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 1dwk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.009 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 Q N 4.340 124.145 119.800 0.009 0.000 2.375 3 Q HA 0.702 5.042 4.340 -0.001 0.000 0.271 3 Q C -1.225 174.779 176.000 0.007 0.000 1.074 3 Q CA -0.747 55.060 55.803 0.007 0.000 0.808 3 Q CB 2.380 31.123 28.738 0.007 0.000 1.327 3 Q HN 0.700 nan 8.270 nan 0.000 0.441 4 S N 0.793 116.496 115.700 0.004 0.000 2.595 4 S HA 0.627 5.097 4.470 -0.001 0.000 0.281 4 S C -0.579 174.022 174.600 0.001 0.000 1.117 4 S CA -0.891 57.311 58.200 0.003 0.000 0.873 4 S CB 2.365 65.566 63.200 0.003 0.000 1.108 4 S HN 0.358 nan 8.310 nan 0.000 0.477 5 Q N 0.761 120.560 119.800 -0.001 0.000 2.205 5 Q HA 0.524 4.863 4.340 -0.001 0.000 0.249 5 Q C 0.582 176.579 176.000 -0.004 0.000 0.948 5 Q CA -0.505 55.296 55.803 -0.003 0.000 0.895 5 Q CB 1.725 30.460 28.738 -0.005 0.000 1.249 5 Q HN 0.929 nan 8.270 nan 0.000 0.458 6 I N -2.372 118.195 120.570 -0.005 0.000 4.526 6 I HA 0.339 4.509 4.170 -0.001 0.000 0.330 6 I C 0.068 176.182 176.117 -0.006 0.000 1.323 6 I CA -0.273 61.024 61.300 -0.005 0.000 1.218 6 I CB 0.700 38.697 38.000 -0.004 0.000 1.233 6 I HN 0.270 nan 8.210 nan 0.000 0.430 7 N N 2.168 120.864 118.700 -0.006 0.000 2.448 7 N HA 0.282 5.021 4.740 -0.001 0.000 0.279 7 N C 0.884 176.389 175.510 -0.008 0.000 1.025 7 N CA -0.830 52.216 53.050 -0.007 0.000 0.898 7 N CB 1.457 39.941 38.487 -0.005 0.000 1.303 7 N HN 0.277 nan 8.380 nan 0.000 0.495 8 R N 2.731 123.225 120.500 -0.010 0.000 2.193 8 R HA -0.015 4.325 4.340 -0.001 0.000 0.229 8 R C 0.241 176.534 176.300 -0.011 0.000 1.110 8 R CA 0.833 56.926 56.100 -0.012 0.000 0.988 8 R CB -0.287 30.004 30.300 -0.015 0.000 0.871 8 R HN 0.373 nan 8.270 nan 0.000 0.458 9 N N 1.258 119.954 118.700 -0.008 0.000 2.289 9 N HA -0.084 4.656 4.740 -0.001 0.000 0.184 9 N C 1.647 177.154 175.510 -0.005 0.000 1.016 9 N CA 0.987 54.033 53.050 -0.006 0.000 0.872 9 N CB -0.076 38.408 38.487 -0.005 0.000 0.973 9 N HN 0.238 nan 8.380 nan 0.000 0.433 10 I N 1.101 121.668 120.570 -0.005 0.000 2.142 10 I HA -0.195 3.974 4.170 -0.001 0.000 0.240 10 I C 2.113 178.227 176.117 -0.005 0.000 1.078 10 I CA 1.168 62.466 61.300 -0.004 0.000 1.343 10 I CB -0.725 37.273 38.000 -0.004 0.000 1.046 10 I HN 0.110 nan 8.210 nan 0.000 0.405 11 R N 0.442 120.937 120.500 -0.008 0.000 2.148 11 R HA 0.033 4.372 4.340 -0.001 0.000 0.223 11 R C 2.253 178.547 176.300 -0.009 0.000 1.088 11 R CA 0.646 56.740 56.100 -0.010 0.000 0.985 11 R CB -0.417 29.873 30.300 -0.016 0.000 0.880 11 R HN 0.408 nan 8.270 nan 0.000 0.451 12 L N 0.452 121.670 121.223 -0.009 0.000 2.179 12 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 12 L C 1.602 178.472 176.870 -0.001 0.000 1.096 12 L CA 0.920 55.756 54.840 -0.007 0.000 0.779 12 L CB -0.343 41.711 42.059 -0.008 0.000 0.922 12 L HN 0.014 nan 8.230 nan 0.000 0.443 13 D N 0.249 120.649 120.400 -0.001 0.000 2.117 13 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 13 D C 2.059 178.361 176.300 0.004 0.000 0.987 13 D CA 1.006 55.007 54.000 0.001 0.000 0.829 13 D CB -0.099 40.702 40.800 0.000 0.000 0.961 13 D HN 0.118 nan 8.370 nan 0.000 0.460 14 L N 1.061 122.285 121.223 0.002 0.000 2.042 14 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 14 L C 2.110 178.986 176.870 0.010 0.000 1.076 14 L CA 1.850 56.693 54.840 0.005 0.000 0.749 14 L CB -0.850 41.211 42.059 0.003 0.000 0.893 14 L HN -0.019 nan 8.230 nan 0.000 0.432 15 A N -0.761 122.064 122.820 0.010 0.000 1.908 15 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 15 A C 2.000 179.601 177.584 0.028 0.000 1.181 15 A CA 1.990 54.040 52.037 0.021 0.000 0.627 15 A CB -0.868 18.140 19.000 0.013 0.000 0.818 15 A HN 0.566 nan 8.150 nan 0.000 0.445 16 D N 0.012 120.424 120.400 0.019 0.000 2.117 16 D HA -0.042 4.597 4.640 -0.001 0.000 0.197 16 D C 2.244 178.553 176.300 0.015 0.000 0.987 16 D CA 1.494 55.505 54.000 0.019 0.000 0.829 16 D CB -0.471 40.337 40.800 0.013 0.000 0.961 16 D HN 0.435 nan 8.370 nan 0.000 0.460 17 A N 0.798 123.625 122.820 0.011 0.000 1.902 17 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 17 A C 2.383 179.972 177.584 0.007 0.000 1.181 17 A CA 0.824 52.865 52.037 0.007 0.000 0.623 17 A CB -0.687 18.316 19.000 0.005 0.000 0.818 17 A HN 0.180 nan 8.150 nan 0.000 0.443 18 I N -0.308 120.271 120.570 0.015 0.000 2.179 18 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 18 I C 2.355 178.478 176.117 0.010 0.000 1.088 18 I CA 1.225 62.535 61.300 0.017 0.000 1.357 18 I CB -0.328 37.695 38.000 0.037 0.000 1.051 18 I HN 0.301 nan 8.210 nan 0.000 0.409 19 L N -0.218 121.021 121.223 0.026 0.000 2.083 19 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 19 L C 2.546 179.410 176.870 -0.011 0.000 1.083 19 L CA 0.853 55.704 54.840 0.017 0.000 0.752 19 L CB -0.514 41.577 42.059 0.053 0.000 0.899 19 L HN 0.299 nan 8.230 nan 0.000 0.433 20 L N -0.726 120.495 121.223 -0.004 0.000 2.027 20 L HA -0.177 4.162 4.340 -0.001 0.000 0.206 20 L C 2.747 179.605 176.870 -0.020 0.000 1.074 20 L CA 1.938 56.772 54.840 -0.010 0.000 0.745 20 L CB -0.596 41.461 42.059 -0.004 0.000 0.898 20 L HN 0.161 nan 8.230 nan 0.000 0.433 21 S N -0.596 115.092 115.700 -0.019 0.000 2.356 21 S HA -0.300 4.169 4.470 -0.001 0.000 0.223 21 S C 2.232 176.806 174.600 -0.044 0.000 1.032 21 S CA 1.820 60.005 58.200 -0.025 0.000 1.005 21 S CB -0.425 62.764 63.200 -0.018 0.000 0.867 21 S HN 0.537 nan 8.310 nan 0.000 0.449 22 K N 0.561 120.923 120.400 -0.064 0.000 2.059 22 K HA -0.149 4.171 4.320 -0.001 0.000 0.212 22 K C 2.121 178.657 176.600 -0.106 0.000 1.050 22 K CA 1.535 57.755 56.287 -0.112 0.000 0.927 22 K CB -0.597 31.792 32.500 -0.185 0.000 0.714 22 K HN 0.429 nan 8.250 nan 0.000 0.447 23 A N 1.104 123.876 122.820 -0.079 0.000 1.898 23 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 23 A C 1.898 179.455 177.584 -0.045 0.000 1.181 23 A CA 1.535 53.535 52.037 -0.061 0.000 0.620 23 A CB -0.308 18.668 19.000 -0.039 0.000 0.819 23 A HN 0.324 nan 8.150 nan 0.000 0.442 24 K N -0.175 120.203 120.400 -0.037 0.000 2.147 24 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 24 K C 1.581 178.163 176.600 -0.030 0.000 1.049 24 K CA 1.493 57.763 56.287 -0.027 0.000 0.936 24 K CB -0.109 32.378 32.500 -0.022 0.000 0.722 24 K HN 0.394 nan 8.250 nan 0.000 0.446 25 K N 0.509 120.886 120.400 -0.039 0.000 2.444 25 K HA -0.049 4.270 4.320 -0.001 0.000 0.193 25 K C -0.202 176.370 176.600 -0.046 0.000 1.024 25 K CA 0.267 56.531 56.287 -0.039 0.000 1.077 25 K CB 0.236 32.711 32.500 -0.041 0.000 0.833 25 K HN 0.023 nan 8.250 nan 0.000 0.517 26 D N 0.791 121.158 120.400 -0.055 0.000 2.723 26 D HA -0.161 4.479 4.640 -0.001 0.000 0.236 26 D C -1.285 174.972 176.300 -0.071 0.000 1.138 26 D CA 0.390 54.356 54.000 -0.057 0.000 0.676 26 D CB -0.834 39.944 40.800 -0.038 0.000 1.069 26 D HN -0.057 nan 8.370 nan 0.000 0.430 27 L N 0.503 121.663 121.223 -0.104 0.000 2.360 27 L HA 0.561 4.900 4.340 -0.001 0.000 0.271 27 L C 0.931 177.684 176.870 -0.194 0.000 1.057 27 L CA -0.404 54.362 54.840 -0.125 0.000 0.803 27 L CB 1.602 43.585 42.059 -0.126 0.000 1.207 27 L HN 0.248 nan 8.230 nan 0.000 0.445 28 S N 0.400 116.005 115.700 -0.159 0.000 2.651 28 S HA 0.431 4.900 4.470 -0.001 0.000 0.291 28 S C 0.990 175.477 174.600 -0.189 0.000 1.141 28 S CA -0.512 57.586 58.200 -0.170 0.000 1.027 28 S CB 0.558 63.736 63.200 -0.036 0.000 1.043 28 S HN 0.347 nan 8.310 nan 0.000 0.530 29 F N 1.157 121.110 119.950 0.005 0.000 2.171 29 F HA 0.007 4.533 4.527 -0.002 0.000 0.300 29 F C 2.791 178.597 175.800 0.009 0.000 1.090 29 F CA 1.430 59.433 58.000 0.004 0.000 1.293 29 F CB -1.108 37.893 39.000 0.002 0.000 1.013 29 F HN 0.798 nan 8.300 nan 0.000 0.486 30 A N 0.537 123.462 122.820 0.175 0.000 1.883 30 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 30 A C 2.225 179.850 177.584 0.067 0.000 1.186 30 A CA 1.979 54.079 52.037 0.104 0.000 0.624 30 A CB -0.960 18.085 19.000 0.074 0.000 0.822 30 A HN 0.564 nan 8.150 nan 0.000 0.444 31 E N -0.202 120.021 120.200 0.038 0.000 2.106 31 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 31 E C 1.867 178.480 176.600 0.023 0.000 0.984 31 E CA 1.231 57.642 56.400 0.018 0.000 0.806 31 E CB -0.478 29.220 29.700 -0.004 0.000 0.750 31 E HN 0.608 nan 8.360 nan 0.000 0.458 32 I N 1.822 122.408 120.570 0.027 0.000 2.286 32 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 32 I C 2.606 178.763 176.117 0.067 0.000 1.115 32 I CA 1.328 62.653 61.300 0.040 0.000 1.392 32 I CB -0.217 37.814 38.000 0.051 0.000 1.065 32 I HN 0.233 nan 8.210 nan 0.000 0.418 33 A N -0.520 122.354 122.820 0.089 0.000 2.119 33 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 33 A C 0.904 178.525 177.584 0.061 0.000 1.152 33 A CA 0.181 52.269 52.037 0.086 0.000 0.708 33 A CB -0.610 18.450 19.000 0.099 0.000 0.805 33 A HN 0.400 nan 8.150 nan 0.000 0.460 34 D N -1.391 119.038 120.400 0.049 0.000 2.488 34 D HA 0.343 4.982 4.640 -0.001 0.000 0.238 34 D C 1.357 177.675 176.300 0.030 0.000 1.138 34 D CA 1.745 55.765 54.000 0.034 0.000 0.873 34 D CB 0.190 41.006 40.800 0.026 0.000 1.183 34 D HN 0.485 nan 8.370 nan 0.000 0.458 35 G N 2.171 110.986 108.800 0.024 0.000 2.199 35 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.254 35 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.254 35 G C 1.132 176.046 174.900 0.023 0.000 0.982 35 G CA 0.958 46.070 45.100 0.020 0.000 0.632 35 G HN 0.764 nan 8.290 nan 0.000 0.529 36 T N -2.223 112.351 114.554 0.032 0.000 3.054 36 T HA 0.410 4.760 4.350 -0.001 0.000 0.259 36 T C 2.583 177.299 174.700 0.026 0.000 1.092 36 T CA 1.784 63.907 62.100 0.037 0.000 1.121 36 T CB 0.152 69.056 68.868 0.061 0.000 0.912 36 T HN 2.220 nan 8.240 nan 0.000 0.489 37 G N 1.195 110.007 108.800 0.020 0.000 2.179 37 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 37 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 37 G C -0.099 174.800 174.900 -0.002 0.000 0.977 37 G CA 0.320 45.422 45.100 0.005 0.000 0.641 37 G HN 0.643 nan 8.290 nan 0.000 0.533 38 L N 0.294 121.530 121.223 0.023 0.000 2.334 38 L HA 0.813 5.153 4.340 -0.001 0.000 0.273 38 L C 0.962 177.872 176.870 0.066 0.000 1.013 38 L CA -0.782 54.077 54.840 0.030 0.000 0.816 38 L CB 1.818 43.931 42.059 0.089 0.000 1.278 38 L HN 0.250 nan 8.230 nan 0.000 0.431 39 A N 0.982 123.840 122.820 0.064 0.000 2.425 39 A HA 0.125 4.445 4.320 -0.001 0.000 0.242 39 A C 1.199 178.846 177.584 0.104 0.000 1.077 39 A CA -0.024 52.054 52.037 0.068 0.000 0.781 39 A CB 0.200 19.231 19.000 0.050 0.000 1.020 39 A HN 0.975 nan 8.150 nan 0.000 0.494 40 E N 1.710 121.951 120.200 0.068 0.000 2.118 40 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 40 E C 1.694 178.308 176.600 0.023 0.000 0.992 40 E CA 1.533 57.970 56.400 0.061 0.000 0.804 40 E CB -0.343 29.390 29.700 0.055 0.000 0.741 40 E HN 0.653 nan 8.360 nan 0.000 0.458 41 A N 0.721 123.554 122.820 0.022 0.000 1.930 41 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 41 A C 1.984 179.566 177.584 -0.003 0.000 1.175 41 A CA 1.189 53.214 52.037 -0.019 0.000 0.627 41 A CB -0.788 18.206 19.000 -0.010 0.000 0.815 41 A HN 0.439 nan 8.150 nan 0.000 0.443 42 F N 0.429 120.354 119.950 -0.041 0.000 2.128 42 F HA -0.093 4.433 4.527 -0.001 0.000 0.295 42 F C 2.225 178.011 175.800 -0.022 0.000 1.100 42 F CA 1.851 59.835 58.000 -0.027 0.000 1.260 42 F CB -0.132 38.858 39.000 -0.018 0.000 1.009 42 F HN 0.017 nan 8.300 nan 0.000 0.476 43 V N -0.420 119.545 119.914 0.086 0.000 2.427 43 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 43 V C 2.244 178.295 176.094 -0.072 0.000 1.051 43 V CA 2.261 64.573 62.300 0.020 0.000 1.048 43 V CB -1.063 30.828 31.823 0.113 0.000 0.666 43 V HN 0.403 nan 8.190 nan 0.000 0.456 44 T N 0.517 115.009 114.554 -0.102 0.000 2.777 44 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 44 T C 2.115 176.666 174.700 -0.248 0.000 1.040 44 T CA 1.522 63.488 62.100 -0.223 0.000 1.141 44 T CB -0.397 68.191 68.868 -0.468 0.000 0.868 44 T HN 0.560 nan 8.240 nan 0.000 0.444 45 A N 1.536 124.196 122.820 -0.267 0.000 1.908 45 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 45 A C 2.632 180.055 177.584 -0.270 0.000 1.181 45 A CA 1.936 53.812 52.037 -0.268 0.000 0.627 45 A CB -1.105 17.721 19.000 -0.290 0.000 0.818 45 A HN 0.513 nan 8.150 nan 0.000 0.445 46 A N -0.150 122.462 122.820 -0.346 0.000 1.877 46 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 46 A C 2.150 179.661 177.584 -0.121 0.000 1.186 46 A CA 1.471 53.356 52.037 -0.254 0.000 0.620 46 A CB -0.662 18.185 19.000 -0.255 0.000 0.822 46 A HN 0.484 nan 8.150 nan 0.000 0.443 47 L N -0.587 120.592 121.223 -0.073 0.000 2.081 47 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 47 L C 1.900 178.765 176.870 -0.009 0.000 1.080 47 L CA 1.020 55.861 54.840 0.000 0.000 0.754 47 L CB -0.559 41.557 42.059 0.094 0.000 0.893 47 L HN 0.362 nan 8.230 nan 0.000 0.433 48 L N -0.240 120.952 121.223 -0.052 0.000 2.645 48 L HA 0.141 4.480 4.340 -0.001 0.000 0.235 48 L C 1.318 178.151 176.870 -0.061 0.000 1.150 48 L CA 0.492 55.300 54.840 -0.053 0.000 0.911 48 L CB -0.540 41.464 42.059 -0.092 0.000 1.077 48 L HN 0.515 nan 8.230 nan 0.000 0.438 49 G N -0.253 108.507 108.800 -0.067 0.000 2.141 49 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.231 49 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.231 49 G C 0.697 175.553 174.900 -0.075 0.000 0.984 49 G CA -0.071 44.994 45.100 -0.058 0.000 0.660 49 G HN 0.361 nan 8.290 nan 0.000 0.525 50 Q N -0.768 118.965 119.800 -0.111 0.000 2.189 50 Q HA 0.265 4.604 4.340 -0.001 0.000 0.223 50 Q C 0.782 176.695 176.000 -0.144 0.000 0.828 50 Q CA 0.638 56.374 55.803 -0.112 0.000 0.967 50 Q CB 0.895 29.564 28.738 -0.113 0.000 1.139 50 Q HN 0.664 nan 8.270 nan 0.000 0.497 51 Q N -0.540 119.137 119.800 -0.205 0.000 2.565 51 Q HA 0.726 5.066 4.340 -0.001 0.000 0.294 51 Q C -1.313 174.594 176.000 -0.155 0.000 1.005 51 Q CA -0.677 54.974 55.803 -0.254 0.000 0.771 51 Q CB 2.082 30.377 28.738 -0.738 0.000 1.486 51 Q HN 0.050 nan 8.270 nan 0.000 0.422 52 A N 1.251 124.052 122.820 -0.031 0.000 2.317 52 A HA 0.727 5.046 4.320 -0.001 0.000 0.327 52 A C -0.615 177.041 177.584 0.120 0.000 1.178 52 A CA -0.520 51.538 52.037 0.035 0.000 0.817 52 A CB 0.521 19.561 19.000 0.066 0.000 1.189 52 A HN 0.554 nan 8.150 nan 0.000 0.489 53 L N 2.963 124.238 121.223 0.087 0.000 2.334 53 L HA 0.365 4.705 4.340 -0.001 0.000 0.277 53 L C -2.053 174.883 176.870 0.110 0.000 1.075 53 L CA -1.928 52.997 54.840 0.143 0.000 0.804 53 L CB 1.377 43.491 42.059 0.091 0.000 1.174 53 L HN 0.468 nan 8.230 nan 0.000 0.438 54 P HA 0.031 nan 4.420 nan 0.000 0.270 54 P C 0.113 177.443 177.300 0.049 0.000 1.223 54 P CA -0.146 62.992 63.100 0.063 0.000 0.785 54 P CB 0.770 32.497 31.700 0.046 0.000 0.923 55 A N 1.899 124.739 122.820 0.034 0.000 1.908 55 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 55 A C 1.717 179.317 177.584 0.026 0.000 1.181 55 A CA 2.004 54.058 52.037 0.027 0.000 0.627 55 A CB -1.245 17.767 19.000 0.019 0.000 0.818 55 A HN 0.497 nan 8.150 nan 0.000 0.445 56 D N -0.210 120.204 120.400 0.024 0.000 2.144 56 D HA 0.014 4.653 4.640 -0.001 0.000 0.200 56 D C 2.217 178.534 176.300 0.028 0.000 0.978 56 D CA 1.370 55.383 54.000 0.022 0.000 0.833 56 D CB -0.377 40.433 40.800 0.017 0.000 0.961 56 D HN 0.432 nan 8.370 nan 0.000 0.470 57 A N 1.047 123.890 122.820 0.039 0.000 1.930 57 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 57 A C 2.308 179.920 177.584 0.048 0.000 1.175 57 A CA 1.916 53.983 52.037 0.051 0.000 0.627 57 A CB -0.600 18.446 19.000 0.076 0.000 0.815 57 A HN 0.217 nan 8.150 nan 0.000 0.443 58 A N -0.058 122.789 122.820 0.044 0.000 1.883 58 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 58 A C 2.262 179.862 177.584 0.027 0.000 1.186 58 A CA 1.614 53.672 52.037 0.036 0.000 0.624 58 A CB -0.493 18.526 19.000 0.031 0.000 0.822 58 A HN 0.537 nan 8.150 nan 0.000 0.444 59 R N -1.355 119.160 120.500 0.024 0.000 2.081 59 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 59 R C 2.128 178.439 176.300 0.018 0.000 1.131 59 R CA 1.377 57.487 56.100 0.018 0.000 0.960 59 R CB -0.542 29.767 30.300 0.015 0.000 0.856 59 R HN 0.481 nan 8.270 nan 0.000 0.436 60 L N 0.846 122.082 121.223 0.022 0.000 1.994 60 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 60 L C 2.371 179.254 176.870 0.021 0.000 1.071 60 L CA 1.650 56.502 54.840 0.021 0.000 0.745 60 L CB -0.464 41.610 42.059 0.025 0.000 0.892 60 L HN 0.094 nan 8.230 nan 0.000 0.431 61 V N -2.683 117.248 119.914 0.028 0.000 2.515 61 V HA 0.003 4.123 4.120 -0.001 0.000 0.250 61 V C 2.305 178.410 176.094 0.019 0.000 1.058 61 V CA 1.537 63.854 62.300 0.028 0.000 1.064 61 V CB -1.841 30.007 31.823 0.041 0.000 0.675 61 V HN 0.417 nan 8.190 nan 0.000 0.461 62 G N 0.197 109.008 108.800 0.018 0.000 2.421 62 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 62 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 62 G C 1.742 176.646 174.900 0.008 0.000 1.171 62 G CA 1.310 46.417 45.100 0.012 0.000 0.775 62 G HN 0.906 nan 8.290 nan 0.000 0.543 63 A N 0.731 123.556 122.820 0.008 0.000 1.930 63 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 63 A C 2.293 179.878 177.584 0.002 0.000 1.175 63 A CA 1.876 53.916 52.037 0.005 0.000 0.627 63 A CB -0.329 18.674 19.000 0.006 0.000 0.815 63 A HN 0.376 nan 8.150 nan 0.000 0.443 64 K N -0.599 119.802 120.400 0.002 0.000 2.103 64 K HA -0.037 4.282 4.320 -0.001 0.000 0.207 64 K C 1.230 177.824 176.600 -0.009 0.000 1.048 64 K CA 1.312 57.597 56.287 -0.003 0.000 0.930 64 K CB -0.266 32.233 32.500 -0.002 0.000 0.716 64 K HN 0.448 nan 8.250 nan 0.000 0.444 65 L N 0.615 121.834 121.223 -0.006 0.000 2.628 65 L HA 0.046 4.385 4.340 -0.001 0.000 0.229 65 L C -0.591 176.274 176.870 -0.008 0.000 1.137 65 L CA -0.156 54.677 54.840 -0.011 0.000 0.909 65 L CB 0.113 42.168 42.059 -0.006 0.000 1.137 65 L HN 0.154 nan 8.230 nan 0.000 0.470 66 D N 1.183 121.580 120.400 -0.004 0.000 2.689 66 D HA -0.175 4.464 4.640 -0.001 0.000 0.237 66 D C -0.117 176.183 176.300 -0.001 0.000 1.148 66 D CA 0.887 54.886 54.000 -0.003 0.000 0.656 66 D CB -1.067 39.730 40.800 -0.005 0.000 1.050 66 D HN 0.213 nan 8.370 nan 0.000 0.426 67 L N 0.540 121.764 121.223 0.001 0.000 2.418 67 L HA 0.259 4.598 4.340 -0.001 0.000 0.265 67 L C 1.296 178.168 176.870 0.003 0.000 1.143 67 L CA -0.776 54.066 54.840 0.003 0.000 0.809 67 L CB 0.633 42.696 42.059 0.006 0.000 1.124 67 L HN 0.028 nan 8.230 nan 0.000 0.456 68 D N 0.215 120.617 120.400 0.003 0.000 2.411 68 D HA 0.029 4.669 4.640 -0.001 0.000 0.251 68 D C 0.584 176.887 176.300 0.004 0.000 1.201 68 D CA -0.472 53.530 54.000 0.003 0.000 0.996 68 D CB 0.714 41.515 40.800 0.002 0.000 1.101 68 D HN 0.328 nan 8.370 nan 0.000 0.504 69 E N -0.228 119.975 120.200 0.004 0.000 2.150 69 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 69 E C 1.201 177.804 176.600 0.005 0.000 0.985 69 E CA 0.887 57.290 56.400 0.005 0.000 0.814 69 E CB -0.171 29.531 29.700 0.004 0.000 0.752 69 E HN 0.494 nan 8.360 nan 0.000 0.466 70 D N 0.256 120.658 120.400 0.004 0.000 2.144 70 D HA -0.067 4.572 4.640 -0.001 0.000 0.199 70 D C 1.983 178.286 176.300 0.004 0.000 0.984 70 D CA 0.905 54.907 54.000 0.004 0.000 0.834 70 D CB -0.147 40.655 40.800 0.003 0.000 0.955 70 D HN -0.010 nan 8.370 nan 0.000 0.465 71 S N 0.148 115.851 115.700 0.005 0.000 2.368 71 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 71 S C 2.182 176.787 174.600 0.007 0.000 1.029 71 S CA 0.381 58.584 58.200 0.005 0.000 0.988 71 S CB -0.108 63.095 63.200 0.005 0.000 0.838 71 S HN 0.263 nan 8.310 nan 0.000 0.462 72 I N 1.114 121.689 120.570 0.008 0.000 2.264 72 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 72 I C 2.278 178.402 176.117 0.012 0.000 1.111 72 I CA 0.832 62.139 61.300 0.011 0.000 1.382 72 I CB -0.269 37.738 38.000 0.011 0.000 1.060 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.531 121.759 121.223 0.009 0.000 2.072 73 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 73 L C 2.270 179.145 176.870 0.009 0.000 1.079 73 L CA 1.710 56.556 54.840 0.009 0.000 0.752 73 L CB -0.398 41.665 42.059 0.007 0.000 0.906 73 L HN 0.110 nan 8.230 nan 0.000 0.436 74 L N -1.111 120.116 121.223 0.006 0.000 2.079 74 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 74 L C 2.457 179.329 176.870 0.004 0.000 1.081 74 L CA 1.133 55.975 54.840 0.004 0.000 0.752 74 L CB -0.529 41.532 42.059 0.002 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 L N -0.906 120.321 121.223 0.006 0.000 2.191 75 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 75 L C 1.417 178.294 176.870 0.012 0.000 1.103 75 L CA 0.705 55.549 54.840 0.005 0.000 0.769 75 L CB -0.300 41.765 42.059 0.011 0.000 0.908 75 L HN 0.391 nan 8.230 nan 0.000 0.438 79 P HA 0.232 nan 4.420 nan 0.000 0.281 79 P C -1.172 176.120 177.300 -0.014 0.000 1.264 79 P CA -0.577 62.513 63.100 -0.016 0.000 0.824 79 P CB 1.575 33.257 31.700 -0.030 0.000 1.092 80 L N 2.693 123.907 121.223 -0.015 0.000 2.282 80 L HA 0.260 4.599 4.340 -0.001 0.000 0.287 80 L C 0.446 177.303 176.870 -0.021 0.000 1.075 80 L CA -0.291 54.540 54.840 -0.015 0.000 0.839 80 L CB -0.679 41.373 42.059 -0.012 0.000 1.219 80 L HN 0.400 nan 8.230 nan 0.000 0.434 81 R N 3.230 123.716 120.500 -0.023 0.000 2.582 81 R HA 0.620 4.959 4.340 -0.001 0.000 0.271 81 R C 0.056 176.339 176.300 -0.029 0.000 1.078 81 R CA 0.055 56.136 56.100 -0.031 0.000 1.127 81 R CB 0.917 31.197 30.300 -0.033 0.000 1.038 81 R HN 0.858 nan 8.270 nan 0.000 0.500 82 G N 0.376 109.156 108.800 -0.034 0.000 2.486 82 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.220 82 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.220 82 G C 0.144 175.026 174.900 -0.031 0.000 1.313 82 G CA -0.469 44.613 45.100 -0.031 0.000 1.187 82 G HN 0.841 nan 8.290 nan 0.000 0.599 83 C N 1.250 120.528 119.300 -0.036 0.000 2.673 83 C HA 0.571 5.030 4.460 -0.001 0.000 0.264 83 C C 1.285 176.260 174.990 -0.025 0.000 1.304 83 C CA -0.454 58.544 59.018 -0.035 0.000 1.727 83 C CB -1.225 26.487 27.740 -0.047 0.000 1.932 83 C HN 0.583 nan 8.230 nan 0.000 0.563 84 I N 2.760 123.316 120.570 -0.023 0.000 2.371 84 I HA 0.169 4.339 4.170 -0.001 0.000 0.290 84 I C 1.367 177.473 176.117 -0.018 0.000 1.028 84 I CA 0.246 61.535 61.300 -0.019 0.000 1.345 84 I CB 0.817 38.804 38.000 -0.022 0.000 1.407 84 I HN 0.162 nan 8.210 nan 0.000 0.501 85 D N 3.899 124.290 120.400 -0.014 0.000 2.092 85 D HA -0.236 4.404 4.640 -0.001 0.000 0.193 85 D C 0.610 176.900 176.300 -0.016 0.000 0.994 85 D CA 1.705 55.697 54.000 -0.013 0.000 0.828 85 D CB 0.240 41.035 40.800 -0.009 0.000 0.963 85 D HN 0.588 nan 8.370 nan 0.000 0.450 86 D N -1.694 118.692 120.400 -0.022 0.000 2.846 86 D HA 0.255 4.895 4.640 -0.001 0.000 0.279 86 D C 0.084 176.362 176.300 -0.038 0.000 1.222 86 D CA -0.312 53.674 54.000 -0.024 0.000 0.769 86 D CB -0.201 40.587 40.800 -0.020 0.000 1.299 86 D HN 0.191 nan 8.370 nan 0.000 0.537 87 R N -0.162 120.314 120.500 -0.040 0.000 1.680 87 R HA -0.195 4.145 4.340 -0.001 0.000 0.092 87 R C -0.005 176.228 176.300 -0.113 0.000 0.930 87 R CA 1.583 57.653 56.100 -0.050 0.000 1.943 87 R CB -1.171 29.108 30.300 -0.034 0.000 0.490 87 R HN 0.309 nan 8.270 nan 0.000 0.707 88 I N 2.361 122.836 120.570 -0.158 0.000 2.378 88 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 88 I C -2.142 173.888 176.117 -0.145 0.000 0.992 88 I CA -3.014 58.097 61.300 -0.316 0.000 1.154 88 I CB 0.851 38.645 38.000 -0.345 0.000 1.315 88 I HN -0.064 nan 8.210 nan 0.000 0.448 89 P HA 0.183 nan 4.420 nan 0.000 0.269 89 P C 0.910 178.267 177.300 0.095 0.000 1.209 89 P CA -0.035 63.087 63.100 0.036 0.000 0.776 89 P CB 0.573 32.332 31.700 0.097 0.000 0.876 90 T N -2.455 112.129 114.554 0.050 0.000 3.040 90 T HA 0.033 4.382 4.350 -0.001 0.000 0.252 90 T C 0.514 175.240 174.700 0.044 0.000 1.064 90 T CA 0.096 62.208 62.100 0.020 0.000 1.110 90 T CB -0.563 68.301 68.868 -0.006 0.000 0.921 90 T HN 0.329 nan 8.240 nan 0.000 0.480 91 D N 2.897 123.342 120.400 0.076 0.000 2.425 91 D HA 0.198 4.837 4.640 -0.001 0.000 0.247 91 D C -1.452 174.928 176.300 0.133 0.000 1.147 91 D CA -1.834 52.216 54.000 0.083 0.000 0.879 91 D CB 1.338 42.186 40.800 0.081 0.000 1.179 91 D HN -0.026 nan 8.370 nan 0.000 0.456 92 P HA -0.089 nan 4.420 nan 0.000 0.215 92 P C 0.200 177.605 177.300 0.175 0.000 1.153 92 P CA 0.958 64.139 63.100 0.135 0.000 0.853 92 P CB -0.066 31.678 31.700 0.073 0.000 0.788 96 R N 0.786 121.334 120.500 0.081 0.000 2.127 96 R HA -0.096 4.243 4.340 -0.001 0.000 0.238 96 R C 1.587 177.712 176.300 -0.292 0.000 1.134 96 R CA 1.997 58.017 56.100 -0.133 0.000 0.975 96 R CB -1.216 28.945 30.300 -0.233 0.000 0.865 96 R HN 0.426 nan 8.270 nan 0.000 0.447 97 F N -0.796 119.136 119.950 -0.029 0.000 2.259 97 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 97 F C 2.342 178.098 175.800 -0.074 0.000 1.088 97 F CA 0.843 58.824 58.000 -0.031 0.000 1.358 97 F CB -0.770 38.230 39.000 -0.000 0.000 1.040 97 F HN 0.011 nan 8.300 nan 0.000 0.505 98 Y N 1.264 121.497 120.300 -0.112 0.000 2.181 98 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 98 Y C 1.603 177.307 175.900 -0.326 0.000 1.146 98 Y CA 1.191 59.139 58.100 -0.253 0.000 1.164 98 Y CB -0.485 37.739 38.460 -0.392 0.000 0.982 98 Y HN 0.108 nan 8.280 nan 0.000 0.515 102 Q N 0.844 120.422 119.800 -0.369 0.000 2.170 102 Q HA -0.068 4.272 4.340 -0.001 0.000 0.203 102 Q C 2.093 177.985 176.000 -0.180 0.000 0.976 102 Q CA 1.761 57.399 55.803 -0.274 0.000 0.858 102 Q CB 0.209 28.791 28.738 -0.259 0.000 0.907 102 Q HN 0.433 nan 8.270 nan 0.000 0.433 103 V N -1.208 118.595 119.914 -0.185 0.000 2.500 103 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 103 V C 1.112 176.969 176.094 -0.394 0.000 1.039 103 V CA 1.236 63.358 62.300 -0.296 0.000 1.053 103 V CB -0.306 31.309 31.823 -0.345 0.000 0.695 103 V HN 0.224 nan 8.190 nan 0.000 0.463 104 Y N 0.612 120.870 120.300 -0.071 0.000 2.507 104 Y HA 0.400 4.949 4.550 -0.002 0.000 0.254 104 Y C 2.123 177.991 175.900 -0.054 0.000 1.171 104 Y CA 0.099 58.169 58.100 -0.051 0.000 1.238 104 Y CB -0.097 38.339 38.460 -0.041 0.000 1.148 104 Y HN 0.182 nan 8.280 nan 0.000 0.525 105 G N 0.043 108.857 108.800 0.023 0.000 2.418 105 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 105 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 105 G C 1.774 176.678 174.900 0.006 0.000 1.158 105 G CA 1.792 46.892 45.100 -0.000 0.000 0.771 105 G HN 0.423 nan 8.290 nan 0.000 0.545 106 T N -1.661 112.893 114.554 -0.000 0.000 2.904 106 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 106 T C 2.313 177.030 174.700 0.028 0.000 1.059 106 T CA 1.884 63.990 62.100 0.010 0.000 1.137 106 T CB -0.614 68.255 68.868 0.001 0.000 0.879 106 T HN 0.146 nan 8.240 nan 0.000 0.467 107 T N 2.368 116.954 114.554 0.054 0.000 2.777 107 T HA 0.142 4.492 4.350 -0.001 0.000 0.266 107 T C 1.894 176.632 174.700 0.065 0.000 1.040 107 T CA 0.947 63.099 62.100 0.087 0.000 1.141 107 T CB -0.509 68.474 68.868 0.192 0.000 0.868 107 T HN 0.284 nan 8.240 nan 0.000 0.444 108 L N 0.834 122.092 121.223 0.059 0.000 2.012 108 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 108 L C 2.697 179.539 176.870 -0.046 0.000 1.073 108 L CA 1.524 56.372 54.840 0.013 0.000 0.748 108 L CB -0.507 41.558 42.059 0.010 0.000 0.891 108 L HN 0.225 nan 8.230 nan 0.000 0.431 109 K N 0.304 120.667 120.400 -0.062 0.000 2.009 109 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 109 K C 2.134 178.623 176.600 -0.184 0.000 1.049 109 K CA 1.682 57.873 56.287 -0.160 0.000 0.929 109 K CB -0.166 32.307 32.500 -0.044 0.000 0.714 109 K HN 0.277 nan 8.250 nan 0.000 0.440 110 A N 1.194 124.002 122.820 -0.018 0.000 1.902 110 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 110 A C 2.152 179.757 177.584 0.035 0.000 1.181 110 A CA 1.394 53.460 52.037 0.049 0.000 0.623 110 A CB -0.570 18.463 19.000 0.054 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.443 111 L N -0.706 120.527 121.223 0.016 0.000 2.156 111 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 111 L C 2.440 179.342 176.870 0.052 0.000 1.095 111 L CA 0.554 55.411 54.840 0.029 0.000 0.770 111 L CB -0.447 41.630 42.059 0.031 0.000 0.914 111 L HN 0.226 nan 8.230 nan 0.000 0.439 112 V N -0.618 119.303 119.914 0.013 0.000 2.358 112 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 112 V C 2.528 178.680 176.094 0.098 0.000 1.047 112 V CA 1.598 63.946 62.300 0.081 0.000 1.035 112 V CB -0.691 31.064 31.823 -0.114 0.000 0.658 112 V HN 0.453 nan 8.190 nan 0.000 0.452 113 H N -0.279 118.854 119.070 0.106 0.000 2.428 113 H HA -0.100 4.455 4.556 -0.002 0.000 0.296 113 H C 2.300 177.651 175.328 0.038 0.000 1.062 113 H CA 1.655 57.751 56.048 0.081 0.000 1.350 113 H CB -0.067 29.736 29.762 0.068 0.000 1.403 113 H HN 0.592 nan 8.280 nan 0.000 0.533 114 E N 1.352 121.628 120.200 0.127 0.000 2.077 114 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 114 E C 1.736 178.307 176.600 -0.048 0.000 0.989 114 E CA 1.106 57.529 56.400 0.038 0.000 0.800 114 E CB 0.212 29.924 29.700 0.020 0.000 0.746 114 E HN 0.330 nan 8.360 nan 0.000 0.452 115 K N -1.247 119.089 120.400 -0.107 0.000 2.186 115 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 115 K C 1.349 177.585 176.600 -0.608 0.000 1.052 115 K CA 0.924 56.983 56.287 -0.378 0.000 0.965 115 K CB 0.189 32.361 32.500 -0.547 0.000 0.746 115 K HN 0.158 nan 8.250 nan 0.000 0.457 116 F N -0.808 118.963 119.950 -0.298 0.000 2.549 116 F HA 0.286 4.813 4.527 -0.000 0.000 0.275 116 F C 1.074 176.596 175.800 -0.463 0.000 0.990 116 F CA 0.302 57.918 58.000 -0.640 0.000 1.274 116 F CB 0.925 39.115 39.000 -1.350 0.000 1.064 116 F HN 0.081 nan 8.300 nan 0.000 0.715 117 G N 0.042 108.857 108.800 0.026 0.000 2.331 117 G HA2 0.005 3.964 3.960 -0.001 0.000 0.402 117 G HA3 0.005 3.964 3.960 -0.001 0.000 0.402 117 G C -1.840 173.299 174.900 0.400 0.000 1.275 117 G CA -0.897 44.326 45.100 0.205 0.000 1.003 117 G HN 0.019 nan 8.290 nan 0.000 0.500 118 D N 0.294 120.854 120.400 0.266 0.000 2.382 118 D HA 0.592 5.232 4.640 -0.001 0.000 0.240 118 D C 0.991 177.508 176.300 0.361 0.000 1.146 118 D CA 2.343 56.449 54.000 0.177 0.000 0.897 118 D CB 0.887 41.693 40.800 0.009 0.000 1.197 118 D HN 1.941 nan 8.370 nan 0.000 0.432 119 G N 0.952 109.955 108.800 0.338 0.000 2.250 119 G HA2 0.144 4.104 3.960 -0.001 0.000 0.252 119 G HA3 0.144 4.104 3.960 -0.001 0.000 0.252 119 G C -0.903 174.149 174.900 0.254 0.000 1.325 119 G CA -0.218 45.019 45.100 0.227 0.000 1.091 119 G HN 0.929 nan 8.290 nan 0.000 0.476 120 I N -2.506 118.139 120.570 0.125 0.000 3.074 120 I HA 0.796 4.965 4.170 -0.001 0.000 0.310 120 I C -0.691 175.445 176.117 0.032 0.000 1.153 120 I CA -1.608 59.727 61.300 0.058 0.000 0.993 120 I CB 2.129 40.128 38.000 -0.000 0.000 1.237 120 I HN 0.436 nan 8.210 nan 0.000 0.443 121 I N 2.659 123.206 120.570 -0.037 0.000 2.312 121 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 121 I C 0.782 176.872 176.117 -0.045 0.000 1.031 121 I CA 0.153 61.410 61.300 -0.072 0.000 1.293 121 I CB 0.923 38.863 38.000 -0.100 0.000 1.403 121 I HN 0.724 nan 8.210 nan 0.000 0.484 122 S N 4.510 120.197 115.700 -0.022 0.000 2.568 122 S HA 0.306 4.775 4.470 -0.001 0.000 0.282 122 S C 0.999 175.570 174.600 -0.048 0.000 1.338 122 S CA -0.015 58.172 58.200 -0.022 0.000 1.045 122 S CB 0.762 63.972 63.200 0.018 0.000 0.873 122 S HN 0.739 nan 8.310 nan 0.000 0.516 123 A N 4.720 127.447 122.820 -0.155 0.000 2.387 123 A HA 0.319 4.638 4.320 -0.001 0.000 0.234 123 A C 1.120 178.631 177.584 -0.122 0.000 1.253 123 A CA -0.176 51.636 52.037 -0.375 0.000 0.894 123 A CB -0.162 18.610 19.000 -0.380 0.000 0.963 123 A HN 0.740 nan 8.150 nan 0.000 0.508 124 I N -1.124 119.460 120.570 0.023 0.000 3.518 124 I HA 0.090 4.259 4.170 -0.001 0.000 0.260 124 I C 0.404 176.596 176.117 0.126 0.000 1.148 124 I CA 0.466 61.806 61.300 0.068 0.000 1.440 124 I CB -0.923 37.090 38.000 0.022 0.000 1.485 124 I HN 0.282 nan 8.210 nan 0.000 0.456 125 N N 2.278 121.039 118.700 0.102 0.000 2.739 125 N HA 0.083 4.822 4.740 -0.001 0.000 0.266 125 N C -1.441 174.171 175.510 0.170 0.000 1.168 125 N CA 0.175 53.282 53.050 0.095 0.000 1.055 125 N CB -0.489 38.025 38.487 0.045 0.000 1.393 125 N HN 0.063 nan 8.380 nan 0.000 0.514 126 F N 2.112 122.057 119.950 -0.008 0.000 2.672 126 F HA 0.421 4.947 4.527 -0.001 0.000 0.311 126 F C -1.614 174.189 175.800 0.006 0.000 1.113 126 F CA -0.833 57.164 58.000 -0.005 0.000 0.996 126 F CB 1.064 40.061 39.000 -0.007 0.000 1.286 126 F HN 0.288 nan 8.300 nan 0.000 0.441 127 K N 4.422 124.236 120.400 -0.977 0.000 2.533 127 K HA 0.845 5.165 4.320 -0.001 0.000 0.272 127 K C -2.210 173.797 176.600 -0.988 0.000 0.985 127 K CA -1.074 54.785 56.287 -0.713 0.000 0.876 127 K CB 2.698 35.018 32.500 -0.299 0.000 1.452 127 K HN 0.695 nan 8.250 nan 0.000 0.439 128 L N -1.611 119.333 121.223 -0.466 0.000 2.327 128 L HA 0.797 5.136 4.340 -0.001 0.000 0.258 128 L C -1.598 175.198 176.870 -0.123 0.000 1.024 128 L CA -0.361 54.319 54.840 -0.268 0.000 0.825 128 L CB 1.855 43.866 42.059 -0.080 0.000 1.386 128 L HN 0.946 nan 8.230 nan 0.000 0.417 129 D N -0.991 119.361 120.400 -0.080 0.000 2.655 129 D HA 0.646 5.286 4.640 -0.001 0.000 0.229 129 D C -1.655 174.634 176.300 -0.019 0.000 1.229 129 D CA -0.700 53.273 54.000 -0.044 0.000 0.807 129 D CB 2.187 42.961 40.800 -0.043 0.000 1.514 129 D HN 0.481 nan 8.370 nan 0.000 0.444 130 V N 1.060 120.970 119.914 -0.007 0.000 2.409 130 V HA 0.491 4.610 4.120 -0.001 0.000 0.291 130 V C -0.319 175.786 176.094 0.018 0.000 1.020 130 V CA -0.644 61.664 62.300 0.014 0.000 0.848 130 V CB 1.301 33.132 31.823 0.014 0.000 0.990 130 V HN 0.494 nan 8.190 nan 0.000 0.430 131 K N 3.240 123.654 120.400 0.024 0.000 2.316 131 K HA 0.554 4.873 4.320 -0.001 0.000 0.251 131 K C -0.760 175.857 176.600 0.028 0.000 0.934 131 K CA -0.944 55.356 56.287 0.021 0.000 0.802 131 K CB 2.887 35.395 32.500 0.014 0.000 1.171 131 K HN 0.508 nan 8.250 nan 0.000 0.426 132 K N 2.356 122.772 120.400 0.026 0.000 2.227 132 K HA 0.338 4.657 4.320 -0.001 0.000 0.280 132 K C -1.056 175.556 176.600 0.020 0.000 1.041 132 K CA -0.505 55.798 56.287 0.026 0.000 0.905 132 K CB 1.007 33.523 32.500 0.028 0.000 1.068 132 K HN 0.288 nan 8.250 nan 0.000 0.470 133 V N 2.757 122.682 119.914 0.019 0.000 2.769 133 V HA 0.485 4.604 4.120 -0.001 0.000 0.312 133 V C -0.219 175.883 176.094 0.013 0.000 1.061 133 V CA -1.230 61.078 62.300 0.014 0.000 0.931 133 V CB 1.617 33.447 31.823 0.011 0.000 1.010 133 V HN 0.981 nan 8.190 nan 0.000 0.433 134 A N 2.003 124.830 122.820 0.011 0.000 2.462 134 A HA 0.327 4.646 4.320 -0.001 0.000 0.243 134 A C 0.043 177.632 177.584 0.009 0.000 1.076 134 A CA 0.005 52.048 52.037 0.010 0.000 0.773 134 A CB 0.069 19.074 19.000 0.009 0.000 1.010 134 A HN 0.851 nan 8.150 nan 0.000 0.493 135 D N 2.757 123.162 120.400 0.009 0.000 2.277 135 D HA 0.253 4.893 4.640 -0.001 0.000 0.249 135 D C -1.341 174.963 176.300 0.006 0.000 1.134 135 D CA -1.666 52.339 54.000 0.007 0.000 0.863 135 D CB 1.336 42.141 40.800 0.008 0.000 1.143 135 D HN 0.226 nan 8.370 nan 0.000 0.458 136 P HA -0.120 nan 4.420 nan 0.000 0.219 136 P C 0.386 177.689 177.300 0.005 0.000 1.146 136 P CA 1.029 64.131 63.100 0.005 0.000 0.808 136 P CB 0.328 32.031 31.700 0.004 0.000 0.779 137 E N -0.477 119.726 120.200 0.005 0.000 2.476 137 E HA 0.330 4.679 4.350 -0.001 0.000 0.191 137 E C 0.568 177.171 176.600 0.006 0.000 1.064 137 E CA 0.046 56.449 56.400 0.005 0.000 0.866 137 E CB -0.158 29.545 29.700 0.005 0.000 0.952 137 E HN 0.217 nan 8.360 nan 0.000 0.492 138 G N -0.178 108.626 108.800 0.006 0.000 2.742 138 G HA2 0.257 4.217 3.960 -0.001 0.000 0.686 138 G HA3 0.257 4.217 3.960 -0.001 0.000 0.686 138 G C 0.139 175.044 174.900 0.008 0.000 1.220 138 G CA -0.638 44.466 45.100 0.007 0.000 0.783 138 G HN 0.551 nan 8.290 nan 0.000 0.646 139 G N 0.662 109.468 108.800 0.009 0.000 2.587 139 G HA2 0.336 4.296 3.960 -0.001 0.000 0.212 139 G HA3 0.336 4.296 3.960 -0.001 0.000 0.212 139 G C -0.375 174.532 174.900 0.012 0.000 1.327 139 G CA 0.513 45.620 45.100 0.011 0.000 0.898 139 G HN 1.537 nan 8.290 nan 0.000 0.551 140 E N -0.278 119.930 120.200 0.014 0.000 2.343 140 E HA 0.660 5.010 4.350 -0.001 0.000 0.270 140 E C -0.193 176.418 176.600 0.017 0.000 0.895 140 E CA -0.886 55.524 56.400 0.017 0.000 0.767 140 E CB 2.080 31.792 29.700 0.021 0.000 1.248 140 E HN 0.593 nan 8.360 nan 0.000 0.440 141 R N 0.522 121.033 120.500 0.018 0.000 2.803 141 R HA 0.739 5.079 4.340 -0.001 0.000 0.276 141 R C -1.099 175.218 176.300 0.027 0.000 0.978 141 R CA -1.020 55.091 56.100 0.019 0.000 0.939 141 R CB 1.977 32.285 30.300 0.013 0.000 1.179 141 R HN 0.475 nan 8.270 nan 0.000 0.472 142 A N 1.770 124.611 122.820 0.035 0.000 2.292 142 A HA 0.509 4.828 4.320 -0.001 0.000 0.319 142 A C -0.492 177.121 177.584 0.048 0.000 1.206 142 A CA -0.619 51.449 52.037 0.052 0.000 0.835 142 A CB 1.105 20.157 19.000 0.085 0.000 1.164 142 A HN 0.398 nan 8.150 nan 0.000 0.505 143 V N 4.523 124.462 119.914 0.043 0.000 2.311 143 V HA 0.316 4.435 4.120 -0.001 0.000 0.275 143 V C -0.383 175.739 176.094 0.046 0.000 1.022 143 V CA 0.056 62.378 62.300 0.036 0.000 0.830 143 V CB 0.489 32.324 31.823 0.019 0.000 1.012 143 V HN 0.712 nan 8.190 nan 0.000 0.452 144 I N 4.065 124.677 120.570 0.069 0.000 2.355 144 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 144 I C 0.241 176.392 176.117 0.055 0.000 0.999 144 I CA 0.024 61.371 61.300 0.079 0.000 1.163 144 I CB 1.830 39.928 38.000 0.163 0.000 1.316 144 I HN 0.453 nan 8.210 nan 0.000 0.454 145 T N 7.553 122.118 114.554 0.018 0.000 2.743 145 T HA 0.524 4.873 4.350 -0.001 0.000 0.292 145 T C -0.104 174.580 174.700 -0.027 0.000 0.972 145 T CA -0.420 61.679 62.100 -0.003 0.000 0.967 145 T CB 0.502 69.354 68.868 -0.026 0.000 0.926 145 T HN 0.264 nan 8.240 nan 0.000 0.459 146 L N 3.779 125.016 121.223 0.023 0.000 2.272 146 L HA 0.548 4.888 4.340 -0.001 0.000 0.289 146 L C -0.008 176.862 176.870 -0.001 0.000 1.032 146 L CA -0.738 54.146 54.840 0.074 0.000 0.810 146 L CB 0.890 43.113 42.059 0.274 0.000 1.205 146 L HN 0.514 nan 8.230 nan 0.000 0.422 147 D N 3.059 123.320 120.400 -0.233 0.000 2.389 147 D HA 0.503 5.142 4.640 -0.001 0.000 0.256 147 D C -0.455 175.778 176.300 -0.111 0.000 1.239 147 D CA -0.142 53.770 54.000 -0.147 0.000 0.925 147 D CB 1.750 42.434 40.800 -0.193 0.000 1.145 147 D HN 0.606 nan 8.370 nan 0.000 0.542 148 G N 2.133 110.998 108.800 0.109 0.000 2.524 148 G HA2 0.422 4.382 3.960 -0.001 0.000 0.310 148 G HA3 0.422 4.382 3.960 -0.001 0.000 0.310 148 G C -0.685 174.257 174.900 0.070 0.000 1.279 148 G CA -0.841 44.379 45.100 0.201 0.000 0.974 148 G HN 0.344 nan 8.290 nan 0.000 0.484 149 K N 0.323 120.759 120.400 0.061 0.000 2.326 149 K HA 0.216 4.535 4.320 -0.001 0.000 0.275 149 K C -0.698 175.900 176.600 -0.004 0.000 1.018 149 K CA -0.540 55.767 56.287 0.033 0.000 0.962 149 K CB 0.457 32.972 32.500 0.026 0.000 0.953 149 K HN 0.491 nan 8.250 nan 0.000 0.475 150 Y N 4.993 125.188 120.300 -0.174 0.000 2.377 150 Y HA 0.246 4.795 4.550 -0.001 0.000 0.330 150 Y C -1.066 174.790 175.900 -0.073 0.000 1.108 150 Y CA -0.242 57.718 58.100 -0.234 0.000 1.308 150 Y CB 0.400 38.669 38.460 -0.318 0.000 1.216 150 Y HN 0.378 nan 8.280 nan 0.000 0.518 151 L N 9.518 130.372 121.223 -0.616 0.000 2.349 151 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 151 L C -2.435 173.969 176.870 -0.776 0.000 0.996 151 L CA -2.138 52.364 54.840 -0.562 0.000 0.825 151 L CB 2.100 44.013 42.059 -0.243 0.000 1.243 151 L HN 0.531 nan 8.230 nan 0.000 0.412 152 P HA 0.182 nan 4.420 nan 0.000 0.281 152 P C -0.688 176.541 177.300 -0.118 0.000 1.249 152 P CA -0.370 62.484 63.100 -0.410 0.000 0.810 152 P CB 1.482 33.074 31.700 -0.181 0.000 1.008 153 T N 3.145 117.706 114.554 0.011 0.000 2.733 153 T HA 0.299 4.649 4.350 -0.001 0.000 0.294 153 T C 0.038 174.778 174.700 0.067 0.000 0.956 153 T CA -0.265 61.863 62.100 0.046 0.000 0.987 153 T CB 0.226 69.132 68.868 0.064 0.000 0.920 153 T HN 0.272 nan 8.240 nan 0.000 0.470 154 K N 3.284 123.732 120.400 0.080 0.000 2.328 154 K HA 0.596 4.915 4.320 -0.001 0.000 0.246 154 K C -2.401 174.271 176.600 0.120 0.000 0.955 154 K CA -1.994 54.344 56.287 0.086 0.000 0.817 154 K CB 1.061 33.608 32.500 0.079 0.000 1.208 154 K HN 0.315 nan 8.250 nan 0.000 0.432 155 P HA 0.101 nan 4.420 nan 0.000 0.270 155 P C -1.029 176.334 177.300 0.105 0.000 1.223 155 P CA -0.148 62.952 63.100 -0.000 0.000 0.785 155 P CB 0.251 31.925 31.700 -0.043 0.000 0.923 156 F N 0.000 119.950 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574