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 1wyk_1_A DATA FIRST_RESID 113 DATA SEQUENCE MRLFDVKNED GDVIGHALAM EGKVMKPLHV KGTIDHPVLS KLKFTKSSAY DATA SEQUENCE DMEFAQLPVN MRSEAFTYTS EHPEGFYNWH HGAVQYSGGR FTIPRGVGGR DATA SEQUENCE GDSGRPIMDN SGRVVAIVLG GADEGTRTAL SVVTWNSKGK TIKTTPEGTE DATA SEQUENCE EW 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.096 176.300 -0.340 0.000 1.140 113 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 113 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 114 R N 0.752 120.920 120.500 -0.554 0.000 2.541 114 R HA 0.234 nan 4.340 nan 0.000 0.332 114 R C -2.405 173.614 176.300 -0.467 0.000 0.951 114 R CA -0.663 55.126 56.100 -0.518 0.000 1.136 114 R CB 1.825 31.647 30.300 -0.798 0.000 1.449 114 R HN 0.258 8.219 8.270 -0.516 0.000 0.531 115 L N -0.086 120.722 121.223 -0.691 0.000 2.385 115 L HA 0.612 nan 4.340 nan 0.000 0.273 115 L C -2.007 174.448 176.870 -0.691 0.000 0.990 115 L CA -0.564 54.076 54.840 -0.334 0.000 0.821 115 L CB 2.383 44.433 42.059 -0.015 0.000 1.279 115 L HN -0.553 7.202 8.230 -0.791 0.000 0.412 116 F N 5.107 125.150 119.950 0.155 0.000 2.565 116 F HA 0.290 nan 4.527 nan 0.000 0.313 116 F C -1.178 174.684 175.800 0.103 0.000 1.091 116 F CA -1.385 56.686 58.000 0.118 0.000 0.915 116 F CB 3.574 42.627 39.000 0.088 0.000 1.208 116 F HN 0.887 9.353 8.300 0.277 0.000 0.453 117 D N 1.857 122.374 120.400 0.195 0.000 2.362 117 D HA 0.262 nan 4.640 nan 0.000 0.242 117 D C -1.167 175.128 176.300 -0.008 0.000 1.132 117 D CA 0.526 54.517 54.000 -0.016 0.000 0.907 117 D CB 0.911 41.695 40.800 -0.025 0.000 1.195 117 D HN 0.179 8.679 8.370 0.215 0.000 0.429 118 V N 1.186 121.027 119.914 -0.122 0.000 2.448 118 V HA 0.504 nan 4.120 nan 0.000 0.295 118 V C -1.297 174.746 176.094 -0.086 0.000 1.025 118 V CA -1.104 61.152 62.300 -0.074 0.000 0.859 118 V CB 1.630 33.403 31.823 -0.084 0.000 0.988 118 V HN 0.086 8.110 8.190 -0.276 0.000 0.431 119 K N 5.697 126.067 120.400 -0.051 0.000 2.340 119 K HA 0.788 nan 4.320 nan 0.000 0.244 119 K C -1.396 175.184 176.600 -0.033 0.000 0.973 119 K CA -1.832 54.431 56.287 -0.041 0.000 0.828 119 K CB 3.478 35.963 32.500 -0.024 0.000 1.226 119 K HN 0.701 8.828 8.250 -0.037 0.101 0.437 120 N N 1.816 120.501 118.700 -0.025 0.000 2.514 120 N HA 0.062 nan 4.740 nan 0.000 0.299 120 N C 1.278 176.779 175.510 -0.014 0.000 1.292 120 N CA -1.708 51.331 53.050 -0.018 0.000 0.963 120 N CB 0.393 38.874 38.487 -0.011 0.000 1.124 120 N HN 0.329 8.695 8.380 -0.024 0.000 0.580 121 E N -1.090 119.104 120.200 -0.010 0.000 2.153 121 E HA -0.222 nan 4.350 nan 0.000 0.194 121 E C 0.134 176.730 176.600 -0.006 0.000 0.988 121 E CA 2.758 59.153 56.400 -0.008 0.000 0.811 121 E CB -0.158 29.538 29.700 -0.007 0.000 0.746 121 E HN 0.296 8.651 8.360 -0.009 0.000 0.466 122 D N -3.521 116.876 120.400 -0.005 0.000 2.325 122 D HA 0.120 nan 4.640 nan 0.000 0.234 122 D C 0.413 176.711 176.300 -0.004 0.000 1.122 122 D CA -0.404 53.594 54.000 -0.003 0.000 0.850 122 D CB -0.320 40.479 40.800 -0.002 0.000 0.921 122 D HN -0.639 7.870 8.370 -0.005 -0.142 0.513 123 G N 0.214 109.010 108.800 -0.006 0.000 2.153 123 G HA2 -0.412 nan 3.960 nan 0.000 0.252 123 G HA3 -0.412 nan 3.960 nan 0.000 0.252 123 G C -0.415 174.480 174.900 -0.009 0.000 0.994 123 G CA 0.429 45.525 45.100 -0.006 0.000 0.698 123 G HN -0.540 7.648 8.290 -0.007 0.098 0.521 124 D N 1.522 121.915 120.400 -0.011 0.000 2.308 124 D HA 0.111 nan 4.640 nan 0.000 0.251 124 D C -0.417 175.867 176.300 -0.026 0.000 1.127 124 D CA 0.059 54.051 54.000 -0.012 0.000 0.876 124 D CB 1.132 41.928 40.800 -0.006 0.000 1.176 124 D HN -0.409 8.180 8.370 -0.009 -0.225 0.446 125 V N 3.456 123.348 119.914 -0.036 0.000 2.479 125 V HA 0.064 nan 4.120 nan 0.000 0.281 125 V C 0.384 176.437 176.094 -0.068 0.000 1.031 125 V CA 1.109 63.361 62.300 -0.079 0.000 1.038 125 V CB -0.605 31.163 31.823 -0.092 0.000 0.981 125 V HN 0.494 8.670 8.190 -0.024 0.000 0.478 126 I N 0.940 121.461 120.570 -0.081 0.000 4.082 126 I HA 0.562 nan 4.170 nan 0.000 0.337 126 I C -0.883 175.218 176.117 -0.027 0.000 1.352 126 I CA -1.164 60.118 61.300 -0.029 0.000 1.097 126 I CB 0.877 38.870 38.000 -0.011 0.000 1.048 126 I HN 0.845 8.993 8.210 -0.103 0.000 0.393 127 G N -1.616 107.098 108.800 -0.144 0.000 2.341 127 G HA2 0.186 nan 3.960 nan 0.000 0.299 127 G HA3 0.186 nan 3.960 nan 0.000 0.299 127 G C -3.097 171.556 174.900 -0.412 0.000 1.274 127 G CA 0.597 45.642 45.100 -0.092 0.000 0.853 127 G HN -0.837 7.303 8.290 -0.251 0.000 0.493 128 H N -1.749 117.369 119.070 0.081 0.000 2.961 128 H HA 0.572 nan 4.556 nan 0.000 0.371 128 H C -1.717 173.700 175.328 0.147 0.000 1.190 128 H CA -1.348 54.766 56.048 0.111 0.000 1.138 128 H CB 4.302 34.126 29.762 0.104 0.000 1.816 128 H HN -0.253 8.138 8.280 0.184 0.000 0.551 129 A N 0.329 123.344 122.820 0.324 0.000 2.374 129 A HA 0.799 nan 4.320 nan 0.000 0.317 129 A C -2.315 175.542 177.584 0.456 0.000 1.094 129 A CA -1.851 50.388 52.037 0.336 0.000 0.765 129 A CB 3.307 22.482 19.000 0.292 0.000 1.268 129 A HN 1.064 9.429 8.150 0.359 0.000 0.438 130 L N -3.842 117.631 121.223 0.416 0.000 2.393 130 L HA 0.979 nan 4.340 nan 0.000 0.260 130 L C -2.179 174.950 176.870 0.431 0.000 1.002 130 L CA -1.795 53.324 54.840 0.463 0.000 0.818 130 L CB 3.498 45.809 42.059 0.420 0.000 1.369 130 L HN 0.732 9.173 8.230 0.352 0.000 0.412 131 A N 0.207 123.296 122.820 0.448 0.000 2.269 131 A HA 0.781 nan 4.320 nan 0.000 0.302 131 A C -2.230 175.516 177.584 0.271 0.000 1.266 131 A CA -0.901 51.313 52.037 0.295 0.000 0.894 131 A CB 0.458 19.611 19.000 0.256 0.000 1.147 131 A HN 0.891 9.197 8.150 0.441 0.108 0.537 132 M N 4.827 124.540 119.600 0.189 0.000 2.284 132 M HA 0.200 nan 4.480 nan 0.000 0.281 132 M C -1.236 175.078 176.300 0.023 0.000 1.083 132 M CA 0.221 55.619 55.300 0.163 0.000 0.965 132 M CB 3.886 36.599 32.600 0.188 0.000 1.717 132 M HN 0.809 9.181 8.290 0.137 0.000 0.479 133 E N 5.254 125.462 120.200 0.014 0.000 2.228 133 E HA -0.394 nan 4.350 nan 0.000 0.213 133 E C -0.350 176.212 176.600 -0.063 0.000 1.282 133 E CA 1.256 57.627 56.400 -0.049 0.000 0.707 133 E CB -2.634 26.989 29.700 -0.128 0.000 1.150 133 E HN 0.597 8.995 8.360 0.062 0.000 0.362 134 G N -5.849 102.935 108.800 -0.027 0.000 2.168 134 G HA2 -0.486 nan 3.960 nan 0.000 0.257 134 G HA3 -0.486 nan 3.960 nan 0.000 0.257 134 G C -1.117 173.769 174.900 -0.024 0.000 0.997 134 G CA 0.460 45.544 45.100 -0.027 0.000 0.708 134 G HN 0.539 8.825 8.290 -0.007 0.000 0.520 135 K N -2.530 117.861 120.400 -0.014 0.000 2.482 135 K HA 0.732 nan 4.320 nan 0.000 0.257 135 K C -2.607 174.021 176.600 0.047 0.000 0.969 135 K CA -1.509 54.785 56.287 0.012 0.000 0.842 135 K CB 4.536 37.040 32.500 0.006 0.000 1.359 135 K HN -0.665 7.424 8.250 -0.010 0.155 0.441 136 V N 1.647 121.585 119.914 0.040 0.000 2.435 136 V HA 0.784 nan 4.120 nan 0.000 0.290 136 V C -1.912 174.313 176.094 0.218 0.000 1.030 136 V CA -2.266 60.094 62.300 0.100 0.000 0.881 136 V CB 1.864 33.686 31.823 -0.002 0.000 0.983 136 V HN 0.388 8.570 8.190 -0.013 0.000 0.445 137 M N 8.483 128.252 119.600 0.282 0.000 2.457 137 M HA 0.819 nan 4.480 nan 0.000 0.300 137 M C -2.114 174.372 176.300 0.311 0.000 1.141 137 M CA -0.815 54.683 55.300 0.329 0.000 0.901 137 M CB 3.917 36.676 32.600 0.264 0.000 1.687 137 M HN 1.012 9.467 8.290 0.275 0.000 0.449 138 K N -0.942 119.632 120.400 0.290 0.000 2.551 138 K HA 0.652 nan 4.320 nan 0.000 0.269 138 K C -3.129 173.546 176.600 0.125 0.000 0.949 138 K CA -2.690 53.707 56.287 0.183 0.000 0.849 138 K CB 1.519 34.086 32.500 0.113 0.000 1.411 138 K HN 0.606 9.059 8.250 0.338 0.000 0.432 139 P HA -0.095 nan 4.420 nan 0.000 0.264 139 P C -0.072 177.194 177.300 -0.056 0.000 1.193 139 P CA 0.125 63.228 63.100 0.005 0.000 0.763 139 P CB 0.035 31.657 31.700 -0.130 0.000 0.810 140 L N 5.471 126.716 121.223 0.038 0.000 2.083 140 L HA -0.304 nan 4.340 nan 0.000 0.209 140 L C 1.020 177.891 176.870 0.002 0.000 1.083 140 L CA 2.587 57.444 54.840 0.028 0.000 0.752 140 L CB 0.221 42.327 42.059 0.078 0.000 0.899 140 L HN 0.634 8.889 8.230 0.102 0.037 0.433 141 H N -3.728 115.360 119.070 0.029 0.000 2.518 141 H HA -0.168 nan 4.556 nan 0.000 0.289 141 H C 0.393 175.736 175.328 0.025 0.000 1.051 141 H CA 1.858 57.920 56.048 0.023 0.000 1.280 141 H CB -0.420 29.358 29.762 0.026 0.000 1.380 141 H HN -0.205 8.406 8.280 0.141 -0.247 0.566 142 V N 3.443 123.133 119.914 -0.374 0.000 2.356 142 V HA -0.046 nan 4.120 nan 0.000 0.258 142 V C -0.897 175.125 176.094 -0.119 0.000 1.065 142 V CA -0.067 62.091 62.300 -0.237 0.000 0.935 142 V CB -1.314 30.349 31.823 -0.268 0.000 1.061 142 V HN -0.592 7.182 8.190 -0.420 0.164 0.484 143 K N 9.288 129.653 120.400 -0.058 0.000 2.244 143 K HA 0.327 nan 4.320 nan 0.000 0.263 143 K C -0.457 176.110 176.600 -0.055 0.000 1.103 143 K CA -1.353 54.901 56.287 -0.055 0.000 0.966 143 K CB -1.515 30.971 32.500 -0.023 0.000 1.429 143 K HN -0.003 8.234 8.250 -0.022 0.000 0.434 144 G N 0.805 109.557 108.800 -0.080 0.000 2.619 144 G HA2 0.313 nan 3.960 nan 0.000 0.305 144 G HA3 0.313 nan 3.960 nan 0.000 0.305 144 G C -1.722 173.126 174.900 -0.087 0.000 1.330 144 G CA -0.080 44.980 45.100 -0.068 0.000 0.789 144 G HN -0.658 7.567 8.290 -0.108 0.000 0.487 145 T N 2.848 117.363 114.554 -0.065 0.000 2.794 145 T HA 0.383 nan 4.350 nan 0.000 0.280 145 T C 0.113 174.789 174.700 -0.039 0.000 0.987 145 T CA -0.494 61.569 62.100 -0.060 0.000 0.993 145 T CB 1.333 70.180 68.868 -0.035 0.000 0.939 145 T HN 0.217 8.427 8.240 -0.050 0.000 0.449 146 I N 4.664 125.212 120.570 -0.037 0.000 2.598 146 I HA -0.174 nan 4.170 nan 0.000 0.284 146 I C -0.067 176.084 176.117 0.057 0.000 1.140 146 I CA 0.751 62.061 61.300 0.016 0.000 1.420 146 I CB 0.494 38.503 38.000 0.015 0.000 1.387 146 I HN 0.460 8.629 8.210 -0.068 0.000 0.553 147 D N 10.225 130.683 120.400 0.097 0.000 2.745 147 D HA -0.137 nan 4.640 nan 0.000 0.229 147 D C -1.660 174.753 176.300 0.189 0.000 1.088 147 D CA 0.294 54.362 54.000 0.112 0.000 1.054 147 D CB -1.520 39.344 40.800 0.107 0.000 1.132 147 D HN 0.249 8.683 8.370 0.106 0.000 0.464 148 H N 1.833 120.912 119.070 0.015 0.000 3.087 148 H HA 0.242 nan 4.556 nan 0.000 0.348 148 H C -1.785 173.527 175.328 -0.027 0.000 1.092 148 H CA -1.134 54.909 56.048 -0.009 0.000 1.285 148 H CB 2.906 32.586 29.762 -0.137 0.000 1.875 148 H HN -0.115 8.174 8.280 0.114 0.059 0.512 149 P HA -0.143 nan 4.420 nan 0.000 0.218 149 P C 0.377 177.680 177.300 0.005 0.000 1.148 149 P CA 2.389 65.429 63.100 -0.099 0.000 0.822 149 P CB 0.376 31.981 31.700 -0.159 0.000 0.784 150 V N -2.138 117.847 119.914 0.119 0.000 2.492 150 V HA -0.121 nan 4.120 nan 0.000 0.241 150 V C 2.501 178.669 176.094 0.123 0.000 1.041 150 V CA 3.154 65.539 62.300 0.142 0.000 1.057 150 V CB 0.069 31.990 31.823 0.163 0.000 0.711 150 V HN -0.751 7.486 8.190 0.114 0.021 0.468 151 L N -1.211 120.100 121.223 0.147 0.000 2.079 151 L HA -0.396 nan 4.340 nan 0.000 0.210 151 L C 2.369 179.332 176.870 0.155 0.000 1.081 151 L CA 3.238 58.087 54.840 0.014 0.000 0.752 151 L CB -0.692 41.211 42.059 -0.261 0.000 0.896 151 L HN -0.625 7.850 8.230 0.409 0.000 0.433 152 S N -1.858 113.910 115.700 0.114 0.000 2.515 152 S HA -0.183 nan 4.470 nan 0.000 0.231 152 S C 1.127 175.788 174.600 0.101 0.000 0.987 152 S CA 2.397 60.649 58.200 0.087 0.000 0.936 152 S CB -0.132 63.091 63.200 0.039 0.000 0.766 152 S HN -0.138 8.226 8.310 0.108 0.010 0.528 153 K N -1.112 119.351 120.400 0.104 0.000 2.358 153 K HA 0.165 nan 4.320 nan 0.000 0.197 153 K C -0.469 176.184 176.600 0.089 0.000 1.025 153 K CA -1.100 55.233 56.287 0.078 0.000 1.104 153 K CB 0.691 33.216 32.500 0.042 0.000 0.855 153 K HN -0.265 7.866 8.250 0.100 0.179 0.531 154 L N -1.005 120.292 121.223 0.123 0.000 2.466 154 L HA -0.073 nan 4.340 nan 0.000 0.257 154 L C -0.813 176.106 176.870 0.081 0.000 1.189 154 L CA -0.573 54.279 54.840 0.020 0.000 0.813 154 L CB 0.595 42.557 42.059 -0.161 0.000 1.118 154 L HN -0.916 7.423 8.230 0.182 0.000 0.471 155 K N 1.684 122.056 120.400 -0.047 0.000 2.276 155 K HA -0.033 nan 4.320 nan 0.000 0.285 155 K C -0.728 175.795 176.600 -0.130 0.000 1.062 155 K CA -0.228 56.056 56.287 -0.004 0.000 0.918 155 K CB 0.553 33.027 32.500 -0.044 0.000 1.055 155 K HN 0.056 8.244 8.250 -0.103 0.000 0.477 156 F N 4.388 124.259 119.950 -0.131 0.000 2.399 156 F HA 0.286 nan 4.527 nan 0.000 0.334 156 F C 0.014 175.649 175.800 -0.275 0.000 1.097 156 F CA -1.245 56.633 58.000 -0.203 0.000 1.076 156 F CB 1.735 40.661 39.000 -0.124 0.000 1.162 156 F HN 0.126 8.636 8.300 0.350 0.000 0.495 157 T N 6.667 120.982 114.554 -0.398 0.000 2.767 157 T HA 0.278 nan 4.350 nan 0.000 0.284 157 T C -1.024 173.548 174.700 -0.214 0.000 0.973 157 T CA -0.434 61.414 62.100 -0.420 0.000 0.996 157 T CB 0.661 69.036 68.868 -0.823 0.000 0.927 157 T HN 0.993 8.698 8.240 -0.716 0.105 0.456 158 K N 6.547 126.934 120.400 -0.022 0.000 2.098 158 K HA 0.498 nan 4.320 nan 0.000 0.261 158 K C -0.815 175.869 176.600 0.139 0.000 0.987 158 K CA -0.443 55.891 56.287 0.078 0.000 0.916 158 K CB 1.470 34.000 32.500 0.050 0.000 1.039 158 K HN 0.445 8.678 8.250 -0.029 0.000 0.455 159 S N 2.565 118.374 115.700 0.182 0.000 2.386 159 S HA 0.325 nan 4.470 nan 0.000 0.152 159 S C 0.704 175.360 174.600 0.094 0.000 1.511 159 S CA -1.622 56.689 58.200 0.186 0.000 1.246 159 S CB -0.100 63.309 63.200 0.349 0.000 1.338 159 S HN 0.615 9.034 8.310 0.182 0.000 0.409 160 S N 5.094 120.808 115.700 0.024 0.000 2.440 160 S HA -0.212 nan 4.470 nan 0.000 0.238 160 S C 1.902 176.434 174.600 -0.114 0.000 1.010 160 S CA 2.086 60.276 58.200 -0.017 0.000 0.972 160 S CB -0.058 63.131 63.200 -0.018 0.000 0.774 160 S HN 0.361 8.686 8.310 0.026 0.000 0.501 161 A N 2.260 124.926 122.820 -0.257 0.000 2.019 161 A HA -0.126 nan 4.320 nan 0.000 0.219 161 A C 0.585 177.740 177.584 -0.716 0.000 1.164 161 A CA 2.030 53.738 52.037 -0.548 0.000 0.644 161 A CB -0.338 18.177 19.000 -0.807 0.000 0.805 161 A HN 0.256 8.251 8.150 -0.205 0.032 0.449 162 Y N -7.012 113.286 120.300 -0.003 0.000 2.682 162 Y HA 0.067 nan 4.550 nan 0.000 0.251 162 Y C -1.249 174.645 175.900 -0.009 0.000 1.172 162 Y CA -2.020 56.055 58.100 -0.041 0.000 1.186 162 Y CB 0.177 38.587 38.460 -0.083 0.000 1.216 162 Y HN -0.642 7.394 8.280 -0.192 0.129 0.540 163 D N 0.271 120.724 120.400 0.088 0.000 2.708 163 D HA -0.325 nan 4.640 nan 0.000 0.236 163 D C -1.164 175.228 176.300 0.154 0.000 1.146 163 D CA 1.797 55.866 54.000 0.114 0.000 0.662 163 D CB -1.002 39.872 40.800 0.123 0.000 1.059 163 D HN -0.357 7.820 8.370 0.010 0.199 0.428 164 M N -3.400 116.309 119.600 0.182 0.000 2.569 164 M HA 0.546 nan 4.480 nan 0.000 0.279 164 M C -2.983 173.484 176.300 0.279 0.000 1.253 164 M CA -0.076 55.356 55.300 0.221 0.000 0.867 164 M CB 5.744 38.488 32.600 0.241 0.000 1.727 164 M HN -0.444 7.956 8.290 0.184 0.000 0.467 165 E N -2.090 118.298 120.200 0.314 0.000 2.367 165 E HA 0.934 nan 4.350 nan 0.000 0.273 165 E C -1.958 174.976 176.600 0.556 0.000 0.903 165 E CA -1.574 55.047 56.400 0.368 0.000 0.764 165 E CB 3.885 33.723 29.700 0.229 0.000 1.252 165 E HN 0.360 8.892 8.360 0.287 0.000 0.446 166 F N -3.139 116.988 119.950 0.296 0.000 2.662 166 F HA 0.985 nan 4.527 nan 0.000 0.312 166 F C -2.565 173.101 175.800 -0.223 0.000 1.113 166 F CA -2.280 55.791 58.000 0.118 0.000 0.951 166 F CB 3.762 42.799 39.000 0.062 0.000 1.344 166 F HN 0.562 8.838 8.300 -0.040 0.000 0.462 167 A N -2.674 119.908 122.820 -0.397 0.000 2.566 167 A HA 0.509 nan 4.320 nan 0.000 0.292 167 A C -2.490 174.970 177.584 -0.206 0.000 1.112 167 A CA -1.260 50.418 52.037 -0.598 0.000 0.707 167 A CB 3.578 21.834 19.000 -1.240 0.000 1.302 167 A HN 0.251 8.323 8.150 -0.131 0.000 0.409 168 Q N -0.027 119.680 119.800 -0.155 0.000 2.286 168 Q HA 0.173 nan 4.340 nan 0.000 0.257 168 Q C -0.209 175.731 176.000 -0.100 0.000 0.941 168 Q CA -0.615 55.147 55.803 -0.068 0.000 0.912 168 Q CB 0.823 29.537 28.738 -0.040 0.000 1.192 168 Q HN 0.356 8.507 8.270 -0.199 0.000 0.410 169 L N 7.398 128.580 121.223 -0.067 0.000 2.461 169 L HA 0.112 nan 4.340 nan 0.000 0.272 169 L C -1.957 174.881 176.870 -0.053 0.000 1.197 169 L CA -1.384 53.415 54.840 -0.069 0.000 0.836 169 L CB -0.166 41.871 42.059 -0.038 0.000 1.105 169 L HN 0.185 8.277 8.230 -0.042 0.113 0.477 170 P HA 0.042 nan 4.420 nan 0.000 0.275 170 P C 0.695 177.984 177.300 -0.019 0.000 1.227 170 P CA -0.385 62.697 63.100 -0.030 0.000 0.781 170 P CB 0.387 32.076 31.700 -0.018 0.000 0.906 171 V N 0.297 120.202 119.914 -0.014 0.000 2.511 171 V HA -0.476 nan 4.120 nan 0.000 0.257 171 V C 2.004 178.095 176.094 -0.005 0.000 1.088 171 V CA 2.947 65.241 62.300 -0.010 0.000 1.098 171 V CB -0.581 31.237 31.823 -0.008 0.000 0.674 171 V HN 0.504 8.684 8.190 -0.016 0.000 0.470 172 N N -1.314 117.386 118.700 -0.000 0.000 2.409 172 N HA -0.087 nan 4.740 nan 0.000 0.179 172 N C 1.165 176.681 175.510 0.009 0.000 1.032 172 N CA 2.365 55.419 53.050 0.006 0.000 0.898 172 N CB -0.003 38.491 38.487 0.013 0.000 0.971 172 N HN 0.015 8.349 8.380 -0.001 0.045 0.441 173 M N -2.322 117.282 119.600 0.006 0.000 2.556 173 M HA -0.048 nan 4.480 nan 0.000 0.245 173 M C 0.444 176.745 176.300 0.002 0.000 1.128 173 M CA 1.311 56.617 55.300 0.010 0.000 1.069 173 M CB 0.170 32.773 32.600 0.004 0.000 1.469 173 M HN 0.119 8.267 8.290 -0.001 0.142 0.494 174 R N -0.821 119.677 120.500 -0.004 0.000 2.105 174 R HA -0.330 nan 4.340 nan 0.000 0.239 174 R C 2.399 178.694 176.300 -0.009 0.000 1.135 174 R CA 3.446 59.542 56.100 -0.006 0.000 0.967 174 R CB -0.369 29.926 30.300 -0.009 0.000 0.861 174 R HN -0.546 7.555 8.270 -0.005 0.166 0.442 175 S N -0.948 114.746 115.700 -0.010 0.000 2.402 175 S HA -0.159 nan 4.470 nan 0.000 0.229 175 S C 0.957 175.540 174.600 -0.029 0.000 1.021 175 S CA 2.317 60.508 58.200 -0.014 0.000 0.974 175 S CB -0.436 62.758 63.200 -0.010 0.000 0.800 175 S HN 0.042 8.348 8.310 -0.007 0.000 0.484 176 E N 0.462 120.640 120.200 -0.037 0.000 2.371 176 E HA -0.053 nan 4.350 nan 0.000 0.194 176 E C -0.746 175.770 176.600 -0.141 0.000 1.012 176 E CA -0.071 56.283 56.400 -0.076 0.000 0.860 176 E CB 0.002 29.672 29.700 -0.049 0.000 0.811 176 E HN -0.593 7.628 8.360 -0.021 0.126 0.502 177 A N -0.476 122.294 122.820 -0.084 0.000 2.445 177 A HA 0.031 nan 4.320 nan 0.000 0.242 177 A C 0.052 177.608 177.584 -0.046 0.000 1.075 177 A CA 0.250 52.243 52.037 -0.072 0.000 0.777 177 A CB 0.774 19.782 19.000 0.013 0.000 1.013 177 A HN -0.810 7.147 8.150 -0.043 0.167 0.493 178 F N 1.851 121.823 119.950 0.037 0.000 2.490 178 F HA -0.074 nan 4.527 nan 0.000 0.336 178 F C 0.092 175.912 175.800 0.034 0.000 1.178 178 F CA 1.258 59.282 58.000 0.040 0.000 1.301 178 F CB 0.727 39.764 39.000 0.062 0.000 1.175 178 F HN 0.199 8.539 8.300 0.066 0.000 0.593 179 T N 2.462 117.176 114.554 0.265 0.000 2.859 179 T HA 0.374 nan 4.350 nan 0.000 0.281 179 T C -1.919 172.861 174.700 0.134 0.000 1.005 179 T CA -0.454 61.731 62.100 0.142 0.000 1.025 179 T CB 1.475 70.394 68.868 0.084 0.000 0.977 179 T HN 0.380 8.809 8.240 0.314 0.000 0.458 180 Y N 5.591 125.880 120.300 -0.019 0.000 2.419 180 Y HA 0.647 nan 4.550 nan 0.000 0.328 180 Y C -1.375 174.509 175.900 -0.027 0.000 1.162 180 Y CA -1.112 56.964 58.100 -0.041 0.000 1.174 180 Y CB 2.378 40.757 38.460 -0.134 0.000 1.228 180 Y HN -0.034 8.661 8.280 0.141 -0.330 0.473 181 T N 4.996 118.905 114.554 -1.075 0.000 2.952 181 T HA 0.459 nan 4.350 nan 0.000 0.305 181 T C -0.863 173.370 174.700 -0.778 0.000 1.064 181 T CA -1.829 59.896 62.100 -0.624 0.000 1.008 181 T CB 1.859 70.542 68.868 -0.309 0.000 1.078 181 T HN 0.204 7.382 8.240 -1.770 0.000 0.459 182 S N 3.411 118.925 115.700 -0.310 0.000 2.562 182 S HA -0.059 nan 4.470 nan 0.000 0.221 182 S C 0.468 174.764 174.600 -0.507 0.000 0.975 182 S CA 1.176 59.230 58.200 -0.244 0.000 0.918 182 S CB 0.310 63.485 63.200 -0.041 0.000 0.772 182 S HN 0.332 8.538 8.310 -0.173 0.000 0.531 183 E N 3.654 123.658 120.200 -0.326 0.000 2.081 183 E HA -0.167 nan 4.350 nan 0.000 0.270 183 E C -1.083 175.430 176.600 -0.145 0.000 1.180 183 E CA 0.644 56.911 56.400 -0.221 0.000 0.926 183 E CB -0.440 29.208 29.700 -0.088 0.000 1.035 183 E HN -0.669 7.478 8.360 -0.261 0.056 0.418 184 H N 1.937 120.998 119.070 -0.015 0.000 2.380 184 H HA 0.356 nan 4.556 nan 0.000 0.231 184 H C -2.367 173.032 175.328 0.118 0.000 1.415 184 H CA -3.739 52.288 56.048 -0.035 0.000 1.433 184 H CB -0.808 28.723 29.762 -0.385 0.000 1.544 184 H HN -0.504 7.541 8.280 -0.392 0.000 0.503 185 P HA 0.011 nan 4.420 nan 0.000 0.272 185 P C -0.411 177.120 177.300 0.385 0.000 1.230 185 P CA -0.725 62.553 63.100 0.297 0.000 0.788 185 P CB 0.528 32.331 31.700 0.173 0.000 0.949 186 E N -0.184 120.155 120.200 0.233 0.000 2.452 186 E HA -0.271 nan 4.350 nan 0.000 0.261 186 E C -0.151 176.494 176.600 0.075 0.000 0.987 186 E CA 1.201 57.660 56.400 0.100 0.000 0.926 186 E CB 0.392 30.041 29.700 -0.083 0.000 0.934 186 E HN 0.223 8.676 8.360 0.154 0.000 0.452 187 G N 2.380 111.185 108.800 0.008 0.000 2.373 187 G HA2 -0.118 nan 3.960 nan 0.000 0.250 187 G HA3 -0.118 nan 3.960 nan 0.000 0.250 187 G C -2.974 171.788 174.900 -0.231 0.000 1.304 187 G CA -0.140 44.909 45.100 -0.084 0.000 0.948 187 G HN 0.214 8.495 8.290 -0.016 0.000 0.474 188 F N -0.349 119.552 119.950 -0.083 0.000 2.480 188 F HA 0.752 nan 4.527 nan 0.000 0.329 188 F C -0.974 174.649 175.800 -0.295 0.000 1.091 188 F CA -0.514 57.467 58.000 -0.032 0.000 0.972 188 F CB 3.054 42.057 39.000 0.005 0.000 1.150 188 F HN -0.081 8.259 8.300 0.067 0.000 0.467 189 Y N -0.046 120.448 120.300 0.324 0.000 2.686 189 Y HA 0.310 nan 4.550 nan 0.000 0.330 189 Y C -1.153 174.891 175.900 0.240 0.000 1.082 189 Y CA -1.529 56.714 58.100 0.237 0.000 1.158 189 Y CB 3.723 42.311 38.460 0.212 0.000 1.333 189 Y HN 0.951 9.441 8.280 0.532 0.109 0.519 190 N N -1.415 117.506 118.700 0.369 0.000 2.319 190 N HA 0.712 nan 4.740 nan 0.000 0.305 190 N C -2.105 173.645 175.510 0.400 0.000 1.103 190 N CA -0.321 52.922 53.050 0.321 0.000 0.815 190 N CB 3.319 41.934 38.487 0.213 0.000 1.288 190 N HN 0.548 9.171 8.380 0.406 0.000 0.493 191 W N 1.066 122.432 121.300 0.110 0.000 2.989 191 W HA 0.416 nan 4.660 nan 0.000 0.344 191 W C -0.545 176.017 176.519 0.072 0.000 1.233 191 W CA -0.573 56.826 57.345 0.090 0.000 1.187 191 W CB 0.507 30.035 29.460 0.113 0.000 1.443 191 W HN 0.575 9.051 8.180 0.493 0.000 0.573 192 H N 3.619 122.477 119.070 -0.353 0.000 2.362 192 H HA -0.469 nan 4.556 nan 0.000 0.294 192 H C -0.111 174.709 175.328 -0.846 0.000 1.113 192 H CA 3.086 58.734 56.048 -0.667 0.000 1.253 192 H CB -0.030 29.199 29.762 -0.889 0.000 1.363 192 H HN 0.717 9.016 8.280 0.032 0.000 0.494 193 H N -5.142 113.271 119.070 -1.095 0.000 2.539 193 H HA 0.012 nan 4.556 nan 0.000 0.267 193 H C -0.136 175.109 175.328 -0.138 0.000 0.982 193 H CA 0.694 56.387 56.048 -0.591 0.000 1.146 193 H CB 0.382 29.856 29.762 -0.480 0.000 1.382 193 H HN -0.108 6.848 8.280 -2.171 0.022 0.577 194 G N -2.063 106.797 108.800 0.099 0.000 2.233 194 G HA2 -0.168 nan 3.960 nan 0.000 0.162 194 G HA3 -0.168 nan 3.960 nan 0.000 0.162 194 G C -2.887 172.257 174.900 0.407 0.000 1.327 194 G CA -0.405 44.829 45.100 0.223 0.000 1.187 194 G HN -0.244 7.892 8.290 0.011 0.161 0.479 195 A N 0.804 123.829 122.820 0.342 0.000 2.304 195 A HA 0.684 nan 4.320 nan 0.000 0.301 195 A C -0.542 177.294 177.584 0.420 0.000 1.132 195 A CA -1.102 51.152 52.037 0.361 0.000 0.819 195 A CB 1.027 20.159 19.000 0.220 0.000 1.094 195 A HN 0.027 8.339 8.150 0.269 0.000 0.492 196 V N 1.319 121.484 119.914 0.419 0.000 2.483 196 V HA 0.263 nan 4.120 nan 0.000 0.297 196 V C -1.640 174.684 176.094 0.384 0.000 1.027 196 V CA -0.876 61.593 62.300 0.282 0.000 0.855 196 V CB 2.182 34.052 31.823 0.079 0.000 0.995 196 V HN 0.382 8.749 8.190 0.468 0.105 0.424 197 Q N 7.026 126.940 119.800 0.190 0.000 2.243 197 Q HA 0.546 nan 4.340 nan 0.000 0.252 197 Q C -2.090 173.872 176.000 -0.063 0.000 0.909 197 Q CA -1.266 54.387 55.803 -0.249 0.000 0.922 197 Q CB 3.115 31.591 28.738 -0.436 0.000 1.215 197 Q HN 0.698 9.085 8.270 0.194 0.000 0.427 198 Y N 8.998 129.133 120.300 -0.276 0.000 2.345 198 Y HA 0.462 nan 4.550 nan 0.000 0.331 198 Y C -2.572 173.108 175.900 -0.367 0.000 0.959 198 Y CA -1.965 55.858 58.100 -0.462 0.000 1.204 198 Y CB 1.700 39.828 38.460 -0.554 0.000 1.135 198 Y HN 1.071 9.153 8.280 -0.153 0.106 0.477 199 S N 6.511 121.715 115.700 -0.826 0.000 2.566 199 S HA 0.321 nan 4.470 nan 0.000 0.273 199 S C -0.278 173.964 174.600 -0.597 0.000 1.157 199 S CA -0.398 57.425 58.200 -0.629 0.000 0.938 199 S CB 1.727 64.704 63.200 -0.372 0.000 1.087 199 S HN 0.491 8.340 8.310 -0.768 0.000 0.474 200 G N 7.814 116.310 108.800 -0.507 0.000 2.323 200 G HA2 -0.399 nan 3.960 nan 0.000 0.292 200 G HA3 -0.399 nan 3.960 nan 0.000 0.292 200 G C -0.214 174.462 174.900 -0.374 0.000 1.040 200 G CA 0.910 45.798 45.100 -0.353 0.000 0.942 200 G HN 0.758 9.092 8.290 -0.478 -0.332 0.506 201 G N -2.787 105.681 108.800 -0.555 0.000 2.155 201 G HA2 -0.517 nan 3.960 nan 0.000 0.257 201 G HA3 -0.517 nan 3.960 nan 0.000 0.257 201 G C -0.810 173.930 174.900 -0.267 0.000 0.983 201 G CA 0.134 45.028 45.100 -0.343 0.000 0.676 201 G HN 0.287 8.092 8.290 -0.809 0.000 0.528 202 R N -0.968 119.264 120.500 -0.446 0.000 2.575 202 R HA 0.298 nan 4.340 nan 0.000 0.293 202 R C -1.520 174.648 176.300 -0.220 0.000 0.983 202 R CA -1.600 54.368 56.100 -0.220 0.000 0.887 202 R CB 2.758 32.960 30.300 -0.164 0.000 1.184 202 R HN -0.659 7.027 8.270 -0.688 0.171 0.445 203 F N 3.322 123.293 119.950 0.035 0.000 2.411 203 F HA 0.507 nan 4.527 nan 0.000 0.350 203 F C -0.803 174.956 175.800 -0.069 0.000 1.114 203 F CA -0.035 57.970 58.000 0.008 0.000 1.135 203 F CB 1.126 40.070 39.000 -0.093 0.000 1.120 203 F HN 0.597 9.030 8.300 0.221 0.000 0.495 204 T N 1.044 115.661 114.554 0.105 0.000 2.906 204 T HA 0.941 nan 4.350 nan 0.000 0.295 204 T C -1.716 173.039 174.700 0.091 0.000 1.061 204 T CA -2.065 60.072 62.100 0.062 0.000 1.000 204 T CB 2.564 71.450 68.868 0.029 0.000 1.103 204 T HN 0.822 9.128 8.240 0.109 0.000 0.486 205 I N -5.786 114.849 120.570 0.108 0.000 3.174 205 I HA 0.869 nan 4.170 nan 0.000 0.313 205 I C -2.768 173.454 176.117 0.175 0.000 1.155 205 I CA -3.773 57.627 61.300 0.167 0.000 0.977 205 I CB 2.014 40.127 38.000 0.189 0.000 1.248 205 I HN 0.534 8.806 8.210 0.104 0.000 0.453 206 P HA 0.081 nan 4.420 nan 0.000 0.272 206 P C -1.492 175.888 177.300 0.133 0.000 1.223 206 P CA -0.337 62.850 63.100 0.145 0.000 0.784 206 P CB 0.353 32.134 31.700 0.135 0.000 0.923 207 R N 3.441 124.003 120.500 0.103 0.000 2.679 207 R HA -0.312 nan 4.340 nan 0.000 0.268 207 R C 1.148 177.490 176.300 0.071 0.000 1.044 207 R CA 1.062 57.217 56.100 0.091 0.000 1.105 207 R CB 0.219 30.561 30.300 0.070 0.000 0.989 207 R HN 0.309 8.634 8.270 0.092 0.000 0.447 208 G N 2.929 111.763 108.800 0.056 0.000 2.162 208 G HA2 -0.486 nan 3.960 nan 0.000 0.260 208 G HA3 -0.486 nan 3.960 nan 0.000 0.260 208 G C -0.694 174.193 174.900 -0.022 0.000 0.976 208 G CA 0.469 45.578 45.100 0.014 0.000 0.655 208 G HN 0.678 9.012 8.290 0.073 0.000 0.533 209 V N -0.583 119.327 119.914 -0.007 0.000 2.490 209 V HA 0.194 nan 4.120 nan 0.000 0.238 209 V C 0.685 176.615 176.094 -0.272 0.000 1.056 209 V CA 1.848 64.106 62.300 -0.071 0.000 1.075 209 V CB 0.744 32.629 31.823 0.103 0.000 0.746 209 V HN -0.460 7.710 8.190 0.049 0.050 0.479 210 G N -1.718 106.984 108.800 -0.165 0.000 2.537 210 G HA2 0.106 nan 3.960 nan 0.000 0.273 210 G HA3 0.106 nan 3.960 nan 0.000 0.273 210 G C -1.620 172.646 174.900 -1.058 0.000 1.189 210 G CA -0.595 44.176 45.100 -0.550 0.000 0.881 210 G HN -0.138 8.171 8.290 0.032 0.000 0.535 211 G N -1.799 106.080 108.800 -1.535 0.000 2.430 211 G HA2 0.106 nan 3.960 nan 0.000 0.300 211 G HA3 0.106 nan 3.960 nan 0.000 0.300 211 G C -2.236 172.105 174.900 -0.931 0.000 1.330 211 G CA -0.379 43.950 45.100 -1.284 0.000 0.813 211 G HN -0.216 7.510 8.290 -1.359 -0.252 0.487 212 R N 0.663 120.916 120.500 -0.411 0.000 2.486 212 R HA -0.315 nan 4.340 nan 0.000 0.303 212 R C 0.420 176.729 176.300 0.016 0.000 0.958 212 R CA 2.532 58.617 56.100 -0.026 0.000 1.077 212 R CB -0.273 30.059 30.300 0.054 0.000 0.921 212 R HN 0.508 8.578 8.270 -0.332 0.000 0.406 213 G N 4.889 113.776 108.800 0.145 0.000 2.428 213 G HA2 -0.281 nan 3.960 nan 0.000 0.199 213 G HA3 -0.281 nan 3.960 nan 0.000 0.199 213 G C -0.034 175.050 174.900 0.308 0.000 1.005 213 G CA 0.021 45.212 45.100 0.151 0.000 0.671 213 G HN 0.542 8.856 8.290 0.256 0.129 0.485 214 D N 1.627 122.209 120.400 0.303 0.000 2.363 214 D HA -0.022 nan 4.640 nan 0.000 0.226 214 D C -0.309 176.329 176.300 0.563 0.000 1.020 214 D CA 1.274 55.525 54.000 0.418 0.000 0.892 214 D CB -0.239 40.816 40.800 0.424 0.000 0.900 214 D HN 0.066 8.471 8.370 0.179 0.072 0.531 215 S N -3.263 112.764 115.700 0.544 0.000 2.572 215 S HA -0.036 nan 4.470 nan 0.000 0.279 215 S C 1.026 175.846 174.600 0.366 0.000 1.341 215 S CA 1.160 59.624 58.200 0.440 0.000 1.043 215 S CB 0.600 64.035 63.200 0.391 0.000 0.887 215 S HN -0.589 7.980 8.310 0.515 0.049 0.516 216 G N 4.653 113.621 108.800 0.280 0.000 2.213 216 G HA2 -0.463 nan 3.960 nan 0.000 0.236 216 G HA3 -0.463 nan 3.960 nan 0.000 0.236 216 G C -0.832 174.205 174.900 0.228 0.000 0.991 216 G CA -0.011 45.243 45.100 0.257 0.000 0.629 216 G HN 0.981 9.421 8.290 0.251 0.000 0.517 217 R N 1.273 121.897 120.500 0.207 0.000 2.438 217 R HA 0.317 nan 4.340 nan 0.000 0.287 217 R C -2.301 174.090 176.300 0.152 0.000 1.077 217 R CA -1.835 54.338 56.100 0.122 0.000 1.034 217 R CB 0.331 30.735 30.300 0.172 0.000 0.993 217 R HN -0.698 7.663 8.270 0.287 0.082 0.459 218 P HA 0.575 nan 4.420 nan 0.000 0.282 218 P C -1.540 175.778 177.300 0.030 0.000 1.259 218 P CA -0.996 62.079 63.100 -0.042 0.000 0.826 218 P CB 1.337 32.857 31.700 -0.301 0.000 1.064 219 I N -0.243 120.284 120.570 -0.072 0.000 2.404 219 I HA 0.476 nan 4.170 nan 0.000 0.293 219 I C -0.879 175.214 176.117 -0.041 0.000 0.992 219 I CA -1.016 60.247 61.300 -0.063 0.000 1.149 219 I CB 2.529 40.316 38.000 -0.354 0.000 1.315 219 I HN 0.506 8.638 8.210 -0.130 0.000 0.446 220 M N 5.594 125.251 119.600 0.096 0.000 2.530 220 M HA 0.653 nan 4.480 nan 0.000 0.307 220 M C -1.670 174.799 176.300 0.280 0.000 1.161 220 M CA -1.370 53.997 55.300 0.113 0.000 0.903 220 M CB 3.813 36.454 32.600 0.070 0.000 1.711 220 M HN 1.003 9.288 8.290 0.179 0.112 0.451 221 D N 1.607 122.167 120.400 0.267 0.000 2.447 221 D HA 0.059 nan 4.640 nan 0.000 0.265 221 D C 1.047 177.420 176.300 0.121 0.000 1.250 221 D CA -0.741 53.418 54.000 0.265 0.000 1.046 221 D CB 0.498 41.449 40.800 0.251 0.000 1.095 221 D HN 0.566 9.037 8.370 0.167 0.000 0.555 222 N N -1.664 117.069 118.700 0.055 0.000 2.459 222 N HA -0.112 nan 4.740 nan 0.000 0.181 222 N C 0.771 176.312 175.510 0.051 0.000 1.046 222 N CA 2.320 55.396 53.050 0.044 0.000 0.904 222 N CB -0.384 38.112 38.487 0.015 0.000 0.964 222 N HN 0.287 8.681 8.380 0.023 0.000 0.444 223 S N -1.830 113.903 115.700 0.055 0.000 2.603 223 S HA 0.037 nan 4.470 nan 0.000 0.220 223 S C 0.453 175.097 174.600 0.072 0.000 0.967 223 S CA 0.441 58.673 58.200 0.052 0.000 0.920 223 S CB 0.558 63.783 63.200 0.041 0.000 0.773 223 S HN -0.440 8.025 8.310 0.058 -0.120 0.529 224 G N 0.844 109.699 108.800 0.091 0.000 2.176 224 G HA2 -0.438 nan 3.960 nan 0.000 0.253 224 G HA3 -0.438 nan 3.960 nan 0.000 0.253 224 G C -0.805 174.176 174.900 0.135 0.000 0.979 224 G CA 0.078 45.255 45.100 0.128 0.000 0.641 224 G HN -0.279 7.929 8.290 0.090 0.135 0.530 225 R N -0.040 120.509 120.500 0.082 0.000 2.441 225 R HA 0.147 nan 4.340 nan 0.000 0.284 225 R C -0.497 175.787 176.300 -0.026 0.000 1.070 225 R CA -0.366 55.757 56.100 0.039 0.000 1.047 225 R CB 1.042 31.338 30.300 -0.007 0.000 1.016 225 R HN -0.528 7.963 8.270 0.074 -0.177 0.477 226 V N 3.429 123.301 119.914 -0.070 0.000 2.488 226 V HA 0.258 nan 4.120 nan 0.000 0.277 226 V C 0.338 176.334 176.094 -0.164 0.000 1.046 226 V CA 1.573 63.817 62.300 -0.094 0.000 0.986 226 V CB -0.518 31.280 31.823 -0.043 0.000 0.989 226 V HN 0.357 8.539 8.190 -0.013 0.000 0.475 227 V N 0.678 120.511 119.914 -0.135 0.000 3.621 227 V HA 0.582 nan 4.120 nan 0.000 0.263 227 V C -1.266 174.872 176.094 0.074 0.000 1.272 227 V CA -0.306 61.886 62.300 -0.180 0.000 1.080 227 V CB 1.252 32.946 31.823 -0.215 0.000 0.816 227 V HN 0.792 8.912 8.190 -0.116 0.000 0.451 228 A N -1.529 121.273 122.820 -0.029 0.000 2.597 228 A HA 0.622 nan 4.320 nan 0.000 0.292 228 A C -3.176 174.332 177.584 -0.127 0.000 1.057 228 A CA 0.230 52.184 52.037 -0.139 0.000 0.674 228 A CB 2.850 21.450 19.000 -0.667 0.000 1.278 228 A HN -0.683 7.418 8.150 -0.082 0.000 0.416 229 I N -0.232 120.281 120.570 -0.094 0.000 2.433 229 I HA 0.562 nan 4.170 nan 0.000 0.292 229 I C -0.718 175.358 176.117 -0.069 0.000 1.001 229 I CA -1.501 59.783 61.300 -0.027 0.000 1.119 229 I CB 2.702 40.743 38.000 0.068 0.000 1.289 229 I HN 0.033 8.169 8.210 -0.123 0.000 0.438 230 V N 6.297 126.207 119.914 -0.006 0.000 2.614 230 V HA 0.237 nan 4.120 nan 0.000 0.291 230 V C -0.285 175.864 176.094 0.091 0.000 1.049 230 V CA 1.001 63.306 62.300 0.008 0.000 1.038 230 V CB -0.474 31.433 31.823 0.140 0.000 0.980 230 V HN 0.592 8.816 8.190 0.057 0.000 0.481 231 L N 3.294 124.520 121.223 0.006 0.000 2.653 231 L HA 0.492 nan 4.340 nan 0.000 0.230 231 L C -0.202 176.648 176.870 -0.032 0.000 1.055 231 L CA 0.354 55.244 54.840 0.084 0.000 0.880 231 L CB 1.688 43.760 42.059 0.021 0.000 1.195 231 L HN 0.799 8.965 8.230 -0.106 0.000 0.492 232 G N -5.474 103.083 108.800 -0.406 0.000 2.335 232 G HA2 0.205 nan 3.960 nan 0.000 0.291 232 G HA3 0.205 nan 3.960 nan 0.000 0.291 232 G C -2.494 171.517 174.900 -1.481 0.000 1.261 232 G CA 0.586 45.016 45.100 -1.116 0.000 0.871 232 G HN -0.741 7.316 8.290 -0.388 0.000 0.491 233 G N -3.151 104.723 108.800 -1.543 0.000 2.559 233 G HA2 0.804 nan 3.960 nan 0.000 0.291 233 G HA3 0.804 nan 3.960 nan 0.000 0.291 233 G C -3.444 171.273 174.900 -0.306 0.000 1.424 233 G CA 0.017 44.629 45.100 -0.813 0.000 0.786 233 G HN -0.181 7.213 8.290 -1.493 0.000 0.485 234 A N -1.823 120.929 122.820 -0.114 0.000 2.455 234 A HA 0.506 nan 4.320 nan 0.000 0.300 234 A C -2.546 175.059 177.584 0.034 0.000 1.040 234 A CA -1.019 51.008 52.037 -0.018 0.000 0.697 234 A CB 3.314 22.284 19.000 -0.051 0.000 1.265 234 A HN 0.830 8.804 8.150 -0.115 0.107 0.407 235 D N 2.051 122.490 120.400 0.064 0.000 2.383 235 D HA 0.015 nan 4.640 nan 0.000 0.252 235 D C -0.740 175.580 176.300 0.033 0.000 1.166 235 D CA 0.876 54.915 54.000 0.064 0.000 0.879 235 D CB 0.285 41.127 40.800 0.070 0.000 1.164 235 D HN 0.254 8.665 8.370 0.068 0.000 0.462 236 E N 2.556 122.773 120.200 0.028 0.000 2.274 236 E HA 0.174 nan 4.350 nan 0.000 0.269 236 E C -0.093 176.516 176.600 0.014 0.000 0.891 236 E CA -0.570 55.837 56.400 0.011 0.000 0.784 236 E CB 2.621 32.319 29.700 -0.004 0.000 1.225 236 E HN 0.168 8.443 8.360 0.039 0.108 0.412 237 G N 5.531 114.337 108.800 0.011 0.000 2.556 237 G HA2 -0.389 nan 3.960 nan 0.000 0.283 237 G HA3 -0.389 nan 3.960 nan 0.000 0.283 237 G C 0.158 175.072 174.900 0.022 0.000 1.177 237 G CA 1.370 46.478 45.100 0.012 0.000 0.978 237 G HN 0.088 8.383 8.290 0.008 0.000 0.554 238 T N 0.774 115.344 114.554 0.027 0.000 3.086 238 T HA 0.140 nan 4.350 nan 0.000 0.250 238 T C 0.452 175.181 174.700 0.049 0.000 1.074 238 T CA -0.119 62.003 62.100 0.035 0.000 0.988 238 T CB -0.541 68.347 68.868 0.033 0.000 0.988 238 T HN 0.234 8.488 8.240 0.024 0.000 0.530 239 R N 0.633 121.164 120.500 0.051 0.000 3.112 239 R HA 0.637 nan 4.340 nan 0.000 0.227 239 R C -0.957 175.388 176.300 0.076 0.000 1.519 239 R CA -1.569 54.572 56.100 0.070 0.000 1.051 239 R CB 2.633 32.974 30.300 0.069 0.000 1.652 239 R HN -0.583 7.649 8.270 0.040 0.061 0.517 240 T N 1.284 115.896 114.554 0.098 0.000 2.809 240 T HA 0.602 nan 4.350 nan 0.000 0.284 240 T C -1.699 173.045 174.700 0.074 0.000 0.992 240 T CA -0.201 61.967 62.100 0.113 0.000 0.957 240 T CB 1.356 70.350 68.868 0.210 0.000 0.942 240 T HN 0.147 8.451 8.240 0.108 0.000 0.439 241 A N 6.860 129.695 122.820 0.025 0.000 2.331 241 A HA 0.925 nan 4.320 nan 0.000 0.283 241 A C -1.876 175.664 177.584 -0.072 0.000 1.142 241 A CA -1.756 50.273 52.037 -0.012 0.000 0.812 241 A CB 1.295 20.279 19.000 -0.027 0.000 1.074 241 A HN 1.227 9.390 8.150 0.022 0.000 0.497 242 L N 2.186 123.362 121.223 -0.079 0.000 2.307 242 L HA 0.398 nan 4.340 nan 0.000 0.282 242 L C -0.682 176.083 176.870 -0.175 0.000 1.051 242 L CA -1.249 53.475 54.840 -0.194 0.000 0.804 242 L CB 0.894 42.830 42.059 -0.204 0.000 1.197 242 L HN 0.543 8.767 8.230 -0.010 0.000 0.431 243 S N 2.724 118.262 115.700 -0.270 0.000 2.489 243 S HA 0.371 nan 4.470 nan 0.000 0.277 243 S C -1.181 173.310 174.600 -0.181 0.000 1.230 243 S CA -0.315 57.766 58.200 -0.199 0.000 1.053 243 S CB 0.386 63.446 63.200 -0.232 0.000 0.955 243 S HN 0.516 8.451 8.310 -0.411 0.127 0.488 244 V N 0.858 120.689 119.914 -0.138 0.000 3.159 244 V HA 0.931 nan 4.120 nan 0.000 0.308 244 V C -2.085 173.910 176.094 -0.165 0.000 1.190 244 V CA -2.276 59.924 62.300 -0.168 0.000 1.037 244 V CB 3.979 35.647 31.823 -0.258 0.000 1.060 244 V HN 0.619 8.747 8.190 -0.103 0.000 0.437 245 V N 1.404 121.190 119.914 -0.214 0.000 2.513 245 V HA 0.782 nan 4.120 nan 0.000 0.299 245 V C -1.126 174.700 176.094 -0.448 0.000 1.035 245 V CA -1.424 60.659 62.300 -0.361 0.000 0.889 245 V CB 1.746 33.330 31.823 -0.398 0.000 0.988 245 V HN 0.373 8.448 8.190 -0.193 0.000 0.440 246 T N 1.143 115.350 114.554 -0.579 0.000 2.812 246 T HA 0.747 nan 4.350 nan 0.000 0.294 246 T C -2.040 172.275 174.700 -0.641 0.000 1.159 246 T CA -1.558 60.360 62.100 -0.303 0.000 1.008 246 T CB 3.433 72.332 68.868 0.052 0.000 1.289 246 T HN 0.666 8.525 8.240 -0.636 0.000 0.514 247 W N -0.292 121.005 121.300 -0.006 0.000 2.839 247 W HA 0.459 nan 4.660 nan 0.000 0.334 247 W C -1.136 175.439 176.519 0.094 0.000 1.064 247 W CA -0.908 56.393 57.345 -0.073 0.000 1.236 247 W CB 3.412 32.719 29.460 -0.256 0.000 1.405 247 W HN 0.088 8.610 8.180 0.570 0.000 0.478 248 N N 1.850 120.659 118.700 0.182 0.000 2.366 248 N HA 0.228 nan 4.740 nan 0.000 0.277 248 N C 0.976 176.548 175.510 0.104 0.000 1.275 248 N CA -1.191 51.930 53.050 0.118 0.000 0.964 248 N CB 1.261 39.789 38.487 0.070 0.000 1.167 248 N HN 0.407 8.854 8.380 0.112 0.000 0.568 249 S N -2.193 113.533 115.700 0.044 0.000 2.469 249 S HA -0.173 nan 4.470 nan 0.000 0.238 249 S C 0.293 174.916 174.600 0.038 0.000 0.998 249 S CA 3.174 61.392 58.200 0.029 0.000 0.957 249 S CB -0.370 62.833 63.200 0.004 0.000 0.764 249 S HN 0.370 8.696 8.310 0.027 0.000 0.514 250 K N -0.711 119.716 120.400 0.045 0.000 2.417 250 K HA 0.056 nan 4.320 nan 0.000 0.196 250 K C 0.653 177.283 176.600 0.049 0.000 1.023 250 K CA -0.817 55.493 56.287 0.038 0.000 1.122 250 K CB -1.031 31.488 32.500 0.032 0.000 0.850 250 K HN -0.539 7.691 8.250 0.050 0.050 0.521 251 G N -0.017 108.832 108.800 0.082 0.000 2.155 251 G HA2 -0.339 nan 3.960 nan 0.000 0.257 251 G HA3 -0.339 nan 3.960 nan 0.000 0.257 251 G C -1.121 173.874 174.900 0.158 0.000 0.983 251 G CA 0.556 45.716 45.100 0.099 0.000 0.676 251 G HN -0.015 8.157 8.290 0.098 0.177 0.528 252 K N 0.014 120.481 120.400 0.111 0.000 2.234 252 K HA 0.125 nan 4.320 nan 0.000 0.282 252 K C -0.326 176.216 176.600 -0.098 0.000 1.039 252 K CA -0.940 55.364 56.287 0.028 0.000 0.928 252 K CB 1.041 33.540 32.500 -0.002 0.000 1.039 252 K HN -0.430 7.825 8.250 0.094 0.052 0.470 253 T N 6.249 120.598 114.554 -0.341 0.000 2.884 253 T HA 0.183 nan 4.350 nan 0.000 0.298 253 T C -0.339 173.847 174.700 -0.857 0.000 0.998 253 T CA 1.046 62.556 62.100 -0.983 0.000 1.124 253 T CB -0.035 68.069 68.868 -1.274 0.000 0.931 253 T HN 0.262 8.347 8.240 -0.257 0.000 0.531 254 I N 6.241 126.375 120.570 -0.726 0.000 2.499 254 I HA 0.239 nan 4.170 nan 0.000 0.288 254 I C -2.055 173.902 176.117 -0.267 0.000 1.048 254 I CA -0.641 60.455 61.300 -0.340 0.000 1.062 254 I CB 4.339 42.233 38.000 -0.176 0.000 1.238 254 I HN 0.985 8.548 8.210 -0.905 0.105 0.426 255 K N 6.598 126.978 120.400 -0.034 0.000 2.265 255 K HA 0.473 nan 4.320 nan 0.000 0.267 255 K C -0.870 175.715 176.600 -0.024 0.000 0.994 255 K CA -1.112 55.166 56.287 -0.015 0.000 0.860 255 K CB 1.623 34.187 32.500 0.106 0.000 1.099 255 K HN 0.241 8.548 8.250 0.095 0.000 0.448 256 T N 10.131 124.655 114.554 -0.050 0.000 2.786 256 T HA 0.340 nan 4.350 nan 0.000 0.283 256 T C -1.700 172.969 174.700 -0.051 0.000 0.992 256 T CA -0.480 61.599 62.100 -0.034 0.000 0.954 256 T CB 1.802 70.663 68.868 -0.010 0.000 0.934 256 T HN 0.615 8.810 8.240 -0.074 0.000 0.440 257 T N 8.471 122.993 114.554 -0.053 0.000 2.890 257 T HA 0.524 nan 4.350 nan 0.000 0.295 257 T C -2.514 172.143 174.700 -0.072 0.000 0.993 257 T CA -2.054 60.000 62.100 -0.077 0.000 0.979 257 T CB 0.868 69.688 68.868 -0.081 0.000 0.967 257 T HN 0.236 8.451 8.240 -0.042 0.000 0.441 258 P HA 0.117 nan 4.420 nan 0.000 0.272 258 P C -1.127 176.132 177.300 -0.068 0.000 1.223 258 P CA -0.721 62.337 63.100 -0.069 0.000 0.784 258 P CB 0.684 32.339 31.700 -0.076 0.000 0.923 259 E N 2.900 123.069 120.200 -0.052 0.000 2.413 259 E HA -0.252 nan 4.350 nan 0.000 0.263 259 E C 0.560 177.133 176.600 -0.045 0.000 1.015 259 E CA 0.943 57.316 56.400 -0.046 0.000 0.916 259 E CB -0.154 29.525 29.700 -0.034 0.000 0.947 259 E HN 0.222 8.554 8.360 -0.046 0.000 0.440 260 G N 4.254 113.027 108.800 -0.045 0.000 2.246 260 G HA2 -0.311 nan 3.960 nan 0.000 0.273 260 G HA3 -0.311 nan 3.960 nan 0.000 0.273 260 G C -0.344 174.523 174.900 -0.054 0.000 1.055 260 G CA 0.228 45.305 45.100 -0.039 0.000 0.851 260 G HN 0.334 8.597 8.290 -0.045 0.000 0.500 261 T N 0.587 115.088 114.554 -0.089 0.000 2.901 261 T HA -0.131 nan 4.350 nan 0.000 0.301 261 T C -0.526 174.090 174.700 -0.141 0.000 1.012 261 T CA 1.031 63.044 62.100 -0.145 0.000 1.135 261 T CB 0.605 69.359 68.868 -0.190 0.000 0.936 261 T HN -0.293 7.896 8.240 -0.086 0.000 0.539 262 E N 6.389 126.499 120.200 -0.150 0.000 2.197 262 E HA 0.228 nan 4.350 nan 0.000 0.281 262 E C -0.969 175.511 176.600 -0.200 0.000 0.995 262 E CA -1.592 54.767 56.400 -0.069 0.000 0.808 262 E CB 2.377 32.154 29.700 0.129 0.000 1.093 262 E HN 0.539 8.692 8.360 -0.175 0.102 0.394 263 E N 4.875 124.984 120.200 -0.151 0.000 2.344 263 E HA -0.091 nan 4.350 nan 0.000 0.270 263 E C -0.458 176.247 176.600 0.175 0.000 1.021 263 E CA 0.519 56.767 56.400 -0.254 0.000 0.887 263 E CB 0.702 30.077 29.700 -0.542 0.000 0.997 263 E HN 0.408 8.706 8.360 -0.102 0.000 0.429 264 W N 0.000 121.377 121.300 0.129 0.000 2.388 264 W HA 0.000 nan 4.660 nan 0.000 0.303 264 W CA 0.000 57.470 57.345 0.209 0.000 1.226 264 W CB 0.000 29.576 29.460 0.193 0.000 1.126 264 W HN 0.000 8.290 8.180 0.183 0.000 0.535