527 58.931 56.400 0.006 0.000 0.801 237 E CB -1.683 28.020 29.700 0.005 0.000 0.743 237 E HN 0.978 nan 8.360 nan 0.000 0.453 238 Q N -0.207 119.596 119.800 0.006 0.000 2.079 238 Q HA 0.212 4.552 4.340 -0.000 0.000 0.200 238 Q C 2.860 178.864 176.000 0.007 0.000 0.974 238 Q CA 2.949 58.756 55.803 0.006 0.000 0.840 238 Q CB -1.546 27.195 28.738 0.005 0.000 0.898 238 Q HN 1.286 nan 8.270 nan 0.000 0.430 239 V N 1.340 121.258 119.914 0.007 0.000 2.255 239 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 239 V C 2.355 178.455 176.094 0.010 0.000 1.051 239 V CA 3.777 66.081 62.300 0.008 0.000 1.018 239 V CB -1.985 29.842 31.823 0.007 0.000 0.641 239 V HN 0.845 nan 8.190 nan 0.000 0.445 240 N N 0.239 118.945 118.700 0.010 0.000 2.069 240 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 240 N C 2.134 177.652 175.510 0.012 0.000 1.031 240 N CA 3.708 56.765 53.050 0.011 0.000 0.852 240 N CB -0.961 37.532 38.487 0.009 0.000 1.018 240 N HN 0.983 nan 8.380 nan 0.000 0.423 241 E N -0.125 120.082 120.200 0.011 0.000 2.118 241 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 241 E C 2.610 179.219 176.600 0.015 0.000 0.992 241 E CA 2.131 58.538 56.400 0.012 0.000 0.804 241 E CB -1.455 28.250 29.700 0.010 0.000 0.741 241 E HN 1.236 nan 8.360 nan 0.000 0.458 242 L N 0.330 121.563 121.223 0.016 0.000 2.156 242 L HA 0.380 4.720 4.340 -0.000 0.000 0.208 242 L C 3.209 180.096 176.870 0.028 0.000 1.095 242 L CA 2.484 57.336 54.840 0.020 0.000 0.770 242 L CB -1.562 40.507 42.059 0.016 0.000 0.914 242 L HN 0.795 nan 8.230 nan 0.000 0.439 243 I N -0.990 119.595 120.570 0.026 0.000 2.233 243 I HA 0.229 4.399 4.170 -0.000 0.000 0.243 243 I C 2.928 179.064 176.117 0.033 0.000 1.093 243 I CA 2.179 63.498 61.300 0.033 0.000 1.380 243 I CB -1.585 36.431 38.000 0.026 0.000 1.067 243 I HN 0.638 nan 8.210 nan 0.000 0.413 244 A N 0.817 123.651 122.820 0.024 0.000 1.972 244 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 244 A C 2.135 179.732 177.584 0.021 0.000 1.169 244 A CA 2.221 54.269 52.037 0.020 0.000 0.635 244 A CB -1.690 17.318 19.000 0.015 0.000 0.810 244 A HN 0.940 nan 8.150 nan 0.000 0.446 245 D N -2.222 118.192 120.400 0.024 0.000 2.312 245 D HA 0.281 4.921 4.640 -0.000 0.000 0.211 245 D C 1.744 178.063 176.300 0.032 0.000 0.964 245 D CA 1.451 55.466 54.000 0.025 0.000 0.877 245 D CB -0.699 40.117 40.800 0.025 0.000 0.924 245 D HN 1.592 nan 8.370 nan 0.000 0.515 246 G N -2.764 106.062 108.800 0.044 0.000 2.157 246 G HA2 0.045 4.004 3.960 -0.000 0.000 0.239 246 G HA3 0.045 4.004 3.960 -0.000 0.000 0.239 246 G C 1.346 176.313 174.900 0.112 0.000 0.982 246 G CA 1.482 46.617 45.100 0.059 0.000 0.650 246 G HN 1.201 nan 8.290 nan 0.000 0.527 247 T N 0.047 114.658 114.554 0.095 0.000 2.612 247 T HA 0.466 4.815 4.350 -0.000 0.000 0.259 247 T C 2.319 177.089 174.700 0.117 0.000 1.065 247 T CA 2.991 65.153 62.100 0.104 0.000 1.167 247 T CB -0.484 68.416 68.868 0.053 0.000 0.863 247 T HN 1.872 nan 8.240 nan 0.000 0.407 248 I N 1.914 122.524 120.570 0.068 0.000 2.494 248 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 248 I C -0.037 176.141 176.117 0.103 0.000 1.106 248 I CA -0.879 60.438 61.300 0.028 0.000 1.369 248 I CB -1.897 36.110 38.000 0.012 0.000 1.410 248 I HN 0.674 nan 8.210 nan 0.000 0.523 249 Y N 4.046 124.347 120.300 0.002 0.000 2.669 249 Y HA 0.882 5.432 4.550 -0.000 0.000 0.335 249 Y C 0.723 176.623 175.900 0.001 0.000 1.116 249 Y CA -1.104 56.997 58.100 0.002 0.000 1.081 249 Y CB 0.838 39.299 38.460 0.001 0.000 1.297 249 Y HN 2.001 nan 8.280 nan 0.000 0.484 250 G N 0.733 109.771 108.800 0.397 0.000 2.561 250 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.289 250 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.289 250 G C 0.856 175.803 174.900 0.080 0.000 1.169 250 G CA 0.519 45.764 45.100 0.243 0.000 0.980 250 G HN 1.865 nan 8.290 nan 0.000 0.550 251 G N -0.493 108.320 108.800 0.022 0.000 3.042 251 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 251 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 251 G C 1.486 176.369 174.900 -0.027 0.000 1.166 251 G CA 1.439 46.539 45.100 0.000 0.000 0.767 251 G HN 0.887 nan 8.290 nan 0.000 0.546 252 M N 0.490 120.053 119.600 -0.062 0.000 2.349 252 M HA 0.274 4.754 4.480 -0.000 0.000 0.266 252 M C 2.473 178.749 176.300 -0.041 0.000 1.076 252 M CA 1.297 56.549 55.300 -0.079 0.000 1.126 252 M CB -0.169 32.334 32.600 -0.160 0.000 1.392 252 M HN 0.115 nan 8.290 nan 0.000 0.440 253 L N -0.199 121.015 121.223 -0.016 0.000 1.973 253 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 253 L C 0.211 177.084 176.870 0.005 0.000 1.073 253 L CA 2.026 56.869 54.840 0.005 0.000 0.746 253 L CB -3.239 38.838 42.059 0.030 0.000 0.891 253 L HN 0.307 nan 8.230 nan 0.000 0.433 254 P HA -0.153 nan 4.420 nan 0.000 0.219 254 P C 1.433 178.735 177.300 0.003 0.000 1.146 254 P CA 1.438 64.542 63.100 0.007 0.000 0.808 254 P CB -0.142 31.563 31.700 0.009 0.000 0.779 255 K N -0.957 119.442 120.400 -0.002 0.000 2.097 255 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 255 K C 2.043 178.645 176.600 0.003 0.000 1.049 255 K CA 1.096 57.382 56.287 -0.002 0.000 0.933 255 K CB -0.481 32.013 32.500 -0.010 0.000 0.717 255 K HN 0.183 nan 8.250 nan 0.000 0.442 256 I N 0.612 121.182 120.570 0.000 0.000 2.584 256 I HA -0.142 4.028 4.170 -0.000 0.000 0.255 256 I C 2.516 178.638 176.117 0.007 0.000 1.145 256 I CA 0.364 61.667 61.300 0.004 0.000 1.462 256 I CB 0.107 38.107 38.000 -0.000 0.000 1.102 256 I HN 0.061 nan 8.210 nan 0.000 0.433 257 R N -0.121 120.383 120.500 0.006 0.000 2.120 257 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 257 R C 2.392 178.696 176.300 0.006 0.000 1.123 257 R CA 1.812 57.916 56.100 0.007 0.000 0.975 257 R CB -0.548 29.756 30.300 0.007 0.000 0.866 257 R HN 0.464 nan 8.270 nan 0.000 0.446 258 C N 0.055 119.358 119.300 0.006 0.000 2.541 258 C HA 0.071 4.531 4.460 -0.000 0.000 0.282 258 C C 2.909 177.905 174.990 0.009 0.000 1.263 258 C CA 1.032 60.053 59.018 0.006 0.000 1.709 258 C CB -0.971 26.773 27.740 0.006 0.000 2.097 258 C HN 0.680 nan 8.230 nan 0.000 0.480 259 A N 0.603 123.431 122.820 0.015 0.000 1.896 259 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 259 A C 2.153 179.748 177.584 0.018 0.000 1.206 259 A CA 2.425 54.475 52.037 0.022 0.000 0.647 259 A CB -1.004 18.014 19.000 0.030 0.000 0.828 259 A HN 0.709 nan 8.150 nan 0.000 0.455 260 L N -1.216 120.016 121.223 0.014 0.000 1.970 260 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 260 L C 2.721 179.596 176.870 0.008 0.000 1.071 260 L CA 2.045 56.892 54.840 0.011 0.000 0.751 260 L CB -0.876 41.188 42.059 0.009 0.000 0.889 260 L HN 0.506 nan 8.230 nan 0.000 0.432 261 E N 0.091 120.295 120.200 0.006 0.000 2.070 261 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 261 E C 2.222 178.823 176.600 0.002 0.000 1.004 261 E CA 1.383 57.784 56.400 0.003 0.000 0.805 261 E CB -0.228 29.472 29.700 0.001 0.000 0.744 261 E HN 0.526 nan 8.360 nan 0.000 0.451 262 A N 0.951 123.773 122.820 0.003 0.000 1.851 262 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 262 A C 2.462 180.047 177.584 0.001 0.000 1.195 262 A CA 1.589 53.627 52.037 0.001 0.000 0.622 262 A CB -1.010 17.991 19.000 0.002 0.000 0.831 262 A HN 0.230 nan 8.150 nan 0.000 0.444 263 V N 0.334 120.252 119.914 0.007 0.000 2.594 263 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 263 V C 2.492 178.589 176.094 0.005 0.000 1.069 263 V CA 2.689 64.994 62.300 0.008 0.000 1.082 263 V CB -0.497 31.337 31.823 0.017 0.000 0.680 263 V HN 0.804 nan 8.190 nan 0.000 0.469 264 Q N 0.279 120.081 119.800 0.004 0.000 2.096 264 Q HA 0.007 4.347 4.340 -0.000 0.000 0.197 264 Q C 1.489 177.488 176.000 -0.001 0.000 0.964 264 Q CA 1.404 57.208 55.803 0.002 0.000 0.838 264 Q CB -0.330 28.409 28.738 0.002 0.000 0.906 264 Q HN 0.632 nan 8.270 nan 0.000 0.444 265 G N -0.483 108.316 108.800 -0.002 0.000 3.343 265 G HA2 0.425 4.385 3.960 -0.000 0.000 0.279 265 G HA3 0.425 4.385 3.960 -0.000 0.000 0.279 265 G C 0.555 175.451 174.900 -0.006 0.000 0.919 265 G CA 0.152 45.249 45.100 -0.004 0.000 1.812 265 G HN 0.598 nan 8.290 nan 0.000 0.584 266 G N 0.544 109.340 108.800 -0.006 0.000 3.329 266 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 266 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 266 G C 0.773 175.666 174.900 -0.011 0.000 1.358 266 G CA 0.111 45.206 45.100 -0.009 0.000 0.856 266 G HN 1.247 nan 8.290 nan 0.000 0.551 267 V N 2.232 122.139 119.914 -0.012 0.000 2.843 267 V HA 0.225 4.345 4.120 -0.000 0.000 0.305 267 V C 1.846 177.933 176.094 -0.011 0.000 1.120 267 V CA 1.652 63.943 62.300 -0.016 0.000 1.254 267 V CB 0.894 32.709 31.823 -0.014 0.000 0.901 267 V HN 0.594 nan 8.190 nan 0.000 0.503 268 T N 2.067 116.610 114.554 -0.019 0.000 2.901 268 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 268 T C 0.744 175.452 174.700 0.013 0.000 1.035 268 T CA 1.203 63.298 62.100 -0.010 0.000 1.142 268 T CB 0.158 69.011 68.868 -0.025 0.000 0.869 268 T HN 0.847 nan 8.240 nan 0.000 0.442 269 S N 0.008 115.717 115.700 0.014 0.000 2.546 269 S HA 0.738 5.208 4.470 -0.000 0.000 0.274 269 S C -1.742 172.905 174.600 0.078 0.000 1.121 269 S CA -0.711 57.538 58.200 0.080 0.000 0.887 269 S CB 1.937 65.234 63.200 0.162 0.000 1.094 269 S HN 0.378 nan 8.310 nan 0.000 0.474 270 A N 3.369 126.295 122.820 0.176 0.000 2.357 270 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 270 A C -1.016 176.764 177.584 0.327 0.000 1.121 270 A CA -0.675 51.456 52.037 0.156 0.000 0.742 270 A CB 0.520 19.568 19.000 0.079 0.000 1.181 270 A HN 0.976 nan 8.150 nan 0.000 0.454 271 H N 2.638 121.728 119.070 0.033 0.000 2.551 271 H HA 0.416 4.972 4.556 -0.000 0.000 0.321 271 H C -0.834 174.515 175.328 0.035 0.000 1.028 271 H CA -0.709 55.362 56.048 0.039 0.000 1.215 271 H CB 1.742 31.538 29.762 0.058 0.000 1.414 271 H HN 0.515 nan 8.280 nan 0.000 0.480 272 I N 5.814 126.466 120.570 0.138 0.000 2.287 272 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 272 I C -0.134 176.024 176.117 0.069 0.000 1.069 272 I CA -0.000 61.347 61.300 0.079 0.000 1.237 272 I CB 0.209 38.232 38.000 0.038 0.000 1.418 272 I HN 0.422 nan 8.210 nan 0.000 0.481 273 I N 4.369 124.986 120.570 0.078 0.000 3.217 273 I HA 0.291 4.461 4.170 -0.000 0.000 0.308 273 I C 0.134 176.274 176.117 0.038 0.000 1.091 273 I CA -0.819 60.520 61.300 0.065 0.000 1.013 273 I CB 1.387 39.445 38.000 0.097 0.000 1.250 273 I HN 0.345 nan 8.210 nan 0.000 0.496 274 D N 1.695 122.114 120.400 0.032 0.000 2.441 274 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 274 D C 1.005 177.320 176.300 0.025 0.000 1.156 274 D CA -0.162 53.846 54.000 0.014 0.000 0.896 274 D CB 1.132 41.938 40.800 0.010 0.000 1.028 274 D HN 0.682 nan 8.370 nan 0.000 0.509 275 G N 2.716 111.523 108.800 0.012 0.000 2.653 275 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.212 275 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.212 275 G C 1.562 176.475 174.900 0.022 0.000 1.138 275 G CA 0.880 45.997 45.100 0.027 0.000 0.782 275 G HN 0.550 nan 8.290 nan 0.000 0.535 276 R N -0.204 120.299 120.500 0.005 0.000 2.161 276 R HA 0.402 4.742 4.340 -0.000 0.000 0.213 276 R C 1.137 177.454 176.300 0.028 0.000 1.055 276 R CA 0.754 56.858 56.100 0.007 0.000 0.996 276 R CB -0.599 29.695 30.300 -0.010 0.000 0.901 276 R HN 0.267 nan 8.270 nan 0.000 0.456 277 V N 3.419 123.353 119.914 0.033 0.000 2.508 277 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 277 V C -2.089 174.033 176.094 0.047 0.000 1.041 277 V CA -2.084 60.237 62.300 0.034 0.000 1.016 277 V CB 1.297 33.137 31.823 0.029 0.000 0.984 277 V HN 0.376 nan 8.190 nan 0.000 0.478 278 P HA 0.003 nan 4.420 nan 0.000 0.261 278 P C 0.062 177.378 177.300 0.028 0.000 1.183 278 P CA 0.443 63.567 63.100 0.041 0.000 0.761 278 P CB 0.045 31.761 31.700 0.028 0.000 0.785 279 N N 0.722 119.441 118.700 0.032 0.000 2.782 279 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 279 N C 1.170 176.678 175.510 -0.004 0.000 1.101 279 N CA 0.775 53.819 53.050 -0.010 0.000 0.764 279 N CB -1.856 36.600 38.487 -0.052 0.000 1.122 279 N HN 0.516 nan 8.380 nan 0.000 0.561 280 A N 0.111 122.963 122.820 0.053 0.000 1.940 280 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 280 A C 2.191 179.814 177.584 0.066 0.000 1.190 280 A CA 2.484 54.563 52.037 0.070 0.000 0.647 280 A CB -0.729 18.338 19.000 0.111 0.000 0.821 280 A HN 0.295 nan 8.150 nan 0.000 0.457 281 V N -0.203 119.752 119.914 0.068 0.000 2.270 281 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 281 V C 2.511 178.574 176.094 -0.051 0.000 1.043 281 V CA 1.883 64.204 62.300 0.036 0.000 1.014 281 V CB -1.146 30.672 31.823 -0.008 0.000 0.645 281 V HN 0.563 nan 8.190 nan 0.000 0.447 282 L N -0.146 120.974 121.223 -0.171 0.000 1.990 282 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 282 L C 2.590 179.278 176.870 -0.304 0.000 1.072 282 L CA 1.767 56.361 54.840 -0.412 0.000 0.755 282 L CB -0.833 40.885 42.059 -0.568 0.000 0.889 282 L HN 0.295 nan 8.230 nan 0.000 0.432 283 L N -0.478 120.656 121.223 -0.148 0.000 2.103 283 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 283 L C 2.268 179.160 176.870 0.035 0.000 1.080 283 L CA 1.337 56.152 54.840 -0.041 0.000 0.764 283 L CB -0.633 41.426 42.059 -0.001 0.000 0.890 283 L HN 0.288 nan 8.230 nan 0.000 0.435 284 E N -0.047 120.205 120.200 0.086 0.000 2.478 284 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 284 E C 1.751 178.514 176.600 0.271 0.000 1.045 284 E CA 0.302 56.838 56.400 0.226 0.000 0.868 284 E CB 0.169 30.076 29.700 0.346 0.000 0.885 284 E HN 0.702 nan 8.360 nan 0.000 0.505 285 I N -4.207 116.414 120.570 0.085 0.000 3.300 285 I HA 0.152 4.322 4.170 -0.000 0.000 0.279 285 I C 1.691 177.568 176.117 -0.399 0.000 1.172 285 I CA 0.172 61.366 61.300 -0.177 0.000 1.431 285 I CB -0.245 37.785 38.000 0.050 0.000 1.240 285 I HN -0.091 nan 8.210 nan 0.000 0.453 286 F N 2.627 122.410 119.950 -0.278 0.000 2.118 286 F HA 0.040 4.567 4.527 -0.000 0.000 0.293 286 F C 1.106 176.881 175.800 -0.041 0.000 1.102 286 F CA 0.402 58.286 58.000 -0.193 0.000 1.247 286 F CB -0.063 38.840 39.000 -0.161 0.000 1.017 286 F HN 0.009 nan 8.300 nan 0.000 0.475 287 T N 0.785 115.449 114.554 0.183 0.000 2.897 287 T HA 0.036 4.386 4.350 -0.000 0.000 0.294 287 T C 0.263 175.050 174.700 0.145 0.000 1.004 287 T CA -0.320 61.892 62.100 0.187 0.000 1.106 287 T CB 1.429 70.366 68.868 0.115 0.000 0.949 287 T HN 0.205 nan 8.240 nan 0.000 0.520 288 D N 3.315 123.807 120.400 0.153 0.000 2.137 288 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 288 D C 2.061 178.440 176.300 0.131 0.000 0.993 288 D CA 1.673 55.752 54.000 0.131 0.000 0.846 288 D CB -0.941 39.911 40.800 0.087 0.000 0.990 288 D HN 0.639 nan 8.370 nan 0.000 0.448 289 S N 0.017 115.767 115.700 0.082 0.000 2.233 289 S HA 0.403 4.873 4.470 -0.000 0.000 0.334 289 S C 1.121 175.724 174.600 0.005 0.000 1.401 289 S CA 0.982 59.204 58.200 0.037 0.000 2.486 289 S CB -1.023 62.192 63.200 0.024 0.000 0.525 289 S HN 1.044 nan 8.310 nan 0.000 0.348 290 G N -2.214 106.575 108.800 -0.017 0.000 2.299 290 G HA2 0.473 4.433 3.960 -0.000 0.000 0.312 290 G HA3 0.473 4.433 3.960 -0.000 0.000 0.312 290 G C 0.021 174.908 174.900 -0.022 0.000 1.654 290 G CA 0.094 45.167 45.100 -0.044 0.000 0.912 290 G HN 0.795 nan 8.290 nan 0.000 0.667 291 V N 1.572 121.491 119.914 0.008 0.000 2.809 291 V HA 0.191 4.311 4.120 -0.000 0.000 0.256 291 V C 1.988 178.084 176.094 0.002 0.000 1.080 291 V CA 2.141 64.447 62.300 0.009 0.000 1.102 291 V CB -0.529 31.307 31.823 0.021 0.000 0.705 291 V HN 0.923 nan 8.190 nan 0.000 0.475 292 G N -0.809 107.992 108.800 0.001 0.000 2.568 292 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 292 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 292 G C -0.317 174.564 174.900 -0.031 0.000 1.347 292 G CA -0.275 44.826 45.100 0.001 0.000 1.039 292 G HN 0.140 nan 8.290 nan 0.000 0.523 293 T N 0.123 114.668 114.554 -0.016 0.000 2.916 293 T HA 0.289 4.639 4.350 -0.000 0.000 0.303 293 T C -0.422 174.241 174.700 -0.062 0.000 1.025 293 T CA 0.459 62.544 62.100 -0.026 0.000 1.142 293 T CB 0.768 69.635 68.868 -0.003 0.000 0.947 293 T HN 0.332 nan 8.240 nan 0.000 0.544 294 L N 5.769 126.936 121.223 -0.093 0.000 2.388 294 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 294 L C -0.801 176.049 176.870 -0.033 0.000 0.995 294 L CA -0.386 54.361 54.840 -0.156 0.000 0.864 294 L CB 0.757 42.667 42.059 -0.248 0.000 1.216 294 L HN 0.650 nan 8.230 nan 0.000 0.430 295 I N 3.463 124.053 120.570 0.034 0.000 2.331 295 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 295 I C 0.068 176.215 176.117 0.051 0.000 0.998 295 I CA 0.324 61.646 61.300 0.037 0.000 1.267 295 I CB 1.698 39.722 38.000 0.040 0.000 1.386 295 I HN 0.791 nan 8.210 nan 0.000 0.476 296 S N 4.685 120.404 115.700 0.032 0.000 3.853 296 S HA 0.416 4.886 4.470 -0.000 0.000 0.186 296 S C 0.668 175.281 174.600 0.021 0.000 0.956 296 S CA 0.059 58.279 58.200 0.032 0.000 1.468 296 S CB 0.580 63.796 63.200 0.027 0.000 0.854 296 S HN 0.892 nan 8.310 nan 0.000 0.807 297 N N -0.554 118.155 118.700 0.015 0.000 3.010 297 N HA -0.118 4.622 4.740 -0.000 0.000 0.201 297 N C -0.279 175.236 175.510 0.009 0.000 0.941 297 N CA 0.720 53.777 53.050 0.011 0.000 1.048 297 N CB -0.762 37.731 38.487 0.011 0.000 1.021 297 N HN 0.717 nan 8.380 nan 0.000 0.545 298 R N 0.000 120.507 120.500 0.011 0.000 2.786 298 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 298 R CA 0.000 nan 56.100 nan 0.000 0.921 298 R CB 0.000 nan 30.300 nan 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535