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 2c6u_1_A DATA FIRST_RESID 100 DATA SEQUENCE SPcDTNWRYY GDScYGFFRH NLTWEESKQY cTDMNATLLK IDNRNIVEYI DATA SEQUENCE KARTHLIRWV GLSRQKSNEV WKWEDGSVIS ENMFEFLEDG KGNMNcAYFH DATA SEQUENCE NGKMHPTFcE NKHYLMcERK AG 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.528 174.600 -0.120 0.000 1.055 100 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 100 S CB 0.000 nan 63.200 nan 0.000 0.593 101 P HA 0.254 nan 4.420 nan 0.000 0.241 101 P C -0.166 177.016 177.300 -0.197 0.000 1.191 101 P CA 0.362 63.283 63.100 -0.298 0.000 0.771 101 P CB -0.493 30.898 31.700 -0.516 0.000 0.929 102 c N 1.155 119.694 118.600 -0.102 0.000 2.370 102 c HA 0.371 4.906 4.570 -0.059 0.000 0.354 102 c C 0.594 174.703 174.090 0.031 0.000 1.218 102 c CA -0.776 55.545 56.329 -0.013 0.000 2.154 102 c CB 0.752 43.358 42.510 0.161 0.000 2.391 102 c HN 0.223 nan 8.230 nan 0.000 0.540 103 D N 1.295 121.683 120.400 -0.019 0.000 2.361 103 D HA 0.132 4.737 4.640 -0.059 0.000 0.239 103 D C 0.380 176.820 176.300 0.233 0.000 1.200 103 D CA 0.490 54.519 54.000 0.048 0.000 0.915 103 D CB 0.406 41.178 40.800 -0.046 0.000 1.170 103 D HN 0.504 nan 8.370 nan 0.000 0.444 104 T N 1.260 115.936 114.554 0.203 0.000 2.933 104 T HA 0.012 4.327 4.350 -0.059 0.000 0.306 104 T C 0.867 175.778 174.700 0.351 0.000 1.045 104 T CA 0.575 62.810 62.100 0.225 0.000 1.143 104 T CB -0.072 68.887 68.868 0.152 0.000 1.003 104 T HN 0.493 nan 8.240 nan 0.000 0.540 105 N N -0.765 118.082 118.700 0.244 0.000 2.980 105 N HA -0.139 4.566 4.740 -0.059 0.000 0.213 105 N C -0.953 174.532 175.510 -0.042 0.000 0.892 105 N CA 0.818 53.933 53.050 0.108 0.000 1.025 105 N CB -0.733 37.847 38.487 0.155 0.000 1.030 105 N HN 0.552 nan 8.380 nan 0.000 0.585 106 W N 0.972 122.339 121.300 0.113 0.000 2.781 106 W HA 0.667 5.294 4.660 -0.055 0.000 0.345 106 W C 0.050 176.686 176.519 0.195 0.000 1.085 106 W CA -0.460 56.969 57.345 0.141 0.000 1.198 106 W CB 0.786 30.317 29.460 0.118 0.000 1.423 106 W HN -0.234 nan 8.180 nan 0.000 0.532 107 R N 1.567 122.367 120.500 0.501 0.000 2.621 107 R HA 0.279 4.584 4.340 -0.059 0.000 0.292 107 R C -1.658 174.975 176.300 0.554 0.000 0.969 107 R CA -1.306 55.093 56.100 0.498 0.000 0.887 107 R CB 1.814 32.447 30.300 0.555 0.000 1.180 107 R HN 0.538 nan 8.270 nan 0.000 0.450 108 Y N 2.821 123.307 120.300 0.310 0.000 2.326 108 Y HA 0.396 4.911 4.550 -0.059 0.000 0.337 108 Y C -1.386 174.648 175.900 0.223 0.000 1.023 108 Y CA -1.005 57.215 58.100 0.200 0.000 1.143 108 Y CB 0.591 39.116 38.460 0.108 0.000 1.183 108 Y HN 0.547 nan 8.280 nan 0.000 0.485 109 Y N 5.271 125.342 120.300 -0.382 0.000 2.442 109 Y HA 0.510 5.025 4.550 -0.058 0.000 0.330 109 Y C 0.517 176.116 175.900 -0.501 0.000 1.100 109 Y CA -0.169 57.555 58.100 -0.626 0.000 1.034 109 Y CB 1.607 39.488 38.460 -0.965 0.000 1.285 109 Y HN 0.909 nan 8.280 nan 0.000 0.440 110 G N 4.200 112.431 108.800 -0.949 0.000 2.620 110 G HA2 -0.360 3.565 3.960 -0.059 0.000 0.315 110 G HA3 -0.360 3.565 3.960 -0.059 0.000 0.315 110 G C 0.380 175.062 174.900 -0.364 0.000 1.179 110 G CA 0.888 45.648 45.100 -0.567 0.000 0.971 110 G HN 1.085 nan 8.290 nan 0.000 0.544 111 D N 0.538 120.843 120.400 -0.158 0.000 2.538 111 D HA 0.441 5.046 4.640 -0.059 0.000 0.231 111 D C 0.425 176.729 176.300 0.006 0.000 1.229 111 D CA 0.746 54.742 54.000 -0.006 0.000 0.828 111 D CB 0.358 41.142 40.800 -0.028 0.000 1.035 111 D HN 0.410 nan 8.370 nan 0.000 0.495 112 S N -0.427 115.231 115.700 -0.070 0.000 2.599 112 S HA 0.566 5.001 4.470 -0.059 0.000 0.294 112 S C -0.744 173.733 174.600 -0.205 0.000 1.094 112 S CA -0.610 57.438 58.200 -0.253 0.000 0.931 112 S CB 1.976 64.811 63.200 -0.610 0.000 1.093 112 S HN 0.292 nan 8.310 nan 0.000 0.488 113 c N 2.633 121.097 118.600 -0.226 0.000 2.351 113 c HA 0.649 5.184 4.570 -0.059 0.000 0.326 113 c C -1.052 173.043 174.090 0.009 0.000 1.272 113 c CA -0.732 55.604 56.329 0.011 0.000 1.650 113 c CB -0.868 41.686 42.510 0.073 0.000 2.257 113 c HN 0.800 nan 8.230 nan 0.000 0.505 114 Y N 1.110 121.649 120.300 0.398 0.000 2.364 114 Y HA 0.620 5.135 4.550 -0.059 0.000 0.340 114 Y C 0.676 176.435 175.900 -0.234 0.000 0.975 114 Y CA -0.189 57.969 58.100 0.097 0.000 1.089 114 Y CB 1.662 40.109 38.460 -0.022 0.000 1.192 114 Y HN 0.824 nan 8.280 nan 0.000 0.454 115 G N 2.541 110.938 108.800 -0.671 0.000 2.513 115 G HA2 0.641 4.565 3.960 -0.059 0.000 0.317 115 G HA3 0.641 4.565 3.960 -0.059 0.000 0.317 115 G C -1.782 172.327 174.900 -1.318 0.000 1.277 115 G CA -0.588 43.683 45.100 -1.382 0.000 0.955 115 G HN 0.389 nan 8.290 nan 0.000 0.484 116 F N 1.116 120.413 119.950 -1.089 0.000 2.449 116 F HA 0.572 5.062 4.527 -0.062 0.000 0.342 116 F C -0.713 174.528 175.800 -0.932 0.000 1.127 116 F CA -0.740 56.847 58.000 -0.688 0.000 0.975 116 F CB 2.049 40.799 39.000 -0.417 0.000 1.146 116 F HN 0.222 nan 8.300 nan 0.000 0.444 117 F N 1.953 121.894 119.950 -0.015 0.000 2.507 117 F HA 0.460 4.949 4.527 -0.063 0.000 0.328 117 F C 0.496 176.289 175.800 -0.012 0.000 1.136 117 F CA -0.984 57.000 58.000 -0.027 0.000 0.930 117 F CB 1.744 40.656 39.000 -0.147 0.000 1.166 117 F HN 0.302 nan 8.300 nan 0.000 0.436 118 R N 3.130 123.646 120.500 0.028 0.000 4.138 118 R HA 0.160 4.464 4.340 -0.059 0.000 0.206 118 R C -0.759 175.468 176.300 -0.122 0.000 1.667 118 R CA -0.059 55.816 56.100 -0.375 0.000 1.481 118 R CB -0.484 29.386 30.300 -0.716 0.000 1.388 118 R HN 0.661 nan 8.270 nan 0.000 0.776 119 H N 0.633 119.723 119.070 0.033 0.000 2.511 119 H HA 0.087 4.607 4.556 -0.061 0.000 0.328 119 H C -0.541 174.933 175.328 0.244 0.000 1.044 119 H CA -0.846 55.228 56.048 0.045 0.000 1.212 119 H CB 1.754 31.345 29.762 -0.285 0.000 1.428 119 H HN 0.130 nan 8.280 nan 0.000 0.483 120 N N 4.842 123.728 118.700 0.311 0.000 2.482 120 N HA 0.203 4.908 4.740 -0.059 0.000 0.242 120 N C -1.184 174.409 175.510 0.139 0.000 1.100 120 N CA -0.044 53.096 53.050 0.150 0.000 0.946 120 N CB 0.057 38.552 38.487 0.012 0.000 1.227 120 N HN 0.461 nan 8.380 nan 0.000 0.508 121 L N 0.579 121.932 121.223 0.218 0.000 2.359 121 L HA 0.540 4.845 4.340 -0.059 0.000 0.256 121 L C 0.731 177.832 176.870 0.384 0.000 1.026 121 L CA -1.176 53.807 54.840 0.238 0.000 0.828 121 L CB 1.925 44.102 42.059 0.198 0.000 1.406 121 L HN 0.375 nan 8.230 nan 0.000 0.413 122 T N -3.639 111.076 114.554 0.267 0.000 2.701 122 T HA -0.030 4.285 4.350 -0.059 0.000 0.303 122 T C 0.637 175.347 174.700 0.016 0.000 1.030 122 T CA 0.027 62.294 62.100 0.278 0.000 1.010 122 T CB 0.728 69.696 68.868 0.166 0.000 1.007 122 T HN 0.710 nan 8.240 nan 0.000 0.532 123 W N 0.700 121.641 121.300 -0.599 0.000 2.355 123 W HA -0.074 4.543 4.660 -0.071 0.000 0.309 123 W C 2.534 178.805 176.519 -0.413 0.000 1.206 123 W CA 1.616 58.309 57.345 -1.087 0.000 1.284 123 W CB -0.122 28.590 29.460 -1.245 0.000 1.145 123 W HN 1.000 nan 8.180 nan 0.000 0.502 124 E N 0.126 120.359 120.200 0.054 0.000 2.077 124 E HA -0.264 4.050 4.350 -0.059 0.000 0.193 124 E C 1.868 178.410 176.600 -0.096 0.000 0.989 124 E CA 1.721 58.131 56.400 0.018 0.000 0.800 124 E CB -0.258 29.521 29.700 0.130 0.000 0.746 124 E HN 0.414 nan 8.360 nan 0.000 0.452 125 E N -0.078 120.100 120.200 -0.037 0.000 2.110 125 E HA -0.127 4.187 4.350 -0.059 0.000 0.193 125 E C 2.182 178.772 176.600 -0.017 0.000 0.988 125 E CA 1.165 57.568 56.400 0.005 0.000 0.804 125 E CB 0.078 29.819 29.700 0.068 0.000 0.745 125 E HN 0.122 nan 8.360 nan 0.000 0.458 126 S N 0.740 116.376 115.700 -0.107 0.000 2.368 126 S HA -0.164 4.271 4.470 -0.059 0.000 0.224 126 S C 1.844 176.329 174.600 -0.192 0.000 1.029 126 S CA 1.056 59.195 58.200 -0.102 0.000 0.988 126 S CB -0.102 63.032 63.200 -0.111 0.000 0.838 126 S HN 0.193 nan 8.310 nan 0.000 0.462 127 K N 1.149 121.286 120.400 -0.438 0.000 2.032 127 K HA -0.230 4.054 4.320 -0.059 0.000 0.209 127 K C 2.309 178.806 176.600 -0.172 0.000 1.048 127 K CA 1.627 57.672 56.287 -0.404 0.000 0.927 127 K CB -0.191 31.955 32.500 -0.590 0.000 0.712 127 K HN 0.124 nan 8.250 nan 0.000 0.441 128 Q N -0.240 119.490 119.800 -0.116 0.000 2.084 128 Q HA -0.199 4.106 4.340 -0.059 0.000 0.202 128 Q C 1.807 177.774 176.000 -0.054 0.000 0.978 128 Q CA 1.757 57.524 55.803 -0.061 0.000 0.844 128 Q CB -0.511 28.210 28.738 -0.028 0.000 0.898 128 Q HN 0.519 nan 8.270 nan 0.000 0.426 129 Y N -0.613 119.602 120.300 -0.140 0.000 2.128 129 Y HA -0.296 4.223 4.550 -0.052 0.000 0.284 129 Y C 2.279 178.061 175.900 -0.196 0.000 1.154 129 Y CA 1.839 59.829 58.100 -0.184 0.000 1.149 129 Y CB -0.409 37.920 38.460 -0.218 0.000 0.976 129 Y HN 0.257 nan 8.280 nan 0.000 0.505 130 c N -0.776 117.826 118.600 0.003 0.000 2.429 130 c HA -0.178 4.356 4.570 -0.059 0.000 0.277 130 c C 2.655 176.708 174.090 -0.062 0.000 1.262 130 c CA 1.737 58.060 56.329 -0.010 0.000 1.733 130 c CB -1.373 41.160 42.510 0.038 0.000 2.010 130 c HN 0.601 nan 8.230 nan 0.000 0.483 131 T N 0.886 115.393 114.554 -0.079 0.000 2.720 131 T HA -0.175 4.139 4.350 -0.059 0.000 0.268 131 T C 1.187 175.817 174.700 -0.115 0.000 1.037 131 T CA 1.811 63.864 62.100 -0.079 0.000 1.144 131 T CB -0.439 68.388 68.868 -0.069 0.000 0.864 131 T HN 0.523 nan 8.240 nan 0.000 0.444 132 D N 0.685 120.975 120.400 -0.183 0.000 2.310 132 D HA 0.029 4.634 4.640 -0.059 0.000 0.212 132 D C 1.340 177.505 176.300 -0.226 0.000 0.965 132 D CA 0.814 54.679 54.000 -0.225 0.000 0.879 132 D CB -0.134 40.468 40.800 -0.330 0.000 0.921 132 D HN 0.422 nan 8.370 nan 0.000 0.510 133 M N -0.030 119.444 119.600 -0.210 0.000 2.475 133 M HA 0.097 4.542 4.480 -0.059 0.000 0.283 133 M C -0.376 175.876 176.300 -0.080 0.000 1.165 133 M CA -0.190 55.037 55.300 -0.122 0.000 0.976 133 M CB 0.344 32.916 32.600 -0.048 0.000 1.428 133 M HN -0.230 nan 8.290 nan 0.000 0.495 134 N N 0.681 119.328 118.700 -0.087 0.000 2.735 134 N HA -0.151 4.554 4.740 -0.059 0.000 0.248 134 N C -0.634 174.836 175.510 -0.065 0.000 1.083 134 N CA 0.973 53.974 53.050 -0.082 0.000 0.703 134 N CB -1.121 37.303 38.487 -0.106 0.000 1.005 134 N HN 0.602 nan 8.380 nan 0.000 0.550 135 A N -1.538 121.276 122.820 -0.010 0.000 2.486 135 A HA 0.911 5.195 4.320 -0.059 0.000 0.277 135 A C -0.067 177.550 177.584 0.055 0.000 1.282 135 A CA -0.170 51.901 52.037 0.057 0.000 0.784 135 A CB 1.448 20.600 19.000 0.254 0.000 1.350 135 A HN 0.057 nan 8.150 nan 0.000 0.454 136 T N 0.351 114.959 114.554 0.090 0.000 2.903 136 T HA 0.516 4.831 4.350 -0.059 0.000 0.299 136 T C -0.422 174.336 174.700 0.098 0.000 1.093 136 T CA -0.479 61.662 62.100 0.069 0.000 1.002 136 T CB 1.061 69.968 68.868 0.065 0.000 1.127 136 T HN 0.538 nan 8.240 nan 0.000 0.488 137 L N 1.959 123.224 121.223 0.070 0.000 2.506 137 L HA 0.186 4.491 4.340 -0.059 0.000 0.281 137 L C 0.430 177.407 176.870 0.178 0.000 1.228 137 L CA -0.642 54.265 54.840 0.113 0.000 0.850 137 L CB 0.120 42.216 42.059 0.063 0.000 1.110 137 L HN 0.490 nan 8.230 nan 0.000 0.496 138 L N 3.570 124.904 121.223 0.185 0.000 2.514 138 L HA 0.048 4.352 4.340 -0.059 0.000 0.280 138 L C 0.118 177.015 176.870 0.046 0.000 1.223 138 L CA 0.631 55.548 54.840 0.129 0.000 0.864 138 L CB 0.164 42.272 42.059 0.081 0.000 1.118 138 L HN 0.498 nan 8.230 nan 0.000 0.494 139 K N 5.562 125.833 120.400 -0.214 0.000 2.206 139 K HA 0.544 4.828 4.320 -0.059 0.000 0.264 139 K C -1.282 174.845 176.600 -0.789 0.000 0.967 139 K CA -0.525 55.224 56.287 -0.896 0.000 0.844 139 K CB 0.762 32.814 32.500 -0.746 0.000 1.099 139 K HN 0.700 nan 8.250 nan 0.000 0.441 140 I N 4.820 124.721 120.570 -1.115 0.000 2.390 140 I HA 0.150 4.285 4.170 -0.059 0.000 0.283 140 I C -0.302 175.617 176.117 -0.331 0.000 1.016 140 I CA -0.559 60.462 61.300 -0.465 0.000 1.151 140 I CB 1.433 39.316 38.000 -0.194 0.000 1.293 140 I HN 0.733 nan 8.210 nan 0.000 0.458 141 D N 3.190 123.441 120.400 -0.247 0.000 2.469 141 D HA 0.083 4.688 4.640 -0.059 0.000 0.213 141 D C -0.081 176.202 176.300 -0.029 0.000 1.135 141 D CA -0.033 53.899 54.000 -0.113 0.000 0.834 141 D CB 0.197 40.909 40.800 -0.148 0.000 1.009 141 D HN 0.551 nan 8.370 nan 0.000 0.507 142 N N -1.175 117.492 118.700 -0.056 0.000 2.934 142 N HA 0.157 4.862 4.740 -0.059 0.000 0.253 142 N C 0.359 175.809 175.510 -0.100 0.000 1.466 142 N CA -0.961 52.080 53.050 -0.014 0.000 0.858 142 N CB 1.359 39.855 38.487 0.015 0.000 1.459 142 N HN -0.161 nan 8.380 nan 0.000 0.532 143 R N -0.001 120.486 120.500 -0.021 0.000 2.096 143 R HA -0.082 4.223 4.340 -0.059 0.000 0.235 143 R C 1.114 177.378 176.300 -0.059 0.000 1.127 143 R CA 1.477 57.530 56.100 -0.078 0.000 0.968 143 R CB -0.414 30.006 30.300 0.200 0.000 0.861 143 R HN 0.734 nan 8.270 nan 0.000 0.440 144 N N 0.464 119.171 118.700 0.013 0.000 2.166 144 N HA -0.150 4.554 4.740 -0.059 0.000 0.186 144 N C 1.642 177.180 175.510 0.045 0.000 1.019 144 N CA 1.339 54.426 53.050 0.062 0.000 0.856 144 N CB 0.063 38.616 38.487 0.110 0.000 0.993 144 N HN 0.202 nan 8.380 nan 0.000 0.426 145 I N 1.111 121.676 120.570 -0.008 0.000 2.315 145 I HA -0.154 3.981 4.170 -0.059 0.000 0.248 145 I C 2.456 178.463 176.117 -0.184 0.000 1.117 145 I CA 0.577 61.833 61.300 -0.073 0.000 1.404 145 I CB -1.368 36.577 38.000 -0.093 0.000 1.071 145 I HN -0.060 nan 8.210 nan 0.000 0.419 146 V N 1.297 121.072 119.914 -0.232 0.000 2.278 146 V HA -0.309 3.776 4.120 -0.059 0.000 0.251 146 V C 2.502 178.574 176.094 -0.036 0.000 1.062 146 V CA 2.028 64.208 62.300 -0.199 0.000 1.038 146 V CB -0.760 30.796 31.823 -0.445 0.000 0.646 146 V HN 0.440 nan 8.190 nan 0.000 0.447 147 E N -1.324 118.848 120.200 -0.046 0.000 2.106 147 E HA -0.234 4.080 4.350 -0.059 0.000 0.192 147 E C 2.102 178.660 176.600 -0.070 0.000 0.984 147 E CA 1.532 57.926 56.400 -0.010 0.000 0.806 147 E CB -0.258 29.451 29.700 0.015 0.000 0.750 147 E HN 0.756 nan 8.360 nan 0.000 0.458 148 Y N 1.498 121.632 120.300 -0.277 0.000 2.145 148 Y HA -0.235 4.280 4.550 -0.058 0.000 0.286 148 Y C 1.992 177.688 175.900 -0.340 0.000 1.145 148 Y CA 1.327 59.148 58.100 -0.464 0.000 1.148 148 Y CB -0.064 37.844 38.460 -0.920 0.000 0.981 148 Y HN -0.037 nan 8.280 nan 0.000 0.507 149 I N 1.529 121.894 120.570 -0.343 0.000 2.226 149 I HA -0.293 3.842 4.170 -0.059 0.000 0.245 149 I C 2.287 178.313 176.117 -0.153 0.000 1.100 149 I CA 2.103 63.196 61.300 -0.346 0.000 1.374 149 I CB -1.382 36.292 38.000 -0.542 0.000 1.057 149 I HN 0.407 nan 8.210 nan 0.000 0.413 150 K N 1.662 122.092 120.400 0.051 0.000 2.362 150 K HA 0.010 4.295 4.320 -0.059 0.000 0.200 150 K C 1.814 178.384 176.600 -0.051 0.000 1.046 150 K CA 1.278 57.651 56.287 0.143 0.000 0.952 150 K CB -0.210 32.404 32.500 0.189 0.000 0.753 150 K HN 0.169 nan 8.250 nan 0.000 0.466 151 A N 1.170 123.879 122.820 -0.185 0.000 2.208 151 A HA 0.122 4.407 4.320 -0.059 0.000 0.209 151 A C 1.567 178.945 177.584 -0.344 0.000 1.161 151 A CA 0.026 51.928 52.037 -0.226 0.000 0.782 151 A CB 0.038 18.902 19.000 -0.227 0.000 0.816 151 A HN 0.160 nan 8.150 nan 0.000 0.477 152 R N -1.146 119.062 120.500 -0.487 0.000 2.446 152 R HA 0.162 4.467 4.340 -0.059 0.000 0.254 152 R C -0.299 175.539 176.300 -0.771 0.000 0.918 152 R CA 0.661 56.353 56.100 -0.679 0.000 1.069 152 R CB 0.306 30.054 30.300 -0.921 0.000 1.194 152 R HN 0.349 nan 8.270 nan 0.000 0.534 153 T N -0.125 114.152 114.554 -0.461 0.000 3.047 153 T HA 0.255 4.570 4.350 -0.059 0.000 0.340 153 T C -1.293 173.344 174.700 -0.105 0.000 1.421 153 T CA -0.611 61.263 62.100 -0.377 0.000 1.090 153 T CB 0.904 69.598 68.868 -0.289 0.000 1.292 153 T HN 0.464 nan 8.240 nan 0.000 0.480 154 H N 3.184 122.244 119.070 -0.017 0.000 2.575 154 H HA 0.637 5.157 4.556 -0.060 0.000 0.256 154 H C -0.358 175.101 175.328 0.219 0.000 1.162 154 H CA -0.599 55.493 56.048 0.072 0.000 0.969 154 H CB -0.331 29.425 29.762 -0.011 0.000 1.796 154 H HN 0.277 nan 8.280 nan 0.000 0.607 155 L N 1.015 122.319 121.223 0.134 0.000 2.334 155 L HA 0.443 4.747 4.340 -0.059 0.000 0.272 155 L C 0.171 177.010 176.870 -0.052 0.000 1.020 155 L CA -1.386 53.497 54.840 0.071 0.000 0.812 155 L CB 2.116 44.234 42.059 0.098 0.000 1.264 155 L HN 0.194 nan 8.230 nan 0.000 0.439 156 I N 2.455 122.713 120.570 -0.519 0.000 2.741 156 I HA 0.014 4.148 4.170 -0.059 0.000 0.288 156 I C 0.133 176.081 176.117 -0.281 0.000 1.192 156 I CA 0.719 61.639 61.300 -0.634 0.000 1.426 156 I CB -0.023 37.292 38.000 -1.141 0.000 1.367 156 I HN 0.522 nan 8.210 nan 0.000 0.563 157 R N 4.798 125.256 120.500 -0.070 0.000 2.604 157 R HA 0.285 4.590 4.340 -0.059 0.000 0.281 157 R C -1.533 174.904 176.300 0.228 0.000 1.020 157 R CA -0.888 55.271 56.100 0.099 0.000 0.899 157 R CB 1.458 31.914 30.300 0.259 0.000 1.205 157 R HN 0.461 nan 8.270 nan 0.000 0.450 158 W N 2.835 124.311 121.300 0.294 0.000 2.231 158 W HA 0.129 4.743 4.660 -0.076 0.000 0.341 158 W C 0.892 177.622 176.519 0.351 0.000 1.298 158 W CA -0.300 57.274 57.345 0.382 0.000 1.266 158 W CB 0.431 30.093 29.460 0.338 0.000 1.172 158 W HN 0.288 nan 8.180 nan 0.000 0.568 159 V N 0.346 120.709 119.914 0.748 0.000 3.204 159 V HA 0.800 4.885 4.120 -0.059 0.000 0.316 159 V C 0.642 177.170 176.094 0.723 0.000 1.160 159 V CA -0.678 61.984 62.300 0.603 0.000 1.044 159 V CB 1.204 33.367 31.823 0.568 0.000 1.136 159 V HN 0.705 nan 8.190 nan 0.000 0.455 160 G N 0.093 109.314 108.800 0.702 0.000 3.379 160 G HA2 0.339 4.264 3.960 -0.059 0.000 0.253 160 G HA3 0.339 4.264 3.960 -0.059 0.000 0.253 160 G C -0.221 175.135 174.900 0.760 0.000 1.262 160 G CA 0.105 45.649 45.100 0.739 0.000 0.959 160 G HN 0.576 nan 8.290 nan 0.000 0.524 161 L N 2.194 123.713 121.223 0.494 0.000 2.282 161 L HA 0.690 4.994 4.340 -0.059 0.000 0.288 161 L C 0.060 177.010 176.870 0.134 0.000 1.033 161 L CA -0.221 54.597 54.840 -0.036 0.000 0.807 161 L CB 1.637 43.382 42.059 -0.524 0.000 1.209 161 L HN 0.136 nan 8.230 nan 0.000 0.423 162 S N 4.198 119.939 115.700 0.067 0.000 2.615 162 S HA 0.828 5.263 4.470 -0.059 0.000 0.269 162 S C -1.151 173.298 174.600 -0.251 0.000 1.161 162 S CA -1.175 56.928 58.200 -0.161 0.000 0.817 162 S CB 1.673 64.437 63.200 -0.727 0.000 1.131 162 S HN 0.712 nan 8.310 nan 0.000 0.467 163 R N 0.304 120.497 120.500 -0.513 0.000 2.740 163 R HA 0.503 4.808 4.340 -0.059 0.000 0.282 163 R C 0.959 177.047 176.300 -0.353 0.000 0.969 163 R CA -0.922 54.879 56.100 -0.500 0.000 0.918 163 R CB 1.058 30.884 30.300 -0.791 0.000 1.175 163 R HN 0.858 nan 8.270 nan 0.000 0.464 164 Q N 1.038 120.695 119.800 -0.239 0.000 2.181 164 Q HA -0.034 4.271 4.340 -0.059 0.000 0.205 164 Q C -0.267 175.643 176.000 -0.151 0.000 0.980 164 Q CA 1.196 56.905 55.803 -0.156 0.000 0.862 164 Q CB 0.078 28.754 28.738 -0.102 0.000 0.905 164 Q HN 0.519 nan 8.270 nan 0.000 0.429 165 K N -0.230 120.059 120.400 -0.185 0.000 2.607 165 K HA 0.345 4.630 4.320 -0.059 0.000 0.287 165 K C -1.238 175.247 176.600 -0.191 0.000 0.996 165 K CA -0.614 55.584 56.287 -0.149 0.000 0.876 165 K CB 2.114 34.552 32.500 -0.103 0.000 1.496 165 K HN -0.072 nan 8.250 nan 0.000 0.415 166 S N 1.307 116.922 115.700 -0.140 0.000 2.558 166 S HA -0.026 4.409 4.470 -0.059 0.000 0.291 166 S C 0.347 174.857 174.600 -0.150 0.000 1.306 166 S CA 0.560 58.677 58.200 -0.139 0.000 1.056 166 S CB -0.140 63.022 63.200 -0.064 0.000 0.836 166 S HN 0.839 nan 8.310 nan 0.000 0.504 167 N N -0.793 117.802 118.700 -0.175 0.000 2.936 167 N HA -0.179 4.526 4.740 -0.059 0.000 0.236 167 N C -0.181 175.226 175.510 -0.172 0.000 0.930 167 N CA 1.287 54.252 53.050 -0.143 0.000 0.966 167 N CB -0.862 37.577 38.487 -0.081 0.000 1.090 167 N HN 0.701 nan 8.380 nan 0.000 0.592 168 E N 0.361 120.414 120.200 -0.245 0.000 2.359 168 E HA 0.396 4.711 4.350 -0.059 0.000 0.255 168 E C 0.461 176.877 176.600 -0.307 0.000 1.191 168 E CA -0.384 55.879 56.400 -0.229 0.000 0.952 168 E CB 1.007 30.577 29.700 -0.217 0.000 1.152 168 E HN 0.142 nan 8.360 nan 0.000 0.496 169 V N -1.339 118.455 119.914 -0.200 0.000 2.881 169 V HA 0.168 4.252 4.120 -0.059 0.000 0.303 169 V C -0.703 175.256 176.094 -0.224 0.000 1.070 169 V CA -0.658 61.566 62.300 -0.125 0.000 1.074 169 V CB 0.191 32.021 31.823 0.011 0.000 1.012 169 V HN 0.508 nan 8.190 nan 0.000 0.482 170 W N 2.630 123.898 121.300 -0.053 0.000 2.322 170 W HA 0.661 5.283 4.660 -0.065 0.000 0.307 170 W C 0.315 176.695 176.519 -0.232 0.000 1.220 170 W CA -0.248 57.000 57.345 -0.161 0.000 1.210 170 W CB 0.838 30.190 29.460 -0.180 0.000 1.223 170 W HN 0.554 nan 8.180 nan 0.000 0.511 171 K N 2.024 122.405 120.400 -0.030 0.000 2.426 171 K HA 0.408 4.693 4.320 -0.059 0.000 0.251 171 K C -0.866 175.662 176.600 -0.119 0.000 0.941 171 K CA -0.926 55.312 56.287 -0.081 0.000 0.808 171 K CB 1.906 34.414 32.500 0.014 0.000 1.265 171 K HN 0.366 nan 8.250 nan 0.000 0.432 172 W N 1.369 122.756 121.300 0.146 0.000 2.030 172 W HA 0.103 4.727 4.660 -0.060 0.000 0.360 172 W C 1.636 178.254 176.519 0.164 0.000 1.370 172 W CA -0.360 57.081 57.345 0.161 0.000 1.433 172 W CB 0.350 29.882 29.460 0.119 0.000 1.204 172 W HN 0.592 nan 8.180 nan 0.000 0.649 173 E N 0.952 121.450 120.200 0.497 0.000 2.160 173 E HA -0.224 4.091 4.350 -0.059 0.000 0.195 173 E C 1.463 178.204 176.600 0.235 0.000 0.991 173 E CA 1.657 58.254 56.400 0.328 0.000 0.810 173 E CB -0.461 29.403 29.700 0.273 0.000 0.742 173 E HN 0.540 nan 8.360 nan 0.000 0.466 174 D N -0.808 119.736 120.400 0.239 0.000 2.363 174 D HA -0.013 4.592 4.640 -0.059 0.000 0.226 174 D C 1.306 177.698 176.300 0.152 0.000 1.020 174 D CA 0.919 55.015 54.000 0.160 0.000 0.892 174 D CB -0.117 40.757 40.800 0.123 0.000 0.900 174 D HN 0.198 nan 8.370 nan 0.000 0.531 175 G N 0.003 108.912 108.800 0.182 0.000 2.176 175 G HA2 -0.275 3.649 3.960 -0.059 0.000 0.253 175 G HA3 -0.275 3.649 3.960 -0.059 0.000 0.253 175 G C 0.323 175.307 174.900 0.140 0.000 0.979 175 G CA 0.374 45.556 45.100 0.137 0.000 0.641 175 G HN 0.859 nan 8.290 nan 0.000 0.530 176 S N -0.102 115.717 115.700 0.198 0.000 2.545 176 S HA 0.675 5.109 4.470 -0.059 0.000 0.275 176 S C 0.514 175.230 174.600 0.194 0.000 1.299 176 S CA -0.271 58.047 58.200 0.196 0.000 1.048 176 S CB 2.377 65.712 63.200 0.225 0.000 0.938 176 S HN 1.020 nan 8.310 nan 0.000 0.496 177 V N 4.371 124.361 119.914 0.127 0.000 2.740 177 V HA 0.117 4.201 4.120 -0.059 0.000 0.303 177 V C 1.000 177.135 176.094 0.069 0.000 1.054 177 V CA -0.620 61.725 62.300 0.077 0.000 1.106 177 V CB 0.400 32.275 31.823 0.086 0.000 0.957 177 V HN 0.968 nan 8.190 nan 0.000 0.486 178 I N 3.802 124.324 120.570 -0.081 0.000 2.906 178 I HA -0.049 4.085 4.170 -0.059 0.000 0.302 178 I C 0.925 176.952 176.117 -0.151 0.000 1.220 178 I CA 0.602 61.816 61.300 -0.144 0.000 1.441 178 I CB 0.546 38.286 38.000 -0.434 0.000 1.336 178 I HN 0.773 nan 8.210 nan 0.000 0.565 179 S N 5.678 121.378 115.700 0.000 0.000 2.579 179 S HA -0.035 4.400 4.470 -0.059 0.000 0.275 179 S C 0.964 175.484 174.600 -0.134 0.000 1.345 179 S CA -0.386 57.809 58.200 -0.008 0.000 1.031 179 S CB 1.469 64.712 63.200 0.071 0.000 0.892 179 S HN 0.786 nan 8.310 nan 0.000 0.529 180 E N 2.273 122.488 120.200 0.025 0.000 2.118 180 E HA -0.185 4.129 4.350 -0.059 0.000 0.195 180 E C 1.283 177.979 176.600 0.160 0.000 0.992 180 E CA 1.456 57.964 56.400 0.179 0.000 0.804 180 E CB -0.141 29.691 29.700 0.221 0.000 0.741 180 E HN 0.531 nan 8.360 nan 0.000 0.458 181 N N -0.495 118.269 118.700 0.106 0.000 2.364 181 N HA -0.126 4.579 4.740 -0.059 0.000 0.183 181 N C 1.020 176.624 175.510 0.156 0.000 1.022 181 N CA 0.958 54.083 53.050 0.124 0.000 0.883 181 N CB -0.051 38.510 38.487 0.124 0.000 0.965 181 N HN 0.285 nan 8.380 nan 0.000 0.438 182 M N -0.995 118.666 119.600 0.102 0.000 2.556 182 M HA 0.137 4.582 4.480 -0.059 0.000 0.245 182 M C 0.845 177.204 176.300 0.099 0.000 1.128 182 M CA 0.114 55.530 55.300 0.193 0.000 1.069 182 M CB -0.710 31.987 32.600 0.161 0.000 1.469 182 M HN -0.035 nan 8.290 nan 0.000 0.494 183 F N 1.860 121.860 119.950 0.084 0.000 2.202 183 F HA -0.228 4.263 4.527 -0.060 0.000 0.301 183 F C 2.290 178.044 175.800 -0.077 0.000 1.082 183 F CA 1.709 59.706 58.000 -0.004 0.000 1.313 183 F CB -0.874 38.120 39.000 -0.011 0.000 1.024 183 F HN 0.409 nan 8.300 nan 0.000 0.495 184 E N -0.696 119.515 120.200 0.018 0.000 2.267 184 E HA -0.240 4.074 4.350 -0.059 0.000 0.197 184 E C 1.273 177.632 176.600 -0.401 0.000 0.998 184 E CA 1.570 57.815 56.400 -0.258 0.000 0.830 184 E CB -0.793 28.641 29.700 -0.442 0.000 0.751 184 E HN 0.393 nan 8.360 nan 0.000 0.491 185 F N 0.296 120.255 119.950 0.015 0.000 2.695 185 F HA 0.289 4.780 4.527 -0.060 0.000 0.303 185 F C 0.281 176.021 175.800 -0.100 0.000 1.091 185 F CA -0.537 57.451 58.000 -0.020 0.000 1.300 185 F CB 0.600 39.631 39.000 0.050 0.000 1.071 185 F HN 0.024 nan 8.300 nan 0.000 0.578 186 L N 1.261 122.490 121.223 0.010 0.000 2.276 186 L HA 0.411 4.716 4.340 -0.059 0.000 0.286 186 L C 0.154 176.910 176.870 -0.191 0.000 1.024 186 L CA -0.299 54.454 54.840 -0.145 0.000 0.826 186 L CB 0.196 42.159 42.059 -0.159 0.000 1.211 186 L HN -0.110 nan 8.230 nan 0.000 0.422 187 E N 2.246 122.254 120.200 -0.320 0.000 2.622 187 E HA 0.166 4.481 4.350 -0.059 0.000 0.255 187 E C -0.655 175.839 176.600 -0.176 0.000 1.313 187 E CA -0.588 55.648 56.400 -0.274 0.000 1.011 187 E CB 0.466 29.895 29.700 -0.452 0.000 1.173 187 E HN 0.523 nan 8.360 nan 0.000 0.601 188 D N -0.384 119.961 120.400 -0.091 0.000 2.382 188 D HA 0.401 5.005 4.640 -0.059 0.000 0.240 188 D C 0.185 176.469 176.300 -0.028 0.000 1.146 188 D CA 0.537 54.513 54.000 -0.041 0.000 0.897 188 D CB 0.960 41.754 40.800 -0.010 0.000 1.197 188 D HN 0.481 nan 8.370 nan 0.000 0.432 189 G N 0.305 109.104 108.800 -0.001 0.000 2.608 189 G HA2 0.386 4.311 3.960 -0.059 0.000 0.291 189 G HA3 0.386 4.311 3.960 -0.059 0.000 0.291 189 G C -1.022 173.894 174.900 0.027 0.000 1.425 189 G CA -0.707 44.397 45.100 0.007 0.000 0.787 189 G HN 0.134 nan 8.290 nan 0.000 0.484 190 K N -0.288 120.112 120.400 -0.001 0.000 2.106 190 K HA 0.466 4.751 4.320 -0.059 0.000 0.246 190 K C 1.541 178.152 176.600 0.019 0.000 0.987 190 K CA -0.113 56.184 56.287 0.018 0.000 0.904 190 K CB 1.545 34.068 32.500 0.037 0.000 1.071 190 K HN 0.602 nan 8.250 nan 0.000 0.453 191 G N 1.276 110.089 108.800 0.023 0.000 2.470 191 G HA2 -0.235 3.690 3.960 -0.059 0.000 0.220 191 G HA3 -0.235 3.690 3.960 -0.059 0.000 0.220 191 G C 0.791 175.671 174.900 -0.032 0.000 1.121 191 G CA 0.649 45.745 45.100 -0.006 0.000 0.766 191 G HN 0.659 nan 8.290 nan 0.000 0.553 192 N N -0.411 118.300 118.700 0.018 0.000 2.238 192 N HA 0.150 4.855 4.740 -0.059 0.000 0.222 192 N C 0.333 175.866 175.510 0.038 0.000 1.133 192 N CA -0.337 52.743 53.050 0.051 0.000 0.854 192 N CB -0.096 38.478 38.487 0.145 0.000 1.041 192 N HN 0.180 nan 8.380 nan 0.000 0.510 193 M N 0.850 120.375 119.600 -0.125 0.000 2.077 193 M HA 0.248 4.693 4.480 -0.059 0.000 0.348 193 M C -0.068 176.203 176.300 -0.048 0.000 1.252 193 M CA -0.224 54.930 55.300 -0.243 0.000 1.096 193 M CB 0.766 33.152 32.600 -0.357 0.000 1.568 193 M HN -0.058 nan 8.290 nan 0.000 0.456 194 N N 1.522 120.179 118.700 -0.072 0.000 2.177 194 N HA 0.217 4.922 4.740 -0.059 0.000 0.218 194 N C -1.026 174.347 175.510 -0.228 0.000 1.182 194 N CA 0.090 52.974 53.050 -0.278 0.000 0.882 194 N CB 0.726 39.044 38.487 -0.281 0.000 1.052 194 N HN 0.479 nan 8.380 nan 0.000 0.519 195 c N 0.394 119.015 118.600 0.036 0.000 2.797 195 c HA 0.882 5.417 4.570 -0.059 0.000 0.306 195 c C -0.219 174.080 174.090 0.348 0.000 1.207 195 c CA -1.113 55.174 56.329 -0.071 0.000 1.507 195 c CB 1.411 43.622 42.510 -0.499 0.000 2.028 195 c HN 0.325 nan 8.230 nan 0.000 0.475 196 A N 1.363 124.393 122.820 0.350 0.000 2.365 196 A HA 0.895 5.180 4.320 -0.059 0.000 0.318 196 A C -1.061 176.854 177.584 0.552 0.000 1.091 196 A CA -0.395 51.781 52.037 0.232 0.000 0.763 196 A CB 0.736 19.640 19.000 -0.160 0.000 1.248 196 A HN 1.037 nan 8.150 nan 0.000 0.442 197 Y N -0.256 120.231 120.300 0.313 0.000 2.568 197 Y HA 0.807 5.327 4.550 -0.051 0.000 0.327 197 Y C -0.898 175.151 175.900 0.249 0.000 1.163 197 Y CA -2.421 55.796 58.100 0.196 0.000 1.219 197 Y CB 0.748 38.991 38.460 -0.362 0.000 1.308 197 Y HN 0.561 nan 8.280 nan 0.000 0.503 198 F N 2.069 122.263 119.950 0.406 0.000 2.469 198 F HA 0.536 5.027 4.527 -0.061 0.000 0.332 198 F C -1.007 175.045 175.800 0.420 0.000 1.103 198 F CA -0.604 57.595 58.000 0.332 0.000 0.979 198 F CB 1.086 40.228 39.000 0.237 0.000 1.137 198 F HN 0.803 nan 8.300 nan 0.000 0.463 199 H N 5.546 124.404 119.070 -0.353 0.000 3.083 199 H HA 0.221 4.748 4.556 -0.049 0.000 0.339 199 H C -0.472 174.591 175.328 -0.442 0.000 1.020 199 H CA -0.606 55.298 56.048 -0.239 0.000 1.360 199 H CB 0.827 30.577 29.762 -0.020 0.000 1.811 199 H HN 0.906 nan 8.280 nan 0.000 0.493 200 N N 3.233 121.653 118.700 -0.468 0.000 2.716 200 N HA -0.257 4.448 4.740 -0.059 0.000 0.250 200 N C 0.812 176.117 175.510 -0.342 0.000 1.033 200 N CA 0.727 53.552 53.050 -0.376 0.000 0.727 200 N CB -0.735 37.462 38.487 -0.484 0.000 0.950 200 N HN 1.021 nan 8.380 nan 0.000 0.541 201 G N -1.087 107.364 108.800 -0.581 0.000 2.179 201 G HA2 -0.282 3.643 3.960 -0.059 0.000 0.220 201 G HA3 -0.282 3.643 3.960 -0.059 0.000 0.220 201 G C -0.150 174.641 174.900 -0.181 0.000 0.990 201 G CA 0.464 45.445 45.100 -0.199 0.000 0.646 201 G HN 0.422 nan 8.290 nan 0.000 0.517 202 K N -0.197 119.917 120.400 -0.476 0.000 2.426 202 K HA 0.719 5.004 4.320 -0.059 0.000 0.251 202 K C -0.072 176.352 176.600 -0.293 0.000 0.941 202 K CA -0.811 55.336 56.287 -0.233 0.000 0.808 202 K CB 1.738 34.093 32.500 -0.241 0.000 1.265 202 K HN 0.139 nan 8.250 nan 0.000 0.432 203 M N 2.660 122.164 119.600 -0.159 0.000 2.264 203 M HA 0.318 4.763 4.480 -0.059 0.000 0.352 203 M C -0.587 175.411 176.300 -0.503 0.000 1.173 203 M CA -0.418 54.796 55.300 -0.144 0.000 1.075 203 M CB 1.042 33.633 32.600 -0.014 0.000 1.621 203 M HN 0.396 nan 8.290 nan 0.000 0.457 204 H N 1.994 120.767 119.070 -0.495 0.000 2.658 204 H HA 0.369 4.893 4.556 -0.054 0.000 0.337 204 H C -2.538 172.411 175.328 -0.631 0.000 1.009 204 H CA -1.783 53.887 56.048 -0.630 0.000 1.231 204 H CB 1.696 30.907 29.762 -0.918 0.000 1.508 204 H HN 0.280 nan 8.280 nan 0.000 0.517 205 P HA 0.039 nan 4.420 nan 0.000 0.269 205 P C 0.160 177.402 177.300 -0.097 0.000 1.209 205 P CA 0.402 63.409 63.100 -0.156 0.000 0.776 205 P CB 0.959 32.651 31.700 -0.014 0.000 0.876 206 T N 1.205 115.781 114.554 0.037 0.000 2.665 206 T HA 0.526 4.841 4.350 -0.059 0.000 0.303 206 T C -1.443 173.259 174.700 0.003 0.000 1.334 206 T CA -0.590 61.509 62.100 -0.001 0.000 1.011 206 T CB 0.055 69.098 68.868 0.292 0.000 1.573 206 T HN -0.062 nan 8.240 nan 0.000 0.492 207 F N 1.697 121.841 119.950 0.323 0.000 2.456 207 F HA 0.289 4.774 4.527 -0.069 0.000 0.358 207 F C 1.968 177.983 175.800 0.358 0.000 1.095 207 F CA -0.514 57.641 58.000 0.258 0.000 1.216 207 F CB 0.092 39.202 39.000 0.184 0.000 1.125 207 F HN 0.594 nan 8.300 nan 0.000 0.549 208 c N 1.250 120.063 118.600 0.356 0.000 2.409 208 c HA -0.163 4.371 4.570 -0.059 0.000 0.284 208 c C 2.490 176.743 174.090 0.272 0.000 1.354 208 c CA 1.204 57.645 56.329 0.188 0.000 1.787 208 c CB -1.372 41.132 42.510 -0.009 0.000 1.900 208 c HN 0.930 nan 8.230 nan 0.000 0.520 209 E N 1.085 121.465 120.200 0.300 0.000 2.358 209 E HA -0.064 4.251 4.350 -0.059 0.000 0.195 209 E C 0.147 176.911 176.600 0.273 0.000 1.010 209 E CA 0.409 56.948 56.400 0.231 0.000 0.856 209 E CB -0.334 29.457 29.700 0.152 0.000 0.795 209 E HN 0.551 nan 8.360 nan 0.000 0.504 210 N N 1.955 120.892 118.700 0.395 0.000 2.415 210 N HA 0.076 4.781 4.740 -0.059 0.000 0.248 210 N C -0.670 175.003 175.510 0.273 0.000 1.271 210 N CA 0.223 53.438 53.050 0.275 0.000 0.913 210 N CB 0.691 39.346 38.487 0.280 0.000 1.129 210 N HN 0.102 nan 8.380 nan 0.000 0.444 211 K N 1.490 121.834 120.400 -0.093 0.000 2.185 211 K HA 0.397 4.681 4.320 -0.059 0.000 0.269 211 K C -0.696 175.535 176.600 -0.615 0.000 0.987 211 K CA -0.500 55.725 56.287 -0.103 0.000 0.865 211 K CB 1.039 33.487 32.500 -0.087 0.000 1.090 211 K HN 0.497 nan 8.250 nan 0.000 0.450 212 H N 0.836 119.857 119.070 -0.082 0.000 3.016 212 H HA 0.187 4.743 4.556 -0.000 0.000 0.362 212 H C -0.551 174.652 175.328 -0.208 0.000 1.233 212 H CA -0.754 55.001 56.048 -0.489 0.000 1.124 212 H CB 0.691 29.821 29.762 -1.052 0.000 1.850 212 H HN 0.376 nan 8.280 nan 0.000 0.549 213 Y N 0.747 121.068 120.300 0.035 0.000 2.321 213 Y HA 0.219 4.753 4.550 -0.027 0.000 0.353 213 Y C 1.056 177.052 175.900 0.160 0.000 1.276 213 Y CA -0.306 57.843 58.100 0.081 0.000 1.545 213 Y CB 0.164 38.641 38.460 0.028 0.000 1.377 213 Y HN 0.475 nan 8.280 nan 0.000 0.650 214 L N -0.392 121.055 121.223 0.374 0.000 2.397 214 L HA 0.854 5.159 4.340 -0.059 0.000 0.251 214 L C -1.138 175.880 176.870 0.247 0.000 1.064 214 L CA -1.337 53.706 54.840 0.337 0.000 0.859 214 L CB 2.415 44.659 42.059 0.308 0.000 1.468 214 L HN 0.606 nan 8.230 nan 0.000 0.411 215 M N -0.233 119.483 119.600 0.194 0.000 2.531 215 M HA 0.804 5.248 4.480 -0.059 0.000 0.286 215 M C -1.592 174.756 176.300 0.081 0.000 1.232 215 M CA -0.410 54.904 55.300 0.023 0.000 0.877 215 M CB 1.976 34.448 32.600 -0.214 0.000 1.726 215 M HN 0.695 nan 8.290 nan 0.000 0.463 216 c N 0.189 118.820 118.600 0.051 0.000 2.848 216 c HA 0.835 5.370 4.570 -0.059 0.000 0.317 216 c C -0.529 173.708 174.090 0.245 0.000 1.260 216 c CA -0.457 55.979 56.329 0.179 0.000 1.656 216 c CB 2.177 44.871 42.510 0.308 0.000 2.174 216 c HN 0.985 nan 8.230 nan 0.000 0.479 217 E N 0.309 120.687 120.200 0.296 0.000 2.292 217 E HA 0.721 5.036 4.350 -0.059 0.000 0.272 217 E C -1.297 175.389 176.600 0.144 0.000 0.881 217 E CA -0.488 56.032 56.400 0.200 0.000 0.754 217 E CB 1.332 31.086 29.700 0.090 0.000 1.201 217 E HN 0.730 nan 8.360 nan 0.000 0.425 218 R N 2.037 122.549 120.500 0.021 0.000 2.808 218 R HA 0.475 4.780 4.340 -0.059 0.000 0.272 218 R C -0.857 175.359 176.300 -0.140 0.000 0.995 218 R CA -1.147 54.894 56.100 -0.099 0.000 0.917 218 R CB 0.879 31.047 30.300 -0.221 0.000 1.217 218 R HN 0.175 nan 8.270 nan 0.000 0.471 219 K N 1.236 121.565 120.400 -0.119 0.000 2.401 219 K HA 0.277 4.562 4.320 -0.059 0.000 0.278 219 K C -0.012 176.524 176.600 -0.107 0.000 1.018 219 K CA -0.007 56.218 56.287 -0.102 0.000 0.981 219 K CB 1.138 33.590 32.500 -0.079 0.000 0.933 219 K HN 0.793 nan 8.250 nan 0.000 0.477 220 A N 2.194 124.974 122.820 -0.067 0.000 2.407 220 A HA 0.546 4.831 4.320 -0.059 0.000 0.248 220 A C 0.521 178.043 177.584 -0.104 0.000 1.082 220 A CA 0.282 52.271 52.037 -0.079 0.000 0.785 220 A CB 0.539 19.543 19.000 0.006 0.000 1.020 220 A HN 0.731 nan 8.150 nan 0.000 0.489 221 G N 0.000 108.715 108.800 -0.142 0.000 5.446 221 G HA2 0.000 3.925 3.960 -0.059 0.000 0.244 221 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 221 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925