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 2b66_1_E DATA FIRST_RESID 38 DATA SEQUENCE VQGFAGYKAG MTXXXXXXXX XXXPREGMET VPVTVIETPP MRAVALRAYE DATA SEQUENCE XXXXXQRPLT EVWTDEFHSE LDRTLXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXSDRLDHA LDIVEDGGEH DATA SEQUENCE AMNXIFRAGE YADVAGVTKG KGTQGPVKRW GVQKRKGKHA RQGWRRRIGN DATA SEQUENCE LGPWNPSRVR STVPQQGQTG YHQRTELNKR LIDIGEGXXX XXXXXXXXXX DATA SEQUENCE XXXGPYTLVK GSVPGPDKRL VPFFRXAVRP NDQ 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.037 176.094 -0.096 0.000 1.182 38 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 38 V CB 0.000 31.837 31.823 0.023 0.000 1.184 39 Q N 1.016 120.734 119.800 -0.136 0.000 2.391 39 Q HA 0.060 4.400 4.340 -0.000 0.000 0.351 39 Q C 0.557 176.333 176.000 -0.374 0.000 1.308 39 Q CA 1.946 57.631 55.803 -0.196 0.000 1.007 39 Q CB -1.065 27.602 28.738 -0.118 0.000 1.115 39 Q HN 1.631 nan 8.270 nan 0.000 0.302 40 G N 1.202 109.534 108.800 -0.781 0.000 1.930 40 G HA2 0.280 4.240 3.960 -0.000 0.000 0.054 40 G HA3 0.280 4.240 3.960 -0.000 0.000 0.054 40 G C -1.229 172.048 174.900 -2.705 0.000 0.902 40 G CA -0.312 43.873 45.100 -1.525 0.000 1.168 40 G HN 1.030 nan 8.290 nan 0.000 0.383 41 F N -0.567 119.207 119.950 -0.293 0.000 2.680 41 F HA 0.565 5.092 4.527 -0.000 0.000 0.314 41 F C -0.110 175.342 175.800 -0.580 0.000 1.055 41 F CA -0.362 57.320 58.000 -0.530 0.000 0.918 41 F CB 0.254 38.637 39.000 -1.029 0.000 1.363 41 F HN 1.922 nan 8.300 nan 0.000 0.501 42 A N 1.181 124.084 122.820 0.138 0.000 2.549 42 A HA 0.939 5.259 4.320 -0.000 0.000 0.291 42 A C -0.722 176.975 177.584 0.190 0.000 1.034 42 A CA -0.083 52.184 52.037 0.383 0.000 0.655 42 A CB 1.148 20.268 19.000 0.199 0.000 1.299 42 A HN 2.216 nan 8.150 nan 0.000 0.427 43 G N -0.942 107.885 108.800 0.044 0.000 2.588 43 G HA2 0.584 4.544 3.960 -0.000 0.000 0.281 43 G HA3 0.584 4.544 3.960 -0.000 0.000 0.281 43 G C -1.850 173.140 174.900 0.150 0.000 1.223 43 G CA -0.294 44.827 45.100 0.035 0.000 0.871 43 G HN 0.898 nan 8.290 nan 0.000 0.492 44 Y N 0.503 120.744 120.300 -0.099 0.000 2.650 44 Y HA 0.592 5.142 4.550 0.000 0.000 0.331 44 Y C 0.562 176.427 175.900 -0.059 0.000 1.082 44 Y CA -1.262 56.789 58.100 -0.081 0.000 1.171 44 Y CB 1.448 39.878 38.460 -0.050 0.000 1.326 44 Y HN 0.227 nan 8.280 nan 0.000 0.513 45 K N 1.023 121.418 120.400 -0.009 0.000 2.349 45 K HA 0.408 4.728 4.320 -0.000 0.000 0.288 45 K C 0.293 176.877 176.600 -0.026 0.000 1.058 45 K CA 0.167 56.426 56.287 -0.045 0.000 0.953 45 K CB 1.151 33.598 32.500 -0.087 0.000 0.997 45 K HN 0.780 nan 8.250 nan 0.000 0.477 46 A N 3.402 126.187 122.820 -0.058 0.000 1.835 46 A HA 0.264 4.584 4.320 -0.000 0.000 0.213 46 A C 0.948 178.484 177.584 -0.080 0.000 1.210 46 A CA 1.476 53.452 52.037 -0.102 0.000 0.605 46 A CB -0.254 18.657 19.000 -0.149 0.000 0.860 46 A HN 0.862 nan 8.150 nan 0.000 0.447 47 G N -2.296 106.463 108.800 -0.068 0.000 2.359 47 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 47 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 47 G C -0.655 174.215 174.900 -0.050 0.000 1.300 47 G CA -0.289 44.778 45.100 -0.054 0.000 0.888 47 G HN 1.123 nan 8.290 nan 0.000 0.541 48 M N -0.724 118.852 119.600 -0.040 0.000 2.644 48 M HA 0.957 5.437 4.480 -0.000 0.000 0.304 48 M C -0.113 176.168 176.300 -0.031 0.000 1.215 48 M CA -0.177 55.102 55.300 -0.035 0.000 0.871 48 M CB 2.506 35.088 32.600 -0.029 0.000 1.740 48 M HN 1.912 nan 8.290 nan 0.000 0.464 62 R N 1.440 121.933 120.500 -0.012 0.000 1.094 62 R HA 0.069 4.409 4.340 -0.000 0.000 0.425 62 R C -0.012 176.282 176.300 -0.009 0.000 1.354 62 R CA 1.053 57.147 56.100 -0.010 0.000 1.170 62 R CB -1.266 29.027 30.300 -0.011 0.000 3.409 62 R HN 0.942 nan 8.270 nan 0.000 0.505 63 E N -0.430 119.766 120.200 -0.007 0.000 2.976 63 E HA -0.195 4.155 4.350 -0.000 0.000 0.267 63 E C 0.749 177.345 176.600 -0.005 0.000 1.370 63 E CA 1.931 58.328 56.400 -0.006 0.000 1.716 63 E CB -1.737 27.959 29.700 -0.006 0.000 1.988 63 E HN 1.874 nan 8.360 nan 0.000 0.551 64 G N -0.494 108.303 108.800 -0.005 0.000 2.527 64 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.262 64 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.262 64 G C 0.630 175.529 174.900 -0.003 0.000 1.153 64 G CA 1.836 46.933 45.100 -0.004 0.000 0.954 64 G HN 1.156 nan 8.290 nan 0.000 0.552 65 M N -0.282 119.317 119.600 -0.002 0.000 2.195 65 M HA 0.333 4.813 4.480 -0.000 0.000 0.243 65 M C 1.949 178.249 176.300 -0.001 0.000 1.313 65 M CA 1.760 57.059 55.300 -0.001 0.000 1.077 65 M CB -0.323 32.277 32.600 0.000 0.000 1.664 65 M HN 0.623 nan 8.290 nan 0.000 0.584 66 E N 0.755 120.955 120.200 -0.000 0.000 2.364 66 E HA 0.190 4.540 4.350 -0.000 0.000 0.196 66 E C -0.435 176.164 176.600 -0.002 0.000 0.990 66 E CA 0.844 57.244 56.400 -0.000 0.000 0.886 66 E CB 0.340 30.041 29.700 0.001 0.000 0.866 66 E HN 0.542 nan 8.360 nan 0.000 0.493 67 T N -2.128 112.424 114.554 -0.003 0.000 0.616 67 T HA -0.025 4.325 4.350 -0.000 0.000 0.772 67 T C -0.714 173.983 174.700 -0.005 0.000 0.996 67 T CA -0.658 61.439 62.100 -0.004 0.000 4.055 67 T CB -0.612 68.253 68.868 -0.004 0.000 2.299 67 T HN 0.037 nan 8.240 nan 0.000 0.399 68 V N 2.330 122.239 119.914 -0.008 0.000 2.966 68 V HA 0.699 4.819 4.120 -0.000 0.000 0.288 68 V C -2.637 173.449 176.094 -0.013 0.000 1.380 68 V CA -1.251 61.044 62.300 -0.009 0.000 0.966 68 V CB 2.824 34.641 31.823 -0.010 0.000 1.115 68 V HN 1.069 nan 8.190 nan 0.000 0.436 69 P HA 0.684 nan 4.420 nan 0.000 0.300 69 P C -0.840 176.447 177.300 -0.021 0.000 1.326 69 P CA -0.243 62.847 63.100 -0.016 0.000 0.844 69 P CB 2.477 34.169 31.700 -0.014 0.000 0.992 70 V N 1.683 121.582 119.914 -0.024 0.000 5.994 70 V HA 0.703 4.823 4.120 -0.000 0.000 0.290 70 V C 0.070 176.145 176.094 -0.031 0.000 1.597 70 V CA -0.082 62.200 62.300 -0.029 0.000 0.696 70 V CB 1.362 33.165 31.823 -0.033 0.000 1.436 70 V HN 0.832 nan 8.190 nan 0.000 0.409 71 T N -0.826 113.706 114.554 -0.037 0.000 2.977 71 T HA 0.546 4.896 4.350 -0.000 0.000 0.345 71 T C -1.141 173.528 174.700 -0.051 0.000 1.562 71 T CA -0.221 61.853 62.100 -0.043 0.000 1.090 71 T CB 1.021 69.865 68.868 -0.041 0.000 1.383 71 T HN 1.286 nan 8.240 nan 0.000 0.484 72 V N 0.498 120.375 119.914 -0.061 0.000 2.716 72 V HA 0.913 5.033 4.120 -0.000 0.000 0.304 72 V C -0.901 175.146 176.094 -0.077 0.000 1.053 72 V CA -0.956 61.300 62.300 -0.073 0.000 0.984 72 V CB 1.000 32.758 31.823 -0.109 0.000 1.021 72 V HN 0.923 nan 8.190 nan 0.000 0.467 73 I N 3.156 123.698 120.570 -0.048 0.000 2.571 73 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 73 I C -0.470 175.783 176.117 0.227 0.000 1.115 73 I CA -1.111 60.181 61.300 -0.012 0.000 1.045 73 I CB 1.759 39.687 38.000 -0.120 0.000 1.238 73 I HN 0.935 nan 8.210 nan 0.000 0.424 74 E N 3.874 124.240 120.200 0.277 0.000 2.197 74 E HA 0.742 5.092 4.350 -0.000 0.000 0.281 74 E C -0.946 175.876 176.600 0.371 0.000 0.995 74 E CA -0.642 56.292 56.400 0.891 0.000 0.808 74 E CB 2.007 32.032 29.700 0.541 0.000 1.093 74 E HN 0.540 nan 8.360 nan 0.000 0.394 75 T N 3.977 118.537 114.554 0.010 0.000 3.976 75 T HA 0.120 4.470 4.350 -0.000 0.000 0.365 75 T C -2.632 171.952 174.700 -0.193 0.000 0.833 75 T CA -0.690 61.370 62.100 -0.067 0.000 0.982 75 T CB 1.019 69.914 68.868 0.046 0.000 1.266 75 T HN 0.345 nan 8.240 nan 0.000 0.441 76 P HA 0.376 nan 4.420 nan 0.000 0.313 76 P C -2.707 174.552 177.300 -0.069 0.000 1.419 76 P CA 0.159 63.163 63.100 -0.160 0.000 0.842 76 P CB -0.743 30.865 31.700 -0.153 0.000 2.041 77 P HA 0.307 nan 4.420 nan 0.000 0.241 77 P C 0.009 177.187 177.300 -0.203 0.000 1.696 77 P CA -0.364 62.668 63.100 -0.113 0.000 1.175 77 P CB 0.197 31.787 31.700 -0.183 0.000 1.551 78 M N 3.121 122.688 119.600 -0.055 0.000 3.698 78 M HA 0.063 4.543 4.480 -0.000 0.000 0.183 78 M C 0.694 176.967 176.300 -0.045 0.000 1.633 78 M CA 0.576 55.872 55.300 -0.008 0.000 1.740 78 M CB -1.584 31.073 32.600 0.095 0.000 1.191 78 M HN 0.438 nan 8.290 nan 0.000 0.535 79 R N 0.186 120.459 120.500 -0.377 0.000 3.411 79 R HA -0.175 4.165 4.340 -0.000 0.000 0.632 79 R C -0.174 176.336 176.300 0.351 0.000 0.241 79 R CA 1.107 57.013 56.100 -0.324 0.000 1.943 79 R CB -0.605 29.687 30.300 -0.013 0.000 0.855 79 R HN 0.685 nan 8.270 nan 0.000 0.627 80 A N 0.268 123.479 122.820 0.650 0.000 2.410 80 A HA 0.491 4.811 4.320 -0.000 0.000 0.289 80 A C -0.568 177.165 177.584 0.249 0.000 1.200 80 A CA -0.461 51.924 52.037 0.580 0.000 0.751 80 A CB 1.149 20.360 19.000 0.352 0.000 1.161 80 A HN 0.629 nan 8.150 nan 0.000 0.459 81 V N 1.438 121.481 119.914 0.216 0.000 2.304 81 V HA 0.688 4.808 4.120 -0.000 0.000 0.262 81 V C 0.753 176.758 176.094 -0.149 0.000 1.061 81 V CA 0.158 62.552 62.300 0.158 0.000 0.872 81 V CB -0.977 31.157 31.823 0.519 0.000 1.077 81 V HN 2.689 nan 8.190 nan 0.000 0.480 82 A N 4.328 127.020 122.820 -0.214 0.000 5.585 82 A HA -0.117 4.203 4.320 -0.000 0.000 0.295 82 A C 0.000 177.475 177.584 -0.181 0.000 1.985 82 A CA 1.528 53.399 52.037 -0.276 0.000 0.716 82 A CB -1.536 17.169 19.000 -0.491 0.000 1.237 82 A HN 1.809 nan 8.150 nan 0.000 0.371 83 L N -2.120 118.983 121.223 -0.201 0.000 3.285 83 L HA 0.273 4.613 4.340 -0.000 0.000 0.232 83 L C -0.559 176.195 176.870 -0.194 0.000 0.996 83 L CA -1.207 53.538 54.840 -0.159 0.000 1.046 83 L CB 1.078 43.064 42.059 -0.121 0.000 1.549 83 L HN 0.786 nan 8.230 nan 0.000 0.427 84 R N 1.964 122.349 120.500 -0.191 0.000 2.316 84 R HA 0.753 5.093 4.340 -0.000 0.000 0.314 84 R C -0.353 175.721 176.300 -0.377 0.000 1.069 84 R CA 0.002 55.926 56.100 -0.293 0.000 0.959 84 R CB 0.847 31.017 30.300 -0.217 0.000 0.987 84 R HN 0.678 nan 8.270 nan 0.000 0.446 85 A N 3.231 125.695 122.820 -0.593 0.000 2.565 85 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 85 A C -1.380 175.845 177.584 -0.598 0.000 1.062 85 A CA -0.737 50.993 52.037 -0.512 0.000 0.723 85 A CB 0.793 19.662 19.000 -0.218 0.000 1.282 85 A HN 0.649 nan 8.150 nan 0.000 0.400 86 Y N 0.715 121.001 120.300 -0.023 0.000 2.681 86 Y HA 0.321 4.871 4.550 -0.000 0.000 0.267 86 Y C 0.684 176.574 175.900 -0.017 0.000 1.166 86 Y CA -0.624 57.465 58.100 -0.019 0.000 1.209 86 Y CB -0.393 38.058 38.460 -0.015 0.000 1.161 86 Y HN 0.759 nan 8.280 nan 0.000 0.534 94 R N -0.353 120.164 120.500 0.029 0.000 4.217 94 R HA 0.219 4.559 4.340 -0.000 0.000 0.251 94 R C -2.933 173.400 176.300 0.055 0.000 0.929 94 R CA -1.102 55.019 56.100 0.034 0.000 0.710 94 R CB 0.397 30.710 30.300 0.021 0.000 1.905 94 R HN -0.178 nan 8.270 nan 0.000 0.380 95 P HA 0.299 nan 4.420 nan 0.000 0.284 95 P C -1.007 176.311 177.300 0.029 0.000 1.343 95 P CA 0.289 63.430 63.100 0.068 0.000 0.826 95 P CB 0.380 32.113 31.700 0.056 0.000 0.956 96 L N 3.655 124.880 121.223 0.003 0.000 2.381 96 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 96 L C 1.199 177.971 176.870 -0.163 0.000 0.997 96 L CA -0.225 54.569 54.840 -0.078 0.000 0.818 96 L CB 2.628 44.628 42.059 -0.097 0.000 1.310 96 L HN 0.391 nan 8.230 nan 0.000 0.416 97 T N -1.219 113.239 114.554 -0.160 0.000 3.714 97 T HA 0.155 4.505 4.350 -0.000 0.000 0.244 97 T C -0.473 174.102 174.700 -0.209 0.000 0.900 97 T CA -0.414 61.575 62.100 -0.185 0.000 1.114 97 T CB 0.426 69.244 68.868 -0.083 0.000 1.072 97 T HN 0.412 nan 8.240 nan 0.000 0.379 98 E N 1.625 121.705 120.200 -0.200 0.000 2.241 98 E HA 0.762 5.112 4.350 -0.000 0.000 0.263 98 E C -0.963 175.272 176.600 -0.608 0.000 0.882 98 E CA -0.835 55.319 56.400 -0.410 0.000 0.769 98 E CB 2.778 32.401 29.700 -0.129 0.000 1.185 98 E HN 0.377 nan 8.360 nan 0.000 0.415 99 V N 1.444 120.822 119.914 -0.893 0.000 3.369 99 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 99 V C -1.059 174.272 176.094 -1.271 0.000 1.184 99 V CA -0.877 60.975 62.300 -0.747 0.000 1.013 99 V CB 1.120 32.740 31.823 -0.339 0.000 1.230 99 V HN 0.814 nan 8.190 nan 0.000 0.464 100 W N -0.466 120.884 121.300 0.083 0.000 2.272 100 W HA 0.332 4.992 4.660 0.000 0.000 0.286 100 W C -0.113 176.467 176.519 0.102 0.000 1.052 100 W CA -0.441 56.997 57.345 0.155 0.000 1.017 100 W CB 0.576 30.172 29.460 0.227 0.000 0.874 100 W HN 0.500 nan 8.180 nan 0.000 0.264 101 T N -1.512 113.138 114.554 0.160 0.000 3.855 101 T HA 0.188 4.537 4.350 -0.000 0.000 0.306 101 T C 0.089 174.712 174.700 -0.129 0.000 1.575 101 T CA -0.509 61.608 62.100 0.029 0.000 1.214 101 T CB -0.344 68.512 68.868 -0.020 0.000 1.262 101 T HN 0.163 nan 8.240 nan 0.000 0.883 102 D N 2.886 123.176 120.400 -0.183 0.000 3.968 102 D HA -0.117 4.523 4.640 -0.000 0.000 0.171 102 D C 0.739 176.599 176.300 -0.733 0.000 1.016 102 D CA 1.210 54.724 54.000 -0.811 0.000 0.663 102 D CB 0.256 40.931 40.800 -0.209 0.000 1.137 102 D HN 0.807 nan 8.370 nan 0.000 0.571 103 E N 0.299 119.836 120.200 -1.106 0.000 2.694 103 E HA 0.048 4.398 4.350 -0.000 0.000 0.142 103 E C -0.033 176.354 176.600 -0.355 0.000 0.861 103 E CA -0.234 55.874 56.400 -0.486 0.000 1.387 103 E CB -0.223 29.307 29.700 -0.284 0.000 0.989 103 E HN 0.318 nan 8.360 nan 0.000 0.462 104 F N 0.751 120.725 119.950 0.039 0.000 2.005 104 F HA 0.210 4.737 4.527 -0.000 0.000 0.202 104 F C 2.006 177.795 175.800 -0.019 0.000 0.814 104 F CA 0.103 58.123 58.000 0.033 0.000 1.157 104 F CB -0.535 38.520 39.000 0.092 0.000 2.099 104 F HN -0.094 nan 8.300 nan 0.000 0.599 105 H N -0.762 118.461 119.070 0.254 0.000 3.797 105 H HA 0.071 4.627 4.556 -0.000 0.000 0.247 105 H C 1.576 176.961 175.328 0.094 0.000 1.242 105 H CA 1.816 57.933 56.048 0.115 0.000 1.312 105 H CB -0.238 29.565 29.762 0.068 0.000 1.817 105 H HN 0.418 nan 8.280 nan 0.000 1.084 106 S N -1.864 113.987 115.700 0.251 0.000 2.612 106 S HA 0.079 4.549 4.470 -0.000 0.000 0.278 106 S C 1.089 175.746 174.600 0.095 0.000 1.082 106 S CA 0.056 58.338 58.200 0.135 0.000 1.185 106 S CB 0.361 63.617 63.200 0.094 0.000 1.077 106 S HN 0.489 nan 8.310 nan 0.000 0.585 107 E N 2.328 122.575 120.200 0.078 0.000 2.132 107 E HA 0.341 4.691 4.350 -0.000 0.000 0.193 107 E C 1.634 178.224 176.600 -0.018 0.000 0.951 107 E CA 0.469 56.872 56.400 0.005 0.000 0.843 107 E CB -0.501 29.169 29.700 -0.049 0.000 0.807 107 E HN 0.263 nan 8.360 nan 0.000 0.467 108 L N 1.866 123.076 121.223 -0.022 0.000 2.232 108 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 108 L C 1.509 178.293 176.870 -0.144 0.000 1.086 108 L CA 1.186 55.964 54.840 -0.104 0.000 0.789 108 L CB -0.586 41.425 42.059 -0.081 0.000 0.890 108 L HN 0.210 nan 8.230 nan 0.000 0.441 109 D N -0.430 119.932 120.400 -0.063 0.000 2.324 109 D HA -0.017 4.623 4.640 -0.000 0.000 0.235 109 D C 1.831 178.100 176.300 -0.051 0.000 1.095 109 D CA 0.176 54.139 54.000 -0.063 0.000 0.871 109 D CB 0.192 41.000 40.800 0.013 0.000 0.906 109 D HN 0.393 nan 8.370 nan 0.000 0.522 110 R N -0.728 119.737 120.500 -0.059 0.000 2.189 110 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 110 R C 1.335 177.591 176.300 -0.073 0.000 1.092 110 R CA 0.886 56.952 56.100 -0.056 0.000 0.989 110 R CB 0.215 30.481 30.300 -0.058 0.000 0.876 110 R HN -0.030 nan 8.270 nan 0.000 0.457 111 T N 0.317 114.808 114.554 -0.104 0.000 3.004 111 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 111 T C 0.569 175.180 174.700 -0.148 0.000 0.986 111 T CA -0.506 61.523 62.100 -0.120 0.000 0.902 111 T CB 0.326 69.111 68.868 -0.138 0.000 1.118 111 T HN -0.008 nan 8.240 nan 0.000 0.522 172 D N 2.405 122.865 120.400 0.101 0.000 2.092 172 D HA 0.059 4.699 4.640 -0.000 0.000 0.203 172 D C 2.189 178.604 176.300 0.191 0.000 0.978 172 D CA 0.809 54.912 54.000 0.172 0.000 0.861 172 D CB -0.167 40.737 40.800 0.174 0.000 1.005 172 D HN 0.211 nan 8.370 nan 0.000 0.450 173 R N 0.321 120.931 120.500 0.183 0.000 2.248 173 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 173 R C 2.343 178.735 176.300 0.153 0.000 1.111 173 R CA 1.303 57.537 56.100 0.224 0.000 0.894 173 R CB -1.543 28.808 30.300 0.085 0.000 0.905 173 R HN 0.251 nan 8.270 nan 0.000 0.426 174 L N 0.725 121.979 121.223 0.051 0.000 2.201 174 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 174 L C 2.040 178.925 176.870 0.025 0.000 1.105 174 L CA 1.532 56.375 54.840 0.004 0.000 0.775 174 L CB -0.883 41.157 42.059 -0.031 0.000 0.913 174 L HN 0.158 nan 8.230 nan 0.000 0.440 175 D N -0.589 119.848 120.400 0.062 0.000 2.087 175 D HA -0.185 4.455 4.640 -0.000 0.000 0.203 175 D C 2.113 178.443 176.300 0.051 0.000 0.976 175 D CA 1.352 55.376 54.000 0.039 0.000 0.865 175 D CB -0.165 40.659 40.800 0.040 0.000 1.005 175 D HN 0.309 nan 8.370 nan 0.000 0.449 176 H N 0.006 119.090 119.070 0.024 0.000 2.421 176 H HA -0.267 4.289 4.556 -0.000 0.000 0.287 176 H C 1.826 177.159 175.328 0.009 0.000 1.129 176 H CA 1.962 58.023 56.048 0.023 0.000 1.179 176 H CB -0.514 29.271 29.762 0.038 0.000 1.352 176 H HN 0.235 nan 8.280 nan 0.000 0.488 177 A N 0.822 123.711 122.820 0.115 0.000 1.877 177 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 177 A C 2.373 179.952 177.584 -0.008 0.000 1.301 177 A CA 2.183 54.219 52.037 -0.002 0.000 0.699 177 A CB -1.298 17.671 19.000 -0.051 0.000 0.844 177 A HN 0.449 nan 8.150 nan 0.000 0.464 178 L N -0.827 120.383 121.223 -0.022 0.000 2.285 178 L HA -0.405 3.935 4.340 -0.000 0.000 0.224 178 L C 2.160 179.024 176.870 -0.010 0.000 1.096 178 L CA 2.036 56.860 54.840 -0.027 0.000 0.820 178 L CB -1.121 40.914 42.059 -0.040 0.000 0.899 178 L HN 0.513 nan 8.230 nan 0.000 0.448 179 D N -0.155 120.245 120.400 -0.000 0.000 2.084 179 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 179 D C 2.105 178.436 176.300 0.051 0.000 0.990 179 D CA 1.551 55.561 54.000 0.016 0.000 0.826 179 D CB -0.088 40.736 40.800 0.041 0.000 0.971 179 D HN 0.430 nan 8.370 nan 0.000 0.453 180 I N -0.325 120.295 120.570 0.083 0.000 3.462 180 I HA -0.020 4.150 4.170 -0.000 0.000 0.290 180 I C 1.733 177.978 176.117 0.212 0.000 1.236 180 I CA 0.147 61.538 61.300 0.153 0.000 1.418 180 I CB 0.466 38.618 38.000 0.254 0.000 1.102 180 I HN -0.155 nan 8.210 nan 0.000 0.441 181 V N 1.127 121.122 119.914 0.134 0.000 3.217 181 V HA -0.091 4.029 4.120 -0.000 0.000 0.264 181 V C 1.910 178.044 176.094 0.068 0.000 1.135 181 V CA 1.521 63.901 62.300 0.134 0.000 1.142 181 V CB -0.390 31.449 31.823 0.027 0.000 0.754 181 V HN 0.412 nan 8.190 nan 0.000 0.484 182 E N -0.826 119.398 120.200 0.040 0.000 2.389 182 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 182 E C 1.488 178.098 176.600 0.015 0.000 0.978 182 E CA 0.304 56.712 56.400 0.013 0.000 0.912 182 E CB 0.066 29.763 29.700 -0.005 0.000 0.907 182 E HN 0.569 nan 8.360 nan 0.000 0.494 183 D N 0.495 120.914 120.400 0.032 0.000 2.203 183 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 183 D C 1.560 177.865 176.300 0.009 0.000 0.997 183 D CA 1.781 55.795 54.000 0.023 0.000 0.863 183 D CB 0.014 40.837 40.800 0.039 0.000 0.928 183 D HN 0.421 nan 8.370 nan 0.000 0.458 184 G N -1.940 106.868 108.800 0.013 0.000 3.655 184 G HA2 0.183 4.143 3.960 -0.000 0.000 0.219 184 G HA3 0.183 4.143 3.960 -0.000 0.000 0.219 184 G C 0.831 175.727 174.900 -0.006 0.000 0.933 184 G CA 0.413 45.508 45.100 -0.009 0.000 0.856 184 G HN 0.721 nan 8.290 nan 0.000 0.523 185 G N 0.677 109.493 108.800 0.026 0.000 3.400 185 G HA2 0.099 4.059 3.960 -0.000 0.000 0.111 185 G HA3 0.099 4.059 3.960 -0.000 0.000 0.111 185 G C 0.392 175.279 174.900 -0.020 0.000 2.370 185 G CA 0.804 45.929 45.100 0.043 0.000 1.153 185 G HN 1.003 nan 8.290 nan 0.000 0.329 186 E N 0.914 120.979 120.200 -0.224 0.000 2.570 186 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 186 E C -0.334 175.918 176.600 -0.580 0.000 1.390 186 E CA 0.746 56.796 56.400 -0.584 0.000 1.115 186 E CB -0.088 29.433 29.700 -0.298 0.000 0.970 186 E HN 0.893 nan 8.360 nan 0.000 0.545 187 H N -2.570 116.511 119.070 0.018 0.000 4.397 187 H HA 0.428 4.984 4.556 -0.000 0.000 0.611 187 H C -1.191 174.143 175.328 0.011 0.000 1.899 187 H CA -0.160 55.902 56.048 0.024 0.000 1.650 187 H CB -0.446 29.346 29.762 0.050 0.000 3.097 187 H HN 0.750 nan 8.280 nan 0.000 0.451 188 A N 4.142 126.996 122.820 0.057 0.000 2.567 188 A HA 0.286 4.606 4.320 -0.000 0.000 0.240 188 A C 0.430 178.027 177.584 0.021 0.000 1.053 188 A CA 0.112 52.155 52.037 0.010 0.000 0.755 188 A CB 0.068 19.060 19.000 -0.014 0.000 0.978 188 A HN 0.686 nan 8.150 nan 0.000 0.507 189 M N 2.717 122.317 119.600 0.001 0.000 2.368 189 M HA 0.417 4.897 4.480 -0.000 0.000 0.311 189 M C 0.155 176.434 176.300 -0.035 0.000 1.168 189 M CA -0.195 55.095 55.300 -0.016 0.000 1.044 189 M CB 0.903 33.541 32.600 0.062 0.000 1.506 189 M HN 1.091 nan 8.290 nan 0.000 0.475 193 F N 5.206 125.084 119.950 -0.121 0.000 2.016 193 F HA -0.188 4.339 4.527 0.000 0.000 0.449 193 F C 1.276 177.067 175.800 -0.015 0.000 0.873 193 F CA 1.114 59.106 58.000 -0.013 0.000 0.980 193 F CB -0.423 38.641 39.000 0.107 0.000 0.765 193 F HN 0.168 nan 8.300 nan 0.000 0.495 194 R N 2.143 122.697 120.500 0.089 0.000 3.237 194 R HA 0.837 5.177 4.340 -0.000 0.000 0.193 194 R C -0.234 176.082 176.300 0.026 0.000 1.551 194 R CA -0.720 55.409 56.100 0.048 0.000 0.855 194 R CB 0.020 30.331 30.300 0.018 0.000 2.062 194 R HN 0.400 nan 8.270 nan 0.000 0.507 195 A N 1.023 123.849 122.820 0.010 0.000 2.539 195 A HA 0.489 4.809 4.320 -0.000 0.000 0.306 195 A C 0.336 177.916 177.584 -0.006 0.000 1.392 195 A CA 0.332 52.370 52.037 0.003 0.000 1.060 195 A CB -0.981 18.021 19.000 0.003 0.000 1.134 195 A HN 0.837 nan 8.150 nan 0.000 0.542 196 G N 2.394 111.182 108.800 -0.019 0.000 2.799 196 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.271 196 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.271 196 G C -0.593 174.289 174.900 -0.030 0.000 1.067 196 G CA 0.125 45.208 45.100 -0.029 0.000 1.251 196 G HN 0.836 nan 8.290 nan 0.000 0.560 197 E N -0.707 119.445 120.200 -0.081 0.000 2.429 197 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 197 E C -1.396 175.105 176.600 -0.165 0.000 0.953 197 E CA -1.002 55.349 56.400 -0.082 0.000 0.787 197 E CB 1.819 31.439 29.700 -0.134 0.000 1.307 197 E HN 0.270 nan 8.360 nan 0.000 0.458 198 Y N 0.675 120.903 120.300 -0.120 0.000 2.863 198 Y HA 0.425 4.975 4.550 -0.000 0.000 0.348 198 Y C 0.198 176.038 175.900 -0.101 0.000 1.028 198 Y CA -0.387 57.672 58.100 -0.069 0.000 1.213 198 Y CB 1.088 39.527 38.460 -0.036 0.000 1.120 198 Y HN 0.602 nan 8.280 nan 0.000 0.598 199 A N 1.098 123.922 122.820 0.006 0.000 2.336 199 A HA 0.649 4.969 4.320 -0.000 0.000 0.278 199 A C -0.697 177.073 177.584 0.310 0.000 1.371 199 A CA -0.208 51.934 52.037 0.174 0.000 0.842 199 A CB 0.448 19.899 19.000 0.752 0.000 1.363 199 A HN 0.501 nan 8.150 nan 0.000 0.517 200 D N -1.799 118.833 120.400 0.387 0.000 2.857 200 D HA 0.538 5.178 4.640 -0.000 0.000 0.227 200 D C -1.292 175.221 176.300 0.356 0.000 1.192 200 D CA -0.046 54.136 54.000 0.302 0.000 0.857 200 D CB 1.906 42.832 40.800 0.210 0.000 1.645 200 D HN 0.264 nan 8.370 nan 0.000 0.482 201 V N 0.204 120.294 119.914 0.292 0.000 2.769 201 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 201 V C -0.260 175.970 176.094 0.227 0.000 1.061 201 V CA -1.038 61.448 62.300 0.310 0.000 0.931 201 V CB 1.870 33.852 31.823 0.265 0.000 1.010 201 V HN 0.719 nan 8.190 nan 0.000 0.433 202 A N 2.611 125.591 122.820 0.266 0.000 2.508 202 A HA 0.773 5.093 4.320 -0.000 0.000 0.336 202 A C 0.526 178.246 177.584 0.227 0.000 1.360 202 A CA 0.033 52.188 52.037 0.196 0.000 0.841 202 A CB 0.193 19.271 19.000 0.129 0.000 1.136 202 A HN 1.102 nan 8.150 nan 0.000 0.489 203 G N 0.042 108.929 108.800 0.144 0.000 2.583 203 G HA2 0.445 4.405 3.960 -0.000 0.000 0.275 203 G HA3 0.445 4.405 3.960 -0.000 0.000 0.275 203 G C -0.390 174.566 174.900 0.094 0.000 1.342 203 G CA -0.182 44.976 45.100 0.097 0.000 1.030 203 G HN 0.862 nan 8.290 nan 0.000 0.520 204 V N 1.115 121.062 119.914 0.055 0.000 2.349 204 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 204 V C 1.275 177.411 176.094 0.070 0.000 1.014 204 V CA 0.015 62.361 62.300 0.076 0.000 0.826 204 V CB -0.054 31.815 31.823 0.076 0.000 1.009 204 V HN 1.346 nan 8.190 nan 0.000 0.431 205 T N 3.686 118.295 114.554 0.092 0.000 2.406 205 T HA -0.296 4.054 4.350 -0.000 0.000 0.089 205 T C 0.202 174.927 174.700 0.042 0.000 1.913 205 T CA 1.581 63.724 62.100 0.071 0.000 0.852 205 T CB -0.293 68.675 68.868 0.167 0.000 0.832 205 T HN 0.740 nan 8.240 nan 0.000 0.363 206 K N 0.038 120.465 120.400 0.044 0.000 2.545 206 K HA 0.422 4.742 4.320 -0.000 0.000 0.291 206 K C -0.007 176.608 176.600 0.024 0.000 1.093 206 K CA -0.148 56.159 56.287 0.032 0.000 1.012 206 K CB 0.717 33.213 32.500 -0.007 0.000 1.354 206 K HN 0.920 nan 8.250 nan 0.000 0.460 207 G N 3.008 111.881 108.800 0.122 0.000 2.306 207 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 207 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 207 G C 0.711 175.632 174.900 0.036 0.000 0.578 207 G CA 0.683 45.892 45.100 0.183 0.000 2.068 207 G HN 0.589 nan 8.290 nan 0.000 0.535 208 K N 0.301 120.639 120.400 -0.103 0.000 2.166 208 K HA 0.337 4.657 4.320 -0.000 0.000 0.201 208 K C 1.624 178.170 176.600 -0.089 0.000 1.052 208 K CA 0.918 57.153 56.287 -0.086 0.000 0.969 208 K CB 0.038 32.474 32.500 -0.105 0.000 0.761 208 K HN 0.763 nan 8.250 nan 0.000 0.459 209 G N 0.098 108.772 108.800 -0.210 0.000 2.451 209 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.208 209 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.208 209 G C -0.479 174.389 174.900 -0.053 0.000 1.248 209 G CA -0.210 44.834 45.100 -0.092 0.000 0.989 209 G HN 0.264 nan 8.290 nan 0.000 0.559 210 T N -1.190 113.381 114.554 0.029 0.000 2.762 210 T HA 0.622 4.972 4.350 -0.000 0.000 0.303 210 T C -0.002 174.719 174.700 0.035 0.000 0.977 210 T CA 0.328 62.455 62.100 0.044 0.000 0.961 210 T CB 1.702 70.607 68.868 0.062 0.000 0.944 210 T HN 0.937 nan 8.240 nan 0.000 0.481 211 Q N 2.971 122.794 119.800 0.038 0.000 2.418 211 Q HA 0.603 4.943 4.340 -0.000 0.000 0.276 211 Q C 0.162 176.194 176.000 0.053 0.000 1.081 211 Q CA -0.637 55.187 55.803 0.036 0.000 0.864 211 Q CB 1.837 30.588 28.738 0.022 0.000 1.384 211 Q HN 0.851 nan 8.270 nan 0.000 0.467 212 G N 1.505 110.332 108.800 0.044 0.000 2.527 212 G HA2 0.238 4.198 3.960 -0.000 0.000 0.248 212 G HA3 0.238 4.198 3.960 -0.000 0.000 0.248 212 G C -1.772 173.176 174.900 0.079 0.000 1.231 212 G CA -0.918 44.211 45.100 0.048 0.000 0.838 212 G HN 0.571 nan 8.290 nan 0.000 0.570 213 P HA -0.109 nan 4.420 nan 0.000 0.229 213 P C 1.676 179.052 177.300 0.127 0.000 1.147 213 P CA 0.175 63.340 63.100 0.108 0.000 0.766 213 P CB -0.028 31.693 31.700 0.035 0.000 0.775 214 V N 2.229 122.197 119.914 0.090 0.000 2.270 214 V HA -0.255 3.865 4.120 -0.000 0.000 0.218 214 V C 2.744 178.885 176.094 0.078 0.000 0.997 214 V CA 2.493 64.837 62.300 0.074 0.000 1.019 214 V CB -1.264 30.588 31.823 0.049 0.000 0.657 214 V HN 0.176 nan 8.190 nan 0.000 0.470 215 K N 0.569 120.996 120.400 0.045 0.000 2.057 215 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 215 K C 2.063 178.660 176.600 -0.005 0.000 1.049 215 K CA 1.598 57.892 56.287 0.012 0.000 0.931 215 K CB -0.536 31.956 32.500 -0.012 0.000 0.714 215 K HN 0.318 nan 8.250 nan 0.000 0.440 216 R N 0.035 120.555 120.500 0.033 0.000 2.159 216 R HA -0.174 4.166 4.340 -0.000 0.000 0.252 216 R C -0.008 176.240 176.300 -0.087 0.000 1.144 216 R CA 1.715 57.835 56.100 0.033 0.000 0.961 216 R CB -0.415 30.024 30.300 0.232 0.000 0.877 216 R HN 0.329 nan 8.270 nan 0.000 0.444 217 W N -0.197 121.091 121.300 -0.021 0.000 2.934 217 W HA 0.367 5.027 4.660 -0.000 0.000 0.333 217 W C -0.270 176.242 176.519 -0.013 0.000 1.035 217 W CA -0.779 56.556 57.345 -0.017 0.000 1.256 217 W CB 1.149 30.603 29.460 -0.010 0.000 1.306 217 W HN 0.114 nan 8.180 nan 0.000 0.430 218 G N 1.875 110.761 108.800 0.143 0.000 2.241 218 G HA2 0.307 4.267 3.960 -0.000 0.000 0.235 218 G HA3 0.307 4.267 3.960 -0.000 0.000 0.235 218 G C -0.580 174.396 174.900 0.127 0.000 1.127 218 G CA 0.514 45.674 45.100 0.101 0.000 0.867 218 G HN 0.666 nan 8.290 nan 0.000 0.473 219 V N 1.802 121.767 119.914 0.085 0.000 3.002 219 V HA 0.170 4.290 4.120 -0.000 0.000 0.259 219 V C -0.386 175.739 176.094 0.051 0.000 1.748 219 V CA -1.033 61.309 62.300 0.070 0.000 0.954 219 V CB 1.381 33.249 31.823 0.075 0.000 1.323 219 V HN 1.039 nan 8.190 nan 0.000 0.458 220 Q N 2.299 122.124 119.800 0.041 0.000 2.261 220 Q HA 0.604 4.944 4.340 -0.000 0.000 0.252 220 Q C -0.612 175.413 176.000 0.042 0.000 0.915 220 Q CA -0.367 55.457 55.803 0.036 0.000 0.915 220 Q CB 1.506 30.260 28.738 0.026 0.000 1.204 220 Q HN 0.706 nan 8.270 nan 0.000 0.421 221 K N 1.537 121.966 120.400 0.048 0.000 2.354 221 K HA 0.462 4.782 4.320 -0.000 0.000 0.238 221 K C -0.994 175.650 176.600 0.074 0.000 1.068 221 K CA -1.081 55.246 56.287 0.066 0.000 0.925 221 K CB 0.810 33.352 32.500 0.070 0.000 1.286 221 K HN 0.496 nan 8.250 nan 0.000 0.500 222 R N 2.260 122.829 120.500 0.114 0.000 3.958 222 R HA -0.161 4.179 4.340 -0.000 0.000 0.186 222 R C 0.145 176.494 176.300 0.081 0.000 0.520 222 R CA 0.630 56.809 56.100 0.133 0.000 0.917 222 R CB -0.879 29.556 30.300 0.224 0.000 1.014 222 R HN 0.336 nan 8.270 nan 0.000 0.296 223 K N 1.500 121.925 120.400 0.042 0.000 2.706 223 K HA 0.223 4.543 4.320 -0.000 0.000 0.290 223 K C 0.945 177.571 176.600 0.043 0.000 1.063 223 K CA 0.273 56.574 56.287 0.023 0.000 0.967 223 K CB 0.197 32.687 32.500 -0.017 0.000 1.157 223 K HN 0.643 nan 8.250 nan 0.000 0.476 224 G N 0.144 108.964 108.800 0.034 0.000 2.335 224 G HA2 0.357 4.317 3.960 -0.000 0.000 0.314 224 G HA3 0.357 4.317 3.960 -0.000 0.000 0.314 224 G C -0.029 174.925 174.900 0.090 0.000 1.129 224 G CA -0.250 44.879 45.100 0.049 0.000 0.912 224 G HN 0.546 nan 8.290 nan 0.000 0.443 225 K N 0.626 121.089 120.400 0.105 0.000 3.542 225 K HA -0.138 4.182 4.320 -0.000 0.000 0.243 225 K C 0.286 176.946 176.600 0.099 0.000 1.108 225 K CA 0.964 57.348 56.287 0.162 0.000 0.988 225 K CB -0.854 31.825 32.500 0.298 0.000 1.367 225 K HN 0.705 nan 8.250 nan 0.000 0.583 226 H N -2.390 116.607 119.070 -0.121 0.000 3.676 226 H HA 0.274 4.830 4.556 -0.000 0.000 0.268 226 H C 0.532 175.815 175.328 -0.075 0.000 1.127 226 H CA 0.282 56.208 56.048 -0.203 0.000 1.162 226 H CB 0.529 30.069 29.762 -0.371 0.000 1.967 226 H HN 0.180 nan 8.280 nan 0.000 0.850 227 A N 0.774 123.648 122.820 0.090 0.000 2.276 227 A HA 0.197 4.517 4.320 -0.000 0.000 0.212 227 A C 1.385 179.025 177.584 0.094 0.000 1.230 227 A CA 0.626 52.716 52.037 0.089 0.000 0.844 227 A CB -0.122 18.914 19.000 0.060 0.000 0.860 227 A HN 0.301 nan 8.150 nan 0.000 0.486 228 R N -2.142 118.415 120.500 0.094 0.000 3.969 228 R HA 0.141 4.481 4.340 -0.000 0.000 0.120 228 R C 0.100 176.487 176.300 0.145 0.000 0.681 228 R CA 0.062 56.219 56.100 0.096 0.000 1.259 228 R CB -0.771 29.558 30.300 0.047 0.000 1.619 228 R HN 0.306 nan 8.270 nan 0.000 0.452 229 Q N 2.390 122.239 119.800 0.083 0.000 2.300 229 Q HA -0.176 4.164 4.340 -0.000 0.000 0.367 229 Q C 0.609 176.812 176.000 0.338 0.000 1.215 229 Q CA 0.684 56.568 55.803 0.135 0.000 1.218 229 Q CB -1.577 27.120 28.738 -0.069 0.000 1.426 229 Q HN 0.627 nan 8.270 nan 0.000 0.304 230 G N -0.530 108.376 108.800 0.176 0.000 2.438 230 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.333 230 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.333 230 G C -0.087 174.905 174.900 0.153 0.000 0.922 230 G CA 0.736 45.912 45.100 0.126 0.000 0.763 230 G HN 0.577 nan 8.290 nan 0.000 0.511 231 W N -1.001 120.300 121.300 0.002 0.000 2.181 231 W HA 0.778 5.438 4.660 0.000 0.000 0.415 231 W C 1.193 177.723 176.519 0.018 0.000 1.689 231 W CA -0.267 57.087 57.345 0.016 0.000 1.859 231 W CB 0.641 30.120 29.460 0.032 0.000 1.425 231 W HN 0.419 nan 8.180 nan 0.000 0.713 232 R N -1.386 119.288 120.500 0.291 0.000 3.828 232 R HA -0.010 4.330 4.340 -0.000 0.000 0.241 232 R C -1.160 175.202 176.300 0.105 0.000 0.816 232 R CA -1.455 54.748 56.100 0.172 0.000 0.726 232 R CB -0.476 29.887 30.300 0.106 0.000 1.642 232 R HN 0.384 nan 8.270 nan 0.000 0.440 233 R N 1.986 122.527 120.500 0.068 0.000 3.033 233 R HA -0.128 4.212 4.340 -0.000 0.000 0.215 233 R C -0.617 175.700 176.300 0.028 0.000 0.815 233 R CA 1.313 57.440 56.100 0.045 0.000 1.002 233 R CB -0.297 30.019 30.300 0.028 0.000 0.962 233 R HN 0.476 nan 8.270 nan 0.000 0.382 234 R N 1.515 122.035 120.500 0.033 0.000 7.734 234 R HA 0.004 4.344 4.340 -0.000 0.000 0.253 234 R C -0.626 175.691 176.300 0.027 0.000 0.827 234 R CA -0.646 55.462 56.100 0.014 0.000 1.919 234 R CB -0.106 30.187 30.300 -0.012 0.000 1.153 234 R HN 0.334 nan 8.270 nan 0.000 0.927 235 I N 1.379 121.953 120.570 0.005 0.000 3.466 235 I HA -0.056 4.114 4.170 -0.000 0.000 0.272 235 I C 1.740 177.861 176.117 0.007 0.000 1.305 235 I CA 1.512 62.810 61.300 -0.002 0.000 1.307 235 I CB 0.500 38.478 38.000 -0.038 0.000 1.365 235 I HN 0.961 nan 8.210 nan 0.000 0.629 236 G N 2.762 111.560 108.800 -0.003 0.000 2.437 236 G HA2 0.002 3.962 3.960 -0.000 0.000 0.212 236 G HA3 0.002 3.962 3.960 -0.000 0.000 0.212 236 G C 0.591 175.478 174.900 -0.022 0.000 1.174 236 G CA 0.359 45.459 45.100 0.001 0.000 0.811 236 G HN 0.600 nan 8.290 nan 0.000 0.537 237 N N -2.112 116.560 118.700 -0.048 0.000 3.261 237 N HA 0.331 5.071 4.740 -0.000 0.000 0.248 237 N C -0.375 175.082 175.510 -0.089 0.000 1.498 237 N CA -0.578 52.429 53.050 -0.073 0.000 0.884 237 N CB 1.077 39.514 38.487 -0.084 0.000 1.428 237 N HN -0.149 nan 8.380 nan 0.000 0.517 238 L N -0.347 120.811 121.223 -0.108 0.000 3.361 238 L HA 0.636 4.976 4.340 -0.000 0.000 0.187 238 L C 1.110 177.911 176.870 -0.115 0.000 1.335 238 L CA 0.222 54.996 54.840 -0.109 0.000 1.736 238 L CB -1.045 40.950 42.059 -0.106 0.000 1.878 238 L HN 0.659 nan 8.230 nan 0.000 0.899 239 G N -0.515 108.205 108.800 -0.133 0.000 2.519 239 G HA2 0.651 4.611 3.960 -0.000 0.000 0.307 239 G HA3 0.651 4.611 3.960 -0.000 0.000 0.307 239 G C -2.581 172.201 174.900 -0.197 0.000 1.266 239 G CA -0.568 44.454 45.100 -0.130 0.000 0.970 239 G HN 0.089 nan 8.290 nan 0.000 0.481 240 P HA 0.174 nan 4.420 nan 0.000 0.291 240 P C 0.199 177.371 177.300 -0.212 0.000 1.287 240 P CA -0.335 62.628 63.100 -0.228 0.000 0.767 240 P CB 0.732 32.392 31.700 -0.067 0.000 1.290 241 W N -0.902 120.396 121.300 -0.004 0.000 2.539 241 W HA 0.030 4.690 4.660 -0.000 0.000 0.315 241 W C 2.298 178.815 176.519 -0.003 0.000 1.148 241 W CA 0.865 58.208 57.345 -0.003 0.000 1.403 241 W CB -1.227 28.232 29.460 -0.002 0.000 1.168 241 W HN 0.310 nan 8.180 nan 0.000 0.489 242 N N 0.039 118.892 118.700 0.255 0.000 2.106 242 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 242 N C -0.842 174.717 175.510 0.082 0.000 1.029 242 N CA 1.124 54.256 53.050 0.137 0.000 0.848 242 N CB -1.598 36.953 38.487 0.106 0.000 1.007 242 N HN -0.024 nan 8.380 nan 0.000 0.423 243 P HA -0.194 nan 4.420 nan 0.000 0.214 243 P C 0.040 177.354 177.300 0.023 0.000 1.099 243 P CA 1.486 64.604 63.100 0.030 0.000 0.976 243 P CB -0.017 31.689 31.700 0.010 0.000 0.774 244 S N -3.385 112.325 115.700 0.016 0.000 2.520 244 S HA 0.103 4.573 4.470 -0.000 0.000 0.327 244 S C 0.326 174.925 174.600 -0.002 0.000 0.591 244 S CA 0.088 58.296 58.200 0.013 0.000 0.675 244 S CB -0.805 62.401 63.200 0.010 0.000 1.031 244 S HN 0.258 nan 8.310 nan 0.000 0.558 245 R N 1.046 121.546 120.500 -0.000 0.000 3.707 245 R HA -0.310 4.030 4.340 -0.000 0.000 0.437 245 R C 0.099 176.380 176.300 -0.031 0.000 0.391 245 R CA 2.640 58.732 56.100 -0.013 0.000 0.833 245 R CB -1.490 28.806 30.300 -0.007 0.000 0.690 245 R HN 0.764 nan 8.270 nan 0.000 0.397 246 V N -0.201 119.695 119.914 -0.029 0.000 3.159 246 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 246 V C -0.822 175.250 176.094 -0.036 0.000 1.190 246 V CA -0.871 61.405 62.300 -0.040 0.000 1.037 246 V CB 2.218 34.017 31.823 -0.041 0.000 1.060 246 V HN 0.369 nan 8.190 nan 0.000 0.437 247 R N 0.390 120.862 120.500 -0.045 0.000 2.732 247 R HA 0.490 4.830 4.340 -0.000 0.000 0.278 247 R C 0.488 176.761 176.300 -0.046 0.000 0.976 247 R CA -0.222 55.853 56.100 -0.041 0.000 0.963 247 R CB 1.454 31.725 30.300 -0.047 0.000 1.150 247 R HN 0.795 nan 8.270 nan 0.000 0.478 248 S N -0.960 114.718 115.700 -0.035 0.000 2.754 248 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 248 S C 1.206 175.778 174.600 -0.046 0.000 0.951 248 S CA 0.376 58.556 58.200 -0.034 0.000 0.954 248 S CB -0.468 62.721 63.200 -0.017 0.000 0.780 248 S HN 0.757 nan 8.310 nan 0.000 0.509 249 T N 0.146 114.663 114.554 -0.062 0.000 2.925 249 T HA 0.163 4.513 4.350 -0.000 0.000 0.232 249 T C 0.800 175.414 174.700 -0.143 0.000 1.055 249 T CA 0.248 62.303 62.100 -0.075 0.000 1.419 249 T CB -1.252 67.578 68.868 -0.064 0.000 1.094 249 T HN 0.150 nan 8.240 nan 0.000 0.423 250 V N 5.757 125.569 119.914 -0.170 0.000 2.644 250 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 250 V C -1.113 174.750 176.094 -0.385 0.000 1.058 250 V CA -0.842 61.294 62.300 -0.274 0.000 1.228 250 V CB -0.535 31.160 31.823 -0.213 0.000 0.861 250 V HN 0.579 nan 8.190 nan 0.000 0.484 251 P HA 0.027 nan 4.420 nan 0.000 0.314 251 P C -0.236 176.775 177.300 -0.481 0.000 1.376 251 P CA 0.313 62.938 63.100 -0.793 0.000 0.821 251 P CB 0.448 30.817 31.700 -2.219 0.000 1.691 252 Q N -2.948 116.627 119.800 -0.375 0.000 2.832 252 Q HA 0.171 4.511 4.340 -0.000 0.000 0.329 252 Q C -0.155 175.825 176.000 -0.034 0.000 0.816 252 Q CA -0.553 55.142 55.803 -0.180 0.000 0.804 252 Q CB -0.070 28.618 28.738 -0.082 0.000 1.376 252 Q HN 0.250 nan 8.270 nan 0.000 0.503 253 Q N 0.659 120.474 119.800 0.024 0.000 2.177 253 Q HA 0.146 4.486 4.340 -0.000 0.000 0.148 253 Q C 0.449 176.535 176.000 0.143 0.000 0.817 253 Q CA 0.307 56.168 55.803 0.097 0.000 1.023 253 Q CB -0.918 27.854 28.738 0.056 0.000 1.514 253 Q HN 0.562 nan 8.270 nan 0.000 0.352 254 G N 1.905 110.850 108.800 0.242 0.000 2.764 254 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.278 254 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.278 254 G C -0.126 174.906 174.900 0.219 0.000 0.686 254 G CA -0.388 44.870 45.100 0.263 0.000 2.105 254 G HN 0.477 nan 8.290 nan 0.000 0.562 255 Q N 0.082 119.963 119.800 0.136 0.000 2.768 255 Q HA -0.073 4.267 4.340 -0.000 0.000 0.388 255 Q C 0.975 177.037 176.000 0.103 0.000 1.510 255 Q CA 1.629 57.474 55.803 0.071 0.000 0.882 255 Q CB -0.050 28.737 28.738 0.082 0.000 1.316 255 Q HN 0.717 nan 8.270 nan 0.000 0.573 256 T N -3.456 111.071 114.554 -0.046 0.000 2.647 256 T HA 0.672 5.022 4.350 -0.000 0.000 0.295 256 T C 0.708 175.158 174.700 -0.415 0.000 1.126 256 T CA -0.187 61.986 62.100 0.121 0.000 1.040 256 T CB 1.621 70.432 68.868 -0.095 0.000 1.472 256 T HN 1.132 nan 8.240 nan 0.000 0.500 257 G N -0.347 108.337 108.800 -0.193 0.000 2.217 257 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 257 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 257 G C 0.504 175.369 174.900 -0.058 0.000 0.990 257 G CA 0.680 45.637 45.100 -0.238 0.000 0.627 257 G HN 0.923 nan 8.290 nan 0.000 0.522 258 Y N -0.185 120.218 120.300 0.173 0.000 2.444 258 Y HA 0.373 4.924 4.550 0.000 0.000 0.252 258 Y C 1.570 177.503 175.900 0.054 0.000 1.091 258 Y CA -0.516 57.616 58.100 0.054 0.000 1.276 258 Y CB 0.153 38.594 38.460 -0.033 0.000 1.170 258 Y HN 0.281 nan 8.280 nan 0.000 0.517 259 H N 2.115 121.231 119.070 0.077 0.000 3.119 259 H HA -0.073 4.483 4.556 0.000 0.000 0.334 259 H C 0.086 175.442 175.328 0.047 0.000 1.042 259 H CA 0.479 56.554 56.048 0.046 0.000 1.354 259 H CB 0.306 30.061 29.762 -0.011 0.000 1.285 259 H HN 0.300 nan 8.280 nan 0.000 0.601 260 Q N 3.079 122.963 119.800 0.141 0.000 3.247 260 Q HA 0.139 4.479 4.340 -0.000 0.000 0.326 260 Q C 0.047 176.098 176.000 0.085 0.000 1.402 260 Q CA -0.164 55.692 55.803 0.089 0.000 0.994 260 Q CB 0.111 28.875 28.738 0.043 0.000 1.647 260 Q HN 0.368 nan 8.270 nan 0.000 0.523 261 R N 0.279 120.834 120.500 0.092 0.000 2.801 261 R HA 0.399 4.739 4.340 -0.000 0.000 0.273 261 R C 0.497 176.834 176.300 0.061 0.000 1.080 261 R CA 0.399 56.534 56.100 0.059 0.000 1.197 261 R CB 0.701 31.018 30.300 0.027 0.000 1.109 261 R HN 0.287 nan 8.270 nan 0.000 0.535 262 T N -1.718 112.865 114.554 0.049 0.000 2.686 262 T HA 0.240 4.590 4.350 -0.000 0.000 0.289 262 T C -1.805 172.929 174.700 0.056 0.000 1.783 262 T CA -0.144 61.997 62.100 0.069 0.000 0.966 262 T CB 0.516 69.434 68.868 0.083 0.000 2.034 262 T HN 0.902 nan 8.240 nan 0.000 0.436 263 E N -0.823 119.421 120.200 0.073 0.000 1.513 263 E HA 0.642 4.992 4.350 -0.000 0.000 0.186 263 E C -1.551 175.102 176.600 0.087 0.000 1.981 263 E CA -0.965 55.474 56.400 0.066 0.000 1.180 263 E CB 0.294 30.029 29.700 0.058 0.000 1.421 263 E HN 0.547 nan 8.360 nan 0.000 0.699 264 L N -0.213 121.066 121.223 0.093 0.000 2.309 264 L HA 0.478 4.818 4.340 -0.000 0.000 0.240 264 L C -0.385 176.586 176.870 0.167 0.000 1.136 264 L CA -0.767 54.138 54.840 0.108 0.000 0.985 264 L CB 0.925 43.022 42.059 0.063 0.000 1.572 264 L HN 0.931 nan 8.230 nan 0.000 0.426 265 N N -0.274 118.530 118.700 0.173 0.000 2.701 265 N HA -0.241 4.499 4.740 -0.000 0.000 0.257 265 N C -0.815 175.112 175.510 0.695 0.000 0.969 265 N CA 0.487 53.732 53.050 0.325 0.000 0.786 265 N CB -1.204 37.379 38.487 0.160 0.000 0.917 265 N HN 0.560 nan 8.380 nan 0.000 0.541 266 K N 1.472 122.157 120.400 0.474 0.000 2.219 266 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 266 K C 0.202 176.688 176.600 -0.190 0.000 1.104 266 K CA -0.359 56.022 56.287 0.156 0.000 0.925 266 K CB 0.418 33.026 32.500 0.180 0.000 1.261 266 K HN 0.434 nan 8.250 nan 0.000 0.445 267 R N 2.659 122.701 120.500 -0.764 0.000 2.265 267 R HA 0.311 4.651 4.340 -0.000 0.000 0.314 267 R C -0.356 175.696 176.300 -0.413 0.000 1.053 267 R CA -0.661 54.757 56.100 -1.138 0.000 0.931 267 R CB 0.716 30.149 30.300 -1.445 0.000 1.024 267 R HN 0.402 nan 8.270 nan 0.000 0.457 268 L N 4.336 125.409 121.223 -0.250 0.000 2.325 268 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 268 L C 0.078 176.893 176.870 -0.092 0.000 1.054 268 L CA -0.802 53.982 54.840 -0.094 0.000 0.804 268 L CB 1.168 43.250 42.059 0.039 0.000 1.200 268 L HN 0.768 nan 8.230 nan 0.000 0.436 269 I N 1.369 121.904 120.570 -0.059 0.000 2.681 269 I HA 0.213 4.383 4.170 -0.000 0.000 0.247 269 I C 0.072 176.178 176.117 -0.018 0.000 1.091 269 I CA 0.439 61.712 61.300 -0.045 0.000 1.442 269 I CB -0.365 37.611 38.000 -0.040 0.000 1.219 269 I HN 0.582 nan 8.210 nan 0.000 0.451 270 D N -0.383 120.013 120.400 -0.007 0.000 2.677 270 D HA 0.689 5.329 4.640 -0.000 0.000 0.298 270 D C -0.684 175.625 176.300 0.014 0.000 1.250 270 D CA -0.503 53.500 54.000 0.005 0.000 0.888 270 D CB 1.875 42.676 40.800 0.002 0.000 1.397 270 D HN 0.036 nan 8.370 nan 0.000 0.461 271 I N -1.693 118.888 120.570 0.019 0.000 3.021 271 I HA 0.695 4.865 4.170 -0.000 0.000 0.305 271 I C -0.727 175.403 176.117 0.022 0.000 1.434 271 I CA -0.856 60.458 61.300 0.024 0.000 0.969 271 I CB 2.624 40.640 38.000 0.027 0.000 1.328 271 I HN 0.719 nan 8.210 nan 0.000 0.486 272 G N 1.762 110.578 108.800 0.028 0.000 2.673 272 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 272 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 272 G C -2.031 172.882 174.900 0.023 0.000 1.450 272 G CA -0.486 44.628 45.100 0.022 0.000 0.837 272 G HN 0.479 nan 8.290 nan 0.000 0.505 273 E N -0.368 119.836 120.200 0.006 0.000 2.171 273 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 273 E C 0.001 176.608 176.600 0.011 0.000 0.916 273 E CA -0.659 55.733 56.400 -0.012 0.000 0.774 273 E CB 2.369 32.046 29.700 -0.037 0.000 1.128 273 E HN 0.881 nan 8.360 nan 0.000 0.403 292 P HA 0.244 nan 4.420 nan 0.000 0.263 292 P C -0.907 175.900 177.300 -0.822 0.000 1.247 292 P CA 0.597 63.401 63.100 -0.493 0.000 0.876 292 P CB -0.314 31.164 31.700 -0.370 0.000 0.928 293 Y N 0.431 120.713 120.300 -0.031 0.000 2.588 293 Y HA 0.578 5.128 4.550 -0.000 0.000 0.343 293 Y C 0.638 176.503 175.900 -0.057 0.000 1.065 293 Y CA -0.806 57.265 58.100 -0.049 0.000 1.038 293 Y CB 2.197 40.633 38.460 -0.041 0.000 1.297 293 Y HN 0.130 nan 8.280 nan 0.000 0.467 294 T N 0.177 114.801 114.554 0.117 0.000 2.863 294 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 294 T C -1.373 173.324 174.700 -0.005 0.000 1.009 294 T CA -0.793 61.312 62.100 0.009 0.000 0.989 294 T CB 1.442 70.254 68.868 -0.093 0.000 1.004 294 T HN 0.629 nan 8.240 nan 0.000 0.455 295 L N 3.139 124.357 121.223 -0.007 0.000 2.322 295 L HA 0.795 5.135 4.340 -0.000 0.000 0.279 295 L C -0.963 175.888 176.870 -0.031 0.000 1.036 295 L CA -0.920 53.908 54.840 -0.020 0.000 0.807 295 L CB 1.586 43.637 42.059 -0.012 0.000 1.226 295 L HN 0.633 nan 8.230 nan 0.000 0.433 296 V N 3.428 123.318 119.914 -0.040 0.000 2.960 296 V HA 0.374 4.494 4.120 -0.000 0.000 0.315 296 V C -0.594 175.468 176.094 -0.053 0.000 1.087 296 V CA -0.947 61.324 62.300 -0.049 0.000 0.982 296 V CB 2.299 34.094 31.823 -0.048 0.000 1.039 296 V HN 0.646 nan 8.190 nan 0.000 0.437 297 K N 2.509 122.864 120.400 -0.074 0.000 2.300 297 K HA 0.588 4.908 4.320 -0.000 0.000 0.264 297 K C 0.273 176.844 176.600 -0.050 0.000 1.083 297 K CA 0.100 56.342 56.287 -0.075 0.000 0.958 297 K CB 1.021 33.443 32.500 -0.129 0.000 1.318 297 K HN 1.124 nan 8.250 nan 0.000 0.448 298 G N 1.590 110.372 108.800 -0.030 0.000 3.277 298 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.684 298 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.684 298 G C 0.368 175.259 174.900 -0.016 0.000 0.923 298 G CA 0.010 45.100 45.100 -0.017 0.000 0.779 298 G HN 0.509 nan 8.290 nan 0.000 0.508 299 S N 0.912 116.602 115.700 -0.016 0.000 2.365 299 S HA 0.167 4.637 4.470 -0.000 0.000 0.194 299 S C 1.997 176.592 174.600 -0.008 0.000 1.093 299 S CA 2.075 60.265 58.200 -0.017 0.000 1.224 299 S CB -0.401 62.786 63.200 -0.023 0.000 0.961 299 S HN 2.169 nan 8.310 nan 0.000 0.412 300 V N 2.700 122.607 119.914 -0.011 0.000 5.359 300 V HA -0.130 3.990 4.120 -0.000 0.000 0.278 300 V C -1.710 174.384 176.094 -0.001 0.000 0.622 300 V CA 0.833 63.128 62.300 -0.008 0.000 0.649 300 V CB -2.197 29.624 31.823 -0.004 0.000 0.408 300 V HN 0.624 nan 8.190 nan 0.000 0.918 301 P HA 0.012 nan 4.420 nan 0.000 0.236 301 P C 1.488 178.788 177.300 0.000 0.000 1.172 301 P CA 1.729 64.828 63.100 -0.002 0.000 0.759 301 P CB 0.280 31.965 31.700 -0.026 0.000 0.843 302 G N -0.170 108.626 108.800 -0.007 0.000 5.356 302 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.309 302 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.309 302 G C -2.190 172.698 174.900 -0.019 0.000 1.451 302 G CA 0.290 45.384 45.100 -0.010 0.000 0.978 302 G HN 0.309 nan 8.290 nan 0.000 0.771 303 P HA 0.399 nan 4.420 nan 0.000 0.275 303 P C -0.793 176.473 177.300 -0.057 0.000 1.266 303 P CA 0.135 63.210 63.100 -0.042 0.000 0.793 303 P CB 0.297 31.951 31.700 -0.076 0.000 1.074 304 D N -0.915 119.452 120.400 -0.056 0.000 2.294 304 D HA 0.231 4.871 4.640 -0.000 0.000 0.250 304 D C 0.053 176.320 176.300 -0.056 0.000 1.058 304 D CA -0.455 53.518 54.000 -0.044 0.000 0.950 304 D CB 0.157 40.944 40.800 -0.021 0.000 1.158 304 D HN 0.161 nan 8.370 nan 0.000 0.453 305 K N 0.837 121.214 120.400 -0.039 0.000 2.611 305 K HA -0.095 4.225 4.320 -0.000 0.000 0.280 305 K C 0.344 176.943 176.600 -0.002 0.000 0.964 305 K CA 0.544 56.813 56.287 -0.029 0.000 1.029 305 K CB 0.246 32.730 32.500 -0.026 0.000 0.862 305 K HN 0.481 nan 8.250 nan 0.000 0.501 306 R N -1.128 119.396 120.500 0.041 0.000 3.963 306 R HA -0.220 4.120 4.340 -0.000 0.000 0.394 306 R C -0.221 176.217 176.300 0.230 0.000 1.131 306 R CA 0.532 56.722 56.100 0.151 0.000 1.059 306 R CB -2.039 28.319 30.300 0.097 0.000 1.614 306 R HN 0.463 nan 8.270 nan 0.000 0.546 307 L N 0.502 121.652 121.223 -0.122 0.000 2.400 307 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 307 L C 0.843 176.481 176.870 -2.054 0.000 1.061 307 L CA -1.003 53.444 54.840 -0.654 0.000 0.799 307 L CB 1.342 43.203 42.059 -0.330 0.000 1.240 307 L HN -0.202 nan 8.230 nan 0.000 0.461 308 V N 2.873 121.549 119.914 -2.064 0.000 2.370 308 V HA 0.192 4.312 4.120 -0.000 0.000 0.257 308 V C -2.186 173.636 176.094 -0.453 0.000 1.064 308 V CA -1.075 60.247 62.300 -1.630 0.000 0.975 308 V CB 0.083 31.834 31.823 -0.120 0.000 1.067 308 V HN 0.506 nan 8.190 nan 0.000 0.485 309 P HA 0.603 nan 4.420 nan 0.000 0.306 309 P C -1.324 175.862 177.300 -0.190 0.000 1.385 309 P CA -0.643 62.394 63.100 -0.104 0.000 0.915 309 P CB 1.346 33.006 31.700 -0.066 0.000 1.013 310 F N 3.681 123.780 119.950 0.248 0.000 2.529 310 F HA 0.578 5.105 4.527 -0.000 0.000 0.320 310 F C 0.344 176.385 175.800 0.401 0.000 1.118 310 F CA -0.752 57.442 58.000 0.323 0.000 0.915 310 F CB 1.364 40.460 39.000 0.160 0.000 1.161 310 F HN 0.248 nan 8.300 nan 0.000 0.445 311 F N 0.097 120.217 119.950 0.282 0.000 2.639 311 F HA 0.972 5.499 4.527 -0.000 0.000 0.339 311 F C -0.629 175.427 175.800 0.427 0.000 1.071 311 F CA -1.328 56.866 58.000 0.323 0.000 0.994 311 F CB 1.839 41.042 39.000 0.337 0.000 1.341 311 F HN 0.388 nan 8.300 nan 0.000 0.498 315 V N 1.415 121.385 119.914 0.093 0.000 3.289 315 V HA -0.180 3.940 4.120 -0.000 0.000 0.267 315 V C 1.685 177.798 176.094 0.031 0.000 1.484 315 V CA 1.024 63.361 62.300 0.061 0.000 1.484 315 V CB -0.117 31.744 31.823 0.063 0.000 1.018 315 V HN 0.880 nan 8.190 nan 0.000 0.530 316 R N 2.248 122.760 120.500 0.019 0.000 2.018 316 R HA -0.138 4.202 4.340 -0.000 0.000 0.154 316 R C -2.006 174.282 176.300 -0.019 0.000 0.358 316 R CA -0.201 55.899 56.100 0.000 0.000 0.400 316 R CB -1.220 29.080 30.300 0.000 0.000 1.667 316 R HN 0.542 nan 8.270 nan 0.000 0.560 317 P HA -0.031 nan 4.420 nan 0.000 0.272 317 P C -0.135 177.100 177.300 -0.108 0.000 1.223 317 P CA -0.090 62.957 63.100 -0.089 0.000 0.784 317 P CB 0.828 32.474 31.700 -0.090 0.000 0.923 318 N N 1.165 119.768 118.700 -0.162 0.000 2.545 318 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 318 N C 1.204 176.620 175.510 -0.157 0.000 1.043 318 N CA 0.746 53.717 53.050 -0.131 0.000 0.879 318 N CB -0.580 37.842 38.487 -0.110 0.000 1.210 318 N HN 0.265 nan 8.380 nan 0.000 0.437 319 D N 0.737 120.976 120.400 -0.268 0.000 2.263 319 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 319 D C 0.121 176.325 176.300 -0.161 0.000 0.971 319 D CA 0.462 54.311 54.000 -0.251 0.000 0.867 319 D CB 0.122 40.644 40.800 -0.463 0.000 0.929 319 D HN 0.294 nan 8.370 nan 0.000 0.492 320 Q N 0.000 119.704 119.800 -0.161 0.000 2.315 320 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 320 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 320 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 320 Q HN 0.000 nan 8.270 nan 0.000 0.481