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 1dw9_1_J 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 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.011 0.000 1.214 3 Q N 4.685 124.491 119.800 0.009 0.000 2.356 3 Q HA 0.655 4.978 4.340 -0.028 0.000 0.270 3 Q C -1.188 174.816 176.000 0.007 0.000 1.058 3 Q CA -0.729 55.078 55.803 0.007 0.000 0.802 3 Q CB 2.327 31.069 28.738 0.007 0.000 1.303 3 Q HN 0.694 nan 8.270 nan 0.000 0.444 4 S N 1.215 116.917 115.700 0.004 0.000 2.570 4 S HA 0.627 5.080 4.470 -0.028 0.000 0.286 4 S C -0.482 174.118 174.600 0.000 0.000 1.099 4 S CA -0.889 57.313 58.200 0.003 0.000 0.913 4 S CB 2.382 65.583 63.200 0.003 0.000 1.085 4 S HN 0.363 nan 8.310 nan 0.000 0.480 5 Q N 0.891 120.690 119.800 -0.002 0.000 2.226 5 Q HA 0.502 4.825 4.340 -0.028 0.000 0.256 5 Q C 0.623 176.620 176.000 -0.005 0.000 0.962 5 Q CA -0.535 55.266 55.803 -0.003 0.000 0.887 5 Q CB 1.753 30.488 28.738 -0.006 0.000 1.282 5 Q HN 0.929 nan 8.270 nan 0.000 0.449 6 I N -2.473 118.094 120.570 -0.005 0.000 4.327 6 I HA 0.350 4.503 4.170 -0.028 0.000 0.331 6 I C 0.113 176.226 176.117 -0.006 0.000 1.348 6 I CA -0.253 61.044 61.300 -0.005 0.000 1.152 6 I CB 0.660 38.657 38.000 -0.004 0.000 1.151 6 I HN 0.227 nan 8.210 nan 0.000 0.410 7 N N 2.246 120.942 118.700 -0.006 0.000 2.354 7 N HA 0.296 5.020 4.740 -0.028 0.000 0.287 7 N C 0.773 176.278 175.510 -0.008 0.000 1.016 7 N CA -0.841 52.206 53.050 -0.007 0.000 0.871 7 N CB 1.700 40.184 38.487 -0.005 0.000 1.299 7 N HN 0.274 nan 8.380 nan 0.000 0.482 8 R N 2.482 122.976 120.500 -0.010 0.000 2.235 8 R HA 0.102 4.425 4.340 -0.028 0.000 0.213 8 R C 0.119 176.413 176.300 -0.010 0.000 1.059 8 R CA 0.585 56.678 56.100 -0.012 0.000 0.997 8 R CB -0.193 30.098 30.300 -0.015 0.000 0.884 8 R HN 0.358 nan 8.270 nan 0.000 0.462 9 N N 1.277 119.972 118.700 -0.008 0.000 2.381 9 N HA -0.053 4.670 4.740 -0.028 0.000 0.182 9 N C 1.585 177.092 175.510 -0.005 0.000 1.025 9 N CA 0.792 53.838 53.050 -0.006 0.000 0.888 9 N CB -0.022 38.462 38.487 -0.005 0.000 0.965 9 N HN 0.238 nan 8.380 nan 0.000 0.438 10 I N 1.015 121.582 120.570 -0.005 0.000 2.142 10 I HA -0.180 3.973 4.170 -0.028 0.000 0.240 10 I C 2.119 178.233 176.117 -0.005 0.000 1.078 10 I CA 1.123 62.420 61.300 -0.004 0.000 1.343 10 I CB -0.642 37.356 38.000 -0.004 0.000 1.046 10 I HN 0.098 nan 8.210 nan 0.000 0.405 11 R N 0.590 121.085 120.500 -0.008 0.000 2.148 11 R HA 0.020 4.344 4.340 -0.028 0.000 0.223 11 R C 2.267 178.562 176.300 -0.009 0.000 1.088 11 R CA 0.691 56.785 56.100 -0.010 0.000 0.985 11 R CB -0.517 29.773 30.300 -0.016 0.000 0.880 11 R HN 0.408 nan 8.270 nan 0.000 0.451 12 L N 0.529 121.746 121.223 -0.009 0.000 2.156 12 L HA -0.142 4.181 4.340 -0.028 0.000 0.208 12 L C 1.628 178.497 176.870 -0.001 0.000 1.095 12 L CA 0.980 55.816 54.840 -0.007 0.000 0.770 12 L CB -0.379 41.675 42.059 -0.008 0.000 0.914 12 L HN 0.011 nan 8.230 nan 0.000 0.439 13 D N 0.175 120.574 120.400 -0.001 0.000 2.144 13 D HA -0.171 4.452 4.640 -0.028 0.000 0.200 13 D C 2.054 178.356 176.300 0.004 0.000 0.978 13 D CA 0.956 54.957 54.000 0.002 0.000 0.833 13 D CB -0.092 40.708 40.800 0.001 0.000 0.961 13 D HN 0.114 nan 8.370 nan 0.000 0.470 14 L N 1.049 122.273 121.223 0.003 0.000 2.012 14 L HA -0.111 4.212 4.340 -0.028 0.000 0.210 14 L C 2.103 178.979 176.870 0.011 0.000 1.073 14 L CA 1.927 56.770 54.840 0.005 0.000 0.748 14 L CB -0.896 41.165 42.059 0.003 0.000 0.891 14 L HN -0.013 nan 8.230 nan 0.000 0.431 15 A N -0.819 122.008 122.820 0.010 0.000 1.908 15 A HA -0.238 4.065 4.320 -0.028 0.000 0.218 15 A C 2.002 179.604 177.584 0.029 0.000 1.181 15 A CA 1.944 53.995 52.037 0.022 0.000 0.627 15 A CB -0.882 18.127 19.000 0.015 0.000 0.818 15 A HN 0.569 nan 8.150 nan 0.000 0.445 16 D N 0.061 120.473 120.400 0.020 0.000 2.117 16 D HA -0.063 4.560 4.640 -0.028 0.000 0.197 16 D C 2.239 178.549 176.300 0.017 0.000 0.987 16 D CA 1.504 55.516 54.000 0.020 0.000 0.829 16 D CB -0.442 40.366 40.800 0.013 0.000 0.961 16 D HN 0.440 nan 8.370 nan 0.000 0.460 17 A N 0.853 123.680 122.820 0.012 0.000 1.902 17 A HA -0.133 4.170 4.320 -0.028 0.000 0.217 17 A C 2.396 179.985 177.584 0.008 0.000 1.181 17 A CA 0.823 52.865 52.037 0.008 0.000 0.623 17 A CB -0.709 18.294 19.000 0.006 0.000 0.818 17 A HN 0.181 nan 8.150 nan 0.000 0.443 18 I N -0.225 120.354 120.570 0.015 0.000 2.163 18 I HA -0.295 3.859 4.170 -0.028 0.000 0.243 18 I C 2.360 178.483 176.117 0.011 0.000 1.085 18 I CA 1.331 62.642 61.300 0.018 0.000 1.347 18 I CB -0.377 37.645 38.000 0.038 0.000 1.044 18 I HN 0.308 nan 8.210 nan 0.000 0.408 19 L N -0.240 121.000 121.223 0.028 0.000 2.083 19 L HA -0.223 4.100 4.340 -0.028 0.000 0.209 19 L C 2.543 179.408 176.870 -0.008 0.000 1.083 19 L CA 0.828 55.679 54.840 0.019 0.000 0.752 19 L CB -0.512 41.581 42.059 0.056 0.000 0.899 19 L HN 0.303 nan 8.230 nan 0.000 0.433 20 L N -0.749 120.473 121.223 -0.002 0.000 2.027 20 L HA -0.164 4.159 4.340 -0.028 0.000 0.206 20 L C 2.732 179.590 176.870 -0.019 0.000 1.074 20 L CA 1.894 56.729 54.840 -0.009 0.000 0.745 20 L CB -0.632 41.425 42.059 -0.003 0.000 0.898 20 L HN 0.146 nan 8.230 nan 0.000 0.433 21 S N -0.592 115.097 115.700 -0.018 0.000 2.370 21 S HA -0.308 4.145 4.470 -0.028 0.000 0.226 21 S C 2.226 176.800 174.600 -0.043 0.000 1.033 21 S CA 1.907 60.092 58.200 -0.025 0.000 1.011 21 S CB -0.399 62.790 63.200 -0.018 0.000 0.852 21 S HN 0.563 nan 8.310 nan 0.000 0.457 22 K N 0.461 120.823 120.400 -0.063 0.000 2.057 22 K HA -0.050 4.253 4.320 -0.028 0.000 0.207 22 K C 2.158 178.697 176.600 -0.103 0.000 1.049 22 K CA 1.333 57.553 56.287 -0.111 0.000 0.931 22 K CB -0.558 31.830 32.500 -0.186 0.000 0.714 22 K HN 0.398 nan 8.250 nan 0.000 0.440 23 A N 1.286 124.060 122.820 -0.076 0.000 1.898 23 A HA -0.126 4.178 4.320 -0.028 0.000 0.216 23 A C 1.885 179.443 177.584 -0.043 0.000 1.181 23 A CA 1.524 53.526 52.037 -0.059 0.000 0.620 23 A CB -0.312 18.666 19.000 -0.037 0.000 0.819 23 A HN 0.323 nan 8.150 nan 0.000 0.442 24 K N -0.164 120.215 120.400 -0.036 0.000 2.147 24 K HA -0.094 4.209 4.320 -0.028 0.000 0.205 24 K C 1.600 178.182 176.600 -0.030 0.000 1.049 24 K CA 1.498 57.769 56.287 -0.027 0.000 0.936 24 K CB -0.095 32.393 32.500 -0.021 0.000 0.722 24 K HN 0.409 nan 8.250 nan 0.000 0.446 25 K N 0.407 120.784 120.400 -0.039 0.000 2.426 25 K HA -0.042 4.261 4.320 -0.028 0.000 0.193 25 K C -0.178 176.395 176.600 -0.045 0.000 1.028 25 K CA 0.283 56.547 56.287 -0.039 0.000 1.047 25 K CB 0.268 32.744 32.500 -0.041 0.000 0.821 25 K HN 0.003 nan 8.250 nan 0.000 0.513 26 D N 1.044 121.412 120.400 -0.053 0.000 2.723 26 D HA -0.164 4.460 4.640 -0.028 0.000 0.236 26 D C -1.075 175.182 176.300 -0.071 0.000 1.138 26 D CA 0.574 54.540 54.000 -0.056 0.000 0.676 26 D CB -1.118 39.660 40.800 -0.037 0.000 1.069 26 D HN 0.134 nan 8.370 nan 0.000 0.430 27 L N -0.003 121.157 121.223 -0.104 0.000 2.375 27 L HA 0.535 4.859 4.340 -0.028 0.000 0.268 27 L C 1.148 177.903 176.870 -0.192 0.000 1.058 27 L CA -0.652 54.115 54.840 -0.123 0.000 0.803 27 L CB 1.620 43.602 42.059 -0.129 0.000 1.212 27 L HN 0.172 nan 8.230 nan 0.000 0.451 28 S N -0.327 115.279 115.700 -0.156 0.000 2.651 28 S HA 0.417 4.871 4.470 -0.028 0.000 0.291 28 S C 0.676 175.157 174.600 -0.199 0.000 1.141 28 S CA -0.664 57.433 58.200 -0.172 0.000 1.027 28 S CB 0.964 64.141 63.200 -0.038 0.000 1.043 28 S HN 0.395 nan 8.310 nan 0.000 0.530 29 F N 0.951 120.904 119.950 0.005 0.000 2.171 29 F HA 0.041 4.552 4.527 -0.027 0.000 0.300 29 F C 2.798 178.603 175.800 0.009 0.000 1.090 29 F CA 1.325 59.328 58.000 0.005 0.000 1.293 29 F CB -1.090 37.911 39.000 0.002 0.000 1.013 29 F HN 0.786 nan 8.300 nan 0.000 0.486 30 A N 0.485 123.407 122.820 0.170 0.000 1.908 30 A HA -0.258 4.045 4.320 -0.028 0.000 0.218 30 A C 2.221 179.844 177.584 0.065 0.000 1.181 30 A CA 2.014 54.111 52.037 0.101 0.000 0.627 30 A CB -0.925 18.118 19.000 0.072 0.000 0.818 30 A HN 0.570 nan 8.150 nan 0.000 0.445 31 E N -0.263 119.959 120.200 0.036 0.000 2.107 31 E HA -0.104 4.230 4.350 -0.028 0.000 0.191 31 E C 1.865 178.478 176.600 0.022 0.000 0.982 31 E CA 1.091 57.502 56.400 0.017 0.000 0.809 31 E CB -0.431 29.265 29.700 -0.006 0.000 0.756 31 E HN 0.604 nan 8.360 nan 0.000 0.459 32 I N 1.695 122.280 120.570 0.026 0.000 2.286 32 I HA -0.208 3.945 4.170 -0.028 0.000 0.248 32 I C 2.573 178.728 176.117 0.064 0.000 1.115 32 I CA 1.248 62.571 61.300 0.038 0.000 1.392 32 I CB -0.202 37.824 38.000 0.044 0.000 1.065 32 I HN 0.242 nan 8.210 nan 0.000 0.418 33 A N -0.495 122.376 122.820 0.085 0.000 2.123 33 A HA -0.102 4.201 4.320 -0.028 0.000 0.214 33 A C 0.882 178.502 177.584 0.060 0.000 1.152 33 A CA 0.147 52.235 52.037 0.084 0.000 0.728 33 A CB -0.505 18.555 19.000 0.099 0.000 0.814 33 A HN 0.371 nan 8.150 nan 0.000 0.464 34 D N -0.866 119.562 120.400 0.047 0.000 2.487 34 D HA 0.352 4.975 4.640 -0.028 0.000 0.243 34 D C 1.273 177.590 176.300 0.028 0.000 1.154 34 D CA 1.780 55.800 54.000 0.033 0.000 0.876 34 D CB 0.117 40.932 40.800 0.026 0.000 1.161 34 D HN 0.501 nan 8.370 nan 0.000 0.478 35 G N 2.585 111.400 108.800 0.024 0.000 2.213 35 G HA2 -0.298 3.645 3.960 -0.028 0.000 0.236 35 G HA3 -0.298 3.645 3.960 -0.028 0.000 0.236 35 G C 1.271 176.184 174.900 0.023 0.000 0.991 35 G CA 0.410 45.522 45.100 0.020 0.000 0.629 35 G HN 0.574 nan 8.290 nan 0.000 0.517 36 T N 0.145 114.718 114.554 0.032 0.000 3.067 36 T HA 0.389 4.723 4.350 -0.028 0.000 0.257 36 T C 2.180 176.896 174.700 0.027 0.000 1.105 36 T CA 2.224 64.346 62.100 0.037 0.000 1.104 36 T CB -0.378 68.525 68.868 0.059 0.000 0.925 36 T HN 2.017 nan 8.240 nan 0.000 0.498 37 G N 0.995 109.806 108.800 0.018 0.000 2.179 37 G HA2 -0.215 3.729 3.960 -0.028 0.000 0.260 37 G HA3 -0.215 3.729 3.960 -0.028 0.000 0.260 37 G C 0.022 174.918 174.900 -0.006 0.000 0.977 37 G CA 0.209 45.310 45.100 0.003 0.000 0.641 37 G HN 0.516 nan 8.290 nan 0.000 0.533 38 L N 0.236 121.470 121.223 0.018 0.000 2.333 38 L HA 0.815 5.139 4.340 -0.028 0.000 0.269 38 L C 0.977 177.879 176.870 0.054 0.000 1.010 38 L CA -0.826 54.024 54.840 0.018 0.000 0.818 38 L CB 1.850 43.955 42.059 0.077 0.000 1.306 38 L HN 0.254 nan 8.230 nan 0.000 0.430 39 A N 0.843 123.691 122.820 0.048 0.000 2.483 39 A HA 0.036 4.339 4.320 -0.028 0.000 0.238 39 A C 1.121 178.765 177.584 0.099 0.000 1.070 39 A CA 0.013 52.086 52.037 0.060 0.000 0.770 39 A CB 0.226 19.254 19.000 0.047 0.000 1.008 39 A HN 0.963 nan 8.150 nan 0.000 0.497 40 E N 1.662 121.902 120.200 0.065 0.000 2.118 40 E HA -0.192 4.142 4.350 -0.028 0.000 0.195 40 E C 1.979 178.599 176.600 0.033 0.000 0.992 40 E CA 1.334 57.773 56.400 0.064 0.000 0.804 40 E CB -0.124 29.609 29.700 0.055 0.000 0.741 40 E HN 0.819 nan 8.360 nan 0.000 0.458 41 A N 0.264 123.099 122.820 0.025 0.000 1.969 41 A HA -0.151 4.153 4.320 -0.028 0.000 0.218 41 A C 1.891 179.477 177.584 0.005 0.000 1.169 41 A CA 0.997 53.024 52.037 -0.016 0.000 0.635 41 A CB -0.644 18.348 19.000 -0.014 0.000 0.810 41 A HN 0.481 nan 8.150 nan 0.000 0.445 42 F N 0.313 120.238 119.950 -0.041 0.000 2.187 42 F HA -0.065 4.445 4.527 -0.028 0.000 0.295 42 F C 2.179 177.967 175.800 -0.020 0.000 1.091 42 F CA 1.671 59.656 58.000 -0.026 0.000 1.308 42 F CB -0.111 38.878 39.000 -0.018 0.000 1.030 42 F HN 0.014 nan 8.300 nan 0.000 0.487 43 V N -0.134 119.839 119.914 0.099 0.000 2.343 43 V HA -0.293 3.810 4.120 -0.028 0.000 0.247 43 V C 2.297 178.357 176.094 -0.057 0.000 1.051 43 V CA 2.375 64.697 62.300 0.037 0.000 1.036 43 V CB -1.188 30.707 31.823 0.120 0.000 0.654 43 V HN 0.405 nan 8.190 nan 0.000 0.451 44 T N 0.562 115.069 114.554 -0.077 0.000 2.746 44 T HA -0.176 4.157 4.350 -0.028 0.000 0.267 44 T C 2.082 176.640 174.700 -0.236 0.000 1.039 44 T CA 1.657 63.636 62.100 -0.202 0.000 1.142 44 T CB -0.454 68.161 68.868 -0.422 0.000 0.866 44 T HN 0.573 nan 8.240 nan 0.000 0.444 45 A N 1.448 124.118 122.820 -0.250 0.000 1.933 45 A HA 0.129 4.432 4.320 -0.028 0.000 0.218 45 A C 2.649 180.079 177.584 -0.257 0.000 1.175 45 A CA 1.861 53.746 52.037 -0.252 0.000 0.628 45 A CB -1.095 17.745 19.000 -0.266 0.000 0.814 45 A HN 0.514 nan 8.150 nan 0.000 0.444 46 A N -0.080 122.541 122.820 -0.332 0.000 1.902 46 A HA -0.061 4.243 4.320 -0.028 0.000 0.217 46 A C 2.139 179.652 177.584 -0.117 0.000 1.181 46 A CA 1.497 53.385 52.037 -0.249 0.000 0.623 46 A CB -0.657 18.192 19.000 -0.253 0.000 0.818 46 A HN 0.486 nan 8.150 nan 0.000 0.443 47 L N -0.668 120.516 121.223 -0.066 0.000 2.079 47 L HA -0.147 4.177 4.340 -0.028 0.000 0.210 47 L C 1.823 178.690 176.870 -0.005 0.000 1.081 47 L CA 0.884 55.727 54.840 0.004 0.000 0.752 47 L CB -0.508 41.612 42.059 0.101 0.000 0.896 47 L HN 0.352 nan 8.230 nan 0.000 0.433 48 L N -0.263 120.929 121.223 -0.050 0.000 2.627 48 L HA 0.166 4.490 4.340 -0.028 0.000 0.232 48 L C 1.308 178.142 176.870 -0.059 0.000 1.150 48 L CA 0.482 55.292 54.840 -0.051 0.000 0.917 48 L CB -0.422 41.581 42.059 -0.093 0.000 1.104 48 L HN 0.496 nan 8.230 nan 0.000 0.445 49 G N -0.307 108.454 108.800 -0.065 0.000 2.159 49 G HA2 -0.219 3.724 3.960 -0.028 0.000 0.227 49 G HA3 -0.219 3.724 3.960 -0.028 0.000 0.227 49 G C 0.693 175.549 174.900 -0.073 0.000 0.986 49 G CA -0.106 44.961 45.100 -0.056 0.000 0.651 49 G HN 0.348 nan 8.290 nan 0.000 0.523 50 Q N -0.743 118.992 119.800 -0.109 0.000 2.189 50 Q HA 0.283 4.607 4.340 -0.028 0.000 0.223 50 Q C 0.710 176.625 176.000 -0.142 0.000 0.828 50 Q CA 0.598 56.335 55.803 -0.109 0.000 0.967 50 Q CB 0.956 29.628 28.738 -0.110 0.000 1.139 50 Q HN 0.643 nan 8.270 nan 0.000 0.497 51 Q N -0.555 119.124 119.800 -0.201 0.000 2.565 51 Q HA 0.728 5.051 4.340 -0.028 0.000 0.294 51 Q C -1.336 174.567 176.000 -0.162 0.000 1.005 51 Q CA -0.638 55.012 55.803 -0.254 0.000 0.771 51 Q CB 2.144 30.446 28.738 -0.726 0.000 1.486 51 Q HN 0.058 nan 8.270 nan 0.000 0.422 52 A N 1.284 124.077 122.820 -0.045 0.000 2.317 52 A HA 0.742 5.045 4.320 -0.028 0.000 0.327 52 A C -0.649 176.999 177.584 0.107 0.000 1.178 52 A CA -0.518 51.533 52.037 0.023 0.000 0.817 52 A CB 0.544 19.578 19.000 0.056 0.000 1.189 52 A HN 0.553 nan 8.150 nan 0.000 0.489 53 L N 2.977 124.248 121.223 0.080 0.000 2.312 53 L HA 0.363 4.686 4.340 -0.028 0.000 0.281 53 L C -2.033 174.906 176.870 0.114 0.000 1.070 53 L CA -1.951 52.976 54.840 0.144 0.000 0.805 53 L CB 1.377 43.491 42.059 0.092 0.000 1.174 53 L HN 0.476 nan 8.230 nan 0.000 0.434 54 P HA -0.014 nan 4.420 nan 0.000 0.269 54 P C 0.114 177.446 177.300 0.054 0.000 1.217 54 P CA -0.068 63.073 63.100 0.069 0.000 0.783 54 P CB 0.713 32.444 31.700 0.051 0.000 0.898 55 A N 1.877 124.718 122.820 0.036 0.000 1.933 55 A HA -0.198 4.106 4.320 -0.028 0.000 0.218 55 A C 1.728 179.329 177.584 0.028 0.000 1.175 55 A CA 1.817 53.871 52.037 0.029 0.000 0.628 55 A CB -1.159 17.853 19.000 0.021 0.000 0.814 55 A HN 0.487 nan 8.150 nan 0.000 0.444 56 D N 0.114 120.530 120.400 0.026 0.000 2.117 56 D HA -0.050 4.574 4.640 -0.028 0.000 0.197 56 D C 2.223 178.541 176.300 0.030 0.000 0.987 56 D CA 1.522 55.535 54.000 0.023 0.000 0.829 56 D CB -0.425 40.386 40.800 0.018 0.000 0.961 56 D HN 0.422 nan 8.370 nan 0.000 0.460 57 A N 0.992 123.837 122.820 0.042 0.000 1.930 57 A HA -0.014 4.289 4.320 -0.028 0.000 0.217 57 A C 2.302 179.916 177.584 0.050 0.000 1.175 57 A CA 1.970 54.039 52.037 0.053 0.000 0.627 57 A CB -0.578 18.470 19.000 0.079 0.000 0.815 57 A HN 0.226 nan 8.150 nan 0.000 0.443 58 A N -0.114 122.734 122.820 0.046 0.000 1.902 58 A HA -0.174 4.129 4.320 -0.028 0.000 0.217 58 A C 2.259 179.860 177.584 0.027 0.000 1.181 58 A CA 1.569 53.627 52.037 0.036 0.000 0.623 58 A CB -0.456 18.564 19.000 0.032 0.000 0.818 58 A HN 0.542 nan 8.150 nan 0.000 0.443 59 R N -1.339 119.176 120.500 0.024 0.000 2.075 59 R HA -0.078 4.245 4.340 -0.028 0.000 0.232 59 R C 2.134 178.446 176.300 0.019 0.000 1.126 59 R CA 1.366 57.477 56.100 0.019 0.000 0.963 59 R CB -0.518 29.791 30.300 0.016 0.000 0.858 59 R HN 0.485 nan 8.270 nan 0.000 0.435 60 L N 0.932 122.168 121.223 0.022 0.000 2.017 60 L HA -0.166 4.157 4.340 -0.028 0.000 0.208 60 L C 2.319 179.202 176.870 0.022 0.000 1.073 60 L CA 1.589 56.441 54.840 0.021 0.000 0.745 60 L CB -0.371 41.703 42.059 0.025 0.000 0.894 60 L HN 0.090 nan 8.230 nan 0.000 0.432 61 V N -2.857 117.074 119.914 0.028 0.000 2.515 61 V HA 0.002 4.105 4.120 -0.028 0.000 0.250 61 V C 2.326 178.432 176.094 0.019 0.000 1.058 61 V CA 1.520 63.837 62.300 0.028 0.000 1.064 61 V CB -1.911 29.936 31.823 0.041 0.000 0.675 61 V HN 0.414 nan 8.190 nan 0.000 0.461 62 G N 0.045 108.856 108.800 0.018 0.000 2.422 62 G HA2 -0.114 3.830 3.960 -0.028 0.000 0.218 62 G HA3 -0.114 3.830 3.960 -0.028 0.000 0.218 62 G C 1.706 176.611 174.900 0.008 0.000 1.146 62 G CA 1.186 46.294 45.100 0.012 0.000 0.769 62 G HN 0.873 nan 8.290 nan 0.000 0.547 63 A N 0.844 123.668 122.820 0.008 0.000 1.898 63 A HA 0.061 4.365 4.320 -0.028 0.000 0.216 63 A C 2.287 179.872 177.584 0.001 0.000 1.181 63 A CA 1.816 53.856 52.037 0.005 0.000 0.620 63 A CB -0.328 18.675 19.000 0.006 0.000 0.819 63 A HN 0.348 nan 8.150 nan 0.000 0.442 64 K N -0.582 119.819 120.400 0.002 0.000 2.103 64 K HA -0.045 4.259 4.320 -0.028 0.000 0.207 64 K C 1.343 177.937 176.600 -0.010 0.000 1.048 64 K CA 1.369 57.654 56.287 -0.004 0.000 0.930 64 K CB -0.281 32.218 32.500 -0.002 0.000 0.716 64 K HN 0.446 nan 8.250 nan 0.000 0.444 65 L N 0.483 121.702 121.223 -0.007 0.000 2.607 65 L HA 0.037 4.361 4.340 -0.028 0.000 0.228 65 L C -0.531 176.334 176.870 -0.008 0.000 1.123 65 L CA -0.103 54.730 54.840 -0.011 0.000 0.890 65 L CB 0.114 42.169 42.059 -0.007 0.000 1.103 65 L HN 0.156 nan 8.230 nan 0.000 0.468 66 D N 0.975 121.372 120.400 -0.004 0.000 2.699 66 D HA -0.164 4.459 4.640 -0.028 0.000 0.239 66 D C -0.097 176.202 176.300 -0.001 0.000 1.136 66 D CA 0.824 54.822 54.000 -0.003 0.000 0.668 66 D CB -1.196 39.600 40.800 -0.005 0.000 1.060 66 D HN 0.201 nan 8.370 nan 0.000 0.429 67 L N 0.362 121.585 121.223 0.001 0.000 2.439 67 L HA 0.278 4.601 4.340 -0.028 0.000 0.261 67 L C 1.356 178.228 176.870 0.003 0.000 1.153 67 L CA -0.690 54.152 54.840 0.003 0.000 0.808 67 L CB 0.530 42.593 42.059 0.006 0.000 1.126 67 L HN 0.024 nan 8.230 nan 0.000 0.460 68 D N -0.400 120.002 120.400 0.003 0.000 2.423 68 D HA 0.048 4.672 4.640 -0.028 0.000 0.255 68 D C 0.543 176.846 176.300 0.004 0.000 1.174 68 D CA -0.463 53.538 54.000 0.003 0.000 1.008 68 D CB 0.682 41.483 40.800 0.002 0.000 1.101 68 D HN 0.328 nan 8.370 nan 0.000 0.516 69 E N -0.331 119.872 120.200 0.004 0.000 2.107 69 E HA -0.115 4.219 4.350 -0.028 0.000 0.191 69 E C 1.231 177.834 176.600 0.005 0.000 0.982 69 E CA 0.900 57.303 56.400 0.005 0.000 0.809 69 E CB -0.177 29.525 29.700 0.004 0.000 0.756 69 E HN 0.492 nan 8.360 nan 0.000 0.459 70 D N 0.274 120.676 120.400 0.004 0.000 2.144 70 D HA -0.068 4.556 4.640 -0.028 0.000 0.199 70 D C 1.971 178.274 176.300 0.004 0.000 0.984 70 D CA 0.898 54.900 54.000 0.004 0.000 0.834 70 D CB -0.189 40.613 40.800 0.003 0.000 0.955 70 D HN -0.014 nan 8.370 nan 0.000 0.465 71 S N 0.140 115.843 115.700 0.005 0.000 2.383 71 S HA -0.034 4.420 4.470 -0.028 0.000 0.227 71 S C 2.168 176.772 174.600 0.007 0.000 1.026 71 S CA 0.340 58.544 58.200 0.005 0.000 0.981 71 S CB -0.063 63.140 63.200 0.005 0.000 0.818 71 S HN 0.265 nan 8.310 nan 0.000 0.472 72 I N 1.102 121.677 120.570 0.008 0.000 2.226 72 I HA -0.180 3.973 4.170 -0.028 0.000 0.245 72 I C 2.296 178.420 176.117 0.011 0.000 1.100 72 I CA 0.781 62.088 61.300 0.011 0.000 1.374 72 I CB -0.297 37.709 38.000 0.011 0.000 1.057 72 I HN 0.236 nan 8.210 nan 0.000 0.413 73 L N 0.710 121.938 121.223 0.009 0.000 2.046 73 L HA -0.189 4.134 4.340 -0.028 0.000 0.208 73 L C 2.282 179.157 176.870 0.008 0.000 1.077 73 L CA 1.856 56.701 54.840 0.009 0.000 0.747 73 L CB -0.483 41.580 42.059 0.007 0.000 0.896 73 L HN 0.137 nan 8.230 nan 0.000 0.432 74 L N -1.378 119.848 121.223 0.006 0.000 2.093 74 L HA -0.219 4.105 4.340 -0.028 0.000 0.208 74 L C 2.433 179.305 176.870 0.003 0.000 1.085 74 L CA 0.971 55.814 54.840 0.004 0.000 0.755 74 L CB -0.473 41.587 42.059 0.002 0.000 0.904 74 L HN 0.290 nan 8.230 nan 0.000 0.435 75 L N -0.835 120.391 121.223 0.005 0.000 2.265 75 L HA -0.162 4.161 4.340 -0.028 0.000 0.215 75 L C 1.346 178.222 176.870 0.011 0.000 1.117 75 L CA 0.698 55.541 54.840 0.004 0.000 0.782 75 L CB -0.325 41.740 42.059 0.010 0.000 0.914 75 L HN 0.385 nan 8.230 nan 0.000 0.441 79 P HA 0.271 nan 4.420 nan 0.000 0.279 79 P C -0.511 176.780 177.300 -0.015 0.000 1.252 79 P CA -0.646 62.444 63.100 -0.016 0.000 0.811 79 P CB 1.565 33.247 31.700 -0.031 0.000 1.035 80 L N 3.093 124.307 121.223 -0.015 0.000 2.363 80 L HA 0.200 4.523 4.340 -0.028 0.000 0.286 80 L C 0.488 177.345 176.870 -0.021 0.000 1.106 80 L CA 0.021 54.852 54.840 -0.015 0.000 0.859 80 L CB -0.910 41.142 42.059 -0.012 0.000 1.223 80 L HN 0.398 nan 8.230 nan 0.000 0.446 81 R N 3.331 123.817 120.500 -0.023 0.000 2.560 81 R HA 0.649 4.973 4.340 -0.028 0.000 0.270 81 R C 0.017 176.300 176.300 -0.029 0.000 1.074 81 R CA -0.053 56.029 56.100 -0.031 0.000 1.140 81 R CB 1.047 31.327 30.300 -0.033 0.000 1.073 81 R HN 0.862 nan 8.270 nan 0.000 0.527 82 G N 0.305 109.085 108.800 -0.034 0.000 2.486 82 G HA2 -0.095 3.848 3.960 -0.028 0.000 0.220 82 G HA3 -0.095 3.848 3.960 -0.028 0.000 0.220 82 G C 0.110 174.992 174.900 -0.030 0.000 1.313 82 G CA -0.477 44.605 45.100 -0.030 0.000 1.187 82 G HN 0.837 nan 8.290 nan 0.000 0.599 83 C N 1.277 120.556 119.300 -0.035 0.000 2.673 83 C HA 0.596 5.039 4.460 -0.028 0.000 0.264 83 C C 1.218 176.193 174.990 -0.025 0.000 1.304 83 C CA -0.499 58.498 59.018 -0.034 0.000 1.727 83 C CB -1.239 26.473 27.740 -0.046 0.000 1.932 83 C HN 0.579 nan 8.230 nan 0.000 0.563 84 I N 2.686 123.242 120.570 -0.023 0.000 2.395 84 I HA 0.188 4.342 4.170 -0.028 0.000 0.289 84 I C 1.322 177.428 176.117 -0.019 0.000 1.023 84 I CA 0.215 61.504 61.300 -0.019 0.000 1.350 84 I CB 0.923 38.909 38.000 -0.024 0.000 1.409 84 I HN 0.154 nan 8.210 nan 0.000 0.507 85 D N 3.782 124.172 120.400 -0.015 0.000 2.104 85 D HA -0.232 4.392 4.640 -0.028 0.000 0.194 85 D C 0.621 176.911 176.300 -0.017 0.000 0.994 85 D CA 1.693 55.684 54.000 -0.014 0.000 0.830 85 D CB 0.253 41.047 40.800 -0.010 0.000 0.959 85 D HN 0.569 nan 8.370 nan 0.000 0.452 86 D N -1.680 118.707 120.400 -0.023 0.000 2.846 86 D HA 0.256 4.880 4.640 -0.028 0.000 0.279 86 D C 0.107 176.384 176.300 -0.039 0.000 1.222 86 D CA -0.295 53.690 54.000 -0.025 0.000 0.769 86 D CB -0.203 40.584 40.800 -0.022 0.000 1.299 86 D HN 0.184 nan 8.370 nan 0.000 0.537 87 R N -0.307 120.168 120.500 -0.041 0.000 1.680 87 R HA -0.199 4.124 4.340 -0.028 0.000 0.092 87 R C 0.083 176.314 176.300 -0.115 0.000 0.930 87 R CA 1.604 57.672 56.100 -0.053 0.000 1.943 87 R CB -1.140 29.137 30.300 -0.038 0.000 0.490 87 R HN 0.302 nan 8.270 nan 0.000 0.707 88 I N 2.529 123.005 120.570 -0.157 0.000 2.404 88 I HA 0.339 4.492 4.170 -0.028 0.000 0.293 88 I C -2.104 173.927 176.117 -0.144 0.000 0.992 88 I CA -2.878 58.235 61.300 -0.311 0.000 1.149 88 I CB 0.924 38.727 38.000 -0.329 0.000 1.315 88 I HN -0.043 nan 8.210 nan 0.000 0.446 89 P HA 0.173 nan 4.420 nan 0.000 0.269 89 P C 0.860 178.213 177.300 0.089 0.000 1.209 89 P CA -0.061 63.059 63.100 0.032 0.000 0.776 89 P CB 0.531 32.288 31.700 0.094 0.000 0.876 90 T N -2.344 112.236 114.554 0.045 0.000 3.044 90 T HA 0.021 4.355 4.350 -0.028 0.000 0.255 90 T C 0.500 175.223 174.700 0.039 0.000 1.073 90 T CA 0.176 62.286 62.100 0.016 0.000 1.125 90 T CB -0.576 68.288 68.868 -0.007 0.000 0.908 90 T HN 0.352 nan 8.240 nan 0.000 0.480 91 D N 2.644 123.087 120.400 0.071 0.000 2.390 91 D HA 0.234 4.858 4.640 -0.028 0.000 0.249 91 D C -1.564 174.812 176.300 0.127 0.000 1.144 91 D CA -1.969 52.078 54.000 0.078 0.000 0.880 91 D CB 1.438 42.284 40.800 0.077 0.000 1.182 91 D HN -0.048 nan 8.370 nan 0.000 0.451 92 P HA -0.085 nan 4.420 nan 0.000 0.215 92 P C 0.123 177.525 177.300 0.171 0.000 1.153 92 P CA 0.977 64.156 63.100 0.132 0.000 0.853 92 P CB 0.009 31.753 31.700 0.072 0.000 0.788 96 R N 0.685 121.236 120.500 0.085 0.000 2.127 96 R HA -0.062 4.261 4.340 -0.028 0.000 0.238 96 R C 1.552 177.674 176.300 -0.297 0.000 1.134 96 R CA 1.800 57.821 56.100 -0.133 0.000 0.975 96 R CB -1.134 29.029 30.300 -0.229 0.000 0.865 96 R HN 0.409 nan 8.270 nan 0.000 0.447 97 F N -0.791 119.146 119.950 -0.022 0.000 2.206 97 F HA -0.145 4.367 4.527 -0.026 0.000 0.298 97 F C 2.322 178.082 175.800 -0.067 0.000 1.090 97 F CA 0.854 58.839 58.000 -0.026 0.000 1.323 97 F CB -0.755 38.247 39.000 0.004 0.000 1.028 97 F HN 0.006 nan 8.300 nan 0.000 0.492 98 Y N 1.249 121.491 120.300 -0.098 0.000 2.181 98 Y HA -0.136 4.401 4.550 -0.022 0.000 0.288 98 Y C 1.584 177.297 175.900 -0.312 0.000 1.146 98 Y CA 1.183 59.141 58.100 -0.238 0.000 1.164 98 Y CB -0.534 37.706 38.460 -0.367 0.000 0.982 98 Y HN 0.100 nan 8.280 nan 0.000 0.515 102 Q N 0.204 119.778 119.800 -0.377 0.000 2.124 102 Q HA -0.014 4.310 4.340 -0.028 0.000 0.202 102 Q C 1.938 177.828 176.000 -0.184 0.000 0.977 102 Q CA 2.150 57.781 55.803 -0.287 0.000 0.850 102 Q CB 0.059 28.619 28.738 -0.296 0.000 0.901 102 Q HN 0.520 nan 8.270 nan 0.000 0.429 103 V N -1.085 118.720 119.914 -0.181 0.000 2.379 103 V HA -0.157 3.946 4.120 -0.028 0.000 0.243 103 V C 1.115 176.981 176.094 -0.379 0.000 1.035 103 V CA 1.366 63.494 62.300 -0.287 0.000 1.035 103 V CB -0.329 31.297 31.823 -0.329 0.000 0.673 103 V HN 0.249 nan 8.190 nan 0.000 0.457 104 Y N 0.320 120.575 120.300 -0.076 0.000 2.531 104 Y HA 0.412 4.962 4.550 0.000 0.000 0.249 104 Y C 2.108 177.974 175.900 -0.058 0.000 1.168 104 Y CA 0.203 58.270 58.100 -0.055 0.000 1.226 104 Y CB 0.030 38.463 38.460 -0.045 0.000 1.177 104 Y HN 0.177 nan 8.280 nan 0.000 0.527 105 G N 0.044 108.858 108.800 0.024 0.000 2.408 105 G HA2 -0.267 3.677 3.960 -0.028 0.000 0.217 105 G HA3 -0.267 3.677 3.960 -0.028 0.000 0.217 105 G C 1.772 176.673 174.900 0.002 0.000 1.150 105 G CA 1.707 46.807 45.100 -0.000 0.000 0.776 105 G HN 0.419 nan 8.290 nan 0.000 0.542 106 T N -1.743 112.808 114.554 -0.005 0.000 2.951 106 T HA -0.066 4.268 4.350 -0.028 0.000 0.268 106 T C 2.290 177.002 174.700 0.020 0.000 1.073 106 T CA 1.878 63.980 62.100 0.003 0.000 1.134 106 T CB -0.527 68.339 68.868 -0.004 0.000 0.884 106 T HN 0.136 nan 8.240 nan 0.000 0.479 107 T N 2.258 116.840 114.554 0.047 0.000 2.777 107 T HA 0.173 4.506 4.350 -0.028 0.000 0.266 107 T C 1.883 176.619 174.700 0.060 0.000 1.040 107 T CA 0.902 63.051 62.100 0.081 0.000 1.141 107 T CB -0.458 68.522 68.868 0.186 0.000 0.868 107 T HN 0.281 nan 8.240 nan 0.000 0.444 108 L N 0.810 122.065 121.223 0.053 0.000 2.012 108 L HA -0.129 4.194 4.340 -0.028 0.000 0.210 108 L C 2.697 179.533 176.870 -0.057 0.000 1.073 108 L CA 1.472 56.316 54.840 0.006 0.000 0.748 108 L CB -0.481 41.579 42.059 0.002 0.000 0.891 108 L HN 0.213 nan 8.230 nan 0.000 0.431 109 K N 0.276 120.631 120.400 -0.076 0.000 2.020 109 K HA -0.246 4.058 4.320 -0.028 0.000 0.212 109 K C 2.122 178.594 176.600 -0.214 0.000 1.050 109 K CA 1.699 57.875 56.287 -0.186 0.000 0.929 109 K CB -0.164 32.296 32.500 -0.067 0.000 0.714 109 K HN 0.283 nan 8.250 nan 0.000 0.443 110 A N 1.147 123.943 122.820 -0.039 0.000 1.902 110 A HA -0.103 4.201 4.320 -0.028 0.000 0.217 110 A C 2.125 179.723 177.584 0.024 0.000 1.181 110 A CA 1.310 53.366 52.037 0.032 0.000 0.623 110 A CB -0.543 18.486 19.000 0.049 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 L N -0.617 120.612 121.223 0.011 0.000 2.217 111 L HA -0.090 4.233 4.340 -0.028 0.000 0.211 111 L C 2.421 179.324 176.870 0.057 0.000 1.107 111 L CA 0.514 55.372 54.840 0.030 0.000 0.783 111 L CB -0.456 41.623 42.059 0.033 0.000 0.919 111 L HN 0.231 nan 8.230 nan 0.000 0.442 112 V N -0.589 119.329 119.914 0.006 0.000 2.307 112 V HA -0.278 3.825 4.120 -0.028 0.000 0.245 112 V C 2.546 178.701 176.094 0.102 0.000 1.045 112 V CA 1.608 63.944 62.300 0.060 0.000 1.024 112 V CB -0.680 31.049 31.823 -0.158 0.000 0.651 112 V HN 0.446 nan 8.190 nan 0.000 0.449 113 H N -0.140 118.988 119.070 0.098 0.000 2.387 113 H HA -0.151 4.387 4.556 -0.029 0.000 0.299 113 H C 2.311 177.664 175.328 0.042 0.000 1.090 113 H CA 1.858 57.951 56.048 0.076 0.000 1.332 113 H CB -0.138 29.662 29.762 0.063 0.000 1.386 113 H HN 0.600 nan 8.280 nan 0.000 0.516 114 E N 1.177 121.456 120.200 0.131 0.000 2.072 114 E HA -0.116 4.218 4.350 -0.028 0.000 0.191 114 E C 1.791 178.376 176.600 -0.026 0.000 0.985 114 E CA 0.900 57.329 56.400 0.048 0.000 0.801 114 E CB 0.218 29.936 29.700 0.030 0.000 0.750 114 E HN 0.323 nan 8.360 nan 0.000 0.452 115 K N -1.152 119.210 120.400 -0.065 0.000 2.186 115 K HA -0.002 4.301 4.320 -0.028 0.000 0.202 115 K C 1.376 177.644 176.600 -0.555 0.000 1.052 115 K CA 0.888 56.988 56.287 -0.312 0.000 0.965 115 K CB 0.185 32.435 32.500 -0.417 0.000 0.746 115 K HN 0.153 nan 8.250 nan 0.000 0.457 116 F N -0.773 119.014 119.950 -0.271 0.000 2.549 116 F HA 0.275 4.784 4.527 -0.030 0.000 0.275 116 F C 1.119 176.656 175.800 -0.439 0.000 0.990 116 F CA 0.356 58.003 58.000 -0.588 0.000 1.274 116 F CB 0.922 39.190 39.000 -1.221 0.000 1.064 116 F HN 0.082 nan 8.300 nan 0.000 0.715 117 G N -0.139 108.684 108.800 0.037 0.000 2.315 117 G HA2 -0.000 3.943 3.960 -0.028 0.000 0.296 117 G HA3 -0.000 3.943 3.960 -0.028 0.000 0.296 117 G C -1.876 173.246 174.900 0.371 0.000 1.289 117 G CA -0.932 44.291 45.100 0.205 0.000 0.996 117 G HN -0.033 nan 8.290 nan 0.000 0.487 118 D N 0.492 121.037 120.400 0.241 0.000 2.414 118 D HA 0.586 5.210 4.640 -0.028 0.000 0.242 118 D C 0.929 177.430 176.300 0.334 0.000 1.129 118 D CA 2.237 56.324 54.000 0.144 0.000 0.885 118 D CB 0.906 41.708 40.800 0.003 0.000 1.198 118 D HN 1.866 nan 8.370 nan 0.000 0.437 119 G N 1.229 110.226 108.800 0.329 0.000 2.270 119 G HA2 0.141 4.085 3.960 -0.028 0.000 0.268 119 G HA3 0.141 4.085 3.960 -0.028 0.000 0.268 119 G C -0.914 174.143 174.900 0.263 0.000 1.312 119 G CA -0.207 45.032 45.100 0.232 0.000 1.050 119 G HN 0.823 nan 8.290 nan 0.000 0.474 120 I N -2.437 118.218 120.570 0.142 0.000 3.042 120 I HA 0.809 4.963 4.170 -0.028 0.000 0.310 120 I C -0.674 175.473 176.117 0.049 0.000 1.117 120 I CA -1.598 59.747 61.300 0.075 0.000 1.003 120 I CB 2.131 40.138 38.000 0.011 0.000 1.228 120 I HN 0.429 nan 8.210 nan 0.000 0.443 121 I N 2.457 123.005 120.570 -0.037 0.000 2.315 121 I HA 0.239 4.392 4.170 -0.028 0.000 0.291 121 I C 0.705 176.795 176.117 -0.045 0.000 1.006 121 I CA 0.057 61.313 61.300 -0.072 0.000 1.265 121 I CB 1.209 39.137 38.000 -0.121 0.000 1.387 121 I HN 0.720 nan 8.210 nan 0.000 0.475 122 S N 4.381 120.071 115.700 -0.016 0.000 2.562 122 S HA 0.306 4.759 4.470 -0.028 0.000 0.281 122 S C 1.009 175.573 174.600 -0.060 0.000 1.333 122 S CA -0.079 58.108 58.200 -0.021 0.000 1.052 122 S CB 0.780 63.994 63.200 0.023 0.000 0.884 122 S HN 0.737 nan 8.310 nan 0.000 0.506 123 A N 4.970 127.686 122.820 -0.175 0.000 2.345 123 A HA 0.286 4.589 4.320 -0.028 0.000 0.225 123 A C 1.217 178.712 177.584 -0.149 0.000 1.243 123 A CA -0.074 51.720 52.037 -0.405 0.000 0.875 123 A CB -0.187 18.573 19.000 -0.399 0.000 0.929 123 A HN 0.756 nan 8.150 nan 0.000 0.502 124 I N -1.014 119.561 120.570 0.009 0.000 3.366 124 I HA 0.080 4.233 4.170 -0.028 0.000 0.267 124 I C 0.411 176.606 176.117 0.130 0.000 1.149 124 I CA 0.503 61.843 61.300 0.067 0.000 1.436 124 I CB -0.862 37.151 38.000 0.022 0.000 1.379 124 I HN 0.265 nan 8.210 nan 0.000 0.460 125 N N 2.168 120.934 118.700 0.110 0.000 2.605 125 N HA 0.085 4.809 4.740 -0.028 0.000 0.258 125 N C -1.526 174.098 175.510 0.190 0.000 1.156 125 N CA 0.127 53.241 53.050 0.107 0.000 1.008 125 N CB -0.418 38.103 38.487 0.056 0.000 1.354 125 N HN 0.027 nan 8.380 nan 0.000 0.509 126 F N 1.922 121.871 119.950 -0.003 0.000 2.654 126 F HA 0.411 4.921 4.527 -0.028 0.000 0.314 126 F C -1.479 174.327 175.800 0.009 0.000 1.116 126 F CA -0.750 57.250 58.000 -0.001 0.000 1.017 126 F CB 1.154 40.154 39.000 -0.002 0.000 1.285 126 F HN 0.028 nan 8.300 nan 0.000 0.448 127 K N 6.049 125.904 120.400 -0.909 0.000 2.426 127 K HA 0.784 5.087 4.320 -0.028 0.000 0.251 127 K C -1.879 174.132 176.600 -0.982 0.000 0.941 127 K CA -1.105 54.769 56.287 -0.688 0.000 0.808 127 K CB 3.234 35.537 32.500 -0.328 0.000 1.265 127 K HN 0.712 nan 8.250 nan 0.000 0.432 128 L N 0.572 121.487 121.223 -0.513 0.000 2.371 128 L HA 0.609 4.933 4.340 -0.028 0.000 0.262 128 L C -1.950 174.835 176.870 -0.141 0.000 1.006 128 L CA -0.214 54.441 54.840 -0.309 0.000 0.818 128 L CB 2.352 44.340 42.059 -0.118 0.000 1.354 128 L HN 0.867 nan 8.230 nan 0.000 0.415 129 D N 1.502 121.844 120.400 -0.096 0.000 2.661 129 D HA 0.575 5.198 4.640 -0.028 0.000 0.228 129 D C -1.731 174.553 176.300 -0.027 0.000 1.210 129 D CA -0.645 53.324 54.000 -0.053 0.000 0.826 129 D CB 2.350 43.120 40.800 -0.050 0.000 1.542 129 D HN 0.377 nan 8.370 nan 0.000 0.447 130 V N 1.268 121.174 119.914 -0.013 0.000 2.409 130 V HA 0.486 4.589 4.120 -0.028 0.000 0.291 130 V C -0.311 175.792 176.094 0.015 0.000 1.020 130 V CA -0.669 61.636 62.300 0.009 0.000 0.848 130 V CB 1.366 33.193 31.823 0.007 0.000 0.990 130 V HN 0.503 nan 8.190 nan 0.000 0.430 131 K N 3.316 123.729 120.400 0.022 0.000 2.318 131 K HA 0.558 4.861 4.320 -0.028 0.000 0.249 131 K C -0.839 175.777 176.600 0.027 0.000 0.942 131 K CA -0.993 55.306 56.287 0.020 0.000 0.808 131 K CB 3.062 35.570 32.500 0.013 0.000 1.189 131 K HN 0.567 nan 8.250 nan 0.000 0.428 132 K N 2.297 122.713 120.400 0.025 0.000 2.240 132 K HA 0.328 4.632 4.320 -0.028 0.000 0.271 132 K C -1.172 175.440 176.600 0.020 0.000 1.018 132 K CA -0.506 55.797 56.287 0.026 0.000 0.874 132 K CB 1.044 33.561 32.500 0.028 0.000 1.098 132 K HN 0.279 nan 8.250 nan 0.000 0.458 133 V N 3.270 123.195 119.914 0.018 0.000 2.604 133 V HA 0.500 4.603 4.120 -0.028 0.000 0.305 133 V C -0.094 176.007 176.094 0.013 0.000 1.043 133 V CA -1.161 61.147 62.300 0.014 0.000 0.888 133 V CB 1.494 33.324 31.823 0.011 0.000 0.995 133 V HN 0.996 nan 8.190 nan 0.000 0.429 134 A N 2.627 125.454 122.820 0.011 0.000 2.462 134 A HA 0.325 4.628 4.320 -0.028 0.000 0.243 134 A C 0.062 177.652 177.584 0.009 0.000 1.076 134 A CA 0.044 52.087 52.037 0.010 0.000 0.773 134 A CB 0.092 19.097 19.000 0.009 0.000 1.010 134 A HN 0.850 nan 8.150 nan 0.000 0.493 135 D N 2.458 122.863 120.400 0.009 0.000 2.249 135 D HA 0.314 4.937 4.640 -0.028 0.000 0.246 135 D C -1.545 174.759 176.300 0.006 0.000 1.114 135 D CA -1.807 52.198 54.000 0.007 0.000 0.854 135 D CB 1.403 42.207 40.800 0.007 0.000 1.132 135 D HN 0.188 nan 8.370 nan 0.000 0.461 136 P HA -0.055 nan 4.420 nan 0.000 0.223 136 P C 0.414 177.717 177.300 0.004 0.000 1.151 136 P CA 0.839 63.942 63.100 0.004 0.000 0.787 136 P CB 0.315 32.017 31.700 0.003 0.000 0.788 137 E N -0.308 119.895 120.200 0.005 0.000 2.511 137 E HA 0.301 4.634 4.350 -0.028 0.000 0.196 137 E C 0.709 177.312 176.600 0.005 0.000 1.066 137 E CA 0.134 56.537 56.400 0.005 0.000 0.871 137 E CB -0.215 29.488 29.700 0.005 0.000 0.863 137 E HN 0.208 nan 8.360 nan 0.000 0.520 138 G N -0.351 108.452 108.800 0.006 0.000 2.525 138 G HA2 0.262 4.205 3.960 -0.028 0.000 0.685 138 G HA3 0.262 4.205 3.960 -0.028 0.000 0.685 138 G C 0.140 175.045 174.900 0.008 0.000 1.285 138 G CA -0.653 44.451 45.100 0.007 0.000 0.849 138 G HN 0.554 nan 8.290 nan 0.000 0.653 139 G N 0.028 108.833 108.800 0.009 0.000 2.632 139 G HA2 0.307 4.250 3.960 -0.028 0.000 0.224 139 G HA3 0.307 4.250 3.960 -0.028 0.000 0.224 139 G C -0.320 174.587 174.900 0.012 0.000 1.341 139 G CA 0.694 45.801 45.100 0.011 0.000 0.880 139 G HN 1.555 nan 8.290 nan 0.000 0.566 140 E N -0.348 119.860 120.200 0.014 0.000 2.367 140 E HA 0.656 4.989 4.350 -0.028 0.000 0.273 140 E C -0.236 176.374 176.600 0.017 0.000 0.903 140 E CA -0.868 55.542 56.400 0.016 0.000 0.764 140 E CB 2.028 31.740 29.700 0.020 0.000 1.252 140 E HN 0.604 nan 8.360 nan 0.000 0.446 141 R N 0.571 121.082 120.500 0.018 0.000 2.750 141 R HA 0.723 5.046 4.340 -0.028 0.000 0.281 141 R C -1.153 175.163 176.300 0.027 0.000 0.972 141 R CA -1.026 55.085 56.100 0.019 0.000 0.912 141 R CB 2.028 32.336 30.300 0.013 0.000 1.187 141 R HN 0.469 nan 8.270 nan 0.000 0.464 142 A N 1.955 124.797 122.820 0.036 0.000 2.290 142 A HA 0.512 4.815 4.320 -0.028 0.000 0.310 142 A C -0.420 177.192 177.584 0.048 0.000 1.202 142 A CA -0.589 51.480 52.037 0.053 0.000 0.837 142 A CB 1.002 20.054 19.000 0.087 0.000 1.139 142 A HN 0.397 nan 8.150 nan 0.000 0.509 143 V N 4.618 124.557 119.914 0.042 0.000 2.313 143 V HA 0.305 4.409 4.120 -0.028 0.000 0.278 143 V C -0.404 175.716 176.094 0.043 0.000 1.017 143 V CA 0.010 62.331 62.300 0.035 0.000 0.823 143 V CB 0.579 32.413 31.823 0.018 0.000 1.010 143 V HN 0.722 nan 8.190 nan 0.000 0.443 144 I N 3.982 124.591 120.570 0.066 0.000 2.339 144 I HA 0.384 4.538 4.170 -0.028 0.000 0.290 144 I C 0.376 176.521 176.117 0.046 0.000 0.994 144 I CA 0.150 61.493 61.300 0.070 0.000 1.191 144 I CB 1.828 39.915 38.000 0.146 0.000 1.343 144 I HN 0.468 nan 8.210 nan 0.000 0.458 145 T N 7.531 122.092 114.554 0.011 0.000 2.758 145 T HA 0.536 4.870 4.350 -0.028 0.000 0.285 145 T C -0.155 174.525 174.700 -0.033 0.000 0.981 145 T CA -0.466 61.629 62.100 -0.008 0.000 0.965 145 T CB 0.528 69.378 68.868 -0.030 0.000 0.927 145 T HN 0.259 nan 8.240 nan 0.000 0.448 146 L N 3.796 125.031 121.223 0.020 0.000 2.272 146 L HA 0.550 4.873 4.340 -0.028 0.000 0.289 146 L C -0.073 176.804 176.870 0.012 0.000 1.032 146 L CA -0.759 54.127 54.840 0.076 0.000 0.810 146 L CB 0.860 43.085 42.059 0.277 0.000 1.205 146 L HN 0.528 nan 8.230 nan 0.000 0.422 147 D N 3.117 123.396 120.400 -0.203 0.000 2.421 147 D HA 0.511 5.135 4.640 -0.028 0.000 0.254 147 D C -0.414 175.859 176.300 -0.046 0.000 1.238 147 D CA -0.154 53.783 54.000 -0.104 0.000 0.919 147 D CB 1.740 42.445 40.800 -0.159 0.000 1.152 147 D HN 0.590 nan 8.370 nan 0.000 0.552 148 G N 1.986 110.863 108.800 0.129 0.000 2.481 148 G HA2 0.461 4.405 3.960 -0.028 0.000 0.315 148 G HA3 0.461 4.405 3.960 -0.028 0.000 0.315 148 G C -0.646 174.302 174.900 0.080 0.000 1.231 148 G CA -0.861 44.366 45.100 0.211 0.000 0.968 148 G HN 0.316 nan 8.290 nan 0.000 0.482 149 K N 0.323 120.770 120.400 0.079 0.000 2.350 149 K HA 0.235 4.538 4.320 -0.028 0.000 0.279 149 K C -0.636 175.982 176.600 0.030 0.000 1.027 149 K CA -0.509 55.811 56.287 0.055 0.000 0.969 149 K CB 0.296 32.821 32.500 0.041 0.000 0.954 149 K HN 0.428 nan 8.250 nan 0.000 0.474 150 Y N 5.334 125.568 120.300 -0.109 0.000 2.402 150 Y HA 0.318 4.852 4.550 -0.027 0.000 0.333 150 Y C -1.130 174.747 175.900 -0.038 0.000 1.076 150 Y CA -0.458 57.541 58.100 -0.168 0.000 1.299 150 Y CB 0.296 38.651 38.460 -0.174 0.000 1.197 150 Y HN 0.457 nan 8.280 nan 0.000 0.517 151 L N 10.005 130.928 121.223 -0.499 0.000 2.319 151 L HA 0.478 4.802 4.340 -0.028 0.000 0.281 151 L C -2.313 174.129 176.870 -0.714 0.000 1.005 151 L CA -2.119 52.413 54.840 -0.513 0.000 0.828 151 L CB 1.841 43.773 42.059 -0.213 0.000 1.227 151 L HN 0.548 nan 8.230 nan 0.000 0.415 152 P HA 0.159 nan 4.420 nan 0.000 0.277 152 P C -0.671 176.558 177.300 -0.118 0.000 1.240 152 P CA -0.346 62.504 63.100 -0.417 0.000 0.798 152 P CB 1.359 32.934 31.700 -0.208 0.000 0.979 153 T N 3.070 117.628 114.554 0.008 0.000 2.743 153 T HA 0.325 4.659 4.350 -0.028 0.000 0.292 153 T C -0.001 174.733 174.700 0.056 0.000 0.972 153 T CA -0.335 61.789 62.100 0.040 0.000 0.967 153 T CB 0.366 69.267 68.868 0.056 0.000 0.926 153 T HN 0.282 nan 8.240 nan 0.000 0.459 154 K N 3.067 123.506 120.400 0.065 0.000 2.395 154 K HA 0.598 4.902 4.320 -0.028 0.000 0.247 154 K C -2.401 174.251 176.600 0.087 0.000 0.973 154 K CA -1.989 54.337 56.287 0.066 0.000 0.828 154 K CB 1.121 33.659 32.500 0.063 0.000 1.272 154 K HN 0.325 nan 8.250 nan 0.000 0.439 155 P HA 0.067 nan 4.420 nan 0.000 0.269 155 P C -0.992 176.358 177.300 0.083 0.000 1.217 155 P CA -0.115 62.970 63.100 -0.025 0.000 0.783 155 P CB 0.242 31.909 31.700 -0.056 0.000 0.898 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574