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 1kxf_1_A DATA FIRST_RESID 106 DATA SEQUENCE MALKLEADRL FDVKNEDGDV IGHALAMEGK VMKPLHVKGT IDHPVLSKLK DATA SEQUENCE FTKSSAYDME FAQLPVNMRS EAFTYTSEHP EGFYNWHHGA VQYSGGRFTI DATA SEQUENCE PRGVGGRGDS GRPIMDNSGR VVAIVLGGAD EGTRTALSVV TWNSKGKTIK DATA SEQUENCE TTPEGTEEW 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 106 M HA 0.000 nan 4.480 nan 0.000 0.227 106 M C 0.000 176.298 176.300 -0.003 0.000 1.140 106 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 106 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 107 A N 2.215 125.033 122.820 -0.003 0.000 2.330 107 A HA 0.838 5.159 4.320 0.001 0.000 0.327 107 A C -0.871 176.710 177.584 -0.005 0.000 1.155 107 A CA -0.414 51.621 52.037 -0.003 0.000 0.803 107 A CB 0.899 19.898 19.000 -0.002 0.000 1.208 107 A HN 0.384 nan 8.150 nan 0.000 0.477 108 L N 2.238 123.458 121.223 -0.005 0.000 2.333 108 L HA 0.440 4.781 4.340 0.001 0.000 0.280 108 L C 0.632 177.498 176.870 -0.007 0.000 1.004 108 L CA -0.563 54.273 54.840 -0.006 0.000 0.820 108 L CB 1.952 44.008 42.059 -0.006 0.000 1.247 108 L HN 0.737 nan 8.230 nan 0.000 0.416 109 K N 4.647 125.043 120.400 -0.007 0.000 2.278 109 K HA 0.279 4.600 4.320 0.001 0.000 0.237 109 K C -0.774 175.819 176.600 -0.012 0.000 1.229 109 K CA -0.175 56.108 56.287 -0.008 0.000 1.155 109 K CB -0.103 32.394 32.500 -0.006 0.000 1.590 109 K HN 0.562 nan 8.250 nan 0.000 0.290 110 L N 3.067 124.281 121.223 -0.014 0.000 2.260 110 L HA 0.238 4.579 4.340 0.001 0.000 0.289 110 L C -0.388 176.464 176.870 -0.029 0.000 1.057 110 L CA -0.070 54.758 54.840 -0.019 0.000 0.811 110 L CB 1.022 43.071 42.059 -0.016 0.000 1.184 110 L HN 0.435 nan 8.230 nan 0.000 0.429 111 E N 1.934 122.110 120.200 -0.041 0.000 2.393 111 E HA 0.635 4.985 4.350 0.001 0.000 0.273 111 E C -0.784 175.767 176.600 -0.082 0.000 0.918 111 E CA -0.852 55.507 56.400 -0.068 0.000 0.773 111 E CB 1.853 31.504 29.700 -0.082 0.000 1.275 111 E HN 0.622 nan 8.360 nan 0.000 0.451 112 A N 0.946 123.698 122.820 -0.112 0.000 2.409 112 A HA 0.131 4.452 4.320 0.001 0.000 0.246 112 A C -0.425 177.081 177.584 -0.131 0.000 1.099 112 A CA -0.055 51.920 52.037 -0.104 0.000 0.789 112 A CB 0.103 19.032 19.000 -0.118 0.000 1.053 112 A HN 0.541 nan 8.150 nan 0.000 0.503 113 D N 0.110 120.466 120.400 -0.075 0.000 2.393 113 D HA 0.431 5.071 4.640 0.001 0.000 0.232 113 D C 0.820 176.987 176.300 -0.222 0.000 1.192 113 D CA 0.277 54.210 54.000 -0.111 0.000 0.882 113 D CB 0.841 41.700 40.800 0.099 0.000 1.038 113 D HN 0.511 nan 8.370 nan 0.000 0.499 114 R N 0.949 121.176 120.500 -0.456 0.000 2.383 114 R HA 0.226 4.566 4.340 0.001 0.000 0.205 114 R C 0.021 176.030 176.300 -0.486 0.000 0.875 114 R CA -0.292 55.580 56.100 -0.379 0.000 1.039 114 R CB 0.573 30.572 30.300 -0.502 0.000 1.267 114 R HN 0.167 nan 8.270 nan 0.000 0.635 115 L N 1.213 122.111 121.223 -0.542 0.000 2.295 115 L HA 0.511 4.851 4.340 0.001 0.000 0.285 115 L C -1.321 175.221 176.870 -0.547 0.000 1.035 115 L CA -0.257 54.413 54.840 -0.284 0.000 0.806 115 L CB 0.884 42.924 42.059 -0.032 0.000 1.214 115 L HN -0.151 nan 8.230 nan 0.000 0.426 116 F N 1.474 121.551 119.950 0.212 0.000 2.588 116 F HA 0.481 5.009 4.527 0.001 0.000 0.314 116 F C -0.126 175.774 175.800 0.167 0.000 1.069 116 F CA -1.036 57.075 58.000 0.185 0.000 0.931 116 F CB 1.332 40.436 39.000 0.174 0.000 1.260 116 F HN 0.339 nan 8.300 nan 0.000 0.465 117 D N 0.984 121.547 120.400 0.272 0.000 2.283 117 D HA 0.498 5.139 4.640 0.001 0.000 0.248 117 D C -0.751 175.558 176.300 0.015 0.000 1.072 117 D CA -0.062 53.963 54.000 0.042 0.000 0.929 117 D CB 2.024 42.833 40.800 0.015 0.000 1.182 117 D HN 0.114 nan 8.370 nan 0.000 0.433 118 V N 2.306 122.158 119.914 -0.105 0.000 2.444 118 V HA 0.305 4.426 4.120 0.001 0.000 0.294 118 V C 0.115 176.154 176.094 -0.092 0.000 1.022 118 V CA -0.732 61.519 62.300 -0.082 0.000 0.850 118 V CB 1.583 33.346 31.823 -0.100 0.000 0.992 118 V HN 0.315 nan 8.190 nan 0.000 0.426 119 K N 3.100 123.465 120.400 -0.058 0.000 2.221 119 K HA 0.555 4.876 4.320 0.001 0.000 0.243 119 K C -0.419 176.158 176.600 -0.038 0.000 0.968 119 K CA -0.893 55.366 56.287 -0.046 0.000 0.846 119 K CB 1.772 34.255 32.500 -0.028 0.000 1.141 119 K HN 0.786 nan 8.250 nan 0.000 0.434 120 N N -0.019 118.664 118.700 -0.028 0.000 2.405 120 N HA -0.015 4.725 4.740 0.001 0.000 0.269 120 N C 0.715 176.215 175.510 -0.016 0.000 1.249 120 N CA -0.325 52.713 53.050 -0.020 0.000 0.974 120 N CB 0.324 38.804 38.487 -0.011 0.000 1.204 120 N HN 0.679 nan 8.380 nan 0.000 0.565 121 E N -0.926 119.267 120.200 -0.012 0.000 2.114 121 E HA -0.289 4.061 4.350 0.001 0.000 0.199 121 E C 0.134 176.729 176.600 -0.008 0.000 1.008 121 E CA 2.032 58.427 56.400 -0.010 0.000 0.810 121 E CB -0.197 29.499 29.700 -0.007 0.000 0.739 121 E HN 0.859 nan 8.360 nan 0.000 0.456 122 D N -2.640 117.757 120.400 -0.006 0.000 2.339 122 D HA 0.119 4.760 4.640 0.001 0.000 0.217 122 D C 0.999 177.296 176.300 -0.005 0.000 1.050 122 D CA 0.564 54.562 54.000 -0.005 0.000 0.856 122 D CB 0.769 41.567 40.800 -0.002 0.000 0.922 122 D HN 0.233 nan 8.370 nan 0.000 0.518 123 G N 0.076 108.871 108.800 -0.008 0.000 2.144 123 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 123 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 123 G C -0.485 174.408 174.900 -0.011 0.000 0.988 123 G CA -0.199 44.896 45.100 -0.009 0.000 0.659 123 G HN 0.339 nan 8.290 nan 0.000 0.522 124 D N 0.356 120.749 120.400 -0.012 0.000 2.345 124 D HA 0.367 5.007 4.640 0.001 0.000 0.247 124 D C 0.782 177.067 176.300 -0.026 0.000 1.108 124 D CA -0.020 53.973 54.000 -0.013 0.000 0.894 124 D CB 1.967 42.763 40.800 -0.007 0.000 1.203 124 D HN 0.065 nan 8.370 nan 0.000 0.430 125 V N 3.695 123.589 119.914 -0.033 0.000 2.439 125 V HA 0.041 4.161 4.120 0.001 0.000 0.271 125 V C 1.441 177.494 176.094 -0.068 0.000 1.040 125 V CA 0.028 62.284 62.300 -0.073 0.000 1.002 125 V CB 0.454 32.227 31.823 -0.084 0.000 1.000 125 V HN 0.445 nan 8.190 nan 0.000 0.477 126 I N 2.034 122.556 120.570 -0.081 0.000 4.082 126 I HA 0.726 4.896 4.170 0.001 0.000 0.337 126 I C 0.674 176.766 176.117 -0.041 0.000 1.352 126 I CA 0.213 61.492 61.300 -0.034 0.000 1.097 126 I CB 0.461 38.454 38.000 -0.011 0.000 1.048 126 I HN 0.640 nan 8.210 nan 0.000 0.393 127 G N 0.168 108.868 108.800 -0.167 0.000 2.325 127 G HA2 0.443 4.404 3.960 0.001 0.000 0.295 127 G HA3 0.443 4.404 3.960 0.001 0.000 0.295 127 G C -1.996 172.596 174.900 -0.512 0.000 1.274 127 G CA -0.727 44.277 45.100 -0.160 0.000 0.857 127 G HN 0.357 nan 8.290 nan 0.000 0.499 128 H N -1.044 118.060 119.070 0.058 0.000 2.961 128 H HA 0.798 5.355 4.556 0.001 0.000 0.371 128 H C 0.073 175.470 175.328 0.114 0.000 1.190 128 H CA 0.247 56.345 56.048 0.084 0.000 1.138 128 H CB 2.118 31.921 29.762 0.069 0.000 1.816 128 H HN 0.894 nan 8.280 nan 0.000 0.551 129 A N 1.503 124.504 122.820 0.301 0.000 2.380 129 A HA 0.783 5.104 4.320 0.001 0.000 0.315 129 A C -1.567 176.270 177.584 0.422 0.000 1.101 129 A CA -0.700 51.522 52.037 0.307 0.000 0.771 129 A CB 0.906 20.064 19.000 0.263 0.000 1.287 129 A HN 0.560 nan 8.150 nan 0.000 0.436 130 L N -1.409 120.045 121.223 0.386 0.000 2.434 130 L HA 0.929 5.269 4.340 0.001 0.000 0.260 130 L C -0.251 176.862 176.870 0.405 0.000 0.983 130 L CA -0.872 54.217 54.840 0.416 0.000 0.820 130 L CB 1.494 43.728 42.059 0.291 0.000 1.361 130 L HN 0.986 nan 8.230 nan 0.000 0.410 131 A N 4.095 127.192 122.820 0.461 0.000 2.269 131 A HA 0.813 5.134 4.320 0.001 0.000 0.302 131 A C -0.281 177.483 177.584 0.300 0.000 1.266 131 A CA -0.167 52.070 52.037 0.334 0.000 0.894 131 A CB 0.174 19.370 19.000 0.326 0.000 1.147 131 A HN 1.075 nan 8.150 nan 0.000 0.537 132 M N 2.652 122.363 119.600 0.185 0.000 2.373 132 M HA 0.338 4.818 4.480 0.001 0.000 0.290 132 M C -0.905 175.392 176.300 -0.006 0.000 1.143 132 M CA -0.122 55.260 55.300 0.138 0.000 0.949 132 M CB 1.375 34.060 32.600 0.142 0.000 1.756 132 M HN 0.713 nan 8.290 nan 0.000 0.494 133 E N 2.605 122.792 120.200 -0.022 0.000 2.328 133 E HA -0.224 4.127 4.350 0.001 0.000 0.233 133 E C 0.683 177.231 176.600 -0.086 0.000 1.219 133 E CA 1.775 58.122 56.400 -0.088 0.000 0.717 133 E CB -1.909 27.670 29.700 -0.202 0.000 1.210 133 E HN 1.304 nan 8.360 nan 0.000 0.381 134 G N -0.719 108.059 108.800 -0.037 0.000 2.179 134 G HA2 -0.348 3.613 3.960 0.001 0.000 0.260 134 G HA3 -0.348 3.613 3.960 0.001 0.000 0.260 134 G C 0.215 175.101 174.900 -0.024 0.000 0.977 134 G CA 0.874 45.956 45.100 -0.031 0.000 0.641 134 G HN 0.344 nan 8.290 nan 0.000 0.533 135 K N -0.635 119.757 120.400 -0.013 0.000 2.395 135 K HA 0.700 5.021 4.320 0.001 0.000 0.247 135 K C -0.461 176.182 176.600 0.071 0.000 0.973 135 K CA -0.961 55.338 56.287 0.020 0.000 0.828 135 K CB 2.956 35.471 32.500 0.025 0.000 1.272 135 K HN 0.094 nan 8.250 nan 0.000 0.439 136 V N 2.731 122.692 119.914 0.078 0.000 2.347 136 V HA 0.445 4.566 4.120 0.001 0.000 0.280 136 V C -0.180 176.091 176.094 0.294 0.000 1.021 136 V CA -0.728 61.668 62.300 0.160 0.000 0.847 136 V CB 0.550 32.431 31.823 0.097 0.000 0.990 136 V HN 0.746 nan 8.190 nan 0.000 0.444 137 M N 4.155 123.944 119.600 0.313 0.000 2.530 137 M HA 0.873 5.354 4.480 0.001 0.000 0.307 137 M C -1.078 175.396 176.300 0.291 0.000 1.161 137 M CA -0.801 54.711 55.300 0.353 0.000 0.903 137 M CB 2.671 35.452 32.600 0.301 0.000 1.711 137 M HN 0.660 nan 8.290 nan 0.000 0.451 138 K N 0.304 120.854 120.400 0.250 0.000 2.551 138 K HA 0.759 5.080 4.320 0.001 0.000 0.269 138 K C -3.436 173.216 176.600 0.087 0.000 0.949 138 K CA -1.759 54.609 56.287 0.136 0.000 0.849 138 K CB 1.840 34.367 32.500 0.044 0.000 1.411 138 K HN 0.268 nan 8.250 nan 0.000 0.432 139 P HA -0.049 nan 4.420 nan 0.000 0.265 139 P C 0.245 177.494 177.300 -0.085 0.000 1.193 139 P CA -0.436 62.639 63.100 -0.043 0.000 0.765 139 P CB 0.500 32.069 31.700 -0.218 0.000 0.823 140 L N 4.681 125.909 121.223 0.009 0.000 2.109 140 L HA -0.154 4.186 4.340 0.001 0.000 0.207 140 L C 2.250 179.124 176.870 0.007 0.000 1.086 140 L CA 1.627 56.477 54.840 0.017 0.000 0.760 140 L CB -1.281 40.823 42.059 0.075 0.000 0.910 140 L HN 0.527 nan 8.230 nan 0.000 0.437 141 H N -1.336 117.747 119.070 0.022 0.000 2.518 141 H HA -0.002 4.555 4.556 0.001 0.000 0.292 141 H C 0.155 175.493 175.328 0.017 0.000 1.068 141 H CA 0.694 56.751 56.048 0.016 0.000 1.275 141 H CB -0.908 28.864 29.762 0.017 0.000 1.375 141 H HN 0.239 nan 8.280 nan 0.000 0.563 142 V N 3.755 123.496 119.914 -0.287 0.000 2.356 142 V HA 0.073 4.194 4.120 0.001 0.000 0.258 142 V C 0.065 176.101 176.094 -0.097 0.000 1.065 142 V CA -0.414 61.773 62.300 -0.187 0.000 0.935 142 V CB 0.797 32.473 31.823 -0.245 0.000 1.061 142 V HN 0.203 nan 8.190 nan 0.000 0.484 143 K N 4.832 125.207 120.400 -0.042 0.000 2.257 143 K HA 0.682 5.003 4.320 0.001 0.000 0.270 143 K C 0.339 176.910 176.600 -0.047 0.000 1.098 143 K CA 0.060 56.321 56.287 -0.043 0.000 0.943 143 K CB 1.537 34.028 32.500 -0.015 0.000 1.316 143 K HN 0.841 nan 8.250 nan 0.000 0.447 144 G N 0.611 109.367 108.800 -0.073 0.000 2.561 144 G HA2 0.402 4.362 3.960 0.001 0.000 0.310 144 G HA3 0.402 4.362 3.960 0.001 0.000 0.310 144 G C -1.308 173.538 174.900 -0.090 0.000 1.292 144 G CA -0.486 44.574 45.100 -0.067 0.000 0.811 144 G HN 0.218 nan 8.290 nan 0.000 0.482 145 T N 0.705 115.214 114.554 -0.074 0.000 2.888 145 T HA 0.557 4.908 4.350 0.001 0.000 0.284 145 T C 0.253 174.914 174.700 -0.066 0.000 1.017 145 T CA -0.319 61.733 62.100 -0.079 0.000 1.022 145 T CB 1.658 70.498 68.868 -0.046 0.000 1.013 145 T HN 0.422 nan 8.240 nan 0.000 0.465 146 I N 2.404 122.928 120.570 -0.076 0.000 2.517 146 I HA 0.034 4.205 4.170 0.001 0.000 0.285 146 I C 0.579 176.717 176.117 0.034 0.000 1.106 146 I CA -0.178 61.109 61.300 -0.021 0.000 1.402 146 I CB 0.380 38.359 38.000 -0.035 0.000 1.399 146 I HN 0.627 nan 8.210 nan 0.000 0.535 147 D N 7.004 127.445 120.400 0.069 0.000 2.662 147 D HA -0.026 4.615 4.640 0.001 0.000 0.228 147 D C -0.449 175.930 176.300 0.132 0.000 1.093 147 D CA 0.711 54.758 54.000 0.079 0.000 1.075 147 D CB -0.248 40.597 40.800 0.075 0.000 1.122 147 D HN 0.344 nan 8.370 nan 0.000 0.475 148 H N 2.016 121.083 119.070 -0.005 0.000 3.154 148 H HA 0.158 4.714 4.556 0.001 0.000 0.330 148 H C -2.251 173.057 175.328 -0.033 0.000 1.033 148 H CA -1.212 54.819 56.048 -0.027 0.000 1.393 148 H CB 2.223 31.891 29.762 -0.156 0.000 1.951 148 H HN 0.011 nan 8.280 nan 0.000 0.466 149 P HA -0.137 nan 4.420 nan 0.000 0.218 149 P C 1.027 178.421 177.300 0.156 0.000 1.146 149 P CA 0.923 64.072 63.100 0.083 0.000 0.813 149 P CB 0.880 32.577 31.700 -0.005 0.000 0.778 150 V N -0.211 119.902 119.914 0.332 0.000 2.521 150 V HA -0.046 4.075 4.120 0.001 0.000 0.239 150 V C 2.797 178.893 176.094 0.003 0.000 1.053 150 V CA 0.721 63.095 62.300 0.124 0.000 1.073 150 V CB -1.033 30.843 31.823 0.088 0.000 0.746 150 V HN -0.059 nan 8.190 nan 0.000 0.476 151 L N 1.463 122.602 121.223 -0.141 0.000 2.127 151 L HA -0.153 4.187 4.340 0.001 0.000 0.211 151 L C 2.589 179.502 176.870 0.070 0.000 1.089 151 L CA 1.930 56.671 54.840 -0.166 0.000 0.757 151 L CB -0.836 40.952 42.059 -0.452 0.000 0.899 151 L HN 0.567 nan 8.230 nan 0.000 0.434 152 S N -0.863 114.881 115.700 0.074 0.000 2.515 152 S HA -0.083 4.388 4.470 0.001 0.000 0.231 152 S C 1.577 176.234 174.600 0.095 0.000 0.987 152 S CA 0.483 58.733 58.200 0.082 0.000 0.936 152 S CB -0.148 63.079 63.200 0.045 0.000 0.766 152 S HN 0.437 nan 8.310 nan 0.000 0.528 153 K N 0.614 121.062 120.400 0.080 0.000 2.358 153 K HA 0.347 4.668 4.320 0.001 0.000 0.197 153 K C 0.045 176.677 176.600 0.054 0.000 1.025 153 K CA -0.124 56.198 56.287 0.058 0.000 1.104 153 K CB 0.146 32.666 32.500 0.032 0.000 0.855 153 K HN 0.416 nan 8.250 nan 0.000 0.531 154 L N 1.399 122.665 121.223 0.071 0.000 2.453 154 L HA 0.202 4.543 4.340 0.001 0.000 0.261 154 L C 0.555 177.432 176.870 0.013 0.000 1.179 154 L CA -0.470 54.346 54.840 -0.040 0.000 0.813 154 L CB 0.346 42.269 42.059 -0.228 0.000 1.110 154 L HN -0.074 nan 8.230 nan 0.000 0.466 155 K N 1.678 122.021 120.400 -0.094 0.000 2.284 155 K HA 0.299 4.620 4.320 0.001 0.000 0.287 155 K C -1.260 175.242 176.600 -0.163 0.000 1.081 155 K CA -0.347 55.911 56.287 -0.049 0.000 0.910 155 K CB 0.325 32.785 32.500 -0.067 0.000 1.088 155 K HN 0.211 nan 8.250 nan 0.000 0.478 156 F N 2.045 121.925 119.950 -0.116 0.000 2.404 156 F HA 0.195 4.722 4.527 0.001 0.000 0.345 156 F C 0.780 176.427 175.800 -0.255 0.000 1.110 156 F CA -0.149 57.744 58.000 -0.179 0.000 1.130 156 F CB 1.745 40.668 39.000 -0.129 0.000 1.129 156 F HN 0.334 nan 8.300 nan 0.000 0.500 157 T N 3.892 118.229 114.554 -0.361 0.000 2.875 157 T HA 0.267 4.617 4.350 0.001 0.000 0.284 157 T C -0.274 174.171 174.700 -0.424 0.000 0.995 157 T CA -0.804 61.014 62.100 -0.470 0.000 1.060 157 T CB 1.143 69.528 68.868 -0.804 0.000 0.967 157 T HN 0.480 nan 8.240 nan 0.000 0.476 158 K N 1.101 121.412 120.400 -0.148 0.000 2.118 158 K HA 0.574 4.895 4.320 0.001 0.000 0.254 158 K C -0.653 176.020 176.600 0.122 0.000 0.961 158 K CA -0.633 55.657 56.287 0.005 0.000 0.876 158 K CB 1.203 33.715 32.500 0.019 0.000 1.077 158 K HN 0.524 nan 8.250 nan 0.000 0.440 159 S N 1.927 117.751 115.700 0.206 0.000 2.383 159 S HA 0.168 4.639 4.470 0.001 0.000 0.196 159 S C 0.019 174.722 174.600 0.171 0.000 1.364 159 S CA -0.670 57.686 58.200 0.261 0.000 1.212 159 S CB 0.563 64.028 63.200 0.441 0.000 1.171 159 S HN 0.694 nan 8.310 nan 0.000 0.456 160 S N 2.664 118.413 115.700 0.082 0.000 2.382 160 S HA -0.077 4.393 4.470 0.001 0.000 0.228 160 S C 2.287 176.854 174.600 -0.056 0.000 1.027 160 S CA 1.239 59.453 58.200 0.024 0.000 0.991 160 S CB -0.340 62.864 63.200 0.006 0.000 0.823 160 S HN 0.914 nan 8.310 nan 0.000 0.469 161 A N 0.219 122.946 122.820 -0.154 0.000 2.024 161 A HA -0.080 4.240 4.320 0.001 0.000 0.220 161 A C 1.296 178.487 177.584 -0.655 0.000 1.164 161 A CA 1.266 53.035 52.037 -0.447 0.000 0.643 161 A CB -0.513 18.102 19.000 -0.642 0.000 0.806 161 A HN 0.624 nan 8.150 nan 0.000 0.451 162 Y N -2.134 118.169 120.300 0.005 0.000 2.588 162 Y HA 0.270 4.821 4.550 0.001 0.000 0.247 162 Y C 0.482 176.383 175.900 0.001 0.000 1.157 162 Y CA -0.640 57.444 58.100 -0.027 0.000 1.215 162 Y CB 0.338 38.762 38.460 -0.059 0.000 1.245 162 Y HN 0.353 nan 8.280 nan 0.000 0.534 163 D N 0.263 120.741 120.400 0.130 0.000 2.837 163 D HA -0.174 4.467 4.640 0.001 0.000 0.230 163 D C -0.523 175.874 176.300 0.161 0.000 1.152 163 D CA 0.762 54.845 54.000 0.137 0.000 0.736 163 D CB -0.574 40.310 40.800 0.140 0.000 1.084 163 D HN 0.037 nan 8.370 nan 0.000 0.429 164 M N 0.232 119.957 119.600 0.208 0.000 2.598 164 M HA 0.532 5.012 4.480 0.001 0.000 0.317 164 M C -0.009 176.475 176.300 0.307 0.000 1.179 164 M CA -0.555 54.897 55.300 0.254 0.000 0.936 164 M CB 1.958 34.731 32.600 0.288 0.000 1.713 164 M HN 0.150 nan 8.290 nan 0.000 0.460 165 E N 2.186 122.585 120.200 0.332 0.000 2.290 165 E HA 0.664 5.014 4.350 0.001 0.000 0.274 165 E C -1.992 174.898 176.600 0.485 0.000 0.889 165 E CA -0.433 56.140 56.400 0.288 0.000 0.760 165 E CB 1.934 31.709 29.700 0.126 0.000 1.206 165 E HN 0.470 nan 8.360 nan 0.000 0.419 166 F N 1.714 121.863 119.950 0.331 0.000 2.662 166 F HA 0.938 5.465 4.527 0.001 0.000 0.312 166 F C -1.419 174.317 175.800 -0.108 0.000 1.113 166 F CA -0.900 57.224 58.000 0.206 0.000 0.951 166 F CB 1.133 40.199 39.000 0.109 0.000 1.344 166 F HN 0.466 nan 8.300 nan 0.000 0.462 167 A N 1.126 123.785 122.820 -0.269 0.000 2.556 167 A HA 0.611 4.931 4.320 0.001 0.000 0.294 167 A C -1.582 175.894 177.584 -0.180 0.000 1.091 167 A CA -0.899 50.840 52.037 -0.497 0.000 0.704 167 A CB 1.858 20.134 19.000 -1.207 0.000 1.300 167 A HN 0.987 nan 8.150 nan 0.000 0.406 168 Q N 1.113 120.824 119.800 -0.148 0.000 2.314 168 Q HA 0.440 4.781 4.340 0.001 0.000 0.258 168 Q C -0.977 174.958 176.000 -0.109 0.000 0.954 168 Q CA -0.243 55.514 55.803 -0.077 0.000 0.890 168 Q CB 0.512 29.218 28.738 -0.053 0.000 1.210 168 Q HN 0.703 nan 8.270 nan 0.000 0.410 169 L N 5.934 127.115 121.223 -0.070 0.000 2.456 169 L HA 0.188 4.528 4.340 0.001 0.000 0.272 169 L C -1.976 174.855 176.870 -0.065 0.000 1.189 169 L CA -1.744 53.054 54.840 -0.069 0.000 0.846 169 L CB 0.495 42.536 42.059 -0.031 0.000 1.111 169 L HN 0.572 nan 8.230 nan 0.000 0.475 170 P HA -0.048 nan 4.420 nan 0.000 0.268 170 P C 0.979 178.258 177.300 -0.034 0.000 1.205 170 P CA -0.308 62.760 63.100 -0.055 0.000 0.771 170 P CB 0.630 32.296 31.700 -0.056 0.000 0.858 171 V N 1.745 121.643 119.914 -0.026 0.000 2.311 171 V HA -0.383 3.737 4.120 0.001 0.000 0.256 171 V C 1.873 177.961 176.094 -0.011 0.000 1.077 171 V CA 2.484 64.773 62.300 -0.018 0.000 1.067 171 V CB -1.604 30.210 31.823 -0.014 0.000 0.659 171 V HN 0.689 nan 8.190 nan 0.000 0.451 172 N N 0.591 119.287 118.700 -0.008 0.000 2.062 172 N HA -0.180 4.561 4.740 0.001 0.000 0.191 172 N C 1.958 177.472 175.510 0.006 0.000 1.042 172 N CA 2.238 55.289 53.050 0.001 0.000 0.845 172 N CB -0.195 38.297 38.487 0.008 0.000 1.024 172 N HN 0.542 nan 8.380 nan 0.000 0.424 173 M N 0.589 120.192 119.600 0.005 0.000 2.446 173 M HA -0.022 4.459 4.480 0.001 0.000 0.263 173 M C 1.878 178.186 176.300 0.014 0.000 1.066 173 M CA 0.812 56.123 55.300 0.018 0.000 1.087 173 M CB -0.157 32.447 32.600 0.007 0.000 1.406 173 M HN 0.143 nan 8.290 nan 0.000 0.459 174 R N 0.312 120.813 120.500 0.000 0.000 2.211 174 R HA -0.131 4.210 4.340 0.001 0.000 0.240 174 R C 2.297 178.596 176.300 -0.002 0.000 1.144 174 R CA 1.791 57.889 56.100 -0.002 0.000 0.992 174 R CB -0.642 29.651 30.300 -0.010 0.000 0.869 174 R HN 0.503 nan 8.270 nan 0.000 0.462 175 S N 0.403 116.101 115.700 -0.003 0.000 2.406 175 S HA -0.046 4.425 4.470 0.001 0.000 0.224 175 S C 0.794 175.381 174.600 -0.021 0.000 1.030 175 S CA 0.288 58.482 58.200 -0.010 0.000 0.958 175 S CB 0.071 63.267 63.200 -0.008 0.000 0.811 175 S HN 0.112 nan 8.310 nan 0.000 0.489 176 E N 2.221 122.414 120.200 -0.012 0.000 1.842 176 E HA 0.660 5.010 4.350 0.001 0.000 0.278 176 E C -0.388 176.185 176.600 -0.045 0.000 1.171 176 E CA 0.109 56.489 56.400 -0.033 0.000 1.127 176 E CB 0.100 29.807 29.700 0.012 0.000 1.100 176 E HN 0.584 nan 8.360 nan 0.000 0.456 177 A N 1.718 124.483 122.820 -0.091 0.000 2.604 177 A HA 0.573 4.894 4.320 0.001 0.000 0.295 177 A C -1.098 176.431 177.584 -0.093 0.000 1.067 177 A CA -0.880 51.116 52.037 -0.068 0.000 0.683 177 A CB 0.576 19.595 19.000 0.032 0.000 1.281 177 A HN 0.265 nan 8.150 nan 0.000 0.407 178 F N 0.724 120.691 119.950 0.029 0.000 2.440 178 F HA 0.496 5.024 4.527 0.001 0.000 0.323 178 F C 1.290 177.105 175.800 0.025 0.000 1.192 178 F CA 0.744 58.761 58.000 0.029 0.000 1.252 178 F CB 1.072 40.099 39.000 0.046 0.000 1.214 178 F HN 0.447 nan 8.300 nan 0.000 0.578 179 T N 0.904 115.617 114.554 0.266 0.000 2.829 179 T HA 0.295 4.646 4.350 0.001 0.000 0.280 179 T C -1.354 173.446 174.700 0.166 0.000 0.999 179 T CA -0.415 61.777 62.100 0.152 0.000 0.983 179 T CB 0.982 69.907 68.868 0.095 0.000 0.968 179 T HN 0.375 nan 8.240 nan 0.000 0.446 180 Y N 1.384 121.680 120.300 -0.007 0.000 2.488 180 Y HA 0.637 5.187 4.550 0.001 0.000 0.325 180 Y C 0.215 176.132 175.900 0.028 0.000 1.204 180 Y CA -0.350 57.742 58.100 -0.013 0.000 1.229 180 Y CB 1.809 40.195 38.460 -0.122 0.000 1.274 180 Y HN 0.606 nan 8.280 nan 0.000 0.493 181 T N 1.852 115.955 114.554 -0.753 0.000 2.971 181 T HA 0.269 4.620 4.350 0.001 0.000 0.304 181 T C -0.079 174.353 174.700 -0.445 0.000 1.038 181 T CA -0.088 61.791 62.100 -0.368 0.000 1.007 181 T CB 0.580 69.358 68.868 -0.150 0.000 1.055 181 T HN 0.714 nan 8.240 nan 0.000 0.451 182 S N 2.773 118.444 115.700 -0.048 0.000 2.575 182 S HA 0.236 4.707 4.470 0.001 0.000 0.215 182 S C 0.172 174.580 174.600 -0.319 0.000 0.966 182 S CA -0.291 57.947 58.200 0.064 0.000 0.911 182 S CB 0.075 63.381 63.200 0.176 0.000 0.780 182 S HN 0.625 nan 8.310 nan 0.000 0.514 183 E N 2.540 122.628 120.200 -0.187 0.000 2.109 183 E HA 0.318 4.669 4.350 0.001 0.000 0.278 183 E C -1.063 175.509 176.600 -0.047 0.000 0.954 183 E CA -0.294 55.985 56.400 -0.202 0.000 0.779 183 E CB 0.855 30.523 29.700 -0.053 0.000 1.093 183 E HN 0.681 nan 8.360 nan 0.000 0.401 184 H N 1.898 120.992 119.070 0.041 0.000 2.569 184 H HA 0.260 4.817 4.556 0.001 0.000 0.247 184 H C -2.143 173.326 175.328 0.235 0.000 1.346 184 H CA -1.819 54.278 56.048 0.080 0.000 1.502 184 H CB 0.637 30.231 29.762 -0.279 0.000 1.512 184 H HN 0.259 nan 8.280 nan 0.000 0.502 185 P HA -0.001 nan 4.420 nan 0.000 0.271 185 P C 0.104 177.613 177.300 0.350 0.000 1.233 185 P CA -0.246 63.000 63.100 0.244 0.000 0.789 185 P CB 1.602 33.387 31.700 0.142 0.000 0.951 186 E N -0.275 120.042 120.200 0.196 0.000 2.422 186 E HA 0.365 4.716 4.350 0.001 0.000 0.260 186 E C 0.744 177.396 176.600 0.087 0.000 1.108 186 E CA 0.574 57.044 56.400 0.116 0.000 0.943 186 E CB 0.071 29.728 29.700 -0.071 0.000 0.961 186 E HN 0.793 nan 8.360 nan 0.000 0.443 187 G N 0.625 109.424 108.800 -0.002 0.000 2.302 187 G HA2 0.007 3.968 3.960 0.001 0.000 0.264 187 G HA3 0.007 3.968 3.960 0.001 0.000 0.264 187 G C -1.609 173.120 174.900 -0.285 0.000 1.335 187 G CA -1.038 43.990 45.100 -0.120 0.000 0.982 187 G HN 0.306 nan 8.290 nan 0.000 0.473 188 F N 0.063 119.959 119.950 -0.090 0.000 2.470 188 F HA 0.862 5.390 4.527 0.001 0.000 0.329 188 F C 0.080 175.694 175.800 -0.309 0.000 1.072 188 F CA -0.287 57.691 58.000 -0.036 0.000 0.989 188 F CB 1.904 40.909 39.000 0.008 0.000 1.193 188 F HN 0.466 nan 8.300 nan 0.000 0.481 189 Y N 0.047 120.543 120.300 0.327 0.000 2.665 189 Y HA 0.428 4.979 4.550 0.001 0.000 0.336 189 Y C -0.392 175.642 175.900 0.224 0.000 1.085 189 Y CA -1.317 56.913 58.100 0.216 0.000 1.096 189 Y CB 1.617 40.171 38.460 0.156 0.000 1.301 189 Y HN 0.404 nan 8.280 nan 0.000 0.493 190 N N 1.185 120.090 118.700 0.342 0.000 2.319 190 N HA 0.360 5.101 4.740 0.001 0.000 0.305 190 N C -1.571 174.157 175.510 0.364 0.000 1.103 190 N CA -0.469 52.762 53.050 0.301 0.000 0.815 190 N CB 2.692 41.299 38.487 0.200 0.000 1.288 190 N HN 0.720 nan 8.380 nan 0.000 0.493 191 W N 1.121 122.473 121.300 0.087 0.000 2.988 191 W HA 0.293 4.954 4.660 0.001 0.000 0.355 191 W C 0.664 177.202 176.519 0.030 0.000 1.233 191 W CA -0.476 56.904 57.345 0.058 0.000 1.176 191 W CB -0.300 29.204 29.460 0.074 0.000 1.477 191 W HN 0.601 nan 8.180 nan 0.000 0.582 192 H N 0.274 119.122 119.070 -0.370 0.000 2.394 192 H HA -0.208 4.348 4.556 0.001 0.000 0.297 192 H C 1.096 175.906 175.328 -0.864 0.000 1.113 192 H CA 2.658 58.291 56.048 -0.692 0.000 1.277 192 H CB 0.059 29.265 29.762 -0.927 0.000 1.370 192 H HN 0.362 nan 8.280 nan 0.000 0.506 193 H N -0.850 117.615 119.070 -1.007 0.000 2.539 193 H HA 0.213 4.770 4.556 0.001 0.000 0.269 193 H C 1.382 176.612 175.328 -0.163 0.000 0.980 193 H CA 0.683 56.380 56.048 -0.585 0.000 1.152 193 H CB 1.020 30.470 29.762 -0.520 0.000 1.407 193 H HN 0.596 nan 8.280 nan 0.000 0.564 194 G N 0.339 109.184 108.800 0.074 0.000 2.217 194 G HA2 0.080 4.041 3.960 0.001 0.000 0.126 194 G HA3 0.080 4.041 3.960 0.001 0.000 0.126 194 G C -1.106 174.021 174.900 0.379 0.000 1.293 194 G CA -0.354 44.865 45.100 0.199 0.000 1.219 194 G HN 0.441 nan 8.290 nan 0.000 0.477 195 A N -0.533 122.482 122.820 0.325 0.000 2.327 195 A HA 0.737 5.058 4.320 0.001 0.000 0.283 195 A C -0.171 177.673 177.584 0.434 0.000 1.127 195 A CA -0.016 52.230 52.037 0.350 0.000 0.810 195 A CB 1.221 20.327 19.000 0.177 0.000 1.066 195 A HN 1.654 nan 8.150 nan 0.000 0.492 196 V N 2.845 123.022 119.914 0.439 0.000 2.487 196 V HA 0.368 4.489 4.120 0.001 0.000 0.298 196 V C -0.006 176.332 176.094 0.406 0.000 1.028 196 V CA -0.561 61.913 62.300 0.291 0.000 0.860 196 V CB 1.419 33.277 31.823 0.058 0.000 0.991 196 V HN 1.004 nan 8.190 nan 0.000 0.427 197 Q N 3.146 123.087 119.800 0.234 0.000 2.241 197 Q HA 0.427 4.768 4.340 0.001 0.000 0.254 197 Q C -1.909 174.124 176.000 0.055 0.000 0.917 197 Q CA -0.619 55.098 55.803 -0.144 0.000 0.919 197 Q CB 1.528 30.085 28.738 -0.302 0.000 1.237 197 Q HN 0.740 nan 8.270 nan 0.000 0.434 198 Y N 2.486 122.695 120.300 -0.151 0.000 2.376 198 Y HA 0.468 5.019 4.550 0.001 0.000 0.326 198 Y C -1.533 174.208 175.900 -0.264 0.000 0.970 198 Y CA -0.393 57.531 58.100 -0.294 0.000 1.248 198 Y CB 1.215 39.451 38.460 -0.373 0.000 1.117 198 Y HN 0.604 nan 8.280 nan 0.000 0.476 199 S N 2.654 117.961 115.700 -0.656 0.000 2.535 199 S HA 0.558 5.029 4.470 0.001 0.000 0.272 199 S C 0.108 174.408 174.600 -0.500 0.000 1.149 199 S CA -0.495 57.377 58.200 -0.545 0.000 0.888 199 S CB 1.628 64.646 63.200 -0.304 0.000 1.110 199 S HN 1.316 nan 8.310 nan 0.000 0.463 200 G N 0.746 109.290 108.800 -0.426 0.000 2.176 200 G HA2 0.094 4.055 3.960 0.001 0.000 0.252 200 G HA3 0.094 4.055 3.960 0.001 0.000 0.252 200 G C 1.152 175.868 174.900 -0.307 0.000 1.024 200 G CA 0.801 45.726 45.100 -0.293 0.000 0.755 200 G HN 2.212 nan 8.290 nan 0.000 0.507 201 G N -1.762 106.750 108.800 -0.479 0.000 2.184 201 G HA2 -0.246 3.714 3.960 0.001 0.000 0.264 201 G HA3 -0.246 3.714 3.960 0.001 0.000 0.264 201 G C 0.350 175.133 174.900 -0.195 0.000 0.975 201 G CA 1.234 46.162 45.100 -0.287 0.000 0.642 201 G HN 1.200 nan 8.290 nan 0.000 0.536 202 R N -0.961 119.340 120.500 -0.331 0.000 2.711 202 R HA 0.688 5.029 4.340 0.001 0.000 0.284 202 R C -0.952 175.276 176.300 -0.119 0.000 0.968 202 R CA -0.811 55.211 56.100 -0.131 0.000 0.924 202 R CB 1.077 31.328 30.300 -0.082 0.000 1.162 202 R HN 0.042 nan 8.270 nan 0.000 0.465 203 F N 1.156 121.182 119.950 0.126 0.000 2.410 203 F HA 0.382 4.910 4.527 0.001 0.000 0.349 203 F C 0.654 176.441 175.800 -0.022 0.000 1.117 203 F CA -0.188 57.853 58.000 0.068 0.000 1.104 203 F CB 1.863 40.817 39.000 -0.077 0.000 1.122 203 F HN 0.461 nan 8.300 nan 0.000 0.483 204 T N 2.477 117.125 114.554 0.156 0.000 2.906 204 T HA 0.906 5.256 4.350 0.001 0.000 0.295 204 T C -0.579 174.188 174.700 0.112 0.000 1.075 204 T CA -0.793 61.367 62.100 0.100 0.000 1.005 204 T CB 2.034 70.944 68.868 0.070 0.000 1.136 204 T HN 0.552 nan 8.240 nan 0.000 0.498 205 I N -2.687 117.958 120.570 0.126 0.000 3.264 205 I HA 0.765 4.936 4.170 0.001 0.000 0.315 205 I C -3.249 172.974 176.117 0.177 0.000 1.154 205 I CA -3.527 57.878 61.300 0.174 0.000 0.962 205 I CB 1.859 39.978 38.000 0.197 0.000 1.265 205 I HN 0.329 nan 8.210 nan 0.000 0.463 206 P HA 0.179 nan 4.420 nan 0.000 0.271 206 P C -0.967 176.410 177.300 0.128 0.000 1.218 206 P CA -0.332 62.852 63.100 0.140 0.000 0.780 206 P CB 0.528 32.304 31.700 0.126 0.000 0.901 207 R N 1.968 122.529 120.500 0.102 0.000 2.679 207 R HA 0.276 4.617 4.340 0.001 0.000 0.268 207 R C 0.858 177.195 176.300 0.061 0.000 1.044 207 R CA 0.982 57.136 56.100 0.092 0.000 1.105 207 R CB -0.739 29.606 30.300 0.075 0.000 0.989 207 R HN 0.794 nan 8.270 nan 0.000 0.447 208 G N 1.754 110.580 108.800 0.043 0.000 2.160 208 G HA2 -0.232 3.729 3.960 0.001 0.000 0.251 208 G HA3 -0.232 3.729 3.960 0.001 0.000 0.251 208 G C 0.169 175.040 174.900 -0.048 0.000 1.008 208 G CA 0.195 45.293 45.100 -0.004 0.000 0.724 208 G HN 0.464 nan 8.290 nan 0.000 0.514 209 V N -0.619 119.264 119.914 -0.052 0.000 3.090 209 V HA 0.472 4.593 4.120 0.001 0.000 0.237 209 V C 1.907 177.819 176.094 -0.303 0.000 1.209 209 V CA 1.304 63.528 62.300 -0.127 0.000 1.209 209 V CB 0.263 32.101 31.823 0.025 0.000 0.971 209 V HN 0.789 nan 8.190 nan 0.000 0.477 210 G N -0.679 107.944 108.800 -0.295 0.000 2.451 210 G HA2 0.627 4.588 3.960 0.001 0.000 0.303 210 G HA3 0.627 4.588 3.960 0.001 0.000 0.303 210 G C -0.105 173.986 174.900 -1.348 0.000 1.166 210 G CA 0.391 45.016 45.100 -0.791 0.000 0.884 210 G HN 0.701 nan 8.290 nan 0.000 0.514 211 G N -0.566 107.271 108.800 -1.604 0.000 2.356 211 G HA2 0.367 4.328 3.960 0.001 0.000 0.281 211 G HA3 0.367 4.328 3.960 0.001 0.000 0.281 211 G C -0.800 173.756 174.900 -0.573 0.000 1.246 211 G CA -1.061 43.291 45.100 -1.247 0.000 0.889 211 G HN 0.637 nan 8.290 nan 0.000 0.486 212 R N 0.157 120.542 120.500 -0.192 0.000 2.538 212 R HA 0.388 4.729 4.340 0.001 0.000 0.282 212 R C 1.396 177.717 176.300 0.035 0.000 1.009 212 R CA 2.102 58.219 56.100 0.029 0.000 1.063 212 R CB 0.198 30.527 30.300 0.048 0.000 0.945 212 R HN 1.902 nan 8.270 nan 0.000 0.414 213 G N 3.064 111.934 108.800 0.117 0.000 2.278 213 G HA2 -0.204 3.757 3.960 0.001 0.000 0.210 213 G HA3 -0.204 3.757 3.960 0.001 0.000 0.210 213 G C 0.441 175.508 174.900 0.279 0.000 1.000 213 G CA 0.107 45.283 45.100 0.127 0.000 0.635 213 G HN 0.659 nan 8.290 nan 0.000 0.495 214 D N 1.093 121.668 120.400 0.290 0.000 2.355 214 D HA 0.205 4.846 4.640 0.001 0.000 0.218 214 D C 1.126 177.746 176.300 0.532 0.000 1.004 214 D CA 0.641 54.894 54.000 0.421 0.000 0.880 214 D CB 0.270 41.348 40.800 0.464 0.000 0.911 214 D HN 0.317 nan 8.370 nan 0.000 0.528 215 S N -0.711 115.271 115.700 0.469 0.000 2.516 215 S HA 0.367 4.837 4.470 0.001 0.000 0.282 215 S C 1.376 176.146 174.600 0.283 0.000 1.286 215 S CA 0.549 58.969 58.200 0.366 0.000 1.066 215 S CB 1.032 64.396 63.200 0.274 0.000 0.884 215 S HN 0.449 nan 8.310 nan 0.000 0.491 216 G N 3.739 112.678 108.800 0.233 0.000 2.194 216 G HA2 -0.207 3.753 3.960 0.001 0.000 0.236 216 G HA3 -0.207 3.753 3.960 0.001 0.000 0.236 216 G C -0.001 175.016 174.900 0.194 0.000 0.987 216 G CA -0.428 44.793 45.100 0.202 0.000 0.635 216 G HN 0.654 nan 8.290 nan 0.000 0.520 217 R N 1.690 122.320 120.500 0.216 0.000 2.491 217 R HA 0.408 4.749 4.340 0.001 0.000 0.283 217 R C -2.278 174.095 176.300 0.123 0.000 1.072 217 R CA -0.998 55.181 56.100 0.132 0.000 1.048 217 R CB 0.866 31.295 30.300 0.215 0.000 0.983 217 R HN 0.253 nan 8.270 nan 0.000 0.450 218 P HA 0.262 nan 4.420 nan 0.000 0.284 218 P C -0.566 176.716 177.300 -0.030 0.000 1.258 218 P CA -0.380 62.665 63.100 -0.091 0.000 0.824 218 P CB 1.087 32.584 31.700 -0.337 0.000 1.038 219 I N 3.002 123.484 120.570 -0.146 0.000 2.354 219 I HA 0.338 4.509 4.170 0.001 0.000 0.292 219 I C 0.831 176.870 176.117 -0.130 0.000 0.989 219 I CA -0.613 60.592 61.300 -0.159 0.000 1.188 219 I CB 0.987 38.686 38.000 -0.502 0.000 1.342 219 I HN 0.122 nan 8.210 nan 0.000 0.457 220 M N 4.033 123.654 119.600 0.035 0.000 2.777 220 M HA 0.584 5.065 4.480 0.001 0.000 0.307 220 M C -1.175 175.282 176.300 0.262 0.000 1.228 220 M CA -0.885 54.468 55.300 0.089 0.000 0.871 220 M CB 1.722 34.372 32.600 0.085 0.000 1.721 220 M HN 0.390 nan 8.290 nan 0.000 0.487 221 D N 0.066 120.607 120.400 0.235 0.000 2.440 221 D HA 0.275 4.915 4.640 0.001 0.000 0.258 221 D C 0.200 176.571 176.300 0.118 0.000 1.092 221 D CA -0.589 53.552 54.000 0.234 0.000 1.016 221 D CB 0.356 41.308 40.800 0.254 0.000 1.141 221 D HN 0.474 nan 8.370 nan 0.000 0.552 222 N N -0.555 118.181 118.700 0.061 0.000 2.364 222 N HA -0.133 4.608 4.740 0.001 0.000 0.183 222 N C 1.213 176.755 175.510 0.054 0.000 1.022 222 N CA 1.167 54.245 53.050 0.048 0.000 0.883 222 N CB -0.328 38.171 38.487 0.020 0.000 0.965 222 N HN 0.570 nan 8.380 nan 0.000 0.438 223 S N -1.261 114.475 115.700 0.060 0.000 2.593 223 S HA 0.294 4.764 4.470 0.001 0.000 0.217 223 S C 1.355 175.997 174.600 0.070 0.000 0.966 223 S CA 0.242 58.475 58.200 0.055 0.000 0.914 223 S CB 0.080 63.309 63.200 0.048 0.000 0.776 223 S HN 0.384 nan 8.310 nan 0.000 0.523 224 G N 1.330 110.184 108.800 0.091 0.000 2.136 224 G HA2 -0.255 3.705 3.960 0.001 0.000 0.242 224 G HA3 -0.255 3.705 3.960 0.001 0.000 0.242 224 G C 0.008 175.004 174.900 0.159 0.000 0.989 224 G CA -0.212 44.964 45.100 0.126 0.000 0.682 224 G HN 0.579 nan 8.290 nan 0.000 0.522 225 R N -0.657 119.909 120.500 0.110 0.000 2.536 225 R HA 0.586 4.927 4.340 0.001 0.000 0.279 225 R C 0.336 176.645 176.300 0.015 0.000 1.001 225 R CA -0.759 55.390 56.100 0.081 0.000 1.027 225 R CB 1.704 32.019 30.300 0.025 0.000 1.096 225 R HN 0.068 nan 8.270 nan 0.000 0.502 226 V N 2.519 122.415 119.914 -0.029 0.000 2.583 226 V HA 0.050 4.171 4.120 0.001 0.000 0.287 226 V C 0.776 176.693 176.094 -0.295 0.000 1.051 226 V CA 0.012 62.246 62.300 -0.110 0.000 1.010 226 V CB 1.591 33.380 31.823 -0.057 0.000 0.988 226 V HN 0.653 nan 8.190 nan 0.000 0.478 227 V N 3.072 122.806 119.914 -0.300 0.000 3.484 227 V HA 0.608 4.728 4.120 0.001 0.000 0.252 227 V C 0.533 176.415 176.094 -0.354 0.000 1.282 227 V CA 1.113 63.117 62.300 -0.493 0.000 1.104 227 V CB 0.798 32.301 31.823 -0.532 0.000 0.868 227 V HN 1.004 nan 8.190 nan 0.000 0.457 228 A N -0.452 122.225 122.820 -0.238 0.000 2.567 228 A HA 0.726 5.046 4.320 0.001 0.000 0.291 228 A C -1.745 175.740 177.584 -0.165 0.000 1.048 228 A CA -0.396 51.505 52.037 -0.227 0.000 0.661 228 A CB 1.111 19.682 19.000 -0.715 0.000 1.288 228 A HN 0.061 nan 8.150 nan 0.000 0.424 229 I N 1.136 121.639 120.570 -0.110 0.000 2.436 229 I HA 0.407 4.577 4.170 0.001 0.000 0.289 229 I C -0.444 175.629 176.117 -0.072 0.000 1.010 229 I CA -1.074 60.201 61.300 -0.042 0.000 1.098 229 I CB 1.998 40.032 38.000 0.057 0.000 1.266 229 I HN 0.411 nan 8.210 nan 0.000 0.434 230 V N 7.024 126.930 119.914 -0.013 0.000 2.614 230 V HA 0.154 4.275 4.120 0.001 0.000 0.291 230 V C 0.835 176.981 176.094 0.087 0.000 1.049 230 V CA 0.187 62.497 62.300 0.017 0.000 1.038 230 V CB 1.353 33.276 31.823 0.167 0.000 0.980 230 V HN 0.676 nan 8.190 nan 0.000 0.481 231 L N 3.043 124.271 121.223 0.008 0.000 2.624 231 L HA 0.586 4.927 4.340 0.001 0.000 0.222 231 L C 0.997 177.839 176.870 -0.047 0.000 1.046 231 L CA 0.801 55.687 54.840 0.075 0.000 0.872 231 L CB 0.505 42.580 42.059 0.026 0.000 1.190 231 L HN 0.838 nan 8.230 nan 0.000 0.487 232 G N -1.006 107.530 108.800 -0.441 0.000 2.428 232 G HA2 0.520 4.481 3.960 0.001 0.000 0.304 232 G HA3 0.520 4.481 3.960 0.001 0.000 0.304 232 G C -1.732 172.276 174.900 -1.487 0.000 1.303 232 G CA 0.062 44.462 45.100 -1.166 0.000 0.825 232 G HN 0.110 nan 8.290 nan 0.000 0.484 233 G N -1.743 106.130 108.800 -1.544 0.000 2.704 233 G HA2 0.814 4.774 3.960 0.001 0.000 0.293 233 G HA3 0.814 4.774 3.960 0.001 0.000 0.293 233 G C -1.182 173.588 174.900 -0.216 0.000 1.421 233 G CA 0.414 45.083 45.100 -0.719 0.000 0.870 233 G HN 1.793 nan 8.290 nan 0.000 0.492 234 A N 1.183 123.961 122.820 -0.070 0.000 2.340 234 A HA 0.657 4.978 4.320 0.001 0.000 0.297 234 A C -0.856 176.760 177.584 0.053 0.000 1.195 234 A CA -0.658 51.377 52.037 -0.004 0.000 0.769 234 A CB 0.922 19.900 19.000 -0.036 0.000 1.163 234 A HN 0.469 nan 8.150 nan 0.000 0.472 235 D N 2.244 122.695 120.400 0.086 0.000 2.390 235 D HA 0.276 4.917 4.640 0.001 0.000 0.249 235 D C -0.223 176.109 176.300 0.053 0.000 1.144 235 D CA 0.839 54.891 54.000 0.087 0.000 0.880 235 D CB 1.017 41.873 40.800 0.094 0.000 1.182 235 D HN 0.584 nan 8.370 nan 0.000 0.451 236 E N 1.155 121.383 120.200 0.048 0.000 2.325 236 E HA 0.463 4.813 4.350 0.001 0.000 0.248 236 E C 0.712 177.332 176.600 0.033 0.000 0.912 236 E CA -0.788 55.631 56.400 0.031 0.000 0.782 236 E CB 1.469 31.180 29.700 0.020 0.000 1.264 236 E HN 0.595 nan 8.360 nan 0.000 0.417 237 G N 2.523 111.342 108.800 0.031 0.000 2.561 237 G HA2 -0.425 3.536 3.960 0.001 0.000 0.289 237 G HA3 -0.425 3.536 3.960 0.001 0.000 0.289 237 G C 1.025 175.948 174.900 0.039 0.000 1.169 237 G CA 0.508 45.626 45.100 0.030 0.000 0.980 237 G HN 0.610 nan 8.290 nan 0.000 0.550 238 T N -0.542 114.036 114.554 0.040 0.000 3.148 238 T HA 0.474 4.825 4.350 0.001 0.000 0.253 238 T C 1.080 175.817 174.700 0.063 0.000 1.134 238 T CA 1.399 63.528 62.100 0.048 0.000 1.051 238 T CB 0.039 68.934 68.868 0.045 0.000 0.959 238 T HN 0.745 nan 8.240 nan 0.000 0.525 239 R N -0.108 120.431 120.500 0.065 0.000 2.930 239 R HA 0.666 5.007 4.340 0.001 0.000 0.257 239 R C -1.107 175.249 176.300 0.093 0.000 1.107 239 R CA -0.880 55.270 56.100 0.083 0.000 0.999 239 R CB 1.524 31.870 30.300 0.077 0.000 1.209 239 R HN 0.005 nan 8.270 nan 0.000 0.486 240 T N 0.694 115.319 114.554 0.119 0.000 2.841 240 T HA 0.512 4.863 4.350 0.001 0.000 0.285 240 T C -0.920 173.844 174.700 0.106 0.000 0.991 240 T CA -0.664 61.522 62.100 0.144 0.000 0.966 240 T CB 1.720 70.742 68.868 0.257 0.000 0.962 240 T HN 0.638 nan 8.240 nan 0.000 0.438 241 A N 3.972 126.827 122.820 0.058 0.000 2.274 241 A HA 0.754 5.074 4.320 0.001 0.000 0.309 241 A C -0.140 177.429 177.584 -0.025 0.000 1.226 241 A CA -0.663 51.389 52.037 0.025 0.000 0.853 241 A CB 0.143 19.145 19.000 0.004 0.000 1.146 241 A HN 0.855 nan 8.150 nan 0.000 0.518 242 L N 1.864 123.073 121.223 -0.024 0.000 2.350 242 L HA 0.425 4.766 4.340 0.001 0.000 0.275 242 L C 0.904 177.701 176.870 -0.122 0.000 1.099 242 L CA -0.350 54.414 54.840 -0.126 0.000 0.808 242 L CB 1.563 43.542 42.059 -0.133 0.000 1.149 242 L HN 0.661 nan 8.230 nan 0.000 0.442 243 S N 2.716 118.286 115.700 -0.217 0.000 2.430 243 S HA 0.603 5.073 4.470 0.001 0.000 0.289 243 S C -0.429 174.085 174.600 -0.143 0.000 1.143 243 S CA -0.711 57.392 58.200 -0.161 0.000 1.067 243 S CB 0.385 63.461 63.200 -0.207 0.000 0.964 243 S HN 0.423 nan 8.310 nan 0.000 0.485 244 V N 2.781 122.636 119.914 -0.099 0.000 3.126 244 V HA 0.846 4.967 4.120 0.001 0.000 0.314 244 V C -0.635 175.379 176.094 -0.132 0.000 1.138 244 V CA -0.867 61.356 62.300 -0.129 0.000 1.034 244 V CB 1.669 33.377 31.823 -0.193 0.000 1.075 244 V HN 0.496 nan 8.190 nan 0.000 0.442 245 V N 1.763 121.562 119.914 -0.191 0.000 2.555 245 V HA 0.842 4.963 4.120 0.001 0.000 0.302 245 V C 0.239 176.068 176.094 -0.442 0.000 1.038 245 V CA 0.477 62.572 62.300 -0.342 0.000 0.887 245 V CB 1.876 33.464 31.823 -0.392 0.000 0.991 245 V HN 1.347 nan 8.190 nan 0.000 0.434 246 T N 0.411 114.634 114.554 -0.551 0.000 2.841 246 T HA 0.645 4.996 4.350 0.001 0.000 0.296 246 T C -1.322 173.025 174.700 -0.587 0.000 1.166 246 T CA -0.755 61.173 62.100 -0.287 0.000 1.007 246 T CB 2.023 70.940 68.868 0.080 0.000 1.253 246 T HN 0.524 nan 8.240 nan 0.000 0.511 247 W N 1.622 122.902 121.300 -0.032 0.000 2.761 247 W HA 0.415 5.076 4.660 0.001 0.000 0.340 247 W C 0.225 176.814 176.519 0.117 0.000 1.072 247 W CA -0.839 56.447 57.345 -0.098 0.000 1.215 247 W CB 2.041 31.303 29.460 -0.331 0.000 1.420 247 W HN 0.983 nan 8.180 nan 0.000 0.519 248 N N -0.558 118.277 118.700 0.225 0.000 2.448 248 N HA 0.168 4.909 4.740 0.001 0.000 0.274 248 N C 0.580 176.183 175.510 0.156 0.000 1.239 248 N CA -0.542 52.604 53.050 0.160 0.000 0.982 248 N CB 1.086 39.619 38.487 0.077 0.000 1.199 248 N HN 0.122 nan 8.380 nan 0.000 0.576 249 S N -0.340 115.414 115.700 0.090 0.000 2.420 249 S HA -0.086 4.384 4.470 0.001 0.000 0.237 249 S C 1.063 175.700 174.600 0.062 0.000 1.023 249 S CA 1.079 59.320 58.200 0.068 0.000 0.991 249 S CB -0.155 63.065 63.200 0.032 0.000 0.792 249 S HN 0.486 nan 8.310 nan 0.000 0.488 250 K N 0.423 120.857 120.400 0.057 0.000 2.469 250 K HA 0.253 4.573 4.320 0.001 0.000 0.201 250 K C 1.206 177.835 176.600 0.049 0.000 1.028 250 K CA 0.435 56.748 56.287 0.043 0.000 1.170 250 K CB -0.085 32.434 32.500 0.032 0.000 0.874 250 K HN 0.430 nan 8.250 nan 0.000 0.507 251 G N 1.879 110.728 108.800 0.081 0.000 2.155 251 G HA2 -0.330 3.631 3.960 0.001 0.000 0.257 251 G HA3 -0.330 3.631 3.960 0.001 0.000 0.257 251 G C 0.143 175.135 174.900 0.154 0.000 0.983 251 G CA 0.492 45.645 45.100 0.090 0.000 0.676 251 G HN 0.365 nan 8.290 nan 0.000 0.528 252 K N 1.082 121.547 120.400 0.109 0.000 2.298 252 K HA 0.436 4.757 4.320 0.001 0.000 0.280 252 K C 0.394 176.957 176.600 -0.061 0.000 1.032 252 K CA -0.071 56.238 56.287 0.036 0.000 0.958 252 K CB 0.285 32.788 32.500 0.004 0.000 0.978 252 K HN 0.083 nan 8.250 nan 0.000 0.472 253 T N 4.551 118.916 114.554 -0.315 0.000 2.907 253 T HA 0.316 4.667 4.350 0.001 0.000 0.298 253 T C 0.167 174.439 174.700 -0.713 0.000 1.017 253 T CA -0.091 61.460 62.100 -0.916 0.000 1.118 253 T CB 0.336 68.452 68.868 -1.253 0.000 0.948 253 T HN 0.435 nan 8.240 nan 0.000 0.531 254 I N 1.944 122.145 120.570 -0.614 0.000 2.828 254 I HA 0.515 4.685 4.170 0.001 0.000 0.302 254 I C -0.298 175.719 176.117 -0.167 0.000 1.101 254 I CA -0.944 60.221 61.300 -0.226 0.000 1.031 254 I CB 2.495 40.421 38.000 -0.123 0.000 1.231 254 I HN 0.383 nan 8.210 nan 0.000 0.427 255 K N 3.022 123.436 120.400 0.023 0.000 2.541 255 K HA 0.554 4.874 4.320 0.001 0.000 0.250 255 K C -1.553 175.045 176.600 -0.002 0.000 0.950 255 K CA -0.337 55.956 56.287 0.011 0.000 0.805 255 K CB 1.840 34.402 32.500 0.103 0.000 1.166 255 K HN 0.604 nan 8.250 nan 0.000 0.430 256 T N 2.651 117.193 114.554 -0.019 0.000 2.770 256 T HA 0.323 4.674 4.350 0.001 0.000 0.283 256 T C -0.922 173.758 174.700 -0.034 0.000 0.988 256 T CA -0.405 61.689 62.100 -0.011 0.000 0.957 256 T CB 1.473 70.353 68.868 0.020 0.000 0.930 256 T HN 0.460 nan 8.240 nan 0.000 0.443 257 T N 6.036 120.564 114.554 -0.043 0.000 2.892 257 T HA 0.441 4.792 4.350 0.001 0.000 0.311 257 T C -2.286 172.377 174.700 -0.061 0.000 1.033 257 T CA -1.132 60.928 62.100 -0.068 0.000 0.991 257 T CB 1.205 70.028 68.868 -0.075 0.000 0.981 257 T HN 0.363 nan 8.240 nan 0.000 0.457 258 P HA 0.151 nan 4.420 nan 0.000 0.272 258 P C 0.030 177.297 177.300 -0.054 0.000 1.240 258 P CA -0.522 62.547 63.100 -0.052 0.000 0.791 258 P CB 0.778 32.449 31.700 -0.048 0.000 0.978 259 E N 0.207 120.383 120.200 -0.040 0.000 2.452 259 E HA 0.142 4.493 4.350 0.001 0.000 0.261 259 E C 0.884 177.463 176.600 -0.035 0.000 0.987 259 E CA 0.639 57.018 56.400 -0.035 0.000 0.926 259 E CB -0.445 29.241 29.700 -0.025 0.000 0.934 259 E HN 0.772 nan 8.360 nan 0.000 0.452 260 G N 3.630 112.408 108.800 -0.036 0.000 2.179 260 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 260 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 260 G C 0.345 175.217 174.900 -0.046 0.000 1.010 260 G CA 0.568 45.649 45.100 -0.031 0.000 0.736 260 G HN 0.605 nan 8.290 nan 0.000 0.513 261 T N 1.195 115.701 114.554 -0.079 0.000 2.940 261 T HA 0.406 4.757 4.350 0.001 0.000 0.309 261 T C 0.526 175.142 174.700 -0.140 0.000 1.056 261 T CA 0.851 62.871 62.100 -0.132 0.000 1.137 261 T CB 0.873 69.636 68.868 -0.175 0.000 0.976 261 T HN 0.658 nan 8.240 nan 0.000 0.547 262 E N 2.947 123.045 120.200 -0.169 0.000 2.176 262 E HA 0.285 4.635 4.350 0.001 0.000 0.267 262 E C -0.920 175.510 176.600 -0.283 0.000 0.893 262 E CA -0.832 55.497 56.400 -0.119 0.000 0.761 262 E CB 1.238 30.968 29.700 0.049 0.000 1.133 262 E HN 0.526 nan 8.360 nan 0.000 0.409 263 E N 3.499 123.550 120.200 -0.249 0.000 2.366 263 E HA 0.032 4.383 4.350 0.001 0.000 0.266 263 E C -0.654 175.959 176.600 0.021 0.000 1.015 263 E CA -0.089 56.102 56.400 -0.348 0.000 0.906 263 E CB 0.546 29.852 29.700 -0.658 0.000 0.979 263 E HN 0.431 nan 8.360 nan 0.000 0.443 264 W N 0.000 121.374 121.300 0.124 0.000 2.388 264 W HA 0.000 4.661 4.660 0.002 0.000 0.303 264 W CA 0.000 57.460 57.345 0.192 0.000 1.226 264 W CB 0.000 29.567 29.460 0.179 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535