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 2af0_1_A DATA FIRST_RESID 58 DATA SEQUENCE ADLGTENLYF QSMKPSPEEA QLWSEAFDEL LASKYGLAAF RAFLKSEFCE DATA SEQUENCE ENIEFWLACE DFKKTKSPQK LSSKARKIYT DFIEKEAPKE INIDFQTKTL DATA SEQUENCE IAQNIQEATS GCFTTAQKRV YSLMENNSYP RFLESEFYQD LCKKPQ 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.596 177.584 0.020 0.000 1.274 58 A CA 0.000 52.045 52.037 0.014 0.000 0.836 58 A CB 0.000 19.007 19.000 0.012 0.000 0.831 59 D N -0.722 119.695 120.400 0.027 0.000 2.280 59 D HA 0.561 5.275 4.640 0.123 0.000 0.236 59 D C 0.131 176.454 176.300 0.039 0.000 1.082 59 D CA 0.712 54.734 54.000 0.035 0.000 0.834 59 D CB 1.456 42.285 40.800 0.047 0.000 1.100 59 D HN 1.372 nan 8.370 nan 0.000 0.486 60 L N 3.031 124.274 121.223 0.034 0.000 3.034 60 L HA 0.683 5.097 4.340 0.123 0.000 0.245 60 L C 1.061 177.953 176.870 0.037 0.000 1.295 60 L CA -0.143 54.718 54.840 0.034 0.000 1.068 60 L CB -0.137 41.938 42.059 0.025 0.000 1.426 60 L HN 0.486 nan 8.230 nan 0.000 0.531 61 G N -1.359 107.468 108.800 0.046 0.000 2.539 61 G HA2 0.384 4.418 3.960 0.123 0.000 0.258 61 G HA3 0.384 4.418 3.960 0.123 0.000 0.258 61 G C 0.979 175.909 174.900 0.049 0.000 1.202 61 G CA 0.650 45.777 45.100 0.045 0.000 0.851 61 G HN 0.341 nan 8.290 nan 0.000 0.556 62 T N 1.287 115.859 114.554 0.030 0.000 2.720 62 T HA -0.132 4.292 4.350 0.123 0.000 0.268 62 T C 2.180 176.891 174.700 0.020 0.000 1.037 62 T CA 1.992 64.100 62.100 0.014 0.000 1.144 62 T CB -0.144 68.712 68.868 -0.020 0.000 0.864 62 T HN 0.626 nan 8.240 nan 0.000 0.444 63 E N 1.274 121.495 120.200 0.034 0.000 2.038 63 E HA -0.124 4.300 4.350 0.123 0.000 0.195 63 E C 2.215 178.910 176.600 0.159 0.000 1.000 63 E CA 1.056 57.490 56.400 0.056 0.000 0.803 63 E CB -0.338 29.457 29.700 0.157 0.000 0.750 63 E HN 0.501 nan 8.360 nan 0.000 0.448 64 N N 0.285 119.116 118.700 0.218 0.000 2.120 64 N HA -0.165 4.649 4.740 0.123 0.000 0.188 64 N C 1.841 177.465 175.510 0.190 0.000 1.024 64 N CA 0.866 54.072 53.050 0.260 0.000 0.852 64 N CB -0.024 38.561 38.487 0.162 0.000 1.003 64 N HN 0.105 nan 8.380 nan 0.000 0.424 65 L N -0.031 121.264 121.223 0.120 0.000 2.017 65 L HA -0.208 4.206 4.340 0.123 0.000 0.208 65 L C 2.473 179.402 176.870 0.098 0.000 1.073 65 L CA 1.248 56.144 54.840 0.093 0.000 0.745 65 L CB -0.882 41.220 42.059 0.071 0.000 0.894 65 L HN 0.248 nan 8.230 nan 0.000 0.432 66 Y N 0.581 120.830 120.300 -0.085 0.000 2.069 66 Y HA -0.344 4.335 4.550 0.214 0.000 0.278 66 Y C 2.349 178.170 175.900 -0.132 0.000 1.175 66 Y CA 1.637 59.630 58.100 -0.178 0.000 1.134 66 Y CB -0.748 37.490 38.460 -0.369 0.000 0.965 66 Y HN -0.018 nan 8.280 nan 0.000 0.498 67 F N -0.251 119.726 119.950 0.044 0.000 2.171 67 F HA -0.282 4.307 4.527 0.104 0.000 0.300 67 F C 2.441 178.209 175.800 -0.053 0.000 1.090 67 F CA 1.169 59.146 58.000 -0.039 0.000 1.293 67 F CB -0.383 38.643 39.000 0.044 0.000 1.013 67 F HN 0.098 nan 8.300 nan 0.000 0.486 68 Q N 0.132 120.016 119.800 0.141 0.000 2.224 68 Q HA -0.139 4.274 4.340 0.123 0.000 0.203 68 Q C 2.387 178.383 176.000 -0.006 0.000 0.970 68 Q CA 1.573 57.408 55.803 0.054 0.000 0.865 68 Q CB -0.939 27.830 28.738 0.051 0.000 0.922 68 Q HN 0.470 nan 8.270 nan 0.000 0.445 69 S N -0.863 114.829 115.700 -0.013 0.000 2.453 69 S HA -0.069 4.475 4.470 0.123 0.000 0.231 69 S C 1.932 176.528 174.600 -0.007 0.000 1.005 69 S CA 1.296 59.489 58.200 -0.011 0.000 0.949 69 S CB -0.296 62.903 63.200 -0.002 0.000 0.774 69 S HN 0.375 nan 8.310 nan 0.000 0.510 70 M N 0.428 120.000 119.600 -0.047 0.000 2.371 70 M HA 0.469 5.022 4.480 0.123 0.000 0.246 70 M C 0.706 176.930 176.300 -0.127 0.000 1.103 70 M CA 0.214 55.533 55.300 0.033 0.000 1.010 70 M CB -0.810 31.805 32.600 0.025 0.000 1.457 70 M HN 0.252 nan 8.290 nan 0.000 0.486 71 K N 2.635 122.923 120.400 -0.186 0.000 2.249 71 K HA 0.423 4.817 4.320 0.123 0.000 0.280 71 K C -2.494 173.780 176.600 -0.543 0.000 1.033 71 K CA -1.736 54.404 56.287 -0.244 0.000 0.946 71 K CB 1.040 33.472 32.500 -0.114 0.000 1.005 71 K HN 0.298 nan 8.250 nan 0.000 0.469 72 P HA -0.027 nan 4.420 nan 0.000 0.272 72 P C -0.498 176.643 177.300 -0.265 0.000 1.240 72 P CA -0.395 62.432 63.100 -0.455 0.000 0.791 72 P CB 0.632 32.273 31.700 -0.098 0.000 0.978 73 S N 0.346 115.936 115.700 -0.184 0.000 2.585 73 S HA 0.159 4.703 4.470 0.123 0.000 0.273 73 S C -1.694 172.770 174.600 -0.226 0.000 1.339 73 S CA -0.806 57.297 58.200 -0.161 0.000 1.028 73 S CB -0.222 62.917 63.200 -0.102 0.000 0.906 73 S HN 0.259 nan 8.310 nan 0.000 0.528 74 P HA -0.150 nan 4.420 nan 0.000 0.216 74 P C 1.162 178.297 177.300 -0.275 0.000 1.154 74 P CA 1.446 64.391 63.100 -0.258 0.000 0.865 74 P CB 0.004 31.587 31.700 -0.196 0.000 0.789 75 E N -0.276 119.803 120.200 -0.201 0.000 2.038 75 E HA -0.230 4.194 4.350 0.123 0.000 0.195 75 E C 2.093 178.564 176.600 -0.215 0.000 1.000 75 E CA 1.730 58.028 56.400 -0.169 0.000 0.803 75 E CB -0.768 28.868 29.700 -0.106 0.000 0.750 75 E HN 0.555 nan 8.360 nan 0.000 0.448 76 E N 0.516 120.575 120.200 -0.234 0.000 2.072 76 E HA -0.130 4.294 4.350 0.123 0.000 0.191 76 E C 2.149 178.287 176.600 -0.771 0.000 0.985 76 E CA 1.052 57.286 56.400 -0.278 0.000 0.801 76 E CB -0.288 29.372 29.700 -0.067 0.000 0.750 76 E HN 0.184 nan 8.360 nan 0.000 0.452 77 A N 1.466 123.670 122.820 -1.027 0.000 1.892 77 A HA -0.305 4.089 4.320 0.123 0.000 0.218 77 A C 2.241 179.365 177.584 -0.766 0.000 1.188 77 A CA 2.025 53.114 52.037 -1.580 0.000 0.631 77 A CB -0.801 17.609 19.000 -0.983 0.000 0.822 77 A HN 0.375 nan 8.150 nan 0.000 0.447 78 Q N -0.579 118.949 119.800 -0.454 0.000 2.152 78 Q HA -0.165 4.249 4.340 0.123 0.000 0.206 78 Q C 1.940 177.912 176.000 -0.046 0.000 0.985 78 Q CA 1.613 57.303 55.803 -0.189 0.000 0.863 78 Q CB -0.404 28.230 28.738 -0.172 0.000 0.904 78 Q HN 0.728 nan 8.270 nan 0.000 0.422 79 L N -0.916 120.233 121.223 -0.124 0.000 2.353 79 L HA -0.160 4.254 4.340 0.123 0.000 0.220 79 L C 1.600 178.615 176.870 0.242 0.000 1.133 79 L CA 0.317 55.178 54.840 0.035 0.000 0.798 79 L CB -0.414 41.663 42.059 0.029 0.000 0.922 79 L HN 0.421 nan 8.230 nan 0.000 0.445 80 W N -0.231 121.189 121.300 0.199 0.000 2.611 80 W HA -0.030 4.693 4.660 0.106 0.000 0.251 80 W C 2.513 179.168 176.519 0.226 0.000 1.265 80 W CA 0.265 57.732 57.345 0.203 0.000 1.295 80 W CB -1.244 28.374 29.460 0.262 0.000 1.129 80 W HN 0.123 nan 8.180 nan 0.000 0.630 81 S N -0.226 115.699 115.700 0.375 0.000 2.436 81 S HA -0.114 4.429 4.470 0.123 0.000 0.228 81 S C 1.654 176.394 174.600 0.233 0.000 1.014 81 S CA 0.713 59.054 58.200 0.235 0.000 0.950 81 S CB -0.044 63.257 63.200 0.168 0.000 0.784 81 S HN 0.210 nan 8.310 nan 0.000 0.504 82 E N 1.347 121.673 120.200 0.210 0.000 2.033 82 E HA -0.080 4.343 4.350 0.123 0.000 0.199 82 E C 0.645 177.352 176.600 0.179 0.000 1.011 82 E CA 1.181 57.679 56.400 0.162 0.000 0.815 82 E CB -0.035 29.744 29.700 0.131 0.000 0.755 82 E HN 0.474 nan 8.360 nan 0.000 0.451 83 A N -1.105 121.833 122.820 0.196 0.000 2.589 83 A HA 0.299 4.692 4.320 0.123 0.000 0.296 83 A C -0.048 177.527 177.584 -0.015 0.000 1.062 83 A CA -0.634 51.476 52.037 0.122 0.000 0.686 83 A CB 0.346 19.389 19.000 0.071 0.000 1.282 83 A HN 0.067 nan 8.150 nan 0.000 0.404 84 F N 1.404 121.027 119.950 -0.544 0.000 2.126 84 F HA -0.177 4.424 4.527 0.125 0.000 0.299 84 F C 1.779 177.243 175.800 -0.559 0.000 1.096 84 F CA 2.663 60.027 58.000 -1.061 0.000 1.255 84 F CB -0.042 38.284 39.000 -1.124 0.000 0.997 84 F HN 0.699 nan 8.300 nan 0.000 0.479 85 D N -0.084 120.150 120.400 -0.277 0.000 2.182 85 D HA -0.180 4.534 4.640 0.123 0.000 0.201 85 D C 1.931 178.099 176.300 -0.219 0.000 0.986 85 D CA 1.261 55.117 54.000 -0.240 0.000 0.847 85 D CB -0.328 40.435 40.800 -0.062 0.000 0.942 85 D HN 0.387 nan 8.370 nan 0.000 0.467 86 E N 0.636 120.755 120.200 -0.135 0.000 2.076 86 E HA -0.073 4.351 4.350 0.123 0.000 0.190 86 E C 2.271 178.812 176.600 -0.099 0.000 0.979 86 E CA -0.010 56.372 56.400 -0.030 0.000 0.807 86 E CB -0.521 29.242 29.700 0.105 0.000 0.761 86 E HN 0.215 nan 8.360 nan 0.000 0.454 87 L N 1.148 122.230 121.223 -0.234 0.000 2.013 87 L HA -0.176 4.238 4.340 0.123 0.000 0.212 87 L C 2.198 178.678 176.870 -0.651 0.000 1.073 87 L CA 1.634 56.130 54.840 -0.574 0.000 0.753 87 L CB -0.677 41.060 42.059 -0.536 0.000 0.890 87 L HN 0.075 nan 8.230 nan 0.000 0.432 88 L N -0.861 119.978 121.223 -0.640 0.000 2.141 88 L HA -0.100 4.314 4.340 0.123 0.000 0.209 88 L C 2.508 179.215 176.870 -0.271 0.000 1.094 88 L CA 0.987 55.504 54.840 -0.540 0.000 0.763 88 L CB -0.956 40.672 42.059 -0.719 0.000 0.908 88 L HN 0.375 nan 8.230 nan 0.000 0.437 89 A N -0.923 121.776 122.820 -0.201 0.000 2.168 89 A HA -0.043 4.351 4.320 0.123 0.000 0.215 89 A C 1.417 178.957 177.584 -0.074 0.000 1.152 89 A CA 0.523 52.505 52.037 -0.091 0.000 0.716 89 A CB -0.190 18.781 19.000 -0.048 0.000 0.794 89 A HN 0.304 nan 8.150 nan 0.000 0.465 90 S N -0.305 115.326 115.700 -0.116 0.000 2.480 90 S HA 0.319 4.863 4.470 0.123 0.000 0.286 90 S C 1.417 175.940 174.600 -0.127 0.000 1.180 90 S CA 0.198 58.367 58.200 -0.051 0.000 1.075 90 S CB 1.195 64.445 63.200 0.083 0.000 0.996 90 S HN 0.504 nan 8.310 nan 0.000 0.487 91 K N 4.439 124.761 120.400 -0.130 0.000 2.057 91 K HA -0.080 4.314 4.320 0.123 0.000 0.206 91 K C 1.376 177.902 176.600 -0.122 0.000 1.050 91 K CA 1.484 57.664 56.287 -0.178 0.000 0.935 91 K CB -1.624 30.714 32.500 -0.270 0.000 0.715 91 K HN 0.832 nan 8.250 nan 0.000 0.439 92 Y N 1.836 122.179 120.300 0.072 0.000 2.163 92 Y HA 0.165 4.713 4.550 -0.003 0.000 0.288 92 Y C 3.097 178.934 175.900 -0.105 0.000 1.136 92 Y CA 0.786 58.976 58.100 0.151 0.000 1.147 92 Y CB -1.356 37.346 38.460 0.404 0.000 0.987 92 Y HN 0.365 nan 8.280 nan 0.000 0.509 93 G N -0.225 108.269 108.800 -0.510 0.000 2.442 93 G HA2 -0.252 3.782 3.960 0.123 0.000 0.219 93 G HA3 -0.252 3.782 3.960 0.123 0.000 0.219 93 G C 1.717 176.199 174.900 -0.697 0.000 1.141 93 G CA 1.056 45.208 45.100 -1.580 0.000 0.763 93 G HN 0.337 nan 8.290 nan 0.000 0.554 94 L N 1.304 122.298 121.223 -0.381 0.000 2.027 94 L HA 0.206 4.620 4.340 0.123 0.000 0.206 94 L C 3.083 179.933 176.870 -0.033 0.000 1.074 94 L CA 2.146 56.878 54.840 -0.179 0.000 0.745 94 L CB -0.825 41.163 42.059 -0.118 0.000 0.898 94 L HN 0.224 nan 8.230 nan 0.000 0.433 95 A N -0.529 122.302 122.820 0.020 0.000 1.902 95 A HA -0.120 4.274 4.320 0.123 0.000 0.217 95 A C 2.442 180.139 177.584 0.188 0.000 1.181 95 A CA 1.891 53.995 52.037 0.112 0.000 0.623 95 A CB -1.174 17.929 19.000 0.172 0.000 0.818 95 A HN 0.579 nan 8.150 nan 0.000 0.443 96 A N -1.139 121.830 122.820 0.248 0.000 1.858 96 A HA -0.095 4.299 4.320 0.123 0.000 0.216 96 A C 2.143 180.006 177.584 0.465 0.000 1.190 96 A CA 1.539 53.895 52.037 0.532 0.000 0.617 96 A CB -0.824 18.564 19.000 0.647 0.000 0.827 96 A HN 0.643 nan 8.150 nan 0.000 0.443 97 F N 0.371 120.213 119.950 -0.181 0.000 2.095 97 F HA -0.231 4.364 4.527 0.114 0.000 0.298 97 F C 2.623 178.408 175.800 -0.024 0.000 1.104 97 F CA 1.784 59.560 58.000 -0.372 0.000 1.232 97 F CB -0.074 38.594 39.000 -0.554 0.000 0.987 97 F HN 0.121 nan 8.300 nan 0.000 0.475 98 R N 0.112 120.594 120.500 -0.031 0.000 2.105 98 R HA -0.191 4.223 4.340 0.123 0.000 0.239 98 R C 2.315 178.567 176.300 -0.079 0.000 1.135 98 R CA 1.209 57.249 56.100 -0.100 0.000 0.967 98 R CB -0.711 29.579 30.300 -0.017 0.000 0.861 98 R HN 0.396 nan 8.270 nan 0.000 0.442 99 A N 0.597 123.422 122.820 0.008 0.000 1.929 99 A HA -0.134 4.260 4.320 0.123 0.000 0.216 99 A C 1.930 179.442 177.584 -0.120 0.000 1.176 99 A CA 0.685 52.683 52.037 -0.065 0.000 0.628 99 A CB -0.559 18.407 19.000 -0.058 0.000 0.816 99 A HN 0.371 nan 8.150 nan 0.000 0.444 100 F N 0.839 120.712 119.950 -0.128 0.000 2.069 100 F HA -0.214 4.384 4.527 0.117 0.000 0.298 100 F C 1.899 177.608 175.800 -0.152 0.000 1.113 100 F CA 1.990 59.954 58.000 -0.060 0.000 1.214 100 F CB -0.159 39.032 39.000 0.319 0.000 0.978 100 F HN 0.147 nan 8.300 nan 0.000 0.474 101 L N 0.252 121.300 121.223 -0.293 0.000 2.093 101 L HA -0.209 4.204 4.340 0.123 0.000 0.208 101 L C 2.491 179.130 176.870 -0.384 0.000 1.085 101 L CA 1.647 56.227 54.840 -0.435 0.000 0.755 101 L CB -0.740 41.070 42.059 -0.415 0.000 0.904 101 L HN 0.156 nan 8.230 nan 0.000 0.435 102 K N 0.337 120.548 120.400 -0.315 0.000 2.097 102 K HA -0.166 4.228 4.320 0.123 0.000 0.205 102 K C 2.337 178.609 176.600 -0.548 0.000 1.050 102 K CA 1.474 57.569 56.287 -0.320 0.000 0.938 102 K CB 0.009 32.383 32.500 -0.211 0.000 0.718 102 K HN 0.312 nan 8.250 nan 0.000 0.442 103 S N 0.233 115.612 115.700 -0.534 0.000 2.447 103 S HA -0.100 4.443 4.470 0.123 0.000 0.233 103 S C 1.091 175.199 174.600 -0.819 0.000 1.006 103 S CA 0.959 58.783 58.200 -0.627 0.000 0.957 103 S CB -0.094 62.856 63.200 -0.417 0.000 0.773 103 S HN 0.372 nan 8.310 nan 0.000 0.507 104 E N 0.312 120.096 120.200 -0.694 0.000 2.499 104 E HA 0.268 4.692 4.350 0.123 0.000 0.199 104 E C -0.799 175.699 176.600 -0.170 0.000 1.016 104 E CA -0.475 55.670 56.400 -0.425 0.000 0.933 104 E CB -0.186 29.256 29.700 -0.430 0.000 1.050 104 E HN 0.583 nan 8.360 nan 0.000 0.462 105 F N 0.427 120.286 119.950 -0.153 0.000 3.067 105 F HA -0.273 4.331 4.527 0.129 0.000 0.279 105 F C 0.683 176.426 175.800 -0.095 0.000 0.945 105 F CA 0.404 58.341 58.000 -0.104 0.000 0.948 105 F CB -2.439 36.514 39.000 -0.080 0.000 0.898 105 F HN 0.298 nan 8.300 nan 0.000 0.746 106 C N -3.082 116.195 119.300 -0.038 0.000 3.214 106 C HA 0.377 4.911 4.460 0.123 0.000 0.261 106 C C 1.413 176.365 174.990 -0.064 0.000 2.279 106 C CA -0.458 58.544 59.018 -0.028 0.000 1.606 106 C CB -0.482 27.237 27.740 -0.034 0.000 3.251 106 C HN 0.658 nan 8.230 nan 0.000 0.443 107 E N 1.953 122.114 120.200 -0.065 0.000 2.338 107 E HA -0.166 4.258 4.350 0.123 0.000 0.197 107 E C 2.195 178.819 176.600 0.041 0.000 1.007 107 E CA 1.434 57.797 56.400 -0.062 0.000 0.849 107 E CB 0.207 29.872 29.700 -0.059 0.000 0.774 107 E HN 0.895 nan 8.360 nan 0.000 0.506 108 E N 0.440 120.697 120.200 0.095 0.000 2.153 108 E HA -0.232 4.191 4.350 0.123 0.000 0.194 108 E C 1.220 177.944 176.600 0.207 0.000 0.988 108 E CA 1.238 57.772 56.400 0.222 0.000 0.811 108 E CB -0.599 29.226 29.700 0.208 0.000 0.746 108 E HN 0.360 nan 8.360 nan 0.000 0.466 109 N N 0.668 119.443 118.700 0.125 0.000 2.084 109 N HA -0.133 4.681 4.740 0.123 0.000 0.190 109 N C 1.967 177.599 175.510 0.202 0.000 1.030 109 N CA 1.271 54.415 53.050 0.156 0.000 0.849 109 N CB -0.182 38.368 38.487 0.105 0.000 1.012 109 N HN 0.094 nan 8.380 nan 0.000 0.423 110 I N 1.694 122.334 120.570 0.117 0.000 2.286 110 I HA -0.163 4.080 4.170 0.123 0.000 0.245 110 I C 1.744 177.956 176.117 0.159 0.000 1.104 110 I CA 1.405 62.789 61.300 0.140 0.000 1.397 110 I CB -0.154 37.859 38.000 0.021 0.000 1.072 110 I HN 0.123 nan 8.210 nan 0.000 0.417 111 E N -0.389 119.881 120.200 0.117 0.000 2.077 111 E HA -0.271 4.153 4.350 0.123 0.000 0.193 111 E C 2.119 178.598 176.600 -0.202 0.000 0.989 111 E CA 1.510 57.972 56.400 0.103 0.000 0.800 111 E CB -0.401 29.478 29.700 0.299 0.000 0.746 111 E HN 0.518 nan 8.360 nan 0.000 0.452 112 F N 0.390 119.979 119.950 -0.602 0.000 2.095 112 F HA -0.229 4.372 4.527 0.123 0.000 0.298 112 F C 2.052 177.569 175.800 -0.471 0.000 1.104 112 F CA 1.711 59.072 58.000 -1.065 0.000 1.232 112 F CB -0.551 38.045 39.000 -0.674 0.000 0.987 112 F HN 0.099 nan 8.300 nan 0.000 0.475 113 W N 0.885 121.941 121.300 -0.406 0.000 2.358 113 W HA -0.173 4.557 4.660 0.116 0.000 0.303 113 W C 2.043 178.363 176.519 -0.332 0.000 1.208 113 W CA 2.139 59.284 57.345 -0.333 0.000 1.274 113 W CB -0.429 29.008 29.460 -0.039 0.000 1.138 113 W HN 0.053 nan 8.180 nan 0.000 0.515 114 L N 0.347 121.553 121.223 -0.029 0.000 2.083 114 L HA -0.179 4.234 4.340 0.123 0.000 0.209 114 L C 2.695 179.382 176.870 -0.305 0.000 1.083 114 L CA 1.347 56.107 54.840 -0.133 0.000 0.752 114 L CB -1.249 40.839 42.059 0.050 0.000 0.899 114 L HN 0.099 nan 8.230 nan 0.000 0.433 115 A N -0.909 121.691 122.820 -0.366 0.000 1.930 115 A HA -0.200 4.194 4.320 0.123 0.000 0.217 115 A C 2.390 179.707 177.584 -0.445 0.000 1.175 115 A CA 1.625 53.458 52.037 -0.341 0.000 0.627 115 A CB -1.072 17.736 19.000 -0.319 0.000 0.815 115 A HN 0.530 nan 8.150 nan 0.000 0.443 116 C N -0.353 118.510 119.300 -0.730 0.000 2.425 116 C HA -0.075 4.459 4.460 0.123 0.000 0.277 116 C C 2.653 177.403 174.990 -0.400 0.000 1.280 116 C CA 1.020 59.673 59.018 -0.609 0.000 1.744 116 C CB -1.052 26.201 27.740 -0.812 0.000 1.989 116 C HN 0.582 nan 8.230 nan 0.000 0.491 117 E N 0.859 120.698 120.200 -0.602 0.000 2.051 117 E HA -0.208 4.215 4.350 0.123 0.000 0.192 117 E C 1.896 178.334 176.600 -0.271 0.000 0.991 117 E CA 1.312 57.406 56.400 -0.511 0.000 0.799 117 E CB -0.730 28.550 29.700 -0.700 0.000 0.748 117 E HN 0.705 nan 8.360 nan 0.000 0.449 118 D N -0.104 120.168 120.400 -0.213 0.000 2.144 118 D HA -0.171 4.543 4.640 0.123 0.000 0.199 118 D C 1.950 178.217 176.300 -0.055 0.000 0.984 118 D CA 0.591 54.524 54.000 -0.112 0.000 0.834 118 D CB -0.139 40.616 40.800 -0.075 0.000 0.955 118 D HN 0.090 nan 8.370 nan 0.000 0.465 119 F N 1.745 121.584 119.950 -0.187 0.000 2.146 119 F HA -0.054 4.546 4.527 0.121 0.000 0.298 119 F C 2.377 178.128 175.800 -0.082 0.000 1.096 119 F CA 1.216 59.149 58.000 -0.111 0.000 1.275 119 F CB -0.142 38.787 39.000 -0.117 0.000 1.008 119 F HN -0.203 nan 8.300 nan 0.000 0.480 120 K N 0.294 120.637 120.400 -0.096 0.000 2.152 120 K HA -0.189 4.205 4.320 0.123 0.000 0.206 120 K C 2.044 178.522 176.600 -0.203 0.000 1.048 120 K CA 1.617 57.806 56.287 -0.163 0.000 0.933 120 K CB -0.333 32.095 32.500 -0.121 0.000 0.721 120 K HN 0.321 nan 8.250 nan 0.000 0.447 121 K N 0.953 121.245 120.400 -0.180 0.000 2.487 121 K HA 0.022 4.416 4.320 0.123 0.000 0.192 121 K C 0.597 177.103 176.600 -0.157 0.000 1.027 121 K CA 0.553 56.752 56.287 -0.147 0.000 1.054 121 K CB -0.274 32.155 32.500 -0.118 0.000 0.824 121 K HN 0.065 nan 8.250 nan 0.000 0.510 122 T N 1.508 115.927 114.554 -0.226 0.000 2.794 122 T HA 0.427 4.851 4.350 0.123 0.000 0.296 122 T C 1.424 176.009 174.700 -0.192 0.000 0.949 122 T CA 0.371 62.343 62.100 -0.214 0.000 1.101 122 T CB 1.526 70.219 68.868 -0.291 0.000 0.905 122 T HN 0.455 nan 8.240 nan 0.000 0.516 123 K N 1.517 121.840 120.400 -0.128 0.000 2.358 123 K HA 0.404 4.797 4.320 0.123 0.000 0.200 123 K C 1.016 177.567 176.600 -0.082 0.000 1.030 123 K CA -0.144 56.082 56.287 -0.100 0.000 1.097 123 K CB 0.631 33.086 32.500 -0.075 0.000 0.862 123 K HN 0.544 nan 8.250 nan 0.000 0.534 124 S N 1.016 116.667 115.700 -0.081 0.000 2.437 124 S HA 0.455 4.998 4.470 0.123 0.000 0.305 124 S C -2.150 172.418 174.600 -0.055 0.000 1.109 124 S CA -1.720 56.447 58.200 -0.056 0.000 1.099 124 S CB 1.672 64.848 63.200 -0.039 0.000 1.004 124 S HN 0.107 nan 8.310 nan 0.000 0.475 125 P HA -0.033 nan 4.420 nan 0.000 0.218 125 P C 1.854 179.152 177.300 -0.003 0.000 1.149 125 P CA 1.523 64.608 63.100 -0.026 0.000 0.817 125 P CB 0.005 31.693 31.700 -0.020 0.000 0.785 126 Q N 1.649 121.448 119.800 -0.003 0.000 1.975 126 Q HA -0.240 4.174 4.340 0.123 0.000 0.205 126 Q C 2.036 178.051 176.000 0.025 0.000 0.990 126 Q CA 2.621 58.430 55.803 0.010 0.000 0.845 126 Q CB -1.870 26.870 28.738 0.004 0.000 0.913 126 Q HN 0.516 nan 8.270 nan 0.000 0.420 127 K N -0.132 120.279 120.400 0.018 0.000 2.362 127 K HA 0.117 4.511 4.320 0.123 0.000 0.200 127 K C 1.978 178.620 176.600 0.070 0.000 1.046 127 K CA 1.141 57.450 56.287 0.037 0.000 0.952 127 K CB -0.136 32.375 32.500 0.019 0.000 0.753 127 K HN 0.304 nan 8.250 nan 0.000 0.466 128 L N 1.172 122.420 121.223 0.041 0.000 2.109 128 L HA -0.032 4.382 4.340 0.123 0.000 0.207 128 L C 2.414 179.445 176.870 0.268 0.000 1.086 128 L CA 1.378 56.263 54.840 0.075 0.000 0.760 128 L CB -0.411 41.592 42.059 -0.093 0.000 0.910 128 L HN 0.261 nan 8.230 nan 0.000 0.437 129 S N -1.281 114.511 115.700 0.153 0.000 2.371 129 S HA -0.157 4.387 4.470 0.123 0.000 0.224 129 S C 2.230 176.920 174.600 0.149 0.000 1.029 129 S CA 1.374 59.658 58.200 0.141 0.000 0.978 129 S CB -0.380 62.861 63.200 0.070 0.000 0.833 129 S HN 0.781 nan 8.310 nan 0.000 0.466 130 S N 0.987 116.764 115.700 0.128 0.000 2.371 130 S HA 0.025 4.568 4.470 0.123 0.000 0.224 130 S C 1.821 176.512 174.600 0.152 0.000 1.029 130 S CA 0.696 58.963 58.200 0.112 0.000 0.978 130 S CB -0.480 62.767 63.200 0.079 0.000 0.833 130 S HN 0.470 nan 8.310 nan 0.000 0.466 131 K N 1.503 122.031 120.400 0.214 0.000 2.097 131 K HA 0.047 4.441 4.320 0.123 0.000 0.206 131 K C 2.526 179.274 176.600 0.247 0.000 1.049 131 K CA 1.172 57.615 56.287 0.260 0.000 0.933 131 K CB -0.542 32.200 32.500 0.405 0.000 0.717 131 K HN 0.531 nan 8.250 nan 0.000 0.442 132 A N 1.664 124.678 122.820 0.322 0.000 1.898 132 A HA -0.191 4.203 4.320 0.123 0.000 0.216 132 A C 2.121 179.874 177.584 0.282 0.000 1.181 132 A CA 1.503 53.705 52.037 0.274 0.000 0.620 132 A CB -0.470 18.654 19.000 0.207 0.000 0.819 132 A HN 0.258 nan 8.150 nan 0.000 0.442 133 R N -0.170 120.438 120.500 0.181 0.000 2.105 133 R HA -0.213 4.201 4.340 0.123 0.000 0.239 133 R C 2.130 178.545 176.300 0.192 0.000 1.135 133 R CA 2.112 58.300 56.100 0.146 0.000 0.967 133 R CB -0.202 30.143 30.300 0.075 0.000 0.861 133 R HN 0.401 nan 8.270 nan 0.000 0.442 134 K N 0.657 121.152 120.400 0.157 0.000 2.025 134 K HA -0.043 4.351 4.320 0.123 0.000 0.207 134 K C 1.875 178.563 176.600 0.146 0.000 1.049 134 K CA 1.655 58.017 56.287 0.124 0.000 0.933 134 K CB -0.261 32.297 32.500 0.097 0.000 0.714 134 K HN 0.241 nan 8.250 nan 0.000 0.438 135 I N 0.087 120.751 120.570 0.156 0.000 2.151 135 I HA -0.320 3.924 4.170 0.123 0.000 0.243 135 I C 2.063 178.368 176.117 0.313 0.000 1.080 135 I CA 1.553 62.962 61.300 0.183 0.000 1.339 135 I CB -0.366 37.436 38.000 -0.329 0.000 1.039 135 I HN 0.233 nan 8.210 nan 0.000 0.409 136 Y N 1.622 122.063 120.300 0.234 0.000 2.081 136 Y HA -0.349 4.275 4.550 0.123 0.000 0.280 136 Y C 2.795 178.756 175.900 0.103 0.000 1.163 136 Y CA 2.472 60.697 58.100 0.208 0.000 1.135 136 Y CB -0.547 38.007 38.460 0.157 0.000 0.970 136 Y HN 0.101 nan 8.280 nan 0.000 0.498 137 T N -0.066 114.633 114.554 0.243 0.000 2.746 137 T HA -0.181 4.243 4.350 0.123 0.000 0.267 137 T C 1.364 176.024 174.700 -0.067 0.000 1.039 137 T CA 1.631 63.792 62.100 0.103 0.000 1.142 137 T CB -0.291 68.627 68.868 0.084 0.000 0.866 137 T HN 0.397 nan 8.240 nan 0.000 0.444 138 D N -0.082 120.227 120.400 -0.152 0.000 2.137 138 D HA 0.064 4.778 4.640 0.123 0.000 0.202 138 D C 1.330 177.232 176.300 -0.664 0.000 0.970 138 D CA 0.993 54.693 54.000 -0.499 0.000 0.837 138 D CB -0.003 40.304 40.800 -0.821 0.000 0.981 138 D HN 0.420 nan 8.370 nan 0.000 0.475 139 F N -1.053 118.866 119.950 -0.052 0.000 2.740 139 F HA 0.246 4.845 4.527 0.119 0.000 0.304 139 F C 1.791 177.445 175.800 -0.243 0.000 1.098 139 F CA -0.213 57.722 58.000 -0.107 0.000 1.258 139 F CB 0.460 39.460 39.000 0.001 0.000 1.061 139 F HN -0.181 nan 8.300 nan 0.000 0.598 140 I N -0.274 120.194 120.570 -0.170 0.000 3.300 140 I HA 0.029 4.273 4.170 0.123 0.000 0.279 140 I C 1.087 176.903 176.117 -0.502 0.000 1.172 140 I CA 0.130 61.197 61.300 -0.387 0.000 1.431 140 I CB -0.168 37.526 38.000 -0.510 0.000 1.240 140 I HN -0.021 nan 8.210 nan 0.000 0.453 141 E N 1.836 121.678 120.200 -0.596 0.000 2.408 141 E HA 0.288 4.712 4.350 0.123 0.000 0.259 141 E C 0.306 176.837 176.600 -0.114 0.000 1.110 141 E CA -0.489 55.726 56.400 -0.309 0.000 0.929 141 E CB 0.275 29.949 29.700 -0.043 0.000 0.971 141 E HN 0.095 nan 8.360 nan 0.000 0.438 142 K N 1.279 121.669 120.400 -0.018 0.000 2.491 142 K HA 0.238 4.632 4.320 0.123 0.000 0.279 142 K C 0.985 177.580 176.600 -0.008 0.000 1.026 142 K CA 0.958 57.251 56.287 0.010 0.000 1.070 142 K CB -1.557 30.974 32.500 0.052 0.000 0.887 142 K HN 1.089 nan 8.250 nan 0.000 0.481 143 E N -1.328 118.861 120.200 -0.018 0.000 3.070 143 E HA -0.012 4.411 4.350 0.123 0.000 0.285 143 E C 0.631 177.207 176.600 -0.041 0.000 0.972 143 E CA 1.773 58.159 56.400 -0.023 0.000 0.915 143 E CB -2.636 27.057 29.700 -0.012 0.000 1.466 143 E HN 2.534 nan 8.360 nan 0.000 0.432 144 A N -0.084 122.698 122.820 -0.063 0.000 2.520 144 A HA 0.494 4.888 4.320 0.123 0.000 0.235 144 A C -0.181 177.344 177.584 -0.099 0.000 1.065 144 A CA -0.070 51.909 52.037 -0.097 0.000 0.764 144 A CB 0.213 19.130 19.000 -0.139 0.000 1.002 144 A HN 0.246 nan 8.150 nan 0.000 0.502 145 P HA -0.093 nan 4.420 nan 0.000 0.215 145 P C 0.450 177.689 177.300 -0.101 0.000 1.153 145 P CA 1.324 64.363 63.100 -0.101 0.000 0.853 145 P CB 0.184 31.816 31.700 -0.113 0.000 0.788 146 K N 0.139 120.433 120.400 -0.176 0.000 2.814 146 K HA 0.149 4.543 4.320 0.123 0.000 0.213 146 K C 0.076 176.688 176.600 0.020 0.000 1.113 146 K CA -0.326 55.908 56.287 -0.087 0.000 1.145 146 K CB -0.308 32.062 32.500 -0.216 0.000 0.948 146 K HN 0.310 nan 8.250 nan 0.000 0.464 147 E N 1.907 122.090 120.200 -0.029 0.000 2.465 147 E HA -0.015 4.408 4.350 0.123 0.000 0.260 147 E C 0.110 176.703 176.600 -0.010 0.000 0.980 147 E CA -0.043 56.338 56.400 -0.032 0.000 0.927 147 E CB 0.407 30.078 29.700 -0.049 0.000 0.934 147 E HN 0.317 nan 8.360 nan 0.000 0.459 148 I N 0.454 120.987 120.570 -0.061 0.000 2.918 148 I HA 0.309 4.552 4.170 0.123 0.000 0.316 148 I C 0.045 176.103 176.117 -0.098 0.000 1.001 148 I CA -0.952 60.283 61.300 -0.109 0.000 1.142 148 I CB 1.643 39.466 38.000 -0.296 0.000 1.356 148 I HN 0.146 nan 8.210 nan 0.000 0.524 149 N N 4.099 122.757 118.700 -0.071 0.000 2.558 149 N HA 0.546 5.360 4.740 0.123 0.000 0.233 149 N C -0.639 174.846 175.510 -0.042 0.000 1.038 149 N CA -0.521 52.506 53.050 -0.039 0.000 0.934 149 N CB -0.014 38.466 38.487 -0.012 0.000 1.175 149 N HN 0.548 nan 8.380 nan 0.000 0.512 150 I N -1.136 119.406 120.570 -0.047 0.000 3.067 150 I HA 0.653 4.897 4.170 0.123 0.000 0.312 150 I C -0.087 176.039 176.117 0.015 0.000 1.073 150 I CA -1.276 60.011 61.300 -0.022 0.000 1.016 150 I CB 1.683 39.655 38.000 -0.046 0.000 1.227 150 I HN 0.274 nan 8.210 nan 0.000 0.456 151 D N 1.798 122.219 120.400 0.036 0.000 2.362 151 D HA -0.005 4.708 4.640 0.123 0.000 0.242 151 D C 0.506 176.864 176.300 0.097 0.000 1.132 151 D CA -0.260 53.786 54.000 0.077 0.000 0.907 151 D CB 1.282 42.126 40.800 0.073 0.000 1.195 151 D HN 0.737 nan 8.370 nan 0.000 0.429 152 F N 0.579 120.534 119.950 0.008 0.000 2.373 152 F HA -0.216 4.385 4.527 0.123 0.000 0.300 152 F C 1.907 177.722 175.800 0.024 0.000 1.080 152 F CA 1.444 59.453 58.000 0.015 0.000 1.417 152 F CB 0.229 39.237 39.000 0.013 0.000 1.070 152 F HN 0.237 nan 8.300 nan 0.000 0.546 153 Q N -1.256 118.577 119.800 0.054 0.000 2.297 153 Q HA 0.002 4.416 4.340 0.123 0.000 0.203 153 Q C 2.054 178.028 176.000 -0.042 0.000 0.931 153 Q CA 1.412 57.218 55.803 0.005 0.000 0.885 153 Q CB -0.749 28.036 28.738 0.078 0.000 0.991 153 Q HN 0.166 nan 8.270 nan 0.000 0.498 154 T N 1.411 115.954 114.554 -0.019 0.000 2.746 154 T HA -0.194 4.230 4.350 0.123 0.000 0.267 154 T C 1.634 176.305 174.700 -0.048 0.000 1.039 154 T CA 1.589 63.679 62.100 -0.018 0.000 1.142 154 T CB -0.134 68.740 68.868 0.011 0.000 0.866 154 T HN 0.281 nan 8.240 nan 0.000 0.444 155 K N 0.535 120.878 120.400 -0.094 0.000 2.026 155 K HA -0.154 4.240 4.320 0.123 0.000 0.208 155 K C 2.305 178.840 176.600 -0.110 0.000 1.048 155 K CA 1.669 57.896 56.287 -0.100 0.000 0.929 155 K CB -0.418 31.965 32.500 -0.194 0.000 0.713 155 K HN 0.225 nan 8.250 nan 0.000 0.439 156 T N 2.185 116.578 114.554 -0.269 0.000 2.665 156 T HA -0.172 4.251 4.350 0.123 0.000 0.268 156 T C 1.850 176.483 174.700 -0.112 0.000 1.035 156 T CA 1.704 63.667 62.100 -0.229 0.000 1.151 156 T CB -0.192 68.527 68.868 -0.248 0.000 0.862 156 T HN 0.189 nan 8.240 nan 0.000 0.438 157 L N -0.046 121.125 121.223 -0.086 0.000 2.056 157 L HA -0.037 4.377 4.340 0.123 0.000 0.207 157 L C 2.450 179.266 176.870 -0.089 0.000 1.078 157 L CA 1.062 55.861 54.840 -0.069 0.000 0.749 157 L CB -0.523 41.506 42.059 -0.051 0.000 0.901 157 L HN 0.281 nan 8.230 nan 0.000 0.433 158 I N -0.111 120.409 120.570 -0.083 0.000 2.099 158 I HA -0.336 3.908 4.170 0.123 0.000 0.239 158 I C 2.821 178.866 176.117 -0.120 0.000 1.066 158 I CA 1.390 62.613 61.300 -0.128 0.000 1.324 158 I CB -0.519 37.468 38.000 -0.022 0.000 1.037 158 I HN 0.211 nan 8.210 nan 0.000 0.401 159 A N 0.014 122.793 122.820 -0.067 0.000 1.948 159 A HA -0.299 4.094 4.320 0.123 0.000 0.220 159 A C 2.230 179.704 177.584 -0.183 0.000 1.177 159 A CA 1.858 53.753 52.037 -0.237 0.000 0.636 159 A CB -0.734 18.162 19.000 -0.174 0.000 0.815 159 A HN 0.541 nan 8.150 nan 0.000 0.449 160 Q N -0.900 118.828 119.800 -0.121 0.000 2.224 160 Q HA -0.114 4.300 4.340 0.123 0.000 0.203 160 Q C 1.237 177.182 176.000 -0.091 0.000 0.970 160 Q CA 1.259 57.006 55.803 -0.092 0.000 0.865 160 Q CB -0.091 28.606 28.738 -0.068 0.000 0.922 160 Q HN 0.615 nan 8.270 nan 0.000 0.445 161 N N 0.013 118.647 118.700 -0.110 0.000 2.325 161 N HA 0.088 4.902 4.740 0.123 0.000 0.182 161 N C 1.493 176.945 175.510 -0.097 0.000 1.088 161 N CA 0.252 53.242 53.050 -0.100 0.000 0.879 161 N CB 0.286 38.703 38.487 -0.117 0.000 0.983 161 N HN 0.215 nan 8.380 nan 0.000 0.471 162 I N 1.938 122.432 120.570 -0.127 0.000 2.248 162 I HA -0.367 3.877 4.170 0.123 0.000 0.248 162 I C 2.844 178.937 176.117 -0.039 0.000 1.107 162 I CA 1.840 63.084 61.300 -0.094 0.000 1.373 162 I CB -0.443 37.468 38.000 -0.149 0.000 1.055 162 I HN 0.270 nan 8.210 nan 0.000 0.418 163 Q N 0.726 120.495 119.800 -0.051 0.000 2.079 163 Q HA -0.144 4.269 4.340 0.123 0.000 0.200 163 Q C 1.846 177.840 176.000 -0.010 0.000 0.974 163 Q CA 1.820 57.606 55.803 -0.028 0.000 0.840 163 Q CB -1.080 27.636 28.738 -0.036 0.000 0.898 163 Q HN 0.710 nan 8.270 nan 0.000 0.430 164 E N -0.308 119.883 120.200 -0.014 0.000 2.939 164 E HA 0.700 5.124 4.350 0.123 0.000 0.215 164 E C 0.460 177.065 176.600 0.008 0.000 1.025 164 E CA 0.092 56.490 56.400 -0.004 0.000 1.259 164 E CB -0.372 29.320 29.700 -0.013 0.000 1.228 164 E HN 1.055 nan 8.360 nan 0.000 0.443 165 A N 0.989 123.829 122.820 0.034 0.000 2.561 165 A HA 0.498 4.892 4.320 0.123 0.000 0.234 165 A C 1.093 178.728 177.584 0.085 0.000 1.055 165 A CA 0.835 52.922 52.037 0.084 0.000 0.756 165 A CB 0.005 19.131 19.000 0.209 0.000 0.986 165 A HN 0.895 nan 8.150 nan 0.000 0.505 166 T N -1.537 113.074 114.554 0.095 0.000 2.883 166 T HA 0.458 4.882 4.350 0.123 0.000 0.284 166 T C 1.227 175.981 174.700 0.091 0.000 1.041 166 T CA 0.244 62.371 62.100 0.045 0.000 1.007 166 T CB 1.168 70.043 68.868 0.012 0.000 1.220 166 T HN 0.928 nan 8.240 nan 0.000 0.552 167 S N -0.553 115.126 115.700 -0.036 0.000 2.419 167 S HA 0.042 4.585 4.470 0.123 0.000 0.235 167 S C 1.717 176.409 174.600 0.153 0.000 1.019 167 S CA 1.505 59.668 58.200 -0.062 0.000 0.982 167 S CB -1.190 61.947 63.200 -0.107 0.000 0.789 167 S HN 1.033 nan 8.310 nan 0.000 0.490 168 G N -0.615 108.257 108.800 0.120 0.000 3.523 168 G HA2 0.097 4.131 3.960 0.123 0.000 0.270 168 G HA3 0.097 4.131 3.960 0.123 0.000 0.270 168 G C 1.108 176.057 174.900 0.081 0.000 1.134 168 G CA 0.216 45.381 45.100 0.108 0.000 0.825 168 G HN 0.541 nan 8.290 nan 0.000 0.534 169 C N -0.410 118.952 119.300 0.103 0.000 2.413 169 C HA 0.000 4.534 4.460 0.123 0.000 0.277 169 C C 1.768 176.524 174.990 -0.389 0.000 1.265 169 C CA 0.777 59.671 59.018 -0.207 0.000 1.752 169 C CB -0.660 26.834 27.740 -0.410 0.000 1.998 169 C HN 0.463 nan 8.230 nan 0.000 0.489 170 F N 0.611 120.581 119.950 0.033 0.000 2.668 170 F HA 0.172 4.775 4.527 0.127 0.000 0.301 170 F C 2.110 177.947 175.800 0.062 0.000 1.106 170 F CA 0.608 58.628 58.000 0.033 0.000 1.289 170 F CB -0.600 38.353 39.000 -0.079 0.000 1.006 170 F HN 0.252 nan 8.300 nan 0.000 0.535 171 T N -3.251 111.409 114.554 0.177 0.000 2.674 171 T HA -0.198 4.225 4.350 0.123 0.000 0.265 171 T C 2.065 176.848 174.700 0.138 0.000 1.039 171 T CA 2.126 64.303 62.100 0.128 0.000 1.150 171 T CB -0.854 68.061 68.868 0.078 0.000 0.864 171 T HN 0.180 nan 8.240 nan 0.000 0.427 172 T N 2.447 117.071 114.554 0.116 0.000 2.665 172 T HA -0.037 4.386 4.350 0.123 0.000 0.268 172 T C 2.462 177.257 174.700 0.160 0.000 1.035 172 T CA 1.649 63.816 62.100 0.112 0.000 1.151 172 T CB -0.946 67.968 68.868 0.075 0.000 0.862 172 T HN 0.627 nan 8.240 nan 0.000 0.438 173 A N 0.867 123.815 122.820 0.213 0.000 1.930 173 A HA -0.123 4.270 4.320 0.123 0.000 0.217 173 A C 2.274 180.102 177.584 0.407 0.000 1.175 173 A CA 1.822 54.021 52.037 0.269 0.000 0.627 173 A CB -0.702 18.493 19.000 0.326 0.000 0.815 173 A HN 0.589 nan 8.150 nan 0.000 0.443 174 Q N -0.302 119.747 119.800 0.416 0.000 2.079 174 Q HA -0.174 4.240 4.340 0.123 0.000 0.200 174 Q C 2.269 178.500 176.000 0.385 0.000 0.974 174 Q CA 2.101 58.133 55.803 0.382 0.000 0.840 174 Q CB -0.127 28.682 28.738 0.117 0.000 0.898 174 Q HN 0.471 nan 8.270 nan 0.000 0.430 175 K N 0.360 120.925 120.400 0.275 0.000 2.097 175 K HA -0.080 4.314 4.320 0.123 0.000 0.205 175 K C 2.150 178.918 176.600 0.279 0.000 1.050 175 K CA 1.220 57.661 56.287 0.257 0.000 0.938 175 K CB -0.400 32.193 32.500 0.156 0.000 0.718 175 K HN 0.331 nan 8.250 nan 0.000 0.442 176 R N 0.416 121.052 120.500 0.227 0.000 2.080 176 R HA -0.066 4.348 4.340 0.123 0.000 0.236 176 R C 2.221 178.645 176.300 0.208 0.000 1.137 176 R CA 2.111 58.320 56.100 0.181 0.000 0.943 176 R CB -0.980 29.401 30.300 0.135 0.000 0.846 176 R HN 0.333 nan 8.270 nan 0.000 0.431 177 V N 0.462 120.541 119.914 0.274 0.000 2.358 177 V HA -0.251 3.943 4.120 0.123 0.000 0.246 177 V C 2.133 178.410 176.094 0.305 0.000 1.047 177 V CA 1.884 64.357 62.300 0.289 0.000 1.035 177 V CB -0.771 31.308 31.823 0.428 0.000 0.658 177 V HN 0.356 nan 8.190 nan 0.000 0.452 178 Y N 1.291 121.765 120.300 0.289 0.000 2.097 178 Y HA -0.300 4.323 4.550 0.121 0.000 0.282 178 Y C 2.784 178.770 175.900 0.144 0.000 1.152 178 Y CA 2.291 60.527 58.100 0.226 0.000 1.136 178 Y CB -0.262 38.379 38.460 0.302 0.000 0.975 178 Y HN 0.217 nan 8.280 nan 0.000 0.498 179 S N 0.761 116.632 115.700 0.285 0.000 2.423 179 S HA -0.144 4.400 4.470 0.123 0.000 0.231 179 S C 1.923 176.524 174.600 0.002 0.000 1.014 179 S CA 0.937 59.220 58.200 0.138 0.000 0.965 179 S CB -0.535 62.775 63.200 0.184 0.000 0.785 179 S HN 0.458 nan 8.310 nan 0.000 0.495 180 L N 1.770 123.015 121.223 0.038 0.000 1.970 180 L HA -0.079 4.335 4.340 0.123 0.000 0.212 180 L C 2.028 178.864 176.870 -0.056 0.000 1.071 180 L CA 2.046 56.894 54.840 0.012 0.000 0.751 180 L CB -1.071 41.020 42.059 0.053 0.000 0.889 180 L HN 0.385 nan 8.230 nan 0.000 0.432 181 M N -0.564 118.985 119.600 -0.086 0.000 2.086 181 M HA -0.240 4.314 4.480 0.123 0.000 0.261 181 M C 2.113 178.068 176.300 -0.574 0.000 1.067 181 M CA 1.924 57.140 55.300 -0.140 0.000 1.116 181 M CB -0.487 32.155 32.600 0.070 0.000 1.348 181 M HN 0.321 nan 8.290 nan 0.000 0.407 182 E N 0.957 120.630 120.200 -0.880 0.000 2.058 182 E HA -0.216 4.208 4.350 0.123 0.000 0.194 182 E C 1.194 177.522 176.600 -0.454 0.000 0.997 182 E CA 1.695 57.422 56.400 -1.123 0.000 0.801 182 E CB 0.029 29.297 29.700 -0.719 0.000 0.746 182 E HN 0.542 nan 8.360 nan 0.000 0.450 183 N N -0.573 117.987 118.700 -0.234 0.000 2.422 183 N HA 0.026 4.840 4.740 0.123 0.000 0.181 183 N C 0.879 176.352 175.510 -0.061 0.000 1.080 183 N CA 0.550 53.542 53.050 -0.096 0.000 0.893 183 N CB 0.267 38.729 38.487 -0.042 0.000 0.973 183 N HN 0.153 nan 8.380 nan 0.000 0.456 184 N N -1.197 117.462 118.700 -0.069 0.000 3.170 184 N HA 0.034 4.848 4.740 0.123 0.000 0.235 184 N C 1.259 176.801 175.510 0.054 0.000 1.037 184 N CA 0.537 53.585 53.050 -0.003 0.000 1.160 184 N CB 0.039 38.532 38.487 0.010 0.000 1.606 184 N HN -0.000 nan 8.380 nan 0.000 0.580 185 S N -0.462 115.301 115.700 0.105 0.000 2.406 185 S HA -0.124 4.420 4.470 0.123 0.000 0.228 185 S C 1.900 176.743 174.600 0.405 0.000 1.020 185 S CA 0.637 59.008 58.200 0.286 0.000 0.965 185 S CB -0.745 62.624 63.200 0.281 0.000 0.798 185 S HN 0.489 nan 8.310 nan 0.000 0.488 186 Y N 4.201 124.526 120.300 0.042 0.000 2.089 186 Y HA 0.035 4.657 4.550 0.119 0.000 0.282 186 Y C -1.115 174.760 175.900 -0.042 0.000 1.139 186 Y CA 1.062 59.091 58.100 -0.118 0.000 1.123 186 Y CB -1.625 36.391 38.460 -0.740 0.000 0.980 186 Y HN 0.179 nan 8.280 nan 0.000 0.493 187 P HA -0.205 nan 4.420 nan 0.000 0.217 187 P C 1.440 178.634 177.300 -0.176 0.000 1.148 187 P CA 2.255 65.179 63.100 -0.293 0.000 0.834 187 P CB -0.162 31.456 31.700 -0.137 0.000 0.783 188 R N -1.816 118.667 120.500 -0.028 0.000 2.093 188 R HA -0.061 4.353 4.340 0.123 0.000 0.224 188 R C 2.231 178.427 176.300 -0.173 0.000 1.101 188 R CA 0.829 56.959 56.100 0.049 0.000 0.979 188 R CB -0.839 29.632 30.300 0.285 0.000 0.877 188 R HN 0.156 nan 8.270 nan 0.000 0.441 189 F N 1.518 121.168 119.950 -0.500 0.000 2.065 189 F HA -0.259 4.339 4.527 0.118 0.000 0.298 189 F C 1.820 177.275 175.800 -0.576 0.000 1.112 189 F CA 1.608 59.051 58.000 -0.927 0.000 1.212 189 F CB -0.181 38.585 39.000 -0.390 0.000 0.975 189 F HN -0.034 nan 8.300 nan 0.000 0.476 190 L N -0.079 120.782 121.223 -0.604 0.000 2.191 190 L HA -0.179 4.235 4.340 0.123 0.000 0.212 190 L C 1.942 178.656 176.870 -0.260 0.000 1.103 190 L CA 1.452 55.916 54.840 -0.626 0.000 0.769 190 L CB -0.676 41.073 42.059 -0.517 0.000 0.908 190 L HN 0.245 nan 8.230 nan 0.000 0.438 191 E N -0.275 119.792 120.200 -0.223 0.000 2.478 191 E HA -0.008 4.416 4.350 0.123 0.000 0.194 191 E C 0.890 177.445 176.600 -0.074 0.000 1.045 191 E CA 0.017 56.355 56.400 -0.103 0.000 0.868 191 E CB 0.232 29.894 29.700 -0.065 0.000 0.885 191 E HN 0.418 nan 8.360 nan 0.000 0.505 192 S N 0.467 116.080 115.700 -0.145 0.000 2.572 192 S HA 0.039 4.583 4.470 0.123 0.000 0.279 192 S C 0.912 175.523 174.600 0.019 0.000 1.341 192 S CA -0.472 57.713 58.200 -0.026 0.000 1.043 192 S CB 1.437 64.591 63.200 -0.076 0.000 0.887 192 S HN 0.084 nan 8.310 nan 0.000 0.516 193 E N 0.470 120.717 120.200 0.079 0.000 2.118 193 E HA -0.121 4.303 4.350 0.123 0.000 0.195 193 E C 1.367 178.015 176.600 0.080 0.000 0.992 193 E CA 1.355 57.790 56.400 0.059 0.000 0.804 193 E CB -0.256 29.487 29.700 0.072 0.000 0.741 193 E HN 0.807 nan 8.360 nan 0.000 0.458 194 F N 0.305 120.260 119.950 0.009 0.000 2.095 194 F HA -0.281 4.309 4.527 0.105 0.000 0.298 194 F C 2.128 177.925 175.800 -0.005 0.000 1.104 194 F CA 1.691 59.711 58.000 0.033 0.000 1.232 194 F CB -0.533 38.543 39.000 0.126 0.000 0.987 194 F HN 0.060 nan 8.300 nan 0.000 0.475 195 Y N 0.707 120.779 120.300 -0.380 0.000 2.293 195 Y HA -0.196 4.424 4.550 0.116 0.000 0.291 195 Y C 2.409 178.086 175.900 -0.373 0.000 1.137 195 Y CA 1.445 59.210 58.100 -0.558 0.000 1.202 195 Y CB -0.265 37.676 38.460 -0.865 0.000 0.990 195 Y HN 0.108 nan 8.280 nan 0.000 0.537 196 Q N 0.315 119.895 119.800 -0.367 0.000 2.050 196 Q HA -0.189 4.225 4.340 0.123 0.000 0.202 196 Q C 2.239 178.022 176.000 -0.362 0.000 0.980 196 Q CA 1.897 57.480 55.803 -0.366 0.000 0.840 196 Q CB -1.243 27.387 28.738 -0.180 0.000 0.898 196 Q HN 0.816 nan 8.270 nan 0.000 0.424 197 D N 1.262 121.497 120.400 -0.275 0.000 2.182 197 D HA -0.065 4.649 4.640 0.123 0.000 0.201 197 D C 2.167 178.285 176.300 -0.304 0.000 0.986 197 D CA 1.183 55.044 54.000 -0.232 0.000 0.847 197 D CB -0.439 40.274 40.800 -0.145 0.000 0.942 197 D HN 0.182 nan 8.370 nan 0.000 0.467 198 L N -0.263 120.699 121.223 -0.434 0.000 2.141 198 L HA -0.083 4.331 4.340 0.123 0.000 0.209 198 L C 2.627 179.227 176.870 -0.449 0.000 1.094 198 L CA 0.926 55.510 54.840 -0.426 0.000 0.763 198 L CB -0.254 41.542 42.059 -0.439 0.000 0.908 198 L HN 0.406 nan 8.230 nan 0.000 0.437 199 C N -1.193 117.766 119.300 -0.570 0.000 2.468 199 C HA -0.061 4.472 4.460 0.123 0.000 0.277 199 C C 1.630 176.426 174.990 -0.322 0.000 1.400 199 C CA -0.245 58.473 59.018 -0.500 0.000 1.770 199 C CB -0.638 26.731 27.740 -0.619 0.000 1.905 199 C HN 0.202 nan 8.230 nan 0.000 0.519 200 K N 2.463 122.698 120.400 -0.274 0.000 2.416 200 K HA 0.083 4.477 4.320 0.123 0.000 0.283 200 K C 0.015 176.518 176.600 -0.161 0.000 1.037 200 K CA 0.255 56.428 56.287 -0.190 0.000 0.995 200 K CB -0.144 32.260 32.500 -0.160 0.000 0.938 200 K HN 0.465 nan 8.250 nan 0.000 0.475 201 K N 4.965 125.285 120.400 -0.133 0.000 2.249 201 K HA 0.284 4.678 4.320 0.123 0.000 0.280 201 K C -1.848 174.700 176.600 -0.086 0.000 1.033 201 K CA -1.366 54.857 56.287 -0.108 0.000 0.946 201 K CB 0.785 33.229 32.500 -0.093 0.000 1.005 201 K HN 0.550 nan 8.250 nan 0.000 0.469 202 P HA 0.155 nan 4.420 nan 0.000 0.289 202 P C -0.632 176.639 177.300 -0.048 0.000 1.299 202 P CA -0.389 62.676 63.100 -0.060 0.000 0.766 202 P CB 0.583 32.252 31.700 -0.052 0.000 1.226 203 Q N 0.000 119.776 119.800 -0.039 0.000 2.315 203 Q HA 0.000 4.414 4.340 0.123 0.000 0.214 203 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 203 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 203 Q HN 0.000 nan 8.270 nan 0.000 0.481