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 2clf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSXX XXXXXXXXXX XXXHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.255 0.000 1.140 1 M CA 0.000 55.475 55.300 0.291 0.000 0.988 1 M CB 0.000 32.711 32.600 0.185 0.000 1.302 2 E N 1.181 121.472 120.200 0.152 0.000 2.130 2 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 2 E C 1.581 178.229 176.600 0.080 0.000 0.998 2 E CA 1.993 58.459 56.400 0.110 0.000 0.806 2 E CB 0.090 29.832 29.700 0.071 0.000 0.738 2 E HN 0.412 nan 8.360 nan 0.000 0.459 3 R N -0.893 119.621 120.500 0.022 0.000 2.096 3 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 3 R C 2.163 178.382 176.300 -0.135 0.000 1.127 3 R CA 1.540 57.584 56.100 -0.093 0.000 0.968 3 R CB -0.345 29.838 30.300 -0.195 0.000 0.861 3 R HN 0.341 nan 8.270 nan 0.000 0.440 4 Y N 1.167 121.479 120.300 0.019 0.000 2.200 4 Y HA -0.147 4.402 4.550 -0.000 0.000 0.290 4 Y C 2.258 178.202 175.900 0.072 0.000 1.137 4 Y CA 1.248 59.342 58.100 -0.011 0.000 1.163 4 Y CB -0.191 38.385 38.460 0.193 0.000 0.988 4 Y HN 0.102 nan 8.280 nan 0.000 0.518 5 E N -0.118 120.266 120.200 0.307 0.000 2.085 5 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 5 E C 1.835 178.536 176.600 0.169 0.000 0.994 5 E CA 1.286 57.845 56.400 0.265 0.000 0.801 5 E CB -0.200 29.615 29.700 0.191 0.000 0.743 5 E HN 0.465 nan 8.360 nan 0.000 0.453 6 N N 0.887 119.638 118.700 0.085 0.000 2.120 6 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 6 N C 1.903 177.414 175.510 0.002 0.000 1.024 6 N CA 0.663 53.736 53.050 0.037 0.000 0.852 6 N CB -0.368 38.122 38.487 0.005 0.000 1.003 6 N HN 0.095 nan 8.380 nan 0.000 0.424 7 L N 0.261 121.435 121.223 -0.082 0.000 1.994 7 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 7 L C 1.798 178.599 176.870 -0.115 0.000 1.071 7 L CA 1.590 56.321 54.840 -0.182 0.000 0.745 7 L CB -0.823 40.997 42.059 -0.397 0.000 0.892 7 L HN -0.071 nan 8.230 nan 0.000 0.431 8 F N 0.122 120.118 119.950 0.076 0.000 2.216 8 F HA -0.087 4.440 4.527 0.000 0.000 0.300 8 F C 2.517 178.345 175.800 0.047 0.000 1.085 8 F CA 1.007 59.046 58.000 0.066 0.000 1.326 8 F CB -1.436 37.617 39.000 0.089 0.000 1.027 8 F HN 0.225 nan 8.300 nan 0.000 0.497 9 A N -0.317 122.631 122.820 0.212 0.000 1.898 9 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 9 A C 2.151 179.789 177.584 0.090 0.000 1.181 9 A CA 1.564 53.680 52.037 0.132 0.000 0.620 9 A CB -0.759 18.302 19.000 0.101 0.000 0.819 9 A HN 0.429 nan 8.150 nan 0.000 0.442 10 Q N -0.364 119.475 119.800 0.065 0.000 2.079 10 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 10 Q C 2.040 178.066 176.000 0.044 0.000 0.974 10 Q CA 1.354 57.180 55.803 0.038 0.000 0.840 10 Q CB -0.313 28.431 28.738 0.011 0.000 0.898 10 Q HN 0.657 nan 8.270 nan 0.000 0.430 11 L N 0.569 121.830 121.223 0.063 0.000 2.093 11 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 11 L C 2.164 179.083 176.870 0.081 0.000 1.085 11 L CA 0.931 55.815 54.840 0.074 0.000 0.755 11 L CB -0.382 41.746 42.059 0.114 0.000 0.904 11 L HN 0.292 nan 8.230 nan 0.000 0.435 12 N N 0.105 118.864 118.700 0.098 0.000 2.188 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 12 N C 1.475 177.014 175.510 0.048 0.000 1.018 12 N CA 1.289 54.383 53.050 0.073 0.000 0.858 12 N CB 0.016 38.549 38.487 0.077 0.000 0.989 12 N HN 0.193 nan 8.380 nan 0.000 0.426 13 D N -0.258 120.169 120.400 0.045 0.000 2.219 13 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 13 D C 1.115 177.430 176.300 0.025 0.000 0.970 13 D CA 0.744 54.763 54.000 0.032 0.000 0.851 13 D CB 0.012 40.829 40.800 0.029 0.000 0.943 13 D HN 0.414 nan 8.370 nan 0.000 0.488 14 R N -0.256 120.260 120.500 0.027 0.000 2.334 14 R HA 0.173 4.513 4.340 -0.000 0.000 0.216 14 R C 0.857 177.169 176.300 0.020 0.000 0.905 14 R CA 0.356 56.468 56.100 0.020 0.000 1.064 14 R CB 0.220 30.530 30.300 0.018 0.000 1.046 14 R HN -0.026 nan 8.270 nan 0.000 0.508 15 R N 1.843 122.358 120.500 0.025 0.000 3.416 15 R HA -0.217 4.123 4.340 -0.000 0.000 0.263 15 R C -0.201 176.113 176.300 0.023 0.000 1.053 15 R CA 1.880 57.993 56.100 0.022 0.000 0.705 15 R CB -3.096 27.212 30.300 0.013 0.000 1.124 15 R HN 0.749 nan 8.270 nan 0.000 0.444 16 E N -1.209 119.012 120.200 0.035 0.000 2.392 16 E HA 0.761 5.111 4.350 -0.000 0.000 0.269 16 E C 0.536 177.172 176.600 0.059 0.000 0.924 16 E CA -0.626 55.795 56.400 0.035 0.000 0.784 16 E CB 1.914 31.630 29.700 0.025 0.000 1.292 16 E HN 0.595 nan 8.360 nan 0.000 0.447 17 G N -0.175 108.659 108.800 0.057 0.000 2.488 17 G HA2 0.563 4.523 3.960 -0.000 0.000 0.318 17 G HA3 0.563 4.523 3.960 -0.000 0.000 0.318 17 G C -0.837 174.123 174.900 0.101 0.000 1.188 17 G CA -0.521 44.630 45.100 0.086 0.000 0.944 17 G HN 0.620 nan 8.290 nan 0.000 0.495 18 A N -0.458 122.441 122.820 0.132 0.000 2.306 18 A HA 0.668 4.988 4.320 -0.000 0.000 0.314 18 A C -1.319 176.337 177.584 0.120 0.000 1.164 18 A CA -0.522 51.572 52.037 0.096 0.000 0.822 18 A CB 0.951 19.994 19.000 0.071 0.000 1.130 18 A HN 0.794 nan 8.150 nan 0.000 0.496 19 F N 3.017 122.939 119.950 -0.046 0.000 2.449 19 F HA 0.586 5.113 4.527 -0.000 0.000 0.342 19 F C -0.923 174.843 175.800 -0.056 0.000 1.127 19 F CA -1.054 56.913 58.000 -0.056 0.000 0.975 19 F CB 1.709 40.664 39.000 -0.075 0.000 1.146 19 F HN 0.247 nan 8.300 nan 0.000 0.444 20 V N 8.730 128.182 119.914 -0.770 0.000 2.349 20 V HA 0.414 4.533 4.120 -0.000 0.000 0.284 20 V C -2.241 173.441 176.094 -0.687 0.000 1.014 20 V CA -1.544 60.395 62.300 -0.603 0.000 0.826 20 V CB 1.283 32.911 31.823 -0.325 0.000 1.009 20 V HN 0.622 nan 8.190 nan 0.000 0.431 21 P HA 0.410 nan 4.420 nan 0.000 0.279 21 P C -1.157 176.118 177.300 -0.041 0.000 1.252 21 P CA -0.443 62.481 63.100 -0.294 0.000 0.811 21 P CB 1.680 33.284 31.700 -0.161 0.000 1.035 22 F N 2.879 122.799 119.950 -0.050 0.000 2.532 22 F HA 0.585 5.112 4.527 -0.000 0.000 0.321 22 F C -1.200 174.606 175.800 0.011 0.000 1.089 22 F CA -0.649 57.350 58.000 -0.002 0.000 0.926 22 F CB 1.628 40.653 39.000 0.043 0.000 1.168 22 F HN 0.296 nan 8.300 nan 0.000 0.459 23 V N 0.901 120.134 119.914 -1.134 0.000 3.178 23 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 23 V C -0.794 174.681 176.094 -1.032 0.000 1.262 23 V CA -0.837 60.993 62.300 -0.784 0.000 1.030 23 V CB 1.240 32.871 31.823 -0.319 0.000 1.074 23 V HN 0.802 nan 8.190 nan 0.000 0.438 24 T N 3.748 118.011 114.554 -0.485 0.000 2.780 24 T HA 0.563 4.913 4.350 -0.000 0.000 0.294 24 T C 0.075 174.647 174.700 -0.214 0.000 0.949 24 T CA -0.173 61.766 62.100 -0.270 0.000 1.074 24 T CB 0.674 69.513 68.868 -0.048 0.000 0.910 24 T HN 0.629 nan 8.240 nan 0.000 0.501 25 L N 3.058 124.163 121.223 -0.196 0.000 2.513 25 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 25 L C 1.555 178.345 176.870 -0.133 0.000 1.187 25 L CA 0.544 55.290 54.840 -0.157 0.000 0.895 25 L CB 0.101 42.068 42.059 -0.152 0.000 1.147 25 L HN 1.063 nan 8.230 nan 0.000 0.483 26 G N 2.044 110.780 108.800 -0.106 0.000 2.176 26 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 26 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 26 G C -0.077 174.775 174.900 -0.080 0.000 0.979 26 G CA 0.130 45.177 45.100 -0.088 0.000 0.641 26 G HN 0.696 nan 8.290 nan 0.000 0.530 27 D N 0.615 120.966 120.400 -0.083 0.000 2.274 27 D HA 0.547 5.187 4.640 -0.000 0.000 0.239 27 D C -0.554 175.720 176.300 -0.044 0.000 1.104 27 D CA -1.999 51.965 54.000 -0.059 0.000 0.840 27 D CB 1.578 42.345 40.800 -0.056 0.000 1.100 27 D HN 0.093 nan 8.370 nan 0.000 0.477 28 P HA 0.239 nan 4.420 nan 0.000 0.255 28 P C 0.105 177.393 177.300 -0.020 0.000 1.248 28 P CA -0.052 63.036 63.100 -0.020 0.000 0.807 28 P CB 0.725 32.419 31.700 -0.010 0.000 1.150 29 G N -0.563 108.222 108.800 -0.025 0.000 2.646 29 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 29 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 29 G C 0.365 175.249 174.900 -0.026 0.000 1.445 29 G CA -0.558 44.530 45.100 -0.020 0.000 0.814 29 G HN -0.263 nan 8.290 nan 0.000 0.495 30 I N 0.924 121.481 120.570 -0.022 0.000 2.118 30 I HA -0.131 4.038 4.170 -0.000 0.000 0.241 30 I C 3.148 179.254 176.117 -0.018 0.000 1.070 30 I CA 2.642 63.929 61.300 -0.022 0.000 1.327 30 I CB -1.591 36.401 38.000 -0.013 0.000 1.034 30 I HN 0.835 nan 8.210 nan 0.000 0.405 31 E N 0.684 120.878 120.200 -0.011 0.000 2.038 31 E HA -0.305 4.044 4.350 -0.000 0.000 0.195 31 E C 2.085 178.680 176.600 -0.009 0.000 1.000 31 E CA 1.800 58.195 56.400 -0.007 0.000 0.803 31 E CB -0.947 28.751 29.700 -0.003 0.000 0.750 31 E HN 0.548 nan 8.360 nan 0.000 0.448 32 Q N 0.200 119.994 119.800 -0.010 0.000 2.167 32 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 32 Q C 2.340 178.329 176.000 -0.018 0.000 0.970 32 Q CA 1.894 57.690 55.803 -0.011 0.000 0.855 32 Q CB -0.436 28.296 28.738 -0.010 0.000 0.911 32 Q HN 0.522 nan 8.270 nan 0.000 0.438 33 S N -0.971 114.713 115.700 -0.027 0.000 2.368 33 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 33 S C 1.737 176.315 174.600 -0.036 0.000 1.029 33 S CA 0.988 59.163 58.200 -0.042 0.000 0.988 33 S CB -0.238 62.928 63.200 -0.058 0.000 0.838 33 S HN 0.510 nan 8.310 nan 0.000 0.462 34 L N 0.761 121.970 121.223 -0.023 0.000 2.083 34 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 34 L C 2.610 179.482 176.870 0.003 0.000 1.083 34 L CA 1.341 56.175 54.840 -0.009 0.000 0.752 34 L CB -0.387 41.671 42.059 -0.001 0.000 0.899 34 L HN 0.286 nan 8.230 nan 0.000 0.433 35 K N 0.077 120.478 120.400 0.001 0.000 2.057 35 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 35 K C 2.072 178.674 176.600 0.004 0.000 1.050 35 K CA 1.106 57.397 56.287 0.008 0.000 0.935 35 K CB -0.101 32.402 32.500 0.005 0.000 0.715 35 K HN 0.216 nan 8.250 nan 0.000 0.439 36 I N 1.167 121.733 120.570 -0.007 0.000 2.163 36 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 36 I C 2.239 178.345 176.117 -0.019 0.000 1.085 36 I CA 1.407 62.701 61.300 -0.010 0.000 1.347 36 I CB -0.254 37.732 38.000 -0.023 0.000 1.044 36 I HN 0.124 nan 8.210 nan 0.000 0.408 37 I N 0.484 121.033 120.570 -0.035 0.000 2.226 37 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 37 I C 1.982 178.062 176.117 -0.061 0.000 1.100 37 I CA 1.331 62.595 61.300 -0.059 0.000 1.374 37 I CB -0.465 37.495 38.000 -0.066 0.000 1.057 37 I HN 0.236 nan 8.210 nan 0.000 0.413 38 D N 0.264 120.661 120.400 -0.005 0.000 2.178 38 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 38 D C 2.215 178.519 176.300 0.006 0.000 0.974 38 D CA 1.332 55.351 54.000 0.032 0.000 0.841 38 D CB -0.210 40.650 40.800 0.099 0.000 0.953 38 D HN 0.268 nan 8.370 nan 0.000 0.478 39 T N 0.980 115.538 114.554 0.007 0.000 2.777 39 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 39 T C 2.225 176.931 174.700 0.011 0.000 1.040 39 T CA 0.423 62.532 62.100 0.015 0.000 1.141 39 T CB -0.153 68.729 68.868 0.023 0.000 0.868 39 T HN 0.123 nan 8.240 nan 0.000 0.444 40 L N 0.383 121.606 121.223 -0.000 0.000 2.042 40 L HA -0.075 4.264 4.340 -0.000 0.000 0.210 40 L C 2.456 179.313 176.870 -0.022 0.000 1.076 40 L CA 1.361 56.208 54.840 0.010 0.000 0.749 40 L CB -0.652 41.399 42.059 -0.013 0.000 0.893 40 L HN 0.273 nan 8.230 nan 0.000 0.432 41 I N -0.155 120.360 120.570 -0.091 0.000 2.252 41 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 41 I C 2.143 178.224 176.117 -0.060 0.000 1.102 41 I CA 1.484 62.701 61.300 -0.139 0.000 1.385 41 I CB -0.313 37.473 38.000 -0.357 0.000 1.064 41 I HN 0.256 nan 8.210 nan 0.000 0.414 42 D N 0.930 121.316 120.400 -0.023 0.000 2.219 42 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 42 D C 2.056 178.361 176.300 0.008 0.000 0.970 42 D CA 1.132 55.137 54.000 0.009 0.000 0.851 42 D CB 0.155 40.970 40.800 0.025 0.000 0.943 42 D HN 0.297 nan 8.370 nan 0.000 0.488 43 A N -1.051 121.777 122.820 0.013 0.000 2.167 43 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 43 A C 1.826 179.419 177.584 0.016 0.000 1.151 43 A CA 1.181 53.228 52.037 0.018 0.000 0.735 43 A CB -0.086 18.935 19.000 0.035 0.000 0.802 43 A HN 0.408 nan 8.150 nan 0.000 0.467 44 G N -2.668 106.145 108.800 0.022 0.000 2.370 44 G HA2 0.260 4.220 3.960 -0.000 0.000 0.174 44 G HA3 0.260 4.220 3.960 -0.000 0.000 0.174 44 G C 0.316 175.257 174.900 0.068 0.000 1.002 44 G CA -0.046 45.072 45.100 0.031 0.000 0.730 44 G HN 1.327 nan 8.290 nan 0.000 0.497 45 A N 0.620 123.477 122.820 0.062 0.000 2.546 45 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 45 A C 1.132 178.690 177.584 -0.044 0.000 1.063 45 A CA 1.019 53.070 52.037 0.024 0.000 0.757 45 A CB 0.250 19.215 19.000 -0.057 0.000 0.991 45 A HN 0.208 nan 8.150 nan 0.000 0.503 46 D N 0.850 121.214 120.400 -0.059 0.000 2.271 46 D HA 0.304 4.944 4.640 -0.000 0.000 0.206 46 D C 0.741 176.944 176.300 -0.161 0.000 0.967 46 D CA 1.692 55.633 54.000 -0.099 0.000 0.867 46 D CB 0.375 41.124 40.800 -0.086 0.000 0.960 46 D HN 0.747 nan 8.370 nan 0.000 0.509 47 A N -0.172 122.546 122.820 -0.170 0.000 2.581 47 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 47 A C -1.760 175.735 177.584 -0.148 0.000 1.119 47 A CA -0.608 51.325 52.037 -0.174 0.000 0.670 47 A CB 0.956 19.862 19.000 -0.157 0.000 1.280 47 A HN 0.029 nan 8.150 nan 0.000 0.425 48 L N 0.200 121.364 121.223 -0.098 0.000 2.388 48 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 48 L C -0.310 176.574 176.870 0.022 0.000 0.998 48 L CA -0.447 54.348 54.840 -0.076 0.000 0.817 48 L CB 2.277 44.276 42.059 -0.101 0.000 1.338 48 L HN 0.879 nan 8.230 nan 0.000 0.414 49 E N 2.866 123.095 120.200 0.047 0.000 2.191 49 E HA 0.622 4.972 4.350 -0.000 0.000 0.263 49 E C -1.815 174.808 176.600 0.038 0.000 0.881 49 E CA -0.557 55.954 56.400 0.186 0.000 0.757 49 E CB 1.619 31.543 29.700 0.373 0.000 1.147 49 E HN 0.469 nan 8.360 nan 0.000 0.414 50 L N 3.319 124.547 121.223 0.009 0.000 2.362 50 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 50 L C 0.351 177.188 176.870 -0.055 0.000 0.998 50 L CA -1.033 53.693 54.840 -0.190 0.000 0.820 50 L CB 2.096 44.064 42.059 -0.152 0.000 1.270 50 L HN 0.606 nan 8.230 nan 0.000 0.415 51 G N 1.884 110.592 108.800 -0.153 0.000 2.367 51 G HA2 0.555 4.515 3.960 -0.000 0.000 0.314 51 G HA3 0.555 4.515 3.960 -0.000 0.000 0.314 51 G C -0.785 174.127 174.900 0.019 0.000 1.130 51 G CA -0.394 44.790 45.100 0.140 0.000 0.864 51 G HN 0.277 nan 8.290 nan 0.000 0.486 52 V N 3.856 123.806 119.914 0.060 0.000 2.370 52 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 52 V C -1.875 174.264 176.094 0.075 0.000 1.029 52 V CA -1.437 60.869 62.300 0.011 0.000 0.870 52 V CB 1.694 33.523 31.823 0.011 0.000 0.984 52 V HN 0.591 nan 8.190 nan 0.000 0.451 53 P HA 0.016 nan 4.420 nan 0.000 0.260 53 P C -1.002 176.394 177.300 0.160 0.000 1.172 53 P CA 0.456 63.438 63.100 -0.196 0.000 0.760 53 P CB 0.035 31.259 31.700 -0.794 0.000 0.773 54 F N 2.356 122.418 119.950 0.187 0.000 2.551 54 F HA 0.307 4.834 4.527 -0.000 0.000 0.316 54 F C 1.394 177.404 175.800 0.350 0.000 1.089 54 F CA -0.824 57.353 58.000 0.296 0.000 0.915 54 F CB 1.526 40.584 39.000 0.098 0.000 1.186 54 F HN 0.291 nan 8.300 nan 0.000 0.456 55 S N 1.073 116.435 115.700 -0.563 0.000 2.419 55 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 55 S C 0.017 174.236 174.600 -0.635 0.000 1.019 55 S CA 1.396 59.207 58.200 -0.648 0.000 0.982 55 S CB -0.280 62.503 63.200 -0.695 0.000 0.789 55 S HN 0.651 nan 8.310 nan 0.000 0.490 56 D N 2.331 122.121 120.400 -1.017 0.000 2.552 56 D HA 0.226 4.865 4.640 -0.000 0.000 0.285 56 D C -2.943 173.145 176.300 -0.353 0.000 1.206 56 D CA -1.047 52.645 54.000 -0.513 0.000 0.826 56 D CB 1.579 42.139 40.800 -0.400 0.000 1.179 56 D HN 0.314 nan 8.370 nan 0.000 0.508 57 P HA 0.054 nan 4.420 nan 0.000 0.244 57 P C 1.066 178.318 177.300 -0.080 0.000 1.769 57 P CA -0.420 62.440 63.100 -0.400 0.000 1.102 57 P CB -0.006 31.689 31.700 -0.008 0.000 1.937 58 L N -0.832 120.358 121.223 -0.055 0.000 2.700 58 L HA 0.239 4.579 4.340 -0.000 0.000 0.240 58 L C 1.540 178.504 176.870 0.157 0.000 1.162 58 L CA 1.094 55.976 54.840 0.070 0.000 0.874 58 L CB -1.284 40.816 42.059 0.067 0.000 1.001 58 L HN 0.135 nan 8.230 nan 0.000 0.447 59 A N -2.103 120.884 122.820 0.279 0.000 2.469 59 A HA 0.285 4.605 4.320 -0.000 0.000 0.245 59 A C 0.320 177.970 177.584 0.110 0.000 1.221 59 A CA -0.288 51.872 52.037 0.205 0.000 0.946 59 A CB -0.012 19.108 19.000 0.200 0.000 1.049 59 A HN 0.364 nan 8.150 nan 0.000 0.529 60 D N 0.003 120.470 120.400 0.111 0.000 2.198 60 D HA 0.469 5.109 4.640 -0.000 0.000 0.247 60 D C 0.423 176.711 176.300 -0.020 0.000 1.010 60 D CA 0.072 54.076 54.000 0.008 0.000 0.880 60 D CB 1.923 42.757 40.800 0.057 0.000 1.209 60 D HN 0.185 nan 8.370 nan 0.000 0.451 61 G N 1.052 109.808 108.800 -0.074 0.000 2.588 61 G HA2 0.209 4.169 3.960 -0.000 0.000 0.278 61 G HA3 0.209 4.169 3.960 -0.000 0.000 0.278 61 G C -1.684 173.201 174.900 -0.026 0.000 1.307 61 G CA -0.747 44.321 45.100 -0.054 0.000 1.016 61 G HN 0.213 nan 8.290 nan 0.000 0.503 62 P HA -0.102 nan 4.420 nan 0.000 0.215 62 P C 2.131 179.432 177.300 0.002 0.000 1.157 62 P CA 2.108 65.204 63.100 -0.006 0.000 0.874 62 P CB -0.016 31.679 31.700 -0.008 0.000 0.790 63 T N -0.198 114.353 114.554 -0.005 0.000 2.635 63 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 63 T C 1.676 176.396 174.700 0.033 0.000 1.040 63 T CA 1.264 63.368 62.100 0.007 0.000 1.156 63 T CB -0.784 68.083 68.868 -0.002 0.000 0.863 63 T HN -0.027 nan 8.240 nan 0.000 0.430 64 I N 1.335 121.924 120.570 0.032 0.000 2.353 64 I HA -0.074 4.095 4.170 -0.000 0.000 0.248 64 I C 2.513 178.680 176.117 0.084 0.000 1.119 64 I CA 1.107 62.457 61.300 0.082 0.000 1.417 64 I CB -1.376 36.650 38.000 0.043 0.000 1.078 64 I HN 0.367 nan 8.210 nan 0.000 0.421 65 Q N 0.727 120.558 119.800 0.052 0.000 2.077 65 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 65 Q C 1.947 177.982 176.000 0.059 0.000 0.989 65 Q CA 1.592 57.426 55.803 0.052 0.000 0.853 65 Q CB -0.140 28.614 28.738 0.026 0.000 0.907 65 Q HN 0.511 nan 8.270 nan 0.000 0.418 66 N N -0.039 118.688 118.700 0.045 0.000 2.331 66 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 66 N C 1.488 177.026 175.510 0.047 0.000 1.019 66 N CA 1.039 54.114 53.050 0.042 0.000 0.881 66 N CB -0.116 38.387 38.487 0.027 0.000 0.972 66 N HN 0.226 nan 8.380 nan 0.000 0.435 67 A N 1.340 124.193 122.820 0.055 0.000 1.898 67 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 67 A C 2.062 179.660 177.584 0.023 0.000 1.181 67 A CA 1.428 53.492 52.037 0.046 0.000 0.620 67 A CB -0.576 18.474 19.000 0.084 0.000 0.819 67 A HN 0.266 nan 8.150 nan 0.000 0.442 68 N N 0.095 118.824 118.700 0.048 0.000 2.142 68 N HA -0.055 4.684 4.740 -0.000 0.000 0.186 68 N C 1.549 177.097 175.510 0.063 0.000 1.023 68 N CA 1.301 54.352 53.050 0.002 0.000 0.852 68 N CB -0.373 38.180 38.487 0.110 0.000 0.998 68 N HN 0.466 nan 8.380 nan 0.000 0.424 69 L N 0.446 121.756 121.223 0.146 0.000 2.046 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 69 L C 2.335 179.281 176.870 0.127 0.000 1.077 69 L CA 1.200 56.153 54.840 0.187 0.000 0.747 69 L CB -0.307 41.815 42.059 0.106 0.000 0.896 69 L HN 0.188 nan 8.230 nan 0.000 0.432 70 R N -0.140 120.395 120.500 0.057 0.000 2.081 70 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 70 R C 2.424 178.728 176.300 0.007 0.000 1.131 70 R CA 1.336 57.454 56.100 0.030 0.000 0.960 70 R CB -0.487 29.820 30.300 0.011 0.000 0.856 70 R HN 0.368 nan 8.270 nan 0.000 0.436 71 A N 0.735 123.521 122.820 -0.056 0.000 1.902 71 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 71 A C 1.857 179.371 177.584 -0.117 0.000 1.181 71 A CA 1.229 53.181 52.037 -0.141 0.000 0.623 71 A CB -0.561 18.273 19.000 -0.276 0.000 0.818 71 A HN 0.182 nan 8.150 nan 0.000 0.443 72 F N 0.158 120.115 119.950 0.011 0.000 2.234 72 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 72 F C 2.731 178.532 175.800 0.002 0.000 1.087 72 F CA 0.553 58.556 58.000 0.006 0.000 1.340 72 F CB -0.651 38.345 39.000 -0.006 0.000 1.031 72 F HN 0.256 nan 8.300 nan 0.000 0.500 73 A N -0.342 122.585 122.820 0.177 0.000 2.019 73 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 73 A C 2.226 179.852 177.584 0.070 0.000 1.164 73 A CA 1.425 53.522 52.037 0.100 0.000 0.644 73 A CB -1.023 18.017 19.000 0.067 0.000 0.805 73 A HN 0.242 nan 8.150 nan 0.000 0.449 74 A N -1.701 121.153 122.820 0.057 0.000 2.251 74 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 74 A C 1.683 179.293 177.584 0.043 0.000 1.187 74 A CA 1.043 53.100 52.037 0.033 0.000 0.823 74 A CB -0.915 18.088 19.000 0.006 0.000 0.846 74 A HN 1.817 nan 8.150 nan 0.000 0.486 75 G N -0.877 107.972 108.800 0.081 0.000 2.160 75 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.251 75 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.251 75 G C 0.176 175.125 174.900 0.082 0.000 1.008 75 G CA 0.197 45.355 45.100 0.096 0.000 0.724 75 G HN 0.749 nan 8.290 nan 0.000 0.514 76 V N 1.683 121.620 119.914 0.039 0.000 2.572 76 V HA 0.539 4.658 4.120 -0.000 0.000 0.291 76 V C 1.139 177.246 176.094 0.023 0.000 1.039 76 V CA 0.812 63.104 62.300 -0.014 0.000 1.055 76 V CB 0.980 32.738 31.823 -0.109 0.000 0.969 76 V HN 0.833 nan 8.190 nan 0.000 0.482 77 T N 2.756 117.342 114.554 0.052 0.000 2.930 77 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 77 T C -2.130 172.624 174.700 0.090 0.000 1.052 77 T CA -2.149 60.016 62.100 0.108 0.000 1.017 77 T CB 2.185 71.126 68.868 0.122 0.000 1.137 77 T HN 0.306 nan 8.240 nan 0.000 0.511 78 P HA -0.015 nan 4.420 nan 0.000 0.216 78 P C 1.660 179.092 177.300 0.220 0.000 1.150 78 P CA 1.494 64.690 63.100 0.160 0.000 0.837 78 P CB -0.246 31.607 31.700 0.255 0.000 0.786 79 A N -0.240 122.709 122.820 0.214 0.000 1.902 79 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 79 A C 2.194 179.874 177.584 0.159 0.000 1.181 79 A CA 1.648 53.811 52.037 0.210 0.000 0.623 79 A CB -1.287 17.791 19.000 0.130 0.000 0.818 79 A HN 0.223 nan 8.150 nan 0.000 0.443 80 Q N -1.231 118.627 119.800 0.097 0.000 2.167 80 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 80 Q C 2.238 178.254 176.000 0.026 0.000 0.970 80 Q CA 1.326 57.163 55.803 0.055 0.000 0.855 80 Q CB -0.410 28.348 28.738 0.033 0.000 0.911 80 Q HN 0.758 nan 8.270 nan 0.000 0.438 81 C N -0.120 119.175 119.300 -0.008 0.000 2.429 81 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 81 C C 2.240 177.142 174.990 -0.146 0.000 1.262 81 C CA 0.425 59.374 59.018 -0.114 0.000 1.733 81 C CB -0.950 26.669 27.740 -0.201 0.000 2.010 81 C HN 0.436 nan 8.230 nan 0.000 0.483 82 F N 1.275 121.217 119.950 -0.014 0.000 2.293 82 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 82 F C 2.335 178.116 175.800 -0.032 0.000 1.086 82 F CA 1.426 59.403 58.000 -0.039 0.000 1.375 82 F CB -0.596 38.370 39.000 -0.057 0.000 1.045 82 F HN 0.364 nan 8.300 nan 0.000 0.516 83 E N -0.438 119.847 120.200 0.142 0.000 2.106 83 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 83 E C 2.232 178.856 176.600 0.040 0.000 0.984 83 E CA 1.190 57.636 56.400 0.078 0.000 0.806 83 E CB -0.184 29.550 29.700 0.056 0.000 0.750 83 E HN 0.402 nan 8.360 nan 0.000 0.458 84 M N 0.373 119.982 119.600 0.014 0.000 2.132 84 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 84 M C 2.279 178.575 176.300 -0.007 0.000 1.065 84 M CA 1.303 56.598 55.300 -0.009 0.000 1.122 84 M CB -0.240 32.338 32.600 -0.038 0.000 1.365 84 M HN 0.123 nan 8.290 nan 0.000 0.411 85 L N -0.106 121.106 121.223 -0.018 0.000 2.042 85 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 85 L C 2.867 179.753 176.870 0.028 0.000 1.076 85 L CA 1.272 56.106 54.840 -0.010 0.000 0.749 85 L CB -0.954 41.086 42.059 -0.033 0.000 0.893 85 L HN 0.312 nan 8.230 nan 0.000 0.432 86 A N -0.052 122.798 122.820 0.049 0.000 1.908 86 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 86 A C 2.212 179.808 177.584 0.021 0.000 1.181 86 A CA 1.923 53.984 52.037 0.040 0.000 0.627 86 A CB -0.716 18.309 19.000 0.042 0.000 0.818 86 A HN 0.335 nan 8.150 nan 0.000 0.445 87 L N -0.065 121.168 121.223 0.017 0.000 2.056 87 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 87 L C 2.202 179.079 176.870 0.012 0.000 1.078 87 L CA 1.604 56.447 54.840 0.006 0.000 0.749 87 L CB -0.489 41.573 42.059 0.004 0.000 0.901 87 L HN 0.438 nan 8.230 nan 0.000 0.433 88 I N -0.632 119.959 120.570 0.035 0.000 2.208 88 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 88 I C 2.631 178.813 176.117 0.108 0.000 1.097 88 I CA 1.341 62.698 61.300 0.096 0.000 1.363 88 I CB -0.363 37.676 38.000 0.065 0.000 1.051 88 I HN 0.280 nan 8.210 nan 0.000 0.413 89 R N 1.500 122.031 120.500 0.051 0.000 2.092 89 R HA -0.148 4.191 4.340 -0.000 0.000 0.231 89 R C 1.929 178.233 176.300 0.006 0.000 1.119 89 R CA 1.565 57.687 56.100 0.037 0.000 0.970 89 R CB -0.451 29.863 30.300 0.023 0.000 0.864 89 R HN 0.368 nan 8.270 nan 0.000 0.440 90 E N -0.100 120.092 120.200 -0.013 0.000 2.204 90 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 90 E C 1.549 178.092 176.600 -0.094 0.000 0.989 90 E CA 1.107 57.483 56.400 -0.040 0.000 0.824 90 E CB 0.107 29.788 29.700 -0.032 0.000 0.756 90 E HN 0.368 nan 8.360 nan 0.000 0.477 91 K N -0.362 119.944 120.400 -0.156 0.000 2.211 91 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 91 K C 0.287 176.524 176.600 -0.605 0.000 1.052 91 K CA 0.559 56.614 56.287 -0.387 0.000 0.973 91 K CB 0.417 32.618 32.500 -0.498 0.000 0.766 91 K HN 0.131 nan 8.250 nan 0.000 0.466 92 H N 0.725 119.779 119.070 -0.027 0.000 2.953 92 H HA 0.129 4.685 4.556 -0.000 0.000 0.290 92 H C -2.104 173.201 175.328 -0.039 0.000 1.113 92 H CA -1.785 54.243 56.048 -0.035 0.000 1.454 92 H CB 1.515 31.252 29.762 -0.041 0.000 1.525 92 H HN -0.002 nan 8.280 nan 0.000 0.505 93 P HA -0.101 nan 4.420 nan 0.000 0.225 93 P C 1.242 178.540 177.300 -0.004 0.000 1.156 93 P CA 1.065 64.169 63.100 0.007 0.000 0.787 93 P CB 0.375 32.070 31.700 -0.008 0.000 0.802 94 T N -4.187 110.364 114.554 -0.005 0.000 2.971 94 T HA 0.186 4.536 4.350 -0.000 0.000 0.252 94 T C 0.941 175.589 174.700 -0.087 0.000 1.022 94 T CA -0.349 61.727 62.100 -0.042 0.000 0.980 94 T CB -0.588 68.258 68.868 -0.037 0.000 1.044 94 T HN -0.017 nan 8.240 nan 0.000 0.501 95 I N 3.880 124.405 120.570 -0.075 0.000 2.598 95 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 95 I C -2.553 173.444 176.117 -0.199 0.000 1.140 95 I CA -2.516 58.701 61.300 -0.139 0.000 1.420 95 I CB 1.087 39.008 38.000 -0.131 0.000 1.387 95 I HN 0.011 nan 8.210 nan 0.000 0.553 96 P HA 0.228 nan 4.420 nan 0.000 0.271 96 P C -0.997 176.127 177.300 -0.292 0.000 1.216 96 P CA 0.218 62.999 63.100 -0.531 0.000 0.771 96 P CB 0.484 31.487 31.700 -1.162 0.000 0.864 97 I N 2.721 123.197 120.570 -0.157 0.000 2.389 97 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 97 I C 0.655 176.848 176.117 0.127 0.000 0.999 97 I CA -0.299 60.993 61.300 -0.013 0.000 1.129 97 I CB 1.947 39.938 38.000 -0.015 0.000 1.288 97 I HN 0.346 nan 8.210 nan 0.000 0.444 98 G N 6.895 115.820 108.800 0.208 0.000 2.452 98 G HA2 0.751 4.711 3.960 -0.000 0.000 0.324 98 G HA3 0.751 4.711 3.960 -0.000 0.000 0.324 98 G C -0.955 174.061 174.900 0.193 0.000 1.214 98 G CA -0.539 44.737 45.100 0.293 0.000 0.947 98 G HN 0.389 nan 8.290 nan 0.000 0.478 99 L N 1.123 122.446 121.223 0.168 0.000 2.331 99 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 99 L C -0.693 176.260 176.870 0.138 0.000 1.022 99 L CA -1.062 53.853 54.840 0.126 0.000 0.812 99 L CB 2.036 44.155 42.059 0.100 0.000 1.257 99 L HN 0.341 nan 8.230 nan 0.000 0.435 100 L N 3.905 125.217 121.223 0.147 0.000 2.294 100 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 100 L C -0.582 176.287 176.870 -0.002 0.000 1.015 100 L CA 0.022 54.915 54.840 0.089 0.000 0.831 100 L CB 0.869 43.059 42.059 0.219 0.000 1.217 100 L HN 0.464 nan 8.230 nan 0.000 0.420 101 M N 3.944 123.461 119.600 -0.138 0.000 2.716 101 M HA 0.422 4.902 4.480 -0.000 0.000 0.307 101 M C -1.180 174.848 176.300 -0.454 0.000 1.223 101 M CA -0.409 54.770 55.300 -0.202 0.000 0.871 101 M CB 1.839 34.317 32.600 -0.203 0.000 1.739 101 M HN 0.374 nan 8.290 nan 0.000 0.475 102 Y N -0.656 119.438 120.300 -0.343 0.000 2.409 102 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 102 Y C 1.231 176.848 175.900 -0.472 0.000 1.033 102 Y CA -0.143 57.674 58.100 -0.473 0.000 1.094 102 Y CB 1.765 39.694 38.460 -0.886 0.000 1.210 102 Y HN 0.883 nan 8.280 nan 0.000 0.456 103 A N 2.312 124.995 122.820 -0.229 0.000 1.927 103 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 103 A C 1.983 179.552 177.584 -0.025 0.000 1.185 103 A CA 2.613 54.566 52.037 -0.140 0.000 0.639 103 A CB -0.677 18.247 19.000 -0.128 0.000 0.820 103 A HN 0.915 nan 8.150 nan 0.000 0.451 104 N N -0.268 118.385 118.700 -0.079 0.000 2.223 104 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 104 N C 1.466 177.011 175.510 0.058 0.000 1.016 104 N CA 1.357 54.450 53.050 0.072 0.000 0.863 104 N CB -0.361 38.221 38.487 0.157 0.000 0.983 104 N HN 0.525 nan 8.380 nan 0.000 0.429 105 L N -0.816 120.337 121.223 -0.118 0.000 2.291 105 L HA -0.049 4.290 4.340 -0.000 0.000 0.214 105 L C 1.773 178.517 176.870 -0.210 0.000 1.120 105 L CA 0.415 55.216 54.840 -0.065 0.000 0.799 105 L CB -0.099 41.919 42.059 -0.069 0.000 0.925 105 L HN 0.092 nan 8.230 nan 0.000 0.446 106 V N -1.176 118.511 119.914 -0.379 0.000 2.500 106 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 106 V C 2.028 178.075 176.094 -0.078 0.000 1.039 106 V CA 1.231 63.138 62.300 -0.655 0.000 1.053 106 V CB -0.327 31.194 31.823 -0.504 0.000 0.695 106 V HN 0.307 nan 8.190 nan 0.000 0.463 107 F N 1.736 121.663 119.950 -0.038 0.000 2.293 107 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 107 F C 2.144 177.957 175.800 0.022 0.000 1.089 107 F CA 1.337 59.346 58.000 0.015 0.000 1.377 107 F CB -0.359 38.687 39.000 0.076 0.000 1.051 107 F HN 0.205 nan 8.300 nan 0.000 0.511 108 N N 1.377 120.124 118.700 0.079 0.000 2.100 108 N HA -0.344 4.396 4.740 -0.000 0.000 0.199 108 N C 1.253 176.704 175.510 -0.099 0.000 1.017 108 N CA 2.836 55.902 53.050 0.027 0.000 0.890 108 N CB -1.097 37.452 38.487 0.102 0.000 1.080 108 N HN 0.437 nan 8.380 nan 0.000 0.525 109 N N -1.032 117.633 118.700 -0.058 0.000 2.279 109 N HA 0.449 5.189 4.740 -0.000 0.000 0.226 109 N C 0.369 175.810 175.510 -0.115 0.000 1.126 109 N CA 0.518 53.526 53.050 -0.070 0.000 0.846 109 N CB -0.068 38.414 38.487 -0.008 0.000 1.050 109 N HN 0.754 nan 8.380 nan 0.000 0.502 110 G N -0.355 108.315 108.800 -0.217 0.000 3.233 110 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 110 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 110 G C 0.537 175.387 174.900 -0.084 0.000 1.153 110 G CA -0.231 44.746 45.100 -0.206 0.000 0.853 110 G HN 0.302 nan 8.290 nan 0.000 0.582 111 I N 0.925 121.444 120.570 -0.086 0.000 2.179 111 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 111 I C 2.448 178.686 176.117 0.202 0.000 1.088 111 I CA 1.996 63.329 61.300 0.056 0.000 1.357 111 I CB -0.164 37.781 38.000 -0.092 0.000 1.051 111 I HN 0.723 nan 8.210 nan 0.000 0.409 112 D N 0.860 121.320 120.400 0.099 0.000 2.117 112 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 112 D C 2.183 178.482 176.300 -0.002 0.000 0.987 112 D CA 1.488 55.559 54.000 0.119 0.000 0.829 112 D CB 0.063 40.928 40.800 0.110 0.000 0.961 112 D HN 0.305 nan 8.370 nan 0.000 0.460 113 A N -0.527 122.286 122.820 -0.012 0.000 1.933 113 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 113 A C 2.100 179.609 177.584 -0.125 0.000 1.175 113 A CA 1.109 53.100 52.037 -0.078 0.000 0.628 113 A CB -1.074 17.891 19.000 -0.058 0.000 0.814 113 A HN 0.437 nan 8.150 nan 0.000 0.444 114 F N -0.719 119.132 119.950 -0.165 0.000 2.102 114 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 114 F C 2.064 177.691 175.800 -0.288 0.000 1.105 114 F CA 1.744 59.613 58.000 -0.218 0.000 1.239 114 F CB -0.396 38.484 39.000 -0.200 0.000 0.991 114 F HN 0.292 nan 8.300 nan 0.000 0.474 115 Y N 0.075 120.310 120.300 -0.107 0.000 2.352 115 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 115 Y C 2.519 178.106 175.900 -0.522 0.000 1.136 115 Y CA 1.031 58.993 58.100 -0.231 0.000 1.227 115 Y CB -1.078 37.346 38.460 -0.060 0.000 0.991 115 Y HN 0.169 nan 8.280 nan 0.000 0.545 116 A N 0.032 122.462 122.820 -0.650 0.000 1.930 116 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 116 A C 2.184 179.593 177.584 -0.291 0.000 1.175 116 A CA 1.743 53.477 52.037 -0.504 0.000 0.627 116 A CB -0.483 18.321 19.000 -0.327 0.000 0.815 116 A HN 0.308 nan 8.150 nan 0.000 0.443 117 R N -0.212 120.030 120.500 -0.430 0.000 2.092 117 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 117 R C 1.951 177.988 176.300 -0.438 0.000 1.119 117 R CA 2.028 57.791 56.100 -0.561 0.000 0.970 117 R CB -1.496 28.201 30.300 -1.005 0.000 0.864 117 R HN 0.524 nan 8.270 nan 0.000 0.440 118 C N 0.329 119.404 119.300 -0.375 0.000 2.432 118 C HA -0.065 4.394 4.460 -0.000 0.000 0.277 118 C C 2.507 177.492 174.990 -0.009 0.000 1.249 118 C CA 1.209 60.169 59.018 -0.096 0.000 1.725 118 C CB -0.810 26.857 27.740 -0.122 0.000 2.028 118 C HN 0.672 nan 8.230 nan 0.000 0.477 119 E N 0.424 120.620 120.200 -0.006 0.000 2.077 119 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 119 E C 2.208 178.821 176.600 0.022 0.000 0.989 119 E CA 1.255 57.688 56.400 0.055 0.000 0.800 119 E CB -0.309 29.466 29.700 0.125 0.000 0.746 119 E HN 0.705 nan 8.360 nan 0.000 0.452 120 Q N 0.361 120.146 119.800 -0.026 0.000 2.084 120 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 120 Q C 2.216 178.209 176.000 -0.013 0.000 0.978 120 Q CA 2.149 57.933 55.803 -0.032 0.000 0.844 120 Q CB 0.036 28.724 28.738 -0.084 0.000 0.898 120 Q HN 0.393 nan 8.270 nan 0.000 0.426 121 V N -4.089 115.827 119.914 0.002 0.000 3.406 121 V HA 0.355 4.475 4.120 -0.000 0.000 0.263 121 V C 1.098 177.218 176.094 0.043 0.000 1.172 121 V CA 0.949 63.275 62.300 0.043 0.000 1.140 121 V CB 0.118 32.016 31.823 0.125 0.000 0.784 121 V HN 0.459 nan 8.190 nan 0.000 0.467 122 G N -0.247 108.577 108.800 0.041 0.000 2.138 122 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 122 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 122 G C -0.032 174.894 174.900 0.044 0.000 0.998 122 G CA -0.094 45.028 45.100 0.037 0.000 0.668 122 G HN 0.663 nan 8.290 nan 0.000 0.516 123 V N 0.910 120.862 119.914 0.063 0.000 2.811 123 V HA 0.266 4.385 4.120 -0.000 0.000 0.302 123 V C 1.128 177.288 176.094 0.109 0.000 1.063 123 V CA 0.771 63.117 62.300 0.077 0.000 1.088 123 V CB 1.384 33.258 31.823 0.086 0.000 0.982 123 V HN 0.329 nan 8.190 nan 0.000 0.485 124 D N 1.066 121.549 120.400 0.139 0.000 2.380 124 D HA 0.112 4.752 4.640 -0.000 0.000 0.212 124 D C 0.639 177.150 176.300 0.351 0.000 1.021 124 D CA 0.765 54.893 54.000 0.213 0.000 0.884 124 D CB 0.949 41.812 40.800 0.105 0.000 1.001 124 D HN 0.671 nan 8.370 nan 0.000 0.506 125 S N -0.413 115.496 115.700 0.349 0.000 2.596 125 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 125 S C -1.068 173.658 174.600 0.211 0.000 1.155 125 S CA -0.743 57.615 58.200 0.264 0.000 0.827 125 S CB 2.634 65.954 63.200 0.199 0.000 1.130 125 S HN -0.164 nan 8.310 nan 0.000 0.467 126 V N 1.757 121.767 119.914 0.160 0.000 2.668 126 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 126 V C -1.051 175.049 176.094 0.010 0.000 1.071 126 V CA -0.615 61.780 62.300 0.158 0.000 0.894 126 V CB 1.658 33.670 31.823 0.315 0.000 1.008 126 V HN 0.939 nan 8.190 nan 0.000 0.425 127 L N 5.703 126.905 121.223 -0.036 0.000 2.298 127 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 127 L C -0.910 175.844 176.870 -0.192 0.000 1.013 127 L CA -0.556 54.189 54.840 -0.159 0.000 0.824 127 L CB 1.623 43.620 42.059 -0.104 0.000 1.221 127 L HN 0.501 nan 8.230 nan 0.000 0.418 128 V N 5.978 125.734 119.914 -0.264 0.000 2.334 128 V HA 0.239 4.359 4.120 -0.000 0.000 0.267 128 V C 1.229 177.103 176.094 -0.367 0.000 1.040 128 V CA 0.175 62.273 62.300 -0.337 0.000 0.866 128 V CB 0.736 32.307 31.823 -0.420 0.000 1.019 128 V HN 1.015 nan 8.190 nan 0.000 0.468 129 A N 4.420 126.967 122.820 -0.455 0.000 1.903 129 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 129 A C 1.528 178.950 177.584 -0.270 0.000 1.191 129 A CA 2.173 53.954 52.037 -0.426 0.000 0.638 129 A CB -0.290 18.282 19.000 -0.713 0.000 0.823 129 A HN 0.916 nan 8.150 nan 0.000 0.451 130 D N -1.026 119.226 120.400 -0.247 0.000 2.491 130 D HA 0.266 4.906 4.640 -0.000 0.000 0.228 130 D C -0.422 175.781 176.300 -0.162 0.000 1.183 130 D CA -0.171 53.760 54.000 -0.114 0.000 0.827 130 D CB -0.194 40.618 40.800 0.020 0.000 0.989 130 D HN 0.069 nan 8.370 nan 0.000 0.494 131 V N 2.684 122.460 119.914 -0.231 0.000 2.325 131 V HA 0.311 4.431 4.120 -0.000 0.000 0.280 131 V C -2.043 173.995 176.094 -0.094 0.000 1.016 131 V CA -1.346 60.800 62.300 -0.256 0.000 0.818 131 V CB 1.721 33.191 31.823 -0.588 0.000 1.019 131 V HN 0.128 nan 8.190 nan 0.000 0.434 132 P HA 0.168 nan 4.420 nan 0.000 0.274 132 P C 1.297 178.620 177.300 0.039 0.000 1.246 132 P CA -0.149 62.958 63.100 0.011 0.000 0.795 132 P CB 1.552 33.247 31.700 -0.008 0.000 1.006 133 V N -0.997 118.919 119.914 0.003 0.000 2.453 133 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 133 V C 1.945 178.012 176.094 -0.045 0.000 1.068 133 V CA 2.028 64.263 62.300 -0.108 0.000 1.070 133 V CB -1.815 29.897 31.823 -0.186 0.000 0.664 133 V HN 0.377 nan 8.190 nan 0.000 0.461 134 E N 0.587 120.778 120.200 -0.015 0.000 2.209 134 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 134 E C 2.010 178.614 176.600 0.006 0.000 0.993 134 E CA 1.428 57.827 56.400 -0.003 0.000 0.819 134 E CB -0.176 29.523 29.700 -0.002 0.000 0.745 134 E HN 0.717 nan 8.360 nan 0.000 0.477 135 E N -0.857 119.356 120.200 0.021 0.000 2.538 135 E HA 0.086 4.436 4.350 -0.000 0.000 0.207 135 E C 1.234 177.920 176.600 0.144 0.000 1.002 135 E CA 0.300 56.737 56.400 0.062 0.000 0.952 135 E CB 0.739 30.464 29.700 0.043 0.000 1.031 135 E HN 0.225 nan 8.360 nan 0.000 0.476 136 S N 0.328 116.095 115.700 0.112 0.000 2.481 136 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 136 S C 2.153 176.882 174.600 0.215 0.000 0.996 136 S CA 0.624 58.963 58.200 0.232 0.000 0.942 136 S CB 0.036 63.416 63.200 0.300 0.000 0.768 136 S HN 0.191 nan 8.310 nan 0.000 0.520 137 A N 4.052 126.896 122.820 0.040 0.000 1.882 137 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 137 A C 0.558 178.149 177.584 0.011 0.000 1.253 137 A CA 2.171 54.186 52.037 -0.037 0.000 0.664 137 A CB -2.076 16.891 19.000 -0.056 0.000 0.838 137 A HN 0.632 nan 8.150 nan 0.000 0.460 138 P HA -0.133 nan 4.420 nan 0.000 0.218 138 P C 1.183 178.383 177.300 -0.166 0.000 1.149 138 P CA 1.250 64.289 63.100 -0.102 0.000 0.817 138 P CB -0.251 31.342 31.700 -0.179 0.000 0.785 139 F N 1.647 121.611 119.950 0.024 0.000 2.098 139 F HA -0.038 4.489 4.527 -0.000 0.000 0.294 139 F C 2.825 178.512 175.800 -0.187 0.000 1.107 139 F CA 1.254 59.259 58.000 0.009 0.000 1.234 139 F CB -1.064 38.002 39.000 0.111 0.000 1.002 139 F HN -0.141 nan 8.300 nan 0.000 0.472 140 R N 0.585 121.160 120.500 0.125 0.000 2.148 140 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 140 R C 1.719 177.976 176.300 -0.072 0.000 1.103 140 R CA 1.385 57.502 56.100 0.028 0.000 0.983 140 R CB -0.915 29.492 30.300 0.178 0.000 0.874 140 R HN 0.348 nan 8.270 nan 0.000 0.451 141 Q N 1.096 120.849 119.800 -0.077 0.000 2.046 141 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 141 Q C 2.382 178.316 176.000 -0.111 0.000 0.975 141 Q CA 1.697 57.452 55.803 -0.080 0.000 0.836 141 Q CB -0.134 28.565 28.738 -0.065 0.000 0.896 141 Q HN 0.513 nan 8.270 nan 0.000 0.428 142 A N 1.038 123.754 122.820 -0.174 0.000 1.933 142 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 142 A C 2.266 179.701 177.584 -0.248 0.000 1.175 142 A CA 1.504 53.459 52.037 -0.136 0.000 0.628 142 A CB -0.799 18.129 19.000 -0.119 0.000 0.814 142 A HN 0.392 nan 8.150 nan 0.000 0.444 143 A N 0.078 122.490 122.820 -0.680 0.000 1.865 143 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 143 A C 2.157 179.704 177.584 -0.063 0.000 1.191 143 A CA 1.582 53.326 52.037 -0.488 0.000 0.623 143 A CB -0.742 18.028 19.000 -0.383 0.000 0.826 143 A HN 0.474 nan 8.150 nan 0.000 0.444 144 L N -1.113 120.072 121.223 -0.063 0.000 2.079 144 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 144 L C 2.799 179.654 176.870 -0.025 0.000 1.081 144 L CA 1.403 56.237 54.840 -0.009 0.000 0.752 144 L CB -0.537 41.518 42.059 -0.007 0.000 0.896 144 L HN 0.367 nan 8.230 nan 0.000 0.433 145 R N -0.642 119.818 120.500 -0.066 0.000 2.152 145 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 145 R C 0.951 177.048 176.300 -0.337 0.000 1.117 145 R CA 1.056 57.041 56.100 -0.192 0.000 0.981 145 R CB -0.209 29.942 30.300 -0.249 0.000 0.870 145 R HN 0.501 nan 8.270 nan 0.000 0.451 146 H N -0.290 118.791 119.070 0.019 0.000 2.486 146 H HA 0.236 4.792 4.556 -0.000 0.000 0.284 146 H C -0.289 175.078 175.328 0.065 0.000 1.103 146 H CA -0.418 55.662 56.048 0.053 0.000 1.089 146 H CB 0.248 30.069 29.762 0.098 0.000 1.603 146 H HN 0.098 nan 8.280 nan 0.000 0.557 147 N N 0.891 119.654 118.700 0.106 0.000 2.735 147 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 147 N C -0.875 174.722 175.510 0.144 0.000 1.083 147 N CA 0.584 53.695 53.050 0.103 0.000 0.703 147 N CB -0.994 37.544 38.487 0.085 0.000 1.005 147 N HN 0.342 nan 8.380 nan 0.000 0.550 148 I N 0.327 120.999 120.570 0.170 0.000 2.412 148 I HA 0.432 4.602 4.170 -0.000 0.000 0.296 148 I C 0.893 177.103 176.117 0.155 0.000 0.987 148 I CA -1.178 60.247 61.300 0.209 0.000 1.180 148 I CB 1.484 39.686 38.000 0.335 0.000 1.340 148 I HN 0.073 nan 8.210 nan 0.000 0.455 149 A N 9.248 132.161 122.820 0.155 0.000 2.362 149 A HA 0.577 4.897 4.320 -0.000 0.000 0.276 149 A C -2.327 175.256 177.584 -0.001 0.000 1.153 149 A CA -1.142 50.938 52.037 0.070 0.000 0.813 149 A CB -0.211 18.815 19.000 0.043 0.000 1.081 149 A HN 0.428 nan 8.150 nan 0.000 0.507 150 P HA 0.303 nan 4.420 nan 0.000 0.293 150 P C -0.730 176.304 177.300 -0.443 0.000 1.313 150 P CA -0.151 62.823 63.100 -0.211 0.000 0.787 150 P CB 1.062 32.676 31.700 -0.144 0.000 0.910 151 I N 4.694 124.937 120.570 -0.546 0.000 2.396 151 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 151 I C 0.380 176.064 176.117 -0.722 0.000 0.999 151 I CA -0.535 60.421 61.300 -0.574 0.000 1.310 151 I CB -0.146 37.544 38.000 -0.517 0.000 1.404 151 I HN 0.231 nan 8.210 nan 0.000 0.496 152 F N 5.026 124.916 119.950 -0.099 0.000 2.532 152 F HA 0.485 5.012 4.527 -0.000 0.000 0.321 152 F C 0.326 176.108 175.800 -0.030 0.000 1.089 152 F CA -0.855 57.111 58.000 -0.055 0.000 0.926 152 F CB 1.535 40.527 39.000 -0.012 0.000 1.168 152 F HN 0.118 nan 8.300 nan 0.000 0.459 153 I N 2.214 122.862 120.570 0.129 0.000 2.441 153 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 153 I C -0.159 175.989 176.117 0.051 0.000 1.049 153 I CA -0.266 61.045 61.300 0.020 0.000 1.381 153 I CB 1.059 38.972 38.000 -0.145 0.000 1.409 153 I HN 0.565 nan 8.210 nan 0.000 0.523 154 C N 9.623 128.954 119.300 0.051 0.000 2.264 154 C HA 0.515 4.974 4.460 -0.000 0.000 0.322 154 C C -2.277 172.708 174.990 -0.009 0.000 1.210 154 C CA -1.696 57.340 59.018 0.029 0.000 1.539 154 C CB 0.522 28.289 27.740 0.045 0.000 2.167 154 C HN 0.501 nan 8.230 nan 0.000 0.463 155 P HA 0.184 nan 4.420 nan 0.000 0.272 155 P C -1.834 175.459 177.300 -0.013 0.000 1.223 155 P CA -0.948 62.128 63.100 -0.040 0.000 0.784 155 P CB 0.482 32.164 31.700 -0.030 0.000 0.923 156 P HA -0.139 nan 4.420 nan 0.000 0.228 156 P C 0.264 177.580 177.300 0.027 0.000 1.151 156 P CA 1.394 64.502 63.100 0.013 0.000 0.770 156 P CB -0.020 31.689 31.700 0.014 0.000 0.786 157 N N -0.938 117.774 118.700 0.020 0.000 2.177 157 N HA 0.118 4.858 4.740 -0.000 0.000 0.218 157 N C 0.368 175.895 175.510 0.028 0.000 1.182 157 N CA -0.354 52.712 53.050 0.027 0.000 0.882 157 N CB -0.225 38.273 38.487 0.018 0.000 1.052 157 N HN -0.115 nan 8.380 nan 0.000 0.519 158 A N 1.629 124.463 122.820 0.023 0.000 2.584 158 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 158 A C 0.194 177.799 177.584 0.035 0.000 1.043 158 A CA 0.114 52.162 52.037 0.019 0.000 0.756 158 A CB -0.275 18.733 19.000 0.012 0.000 0.963 158 A HN 0.589 nan 8.150 nan 0.000 0.511 159 D N 1.379 121.793 120.400 0.023 0.000 2.433 159 D HA 0.185 4.825 4.640 -0.000 0.000 0.255 159 D C 0.630 176.951 176.300 0.037 0.000 1.226 159 D CA 0.000 54.020 54.000 0.033 0.000 1.015 159 D CB 0.253 41.062 40.800 0.015 0.000 1.091 159 D HN 0.476 nan 8.370 nan 0.000 0.527 160 D N -1.268 119.161 120.400 0.048 0.000 2.123 160 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 160 D C 1.121 177.401 176.300 -0.033 0.000 0.992 160 D CA 1.203 55.236 54.000 0.055 0.000 0.833 160 D CB -0.003 40.838 40.800 0.068 0.000 0.954 160 D HN 0.323 nan 8.370 nan 0.000 0.455 161 D N -0.395 119.973 120.400 -0.053 0.000 2.117 161 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 161 D C 2.023 178.251 176.300 -0.119 0.000 0.987 161 D CA 0.453 54.393 54.000 -0.100 0.000 0.829 161 D CB -0.332 40.425 40.800 -0.071 0.000 0.961 161 D HN 0.226 nan 8.370 nan 0.000 0.460 162 L N 0.655 121.833 121.223 -0.075 0.000 2.056 162 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 162 L C 2.176 178.993 176.870 -0.089 0.000 1.078 162 L CA 1.265 56.057 54.840 -0.080 0.000 0.749 162 L CB -0.590 41.444 42.059 -0.042 0.000 0.901 162 L HN 0.011 nan 8.230 nan 0.000 0.433 163 L N -0.886 120.314 121.223 -0.039 0.000 2.046 163 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 163 L C 2.755 179.591 176.870 -0.056 0.000 1.077 163 L CA 1.396 56.248 54.840 0.019 0.000 0.747 163 L CB -0.464 41.686 42.059 0.151 0.000 0.896 163 L HN 0.240 nan 8.230 nan 0.000 0.432 164 R N -0.610 119.743 120.500 -0.244 0.000 2.092 164 R HA -0.157 4.182 4.340 -0.000 0.000 0.231 164 R C 2.331 178.394 176.300 -0.394 0.000 1.119 164 R CA 1.194 57.021 56.100 -0.454 0.000 0.970 164 R CB -0.223 29.746 30.300 -0.552 0.000 0.864 164 R HN 0.477 nan 8.270 nan 0.000 0.440 165 Q N 0.002 119.569 119.800 -0.389 0.000 2.046 165 Q HA -0.110 4.229 4.340 -0.000 0.000 0.200 165 Q C 2.228 177.888 176.000 -0.566 0.000 0.975 165 Q CA 1.461 56.896 55.803 -0.612 0.000 0.836 165 Q CB 0.010 28.507 28.738 -0.401 0.000 0.896 165 Q HN 0.151 nan 8.270 nan 0.000 0.428 166 V N 1.020 120.758 119.914 -0.293 0.000 2.392 166 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 166 V C 2.237 178.287 176.094 -0.074 0.000 1.059 166 V CA 1.841 64.047 62.300 -0.156 0.000 1.051 166 V CB -0.945 30.858 31.823 -0.034 0.000 0.658 166 V HN 0.401 nan 8.190 nan 0.000 0.455 167 A N -0.842 121.928 122.820 -0.084 0.000 1.933 167 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 167 A C 2.552 180.107 177.584 -0.048 0.000 1.175 167 A CA 2.226 54.256 52.037 -0.012 0.000 0.628 167 A CB -0.624 18.415 19.000 0.065 0.000 0.814 167 A HN 0.497 nan 8.150 nan 0.000 0.444 168 S N -1.899 113.681 115.700 -0.200 0.000 2.377 168 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 168 S C 1.897 176.477 174.600 -0.034 0.000 1.030 168 S CA 1.187 59.267 58.200 -0.199 0.000 0.970 168 S CB -0.417 62.535 63.200 -0.413 0.000 0.830 168 S HN 0.566 nan 8.310 nan 0.000 0.473 169 Y N 1.785 122.052 120.300 -0.055 0.000 2.365 169 Y HA 0.360 4.910 4.550 0.000 0.000 0.293 169 Y C 1.778 177.813 175.900 0.225 0.000 1.119 169 Y CA -0.496 57.604 58.100 -0.000 0.000 1.203 169 Y CB -1.281 37.024 38.460 -0.259 0.000 1.026 169 Y HN 0.281 nan 8.280 nan 0.000 0.549 170 G N 0.862 109.900 108.800 0.397 0.000 2.572 170 G HA2 0.514 4.474 3.960 -0.000 0.000 0.261 170 G HA3 0.514 4.474 3.960 -0.000 0.000 0.261 170 G C -0.069 174.929 174.900 0.163 0.000 1.197 170 G CA -0.446 44.881 45.100 0.378 0.000 0.870 170 G HN -0.066 nan 8.290 nan 0.000 0.548 171 R N -0.971 119.565 120.500 0.061 0.000 2.781 171 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 171 R C 0.759 177.016 176.300 -0.072 0.000 1.025 171 R CA 0.035 56.154 56.100 0.032 0.000 0.914 171 R CB 1.053 31.390 30.300 0.062 0.000 1.236 171 R HN 1.347 nan 8.270 nan 0.000 0.465 172 G N 0.688 109.483 108.800 -0.010 0.000 5.452 172 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.310 172 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.310 172 G C -0.634 174.271 174.900 0.008 0.000 1.392 172 G CA 1.034 46.057 45.100 -0.130 0.000 0.942 172 G HN 0.799 nan 8.290 nan 0.000 0.776 173 Y N -1.314 118.877 120.300 -0.183 0.000 2.624 173 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 173 Y C -0.472 175.398 175.900 -0.050 0.000 1.155 173 Y CA -0.597 57.446 58.100 -0.096 0.000 1.046 173 Y CB 0.723 39.176 38.460 -0.012 0.000 1.316 173 Y HN 0.336 nan 8.280 nan 0.000 0.457 174 T N 2.805 117.441 114.554 0.137 0.000 2.767 174 T HA 0.197 4.547 4.350 -0.000 0.000 0.288 174 T C -1.494 173.366 174.700 0.268 0.000 0.963 174 T CA -0.254 61.914 62.100 0.113 0.000 1.019 174 T CB 0.216 69.128 68.868 0.074 0.000 0.923 174 T HN 0.563 nan 8.240 nan 0.000 0.468 175 Y N 4.354 124.732 120.300 0.130 0.000 2.504 175 Y HA 0.440 4.990 4.550 -0.000 0.000 0.351 175 Y C -0.502 175.424 175.900 0.043 0.000 0.988 175 Y CA -1.556 56.652 58.100 0.180 0.000 1.239 175 Y CB 0.103 38.643 38.460 0.134 0.000 1.128 175 Y HN 0.454 nan 8.280 nan 0.000 0.525 176 L N 7.370 128.690 121.223 0.163 0.000 2.260 176 L HA 0.389 4.728 4.340 -0.000 0.000 0.289 176 L C -0.992 175.932 176.870 0.090 0.000 1.057 176 L CA -0.157 54.742 54.840 0.098 0.000 0.811 176 L CB 0.284 42.356 42.059 0.022 0.000 1.184 176 L HN 0.554 nan 8.230 nan 0.000 0.429 177 L N 4.202 125.437 121.223 0.020 0.000 2.426 177 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 177 L C 0.950 177.801 176.870 -0.032 0.000 1.169 177 L CA -0.180 54.579 54.840 -0.135 0.000 0.836 177 L CB 1.026 42.871 42.059 -0.356 0.000 1.112 177 L HN 0.844 nan 8.230 nan 0.000 0.465 195 H N 1.503 120.554 119.070 -0.031 0.000 2.326 195 H HA 0.109 4.664 4.556 -0.001 0.000 0.301 195 H C 2.284 177.584 175.328 -0.048 0.000 1.081 195 H CA 2.239 58.264 56.048 -0.039 0.000 1.334 195 H CB -0.309 29.437 29.762 -0.027 0.000 1.385 195 H HN 0.498 nan 8.280 nan 0.000 0.504 196 L N -0.202 120.947 121.223 -0.124 0.000 2.017 196 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 196 L C 2.570 179.339 176.870 -0.169 0.000 1.073 196 L CA 1.469 56.209 54.840 -0.167 0.000 0.745 196 L CB -0.441 41.595 42.059 -0.038 0.000 0.894 196 L HN 0.343 nan 8.230 nan 0.000 0.432 197 I N 0.196 120.698 120.570 -0.113 0.000 2.226 197 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 197 I C 3.130 179.155 176.117 -0.153 0.000 1.100 197 I CA 1.664 62.899 61.300 -0.108 0.000 1.374 197 I CB -0.731 37.225 38.000 -0.072 0.000 1.057 197 I HN 0.369 nan 8.210 nan 0.000 0.413 198 E N 1.217 121.312 120.200 -0.175 0.000 2.072 198 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 198 E C 2.082 178.502 176.600 -0.301 0.000 0.985 198 E CA 1.411 57.692 56.400 -0.199 0.000 0.801 198 E CB -0.406 29.203 29.700 -0.153 0.000 0.750 198 E HN 0.295 nan 8.360 nan 0.000 0.452 199 K N -0.139 120.022 120.400 -0.399 0.000 2.057 199 K HA 0.103 4.423 4.320 -0.000 0.000 0.207 199 K C 2.134 178.430 176.600 -0.508 0.000 1.049 199 K CA 0.973 56.933 56.287 -0.545 0.000 0.931 199 K CB -0.431 31.758 32.500 -0.519 0.000 0.714 199 K HN 0.405 nan 8.250 nan 0.000 0.440 200 L N 0.404 121.472 121.223 -0.259 0.000 2.046 200 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 200 L C 2.103 178.884 176.870 -0.148 0.000 1.077 200 L CA 1.474 56.240 54.840 -0.122 0.000 0.747 200 L CB -0.302 41.712 42.059 -0.075 0.000 0.896 200 L HN 0.155 nan 8.230 nan 0.000 0.432 201 K N -0.354 119.922 120.400 -0.206 0.000 2.148 201 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 201 K C 2.010 178.420 176.600 -0.316 0.000 1.050 201 K CA 1.047 57.199 56.287 -0.225 0.000 0.942 201 K CB -0.073 32.307 32.500 -0.201 0.000 0.724 201 K HN 0.296 nan 8.250 nan 0.000 0.446 202 E N 0.192 120.175 120.200 -0.362 0.000 2.153 202 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 202 E C 0.647 177.127 176.600 -0.199 0.000 0.988 202 E CA 1.026 57.198 56.400 -0.379 0.000 0.811 202 E CB 0.159 29.543 29.700 -0.528 0.000 0.746 202 E HN 0.317 nan 8.360 nan 0.000 0.466 203 Y N -0.306 119.970 120.300 -0.040 0.000 2.470 203 Y HA 0.151 4.701 4.550 0.000 0.000 0.284 203 Y C -0.261 175.741 175.900 0.170 0.000 1.188 203 Y CA 0.164 58.307 58.100 0.072 0.000 1.269 203 Y CB -0.549 37.904 38.460 -0.011 0.000 1.094 203 Y HN 0.127 nan 8.280 nan 0.000 0.518 204 H N -1.574 117.532 119.070 0.060 0.000 2.770 204 H HA -0.099 4.457 4.556 -0.000 0.000 0.309 204 H C 0.744 176.085 175.328 0.023 0.000 1.206 204 H CA -0.103 55.960 56.048 0.025 0.000 1.147 204 H CB -1.437 28.342 29.762 0.029 0.000 1.422 204 H HN 0.395 nan 8.280 nan 0.000 0.420 205 A N 0.213 123.083 122.820 0.084 0.000 2.346 205 A HA 0.728 5.048 4.320 -0.000 0.000 0.252 205 A C 1.046 178.641 177.584 0.018 0.000 1.089 205 A CA -0.063 52.008 52.037 0.056 0.000 0.797 205 A CB 0.368 19.392 19.000 0.041 0.000 1.047 205 A HN 0.834 nan 8.150 nan 0.000 0.494 206 A N 1.254 124.087 122.820 0.020 0.000 2.466 206 A HA 0.505 4.825 4.320 -0.000 0.000 0.238 206 A C -2.254 175.280 177.584 -0.084 0.000 1.074 206 A CA -0.919 51.112 52.037 -0.010 0.000 0.774 206 A CB -0.879 18.126 19.000 0.010 0.000 1.015 206 A HN 0.613 nan 8.150 nan 0.000 0.498 207 P HA 0.175 nan 4.420 nan 0.000 0.263 207 P C -0.437 176.714 177.300 -0.248 0.000 1.175 207 P CA 0.746 63.603 63.100 -0.405 0.000 0.761 207 P CB 0.462 31.526 31.700 -1.061 0.000 0.794 208 A N 4.315 127.031 122.820 -0.173 0.000 2.331 208 A HA 0.517 4.837 4.320 -0.000 0.000 0.283 208 A C -0.484 177.052 177.584 -0.080 0.000 1.142 208 A CA -0.427 51.570 52.037 -0.067 0.000 0.812 208 A CB -0.050 18.918 19.000 -0.052 0.000 1.074 208 A HN 0.509 nan 8.150 nan 0.000 0.497 209 L N 2.415 123.603 121.223 -0.058 0.000 2.325 209 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 209 L C 0.217 176.959 176.870 -0.212 0.000 1.004 209 L CA -0.348 54.391 54.840 -0.168 0.000 0.823 209 L CB 1.761 43.588 42.059 -0.386 0.000 1.236 209 L HN 0.870 nan 8.230 nan 0.000 0.415 210 Q N 1.843 121.559 119.800 -0.139 0.000 2.286 210 Q HA 0.563 4.903 4.340 -0.000 0.000 0.257 210 Q C -0.379 175.550 176.000 -0.118 0.000 0.941 210 Q CA -0.289 55.456 55.803 -0.096 0.000 0.912 210 Q CB 1.689 30.419 28.738 -0.014 0.000 1.192 210 Q HN 0.808 nan 8.270 nan 0.000 0.410 211 G N 2.031 110.796 108.800 -0.059 0.000 2.642 211 G HA2 0.709 4.669 3.960 -0.000 0.000 0.293 211 G HA3 0.709 4.669 3.960 -0.000 0.000 0.293 211 G C -1.559 173.666 174.900 0.542 0.000 1.341 211 G CA -0.493 44.709 45.100 0.169 0.000 0.916 211 G HN 0.599 nan 8.290 nan 0.000 0.474 212 F N -0.836 119.216 119.950 0.169 0.000 2.161 212 F HA 0.126 4.653 4.527 -0.000 0.000 0.526 212 F C 1.136 176.992 175.800 0.093 0.000 1.294 212 F CA 0.714 58.789 58.000 0.125 0.000 1.685 212 F CB -0.909 38.167 39.000 0.126 0.000 2.699 212 F HN 2.034 nan 8.300 nan 0.000 0.723 213 G N 2.057 110.948 108.800 0.152 0.000 2.162 213 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 213 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 213 G C 0.076 175.058 174.900 0.136 0.000 0.976 213 G CA -0.059 45.114 45.100 0.121 0.000 0.655 213 G HN 0.773 nan 8.290 nan 0.000 0.533 214 I N 2.348 123.018 120.570 0.167 0.000 2.406 214 I HA 0.328 4.497 4.170 -0.000 0.000 0.293 214 I C 1.337 177.592 176.117 0.230 0.000 1.101 214 I CA 1.098 62.506 61.300 0.181 0.000 1.334 214 I CB 0.502 38.620 38.000 0.196 0.000 1.421 214 I HN 0.402 nan 8.210 nan 0.000 0.513 215 S N 2.686 118.515 115.700 0.215 0.000 2.817 215 S HA 0.209 4.679 4.470 -0.000 0.000 0.262 215 S C 0.299 175.094 174.600 0.326 0.000 1.051 215 S CA -0.348 58.033 58.200 0.301 0.000 1.185 215 S CB 0.262 63.564 63.200 0.169 0.000 1.152 215 S HN 0.573 nan 8.310 nan 0.000 0.653 216 S N 0.253 116.063 115.700 0.183 0.000 2.569 216 S HA 0.688 5.158 4.470 -0.000 0.000 0.280 216 S C -2.795 171.804 174.600 -0.003 0.000 1.111 216 S CA -1.273 56.992 58.200 0.108 0.000 0.887 216 S CB 1.603 64.853 63.200 0.083 0.000 1.095 216 S HN -0.116 nan 8.310 nan 0.000 0.476 217 P HA -0.186 nan 4.420 nan 0.000 0.216 217 P C 1.476 178.737 177.300 -0.064 0.000 1.150 217 P CA 1.682 64.708 63.100 -0.124 0.000 0.843 217 P CB -0.026 31.599 31.700 -0.126 0.000 0.787 218 E N 0.101 120.285 120.200 -0.026 0.000 2.153 218 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 218 E C 1.825 178.426 176.600 0.002 0.000 0.988 218 E CA 1.037 57.431 56.400 -0.010 0.000 0.811 218 E CB -0.827 28.874 29.700 0.002 0.000 0.746 218 E HN 0.331 nan 8.360 nan 0.000 0.466 219 Q N 0.603 120.413 119.800 0.016 0.000 2.172 219 Q HA -0.066 4.273 4.340 -0.000 0.000 0.200 219 Q C 2.375 178.394 176.000 0.031 0.000 0.964 219 Q CA 1.379 57.203 55.803 0.035 0.000 0.855 219 Q CB 0.206 28.981 28.738 0.063 0.000 0.918 219 Q HN 0.213 nan 8.270 nan 0.000 0.444 220 V N 0.864 120.785 119.914 0.012 0.000 2.307 220 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 220 V C 2.402 178.499 176.094 0.005 0.000 1.045 220 V CA 1.998 64.308 62.300 0.015 0.000 1.024 220 V CB -0.696 31.104 31.823 -0.039 0.000 0.651 220 V HN 0.458 nan 8.190 nan 0.000 0.449 221 S N 1.241 116.933 115.700 -0.014 0.000 2.382 221 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 221 S C 2.107 176.706 174.600 -0.000 0.000 1.027 221 S CA 1.294 59.488 58.200 -0.011 0.000 0.991 221 S CB -0.574 62.614 63.200 -0.019 0.000 0.823 221 S HN 0.559 nan 8.310 nan 0.000 0.469 222 A N 2.245 125.068 122.820 0.005 0.000 1.902 222 A HA 0.297 4.617 4.320 -0.000 0.000 0.217 222 A C 2.551 180.141 177.584 0.011 0.000 1.181 222 A CA 1.742 53.785 52.037 0.009 0.000 0.623 222 A CB -1.487 17.522 19.000 0.015 0.000 0.818 222 A HN 0.838 nan 8.150 nan 0.000 0.443 223 A N -0.529 122.301 122.820 0.016 0.000 1.877 223 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 223 A C 2.215 179.802 177.584 0.005 0.000 1.186 223 A CA 1.859 53.904 52.037 0.014 0.000 0.620 223 A CB -0.973 18.041 19.000 0.023 0.000 0.822 223 A HN 0.418 nan 8.150 nan 0.000 0.443 224 V N -0.138 119.782 119.914 0.009 0.000 2.427 224 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 224 V C 2.611 178.703 176.094 -0.002 0.000 1.051 224 V CA 2.212 64.515 62.300 0.006 0.000 1.048 224 V CB -0.808 31.022 31.823 0.012 0.000 0.666 224 V HN 0.654 nan 8.190 nan 0.000 0.456 225 R N 0.366 120.865 120.500 -0.001 0.000 2.148 225 R HA -0.056 4.284 4.340 -0.000 0.000 0.227 225 R C 2.064 178.360 176.300 -0.007 0.000 1.103 225 R CA 1.303 57.401 56.100 -0.004 0.000 0.983 225 R CB -0.313 29.986 30.300 -0.002 0.000 0.874 225 R HN 0.487 nan 8.270 nan 0.000 0.451 226 A N -0.719 122.097 122.820 -0.006 0.000 2.206 226 A HA 0.184 4.503 4.320 -0.000 0.000 0.211 226 A C 1.407 178.979 177.584 -0.020 0.000 1.158 226 A CA 0.935 52.967 52.037 -0.008 0.000 0.761 226 A CB -0.103 18.895 19.000 -0.003 0.000 0.801 226 A HN 0.569 nan 8.150 nan 0.000 0.473 227 G N -2.519 106.267 108.800 -0.024 0.000 2.192 227 G HA2 0.167 4.127 3.960 -0.000 0.000 0.193 227 G HA3 0.167 4.127 3.960 -0.000 0.000 0.193 227 G C 0.424 175.295 174.900 -0.049 0.000 0.999 227 G CA 0.105 45.181 45.100 -0.038 0.000 0.659 227 G HN 1.462 nan 8.290 nan 0.000 0.503 228 A N 0.356 123.152 122.820 -0.039 0.000 2.386 228 A HA 0.801 5.121 4.320 -0.000 0.000 0.248 228 A C 1.612 179.168 177.584 -0.045 0.000 1.082 228 A CA 1.021 53.028 52.037 -0.049 0.000 0.789 228 A CB 0.735 19.715 19.000 -0.033 0.000 1.025 228 A HN 1.693 nan 8.150 nan 0.000 0.490 229 A N 0.875 123.648 122.820 -0.078 0.000 2.208 229 A HA 0.503 4.823 4.320 -0.000 0.000 0.209 229 A C 1.119 178.753 177.584 0.084 0.000 1.161 229 A CA 1.388 53.397 52.037 -0.046 0.000 0.782 229 A CB -0.587 18.241 19.000 -0.287 0.000 0.816 229 A HN 2.302 nan 8.150 nan 0.000 0.477 230 G N -2.854 105.972 108.800 0.042 0.000 2.317 230 G HA2 0.613 4.573 3.960 -0.000 0.000 0.293 230 G HA3 0.613 4.573 3.960 -0.000 0.000 0.293 230 G C -1.316 173.591 174.900 0.011 0.000 1.287 230 G CA 0.034 45.172 45.100 0.063 0.000 0.850 230 G HN 1.208 nan 8.290 nan 0.000 0.515 231 A N -0.840 121.997 122.820 0.028 0.000 2.515 231 A HA 0.854 5.173 4.320 -0.000 0.000 0.298 231 A C -1.090 176.465 177.584 -0.049 0.000 1.059 231 A CA -0.572 51.474 52.037 0.015 0.000 0.698 231 A CB 1.343 20.410 19.000 0.112 0.000 1.289 231 A HN 0.928 nan 8.150 nan 0.000 0.404 232 I N 1.135 121.651 120.570 -0.089 0.000 2.404 232 I HA 0.542 4.712 4.170 -0.000 0.000 0.293 232 I C 0.185 176.328 176.117 0.044 0.000 0.992 232 I CA -0.389 60.840 61.300 -0.118 0.000 1.149 232 I CB 2.117 40.016 38.000 -0.168 0.000 1.315 232 I HN 0.526 nan 8.210 nan 0.000 0.446 233 S N 3.387 119.113 115.700 0.044 0.000 2.647 233 S HA 0.720 5.189 4.470 -0.000 0.000 0.300 233 S C 0.150 174.886 174.600 0.227 0.000 1.129 233 S CA -0.263 58.069 58.200 0.220 0.000 1.029 233 S CB 1.457 64.938 63.200 0.469 0.000 1.007 233 S HN 0.848 nan 8.310 nan 0.000 0.484 234 G N 2.183 111.109 108.800 0.211 0.000 2.639 234 G HA2 0.103 4.062 3.960 -0.000 0.000 0.201 234 G HA3 0.103 4.062 3.960 -0.000 0.000 0.201 234 G C 1.273 176.293 174.900 0.200 0.000 1.260 234 G CA 0.434 45.699 45.100 0.275 0.000 0.749 234 G HN 0.644 nan 8.290 nan 0.000 0.611 235 S N 1.541 117.288 115.700 0.079 0.000 2.380 235 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 235 S C 2.682 177.295 174.600 0.021 0.000 1.043 235 S CA 1.712 59.934 58.200 0.036 0.000 1.038 235 S CB -0.430 62.756 63.200 -0.023 0.000 0.872 235 S HN 0.627 nan 8.310 nan 0.000 0.456 236 A N 1.446 124.285 122.820 0.032 0.000 1.933 236 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 236 A C 2.024 179.485 177.584 -0.203 0.000 1.175 236 A CA 1.177 53.155 52.037 -0.098 0.000 0.628 236 A CB -0.522 18.473 19.000 -0.009 0.000 0.814 236 A HN 0.427 nan 8.150 nan 0.000 0.444 237 I N -0.154 120.426 120.570 0.018 0.000 2.233 237 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 237 I C 2.470 178.596 176.117 0.015 0.000 1.093 237 I CA 1.160 62.495 61.300 0.058 0.000 1.380 237 I CB -1.253 36.868 38.000 0.202 0.000 1.067 237 I HN 0.143 nan 8.210 nan 0.000 0.413 238 V N 1.648 121.596 119.914 0.056 0.000 2.490 238 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 238 V C 3.064 179.158 176.094 -0.000 0.000 1.061 238 V CA 2.272 64.599 62.300 0.045 0.000 1.064 238 V CB -1.473 30.410 31.823 0.100 0.000 0.670 238 V HN 0.548 nan 8.190 nan 0.000 0.461 239 K N 0.303 120.684 120.400 -0.032 0.000 2.097 239 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 239 K C 1.899 178.461 176.600 -0.065 0.000 1.049 239 K CA 1.925 58.181 56.287 -0.052 0.000 0.933 239 K CB -0.821 31.631 32.500 -0.079 0.000 0.717 239 K HN 0.564 nan 8.250 nan 0.000 0.442 240 I N 0.165 120.679 120.570 -0.093 0.000 2.315 240 I HA -0.191 3.978 4.170 -0.000 0.000 0.248 240 I C 2.434 178.529 176.117 -0.037 0.000 1.117 240 I CA 1.118 62.370 61.300 -0.080 0.000 1.404 240 I CB -0.230 37.710 38.000 -0.099 0.000 1.071 240 I HN 0.253 nan 8.210 nan 0.000 0.419 241 I N 1.137 121.693 120.570 -0.023 0.000 2.163 241 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 241 I C 2.648 178.759 176.117 -0.011 0.000 1.081 241 I CA 1.828 63.121 61.300 -0.011 0.000 1.353 241 I CB -0.461 37.535 38.000 -0.007 0.000 1.054 241 I HN 0.323 nan 8.210 nan 0.000 0.407 242 E N 2.359 122.553 120.200 -0.010 0.000 2.268 242 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 242 E C 1.926 178.520 176.600 -0.010 0.000 0.995 242 E CA 1.126 57.522 56.400 -0.007 0.000 0.836 242 E CB -0.312 29.387 29.700 -0.003 0.000 0.763 242 E HN 0.584 nan 8.360 nan 0.000 0.491 243 K N 0.016 120.405 120.400 -0.017 0.000 2.400 243 K HA 0.073 4.392 4.320 -0.000 0.000 0.194 243 K C 0.745 177.337 176.600 -0.013 0.000 1.033 243 K CA 0.448 56.724 56.287 -0.017 0.000 1.021 243 K CB 0.221 32.705 32.500 -0.026 0.000 0.808 243 K HN -0.027 nan 8.250 nan 0.000 0.505 244 N N 1.059 119.752 118.700 -0.011 0.000 2.291 244 N HA 0.150 4.890 4.740 -0.000 0.000 0.244 244 N C 0.921 176.428 175.510 -0.004 0.000 1.216 244 N CA -0.057 52.989 53.050 -0.007 0.000 0.879 244 N CB 0.613 39.096 38.487 -0.006 0.000 1.167 244 N HN 0.135 nan 8.380 nan 0.000 0.515 245 L N 0.495 121.715 121.223 -0.004 0.000 2.043 245 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 245 L C 2.247 179.117 176.870 -0.001 0.000 1.075 245 L CA 1.494 56.333 54.840 -0.002 0.000 0.752 245 L CB -0.309 41.749 42.059 -0.001 0.000 0.891 245 L HN 0.160 nan 8.230 nan 0.000 0.432 246 A N -1.133 121.686 122.820 -0.001 0.000 2.206 246 A HA 0.190 4.510 4.320 -0.000 0.000 0.211 246 A C 1.387 178.972 177.584 0.000 0.000 1.158 246 A CA 1.133 53.170 52.037 -0.000 0.000 0.761 246 A CB -0.401 18.599 19.000 -0.000 0.000 0.801 246 A HN 0.431 nan 8.150 nan 0.000 0.473 247 S N 0.098 115.797 115.700 -0.000 0.000 2.158 247 S HA 0.573 5.043 4.470 -0.000 0.000 0.160 247 S C -1.383 173.218 174.600 0.002 0.000 1.693 247 S CA -1.339 56.861 58.200 0.001 0.000 1.251 247 S CB 0.431 63.631 63.200 0.001 0.000 1.153 247 S HN -0.040 nan 8.310 nan 0.000 0.439 248 P HA -0.201 nan 4.420 nan 0.000 0.216 248 P C 2.195 179.498 177.300 0.004 0.000 1.157 248 P CA 2.534 65.636 63.100 0.002 0.000 0.880 248 P CB 0.279 31.980 31.700 0.002 0.000 0.791 249 K N 0.216 120.619 120.400 0.005 0.000 2.025 249 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 249 K C 2.162 178.767 176.600 0.008 0.000 1.049 249 K CA 2.054 58.345 56.287 0.007 0.000 0.933 249 K CB -1.882 30.622 32.500 0.006 0.000 0.714 249 K HN 0.289 nan 8.250 nan 0.000 0.438 250 Q N -0.838 118.966 119.800 0.007 0.000 2.170 250 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 250 Q C 2.269 178.275 176.000 0.009 0.000 0.976 250 Q CA 1.689 57.497 55.803 0.008 0.000 0.858 250 Q CB -0.165 28.576 28.738 0.005 0.000 0.907 250 Q HN 0.675 nan 8.270 nan 0.000 0.433 251 M N 0.034 119.638 119.600 0.007 0.000 2.065 251 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 251 M C 1.788 178.098 176.300 0.016 0.000 1.069 251 M CA 1.552 56.856 55.300 0.007 0.000 1.110 251 M CB -0.058 32.544 32.600 0.003 0.000 1.328 251 M HN 0.350 nan 8.290 nan 0.000 0.405 252 L N -0.106 121.127 121.223 0.017 0.000 2.056 252 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 252 L C 2.791 179.679 176.870 0.031 0.000 1.078 252 L CA 1.115 55.968 54.840 0.023 0.000 0.749 252 L CB -1.180 40.890 42.059 0.018 0.000 0.901 252 L HN 0.400 nan 8.230 nan 0.000 0.433 253 A N 0.239 123.074 122.820 0.025 0.000 1.883 253 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 253 A C 2.184 179.791 177.584 0.039 0.000 1.186 253 A CA 1.763 53.817 52.037 0.028 0.000 0.624 253 A CB -0.437 18.575 19.000 0.020 0.000 0.822 253 A HN 0.480 nan 8.150 nan 0.000 0.444 254 E N -0.351 119.872 120.200 0.039 0.000 2.152 254 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 254 E C 1.947 178.602 176.600 0.092 0.000 0.983 254 E CA 0.770 57.201 56.400 0.052 0.000 0.818 254 E CB -0.238 29.477 29.700 0.025 0.000 0.758 254 E HN 0.625 nan 8.360 nan 0.000 0.467 255 L N 0.679 121.953 121.223 0.085 0.000 2.056 255 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 255 L C 2.791 179.750 176.870 0.149 0.000 1.078 255 L CA 1.019 55.938 54.840 0.132 0.000 0.749 255 L CB -0.316 41.797 42.059 0.090 0.000 0.901 255 L HN 0.062 nan 8.230 nan 0.000 0.433 256 R N -0.235 120.320 120.500 0.091 0.000 2.081 256 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 256 R C 2.346 178.683 176.300 0.062 0.000 1.131 256 R CA 1.834 57.974 56.100 0.067 0.000 0.960 256 R CB -0.090 30.235 30.300 0.042 0.000 0.856 256 R HN 0.211 nan 8.270 nan 0.000 0.436 257 S N 0.285 116.030 115.700 0.075 0.000 2.368 257 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 257 S C 1.401 176.050 174.600 0.083 0.000 1.029 257 S CA 1.225 59.463 58.200 0.063 0.000 0.988 257 S CB -0.379 62.862 63.200 0.068 0.000 0.838 257 S HN 0.378 nan 8.310 nan 0.000 0.462 258 F N 2.470 122.413 119.950 -0.012 0.000 2.113 258 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 258 F C 2.141 177.904 175.800 -0.063 0.000 1.103 258 F CA 0.895 58.880 58.000 -0.024 0.000 1.248 258 F CB -0.624 38.385 39.000 0.015 0.000 0.999 258 F HN -0.048 nan 8.300 nan 0.000 0.475 259 V N 0.402 120.288 119.914 -0.046 0.000 2.343 259 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 259 V C 2.646 178.593 176.094 -0.245 0.000 1.051 259 V CA 1.993 64.220 62.300 -0.121 0.000 1.036 259 V CB -1.235 30.681 31.823 0.155 0.000 0.654 259 V HN 0.564 nan 8.190 nan 0.000 0.451 260 S N 1.112 116.730 115.700 -0.136 0.000 2.382 260 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 260 S C 2.082 176.558 174.600 -0.208 0.000 1.027 260 S CA 1.301 59.423 58.200 -0.129 0.000 0.991 260 S CB -0.515 62.647 63.200 -0.064 0.000 0.823 260 S HN 0.568 nan 8.310 nan 0.000 0.469 261 A N 2.216 124.882 122.820 -0.257 0.000 1.898 261 A HA 0.121 4.440 4.320 -0.000 0.000 0.216 261 A C 2.358 179.689 177.584 -0.422 0.000 1.181 261 A CA 1.570 53.444 52.037 -0.273 0.000 0.620 261 A CB -0.602 18.266 19.000 -0.220 0.000 0.819 261 A HN 0.472 nan 8.150 nan 0.000 0.442 262 M N -0.518 118.640 119.600 -0.736 0.000 2.132 262 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 262 M C 2.066 177.868 176.300 -0.831 0.000 1.065 262 M CA 1.867 56.550 55.300 -1.028 0.000 1.122 262 M CB -1.016 30.384 32.600 -2.000 0.000 1.365 262 M HN 0.424 nan 8.290 nan 0.000 0.411 263 K N 1.000 121.005 120.400 -0.659 0.000 2.097 263 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 263 K C 1.864 178.362 176.600 -0.170 0.000 1.050 263 K CA 1.650 57.777 56.287 -0.267 0.000 0.938 263 K CB -0.552 31.892 32.500 -0.093 0.000 0.718 263 K HN 0.186 nan 8.250 nan 0.000 0.442 264 A N 0.708 123.416 122.820 -0.185 0.000 1.908 264 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 264 A C 2.347 179.866 177.584 -0.109 0.000 1.181 264 A CA 2.003 53.968 52.037 -0.121 0.000 0.627 264 A CB -1.070 17.861 19.000 -0.115 0.000 0.818 264 A HN 0.426 nan 8.150 nan 0.000 0.445 265 A N 0.104 122.834 122.820 -0.151 0.000 2.125 265 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 265 A C 2.291 179.831 177.584 -0.074 0.000 1.156 265 A CA 1.977 53.945 52.037 -0.114 0.000 0.671 265 A CB -0.687 18.225 19.000 -0.147 0.000 0.794 265 A HN 1.003 nan 8.150 nan 0.000 0.459 266 S N -0.933 114.727 115.700 -0.067 0.000 2.524 266 S HA 0.165 4.635 4.470 -0.000 0.000 0.216 266 S C 0.936 175.532 174.600 -0.006 0.000 0.987 266 S CA -0.487 57.703 58.200 -0.016 0.000 0.909 266 S CB -0.023 63.191 63.200 0.022 0.000 0.781 266 S HN 0.538 nan 8.310 nan 0.000 0.521 267 R N 1.141 121.629 120.500 -0.020 0.000 2.560 267 R HA 0.678 5.018 4.340 -0.000 0.000 0.270 267 R C 0.407 176.701 176.300 -0.010 0.000 1.074 267 R CA 0.123 56.216 56.100 -0.012 0.000 1.140 267 R CB 0.600 30.889 30.300 -0.019 0.000 1.073 267 R HN 0.374 nan 8.270 nan 0.000 0.527 268 A N 0.000 122.817 122.820 -0.004 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 268 A CB 0.000 19.001 19.000 0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486