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 1hyr_1_B DATA FIRST_RESID 89 DATA SEQUENCE IPLTESYcGP cPKNWIcYKN NcYQFFDESK NWYESQAScM SQNASLLKVY DATA SEQUENCE SKEDQDLLKL VKSYHWMGLV HIPTNGSWQW EDGSILSPNL LTIIEMQKGD DATA SEQUENCE cALYASSFKG YIENcSTPNT YIcMQRTV 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.118 176.117 0.002 0.000 1.063 89 I CA 0.000 61.301 61.300 0.002 0.000 1.566 89 I CB 0.000 38.001 38.000 0.002 0.000 1.214 90 P HA 0.513 nan 4.420 nan 0.000 0.262 90 P C -0.735 176.567 177.300 0.003 0.000 1.339 90 P CA 0.520 63.622 63.100 0.004 0.000 0.706 90 P CB 0.416 32.118 31.700 0.005 0.000 1.424 91 L N -2.812 118.413 121.223 0.004 0.000 2.664 91 L HA 0.256 4.596 4.340 0.000 0.000 0.239 91 L C -0.448 176.424 176.870 0.004 0.000 1.198 91 L CA -0.626 54.216 54.840 0.002 0.000 0.976 91 L CB -1.386 40.673 42.059 0.001 0.000 1.149 91 L HN 0.327 nan 8.230 nan 0.000 0.614 92 T N -2.376 112.181 114.554 0.005 0.000 2.738 92 T HA 0.496 4.846 4.350 0.000 0.000 0.293 92 T C 0.057 174.759 174.700 0.005 0.000 0.913 92 T CA -0.066 62.039 62.100 0.009 0.000 1.103 92 T CB 0.872 69.747 68.868 0.011 0.000 0.880 92 T HN 0.534 nan 8.240 nan 0.000 0.526 93 E N 3.065 123.268 120.200 0.006 0.000 2.035 93 E HA 0.345 4.695 4.350 0.000 0.000 0.271 93 E C 0.179 176.782 176.600 0.005 0.000 0.953 93 E CA -0.566 55.825 56.400 -0.015 0.000 0.777 93 E CB 0.978 30.658 29.700 -0.033 0.000 1.104 93 E HN 0.857 nan 8.360 nan 0.000 0.408 94 S N 2.322 118.025 115.700 0.005 0.000 2.758 94 S HA 0.463 4.933 4.470 0.000 0.000 0.292 94 S C -0.455 174.160 174.600 0.024 0.000 1.131 94 S CA -0.653 57.594 58.200 0.079 0.000 0.997 94 S CB 0.708 63.950 63.200 0.069 0.000 1.111 94 S HN 0.313 nan 8.310 nan 0.000 0.552 95 Y N -1.044 119.257 120.300 0.002 0.000 2.457 95 Y HA 0.533 5.083 4.550 0.000 0.000 0.333 95 Y C 0.370 176.274 175.900 0.005 0.000 1.119 95 Y CA -1.147 56.956 58.100 0.006 0.000 1.143 95 Y CB 1.387 39.849 38.460 0.003 0.000 1.230 95 Y HN 0.878 nan 8.280 nan 0.000 0.469 96 c N 3.207 121.890 118.600 0.138 0.000 2.285 96 c HA 0.669 5.239 4.570 0.000 0.000 0.335 96 c C 1.105 175.252 174.090 0.094 0.000 1.267 96 c CA -0.518 55.865 56.329 0.090 0.000 1.762 96 c CB -1.476 41.077 42.510 0.073 0.000 2.365 96 c HN 1.041 nan 8.230 nan 0.000 0.527 97 G N 6.529 115.366 108.800 0.061 0.000 3.483 97 G HA2 0.004 3.964 3.960 0.000 0.000 0.255 97 G HA3 0.004 3.964 3.960 0.000 0.000 0.255 97 G C -2.427 172.487 174.900 0.022 0.000 1.284 97 G CA -0.521 44.600 45.100 0.035 0.000 0.913 97 G HN 0.682 nan 8.290 nan 0.000 0.633 98 P HA 0.194 nan 4.420 nan 0.000 0.254 98 P C -0.388 176.877 177.300 -0.059 0.000 1.186 98 P CA 0.265 63.345 63.100 -0.033 0.000 0.868 98 P CB 0.054 31.727 31.700 -0.045 0.000 0.856 99 c N 5.820 124.381 118.600 -0.064 0.000 2.802 99 c HA 0.471 5.041 4.570 0.000 0.000 0.307 99 c C -2.195 171.761 174.090 -0.222 0.000 1.222 99 c CA -1.679 54.579 56.329 -0.118 0.000 1.580 99 c CB 1.626 44.142 42.510 0.010 0.000 2.119 99 c HN 0.405 nan 8.230 nan 0.000 0.479 100 P HA 0.102 nan 4.420 nan 0.000 0.264 100 P C 0.726 177.833 177.300 -0.322 0.000 1.193 100 P CA 0.375 63.100 63.100 -0.625 0.000 0.763 100 P CB 0.501 31.345 31.700 -1.426 0.000 0.810 101 K N 3.240 123.555 120.400 -0.142 0.000 2.476 101 K HA -0.336 3.984 4.320 0.000 0.000 0.202 101 K C 0.481 177.129 176.600 0.080 0.000 0.677 101 K CA 2.329 58.612 56.287 -0.007 0.000 0.906 101 K CB -0.486 32.028 32.500 0.023 0.000 0.389 101 K HN 0.495 nan 8.250 nan 0.000 0.993 102 N N 0.112 118.912 118.700 0.166 0.000 2.758 102 N HA 0.069 4.809 4.740 0.000 0.000 0.293 102 N C -0.863 174.839 175.510 0.320 0.000 1.273 102 N CA 0.178 53.346 53.050 0.196 0.000 1.022 102 N CB -0.004 38.564 38.487 0.135 0.000 1.334 102 N HN 0.202 nan 8.380 nan 0.000 0.519 103 W N 0.411 121.722 121.300 0.017 0.000 2.298 103 W HA 0.467 5.128 4.660 0.001 0.000 0.358 103 W C 0.910 177.459 176.519 0.049 0.000 1.241 103 W CA -0.734 56.624 57.345 0.022 0.000 1.385 103 W CB 0.430 29.904 29.460 0.023 0.000 1.225 103 W HN -0.104 nan 8.180 nan 0.000 0.654 104 I N 2.351 123.083 120.570 0.271 0.000 2.428 104 I HA 0.160 4.330 4.170 0.000 0.000 0.289 104 I C -0.186 176.119 176.117 0.312 0.000 1.019 104 I CA -0.351 61.089 61.300 0.232 0.000 1.351 104 I CB 0.698 38.822 38.000 0.207 0.000 1.412 104 I HN 0.072 nan 8.210 nan 0.000 0.513 105 c N 7.282 126.041 118.600 0.265 0.000 2.396 105 c HA 0.588 5.158 4.570 0.000 0.000 0.321 105 c C -1.109 173.181 174.090 0.333 0.000 1.233 105 c CA -0.441 56.042 56.329 0.258 0.000 1.440 105 c CB 0.559 43.169 42.510 0.167 0.000 2.110 105 c HN 0.720 nan 8.230 nan 0.000 0.473 106 Y N 4.829 125.250 120.300 0.202 0.000 2.307 106 Y HA 0.415 4.965 4.550 0.001 0.000 0.323 106 Y C 0.250 176.250 175.900 0.167 0.000 1.100 106 Y CA -0.618 57.590 58.100 0.181 0.000 1.140 106 Y CB 0.689 39.278 38.460 0.216 0.000 1.159 106 Y HN 0.868 nan 8.280 nan 0.000 0.436 107 K N 4.574 124.790 120.400 -0.307 0.000 3.150 107 K HA -0.293 4.027 4.320 0.000 0.000 0.267 107 K C -0.263 176.316 176.600 -0.034 0.000 1.028 107 K CA 1.030 57.174 56.287 -0.239 0.000 0.753 107 K CB -1.287 31.000 32.500 -0.354 0.000 1.288 107 K HN 0.907 nan 8.250 nan 0.000 0.473 108 N N 0.185 118.884 118.700 -0.002 0.000 2.738 108 N HA -0.173 4.567 4.740 0.000 0.000 0.249 108 N C -1.359 174.159 175.510 0.013 0.000 1.047 108 N CA 1.220 54.279 53.050 0.014 0.000 0.707 108 N CB -0.630 37.859 38.487 0.004 0.000 0.937 108 N HN 0.495 nan 8.380 nan 0.000 0.545 109 N N -0.591 118.116 118.700 0.012 0.000 2.324 109 N HA 0.414 5.154 4.740 0.000 0.000 0.285 109 N C -0.877 174.483 175.510 -0.250 0.000 1.076 109 N CA -0.271 52.699 53.050 -0.132 0.000 0.864 109 N CB 1.362 39.788 38.487 -0.102 0.000 1.632 109 N HN 0.109 nan 8.380 nan 0.000 0.478 110 c N 1.990 120.422 118.600 -0.280 0.000 2.358 110 c HA 0.705 5.275 4.570 0.000 0.000 0.342 110 c C -0.635 173.336 174.090 -0.198 0.000 1.234 110 c CA -0.701 55.616 56.329 -0.019 0.000 1.969 110 c CB -0.971 41.698 42.510 0.264 0.000 2.346 110 c HN 0.610 nan 8.230 nan 0.000 0.525 111 Y N 0.580 121.011 120.300 0.217 0.000 2.534 111 Y HA 0.620 5.170 4.550 -0.000 0.000 0.345 111 Y C -0.191 175.414 175.900 -0.492 0.000 1.031 111 Y CA -0.677 57.333 58.100 -0.150 0.000 1.022 111 Y CB 1.513 39.909 38.460 -0.107 0.000 1.292 111 Y HN 0.604 nan 8.280 nan 0.000 0.459 112 Q N 1.551 120.853 119.800 -0.830 0.000 2.315 112 Q HA 0.605 4.945 4.340 0.000 0.000 0.273 112 Q C -2.320 173.105 176.000 -0.959 0.000 1.053 112 Q CA -0.641 54.508 55.803 -1.089 0.000 0.817 112 Q CB 1.406 28.850 28.738 -2.157 0.000 1.326 112 Q HN 0.514 nan 8.270 nan 0.000 0.423 113 F N 3.540 123.000 119.950 -0.817 0.000 2.411 113 F HA 0.509 5.036 4.527 0.000 0.000 0.352 113 F C -0.683 174.673 175.800 -0.740 0.000 1.123 113 F CA -0.522 57.105 58.000 -0.623 0.000 1.044 113 F CB 0.787 39.541 39.000 -0.410 0.000 1.135 113 F HN 0.421 nan 8.300 nan 0.000 0.461 114 F N 3.044 122.769 119.950 -0.375 0.000 2.361 114 F HA 0.220 4.747 4.527 -0.001 0.000 0.364 114 F C 1.048 176.705 175.800 -0.238 0.000 1.120 114 F CA -0.933 56.811 58.000 -0.427 0.000 1.102 114 F CB 0.884 39.309 39.000 -0.959 0.000 1.183 114 F HN 0.466 nan 8.300 nan 0.000 0.476 115 D N 1.590 122.034 120.400 0.072 0.000 2.344 115 D HA -0.066 4.574 4.640 0.000 0.000 0.242 115 D C -0.320 176.057 176.300 0.129 0.000 1.159 115 D CA 0.114 54.175 54.000 0.100 0.000 0.859 115 D CB -0.252 40.588 40.800 0.068 0.000 0.925 115 D HN 0.550 nan 8.370 nan 0.000 0.510 116 E N 1.251 121.561 120.200 0.183 0.000 1.986 116 E HA 0.163 4.513 4.350 0.000 0.000 0.264 116 E C -0.116 176.659 176.600 0.292 0.000 1.023 116 E CA -0.433 56.097 56.400 0.215 0.000 0.834 116 E CB 0.773 30.614 29.700 0.235 0.000 1.111 116 E HN 0.173 nan 8.360 nan 0.000 0.417 117 S N 3.573 119.399 115.700 0.210 0.000 2.626 117 S HA 0.013 4.483 4.470 0.000 0.000 0.303 117 S C 0.002 174.741 174.600 0.232 0.000 1.256 117 S CA 0.035 58.364 58.200 0.214 0.000 1.069 117 S CB 0.584 63.857 63.200 0.121 0.000 0.807 117 S HN 0.371 nan 8.310 nan 0.000 0.500 118 K N 1.662 122.236 120.400 0.290 0.000 2.533 118 K HA 0.326 4.646 4.320 0.000 0.000 0.272 118 K C -0.437 176.335 176.600 0.286 0.000 0.985 118 K CA -0.982 55.424 56.287 0.199 0.000 0.876 118 K CB 1.311 33.834 32.500 0.038 0.000 1.452 118 K HN 0.671 nan 8.250 nan 0.000 0.439 119 N N 0.143 118.946 118.700 0.173 0.000 2.305 119 N HA -0.121 4.619 4.740 0.000 0.000 0.232 119 N C 0.641 176.098 175.510 -0.089 0.000 1.274 119 N CA 0.327 53.482 53.050 0.175 0.000 0.870 119 N CB 0.419 38.996 38.487 0.149 0.000 1.105 119 N HN 0.596 nan 8.380 nan 0.000 0.436 120 W N 2.449 123.406 121.300 -0.572 0.000 2.354 120 W HA -0.163 4.496 4.660 -0.000 0.000 0.315 120 W C 1.277 177.341 176.519 -0.759 0.000 1.206 120 W CA 1.310 57.866 57.345 -1.315 0.000 1.290 120 W CB -0.465 28.000 29.460 -1.658 0.000 1.152 120 W HN 0.735 nan 8.180 nan 0.000 0.489 121 Y N 0.656 120.959 120.300 0.006 0.000 2.224 121 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 121 Y C 2.345 178.096 175.900 -0.247 0.000 1.146 121 Y CA 1.929 60.008 58.100 -0.035 0.000 1.182 121 Y CB -0.992 37.529 38.460 0.101 0.000 0.983 121 Y HN 0.070 nan 8.280 nan 0.000 0.524 122 E N -0.310 119.844 120.200 -0.076 0.000 2.204 122 E HA -0.131 4.219 4.350 0.000 0.000 0.194 122 E C 2.120 178.494 176.600 -0.376 0.000 0.989 122 E CA 1.177 57.485 56.400 -0.152 0.000 0.824 122 E CB -0.102 29.553 29.700 -0.076 0.000 0.756 122 E HN 0.390 nan 8.360 nan 0.000 0.477 123 S N 0.742 116.077 115.700 -0.609 0.000 2.371 123 S HA -0.150 4.320 4.470 0.000 0.000 0.221 123 S C 1.938 176.116 174.600 -0.704 0.000 1.036 123 S CA 0.566 58.206 58.200 -0.932 0.000 0.965 123 S CB -0.099 62.492 63.200 -1.015 0.000 0.845 123 S HN 0.255 nan 8.310 nan 0.000 0.475 124 Q N 1.524 120.840 119.800 -0.806 0.000 2.029 124 Q HA -0.231 4.109 4.340 0.000 0.000 0.209 124 Q C 2.216 178.030 176.000 -0.310 0.000 0.999 124 Q CA 1.916 57.340 55.803 -0.630 0.000 0.857 124 Q CB -0.460 27.861 28.738 -0.695 0.000 0.926 124 Q HN 0.520 nan 8.270 nan 0.000 0.415 125 A N 0.143 122.818 122.820 -0.241 0.000 1.917 125 A HA -0.241 4.079 4.320 0.000 0.000 0.219 125 A C 2.232 179.734 177.584 -0.136 0.000 1.182 125 A CA 2.054 54.010 52.037 -0.135 0.000 0.633 125 A CB -1.154 17.788 19.000 -0.096 0.000 0.819 125 A HN 0.539 nan 8.150 nan 0.000 0.448 126 S N -1.294 114.277 115.700 -0.215 0.000 2.370 126 S HA -0.205 4.265 4.470 0.000 0.000 0.226 126 S C 1.938 176.484 174.600 -0.090 0.000 1.033 126 S CA 1.755 59.843 58.200 -0.187 0.000 1.011 126 S CB -0.748 62.255 63.200 -0.329 0.000 0.852 126 S HN 0.675 nan 8.310 nan 0.000 0.457 127 c N 1.317 119.878 118.600 -0.064 0.000 2.475 127 c HA 0.220 4.790 4.570 0.000 0.000 0.279 127 c C 2.673 176.800 174.090 0.062 0.000 1.322 127 c CA 0.230 56.604 56.329 0.075 0.000 1.734 127 c CB -1.007 41.559 42.510 0.094 0.000 2.005 127 c HN 0.560 nan 8.230 nan 0.000 0.495 128 M N 1.812 121.410 119.600 -0.003 0.000 2.374 128 M HA -0.071 4.409 4.480 0.000 0.000 0.264 128 M C 2.151 178.457 176.300 0.010 0.000 1.067 128 M CA 1.412 56.716 55.300 0.006 0.000 1.103 128 M CB -1.164 31.428 32.600 -0.013 0.000 1.402 128 M HN 0.574 nan 8.290 nan 0.000 0.444 129 S N -0.868 114.834 115.700 0.004 0.000 2.701 129 S HA 0.026 4.496 4.470 0.000 0.000 0.220 129 S C 1.094 175.712 174.600 0.030 0.000 0.954 129 S CA 0.159 58.364 58.200 0.007 0.000 0.936 129 S CB -0.058 63.138 63.200 -0.007 0.000 0.777 129 S HN 0.597 nan 8.310 nan 0.000 0.518 130 Q N 0.536 120.367 119.800 0.052 0.000 2.057 130 Q HA 0.282 4.622 4.340 0.000 0.000 0.216 130 Q C -0.413 175.597 176.000 0.016 0.000 0.788 130 Q CA -0.322 55.517 55.803 0.060 0.000 1.053 130 Q CB 0.403 29.244 28.738 0.171 0.000 1.210 130 Q HN 0.520 nan 8.270 nan 0.000 0.455 131 N N 0.048 118.757 118.700 0.016 0.000 2.780 131 N HA -0.212 4.528 4.740 0.000 0.000 0.248 131 N C -1.224 174.295 175.510 0.015 0.000 1.102 131 N CA 0.885 53.933 53.050 -0.003 0.000 0.697 131 N CB -0.776 37.687 38.487 -0.040 0.000 1.028 131 N HN 0.474 nan 8.380 nan 0.000 0.554 132 A N -1.218 121.648 122.820 0.076 0.000 2.548 132 A HA 0.926 5.246 4.320 0.000 0.000 0.282 132 A C -0.164 177.489 177.584 0.116 0.000 1.288 132 A CA 0.370 52.490 52.037 0.138 0.000 0.748 132 A CB 1.131 20.331 19.000 0.332 0.000 1.339 132 A HN 0.975 nan 8.150 nan 0.000 0.475 133 S N -1.670 114.113 115.700 0.139 0.000 2.672 133 S HA 0.657 5.127 4.470 0.000 0.000 0.271 133 S C -1.455 173.217 174.600 0.120 0.000 1.171 133 S CA -0.733 57.527 58.200 0.100 0.000 0.817 133 S CB 0.349 63.608 63.200 0.099 0.000 1.150 133 S HN 0.692 nan 8.310 nan 0.000 0.478 134 L N 1.867 123.149 121.223 0.098 0.000 2.439 134 L HA 0.381 4.721 4.340 0.000 0.000 0.269 134 L C 0.538 177.527 176.870 0.198 0.000 1.179 134 L CA -0.540 54.382 54.840 0.137 0.000 0.828 134 L CB 0.146 42.263 42.059 0.098 0.000 1.106 134 L HN 0.844 nan 8.230 nan 0.000 0.467 135 L N 3.763 125.091 121.223 0.175 0.000 2.667 135 L HA -0.086 4.254 4.340 0.000 0.000 0.296 135 L C 0.288 177.260 176.870 0.169 0.000 1.252 135 L CA 0.628 55.552 54.840 0.140 0.000 0.891 135 L CB -0.005 42.081 42.059 0.046 0.000 1.141 135 L HN 0.719 nan 8.230 nan 0.000 0.501 136 K N 5.682 126.041 120.400 -0.068 0.000 2.426 136 K HA 0.499 4.819 4.320 0.000 0.000 0.254 136 K C -1.176 175.070 176.600 -0.589 0.000 0.936 136 K CA -0.860 55.001 56.287 -0.711 0.000 0.801 136 K CB 1.825 33.935 32.500 -0.649 0.000 1.139 136 K HN 0.565 nan 8.250 nan 0.000 0.424 137 V N 3.443 122.891 119.914 -0.777 0.000 2.394 137 V HA 0.410 4.530 4.120 0.000 0.000 0.282 137 V C -0.382 175.677 176.094 -0.058 0.000 1.031 137 V CA -0.241 61.984 62.300 -0.124 0.000 0.881 137 V CB 0.529 32.487 31.823 0.225 0.000 0.982 137 V HN 0.941 nan 8.190 nan 0.000 0.451 138 Y N 2.533 122.780 120.300 -0.087 0.000 2.499 138 Y HA 0.669 5.219 4.550 -0.000 0.000 0.253 138 Y C 0.411 176.325 175.900 0.023 0.000 1.105 138 Y CA -0.187 57.886 58.100 -0.045 0.000 1.240 138 Y CB -0.170 38.230 38.460 -0.101 0.000 1.289 138 Y HN 0.871 nan 8.280 nan 0.000 0.534 139 S N -0.193 115.283 115.700 -0.372 0.000 2.511 139 S HA 0.257 4.727 4.470 0.000 0.000 0.283 139 S C -0.307 174.141 174.600 -0.253 0.000 1.078 139 S CA -1.077 56.952 58.200 -0.286 0.000 0.994 139 S CB 1.113 64.123 63.200 -0.316 0.000 1.171 139 S HN 0.280 nan 8.310 nan 0.000 0.444 140 K N 1.701 121.885 120.400 -0.360 0.000 2.286 140 K HA -0.199 4.121 4.320 0.000 0.000 0.203 140 K C 1.242 177.707 176.600 -0.225 0.000 1.045 140 K CA 2.130 58.016 56.287 -0.669 0.000 0.935 140 K CB -0.086 31.885 32.500 -0.881 0.000 0.737 140 K HN 0.716 nan 8.250 nan 0.000 0.460 141 E N 0.729 120.838 120.200 -0.152 0.000 2.042 141 E HA -0.102 4.248 4.350 0.000 0.000 0.189 141 E C 1.472 178.073 176.600 0.001 0.000 0.974 141 E CA 1.128 57.495 56.400 -0.055 0.000 0.806 141 E CB -0.022 29.643 29.700 -0.058 0.000 0.769 141 E HN 0.183 nan 8.360 nan 0.000 0.451 142 D N 0.446 120.803 120.400 -0.072 0.000 2.264 142 D HA -0.081 4.560 4.640 0.000 0.000 0.208 142 D C 0.423 176.785 176.300 0.103 0.000 0.966 142 D CA 0.895 54.871 54.000 -0.040 0.000 0.864 142 D CB 0.146 40.849 40.800 -0.160 0.000 0.933 142 D HN 0.152 nan 8.370 nan 0.000 0.499 143 Q N 0.464 120.314 119.800 0.083 0.000 2.324 143 Q HA 0.066 4.406 4.340 0.000 0.000 0.373 143 Q C 0.061 176.191 176.000 0.217 0.000 0.909 143 Q CA -0.222 55.687 55.803 0.177 0.000 1.135 143 Q CB 0.756 29.536 28.738 0.070 0.000 1.313 143 Q HN 0.310 nan 8.270 nan 0.000 0.417 144 D N 0.469 121.015 120.400 0.243 0.000 2.310 144 D HA -0.146 4.494 4.640 0.000 0.000 0.212 144 D C 1.437 177.740 176.300 0.005 0.000 0.965 144 D CA 0.487 54.612 54.000 0.209 0.000 0.879 144 D CB 0.237 41.136 40.800 0.166 0.000 0.921 144 D HN 0.311 nan 8.370 nan 0.000 0.510 145 L N -1.076 119.999 121.223 -0.246 0.000 2.201 145 L HA -0.017 4.323 4.340 0.000 0.000 0.212 145 L C 2.059 178.748 176.870 -0.301 0.000 1.105 145 L CA 0.686 55.279 54.840 -0.412 0.000 0.775 145 L CB -1.760 39.850 42.059 -0.747 0.000 0.913 145 L HN -0.088 nan 8.230 nan 0.000 0.440 146 L N -0.057 120.982 121.223 -0.306 0.000 2.447 146 L HA -0.112 4.228 4.340 0.000 0.000 0.225 146 L C 2.414 179.123 176.870 -0.269 0.000 1.148 146 L CA 1.271 55.883 54.840 -0.380 0.000 0.808 146 L CB -1.200 40.475 42.059 -0.639 0.000 0.928 146 L HN 0.431 nan 8.230 nan 0.000 0.448 147 K N -1.310 118.991 120.400 -0.164 0.000 2.217 147 K HA -0.006 4.314 4.320 0.000 0.000 0.202 147 K C 0.814 177.369 176.600 -0.076 0.000 1.051 147 K CA 0.497 56.750 56.287 -0.058 0.000 0.952 147 K CB 0.145 32.688 32.500 0.073 0.000 0.736 147 K HN 0.148 nan 8.250 nan 0.000 0.453 148 L N 1.201 122.355 121.223 -0.115 0.000 2.872 148 L HA 0.180 4.521 4.340 0.000 0.000 0.245 148 L C -0.245 176.534 176.870 -0.150 0.000 1.211 148 L CA 0.140 54.905 54.840 -0.124 0.000 1.013 148 L CB 0.241 42.220 42.059 -0.133 0.000 1.326 148 L HN -0.197 nan 8.230 nan 0.000 0.525 149 V N 1.535 121.373 119.914 -0.126 0.000 2.498 149 V HA 0.208 4.328 4.120 0.000 0.000 0.279 149 V C 0.676 176.714 176.094 -0.094 0.000 1.048 149 V CA -0.676 61.550 62.300 -0.124 0.000 0.967 149 V CB 1.325 33.155 31.823 0.013 0.000 0.988 149 V HN 0.421 nan 8.190 nan 0.000 0.473 150 K N 3.384 123.725 120.400 -0.098 0.000 2.095 150 K HA 0.758 5.078 4.320 0.000 0.000 0.252 150 K C 0.046 176.628 176.600 -0.030 0.000 0.977 150 K CA -0.025 56.201 56.287 -0.102 0.000 0.900 150 K CB 1.621 34.060 32.500 -0.102 0.000 1.060 150 K HN 0.711 nan 8.250 nan 0.000 0.449 151 S N -0.137 115.418 115.700 -0.242 0.000 3.880 151 S HA -0.190 4.280 4.470 0.000 0.000 0.639 151 S C -1.420 172.753 174.600 -0.712 0.000 1.856 151 S CA -0.005 57.966 58.200 -0.381 0.000 2.023 151 S CB -0.838 62.267 63.200 -0.159 0.000 0.328 151 S HN 0.595 nan 8.310 nan 0.000 1.793 152 Y N 1.290 121.343 120.300 -0.412 0.000 2.364 152 Y HA 0.709 5.258 4.550 -0.001 0.000 0.340 152 Y C 0.263 175.800 175.900 -0.606 0.000 0.975 152 Y CA -0.517 57.375 58.100 -0.346 0.000 1.089 152 Y CB 1.761 40.029 38.460 -0.320 0.000 1.192 152 Y HN 0.679 nan 8.280 nan 0.000 0.454 153 H N -0.314 118.832 119.070 0.127 0.000 2.771 153 H HA 0.253 4.809 4.556 -0.000 0.000 0.361 153 H C -1.346 174.128 175.328 0.242 0.000 1.108 153 H CA -1.684 54.446 56.048 0.137 0.000 1.201 153 H CB 0.825 30.679 29.762 0.153 0.000 1.681 153 H HN 0.755 nan 8.280 nan 0.000 0.534 154 W N 3.971 125.478 121.300 0.346 0.000 2.377 154 W HA 0.140 4.800 4.660 0.000 0.000 0.341 154 W C 0.445 177.139 176.519 0.292 0.000 1.240 154 W CA -0.051 57.476 57.345 0.302 0.000 1.311 154 W CB 0.371 29.941 29.460 0.184 0.000 1.175 154 W HN 0.555 nan 8.180 nan 0.000 0.571 155 M N 1.381 121.409 119.600 0.713 0.000 2.531 155 M HA 0.557 5.037 4.480 0.000 0.000 0.286 155 M C 0.656 177.329 176.300 0.623 0.000 1.232 155 M CA -0.647 54.986 55.300 0.555 0.000 0.877 155 M CB 1.563 34.497 32.600 0.557 0.000 1.726 155 M HN 0.453 nan 8.290 nan 0.000 0.463 156 G N 1.386 110.554 108.800 0.614 0.000 2.780 156 G HA2 0.081 4.041 3.960 0.000 0.000 0.205 156 G HA3 0.081 4.041 3.960 0.000 0.000 0.205 156 G C 0.178 175.411 174.900 0.557 0.000 1.158 156 G CA -0.009 45.489 45.100 0.664 0.000 0.812 156 G HN 0.522 nan 8.290 nan 0.000 0.521 157 L N 1.800 123.187 121.223 0.275 0.000 2.485 157 L HA 0.357 4.697 4.340 0.000 0.000 0.279 157 L C -0.004 176.999 176.870 0.223 0.000 1.124 157 L CA -0.295 54.451 54.840 -0.157 0.000 0.888 157 L CB 0.757 42.561 42.059 -0.425 0.000 1.217 157 L HN -0.113 nan 8.230 nan 0.000 0.464 158 V N 5.022 125.034 119.914 0.164 0.000 2.630 158 V HA 0.363 4.483 4.120 0.000 0.000 0.305 158 V C 0.463 176.499 176.094 -0.098 0.000 1.046 158 V CA -0.872 61.436 62.300 0.014 0.000 0.934 158 V CB 1.385 33.167 31.823 -0.067 0.000 1.003 158 V HN 0.725 nan 8.190 nan 0.000 0.451 159 H N 2.607 121.302 119.070 -0.626 0.000 2.509 159 H HA 0.654 5.210 4.556 0.000 0.000 0.360 159 H C -1.011 173.990 175.328 -0.546 0.000 1.398 159 H CA -0.664 54.773 56.048 -1.018 0.000 1.429 159 H CB 1.268 30.411 29.762 -1.033 0.000 1.611 159 H HN 0.453 nan 8.280 nan 0.000 0.606 160 I N 2.799 122.905 120.570 -0.773 0.000 2.590 160 I HA 0.108 4.278 4.170 0.000 0.000 0.283 160 I C -1.823 173.935 176.117 -0.600 0.000 1.154 160 I CA -1.630 59.366 61.300 -0.506 0.000 1.067 160 I CB 2.621 40.419 38.000 -0.336 0.000 1.243 160 I HN 0.493 nan 8.210 nan 0.000 0.451 161 P HA -0.209 nan 4.420 nan 0.000 0.214 161 P C 1.546 178.704 177.300 -0.236 0.000 1.163 161 P CA 2.271 65.181 63.100 -0.316 0.000 0.883 161 P CB -0.090 31.495 31.700 -0.192 0.000 0.788 162 T N -1.470 112.975 114.554 -0.181 0.000 2.570 162 T HA -0.217 4.133 4.350 0.000 0.000 0.266 162 T C 1.856 176.477 174.700 -0.131 0.000 1.071 162 T CA 1.772 63.795 62.100 -0.129 0.000 1.172 162 T CB -1.245 67.563 68.868 -0.101 0.000 0.864 162 T HN 0.058 nan 8.240 nan 0.000 0.421 163 N N 1.442 120.050 118.700 -0.154 0.000 2.124 163 N HA 0.191 4.931 4.740 0.000 0.000 0.189 163 N C 1.871 177.282 175.510 -0.166 0.000 1.050 163 N CA 1.637 54.609 53.050 -0.130 0.000 0.848 163 N CB -0.525 37.895 38.487 -0.112 0.000 1.027 163 N HN 0.763 nan 8.380 nan 0.000 0.435 164 G N 0.009 108.638 108.800 -0.284 0.000 2.273 164 G HA2 -0.193 3.767 3.960 0.000 0.000 0.162 164 G HA3 -0.193 3.767 3.960 0.000 0.000 0.162 164 G C 0.228 174.948 174.900 -0.300 0.000 1.006 164 G CA 0.395 45.284 45.100 -0.352 0.000 0.704 164 G HN 0.589 nan 8.290 nan 0.000 0.487 165 S N -0.874 114.683 115.700 -0.239 0.000 2.625 165 S HA 0.747 5.217 4.470 0.000 0.000 0.262 165 S C -0.195 174.272 174.600 -0.222 0.000 1.223 165 S CA -0.196 57.956 58.200 -0.080 0.000 0.993 165 S CB 1.016 64.209 63.200 -0.010 0.000 1.051 165 S HN 0.525 nan 8.310 nan 0.000 0.562 166 W N 0.241 121.534 121.300 -0.013 0.000 2.936 166 W HA 0.600 5.260 4.660 0.000 0.000 0.338 166 W C -0.543 175.894 176.519 -0.136 0.000 1.121 166 W CA -0.532 56.772 57.345 -0.068 0.000 1.209 166 W CB 1.640 31.029 29.460 -0.118 0.000 1.420 166 W HN 0.925 nan 8.180 nan 0.000 0.516 167 Q N 0.332 120.154 119.800 0.036 0.000 2.482 167 Q HA 0.562 4.902 4.340 0.000 0.000 0.286 167 Q C -1.393 174.554 176.000 -0.089 0.000 1.007 167 Q CA -1.062 54.721 55.803 -0.032 0.000 0.801 167 Q CB 1.815 30.591 28.738 0.064 0.000 1.455 167 Q HN 0.502 nan 8.270 nan 0.000 0.398 168 W N 0.828 122.246 121.300 0.197 0.000 2.166 168 W HA 0.295 4.955 4.660 -0.000 0.000 0.364 168 W C 0.371 176.995 176.519 0.176 0.000 1.344 168 W CA -0.494 56.973 57.345 0.203 0.000 1.471 168 W CB 0.457 30.024 29.460 0.179 0.000 1.220 168 W HN 0.633 nan 8.180 nan 0.000 0.666 169 E N 1.721 122.197 120.200 0.460 0.000 3.400 169 E HA -0.061 4.289 4.350 0.000 0.000 0.290 169 E C -0.767 175.972 176.600 0.232 0.000 1.464 169 E CA 0.478 57.065 56.400 0.313 0.000 1.555 169 E CB -1.200 28.671 29.700 0.286 0.000 1.262 169 E HN 0.421 nan 8.360 nan 0.000 0.452 170 D N -2.318 118.217 120.400 0.224 0.000 4.013 170 D HA 0.040 4.680 4.640 0.000 0.000 0.194 170 D C 0.736 177.130 176.300 0.158 0.000 1.367 170 D CA 0.053 54.149 54.000 0.159 0.000 1.349 170 D CB -0.884 39.994 40.800 0.130 0.000 1.143 170 D HN 0.129 nan 8.370 nan 0.000 0.868 171 G N 0.327 109.215 108.800 0.147 0.000 2.485 171 G HA2 -0.409 3.551 3.960 0.000 0.000 0.255 171 G HA3 -0.409 3.551 3.960 0.000 0.000 0.255 171 G C 0.736 175.737 174.900 0.168 0.000 0.992 171 G CA 0.736 45.911 45.100 0.127 0.000 0.643 171 G HN 0.798 nan 8.290 nan 0.000 0.565 172 S N 1.531 117.369 115.700 0.230 0.000 2.752 172 S HA 0.248 4.718 4.470 0.000 0.000 0.329 172 S C 1.104 175.939 174.600 0.391 0.000 1.204 172 S CA 0.049 58.426 58.200 0.295 0.000 1.252 172 S CB -0.101 63.295 63.200 0.327 0.000 1.053 172 S HN 0.425 nan 8.310 nan 0.000 0.533 173 I N 3.213 123.938 120.570 0.259 0.000 3.045 173 I HA 0.020 4.190 4.170 0.000 0.000 0.288 173 I C 0.753 177.070 176.117 0.334 0.000 1.238 173 I CA -0.121 61.314 61.300 0.224 0.000 1.396 173 I CB 0.310 38.403 38.000 0.155 0.000 1.355 173 I HN 0.422 nan 8.210 nan 0.000 0.601 174 L N 5.178 126.554 121.223 0.255 0.000 2.315 174 L HA 0.224 4.564 4.340 0.000 0.000 0.283 174 L C 0.131 177.169 176.870 0.281 0.000 1.089 174 L CA 0.122 55.171 54.840 0.349 0.000 0.833 174 L CB 0.866 42.997 42.059 0.120 0.000 1.170 174 L HN 0.625 nan 8.230 nan 0.000 0.442 175 S N 7.061 122.949 115.700 0.313 0.000 2.563 175 S HA 0.079 4.549 4.470 0.000 0.000 0.284 175 S C -1.364 173.330 174.600 0.156 0.000 1.331 175 S CA -0.825 57.498 58.200 0.204 0.000 1.047 175 S CB 0.790 64.103 63.200 0.188 0.000 0.859 175 S HN 0.622 nan 8.310 nan 0.000 0.514 176 P HA -0.128 nan 4.420 nan 0.000 0.212 176 P C -0.192 177.146 177.300 0.063 0.000 1.174 176 P CA 1.315 64.462 63.100 0.079 0.000 0.934 176 P CB 0.012 31.749 31.700 0.062 0.000 0.791 177 N N -1.206 117.522 118.700 0.047 0.000 3.170 177 N HA 0.246 4.986 4.740 0.000 0.000 0.305 177 N C 0.512 176.028 175.510 0.010 0.000 1.499 177 N CA 0.002 53.066 53.050 0.023 0.000 1.110 177 N CB -0.182 38.306 38.487 0.002 0.000 1.390 177 N HN 0.103 nan 8.380 nan 0.000 0.508 178 L N -1.026 120.231 121.223 0.057 0.000 2.588 178 L HA 0.403 4.743 4.340 0.000 0.000 0.194 178 L C -0.017 176.950 176.870 0.162 0.000 1.070 178 L CA 0.426 55.311 54.840 0.076 0.000 0.852 178 L CB 0.316 42.479 42.059 0.174 0.000 1.199 178 L HN 0.165 nan 8.230 nan 0.000 0.486 179 L N -0.519 120.805 121.223 0.168 0.000 2.370 179 L HA 0.435 4.776 4.340 0.000 0.000 0.266 179 L C -0.702 176.196 176.870 0.046 0.000 1.002 179 L CA -0.412 54.528 54.840 0.167 0.000 0.818 179 L CB 2.234 44.399 42.059 0.178 0.000 1.325 179 L HN -0.157 nan 8.230 nan 0.000 0.418 180 T N 3.266 117.827 114.554 0.010 0.000 2.743 180 T HA 0.517 4.867 4.350 0.000 0.000 0.292 180 T C -0.023 174.582 174.700 -0.160 0.000 0.972 180 T CA -0.154 61.909 62.100 -0.061 0.000 0.967 180 T CB 0.325 69.158 68.868 -0.057 0.000 0.926 180 T HN 0.249 nan 8.240 nan 0.000 0.459 181 I N 4.884 125.344 120.570 -0.182 0.000 2.291 181 I HA 0.317 4.487 4.170 0.000 0.000 0.290 181 I C -0.351 175.614 176.117 -0.254 0.000 1.050 181 I CA -0.667 60.469 61.300 -0.273 0.000 1.245 181 I CB 0.648 38.450 38.000 -0.330 0.000 1.405 181 I HN 0.455 nan 8.210 nan 0.000 0.478 182 I N 6.197 126.540 120.570 -0.377 0.000 2.365 182 I HA 0.128 4.298 4.170 0.000 0.000 0.291 182 I C 0.447 176.460 176.117 -0.174 0.000 1.004 182 I CA -0.172 60.941 61.300 -0.313 0.000 1.311 182 I CB 0.762 38.440 38.000 -0.537 0.000 1.401 182 I HN 0.474 nan 8.210 nan 0.000 0.491 183 E N 6.341 126.501 120.200 -0.066 0.000 1.865 183 E HA 0.101 4.452 4.350 0.000 0.000 0.269 183 E C 0.684 177.303 176.600 0.032 0.000 1.177 183 E CA -0.014 56.384 56.400 -0.004 0.000 0.932 183 E CB 0.641 30.350 29.700 0.014 0.000 1.066 183 E HN 0.640 nan 8.360 nan 0.000 0.405 184 M N 1.980 121.619 119.600 0.066 0.000 2.257 184 M HA -0.005 4.475 4.480 0.000 0.000 0.260 184 M C 0.039 176.359 176.300 0.034 0.000 1.102 184 M CA 1.204 56.553 55.300 0.081 0.000 1.169 184 M CB 0.732 33.415 32.600 0.138 0.000 1.323 184 M HN 0.272 nan 8.290 nan 0.000 0.447 185 Q N 1.418 121.240 119.800 0.036 0.000 2.394 185 Q HA 0.346 4.686 4.340 0.000 0.000 0.273 185 Q C -1.321 174.704 176.000 0.042 0.000 1.089 185 Q CA -0.437 55.384 55.803 0.029 0.000 0.812 185 Q CB 1.984 30.738 28.738 0.026 0.000 1.353 185 Q HN 0.259 nan 8.270 nan 0.000 0.438 186 K N 0.931 121.352 120.400 0.035 0.000 2.363 186 K HA 0.484 4.804 4.320 0.000 0.000 0.289 186 K C 0.152 176.776 176.600 0.039 0.000 1.063 186 K CA 0.079 56.386 56.287 0.034 0.000 0.967 186 K CB 0.328 32.844 32.500 0.028 0.000 0.987 186 K HN 0.734 nan 8.250 nan 0.000 0.473 187 G N 1.277 110.098 108.800 0.036 0.000 2.606 187 G HA2 0.140 4.100 3.960 0.000 0.000 0.300 187 G HA3 0.140 4.100 3.960 0.000 0.000 0.300 187 G C -0.933 173.951 174.900 -0.026 0.000 1.360 187 G CA -0.571 44.550 45.100 0.035 0.000 0.783 187 G HN 0.464 nan 8.290 nan 0.000 0.484 188 D N -0.865 119.498 120.400 -0.062 0.000 2.469 188 D HA 0.240 4.880 4.640 0.000 0.000 0.215 188 D C 0.228 176.434 176.300 -0.156 0.000 1.154 188 D CA 0.224 54.104 54.000 -0.201 0.000 0.832 188 D CB 0.696 41.392 40.800 -0.173 0.000 1.008 188 D HN 0.259 nan 8.370 nan 0.000 0.506 189 c N 0.645 119.244 118.600 -0.001 0.000 2.710 189 c HA 0.938 5.509 4.570 0.000 0.000 0.367 189 c C -0.104 174.222 174.090 0.393 0.000 1.315 189 c CA -0.579 55.762 56.329 0.020 0.000 1.764 189 c CB 1.744 43.985 42.510 -0.448 0.000 2.182 189 c HN 0.291 nan 8.230 nan 0.000 0.491 190 A N 0.624 123.756 122.820 0.518 0.000 2.488 190 A HA 0.758 5.078 4.320 0.000 0.000 0.298 190 A C -1.465 176.406 177.584 0.477 0.000 1.044 190 A CA -0.336 51.898 52.037 0.330 0.000 0.693 190 A CB 0.630 19.562 19.000 -0.113 0.000 1.272 190 A HN 0.787 nan 8.150 nan 0.000 0.402 191 L N 1.969 123.338 121.223 0.244 0.000 2.312 191 L HA 0.403 4.743 4.340 0.000 0.000 0.281 191 L C -0.354 176.693 176.870 0.294 0.000 1.070 191 L CA -0.684 54.267 54.840 0.185 0.000 0.805 191 L CB 1.165 43.209 42.059 -0.025 0.000 1.174 191 L HN 0.805 nan 8.230 nan 0.000 0.434 192 Y N 2.822 123.270 120.300 0.247 0.000 2.304 192 Y HA 0.608 5.157 4.550 -0.000 0.000 0.328 192 Y C -0.115 175.891 175.900 0.177 0.000 1.123 192 Y CA -0.549 57.672 58.100 0.201 0.000 1.218 192 Y CB 1.155 39.713 38.460 0.163 0.000 1.207 192 Y HN 0.622 nan 8.280 nan 0.000 0.495 193 A N 3.870 126.146 122.820 -0.908 0.000 2.430 193 A HA 0.582 4.902 4.320 0.000 0.000 0.300 193 A C -0.692 176.300 177.584 -0.987 0.000 1.124 193 A CA -0.804 50.812 52.037 -0.702 0.000 0.766 193 A CB 1.220 20.146 19.000 -0.124 0.000 1.328 193 A HN 0.718 nan 8.150 nan 0.000 0.424 194 S N 0.174 115.562 115.700 -0.521 0.000 2.552 194 S HA 0.357 4.827 4.470 0.000 0.000 0.289 194 S C 0.713 175.185 174.600 -0.214 0.000 1.304 194 S CA 1.271 59.288 58.200 -0.305 0.000 1.063 194 S CB -0.127 62.963 63.200 -0.182 0.000 0.848 194 S HN 2.015 nan 8.310 nan 0.000 0.499 195 S N 2.965 118.582 115.700 -0.138 0.000 4.064 195 S HA -0.167 4.303 4.470 0.000 0.000 0.405 195 S C -0.051 174.632 174.600 0.139 0.000 0.923 195 S CA 0.405 58.631 58.200 0.043 0.000 1.172 195 S CB -2.132 61.103 63.200 0.057 0.000 0.833 195 S HN 1.017 nan 8.310 nan 0.000 0.528 196 F N -0.934 119.083 119.950 0.112 0.000 2.829 196 F HA -0.244 4.284 4.527 0.001 0.000 0.237 196 F C 0.736 176.558 175.800 0.037 0.000 1.017 196 F CA 1.545 59.653 58.000 0.180 0.000 0.882 196 F CB -1.100 37.986 39.000 0.142 0.000 0.795 196 F HN 0.371 nan 8.300 nan 0.000 0.848 197 K N 0.163 120.511 120.400 -0.086 0.000 2.267 197 K HA 0.796 5.116 4.320 0.000 0.000 0.246 197 K C 0.464 176.971 176.600 -0.154 0.000 0.954 197 K CA -0.555 55.653 56.287 -0.132 0.000 0.824 197 K CB 2.200 34.610 32.500 -0.150 0.000 1.167 197 K HN 0.207 nan 8.250 nan 0.000 0.431 198 G N 2.024 110.696 108.800 -0.213 0.000 2.730 198 G HA2 0.382 4.342 3.960 0.000 0.000 0.291 198 G HA3 0.382 4.342 3.960 0.000 0.000 0.291 198 G C -1.517 173.200 174.900 -0.304 0.000 1.456 198 G CA -0.328 44.674 45.100 -0.164 0.000 0.996 198 G HN 0.374 nan 8.290 nan 0.000 0.528 199 Y N 2.310 122.577 120.300 -0.056 0.000 2.341 199 Y HA 0.370 4.921 4.550 0.001 0.000 0.340 199 Y C 1.035 176.897 175.900 -0.063 0.000 0.997 199 Y CA -0.611 57.450 58.100 -0.064 0.000 1.149 199 Y CB 1.325 39.748 38.460 -0.062 0.000 1.171 199 Y HN 0.342 nan 8.280 nan 0.000 0.494 200 I N 4.028 124.615 120.570 0.028 0.000 2.533 200 I HA 0.088 4.258 4.170 0.000 0.000 0.284 200 I C 0.244 176.423 176.117 0.104 0.000 1.109 200 I CA 0.605 61.942 61.300 0.062 0.000 1.412 200 I CB 0.533 38.566 38.000 0.055 0.000 1.396 200 I HN 0.703 nan 8.210 nan 0.000 0.543 201 E N 5.561 125.858 120.200 0.161 0.000 2.459 201 E HA 0.237 4.587 4.350 0.000 0.000 0.275 201 E C -0.855 175.878 176.600 0.222 0.000 0.987 201 E CA -0.936 55.550 56.400 0.143 0.000 0.828 201 E CB 1.500 31.230 29.700 0.050 0.000 1.428 201 E HN 0.483 nan 8.360 nan 0.000 0.457 202 N N 0.873 119.687 118.700 0.191 0.000 2.452 202 N HA 0.010 4.750 4.740 0.000 0.000 0.266 202 N C 0.598 176.297 175.510 0.315 0.000 1.175 202 N CA 0.024 53.188 53.050 0.190 0.000 0.945 202 N CB 0.525 39.094 38.487 0.138 0.000 1.063 202 N HN 0.485 nan 8.380 nan 0.000 0.472 203 c N 1.616 120.314 118.600 0.163 0.000 2.409 203 c HA -0.065 4.505 4.570 0.000 0.000 0.284 203 c C 1.963 176.138 174.090 0.141 0.000 1.354 203 c CA 0.582 56.901 56.329 -0.016 0.000 1.787 203 c CB -1.016 41.283 42.510 -0.351 0.000 1.900 203 c HN 0.680 nan 8.230 nan 0.000 0.520 204 S N -0.089 115.749 115.700 0.229 0.000 2.660 204 S HA 0.047 4.517 4.470 0.000 0.000 0.227 204 S C 0.393 175.140 174.600 0.244 0.000 0.948 204 S CA 0.111 58.460 58.200 0.248 0.000 0.948 204 S CB -0.144 63.177 63.200 0.202 0.000 0.779 204 S HN 0.687 nan 8.310 nan 0.000 0.487 205 T N 4.871 119.621 114.554 0.328 0.000 2.767 205 T HA 0.353 4.704 4.350 0.000 0.000 0.284 205 T C -2.781 172.120 174.700 0.335 0.000 0.973 205 T CA -1.805 60.453 62.100 0.265 0.000 0.996 205 T CB 1.440 70.424 68.868 0.194 0.000 0.927 205 T HN 0.013 nan 8.240 nan 0.000 0.456 206 P HA 0.302 nan 4.420 nan 0.000 0.276 206 P C -0.822 176.552 177.300 0.123 0.000 1.235 206 P CA -0.383 62.855 63.100 0.230 0.000 0.772 206 P CB 0.596 32.389 31.700 0.155 0.000 0.871 207 N N -0.337 118.440 118.700 0.128 0.000 2.610 207 N HA 0.353 5.093 4.740 0.000 0.000 0.264 207 N C -0.577 174.999 175.510 0.110 0.000 1.348 207 N CA -0.678 52.312 53.050 -0.099 0.000 0.819 207 N CB 1.216 39.333 38.487 -0.618 0.000 1.521 207 N HN 0.317 nan 8.380 nan 0.000 0.497 208 T N -1.426 113.168 114.554 0.067 0.000 2.828 208 T HA 0.458 4.808 4.350 0.000 0.000 0.290 208 T C -0.666 174.290 174.700 0.427 0.000 1.019 208 T CA -0.002 62.248 62.100 0.249 0.000 1.031 208 T CB 0.195 69.154 68.868 0.152 0.000 1.001 208 T HN 0.484 nan 8.240 nan 0.000 0.531 209 Y N -1.521 118.967 120.300 0.314 0.000 2.677 209 Y HA 0.817 5.367 4.550 -0.000 0.000 0.334 209 Y C -1.392 174.599 175.900 0.153 0.000 1.154 209 Y CA -2.342 55.943 58.100 0.308 0.000 1.070 209 Y CB 1.061 39.703 38.460 0.304 0.000 1.294 209 Y HN 0.651 nan 8.280 nan 0.000 0.475 210 I N 1.741 122.388 120.570 0.127 0.000 2.499 210 I HA 0.474 4.644 4.170 0.000 0.000 0.288 210 I C -1.054 175.059 176.117 -0.007 0.000 1.048 210 I CA -0.599 60.543 61.300 -0.264 0.000 1.062 210 I CB 1.766 39.406 38.000 -0.599 0.000 1.238 210 I HN 0.665 nan 8.210 nan 0.000 0.426 211 c N 6.148 124.727 118.600 -0.035 0.000 2.364 211 c HA 0.690 5.260 4.570 0.000 0.000 0.356 211 c C 0.085 174.193 174.090 0.030 0.000 1.201 211 c CA -0.552 55.839 56.329 0.103 0.000 2.227 211 c CB 1.218 43.905 42.510 0.294 0.000 2.387 211 c HN 0.760 nan 8.230 nan 0.000 0.546 212 M N 2.896 122.588 119.600 0.152 0.000 2.267 212 M HA 0.345 4.825 4.480 0.000 0.000 0.289 212 M C -1.266 175.112 176.300 0.130 0.000 1.043 212 M CA -0.077 55.279 55.300 0.093 0.000 0.928 212 M CB 1.513 34.138 32.600 0.042 0.000 1.613 212 M HN 0.871 nan 8.290 nan 0.000 0.450 213 Q N 4.326 124.200 119.800 0.123 0.000 2.327 213 Q HA 0.403 4.743 4.340 0.000 0.000 0.270 213 Q C -1.183 174.786 176.000 -0.051 0.000 1.022 213 Q CA -0.612 55.217 55.803 0.044 0.000 0.773 213 Q CB 1.767 30.517 28.738 0.019 0.000 1.251 213 Q HN 0.790 nan 8.270 nan 0.000 0.457 214 R N 2.956 123.416 120.500 -0.067 0.000 2.248 214 R HA 0.166 4.506 4.340 0.000 0.000 0.337 214 R C -0.625 175.634 176.300 -0.069 0.000 1.085 214 R CA 0.057 56.105 56.100 -0.086 0.000 0.934 214 R CB 0.367 30.598 30.300 -0.115 0.000 1.034 214 R HN 0.597 nan 8.270 nan 0.000 0.465 215 T N 3.719 118.237 114.554 -0.060 0.000 2.903 215 T HA -0.055 4.295 4.350 0.000 0.000 0.299 215 T C 0.975 175.647 174.700 -0.046 0.000 1.041 215 T CA 0.158 62.229 62.100 -0.049 0.000 1.138 215 T CB 0.189 69.037 68.868 -0.032 0.000 1.040 215 T HN 0.497 nan 8.240 nan 0.000 0.524 216 V N 0.000 119.887 119.914 -0.045 0.000 2.409 216 V HA 0.000 4.120 4.120 0.000 0.000 0.244 216 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 216 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556