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 3m2p_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLKIAVTGGT GFLGQYVVES IKNDGNTPII LTRSIGXXXX XDYEYRVSDY DATA SEQUENCE TLEDLINQLN DVDAVVHLAA TRGSQGKISE FHDNEILTQN LYDACYENNI DATA SEQUENCE SNIVYASTIS AYSDETSLPW NEKELPLPDL XYGVSKLACE HIGNIYSRKK DATA SEQUENCE GLCIKNLRFA HLYGFNEKNN YXINRFFRQA XXXXXXXXXX XSVAKREFLY DATA SEQUENCE AKDAAKSVIY ALKQEKVSGT FNIGSGDALT NYEVANTINN AFGNKXXXXX DATA SEQUENCE XXXXXXEGIH SSYXDSSKAK ELLDFSTDYN FATAVEEIHL LXRG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 0.000 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1 L N 2.528 123.750 121.223 -0.002 0.000 2.307 1 L HA 0.544 4.884 4.340 0.000 0.000 0.282 1 L C 0.105 176.974 176.870 -0.001 0.000 1.051 1 L CA -0.061 54.778 54.840 -0.002 0.000 0.804 1 L CB 0.973 43.029 42.059 -0.005 0.000 1.197 1 L HN 0.559 nan 8.230 nan 0.000 0.431 2 K N 4.508 124.909 120.400 0.000 0.000 2.248 2 K HA 0.533 4.853 4.320 0.000 0.000 0.281 2 K C -0.959 175.640 176.600 -0.001 0.000 1.054 2 K CA -0.149 56.138 56.287 -0.001 0.000 0.903 2 K CB 0.884 33.386 32.500 0.002 0.000 1.077 2 K HN 0.454 nan 8.250 nan 0.000 0.474 3 I N 3.163 123.729 120.570 -0.008 0.000 2.466 3 I HA 0.207 4.377 4.170 0.000 0.000 0.279 3 I C -0.071 176.040 176.117 -0.010 0.000 1.033 3 I CA -0.700 60.598 61.300 -0.004 0.000 1.123 3 I CB 1.741 39.736 38.000 -0.009 0.000 1.237 3 I HN 0.602 nan 8.210 nan 0.000 0.460 4 A N 6.086 128.912 122.820 0.010 0.000 2.407 4 A HA 0.621 4.941 4.320 0.000 0.000 0.248 4 A C -0.172 177.430 177.584 0.031 0.000 1.082 4 A CA -0.120 51.925 52.037 0.015 0.000 0.785 4 A CB 0.589 19.610 19.000 0.036 0.000 1.020 4 A HN 0.482 nan 8.150 nan 0.000 0.489 5 V N 2.809 122.736 119.914 0.021 0.000 2.385 5 V HA 0.184 4.304 4.120 0.000 0.000 0.277 5 V C 0.291 176.436 176.094 0.084 0.000 1.012 5 V CA -0.453 61.870 62.300 0.037 0.000 0.832 5 V CB 1.145 32.952 31.823 -0.028 0.000 1.028 5 V HN 0.950 nan 8.190 nan 0.000 0.436 6 T N 3.765 118.417 114.554 0.164 0.000 2.829 6 T HA 0.360 4.710 4.350 0.000 0.000 0.293 6 T C 1.192 175.987 174.700 0.158 0.000 0.970 6 T CA 1.519 63.768 62.100 0.249 0.000 1.168 6 T CB 0.325 69.421 68.868 0.380 0.000 0.911 6 T HN 1.470 nan 8.240 nan 0.000 0.535 7 G N 3.355 112.259 108.800 0.174 0.000 2.221 7 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 7 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 7 G C 0.724 175.666 174.900 0.070 0.000 1.041 7 G CA -0.045 45.121 45.100 0.109 0.000 0.807 7 G HN 1.123 nan 8.290 nan 0.000 0.502 8 G N -1.087 107.747 108.800 0.055 0.000 3.414 8 G HA2 0.397 4.357 3.960 0.000 0.000 0.258 8 G HA3 0.397 4.357 3.960 0.000 0.000 0.258 8 G C 0.853 175.754 174.900 0.002 0.000 1.348 8 G CA 1.200 46.295 45.100 -0.007 0.000 1.319 8 G HN 0.512 nan 8.290 nan 0.000 0.555 9 T N -0.900 113.693 114.554 0.065 0.000 2.975 9 T HA 0.318 4.668 4.350 0.000 0.000 0.261 9 T C 1.500 176.260 174.700 0.100 0.000 0.984 9 T CA 0.391 62.555 62.100 0.107 0.000 0.911 9 T CB 0.479 69.441 68.868 0.156 0.000 1.127 9 T HN 0.363 nan 8.240 nan 0.000 0.514 10 G N -0.212 108.643 108.800 0.092 0.000 2.532 10 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 10 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 10 G C 0.473 175.475 174.900 0.170 0.000 1.349 10 G CA -0.482 44.694 45.100 0.126 0.000 1.038 10 G HN 0.102 nan 8.290 nan 0.000 0.518 11 F N -0.029 119.950 119.950 0.049 0.000 2.011 11 F HA -0.127 4.400 4.527 0.000 0.000 0.296 11 F C 2.460 178.348 175.800 0.147 0.000 1.144 11 F CA 1.883 59.936 58.000 0.089 0.000 1.185 11 F CB -0.524 38.528 39.000 0.087 0.000 0.961 11 F HN 0.208 nan 8.300 nan 0.000 0.485 12 L N 0.889 122.116 121.223 0.005 0.000 2.079 12 L HA -0.050 4.290 4.340 0.000 0.000 0.210 12 L C 2.455 179.287 176.870 -0.064 0.000 1.081 12 L CA 2.223 56.977 54.840 -0.144 0.000 0.752 12 L CB -1.650 40.318 42.059 -0.150 0.000 0.896 12 L HN 0.292 nan 8.230 nan 0.000 0.433 13 G N -1.390 107.399 108.800 -0.019 0.000 2.476 13 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 13 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 13 G C 1.465 176.323 174.900 -0.071 0.000 1.164 13 G CA 0.851 45.932 45.100 -0.032 0.000 0.768 13 G HN 0.573 nan 8.290 nan 0.000 0.560 14 Q N -0.978 118.777 119.800 -0.075 0.000 2.224 14 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 14 Q C 2.232 178.104 176.000 -0.214 0.000 0.970 14 Q CA 0.888 56.609 55.803 -0.137 0.000 0.865 14 Q CB -0.130 28.530 28.738 -0.129 0.000 0.922 14 Q HN 0.693 nan 8.270 nan 0.000 0.445 15 Y N -0.710 119.456 120.300 -0.222 0.000 2.263 15 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 15 Y C 2.256 178.040 175.900 -0.193 0.000 1.130 15 Y CA 0.665 58.621 58.100 -0.240 0.000 1.179 15 Y CB -0.051 38.187 38.460 -0.369 0.000 0.998 15 Y HN -0.111 nan 8.280 nan 0.000 0.532 16 V N -1.192 118.705 119.914 -0.028 0.000 2.323 16 V HA -0.229 3.891 4.120 0.000 0.000 0.244 16 V C 2.177 178.214 176.094 -0.094 0.000 1.041 16 V CA 1.423 63.688 62.300 -0.058 0.000 1.025 16 V CB -0.629 31.157 31.823 -0.060 0.000 0.656 16 V HN 0.199 nan 8.190 nan 0.000 0.451 17 V N -0.006 119.810 119.914 -0.165 0.000 2.332 17 V HA -0.282 3.838 4.120 0.000 0.000 0.248 17 V C 2.552 178.496 176.094 -0.249 0.000 1.055 17 V CA 2.343 64.465 62.300 -0.298 0.000 1.038 17 V CB -0.575 30.931 31.823 -0.528 0.000 0.651 17 V HN 0.611 nan 8.190 nan 0.000 0.450 18 E N 0.508 120.618 120.200 -0.150 0.000 2.058 18 E HA -0.185 4.166 4.350 0.000 0.000 0.194 18 E C 2.345 178.940 176.600 -0.009 0.000 0.997 18 E CA 1.957 58.338 56.400 -0.033 0.000 0.801 18 E CB -0.418 29.266 29.700 -0.027 0.000 0.746 18 E HN 0.561 nan 8.360 nan 0.000 0.450 19 S N -0.169 115.521 115.700 -0.015 0.000 2.356 19 S HA -0.131 4.339 4.470 0.000 0.000 0.223 19 S C 2.018 176.623 174.600 0.008 0.000 1.032 19 S CA 1.335 59.542 58.200 0.012 0.000 1.005 19 S CB -0.367 62.843 63.200 0.017 0.000 0.867 19 S HN 0.294 nan 8.310 nan 0.000 0.449 20 I N 1.466 122.023 120.570 -0.023 0.000 2.264 20 I HA -0.218 3.952 4.170 0.000 0.000 0.248 20 I C 2.546 178.656 176.117 -0.010 0.000 1.111 20 I CA 1.192 62.477 61.300 -0.024 0.000 1.382 20 I CB -0.259 37.708 38.000 -0.054 0.000 1.060 20 I HN 0.247 nan 8.210 nan 0.000 0.418 21 K N 1.085 121.481 120.400 -0.007 0.000 2.026 21 K HA -0.172 4.148 4.320 0.000 0.000 0.208 21 K C 1.527 178.154 176.600 0.046 0.000 1.048 21 K CA 1.539 57.852 56.287 0.043 0.000 0.929 21 K CB -0.058 32.514 32.500 0.121 0.000 0.713 21 K HN 0.252 nan 8.250 nan 0.000 0.439 22 N N 1.351 120.078 118.700 0.045 0.000 2.609 22 N HA -0.117 4.623 4.740 0.000 0.000 0.190 22 N C 0.220 175.752 175.510 0.037 0.000 1.157 22 N CA 0.970 54.046 53.050 0.044 0.000 0.918 22 N CB 0.053 38.569 38.487 0.048 0.000 0.978 22 N HN 0.358 nan 8.380 nan 0.000 0.448 23 D N -1.517 118.900 120.400 0.029 0.000 2.503 23 D HA 0.213 4.853 4.640 0.000 0.000 0.218 23 D C 0.946 177.252 176.300 0.011 0.000 1.183 23 D CA 0.332 54.345 54.000 0.021 0.000 0.827 23 D CB 0.211 41.023 40.800 0.019 0.000 1.034 23 D HN 0.134 nan 8.370 nan 0.000 0.510 24 G N 0.355 109.165 108.800 0.016 0.000 2.159 24 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 24 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 24 G C 0.089 174.995 174.900 0.011 0.000 0.986 24 G CA -0.277 44.830 45.100 0.013 0.000 0.651 24 G HN 0.288 nan 8.290 nan 0.000 0.523 25 N N 0.028 118.734 118.700 0.009 0.000 2.483 25 N HA 0.616 5.356 4.740 0.000 0.000 0.285 25 N C -0.477 175.038 175.510 0.008 0.000 1.210 25 N CA -0.022 53.030 53.050 0.004 0.000 0.931 25 N CB 1.192 39.676 38.487 -0.005 0.000 1.220 25 N HN 0.041 nan 8.380 nan 0.000 0.542 26 T N 2.495 117.051 114.554 0.004 0.000 2.832 26 T HA 0.356 4.706 4.350 0.000 0.000 0.313 26 T C -2.431 172.255 174.700 -0.024 0.000 1.035 26 T CA -1.167 60.937 62.100 0.007 0.000 0.950 26 T CB 1.013 69.889 68.868 0.014 0.000 0.984 26 T HN 0.227 nan 8.240 nan 0.000 0.486 27 P HA 0.288 nan 4.420 nan 0.000 0.269 27 P C -0.561 176.666 177.300 -0.121 0.000 1.209 27 P CA -0.247 62.768 63.100 -0.142 0.000 0.776 27 P CB 0.555 32.058 31.700 -0.329 0.000 0.876 28 I N 3.417 123.918 120.570 -0.115 0.000 2.476 28 I HA 0.234 4.404 4.170 0.000 0.000 0.281 28 I C -0.230 175.811 176.117 -0.126 0.000 1.040 28 I CA -0.877 60.363 61.300 -0.100 0.000 1.094 28 I CB 1.122 39.098 38.000 -0.041 0.000 1.219 28 I HN 0.144 nan 8.210 nan 0.000 0.450 29 I N 6.945 127.382 120.570 -0.223 0.000 2.517 29 I HA 0.038 4.208 4.170 0.000 0.000 0.285 29 I C -0.155 175.932 176.117 -0.049 0.000 1.106 29 I CA 0.224 61.404 61.300 -0.200 0.000 1.402 29 I CB 0.292 38.028 38.000 -0.439 0.000 1.399 29 I HN 0.336 nan 8.210 nan 0.000 0.535 30 L N 6.808 128.046 121.223 0.026 0.000 2.282 30 L HA 0.653 4.993 4.340 0.000 0.000 0.288 30 L C 0.171 177.128 176.870 0.145 0.000 1.033 30 L CA 0.333 55.212 54.840 0.066 0.000 0.807 30 L CB 1.494 43.611 42.059 0.097 0.000 1.209 30 L HN 0.746 nan 8.230 nan 0.000 0.423 31 T N 2.857 117.480 114.554 0.116 0.000 2.821 31 T HA 0.439 4.789 4.350 0.000 0.000 0.306 31 T C 0.865 175.639 174.700 0.123 0.000 1.313 31 T CA -0.552 61.657 62.100 0.181 0.000 1.012 31 T CB 1.207 70.197 68.868 0.202 0.000 1.298 31 T HN 0.614 nan 8.240 nan 0.000 0.502 32 R N 0.714 121.324 120.500 0.182 0.000 2.051 32 R HA 0.244 4.584 4.340 0.000 0.000 0.225 32 R C 0.788 177.133 176.300 0.076 0.000 1.155 32 R CA 0.560 56.741 56.100 0.135 0.000 0.945 32 R CB -0.446 29.955 30.300 0.169 0.000 0.840 32 R HN 0.511 nan 8.270 nan 0.000 0.432 33 S N -0.671 115.075 115.700 0.077 0.000 2.677 33 S HA 0.548 5.018 4.470 0.000 0.000 0.304 33 S C -0.859 173.763 174.600 0.038 0.000 1.108 33 S CA -0.755 57.472 58.200 0.044 0.000 0.944 33 S CB 1.240 64.461 63.200 0.035 0.000 1.127 33 S HN 0.095 nan 8.310 nan 0.000 0.511 34 I N 2.420 122.987 120.570 -0.005 0.000 2.355 34 I HA 0.559 4.729 4.170 0.000 0.000 0.288 34 I C 0.623 176.717 176.117 -0.038 0.000 0.999 34 I CA -0.392 60.878 61.300 -0.049 0.000 1.163 34 I CB 1.353 39.265 38.000 -0.147 0.000 1.316 34 I HN 0.669 nan 8.210 nan 0.000 0.454 42 Y N -0.141 120.217 120.300 0.097 0.000 2.833 42 Y HA 0.495 5.045 4.550 0.000 0.000 0.323 42 Y C 0.829 176.725 175.900 -0.006 0.000 1.220 42 Y CA -1.393 56.695 58.100 -0.019 0.000 1.174 42 Y CB 0.368 38.750 38.460 -0.130 0.000 1.404 42 Y HN -0.139 nan 8.280 nan 0.000 0.607 43 E N 0.599 120.880 120.200 0.134 0.000 2.290 43 E HA 0.186 4.536 4.350 0.000 0.000 0.277 43 E C -1.974 174.611 176.600 -0.025 0.000 1.035 43 E CA -0.154 56.305 56.400 0.099 0.000 0.873 43 E CB 0.249 29.989 29.700 0.066 0.000 1.029 43 E HN 0.422 nan 8.360 nan 0.000 0.419 44 Y N 3.211 123.547 120.300 0.060 0.000 2.387 44 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 44 Y C 0.025 175.936 175.900 0.019 0.000 1.067 44 Y CA -0.871 57.254 58.100 0.042 0.000 1.114 44 Y CB 1.708 40.194 38.460 0.043 0.000 1.208 44 Y HN 0.395 nan 8.280 nan 0.000 0.458 45 R N 1.964 122.547 120.500 0.137 0.000 2.451 45 R HA 0.559 4.899 4.340 0.000 0.000 0.307 45 R C -1.584 174.739 176.300 0.038 0.000 0.965 45 R CA -0.883 55.256 56.100 0.066 0.000 0.865 45 R CB 1.875 32.185 30.300 0.018 0.000 1.174 45 R HN 0.384 nan 8.270 nan 0.000 0.455 46 V N 2.108 122.037 119.914 0.025 0.000 2.498 46 V HA 0.292 4.412 4.120 0.000 0.000 0.279 46 V C 0.298 176.344 176.094 -0.081 0.000 1.048 46 V CA 0.008 62.303 62.300 -0.007 0.000 0.967 46 V CB 1.383 33.210 31.823 0.006 0.000 0.988 46 V HN 0.785 nan 8.190 nan 0.000 0.473 47 S N 1.599 117.196 115.700 -0.171 0.000 2.627 47 S HA 0.495 4.965 4.470 0.000 0.000 0.283 47 S C 0.002 174.451 174.600 -0.252 0.000 1.127 47 S CA -0.458 57.573 58.200 -0.281 0.000 0.863 47 S CB 1.942 64.825 63.200 -0.529 0.000 1.121 47 S HN 0.894 nan 8.310 nan 0.000 0.479 48 D N 0.579 120.881 120.400 -0.164 0.000 2.369 48 D HA 0.123 4.763 4.640 0.000 0.000 0.211 48 D C -0.074 176.280 176.300 0.090 0.000 1.077 48 D CA -0.008 53.983 54.000 -0.015 0.000 0.842 48 D CB -0.552 40.256 40.800 0.013 0.000 0.947 48 D HN 0.562 nan 8.370 nan 0.000 0.509 49 Y N 0.171 120.481 120.300 0.016 0.000 4.272 49 Y HA -0.282 4.268 4.550 0.000 0.000 0.232 49 Y C 0.592 176.490 175.900 -0.004 0.000 1.149 49 Y CA 0.585 58.688 58.100 0.004 0.000 1.961 49 Y CB -2.834 35.632 38.460 0.010 0.000 1.611 49 Y HN 0.262 nan 8.280 nan 0.000 0.682 50 T N -2.440 112.163 114.554 0.082 0.000 2.882 50 T HA 0.352 4.702 4.350 0.000 0.000 0.287 50 T C 1.286 176.011 174.700 0.042 0.000 1.014 50 T CA -0.406 61.728 62.100 0.056 0.000 1.049 50 T CB 1.511 70.400 68.868 0.035 0.000 1.001 50 T HN 0.322 nan 8.240 nan 0.000 0.525 51 L N 0.504 121.750 121.223 0.039 0.000 2.013 51 L HA -0.134 4.206 4.340 0.000 0.000 0.212 51 L C 2.579 179.468 176.870 0.031 0.000 1.073 51 L CA 1.950 56.812 54.840 0.038 0.000 0.753 51 L CB -0.530 41.554 42.059 0.042 0.000 0.890 51 L HN 0.758 nan 8.230 nan 0.000 0.432 52 E N -0.240 119.975 120.200 0.025 0.000 2.072 52 E HA -0.245 4.105 4.350 0.000 0.000 0.191 52 E C 1.766 178.372 176.600 0.009 0.000 0.985 52 E CA 1.461 57.873 56.400 0.019 0.000 0.801 52 E CB -0.332 29.378 29.700 0.016 0.000 0.750 52 E HN 0.549 nan 8.360 nan 0.000 0.452 53 D N 0.484 120.883 120.400 -0.002 0.000 2.097 53 D HA -0.085 4.555 4.640 0.000 0.000 0.195 53 D C 2.159 178.442 176.300 -0.029 0.000 0.989 53 D CA 0.714 54.701 54.000 -0.022 0.000 0.827 53 D CB -0.121 40.654 40.800 -0.042 0.000 0.966 53 D HN 0.037 nan 8.370 nan 0.000 0.456 54 L N 0.251 121.460 121.223 -0.024 0.000 2.042 54 L HA -0.168 4.172 4.340 0.000 0.000 0.210 54 L C 2.538 179.412 176.870 0.006 0.000 1.076 54 L CA 0.752 55.582 54.840 -0.016 0.000 0.749 54 L CB -0.385 41.683 42.059 0.015 0.000 0.893 54 L HN 0.192 nan 8.230 nan 0.000 0.432 55 I N -0.017 120.564 120.570 0.018 0.000 2.248 55 I HA -0.338 3.832 4.170 0.000 0.000 0.248 55 I C 1.797 177.922 176.117 0.014 0.000 1.107 55 I CA 1.803 63.118 61.300 0.025 0.000 1.373 55 I CB -0.467 37.552 38.000 0.033 0.000 1.055 55 I HN 0.405 nan 8.210 nan 0.000 0.418 56 N N -0.155 118.548 118.700 0.005 0.000 2.333 56 N HA -0.115 4.625 4.740 0.000 0.000 0.178 56 N C 1.637 177.144 175.510 -0.004 0.000 1.018 56 N CA 0.427 53.478 53.050 0.001 0.000 0.882 56 N CB 0.077 38.563 38.487 -0.003 0.000 0.984 56 N HN 0.251 nan 8.380 nan 0.000 0.434 57 Q N 0.153 119.946 119.800 -0.013 0.000 2.472 57 Q HA 0.114 4.454 4.340 0.000 0.000 0.208 57 Q C 0.703 176.700 176.000 -0.004 0.000 0.958 57 Q CA 0.699 56.491 55.803 -0.018 0.000 0.932 57 Q CB 0.418 29.127 28.738 -0.048 0.000 1.007 57 Q HN 0.483 nan 8.270 nan 0.000 0.508 58 L N 0.618 121.844 121.223 0.005 0.000 3.229 58 L HA 0.138 4.478 4.340 0.000 0.000 0.286 58 L C 0.789 177.666 176.870 0.013 0.000 1.239 58 L CA -0.180 54.668 54.840 0.013 0.000 1.035 58 L CB 0.182 42.256 42.059 0.025 0.000 1.408 58 L HN 0.061 nan 8.230 nan 0.000 0.593 59 N N -0.555 118.150 118.700 0.008 0.000 2.457 59 N HA -0.157 4.583 4.740 0.000 0.000 0.180 59 N C 0.870 176.382 175.510 0.004 0.000 1.050 59 N CA 1.087 54.141 53.050 0.006 0.000 0.906 59 N CB -0.191 38.299 38.487 0.005 0.000 0.968 59 N HN 0.386 nan 8.380 nan 0.000 0.445 60 D N -0.525 119.879 120.400 0.005 0.000 2.462 60 D HA 0.101 4.741 4.640 0.000 0.000 0.221 60 D C -0.356 175.948 176.300 0.006 0.000 1.173 60 D CA -0.515 53.488 54.000 0.005 0.000 0.831 60 D CB -0.210 40.593 40.800 0.005 0.000 1.001 60 D HN -0.033 nan 8.370 nan 0.000 0.499 61 V N 1.116 121.035 119.914 0.009 0.000 2.567 61 V HA 0.138 4.258 4.120 0.000 0.000 0.289 61 V C 0.836 176.937 176.094 0.012 0.000 1.049 61 V CA -0.326 61.981 62.300 0.011 0.000 0.969 61 V CB 2.028 33.862 31.823 0.018 0.000 0.995 61 V HN 0.017 nan 8.190 nan 0.000 0.471 62 D N 2.081 122.487 120.400 0.011 0.000 2.379 62 D HA 0.338 4.978 4.640 0.000 0.000 0.218 62 D C 0.412 176.721 176.300 0.016 0.000 1.006 62 D CA 0.873 54.879 54.000 0.009 0.000 0.893 62 D CB 1.258 42.061 40.800 0.004 0.000 1.019 62 D HN 0.630 nan 8.370 nan 0.000 0.503 63 A N 0.345 123.178 122.820 0.022 0.000 2.594 63 A HA 0.574 4.894 4.320 0.000 0.000 0.295 63 A C -1.273 176.339 177.584 0.047 0.000 1.071 63 A CA -0.522 51.535 52.037 0.033 0.000 0.685 63 A CB 1.832 20.846 19.000 0.024 0.000 1.285 63 A HN -0.107 nan 8.150 nan 0.000 0.405 64 V N 0.861 120.819 119.914 0.073 0.000 2.604 64 V HA 0.580 4.700 4.120 0.000 0.000 0.305 64 V C -0.583 175.586 176.094 0.126 0.000 1.043 64 V CA -0.582 61.779 62.300 0.102 0.000 0.888 64 V CB 1.794 33.696 31.823 0.132 0.000 0.995 64 V HN 0.715 nan 8.190 nan 0.000 0.429 65 V N 3.770 123.759 119.914 0.125 0.000 2.357 65 V HA 0.348 4.468 4.120 0.000 0.000 0.284 65 V C -0.072 176.143 176.094 0.202 0.000 1.018 65 V CA -0.537 61.846 62.300 0.138 0.000 0.841 65 V CB 1.135 33.003 31.823 0.076 0.000 0.991 65 V HN 0.934 nan 8.190 nan 0.000 0.437 66 H N 6.183 125.331 119.070 0.131 0.000 2.724 66 H HA 0.403 4.959 4.556 0.000 0.000 0.278 66 H C 0.048 175.406 175.328 0.050 0.000 1.159 66 H CA -0.570 55.559 56.048 0.136 0.000 1.254 66 H CB 0.926 30.848 29.762 0.267 0.000 1.412 66 H HN 0.672 nan 8.280 nan 0.000 0.488 67 L N 3.538 124.686 121.223 -0.125 0.000 2.664 67 L HA 0.357 4.697 4.340 0.000 0.000 0.233 67 L C 1.256 177.994 176.870 -0.220 0.000 1.113 67 L CA -0.235 54.480 54.840 -0.208 0.000 0.896 67 L CB 0.147 42.168 42.059 -0.063 0.000 1.163 67 L HN 0.442 nan 8.230 nan 0.000 0.497 68 A N 1.524 124.226 122.820 -0.197 0.000 2.548 68 A HA 0.557 4.878 4.320 0.000 0.000 0.247 68 A C 0.349 177.867 177.584 -0.110 0.000 1.067 68 A CA 0.622 52.595 52.037 -0.106 0.000 0.757 68 A CB -0.160 18.770 19.000 -0.118 0.000 0.996 68 A HN 0.374 nan 8.150 nan 0.000 0.504 69 A N 2.450 125.255 122.820 -0.024 0.000 2.604 69 A HA 0.699 5.019 4.320 0.000 0.000 0.295 69 A C -0.217 177.409 177.584 0.070 0.000 1.067 69 A CA -0.387 51.681 52.037 0.051 0.000 0.683 69 A CB 0.989 20.055 19.000 0.111 0.000 1.281 69 A HN 0.778 nan 8.150 nan 0.000 0.407 70 T N 0.865 115.473 114.554 0.091 0.000 2.767 70 T HA 0.309 4.659 4.350 0.000 0.000 0.288 70 T C 1.422 176.183 174.700 0.102 0.000 0.963 70 T CA -0.118 62.004 62.100 0.036 0.000 1.019 70 T CB 0.864 69.697 68.868 -0.060 0.000 0.923 70 T HN 0.701 nan 8.240 nan 0.000 0.468 71 R N 3.195 123.724 120.500 0.049 0.000 2.189 71 R HA 0.194 4.534 4.340 0.000 0.000 0.218 71 R C 1.042 177.383 176.300 0.069 0.000 1.074 71 R CA 1.084 57.219 56.100 0.059 0.000 0.991 71 R CB -0.489 29.780 30.300 -0.051 0.000 0.883 71 R HN 0.901 nan 8.270 nan 0.000 0.457 72 G N -1.013 107.695 108.800 -0.152 0.000 2.881 72 G HA2 -0.271 3.689 3.960 0.000 0.000 0.681 72 G HA3 -0.271 3.689 3.960 0.000 0.000 0.681 72 G C 0.137 174.993 174.900 -0.073 0.000 1.567 72 G CA -0.035 44.893 45.100 -0.287 0.000 1.013 72 G HN 0.540 nan 8.290 nan 0.000 0.580 73 S N -1.600 114.057 115.700 -0.070 0.000 2.661 73 S HA 0.174 4.644 4.470 0.000 0.000 0.275 73 S C 1.333 175.935 174.600 0.004 0.000 1.075 73 S CA 0.799 58.990 58.200 -0.015 0.000 1.251 73 S CB 0.492 63.676 63.200 -0.026 0.000 1.167 73 S HN 0.621 nan 8.310 nan 0.000 0.648 74 Q N 1.519 121.315 119.800 -0.007 0.000 2.302 74 Q HA 0.275 4.615 4.340 0.000 0.000 0.202 74 Q C 1.427 177.453 176.000 0.044 0.000 0.936 74 Q CA 1.211 57.019 55.803 0.008 0.000 0.886 74 Q CB 0.003 28.734 28.738 -0.012 0.000 0.986 74 Q HN 0.935 nan 8.270 nan 0.000 0.487 75 G N 1.439 110.293 108.800 0.091 0.000 2.142 75 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 75 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 75 G C -0.167 174.811 174.900 0.130 0.000 1.015 75 G CA 0.060 45.237 45.100 0.129 0.000 0.716 75 G HN 0.167 nan 8.290 nan 0.000 0.508 76 K N -0.487 119.990 120.400 0.129 0.000 2.292 76 K HA 0.527 4.847 4.320 0.000 0.000 0.257 76 K C 1.058 177.743 176.600 0.141 0.000 0.940 76 K CA -1.080 55.261 56.287 0.091 0.000 0.811 76 K CB 1.788 34.302 32.500 0.023 0.000 1.120 76 K HN 0.018 nan 8.250 nan 0.000 0.428 77 I N 2.781 123.411 120.570 0.101 0.000 2.567 77 I HA -0.263 3.907 4.170 0.000 0.000 0.257 77 I C 1.982 177.936 176.117 -0.272 0.000 1.184 77 I CA 1.646 62.983 61.300 0.062 0.000 1.451 77 I CB -0.194 37.812 38.000 0.011 0.000 1.089 77 I HN 0.723 nan 8.210 nan 0.000 0.441 78 S N -0.348 115.205 115.700 -0.245 0.000 2.419 78 S HA -0.206 4.264 4.470 0.000 0.000 0.233 78 S C 1.757 176.200 174.600 -0.261 0.000 1.016 78 S CA 1.204 59.226 58.200 -0.297 0.000 0.974 78 S CB -0.829 62.353 63.200 -0.030 0.000 0.786 78 S HN 0.638 nan 8.310 nan 0.000 0.492 79 E N 0.183 120.206 120.200 -0.296 0.000 2.401 79 E HA -0.028 4.322 4.350 0.000 0.000 0.199 79 E C 0.564 176.791 176.600 -0.622 0.000 1.023 79 E CA 0.963 57.066 56.400 -0.494 0.000 0.859 79 E CB -0.246 29.018 29.700 -0.728 0.000 0.780 79 E HN 0.771 nan 8.360 nan 0.000 0.523 80 F N -1.494 118.376 119.950 -0.134 0.000 2.706 80 F HA 0.167 4.694 4.527 0.000 0.000 0.313 80 F C 1.691 177.490 175.800 -0.003 0.000 1.096 80 F CA -0.224 57.742 58.000 -0.055 0.000 1.219 80 F CB 0.329 39.304 39.000 -0.040 0.000 1.051 80 F HN -0.008 nan 8.300 nan 0.000 0.568 81 H N 0.086 119.243 119.070 0.144 0.000 2.456 81 H HA -0.137 4.419 4.556 0.000 0.000 0.296 81 H C 1.475 176.837 175.328 0.056 0.000 1.079 81 H CA 1.431 57.533 56.048 0.090 0.000 1.322 81 H CB -0.311 29.487 29.762 0.060 0.000 1.388 81 H HN 0.274 nan 8.280 nan 0.000 0.538 82 D N 0.121 120.614 120.400 0.154 0.000 2.117 82 D HA -0.103 4.537 4.640 0.000 0.000 0.198 82 D C 1.765 178.102 176.300 0.061 0.000 0.982 82 D CA 1.042 55.092 54.000 0.082 0.000 0.828 82 D CB -0.014 40.811 40.800 0.041 0.000 0.967 82 D HN 0.427 nan 8.370 nan 0.000 0.464 83 N N 0.001 118.756 118.700 0.092 0.000 2.069 83 N HA -0.162 4.578 4.740 0.000 0.000 0.191 83 N C 1.595 177.151 175.510 0.077 0.000 1.031 83 N CA 1.092 54.199 53.050 0.095 0.000 0.852 83 N CB -0.060 38.528 38.487 0.168 0.000 1.018 83 N HN 0.312 nan 8.380 nan 0.000 0.423 84 E N 1.015 121.276 120.200 0.103 0.000 2.038 84 E HA -0.172 4.178 4.350 0.000 0.000 0.195 84 E C 2.076 178.676 176.600 -0.000 0.000 1.000 84 E CA 0.912 57.347 56.400 0.059 0.000 0.803 84 E CB -0.156 29.611 29.700 0.111 0.000 0.750 84 E HN 0.379 nan 8.360 nan 0.000 0.448 85 I N 1.281 121.862 120.570 0.018 0.000 2.091 85 I HA -0.317 3.853 4.170 0.000 0.000 0.239 85 I C 2.748 178.833 176.117 -0.053 0.000 1.061 85 I CA 1.153 62.449 61.300 -0.008 0.000 1.317 85 I CB -0.495 37.515 38.000 0.017 0.000 1.031 85 I HN 0.184 nan 8.210 nan 0.000 0.401 86 L N 0.484 121.674 121.223 -0.055 0.000 2.021 86 L HA -0.301 4.039 4.340 0.000 0.000 0.215 86 L C 2.681 179.400 176.870 -0.251 0.000 1.074 86 L CA 2.080 56.852 54.840 -0.113 0.000 0.760 86 L CB -0.445 41.517 42.059 -0.162 0.000 0.889 86 L HN 0.280 nan 8.230 nan 0.000 0.433 87 T N -1.009 113.374 114.554 -0.286 0.000 2.720 87 T HA -0.318 4.032 4.350 0.000 0.000 0.268 87 T C 1.704 175.922 174.700 -0.804 0.000 1.037 87 T CA 1.940 63.657 62.100 -0.638 0.000 1.144 87 T CB -0.169 68.476 68.868 -0.372 0.000 0.864 87 T HN 0.481 nan 8.240 nan 0.000 0.444 88 Q N 0.691 120.250 119.800 -0.402 0.000 2.079 88 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 88 Q C 2.067 177.933 176.000 -0.224 0.000 0.974 88 Q CA 1.491 57.119 55.803 -0.293 0.000 0.840 88 Q CB -0.152 28.543 28.738 -0.071 0.000 0.898 88 Q HN 0.634 nan 8.270 nan 0.000 0.430 89 N N 0.034 118.640 118.700 -0.156 0.000 2.084 89 N HA -0.175 4.565 4.740 0.000 0.000 0.190 89 N C 1.743 177.194 175.510 -0.099 0.000 1.030 89 N CA 0.933 53.942 53.050 -0.069 0.000 0.849 89 N CB -0.112 38.370 38.487 -0.009 0.000 1.012 89 N HN 0.154 nan 8.380 nan 0.000 0.423 90 L N 0.891 121.978 121.223 -0.225 0.000 1.956 90 L HA -0.223 4.117 4.340 0.000 0.000 0.216 90 L C 1.693 178.477 176.870 -0.142 0.000 1.073 90 L CA 1.786 56.485 54.840 -0.236 0.000 0.762 90 L CB -1.113 40.633 42.059 -0.521 0.000 0.889 90 L HN 0.187 nan 8.230 nan 0.000 0.433 91 Y N 0.051 120.181 120.300 -0.284 0.000 2.207 91 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 91 Y C 2.627 178.450 175.900 -0.129 0.000 1.156 91 Y CA 1.109 59.006 58.100 -0.338 0.000 1.182 91 Y CB -1.294 36.673 38.460 -0.822 0.000 0.979 91 Y HN 0.338 nan 8.280 nan 0.000 0.521 92 D N -0.392 120.041 120.400 0.055 0.000 2.117 92 D HA -0.144 4.496 4.640 0.000 0.000 0.197 92 D C 2.311 178.734 176.300 0.204 0.000 0.987 92 D CA 1.429 55.559 54.000 0.216 0.000 0.829 92 D CB -0.356 40.539 40.800 0.159 0.000 0.961 92 D HN 0.305 nan 8.370 nan 0.000 0.460 93 A N 0.321 123.211 122.820 0.117 0.000 1.902 93 A HA -0.198 4.122 4.320 0.000 0.000 0.217 93 A C 2.602 180.257 177.584 0.118 0.000 1.181 93 A CA 1.439 53.537 52.037 0.101 0.000 0.623 93 A CB -0.890 18.145 19.000 0.058 0.000 0.818 93 A HN 0.361 nan 8.150 nan 0.000 0.443 94 C N -2.493 116.891 119.300 0.140 0.000 2.453 94 C HA -0.063 4.397 4.460 0.000 0.000 0.277 94 C C 2.444 177.522 174.990 0.147 0.000 1.262 94 C CA 0.888 59.985 59.018 0.132 0.000 1.718 94 C CB -1.604 26.226 27.740 0.150 0.000 2.031 94 C HN 0.722 nan 8.230 nan 0.000 0.480 95 Y N 2.287 122.650 120.300 0.106 0.000 2.069 95 Y HA -0.262 4.288 4.550 0.000 0.000 0.278 95 Y C 2.495 178.436 175.900 0.070 0.000 1.175 95 Y CA 2.144 60.305 58.100 0.102 0.000 1.134 95 Y CB -0.394 38.158 38.460 0.153 0.000 0.965 95 Y HN 0.268 nan 8.280 nan 0.000 0.498 96 E N 0.091 120.397 120.200 0.177 0.000 2.160 96 E HA -0.206 4.144 4.350 0.000 0.000 0.195 96 E C 1.401 177.985 176.600 -0.027 0.000 0.991 96 E CA 1.182 57.621 56.400 0.065 0.000 0.810 96 E CB -0.393 29.378 29.700 0.119 0.000 0.742 96 E HN 0.549 nan 8.360 nan 0.000 0.466 97 N N 0.370 119.065 118.700 -0.008 0.000 2.280 97 N HA -0.025 4.715 4.740 0.000 0.000 0.192 97 N C -0.120 175.364 175.510 -0.044 0.000 1.109 97 N CA 0.044 53.084 53.050 -0.017 0.000 0.855 97 N CB 0.109 38.603 38.487 0.013 0.000 0.974 97 N HN 0.139 nan 8.380 nan 0.000 0.482 98 N N -0.041 118.601 118.700 -0.096 0.000 2.741 98 N HA -0.183 4.557 4.740 0.000 0.000 0.250 98 N C -1.102 174.383 175.510 -0.042 0.000 1.115 98 N CA 0.296 53.282 53.050 -0.107 0.000 0.724 98 N CB -1.083 37.346 38.487 -0.096 0.000 1.090 98 N HN 0.244 nan 8.380 nan 0.000 0.558 99 I N 0.331 120.897 120.570 -0.006 0.000 2.342 99 I HA 0.163 4.333 4.170 0.000 0.000 0.291 99 I C 1.140 177.280 176.117 0.038 0.000 1.010 99 I CA 0.013 61.326 61.300 0.021 0.000 1.308 99 I CB 1.433 39.457 38.000 0.040 0.000 1.400 99 I HN 0.252 nan 8.210 nan 0.000 0.488 100 S N 2.751 118.468 115.700 0.029 0.000 2.631 100 S HA 0.074 4.544 4.470 0.000 0.000 0.246 100 S C 0.654 175.267 174.600 0.022 0.000 1.068 100 S CA -0.408 57.811 58.200 0.032 0.000 0.995 100 S CB -0.124 63.093 63.200 0.028 0.000 0.944 100 S HN 0.687 nan 8.310 nan 0.000 0.529 101 N N 1.481 120.195 118.700 0.024 0.000 2.421 101 N HA 0.378 5.118 4.740 0.000 0.000 0.260 101 N C -1.428 174.105 175.510 0.038 0.000 1.173 101 N CA -0.026 53.038 53.050 0.024 0.000 0.960 101 N CB 0.163 38.661 38.487 0.017 0.000 1.273 101 N HN 0.319 nan 8.380 nan 0.000 0.497 102 I N 2.836 123.429 120.570 0.038 0.000 2.582 102 I HA 0.299 4.469 4.170 0.000 0.000 0.292 102 I C -0.600 175.573 176.117 0.093 0.000 1.066 102 I CA -0.903 60.441 61.300 0.074 0.000 1.053 102 I CB 2.257 40.287 38.000 0.049 0.000 1.241 102 I HN 0.062 nan 8.210 nan 0.000 0.421 103 V N 5.594 125.592 119.914 0.140 0.000 2.495 103 V HA 0.369 4.489 4.120 0.000 0.000 0.298 103 V C -1.297 174.941 176.094 0.240 0.000 1.031 103 V CA -0.758 61.626 62.300 0.139 0.000 0.871 103 V CB 1.838 33.710 31.823 0.081 0.000 0.988 103 V HN 0.542 nan 8.190 nan 0.000 0.432 104 Y N 3.836 124.189 120.300 0.087 0.000 2.350 104 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 104 Y C 0.277 176.177 175.900 -0.001 0.000 0.961 104 Y CA -0.951 57.217 58.100 0.114 0.000 1.100 104 Y CB 1.536 40.107 38.460 0.184 0.000 1.179 104 Y HN 0.715 nan 8.280 nan 0.000 0.454 105 A N 5.172 127.570 122.820 -0.702 0.000 2.544 105 A HA 0.421 4.741 4.320 0.000 0.000 0.301 105 A C 0.247 177.384 177.584 -0.744 0.000 1.368 105 A CA 0.341 52.096 52.037 -0.471 0.000 1.045 105 A CB -0.436 18.486 19.000 -0.130 0.000 1.129 105 A HN 0.739 nan 8.150 nan 0.000 0.540 106 S N 1.377 116.809 115.700 -0.445 0.000 2.521 106 S HA 0.784 5.254 4.470 0.000 0.000 0.278 106 S C 0.413 174.936 174.600 -0.129 0.000 1.140 106 S CA 0.258 58.335 58.200 -0.204 0.000 1.028 106 S CB 1.264 64.460 63.200 -0.006 0.000 1.203 106 S HN 0.977 nan 8.310 nan 0.000 0.491 107 T N -0.150 114.323 114.554 -0.135 0.000 2.868 107 T HA 0.447 4.797 4.350 0.000 0.000 0.306 107 T C 0.510 175.132 174.700 -0.130 0.000 1.224 107 T CA -0.583 61.472 62.100 -0.074 0.000 1.012 107 T CB 1.102 69.927 68.868 -0.072 0.000 1.221 107 T HN 0.533 nan 8.240 nan 0.000 0.499 108 I N 2.090 122.633 120.570 -0.044 0.000 3.111 108 I HA 0.105 4.275 4.170 0.000 0.000 0.272 108 I C 1.515 177.597 176.117 -0.059 0.000 1.268 108 I CA 0.715 62.025 61.300 0.018 0.000 1.467 108 I CB 0.116 38.153 38.000 0.062 0.000 1.087 108 I HN 0.501 nan 8.210 nan 0.000 0.467 109 S N 0.906 116.553 115.700 -0.089 0.000 2.660 109 S HA 0.142 4.612 4.470 0.000 0.000 0.223 109 S C 1.893 176.327 174.600 -0.276 0.000 0.963 109 S CA 0.645 58.797 58.200 -0.081 0.000 0.932 109 S CB -0.030 63.223 63.200 0.088 0.000 0.775 109 S HN 0.610 nan 8.310 nan 0.000 0.531 110 A N 0.235 122.769 122.820 -0.478 0.000 2.067 110 A HA 0.092 4.412 4.320 0.000 0.000 0.219 110 A C 0.258 177.415 177.584 -0.710 0.000 1.158 110 A CA 0.856 52.513 52.037 -0.635 0.000 0.661 110 A CB -0.215 18.289 19.000 -0.827 0.000 0.801 110 A HN 0.470 nan 8.150 nan 0.000 0.452 111 Y N -1.135 118.869 120.300 -0.492 0.000 2.457 111 Y HA 0.492 5.042 4.550 0.000 0.000 0.333 111 Y C 1.305 176.625 175.900 -0.967 0.000 1.119 111 Y CA -0.563 56.952 58.100 -0.975 0.000 1.143 111 Y CB 1.651 39.034 38.460 -1.795 0.000 1.230 111 Y HN 0.123 nan 8.280 nan 0.000 0.469 112 S N -1.490 113.791 115.700 -0.699 0.000 2.761 112 S HA 0.055 4.525 4.470 0.000 0.000 0.273 112 S C -0.247 174.314 174.600 -0.066 0.000 1.073 112 S CA -0.099 57.917 58.200 -0.307 0.000 1.048 112 S CB -0.320 62.762 63.200 -0.197 0.000 0.955 112 S HN 0.587 nan 8.310 nan 0.000 0.500 113 D N 2.635 122.972 120.400 -0.106 0.000 2.349 113 D HA 0.189 4.829 4.640 0.000 0.000 0.266 113 D C 0.847 177.354 176.300 0.345 0.000 1.293 113 D CA 0.261 54.309 54.000 0.079 0.000 0.926 113 D CB 0.758 41.566 40.800 0.014 0.000 1.090 113 D HN 0.415 nan 8.370 nan 0.000 0.502 114 E N 1.731 122.071 120.200 0.232 0.000 2.268 114 E HA -0.126 4.224 4.350 0.000 0.000 0.195 114 E C 1.431 178.088 176.600 0.095 0.000 0.995 114 E CA 0.693 57.197 56.400 0.173 0.000 0.836 114 E CB 0.205 29.977 29.700 0.120 0.000 0.763 114 E HN 0.531 nan 8.360 nan 0.000 0.491 115 T N -0.127 114.489 114.554 0.103 0.000 2.822 115 T HA -0.139 4.211 4.350 0.000 0.000 0.270 115 T C 1.840 176.579 174.700 0.065 0.000 1.064 115 T CA 1.276 63.417 62.100 0.068 0.000 1.131 115 T CB -0.087 68.816 68.868 0.058 0.000 0.858 115 T HN 0.002 nan 8.240 nan 0.000 0.483 116 S N -0.497 115.285 115.700 0.137 0.000 2.524 116 S HA 0.352 4.822 4.470 0.000 0.000 0.215 116 S C 0.522 175.121 174.600 -0.001 0.000 0.986 116 S CA -0.348 57.938 58.200 0.143 0.000 0.911 116 S CB -0.096 63.270 63.200 0.277 0.000 0.805 116 S HN 0.341 nan 8.310 nan 0.000 0.501 117 L N 3.659 124.724 121.223 -0.262 0.000 2.514 117 L HA 0.166 4.506 4.340 0.000 0.000 0.280 117 L C -1.712 175.015 176.870 -0.237 0.000 1.223 117 L CA -1.165 53.285 54.840 -0.650 0.000 0.864 117 L CB -0.199 41.272 42.059 -0.980 0.000 1.118 117 L HN 0.190 nan 8.230 nan 0.000 0.494 118 P HA 0.000 nan 4.420 nan 0.000 0.275 118 P C -1.209 175.921 177.300 -0.284 0.000 1.228 118 P CA -0.408 62.530 63.100 -0.269 0.000 0.786 118 P CB 0.504 32.234 31.700 0.051 0.000 0.927 119 W N 3.045 124.186 121.300 -0.265 0.000 2.322 119 W HA 0.129 4.789 4.660 0.000 0.000 0.307 119 W C 0.778 177.065 176.519 -0.387 0.000 1.220 119 W CA -0.134 56.928 57.345 -0.472 0.000 1.210 119 W CB 0.113 28.984 29.460 -0.981 0.000 1.223 119 W HN 0.437 nan 8.180 nan 0.000 0.511 120 N N 0.706 119.367 118.700 -0.066 0.000 2.518 120 N HA 0.158 4.898 4.740 0.000 0.000 0.284 120 N C 0.154 175.650 175.510 -0.023 0.000 1.230 120 N CA -0.558 52.476 53.050 -0.026 0.000 0.941 120 N CB 0.656 39.151 38.487 0.013 0.000 1.219 120 N HN 0.188 nan 8.380 nan 0.000 0.560 121 E N -0.638 119.587 120.200 0.041 0.000 2.516 121 E HA 0.019 4.369 4.350 0.000 0.000 0.199 121 E C 0.444 177.070 176.600 0.043 0.000 1.069 121 E CA 0.606 57.049 56.400 0.071 0.000 0.876 121 E CB 0.016 29.722 29.700 0.010 0.000 0.843 121 E HN 0.413 nan 8.360 nan 0.000 0.530 122 K N 0.448 120.863 120.400 0.024 0.000 2.379 122 K HA 0.046 4.366 4.320 0.000 0.000 0.194 122 K C 0.339 176.952 176.600 0.022 0.000 1.031 122 K CA 0.077 56.374 56.287 0.017 0.000 1.037 122 K CB 0.286 32.792 32.500 0.010 0.000 0.824 122 K HN 0.107 nan 8.250 nan 0.000 0.516 123 E N 1.723 121.936 120.200 0.020 0.000 2.366 123 E HA -0.011 4.339 4.350 0.000 0.000 0.266 123 E C -0.435 176.195 176.600 0.050 0.000 1.015 123 E CA -0.038 56.365 56.400 0.006 0.000 0.906 123 E CB 0.272 29.902 29.700 -0.117 0.000 0.979 123 E HN 0.023 nan 8.360 nan 0.000 0.443 124 L N 7.048 128.277 121.223 0.011 0.000 2.601 124 L HA 0.071 4.411 4.340 0.000 0.000 0.277 124 L C -1.785 175.079 176.870 -0.009 0.000 1.219 124 L CA -1.339 53.501 54.840 -0.001 0.000 0.915 124 L CB 0.051 42.097 42.059 -0.021 0.000 1.160 124 L HN 0.588 nan 8.230 nan 0.000 0.494 125 P HA 0.068 nan 4.420 nan 0.000 0.268 125 P C -0.574 176.652 177.300 -0.123 0.000 1.204 125 P CA -0.127 62.907 63.100 -0.111 0.000 0.768 125 P CB 0.653 32.273 31.700 -0.132 0.000 0.842 126 L N 5.876 126.994 121.223 -0.175 0.000 2.470 126 L HA 0.410 4.751 4.340 0.000 0.000 0.256 126 L C -2.623 174.137 176.870 -0.184 0.000 1.357 126 L CA -2.072 52.675 54.840 -0.154 0.000 0.902 126 L CB 1.076 43.050 42.059 -0.141 0.000 1.121 126 L HN 0.184 nan 8.230 nan 0.000 0.507 127 P HA 0.138 nan 4.420 nan 0.000 0.267 127 P C -0.307 176.917 177.300 -0.127 0.000 1.200 127 P CA 0.312 63.305 63.100 -0.179 0.000 0.772 127 P CB 0.861 32.455 31.700 -0.177 0.000 0.855 128 D N 0.716 121.055 120.400 -0.102 0.000 2.474 128 D HA 0.230 4.870 4.640 0.000 0.000 0.213 128 D C 0.093 176.379 176.300 -0.023 0.000 1.120 128 D CA 0.305 54.269 54.000 -0.061 0.000 0.836 128 D CB 0.277 41.044 40.800 -0.055 0.000 1.019 128 D HN 0.168 nan 8.370 nan 0.000 0.507 132 G N 1.248 109.776 108.800 -0.453 0.000 2.446 132 G HA2 -0.201 3.760 3.960 0.000 0.000 0.217 132 G HA3 -0.201 3.760 3.960 0.000 0.000 0.217 132 G C 1.428 176.091 174.900 -0.395 0.000 1.168 132 G CA 2.050 46.879 45.100 -0.451 0.000 0.771 132 G HN 0.340 nan 8.290 nan 0.000 0.551 133 V N 0.688 120.414 119.914 -0.313 0.000 2.392 133 V HA -0.197 3.923 4.120 0.000 0.000 0.249 133 V C 2.988 178.949 176.094 -0.221 0.000 1.059 133 V CA 2.253 64.421 62.300 -0.222 0.000 1.051 133 V CB -0.516 31.213 31.823 -0.156 0.000 0.658 133 V HN 0.441 nan 8.190 nan 0.000 0.455 134 S N -1.130 114.370 115.700 -0.332 0.000 2.387 134 S HA -0.133 4.337 4.470 0.000 0.000 0.226 134 S C 2.090 176.588 174.600 -0.171 0.000 1.026 134 S CA 0.947 59.015 58.200 -0.221 0.000 0.972 134 S CB -0.140 62.892 63.200 -0.280 0.000 0.814 134 S HN 0.442 nan 8.310 nan 0.000 0.477 135 K N 1.298 121.521 120.400 -0.296 0.000 2.148 135 K HA 0.088 4.408 4.320 0.000 0.000 0.204 135 K C 1.987 178.511 176.600 -0.126 0.000 1.050 135 K CA 0.627 56.806 56.287 -0.180 0.000 0.942 135 K CB -0.677 31.604 32.500 -0.365 0.000 0.724 135 K HN 0.401 nan 8.250 nan 0.000 0.446 136 L N 0.411 121.530 121.223 -0.174 0.000 2.083 136 L HA -0.175 4.165 4.340 0.000 0.000 0.209 136 L C 2.445 179.293 176.870 -0.036 0.000 1.083 136 L CA 1.194 55.961 54.840 -0.123 0.000 0.752 136 L CB -0.527 41.478 42.059 -0.089 0.000 0.899 136 L HN 0.110 nan 8.230 nan 0.000 0.433 137 A N -0.826 121.978 122.820 -0.026 0.000 1.873 137 A HA -0.219 4.101 4.320 0.000 0.000 0.215 137 A C 2.388 179.963 177.584 -0.015 0.000 1.186 137 A CA 1.730 53.780 52.037 0.022 0.000 0.616 137 A CB -1.099 17.913 19.000 0.021 0.000 0.823 137 A HN 0.529 nan 8.150 nan 0.000 0.442 138 C N -0.633 118.615 119.300 -0.087 0.000 2.425 138 C HA -0.089 4.371 4.460 0.000 0.000 0.277 138 C C 2.584 177.350 174.990 -0.374 0.000 1.280 138 C CA 1.026 59.909 59.018 -0.224 0.000 1.744 138 C CB -1.375 26.192 27.740 -0.290 0.000 1.989 138 C HN 0.666 nan 8.230 nan 0.000 0.491 139 E N -0.199 119.794 120.200 -0.345 0.000 2.049 139 E HA -0.240 4.110 4.350 0.000 0.000 0.198 139 E C 1.989 178.414 176.600 -0.291 0.000 1.007 139 E CA 1.423 57.622 56.400 -0.334 0.000 0.809 139 E CB -0.226 29.266 29.700 -0.346 0.000 0.749 139 E HN 0.733 nan 8.360 nan 0.000 0.450 140 H N -0.145 118.867 119.070 -0.095 0.000 2.436 140 H HA 0.012 4.568 4.556 0.000 0.000 0.294 140 H C 2.281 177.602 175.328 -0.011 0.000 1.048 140 H CA 0.754 56.769 56.048 -0.056 0.000 1.353 140 H CB -0.018 29.713 29.762 -0.052 0.000 1.414 140 H HN 0.195 nan 8.280 nan 0.000 0.536 141 I N 0.181 120.818 120.570 0.112 0.000 2.208 141 I HA -0.208 3.962 4.170 0.000 0.000 0.245 141 I C 2.714 178.953 176.117 0.204 0.000 1.097 141 I CA 1.395 62.795 61.300 0.168 0.000 1.363 141 I CB -0.438 37.631 38.000 0.115 0.000 1.051 141 I HN 0.226 nan 8.210 nan 0.000 0.413 142 G N 0.410 109.235 108.800 0.041 0.000 2.408 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 142 G C 1.345 176.199 174.900 -0.077 0.000 1.150 142 G CA 0.835 45.837 45.100 -0.162 0.000 0.776 142 G HN 0.440 nan 8.290 nan 0.000 0.542 143 N N 0.339 119.020 118.700 -0.031 0.000 2.058 143 N HA -0.077 4.663 4.740 0.000 0.000 0.191 143 N C 2.158 177.691 175.510 0.038 0.000 1.037 143 N CA 1.040 54.089 53.050 -0.002 0.000 0.848 143 N CB -0.191 38.316 38.487 0.034 0.000 1.021 143 N HN 0.261 nan 8.380 nan 0.000 0.422 144 I N 0.368 120.984 120.570 0.076 0.000 2.113 144 I HA -0.361 3.809 4.170 0.000 0.000 0.242 144 I C 1.794 177.908 176.117 -0.004 0.000 1.064 144 I CA 1.497 62.816 61.300 0.032 0.000 1.320 144 I CB -0.468 37.552 38.000 0.033 0.000 1.028 144 I HN 0.206 nan 8.210 nan 0.000 0.406 145 Y N 0.772 121.033 120.300 -0.065 0.000 2.151 145 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 145 Y C 2.929 178.781 175.900 -0.079 0.000 1.166 145 Y CA 1.872 59.922 58.100 -0.083 0.000 1.163 145 Y CB -0.649 37.744 38.460 -0.112 0.000 0.974 145 Y HN 0.125 nan 8.280 nan 0.000 0.511 146 S N -0.398 115.333 115.700 0.051 0.000 2.348 146 S HA -0.170 4.300 4.470 0.000 0.000 0.221 146 S C 2.047 176.650 174.600 0.005 0.000 1.033 146 S CA 1.309 59.515 58.200 0.011 0.000 1.010 146 S CB -0.199 62.991 63.200 -0.017 0.000 0.891 146 S HN 0.408 nan 8.310 nan 0.000 0.442 147 R N 1.050 121.545 120.500 -0.008 0.000 2.075 147 R HA 0.027 4.367 4.340 0.000 0.000 0.232 147 R C 2.274 178.556 176.300 -0.031 0.000 1.126 147 R CA 1.124 57.214 56.100 -0.016 0.000 0.963 147 R CB -0.167 30.122 30.300 -0.018 0.000 0.858 147 R HN 0.347 nan 8.270 nan 0.000 0.435 148 K N 0.215 120.576 120.400 -0.064 0.000 2.168 148 K HA 0.049 4.369 4.320 0.000 0.000 0.201 148 K C 1.602 178.140 176.600 -0.103 0.000 1.049 148 K CA 0.632 56.859 56.287 -0.100 0.000 0.974 148 K CB 0.273 32.680 32.500 -0.156 0.000 0.792 148 K HN -0.003 nan 8.250 nan 0.000 0.463 149 K N 0.027 120.360 120.400 -0.112 0.000 2.358 149 K HA 0.102 4.422 4.320 0.000 0.000 0.197 149 K C 0.461 177.150 176.600 0.148 0.000 1.025 149 K CA 0.474 56.736 56.287 -0.041 0.000 1.104 149 K CB 1.180 33.547 32.500 -0.222 0.000 0.855 149 K HN 0.352 nan 8.250 nan 0.000 0.531 150 G N 1.993 110.843 108.800 0.082 0.000 2.153 150 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 150 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 150 G C 0.081 175.037 174.900 0.093 0.000 0.994 150 G CA -0.103 45.047 45.100 0.084 0.000 0.698 150 G HN 0.081 nan 8.290 nan 0.000 0.521 151 L N -0.732 120.556 121.223 0.107 0.000 2.474 151 L HA 0.500 4.840 4.340 0.000 0.000 0.259 151 L C 1.217 178.099 176.870 0.020 0.000 1.232 151 L CA -0.021 54.860 54.840 0.068 0.000 0.821 151 L CB 0.985 43.074 42.059 0.051 0.000 1.108 151 L HN 0.259 nan 8.230 nan 0.000 0.495 152 C N 2.168 121.467 119.300 -0.002 0.000 3.401 152 C HA 0.438 4.898 4.460 0.000 0.000 0.204 152 C C 0.324 175.309 174.990 -0.009 0.000 1.522 152 C CA -1.066 57.955 59.018 0.005 0.000 1.409 152 C CB -1.448 26.304 27.740 0.020 0.000 1.967 152 C HN 0.431 nan 8.230 nan 0.000 0.496 153 I N 1.945 122.481 120.570 -0.058 0.000 2.529 153 I HA 0.157 4.327 4.170 0.000 0.000 0.284 153 I C 0.223 176.350 176.117 0.018 0.000 1.082 153 I CA 0.572 61.824 61.300 -0.080 0.000 1.406 153 I CB 0.744 38.584 38.000 -0.266 0.000 1.405 153 I HN 0.333 nan 8.210 nan 0.000 0.548 154 K N 5.457 125.903 120.400 0.078 0.000 2.449 154 K HA 0.326 4.646 4.320 0.000 0.000 0.257 154 K C -0.926 175.771 176.600 0.162 0.000 0.989 154 K CA -0.445 55.945 56.287 0.172 0.000 0.916 154 K CB 0.857 33.461 32.500 0.174 0.000 1.136 154 K HN 0.467 nan 8.250 nan 0.000 0.439 155 N N 3.265 122.045 118.700 0.133 0.000 2.420 155 N HA 0.126 4.866 4.740 0.000 0.000 0.262 155 N C -0.901 174.637 175.510 0.047 0.000 1.144 155 N CA -0.177 52.937 53.050 0.106 0.000 0.952 155 N CB 0.576 39.075 38.487 0.020 0.000 1.081 155 N HN 0.216 nan 8.380 nan 0.000 0.480 156 L N 3.244 124.398 121.223 -0.114 0.000 2.264 156 L HA 0.368 4.708 4.340 0.000 0.000 0.287 156 L C 0.318 176.867 176.870 -0.536 0.000 1.039 156 L CA -0.575 54.041 54.840 -0.373 0.000 0.829 156 L CB 0.798 42.413 42.059 -0.740 0.000 1.211 156 L HN 0.373 nan 8.230 nan 0.000 0.427 157 R N 3.188 123.517 120.500 -0.285 0.000 2.325 157 R HA 0.284 4.624 4.340 0.000 0.000 0.323 157 R C -0.749 175.476 176.300 -0.124 0.000 1.177 157 R CA -0.374 55.613 56.100 -0.189 0.000 1.018 157 R CB 0.167 30.425 30.300 -0.070 0.000 1.070 157 R HN 0.261 nan 8.270 nan 0.000 0.495 158 F N 1.385 121.329 119.950 -0.011 0.000 2.418 158 F HA 0.227 4.754 4.527 0.000 0.000 0.341 158 F C 1.295 177.092 175.800 -0.005 0.000 1.120 158 F CA -0.453 57.547 58.000 -0.001 0.000 1.232 158 F CB 0.513 39.500 39.000 -0.021 0.000 1.175 158 F HN 0.469 nan 8.300 nan 0.000 0.569 159 A N 2.588 125.560 122.820 0.253 0.000 2.251 159 A HA 0.247 4.567 4.320 0.000 0.000 0.278 159 A C -0.166 177.423 177.584 0.009 0.000 1.206 159 A CA -0.595 51.477 52.037 0.058 0.000 0.822 159 A CB -0.063 19.021 19.000 0.139 0.000 1.187 159 A HN 0.704 nan 8.150 nan 0.000 0.504 160 H N 0.093 119.237 119.070 0.123 0.000 2.975 160 H HA 0.204 4.760 4.556 0.000 0.000 0.303 160 H C -0.463 175.033 175.328 0.280 0.000 1.023 160 H CA 0.494 56.617 56.048 0.125 0.000 1.473 160 H CB -0.183 29.539 29.762 -0.066 0.000 1.498 160 H HN 0.335 nan 8.280 nan 0.000 0.549 161 L N 4.818 126.266 121.223 0.375 0.000 2.343 161 L HA 0.329 4.669 4.340 0.000 0.000 0.275 161 L C -0.215 176.990 176.870 0.558 0.000 1.056 161 L CA -0.967 54.092 54.840 0.365 0.000 0.804 161 L CB 0.646 42.800 42.059 0.158 0.000 1.203 161 L HN 0.576 nan 8.230 nan 0.000 0.440 162 Y N 0.132 120.695 120.300 0.438 0.000 2.609 162 Y HA 0.966 5.516 4.550 0.000 0.000 0.342 162 Y C -0.153 176.108 175.900 0.601 0.000 1.058 162 Y CA -0.885 57.513 58.100 0.497 0.000 1.055 162 Y CB 1.798 40.543 38.460 0.475 0.000 1.292 162 Y HN 0.659 nan 8.280 nan 0.000 0.476 163 G N 0.437 109.686 108.800 0.748 0.000 2.500 163 G HA2 0.348 4.308 3.960 0.000 0.000 0.299 163 G HA3 0.348 4.308 3.960 0.000 0.000 0.299 163 G C -2.397 172.936 174.900 0.721 0.000 1.242 163 G CA -0.936 44.594 45.100 0.716 0.000 0.859 163 G HN 0.708 nan 8.290 nan 0.000 0.481 164 F N 1.548 121.836 119.950 0.563 0.000 2.411 164 F HA 0.613 5.140 4.527 0.000 0.000 0.350 164 F C 0.734 176.750 175.800 0.360 0.000 1.114 164 F CA -0.631 57.558 58.000 0.315 0.000 1.135 164 F CB 0.869 39.989 39.000 0.200 0.000 1.120 164 F HN 0.652 nan 8.300 nan 0.000 0.495 165 N N 3.117 121.654 118.700 -0.272 0.000 2.771 165 N HA -0.241 4.499 4.740 0.000 0.000 0.249 165 N C -0.916 174.576 175.510 -0.029 0.000 1.069 165 N CA 0.941 53.780 53.050 -0.351 0.000 0.688 165 N CB -0.814 37.189 38.487 -0.808 0.000 0.928 165 N HN 0.835 nan 8.380 nan 0.000 0.551 166 E N 0.585 120.776 120.200 -0.016 0.000 2.191 166 E HA 0.268 4.619 4.350 0.000 0.000 0.278 166 E C -0.693 175.867 176.600 -0.067 0.000 0.972 166 E CA -0.860 55.415 56.400 -0.208 0.000 0.804 166 E CB 0.616 29.957 29.700 -0.599 0.000 1.110 166 E HN 0.007 nan 8.360 nan 0.000 0.394 167 K N 3.618 123.989 120.400 -0.049 0.000 2.268 167 K HA 0.227 4.547 4.320 0.000 0.000 0.276 167 K C -0.550 176.054 176.600 0.007 0.000 1.080 167 K CA -0.086 56.232 56.287 0.051 0.000 0.910 167 K CB 0.365 32.895 32.500 0.050 0.000 1.163 167 K HN 0.729 nan 8.250 nan 0.000 0.465 168 N N 0.844 119.565 118.700 0.035 0.000 3.341 168 N HA -0.134 4.606 4.740 0.000 0.000 0.350 168 N C -0.510 175.004 175.510 0.007 0.000 0.956 168 N CA -0.277 52.780 53.050 0.011 0.000 1.258 168 N CB -0.306 38.160 38.487 -0.034 0.000 3.092 168 N HN 0.321 nan 8.380 nan 0.000 1.417 169 N N -0.582 118.100 118.700 -0.030 0.000 2.818 169 N HA 0.382 5.122 4.740 0.000 0.000 0.312 169 N C 0.884 176.355 175.510 -0.065 0.000 1.368 169 N CA 0.067 53.100 53.050 -0.029 0.000 0.817 169 N CB -1.271 37.205 38.487 -0.018 0.000 1.116 169 N HN 0.642 nan 8.380 nan 0.000 0.519 173 N N 2.332 120.871 118.700 -0.268 0.000 2.058 173 N HA -0.226 4.514 4.740 0.000 0.000 0.200 173 N C 1.910 177.373 175.510 -0.079 0.000 1.033 173 N CA 2.611 55.611 53.050 -0.083 0.000 0.880 173 N CB -0.333 38.131 38.487 -0.038 0.000 1.069 173 N HN 0.201 nan 8.380 nan 0.000 0.461 174 R N -0.149 120.237 120.500 -0.189 0.000 2.103 174 R HA -0.080 4.260 4.340 0.000 0.000 0.242 174 R C 2.308 178.495 176.300 -0.189 0.000 1.142 174 R CA 1.122 57.087 56.100 -0.224 0.000 0.960 174 R CB -1.433 28.653 30.300 -0.358 0.000 0.858 174 R HN 0.333 nan 8.270 nan 0.000 0.439 175 F N 0.096 119.908 119.950 -0.230 0.000 2.095 175 F HA -0.029 4.498 4.527 0.000 0.000 0.298 175 F C 2.080 177.930 175.800 0.084 0.000 1.104 175 F CA 0.540 58.434 58.000 -0.176 0.000 1.232 175 F CB -0.989 37.930 39.000 -0.134 0.000 0.987 175 F HN 0.004 nan 8.300 nan 0.000 0.475 176 F N 0.475 120.579 119.950 0.255 0.000 1.997 176 F HA -0.174 4.353 4.527 0.000 0.000 0.296 176 F C 2.485 178.366 175.800 0.135 0.000 1.160 176 F CA 1.171 59.278 58.000 0.178 0.000 1.176 176 F CB -1.568 37.500 39.000 0.115 0.000 0.964 176 F HN -0.165 nan 8.300 nan 0.000 0.484 177 R N 0.137 120.815 120.500 0.295 0.000 2.273 177 R HA -0.360 3.980 4.340 0.000 0.000 0.229 177 R C 2.335 178.717 176.300 0.137 0.000 1.104 177 R CA 2.943 59.136 56.100 0.155 0.000 0.870 177 R CB -1.553 28.791 30.300 0.074 0.000 0.894 177 R HN 0.473 nan 8.270 nan 0.000 0.421 178 Q N 1.050 120.897 119.800 0.078 0.000 1.998 178 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 178 Q C 1.543 177.708 176.000 0.276 0.000 1.002 178 Q CA 1.746 57.597 55.803 0.081 0.000 0.858 178 Q CB -1.232 27.427 28.738 -0.131 0.000 0.932 178 Q HN 0.675 nan 8.270 nan 0.000 0.416 192 V N 0.815 120.727 119.914 -0.004 0.000 3.137 192 V HA 0.660 4.780 4.120 0.000 0.000 0.236 192 V C 0.916 177.018 176.094 0.013 0.000 1.260 192 V CA 1.125 63.423 62.300 -0.003 0.000 1.244 192 V CB 0.105 31.921 31.823 -0.012 0.000 1.016 192 V HN 0.783 nan 8.190 nan 0.000 0.477 193 A N 1.511 124.339 122.820 0.013 0.000 2.483 193 A HA 0.390 4.710 4.320 0.000 0.000 0.238 193 A C 0.071 177.686 177.584 0.051 0.000 1.070 193 A CA 0.262 52.320 52.037 0.034 0.000 0.770 193 A CB -0.101 18.910 19.000 0.019 0.000 1.008 193 A HN 0.647 nan 8.150 nan 0.000 0.497 194 K N 1.545 122.000 120.400 0.093 0.000 2.221 194 K HA 0.550 4.870 4.320 0.000 0.000 0.258 194 K C -0.657 176.022 176.600 0.132 0.000 0.944 194 K CA -0.417 55.928 56.287 0.097 0.000 0.823 194 K CB 1.955 34.500 32.500 0.075 0.000 1.113 194 K HN 0.747 nan 8.250 nan 0.000 0.431 195 R N 1.648 122.170 120.500 0.036 0.000 2.686 195 R HA 0.191 4.531 4.340 0.000 0.000 0.283 195 R C -0.977 175.205 176.300 -0.196 0.000 0.978 195 R CA -0.880 55.162 56.100 -0.097 0.000 0.897 195 R CB 2.272 32.350 30.300 -0.370 0.000 1.192 195 R HN 0.606 nan 8.270 nan 0.000 0.457 196 E N 3.007 123.179 120.200 -0.046 0.000 2.105 196 E HA 0.176 4.526 4.350 0.000 0.000 0.285 196 E C -1.144 175.407 176.600 -0.082 0.000 1.055 196 E CA -0.253 56.154 56.400 0.012 0.000 0.843 196 E CB 0.474 30.261 29.700 0.144 0.000 1.067 196 E HN 0.271 nan 8.360 nan 0.000 0.398 197 F N 4.485 124.532 119.950 0.162 0.000 2.420 197 F HA 0.351 4.879 4.527 0.000 0.000 0.342 197 F C -0.126 175.964 175.800 0.483 0.000 1.113 197 F CA -0.997 57.155 58.000 0.255 0.000 1.059 197 F CB 1.103 40.036 39.000 -0.111 0.000 1.128 197 F HN 0.359 nan 8.300 nan 0.000 0.475 198 L N 5.150 126.820 121.223 0.744 0.000 2.372 198 L HA 0.448 4.788 4.340 0.000 0.000 0.274 198 L C -1.266 175.744 176.870 0.233 0.000 0.988 198 L CA -0.771 54.379 54.840 0.516 0.000 0.833 198 L CB 0.508 42.755 42.059 0.313 0.000 1.236 198 L HN 0.478 nan 8.230 nan 0.000 0.410 199 Y N 4.290 124.493 120.300 -0.161 0.000 2.805 199 Y HA 0.131 4.681 4.550 0.000 0.000 0.331 199 Y C 1.373 176.910 175.900 -0.604 0.000 1.241 199 Y CA 0.442 58.085 58.100 -0.762 0.000 1.546 199 Y CB 1.013 39.174 38.460 -0.499 0.000 1.248 199 Y HN 0.855 nan 8.280 nan 0.000 0.559 200 A N 6.214 128.540 122.820 -0.824 0.000 1.986 200 A HA -0.224 4.096 4.320 0.000 0.000 0.220 200 A C 2.353 179.180 177.584 -1.262 0.000 1.171 200 A CA 1.936 53.296 52.037 -1.129 0.000 0.640 200 A CB -0.478 17.535 19.000 -1.645 0.000 0.811 200 A HN 0.864 nan 8.150 nan 0.000 0.451 201 K N -0.692 118.762 120.400 -1.577 0.000 2.057 201 K HA -0.186 4.134 4.320 0.000 0.000 0.207 201 K C 1.389 177.690 176.600 -0.498 0.000 1.049 201 K CA 1.609 57.323 56.287 -0.956 0.000 0.931 201 K CB -0.181 31.613 32.500 -1.176 0.000 0.714 201 K HN 0.409 nan 8.250 nan 0.000 0.440 202 D N 0.039 120.183 120.400 -0.427 0.000 2.144 202 D HA -0.112 4.528 4.640 0.000 0.000 0.200 202 D C 1.679 177.988 176.300 0.014 0.000 0.978 202 D CA 1.151 55.145 54.000 -0.010 0.000 0.833 202 D CB -0.056 40.846 40.800 0.170 0.000 0.961 202 D HN 0.271 nan 8.370 nan 0.000 0.470 203 A N 0.888 123.581 122.820 -0.211 0.000 1.969 203 A HA -0.003 4.317 4.320 0.000 0.000 0.218 203 A C 2.280 179.712 177.584 -0.253 0.000 1.169 203 A CA 1.906 53.758 52.037 -0.308 0.000 0.635 203 A CB -0.473 18.077 19.000 -0.750 0.000 0.810 203 A HN 0.227 nan 8.150 nan 0.000 0.445 204 A N 0.063 122.725 122.820 -0.263 0.000 1.898 204 A HA -0.136 4.184 4.320 0.000 0.000 0.216 204 A C 2.105 179.674 177.584 -0.026 0.000 1.181 204 A CA 1.906 53.862 52.037 -0.136 0.000 0.620 204 A CB -0.485 18.438 19.000 -0.128 0.000 0.819 204 A HN 0.557 nan 8.150 nan 0.000 0.442 205 K N 0.585 120.991 120.400 0.010 0.000 2.044 205 K HA -0.225 4.095 4.320 0.000 0.000 0.210 205 K C 2.252 178.919 176.600 0.112 0.000 1.049 205 K CA 2.236 58.599 56.287 0.126 0.000 0.927 205 K CB -0.274 32.334 32.500 0.180 0.000 0.713 205 K HN 0.595 nan 8.250 nan 0.000 0.443 206 S N -0.108 115.512 115.700 -0.135 0.000 2.399 206 S HA -0.101 4.369 4.470 0.000 0.000 0.231 206 S C 2.013 176.519 174.600 -0.157 0.000 1.022 206 S CA 1.316 59.183 58.200 -0.556 0.000 0.983 206 S CB -0.484 61.973 63.200 -1.239 0.000 0.803 206 S HN 0.164 nan 8.310 nan 0.000 0.480 207 V N 2.288 122.195 119.914 -0.011 0.000 2.307 207 V HA -0.112 4.008 4.120 0.000 0.000 0.245 207 V C 2.599 178.726 176.094 0.055 0.000 1.045 207 V CA 1.454 63.779 62.300 0.041 0.000 1.024 207 V CB -0.746 31.120 31.823 0.072 0.000 0.651 207 V HN 0.442 nan 8.190 nan 0.000 0.449 208 I N -0.745 119.885 120.570 0.099 0.000 2.194 208 I HA -0.262 3.908 4.170 0.000 0.000 0.246 208 I C 2.428 178.614 176.117 0.116 0.000 1.093 208 I CA 2.108 63.477 61.300 0.114 0.000 1.355 208 I CB -1.065 37.035 38.000 0.167 0.000 1.046 208 I HN 0.317 nan 8.210 nan 0.000 0.413 209 Y N 0.839 121.133 120.300 -0.010 0.000 2.243 209 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 209 Y C 2.633 178.490 175.900 -0.072 0.000 1.124 209 Y CA 1.101 59.196 58.100 -0.009 0.000 1.159 209 Y CB -0.846 37.651 38.460 0.062 0.000 1.008 209 Y HN 0.112 nan 8.280 nan 0.000 0.527 210 A N -0.375 122.459 122.820 0.023 0.000 1.940 210 A HA -0.189 4.131 4.320 0.000 0.000 0.219 210 A C 2.120 179.672 177.584 -0.053 0.000 1.176 210 A CA 1.534 53.514 52.037 -0.094 0.000 0.631 210 A CB -0.956 17.971 19.000 -0.122 0.000 0.814 210 A HN 0.357 nan 8.150 nan 0.000 0.446 211 L N -0.123 121.088 121.223 -0.019 0.000 2.201 211 L HA -0.100 4.240 4.340 0.000 0.000 0.212 211 L C 2.198 179.047 176.870 -0.034 0.000 1.105 211 L CA 1.770 56.601 54.840 -0.015 0.000 0.775 211 L CB -0.725 41.332 42.059 -0.002 0.000 0.913 211 L HN 0.397 nan 8.230 nan 0.000 0.440 212 K N -0.879 119.484 120.400 -0.062 0.000 2.097 212 K HA -0.113 4.207 4.320 0.000 0.000 0.206 212 K C 0.722 177.289 176.600 -0.055 0.000 1.049 212 K CA 0.620 56.858 56.287 -0.082 0.000 0.933 212 K CB -0.088 32.323 32.500 -0.148 0.000 0.717 212 K HN 0.282 nan 8.250 nan 0.000 0.442 213 Q N 1.571 121.340 119.800 -0.051 0.000 3.179 213 Q HA -0.048 4.292 4.340 0.000 0.000 0.328 213 Q C 0.665 176.657 176.000 -0.014 0.000 1.336 213 Q CA 0.381 56.163 55.803 -0.035 0.000 0.939 213 Q CB -0.162 28.541 28.738 -0.057 0.000 1.658 213 Q HN 0.509 nan 8.270 nan 0.000 0.486 214 E N -0.880 119.313 120.200 -0.012 0.000 2.396 214 E HA -0.198 4.152 4.350 0.000 0.000 0.200 214 E C 0.840 177.445 176.600 0.009 0.000 1.023 214 E CA 1.038 57.437 56.400 -0.002 0.000 0.857 214 E CB 0.223 29.920 29.700 -0.005 0.000 0.775 214 E HN -0.047 nan 8.360 nan 0.000 0.525 215 K N 0.131 120.540 120.400 0.014 0.000 2.373 215 K HA 0.229 4.549 4.320 0.000 0.000 0.200 215 K C -0.552 176.069 176.600 0.035 0.000 1.054 215 K CA -0.085 56.215 56.287 0.021 0.000 1.065 215 K CB 1.308 33.818 32.500 0.017 0.000 0.886 215 K HN -0.058 nan 8.250 nan 0.000 0.546 216 V N 1.981 121.923 119.914 0.046 0.000 2.546 216 V HA 0.275 4.395 4.120 0.000 0.000 0.284 216 V C -0.247 175.908 176.094 0.102 0.000 1.050 216 V CA -0.495 61.855 62.300 0.084 0.000 0.981 216 V CB 1.435 33.326 31.823 0.114 0.000 0.990 216 V HN 0.321 nan 8.190 nan 0.000 0.474 217 S N 3.040 118.800 115.700 0.100 0.000 2.482 217 S HA 0.977 5.447 4.470 0.000 0.000 0.303 217 S C -0.192 174.457 174.600 0.082 0.000 1.091 217 S CA -0.080 58.170 58.200 0.083 0.000 1.057 217 S CB 1.945 65.161 63.200 0.027 0.000 1.031 217 S HN 1.433 nan 8.310 nan 0.000 0.485 218 G N 0.675 109.512 108.800 0.062 0.000 2.320 218 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 218 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 218 G C -1.584 173.112 174.900 -0.339 0.000 1.306 218 G CA -0.719 44.267 45.100 -0.189 0.000 0.836 218 G HN 0.763 nan 8.290 nan 0.000 0.517 219 T N 0.862 115.002 114.554 -0.690 0.000 2.815 219 T HA 0.648 4.998 4.350 0.000 0.000 0.289 219 T C -1.343 172.950 174.700 -0.678 0.000 1.000 219 T CA -0.046 61.766 62.100 -0.480 0.000 0.958 219 T CB 0.559 69.260 68.868 -0.279 0.000 0.944 219 T HN 0.369 nan 8.240 nan 0.000 0.442 220 F N 1.804 121.725 119.950 -0.048 0.000 2.507 220 F HA 0.414 4.941 4.527 0.000 0.000 0.325 220 F C 0.744 176.520 175.800 -0.040 0.000 1.116 220 F CA -1.144 56.839 58.000 -0.028 0.000 0.930 220 F CB 1.203 40.180 39.000 -0.039 0.000 1.146 220 F HN 0.410 nan 8.300 nan 0.000 0.447 221 N N 3.321 122.132 118.700 0.185 0.000 2.483 221 N HA 0.257 4.997 4.740 0.000 0.000 0.264 221 N C -1.000 174.604 175.510 0.157 0.000 1.197 221 N CA -0.162 52.990 53.050 0.170 0.000 0.927 221 N CB 0.717 39.331 38.487 0.211 0.000 1.065 221 N HN 0.304 nan 8.380 nan 0.000 0.461 222 I N 2.510 123.142 120.570 0.103 0.000 2.460 222 I HA 0.305 4.475 4.170 0.000 0.000 0.277 222 I C 0.827 177.121 176.117 0.295 0.000 1.057 222 I CA -0.175 61.222 61.300 0.161 0.000 1.179 222 I CB 0.216 38.227 38.000 0.019 0.000 1.329 222 I HN 0.524 nan 8.210 nan 0.000 0.478 223 G N 3.043 112.030 108.800 0.311 0.000 2.667 223 G HA2 0.497 4.457 3.960 0.000 0.000 0.310 223 G HA3 0.497 4.457 3.960 0.000 0.000 0.310 223 G C 0.510 175.597 174.900 0.312 0.000 1.259 223 G CA -0.034 45.240 45.100 0.290 0.000 1.019 223 G HN 0.465 nan 8.290 nan 0.000 0.496 224 S N -2.517 113.342 115.700 0.265 0.000 2.506 224 S HA 0.389 4.859 4.470 0.000 0.000 0.219 224 S C 1.787 176.490 174.600 0.172 0.000 1.031 224 S CA 1.061 59.412 58.200 0.251 0.000 0.911 224 S CB 0.395 63.787 63.200 0.321 0.000 0.812 224 S HN 2.330 nan 8.310 nan 0.000 0.497 225 G N 1.849 110.734 108.800 0.141 0.000 2.420 225 G HA2 -0.218 3.742 3.960 0.000 0.000 0.221 225 G HA3 -0.218 3.742 3.960 0.000 0.000 0.221 225 G C -0.450 174.484 174.900 0.055 0.000 1.117 225 G CA 0.012 45.158 45.100 0.077 0.000 0.657 225 G HN 0.541 nan 8.290 nan 0.000 0.512 226 D N 2.442 122.912 120.400 0.116 0.000 2.359 226 D HA 0.487 5.127 4.640 0.000 0.000 0.273 226 D C 0.544 176.882 176.300 0.063 0.000 1.362 226 D CA 1.146 55.208 54.000 0.103 0.000 1.010 226 D CB 0.616 41.538 40.800 0.204 0.000 1.090 226 D HN 0.853 nan 8.370 nan 0.000 0.521 227 A N 4.168 126.964 122.820 -0.040 0.000 2.322 227 A HA 0.505 4.825 4.320 0.000 0.000 0.327 227 A C -0.085 177.455 177.584 -0.072 0.000 1.394 227 A CA -0.679 51.308 52.037 -0.083 0.000 0.921 227 A CB 0.262 19.068 19.000 -0.323 0.000 1.153 227 A HN 0.493 nan 8.150 nan 0.000 0.523 228 L N 1.682 122.912 121.223 0.012 0.000 2.322 228 L HA 0.639 4.979 4.340 0.000 0.000 0.269 228 L C 0.844 177.735 176.870 0.036 0.000 1.012 228 L CA -0.903 53.926 54.840 -0.019 0.000 0.815 228 L CB 2.157 44.122 42.059 -0.157 0.000 1.295 228 L HN 0.719 nan 8.230 nan 0.000 0.438 229 T N -3.058 111.500 114.554 0.007 0.000 2.899 229 T HA 0.185 4.535 4.350 0.000 0.000 0.284 229 T C 0.772 175.474 174.700 0.004 0.000 1.004 229 T CA -0.517 61.602 62.100 0.032 0.000 1.043 229 T CB 0.967 69.867 68.868 0.054 0.000 1.013 229 T HN 0.605 nan 8.240 nan 0.000 0.518 230 N N -0.260 118.450 118.700 0.017 0.000 2.137 230 N HA -0.166 4.574 4.740 0.000 0.000 0.190 230 N C 1.398 176.880 175.510 -0.046 0.000 1.017 230 N CA 1.349 54.380 53.050 -0.033 0.000 0.859 230 N CB -0.439 38.042 38.487 -0.010 0.000 1.002 230 N HN 0.713 nan 8.380 nan 0.000 0.428 231 Y N 2.036 122.286 120.300 -0.084 0.000 2.097 231 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 231 Y C 2.081 177.922 175.900 -0.097 0.000 1.152 231 Y CA 1.590 59.642 58.100 -0.080 0.000 1.136 231 Y CB -0.034 38.391 38.460 -0.058 0.000 0.975 231 Y HN 0.105 nan 8.280 nan 0.000 0.498 232 E N -0.602 119.510 120.200 -0.146 0.000 2.160 232 E HA -0.204 4.146 4.350 0.000 0.000 0.195 232 E C 2.232 178.659 176.600 -0.288 0.000 0.991 232 E CA 1.516 57.783 56.400 -0.222 0.000 0.810 232 E CB -0.306 29.338 29.700 -0.094 0.000 0.742 232 E HN 0.406 nan 8.360 nan 0.000 0.466 233 V N 1.638 121.342 119.914 -0.349 0.000 2.244 233 V HA -0.240 3.880 4.120 0.000 0.000 0.244 233 V C 2.471 178.385 176.094 -0.300 0.000 1.042 233 V CA 1.810 63.860 62.300 -0.417 0.000 1.006 233 V CB -0.831 30.596 31.823 -0.660 0.000 0.641 233 V HN 0.297 nan 8.190 nan 0.000 0.446 234 A N 0.646 123.264 122.820 -0.337 0.000 1.892 234 A HA -0.345 3.975 4.320 0.000 0.000 0.218 234 A C 2.076 179.463 177.584 -0.328 0.000 1.188 234 A CA 2.614 54.460 52.037 -0.318 0.000 0.631 234 A CB -0.987 17.856 19.000 -0.262 0.000 0.822 234 A HN 0.618 nan 8.150 nan 0.000 0.447 235 N N -0.499 117.936 118.700 -0.443 0.000 2.120 235 N HA -0.114 4.626 4.740 0.000 0.000 0.188 235 N C 1.549 176.923 175.510 -0.227 0.000 1.024 235 N CA 2.268 55.070 53.050 -0.415 0.000 0.852 235 N CB -0.542 37.540 38.487 -0.675 0.000 1.003 235 N HN 0.408 nan 8.380 nan 0.000 0.424 236 T N 0.279 114.735 114.554 -0.164 0.000 3.023 236 T HA 0.110 4.460 4.350 0.000 0.000 0.266 236 T C 1.858 176.495 174.700 -0.106 0.000 1.093 236 T CA 0.488 62.549 62.100 -0.064 0.000 1.129 236 T CB 0.084 69.003 68.868 0.085 0.000 0.899 236 T HN 0.220 nan 8.240 nan 0.000 0.491 237 I N 1.434 121.877 120.570 -0.211 0.000 2.235 237 I HA -0.081 4.089 4.170 0.000 0.000 0.241 237 I C 2.192 178.101 176.117 -0.348 0.000 1.085 237 I CA 0.770 61.834 61.300 -0.393 0.000 1.378 237 I CB -0.325 37.336 38.000 -0.564 0.000 1.076 237 I HN 0.089 nan 8.210 nan 0.000 0.415 238 N N 1.279 119.835 118.700 -0.239 0.000 2.430 238 N HA -0.209 4.531 4.740 0.000 0.000 0.186 238 N C 1.392 176.878 175.510 -0.039 0.000 1.032 238 N CA 1.149 54.126 53.050 -0.121 0.000 0.893 238 N CB -0.581 37.841 38.487 -0.108 0.000 0.957 238 N HN 0.374 nan 8.380 nan 0.000 0.442 239 N N -0.353 118.321 118.700 -0.044 0.000 2.254 239 N HA 0.148 4.888 4.740 0.000 0.000 0.190 239 N C 0.377 175.897 175.510 0.017 0.000 1.107 239 N CA 0.319 53.359 53.050 -0.016 0.000 0.869 239 N CB 0.350 38.814 38.487 -0.039 0.000 0.983 239 N HN 0.059 nan 8.380 nan 0.000 0.487 240 A N -1.340 121.531 122.820 0.085 0.000 2.603 240 A HA 0.373 4.694 4.320 0.000 0.000 0.277 240 A C 0.098 177.704 177.584 0.038 0.000 1.158 240 A CA -0.300 51.783 52.037 0.076 0.000 0.962 240 A CB -0.164 18.896 19.000 0.100 0.000 1.189 240 A HN 0.200 nan 8.150 nan 0.000 0.552 241 F N -0.524 119.264 119.950 -0.271 0.000 2.752 241 F HA 0.405 4.932 4.527 0.000 0.000 0.310 241 F C 1.496 177.180 175.800 -0.193 0.000 1.097 241 F CA -0.016 57.767 58.000 -0.362 0.000 1.238 241 F CB 0.676 39.629 39.000 -0.078 0.000 1.061 241 F HN 0.347 nan 8.300 nan 0.000 0.591 242 G N 2.060 110.894 108.800 0.057 0.000 2.742 242 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 242 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 242 G C -0.388 174.549 174.900 0.061 0.000 1.143 242 G CA -0.008 45.115 45.100 0.038 0.000 1.064 242 G HN 0.367 nan 8.290 nan 0.000 0.529 243 N N -0.656 118.071 118.700 0.046 0.000 3.566 243 N HA 0.785 5.525 4.740 0.000 0.000 0.354 243 N C -0.110 175.404 175.510 0.008 0.000 1.632 243 N CA -0.715 52.353 53.050 0.030 0.000 0.690 243 N CB 1.541 40.042 38.487 0.023 0.000 2.273 243 N HN 0.308 nan 8.380 nan 0.000 0.643 257 G N 1.966 110.726 108.800 -0.068 0.000 1.829 257 G HA2 -0.014 3.946 3.960 0.000 0.000 0.214 257 G HA3 -0.014 3.946 3.960 0.000 0.000 0.214 257 G C -0.305 174.516 174.900 -0.132 0.000 1.627 257 G CA -0.127 44.929 45.100 -0.073 0.000 1.390 257 G HN 0.733 nan 8.290 nan 0.000 0.458 258 I N -0.853 119.634 120.570 -0.140 0.000 3.237 258 I HA 0.856 5.026 4.170 0.000 0.000 0.308 258 I C -0.139 175.830 176.117 -0.246 0.000 1.093 258 I CA -1.222 59.981 61.300 -0.161 0.000 1.001 258 I CB 1.640 39.617 38.000 -0.039 0.000 1.245 258 I HN 0.407 nan 8.210 nan 0.000 0.485 259 H N -0.182 118.912 119.070 0.039 0.000 2.533 259 H HA 0.445 5.001 4.556 0.000 0.000 0.343 259 H C -0.508 174.851 175.328 0.052 0.000 1.160 259 H CA -0.449 55.632 56.048 0.055 0.000 1.218 259 H CB 1.787 31.602 29.762 0.087 0.000 1.566 259 H HN 0.520 nan 8.280 nan 0.000 0.522 260 S N 1.363 117.165 115.700 0.170 0.000 2.548 260 S HA 0.313 4.783 4.470 0.000 0.000 0.277 260 S C -0.495 174.088 174.600 -0.030 0.000 1.315 260 S CA -0.561 57.676 58.200 0.062 0.000 1.050 260 S CB 0.338 63.549 63.200 0.018 0.000 0.918 260 S HN 0.667 nan 8.310 nan 0.000 0.497 261 S N 2.616 118.294 115.700 -0.036 0.000 2.736 261 S HA 0.744 5.214 4.470 0.000 0.000 0.285 261 S C -0.913 173.624 174.600 -0.105 0.000 1.163 261 S CA -0.933 57.198 58.200 -0.116 0.000 1.025 261 S CB 0.470 63.925 63.200 0.426 0.000 1.030 261 S HN 0.794 nan 8.310 nan 0.000 0.486 265 S N 0.892 116.672 115.700 0.132 0.000 2.618 265 S HA 0.061 4.531 4.470 0.000 0.000 0.242 265 S C 1.794 176.489 174.600 0.158 0.000 0.972 265 S CA 0.129 58.430 58.200 0.169 0.000 1.004 265 S CB 0.130 63.459 63.200 0.216 0.000 0.778 265 S HN 0.493 nan 8.310 nan 0.000 0.459 266 S N 2.803 118.575 115.700 0.119 0.000 2.368 266 S HA -0.195 4.275 4.470 0.000 0.000 0.225 266 S C 1.772 176.452 174.600 0.133 0.000 1.030 266 S CA 0.999 59.263 58.200 0.106 0.000 0.999 266 S CB -0.392 62.854 63.200 0.077 0.000 0.844 266 S HN 0.558 nan 8.310 nan 0.000 0.459 267 K N 1.956 122.446 120.400 0.151 0.000 2.059 267 K HA -0.189 4.131 4.320 0.000 0.000 0.212 267 K C 2.254 179.013 176.600 0.265 0.000 1.050 267 K CA 1.551 57.956 56.287 0.196 0.000 0.927 267 K CB -0.601 32.015 32.500 0.193 0.000 0.714 267 K HN 0.445 nan 8.250 nan 0.000 0.447 268 A N 0.995 123.981 122.820 0.277 0.000 1.929 268 A HA -0.142 4.178 4.320 0.000 0.000 0.216 268 A C 1.950 179.649 177.584 0.191 0.000 1.176 268 A CA 1.699 53.872 52.037 0.226 0.000 0.628 268 A CB -0.436 18.706 19.000 0.236 0.000 0.816 268 A HN 0.349 nan 8.150 nan 0.000 0.444 269 K N 0.449 120.958 120.400 0.181 0.000 2.089 269 K HA -0.208 4.112 4.320 0.000 0.000 0.210 269 K C 1.925 178.585 176.600 0.102 0.000 1.048 269 K CA 2.226 58.583 56.287 0.116 0.000 0.926 269 K CB -0.174 32.370 32.500 0.074 0.000 0.714 269 K HN 0.600 nan 8.250 nan 0.000 0.448 270 E N -0.840 119.424 120.200 0.108 0.000 2.079 270 E HA -0.062 4.288 4.350 0.000 0.000 0.191 270 E C 1.735 178.391 176.600 0.093 0.000 0.961 270 E CA 0.500 56.955 56.400 0.093 0.000 0.823 270 E CB 0.080 29.834 29.700 0.089 0.000 0.789 270 E HN 0.178 nan 8.360 nan 0.000 0.459 271 L N 0.869 122.158 121.223 0.110 0.000 2.109 271 L HA -0.082 4.258 4.340 0.000 0.000 0.207 271 L C 2.294 179.165 176.870 0.002 0.000 1.086 271 L CA 0.998 55.889 54.840 0.085 0.000 0.760 271 L CB -0.893 41.278 42.059 0.188 0.000 0.910 271 L HN 0.233 nan 8.230 nan 0.000 0.437 272 L N -0.725 120.481 121.223 -0.028 0.000 2.529 272 L HA 0.093 4.433 4.340 0.000 0.000 0.223 272 L C 0.209 177.190 176.870 0.184 0.000 1.113 272 L CA 0.260 55.085 54.840 -0.026 0.000 0.861 272 L CB -0.590 41.378 42.059 -0.150 0.000 1.012 272 L HN 0.246 nan 8.230 nan 0.000 0.461 273 D N -0.445 120.058 120.400 0.172 0.000 2.746 273 D HA -0.286 4.354 4.640 0.000 0.000 0.236 273 D C -0.253 176.184 176.300 0.227 0.000 1.129 273 D CA 0.701 54.827 54.000 0.209 0.000 0.691 273 D CB -1.197 39.752 40.800 0.248 0.000 1.077 273 D HN 0.188 nan 8.370 nan 0.000 0.432 274 F N 1.205 121.149 119.950 -0.010 0.000 2.467 274 F HA 0.505 5.032 4.527 0.000 0.000 0.336 274 F C -0.151 175.595 175.800 -0.090 0.000 1.123 274 F CA -0.469 57.442 58.000 -0.148 0.000 0.964 274 F CB 1.527 40.449 39.000 -0.130 0.000 1.136 274 F HN -0.059 nan 8.300 nan 0.000 0.447 275 S N 2.726 117.746 115.700 -1.134 0.000 2.579 275 S HA 0.577 5.047 4.470 0.000 0.000 0.272 275 S C -0.610 173.357 174.600 -1.055 0.000 1.141 275 S CA -0.462 57.114 58.200 -1.039 0.000 0.843 275 S CB 1.078 64.036 63.200 -0.402 0.000 1.122 275 S HN 0.953 nan 8.310 nan 0.000 0.468 276 T N 0.033 114.222 114.554 -0.608 0.000 2.940 276 T HA 0.240 4.590 4.350 0.000 0.000 0.309 276 T C 0.024 174.674 174.700 -0.083 0.000 1.056 276 T CA -0.005 61.978 62.100 -0.195 0.000 1.137 276 T CB 0.077 68.983 68.868 0.063 0.000 0.976 276 T HN 0.571 nan 8.240 nan 0.000 0.547 277 D N 0.752 121.203 120.400 0.086 0.000 2.348 277 D HA 0.141 4.781 4.640 0.000 0.000 0.211 277 D C -0.408 175.850 176.300 -0.071 0.000 0.998 277 D CA 0.799 54.819 54.000 0.033 0.000 0.873 277 D CB -0.006 40.873 40.800 0.133 0.000 0.925 277 D HN 0.636 nan 8.370 nan 0.000 0.524 278 Y N -0.052 120.302 120.300 0.091 0.000 2.545 278 Y HA 0.305 4.855 4.550 0.000 0.000 0.348 278 Y C 0.237 176.220 175.900 0.137 0.000 1.002 278 Y CA -1.464 56.717 58.100 0.135 0.000 1.039 278 Y CB 1.278 39.889 38.460 0.252 0.000 1.271 278 Y HN -0.230 nan 8.280 nan 0.000 0.467 279 N N -0.383 118.478 118.700 0.268 0.000 2.531 279 N HA 0.291 5.031 4.740 0.000 0.000 0.290 279 N C 0.119 175.807 175.510 0.297 0.000 1.257 279 N CA -0.871 52.331 53.050 0.253 0.000 0.863 279 N CB 0.652 39.232 38.487 0.155 0.000 1.320 279 N HN 0.570 nan 8.380 nan 0.000 0.538 280 F N 0.126 120.162 119.950 0.144 0.000 2.095 280 F HA -0.127 4.400 4.527 0.000 0.000 0.298 280 F C 2.275 178.110 175.800 0.058 0.000 1.104 280 F CA 2.035 60.086 58.000 0.086 0.000 1.232 280 F CB -0.311 38.666 39.000 -0.039 0.000 0.987 280 F HN 0.663 nan 8.300 nan 0.000 0.475 281 A N -0.736 122.130 122.820 0.077 0.000 1.883 281 A HA -0.233 4.087 4.320 0.000 0.000 0.217 281 A C 2.160 179.726 177.584 -0.029 0.000 1.186 281 A CA 2.444 54.475 52.037 -0.011 0.000 0.624 281 A CB -1.464 17.561 19.000 0.042 0.000 0.822 281 A HN 0.417 nan 8.150 nan 0.000 0.444 282 T N -0.340 114.234 114.554 0.032 0.000 2.867 282 T HA 0.089 4.439 4.350 0.000 0.000 0.268 282 T C 2.107 176.874 174.700 0.111 0.000 1.057 282 T CA 1.367 63.504 62.100 0.060 0.000 1.136 282 T CB -0.295 68.604 68.868 0.052 0.000 0.874 282 T HN 0.582 nan 8.240 nan 0.000 0.466 283 A N 0.506 123.355 122.820 0.050 0.000 1.898 283 A HA 0.055 4.375 4.320 0.000 0.000 0.214 283 A C 2.513 179.890 177.584 -0.345 0.000 1.183 283 A CA 0.844 52.705 52.037 -0.293 0.000 0.622 283 A CB -0.829 17.824 19.000 -0.578 0.000 0.824 283 A HN 0.330 nan 8.150 nan 0.000 0.444 284 V N 0.161 119.925 119.914 -0.249 0.000 2.261 284 V HA -0.291 3.829 4.120 0.000 0.000 0.246 284 V C 2.428 178.557 176.094 0.058 0.000 1.047 284 V CA 2.472 64.729 62.300 -0.071 0.000 1.015 284 V CB -0.790 30.957 31.823 -0.127 0.000 0.642 284 V HN 0.662 nan 8.190 nan 0.000 0.446 285 E N -0.497 119.721 120.200 0.031 0.000 2.171 285 E HA -0.298 4.052 4.350 0.000 0.000 0.197 285 E C 2.237 178.837 176.600 -0.000 0.000 0.997 285 E CA 1.647 58.063 56.400 0.026 0.000 0.810 285 E CB -0.101 29.605 29.700 0.010 0.000 0.738 285 E HN 0.690 nan 8.360 nan 0.000 0.467 286 E N 0.307 120.502 120.200 -0.008 0.000 2.158 286 E HA -0.129 4.221 4.350 0.000 0.000 0.191 286 E C 1.948 178.480 176.600 -0.113 0.000 0.982 286 E CA 0.496 56.890 56.400 -0.010 0.000 0.823 286 E CB 0.115 29.890 29.700 0.124 0.000 0.766 286 E HN 0.262 nan 8.360 nan 0.000 0.468 287 I N 0.529 121.013 120.570 -0.143 0.000 2.252 287 I HA -0.224 3.946 4.170 0.000 0.000 0.245 287 I C 2.497 178.458 176.117 -0.261 0.000 1.102 287 I CA 1.254 62.428 61.300 -0.209 0.000 1.385 287 I CB -0.630 37.214 38.000 -0.260 0.000 1.064 287 I HN 0.275 nan 8.210 nan 0.000 0.414 288 H N 1.737 120.593 119.070 -0.357 0.000 2.251 288 H HA -0.256 4.300 4.556 0.000 0.000 0.294 288 H C 2.192 177.269 175.328 -0.420 0.000 1.078 288 H CA 2.112 57.763 56.048 -0.661 0.000 1.246 288 H CB -0.456 28.715 29.762 -0.986 0.000 1.358 288 H HN 0.089 nan 8.280 nan 0.000 0.488 289 L N 0.866 121.862 121.223 -0.378 0.000 1.997 289 L HA -0.207 4.133 4.340 0.000 0.000 0.227 289 L C 1.129 177.767 176.870 -0.386 0.000 1.087 289 L CA 1.687 56.327 54.840 -0.334 0.000 0.797 289 L CB -1.349 40.607 42.059 -0.172 0.000 0.902 289 L HN 0.395 nan 8.230 nan 0.000 0.441 293 G N 0.000 108.727 108.800 -0.121 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925