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 3g67_1_A DATA FIRST_RESID 41 DATA SEQUENCE RIEEVKERFV NLNRLFQELV GDFQAKSDQL VSVIQDMEKI SENIMEELKK DATA SEQUENCE SGTNVDQIVE RVKEASSQIG ETLENIRSIE KLIQNIMRIA RETNILALNA DATA SEQUENCE TIEAARAGEA GKGFMIVANE VQNLSNETNE VTKQIVEKAR EILESSQRSL DATA SEQUENCE ENLEFMANLF ETVGKTLQNM VRFMENNVKL LQEVRNSLDT SKESLSEKSA DATA SEQUENCE EIDSATKVLE ETA 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 41 R HA 0.000 nan 4.340 nan 0.000 0.208 41 R C 0.000 176.285 176.300 -0.026 0.000 0.893 41 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 41 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 42 I N 2.532 123.081 120.570 -0.035 0.000 2.530 42 I HA -0.177 3.993 4.170 -0.000 0.000 0.257 42 I C 2.293 178.379 176.117 -0.052 0.000 1.179 42 I CA 1.289 62.556 61.300 -0.055 0.000 1.440 42 I CB -0.242 37.724 38.000 -0.057 0.000 1.087 42 I HN 0.246 nan 8.210 nan 0.000 0.440 43 E N 1.019 121.200 120.200 -0.031 0.000 2.046 43 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 43 E C 2.141 178.736 176.600 -0.008 0.000 0.982 43 E CA 1.459 57.847 56.400 -0.019 0.000 0.800 43 E CB -0.115 29.578 29.700 -0.011 0.000 0.756 43 E HN 0.758 nan 8.360 nan 0.000 0.449 44 E N 0.090 120.288 120.200 -0.003 0.000 2.160 44 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 44 E C 2.098 178.713 176.600 0.025 0.000 0.991 44 E CA 1.463 57.870 56.400 0.012 0.000 0.810 44 E CB -0.288 29.418 29.700 0.011 0.000 0.742 44 E HN 0.017 nan 8.360 nan 0.000 0.466 45 V N 1.319 121.235 119.914 0.002 0.000 2.407 45 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 45 V C 2.541 178.632 176.094 -0.004 0.000 1.041 45 V CA 1.937 64.238 62.300 0.001 0.000 1.040 45 V CB -0.558 31.212 31.823 -0.089 0.000 0.671 45 V HN 0.239 nan 8.190 nan 0.000 0.455 46 K N 0.102 120.470 120.400 -0.053 0.000 2.057 46 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 46 K C 2.137 178.772 176.600 0.059 0.000 1.049 46 K CA 1.796 58.061 56.287 -0.038 0.000 0.931 46 K CB -0.090 32.382 32.500 -0.048 0.000 0.714 46 K HN 0.530 nan 8.250 nan 0.000 0.440 47 E N -0.293 119.938 120.200 0.052 0.000 2.150 47 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 47 E C 2.071 178.728 176.600 0.095 0.000 0.985 47 E CA 0.651 57.089 56.400 0.063 0.000 0.814 47 E CB 0.100 29.825 29.700 0.041 0.000 0.752 47 E HN 0.125 nan 8.360 nan 0.000 0.466 48 R N 0.194 120.771 120.500 0.128 0.000 2.066 48 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 48 R C 1.865 178.282 176.300 0.194 0.000 1.131 48 R CA 1.285 57.475 56.100 0.151 0.000 0.955 48 R CB -0.399 30.011 30.300 0.183 0.000 0.851 48 R HN 0.072 nan 8.270 nan 0.000 0.432 49 F N -0.261 119.683 119.950 -0.009 0.000 2.102 49 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 49 F C 2.295 178.092 175.800 -0.006 0.000 1.105 49 F CA 1.236 59.226 58.000 -0.017 0.000 1.239 49 F CB -0.797 38.189 39.000 -0.024 0.000 0.991 49 F HN -0.164 nan 8.300 nan 0.000 0.474 50 V N 0.152 120.182 119.914 0.193 0.000 2.287 50 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 50 V C 2.432 178.568 176.094 0.071 0.000 1.053 50 V CA 2.154 64.519 62.300 0.108 0.000 1.027 50 V CB -0.726 31.147 31.823 0.083 0.000 0.646 50 V HN 0.380 nan 8.190 nan 0.000 0.447 51 N N 0.087 118.825 118.700 0.063 0.000 2.058 51 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 51 N C 1.845 177.374 175.510 0.031 0.000 1.037 51 N CA 1.622 54.698 53.050 0.043 0.000 0.848 51 N CB -0.236 38.275 38.487 0.039 0.000 1.021 51 N HN 0.406 nan 8.380 nan 0.000 0.422 52 L N 0.888 122.113 121.223 0.005 0.000 2.042 52 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 52 L C 2.225 179.098 176.870 0.005 0.000 1.076 52 L CA 1.275 56.097 54.840 -0.029 0.000 0.749 52 L CB -0.611 41.366 42.059 -0.137 0.000 0.893 52 L HN 0.250 nan 8.230 nan 0.000 0.432 53 N N 0.461 119.152 118.700 -0.016 0.000 2.069 53 N HA -0.255 4.485 4.740 -0.000 0.000 0.191 53 N C 1.969 177.554 175.510 0.126 0.000 1.031 53 N CA 1.520 54.594 53.050 0.039 0.000 0.852 53 N CB -0.123 38.380 38.487 0.027 0.000 1.018 53 N HN 0.101 nan 8.380 nan 0.000 0.423 54 R N 0.103 120.653 120.500 0.082 0.000 2.115 54 R HA -0.146 4.193 4.340 -0.000 0.000 0.239 54 R C 2.188 178.534 176.300 0.076 0.000 1.133 54 R CA 1.899 58.043 56.100 0.073 0.000 0.935 54 R CB -0.571 29.759 30.300 0.051 0.000 0.853 54 R HN 0.327 nan 8.270 nan 0.000 0.433 55 L N -0.189 121.077 121.223 0.072 0.000 2.042 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 55 L C 2.457 179.372 176.870 0.075 0.000 1.076 55 L CA 1.372 56.247 54.840 0.059 0.000 0.749 55 L CB -0.565 41.525 42.059 0.051 0.000 0.893 55 L HN 0.236 nan 8.230 nan 0.000 0.432 56 F N 0.649 120.583 119.950 -0.028 0.000 2.095 56 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 56 F C 2.741 178.533 175.800 -0.013 0.000 1.104 56 F CA 1.646 59.627 58.000 -0.031 0.000 1.232 56 F CB -0.209 38.759 39.000 -0.052 0.000 0.987 56 F HN 0.064 nan 8.300 nan 0.000 0.475 57 Q N 0.554 120.412 119.800 0.096 0.000 2.135 57 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 57 Q C 2.147 178.113 176.000 -0.057 0.000 0.981 57 Q CA 1.981 57.792 55.803 0.014 0.000 0.856 57 Q CB -0.654 28.138 28.738 0.089 0.000 0.902 57 Q HN 0.621 nan 8.270 nan 0.000 0.425 58 E N 0.021 120.202 120.200 -0.032 0.000 2.077 58 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 58 E C 1.991 178.552 176.600 -0.065 0.000 0.989 58 E CA 0.558 56.939 56.400 -0.033 0.000 0.800 58 E CB 0.052 29.745 29.700 -0.012 0.000 0.746 58 E HN 0.143 nan 8.360 nan 0.000 0.452 59 L N 0.476 121.627 121.223 -0.120 0.000 2.005 59 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 59 L C 2.472 179.258 176.870 -0.140 0.000 1.072 59 L CA 1.227 55.983 54.840 -0.139 0.000 0.744 59 L CB -1.228 40.711 42.059 -0.200 0.000 0.895 59 L HN 0.077 nan 8.230 nan 0.000 0.433 60 V N 0.335 120.089 119.914 -0.266 0.000 2.252 60 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 60 V C 2.679 178.768 176.094 -0.008 0.000 1.056 60 V CA 1.986 64.184 62.300 -0.170 0.000 1.022 60 V CB -1.375 30.291 31.823 -0.261 0.000 0.641 60 V HN 0.573 nan 8.190 nan 0.000 0.445 61 G N -0.666 108.113 108.800 -0.034 0.000 2.469 61 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.219 61 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.219 61 G C 1.308 176.206 174.900 -0.004 0.000 1.150 61 G CA 1.385 46.479 45.100 -0.009 0.000 0.763 61 G HN 0.614 nan 8.290 nan 0.000 0.561 62 D N -0.741 119.658 120.400 -0.002 0.000 2.117 62 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 62 D C 2.021 178.329 176.300 0.013 0.000 0.987 62 D CA 0.808 54.807 54.000 -0.000 0.000 0.829 62 D CB -0.268 40.533 40.800 0.002 0.000 0.961 62 D HN 0.271 nan 8.370 nan 0.000 0.460 63 F N 0.691 120.598 119.950 -0.072 0.000 2.171 63 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 63 F C 2.147 177.919 175.800 -0.047 0.000 1.090 63 F CA 1.107 59.070 58.000 -0.061 0.000 1.293 63 F CB -0.039 38.915 39.000 -0.076 0.000 1.013 63 F HN -0.041 nan 8.300 nan 0.000 0.486 64 Q N 0.572 120.310 119.800 -0.103 0.000 2.119 64 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 64 Q C 2.532 178.413 176.000 -0.198 0.000 0.972 64 Q CA 1.310 57.011 55.803 -0.169 0.000 0.847 64 Q CB -0.803 27.923 28.738 -0.021 0.000 0.903 64 Q HN 0.574 nan 8.270 nan 0.000 0.433 65 A N 1.474 124.210 122.820 -0.140 0.000 1.855 65 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 65 A C 2.175 179.667 177.584 -0.153 0.000 1.191 65 A CA 1.899 53.868 52.037 -0.114 0.000 0.613 65 A CB -0.371 18.587 19.000 -0.071 0.000 0.829 65 A HN 0.194 nan 8.150 nan 0.000 0.442 66 K N 0.167 120.456 120.400 -0.185 0.000 2.097 66 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 66 K C 2.252 178.687 176.600 -0.275 0.000 1.049 66 K CA 1.767 57.940 56.287 -0.189 0.000 0.933 66 K CB -0.583 31.826 32.500 -0.152 0.000 0.717 66 K HN 0.335 nan 8.250 nan 0.000 0.442 67 S N 0.353 115.761 115.700 -0.487 0.000 2.359 67 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 67 S C 1.349 175.791 174.600 -0.264 0.000 1.035 67 S CA 1.831 59.717 58.200 -0.524 0.000 1.018 67 S CB -0.539 62.166 63.200 -0.826 0.000 0.876 67 S HN 0.423 nan 8.310 nan 0.000 0.448 68 D N 0.655 120.930 120.400 -0.209 0.000 2.117 68 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 68 D C 2.087 178.329 176.300 -0.097 0.000 0.987 68 D CA 1.039 54.965 54.000 -0.124 0.000 0.829 68 D CB -0.373 40.368 40.800 -0.098 0.000 0.961 68 D HN 0.539 nan 8.370 nan 0.000 0.460 69 Q N -0.278 119.461 119.800 -0.102 0.000 2.079 69 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 69 Q C 2.246 178.206 176.000 -0.067 0.000 0.974 69 Q CA 0.722 56.480 55.803 -0.074 0.000 0.840 69 Q CB -0.007 28.689 28.738 -0.069 0.000 0.898 69 Q HN 0.283 nan 8.270 nan 0.000 0.430 70 L N -0.461 120.712 121.223 -0.083 0.000 2.046 70 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 70 L C 2.371 179.210 176.870 -0.051 0.000 1.077 70 L CA 0.730 55.532 54.840 -0.063 0.000 0.747 70 L CB -0.417 41.598 42.059 -0.073 0.000 0.896 70 L HN 0.117 nan 8.230 nan 0.000 0.432 71 V N -0.020 119.857 119.914 -0.062 0.000 2.392 71 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 71 V C 2.742 178.814 176.094 -0.036 0.000 1.059 71 V CA 2.054 64.326 62.300 -0.046 0.000 1.051 71 V CB -0.530 31.262 31.823 -0.051 0.000 0.658 71 V HN 0.676 nan 8.190 nan 0.000 0.455 72 S N -0.497 115.180 115.700 -0.039 0.000 2.383 72 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 72 S C 1.895 176.480 174.600 -0.024 0.000 1.026 72 S CA 1.636 59.818 58.200 -0.030 0.000 0.981 72 S CB -0.368 62.813 63.200 -0.031 0.000 0.818 72 S HN 0.333 nan 8.310 nan 0.000 0.472 73 V N 1.988 121.888 119.914 -0.025 0.000 2.379 73 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 73 V C 2.476 178.561 176.094 -0.014 0.000 1.044 73 V CA 1.503 63.792 62.300 -0.018 0.000 1.036 73 V CB -0.740 31.073 31.823 -0.017 0.000 0.664 73 V HN 0.474 nan 8.190 nan 0.000 0.453 74 I N -0.027 120.533 120.570 -0.017 0.000 2.127 74 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 74 I C 2.762 178.870 176.117 -0.015 0.000 1.075 74 I CA 1.882 63.173 61.300 -0.015 0.000 1.334 74 I CB -0.495 37.495 38.000 -0.017 0.000 1.040 74 I HN 0.371 nan 8.210 nan 0.000 0.405 75 Q N 0.155 119.945 119.800 -0.017 0.000 2.112 75 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 75 Q C 1.831 177.823 176.000 -0.013 0.000 0.987 75 Q CA 2.309 58.103 55.803 -0.015 0.000 0.858 75 Q CB -0.317 28.412 28.738 -0.016 0.000 0.905 75 Q HN 0.516 nan 8.270 nan 0.000 0.420 76 D N -0.115 120.278 120.400 -0.012 0.000 2.144 76 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 76 D C 1.760 178.056 176.300 -0.007 0.000 0.978 76 D CA 0.853 54.848 54.000 -0.009 0.000 0.833 76 D CB 0.105 40.899 40.800 -0.009 0.000 0.961 76 D HN 0.031 nan 8.370 nan 0.000 0.470 77 M N 0.445 120.041 119.600 -0.006 0.000 2.229 77 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 77 M C 1.623 177.918 176.300 -0.007 0.000 1.063 77 M CA 1.356 56.654 55.300 -0.003 0.000 1.114 77 M CB -0.108 32.491 32.600 -0.001 0.000 1.387 77 M HN 0.044 nan 8.290 nan 0.000 0.420 78 E N -0.983 119.210 120.200 -0.013 0.000 2.150 78 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 78 E C 1.864 178.456 176.600 -0.014 0.000 0.985 78 E CA 1.035 57.425 56.400 -0.018 0.000 0.814 78 E CB -0.080 29.609 29.700 -0.019 0.000 0.752 78 E HN 0.254 nan 8.360 nan 0.000 0.466 79 K N 0.988 121.382 120.400 -0.010 0.000 2.076 79 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 79 K C 1.832 178.429 176.600 -0.004 0.000 1.051 79 K CA 0.779 57.062 56.287 -0.007 0.000 0.949 79 K CB -0.103 32.393 32.500 -0.007 0.000 0.726 79 K HN -0.013 nan 8.250 nan 0.000 0.443 80 I N 0.929 121.498 120.570 -0.002 0.000 2.226 80 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 80 I C 2.310 178.430 176.117 0.005 0.000 1.100 80 I CA 1.457 62.759 61.300 0.003 0.000 1.374 80 I CB -1.296 36.708 38.000 0.006 0.000 1.057 80 I HN 0.288 nan 8.210 nan 0.000 0.413 81 S N 0.281 115.981 115.700 0.002 0.000 2.370 81 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 81 S C 2.026 176.625 174.600 -0.003 0.000 1.033 81 S CA 1.924 60.124 58.200 -0.000 0.000 1.011 81 S CB -0.188 63.002 63.200 -0.017 0.000 0.852 81 S HN 0.469 nan 8.310 nan 0.000 0.457 82 E N 0.497 120.693 120.200 -0.007 0.000 2.058 82 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 82 E C 1.878 178.478 176.600 -0.001 0.000 0.997 82 E CA 1.505 57.901 56.400 -0.006 0.000 0.801 82 E CB -0.117 29.578 29.700 -0.008 0.000 0.746 82 E HN 0.507 nan 8.360 nan 0.000 0.450 83 N N 0.333 119.034 118.700 0.001 0.000 2.188 83 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 83 N C 1.901 177.416 175.510 0.008 0.000 1.018 83 N CA 1.002 54.055 53.050 0.004 0.000 0.858 83 N CB -0.164 38.325 38.487 0.004 0.000 0.989 83 N HN 0.290 nan 8.380 nan 0.000 0.426 84 I N 0.692 121.269 120.570 0.012 0.000 2.394 84 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 84 I C 2.187 178.316 176.117 0.020 0.000 1.136 84 I CA 0.704 62.015 61.300 0.019 0.000 1.425 84 I CB -0.138 37.879 38.000 0.028 0.000 1.079 84 I HN 0.078 nan 8.210 nan 0.000 0.425 85 M N 0.002 119.610 119.600 0.014 0.000 2.175 85 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 85 M C 2.052 178.358 176.300 0.010 0.000 1.063 85 M CA 1.779 57.087 55.300 0.013 0.000 1.119 85 M CB -0.309 32.293 32.600 0.003 0.000 1.377 85 M HN 0.170 nan 8.290 nan 0.000 0.415 86 E N 0.103 120.307 120.200 0.007 0.000 2.107 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 86 E C 1.805 178.409 176.600 0.007 0.000 0.982 86 E CA 0.966 57.369 56.400 0.005 0.000 0.809 86 E CB 0.104 29.806 29.700 0.003 0.000 0.756 86 E HN 0.507 nan 8.360 nan 0.000 0.459 87 E N 0.410 120.616 120.200 0.010 0.000 2.072 87 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 87 E C 2.138 178.746 176.600 0.014 0.000 0.985 87 E CA 0.626 57.032 56.400 0.011 0.000 0.801 87 E CB 0.005 29.713 29.700 0.013 0.000 0.750 87 E HN 0.225 nan 8.360 nan 0.000 0.452 88 L N 1.011 122.245 121.223 0.018 0.000 2.012 88 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 88 L C 2.387 179.267 176.870 0.017 0.000 1.073 88 L CA 1.406 56.259 54.840 0.022 0.000 0.748 88 L CB -0.301 41.776 42.059 0.029 0.000 0.891 88 L HN 0.042 nan 8.230 nan 0.000 0.431 89 K N -0.489 119.918 120.400 0.013 0.000 2.097 89 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 89 K C 2.229 178.832 176.600 0.005 0.000 1.050 89 K CA 0.778 57.070 56.287 0.009 0.000 0.938 89 K CB -0.045 32.459 32.500 0.006 0.000 0.718 89 K HN 0.040 nan 8.250 nan 0.000 0.442 90 K N 0.882 121.285 120.400 0.004 0.000 2.097 90 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 90 K C 1.968 178.567 176.600 -0.001 0.000 1.050 90 K CA 1.252 57.539 56.287 0.000 0.000 0.938 90 K CB -0.011 32.489 32.500 0.000 0.000 0.718 90 K HN -0.039 nan 8.250 nan 0.000 0.442 91 S N -0.112 115.591 115.700 0.005 0.000 2.402 91 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 91 S C 1.868 176.472 174.600 0.006 0.000 1.021 91 S CA 1.120 59.325 58.200 0.008 0.000 0.974 91 S CB -0.218 62.993 63.200 0.017 0.000 0.800 91 S HN 0.560 nan 8.310 nan 0.000 0.484 92 G N 1.911 110.715 108.800 0.007 0.000 2.404 92 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.215 92 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.215 92 G C 1.651 176.548 174.900 -0.006 0.000 1.174 92 G CA 1.586 46.690 45.100 0.006 0.000 0.780 92 G HN 0.622 nan 8.290 nan 0.000 0.537 93 T N -1.231 113.317 114.554 -0.010 0.000 2.867 93 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 93 T C 1.978 176.658 174.700 -0.032 0.000 1.057 93 T CA 1.400 63.489 62.100 -0.018 0.000 1.136 93 T CB -0.426 68.433 68.868 -0.015 0.000 0.874 93 T HN 0.376 nan 8.240 nan 0.000 0.466 94 N N 0.728 119.410 118.700 -0.031 0.000 2.142 94 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 94 N C 1.817 177.277 175.510 -0.084 0.000 1.023 94 N CA 1.158 54.179 53.050 -0.048 0.000 0.852 94 N CB -0.181 38.288 38.487 -0.031 0.000 0.998 94 N HN 0.201 nan 8.380 nan 0.000 0.424 95 V N 1.725 121.601 119.914 -0.064 0.000 2.427 95 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 95 V C 1.516 177.542 176.094 -0.115 0.000 1.051 95 V CA 1.548 63.793 62.300 -0.091 0.000 1.048 95 V CB -0.398 31.427 31.823 0.002 0.000 0.666 95 V HN 0.253 nan 8.190 nan 0.000 0.456 96 D N -0.362 119.997 120.400 -0.068 0.000 2.117 96 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 96 D C 2.327 178.577 176.300 -0.083 0.000 0.987 96 D CA 1.193 55.157 54.000 -0.058 0.000 0.829 96 D CB -0.163 40.617 40.800 -0.034 0.000 0.961 96 D HN 0.526 nan 8.370 nan 0.000 0.460 97 Q N 0.068 119.813 119.800 -0.092 0.000 2.084 97 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 97 Q C 2.507 178.419 176.000 -0.147 0.000 0.978 97 Q CA 0.714 56.459 55.803 -0.096 0.000 0.844 97 Q CB 0.016 28.704 28.738 -0.083 0.000 0.898 97 Q HN 0.355 nan 8.270 nan 0.000 0.426 98 I N 0.131 120.560 120.570 -0.234 0.000 2.286 98 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 98 I C 2.209 178.107 176.117 -0.366 0.000 1.115 98 I CA 0.714 61.774 61.300 -0.400 0.000 1.392 98 I CB -0.232 37.325 38.000 -0.739 0.000 1.065 98 I HN 0.026 nan 8.210 nan 0.000 0.418 99 V N 0.634 120.395 119.914 -0.255 0.000 2.343 99 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 99 V C 2.475 178.524 176.094 -0.076 0.000 1.051 99 V CA 1.730 63.958 62.300 -0.121 0.000 1.036 99 V CB -0.586 31.207 31.823 -0.050 0.000 0.654 99 V HN 0.401 nan 8.190 nan 0.000 0.451 100 E N -0.172 119.982 120.200 -0.078 0.000 2.150 100 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 100 E C 2.408 178.978 176.600 -0.050 0.000 0.985 100 E CA 0.646 57.016 56.400 -0.050 0.000 0.814 100 E CB -0.283 29.391 29.700 -0.044 0.000 0.752 100 E HN 0.438 nan 8.360 nan 0.000 0.466 101 R N 0.608 121.061 120.500 -0.078 0.000 2.090 101 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 101 R C 2.523 178.799 176.300 -0.040 0.000 1.110 101 R CA 1.081 57.143 56.100 -0.064 0.000 0.973 101 R CB -1.093 29.154 30.300 -0.088 0.000 0.869 101 R HN 0.265 nan 8.270 nan 0.000 0.440 102 V N -0.642 119.247 119.914 -0.043 0.000 2.626 102 V HA -0.120 4.000 4.120 -0.000 0.000 0.252 102 V C 1.973 178.080 176.094 0.022 0.000 1.067 102 V CA 1.329 63.638 62.300 0.015 0.000 1.081 102 V CB -0.452 31.412 31.823 0.069 0.000 0.686 102 V HN 0.099 nan 8.190 nan 0.000 0.468 103 K N 0.546 120.951 120.400 0.008 0.000 2.057 103 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 103 K C 2.294 178.899 176.600 0.008 0.000 1.050 103 K CA 1.754 58.048 56.287 0.012 0.000 0.935 103 K CB -0.179 32.324 32.500 0.005 0.000 0.715 103 K HN 0.729 nan 8.250 nan 0.000 0.439 104 E N 1.098 121.297 120.200 -0.001 0.000 2.051 104 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 104 E C 1.969 178.572 176.600 0.005 0.000 0.991 104 E CA 1.049 57.448 56.400 -0.001 0.000 0.799 104 E CB -0.053 29.642 29.700 -0.008 0.000 0.748 104 E HN 0.267 nan 8.360 nan 0.000 0.449 105 A N 0.518 123.343 122.820 0.008 0.000 1.940 105 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 105 A C 2.360 179.957 177.584 0.021 0.000 1.176 105 A CA 1.869 53.916 52.037 0.016 0.000 0.631 105 A CB -0.548 18.467 19.000 0.024 0.000 0.814 105 A HN 0.296 nan 8.150 nan 0.000 0.446 106 S N -0.701 115.013 115.700 0.023 0.000 2.383 106 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 106 S C 2.294 176.904 174.600 0.018 0.000 1.026 106 S CA 1.303 59.518 58.200 0.025 0.000 0.981 106 S CB -0.277 62.940 63.200 0.029 0.000 0.818 106 S HN 0.718 nan 8.310 nan 0.000 0.472 107 S N 1.360 117.069 115.700 0.014 0.000 2.383 107 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 107 S C 1.924 176.530 174.600 0.010 0.000 1.026 107 S CA 1.139 59.345 58.200 0.010 0.000 0.981 107 S CB -0.302 62.903 63.200 0.007 0.000 0.818 107 S HN 0.547 nan 8.310 nan 0.000 0.472 108 Q N 0.130 119.936 119.800 0.010 0.000 2.124 108 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 108 Q C 2.086 178.092 176.000 0.011 0.000 0.977 108 Q CA 1.314 57.122 55.803 0.009 0.000 0.850 108 Q CB -0.231 28.512 28.738 0.009 0.000 0.901 108 Q HN 0.519 nan 8.270 nan 0.000 0.429 109 I N 0.295 120.874 120.570 0.014 0.000 2.353 109 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 109 I C 2.325 178.450 176.117 0.012 0.000 1.119 109 I CA 1.432 62.741 61.300 0.014 0.000 1.417 109 I CB -1.605 36.406 38.000 0.018 0.000 1.078 109 I HN 0.224 nan 8.210 nan 0.000 0.421 110 G N 0.309 109.116 108.800 0.012 0.000 2.422 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 110 G C 1.655 176.560 174.900 0.008 0.000 1.146 110 G CA 0.571 45.677 45.100 0.010 0.000 0.769 110 G HN 0.429 nan 8.290 nan 0.000 0.547 111 E N -0.410 119.795 120.200 0.008 0.000 2.152 111 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 111 E C 2.530 179.134 176.600 0.006 0.000 0.983 111 E CA 1.124 57.527 56.400 0.006 0.000 0.818 111 E CB 0.043 29.747 29.700 0.006 0.000 0.758 111 E HN 0.330 nan 8.360 nan 0.000 0.467 112 T N 0.863 115.422 114.554 0.007 0.000 2.821 112 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 112 T C 1.540 176.244 174.700 0.007 0.000 1.046 112 T CA 0.453 62.557 62.100 0.007 0.000 1.139 112 T CB -0.063 68.810 68.868 0.008 0.000 0.871 112 T HN 0.048 nan 8.240 nan 0.000 0.454 113 L N 1.448 122.675 121.223 0.007 0.000 2.046 113 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 113 L C 2.497 179.371 176.870 0.006 0.000 1.077 113 L CA 1.667 56.511 54.840 0.007 0.000 0.747 113 L CB -0.773 41.291 42.059 0.008 0.000 0.896 113 L HN 0.287 nan 8.230 nan 0.000 0.432 114 E N -0.647 119.556 120.200 0.005 0.000 2.028 114 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 114 E C 1.846 178.448 176.600 0.004 0.000 0.988 114 E CA 1.070 57.473 56.400 0.005 0.000 0.799 114 E CB 0.064 29.766 29.700 0.005 0.000 0.755 114 E HN 0.507 nan 8.360 nan 0.000 0.447 115 N N 1.013 119.715 118.700 0.004 0.000 2.069 115 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 115 N C 1.979 177.492 175.510 0.004 0.000 1.031 115 N CA 0.874 53.927 53.050 0.004 0.000 0.852 115 N CB -0.434 38.055 38.487 0.004 0.000 1.018 115 N HN 0.201 nan 8.380 nan 0.000 0.423 116 I N 1.342 121.915 120.570 0.004 0.000 2.454 116 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 116 I C 2.131 178.251 176.117 0.004 0.000 1.156 116 I CA 1.017 62.319 61.300 0.004 0.000 1.433 116 I CB -0.022 37.981 38.000 0.005 0.000 1.082 116 I HN -0.036 nan 8.210 nan 0.000 0.432 117 R N -0.940 119.562 120.500 0.004 0.000 2.119 117 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 117 R C 2.528 178.830 176.300 0.003 0.000 1.088 117 R CA 1.185 57.287 56.100 0.003 0.000 0.984 117 R CB -0.320 29.982 30.300 0.004 0.000 0.884 117 R HN 0.337 nan 8.270 nan 0.000 0.447 118 S N 0.187 115.889 115.700 0.003 0.000 2.387 118 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 118 S C 1.833 176.435 174.600 0.003 0.000 1.026 118 S CA 0.797 58.999 58.200 0.003 0.000 0.972 118 S CB -0.057 63.145 63.200 0.003 0.000 0.814 118 S HN 0.240 nan 8.310 nan 0.000 0.477 119 I N 1.240 121.812 120.570 0.003 0.000 2.286 119 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 119 I C 2.515 178.634 176.117 0.003 0.000 1.115 119 I CA 1.377 62.678 61.300 0.003 0.000 1.392 119 I CB -0.367 37.635 38.000 0.003 0.000 1.065 119 I HN 0.406 nan 8.210 nan 0.000 0.418 120 E N 0.716 120.918 120.200 0.003 0.000 2.150 120 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 120 E C 2.122 178.724 176.600 0.002 0.000 0.985 120 E CA 0.900 57.301 56.400 0.003 0.000 0.814 120 E CB -0.009 29.692 29.700 0.003 0.000 0.752 120 E HN 0.372 nan 8.360 nan 0.000 0.466 121 K N 1.105 121.507 120.400 0.002 0.000 2.057 121 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 121 K C 2.082 178.683 176.600 0.002 0.000 1.050 121 K CA 0.834 57.123 56.287 0.002 0.000 0.935 121 K CB 0.016 32.518 32.500 0.002 0.000 0.715 121 K HN 0.068 nan 8.250 nan 0.000 0.439 122 L N 0.934 122.159 121.223 0.002 0.000 2.056 122 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 122 L C 2.476 179.348 176.870 0.002 0.000 1.078 122 L CA 0.514 55.355 54.840 0.002 0.000 0.749 122 L CB -0.387 41.673 42.059 0.002 0.000 0.901 122 L HN 0.239 nan 8.230 nan 0.000 0.433 123 I N 0.101 120.673 120.570 0.002 0.000 2.286 123 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 123 I C 2.561 178.680 176.117 0.002 0.000 1.115 123 I CA 1.590 62.892 61.300 0.002 0.000 1.392 123 I CB -0.831 37.171 38.000 0.003 0.000 1.065 123 I HN 0.425 nan 8.210 nan 0.000 0.418 124 Q N -0.099 119.702 119.800 0.002 0.000 2.124 124 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 124 Q C 1.971 177.973 176.000 0.002 0.000 0.977 124 Q CA 1.813 57.618 55.803 0.002 0.000 0.850 124 Q CB -0.241 28.499 28.738 0.002 0.000 0.901 124 Q HN 0.535 nan 8.270 nan 0.000 0.429 125 N N 0.415 119.116 118.700 0.002 0.000 2.084 125 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 125 N C 1.601 177.112 175.510 0.002 0.000 1.030 125 N CA 0.937 53.988 53.050 0.002 0.000 0.849 125 N CB 0.040 38.529 38.487 0.002 0.000 1.012 125 N HN 0.144 nan 8.380 nan 0.000 0.423 126 I N 0.021 120.593 120.570 0.003 0.000 2.286 126 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 126 I C 2.226 178.345 176.117 0.003 0.000 1.115 126 I CA 0.926 62.227 61.300 0.003 0.000 1.392 126 I CB -0.151 37.851 38.000 0.003 0.000 1.065 126 I HN 0.311 nan 8.210 nan 0.000 0.418 127 M N 0.286 119.888 119.600 0.003 0.000 2.159 127 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 127 M C 2.462 178.764 176.300 0.002 0.000 1.063 127 M CA 1.657 56.958 55.300 0.003 0.000 1.110 127 M CB -0.214 32.388 32.600 0.002 0.000 1.374 127 M HN 0.180 nan 8.290 nan 0.000 0.411 128 R N 0.506 121.007 120.500 0.002 0.000 2.090 128 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 128 R C 1.758 178.060 176.300 0.002 0.000 1.110 128 R CA 1.508 57.609 56.100 0.002 0.000 0.973 128 R CB -0.754 29.547 30.300 0.002 0.000 0.869 128 R HN 0.353 nan 8.270 nan 0.000 0.440 129 I N 1.703 122.275 120.570 0.003 0.000 2.315 129 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 129 I C 2.684 178.803 176.117 0.004 0.000 1.117 129 I CA 1.262 62.564 61.300 0.003 0.000 1.404 129 I CB -0.392 37.609 38.000 0.003 0.000 1.071 129 I HN 0.352 nan 8.210 nan 0.000 0.419 130 A N 0.842 123.664 122.820 0.004 0.000 1.969 130 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 130 A C 2.381 179.967 177.584 0.004 0.000 1.169 130 A CA 1.185 53.224 52.037 0.004 0.000 0.635 130 A CB -0.422 18.581 19.000 0.004 0.000 0.810 130 A HN 0.310 nan 8.150 nan 0.000 0.445 131 R N -0.745 119.757 120.500 0.003 0.000 2.062 131 R HA -0.094 4.245 4.340 -0.000 0.000 0.229 131 R C 2.247 178.548 176.300 0.003 0.000 1.128 131 R CA 1.424 57.526 56.100 0.003 0.000 0.960 131 R CB -0.292 30.009 30.300 0.003 0.000 0.855 131 R HN 0.721 nan 8.270 nan 0.000 0.432 132 E N -0.043 120.159 120.200 0.003 0.000 2.153 132 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 132 E C 1.158 177.760 176.600 0.003 0.000 0.988 132 E CA 1.496 57.898 56.400 0.003 0.000 0.811 132 E CB 0.207 29.908 29.700 0.002 0.000 0.746 132 E HN 0.233 nan 8.360 nan 0.000 0.466 133 T N -0.117 114.440 114.554 0.004 0.000 2.978 133 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 133 T C 1.536 176.240 174.700 0.007 0.000 1.063 133 T CA 1.026 63.130 62.100 0.006 0.000 1.140 133 T CB -0.267 68.605 68.868 0.007 0.000 0.886 133 T HN 0.241 nan 8.240 nan 0.000 0.470 134 N N 1.647 120.351 118.700 0.006 0.000 2.106 134 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 134 N C 1.937 177.450 175.510 0.006 0.000 1.029 134 N CA 1.257 54.310 53.050 0.006 0.000 0.848 134 N CB -0.338 38.152 38.487 0.005 0.000 1.007 134 N HN 0.560 nan 8.380 nan 0.000 0.423 135 I N -1.423 119.150 120.570 0.004 0.000 2.394 135 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 135 I C 1.673 177.792 176.117 0.003 0.000 1.136 135 I CA 1.117 62.419 61.300 0.004 0.000 1.425 135 I CB -0.303 37.698 38.000 0.002 0.000 1.079 135 I HN 0.136 nan 8.210 nan 0.000 0.425 136 L N 1.435 122.661 121.223 0.004 0.000 2.056 136 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 136 L C 3.069 179.943 176.870 0.006 0.000 1.078 136 L CA 1.395 56.237 54.840 0.003 0.000 0.749 136 L CB -0.689 41.372 42.059 0.004 0.000 0.901 136 L HN 0.394 nan 8.230 nan 0.000 0.433 137 A N -0.366 122.460 122.820 0.010 0.000 1.930 137 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 137 A C 2.154 179.746 177.584 0.014 0.000 1.175 137 A CA 1.340 53.386 52.037 0.015 0.000 0.627 137 A CB -0.529 18.480 19.000 0.015 0.000 0.815 137 A HN 0.311 nan 8.150 nan 0.000 0.443 138 L N 0.464 121.693 121.223 0.010 0.000 2.027 138 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 138 L C 1.569 178.443 176.870 0.007 0.000 1.074 138 L CA 1.967 56.812 54.840 0.009 0.000 0.745 138 L CB -0.856 41.207 42.059 0.006 0.000 0.898 138 L HN 0.323 nan 8.230 nan 0.000 0.433 139 N N -0.238 118.464 118.700 0.003 0.000 2.520 139 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 139 N C 1.625 177.133 175.510 -0.003 0.000 1.068 139 N CA 1.010 54.059 53.050 -0.001 0.000 0.911 139 N CB -0.027 38.457 38.487 -0.004 0.000 0.961 139 N HN 0.522 nan 8.380 nan 0.000 0.446 140 A N 0.649 123.471 122.820 0.003 0.000 1.878 140 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 140 A C 2.385 179.979 177.584 0.016 0.000 1.192 140 A CA 1.771 53.811 52.037 0.005 0.000 0.619 140 A CB -1.032 17.978 19.000 0.017 0.000 0.837 140 A HN 0.413 nan 8.150 nan 0.000 0.446 141 T N -0.615 113.953 114.554 0.024 0.000 2.720 141 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 141 T C 1.847 176.560 174.700 0.022 0.000 1.037 141 T CA 1.590 63.708 62.100 0.031 0.000 1.144 141 T CB -0.724 68.159 68.868 0.025 0.000 0.864 141 T HN 0.314 nan 8.240 nan 0.000 0.444 142 I N 1.352 121.929 120.570 0.012 0.000 2.127 142 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 142 I C 3.087 179.205 176.117 0.001 0.000 1.075 142 I CA 1.688 62.992 61.300 0.006 0.000 1.334 142 I CB -0.440 37.561 38.000 0.002 0.000 1.040 142 I HN 0.229 nan 8.210 nan 0.000 0.405 143 E N 0.832 121.027 120.200 -0.008 0.000 2.160 143 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 143 E C 2.256 178.842 176.600 -0.024 0.000 0.991 143 E CA 1.461 57.847 56.400 -0.024 0.000 0.810 143 E CB -0.220 29.454 29.700 -0.044 0.000 0.742 143 E HN 0.541 nan 8.360 nan 0.000 0.466 144 A N 1.356 124.176 122.820 -0.001 0.000 1.897 144 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 144 A C 2.408 180.018 177.584 0.044 0.000 1.181 144 A CA 1.659 53.717 52.037 0.036 0.000 0.620 144 A CB -0.486 18.575 19.000 0.101 0.000 0.821 144 A HN 0.253 nan 8.150 nan 0.000 0.443 145 A N -0.281 122.559 122.820 0.033 0.000 2.070 145 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 145 A C 2.160 179.755 177.584 0.018 0.000 1.159 145 A CA 1.359 53.413 52.037 0.027 0.000 0.656 145 A CB -0.387 18.625 19.000 0.021 0.000 0.800 145 A HN 0.547 nan 8.150 nan 0.000 0.453 146 R N -1.002 119.504 120.500 0.010 0.000 2.246 146 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 146 R C 2.201 178.503 176.300 0.003 0.000 0.984 146 R CA 0.714 56.816 56.100 0.003 0.000 1.015 146 R CB -0.160 30.137 30.300 -0.004 0.000 0.930 146 R HN 0.473 nan 8.270 nan 0.000 0.475 147 A N 1.127 123.951 122.820 0.006 0.000 1.929 147 A HA 0.247 4.567 4.320 -0.000 0.000 0.216 147 A C 1.157 178.756 177.584 0.024 0.000 1.176 147 A CA 1.435 53.477 52.037 0.007 0.000 0.628 147 A CB -0.079 18.922 19.000 0.003 0.000 0.816 147 A HN 0.445 nan 8.150 nan 0.000 0.444 148 G N -0.768 108.052 108.800 0.033 0.000 2.297 148 G HA2 0.005 3.965 3.960 -0.000 0.000 0.209 148 G HA3 0.005 3.965 3.960 -0.000 0.000 0.209 148 G C 0.447 175.374 174.900 0.045 0.000 1.267 148 G CA 0.524 45.645 45.100 0.034 0.000 1.127 148 G HN 0.519 nan 8.290 nan 0.000 0.498 149 E N 0.774 120.998 120.200 0.039 0.000 2.204 149 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 149 E C 2.360 178.993 176.600 0.054 0.000 0.989 149 E CA 2.251 58.674 56.400 0.037 0.000 0.824 149 E CB -0.840 28.874 29.700 0.025 0.000 0.756 149 E HN 1.468 nan 8.360 nan 0.000 0.477 150 A N 1.188 124.053 122.820 0.075 0.000 2.121 150 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 150 A C 2.309 180.025 177.584 0.220 0.000 1.154 150 A CA 1.280 53.387 52.037 0.118 0.000 0.679 150 A CB -0.849 18.225 19.000 0.123 0.000 0.795 150 A HN 0.414 nan 8.150 nan 0.000 0.458 151 G N -1.092 107.829 108.800 0.202 0.000 3.042 151 G HA2 0.042 4.002 3.960 -0.000 0.000 0.212 151 G HA3 0.042 4.002 3.960 -0.000 0.000 0.212 151 G C 1.351 176.367 174.900 0.193 0.000 1.166 151 G CA 0.136 45.417 45.100 0.301 0.000 0.767 151 G HN 0.275 nan 8.290 nan 0.000 0.546 152 K N 1.103 121.556 120.400 0.088 0.000 2.032 152 K HA -0.082 4.237 4.320 -0.000 0.000 0.209 152 K C 2.611 179.206 176.600 -0.009 0.000 1.048 152 K CA 1.390 57.697 56.287 0.032 0.000 0.927 152 K CB -0.840 31.664 32.500 0.006 0.000 0.712 152 K HN 0.276 nan 8.250 nan 0.000 0.441 153 G N -0.017 108.724 108.800 -0.098 0.000 2.402 153 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 153 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 153 G C 1.437 176.219 174.900 -0.197 0.000 1.162 153 G CA 0.272 45.244 45.100 -0.213 0.000 0.777 153 G HN 0.213 nan 8.290 nan 0.000 0.539 154 F N -0.025 119.926 119.950 0.000 0.000 2.451 154 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 154 F C 2.514 178.314 175.800 0.000 0.000 1.101 154 F CA 1.069 59.069 58.000 0.000 0.000 1.436 154 F CB -0.078 38.922 39.000 0.000 0.000 1.074 154 F HN 0.148 nan 8.300 nan 0.000 0.553 155 M N 0.024 119.714 119.600 0.149 0.000 2.193 155 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 155 M C 1.975 178.306 176.300 0.050 0.000 1.071 155 M CA 1.684 57.036 55.300 0.087 0.000 1.140 155 M CB -0.315 32.324 32.600 0.064 0.000 1.369 155 M HN -0.013 nan 8.290 nan 0.000 0.423 156 I N -0.457 120.127 120.570 0.025 0.000 2.163 156 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 156 I C 2.516 178.640 176.117 0.012 0.000 1.085 156 I CA 1.329 62.633 61.300 0.006 0.000 1.347 156 I CB -1.387 36.601 38.000 -0.020 0.000 1.044 156 I HN 0.260 nan 8.210 nan 0.000 0.408 157 V N 1.117 121.042 119.914 0.019 0.000 2.427 157 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 157 V C 2.640 178.758 176.094 0.040 0.000 1.051 157 V CA 1.918 64.235 62.300 0.028 0.000 1.048 157 V CB -0.372 31.476 31.823 0.041 0.000 0.666 157 V HN 0.419 nan 8.190 nan 0.000 0.456 158 A N 0.038 122.891 122.820 0.055 0.000 1.930 158 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 158 A C 2.002 179.604 177.584 0.031 0.000 1.175 158 A CA 1.760 53.825 52.037 0.047 0.000 0.627 158 A CB -0.678 18.355 19.000 0.056 0.000 0.815 158 A HN 0.660 nan 8.150 nan 0.000 0.443 159 N N -0.242 118.474 118.700 0.027 0.000 2.142 159 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 159 N C 1.744 177.263 175.510 0.014 0.000 1.023 159 N CA 1.580 54.641 53.050 0.018 0.000 0.852 159 N CB -0.275 38.221 38.487 0.015 0.000 0.998 159 N HN 0.605 nan 8.380 nan 0.000 0.424 160 E N 1.242 121.450 120.200 0.014 0.000 2.072 160 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 160 E C 1.908 178.515 176.600 0.012 0.000 0.985 160 E CA 0.616 57.022 56.400 0.010 0.000 0.801 160 E CB -0.258 29.446 29.700 0.008 0.000 0.750 160 E HN 0.017 nan 8.360 nan 0.000 0.452 161 V N 1.188 121.111 119.914 0.016 0.000 2.392 161 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 161 V C 2.403 178.505 176.094 0.013 0.000 1.059 161 V CA 2.178 64.487 62.300 0.015 0.000 1.051 161 V CB -0.626 31.209 31.823 0.020 0.000 0.658 161 V HN 0.354 nan 8.190 nan 0.000 0.455 162 Q N -0.083 119.725 119.800 0.013 0.000 2.002 162 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 162 Q C 2.272 178.277 176.000 0.008 0.000 0.988 162 Q CA 1.796 57.606 55.803 0.011 0.000 0.843 162 Q CB -0.402 28.342 28.738 0.011 0.000 0.908 162 Q HN 0.598 nan 8.270 nan 0.000 0.420 163 N N 0.869 119.574 118.700 0.008 0.000 2.094 163 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 163 N C 1.867 177.381 175.510 0.006 0.000 1.023 163 N CA 1.078 54.132 53.050 0.006 0.000 0.857 163 N CB -0.400 38.090 38.487 0.006 0.000 1.013 163 N HN 0.187 nan 8.380 nan 0.000 0.426 164 L N 0.310 121.536 121.223 0.007 0.000 2.046 164 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 164 L C 2.210 179.084 176.870 0.006 0.000 1.077 164 L CA 0.949 55.792 54.840 0.006 0.000 0.747 164 L CB -0.397 41.666 42.059 0.007 0.000 0.896 164 L HN 0.117 nan 8.230 nan 0.000 0.432 165 S N -0.363 115.341 115.700 0.007 0.000 2.368 165 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 165 S C 1.807 176.410 174.600 0.005 0.000 1.030 165 S CA 1.351 59.555 58.200 0.006 0.000 0.999 165 S CB -0.448 62.756 63.200 0.006 0.000 0.844 165 S HN 0.447 nan 8.310 nan 0.000 0.459 166 N N 0.870 119.573 118.700 0.005 0.000 2.223 166 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 166 N C 1.796 177.308 175.510 0.004 0.000 1.016 166 N CA 1.091 54.143 53.050 0.004 0.000 0.863 166 N CB -0.051 38.438 38.487 0.004 0.000 0.983 166 N HN 0.337 nan 8.380 nan 0.000 0.429 167 E N 0.218 120.420 120.200 0.004 0.000 2.047 167 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 167 E C 1.692 178.294 176.600 0.003 0.000 0.987 167 E CA 1.579 57.981 56.400 0.003 0.000 0.799 167 E CB -0.469 29.233 29.700 0.004 0.000 0.752 167 E HN 0.198 nan 8.360 nan 0.000 0.449 168 T N 1.214 115.770 114.554 0.004 0.000 2.720 168 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 168 T C 1.571 176.273 174.700 0.003 0.000 1.037 168 T CA 1.312 63.414 62.100 0.004 0.000 1.144 168 T CB -0.382 68.488 68.868 0.004 0.000 0.864 168 T HN 0.172 nan 8.240 nan 0.000 0.444 169 N N 1.209 119.911 118.700 0.003 0.000 2.104 169 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 169 N C 2.029 177.541 175.510 0.003 0.000 1.024 169 N CA 1.756 54.807 53.050 0.003 0.000 0.853 169 N CB -0.289 38.200 38.487 0.003 0.000 1.008 169 N HN 0.724 nan 8.380 nan 0.000 0.424 170 E N 0.490 120.692 120.200 0.003 0.000 2.046 170 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 170 E C 1.931 178.532 176.600 0.002 0.000 0.982 170 E CA 0.970 57.372 56.400 0.002 0.000 0.800 170 E CB -0.724 28.977 29.700 0.002 0.000 0.756 170 E HN -0.022 nan 8.360 nan 0.000 0.449 171 V N 1.319 121.234 119.914 0.002 0.000 2.332 171 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 171 V C 2.393 178.489 176.094 0.002 0.000 1.055 171 V CA 2.278 64.580 62.300 0.002 0.000 1.038 171 V CB -1.031 30.794 31.823 0.003 0.000 0.651 171 V HN 0.456 nan 8.190 nan 0.000 0.450 172 T N -0.663 113.892 114.554 0.003 0.000 2.759 172 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 172 T C 1.939 176.641 174.700 0.002 0.000 1.042 172 T CA 1.450 63.552 62.100 0.003 0.000 1.140 172 T CB -0.216 68.654 68.868 0.003 0.000 0.864 172 T HN 0.473 nan 8.240 nan 0.000 0.455 173 K N 0.702 121.104 120.400 0.002 0.000 2.097 173 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 173 K C 2.591 179.193 176.600 0.002 0.000 1.050 173 K CA 1.025 57.314 56.287 0.002 0.000 0.938 173 K CB -0.075 32.426 32.500 0.002 0.000 0.718 173 K HN 0.455 nan 8.250 nan 0.000 0.442 174 Q N 0.397 120.198 119.800 0.002 0.000 2.119 174 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 174 Q C 2.125 178.127 176.000 0.002 0.000 0.972 174 Q CA 1.020 56.825 55.803 0.002 0.000 0.847 174 Q CB -0.019 28.721 28.738 0.002 0.000 0.903 174 Q HN 0.335 nan 8.270 nan 0.000 0.433 175 I N 0.042 120.614 120.570 0.002 0.000 2.252 175 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 175 I C 2.206 178.325 176.117 0.003 0.000 1.102 175 I CA 0.764 62.066 61.300 0.003 0.000 1.385 175 I CB -0.224 37.777 38.000 0.003 0.000 1.064 175 I HN 0.035 nan 8.210 nan 0.000 0.414 176 V N 0.916 120.831 119.914 0.002 0.000 2.287 176 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 176 V C 2.557 178.652 176.094 0.002 0.000 1.053 176 V CA 2.258 64.559 62.300 0.002 0.000 1.027 176 V CB -0.618 31.206 31.823 0.002 0.000 0.646 176 V HN 0.445 nan 8.190 nan 0.000 0.447 177 E N 0.501 120.703 120.200 0.002 0.000 2.085 177 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 177 E C 2.154 178.756 176.600 0.003 0.000 0.994 177 E CA 1.480 57.882 56.400 0.002 0.000 0.801 177 E CB -0.166 29.535 29.700 0.002 0.000 0.743 177 E HN 0.381 nan 8.360 nan 0.000 0.453 178 K N 0.023 120.424 120.400 0.003 0.000 2.062 178 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 178 K C 2.112 178.714 176.600 0.004 0.000 1.051 178 K CA 1.091 57.380 56.287 0.003 0.000 0.941 178 K CB -0.600 31.902 32.500 0.003 0.000 0.719 178 K HN 0.233 nan 8.250 nan 0.000 0.440 179 A N 2.138 124.960 122.820 0.003 0.000 2.019 179 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 179 A C 2.208 179.794 177.584 0.004 0.000 1.164 179 A CA 1.792 53.831 52.037 0.004 0.000 0.644 179 A CB -0.402 18.600 19.000 0.003 0.000 0.805 179 A HN 0.445 nan 8.150 nan 0.000 0.449 180 R N -0.193 120.309 120.500 0.003 0.000 2.093 180 R HA 0.024 4.364 4.340 -0.000 0.000 0.224 180 R C 1.621 177.923 176.300 0.004 0.000 1.101 180 R CA 1.459 57.561 56.100 0.003 0.000 0.979 180 R CB -0.526 29.776 30.300 0.002 0.000 0.877 180 R HN 0.493 nan 8.270 nan 0.000 0.441 181 E N 0.759 120.961 120.200 0.004 0.000 2.204 181 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 181 E C 1.914 178.517 176.600 0.005 0.000 0.990 181 E CA 1.242 57.644 56.400 0.004 0.000 0.821 181 E CB -0.064 29.638 29.700 0.004 0.000 0.750 181 E HN 0.480 nan 8.360 nan 0.000 0.477 182 I N 0.564 121.137 120.570 0.005 0.000 2.353 182 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 182 I C 2.176 178.297 176.117 0.007 0.000 1.119 182 I CA 0.666 61.970 61.300 0.006 0.000 1.417 182 I CB -0.074 37.929 38.000 0.006 0.000 1.078 182 I HN 0.094 nan 8.210 nan 0.000 0.421 183 L N 0.545 121.771 121.223 0.006 0.000 2.017 183 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 183 L C 2.632 179.506 176.870 0.006 0.000 1.073 183 L CA 1.576 56.419 54.840 0.006 0.000 0.745 183 L CB -0.607 41.455 42.059 0.005 0.000 0.894 183 L HN 0.251 nan 8.230 nan 0.000 0.432 184 E N -0.526 119.677 120.200 0.005 0.000 2.085 184 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 184 E C 2.308 178.912 176.600 0.007 0.000 0.994 184 E CA 1.611 58.014 56.400 0.005 0.000 0.801 184 E CB 0.006 29.709 29.700 0.004 0.000 0.743 184 E HN 0.362 nan 8.360 nan 0.000 0.453 185 S N -0.586 115.118 115.700 0.008 0.000 2.357 185 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 185 S C 2.139 176.747 174.600 0.013 0.000 1.031 185 S CA 1.410 59.616 58.200 0.010 0.000 0.982 185 S CB -0.250 62.956 63.200 0.010 0.000 0.853 185 S HN 0.282 nan 8.310 nan 0.000 0.458 186 S N 1.238 116.945 115.700 0.012 0.000 2.365 186 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 186 S C 2.007 176.616 174.600 0.015 0.000 1.039 186 S CA 1.665 59.873 58.200 0.014 0.000 1.033 186 S CB -0.564 62.643 63.200 0.012 0.000 0.887 186 S HN 0.683 nan 8.310 nan 0.000 0.447 187 Q N 0.901 120.708 119.800 0.012 0.000 2.079 187 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 187 Q C 2.372 178.381 176.000 0.014 0.000 0.974 187 Q CA 1.101 56.911 55.803 0.012 0.000 0.840 187 Q CB -0.107 28.636 28.738 0.007 0.000 0.898 187 Q HN 0.429 nan 8.270 nan 0.000 0.430 188 R N 0.157 120.665 120.500 0.014 0.000 2.096 188 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 188 R C 2.474 178.789 176.300 0.025 0.000 1.127 188 R CA 1.744 57.854 56.100 0.016 0.000 0.968 188 R CB -0.229 30.079 30.300 0.014 0.000 0.861 188 R HN 0.364 nan 8.270 nan 0.000 0.440 189 S N 0.086 115.802 115.700 0.026 0.000 2.406 189 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 189 S C 2.070 176.694 174.600 0.040 0.000 1.020 189 S CA 0.599 58.819 58.200 0.033 0.000 0.965 189 S CB -0.281 62.936 63.200 0.029 0.000 0.798 189 S HN 0.367 nan 8.310 nan 0.000 0.488 190 L N 0.938 122.181 121.223 0.034 0.000 2.141 190 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 190 L C 2.755 179.652 176.870 0.046 0.000 1.094 190 L CA 1.474 56.336 54.840 0.037 0.000 0.763 190 L CB -0.387 41.688 42.059 0.027 0.000 0.908 190 L HN 0.467 nan 8.230 nan 0.000 0.437 191 E N -0.616 119.609 120.200 0.041 0.000 2.158 191 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 191 E C 1.645 178.296 176.600 0.085 0.000 0.982 191 E CA 0.710 57.137 56.400 0.045 0.000 0.823 191 E CB 0.022 29.732 29.700 0.016 0.000 0.766 191 E HN 0.384 nan 8.360 nan 0.000 0.468 192 N N 1.081 119.831 118.700 0.082 0.000 2.142 192 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 192 N C 1.711 177.287 175.510 0.110 0.000 1.023 192 N CA 0.861 53.974 53.050 0.106 0.000 0.852 192 N CB -0.031 38.499 38.487 0.072 0.000 0.998 192 N HN 0.064 nan 8.380 nan 0.000 0.424 193 L N 0.358 121.636 121.223 0.092 0.000 2.093 193 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 193 L C 2.438 179.377 176.870 0.115 0.000 1.085 193 L CA 1.123 56.022 54.840 0.098 0.000 0.755 193 L CB -0.455 41.652 42.059 0.080 0.000 0.904 193 L HN 0.391 nan 8.230 nan 0.000 0.435 194 E N 0.298 120.566 120.200 0.115 0.000 2.051 194 E HA -0.289 4.061 4.350 -0.000 0.000 0.192 194 E C 2.183 178.900 176.600 0.194 0.000 0.991 194 E CA 1.441 57.916 56.400 0.126 0.000 0.799 194 E CB -0.155 29.602 29.700 0.096 0.000 0.748 194 E HN 0.497 nan 8.360 nan 0.000 0.449 195 F N 0.120 120.071 119.950 0.002 0.000 2.502 195 F HA -0.081 4.446 4.527 0.000 0.000 0.298 195 F C 2.302 178.073 175.800 -0.049 0.000 1.111 195 F CA 0.229 58.217 58.000 -0.020 0.000 1.445 195 F CB 0.182 39.166 39.000 -0.028 0.000 1.081 195 F HN 0.097 nan 8.300 nan 0.000 0.558 196 M N -0.482 119.110 119.600 -0.013 0.000 2.134 196 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 196 M C 2.520 178.784 176.300 -0.061 0.000 1.076 196 M CA 1.522 56.719 55.300 -0.171 0.000 1.143 196 M CB -0.277 32.326 32.600 0.004 0.000 1.346 196 M HN 0.190 nan 8.290 nan 0.000 0.421 197 A N 0.814 123.722 122.820 0.148 0.000 1.917 197 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 197 A C 1.735 179.408 177.584 0.148 0.000 1.182 197 A CA 2.111 54.284 52.037 0.227 0.000 0.633 197 A CB -0.994 18.097 19.000 0.151 0.000 0.819 197 A HN 0.582 nan 8.150 nan 0.000 0.448 198 N N -0.748 117.997 118.700 0.074 0.000 2.457 198 N HA -0.025 4.715 4.740 -0.000 0.000 0.180 198 N C 1.323 176.804 175.510 -0.049 0.000 1.050 198 N CA 0.656 53.736 53.050 0.050 0.000 0.906 198 N CB -0.139 38.414 38.487 0.110 0.000 0.968 198 N HN 0.332 nan 8.380 nan 0.000 0.445 199 L N -0.336 120.760 121.223 -0.211 0.000 2.131 199 L HA 0.119 4.459 4.340 -0.000 0.000 0.206 199 L C 1.626 178.342 176.870 -0.257 0.000 1.087 199 L CA 1.084 55.707 54.840 -0.362 0.000 0.767 199 L CB -0.567 41.111 42.059 -0.636 0.000 0.917 199 L HN 0.023 nan 8.230 nan 0.000 0.441 200 F N -0.825 119.077 119.950 -0.080 0.000 2.407 200 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 200 F C 2.495 178.276 175.800 -0.033 0.000 1.097 200 F CA 0.662 58.632 58.000 -0.050 0.000 1.422 200 F CB -0.012 38.965 39.000 -0.037 0.000 1.067 200 F HN 0.138 nan 8.300 nan 0.000 0.539 201 E N 0.300 120.581 120.200 0.136 0.000 2.208 201 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 201 E C 2.213 178.840 176.600 0.045 0.000 0.988 201 E CA 1.643 58.092 56.400 0.082 0.000 0.828 201 E CB 0.007 29.747 29.700 0.067 0.000 0.763 201 E HN 0.448 nan 8.360 nan 0.000 0.478 202 T N -1.830 112.733 114.554 0.015 0.000 2.809 202 T HA -0.058 4.292 4.350 -0.000 0.000 0.260 202 T C 2.129 176.833 174.700 0.007 0.000 1.039 202 T CA 1.153 63.252 62.100 -0.002 0.000 1.141 202 T CB -0.658 68.188 68.868 -0.036 0.000 0.869 202 T HN -0.052 nan 8.240 nan 0.000 0.437 203 V N 2.304 122.225 119.914 0.011 0.000 2.332 203 V HA -0.048 4.072 4.120 -0.000 0.000 0.248 203 V C 3.138 179.258 176.094 0.043 0.000 1.055 203 V CA 1.930 64.247 62.300 0.027 0.000 1.038 203 V CB -1.645 30.212 31.823 0.057 0.000 0.651 203 V HN 0.697 nan 8.190 nan 0.000 0.450 204 G N -0.515 108.321 108.800 0.060 0.000 2.440 204 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 204 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 204 G C 1.657 176.578 174.900 0.034 0.000 1.154 204 G CA 1.258 46.387 45.100 0.049 0.000 0.767 204 G HN 0.444 nan 8.290 nan 0.000 0.552 205 K N -0.086 120.332 120.400 0.030 0.000 2.001 205 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 205 K C 2.828 179.442 176.600 0.022 0.000 1.048 205 K CA 1.525 57.827 56.287 0.024 0.000 0.932 205 K CB -0.634 31.878 32.500 0.020 0.000 0.715 205 K HN 0.211 nan 8.250 nan 0.000 0.437 206 T N 1.463 116.027 114.554 0.017 0.000 2.699 206 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 206 T C 1.659 176.372 174.700 0.022 0.000 1.036 206 T CA 1.433 63.540 62.100 0.013 0.000 1.147 206 T CB -0.250 68.620 68.868 0.004 0.000 0.862 206 T HN 0.102 nan 8.240 nan 0.000 0.446 207 L N 0.512 121.750 121.223 0.026 0.000 2.046 207 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 207 L C 3.056 179.947 176.870 0.034 0.000 1.077 207 L CA 1.129 55.987 54.840 0.030 0.000 0.747 207 L CB -0.473 41.604 42.059 0.030 0.000 0.896 207 L HN 0.174 nan 8.230 nan 0.000 0.432 208 Q N 0.169 119.988 119.800 0.031 0.000 2.167 208 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 208 Q C 1.854 177.880 176.000 0.042 0.000 0.970 208 Q CA 1.428 57.251 55.803 0.032 0.000 0.855 208 Q CB -0.270 28.484 28.738 0.027 0.000 0.911 208 Q HN 0.648 nan 8.270 nan 0.000 0.438 209 N N -0.657 118.069 118.700 0.043 0.000 2.142 209 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 209 N C 1.716 177.279 175.510 0.088 0.000 1.023 209 N CA 0.903 53.986 53.050 0.055 0.000 0.852 209 N CB 0.013 38.520 38.487 0.034 0.000 0.998 209 N HN 0.144 nan 8.380 nan 0.000 0.424 210 M N 0.602 120.249 119.600 0.078 0.000 2.175 210 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 210 M C 2.164 178.546 176.300 0.135 0.000 1.063 210 M CA 0.945 56.315 55.300 0.116 0.000 1.119 210 M CB -0.971 31.674 32.600 0.075 0.000 1.377 210 M HN 0.007 nan 8.290 nan 0.000 0.415 211 V N -0.059 119.905 119.914 0.082 0.000 2.343 211 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 211 V C 2.593 178.720 176.094 0.054 0.000 1.051 211 V CA 1.759 64.093 62.300 0.057 0.000 1.036 211 V CB -0.803 31.042 31.823 0.036 0.000 0.654 211 V HN 0.446 nan 8.190 nan 0.000 0.451 212 R N -0.888 119.654 120.500 0.070 0.000 2.073 212 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 212 R C 2.285 178.631 176.300 0.077 0.000 1.134 212 R CA 2.092 58.229 56.100 0.062 0.000 0.952 212 R CB -0.374 29.968 30.300 0.071 0.000 0.850 212 R HN 0.503 nan 8.270 nan 0.000 0.433 213 F N 0.836 120.788 119.950 0.003 0.000 2.102 213 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 213 F C 2.130 177.931 175.800 0.002 0.000 1.105 213 F CA 1.441 59.442 58.000 0.003 0.000 1.239 213 F CB -0.143 38.859 39.000 0.002 0.000 0.991 213 F HN -0.035 nan 8.300 nan 0.000 0.474 214 M N 0.350 119.903 119.600 -0.078 0.000 2.149 214 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 214 M C 2.046 178.234 176.300 -0.186 0.000 1.064 214 M CA 1.614 56.819 55.300 -0.157 0.000 1.102 214 M CB -1.311 31.291 32.600 0.003 0.000 1.369 214 M HN 0.310 nan 8.290 nan 0.000 0.408 215 E N -0.060 120.069 120.200 -0.118 0.000 2.072 215 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 215 E C 1.777 178.297 176.600 -0.135 0.000 0.985 215 E CA 1.198 57.541 56.400 -0.094 0.000 0.801 215 E CB -0.176 29.494 29.700 -0.049 0.000 0.750 215 E HN 0.587 nan 8.360 nan 0.000 0.452 216 N N 0.687 119.274 118.700 -0.188 0.000 2.109 216 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 216 N C 1.686 177.026 175.510 -0.283 0.000 1.034 216 N CA 0.822 53.753 53.050 -0.199 0.000 0.846 216 N CB -0.057 38.322 38.487 -0.180 0.000 1.010 216 N HN 0.088 nan 8.380 nan 0.000 0.425 217 N N 0.573 118.959 118.700 -0.524 0.000 2.149 217 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 217 N C 1.632 176.995 175.510 -0.246 0.000 1.019 217 N CA 0.763 53.513 53.050 -0.500 0.000 0.857 217 N CB -0.059 37.933 38.487 -0.826 0.000 0.997 217 N HN 0.057 nan 8.380 nan 0.000 0.426 218 V N 1.209 121.004 119.914 -0.197 0.000 2.407 218 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 218 V C 2.117 178.159 176.094 -0.086 0.000 1.055 218 V CA 1.630 63.862 62.300 -0.113 0.000 1.049 218 V CB -0.256 31.515 31.823 -0.086 0.000 0.662 218 V HN 0.289 nan 8.190 nan 0.000 0.455 219 K N -0.636 119.708 120.400 -0.093 0.000 2.057 219 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 219 K C 1.989 178.555 176.600 -0.057 0.000 1.050 219 K CA 1.620 57.868 56.287 -0.065 0.000 0.935 219 K CB -0.355 32.107 32.500 -0.063 0.000 0.715 219 K HN 0.374 nan 8.250 nan 0.000 0.439 220 L N 1.433 122.612 121.223 -0.074 0.000 2.046 220 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 220 L C 1.757 178.604 176.870 -0.038 0.000 1.077 220 L CA 1.588 56.397 54.840 -0.052 0.000 0.747 220 L CB -0.408 41.614 42.059 -0.061 0.000 0.896 220 L HN 0.149 nan 8.230 nan 0.000 0.432 221 L N -0.459 120.735 121.223 -0.048 0.000 2.017 221 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 221 L C 2.803 179.658 176.870 -0.024 0.000 1.073 221 L CA 1.929 56.750 54.840 -0.033 0.000 0.745 221 L CB -0.803 41.233 42.059 -0.039 0.000 0.894 221 L HN 0.551 nan 8.230 nan 0.000 0.432 222 Q N 0.567 120.350 119.800 -0.029 0.000 2.096 222 Q HA -0.303 4.037 4.340 -0.000 0.000 0.204 222 Q C 1.955 177.947 176.000 -0.014 0.000 0.982 222 Q CA 2.138 57.928 55.803 -0.021 0.000 0.850 222 Q CB -0.199 28.525 28.738 -0.024 0.000 0.901 222 Q HN 0.570 nan 8.270 nan 0.000 0.422 223 E N -0.359 119.832 120.200 -0.015 0.000 2.077 223 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 223 E C 2.093 178.693 176.600 0.001 0.000 0.989 223 E CA 1.344 57.740 56.400 -0.007 0.000 0.800 223 E CB 0.175 29.869 29.700 -0.009 0.000 0.746 223 E HN 0.299 nan 8.360 nan 0.000 0.452 224 V N 1.086 121.000 119.914 -0.000 0.000 2.427 224 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 224 V C 2.534 178.634 176.094 0.010 0.000 1.051 224 V CA 1.700 64.005 62.300 0.009 0.000 1.048 224 V CB -0.550 31.278 31.823 0.008 0.000 0.666 224 V HN 0.259 nan 8.190 nan 0.000 0.456 225 R N 0.375 120.875 120.500 -0.000 0.000 2.070 225 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 225 R C 2.314 178.616 176.300 0.004 0.000 1.138 225 R CA 1.884 57.983 56.100 -0.003 0.000 0.936 225 R CB -0.412 29.883 30.300 -0.009 0.000 0.839 225 R HN 0.506 nan 8.270 nan 0.000 0.429 226 N N 0.332 119.034 118.700 0.004 0.000 2.094 226 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 226 N C 1.760 177.281 175.510 0.017 0.000 1.023 226 N CA 1.579 54.634 53.050 0.008 0.000 0.857 226 N CB -0.496 37.994 38.487 0.004 0.000 1.013 226 N HN 0.157 nan 8.380 nan 0.000 0.426 227 S N 0.545 116.258 115.700 0.021 0.000 2.368 227 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 227 S C 2.043 176.675 174.600 0.053 0.000 1.030 227 S CA 0.646 58.866 58.200 0.033 0.000 0.999 227 S CB -0.133 63.086 63.200 0.033 0.000 0.844 227 S HN 0.220 nan 8.310 nan 0.000 0.459 228 L N 0.873 122.128 121.223 0.053 0.000 2.072 228 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 228 L C 2.351 179.254 176.870 0.056 0.000 1.079 228 L CA 1.222 56.105 54.840 0.072 0.000 0.752 228 L CB -0.652 41.425 42.059 0.031 0.000 0.906 228 L HN 0.239 nan 8.230 nan 0.000 0.436 229 D N -0.134 120.283 120.400 0.029 0.000 2.087 229 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 229 D C 2.265 178.585 176.300 0.034 0.000 0.993 229 D CA 2.295 56.307 54.000 0.021 0.000 0.828 229 D CB -0.528 40.279 40.800 0.011 0.000 0.968 229 D HN 0.366 nan 8.370 nan 0.000 0.448 230 T N -1.611 112.963 114.554 0.034 0.000 2.708 230 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 230 T C 2.189 176.918 174.700 0.048 0.000 1.037 230 T CA 1.853 63.974 62.100 0.034 0.000 1.146 230 T CB -0.574 68.310 68.868 0.027 0.000 0.865 230 T HN -0.077 nan 8.240 nan 0.000 0.435 231 S N 1.355 117.094 115.700 0.065 0.000 2.382 231 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 231 S C 2.099 176.768 174.600 0.115 0.000 1.027 231 S CA 1.064 59.312 58.200 0.080 0.000 0.991 231 S CB -0.293 62.964 63.200 0.095 0.000 0.823 231 S HN 0.580 nan 8.310 nan 0.000 0.469 232 K N 0.978 121.461 120.400 0.139 0.000 2.057 232 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 232 K C 2.140 178.791 176.600 0.085 0.000 1.049 232 K CA 1.347 57.719 56.287 0.141 0.000 0.931 232 K CB -0.152 32.397 32.500 0.081 0.000 0.714 232 K HN 0.453 nan 8.250 nan 0.000 0.440 233 E N 0.386 120.621 120.200 0.058 0.000 2.072 233 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 233 E C 2.179 178.805 176.600 0.043 0.000 0.985 233 E CA 1.575 58.000 56.400 0.042 0.000 0.801 233 E CB -0.025 29.693 29.700 0.030 0.000 0.750 233 E HN 0.302 nan 8.360 nan 0.000 0.452 234 S N 1.133 116.859 115.700 0.043 0.000 2.387 234 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 234 S C 2.099 176.725 174.600 0.044 0.000 1.026 234 S CA 0.590 58.812 58.200 0.038 0.000 0.972 234 S CB -0.269 62.950 63.200 0.031 0.000 0.814 234 S HN 0.180 nan 8.310 nan 0.000 0.477 235 L N 1.988 123.243 121.223 0.052 0.000 2.131 235 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 235 L C 2.582 179.491 176.870 0.065 0.000 1.092 235 L CA 1.892 56.765 54.840 0.054 0.000 0.759 235 L CB -1.107 40.980 42.059 0.048 0.000 0.903 235 L HN 0.463 nan 8.230 nan 0.000 0.435 236 S N -1.025 114.713 115.700 0.063 0.000 2.355 236 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 236 S C 2.052 176.684 174.600 0.053 0.000 1.031 236 S CA 1.344 59.578 58.200 0.056 0.000 0.993 236 S CB -0.420 62.808 63.200 0.047 0.000 0.859 236 S HN 0.648 nan 8.310 nan 0.000 0.453 237 E N 0.669 120.896 120.200 0.046 0.000 2.031 237 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 237 E C 2.034 178.662 176.600 0.047 0.000 0.994 237 E CA 1.111 57.535 56.400 0.040 0.000 0.800 237 E CB -0.167 29.553 29.700 0.032 0.000 0.752 237 E HN 0.500 nan 8.360 nan 0.000 0.447 238 K N 0.391 120.822 120.400 0.051 0.000 2.097 238 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 238 K C 2.418 179.067 176.600 0.083 0.000 1.049 238 K CA 1.588 57.909 56.287 0.057 0.000 0.933 238 K CB -0.148 32.385 32.500 0.055 0.000 0.717 238 K HN 0.147 nan 8.250 nan 0.000 0.442 239 S N 0.669 116.437 115.700 0.114 0.000 2.406 239 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 239 S C 2.238 176.912 174.600 0.123 0.000 1.020 239 S CA 0.737 59.042 58.200 0.175 0.000 0.965 239 S CB -0.083 63.225 63.200 0.180 0.000 0.798 239 S HN 0.275 nan 8.310 nan 0.000 0.488 240 A N 1.926 124.796 122.820 0.082 0.000 1.898 240 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 240 A C 2.186 179.802 177.584 0.053 0.000 1.181 240 A CA 1.464 53.539 52.037 0.062 0.000 0.620 240 A CB -0.880 18.148 19.000 0.047 0.000 0.819 240 A HN 0.696 nan 8.150 nan 0.000 0.442 241 E N 0.269 120.497 120.200 0.047 0.000 2.038 241 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 241 E C 1.885 178.506 176.600 0.035 0.000 1.000 241 E CA 1.885 58.306 56.400 0.036 0.000 0.803 241 E CB -0.396 29.322 29.700 0.030 0.000 0.750 241 E HN 0.727 nan 8.360 nan 0.000 0.448 242 I N -0.252 120.340 120.570 0.036 0.000 2.286 242 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 242 I C 1.985 178.124 176.117 0.037 0.000 1.115 242 I CA 2.049 63.360 61.300 0.019 0.000 1.392 242 I CB -0.492 37.489 38.000 -0.032 0.000 1.065 242 I HN 0.049 nan 8.210 nan 0.000 0.418 243 D N 0.999 121.435 120.400 0.060 0.000 2.097 243 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 243 D C 2.111 178.442 176.300 0.051 0.000 0.989 243 D CA 1.997 56.037 54.000 0.066 0.000 0.827 243 D CB -0.018 40.827 40.800 0.076 0.000 0.966 243 D HN 0.463 nan 8.370 nan 0.000 0.456 244 S N 0.022 115.748 115.700 0.043 0.000 2.353 244 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 244 S C 2.206 176.826 174.600 0.033 0.000 1.035 244 S CA 1.254 59.475 58.200 0.035 0.000 1.025 244 S CB -0.760 62.458 63.200 0.029 0.000 0.902 244 S HN 0.484 nan 8.310 nan 0.000 0.440 245 A N 1.299 124.140 122.820 0.034 0.000 1.978 245 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 245 A C 2.297 179.908 177.584 0.044 0.000 1.170 245 A CA 2.045 54.102 52.037 0.033 0.000 0.636 245 A CB -1.255 17.765 19.000 0.032 0.000 0.810 245 A HN 0.506 nan 8.150 nan 0.000 0.448 246 T N -0.476 114.113 114.554 0.060 0.000 2.777 246 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 246 T C 2.033 176.768 174.700 0.058 0.000 1.040 246 T CA 1.714 63.863 62.100 0.083 0.000 1.141 246 T CB -0.141 68.782 68.868 0.092 0.000 0.868 246 T HN 0.515 nan 8.240 nan 0.000 0.444 247 K N 1.415 121.843 120.400 0.046 0.000 2.097 247 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 247 K C 1.966 178.581 176.600 0.024 0.000 1.050 247 K CA 0.942 57.250 56.287 0.035 0.000 0.938 247 K CB -0.781 31.738 32.500 0.032 0.000 0.718 247 K HN 0.185 nan 8.250 nan 0.000 0.442 248 V N 1.019 120.946 119.914 0.021 0.000 2.427 248 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 248 V C 2.258 178.355 176.094 0.005 0.000 1.051 248 V CA 1.537 63.844 62.300 0.012 0.000 1.048 248 V CB -0.405 31.424 31.823 0.010 0.000 0.666 248 V HN 0.266 nan 8.190 nan 0.000 0.456 249 L N -0.173 121.053 121.223 0.005 0.000 2.023 249 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 249 L C 2.644 179.509 176.870 -0.010 0.000 1.073 249 L CA 1.929 56.761 54.840 -0.013 0.000 0.745 249 L CB -0.647 41.398 42.059 -0.024 0.000 0.900 249 L HN 0.398 nan 8.230 nan 0.000 0.435 250 E N 0.596 120.801 120.200 0.009 0.000 2.171 250 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 250 E C 1.747 178.351 176.600 0.006 0.000 0.997 250 E CA 1.562 57.970 56.400 0.014 0.000 0.810 250 E CB 0.118 29.835 29.700 0.029 0.000 0.738 250 E HN 0.544 nan 8.360 nan 0.000 0.467 251 E N -0.074 120.129 120.200 0.005 0.000 2.318 251 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 251 E C 1.133 177.731 176.600 -0.003 0.000 0.998 251 E CA 0.904 57.306 56.400 0.003 0.000 0.859 251 E CB 0.431 30.134 29.700 0.005 0.000 0.812 251 E HN 0.316 nan 8.360 nan 0.000 0.492 252 T N -2.090 112.459 114.554 -0.008 0.000 2.864 252 T HA 0.667 5.017 4.350 -0.000 0.000 0.276 252 T C 0.506 175.195 174.700 -0.019 0.000 1.006 252 T CA -0.304 61.789 62.100 -0.012 0.000 0.970 252 T CB 1.469 70.328 68.868 -0.014 0.000 1.420 252 T HN 0.144 nan 8.240 nan 0.000 0.601 253 A N 0.000 122.807 122.820 -0.021 0.000 2.254 253 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 253 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 253 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486