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 1kxd_1_A DATA FIRST_RESID 107 DATA SEQUENCE ALKLEADRLF DVKNEDGDVI GHALAMEGKV MKPLHVKGTI DHPVLSKLKF DATA SEQUENCE TKSSAYDMEF AQLPVNMRSE AFTYTSEHPE GFYNWHHGAV QYSGGRFTIP DATA SEQUENCE RGVGGRGDSG RPIMDLSGRV 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 0.000 177.584 177.584 0.000 0.000 1.274 107 A CA 0.000 52.038 52.037 0.001 0.000 0.836 107 A CB 0.000 19.002 19.000 0.002 0.000 0.831 108 L N 2.381 123.604 121.223 -0.000 0.000 2.313 108 L HA 0.517 4.857 4.340 0.001 0.000 0.283 108 L C 0.835 177.704 176.870 -0.001 0.000 1.013 108 L CA -0.651 54.188 54.840 -0.001 0.000 0.816 108 L CB 2.048 44.106 42.059 -0.002 0.000 1.236 108 L HN 0.774 nan 8.230 nan 0.000 0.419 109 K N 4.424 124.824 120.400 -0.001 0.000 2.715 109 K HA 0.253 4.574 4.320 0.001 0.000 0.248 109 K C -0.579 176.018 176.600 -0.006 0.000 1.276 109 K CA -0.186 56.100 56.287 -0.000 0.000 1.209 109 K CB -0.156 32.346 32.500 0.003 0.000 1.509 109 K HN 0.568 nan 8.250 nan 0.000 0.261 110 L N 2.966 124.184 121.223 -0.008 0.000 2.295 110 L HA 0.169 4.509 4.340 0.001 0.000 0.288 110 L C -0.231 176.625 176.870 -0.024 0.000 1.079 110 L CA 0.044 54.876 54.840 -0.014 0.000 0.830 110 L CB 0.700 42.752 42.059 -0.011 0.000 1.200 110 L HN 0.354 nan 8.230 nan 0.000 0.438 111 E N 1.787 121.966 120.200 -0.036 0.000 2.299 111 E HA 0.663 5.014 4.350 0.001 0.000 0.265 111 E C -0.482 176.070 176.600 -0.080 0.000 0.911 111 E CA -0.818 55.544 56.400 -0.063 0.000 0.789 111 E CB 1.879 31.536 29.700 -0.072 0.000 1.246 111 E HN 0.614 nan 8.360 nan 0.000 0.427 112 A N 1.061 123.814 122.820 -0.112 0.000 2.325 112 A HA 0.125 4.445 4.320 0.001 0.000 0.260 112 A C -0.431 177.072 177.584 -0.134 0.000 1.133 112 A CA -0.092 51.882 52.037 -0.105 0.000 0.801 112 A CB 0.113 19.042 19.000 -0.117 0.000 1.092 112 A HN 0.554 nan 8.150 nan 0.000 0.504 113 D N -0.278 120.070 120.400 -0.087 0.000 2.411 113 D HA 0.505 5.145 4.640 0.001 0.000 0.225 113 D C 0.625 176.780 176.300 -0.242 0.000 1.156 113 D CA 0.159 54.082 54.000 -0.128 0.000 0.874 113 D CB 0.979 41.828 40.800 0.082 0.000 1.034 113 D HN 0.492 nan 8.370 nan 0.000 0.502 114 R N 0.918 121.122 120.500 -0.492 0.000 2.576 114 R HA 0.224 4.564 4.340 0.001 0.000 0.237 114 R C -0.177 175.830 176.300 -0.488 0.000 0.917 114 R CA -0.348 55.500 56.100 -0.420 0.000 1.002 114 R CB 0.698 30.677 30.300 -0.536 0.000 1.428 114 R HN 0.140 nan 8.270 nan 0.000 0.603 115 L N 1.401 122.282 121.223 -0.570 0.000 2.296 115 L HA 0.526 4.867 4.340 0.001 0.000 0.286 115 L C -1.370 175.203 176.870 -0.495 0.000 1.023 115 L CA -0.455 54.227 54.840 -0.264 0.000 0.812 115 L CB 0.821 42.883 42.059 0.005 0.000 1.223 115 L HN -0.140 nan 8.230 nan 0.000 0.421 116 F N 1.750 121.819 119.950 0.199 0.000 2.561 116 F HA 0.507 5.035 4.527 0.001 0.000 0.321 116 F C 0.001 175.854 175.800 0.088 0.000 1.065 116 F CA -0.999 57.092 58.000 0.151 0.000 0.934 116 F CB 1.361 40.448 39.000 0.144 0.000 1.215 116 F HN 0.348 nan 8.300 nan 0.000 0.471 117 D N 1.158 121.665 120.400 0.179 0.000 2.225 117 D HA 0.470 5.110 4.640 0.001 0.000 0.249 117 D C -0.702 175.573 176.300 -0.043 0.000 1.052 117 D CA -0.150 53.804 54.000 -0.076 0.000 0.909 117 D CB 2.132 42.883 40.800 -0.082 0.000 1.186 117 D HN 0.108 nan 8.370 nan 0.000 0.431 118 V N 2.439 122.268 119.914 -0.140 0.000 2.409 118 V HA 0.295 4.416 4.120 0.001 0.000 0.291 118 V C 0.191 176.228 176.094 -0.096 0.000 1.020 118 V CA -0.700 61.546 62.300 -0.091 0.000 0.848 118 V CB 1.421 33.187 31.823 -0.095 0.000 0.990 118 V HN 0.305 nan 8.190 nan 0.000 0.430 119 K N 3.175 123.538 120.400 -0.062 0.000 2.208 119 K HA 0.531 4.852 4.320 0.001 0.000 0.247 119 K C -0.321 176.257 176.600 -0.037 0.000 0.953 119 K CA -0.858 55.401 56.287 -0.047 0.000 0.837 119 K CB 1.742 34.222 32.500 -0.033 0.000 1.131 119 K HN 0.795 nan 8.250 nan 0.000 0.431 120 N N -0.048 118.636 118.700 -0.026 0.000 2.418 120 N HA -0.026 4.714 4.740 0.001 0.000 0.283 120 N C 0.750 176.251 175.510 -0.016 0.000 1.267 120 N CA -0.263 52.776 53.050 -0.018 0.000 0.975 120 N CB 0.318 38.801 38.487 -0.007 0.000 1.167 120 N HN 0.689 nan 8.380 nan 0.000 0.581 121 E N -0.966 119.227 120.200 -0.012 0.000 2.114 121 E HA -0.288 4.063 4.350 0.001 0.000 0.199 121 E C 0.223 176.818 176.600 -0.008 0.000 1.008 121 E CA 2.033 58.427 56.400 -0.010 0.000 0.810 121 E CB -0.232 29.463 29.700 -0.007 0.000 0.739 121 E HN 0.861 nan 8.360 nan 0.000 0.456 122 D N -2.426 117.970 120.400 -0.006 0.000 2.339 122 D HA 0.112 4.753 4.640 0.001 0.000 0.217 122 D C 0.903 177.199 176.300 -0.006 0.000 1.050 122 D CA 0.556 54.553 54.000 -0.005 0.000 0.856 122 D CB 0.721 41.520 40.800 -0.003 0.000 0.922 122 D HN 0.241 nan 8.370 nan 0.000 0.518 123 G N 0.248 109.042 108.800 -0.009 0.000 2.141 123 G HA2 -0.195 3.766 3.960 0.001 0.000 0.195 123 G HA3 -0.195 3.766 3.960 0.001 0.000 0.195 123 G C -0.734 174.159 174.900 -0.012 0.000 1.012 123 G CA -0.327 44.766 45.100 -0.011 0.000 0.696 123 G HN 0.311 nan 8.290 nan 0.000 0.508 124 D N 0.104 120.497 120.400 -0.011 0.000 2.256 124 D HA 0.411 5.052 4.640 0.001 0.000 0.250 124 D C 0.741 177.028 176.300 -0.022 0.000 1.093 124 D CA -0.220 53.774 54.000 -0.011 0.000 0.882 124 D CB 2.075 42.874 40.800 -0.003 0.000 1.185 124 D HN 0.046 nan 8.370 nan 0.000 0.437 125 V N 3.685 123.582 119.914 -0.028 0.000 2.446 125 V HA 0.028 4.149 4.120 0.001 0.000 0.276 125 V C 1.473 177.543 176.094 -0.040 0.000 1.030 125 V CA 0.186 62.449 62.300 -0.062 0.000 1.033 125 V CB 0.230 32.008 31.823 -0.075 0.000 0.993 125 V HN 0.450 nan 8.190 nan 0.000 0.477 126 I N 2.119 122.660 120.570 -0.048 0.000 4.082 126 I HA 0.714 4.885 4.170 0.001 0.000 0.337 126 I C 0.728 176.859 176.117 0.024 0.000 1.352 126 I CA 0.222 61.525 61.300 0.005 0.000 1.097 126 I CB 0.505 38.513 38.000 0.013 0.000 1.048 126 I HN 0.623 nan 8.210 nan 0.000 0.393 127 G N 0.062 108.825 108.800 -0.062 0.000 2.341 127 G HA2 0.504 4.465 3.960 0.001 0.000 0.299 127 G HA3 0.504 4.465 3.960 0.001 0.000 0.299 127 G C -2.025 172.712 174.900 -0.271 0.000 1.274 127 G CA -0.650 44.448 45.100 -0.004 0.000 0.853 127 G HN 0.303 nan 8.290 nan 0.000 0.493 128 H N -1.079 118.030 119.070 0.064 0.000 2.961 128 H HA 0.787 5.343 4.556 0.001 0.000 0.371 128 H C -0.044 175.358 175.328 0.123 0.000 1.190 128 H CA 0.311 56.413 56.048 0.090 0.000 1.138 128 H CB 2.119 31.927 29.762 0.077 0.000 1.816 128 H HN 0.865 nan 8.280 nan 0.000 0.551 129 A N 1.695 124.694 122.820 0.299 0.000 2.374 129 A HA 0.751 5.071 4.320 0.001 0.000 0.317 129 A C -1.528 176.319 177.584 0.440 0.000 1.094 129 A CA -0.704 51.525 52.037 0.319 0.000 0.765 129 A CB 0.757 19.926 19.000 0.282 0.000 1.268 129 A HN 0.545 nan 8.150 nan 0.000 0.438 130 L N -0.793 120.668 121.223 0.397 0.000 2.422 130 L HA 0.932 5.272 4.340 0.001 0.000 0.264 130 L C -0.201 176.910 176.870 0.401 0.000 0.984 130 L CA -0.931 54.162 54.840 0.422 0.000 0.819 130 L CB 1.539 43.794 42.059 0.325 0.000 1.330 130 L HN 0.904 nan 8.230 nan 0.000 0.410 131 A N 4.653 127.740 122.820 0.445 0.000 2.279 131 A HA 0.792 5.112 4.320 0.001 0.000 0.306 131 A C -0.260 177.485 177.584 0.269 0.000 1.300 131 A CA -0.195 52.030 52.037 0.313 0.000 0.925 131 A CB 0.090 19.280 19.000 0.316 0.000 1.152 131 A HN 1.055 nan 8.150 nan 0.000 0.544 132 M N 2.667 122.370 119.600 0.172 0.000 2.365 132 M HA 0.365 4.846 4.480 0.001 0.000 0.288 132 M C -0.970 175.321 176.300 -0.015 0.000 1.152 132 M CA -0.163 55.215 55.300 0.129 0.000 0.948 132 M CB 1.421 34.113 32.600 0.153 0.000 1.729 132 M HN 0.677 nan 8.290 nan 0.000 0.487 133 E N 2.650 122.832 120.200 -0.031 0.000 2.269 133 E HA -0.219 4.132 4.350 0.001 0.000 0.223 133 E C 0.714 177.255 176.600 -0.099 0.000 1.244 133 E CA 1.699 58.041 56.400 -0.098 0.000 0.713 133 E CB -2.052 27.520 29.700 -0.214 0.000 1.178 133 E HN 1.290 nan 8.360 nan 0.000 0.370 134 G N -0.691 108.079 108.800 -0.050 0.000 2.184 134 G HA2 -0.374 3.586 3.960 0.001 0.000 0.264 134 G HA3 -0.374 3.586 3.960 0.001 0.000 0.264 134 G C 0.279 175.152 174.900 -0.044 0.000 0.975 134 G CA 1.133 46.206 45.100 -0.046 0.000 0.642 134 G HN 0.388 nan 8.290 nan 0.000 0.536 135 K N -0.919 119.458 120.400 -0.038 0.000 2.400 135 K HA 0.724 5.044 4.320 0.001 0.000 0.246 135 K C -0.659 175.967 176.600 0.044 0.000 0.995 135 K CA -0.972 55.308 56.287 -0.012 0.000 0.840 135 K CB 2.863 35.348 32.500 -0.025 0.000 1.293 135 K HN 0.074 nan 8.250 nan 0.000 0.445 136 V N 2.856 122.801 119.914 0.051 0.000 2.334 136 V HA 0.400 4.520 4.120 0.001 0.000 0.281 136 V C -0.249 176.013 176.094 0.279 0.000 1.016 136 V CA -0.727 61.653 62.300 0.134 0.000 0.832 136 V CB 0.688 32.538 31.823 0.044 0.000 0.999 136 V HN 0.720 nan 8.190 nan 0.000 0.439 137 M N 4.137 123.924 119.600 0.311 0.000 2.602 137 M HA 0.873 5.354 4.480 0.001 0.000 0.312 137 M C -1.067 175.416 176.300 0.305 0.000 1.181 137 M CA -0.779 54.740 55.300 0.365 0.000 0.910 137 M CB 2.606 35.402 32.600 0.326 0.000 1.723 137 M HN 0.629 nan 8.290 nan 0.000 0.459 138 K N 0.296 120.851 120.400 0.259 0.000 2.546 138 K HA 0.722 5.042 4.320 0.001 0.000 0.264 138 K C -3.407 173.240 176.600 0.079 0.000 0.937 138 K CA -1.707 54.664 56.287 0.141 0.000 0.833 138 K CB 1.790 34.323 32.500 0.055 0.000 1.378 138 K HN 0.275 nan 8.250 nan 0.000 0.432 139 P HA -0.059 nan 4.420 nan 0.000 0.264 139 P C 0.352 177.572 177.300 -0.133 0.000 1.193 139 P CA -0.407 62.651 63.100 -0.070 0.000 0.763 139 P CB 0.461 32.022 31.700 -0.232 0.000 0.810 140 L N 4.960 126.168 121.223 -0.025 0.000 2.083 140 L HA -0.197 4.144 4.340 0.001 0.000 0.209 140 L C 2.322 179.175 176.870 -0.029 0.000 1.083 140 L CA 1.797 56.630 54.840 -0.011 0.000 0.752 140 L CB -1.226 40.865 42.059 0.054 0.000 0.899 140 L HN 0.544 nan 8.230 nan 0.000 0.433 141 H N -1.623 117.459 119.070 0.019 0.000 2.489 141 H HA 0.015 4.572 4.556 0.001 0.000 0.293 141 H C 0.421 175.760 175.328 0.018 0.000 1.066 141 H CA 0.683 56.740 56.048 0.015 0.000 1.305 141 H CB -1.028 28.745 29.762 0.018 0.000 1.386 141 H HN 0.208 nan 8.280 nan 0.000 0.551 142 V N 3.874 123.572 119.914 -0.361 0.000 2.397 142 V HA 0.037 4.157 4.120 0.001 0.000 0.262 142 V C 0.178 176.213 176.094 -0.099 0.000 1.047 142 V CA -0.135 62.050 62.300 -0.191 0.000 1.003 142 V CB 0.475 32.163 31.823 -0.225 0.000 1.037 142 V HN 0.214 nan 8.190 nan 0.000 0.480 143 K N 4.942 125.318 120.400 -0.040 0.000 2.266 143 K HA 0.690 5.011 4.320 0.001 0.000 0.274 143 K C 0.360 176.932 176.600 -0.047 0.000 1.090 143 K CA 0.074 56.334 56.287 -0.044 0.000 0.925 143 K CB 1.566 34.056 32.500 -0.017 0.000 1.225 143 K HN 0.856 nan 8.250 nan 0.000 0.458 144 G N 0.714 109.470 108.800 -0.073 0.000 2.570 144 G HA2 0.382 4.342 3.960 0.001 0.000 0.310 144 G HA3 0.382 4.342 3.960 0.001 0.000 0.310 144 G C -1.332 173.514 174.900 -0.090 0.000 1.266 144 G CA -0.477 44.584 45.100 -0.066 0.000 0.825 144 G HN 0.233 nan 8.290 nan 0.000 0.483 145 T N 0.768 115.278 114.554 -0.074 0.000 2.856 145 T HA 0.562 4.912 4.350 0.001 0.000 0.283 145 T C 0.154 174.815 174.700 -0.066 0.000 1.008 145 T CA -0.315 61.737 62.100 -0.080 0.000 0.997 145 T CB 1.689 70.528 68.868 -0.049 0.000 0.992 145 T HN 0.429 nan 8.240 nan 0.000 0.454 146 I N 2.549 123.074 120.570 -0.075 0.000 2.436 146 I HA 0.046 4.217 4.170 0.001 0.000 0.289 146 I C 0.556 176.691 176.117 0.030 0.000 1.083 146 I CA -0.244 61.042 61.300 -0.023 0.000 1.372 146 I CB 0.364 38.340 38.000 -0.041 0.000 1.408 146 I HN 0.626 nan 8.210 nan 0.000 0.516 147 D N 7.274 127.710 120.400 0.061 0.000 2.598 147 D HA -0.044 4.597 4.640 0.001 0.000 0.231 147 D C -0.429 175.952 176.300 0.134 0.000 1.127 147 D CA 0.735 54.778 54.000 0.071 0.000 1.126 147 D CB -0.227 40.608 40.800 0.058 0.000 1.124 147 D HN 0.361 nan 8.370 nan 0.000 0.485 148 H N 2.794 121.860 119.070 -0.007 0.000 3.188 148 H HA 0.154 4.711 4.556 0.001 0.000 0.325 148 H C -2.224 173.084 175.328 -0.033 0.000 1.033 148 H CA -1.182 54.852 56.048 -0.024 0.000 1.443 148 H CB 2.145 31.826 29.762 -0.136 0.000 1.968 148 H HN 0.035 nan 8.280 nan 0.000 0.449 149 P HA -0.156 nan 4.420 nan 0.000 0.218 149 P C 1.077 178.462 177.300 0.141 0.000 1.146 149 P CA 0.960 64.098 63.100 0.063 0.000 0.813 149 P CB 0.835 32.521 31.700 -0.023 0.000 0.778 150 V N -0.286 119.821 119.914 0.321 0.000 2.521 150 V HA -0.050 4.071 4.120 0.001 0.000 0.239 150 V C 2.797 178.905 176.094 0.024 0.000 1.053 150 V CA 0.752 63.138 62.300 0.144 0.000 1.073 150 V CB -1.056 30.840 31.823 0.121 0.000 0.746 150 V HN -0.055 nan 8.190 nan 0.000 0.476 151 L N 1.441 122.595 121.223 -0.115 0.000 2.127 151 L HA -0.154 4.187 4.340 0.001 0.000 0.211 151 L C 2.615 179.509 176.870 0.041 0.000 1.089 151 L CA 1.926 56.657 54.840 -0.181 0.000 0.757 151 L CB -0.797 40.960 42.059 -0.503 0.000 0.899 151 L HN 0.572 nan 8.230 nan 0.000 0.434 152 S N -0.793 114.941 115.700 0.056 0.000 2.507 152 S HA -0.100 4.371 4.470 0.001 0.000 0.235 152 S C 1.606 176.252 174.600 0.077 0.000 0.988 152 S CA 0.538 58.775 58.200 0.062 0.000 0.944 152 S CB -0.167 63.054 63.200 0.034 0.000 0.762 152 S HN 0.442 nan 8.310 nan 0.000 0.526 153 K N 0.600 121.043 120.400 0.071 0.000 2.374 153 K HA 0.337 4.658 4.320 0.001 0.000 0.196 153 K C 0.162 176.797 176.600 0.060 0.000 1.023 153 K CA -0.140 56.180 56.287 0.055 0.000 1.103 153 K CB 0.079 32.599 32.500 0.032 0.000 0.848 153 K HN 0.415 nan 8.250 nan 0.000 0.528 154 L N 1.477 122.750 121.223 0.085 0.000 2.472 154 L HA 0.151 4.492 4.340 0.001 0.000 0.260 154 L C 0.615 177.530 176.870 0.075 0.000 1.209 154 L CA -0.290 54.556 54.840 0.010 0.000 0.817 154 L CB 0.244 42.215 42.059 -0.147 0.000 1.106 154 L HN -0.047 nan 8.230 nan 0.000 0.479 155 K N 1.776 122.154 120.400 -0.037 0.000 2.263 155 K HA 0.294 4.614 4.320 0.001 0.000 0.282 155 K C -1.156 175.390 176.600 -0.091 0.000 1.089 155 K CA -0.373 55.910 56.287 -0.006 0.000 0.907 155 K CB 0.290 32.767 32.500 -0.037 0.000 1.148 155 K HN 0.194 nan 8.250 nan 0.000 0.470 156 F N 1.747 121.631 119.950 -0.111 0.000 2.396 156 F HA 0.181 4.708 4.527 0.001 0.000 0.343 156 F C 0.742 176.381 175.800 -0.269 0.000 1.104 156 F CA -0.040 57.852 58.000 -0.180 0.000 1.161 156 F CB 1.653 40.567 39.000 -0.143 0.000 1.146 156 F HN 0.308 nan 8.300 nan 0.000 0.522 157 T N 3.858 118.183 114.554 -0.381 0.000 2.767 157 T HA 0.218 4.568 4.350 0.001 0.000 0.284 157 T C -0.213 174.153 174.700 -0.557 0.000 0.973 157 T CA -0.894 60.884 62.100 -0.536 0.000 0.996 157 T CB 1.004 69.393 68.868 -0.799 0.000 0.927 157 T HN 0.419 nan 8.240 nan 0.000 0.456 158 K N 1.834 122.107 120.400 -0.212 0.000 2.185 158 K HA 0.404 4.725 4.320 0.001 0.000 0.271 158 K C -0.288 176.335 176.600 0.038 0.000 1.013 158 K CA -0.372 55.876 56.287 -0.065 0.000 0.943 158 K CB 0.654 33.141 32.500 -0.021 0.000 0.998 158 K HN 0.573 nan 8.250 nan 0.000 0.468 159 S N 2.381 118.165 115.700 0.139 0.000 2.312 159 S HA 0.152 4.622 4.470 0.001 0.000 0.173 159 S C 0.093 174.786 174.600 0.154 0.000 1.488 159 S CA -0.678 57.661 58.200 0.232 0.000 1.239 159 S CB 0.629 64.096 63.200 0.444 0.000 1.215 159 S HN 0.671 nan 8.310 nan 0.000 0.438 160 S N 2.616 118.355 115.700 0.064 0.000 2.402 160 S HA -0.046 4.425 4.470 0.001 0.000 0.229 160 S C 2.267 176.823 174.600 -0.072 0.000 1.021 160 S CA 1.161 59.366 58.200 0.009 0.000 0.974 160 S CB -0.319 62.877 63.200 -0.007 0.000 0.800 160 S HN 0.923 nan 8.310 nan 0.000 0.484 161 A N 0.201 122.913 122.820 -0.179 0.000 2.076 161 A HA -0.063 4.257 4.320 0.001 0.000 0.220 161 A C 1.294 178.463 177.584 -0.693 0.000 1.160 161 A CA 1.191 52.940 52.037 -0.481 0.000 0.653 161 A CB -0.508 18.077 19.000 -0.691 0.000 0.801 161 A HN 0.624 nan 8.150 nan 0.000 0.455 162 Y N -2.191 118.113 120.300 0.006 0.000 2.527 162 Y HA 0.259 4.810 4.550 0.001 0.000 0.247 162 Y C 0.552 176.452 175.900 -0.000 0.000 1.138 162 Y CA -0.563 57.522 58.100 -0.026 0.000 1.228 162 Y CB 0.420 38.846 38.460 -0.056 0.000 1.252 162 Y HN 0.357 nan 8.280 nan 0.000 0.531 163 D N 0.144 120.615 120.400 0.118 0.000 2.870 163 D HA -0.170 4.470 4.640 0.001 0.000 0.228 163 D C -0.534 175.857 176.300 0.152 0.000 1.147 163 D CA 0.690 54.766 54.000 0.127 0.000 0.757 163 D CB -0.680 40.199 40.800 0.132 0.000 1.091 163 D HN 0.039 nan 8.370 nan 0.000 0.429 164 M N 0.283 120.003 119.600 0.201 0.000 2.598 164 M HA 0.547 5.027 4.480 0.001 0.000 0.317 164 M C 0.008 176.472 176.300 0.272 0.000 1.179 164 M CA -0.518 54.933 55.300 0.252 0.000 0.936 164 M CB 1.919 34.710 32.600 0.317 0.000 1.713 164 M HN 0.160 nan 8.290 nan 0.000 0.460 165 E N 2.160 122.536 120.200 0.294 0.000 2.290 165 E HA 0.658 5.008 4.350 0.001 0.000 0.274 165 E C -2.014 174.842 176.600 0.427 0.000 0.889 165 E CA -0.439 56.091 56.400 0.215 0.000 0.760 165 E CB 1.963 31.719 29.700 0.093 0.000 1.206 165 E HN 0.468 nan 8.360 nan 0.000 0.419 166 F N 1.599 121.756 119.950 0.346 0.000 2.654 166 F HA 0.918 5.446 4.527 0.001 0.000 0.308 166 F C -1.309 174.357 175.800 -0.224 0.000 1.108 166 F CA -0.906 57.191 58.000 0.162 0.000 0.957 166 F CB 1.094 40.144 39.000 0.083 0.000 1.309 166 F HN 0.459 nan 8.300 nan 0.000 0.446 167 A N 1.469 124.032 122.820 -0.430 0.000 2.479 167 A HA 0.650 4.970 4.320 0.001 0.000 0.296 167 A C -1.482 175.973 177.584 -0.215 0.000 1.121 167 A CA -0.931 50.747 52.037 -0.599 0.000 0.743 167 A CB 1.891 20.099 19.000 -1.320 0.000 1.323 167 A HN 0.941 nan 8.150 nan 0.000 0.415 168 Q N 1.016 120.719 119.800 -0.162 0.000 2.288 168 Q HA 0.415 4.756 4.340 0.001 0.000 0.254 168 Q C -1.036 174.894 176.000 -0.117 0.000 0.932 168 Q CA -0.292 55.459 55.803 -0.087 0.000 0.902 168 Q CB 0.631 29.335 28.738 -0.056 0.000 1.203 168 Q HN 0.722 nan 8.270 nan 0.000 0.415 169 L N 6.200 127.374 121.223 -0.082 0.000 2.455 169 L HA 0.161 4.502 4.340 0.001 0.000 0.272 169 L C -2.000 174.830 176.870 -0.068 0.000 1.174 169 L CA -1.644 53.150 54.840 -0.076 0.000 0.869 169 L CB 0.603 42.638 42.059 -0.040 0.000 1.130 169 L HN 0.537 nan 8.230 nan 0.000 0.474 170 P HA -0.055 nan 4.420 nan 0.000 0.268 170 P C 1.037 178.317 177.300 -0.034 0.000 1.204 170 P CA -0.248 62.820 63.100 -0.054 0.000 0.768 170 P CB 0.660 32.328 31.700 -0.054 0.000 0.842 171 V N 2.368 122.266 119.914 -0.027 0.000 2.285 171 V HA -0.417 3.704 4.120 0.001 0.000 0.260 171 V C 1.872 177.958 176.094 -0.012 0.000 1.089 171 V CA 2.541 64.830 62.300 -0.019 0.000 1.082 171 V CB -1.705 30.108 31.823 -0.015 0.000 0.681 171 V HN 0.698 nan 8.190 nan 0.000 0.452 172 N N 0.443 119.138 118.700 -0.008 0.000 2.022 172 N HA -0.222 4.519 4.740 0.001 0.000 0.194 172 N C 1.998 177.510 175.510 0.004 0.000 1.057 172 N CA 2.348 55.398 53.050 0.001 0.000 0.849 172 N CB -0.242 38.250 38.487 0.008 0.000 1.044 172 N HN 0.527 nan 8.380 nan 0.000 0.424 173 M N 0.651 120.254 119.600 0.005 0.000 2.435 173 M HA -0.071 4.410 4.480 0.001 0.000 0.262 173 M C 1.934 178.240 176.300 0.010 0.000 1.065 173 M CA 0.944 56.255 55.300 0.017 0.000 1.076 173 M CB -0.143 32.464 32.600 0.011 0.000 1.403 173 M HN 0.193 nan 8.290 nan 0.000 0.454 174 R N 0.008 120.505 120.500 -0.004 0.000 2.185 174 R HA -0.161 4.180 4.340 0.001 0.000 0.247 174 R C 2.277 178.572 176.300 -0.007 0.000 1.159 174 R CA 1.884 57.979 56.100 -0.008 0.000 0.988 174 R CB -0.766 29.525 30.300 -0.016 0.000 0.871 174 R HN 0.528 nan 8.270 nan 0.000 0.458 175 S N 0.469 116.165 115.700 -0.007 0.000 2.388 175 S HA -0.059 4.412 4.470 0.001 0.000 0.223 175 S C 0.777 175.363 174.600 -0.023 0.000 1.034 175 S CA 0.292 58.485 58.200 -0.013 0.000 0.963 175 S CB -0.018 63.176 63.200 -0.010 0.000 0.827 175 S HN 0.116 nan 8.310 nan 0.000 0.481 176 E N 2.360 122.551 120.200 -0.015 0.000 1.858 176 E HA 0.646 4.997 4.350 0.001 0.000 0.278 176 E C -0.274 176.295 176.600 -0.051 0.000 1.172 176 E CA 0.188 56.566 56.400 -0.037 0.000 1.127 176 E CB -0.034 29.670 29.700 0.007 0.000 1.084 176 E HN 0.594 nan 8.360 nan 0.000 0.455 177 A N 1.645 124.406 122.820 -0.097 0.000 2.610 177 A HA 0.642 4.963 4.320 0.001 0.000 0.291 177 A C -1.211 176.303 177.584 -0.117 0.000 1.086 177 A CA -0.841 51.147 52.037 -0.082 0.000 0.677 177 A CB 0.692 19.703 19.000 0.019 0.000 1.278 177 A HN 0.250 nan 8.150 nan 0.000 0.414 178 F N 0.500 120.464 119.950 0.023 0.000 2.378 178 F HA 0.581 5.109 4.527 0.001 0.000 0.319 178 F C 1.134 176.943 175.800 0.015 0.000 1.155 178 F CA 0.444 58.457 58.000 0.022 0.000 1.157 178 F CB 1.572 40.594 39.000 0.037 0.000 1.252 178 F HN 0.433 nan 8.300 nan 0.000 0.550 179 T N 1.123 115.835 114.554 0.263 0.000 2.829 179 T HA 0.284 4.635 4.350 0.001 0.000 0.280 179 T C -1.276 173.507 174.700 0.138 0.000 0.999 179 T CA -0.398 61.787 62.100 0.141 0.000 0.983 179 T CB 0.910 69.832 68.868 0.090 0.000 0.968 179 T HN 0.352 nan 8.240 nan 0.000 0.446 180 Y N 1.566 121.846 120.300 -0.033 0.000 2.374 180 Y HA 0.619 5.170 4.550 0.001 0.000 0.322 180 Y C 0.371 176.276 175.900 0.007 0.000 1.275 180 Y CA -0.220 57.853 58.100 -0.045 0.000 1.307 180 Y CB 1.614 39.975 38.460 -0.165 0.000 1.282 180 Y HN 0.603 nan 8.280 nan 0.000 0.509 181 T N 1.690 115.760 114.554 -0.806 0.000 3.172 181 T HA 0.233 4.583 4.350 0.001 0.000 0.320 181 T C -0.101 174.318 174.700 -0.469 0.000 1.085 181 T CA -0.052 61.811 62.100 -0.396 0.000 1.052 181 T CB 0.383 69.145 68.868 -0.175 0.000 1.107 181 T HN 0.715 nan 8.240 nan 0.000 0.458 182 S N 2.965 118.637 115.700 -0.048 0.000 2.593 182 S HA 0.211 4.681 4.470 0.001 0.000 0.217 182 S C 0.177 174.652 174.600 -0.208 0.000 0.966 182 S CA -0.197 58.067 58.200 0.106 0.000 0.914 182 S CB 0.080 63.395 63.200 0.191 0.000 0.776 182 S HN 0.629 nan 8.310 nan 0.000 0.523 183 E N 2.654 122.790 120.200 -0.107 0.000 2.081 183 E HA 0.283 4.634 4.350 0.001 0.000 0.276 183 E C -1.114 175.504 176.600 0.029 0.000 0.950 183 E CA -0.284 56.036 56.400 -0.132 0.000 0.776 183 E CB 0.747 30.433 29.700 -0.023 0.000 1.094 183 E HN 0.710 nan 8.360 nan 0.000 0.402 184 H N 1.927 121.049 119.070 0.087 0.000 2.675 184 H HA 0.284 4.841 4.556 0.001 0.000 0.258 184 H C -2.160 173.367 175.328 0.331 0.000 1.271 184 H CA -1.982 54.167 56.048 0.169 0.000 1.462 184 H CB 0.613 30.295 29.762 -0.133 0.000 1.467 184 H HN 0.232 nan 8.280 nan 0.000 0.501 185 P HA 0.011 nan 4.420 nan 0.000 0.272 185 P C 0.104 177.594 177.300 0.317 0.000 1.223 185 P CA -0.286 62.958 63.100 0.239 0.000 0.784 185 P CB 1.605 33.386 31.700 0.134 0.000 0.923 186 E N 0.054 120.336 120.200 0.137 0.000 2.461 186 E HA 0.310 4.660 4.350 0.001 0.000 0.263 186 E C 0.821 177.437 176.600 0.027 0.000 1.143 186 E CA 0.865 57.283 56.400 0.030 0.000 0.994 186 E CB -0.047 29.568 29.700 -0.142 0.000 0.973 186 E HN 0.809 nan 8.360 nan 0.000 0.457 187 G N 0.419 109.177 108.800 -0.070 0.000 2.270 187 G HA2 -0.053 3.907 3.960 0.001 0.000 0.268 187 G HA3 -0.053 3.907 3.960 0.001 0.000 0.268 187 G C -1.478 173.222 174.900 -0.334 0.000 1.312 187 G CA -1.032 43.979 45.100 -0.149 0.000 1.050 187 G HN 0.312 nan 8.290 nan 0.000 0.474 188 F N 0.167 120.020 119.950 -0.161 0.000 2.425 188 F HA 0.828 5.355 4.527 0.001 0.000 0.331 188 F C 0.216 175.770 175.800 -0.410 0.000 1.085 188 F CA -0.246 57.680 58.000 -0.124 0.000 1.028 188 F CB 1.732 40.716 39.000 -0.027 0.000 1.177 188 F HN 0.467 nan 8.300 nan 0.000 0.487 189 Y N 0.276 120.757 120.300 0.302 0.000 2.662 189 Y HA 0.439 4.990 4.550 0.001 0.000 0.335 189 Y C -0.226 175.803 175.900 0.215 0.000 1.066 189 Y CA -1.270 56.953 58.100 0.205 0.000 1.116 189 Y CB 1.565 40.116 38.460 0.152 0.000 1.308 189 Y HN 0.428 nan 8.280 nan 0.000 0.502 190 N N 0.958 119.859 118.700 0.334 0.000 2.335 190 N HA 0.383 5.124 4.740 0.001 0.000 0.304 190 N C -1.583 174.139 175.510 0.352 0.000 1.135 190 N CA -0.522 52.704 53.050 0.295 0.000 0.817 190 N CB 2.861 41.468 38.487 0.201 0.000 1.294 190 N HN 0.736 nan 8.380 nan 0.000 0.497 191 W N 0.632 121.975 121.300 0.072 0.000 2.937 191 W HA 0.260 4.921 4.660 0.001 0.000 0.360 191 W C 0.564 177.085 176.519 0.004 0.000 1.215 191 W CA -0.419 56.946 57.345 0.033 0.000 1.183 191 W CB -0.282 29.204 29.460 0.043 0.000 1.458 191 W HN 0.612 nan 8.180 nan 0.000 0.574 192 H N 0.400 119.250 119.070 -0.367 0.000 2.325 192 H HA -0.233 4.324 4.556 0.001 0.000 0.293 192 H C 1.277 176.120 175.328 -0.808 0.000 1.106 192 H CA 2.851 58.477 56.048 -0.704 0.000 1.247 192 H CB -0.018 29.142 29.762 -1.004 0.000 1.359 192 H HN 0.358 nan 8.280 nan 0.000 0.488 193 H N -0.615 117.888 119.070 -0.944 0.000 2.539 193 H HA 0.206 4.763 4.556 0.001 0.000 0.267 193 H C 1.435 176.667 175.328 -0.161 0.000 0.982 193 H CA 0.720 56.432 56.048 -0.561 0.000 1.146 193 H CB 0.810 30.272 29.762 -0.500 0.000 1.382 193 H HN 0.616 nan 8.280 nan 0.000 0.577 194 G N 0.176 109.021 108.800 0.076 0.000 2.204 194 G HA2 0.089 4.050 3.960 0.001 0.000 0.153 194 G HA3 0.089 4.050 3.960 0.001 0.000 0.153 194 G C -1.126 173.999 174.900 0.374 0.000 1.295 194 G CA -0.364 44.855 45.100 0.199 0.000 1.257 194 G HN 0.458 nan 8.290 nan 0.000 0.495 195 A N -0.484 122.532 122.820 0.326 0.000 2.331 195 A HA 0.725 5.046 4.320 0.001 0.000 0.283 195 A C -0.122 177.728 177.584 0.443 0.000 1.142 195 A CA -0.012 52.245 52.037 0.367 0.000 0.812 195 A CB 1.146 20.283 19.000 0.228 0.000 1.074 195 A HN 1.675 nan 8.150 nan 0.000 0.497 196 V N 3.051 123.219 119.914 0.422 0.000 2.487 196 V HA 0.373 4.494 4.120 0.001 0.000 0.298 196 V C 0.061 176.351 176.094 0.328 0.000 1.028 196 V CA -0.569 61.890 62.300 0.266 0.000 0.860 196 V CB 1.292 33.133 31.823 0.030 0.000 0.991 196 V HN 1.010 nan 8.190 nan 0.000 0.427 197 Q N 3.148 123.035 119.800 0.145 0.000 2.235 197 Q HA 0.419 4.760 4.340 0.001 0.000 0.250 197 Q C -1.889 174.109 176.000 -0.003 0.000 0.909 197 Q CA -0.607 55.051 55.803 -0.242 0.000 0.910 197 Q CB 1.471 29.949 28.738 -0.434 0.000 1.223 197 Q HN 0.722 nan 8.270 nan 0.000 0.432 198 Y N 2.310 122.470 120.300 -0.233 0.000 2.338 198 Y HA 0.488 5.039 4.550 0.001 0.000 0.328 198 Y C -1.491 174.241 175.900 -0.280 0.000 0.965 198 Y CA -0.578 57.315 58.100 -0.344 0.000 1.208 198 Y CB 1.302 39.579 38.460 -0.306 0.000 1.132 198 Y HN 0.645 nan 8.280 nan 0.000 0.469 199 S N 2.368 117.704 115.700 -0.605 0.000 2.535 199 S HA 0.529 5.000 4.470 0.001 0.000 0.272 199 S C 0.012 174.335 174.600 -0.462 0.000 1.149 199 S CA -0.529 57.358 58.200 -0.522 0.000 0.888 199 S CB 1.617 64.642 63.200 -0.292 0.000 1.110 199 S HN 1.298 nan 8.310 nan 0.000 0.463 200 G N 0.830 109.392 108.800 -0.396 0.000 2.273 200 G HA2 0.081 4.042 3.960 0.001 0.000 0.280 200 G HA3 0.081 4.042 3.960 0.001 0.000 0.280 200 G C 1.195 175.934 174.900 -0.268 0.000 1.047 200 G CA 0.837 45.778 45.100 -0.264 0.000 0.869 200 G HN 2.247 nan 8.290 nan 0.000 0.502 201 G N -1.786 106.756 108.800 -0.430 0.000 2.175 201 G HA2 -0.289 3.671 3.960 0.001 0.000 0.265 201 G HA3 -0.289 3.671 3.960 0.001 0.000 0.265 201 G C 0.385 175.278 174.900 -0.013 0.000 0.979 201 G CA 1.338 46.313 45.100 -0.209 0.000 0.663 201 G HN 1.173 nan 8.290 nan 0.000 0.533 202 R N -1.239 119.174 120.500 -0.145 0.000 2.670 202 R HA 0.659 5.000 4.340 0.001 0.000 0.289 202 R C -0.974 175.319 176.300 -0.012 0.000 0.965 202 R CA -0.850 55.244 56.100 -0.010 0.000 0.899 202 R CB 1.134 31.416 30.300 -0.030 0.000 1.173 202 R HN 0.044 nan 8.270 nan 0.000 0.456 203 F N 1.379 121.407 119.950 0.129 0.000 2.405 203 F HA 0.339 4.867 4.527 0.001 0.000 0.355 203 F C 0.589 176.373 175.800 -0.027 0.000 1.121 203 F CA -0.208 57.813 58.000 0.034 0.000 1.112 203 F CB 1.797 40.706 39.000 -0.152 0.000 1.126 203 F HN 0.433 nan 8.300 nan 0.000 0.481 204 T N 2.671 117.311 114.554 0.144 0.000 2.907 204 T HA 0.897 5.248 4.350 0.001 0.000 0.292 204 T C -0.515 174.256 174.700 0.118 0.000 1.043 204 T CA -0.794 61.367 62.100 0.102 0.000 1.003 204 T CB 2.009 70.921 68.868 0.073 0.000 1.084 204 T HN 0.501 nan 8.240 nan 0.000 0.483 205 I N -2.156 118.500 120.570 0.143 0.000 3.145 205 I HA 0.755 4.925 4.170 0.001 0.000 0.313 205 I C -3.184 173.049 176.117 0.195 0.000 1.122 205 I CA -3.540 57.880 61.300 0.201 0.000 0.987 205 I CB 1.868 40.024 38.000 0.259 0.000 1.236 205 I HN 0.323 nan 8.210 nan 0.000 0.453 206 P HA 0.156 nan 4.420 nan 0.000 0.272 206 P C -0.994 176.387 177.300 0.135 0.000 1.230 206 P CA -0.397 62.791 63.100 0.147 0.000 0.788 206 P CB 0.484 32.262 31.700 0.129 0.000 0.949 207 R N 1.375 121.938 120.500 0.105 0.000 2.590 207 R HA 0.322 4.663 4.340 0.001 0.000 0.274 207 R C 0.918 177.254 176.300 0.061 0.000 1.061 207 R CA 0.945 57.101 56.100 0.094 0.000 1.081 207 R CB -0.754 29.592 30.300 0.076 0.000 0.984 207 R HN 0.809 nan 8.270 nan 0.000 0.448 208 G N 1.947 110.773 108.800 0.043 0.000 2.143 208 G HA2 -0.244 3.717 3.960 0.001 0.000 0.249 208 G HA3 -0.244 3.717 3.960 0.001 0.000 0.249 208 G C 0.264 175.127 174.900 -0.062 0.000 0.981 208 G CA 0.203 45.298 45.100 -0.009 0.000 0.665 208 G HN 0.476 nan 8.290 nan 0.000 0.528 209 V N 0.033 119.913 119.914 -0.057 0.000 2.908 209 V HA 0.443 4.563 4.120 0.001 0.000 0.240 209 V C 2.070 177.980 176.094 -0.306 0.000 1.117 209 V CA 1.431 63.646 62.300 -0.141 0.000 1.133 209 V CB -0.010 31.815 31.823 0.003 0.000 0.857 209 V HN 0.767 nan 8.190 nan 0.000 0.478 210 G N -0.676 107.964 108.800 -0.267 0.000 2.507 210 G HA2 0.572 4.532 3.960 0.001 0.000 0.271 210 G HA3 0.572 4.532 3.960 0.001 0.000 0.271 210 G C -0.033 174.086 174.900 -1.301 0.000 1.189 210 G CA 0.569 45.203 45.100 -0.777 0.000 0.859 210 G HN 0.719 nan 8.290 nan 0.000 0.542 211 G N -0.491 107.342 108.800 -1.611 0.000 2.335 211 G HA2 0.376 4.337 3.960 0.001 0.000 0.291 211 G HA3 0.376 4.337 3.960 0.001 0.000 0.291 211 G C -0.811 173.746 174.900 -0.572 0.000 1.261 211 G CA -1.047 43.322 45.100 -1.219 0.000 0.871 211 G HN 0.647 nan 8.290 nan 0.000 0.491 212 R N 0.147 120.530 120.500 -0.194 0.000 2.522 212 R HA 0.409 4.750 4.340 0.001 0.000 0.284 212 R C 1.357 177.690 176.300 0.055 0.000 1.032 212 R CA 2.015 58.139 56.100 0.040 0.000 1.049 212 R CB 0.193 30.528 30.300 0.058 0.000 0.956 212 R HN 1.902 nan 8.270 nan 0.000 0.422 213 G N 3.205 112.097 108.800 0.154 0.000 2.278 213 G HA2 -0.196 3.765 3.960 0.001 0.000 0.210 213 G HA3 -0.196 3.765 3.960 0.001 0.000 0.210 213 G C 0.401 175.487 174.900 0.311 0.000 1.000 213 G CA 0.082 45.291 45.100 0.182 0.000 0.635 213 G HN 0.658 nan 8.290 nan 0.000 0.495 214 D N 1.220 121.795 120.400 0.292 0.000 2.355 214 D HA 0.219 4.859 4.640 0.001 0.000 0.218 214 D C 1.072 177.676 176.300 0.506 0.000 1.004 214 D CA 0.620 54.853 54.000 0.389 0.000 0.880 214 D CB 0.292 41.367 40.800 0.457 0.000 0.911 214 D HN 0.325 nan 8.370 nan 0.000 0.528 215 S N -0.677 115.307 115.700 0.472 0.000 2.531 215 S HA 0.399 4.869 4.470 0.001 0.000 0.279 215 S C 1.413 176.189 174.600 0.293 0.000 1.305 215 S CA 0.385 58.812 58.200 0.379 0.000 1.058 215 S CB 1.320 64.723 63.200 0.339 0.000 0.899 215 S HN 0.425 nan 8.310 nan 0.000 0.493 216 G N 3.330 112.267 108.800 0.229 0.000 2.213 216 G HA2 -0.210 3.751 3.960 0.001 0.000 0.236 216 G HA3 -0.210 3.751 3.960 0.001 0.000 0.236 216 G C 0.010 175.018 174.900 0.180 0.000 0.991 216 G CA -0.480 44.741 45.100 0.201 0.000 0.629 216 G HN 0.636 nan 8.290 nan 0.000 0.517 217 R N 1.816 122.422 120.500 0.176 0.000 2.491 217 R HA 0.404 4.744 4.340 0.001 0.000 0.283 217 R C -2.265 174.099 176.300 0.107 0.000 1.072 217 R CA -0.993 55.166 56.100 0.099 0.000 1.048 217 R CB 0.909 31.308 30.300 0.166 0.000 0.983 217 R HN 0.253 nan 8.270 nan 0.000 0.450 218 P HA 0.261 nan 4.420 nan 0.000 0.284 218 P C -0.567 176.703 177.300 -0.051 0.000 1.258 218 P CA -0.367 62.672 63.100 -0.102 0.000 0.824 218 P CB 1.130 32.635 31.700 -0.325 0.000 1.038 219 I N 3.137 123.595 120.570 -0.186 0.000 2.354 219 I HA 0.359 4.530 4.170 0.001 0.000 0.292 219 I C 0.808 176.816 176.117 -0.183 0.000 0.989 219 I CA -0.633 60.544 61.300 -0.207 0.000 1.188 219 I CB 0.999 38.662 38.000 -0.563 0.000 1.342 219 I HN 0.174 nan 8.210 nan 0.000 0.457 220 M N 3.687 123.279 119.600 -0.013 0.000 2.716 220 M HA 0.624 5.105 4.480 0.001 0.000 0.307 220 M C -1.358 175.070 176.300 0.215 0.000 1.223 220 M CA -0.897 54.423 55.300 0.033 0.000 0.871 220 M CB 1.936 34.548 32.600 0.021 0.000 1.739 220 M HN 0.382 nan 8.290 nan 0.000 0.475 221 D N 0.828 121.357 120.400 0.215 0.000 2.437 221 D HA 0.343 4.984 4.640 0.001 0.000 0.259 221 D C 0.661 177.043 176.300 0.137 0.000 1.118 221 D CA -0.725 53.428 54.000 0.255 0.000 1.017 221 D CB 0.858 41.824 40.800 0.276 0.000 1.120 221 D HN 0.457 nan 8.370 nan 0.000 0.541 222 L N 0.399 121.677 121.223 0.090 0.000 2.187 222 L HA -0.106 4.235 4.340 0.001 0.000 0.213 222 L C 2.172 179.081 176.870 0.065 0.000 1.100 222 L CA 1.881 56.761 54.840 0.066 0.000 0.765 222 L CB -1.560 40.522 42.059 0.038 0.000 0.904 222 L HN 0.657 nan 8.230 nan 0.000 0.437 223 S N -1.334 114.407 115.700 0.069 0.000 2.603 223 S HA 0.308 4.779 4.470 0.001 0.000 0.220 223 S C 1.466 176.111 174.600 0.075 0.000 0.967 223 S CA 0.242 58.479 58.200 0.061 0.000 0.920 223 S CB -0.280 62.952 63.200 0.053 0.000 0.773 223 S HN 0.531 nan 8.310 nan 0.000 0.529 224 G N 1.311 110.168 108.800 0.094 0.000 2.160 224 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 224 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 224 G C -0.054 174.935 174.900 0.148 0.000 1.022 224 G CA -0.226 44.950 45.100 0.127 0.000 0.741 224 G HN 0.599 nan 8.290 nan 0.000 0.508 225 R N -0.775 119.782 120.500 0.094 0.000 2.540 225 R HA 0.592 4.933 4.340 0.001 0.000 0.287 225 R C 0.230 176.513 176.300 -0.029 0.000 0.980 225 R CA -0.844 55.289 56.100 0.055 0.000 0.966 225 R CB 1.884 32.191 30.300 0.012 0.000 1.106 225 R HN 0.067 nan 8.270 nan 0.000 0.480 226 V N 2.695 122.564 119.914 -0.074 0.000 2.530 226 V HA 0.041 4.161 4.120 0.001 0.000 0.282 226 V C 0.835 176.751 176.094 -0.297 0.000 1.048 226 V CA 0.029 62.237 62.300 -0.152 0.000 0.997 226 V CB 1.547 33.311 31.823 -0.099 0.000 0.987 226 V HN 0.660 nan 8.190 nan 0.000 0.477 227 V N 3.425 123.139 119.914 -0.333 0.000 3.455 227 V HA 0.574 4.695 4.120 0.001 0.000 0.250 227 V C 0.609 176.458 176.094 -0.408 0.000 1.230 227 V CA 1.175 63.145 62.300 -0.549 0.000 1.105 227 V CB 0.682 32.106 31.823 -0.665 0.000 0.850 227 V HN 0.995 nan 8.190 nan 0.000 0.461 228 A N -0.501 122.143 122.820 -0.294 0.000 2.566 228 A HA 0.748 5.069 4.320 0.001 0.000 0.290 228 A C -1.756 175.711 177.584 -0.195 0.000 1.071 228 A CA -0.404 51.464 52.037 -0.281 0.000 0.658 228 A CB 1.185 19.707 19.000 -0.797 0.000 1.285 228 A HN 0.054 nan 8.150 nan 0.000 0.427 229 I N 0.969 121.451 120.570 -0.146 0.000 2.466 229 I HA 0.409 4.580 4.170 0.001 0.000 0.289 229 I C -0.574 175.487 176.117 -0.094 0.000 1.026 229 I CA -1.055 60.207 61.300 -0.064 0.000 1.078 229 I CB 2.041 40.067 38.000 0.043 0.000 1.249 229 I HN 0.406 nan 8.210 nan 0.000 0.429 230 V N 6.872 126.766 119.914 -0.033 0.000 2.614 230 V HA 0.211 4.332 4.120 0.001 0.000 0.291 230 V C 0.767 176.910 176.094 0.081 0.000 1.049 230 V CA 0.123 62.422 62.300 -0.001 0.000 1.038 230 V CB 1.442 33.348 31.823 0.139 0.000 0.980 230 V HN 0.676 nan 8.190 nan 0.000 0.481 231 L N 2.838 124.064 121.223 0.006 0.000 2.641 231 L HA 0.589 4.930 4.340 0.001 0.000 0.207 231 L C 1.017 177.836 176.870 -0.085 0.000 1.049 231 L CA 0.785 55.673 54.840 0.080 0.000 0.866 231 L CB 0.399 42.479 42.059 0.036 0.000 1.264 231 L HN 0.814 nan 8.230 nan 0.000 0.483 232 G N -0.976 107.561 108.800 -0.438 0.000 2.634 232 G HA2 0.579 4.540 3.960 0.001 0.000 0.309 232 G HA3 0.579 4.540 3.960 0.001 0.000 0.309 232 G C -1.718 172.352 174.900 -1.383 0.000 1.299 232 G CA 0.024 44.473 45.100 -1.086 0.000 0.798 232 G HN 0.116 nan 8.290 nan 0.000 0.490 233 G N -1.694 106.237 108.800 -1.450 0.000 2.733 233 G HA2 0.754 4.714 3.960 0.001 0.000 0.297 233 G HA3 0.754 4.714 3.960 0.001 0.000 0.297 233 G C -1.171 173.595 174.900 -0.224 0.000 1.422 233 G CA 0.409 45.088 45.100 -0.702 0.000 0.942 233 G HN 1.655 nan 8.290 nan 0.000 0.510 234 A N 1.617 124.388 122.820 -0.080 0.000 2.310 234 A HA 0.658 4.978 4.320 0.001 0.000 0.304 234 A C -0.496 177.118 177.584 0.051 0.000 1.231 234 A CA -0.672 51.360 52.037 -0.008 0.000 0.799 234 A CB 0.753 19.731 19.000 -0.037 0.000 1.162 234 A HN 0.523 nan 8.150 nan 0.000 0.486 235 D N 2.317 122.770 120.400 0.089 0.000 2.425 235 D HA 0.194 4.835 4.640 0.001 0.000 0.247 235 D C -0.229 176.106 176.300 0.057 0.000 1.147 235 D CA 0.995 55.050 54.000 0.092 0.000 0.879 235 D CB 0.935 41.795 40.800 0.099 0.000 1.179 235 D HN 0.589 nan 8.370 nan 0.000 0.456 236 E N 1.134 121.366 120.200 0.054 0.000 2.316 236 E HA 0.442 4.793 4.350 0.001 0.000 0.254 236 E C 0.725 177.349 176.600 0.039 0.000 0.902 236 E CA -0.799 55.623 56.400 0.036 0.000 0.801 236 E CB 1.622 31.338 29.700 0.026 0.000 1.270 236 E HN 0.595 nan 8.360 nan 0.000 0.414 237 G N 2.750 111.571 108.800 0.034 0.000 2.591 237 G HA2 -0.439 3.522 3.960 0.001 0.000 0.298 237 G HA3 -0.439 3.522 3.960 0.001 0.000 0.298 237 G C 1.026 175.951 174.900 0.042 0.000 1.195 237 G CA 0.720 45.840 45.100 0.033 0.000 0.989 237 G HN 0.642 nan 8.290 nan 0.000 0.551 238 T N -0.674 113.907 114.554 0.044 0.000 3.129 238 T HA 0.501 4.851 4.350 0.001 0.000 0.251 238 T C 1.055 175.795 174.700 0.067 0.000 1.117 238 T CA 1.345 63.476 62.100 0.051 0.000 1.034 238 T CB 0.033 68.929 68.868 0.048 0.000 0.968 238 T HN 0.769 nan 8.240 nan 0.000 0.526 239 R N -0.206 120.337 120.500 0.071 0.000 2.922 239 R HA 0.667 5.008 4.340 0.001 0.000 0.256 239 R C -1.168 175.193 176.300 0.102 0.000 1.138 239 R CA -0.932 55.222 56.100 0.091 0.000 0.995 239 R CB 1.402 31.753 30.300 0.085 0.000 1.226 239 R HN 0.013 nan 8.270 nan 0.000 0.481 240 T N 0.646 115.277 114.554 0.128 0.000 2.841 240 T HA 0.494 4.844 4.350 0.001 0.000 0.285 240 T C -0.895 173.872 174.700 0.113 0.000 0.991 240 T CA -0.697 61.493 62.100 0.151 0.000 0.966 240 T CB 1.733 70.760 68.868 0.266 0.000 0.962 240 T HN 0.639 nan 8.240 nan 0.000 0.438 241 A N 4.134 126.992 122.820 0.063 0.000 2.276 241 A HA 0.692 5.013 4.320 0.001 0.000 0.300 241 A C 0.026 177.599 177.584 -0.019 0.000 1.235 241 A CA -0.600 51.456 52.037 0.030 0.000 0.867 241 A CB -0.048 18.959 19.000 0.011 0.000 1.137 241 A HN 0.865 nan 8.150 nan 0.000 0.527 242 L N 2.068 123.282 121.223 -0.015 0.000 2.371 242 L HA 0.347 4.688 4.340 0.001 0.000 0.272 242 L C 0.961 177.761 176.870 -0.116 0.000 1.124 242 L CA -0.266 54.506 54.840 -0.113 0.000 0.816 242 L CB 1.513 43.500 42.059 -0.121 0.000 1.129 242 L HN 0.664 nan 8.230 nan 0.000 0.448 243 S N 3.123 118.696 115.700 -0.211 0.000 2.404 243 S HA 0.550 5.020 4.470 0.001 0.000 0.309 243 S C -0.420 174.088 174.600 -0.152 0.000 1.076 243 S CA -0.753 57.348 58.200 -0.165 0.000 1.095 243 S CB 0.191 63.264 63.200 -0.211 0.000 0.972 243 S HN 0.408 nan 8.310 nan 0.000 0.484 244 V N 2.841 122.686 119.914 -0.116 0.000 3.113 244 V HA 0.839 4.960 4.120 0.001 0.000 0.316 244 V C -0.527 175.477 176.094 -0.151 0.000 1.125 244 V CA -0.850 61.359 62.300 -0.152 0.000 1.026 244 V CB 1.706 33.378 31.823 -0.251 0.000 1.080 244 V HN 0.437 nan 8.190 nan 0.000 0.444 245 V N 1.981 121.768 119.914 -0.210 0.000 2.459 245 V HA 0.814 4.935 4.120 0.001 0.000 0.295 245 V C 0.212 176.019 176.094 -0.480 0.000 1.029 245 V CA 0.480 62.565 62.300 -0.358 0.000 0.874 245 V CB 1.803 33.389 31.823 -0.395 0.000 0.985 245 V HN 1.334 nan 8.190 nan 0.000 0.438 246 T N 0.861 115.076 114.554 -0.565 0.000 2.883 246 T HA 0.619 4.970 4.350 0.001 0.000 0.301 246 T C -1.237 173.159 174.700 -0.506 0.000 1.158 246 T CA -0.744 61.178 62.100 -0.296 0.000 1.007 246 T CB 1.881 70.794 68.868 0.075 0.000 1.186 246 T HN 0.524 nan 8.240 nan 0.000 0.499 247 W N 1.910 123.165 121.300 -0.074 0.000 2.689 247 W HA 0.407 5.068 4.660 0.001 0.000 0.340 247 W C 0.441 177.039 176.519 0.131 0.000 1.060 247 W CA -0.869 56.413 57.345 -0.105 0.000 1.218 247 W CB 1.858 31.112 29.460 -0.343 0.000 1.410 247 W HN 0.961 nan 8.180 nan 0.000 0.528 248 N N -0.573 118.270 118.700 0.238 0.000 2.448 248 N HA 0.155 4.896 4.740 0.001 0.000 0.274 248 N C 0.608 176.216 175.510 0.164 0.000 1.239 248 N CA -0.558 52.594 53.050 0.171 0.000 0.982 248 N CB 0.984 39.521 38.487 0.083 0.000 1.199 248 N HN 0.132 nan 8.380 nan 0.000 0.576 249 S N -0.343 115.416 115.700 0.099 0.000 2.420 249 S HA -0.083 4.387 4.470 0.001 0.000 0.237 249 S C 1.013 175.652 174.600 0.064 0.000 1.023 249 S CA 1.061 59.306 58.200 0.074 0.000 0.991 249 S CB -0.147 63.077 63.200 0.039 0.000 0.792 249 S HN 0.490 nan 8.310 nan 0.000 0.488 250 K N 0.483 120.918 120.400 0.058 0.000 2.446 250 K HA 0.269 4.589 4.320 0.001 0.000 0.203 250 K C 1.211 177.839 176.600 0.046 0.000 1.027 250 K CA 0.428 56.740 56.287 0.042 0.000 1.166 250 K CB -0.092 32.426 32.500 0.031 0.000 0.869 250 K HN 0.428 nan 8.250 nan 0.000 0.504 251 G N 1.747 110.593 108.800 0.076 0.000 2.168 251 G HA2 -0.336 3.625 3.960 0.001 0.000 0.263 251 G HA3 -0.336 3.625 3.960 0.001 0.000 0.263 251 G C 0.173 175.157 174.900 0.139 0.000 0.977 251 G CA 0.435 45.584 45.100 0.081 0.000 0.659 251 G HN 0.365 nan 8.290 nan 0.000 0.533 252 K N 1.267 121.724 120.400 0.095 0.000 2.368 252 K HA 0.405 4.725 4.320 0.001 0.000 0.282 252 K C 0.480 177.036 176.600 -0.073 0.000 1.035 252 K CA 0.033 56.333 56.287 0.020 0.000 0.973 252 K CB 0.222 32.722 32.500 -0.001 0.000 0.957 252 K HN 0.107 nan 8.250 nan 0.000 0.474 253 T N 4.594 118.959 114.554 -0.315 0.000 2.918 253 T HA 0.318 4.669 4.350 0.001 0.000 0.302 253 T C 0.159 174.459 174.700 -0.668 0.000 1.045 253 T CA -0.036 61.545 62.100 -0.866 0.000 1.114 253 T CB 0.327 68.472 68.868 -1.205 0.000 0.965 253 T HN 0.430 nan 8.240 nan 0.000 0.540 254 I N 1.969 122.189 120.570 -0.584 0.000 2.722 254 I HA 0.465 4.636 4.170 0.001 0.000 0.295 254 I C -0.386 175.632 176.117 -0.164 0.000 1.161 254 I CA -0.922 60.251 61.300 -0.213 0.000 1.032 254 I CB 2.571 40.501 38.000 -0.117 0.000 1.244 254 I HN 0.387 nan 8.210 nan 0.000 0.421 255 K N 3.389 123.799 120.400 0.017 0.000 2.426 255 K HA 0.627 4.948 4.320 0.001 0.000 0.254 255 K C -1.421 175.176 176.600 -0.005 0.000 0.936 255 K CA -0.318 55.971 56.287 0.003 0.000 0.801 255 K CB 2.023 34.574 32.500 0.085 0.000 1.139 255 K HN 0.599 nan 8.250 nan 0.000 0.424 256 T N 2.437 116.977 114.554 -0.023 0.000 2.792 256 T HA 0.350 4.701 4.350 0.001 0.000 0.280 256 T C -1.065 173.614 174.700 -0.036 0.000 0.990 256 T CA -0.460 61.633 62.100 -0.012 0.000 0.960 256 T CB 1.563 70.443 68.868 0.020 0.000 0.939 256 T HN 0.479 nan 8.240 nan 0.000 0.439 257 T N 5.365 119.894 114.554 -0.042 0.000 2.906 257 T HA 0.462 4.813 4.350 0.001 0.000 0.302 257 T C -2.380 172.286 174.700 -0.057 0.000 1.002 257 T CA -1.033 61.027 62.100 -0.066 0.000 0.988 257 T CB 1.423 70.247 68.868 -0.073 0.000 0.972 257 T HN 0.280 nan 8.240 nan 0.000 0.447 258 P HA 0.148 nan 4.420 nan 0.000 0.271 258 P C 0.007 177.278 177.300 -0.049 0.000 1.244 258 P CA -0.628 62.443 63.100 -0.047 0.000 0.793 258 P CB 0.547 32.219 31.700 -0.047 0.000 0.984 259 E N 0.620 120.800 120.200 -0.035 0.000 2.376 259 E HA 0.214 4.565 4.350 0.001 0.000 0.266 259 E C 0.602 177.183 176.600 -0.031 0.000 1.009 259 E CA 0.412 56.793 56.400 -0.030 0.000 0.902 259 E CB -0.400 29.288 29.700 -0.020 0.000 0.972 259 E HN 0.729 nan 8.360 nan 0.000 0.439 260 G N 3.726 112.505 108.800 -0.034 0.000 2.198 260 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 260 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 260 G C 0.228 175.101 174.900 -0.045 0.000 1.025 260 G CA 0.493 45.575 45.100 -0.029 0.000 0.769 260 G HN 0.585 nan 8.290 nan 0.000 0.507 261 T N 1.054 115.562 114.554 -0.077 0.000 2.901 261 T HA 0.437 4.788 4.350 0.001 0.000 0.301 261 T C 0.522 175.137 174.700 -0.142 0.000 1.012 261 T CA 0.669 62.691 62.100 -0.130 0.000 1.135 261 T CB 0.926 69.694 68.868 -0.168 0.000 0.936 261 T HN 0.651 nan 8.240 nan 0.000 0.539 262 E N 2.965 123.062 120.200 -0.172 0.000 2.145 262 E HA 0.299 4.650 4.350 0.001 0.000 0.270 262 E C -0.872 175.555 176.600 -0.289 0.000 0.906 262 E CA -0.849 55.475 56.400 -0.127 0.000 0.761 262 E CB 1.112 30.836 29.700 0.040 0.000 1.116 262 E HN 0.524 nan 8.360 nan 0.000 0.408 263 E N 3.582 123.622 120.200 -0.266 0.000 2.366 263 E HA 0.008 4.359 4.350 0.001 0.000 0.266 263 E C -0.613 175.970 176.600 -0.029 0.000 1.015 263 E CA -0.059 56.112 56.400 -0.383 0.000 0.906 263 E CB 0.520 29.786 29.700 -0.723 0.000 0.979 263 E HN 0.460 nan 8.360 nan 0.000 0.443 264 W N 0.000 121.350 121.300 0.083 0.000 2.388 264 W HA 0.000 4.661 4.660 0.001 0.000 0.303 264 W CA 0.000 57.449 57.345 0.174 0.000 1.226 264 W CB 0.000 29.566 29.460 0.176 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535