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 2ac0_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENLRKKG 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.618 174.600 0.030 0.000 1.055 96 S CA 0.000 58.225 58.200 0.041 0.000 1.107 96 S CB 0.000 63.234 63.200 0.057 0.000 0.593 97 V N 4.460 124.390 119.914 0.025 0.000 2.406 97 V HA 0.448 4.567 4.120 -0.001 0.000 0.272 97 V C -2.296 173.805 176.094 0.011 0.000 1.043 97 V CA -1.477 60.835 62.300 0.020 0.000 0.915 97 V CB 0.210 32.049 31.823 0.026 0.000 0.988 97 V HN 0.229 nan 8.190 nan 0.000 0.466 98 P HA 0.171 nan 4.420 nan 0.000 0.272 98 P C 0.078 177.382 177.300 0.008 0.000 1.223 98 P CA -0.102 63.001 63.100 0.005 0.000 0.784 98 P CB 0.481 32.182 31.700 0.003 0.000 0.923 99 S N 0.831 116.535 115.700 0.008 0.000 2.558 99 S HA -0.019 4.450 4.470 -0.001 0.000 0.288 99 S C 0.822 175.436 174.600 0.024 0.000 1.318 99 S CA -0.053 58.154 58.200 0.011 0.000 1.056 99 S CB 0.032 63.232 63.200 0.001 0.000 0.853 99 S HN 0.553 nan 8.310 nan 0.000 0.505 100 Q N 2.265 122.081 119.800 0.027 0.000 2.194 100 Q HA 0.211 4.550 4.340 -0.001 0.000 0.214 100 Q C -0.141 175.893 176.000 0.057 0.000 0.838 100 Q CA -0.529 55.297 55.803 0.038 0.000 0.972 100 Q CB -0.266 28.486 28.738 0.023 0.000 1.131 100 Q HN 0.732 nan 8.270 nan 0.000 0.498 101 K N 1.106 121.538 120.400 0.054 0.000 2.383 101 K HA 0.178 4.498 4.320 -0.001 0.000 0.286 101 K C -0.628 176.041 176.600 0.115 0.000 1.051 101 K CA -0.196 56.129 56.287 0.064 0.000 0.974 101 K CB 0.765 33.285 32.500 0.032 0.000 0.968 101 K HN -0.212 nan 8.250 nan 0.000 0.475 102 T N 4.120 118.744 114.554 0.117 0.000 2.831 102 T HA -0.080 4.269 4.350 -0.001 0.000 0.291 102 T C -1.103 173.729 174.700 0.222 0.000 0.981 102 T CA 0.410 62.597 62.100 0.144 0.000 1.174 102 T CB -0.304 68.622 68.868 0.097 0.000 0.929 102 T HN 0.627 nan 8.240 nan 0.000 0.532 103 Y N 3.277 123.627 120.300 0.084 0.000 2.400 103 Y HA 0.229 4.778 4.550 -0.001 0.000 0.335 103 Y C 1.094 177.080 175.900 0.144 0.000 1.066 103 Y CA -0.746 57.411 58.100 0.095 0.000 1.285 103 Y CB 0.729 39.247 38.460 0.097 0.000 1.103 103 Y HN 0.620 nan 8.280 nan 0.000 0.490 104 Q N 3.979 123.756 119.800 -0.037 0.000 2.167 104 Q HA 0.095 4.435 4.340 -0.001 0.000 0.202 104 Q C 1.248 177.097 176.000 -0.251 0.000 0.970 104 Q CA 1.153 56.910 55.803 -0.076 0.000 0.855 104 Q CB 0.078 28.801 28.738 -0.026 0.000 0.911 104 Q HN 1.030 nan 8.270 nan 0.000 0.438 105 G N 0.391 108.821 108.800 -0.615 0.000 2.749 105 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.242 105 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.242 105 G C 0.562 175.270 174.900 -0.320 0.000 1.364 105 G CA 0.267 44.935 45.100 -0.719 0.000 0.888 105 G HN 0.425 nan 8.290 nan 0.000 0.566 106 S N -1.567 113.907 115.700 -0.377 0.000 2.507 106 S HA -0.013 4.456 4.470 -0.001 0.000 0.235 106 S C 1.585 175.849 174.600 -0.559 0.000 0.988 106 S CA 2.070 59.991 58.200 -0.466 0.000 0.944 106 S CB -0.148 62.719 63.200 -0.555 0.000 0.762 106 S HN 0.701 nan 8.310 nan 0.000 0.526 107 Y N 1.677 121.927 120.300 -0.084 0.000 2.457 107 Y HA 0.446 4.995 4.550 -0.001 0.000 0.263 107 Y C 1.660 177.561 175.900 0.000 0.000 1.164 107 Y CA -0.782 57.285 58.100 -0.056 0.000 1.274 107 Y CB -0.464 37.929 38.460 -0.111 0.000 1.097 107 Y HN 0.335 nan 8.280 nan 0.000 0.523 108 G N 1.441 110.287 108.800 0.078 0.000 2.351 108 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.297 108 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.297 108 G C -0.359 174.642 174.900 0.167 0.000 1.054 108 G CA -0.154 44.997 45.100 0.085 0.000 1.123 108 G HN 0.307 nan 8.290 nan 0.000 0.512 109 F N 1.738 121.688 119.950 -0.000 0.000 2.424 109 F HA 0.768 5.294 4.527 -0.001 0.000 0.356 109 F C 0.546 176.373 175.800 0.046 0.000 1.110 109 F CA -1.328 56.685 58.000 0.022 0.000 1.161 109 F CB 0.641 39.627 39.000 -0.023 0.000 1.115 109 F HN 0.317 nan 8.300 nan 0.000 0.507 110 R N 5.191 125.509 120.500 -0.303 0.000 2.837 110 R HA 0.673 5.013 4.340 -0.001 0.000 0.271 110 R C -1.372 174.716 176.300 -0.354 0.000 0.993 110 R CA -1.029 54.850 56.100 -0.367 0.000 0.931 110 R CB 2.088 32.294 30.300 -0.157 0.000 1.206 110 R HN 0.639 nan 8.270 nan 0.000 0.474 111 L N 0.460 121.486 121.223 -0.328 0.000 2.331 111 L HA 0.744 5.083 4.340 -0.001 0.000 0.275 111 L C 0.415 177.046 176.870 -0.398 0.000 1.022 111 L CA -0.750 53.913 54.840 -0.296 0.000 0.812 111 L CB 1.964 43.832 42.059 -0.318 0.000 1.257 111 L HN 0.761 nan 8.230 nan 0.000 0.435 112 G N 0.984 109.515 108.800 -0.450 0.000 2.605 112 G HA2 0.781 4.741 3.960 -0.001 0.000 0.296 112 G HA3 0.781 4.741 3.960 -0.001 0.000 0.296 112 G C -1.685 172.712 174.900 -0.839 0.000 1.304 112 G CA -0.344 44.470 45.100 -0.476 0.000 0.941 112 G HN 0.289 nan 8.290 nan 0.000 0.475 113 F N -0.324 119.505 119.950 -0.202 0.000 2.569 113 F HA 0.435 4.962 4.527 -0.001 0.000 0.312 113 F C 0.297 176.075 175.800 -0.037 0.000 1.109 113 F CA -0.848 57.009 58.000 -0.239 0.000 0.919 113 F CB 2.056 40.634 39.000 -0.703 0.000 1.211 113 F HN 0.175 nan 8.300 nan 0.000 0.446 114 L N 2.416 123.754 121.223 0.192 0.000 2.485 114 L HA 0.073 4.413 4.340 -0.001 0.000 0.275 114 L C 0.305 177.296 176.870 0.203 0.000 1.207 114 L CA -0.171 54.776 54.840 0.178 0.000 0.855 114 L CB 0.297 42.440 42.059 0.139 0.000 1.114 114 L HN 0.667 nan 8.230 nan 0.000 0.485 115 H N 2.428 121.575 119.070 0.127 0.000 2.848 115 H HA 0.222 4.777 4.556 -0.001 0.000 0.341 115 H C -0.764 174.623 175.328 0.099 0.000 1.060 115 H CA 0.163 56.279 56.048 0.113 0.000 1.444 115 H CB 0.765 30.576 29.762 0.083 0.000 1.446 115 H HN 0.520 nan 8.280 nan 0.000 0.583 116 S N 2.239 117.520 115.700 -0.698 0.000 2.579 116 S HA 0.538 5.007 4.470 -0.001 0.000 0.272 116 S C 0.088 174.356 174.600 -0.554 0.000 1.141 116 S CA -0.395 57.471 58.200 -0.556 0.000 0.843 116 S CB 1.755 64.858 63.200 -0.161 0.000 1.122 116 S HN 1.049 nan 8.310 nan 0.000 0.468 117 G N 0.497 109.115 108.800 -0.303 0.000 2.553 117 G HA2 0.424 4.383 3.960 -0.001 0.000 0.278 117 G HA3 0.424 4.383 3.960 -0.001 0.000 0.278 117 G C 0.463 175.311 174.900 -0.088 0.000 1.349 117 G CA 0.172 45.197 45.100 -0.125 0.000 1.037 117 G HN 0.806 nan 8.290 nan 0.000 0.508 118 T N -3.030 111.487 114.554 -0.062 0.000 3.293 118 T HA 0.587 4.936 4.350 -0.001 0.000 0.276 118 T C 0.696 175.359 174.700 -0.063 0.000 1.003 118 T CA 0.362 62.412 62.100 -0.084 0.000 0.916 118 T CB 0.118 68.921 68.868 -0.107 0.000 1.134 118 T HN 0.906 nan 8.240 nan 0.000 0.530 119 A N 1.886 124.680 122.820 -0.043 0.000 2.566 119 A HA 0.216 4.536 4.320 -0.001 0.000 0.245 119 A C 1.734 179.300 177.584 -0.031 0.000 1.056 119 A CA 0.054 52.074 52.037 -0.029 0.000 0.757 119 A CB 0.081 19.070 19.000 -0.018 0.000 0.979 119 A HN 0.618 nan 8.150 nan 0.000 0.508 120 K N 1.637 122.021 120.400 -0.027 0.000 2.071 120 K HA -0.201 4.118 4.320 -0.001 0.000 0.217 120 K C 0.811 177.401 176.600 -0.017 0.000 1.054 120 K CA 2.257 58.528 56.287 -0.026 0.000 0.937 120 K CB -0.146 32.345 32.500 -0.016 0.000 0.719 120 K HN 0.632 nan 8.250 nan 0.000 0.454 121 S N 0.547 116.244 115.700 -0.005 0.000 2.526 121 S HA 0.128 4.597 4.470 -0.001 0.000 0.245 121 S C -0.454 174.153 174.600 0.011 0.000 1.103 121 S CA -0.496 57.709 58.200 0.007 0.000 1.095 121 S CB 0.881 64.089 63.200 0.013 0.000 0.826 121 S HN 0.248 nan 8.310 nan 0.000 0.468 122 V N 3.441 123.356 119.914 0.002 0.000 2.788 122 V HA -0.013 4.106 4.120 -0.001 0.000 0.307 122 V C 1.736 177.846 176.094 0.026 0.000 1.069 122 V CA 1.284 63.587 62.300 0.005 0.000 1.173 122 V CB 0.995 32.810 31.823 -0.013 0.000 0.925 122 V HN 0.736 nan 8.190 nan 0.000 0.492 123 T N 2.467 117.039 114.554 0.030 0.000 2.951 123 T HA -0.008 4.341 4.350 -0.001 0.000 0.268 123 T C 0.598 175.341 174.700 0.071 0.000 1.073 123 T CA 0.817 62.946 62.100 0.047 0.000 1.134 123 T CB -0.252 68.639 68.868 0.039 0.000 0.884 123 T HN 0.836 nan 8.240 nan 0.000 0.479 124 C N 0.925 120.269 119.300 0.072 0.000 2.989 124 C HA 0.680 5.139 4.460 -0.001 0.000 0.397 124 C C -1.010 174.036 174.990 0.092 0.000 1.022 124 C CA -0.286 58.794 59.018 0.104 0.000 1.232 124 C CB 0.939 28.753 27.740 0.122 0.000 1.638 124 C HN 0.543 nan 8.230 nan 0.000 0.534 125 T N 4.265 118.896 114.554 0.128 0.000 3.032 125 T HA 0.552 4.901 4.350 -0.001 0.000 0.312 125 T C -1.879 172.936 174.700 0.192 0.000 1.078 125 T CA -0.189 61.978 62.100 0.110 0.000 1.028 125 T CB 1.119 70.003 68.868 0.026 0.000 1.091 125 T HN 0.762 nan 8.240 nan 0.000 0.457 126 Y N 3.566 123.870 120.300 0.006 0.000 2.341 126 Y HA 0.653 5.202 4.550 -0.001 0.000 0.337 126 Y C 0.050 175.938 175.900 -0.019 0.000 1.014 126 Y CA -0.673 57.376 58.100 -0.086 0.000 1.111 126 Y CB 1.665 39.963 38.460 -0.270 0.000 1.194 126 Y HN 0.548 nan 8.280 nan 0.000 0.462 127 S N 8.285 123.647 115.700 -0.565 0.000 2.404 127 S HA 0.345 4.814 4.470 -0.001 0.000 0.309 127 S C -2.001 172.075 174.600 -0.873 0.000 1.076 127 S CA -1.700 56.219 58.200 -0.468 0.000 1.095 127 S CB 0.789 63.910 63.200 -0.132 0.000 0.972 127 S HN 0.648 nan 8.310 nan 0.000 0.484 128 P HA -0.030 nan 4.420 nan 0.000 0.217 128 P C 1.363 178.562 177.300 -0.167 0.000 1.150 128 P CA 1.115 64.065 63.100 -0.250 0.000 0.832 128 P CB 0.062 31.793 31.700 0.053 0.000 0.787 129 A N -0.602 122.136 122.820 -0.138 0.000 1.908 129 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 129 A C 2.088 179.625 177.584 -0.078 0.000 1.181 129 A CA 1.519 53.510 52.037 -0.077 0.000 0.627 129 A CB -1.535 17.430 19.000 -0.058 0.000 0.818 129 A HN 0.171 nan 8.150 nan 0.000 0.445 130 L N -1.611 119.538 121.223 -0.123 0.000 2.554 130 L HA 0.092 4.431 4.340 -0.001 0.000 0.225 130 L C 0.741 177.548 176.870 -0.105 0.000 1.104 130 L CA 0.299 55.092 54.840 -0.077 0.000 0.866 130 L CB -0.174 41.878 42.059 -0.012 0.000 1.047 130 L HN 0.515 nan 8.230 nan 0.000 0.468 131 N N 1.820 120.397 118.700 -0.206 0.000 2.714 131 N HA -0.258 4.481 4.740 -0.001 0.000 0.253 131 N C -0.230 175.224 175.510 -0.095 0.000 1.024 131 N CA 0.807 53.789 53.050 -0.114 0.000 0.726 131 N CB -0.715 37.832 38.487 0.100 0.000 0.908 131 N HN 0.432 nan 8.380 nan 0.000 0.542 132 K N 0.696 120.884 120.400 -0.352 0.000 2.507 132 K HA 0.362 4.681 4.320 -0.001 0.000 0.251 132 K C -0.513 175.936 176.600 -0.251 0.000 0.943 132 K CA -0.785 55.369 56.287 -0.221 0.000 0.794 132 K CB 0.892 33.238 32.500 -0.256 0.000 1.188 132 K HN 0.290 nan 8.250 nan 0.000 0.428 133 M N 4.852 124.385 119.600 -0.110 0.000 2.233 133 M HA 0.407 4.886 4.480 -0.001 0.000 0.355 133 M C -1.653 174.486 176.300 -0.268 0.000 1.191 133 M CA -0.335 54.939 55.300 -0.043 0.000 1.101 133 M CB 0.484 33.125 32.600 0.068 0.000 1.592 133 M HN 0.545 nan 8.290 nan 0.000 0.461 134 F N 4.936 124.866 119.950 -0.033 0.000 2.467 134 F HA 0.601 5.127 4.527 -0.002 0.000 0.336 134 F C -0.055 175.737 175.800 -0.015 0.000 1.123 134 F CA -0.520 57.457 58.000 -0.038 0.000 0.964 134 F CB 1.433 40.407 39.000 -0.042 0.000 1.136 134 F HN 0.823 nan 8.300 nan 0.000 0.447 135 C N 0.810 120.174 119.300 0.106 0.000 3.288 135 C HA 0.690 5.149 4.460 -0.001 0.000 0.318 135 C C -0.932 174.107 174.990 0.082 0.000 1.356 135 C CA -1.123 57.953 59.018 0.097 0.000 1.359 135 C CB 1.374 29.171 27.740 0.094 0.000 1.688 135 C HN 0.824 nan 8.230 nan 0.000 0.467 136 Q N 0.594 120.448 119.800 0.090 0.000 2.221 136 Q HA 0.502 4.842 4.340 -0.001 0.000 0.242 136 Q C -0.428 175.626 176.000 0.090 0.000 0.940 136 Q CA -0.598 55.253 55.803 0.079 0.000 0.896 136 Q CB 1.658 30.437 28.738 0.068 0.000 1.226 136 Q HN 0.751 nan 8.270 nan 0.000 0.463 137 L N 1.566 122.831 121.223 0.070 0.000 2.559 137 L HA -0.004 4.335 4.340 -0.001 0.000 0.274 137 L C 0.440 177.346 176.870 0.060 0.000 1.205 137 L CA 0.990 55.864 54.840 0.056 0.000 0.907 137 L CB 0.064 42.125 42.059 0.003 0.000 1.153 137 L HN 1.024 nan 8.230 nan 0.000 0.490 138 A N 2.575 125.444 122.820 0.081 0.000 3.396 138 A HA -0.185 4.134 4.320 -0.001 0.000 0.267 138 A C 0.470 178.101 177.584 0.077 0.000 1.139 138 A CA 1.047 53.125 52.037 0.067 0.000 1.115 138 A CB -1.664 17.354 19.000 0.030 0.000 1.133 138 A HN 0.599 nan 8.150 nan 0.000 0.920 139 K N 1.314 121.772 120.400 0.097 0.000 2.154 139 K HA 0.503 4.822 4.320 -0.001 0.000 0.264 139 K C 0.375 177.037 176.600 0.104 0.000 1.008 139 K CA -0.064 56.273 56.287 0.083 0.000 0.937 139 K CB 0.181 32.728 32.500 0.079 0.000 1.002 139 K HN 0.347 nan 8.250 nan 0.000 0.469 140 T N 1.605 116.188 114.554 0.048 0.000 2.867 140 T HA 0.060 4.410 4.350 -0.001 0.000 0.297 140 T C -0.049 174.705 174.700 0.089 0.000 0.989 140 T CA 0.081 62.191 62.100 0.016 0.000 1.159 140 T CB -0.225 68.554 68.868 -0.147 0.000 0.928 140 T HN 0.398 nan 8.240 nan 0.000 0.538 141 C N 7.821 127.238 119.300 0.196 0.000 2.362 141 C HA 0.367 4.826 4.460 -0.001 0.000 0.309 141 C C -2.084 173.100 174.990 0.324 0.000 1.110 141 C CA -1.838 57.354 59.018 0.291 0.000 1.485 141 C CB 0.176 28.204 27.740 0.479 0.000 1.949 141 C HN 0.647 nan 8.230 nan 0.000 0.419 142 P HA 0.243 nan 4.420 nan 0.000 0.271 142 P C -0.748 176.680 177.300 0.215 0.000 1.220 142 P CA 0.393 63.669 63.100 0.292 0.000 0.768 142 P CB 1.082 32.924 31.700 0.235 0.000 0.848 143 V N 4.719 124.722 119.914 0.149 0.000 2.525 143 V HA 0.227 4.346 4.120 -0.001 0.000 0.299 143 V C 0.262 176.316 176.094 -0.066 0.000 1.034 143 V CA -0.595 61.704 62.300 -0.001 0.000 0.863 143 V CB 1.584 33.564 31.823 0.261 0.000 0.999 143 V HN 0.465 nan 8.190 nan 0.000 0.423 144 Q N 4.429 124.125 119.800 -0.173 0.000 2.261 144 Q HA 0.654 4.994 4.340 -0.001 0.000 0.252 144 Q C -1.091 174.935 176.000 0.044 0.000 0.915 144 Q CA -0.397 55.377 55.803 -0.049 0.000 0.915 144 Q CB 2.024 30.839 28.738 0.129 0.000 1.204 144 Q HN 0.591 nan 8.270 nan 0.000 0.421 145 L N 2.219 123.468 121.223 0.042 0.000 2.296 145 L HA 0.484 4.823 4.340 -0.001 0.000 0.286 145 L C -1.140 175.784 176.870 0.090 0.000 1.023 145 L CA -0.652 54.318 54.840 0.215 0.000 0.812 145 L CB 0.734 42.979 42.059 0.310 0.000 1.223 145 L HN 0.541 nan 8.230 nan 0.000 0.421 146 W N 3.763 125.120 121.300 0.095 0.000 2.600 146 W HA 0.635 5.294 4.660 -0.001 0.000 0.325 146 W C -0.481 176.119 176.519 0.136 0.000 1.034 146 W CA -0.743 56.644 57.345 0.071 0.000 1.226 146 W CB 1.952 31.402 29.460 -0.016 0.000 1.379 146 W HN 0.194 nan 8.180 nan 0.000 0.466 147 V N -0.480 119.610 119.914 0.293 0.000 2.914 147 V HA 0.539 4.658 4.120 -0.001 0.000 0.314 147 V C 0.078 176.287 176.094 0.191 0.000 1.084 147 V CA -0.737 61.702 62.300 0.232 0.000 0.963 147 V CB 2.454 34.354 31.823 0.128 0.000 1.025 147 V HN 0.486 nan 8.190 nan 0.000 0.432 148 D N 1.534 122.035 120.400 0.167 0.000 2.213 148 D HA 0.110 4.749 4.640 -0.001 0.000 0.205 148 D C 0.931 177.302 176.300 0.118 0.000 0.961 148 D CA 1.705 55.782 54.000 0.128 0.000 0.853 148 D CB 0.386 41.242 40.800 0.093 0.000 0.967 148 D HN 0.893 nan 8.370 nan 0.000 0.496 149 S N -1.547 114.246 115.700 0.155 0.000 2.595 149 S HA 0.472 4.941 4.470 -0.001 0.000 0.281 149 S C -0.412 174.285 174.600 0.161 0.000 1.117 149 S CA -0.899 57.401 58.200 0.165 0.000 0.873 149 S CB 2.093 65.403 63.200 0.182 0.000 1.108 149 S HN -0.185 nan 8.310 nan 0.000 0.477 150 T N 4.378 118.980 114.554 0.081 0.000 2.814 150 T HA 0.418 4.767 4.350 -0.001 0.000 0.297 150 T C -2.164 172.377 174.700 -0.266 0.000 0.956 150 T CA -0.571 61.504 62.100 -0.042 0.000 1.123 150 T CB 0.217 69.094 68.868 0.015 0.000 0.902 150 T HN 0.518 nan 8.240 nan 0.000 0.528 151 P HA 0.273 nan 4.420 nan 0.000 0.272 151 P C -2.618 174.428 177.300 -0.424 0.000 1.240 151 P CA -1.605 60.846 63.100 -1.082 0.000 0.791 151 P CB -0.396 30.597 31.700 -1.179 0.000 0.978 152 P HA 0.277 nan 4.420 nan 0.000 0.274 152 P C -2.526 174.726 177.300 -0.080 0.000 1.231 152 P CA -1.697 61.335 63.100 -0.114 0.000 0.790 152 P CB -1.162 30.503 31.700 -0.057 0.000 0.951 153 P HA 0.058 nan 4.420 nan 0.000 0.265 153 P C 1.057 178.341 177.300 -0.027 0.000 1.187 153 P CA 1.370 64.456 63.100 -0.022 0.000 0.766 153 P CB -0.130 31.557 31.700 -0.021 0.000 0.820 154 G N 0.905 109.693 108.800 -0.021 0.000 2.194 154 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.236 154 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.236 154 G C 0.381 175.262 174.900 -0.031 0.000 0.987 154 G CA 0.051 45.136 45.100 -0.025 0.000 0.635 154 G HN 0.625 nan 8.290 nan 0.000 0.520 155 T N 2.071 116.601 114.554 -0.041 0.000 2.932 155 T HA 0.499 4.849 4.350 -0.001 0.000 0.312 155 T C 0.672 175.359 174.700 -0.022 0.000 1.071 155 T CA 0.350 62.407 62.100 -0.072 0.000 1.128 155 T CB 0.818 69.583 68.868 -0.172 0.000 0.984 155 T HN 0.453 nan 8.240 nan 0.000 0.549 156 R N 0.949 121.420 120.500 -0.049 0.000 2.854 156 R HA 0.680 5.019 4.340 -0.001 0.000 0.271 156 R C -1.453 174.824 176.300 -0.039 0.000 0.994 156 R CA -0.913 55.172 56.100 -0.024 0.000 0.945 156 R CB 2.051 32.334 30.300 -0.028 0.000 1.194 156 R HN 0.341 nan 8.270 nan 0.000 0.476 157 V N 2.172 122.085 119.914 -0.002 0.000 2.407 157 V HA 0.440 4.559 4.120 -0.001 0.000 0.291 157 V C -0.159 175.968 176.094 0.055 0.000 1.018 157 V CA -0.755 61.556 62.300 0.019 0.000 0.842 157 V CB 1.537 33.411 31.823 0.085 0.000 0.996 157 V HN 0.612 nan 8.190 nan 0.000 0.426 158 R N 3.319 123.853 120.500 0.057 0.000 2.664 158 R HA 0.871 5.210 4.340 -0.001 0.000 0.286 158 R C -0.701 175.651 176.300 0.087 0.000 0.967 158 R CA -0.371 55.764 56.100 0.058 0.000 0.933 158 R CB 1.901 32.218 30.300 0.029 0.000 1.146 158 R HN 0.803 nan 8.270 nan 0.000 0.468 159 A N 4.585 127.437 122.820 0.055 0.000 2.393 159 A HA 0.633 4.953 4.320 -0.001 0.000 0.306 159 A C -1.189 176.363 177.584 -0.053 0.000 1.050 159 A CA -0.769 51.245 52.037 -0.038 0.000 0.724 159 A CB 1.669 20.538 19.000 -0.218 0.000 1.248 159 A HN 0.782 nan 8.150 nan 0.000 0.424 160 M N 2.241 121.795 119.600 -0.078 0.000 2.421 160 M HA 0.678 5.158 4.480 -0.001 0.000 0.287 160 M C -1.068 175.166 176.300 -0.110 0.000 1.183 160 M CA -0.502 54.759 55.300 -0.065 0.000 0.916 160 M CB 2.046 34.624 32.600 -0.037 0.000 1.701 160 M HN 0.989 nan 8.290 nan 0.000 0.470 161 A N 4.807 127.558 122.820 -0.116 0.000 2.312 161 A HA 0.859 5.179 4.320 -0.001 0.000 0.326 161 A C -0.836 176.627 177.584 -0.201 0.000 1.172 161 A CA -0.749 51.193 52.037 -0.158 0.000 0.821 161 A CB 0.529 19.444 19.000 -0.142 0.000 1.166 161 A HN 0.901 nan 8.150 nan 0.000 0.493 162 I N -1.894 118.546 120.570 -0.215 0.000 2.934 162 I HA 0.643 4.813 4.170 -0.001 0.000 0.306 162 I C -1.271 174.692 176.117 -0.257 0.000 1.110 162 I CA -1.150 60.026 61.300 -0.207 0.000 1.019 162 I CB 1.547 39.501 38.000 -0.077 0.000 1.227 162 I HN 0.550 nan 8.210 nan 0.000 0.434 163 Y N 2.336 122.634 120.300 -0.003 0.000 2.411 163 Y HA 0.171 4.720 4.550 -0.001 0.000 0.333 163 Y C 1.494 177.403 175.900 0.015 0.000 1.186 163 Y CA 0.039 58.147 58.100 0.013 0.000 1.381 163 Y CB 0.931 39.428 38.460 0.060 0.000 1.273 163 Y HN 0.651 nan 8.280 nan 0.000 0.546 164 K N 1.470 121.970 120.400 0.167 0.000 2.062 164 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 164 K C -0.128 176.531 176.600 0.098 0.000 1.051 164 K CA 0.873 57.213 56.287 0.088 0.000 0.941 164 K CB 0.090 32.621 32.500 0.053 0.000 0.719 164 K HN 0.736 nan 8.250 nan 0.000 0.440 165 Q N 0.847 120.729 119.800 0.137 0.000 2.313 165 Q HA -0.017 4.322 4.340 -0.001 0.000 0.266 165 Q C 1.028 177.054 176.000 0.044 0.000 0.989 165 Q CA 0.057 55.910 55.803 0.083 0.000 0.890 165 Q CB 1.562 30.367 28.738 0.111 0.000 1.200 165 Q HN 0.331 nan 8.270 nan 0.000 0.396 166 S N 2.427 118.125 115.700 -0.005 0.000 2.399 166 S HA -0.228 4.241 4.470 -0.001 0.000 0.231 166 S C 1.602 176.161 174.600 -0.069 0.000 1.022 166 S CA 1.456 59.645 58.200 -0.018 0.000 0.983 166 S CB -0.022 63.166 63.200 -0.021 0.000 0.803 166 S HN 0.766 nan 8.310 nan 0.000 0.480 167 Q N 0.373 120.066 119.800 -0.178 0.000 2.369 167 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 167 Q C 0.993 176.771 176.000 -0.369 0.000 0.963 167 Q CA 1.280 56.907 55.803 -0.293 0.000 0.894 167 Q CB -0.777 27.723 28.738 -0.396 0.000 0.965 167 Q HN 0.778 nan 8.270 nan 0.000 0.475 168 H N -0.124 118.927 119.070 -0.031 0.000 2.622 168 H HA 0.299 4.855 4.556 -0.001 0.000 0.269 168 H C 1.827 177.204 175.328 0.081 0.000 0.977 168 H CA 0.133 56.146 56.048 -0.058 0.000 1.179 168 H CB 0.173 29.791 29.762 -0.240 0.000 1.458 168 H HN 0.215 nan 8.280 nan 0.000 0.531 169 M N 0.702 120.404 119.600 0.170 0.000 2.195 169 M HA -0.142 4.338 4.480 -0.001 0.000 0.260 169 M C 2.037 178.419 176.300 0.138 0.000 1.066 169 M CA 2.144 57.540 55.300 0.159 0.000 1.089 169 M CB -0.518 32.132 32.600 0.082 0.000 1.377 169 M HN 0.206 nan 8.290 nan 0.000 0.411 170 T N -2.699 111.920 114.554 0.108 0.000 3.148 170 T HA 0.042 4.391 4.350 -0.001 0.000 0.253 170 T C 0.465 175.228 174.700 0.105 0.000 1.134 170 T CA -0.005 62.146 62.100 0.086 0.000 1.051 170 T CB -0.182 68.719 68.868 0.056 0.000 0.959 170 T HN 0.411 nan 8.240 nan 0.000 0.525 171 E N 1.462 121.759 120.200 0.163 0.000 2.227 171 E HA 0.381 4.731 4.350 -0.001 0.000 0.282 171 E C -0.742 175.980 176.600 0.204 0.000 1.015 171 E CA -0.689 55.813 56.400 0.169 0.000 0.823 171 E CB 1.295 31.089 29.700 0.158 0.000 1.081 171 E HN 0.060 nan 8.360 nan 0.000 0.396 172 V N 4.904 124.873 119.914 0.092 0.000 2.540 172 V HA -0.038 4.081 4.120 -0.001 0.000 0.297 172 V C 0.170 176.252 176.094 -0.020 0.000 1.024 172 V CA -0.139 62.151 62.300 -0.017 0.000 1.105 172 V CB 1.048 32.815 31.823 -0.092 0.000 0.938 172 V HN 0.491 nan 8.190 nan 0.000 0.482 173 V N 8.094 127.896 119.914 -0.186 0.000 2.439 173 V HA 0.337 4.456 4.120 -0.001 0.000 0.271 173 V C 0.554 176.554 176.094 -0.156 0.000 1.040 173 V CA 0.009 62.146 62.300 -0.272 0.000 1.002 173 V CB 0.017 31.542 31.823 -0.495 0.000 1.000 173 V HN 1.042 nan 8.190 nan 0.000 0.477 174 R N 4.106 124.593 120.500 -0.022 0.000 2.869 174 R HA 0.721 5.060 4.340 -0.001 0.000 0.263 174 R C -0.733 175.633 176.300 0.109 0.000 1.066 174 R CA -1.248 54.886 56.100 0.058 0.000 0.960 174 R CB 1.829 32.176 30.300 0.079 0.000 1.221 174 R HN 0.400 nan 8.270 nan 0.000 0.474 175 R N 0.151 120.736 120.500 0.141 0.000 2.615 175 R HA 0.231 4.570 4.340 -0.001 0.000 0.270 175 R C 0.350 176.734 176.300 0.141 0.000 1.081 175 R CA -0.353 55.831 56.100 0.140 0.000 1.154 175 R CB 0.535 30.915 30.300 0.134 0.000 1.063 175 R HN 0.790 nan 8.270 nan 0.000 0.519 176 C N 0.724 120.126 119.300 0.170 0.000 2.649 176 C HA 0.270 4.729 4.460 -0.001 0.000 0.377 176 C C -1.193 173.867 174.990 0.117 0.000 1.321 176 C CA -1.601 57.502 59.018 0.142 0.000 2.368 176 C CB 0.543 28.383 27.740 0.166 0.000 2.597 176 C HN 0.608 nan 8.230 nan 0.000 0.678 177 P HA -0.156 nan 4.420 nan 0.000 0.216 177 P C 1.392 178.732 177.300 0.066 0.000 1.150 177 P CA 2.142 65.282 63.100 0.067 0.000 0.837 177 P CB -0.309 31.423 31.700 0.053 0.000 0.786 178 H N -0.792 118.255 119.070 -0.038 0.000 2.299 178 H HA -0.126 4.430 4.556 0.001 0.000 0.302 178 H C 1.930 177.214 175.328 -0.073 0.000 1.078 178 H CA 1.957 57.944 56.048 -0.101 0.000 1.323 178 H CB -0.966 28.663 29.762 -0.223 0.000 1.381 178 H HN 0.215 nan 8.280 nan 0.000 0.498 179 H N -0.605 118.354 119.070 -0.184 0.000 2.423 179 H HA -0.055 4.500 4.556 -0.001 0.000 0.297 179 H C 2.217 177.461 175.328 -0.140 0.000 1.075 179 H CA 0.991 56.896 56.048 -0.237 0.000 1.342 179 H CB 0.167 29.903 29.762 -0.043 0.000 1.395 179 H HN 0.576 nan 8.280 nan 0.000 0.530 180 E N 1.303 121.534 120.200 0.051 0.000 2.209 180 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 180 E C 1.397 177.989 176.600 -0.014 0.000 0.993 180 E CA 0.839 57.257 56.400 0.030 0.000 0.819 180 E CB 0.161 29.891 29.700 0.049 0.000 0.745 180 E HN 0.417 nan 8.360 nan 0.000 0.477 181 R N -0.381 120.088 120.500 -0.052 0.000 2.427 181 R HA 0.103 4.443 4.340 -0.001 0.000 0.262 181 R C 1.553 177.806 176.300 -0.078 0.000 0.943 181 R CA 0.361 56.431 56.100 -0.050 0.000 1.081 181 R CB 0.207 30.493 30.300 -0.023 0.000 1.166 181 R HN 0.324 nan 8.270 nan 0.000 0.534 182 C N -0.164 119.065 119.300 -0.119 0.000 2.625 182 C HA 0.204 4.663 4.460 -0.001 0.000 0.285 182 C C 1.230 176.195 174.990 -0.042 0.000 1.279 182 C CA -0.332 58.622 59.018 -0.106 0.000 1.698 182 C CB -0.996 26.633 27.740 -0.185 0.000 1.821 182 C HN 0.503 nan 8.230 nan 0.000 0.600 183 S N 0.673 116.352 115.700 -0.035 0.000 3.581 183 S HA -0.252 4.218 4.470 -0.001 0.000 0.354 183 S C 0.025 174.612 174.600 -0.022 0.000 1.059 183 S CA 1.319 59.503 58.200 -0.026 0.000 1.060 183 S CB -2.648 60.542 63.200 -0.017 0.000 0.908 183 S HN 0.997 nan 8.310 nan 0.000 0.475 184 D N 0.568 120.954 120.400 -0.023 0.000 2.427 184 D HA 0.274 4.913 4.640 -0.001 0.000 0.224 184 D C 0.611 176.893 176.300 -0.030 0.000 1.157 184 D CA 0.272 54.262 54.000 -0.016 0.000 0.828 184 D CB 0.069 40.867 40.800 -0.004 0.000 0.974 184 D HN 0.739 nan 8.370 nan 0.000 0.498 185 S N 0.421 116.093 115.700 -0.046 0.000 2.579 185 S HA 0.042 4.511 4.470 -0.001 0.000 0.275 185 S C 0.798 175.364 174.600 -0.056 0.000 1.345 185 S CA -0.165 57.992 58.200 -0.072 0.000 1.031 185 S CB 1.126 64.271 63.200 -0.091 0.000 0.892 185 S HN 0.171 nan 8.310 nan 0.000 0.529 186 D N 0.134 120.495 120.400 -0.064 0.000 2.340 186 D HA 0.231 4.870 4.640 -0.001 0.000 0.220 186 D C 1.402 177.679 176.300 -0.038 0.000 1.039 186 D CA 0.547 54.525 54.000 -0.036 0.000 0.866 186 D CB -0.586 40.204 40.800 -0.017 0.000 0.913 186 D HN 1.097 nan 8.370 nan 0.000 0.523 187 G N -0.144 108.620 108.800 -0.060 0.000 2.232 187 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.226 187 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.226 187 G C 0.830 175.692 174.900 -0.064 0.000 0.996 187 G CA 0.325 45.394 45.100 -0.052 0.000 0.626 187 G HN 0.401 nan 8.290 nan 0.000 0.509 188 L N -0.055 121.116 121.223 -0.087 0.000 2.694 188 L HA 0.621 4.960 4.340 -0.001 0.000 0.228 188 L C 1.641 178.318 176.870 -0.322 0.000 1.048 188 L CA 0.566 55.358 54.840 -0.080 0.000 0.887 188 L CB 0.101 42.198 42.059 0.062 0.000 1.265 188 L HN 0.374 nan 8.230 nan 0.000 0.492 189 A N 1.406 123.892 122.820 -0.556 0.000 2.366 189 A HA 0.515 4.834 4.320 -0.001 0.000 0.272 189 A C -2.380 174.786 177.584 -0.697 0.000 1.135 189 A CA -1.109 50.200 52.037 -1.214 0.000 0.804 189 A CB -0.323 18.111 19.000 -0.943 0.000 1.064 189 A HN -0.090 nan 8.150 nan 0.000 0.499 190 P HA 0.141 nan 4.420 nan 0.000 0.271 190 P C -1.895 175.258 177.300 -0.245 0.000 1.218 190 P CA -1.191 61.682 63.100 -0.378 0.000 0.780 190 P CB 0.325 31.823 31.700 -0.337 0.000 0.901 191 P HA -0.163 nan 4.420 nan 0.000 0.226 191 P C 1.007 178.305 177.300 -0.004 0.000 1.153 191 P CA 1.260 64.320 63.100 -0.067 0.000 0.777 191 P CB -0.002 31.670 31.700 -0.046 0.000 0.794 192 Q N -0.828 118.986 119.800 0.024 0.000 2.432 192 Q HA -0.066 4.273 4.340 -0.001 0.000 0.205 192 Q C 0.453 176.520 176.000 0.110 0.000 0.945 192 Q CA 0.598 56.450 55.803 0.083 0.000 0.924 192 Q CB -0.999 27.804 28.738 0.108 0.000 1.016 192 Q HN 0.436 nan 8.270 nan 0.000 0.503 193 H N 1.215 120.211 119.070 -0.123 0.000 2.767 193 H HA 0.040 4.596 4.556 -0.001 0.000 0.316 193 H C 0.905 176.265 175.328 0.053 0.000 1.059 193 H CA -0.259 55.771 56.048 -0.031 0.000 1.461 193 H CB 1.726 31.435 29.762 -0.089 0.000 1.475 193 H HN 0.111 nan 8.280 nan 0.000 0.531 194 L N 5.219 126.544 121.223 0.170 0.000 2.027 194 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 194 L C 0.563 177.479 176.870 0.076 0.000 1.074 194 L CA 1.688 56.599 54.840 0.117 0.000 0.745 194 L CB 0.109 42.229 42.059 0.101 0.000 0.898 194 L HN 0.487 nan 8.230 nan 0.000 0.433 195 I N 0.710 121.317 120.570 0.062 0.000 2.336 195 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 195 I C -0.015 176.206 176.117 0.172 0.000 0.991 195 I CA -0.422 60.828 61.300 -0.085 0.000 1.227 195 I CB 1.055 38.930 38.000 -0.208 0.000 1.366 195 I HN 0.129 nan 8.210 nan 0.000 0.466 196 R N 4.314 124.906 120.500 0.153 0.000 2.892 196 R HA 0.795 5.135 4.340 -0.001 0.000 0.265 196 R C -1.308 175.150 176.300 0.264 0.000 1.025 196 R CA -1.016 55.277 56.100 0.321 0.000 0.982 196 R CB 2.597 33.022 30.300 0.208 0.000 1.185 196 R HN 0.286 nan 8.270 nan 0.000 0.484 197 V N 1.000 121.047 119.914 0.221 0.000 2.495 197 V HA 0.241 4.360 4.120 -0.001 0.000 0.298 197 V C -0.223 175.910 176.094 0.065 0.000 1.031 197 V CA -0.661 61.675 62.300 0.059 0.000 0.871 197 V CB 1.663 33.440 31.823 -0.076 0.000 0.988 197 V HN 0.679 nan 8.190 nan 0.000 0.432 198 E N 2.763 122.987 120.200 0.039 0.000 2.231 198 E HA 0.515 4.864 4.350 -0.001 0.000 0.277 198 E C 0.842 177.462 176.600 0.034 0.000 0.999 198 E CA 0.386 56.821 56.400 0.058 0.000 0.827 198 E CB 1.419 31.172 29.700 0.089 0.000 1.101 198 E HN 1.040 nan 8.360 nan 0.000 0.393 199 G N 3.706 112.524 108.800 0.030 0.000 2.198 199 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 199 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 199 G C -0.294 174.589 174.900 -0.028 0.000 1.042 199 G CA 0.430 45.537 45.100 0.012 0.000 0.791 199 G HN 0.509 nan 8.290 nan 0.000 0.502 200 N N -0.461 118.222 118.700 -0.029 0.000 2.599 200 N HA 0.281 5.021 4.740 -0.001 0.000 0.283 200 N C 0.980 176.471 175.510 -0.032 0.000 1.160 200 N CA -0.672 52.346 53.050 -0.052 0.000 0.869 200 N CB 0.962 39.395 38.487 -0.091 0.000 1.448 200 N HN 0.019 nan 8.380 nan 0.000 0.535 201 L N 2.287 123.492 121.223 -0.030 0.000 2.610 201 L HA 0.124 4.464 4.340 -0.001 0.000 0.232 201 L C 1.395 178.251 176.870 -0.023 0.000 1.149 201 L CA 0.609 55.438 54.840 -0.017 0.000 0.872 201 L CB 0.121 42.169 42.059 -0.018 0.000 0.992 201 L HN 0.282 nan 8.230 nan 0.000 0.447 202 R N -0.946 119.529 120.500 -0.041 0.000 2.359 202 R HA 0.116 4.455 4.340 -0.001 0.000 0.231 202 R C 0.413 176.677 176.300 -0.060 0.000 0.913 202 R CA -0.243 55.829 56.100 -0.047 0.000 1.075 202 R CB 0.372 30.638 30.300 -0.057 0.000 1.087 202 R HN 0.012 nan 8.270 nan 0.000 0.515 203 V N 1.833 121.708 119.914 -0.065 0.000 2.763 203 V HA -0.047 4.073 4.120 -0.001 0.000 0.306 203 V C -0.089 175.932 176.094 -0.122 0.000 1.059 203 V CA 0.540 62.764 62.300 -0.127 0.000 1.138 203 V CB 0.839 32.584 31.823 -0.131 0.000 0.940 203 V HN 0.278 nan 8.190 nan 0.000 0.489 204 E N 4.801 124.876 120.200 -0.208 0.000 2.248 204 E HA 0.402 4.751 4.350 -0.001 0.000 0.267 204 E C -1.893 174.525 176.600 -0.303 0.000 0.877 204 E CA -0.548 55.767 56.400 -0.142 0.000 0.759 204 E CB 2.291 31.949 29.700 -0.069 0.000 1.182 204 E HN 0.699 nan 8.360 nan 0.000 0.418 205 Y N 1.532 121.796 120.300 -0.061 0.000 2.341 205 Y HA 0.390 4.939 4.550 -0.001 0.000 0.337 205 Y C -0.404 175.495 175.900 -0.000 0.000 1.014 205 Y CA -0.874 57.170 58.100 -0.093 0.000 1.111 205 Y CB 1.277 39.498 38.460 -0.397 0.000 1.194 205 Y HN 0.349 nan 8.280 nan 0.000 0.462 206 L N 3.576 124.957 121.223 0.264 0.000 2.341 206 L HA 0.561 4.901 4.340 -0.001 0.000 0.278 206 L C -1.435 175.619 176.870 0.305 0.000 1.005 206 L CA -0.512 54.453 54.840 0.208 0.000 0.818 206 L CB 1.617 43.747 42.059 0.118 0.000 1.259 206 L HN 0.542 nan 8.230 nan 0.000 0.418 207 D N 3.544 124.088 120.400 0.240 0.000 2.472 207 D HA 0.197 4.837 4.640 -0.001 0.000 0.234 207 D C -0.934 175.448 176.300 0.138 0.000 1.088 207 D CA -0.151 54.005 54.000 0.260 0.000 0.882 207 D CB 0.748 41.697 40.800 0.250 0.000 1.037 207 D HN 0.462 nan 8.370 nan 0.000 0.520 208 D N 1.727 122.176 120.400 0.081 0.000 2.434 208 D HA -0.010 4.629 4.640 -0.001 0.000 0.252 208 D C 0.965 177.158 176.300 -0.178 0.000 1.185 208 D CA 0.130 54.107 54.000 -0.039 0.000 0.886 208 D CB 0.845 41.610 40.800 -0.058 0.000 1.148 208 D HN 0.341 nan 8.370 nan 0.000 0.483 209 R N 2.914 123.310 120.500 -0.173 0.000 2.280 209 R HA -0.042 4.297 4.340 -0.001 0.000 0.207 209 R C 0.989 176.984 176.300 -0.509 0.000 1.043 209 R CA 0.593 56.545 56.100 -0.247 0.000 1.006 209 R CB 0.269 30.508 30.300 -0.102 0.000 0.885 209 R HN 0.474 nan 8.270 nan 0.000 0.467 210 N N -0.918 117.496 118.700 -0.477 0.000 2.499 210 N HA -0.062 4.678 4.740 -0.001 0.000 0.182 210 N C 1.671 176.846 175.510 -0.558 0.000 1.034 210 N CA 1.504 54.286 53.050 -0.447 0.000 0.882 210 N CB 0.162 38.528 38.487 -0.201 0.000 1.125 210 N HN 0.194 nan 8.380 nan 0.000 0.436 211 T N -2.576 111.708 114.554 -0.450 0.000 3.014 211 T HA 0.173 4.523 4.350 -0.001 0.000 0.250 211 T C 0.464 175.131 174.700 -0.055 0.000 1.060 211 T CA -0.122 61.867 62.100 -0.186 0.000 1.040 211 T CB -0.181 68.643 68.868 -0.074 0.000 0.971 211 T HN 0.074 nan 8.240 nan 0.000 0.497 212 F N 0.473 120.428 119.950 0.008 0.000 2.871 212 F HA -0.196 4.331 4.527 -0.001 0.000 0.326 212 F C 0.672 176.438 175.800 -0.055 0.000 0.675 212 F CA 0.182 58.184 58.000 0.003 0.000 1.188 212 F CB -2.110 36.886 39.000 -0.006 0.000 1.567 212 F HN 0.239 nan 8.300 nan 0.000 0.325 213 R N 0.291 120.811 120.500 0.034 0.000 2.582 213 R HA 0.445 4.784 4.340 -0.001 0.000 0.271 213 R C 0.048 176.356 176.300 0.013 0.000 1.078 213 R CA -0.341 55.724 56.100 -0.058 0.000 1.127 213 R CB 0.473 30.748 30.300 -0.042 0.000 1.038 213 R HN 0.376 nan 8.270 nan 0.000 0.500 214 H N -0.270 118.738 119.070 -0.104 0.000 2.479 214 H HA 0.343 4.898 4.556 -0.001 0.000 0.335 214 H C -0.136 175.144 175.328 -0.080 0.000 1.142 214 H CA -0.680 55.236 56.048 -0.220 0.000 1.234 214 H CB 1.725 31.088 29.762 -0.664 0.000 1.503 214 H HN 0.667 nan 8.280 nan 0.000 0.510 215 S N 1.374 117.192 115.700 0.198 0.000 2.596 215 S HA 0.503 4.972 4.470 -0.001 0.000 0.270 215 S C -1.434 173.268 174.600 0.171 0.000 1.155 215 S CA -0.918 57.364 58.200 0.137 0.000 0.827 215 S CB 1.880 65.121 63.200 0.068 0.000 1.130 215 S HN 0.429 nan 8.310 nan 0.000 0.467 216 V N 1.208 121.149 119.914 0.046 0.000 2.709 216 V HA 0.845 4.964 4.120 -0.001 0.000 0.308 216 V C -1.444 174.589 176.094 -0.102 0.000 1.062 216 V CA -0.441 61.758 62.300 -0.168 0.000 0.901 216 V CB 1.582 33.243 31.823 -0.269 0.000 1.003 216 V HN 1.009 nan 8.190 nan 0.000 0.425 217 V N 6.410 126.223 119.914 -0.169 0.000 2.735 217 V HA 0.770 4.889 4.120 -0.001 0.000 0.310 217 V C -0.372 175.658 176.094 -0.107 0.000 1.061 217 V CA -0.337 61.916 62.300 -0.079 0.000 0.913 217 V CB 2.064 33.853 31.823 -0.056 0.000 1.005 217 V HN 1.028 nan 8.190 nan 0.000 0.428 218 V N 1.804 121.681 119.914 -0.062 0.000 3.040 218 V HA 0.763 4.882 4.120 -0.001 0.000 0.312 218 V C -2.963 173.101 176.094 -0.049 0.000 1.115 218 V CA -3.027 59.228 62.300 -0.075 0.000 0.998 218 V CB 2.019 33.782 31.823 -0.099 0.000 1.042 218 V HN 0.669 nan 8.190 nan 0.000 0.433 219 P HA 0.144 nan 4.420 nan 0.000 0.268 219 P C -1.110 176.166 177.300 -0.040 0.000 1.204 219 P CA 0.254 63.330 63.100 -0.042 0.000 0.768 219 P CB -0.021 31.642 31.700 -0.063 0.000 0.842 220 Y N 3.040 123.270 120.300 -0.117 0.000 2.544 220 Y HA 0.097 4.646 4.550 -0.001 0.000 0.330 220 Y C 0.217 176.041 175.900 -0.126 0.000 1.136 220 Y CA 0.410 58.430 58.100 -0.133 0.000 1.417 220 Y CB 0.314 38.674 38.460 -0.167 0.000 1.229 220 Y HN 0.384 nan 8.280 nan 0.000 0.532 221 E N 8.709 128.374 120.200 -0.891 0.000 2.199 221 E HA 0.321 4.670 4.350 -0.001 0.000 0.265 221 E C -2.480 173.491 176.600 -1.048 0.000 0.882 221 E CA -2.422 53.538 56.400 -0.732 0.000 0.759 221 E CB 1.326 30.782 29.700 -0.407 0.000 1.148 221 E HN 0.470 nan 8.360 nan 0.000 0.412 222 P HA 0.076 nan 4.420 nan 0.000 0.271 222 P C -2.515 174.606 177.300 -0.298 0.000 1.233 222 P CA -1.242 61.624 63.100 -0.390 0.000 0.789 222 P CB -0.388 31.248 31.700 -0.106 0.000 0.951 223 P HA 0.034 nan 4.420 nan 0.000 0.267 223 P C -0.291 176.908 177.300 -0.169 0.000 1.201 223 P CA 0.450 63.426 63.100 -0.206 0.000 0.775 223 P CB 0.111 31.693 31.700 -0.197 0.000 0.854 224 E N 0.190 120.292 120.200 -0.164 0.000 2.437 224 E HA 0.114 4.463 4.350 -0.001 0.000 0.263 224 E C -0.153 176.387 176.600 -0.099 0.000 1.030 224 E CA -0.244 56.080 56.400 -0.125 0.000 0.934 224 E CB -0.108 29.524 29.700 -0.114 0.000 0.943 224 E HN 0.262 nan 8.360 nan 0.000 0.444 225 V N 1.335 121.201 119.914 -0.079 0.000 2.584 225 V HA 0.258 4.377 4.120 -0.001 0.000 0.303 225 V C 1.398 177.460 176.094 -0.053 0.000 1.035 225 V CA 0.718 62.982 62.300 -0.060 0.000 1.172 225 V CB -0.277 31.517 31.823 -0.049 0.000 0.896 225 V HN 0.914 nan 8.190 nan 0.000 0.486 226 G N 2.714 111.486 108.800 -0.047 0.000 2.579 226 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.222 226 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.222 226 G C 0.756 175.625 174.900 -0.051 0.000 1.201 226 G CA 0.775 45.851 45.100 -0.039 0.000 0.710 226 G HN 1.765 nan 8.290 nan 0.000 0.516 227 S N 0.394 116.048 115.700 -0.077 0.000 2.587 227 S HA 0.377 4.846 4.470 -0.001 0.000 0.260 227 S C 0.983 175.490 174.600 -0.156 0.000 1.353 227 S CA 0.967 59.101 58.200 -0.111 0.000 0.995 227 S CB 1.035 64.154 63.200 -0.135 0.000 0.912 227 S HN 0.347 nan 8.310 nan 0.000 0.568 228 D N -0.408 119.843 120.400 -0.247 0.000 2.423 228 D HA 0.170 4.810 4.640 -0.001 0.000 0.212 228 D C 0.464 176.322 176.300 -0.737 0.000 1.060 228 D CA 0.539 54.315 54.000 -0.373 0.000 0.872 228 D CB 0.487 41.108 40.800 -0.297 0.000 1.012 228 D HN 0.686 nan 8.370 nan 0.000 0.503 229 C N -1.723 117.121 119.300 -0.759 0.000 3.285 229 C HA 0.768 5.227 4.460 -0.001 0.000 0.320 229 C C -0.221 174.494 174.990 -0.458 0.000 1.411 229 C CA -0.712 57.787 59.018 -0.864 0.000 1.429 229 C CB 1.427 28.220 27.740 -1.579 0.000 1.812 229 C HN -0.038 nan 8.230 nan 0.000 0.454 230 T N 1.676 116.025 114.554 -0.343 0.000 2.823 230 T HA 0.649 4.998 4.350 -0.001 0.000 0.279 230 T C -0.269 174.304 174.700 -0.213 0.000 0.998 230 T CA 0.073 62.017 62.100 -0.260 0.000 0.994 230 T CB 1.415 70.124 68.868 -0.264 0.000 0.960 230 T HN 0.862 nan 8.240 nan 0.000 0.448 231 T N 3.975 118.392 114.554 -0.228 0.000 2.794 231 T HA 0.570 4.919 4.350 -0.001 0.000 0.280 231 T C 0.010 174.517 174.700 -0.320 0.000 0.987 231 T CA -0.524 61.444 62.100 -0.221 0.000 0.993 231 T CB 0.481 69.231 68.868 -0.196 0.000 0.939 231 T HN 0.394 nan 8.240 nan 0.000 0.449 232 I N 2.687 123.090 120.570 -0.279 0.000 2.460 232 I HA 0.328 4.497 4.170 -0.001 0.000 0.298 232 I C 0.003 175.886 176.117 -0.391 0.000 0.989 232 I CA -0.879 60.169 61.300 -0.420 0.000 1.173 232 I CB 1.457 39.161 38.000 -0.493 0.000 1.338 232 I HN 0.646 nan 8.210 nan 0.000 0.456 233 H N 5.324 124.202 119.070 -0.319 0.000 2.597 233 H HA 0.355 4.910 4.556 -0.001 0.000 0.303 233 H C -1.166 174.024 175.328 -0.229 0.000 1.057 233 H CA -0.550 55.389 56.048 -0.182 0.000 1.261 233 H CB 0.792 30.505 29.762 -0.082 0.000 1.397 233 H HN 0.370 nan 8.280 nan 0.000 0.461 234 Y N 1.678 122.094 120.300 0.194 0.000 2.403 234 Y HA 0.248 4.797 4.550 -0.001 0.000 0.323 234 Y C 0.325 176.271 175.900 0.076 0.000 1.226 234 Y CA -0.683 57.468 58.100 0.084 0.000 1.235 234 Y CB 1.139 39.631 38.460 0.053 0.000 1.248 234 Y HN 0.612 nan 8.280 nan 0.000 0.489 235 N N -0.147 118.647 118.700 0.156 0.000 2.229 235 N HA 0.442 5.181 4.740 -0.001 0.000 0.298 235 N C -2.122 173.366 175.510 -0.037 0.000 1.114 235 N CA -0.843 52.284 53.050 0.129 0.000 0.776 235 N CB 1.780 40.328 38.487 0.102 0.000 1.501 235 N HN 0.369 nan 8.380 nan 0.000 0.474 236 Y N 1.079 121.450 120.300 0.118 0.000 2.341 236 Y HA 0.351 4.900 4.550 -0.001 0.000 0.338 236 Y C 0.398 176.314 175.900 0.026 0.000 0.965 236 Y CA -0.824 57.321 58.100 0.076 0.000 1.108 236 Y CB 1.484 39.983 38.460 0.065 0.000 1.180 236 Y HN 0.426 nan 8.280 nan 0.000 0.458 237 M N 1.747 121.416 119.600 0.115 0.000 2.404 237 M HA 0.243 4.722 4.480 -0.001 0.000 0.271 237 M C -0.697 175.525 176.300 -0.130 0.000 1.128 237 M CA 0.204 55.498 55.300 -0.010 0.000 0.982 237 M CB -0.470 32.124 32.600 -0.011 0.000 1.445 237 M HN 0.514 nan 8.290 nan 0.000 0.495 238 C N 0.278 119.559 119.300 -0.032 0.000 2.898 238 C HA 0.440 4.899 4.460 -0.001 0.000 0.304 238 C C 0.290 175.301 174.990 0.035 0.000 1.237 238 C CA -1.228 57.762 59.018 -0.045 0.000 1.529 238 C CB 1.864 29.660 27.740 0.093 0.000 2.021 238 C HN 0.465 nan 8.230 nan 0.000 0.474 239 N N 0.606 119.346 118.700 0.068 0.000 2.482 239 N HA 0.138 4.877 4.740 -0.001 0.000 0.260 239 N C 0.928 176.483 175.510 0.076 0.000 1.236 239 N CA -0.163 52.933 53.050 0.076 0.000 0.938 239 N CB 0.694 39.239 38.487 0.097 0.000 1.128 239 N HN 0.632 nan 8.380 nan 0.000 0.448 240 S N 0.014 115.742 115.700 0.046 0.000 2.400 240 S HA -0.181 4.288 4.470 -0.001 0.000 0.232 240 S C 1.834 176.470 174.600 0.060 0.000 1.025 240 S CA 1.369 59.596 58.200 0.044 0.000 0.993 240 S CB -0.300 62.907 63.200 0.012 0.000 0.808 240 S HN 0.762 nan 8.310 nan 0.000 0.478 241 S N -0.189 115.547 115.700 0.061 0.000 2.522 241 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 241 S C 0.758 175.396 174.600 0.064 0.000 0.986 241 S CA -0.161 58.072 58.200 0.054 0.000 0.929 241 S CB -0.875 62.356 63.200 0.052 0.000 0.769 241 S HN 0.411 nan 8.310 nan 0.000 0.529 242 C N 4.428 123.786 119.300 0.097 0.000 2.592 242 C HA 0.246 4.705 4.460 -0.001 0.000 0.408 242 C C 0.984 176.020 174.990 0.077 0.000 1.436 242 C CA -0.647 58.442 59.018 0.120 0.000 1.595 242 C CB -1.404 26.456 27.740 0.201 0.000 2.487 242 C HN 0.752 nan 8.230 nan 0.000 0.610 243 M N 4.800 124.429 119.600 0.048 0.000 2.228 243 M HA 0.424 4.903 4.480 -0.001 0.000 0.351 243 M C 1.088 177.407 176.300 0.032 0.000 1.233 243 M CA 1.578 56.892 55.300 0.022 0.000 1.129 243 M CB 0.238 32.840 32.600 0.003 0.000 1.604 243 M HN 0.995 nan 8.290 nan 0.000 0.457 244 G N 2.628 111.439 108.800 0.020 0.000 2.199 244 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.254 244 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.254 244 G C 0.152 175.081 174.900 0.049 0.000 0.982 244 G CA 0.182 45.298 45.100 0.027 0.000 0.632 244 G HN 1.240 nan 8.290 nan 0.000 0.529 245 G N -0.873 107.968 108.800 0.069 0.000 3.387 245 G HA2 0.549 4.508 3.960 -0.001 0.000 0.194 245 G HA3 0.549 4.508 3.960 -0.001 0.000 0.194 245 G C 1.299 176.275 174.900 0.127 0.000 1.417 245 G CA 0.383 45.549 45.100 0.109 0.000 0.777 245 G HN 0.241 nan 8.290 nan 0.000 0.721 246 M N 0.371 120.070 119.600 0.166 0.000 2.279 246 M HA 0.005 4.484 4.480 -0.001 0.000 0.264 246 M C 1.104 177.439 176.300 0.059 0.000 1.062 246 M CA 0.914 56.348 55.300 0.223 0.000 1.099 246 M CB -0.387 32.346 32.600 0.222 0.000 1.394 246 M HN 0.600 nan 8.290 nan 0.000 0.426 247 N N 1.475 120.192 118.700 0.029 0.000 2.714 247 N HA -0.243 4.497 4.740 -0.001 0.000 0.252 247 N C -0.671 174.813 175.510 -0.043 0.000 1.014 247 N CA 0.508 53.543 53.050 -0.024 0.000 0.735 247 N CB -0.293 38.148 38.487 -0.078 0.000 0.924 247 N HN 0.526 nan 8.380 nan 0.000 0.540 248 R N -2.814 117.685 120.500 -0.001 0.000 3.854 248 R HA -0.169 4.170 4.340 -0.001 0.000 0.430 248 R C -0.526 175.771 176.300 -0.005 0.000 1.068 248 R CA 1.253 57.354 56.100 0.002 0.000 1.104 248 R CB -1.306 28.991 30.300 -0.003 0.000 1.729 248 R HN 0.420 nan 8.270 nan 0.000 0.533 249 R N 1.841 122.335 120.500 -0.011 0.000 2.312 249 R HA 0.302 4.641 4.340 -0.001 0.000 0.311 249 R C -2.128 174.244 176.300 0.121 0.000 1.004 249 R CA -1.837 54.264 56.100 0.001 0.000 0.902 249 R CB 0.907 31.083 30.300 -0.206 0.000 1.073 249 R HN -0.094 nan 8.270 nan 0.000 0.457 250 P HA 0.021 nan 4.420 nan 0.000 0.268 250 P C -0.490 176.874 177.300 0.106 0.000 1.205 250 P CA 0.212 63.349 63.100 0.062 0.000 0.771 250 P CB 0.578 32.297 31.700 0.031 0.000 0.858 251 I N -0.049 120.516 120.570 -0.009 0.000 2.910 251 I HA 0.573 4.742 4.170 -0.001 0.000 0.310 251 I C -0.733 175.308 176.117 -0.126 0.000 1.043 251 I CA -1.617 59.631 61.300 -0.087 0.000 1.053 251 I CB 1.744 39.629 38.000 -0.192 0.000 1.242 251 I HN 0.086 nan 8.210 nan 0.000 0.452 252 L N 2.186 123.322 121.223 -0.144 0.000 2.334 252 L HA 0.530 4.869 4.340 -0.001 0.000 0.273 252 L C -0.256 176.447 176.870 -0.279 0.000 1.013 252 L CA -0.644 54.079 54.840 -0.195 0.000 0.816 252 L CB 1.989 43.973 42.059 -0.124 0.000 1.278 252 L HN 0.659 nan 8.230 nan 0.000 0.431 253 T N 3.284 117.533 114.554 -0.509 0.000 2.767 253 T HA 0.543 4.892 4.350 -0.001 0.000 0.288 253 T C -0.046 174.400 174.700 -0.425 0.000 0.963 253 T CA -0.208 61.572 62.100 -0.534 0.000 1.019 253 T CB 0.822 69.196 68.868 -0.822 0.000 0.923 253 T HN 0.261 nan 8.240 nan 0.000 0.468 254 I N 4.585 125.035 120.570 -0.201 0.000 2.339 254 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 254 I C -0.316 175.808 176.117 0.012 0.000 0.994 254 I CA -0.839 60.425 61.300 -0.059 0.000 1.191 254 I CB 1.060 39.049 38.000 -0.018 0.000 1.343 254 I HN 0.340 nan 8.210 nan 0.000 0.458 255 I N 5.827 126.476 120.570 0.132 0.000 2.336 255 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 255 I C 0.369 176.673 176.117 0.312 0.000 0.991 255 I CA -0.249 61.195 61.300 0.239 0.000 1.227 255 I CB 1.395 39.633 38.000 0.397 0.000 1.366 255 I HN 0.549 nan 8.210 nan 0.000 0.466 256 T N 4.061 118.731 114.554 0.193 0.000 2.887 256 T HA 0.657 5.006 4.350 -0.001 0.000 0.288 256 T C -0.573 174.080 174.700 -0.078 0.000 1.021 256 T CA -0.800 61.375 62.100 0.125 0.000 1.000 256 T CB 2.286 71.211 68.868 0.095 0.000 1.034 256 T HN 0.182 nan 8.240 nan 0.000 0.467 257 L N 2.028 123.069 121.223 -0.304 0.000 2.289 257 L HA 0.564 4.904 4.340 -0.001 0.000 0.285 257 L C -0.043 176.717 176.870 -0.183 0.000 1.049 257 L CA 0.111 54.703 54.840 -0.414 0.000 0.804 257 L CB 0.806 42.394 42.059 -0.784 0.000 1.195 257 L HN 0.817 nan 8.230 nan 0.000 0.428 258 E N 1.236 121.354 120.200 -0.136 0.000 2.340 258 E HA 0.323 4.672 4.350 -0.001 0.000 0.273 258 E C -1.273 175.285 176.600 -0.069 0.000 0.891 258 E CA -0.908 55.454 56.400 -0.063 0.000 0.757 258 E CB 1.824 31.506 29.700 -0.030 0.000 1.231 258 E HN 0.646 nan 8.360 nan 0.000 0.439 259 D N 0.067 120.445 120.400 -0.036 0.000 2.393 259 D HA -0.031 4.609 4.640 -0.001 0.000 0.246 259 D C 0.820 177.104 176.300 -0.026 0.000 1.275 259 D CA -0.256 53.724 54.000 -0.033 0.000 0.979 259 D CB 0.529 41.325 40.800 -0.007 0.000 1.101 259 D HN 0.307 nan 8.370 nan 0.000 0.505 260 S N -1.298 114.389 115.700 -0.023 0.000 2.474 260 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 260 S C 1.654 176.246 174.600 -0.013 0.000 0.997 260 S CA 0.742 58.930 58.200 -0.019 0.000 0.949 260 S CB -0.715 62.474 63.200 -0.018 0.000 0.766 260 S HN 0.602 nan 8.310 nan 0.000 0.517 261 S N 0.240 115.935 115.700 -0.008 0.000 2.535 261 S HA 0.491 4.960 4.470 -0.001 0.000 0.214 261 S C 1.433 176.031 174.600 -0.004 0.000 0.980 261 S CA 0.457 58.654 58.200 -0.005 0.000 0.907 261 S CB -0.109 63.090 63.200 -0.001 0.000 0.790 261 S HN 1.286 nan 8.310 nan 0.000 0.510 262 G N 1.381 110.178 108.800 -0.004 0.000 2.163 262 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.213 262 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.213 262 G C -0.346 174.558 174.900 0.007 0.000 0.991 262 G CA -0.282 44.817 45.100 -0.002 0.000 0.653 262 G HN 0.504 nan 8.290 nan 0.000 0.518 263 N N 0.801 119.508 118.700 0.011 0.000 2.513 263 N HA 0.271 5.010 4.740 -0.001 0.000 0.268 263 N C 0.443 175.977 175.510 0.041 0.000 1.180 263 N CA -0.260 52.806 53.050 0.025 0.000 0.948 263 N CB 1.301 39.806 38.487 0.029 0.000 1.083 263 N HN 0.292 nan 8.380 nan 0.000 0.455 264 L N 3.142 124.404 121.223 0.064 0.000 2.410 264 L HA 0.079 4.418 4.340 -0.001 0.000 0.273 264 L C 0.785 177.758 176.870 0.171 0.000 1.152 264 L CA 0.158 55.064 54.840 0.109 0.000 0.855 264 L CB 0.486 42.620 42.059 0.126 0.000 1.129 264 L HN 0.574 nan 8.230 nan 0.000 0.463 265 L N 4.465 125.767 121.223 0.131 0.000 2.609 265 L HA 0.383 4.722 4.340 -0.001 0.000 0.230 265 L C 0.756 177.606 176.870 -0.034 0.000 1.064 265 L CA 0.171 55.074 54.840 0.105 0.000 0.873 265 L CB 0.531 42.626 42.059 0.060 0.000 1.139 265 L HN 0.728 nan 8.230 nan 0.000 0.490 266 G N 0.254 109.056 108.800 0.003 0.000 2.601 266 G HA2 0.604 4.563 3.960 -0.001 0.000 0.291 266 G HA3 0.604 4.563 3.960 -0.001 0.000 0.291 266 G C -1.893 173.213 174.900 0.343 0.000 1.456 266 G CA -0.510 44.605 45.100 0.024 0.000 0.804 266 G HN -0.059 nan 8.290 nan 0.000 0.499 267 R N 0.405 121.212 120.500 0.513 0.000 2.536 267 R HA 0.470 4.810 4.340 -0.001 0.000 0.269 267 R C -1.570 174.919 176.300 0.314 0.000 1.113 267 R CA -0.643 55.725 56.100 0.447 0.000 0.948 267 R CB 1.372 31.879 30.300 0.344 0.000 1.237 267 R HN 0.694 nan 8.270 nan 0.000 0.441 268 N N 0.407 119.259 118.700 0.254 0.000 2.902 268 N HA 0.521 5.260 4.740 -0.001 0.000 0.268 268 N C -1.783 173.831 175.510 0.173 0.000 1.450 268 N CA -0.640 52.481 53.050 0.118 0.000 0.819 268 N CB 2.380 40.821 38.487 -0.077 0.000 1.540 268 N HN 0.667 nan 8.380 nan 0.000 0.545 269 S N -0.258 115.564 115.700 0.204 0.000 2.611 269 S HA 0.773 5.242 4.470 -0.001 0.000 0.268 269 S C -1.705 173.102 174.600 0.345 0.000 1.156 269 S CA -0.870 57.431 58.200 0.169 0.000 0.817 269 S CB 1.493 64.724 63.200 0.053 0.000 1.122 269 S HN 0.549 nan 8.310 nan 0.000 0.466 270 F N -1.390 118.633 119.950 0.122 0.000 2.688 270 F HA 0.743 5.269 4.527 -0.002 0.000 0.308 270 F C -0.786 175.024 175.800 0.017 0.000 1.117 270 F CA -0.961 57.101 58.000 0.104 0.000 0.976 270 F CB 0.999 40.105 39.000 0.176 0.000 1.291 270 F HN 0.846 nan 8.300 nan 0.000 0.439 271 E N 1.482 121.755 120.200 0.120 0.000 2.373 271 E HA 0.618 4.967 4.350 -0.001 0.000 0.263 271 E C -1.497 175.061 176.600 -0.070 0.000 1.073 271 E CA -0.642 55.727 56.400 -0.051 0.000 0.894 271 E CB 1.526 31.179 29.700 -0.079 0.000 1.008 271 E HN 0.610 nan 8.360 nan 0.000 0.420 272 V N 4.130 123.921 119.914 -0.205 0.000 2.709 272 V HA 0.403 4.522 4.120 -0.001 0.000 0.308 272 V C -0.413 175.472 176.094 -0.348 0.000 1.062 272 V CA -0.799 61.321 62.300 -0.301 0.000 0.901 272 V CB 1.768 33.328 31.823 -0.438 0.000 1.003 272 V HN 0.662 nan 8.190 nan 0.000 0.425 273 R N 3.153 123.379 120.500 -0.456 0.000 2.360 273 R HA 0.714 5.053 4.340 -0.001 0.000 0.318 273 R C -1.612 174.569 176.300 -0.199 0.000 0.950 273 R CA -0.386 55.526 56.100 -0.313 0.000 0.837 273 R CB 1.766 31.856 30.300 -0.350 0.000 1.165 273 R HN 0.568 nan 8.270 nan 0.000 0.458 274 V N 5.354 125.194 119.914 -0.123 0.000 2.383 274 V HA 0.421 4.540 4.120 -0.001 0.000 0.275 274 V C 0.194 176.299 176.094 0.020 0.000 1.036 274 V CA -0.463 61.807 62.300 -0.051 0.000 0.889 274 V CB 0.542 32.348 31.823 -0.028 0.000 0.985 274 V HN 1.021 nan 8.190 nan 0.000 0.459 275 C N 2.467 121.798 119.300 0.053 0.000 3.306 275 C HA 0.843 5.302 4.460 -0.001 0.000 0.335 275 C C 1.262 176.295 174.990 0.072 0.000 1.382 275 C CA -0.192 58.869 59.018 0.071 0.000 1.254 275 C CB 1.261 29.060 27.740 0.098 0.000 1.555 275 C HN 0.906 nan 8.230 nan 0.000 0.463 276 A N -0.676 122.182 122.820 0.064 0.000 1.929 276 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 276 A C 0.970 178.583 177.584 0.049 0.000 1.176 276 A CA 1.675 53.745 52.037 0.055 0.000 0.628 276 A CB -0.587 18.442 19.000 0.049 0.000 0.816 276 A HN 1.163 nan 8.150 nan 0.000 0.444 277 C N -0.406 118.923 119.300 0.048 0.000 3.003 277 C HA 0.408 4.868 4.460 -0.001 0.000 0.241 277 C C -1.770 173.237 174.990 0.029 0.000 1.224 277 C CA -0.840 58.196 59.018 0.030 0.000 1.560 277 C CB 0.384 28.133 27.740 0.014 0.000 1.768 277 C HN 0.360 nan 8.230 nan 0.000 0.440 278 P HA -0.105 nan 4.420 nan 0.000 0.218 278 P C 1.714 178.965 177.300 -0.081 0.000 1.148 278 P CA 1.717 64.865 63.100 0.080 0.000 0.822 278 P CB 0.246 32.020 31.700 0.123 0.000 0.784 279 G N 0.083 108.836 108.800 -0.078 0.000 2.414 279 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.215 279 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.215 279 G C 1.694 176.498 174.900 -0.160 0.000 1.188 279 G CA 0.789 45.811 45.100 -0.130 0.000 0.783 279 G HN 0.209 nan 8.290 nan 0.000 0.537 280 R N 0.460 120.899 120.500 -0.102 0.000 2.096 280 R HA -0.141 4.198 4.340 -0.001 0.000 0.240 280 R C 1.916 178.133 176.300 -0.138 0.000 1.139 280 R CA 2.187 58.230 56.100 -0.094 0.000 0.952 280 R CB -0.387 29.885 30.300 -0.047 0.000 0.854 280 R HN 0.223 nan 8.270 nan 0.000 0.436 281 D N -0.394 119.916 120.400 -0.149 0.000 2.194 281 D HA -0.111 4.529 4.640 -0.001 0.000 0.204 281 D C 1.917 177.940 176.300 -0.463 0.000 0.964 281 D CA 0.808 54.726 54.000 -0.137 0.000 0.846 281 D CB -0.268 40.574 40.800 0.071 0.000 0.962 281 D HN 0.290 nan 8.370 nan 0.000 0.490 282 R N 0.830 120.738 120.500 -0.988 0.000 2.083 282 R HA -0.083 4.257 4.340 -0.001 0.000 0.237 282 R C 2.204 178.162 176.300 -0.569 0.000 1.137 282 R CA 1.024 56.271 56.100 -1.423 0.000 0.951 282 R CB 0.117 29.722 30.300 -1.160 0.000 0.851 282 R HN 0.035 nan 8.270 nan 0.000 0.434 283 R N -0.406 119.881 120.500 -0.356 0.000 2.094 283 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 283 R C 2.261 178.477 176.300 -0.141 0.000 1.137 283 R CA 2.303 58.287 56.100 -0.195 0.000 0.943 283 R CB -0.745 29.472 30.300 -0.138 0.000 0.850 283 R HN 0.345 nan 8.270 nan 0.000 0.433 284 T N 1.096 115.576 114.554 -0.124 0.000 2.635 284 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 284 T C 1.652 176.325 174.700 -0.045 0.000 1.040 284 T CA 1.646 63.706 62.100 -0.066 0.000 1.156 284 T CB -0.203 68.641 68.868 -0.040 0.000 0.863 284 T HN 0.428 nan 8.240 nan 0.000 0.430 285 E N 0.728 120.901 120.200 -0.045 0.000 2.150 285 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 285 E C 2.340 178.939 176.600 -0.001 0.000 0.985 285 E CA 0.837 57.255 56.400 0.030 0.000 0.814 285 E CB -0.115 29.695 29.700 0.183 0.000 0.752 285 E HN 0.610 nan 8.360 nan 0.000 0.466 286 E N 0.813 120.979 120.200 -0.058 0.000 2.150 286 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 286 E C 1.850 178.427 176.600 -0.038 0.000 0.985 286 E CA 0.800 57.169 56.400 -0.052 0.000 0.814 286 E CB 0.074 29.721 29.700 -0.088 0.000 0.752 286 E HN 0.280 nan 8.360 nan 0.000 0.466 287 E N 0.592 120.767 120.200 -0.041 0.000 2.072 287 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 287 E C 1.722 178.312 176.600 -0.016 0.000 0.982 287 E CA 0.824 57.207 56.400 -0.029 0.000 0.803 287 E CB -0.057 29.625 29.700 -0.031 0.000 0.755 287 E HN 0.270 nan 8.360 nan 0.000 0.453 288 N N 0.655 119.349 118.700 -0.010 0.000 2.104 288 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 288 N C 1.909 177.419 175.510 0.000 0.000 1.024 288 N CA 0.558 53.608 53.050 -0.001 0.000 0.853 288 N CB -0.098 38.394 38.487 0.010 0.000 1.008 288 N HN 0.026 nan 8.380 nan 0.000 0.424 289 L N 1.981 123.204 121.223 -0.000 0.000 1.956 289 L HA -0.197 4.142 4.340 -0.001 0.000 0.216 289 L C 2.030 178.898 176.870 -0.004 0.000 1.073 289 L CA 1.749 56.588 54.840 -0.001 0.000 0.762 289 L CB -0.457 41.599 42.059 -0.004 0.000 0.889 289 L HN 0.063 nan 8.230 nan 0.000 0.433 290 R N 0.010 120.505 120.500 -0.009 0.000 2.371 290 R HA -0.143 4.196 4.340 -0.001 0.000 0.226 290 R C 0.554 176.850 176.300 -0.006 0.000 1.132 290 R CA 1.042 57.137 56.100 -0.009 0.000 1.027 290 R CB -0.299 29.993 30.300 -0.012 0.000 0.848 290 R HN 0.487 nan 8.270 nan 0.000 0.479 291 K N 0.419 120.816 120.400 -0.005 0.000 3.095 291 K HA 0.145 4.464 4.320 -0.001 0.000 0.220 291 K C -0.274 176.326 176.600 -0.001 0.000 1.216 291 K CA 0.070 56.355 56.287 -0.003 0.000 1.167 291 K CB 0.685 33.183 32.500 -0.003 0.000 1.199 291 K HN -0.138 nan 8.250 nan 0.000 0.458 292 K N 1.039 121.438 120.400 -0.001 0.000 3.084 292 K HA 0.289 4.608 4.320 -0.001 0.000 0.172 292 K C -0.481 176.119 176.600 -0.000 0.000 1.078 292 K CA -0.566 55.721 56.287 0.000 0.000 0.875 292 K CB 1.610 34.111 32.500 0.001 0.000 1.064 292 K HN 0.368 nan 8.250 nan 0.000 0.597 293 G N 0.000 108.800 108.800 -0.001 0.000 5.446 293 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 293 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 293 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925