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 1ymp_1_B DATA FIRST_RESID 107 DATA SEQUENCE RATDLDARMH DGTTPLILAA RLALEGMLED LINSHADVNA VDDLGKSALH DATA SEQUENCE WAAAVNNVDA AVVLLKNGAN KDMQNNKEET PLFLAAREGS YETAKVLLDH DATA SEQUENCE FANRDITDHM DRLPRDIAQE RMHHDIVRLL D 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 107 R HA 0.000 nan 4.340 nan 0.000 0.208 107 R C 0.000 176.297 176.300 -0.006 0.000 0.893 107 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 107 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 108 A N -0.833 121.984 122.820 -0.006 0.000 2.382 108 A HA 0.526 4.846 4.320 -0.000 0.000 0.228 108 A C 2.181 179.760 177.584 -0.007 0.000 1.217 108 A CA 1.614 53.647 52.037 -0.007 0.000 0.923 108 A CB 0.266 19.262 19.000 -0.006 0.000 0.979 108 A HN 1.177 nan 8.150 nan 0.000 0.515 109 T N -1.181 113.369 114.554 -0.006 0.000 2.985 109 T HA 0.189 4.539 4.350 -0.000 0.000 0.266 109 T C 1.483 176.179 174.700 -0.007 0.000 1.076 109 T CA 1.783 63.880 62.100 -0.006 0.000 1.135 109 T CB -0.823 68.043 68.868 -0.004 0.000 0.890 109 T HN 0.522 nan 8.240 nan 0.000 0.480 110 D N 0.416 120.811 120.400 -0.008 0.000 2.407 110 D HA 0.385 5.025 4.640 -0.000 0.000 0.234 110 D C 1.803 178.095 176.300 -0.013 0.000 1.029 110 D CA 1.018 55.013 54.000 -0.009 0.000 0.937 110 D CB -1.133 39.662 40.800 -0.009 0.000 0.882 110 D HN 0.693 nan 8.370 nan 0.000 0.531 111 L N -1.209 120.006 121.223 -0.013 0.000 2.627 111 L HA 0.293 4.633 4.340 -0.000 0.000 0.232 111 L C 1.534 178.394 176.870 -0.018 0.000 1.150 111 L CA 0.715 55.544 54.840 -0.017 0.000 0.917 111 L CB -0.528 41.522 42.059 -0.015 0.000 1.104 111 L HN 0.236 nan 8.230 nan 0.000 0.445 112 D N 1.217 121.608 120.400 -0.014 0.000 2.870 112 D HA 0.419 5.059 4.640 -0.000 0.000 0.241 112 D C 0.993 177.282 176.300 -0.018 0.000 1.234 112 D CA 0.692 54.684 54.000 -0.013 0.000 0.844 112 D CB 0.346 41.142 40.800 -0.007 0.000 1.051 112 D HN 0.679 nan 8.370 nan 0.000 0.469 113 A N 0.840 123.645 122.820 -0.026 0.000 2.507 113 A HA 0.259 4.579 4.320 -0.000 0.000 0.235 113 A C 0.595 178.154 177.584 -0.042 0.000 1.070 113 A CA 0.302 52.318 52.037 -0.036 0.000 0.768 113 A CB 0.637 19.611 19.000 -0.042 0.000 1.011 113 A HN 0.298 nan 8.150 nan 0.000 0.502 114 R N 0.550 121.018 120.500 -0.053 0.000 2.795 114 R HA 0.481 4.821 4.340 -0.000 0.000 0.275 114 R C -0.569 175.673 176.300 -0.097 0.000 0.981 114 R CA -0.771 55.295 56.100 -0.058 0.000 0.917 114 R CB 1.816 32.096 30.300 -0.033 0.000 1.202 114 R HN 0.824 nan 8.270 nan 0.000 0.469 115 M N 1.804 121.348 119.600 -0.093 0.000 2.202 115 M HA 0.124 4.604 4.480 -0.000 0.000 0.316 115 M C 1.200 177.448 176.300 -0.087 0.000 1.138 115 M CA -0.211 55.008 55.300 -0.135 0.000 1.151 115 M CB 0.505 33.055 32.600 -0.084 0.000 1.422 115 M HN 0.599 nan 8.290 nan 0.000 0.471 116 H N 0.960 120.021 119.070 -0.015 0.000 2.492 116 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 116 H C 0.780 176.104 175.328 -0.006 0.000 1.095 116 H CA 1.671 57.714 56.048 -0.009 0.000 1.281 116 H CB -0.377 29.379 29.762 -0.009 0.000 1.374 116 H HN 0.592 nan 8.280 nan 0.000 0.545 117 D N -2.064 118.393 120.400 0.096 0.000 2.402 117 D HA 0.154 4.794 4.640 -0.000 0.000 0.216 117 D C 1.659 177.983 176.300 0.041 0.000 1.128 117 D CA 0.502 54.540 54.000 0.063 0.000 0.833 117 D CB 0.230 41.064 40.800 0.056 0.000 0.971 117 D HN 0.308 nan 8.370 nan 0.000 0.503 118 G N 0.066 108.880 108.800 0.022 0.000 2.299 118 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.237 118 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.237 118 G C 0.618 175.520 174.900 0.003 0.000 1.027 118 G CA 0.179 45.288 45.100 0.015 0.000 0.619 118 G HN 0.472 nan 8.290 nan 0.000 0.513 119 T N 2.529 117.078 114.554 -0.008 0.000 2.903 119 T HA 0.395 4.744 4.350 -0.000 0.000 0.299 119 T C 0.923 175.594 174.700 -0.048 0.000 1.041 119 T CA 1.306 63.379 62.100 -0.045 0.000 1.138 119 T CB 0.810 69.616 68.868 -0.103 0.000 1.040 119 T HN 1.344 nan 8.240 nan 0.000 0.524 120 T N 0.625 115.154 114.554 -0.042 0.000 2.927 120 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 120 T C -2.078 172.591 174.700 -0.051 0.000 1.040 120 T CA -2.229 59.848 62.100 -0.038 0.000 1.010 120 T CB 1.553 70.411 68.868 -0.015 0.000 1.177 120 T HN 0.130 nan 8.240 nan 0.000 0.546 121 P HA -0.099 nan 4.420 nan 0.000 0.213 121 P C 1.739 179.014 177.300 -0.041 0.000 1.170 121 P CA 0.510 63.583 63.100 -0.045 0.000 0.902 121 P CB -0.095 31.585 31.700 -0.033 0.000 0.789 122 L N -0.871 120.339 121.223 -0.022 0.000 2.081 122 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 122 L C 2.241 179.107 176.870 -0.007 0.000 1.080 122 L CA 1.730 56.566 54.840 -0.007 0.000 0.754 122 L CB -1.210 40.855 42.059 0.009 0.000 0.893 122 L HN -0.072 nan 8.230 nan 0.000 0.433 123 I N -1.658 118.901 120.570 -0.018 0.000 2.179 123 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 123 I C 2.431 178.458 176.117 -0.149 0.000 1.088 123 I CA 1.166 62.441 61.300 -0.041 0.000 1.357 123 I CB -0.244 37.713 38.000 -0.073 0.000 1.051 123 I HN 0.270 nan 8.210 nan 0.000 0.409 124 L N 0.562 121.690 121.223 -0.158 0.000 1.971 124 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 124 L C 2.898 179.701 176.870 -0.112 0.000 1.072 124 L CA 1.728 56.465 54.840 -0.173 0.000 0.758 124 L CB -0.652 41.331 42.059 -0.126 0.000 0.889 124 L HN 0.276 nan 8.230 nan 0.000 0.433 125 A N -0.260 122.520 122.820 -0.066 0.000 1.903 125 A HA -0.329 3.990 4.320 -0.000 0.000 0.219 125 A C 2.418 179.990 177.584 -0.019 0.000 1.191 125 A CA 2.440 54.455 52.037 -0.036 0.000 0.638 125 A CB -0.954 18.033 19.000 -0.020 0.000 0.823 125 A HN 0.535 nan 8.150 nan 0.000 0.451 126 A N -0.837 121.982 122.820 -0.002 0.000 1.828 126 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 126 A C 2.246 179.856 177.584 0.043 0.000 1.203 126 A CA 1.863 53.926 52.037 0.044 0.000 0.614 126 A CB -0.746 18.316 19.000 0.104 0.000 0.844 126 A HN 0.539 nan 8.150 nan 0.000 0.445 127 R N -0.276 120.227 120.500 0.006 0.000 2.162 127 R HA -0.208 4.131 4.340 -0.000 0.000 0.245 127 R C 1.912 178.196 176.300 -0.027 0.000 1.129 127 R CA 2.316 58.394 56.100 -0.035 0.000 0.940 127 R CB -0.654 29.426 30.300 -0.366 0.000 0.875 127 R HN 0.562 nan 8.270 nan 0.000 0.437 128 L N 0.008 121.193 121.223 -0.063 0.000 2.552 128 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 128 L C 1.026 177.888 176.870 -0.013 0.000 1.146 128 L CA 0.569 55.385 54.840 -0.041 0.000 0.858 128 L CB -0.190 41.835 42.059 -0.057 0.000 0.969 128 L HN 0.464 nan 8.230 nan 0.000 0.451 129 A N 0.573 123.393 122.820 -0.001 0.000 2.971 129 A HA -0.169 4.151 4.320 -0.000 0.000 0.280 129 A C -0.056 177.529 177.584 0.001 0.000 1.430 129 A CA 0.218 52.261 52.037 0.009 0.000 0.749 129 A CB -2.296 16.714 19.000 0.016 0.000 1.038 129 A HN 0.301 nan 8.150 nan 0.000 0.510 130 L N -0.671 120.549 121.223 -0.005 0.000 2.264 130 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 130 L C 1.589 178.457 176.870 -0.003 0.000 1.044 130 L CA 0.218 55.053 54.840 -0.007 0.000 0.807 130 L CB 1.093 43.143 42.059 -0.015 0.000 1.192 130 L HN 0.718 nan 8.230 nan 0.000 0.425 131 E N 2.889 123.089 120.200 -0.001 0.000 2.170 131 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 131 E C 1.850 178.449 176.600 -0.001 0.000 0.981 131 E CA 0.990 57.390 56.400 0.001 0.000 0.830 131 E CB -0.421 29.280 29.700 0.002 0.000 0.775 131 E HN 0.923 nan 8.360 nan 0.000 0.470 132 G N 0.603 109.401 108.800 -0.003 0.000 2.421 132 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 132 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 132 G C 1.942 176.839 174.900 -0.005 0.000 1.171 132 G CA 1.492 46.589 45.100 -0.004 0.000 0.775 132 G HN 0.460 nan 8.290 nan 0.000 0.543 133 M N 0.061 119.656 119.600 -0.007 0.000 2.091 133 M HA 0.031 4.511 4.480 -0.000 0.000 0.259 133 M C 2.673 178.969 176.300 -0.006 0.000 1.076 133 M CA 1.184 56.479 55.300 -0.009 0.000 1.111 133 M CB -1.152 31.440 32.600 -0.014 0.000 1.291 133 M HN 0.091 nan 8.290 nan 0.000 0.417 134 L N 0.434 121.655 121.223 -0.004 0.000 2.119 134 L HA -0.347 3.993 4.340 -0.000 0.000 0.226 134 L C 3.113 179.983 176.870 -0.000 0.000 1.093 134 L CA 2.431 57.271 54.840 -0.000 0.000 0.806 134 L CB -1.578 40.483 42.059 0.003 0.000 0.902 134 L HN 0.584 nan 8.230 nan 0.000 0.444 135 E N 0.039 120.239 120.200 -0.001 0.000 2.006 135 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 135 E C 1.648 178.247 176.600 -0.001 0.000 0.993 135 E CA 1.490 57.890 56.400 -0.000 0.000 0.808 135 E CB -0.920 28.780 29.700 -0.000 0.000 0.764 135 E HN 0.534 nan 8.360 nan 0.000 0.449 136 D N 0.580 120.978 120.400 -0.003 0.000 2.421 136 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 136 D C 2.001 178.299 176.300 -0.003 0.000 1.022 136 D CA 1.991 55.989 54.000 -0.004 0.000 0.871 136 D CB -0.654 40.142 40.800 -0.006 0.000 1.026 136 D HN 0.401 nan 8.370 nan 0.000 0.462 137 L N -0.175 121.046 121.223 -0.004 0.000 2.081 137 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 137 L C 2.911 179.781 176.870 -0.001 0.000 1.080 137 L CA 1.567 56.404 54.840 -0.004 0.000 0.754 137 L CB -0.888 41.168 42.059 -0.005 0.000 0.893 137 L HN 0.176 nan 8.230 nan 0.000 0.433 138 I N -0.045 120.526 120.570 0.001 0.000 2.353 138 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 138 I C 2.608 178.727 176.117 0.002 0.000 1.119 138 I CA 2.194 63.495 61.300 0.002 0.000 1.417 138 I CB -2.109 35.893 38.000 0.003 0.000 1.078 138 I HN 0.464 nan 8.210 nan 0.000 0.421 139 N N 0.016 118.717 118.700 0.001 0.000 2.270 139 N HA -0.151 4.589 4.740 -0.000 0.000 0.181 139 N C 1.983 177.493 175.510 0.001 0.000 1.016 139 N CA 1.399 54.450 53.050 0.001 0.000 0.870 139 N CB -0.792 37.696 38.487 0.001 0.000 0.979 139 N HN 0.629 nan 8.380 nan 0.000 0.431 140 S N -1.432 114.268 115.700 -0.001 0.000 2.603 140 S HA 0.209 4.679 4.470 -0.000 0.000 0.229 140 S C 1.282 175.881 174.600 -0.000 0.000 0.972 140 S CA 1.042 59.241 58.200 -0.001 0.000 0.935 140 S CB -1.076 62.123 63.200 -0.003 0.000 0.769 140 S HN 1.284 nan 8.310 nan 0.000 0.536 141 H N -1.992 117.079 119.070 0.001 0.000 3.022 141 H HA -0.063 4.493 4.556 -0.000 0.000 0.258 141 H C 0.500 175.829 175.328 0.002 0.000 1.212 141 H CA 0.733 56.783 56.048 0.002 0.000 1.126 141 H CB -2.352 27.412 29.762 0.002 0.000 1.267 141 H HN 0.834 nan 8.280 nan 0.000 0.345 142 A N 0.714 123.535 122.820 0.002 0.000 2.520 142 A HA 0.431 4.751 4.320 -0.000 0.000 0.235 142 A C 0.777 178.364 177.584 0.006 0.000 1.065 142 A CA 0.534 52.572 52.037 0.002 0.000 0.764 142 A CB 0.249 19.250 19.000 0.001 0.000 1.002 142 A HN 0.919 nan 8.150 nan 0.000 0.502 143 D N 2.156 122.560 120.400 0.006 0.000 2.426 143 D HA -0.035 4.605 4.640 -0.000 0.000 0.261 143 D C 0.880 177.190 176.300 0.016 0.000 1.245 143 D CA 0.375 54.382 54.000 0.010 0.000 0.917 143 D CB 0.801 41.607 40.800 0.010 0.000 1.123 143 D HN 0.209 nan 8.370 nan 0.000 0.508 144 V N 4.486 124.411 119.914 0.017 0.000 3.510 144 V HA -0.062 4.058 4.120 -0.000 0.000 0.270 144 V C 0.667 176.781 176.094 0.034 0.000 1.201 144 V CA 0.888 63.201 62.300 0.023 0.000 1.166 144 V CB -0.430 31.403 31.823 0.016 0.000 0.825 144 V HN 0.423 nan 8.190 nan 0.000 0.484 145 N N 0.119 118.839 118.700 0.033 0.000 2.194 145 N HA 0.385 5.125 4.740 -0.000 0.000 0.231 145 N C 0.374 175.908 175.510 0.040 0.000 1.247 145 N CA 0.518 53.594 53.050 0.044 0.000 0.884 145 N CB 0.810 39.319 38.487 0.037 0.000 1.146 145 N HN 0.420 nan 8.380 nan 0.000 0.516 146 A N 0.196 123.036 122.820 0.033 0.000 2.504 146 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 146 A C 0.145 177.748 177.584 0.033 0.000 1.100 146 A CA 0.386 52.438 52.037 0.026 0.000 0.786 146 A CB 0.357 19.369 19.000 0.020 0.000 1.050 146 A HN -0.006 nan 8.150 nan 0.000 0.512 147 V N 1.109 121.036 119.914 0.022 0.000 2.971 147 V HA 0.365 4.485 4.120 -0.000 0.000 0.309 147 V C -0.624 175.484 176.094 0.024 0.000 1.130 147 V CA -0.387 61.923 62.300 0.017 0.000 0.964 147 V CB 2.160 33.974 31.823 -0.016 0.000 1.029 147 V HN 1.153 nan 8.190 nan 0.000 0.427 148 D N 1.095 121.526 120.400 0.051 0.000 2.433 148 D HA 0.160 4.800 4.640 -0.000 0.000 0.255 148 D C 0.627 176.946 176.300 0.032 0.000 1.226 148 D CA -0.334 53.703 54.000 0.061 0.000 1.015 148 D CB 0.515 41.394 40.800 0.132 0.000 1.091 148 D HN 0.418 nan 8.370 nan 0.000 0.527 149 D N -0.910 119.512 120.400 0.037 0.000 2.228 149 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 149 D C 1.590 177.890 176.300 -0.000 0.000 0.988 149 D CA 1.024 55.035 54.000 0.019 0.000 0.864 149 D CB -0.166 40.651 40.800 0.028 0.000 0.928 149 D HN 0.389 nan 8.370 nan 0.000 0.469 150 L N -1.290 119.936 121.223 0.005 0.000 2.591 150 L HA 0.239 4.579 4.340 -0.000 0.000 0.228 150 L C 1.466 178.277 176.870 -0.099 0.000 1.133 150 L CA 0.440 55.256 54.840 -0.039 0.000 0.880 150 L CB -0.179 41.864 42.059 -0.025 0.000 1.033 150 L HN 0.145 nan 8.230 nan 0.000 0.450 151 G N 0.055 108.797 108.800 -0.097 0.000 2.141 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.231 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.231 151 G C 0.166 174.882 174.900 -0.308 0.000 0.984 151 G CA 0.251 45.260 45.100 -0.152 0.000 0.660 151 G HN 0.437 nan 8.290 nan 0.000 0.525 152 K N 0.432 120.649 120.400 -0.305 0.000 2.211 152 K HA 0.883 5.203 4.320 -0.000 0.000 0.275 152 K C 0.858 177.341 176.600 -0.196 0.000 1.024 152 K CA 0.518 56.469 56.287 -0.560 0.000 0.887 152 K CB 1.098 33.299 32.500 -0.499 0.000 1.084 152 K HN 1.609 nan 8.250 nan 0.000 0.463 153 S N 0.599 116.209 115.700 -0.150 0.000 2.607 153 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 153 S C 1.637 176.404 174.600 0.278 0.000 1.166 153 S CA 0.194 58.483 58.200 0.149 0.000 1.021 153 S CB 1.012 64.345 63.200 0.222 0.000 1.113 153 S HN 1.231 nan 8.310 nan 0.000 0.531 154 A N -0.336 122.620 122.820 0.227 0.000 1.930 154 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 154 A C 2.068 179.778 177.584 0.210 0.000 1.176 154 A CA 0.957 53.130 52.037 0.227 0.000 0.632 154 A CB -1.038 18.036 19.000 0.125 0.000 0.819 154 A HN 0.720 nan 8.150 nan 0.000 0.445 155 L N -0.511 120.803 121.223 0.152 0.000 2.093 155 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 155 L C 2.178 179.087 176.870 0.066 0.000 1.085 155 L CA 2.192 57.073 54.840 0.069 0.000 0.755 155 L CB -0.930 41.126 42.059 -0.005 0.000 0.904 155 L HN 0.538 nan 8.230 nan 0.000 0.435 156 H N -2.005 117.066 119.070 0.002 0.000 2.265 156 H HA -0.240 4.316 4.556 -0.000 0.000 0.295 156 H C 1.838 177.113 175.328 -0.089 0.000 1.084 156 H CA 2.992 58.987 56.048 -0.088 0.000 1.261 156 H CB -0.639 29.007 29.762 -0.193 0.000 1.360 156 H HN 0.396 nan 8.280 nan 0.000 0.487 157 W N 0.275 121.669 121.300 0.156 0.000 2.364 157 W HA -0.128 4.532 4.660 0.000 0.000 0.281 157 W C 2.607 179.156 176.519 0.051 0.000 1.219 157 W CA 0.993 58.387 57.345 0.081 0.000 1.220 157 W CB -0.041 29.450 29.460 0.051 0.000 1.127 157 W HN 0.224 nan 8.180 nan 0.000 0.556 158 A N -0.270 122.695 122.820 0.242 0.000 2.016 158 A HA 0.130 4.449 4.320 -0.000 0.000 0.217 158 A C 1.968 179.606 177.584 0.089 0.000 1.162 158 A CA 1.470 53.593 52.037 0.142 0.000 0.662 158 A CB -0.924 18.127 19.000 0.085 0.000 0.812 158 A HN 0.142 nan 8.150 nan 0.000 0.450 159 A N 0.293 123.149 122.820 0.060 0.000 1.832 159 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 159 A C 2.522 180.126 177.584 0.034 0.000 1.200 159 A CA 1.939 53.987 52.037 0.018 0.000 0.610 159 A CB -1.292 17.694 19.000 -0.023 0.000 0.842 159 A HN 1.085 nan 8.150 nan 0.000 0.444 160 A N -0.267 122.571 122.820 0.029 0.000 1.958 160 A HA -0.093 4.227 4.320 -0.000 0.000 0.221 160 A C 2.116 179.753 177.584 0.089 0.000 1.178 160 A CA 2.533 54.589 52.037 0.031 0.000 0.642 160 A CB -1.110 17.851 19.000 -0.065 0.000 0.816 160 A HN 1.305 nan 8.150 nan 0.000 0.453 161 V N -4.485 115.510 119.914 0.135 0.000 3.621 161 V HA 0.260 4.380 4.120 -0.000 0.000 0.285 161 V C 0.608 176.748 176.094 0.076 0.000 1.346 161 V CA 0.789 63.163 62.300 0.124 0.000 1.104 161 V CB -1.044 30.875 31.823 0.160 0.000 0.913 161 V HN 0.576 nan 8.190 nan 0.000 0.432 162 N N 2.060 120.797 118.700 0.061 0.000 2.783 162 N HA -0.224 4.516 4.740 -0.000 0.000 0.247 162 N C -0.110 175.427 175.510 0.044 0.000 1.089 162 N CA 0.948 54.024 53.050 0.043 0.000 0.690 162 N CB -2.103 36.406 38.487 0.036 0.000 0.991 162 N HN 0.763 nan 8.380 nan 0.000 0.552 163 N N 0.469 119.199 118.700 0.050 0.000 3.331 163 N HA 0.174 4.914 4.740 -0.000 0.000 0.303 163 N C 1.276 176.803 175.510 0.027 0.000 1.326 163 N CA 0.033 53.108 53.050 0.042 0.000 1.207 163 N CB -0.105 38.413 38.487 0.053 0.000 1.477 163 N HN 0.149 nan 8.380 nan 0.000 0.541 164 V N 1.165 121.093 119.914 0.023 0.000 2.233 164 V HA -0.397 3.723 4.120 -0.000 0.000 0.256 164 V C 1.736 177.833 176.094 0.004 0.000 1.069 164 V CA 2.343 64.650 62.300 0.012 0.000 1.054 164 V CB -0.385 31.450 31.823 0.020 0.000 0.664 164 V HN 0.533 nan 8.190 nan 0.000 0.453 165 D N 0.283 120.689 120.400 0.010 0.000 2.177 165 D HA -0.260 4.379 4.640 -0.000 0.000 0.189 165 D C 2.210 178.509 176.300 -0.000 0.000 1.002 165 D CA 2.094 56.098 54.000 0.007 0.000 0.845 165 D CB -0.663 40.143 40.800 0.010 0.000 0.960 165 D HN 0.515 nan 8.370 nan 0.000 0.447 166 A N 1.615 124.439 122.820 0.006 0.000 1.869 166 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 166 A C 2.459 180.037 177.584 -0.010 0.000 1.203 166 A CA 3.308 55.349 52.037 0.007 0.000 0.638 166 A CB -1.155 17.860 19.000 0.024 0.000 0.831 166 A HN 0.298 nan 8.150 nan 0.000 0.450 167 A N -0.794 122.018 122.820 -0.014 0.000 1.927 167 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 167 A C 2.269 179.790 177.584 -0.105 0.000 1.185 167 A CA 2.338 54.345 52.037 -0.050 0.000 0.639 167 A CB -1.178 17.794 19.000 -0.046 0.000 0.820 167 A HN 0.553 nan 8.150 nan 0.000 0.451 168 V N -0.662 119.205 119.914 -0.079 0.000 2.261 168 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 168 V C 2.548 178.590 176.094 -0.086 0.000 1.047 168 V CA 2.027 64.272 62.300 -0.093 0.000 1.015 168 V CB -1.059 30.753 31.823 -0.019 0.000 0.642 168 V HN 0.382 nan 8.190 nan 0.000 0.446 169 V N -0.188 119.700 119.914 -0.044 0.000 2.233 169 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 169 V C 2.406 178.476 176.094 -0.040 0.000 1.050 169 V CA 2.144 64.427 62.300 -0.029 0.000 1.010 169 V CB -0.638 31.178 31.823 -0.013 0.000 0.637 169 V HN 0.430 nan 8.190 nan 0.000 0.444 170 L N -0.847 120.352 121.223 -0.040 0.000 2.051 170 L HA -0.285 4.055 4.340 -0.000 0.000 0.214 170 L C 2.429 179.262 176.870 -0.062 0.000 1.076 170 L CA 1.782 56.601 54.840 -0.035 0.000 0.758 170 L CB -0.562 41.484 42.059 -0.022 0.000 0.890 170 L HN 0.335 nan 8.230 nan 0.000 0.433 171 L N -0.485 120.662 121.223 -0.127 0.000 2.044 171 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 171 L C 2.654 179.461 176.870 -0.104 0.000 1.075 171 L CA 1.196 55.928 54.840 -0.181 0.000 0.747 171 L CB -0.467 41.321 42.059 -0.452 0.000 0.903 171 L HN 0.214 nan 8.230 nan 0.000 0.435 172 K N 0.183 120.532 120.400 -0.085 0.000 2.218 172 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 172 K C 0.596 177.194 176.600 -0.004 0.000 1.046 172 K CA 1.297 57.575 56.287 -0.015 0.000 0.933 172 K CB 0.047 32.545 32.500 -0.003 0.000 0.728 172 K HN 0.286 nan 8.250 nan 0.000 0.454 173 N N -0.017 118.674 118.700 -0.014 0.000 2.635 173 N HA 0.096 4.836 4.740 -0.000 0.000 0.307 173 N C -0.234 175.276 175.510 -0.000 0.000 1.433 173 N CA 0.654 53.702 53.050 -0.003 0.000 0.973 173 N CB 1.195 39.681 38.487 -0.002 0.000 1.304 173 N HN 0.429 nan 8.380 nan 0.000 0.507 174 G N 0.285 109.086 108.800 0.002 0.000 2.155 174 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 174 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 174 G C 0.400 175.303 174.900 0.005 0.000 0.983 174 G CA 0.254 45.358 45.100 0.007 0.000 0.676 174 G HN 0.629 nan 8.290 nan 0.000 0.528 175 A N -0.066 122.751 122.820 -0.006 0.000 2.498 175 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 175 A C 0.764 178.347 177.584 -0.002 0.000 1.068 175 A CA 0.488 52.524 52.037 -0.002 0.000 0.766 175 A CB 0.267 19.257 19.000 -0.016 0.000 1.003 175 A HN 0.805 nan 8.150 nan 0.000 0.497 176 N N 1.599 120.306 118.700 0.012 0.000 2.448 176 N HA -0.010 4.730 4.740 -0.000 0.000 0.250 176 N C 1.192 176.696 175.510 -0.010 0.000 1.136 176 N CA 0.130 53.188 53.050 0.013 0.000 0.953 176 N CB 0.528 39.033 38.487 0.029 0.000 1.251 176 N HN 0.725 nan 8.380 nan 0.000 0.502 177 K N 1.967 122.355 120.400 -0.020 0.000 2.074 177 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 177 K C -0.002 176.562 176.600 -0.059 0.000 1.048 177 K CA 1.360 57.620 56.287 -0.046 0.000 0.926 177 K CB 0.126 32.618 32.500 -0.014 0.000 0.713 177 K HN 0.285 nan 8.250 nan 0.000 0.444 178 D N 0.819 121.206 120.400 -0.022 0.000 2.395 178 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 178 D C 0.097 176.389 176.300 -0.013 0.000 1.146 178 D CA -0.087 53.901 54.000 -0.020 0.000 0.830 178 D CB 0.110 40.915 40.800 0.008 0.000 0.958 178 D HN 0.325 nan 8.370 nan 0.000 0.501 179 M N 1.177 120.770 119.600 -0.011 0.000 2.252 179 M HA 0.093 4.573 4.480 -0.000 0.000 0.321 179 M C 0.112 176.481 176.300 0.115 0.000 1.070 179 M CA 0.607 55.951 55.300 0.073 0.000 1.143 179 M CB 0.451 33.153 32.600 0.170 0.000 1.498 179 M HN 0.018 nan 8.290 nan 0.000 0.445 180 Q N 3.198 123.075 119.800 0.128 0.000 2.365 180 Q HA 0.461 4.801 4.340 -0.000 0.000 0.269 180 Q C -0.919 175.117 176.000 0.059 0.000 1.061 180 Q CA -0.872 54.999 55.803 0.114 0.000 0.816 180 Q CB 1.230 29.978 28.738 0.016 0.000 1.325 180 Q HN 0.884 nan 8.270 nan 0.000 0.446 181 N N 0.115 118.813 118.700 -0.004 0.000 2.443 181 N HA 0.162 4.902 4.740 -0.000 0.000 0.294 181 N C 0.168 175.600 175.510 -0.131 0.000 1.289 181 N CA -0.273 52.677 53.050 -0.167 0.000 0.966 181 N CB 0.333 38.648 38.487 -0.286 0.000 1.122 181 N HN 0.536 nan 8.380 nan 0.000 0.569 182 N N -0.779 117.833 118.700 -0.148 0.000 2.453 182 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 182 N C 0.166 175.568 175.510 -0.180 0.000 1.041 182 N CA 0.844 53.814 53.050 -0.133 0.000 0.900 182 N CB -0.080 38.337 38.487 -0.118 0.000 0.961 182 N HN 0.580 nan 8.380 nan 0.000 0.443 183 K N 0.472 120.729 120.400 -0.238 0.000 2.397 183 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 183 K C -0.230 176.225 176.600 -0.241 0.000 1.022 183 K CA -0.024 56.045 56.287 -0.364 0.000 1.141 183 K CB 0.650 32.869 32.500 -0.468 0.000 0.857 183 K HN -0.064 nan 8.250 nan 0.000 0.514 184 E N 0.071 120.170 120.200 -0.168 0.000 3.916 184 E HA -0.209 4.141 4.350 -0.000 0.000 0.331 184 E C -0.969 175.514 176.600 -0.195 0.000 0.729 184 E CA 1.070 57.392 56.400 -0.130 0.000 1.222 184 E CB -1.005 28.642 29.700 -0.089 0.000 1.633 184 E HN 0.426 nan 8.360 nan 0.000 0.437 185 E N 1.319 121.342 120.200 -0.295 0.000 2.414 185 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 185 E C 0.566 177.121 176.600 -0.075 0.000 1.000 185 E CA 0.823 56.980 56.400 -0.404 0.000 0.914 185 E CB 0.655 30.098 29.700 -0.429 0.000 0.948 185 E HN 0.280 nan 8.360 nan 0.000 0.444 186 T N -0.207 114.312 114.554 -0.058 0.000 2.910 186 T HA 0.269 4.619 4.350 -0.000 0.000 0.279 186 T C -2.011 172.582 174.700 -0.178 0.000 0.989 186 T CA -2.012 60.032 62.100 -0.093 0.000 0.968 186 T CB 1.318 70.162 68.868 -0.040 0.000 1.135 186 T HN 0.056 nan 8.240 nan 0.000 0.562 187 P HA -0.031 nan 4.420 nan 0.000 0.213 187 P C 1.855 179.113 177.300 -0.071 0.000 1.170 187 P CA 0.432 63.356 63.100 -0.293 0.000 0.898 187 P CB -0.112 31.410 31.700 -0.296 0.000 0.787 188 L N -1.527 119.671 121.223 -0.041 0.000 2.043 188 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 188 L C 2.324 179.240 176.870 0.077 0.000 1.075 188 L CA 1.780 56.626 54.840 0.009 0.000 0.752 188 L CB -1.112 40.954 42.059 0.012 0.000 0.891 188 L HN -0.136 nan 8.230 nan 0.000 0.432 189 F N -0.499 119.425 119.950 -0.044 0.000 2.069 189 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 189 F C 2.109 177.901 175.800 -0.013 0.000 1.113 189 F CA 1.919 59.908 58.000 -0.018 0.000 1.214 189 F CB -0.197 38.798 39.000 -0.009 0.000 0.978 189 F HN -0.007 nan 8.300 nan 0.000 0.474 190 L N 0.245 121.708 121.223 0.399 0.000 2.081 190 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 190 L C 2.829 179.743 176.870 0.073 0.000 1.080 190 L CA 1.241 56.213 54.840 0.221 0.000 0.754 190 L CB -1.339 40.772 42.059 0.086 0.000 0.893 190 L HN 0.336 nan 8.230 nan 0.000 0.433 191 A N -0.097 122.746 122.820 0.038 0.000 1.933 191 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 191 A C 2.481 180.064 177.584 -0.001 0.000 1.175 191 A CA 1.660 53.701 52.037 0.006 0.000 0.628 191 A CB -0.550 18.443 19.000 -0.011 0.000 0.814 191 A HN 0.423 nan 8.150 nan 0.000 0.444 192 A N -0.274 122.524 122.820 -0.035 0.000 1.823 192 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 192 A C 2.135 179.735 177.584 0.026 0.000 1.227 192 A CA 1.832 53.832 52.037 -0.062 0.000 0.616 192 A CB -0.911 17.933 19.000 -0.261 0.000 0.874 192 A HN 0.509 nan 8.150 nan 0.000 0.455 193 R N -0.735 119.686 120.500 -0.132 0.000 2.261 193 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 193 R C 1.508 177.907 176.300 0.166 0.000 1.116 193 R CA 2.339 58.421 56.100 -0.030 0.000 0.942 193 R CB -0.397 29.908 30.300 0.008 0.000 0.932 193 R HN 0.538 nan 8.270 nan 0.000 0.441 194 E N -0.934 119.325 120.200 0.098 0.000 2.502 194 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 194 E C 0.704 177.255 176.600 -0.081 0.000 1.062 194 E CA 0.837 57.276 56.400 0.064 0.000 0.867 194 E CB 0.324 30.048 29.700 0.040 0.000 0.888 194 E HN 0.659 nan 8.360 nan 0.000 0.510 195 G N 1.682 110.371 108.800 -0.185 0.000 2.289 195 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 195 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 195 G C 0.088 174.886 174.900 -0.169 0.000 1.089 195 G CA 0.479 45.294 45.100 -0.474 0.000 0.939 195 G HN 0.142 nan 8.290 nan 0.000 0.499 196 S N 0.064 115.732 115.700 -0.053 0.000 3.700 196 S HA 0.336 4.806 4.470 -0.000 0.000 0.192 196 S C 1.104 175.730 174.600 0.043 0.000 1.430 196 S CA 0.019 58.221 58.200 0.003 0.000 0.999 196 S CB 0.105 63.309 63.200 0.007 0.000 1.411 196 S HN 0.569 nan 8.310 nan 0.000 0.491 197 Y N 3.106 123.371 120.300 -0.058 0.000 1.956 197 Y HA -0.402 4.148 4.550 -0.000 0.000 0.258 197 Y C 1.980 177.868 175.900 -0.020 0.000 1.152 197 Y CA 2.422 60.501 58.100 -0.035 0.000 1.093 197 Y CB -0.390 38.049 38.460 -0.035 0.000 0.945 197 Y HN 0.357 nan 8.280 nan 0.000 0.488 198 E N -0.171 120.161 120.200 0.220 0.000 2.055 198 E HA -0.259 4.091 4.350 -0.000 0.000 0.209 198 E C 2.226 178.791 176.600 -0.059 0.000 1.036 198 E CA 2.650 59.098 56.400 0.079 0.000 0.849 198 E CB -1.023 28.759 29.700 0.136 0.000 0.767 198 E HN 0.575 nan 8.360 nan 0.000 0.461 199 T N 0.565 115.109 114.554 -0.018 0.000 2.607 199 T HA -0.268 4.081 4.350 -0.000 0.000 0.267 199 T C 1.897 176.555 174.700 -0.071 0.000 1.049 199 T CA 1.921 64.001 62.100 -0.033 0.000 1.162 199 T CB -0.753 68.108 68.868 -0.011 0.000 0.863 199 T HN 0.363 nan 8.240 nan 0.000 0.424 200 A N 2.003 124.771 122.820 -0.085 0.000 1.909 200 A HA -0.317 4.003 4.320 -0.000 0.000 0.221 200 A C 2.228 179.728 177.584 -0.139 0.000 1.223 200 A CA 2.355 54.330 52.037 -0.102 0.000 0.658 200 A CB -0.693 18.238 19.000 -0.114 0.000 0.831 200 A HN 0.539 nan 8.150 nan 0.000 0.462 201 K N -0.853 119.404 120.400 -0.238 0.000 1.978 201 K HA -0.118 4.202 4.320 -0.000 0.000 0.214 201 K C 1.936 178.465 176.600 -0.120 0.000 1.049 201 K CA 1.579 57.724 56.287 -0.238 0.000 0.939 201 K CB -0.762 31.532 32.500 -0.344 0.000 0.721 201 K HN 0.308 nan 8.250 nan 0.000 0.441 202 V N 2.341 122.209 119.914 -0.075 0.000 2.277 202 V HA -0.322 3.798 4.120 -0.000 0.000 0.255 202 V C 2.378 178.532 176.094 0.100 0.000 1.074 202 V CA 1.955 64.267 62.300 0.020 0.000 1.058 202 V CB -0.647 31.175 31.823 -0.001 0.000 0.656 202 V HN 0.270 nan 8.190 nan 0.000 0.449 203 L N -1.138 120.086 121.223 0.003 0.000 1.961 203 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 203 L C 2.438 179.312 176.870 0.006 0.000 1.072 203 L CA 1.659 56.499 54.840 0.000 0.000 0.749 203 L CB -0.680 41.356 42.059 -0.038 0.000 0.889 203 L HN 0.250 nan 8.230 nan 0.000 0.432 204 L N -0.323 120.877 121.223 -0.039 0.000 2.081 204 L HA -0.285 4.054 4.340 -0.000 0.000 0.212 204 L C 2.306 179.083 176.870 -0.155 0.000 1.080 204 L CA 1.185 55.995 54.840 -0.050 0.000 0.754 204 L CB -0.747 41.280 42.059 -0.054 0.000 0.893 204 L HN 0.383 nan 8.230 nan 0.000 0.433 205 D N -0.894 119.377 120.400 -0.216 0.000 2.221 205 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 205 D C 1.552 177.311 176.300 -0.902 0.000 0.982 205 D CA 1.227 54.951 54.000 -0.460 0.000 0.857 205 D CB -0.104 40.479 40.800 -0.361 0.000 0.934 205 D HN 0.517 nan 8.370 nan 0.000 0.475 206 H N -0.783 117.992 119.070 -0.492 0.000 2.519 206 H HA 0.080 4.636 4.556 -0.000 0.000 0.289 206 H C 0.059 175.213 175.328 -0.290 0.000 1.040 206 H CA -0.157 55.628 56.048 -0.438 0.000 1.165 206 H CB -0.233 29.421 29.762 -0.181 0.000 1.462 206 H HN 0.128 nan 8.280 nan 0.000 0.555 207 F N -0.131 119.839 119.950 0.032 0.000 3.074 207 F HA -0.244 4.283 4.527 -0.000 0.000 0.287 207 F C 0.966 176.782 175.800 0.027 0.000 0.932 207 F CA -0.054 57.956 58.000 0.017 0.000 0.995 207 F CB -1.911 37.093 39.000 0.007 0.000 0.966 207 F HN 0.236 nan 8.300 nan 0.000 0.721 208 A N 0.751 123.646 122.820 0.125 0.000 2.445 208 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 208 A C 0.684 178.319 177.584 0.085 0.000 1.075 208 A CA -0.175 51.911 52.037 0.082 0.000 0.777 208 A CB 0.252 19.270 19.000 0.030 0.000 1.013 208 A HN 0.421 nan 8.150 nan 0.000 0.493 209 N N 1.414 120.153 118.700 0.066 0.000 2.405 209 N HA -0.011 4.729 4.740 -0.000 0.000 0.260 209 N C 1.059 176.601 175.510 0.053 0.000 1.152 209 N CA -0.158 52.927 53.050 0.058 0.000 0.948 209 N CB 0.531 39.045 38.487 0.046 0.000 1.111 209 N HN 0.707 nan 8.380 nan 0.000 0.485 210 R N 2.530 123.061 120.500 0.053 0.000 2.320 210 R HA 0.082 4.422 4.340 -0.000 0.000 0.211 210 R C -0.803 175.529 176.300 0.053 0.000 0.931 210 R CA 0.236 56.366 56.100 0.050 0.000 1.071 210 R CB 0.195 30.517 30.300 0.038 0.000 1.025 210 R HN 0.348 nan 8.270 nan 0.000 0.495 211 D N 1.083 121.513 120.400 0.050 0.000 2.369 211 D HA 0.208 4.848 4.640 -0.000 0.000 0.211 211 D C 0.326 176.656 176.300 0.051 0.000 1.077 211 D CA 0.032 54.059 54.000 0.045 0.000 0.842 211 D CB 0.566 41.386 40.800 0.033 0.000 0.947 211 D HN 0.259 nan 8.370 nan 0.000 0.509 212 I N 1.560 122.167 120.570 0.060 0.000 2.331 212 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 212 I C 0.898 177.067 176.117 0.086 0.000 0.998 212 I CA -0.279 61.054 61.300 0.055 0.000 1.267 212 I CB 1.526 39.548 38.000 0.037 0.000 1.386 212 I HN -0.187 nan 8.210 nan 0.000 0.476 213 T N 1.316 115.908 114.554 0.064 0.000 2.948 213 T HA 0.412 4.762 4.350 -0.000 0.000 0.285 213 T C -0.183 174.495 174.700 -0.038 0.000 1.019 213 T CA -0.891 61.259 62.100 0.084 0.000 1.013 213 T CB 1.885 70.808 68.868 0.091 0.000 1.117 213 T HN 0.582 nan 8.240 nan 0.000 0.533 214 D N -0.387 119.939 120.400 -0.122 0.000 2.348 214 D HA 0.057 4.696 4.640 -0.000 0.000 0.272 214 D C 1.250 177.560 176.300 0.017 0.000 1.237 214 D CA 0.047 53.931 54.000 -0.194 0.000 1.042 214 D CB -0.575 39.998 40.800 -0.378 0.000 1.117 214 D HN 0.971 nan 8.370 nan 0.000 0.548 215 H N -2.630 116.364 119.070 -0.127 0.000 2.563 215 H HA 0.121 4.677 4.556 0.000 0.000 0.272 215 H C 0.802 176.111 175.328 -0.032 0.000 1.005 215 H CA 0.300 56.308 56.048 -0.067 0.000 1.171 215 H CB -0.091 29.634 29.762 -0.063 0.000 1.351 215 H HN 0.019 nan 8.280 nan 0.000 0.602 216 M N 1.097 120.557 119.600 -0.233 0.000 2.589 216 M HA 0.116 4.595 4.480 -0.000 0.000 0.344 216 M C -0.108 176.151 176.300 -0.067 0.000 1.168 216 M CA 0.000 55.162 55.300 -0.231 0.000 0.956 216 M CB 0.455 32.879 32.600 -0.293 0.000 1.370 216 M HN 0.253 nan 8.290 nan 0.000 0.518 217 D N 1.670 122.058 120.400 -0.020 0.000 2.983 217 D HA -0.178 4.462 4.640 -0.000 0.000 0.225 217 D C 0.121 176.453 176.300 0.053 0.000 1.174 217 D CA 0.893 54.902 54.000 0.015 0.000 0.831 217 D CB -0.449 40.352 40.800 0.003 0.000 1.104 217 D HN 0.463 nan 8.370 nan 0.000 0.421 218 R N 0.074 120.637 120.500 0.105 0.000 2.297 218 R HA 0.499 4.839 4.340 -0.000 0.000 0.308 218 R C 0.884 177.359 176.300 0.291 0.000 1.029 218 R CA -0.549 55.663 56.100 0.186 0.000 0.929 218 R CB 1.311 31.760 30.300 0.249 0.000 1.046 218 R HN 0.082 nan 8.270 nan 0.000 0.461 219 L N 4.217 125.537 121.223 0.163 0.000 2.475 219 L HA 0.174 4.514 4.340 -0.000 0.000 0.253 219 L C -1.362 175.554 176.870 0.076 0.000 1.198 219 L CA -1.788 53.139 54.840 0.144 0.000 0.814 219 L CB 0.820 42.914 42.059 0.060 0.000 1.134 219 L HN 0.362 nan 8.230 nan 0.000 0.478 220 P HA -0.051 nan 4.420 nan 0.000 0.225 220 P C 1.084 178.257 177.300 -0.210 0.000 1.156 220 P CA 0.831 63.818 63.100 -0.188 0.000 0.787 220 P CB 0.111 31.807 31.700 -0.006 0.000 0.802 221 R N -0.116 120.326 120.500 -0.097 0.000 2.161 221 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 221 R C 1.214 177.454 176.300 -0.100 0.000 1.055 221 R CA 1.064 57.117 56.100 -0.077 0.000 0.996 221 R CB -0.367 29.917 30.300 -0.027 0.000 0.901 221 R HN -0.008 nan 8.270 nan 0.000 0.456 222 D N 0.515 120.855 120.400 -0.100 0.000 2.144 222 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 222 D C 1.648 177.856 176.300 -0.153 0.000 0.984 222 D CA 1.298 55.245 54.000 -0.088 0.000 0.834 222 D CB 0.037 40.819 40.800 -0.029 0.000 0.955 222 D HN 0.292 nan 8.370 nan 0.000 0.465 223 I N 0.673 121.076 120.570 -0.279 0.000 2.339 223 I HA 0.023 4.193 4.170 -0.000 0.000 0.245 223 I C 2.391 178.312 176.117 -0.326 0.000 1.096 223 I CA 0.632 61.736 61.300 -0.325 0.000 1.408 223 I CB -0.870 36.804 38.000 -0.545 0.000 1.092 223 I HN -0.143 nan 8.210 nan 0.000 0.423 224 A N 0.426 123.070 122.820 -0.292 0.000 1.986 224 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 224 A C 2.399 179.828 177.584 -0.258 0.000 1.171 224 A CA 2.340 54.251 52.037 -0.211 0.000 0.640 224 A CB -0.790 18.158 19.000 -0.087 0.000 0.811 224 A HN 0.630 nan 8.150 nan 0.000 0.451 225 Q N -0.580 119.104 119.800 -0.193 0.000 2.036 225 Q HA -0.154 4.186 4.340 -0.000 0.000 0.195 225 Q C 2.075 177.965 176.000 -0.185 0.000 0.971 225 Q CA 1.324 57.041 55.803 -0.144 0.000 0.826 225 Q CB -0.332 28.366 28.738 -0.067 0.000 0.896 225 Q HN 0.708 nan 8.270 nan 0.000 0.449 226 E N 0.065 120.164 120.200 -0.167 0.000 2.233 226 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 226 E C 1.540 178.017 176.600 -0.206 0.000 1.004 226 E CA 1.074 57.386 56.400 -0.145 0.000 0.819 226 E CB 0.123 29.754 29.700 -0.115 0.000 0.738 226 E HN 0.268 nan 8.360 nan 0.000 0.478 227 R N -0.727 119.557 120.500 -0.361 0.000 2.334 227 R HA 0.192 4.532 4.340 -0.000 0.000 0.216 227 R C 0.337 176.281 176.300 -0.593 0.000 0.905 227 R CA 0.371 56.170 56.100 -0.501 0.000 1.064 227 R CB 0.147 30.006 30.300 -0.735 0.000 1.046 227 R HN 0.236 nan 8.270 nan 0.000 0.508 228 M N 1.142 120.450 119.600 -0.486 0.000 2.427 228 M HA -0.171 4.309 4.480 -0.000 0.000 0.204 228 M C -0.954 174.965 176.300 -0.635 0.000 0.413 228 M CA 0.730 55.680 55.300 -0.584 0.000 0.507 228 M CB -1.146 31.274 32.600 -0.300 0.000 1.823 228 M HN 0.192 nan 8.290 nan 0.000 0.859 229 H N -0.489 118.334 119.070 -0.410 0.000 2.508 229 H HA 0.292 4.848 4.556 -0.000 0.000 0.224 229 H C 1.256 176.469 175.328 -0.190 0.000 1.723 229 H CA -0.397 55.505 56.048 -0.243 0.000 1.251 229 H CB -0.196 29.495 29.762 -0.119 0.000 1.627 229 H HN 0.374 nan 8.280 nan 0.000 0.543 230 H N 1.146 120.277 119.070 0.102 0.000 2.321 230 H HA -0.176 4.380 4.556 -0.000 0.000 0.295 230 H C 1.451 176.825 175.328 0.076 0.000 1.102 230 H CA 1.730 57.814 56.048 0.060 0.000 1.266 230 H CB 0.036 29.821 29.762 0.038 0.000 1.363 230 H HN 0.576 nan 8.280 nan 0.000 0.492 231 D N 1.199 121.719 120.400 0.200 0.000 2.133 231 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 231 D C 2.239 178.668 176.300 0.214 0.000 0.997 231 D CA 1.061 55.169 54.000 0.180 0.000 0.840 231 D CB -0.796 40.074 40.800 0.117 0.000 0.947 231 D HN 0.406 nan 8.370 nan 0.000 0.452 232 I N 0.628 121.309 120.570 0.185 0.000 2.202 232 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 232 I C 2.727 178.890 176.117 0.076 0.000 1.091 232 I CA 0.608 61.984 61.300 0.127 0.000 1.368 232 I CB -0.325 37.734 38.000 0.099 0.000 1.058 232 I HN -0.089 nan 8.210 nan 0.000 0.410 233 V N 1.429 121.387 119.914 0.074 0.000 2.250 233 V HA -0.406 3.714 4.120 -0.000 0.000 0.253 233 V C 3.161 179.289 176.094 0.057 0.000 1.065 233 V CA 3.016 65.348 62.300 0.053 0.000 1.039 233 V CB -1.545 30.323 31.823 0.076 0.000 0.647 233 V HN 0.591 nan 8.190 nan 0.000 0.446 234 R N -0.650 119.899 120.500 0.082 0.000 2.152 234 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 234 R C 2.106 178.440 176.300 0.057 0.000 1.117 234 R CA 1.875 58.017 56.100 0.070 0.000 0.981 234 R CB -1.159 29.191 30.300 0.084 0.000 0.870 234 R HN 0.621 nan 8.270 nan 0.000 0.451 235 L N -0.339 120.918 121.223 0.057 0.000 2.072 235 L HA 0.031 4.370 4.340 -0.000 0.000 0.205 235 L C 2.614 179.485 176.870 0.002 0.000 1.079 235 L CA 0.945 55.794 54.840 0.016 0.000 0.752 235 L CB -0.230 41.806 42.059 -0.038 0.000 0.906 235 L HN 0.274 nan 8.230 nan 0.000 0.436 236 L N -0.749 120.478 121.223 0.007 0.000 2.265 236 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 236 L C 0.831 177.710 176.870 0.014 0.000 1.117 236 L CA 0.532 55.375 54.840 0.005 0.000 0.782 236 L CB -0.371 41.688 42.059 0.001 0.000 0.914 236 L HN 0.287 nan 8.230 nan 0.000 0.441 237 D N 0.000 120.412 120.400 0.020 0.000 6.856 237 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 237 D CA 0.000 54.013 54.000 0.021 0.000 0.868 237 D CB 0.000 40.815 40.800 0.025 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683