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 1kxb_1_A DATA FIRST_RESID 107 DATA SEQUENCE ALKLEADRLF DVKNEDGDVI GHALAMEGKV MKPLHVKGTI DHPVLSKLKF DATA SEQUENCE TKSSAYDMEF AQLPVNMRSE AFTYTSEHPE GFYNWHHGAV QYSGGRFTIP DATA SEQUENCE RGVGGRGDAG RPIMDNSGRV VAIVLGGADE GTRTALSVVT WNSKGKTIKT DATA SEQUENCE TPEGTEEW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 107 A C 0.000 177.582 177.584 -0.003 0.000 1.274 107 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 107 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 108 L N 1.086 122.307 121.223 -0.003 0.000 2.375 108 L HA 0.435 4.776 4.340 0.002 0.000 0.271 108 L C 1.082 177.949 176.870 -0.004 0.000 1.107 108 L CA -0.448 54.390 54.840 -0.004 0.000 0.806 108 L CB 1.344 43.401 42.059 -0.005 0.000 1.146 108 L HN 0.605 nan 8.230 nan 0.000 0.447 109 K N 3.647 124.044 120.400 -0.005 0.000 2.758 109 K HA 0.301 4.621 4.320 0.002 0.000 0.250 109 K C -0.662 175.934 176.600 -0.008 0.000 1.268 109 K CA -0.254 56.031 56.287 -0.004 0.000 1.228 109 K CB -0.076 32.422 32.500 -0.002 0.000 1.715 109 K HN 0.529 nan 8.250 nan 0.000 0.334 110 L N 3.022 124.240 121.223 -0.009 0.000 2.312 110 L HA 0.165 4.506 4.340 0.002 0.000 0.287 110 L C -0.262 176.595 176.870 -0.022 0.000 1.091 110 L CA 0.126 54.958 54.840 -0.014 0.000 0.846 110 L CB 0.569 42.621 42.059 -0.011 0.000 1.219 110 L HN 0.385 nan 8.230 nan 0.000 0.439 111 E N 1.804 121.985 120.200 -0.031 0.000 2.299 111 E HA 0.653 5.004 4.350 0.002 0.000 0.265 111 E C -0.507 176.048 176.600 -0.075 0.000 0.911 111 E CA -0.862 55.505 56.400 -0.055 0.000 0.789 111 E CB 1.869 31.534 29.700 -0.059 0.000 1.246 111 E HN 0.602 nan 8.360 nan 0.000 0.427 112 A N 1.184 123.938 122.820 -0.110 0.000 2.386 112 A HA 0.103 4.424 4.320 0.002 0.000 0.246 112 A C -0.443 177.054 177.584 -0.145 0.000 1.089 112 A CA -0.187 51.783 52.037 -0.112 0.000 0.790 112 A CB 0.135 19.056 19.000 -0.133 0.000 1.042 112 A HN 0.546 nan 8.150 nan 0.000 0.497 113 D N 0.535 120.880 120.400 -0.091 0.000 2.402 113 D HA 0.373 5.014 4.640 0.002 0.000 0.235 113 D C 0.861 176.997 176.300 -0.274 0.000 1.226 113 D CA 0.325 54.245 54.000 -0.134 0.000 0.918 113 D CB 0.716 41.567 40.800 0.085 0.000 1.043 113 D HN 0.516 nan 8.370 nan 0.000 0.506 114 R N 0.823 121.032 120.500 -0.486 0.000 2.276 114 R HA 0.208 4.549 4.340 0.002 0.000 0.195 114 R C 0.102 176.094 176.300 -0.513 0.000 0.908 114 R CA -0.288 55.546 56.100 -0.444 0.000 1.083 114 R CB 0.469 30.391 30.300 -0.630 0.000 1.182 114 R HN 0.141 nan 8.270 nan 0.000 0.608 115 L N 1.558 122.493 121.223 -0.480 0.000 2.282 115 L HA 0.470 4.811 4.340 0.002 0.000 0.288 115 L C -1.252 175.317 176.870 -0.502 0.000 1.033 115 L CA -0.251 54.436 54.840 -0.254 0.000 0.807 115 L CB 0.688 42.740 42.059 -0.012 0.000 1.209 115 L HN -0.137 nan 8.230 nan 0.000 0.423 116 F N 1.654 121.717 119.950 0.189 0.000 2.598 116 F HA 0.519 5.047 4.527 0.002 0.000 0.327 116 F C 0.133 176.021 175.800 0.148 0.000 1.057 116 F CA -0.973 57.123 58.000 0.160 0.000 0.957 116 F CB 1.123 40.201 39.000 0.130 0.000 1.278 116 F HN 0.349 nan 8.300 nan 0.000 0.484 117 D N 0.521 121.077 120.400 0.260 0.000 2.294 117 D HA 0.548 5.189 4.640 0.002 0.000 0.250 117 D C -0.881 175.429 176.300 0.017 0.000 1.058 117 D CA -0.136 53.886 54.000 0.037 0.000 0.950 117 D CB 2.049 42.855 40.800 0.010 0.000 1.158 117 D HN 0.116 nan 8.370 nan 0.000 0.453 118 V N 1.841 121.698 119.914 -0.094 0.000 2.482 118 V HA 0.280 4.401 4.120 0.002 0.000 0.295 118 V C -0.041 176.000 176.094 -0.087 0.000 1.026 118 V CA -0.760 61.494 62.300 -0.075 0.000 0.856 118 V CB 1.548 33.316 31.823 -0.092 0.000 1.001 118 V HN 0.320 nan 8.190 nan 0.000 0.424 119 K N 3.051 123.418 120.400 -0.055 0.000 2.166 119 K HA 0.566 4.887 4.320 0.002 0.000 0.245 119 K C -0.247 176.331 176.600 -0.038 0.000 0.967 119 K CA -0.873 55.388 56.287 -0.045 0.000 0.863 119 K CB 1.615 34.098 32.500 -0.028 0.000 1.107 119 K HN 0.773 nan 8.250 nan 0.000 0.436 120 N N -0.100 118.584 118.700 -0.028 0.000 2.418 120 N HA -0.019 4.722 4.740 0.002 0.000 0.283 120 N C 0.737 176.237 175.510 -0.017 0.000 1.267 120 N CA -0.299 52.739 53.050 -0.020 0.000 0.975 120 N CB 0.320 38.801 38.487 -0.010 0.000 1.167 120 N HN 0.712 nan 8.380 nan 0.000 0.581 121 E N -0.822 119.371 120.200 -0.013 0.000 2.070 121 E HA -0.295 4.056 4.350 0.002 0.000 0.197 121 E C 0.384 176.979 176.600 -0.008 0.000 1.004 121 E CA 2.110 58.503 56.400 -0.011 0.000 0.805 121 E CB -0.256 29.440 29.700 -0.008 0.000 0.744 121 E HN 0.853 nan 8.360 nan 0.000 0.451 122 D N -2.300 118.096 120.400 -0.006 0.000 2.349 122 D HA 0.064 4.705 4.640 0.002 0.000 0.224 122 D C 1.076 177.372 176.300 -0.006 0.000 1.029 122 D CA 0.723 54.720 54.000 -0.005 0.000 0.879 122 D CB 0.570 41.369 40.800 -0.003 0.000 0.906 122 D HN 0.307 nan 8.370 nan 0.000 0.528 123 G N -0.124 108.671 108.800 -0.009 0.000 2.148 123 G HA2 -0.206 3.755 3.960 0.002 0.000 0.203 123 G HA3 -0.206 3.755 3.960 0.002 0.000 0.203 123 G C -0.578 174.315 174.900 -0.012 0.000 0.993 123 G CA -0.212 44.882 45.100 -0.010 0.000 0.661 123 G HN 0.324 nan 8.290 nan 0.000 0.518 124 D N 0.745 121.138 120.400 -0.012 0.000 2.351 124 D HA 0.348 4.989 4.640 0.002 0.000 0.251 124 D C 0.908 177.192 176.300 -0.026 0.000 1.137 124 D CA -0.018 53.974 54.000 -0.013 0.000 0.879 124 D CB 1.991 42.786 40.800 -0.007 0.000 1.181 124 D HN 0.077 nan 8.370 nan 0.000 0.448 125 V N 4.124 124.016 119.914 -0.035 0.000 2.450 125 V HA -0.014 4.107 4.120 0.002 0.000 0.281 125 V C 1.515 177.567 176.094 -0.070 0.000 1.019 125 V CA 0.289 62.543 62.300 -0.076 0.000 1.062 125 V CB 0.175 31.944 31.823 -0.090 0.000 0.979 125 V HN 0.451 nan 8.190 nan 0.000 0.477 126 I N 1.999 122.520 120.570 -0.081 0.000 4.154 126 I HA 0.735 4.906 4.170 0.002 0.000 0.334 126 I C 0.686 176.784 176.117 -0.032 0.000 1.371 126 I CA 0.174 61.454 61.300 -0.033 0.000 1.110 126 I CB 0.522 38.517 38.000 -0.008 0.000 1.085 126 I HN 0.645 nan 8.210 nan 0.000 0.398 127 G N 0.115 108.828 108.800 -0.146 0.000 2.321 127 G HA2 0.455 4.416 3.960 0.002 0.000 0.296 127 G HA3 0.455 4.416 3.960 0.002 0.000 0.296 127 G C -2.022 172.643 174.900 -0.393 0.000 1.287 127 G CA -0.711 44.325 45.100 -0.108 0.000 0.846 127 G HN 0.314 nan 8.290 nan 0.000 0.508 128 H N -1.015 118.090 119.070 0.059 0.000 2.928 128 H HA 0.813 5.370 4.556 0.001 0.000 0.371 128 H C -0.013 175.383 175.328 0.113 0.000 1.186 128 H CA 0.226 56.323 56.048 0.081 0.000 1.134 128 H CB 2.189 31.991 29.762 0.066 0.000 1.824 128 H HN 0.883 nan 8.280 nan 0.000 0.554 129 A N 1.687 124.688 122.820 0.300 0.000 2.371 129 A HA 0.669 4.990 4.320 0.002 0.000 0.311 129 A C -1.542 176.288 177.584 0.411 0.000 1.068 129 A CA -0.686 51.536 52.037 0.309 0.000 0.744 129 A CB 0.568 19.734 19.000 0.276 0.000 1.239 129 A HN 0.527 nan 8.150 nan 0.000 0.435 130 L N -0.135 121.304 121.223 0.360 0.000 2.370 130 L HA 0.982 5.323 4.340 0.002 0.000 0.266 130 L C -0.062 177.036 176.870 0.379 0.000 1.002 130 L CA -0.969 54.101 54.840 0.385 0.000 0.818 130 L CB 1.586 43.826 42.059 0.302 0.000 1.325 130 L HN 0.854 nan 8.230 nan 0.000 0.418 131 A N 4.369 127.434 122.820 0.409 0.000 2.276 131 A HA 0.813 5.134 4.320 0.002 0.000 0.300 131 A C -0.281 177.458 177.584 0.257 0.000 1.235 131 A CA -0.259 51.950 52.037 0.286 0.000 0.867 131 A CB 0.325 19.481 19.000 0.260 0.000 1.137 131 A HN 1.061 nan 8.150 nan 0.000 0.527 132 M N 2.764 122.457 119.600 0.155 0.000 2.333 132 M HA 0.313 4.793 4.480 0.002 0.000 0.286 132 M C -1.123 175.162 176.300 -0.024 0.000 1.113 132 M CA -0.124 55.245 55.300 0.116 0.000 0.959 132 M CB 1.333 34.020 32.600 0.145 0.000 1.776 132 M HN 0.759 nan 8.290 nan 0.000 0.492 133 E N 2.723 122.901 120.200 -0.035 0.000 2.297 133 E HA -0.212 4.138 4.350 0.002 0.000 0.228 133 E C 0.714 177.259 176.600 -0.092 0.000 1.213 133 E CA 1.657 58.000 56.400 -0.094 0.000 0.712 133 E CB -2.018 27.560 29.700 -0.204 0.000 1.202 133 E HN 1.321 nan 8.360 nan 0.000 0.376 134 G N -0.565 108.207 108.800 -0.047 0.000 2.184 134 G HA2 -0.379 3.581 3.960 0.002 0.000 0.264 134 G HA3 -0.379 3.581 3.960 0.002 0.000 0.264 134 G C 0.259 175.139 174.900 -0.034 0.000 0.975 134 G CA 1.182 46.258 45.100 -0.040 0.000 0.642 134 G HN 0.387 nan 8.290 nan 0.000 0.536 135 K N -0.665 119.717 120.400 -0.029 0.000 2.395 135 K HA 0.693 5.014 4.320 0.002 0.000 0.247 135 K C -0.529 176.102 176.600 0.052 0.000 0.973 135 K CA -0.981 55.306 56.287 0.000 0.000 0.828 135 K CB 2.992 35.490 32.500 -0.002 0.000 1.272 135 K HN 0.066 nan 8.250 nan 0.000 0.439 136 V N 3.142 123.090 119.914 0.057 0.000 2.350 136 V HA 0.426 4.547 4.120 0.002 0.000 0.276 136 V C -0.174 176.079 176.094 0.266 0.000 1.028 136 V CA -0.650 61.736 62.300 0.144 0.000 0.860 136 V CB 0.499 32.367 31.823 0.076 0.000 0.990 136 V HN 0.736 nan 8.190 nan 0.000 0.453 137 M N 4.279 124.063 119.600 0.306 0.000 2.530 137 M HA 0.860 5.341 4.480 0.002 0.000 0.307 137 M C -1.095 175.391 176.300 0.310 0.000 1.161 137 M CA -0.851 54.667 55.300 0.363 0.000 0.903 137 M CB 2.637 35.424 32.600 0.312 0.000 1.711 137 M HN 0.630 nan 8.290 nan 0.000 0.451 138 K N 0.211 120.776 120.400 0.275 0.000 2.527 138 K HA 0.756 5.077 4.320 0.002 0.000 0.260 138 K C -3.400 173.255 176.600 0.090 0.000 0.937 138 K CA -1.782 54.595 56.287 0.150 0.000 0.826 138 K CB 1.855 34.392 32.500 0.062 0.000 1.359 138 K HN 0.260 nan 8.250 nan 0.000 0.434 139 P HA -0.065 nan 4.420 nan 0.000 0.264 139 P C 0.359 177.594 177.300 -0.109 0.000 1.193 139 P CA -0.408 62.656 63.100 -0.059 0.000 0.763 139 P CB 0.453 32.014 31.700 -0.232 0.000 0.810 140 L N 4.951 126.173 121.223 -0.001 0.000 2.083 140 L HA -0.196 4.145 4.340 0.002 0.000 0.209 140 L C 2.226 179.096 176.870 -0.001 0.000 1.083 140 L CA 1.813 56.661 54.840 0.014 0.000 0.752 140 L CB -1.281 40.822 42.059 0.073 0.000 0.899 140 L HN 0.545 nan 8.230 nan 0.000 0.433 141 H N -1.682 117.404 119.070 0.025 0.000 2.545 141 H HA 0.038 4.595 4.556 0.001 0.000 0.282 141 H C 0.224 175.564 175.328 0.020 0.000 1.020 141 H CA 0.552 56.611 56.048 0.019 0.000 1.243 141 H CB -0.800 28.974 29.762 0.020 0.000 1.377 141 H HN 0.227 nan 8.280 nan 0.000 0.581 142 V N 3.825 123.559 119.914 -0.300 0.000 2.338 142 V HA 0.053 4.174 4.120 0.002 0.000 0.255 142 V C 0.083 176.120 176.094 -0.094 0.000 1.082 142 V CA -0.431 61.761 62.300 -0.180 0.000 0.951 142 V CB 0.599 32.286 31.823 -0.227 0.000 1.102 142 V HN 0.193 nan 8.190 nan 0.000 0.489 143 K N 4.790 125.168 120.400 -0.037 0.000 2.184 143 K HA 0.583 4.904 4.320 0.002 0.000 0.259 143 K C 0.415 176.987 176.600 -0.046 0.000 1.119 143 K CA 0.115 56.377 56.287 -0.041 0.000 0.991 143 K CB 1.263 33.755 32.500 -0.012 0.000 1.522 143 K HN 0.796 nan 8.250 nan 0.000 0.405 144 G N 0.301 109.057 108.800 -0.073 0.000 2.782 144 G HA2 0.460 4.421 3.960 0.002 0.000 0.304 144 G HA3 0.460 4.421 3.960 0.002 0.000 0.304 144 G C -1.222 173.623 174.900 -0.092 0.000 1.315 144 G CA -0.459 44.600 45.100 -0.067 0.000 0.791 144 G HN 0.203 nan 8.290 nan 0.000 0.519 145 T N 0.658 115.167 114.554 -0.075 0.000 2.888 145 T HA 0.553 4.904 4.350 0.002 0.000 0.284 145 T C 0.128 174.789 174.700 -0.066 0.000 1.017 145 T CA -0.311 61.740 62.100 -0.081 0.000 1.022 145 T CB 1.705 70.544 68.868 -0.049 0.000 1.013 145 T HN 0.401 nan 8.240 nan 0.000 0.465 146 I N 2.359 122.884 120.570 -0.074 0.000 2.436 146 I HA 0.066 4.237 4.170 0.002 0.000 0.289 146 I C 0.552 176.690 176.117 0.035 0.000 1.083 146 I CA -0.317 60.971 61.300 -0.019 0.000 1.372 146 I CB 0.394 38.373 38.000 -0.034 0.000 1.408 146 I HN 0.624 nan 8.210 nan 0.000 0.516 147 D N 6.966 127.407 120.400 0.069 0.000 2.662 147 D HA -0.056 4.585 4.640 0.002 0.000 0.228 147 D C -0.366 176.022 176.300 0.146 0.000 1.090 147 D CA 0.793 54.843 54.000 0.083 0.000 1.118 147 D CB -0.267 40.579 40.800 0.077 0.000 1.129 147 D HN 0.367 nan 8.370 nan 0.000 0.472 148 H N 1.952 121.016 119.070 -0.010 0.000 3.128 148 H HA 0.151 4.708 4.556 0.001 0.000 0.336 148 H C -2.216 173.088 175.328 -0.041 0.000 1.026 148 H CA -1.203 54.824 56.048 -0.035 0.000 1.376 148 H CB 2.320 31.979 29.762 -0.170 0.000 1.882 148 H HN 0.010 nan 8.280 nan 0.000 0.479 149 P HA -0.140 nan 4.420 nan 0.000 0.218 149 P C 1.018 178.359 177.300 0.069 0.000 1.146 149 P CA 0.895 63.970 63.100 -0.042 0.000 0.813 149 P CB 0.845 32.474 31.700 -0.119 0.000 0.778 150 V N -0.317 119.749 119.914 0.254 0.000 2.521 150 V HA -0.039 4.082 4.120 0.002 0.000 0.239 150 V C 2.797 178.961 176.094 0.117 0.000 1.053 150 V CA 0.686 63.102 62.300 0.193 0.000 1.073 150 V CB -1.027 30.925 31.823 0.215 0.000 0.746 150 V HN -0.056 nan 8.190 nan 0.000 0.476 151 L N 1.459 122.727 121.223 0.075 0.000 2.079 151 L HA -0.145 4.196 4.340 0.002 0.000 0.210 151 L C 2.563 179.489 176.870 0.093 0.000 1.081 151 L CA 1.944 56.737 54.840 -0.078 0.000 0.752 151 L CB -0.745 41.070 42.059 -0.406 0.000 0.896 151 L HN 0.572 nan 8.230 nan 0.000 0.433 152 S N -0.941 114.813 115.700 0.089 0.000 2.603 152 S HA -0.073 4.398 4.470 0.002 0.000 0.229 152 S C 1.504 176.155 174.600 0.084 0.000 0.972 152 S CA 0.437 58.681 58.200 0.074 0.000 0.935 152 S CB -0.152 63.070 63.200 0.036 0.000 0.769 152 S HN 0.432 nan 8.310 nan 0.000 0.536 153 K N 0.542 120.994 120.400 0.086 0.000 2.358 153 K HA 0.349 4.670 4.320 0.002 0.000 0.200 153 K C 0.135 176.779 176.600 0.073 0.000 1.030 153 K CA -0.166 56.160 56.287 0.065 0.000 1.097 153 K CB 0.201 32.725 32.500 0.040 0.000 0.862 153 K HN 0.407 nan 8.250 nan 0.000 0.534 154 L N 1.524 122.813 121.223 0.110 0.000 2.472 154 L HA 0.155 4.496 4.340 0.002 0.000 0.260 154 L C 0.609 177.535 176.870 0.094 0.000 1.209 154 L CA -0.249 54.613 54.840 0.037 0.000 0.817 154 L CB 0.265 42.256 42.059 -0.114 0.000 1.106 154 L HN -0.035 nan 8.230 nan 0.000 0.479 155 K N 1.768 122.147 120.400 -0.034 0.000 2.263 155 K HA 0.282 4.603 4.320 0.002 0.000 0.282 155 K C -1.271 175.267 176.600 -0.102 0.000 1.089 155 K CA -0.388 55.892 56.287 -0.010 0.000 0.907 155 K CB 0.294 32.767 32.500 -0.044 0.000 1.148 155 K HN 0.204 nan 8.250 nan 0.000 0.470 156 F N 2.379 122.268 119.950 -0.102 0.000 2.411 156 F HA 0.149 4.677 4.527 0.002 0.000 0.355 156 F C 0.689 176.341 175.800 -0.246 0.000 1.117 156 F CA -0.041 57.862 58.000 -0.161 0.000 1.139 156 F CB 1.562 40.494 39.000 -0.115 0.000 1.120 156 F HN 0.319 nan 8.300 nan 0.000 0.493 157 T N 4.827 119.162 114.554 -0.365 0.000 2.749 157 T HA 0.144 4.495 4.350 0.002 0.000 0.295 157 T C 0.083 174.472 174.700 -0.518 0.000 0.936 157 T CA -0.659 61.142 62.100 -0.499 0.000 1.060 157 T CB 0.558 68.959 68.868 -0.779 0.000 0.904 157 T HN 0.454 nan 8.240 nan 0.000 0.500 158 K N 1.876 122.161 120.400 -0.192 0.000 2.154 158 K HA 0.378 4.699 4.320 0.002 0.000 0.264 158 K C -0.035 176.598 176.600 0.054 0.000 1.008 158 K CA -0.411 55.849 56.287 -0.045 0.000 0.937 158 K CB 0.591 33.088 32.500 -0.005 0.000 1.002 158 K HN 0.519 nan 8.250 nan 0.000 0.469 159 S N 1.884 117.679 115.700 0.158 0.000 2.486 159 S HA 0.129 4.600 4.470 0.002 0.000 0.144 159 S C 0.174 174.859 174.600 0.143 0.000 1.542 159 S CA -0.605 57.735 58.200 0.233 0.000 1.262 159 S CB 0.202 63.679 63.200 0.460 0.000 1.462 159 S HN 0.705 nan 8.310 nan 0.000 0.381 160 S N 1.972 117.707 115.700 0.059 0.000 2.392 160 S HA -0.194 4.277 4.470 0.002 0.000 0.232 160 S C 2.277 176.839 174.600 -0.062 0.000 1.041 160 S CA 1.648 59.854 58.200 0.010 0.000 1.026 160 S CB -0.439 62.756 63.200 -0.008 0.000 0.845 160 S HN 0.931 nan 8.310 nan 0.000 0.465 161 A N -0.044 122.669 122.820 -0.178 0.000 2.076 161 A HA -0.070 4.251 4.320 0.002 0.000 0.220 161 A C 1.349 178.605 177.584 -0.547 0.000 1.160 161 A CA 1.251 53.030 52.037 -0.430 0.000 0.653 161 A CB -0.496 18.105 19.000 -0.666 0.000 0.801 161 A HN 0.631 nan 8.150 nan 0.000 0.455 162 Y N -2.062 118.241 120.300 0.004 0.000 2.588 162 Y HA 0.250 4.801 4.550 0.001 0.000 0.247 162 Y C 0.559 176.457 175.900 -0.003 0.000 1.157 162 Y CA -0.646 57.435 58.100 -0.031 0.000 1.215 162 Y CB 0.407 38.824 38.460 -0.072 0.000 1.245 162 Y HN 0.343 nan 8.280 nan 0.000 0.534 163 D N 0.093 120.577 120.400 0.140 0.000 2.945 163 D HA -0.166 4.475 4.640 0.002 0.000 0.225 163 D C -0.516 175.882 176.300 0.163 0.000 1.158 163 D CA 0.716 54.803 54.000 0.144 0.000 0.805 163 D CB -0.574 40.316 40.800 0.150 0.000 1.098 163 D HN 0.055 nan 8.370 nan 0.000 0.426 164 M N 0.352 120.079 119.600 0.212 0.000 2.508 164 M HA 0.511 4.992 4.480 0.002 0.000 0.327 164 M C 0.095 176.583 176.300 0.313 0.000 1.160 164 M CA -0.488 54.971 55.300 0.265 0.000 0.980 164 M CB 1.829 34.616 32.600 0.312 0.000 1.693 164 M HN 0.108 nan 8.290 nan 0.000 0.452 165 E N 2.402 122.805 120.200 0.338 0.000 2.275 165 E HA 0.676 5.026 4.350 0.002 0.000 0.270 165 E C -1.981 174.918 176.600 0.500 0.000 0.882 165 E CA -0.449 56.126 56.400 0.292 0.000 0.758 165 E CB 1.877 31.671 29.700 0.156 0.000 1.195 165 E HN 0.465 nan 8.360 nan 0.000 0.419 166 F N 1.645 121.785 119.950 0.316 0.000 2.631 166 F HA 0.917 5.445 4.527 0.001 0.000 0.308 166 F C -1.279 174.367 175.800 -0.257 0.000 1.097 166 F CA -0.965 57.110 58.000 0.125 0.000 0.952 166 F CB 1.128 40.172 39.000 0.074 0.000 1.307 166 F HN 0.449 nan 8.300 nan 0.000 0.450 167 A N 1.489 124.039 122.820 -0.449 0.000 2.479 167 A HA 0.643 4.964 4.320 0.002 0.000 0.296 167 A C -1.449 176.000 177.584 -0.226 0.000 1.121 167 A CA -0.944 50.724 52.037 -0.616 0.000 0.743 167 A CB 1.856 20.060 19.000 -1.327 0.000 1.323 167 A HN 0.948 nan 8.150 nan 0.000 0.415 168 Q N 1.119 120.819 119.800 -0.166 0.000 2.286 168 Q HA 0.421 4.762 4.340 0.002 0.000 0.257 168 Q C -1.040 174.897 176.000 -0.104 0.000 0.941 168 Q CA -0.266 55.488 55.803 -0.082 0.000 0.912 168 Q CB 0.503 29.210 28.738 -0.052 0.000 1.192 168 Q HN 0.709 nan 8.270 nan 0.000 0.410 169 L N 6.687 127.868 121.223 -0.070 0.000 2.455 169 L HA 0.153 4.494 4.340 0.002 0.000 0.272 169 L C -1.985 174.853 176.870 -0.054 0.000 1.174 169 L CA -1.650 53.152 54.840 -0.063 0.000 0.869 169 L CB 0.513 42.554 42.059 -0.030 0.000 1.130 169 L HN 0.550 nan 8.230 nan 0.000 0.474 170 P HA -0.082 nan 4.420 nan 0.000 0.265 170 P C 1.028 178.315 177.300 -0.023 0.000 1.193 170 P CA -0.144 62.933 63.100 -0.038 0.000 0.765 170 P CB 0.656 32.336 31.700 -0.034 0.000 0.823 171 V N 2.339 122.242 119.914 -0.018 0.000 2.311 171 V HA -0.395 3.726 4.120 0.002 0.000 0.256 171 V C 1.842 177.932 176.094 -0.007 0.000 1.077 171 V CA 2.501 64.794 62.300 -0.012 0.000 1.067 171 V CB -1.513 30.304 31.823 -0.009 0.000 0.659 171 V HN 0.680 nan 8.190 nan 0.000 0.451 172 N N 0.485 119.183 118.700 -0.002 0.000 2.028 172 N HA -0.206 4.535 4.740 0.002 0.000 0.194 172 N C 2.007 177.522 175.510 0.008 0.000 1.050 172 N CA 2.440 55.493 53.050 0.005 0.000 0.848 172 N CB -0.232 38.263 38.487 0.013 0.000 1.038 172 N HN 0.553 nan 8.380 nan 0.000 0.423 173 M N 0.661 120.267 119.600 0.010 0.000 2.346 173 M HA -0.072 4.409 4.480 0.002 0.000 0.263 173 M C 1.996 178.301 176.300 0.009 0.000 1.064 173 M CA 1.016 56.327 55.300 0.019 0.000 1.083 173 M CB -0.241 32.367 32.600 0.014 0.000 1.399 173 M HN 0.169 nan 8.290 nan 0.000 0.435 174 R N 0.258 120.756 120.500 -0.003 0.000 2.244 174 R HA -0.174 4.167 4.340 0.002 0.000 0.252 174 R C 2.331 178.624 176.300 -0.011 0.000 1.177 174 R CA 1.866 57.961 56.100 -0.008 0.000 1.004 174 R CB -0.798 29.494 30.300 -0.013 0.000 0.873 174 R HN 0.543 nan 8.270 nan 0.000 0.469 175 S N 0.467 116.161 115.700 -0.010 0.000 2.362 175 S HA -0.073 4.398 4.470 0.002 0.000 0.221 175 S C 0.836 175.416 174.600 -0.033 0.000 1.032 175 S CA 0.309 58.498 58.200 -0.018 0.000 0.973 175 S CB -0.015 63.177 63.200 -0.014 0.000 0.849 175 S HN 0.125 nan 8.310 nan 0.000 0.465 176 E N 2.336 122.520 120.200 -0.028 0.000 1.858 176 E HA 0.635 4.986 4.350 0.002 0.000 0.278 176 E C -0.270 176.280 176.600 -0.084 0.000 1.172 176 E CA 0.191 56.557 56.400 -0.057 0.000 1.127 176 E CB -0.024 29.667 29.700 -0.015 0.000 1.084 176 E HN 0.603 nan 8.360 nan 0.000 0.455 177 A N 1.580 124.322 122.820 -0.131 0.000 2.609 177 A HA 0.665 4.986 4.320 0.002 0.000 0.291 177 A C -1.175 176.298 177.584 -0.185 0.000 1.096 177 A CA -0.825 51.134 52.037 -0.129 0.000 0.684 177 A CB 0.723 19.715 19.000 -0.013 0.000 1.282 177 A HN 0.256 nan 8.150 nan 0.000 0.412 178 F N 0.386 120.344 119.950 0.012 0.000 2.368 178 F HA 0.596 5.124 4.527 0.002 0.000 0.315 178 F C 1.126 176.931 175.800 0.009 0.000 1.145 178 F CA 0.348 58.356 58.000 0.014 0.000 1.095 178 F CB 1.530 40.547 39.000 0.029 0.000 1.286 178 F HN 0.445 nan 8.300 nan 0.000 0.530 179 T N 0.503 115.211 114.554 0.257 0.000 2.856 179 T HA 0.310 4.661 4.350 0.002 0.000 0.283 179 T C -1.420 173.369 174.700 0.148 0.000 1.008 179 T CA -0.418 61.765 62.100 0.138 0.000 0.997 179 T CB 1.159 70.079 68.868 0.086 0.000 0.992 179 T HN 0.352 nan 8.240 nan 0.000 0.454 180 Y N 1.215 121.496 120.300 -0.032 0.000 2.432 180 Y HA 0.647 5.198 4.550 0.001 0.000 0.322 180 Y C 0.197 176.102 175.900 0.009 0.000 1.246 180 Y CA -0.457 57.615 58.100 -0.046 0.000 1.268 180 Y CB 1.826 40.179 38.460 -0.178 0.000 1.276 180 Y HN 0.615 nan 8.280 nan 0.000 0.499 181 T N 1.805 115.820 114.554 -0.898 0.000 3.172 181 T HA 0.240 4.591 4.350 0.002 0.000 0.320 181 T C -0.151 174.219 174.700 -0.549 0.000 1.085 181 T CA -0.064 61.752 62.100 -0.474 0.000 1.052 181 T CB 0.416 69.166 68.868 -0.195 0.000 1.107 181 T HN 0.707 nan 8.240 nan 0.000 0.458 182 S N 2.892 118.487 115.700 -0.174 0.000 2.593 182 S HA 0.221 4.692 4.470 0.002 0.000 0.217 182 S C 0.161 174.565 174.600 -0.326 0.000 0.966 182 S CA -0.232 57.951 58.200 -0.028 0.000 0.914 182 S CB 0.088 63.349 63.200 0.101 0.000 0.776 182 S HN 0.607 nan 8.310 nan 0.000 0.523 183 E N 2.500 122.568 120.200 -0.220 0.000 2.113 183 E HA 0.321 4.671 4.350 0.002 0.000 0.273 183 E C -1.171 175.377 176.600 -0.087 0.000 0.924 183 E CA -0.349 55.913 56.400 -0.231 0.000 0.764 183 E CB 0.923 30.580 29.700 -0.072 0.000 1.104 183 E HN 0.694 nan 8.360 nan 0.000 0.406 184 H N 1.820 120.903 119.070 0.022 0.000 2.716 184 H HA 0.285 4.842 4.556 0.002 0.000 0.260 184 H C -2.172 173.296 175.328 0.233 0.000 1.280 184 H CA -1.884 54.210 56.048 0.077 0.000 1.506 184 H CB 0.758 30.340 29.762 -0.299 0.000 1.514 184 H HN 0.238 nan 8.280 nan 0.000 0.502 185 P HA 0.019 nan 4.420 nan 0.000 0.272 185 P C -0.005 177.501 177.300 0.343 0.000 1.230 185 P CA -0.351 62.892 63.100 0.238 0.000 0.788 185 P CB 1.562 33.342 31.700 0.132 0.000 0.949 186 E N -0.037 120.283 120.200 0.200 0.000 2.418 186 E HA 0.367 4.718 4.350 0.002 0.000 0.261 186 E C 0.749 177.382 176.600 0.055 0.000 1.070 186 E CA 0.517 56.985 56.400 0.114 0.000 0.931 186 E CB 0.097 29.750 29.700 -0.078 0.000 0.954 186 E HN 0.785 nan 8.360 nan 0.000 0.439 187 G N 1.165 109.945 108.800 -0.034 0.000 2.332 187 G HA2 0.040 4.001 3.960 0.002 0.000 0.265 187 G HA3 0.040 4.001 3.960 0.002 0.000 0.265 187 G C -1.644 173.047 174.900 -0.349 0.000 1.329 187 G CA -1.065 43.933 45.100 -0.171 0.000 0.949 187 G HN 0.305 nan 8.290 nan 0.000 0.476 188 F N 0.277 120.146 119.950 -0.135 0.000 2.458 188 F HA 0.832 5.360 4.527 0.001 0.000 0.330 188 F C 0.050 175.636 175.800 -0.357 0.000 1.082 188 F CA -0.316 57.632 58.000 -0.087 0.000 0.995 188 F CB 1.820 40.815 39.000 -0.009 0.000 1.170 188 F HN 0.439 nan 8.300 nan 0.000 0.478 189 Y N 0.475 120.973 120.300 0.330 0.000 2.659 189 Y HA 0.450 5.001 4.550 0.001 0.000 0.333 189 Y C -0.190 175.842 175.900 0.220 0.000 1.064 189 Y CA -1.214 57.016 58.100 0.217 0.000 1.141 189 Y CB 1.515 40.071 38.460 0.160 0.000 1.316 189 Y HN 0.413 nan 8.280 nan 0.000 0.509 190 N N 1.147 120.049 118.700 0.337 0.000 2.319 190 N HA 0.342 5.083 4.740 0.002 0.000 0.305 190 N C -1.591 174.131 175.510 0.353 0.000 1.103 190 N CA -0.448 52.776 53.050 0.290 0.000 0.815 190 N CB 2.686 41.289 38.487 0.192 0.000 1.288 190 N HN 0.741 nan 8.380 nan 0.000 0.493 191 W N 1.233 122.583 121.300 0.083 0.000 3.005 191 W HA 0.265 4.926 4.660 0.001 0.000 0.343 191 W C 0.621 177.173 176.519 0.054 0.000 1.243 191 W CA -0.423 56.960 57.345 0.064 0.000 1.186 191 W CB -0.244 29.265 29.460 0.080 0.000 1.453 191 W HN 0.625 nan 8.180 nan 0.000 0.575 192 H N 0.620 119.519 119.070 -0.285 0.000 2.368 192 H HA -0.247 4.310 4.556 0.001 0.000 0.292 192 H C 1.088 175.935 175.328 -0.802 0.000 1.117 192 H CA 2.830 58.507 56.048 -0.619 0.000 1.231 192 H CB 0.008 29.267 29.762 -0.839 0.000 1.359 192 H HN 0.406 nan 8.280 nan 0.000 0.490 193 H N -0.666 117.840 119.070 -0.939 0.000 2.539 193 H HA 0.216 4.773 4.556 0.002 0.000 0.269 193 H C 1.360 176.576 175.328 -0.187 0.000 0.980 193 H CA 0.596 56.292 56.048 -0.586 0.000 1.152 193 H CB 0.936 30.360 29.762 -0.563 0.000 1.407 193 H HN 0.593 nan 8.280 nan 0.000 0.564 194 G N 0.327 109.156 108.800 0.049 0.000 2.217 194 G HA2 0.103 4.064 3.960 0.002 0.000 0.173 194 G HA3 0.103 4.064 3.960 0.002 0.000 0.173 194 G C -1.185 173.932 174.900 0.362 0.000 1.324 194 G CA -0.400 44.806 45.100 0.178 0.000 1.225 194 G HN 0.422 nan 8.290 nan 0.000 0.494 195 A N -0.735 122.268 122.820 0.304 0.000 2.316 195 A HA 0.742 5.063 4.320 0.002 0.000 0.284 195 A C -0.107 177.741 177.584 0.439 0.000 1.115 195 A CA 0.015 52.258 52.037 0.343 0.000 0.812 195 A CB 1.186 20.285 19.000 0.163 0.000 1.064 195 A HN 1.705 nan 8.150 nan 0.000 0.489 196 V N 2.632 122.811 119.914 0.440 0.000 2.487 196 V HA 0.375 4.496 4.120 0.002 0.000 0.298 196 V C 0.009 176.352 176.094 0.416 0.000 1.028 196 V CA -0.569 61.907 62.300 0.293 0.000 0.860 196 V CB 1.368 33.209 31.823 0.031 0.000 0.991 196 V HN 1.021 nan 8.190 nan 0.000 0.427 197 Q N 3.026 122.982 119.800 0.261 0.000 2.235 197 Q HA 0.451 4.792 4.340 0.002 0.000 0.250 197 Q C -1.927 174.137 176.000 0.108 0.000 0.909 197 Q CA -0.599 55.162 55.803 -0.071 0.000 0.910 197 Q CB 1.574 30.167 28.738 -0.241 0.000 1.223 197 Q HN 0.728 nan 8.270 nan 0.000 0.432 198 Y N 2.075 122.295 120.300 -0.134 0.000 2.332 198 Y HA 0.471 5.022 4.550 0.001 0.000 0.326 198 Y C -1.564 174.197 175.900 -0.232 0.000 0.978 198 Y CA -0.424 57.521 58.100 -0.257 0.000 1.205 198 Y CB 1.404 39.706 38.460 -0.263 0.000 1.131 198 Y HN 0.629 nan 8.280 nan 0.000 0.462 199 S N 2.590 117.905 115.700 -0.641 0.000 2.535 199 S HA 0.547 5.018 4.470 0.002 0.000 0.272 199 S C 0.055 174.351 174.600 -0.507 0.000 1.149 199 S CA -0.513 57.378 58.200 -0.516 0.000 0.888 199 S CB 1.673 64.699 63.200 -0.289 0.000 1.110 199 S HN 1.328 nan 8.310 nan 0.000 0.463 200 G N 0.892 109.439 108.800 -0.422 0.000 2.273 200 G HA2 0.072 4.033 3.960 0.002 0.000 0.280 200 G HA3 0.072 4.033 3.960 0.002 0.000 0.280 200 G C 1.184 175.886 174.900 -0.329 0.000 1.047 200 G CA 0.811 45.731 45.100 -0.300 0.000 0.869 200 G HN 2.220 nan 8.290 nan 0.000 0.502 201 G N -1.786 106.702 108.800 -0.520 0.000 2.189 201 G HA2 -0.289 3.672 3.960 0.002 0.000 0.267 201 G HA3 -0.289 3.672 3.960 0.002 0.000 0.267 201 G C 0.401 175.190 174.900 -0.186 0.000 0.975 201 G CA 1.323 46.230 45.100 -0.322 0.000 0.644 201 G HN 1.182 nan 8.290 nan 0.000 0.537 202 R N -1.148 119.146 120.500 -0.343 0.000 2.740 202 R HA 0.676 5.017 4.340 0.002 0.000 0.282 202 R C -1.031 175.214 176.300 -0.092 0.000 0.969 202 R CA -0.852 55.177 56.100 -0.118 0.000 0.918 202 R CB 1.124 31.371 30.300 -0.088 0.000 1.175 202 R HN 0.037 nan 8.270 nan 0.000 0.464 203 F N 1.209 121.243 119.950 0.141 0.000 2.404 203 F HA 0.357 4.884 4.527 0.001 0.000 0.354 203 F C 0.579 176.371 175.800 -0.015 0.000 1.122 203 F CA -0.228 57.817 58.000 0.076 0.000 1.080 203 F CB 1.905 40.859 39.000 -0.076 0.000 1.131 203 F HN 0.450 nan 8.300 nan 0.000 0.471 204 T N 2.641 117.297 114.554 0.170 0.000 2.916 204 T HA 0.902 5.253 4.350 0.002 0.000 0.292 204 T C -0.546 174.225 174.700 0.119 0.000 1.055 204 T CA -0.796 61.369 62.100 0.109 0.000 1.009 204 T CB 2.033 70.947 68.868 0.077 0.000 1.118 204 T HN 0.527 nan 8.240 nan 0.000 0.497 205 I N -2.371 118.277 120.570 0.131 0.000 3.174 205 I HA 0.751 4.922 4.170 0.002 0.000 0.313 205 I C -3.241 172.986 176.117 0.183 0.000 1.155 205 I CA -3.545 57.865 61.300 0.184 0.000 0.977 205 I CB 1.995 40.129 38.000 0.223 0.000 1.248 205 I HN 0.322 nan 8.210 nan 0.000 0.453 206 P HA 0.147 nan 4.420 nan 0.000 0.271 206 P C -0.890 176.487 177.300 0.128 0.000 1.218 206 P CA -0.337 62.848 63.100 0.142 0.000 0.780 206 P CB 0.506 32.283 31.700 0.128 0.000 0.901 207 R N 2.110 122.673 120.500 0.104 0.000 2.640 207 R HA 0.216 4.557 4.340 0.002 0.000 0.270 207 R C 1.017 177.355 176.300 0.064 0.000 1.024 207 R CA 1.229 57.385 56.100 0.093 0.000 1.085 207 R CB -0.830 29.516 30.300 0.076 0.000 0.963 207 R HN 0.826 nan 8.270 nan 0.000 0.426 208 G N 1.916 110.745 108.800 0.048 0.000 2.159 208 G HA2 -0.258 3.703 3.960 0.002 0.000 0.256 208 G HA3 -0.258 3.703 3.960 0.002 0.000 0.256 208 G C 0.365 175.237 174.900 -0.048 0.000 0.977 208 G CA 0.237 45.338 45.100 0.002 0.000 0.652 208 G HN 0.476 nan 8.290 nan 0.000 0.531 209 V N 0.249 120.135 119.914 -0.046 0.000 2.672 209 V HA 0.429 4.550 4.120 0.002 0.000 0.242 209 V C 2.062 177.961 176.094 -0.325 0.000 1.059 209 V CA 1.548 63.773 62.300 -0.126 0.000 1.081 209 V CB -0.067 31.767 31.823 0.018 0.000 0.752 209 V HN 0.770 nan 8.190 nan 0.000 0.472 210 G N -0.837 107.777 108.800 -0.311 0.000 2.476 210 G HA2 0.590 4.551 3.960 0.002 0.000 0.286 210 G HA3 0.590 4.551 3.960 0.002 0.000 0.286 210 G C -0.088 174.025 174.900 -1.312 0.000 1.177 210 G CA 0.485 45.101 45.100 -0.808 0.000 0.870 210 G HN 0.698 nan 8.290 nan 0.000 0.528 211 G N -0.491 107.344 108.800 -1.609 0.000 2.335 211 G HA2 0.366 4.327 3.960 0.002 0.000 0.291 211 G HA3 0.366 4.327 3.960 0.002 0.000 0.291 211 G C -0.792 173.740 174.900 -0.613 0.000 1.261 211 G CA -1.068 43.279 45.100 -1.255 0.000 0.871 211 G HN 0.636 nan 8.290 nan 0.000 0.491 212 R N 0.233 120.604 120.500 -0.215 0.000 2.502 212 R HA 0.387 4.728 4.340 0.002 0.000 0.292 212 R C 1.363 177.676 176.300 0.022 0.000 0.998 212 R CA 2.091 58.200 56.100 0.015 0.000 1.056 212 R CB 0.089 30.413 30.300 0.041 0.000 0.939 212 R HN 1.879 nan 8.270 nan 0.000 0.411 213 G N 3.191 112.057 108.800 0.109 0.000 2.316 213 G HA2 -0.191 3.770 3.960 0.002 0.000 0.203 213 G HA3 -0.191 3.770 3.960 0.002 0.000 0.203 213 G C 0.409 175.468 174.900 0.264 0.000 0.999 213 G CA 0.056 45.228 45.100 0.119 0.000 0.649 213 G HN 0.651 nan 8.290 nan 0.000 0.489 214 D N 1.348 121.907 120.400 0.264 0.000 2.349 214 D HA 0.393 5.034 4.640 0.002 0.000 0.215 214 D C 1.524 178.128 176.300 0.507 0.000 1.016 214 D CA 0.885 55.116 54.000 0.386 0.000 0.870 214 D CB 0.278 41.309 40.800 0.384 0.000 0.917 214 D HN 0.761 nan 8.370 nan 0.000 0.524 215 A N 0.029 123.124 122.820 0.459 0.000 2.454 215 A HA 0.493 4.814 4.320 0.002 0.000 0.260 215 A C 1.445 179.197 177.584 0.280 0.000 1.106 215 A CA 0.612 52.875 52.037 0.376 0.000 0.780 215 A CB 0.286 19.491 19.000 0.340 0.000 1.044 215 A HN 0.267 nan 8.150 nan 0.000 0.498 216 G N 2.261 111.205 108.800 0.240 0.000 2.218 216 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 216 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 216 G C 0.396 175.412 174.900 0.192 0.000 0.994 216 G CA -0.036 45.188 45.100 0.207 0.000 0.637 216 G HN 0.836 nan 8.290 nan 0.000 0.505 217 R N 2.006 122.630 120.500 0.207 0.000 2.442 217 R HA 0.382 4.723 4.340 0.002 0.000 0.291 217 R C -2.161 174.211 176.300 0.120 0.000 1.069 217 R CA -0.931 55.245 56.100 0.125 0.000 1.022 217 R CB 0.875 31.308 30.300 0.221 0.000 0.976 217 R HN 0.266 nan 8.270 nan 0.000 0.443 218 P HA 0.247 nan 4.420 nan 0.000 0.278 218 P C -0.514 176.768 177.300 -0.030 0.000 1.258 218 P CA -0.296 62.748 63.100 -0.093 0.000 0.811 218 P CB 1.050 32.551 31.700 -0.331 0.000 1.063 219 I N 1.895 122.371 120.570 -0.157 0.000 2.418 219 I HA 0.358 4.529 4.170 0.002 0.000 0.287 219 I C 0.626 176.651 176.117 -0.153 0.000 1.008 219 I CA -0.697 60.494 61.300 -0.182 0.000 1.104 219 I CB 1.312 38.978 38.000 -0.557 0.000 1.264 219 I HN 0.180 nan 8.210 nan 0.000 0.438 220 M N 3.420 123.028 119.600 0.013 0.000 2.716 220 M HA 0.626 5.107 4.480 0.002 0.000 0.307 220 M C -1.277 175.166 176.300 0.238 0.000 1.223 220 M CA -0.847 54.492 55.300 0.065 0.000 0.871 220 M CB 1.850 34.476 32.600 0.045 0.000 1.739 220 M HN 0.386 nan 8.290 nan 0.000 0.475 221 D N 0.288 120.824 120.400 0.228 0.000 2.506 221 D HA 0.265 4.906 4.640 0.002 0.000 0.272 221 D C 0.271 176.647 176.300 0.127 0.000 1.214 221 D CA -0.500 53.646 54.000 0.243 0.000 1.067 221 D CB 0.243 41.192 40.800 0.248 0.000 1.117 221 D HN 0.543 nan 8.370 nan 0.000 0.578 222 N N -0.909 117.836 118.700 0.076 0.000 2.459 222 N HA -0.105 4.636 4.740 0.002 0.000 0.181 222 N C 1.247 176.792 175.510 0.058 0.000 1.046 222 N CA 0.991 54.075 53.050 0.057 0.000 0.904 222 N CB -0.290 38.215 38.487 0.030 0.000 0.964 222 N HN 0.559 nan 8.380 nan 0.000 0.444 223 S N -0.998 114.740 115.700 0.063 0.000 2.593 223 S HA 0.272 4.743 4.470 0.002 0.000 0.217 223 S C 1.315 175.958 174.600 0.070 0.000 0.966 223 S CA 0.298 58.532 58.200 0.056 0.000 0.914 223 S CB 0.034 63.263 63.200 0.048 0.000 0.776 223 S HN 0.362 nan 8.310 nan 0.000 0.523 224 G N 1.307 110.161 108.800 0.090 0.000 2.136 224 G HA2 -0.242 3.719 3.960 0.002 0.000 0.242 224 G HA3 -0.242 3.719 3.960 0.002 0.000 0.242 224 G C -0.043 174.945 174.900 0.147 0.000 0.989 224 G CA -0.238 44.936 45.100 0.122 0.000 0.682 224 G HN 0.602 nan 8.290 nan 0.000 0.522 225 R N -0.446 120.114 120.500 0.100 0.000 2.428 225 R HA 0.562 4.903 4.340 0.002 0.000 0.294 225 R C 0.357 176.663 176.300 0.011 0.000 1.000 225 R CA -0.799 55.344 56.100 0.073 0.000 0.960 225 R CB 1.865 32.179 30.300 0.024 0.000 1.076 225 R HN 0.066 nan 8.270 nan 0.000 0.475 226 V N 3.031 122.937 119.914 -0.013 0.000 2.555 226 V HA 0.001 4.122 4.120 0.002 0.000 0.286 226 V C 0.907 176.909 176.094 -0.154 0.000 1.044 226 V CA 0.161 62.417 62.300 -0.074 0.000 1.026 226 V CB 1.489 33.286 31.823 -0.043 0.000 0.981 226 V HN 0.667 nan 8.190 nan 0.000 0.480 227 V N 3.491 123.274 119.914 -0.218 0.000 3.570 227 V HA 0.584 4.705 4.120 0.002 0.000 0.257 227 V C 0.600 176.507 176.094 -0.312 0.000 1.272 227 V CA 1.182 63.226 62.300 -0.428 0.000 1.079 227 V CB 0.580 32.050 31.823 -0.588 0.000 0.829 227 V HN 1.027 nan 8.190 nan 0.000 0.454 228 A N -0.476 122.231 122.820 -0.188 0.000 2.515 228 A HA 0.743 5.064 4.320 0.002 0.000 0.292 228 A C -1.859 175.643 177.584 -0.136 0.000 1.065 228 A CA -0.412 51.514 52.037 -0.185 0.000 0.641 228 A CB 1.056 19.677 19.000 -0.631 0.000 1.306 228 A HN 0.042 nan 8.150 nan 0.000 0.441 229 I N 0.917 121.420 120.570 -0.112 0.000 2.512 229 I HA 0.364 4.535 4.170 0.002 0.000 0.287 229 I C -0.577 175.505 176.117 -0.059 0.000 1.069 229 I CA -0.975 60.300 61.300 -0.041 0.000 1.056 229 I CB 2.007 40.042 38.000 0.058 0.000 1.229 229 I HN 0.415 nan 8.210 nan 0.000 0.429 230 V N 6.968 126.876 119.914 -0.010 0.000 2.655 230 V HA 0.103 4.224 4.120 0.002 0.000 0.300 230 V C 0.859 177.022 176.094 0.115 0.000 1.044 230 V CA 0.428 62.750 62.300 0.036 0.000 1.095 230 V CB 1.106 33.038 31.823 0.181 0.000 0.952 230 V HN 0.672 nan 8.190 nan 0.000 0.485 231 L N 3.225 124.475 121.223 0.045 0.000 2.694 231 L HA 0.588 4.929 4.340 0.002 0.000 0.228 231 L C 1.006 177.857 176.870 -0.032 0.000 1.048 231 L CA 0.782 55.688 54.840 0.111 0.000 0.887 231 L CB 0.412 42.504 42.059 0.056 0.000 1.265 231 L HN 0.825 nan 8.230 nan 0.000 0.492 232 G N -0.970 107.594 108.800 -0.394 0.000 2.490 232 G HA2 0.558 4.519 3.960 0.002 0.000 0.308 232 G HA3 0.558 4.519 3.960 0.002 0.000 0.308 232 G C -1.731 172.315 174.900 -1.424 0.000 1.286 232 G CA 0.040 44.481 45.100 -1.097 0.000 0.825 232 G HN 0.096 nan 8.290 nan 0.000 0.479 233 G N -1.712 106.168 108.800 -1.534 0.000 2.720 233 G HA2 0.775 4.736 3.960 0.002 0.000 0.295 233 G HA3 0.775 4.736 3.960 0.002 0.000 0.295 233 G C -1.184 173.562 174.900 -0.257 0.000 1.437 233 G CA 0.462 45.120 45.100 -0.737 0.000 0.886 233 G HN 1.729 nan 8.290 nan 0.000 0.509 234 A N 1.353 124.116 122.820 -0.094 0.000 2.311 234 A HA 0.671 4.992 4.320 0.002 0.000 0.306 234 A C -0.696 176.913 177.584 0.042 0.000 1.189 234 A CA -0.668 51.356 52.037 -0.020 0.000 0.791 234 A CB 0.903 19.876 19.000 -0.045 0.000 1.172 234 A HN 0.489 nan 8.150 nan 0.000 0.481 235 D N 2.415 122.862 120.400 0.077 0.000 2.383 235 D HA 0.218 4.858 4.640 0.002 0.000 0.252 235 D C -0.275 176.056 176.300 0.052 0.000 1.166 235 D CA 0.857 54.907 54.000 0.084 0.000 0.879 235 D CB 0.987 41.844 40.800 0.096 0.000 1.164 235 D HN 0.576 nan 8.370 nan 0.000 0.462 236 E N 1.383 121.611 120.200 0.048 0.000 2.331 236 E HA 0.452 4.803 4.350 0.002 0.000 0.243 236 E C 0.785 177.406 176.600 0.034 0.000 0.925 236 E CA -0.774 55.645 56.400 0.031 0.000 0.760 236 E CB 1.398 31.110 29.700 0.020 0.000 1.254 236 E HN 0.618 nan 8.360 nan 0.000 0.419 237 G N 2.498 111.317 108.800 0.032 0.000 2.536 237 G HA2 -0.427 3.534 3.960 0.002 0.000 0.280 237 G HA3 -0.427 3.534 3.960 0.002 0.000 0.280 237 G C 1.049 175.973 174.900 0.040 0.000 1.152 237 G CA 0.476 45.595 45.100 0.031 0.000 0.970 237 G HN 0.576 nan 8.290 nan 0.000 0.549 238 T N -0.500 114.079 114.554 0.041 0.000 3.148 238 T HA 0.425 4.776 4.350 0.002 0.000 0.253 238 T C 1.153 175.892 174.700 0.064 0.000 1.134 238 T CA 1.520 63.650 62.100 0.050 0.000 1.051 238 T CB 0.046 68.941 68.868 0.046 0.000 0.959 238 T HN 0.745 nan 8.240 nan 0.000 0.525 239 R N 0.020 120.560 120.500 0.066 0.000 2.950 239 R HA 0.674 5.015 4.340 0.002 0.000 0.253 239 R C -1.056 175.300 176.300 0.094 0.000 1.168 239 R CA -0.882 55.269 56.100 0.084 0.000 1.014 239 R CB 1.401 31.748 30.300 0.079 0.000 1.228 239 R HN 0.003 nan 8.270 nan 0.000 0.487 240 T N 0.658 115.283 114.554 0.117 0.000 2.841 240 T HA 0.468 4.819 4.350 0.002 0.000 0.285 240 T C -0.883 173.879 174.700 0.103 0.000 0.991 240 T CA -0.687 61.495 62.100 0.138 0.000 0.966 240 T CB 1.718 70.732 68.868 0.243 0.000 0.962 240 T HN 0.643 nan 8.240 nan 0.000 0.438 241 A N 4.199 127.053 122.820 0.057 0.000 2.276 241 A HA 0.705 5.026 4.320 0.002 0.000 0.300 241 A C 0.014 177.589 177.584 -0.016 0.000 1.235 241 A CA -0.570 51.483 52.037 0.026 0.000 0.867 241 A CB -0.049 18.953 19.000 0.003 0.000 1.137 241 A HN 0.855 nan 8.150 nan 0.000 0.527 242 L N 1.871 123.090 121.223 -0.007 0.000 2.399 242 L HA 0.427 4.768 4.340 0.002 0.000 0.266 242 L C 0.937 177.747 176.870 -0.101 0.000 1.114 242 L CA -0.305 54.477 54.840 -0.098 0.000 0.804 242 L CB 1.545 43.544 42.059 -0.101 0.000 1.146 242 L HN 0.650 nan 8.230 nan 0.000 0.451 243 S N 2.312 117.897 115.700 -0.192 0.000 2.448 243 S HA 0.610 5.081 4.470 0.002 0.000 0.320 243 S C -0.491 174.035 174.600 -0.123 0.000 1.071 243 S CA -0.728 57.383 58.200 -0.147 0.000 1.113 243 S CB 0.356 63.435 63.200 -0.202 0.000 0.972 243 S HN 0.409 nan 8.310 nan 0.000 0.465 244 V N 2.759 122.624 119.914 -0.082 0.000 3.158 244 V HA 0.857 4.978 4.120 0.002 0.000 0.315 244 V C -0.572 175.447 176.094 -0.125 0.000 1.148 244 V CA -0.833 61.402 62.300 -0.109 0.000 1.042 244 V CB 1.646 33.374 31.823 -0.159 0.000 1.101 244 V HN 0.466 nan 8.190 nan 0.000 0.448 245 V N 1.505 121.302 119.914 -0.195 0.000 2.495 245 V HA 0.828 4.949 4.120 0.002 0.000 0.298 245 V C 0.020 175.832 176.094 -0.471 0.000 1.031 245 V CA 0.416 62.490 62.300 -0.377 0.000 0.871 245 V CB 1.889 33.441 31.823 -0.451 0.000 0.988 245 V HN 1.334 nan 8.190 nan 0.000 0.432 246 T N 0.712 114.935 114.554 -0.552 0.000 2.923 246 T HA 0.570 4.920 4.350 0.002 0.000 0.311 246 T C -1.203 173.269 174.700 -0.380 0.000 1.183 246 T CA -0.699 61.264 62.100 -0.227 0.000 1.020 246 T CB 1.611 70.549 68.868 0.117 0.000 1.165 246 T HN 0.527 nan 8.240 nan 0.000 0.482 247 W N 2.540 123.810 121.300 -0.051 0.000 2.570 247 W HA 0.395 5.056 4.660 0.001 0.000 0.337 247 W C 0.672 177.294 176.519 0.171 0.000 1.067 247 W CA -0.872 56.431 57.345 -0.069 0.000 1.229 247 W CB 1.565 30.848 29.460 -0.295 0.000 1.355 247 W HN 0.905 nan 8.180 nan 0.000 0.555 248 N N -0.460 118.396 118.700 0.260 0.000 2.448 248 N HA 0.129 4.870 4.740 0.002 0.000 0.274 248 N C 0.606 176.218 175.510 0.169 0.000 1.239 248 N CA -0.552 52.605 53.050 0.178 0.000 0.982 248 N CB 0.883 39.422 38.487 0.086 0.000 1.199 248 N HN 0.143 nan 8.380 nan 0.000 0.576 249 S N -0.394 115.362 115.700 0.094 0.000 2.420 249 S HA -0.077 4.394 4.470 0.002 0.000 0.237 249 S C 1.045 175.684 174.600 0.065 0.000 1.023 249 S CA 1.081 59.322 58.200 0.068 0.000 0.991 249 S CB -0.145 63.073 63.200 0.031 0.000 0.792 249 S HN 0.467 nan 8.310 nan 0.000 0.488 250 K N 0.582 121.020 120.400 0.063 0.000 2.520 250 K HA 0.247 4.568 4.320 0.002 0.000 0.205 250 K C 1.162 177.799 176.600 0.060 0.000 1.035 250 K CA 0.322 56.639 56.287 0.050 0.000 1.188 250 K CB -0.221 32.302 32.500 0.038 0.000 0.894 250 K HN 0.416 nan 8.250 nan 0.000 0.497 251 G N 1.764 110.619 108.800 0.092 0.000 2.166 251 G HA2 -0.344 3.617 3.960 0.002 0.000 0.260 251 G HA3 -0.344 3.617 3.960 0.002 0.000 0.260 251 G C 0.168 175.162 174.900 0.156 0.000 0.986 251 G CA 0.632 45.793 45.100 0.102 0.000 0.683 251 G HN 0.378 nan 8.290 nan 0.000 0.527 252 K N 1.066 121.536 120.400 0.116 0.000 2.276 252 K HA 0.434 4.755 4.320 0.002 0.000 0.283 252 K C 0.437 176.998 176.600 -0.066 0.000 1.044 252 K CA -0.158 56.155 56.287 0.043 0.000 0.944 252 K CB 0.310 32.821 32.500 0.018 0.000 1.012 252 K HN 0.068 nan 8.250 nan 0.000 0.472 253 T N 4.873 119.238 114.554 -0.314 0.000 2.901 253 T HA 0.268 4.618 4.350 0.002 0.000 0.301 253 T C 0.147 174.364 174.700 -0.804 0.000 1.012 253 T CA 0.016 61.535 62.100 -0.968 0.000 1.135 253 T CB 0.199 68.248 68.868 -1.366 0.000 0.936 253 T HN 0.422 nan 8.240 nan 0.000 0.539 254 I N 2.374 122.535 120.570 -0.681 0.000 2.730 254 I HA 0.504 4.675 4.170 0.002 0.000 0.298 254 I C -0.218 175.755 176.117 -0.239 0.000 1.089 254 I CA -0.980 60.150 61.300 -0.285 0.000 1.041 254 I CB 2.472 40.389 38.000 -0.138 0.000 1.235 254 I HN 0.387 nan 8.210 nan 0.000 0.423 255 K N 3.319 123.706 120.400 -0.021 0.000 2.507 255 K HA 0.530 4.851 4.320 0.002 0.000 0.252 255 K C -1.393 175.205 176.600 -0.003 0.000 0.943 255 K CA -0.316 55.968 56.287 -0.006 0.000 0.808 255 K CB 1.757 34.325 32.500 0.112 0.000 1.142 255 K HN 0.596 nan 8.250 nan 0.000 0.426 256 T N 2.848 117.391 114.554 -0.019 0.000 2.758 256 T HA 0.304 4.655 4.350 0.002 0.000 0.285 256 T C -0.893 173.790 174.700 -0.029 0.000 0.981 256 T CA -0.345 61.750 62.100 -0.007 0.000 0.965 256 T CB 1.370 70.252 68.868 0.023 0.000 0.927 256 T HN 0.476 nan 8.240 nan 0.000 0.448 257 T N 6.231 120.763 114.554 -0.036 0.000 2.892 257 T HA 0.432 4.783 4.350 0.002 0.000 0.311 257 T C -2.221 172.445 174.700 -0.057 0.000 1.033 257 T CA -1.100 60.963 62.100 -0.062 0.000 0.991 257 T CB 1.219 70.047 68.868 -0.066 0.000 0.981 257 T HN 0.384 nan 8.240 nan 0.000 0.457 258 P HA 0.167 nan 4.420 nan 0.000 0.273 258 P C -0.037 177.230 177.300 -0.054 0.000 1.250 258 P CA -0.533 62.535 63.100 -0.052 0.000 0.793 258 P CB 0.859 32.529 31.700 -0.049 0.000 1.011 259 E N 0.059 120.235 120.200 -0.040 0.000 2.414 259 E HA 0.167 4.518 4.350 0.002 0.000 0.263 259 E C 0.789 177.366 176.600 -0.038 0.000 1.000 259 E CA 0.541 56.920 56.400 -0.036 0.000 0.914 259 E CB -0.402 29.283 29.700 -0.025 0.000 0.948 259 E HN 0.775 nan 8.360 nan 0.000 0.444 260 G N 3.716 112.492 108.800 -0.039 0.000 2.249 260 G HA2 -0.258 3.703 3.960 0.002 0.000 0.273 260 G HA3 -0.258 3.703 3.960 0.002 0.000 0.273 260 G C 0.234 175.101 174.900 -0.055 0.000 1.036 260 G CA 0.564 45.642 45.100 -0.037 0.000 0.824 260 G HN 0.571 nan 8.290 nan 0.000 0.504 261 T N 0.970 115.470 114.554 -0.090 0.000 2.870 261 T HA 0.436 4.787 4.350 0.002 0.000 0.300 261 T C 0.548 175.147 174.700 -0.167 0.000 0.989 261 T CA 0.639 62.648 62.100 -0.152 0.000 1.139 261 T CB 0.877 69.634 68.868 -0.184 0.000 0.920 261 T HN 0.656 nan 8.240 nan 0.000 0.537 262 E N 3.182 123.256 120.200 -0.210 0.000 2.145 262 E HA 0.305 4.656 4.350 0.002 0.000 0.270 262 E C -0.795 175.596 176.600 -0.349 0.000 0.906 262 E CA -0.856 55.447 56.400 -0.162 0.000 0.761 262 E CB 1.119 30.827 29.700 0.014 0.000 1.116 262 E HN 0.517 nan 8.360 nan 0.000 0.408 263 E N 3.454 123.476 120.200 -0.297 0.000 2.415 263 E HA 0.008 4.359 4.350 0.002 0.000 0.263 263 E C -0.619 175.951 176.600 -0.048 0.000 0.995 263 E CA 0.002 56.166 56.400 -0.394 0.000 0.915 263 E CB 0.561 29.854 29.700 -0.679 0.000 0.951 263 E HN 0.471 nan 8.360 nan 0.000 0.449 264 W N 0.000 121.357 121.300 0.095 0.000 2.388 264 W HA 0.000 4.661 4.660 0.002 0.000 0.303 264 W CA 0.000 57.450 57.345 0.174 0.000 1.226 264 W CB 0.000 29.559 29.460 0.165 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535