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 2tbv_1_A DATA FIRST_RESID 101 DATA SEQUENCE GGVTVTSHRE YLTQVNNSSG FVVNGGIVGN SLQLNPSNGT LFSWLPALAS DATA SEQUENCE NFDQYSFNSV VLDYVPLCGT TEVGRVALYF DKDSQDPEPA DRVELANFGV DATA SEQUENCE LKETAPWAEA MLRIPTDKVK RYCNDSATVD QKLIDLGQLG IATYGGAGAD DATA SEQUENCE AVGELFLARS VTLYFPQPTN TLLSSKRLDL TGSLADATGP GYLVLTRTPT DATA SEQUENCE VLTHTFRATG TFNLSGGLRC LTSLTLGATG AVVINDILAI DNVGTASDYF DATA SEQUENCE LNCTVSSLPA TVTFTVSGVA AGILLVGRAR ANVVNLL 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G C 0.000 174.873 174.900 -0.045 0.000 0.946 101 G CA 0.000 nan 45.100 nan 0.000 0.502 102 G N -1.717 107.074 108.800 -0.015 0.000 2.272 102 G HA2 0.142 4.102 3.960 0.000 0.000 0.280 102 G HA3 0.142 4.102 3.960 0.000 0.000 0.280 102 G C -0.048 174.902 174.900 0.083 0.000 1.067 102 G CA 0.419 45.537 45.100 0.031 0.000 0.902 102 G HN 1.622 nan 8.290 nan 0.000 0.500 103 V N 0.490 120.393 119.914 -0.017 0.000 2.334 103 V HA 0.670 4.790 4.120 0.000 0.000 0.281 103 V C 0.698 176.645 176.094 -0.244 0.000 1.016 103 V CA -0.025 62.191 62.300 -0.141 0.000 0.832 103 V CB 1.465 33.158 31.823 -0.217 0.000 0.999 103 V HN 0.526 nan 8.190 nan 0.000 0.439 104 T N 4.581 118.925 114.554 -0.351 0.000 2.882 104 T HA 0.638 4.988 4.350 0.000 0.000 0.287 104 T C -0.553 173.950 174.700 -0.328 0.000 0.992 104 T CA -0.178 61.744 62.100 -0.297 0.000 1.076 104 T CB 1.129 69.792 68.868 -0.342 0.000 0.961 104 T HN 0.432 nan 8.240 nan 0.000 0.490 105 V N 4.520 124.315 119.914 -0.197 0.000 2.588 105 V HA 0.535 4.655 4.120 0.000 0.000 0.304 105 V C 0.035 176.091 176.094 -0.063 0.000 1.042 105 V CA -0.830 61.383 62.300 -0.146 0.000 0.877 105 V CB 2.238 34.001 31.823 -0.101 0.000 0.996 105 V HN 1.036 nan 8.190 nan 0.000 0.425 106 T N 2.911 117.442 114.554 -0.037 0.000 2.829 106 T HA 0.631 4.981 4.350 0.000 0.000 0.280 106 T C -0.321 174.420 174.700 0.069 0.000 0.999 106 T CA -0.602 61.522 62.100 0.040 0.000 0.983 106 T CB 1.544 70.427 68.868 0.025 0.000 0.968 106 T HN 0.854 nan 8.240 nan 0.000 0.446 107 S N 2.746 118.505 115.700 0.098 0.000 2.721 107 S HA 0.488 4.958 4.470 0.000 0.000 0.264 107 S C -1.024 173.645 174.600 0.115 0.000 1.161 107 S CA -0.907 57.352 58.200 0.099 0.000 1.113 107 S CB 0.854 64.090 63.200 0.059 0.000 1.079 107 S HN 0.868 nan 8.310 nan 0.000 0.479 108 H N 2.284 121.352 119.070 -0.004 0.000 2.931 108 H HA 0.592 5.148 4.556 0.000 0.000 0.331 108 H C -1.249 174.043 175.328 -0.059 0.000 1.273 108 H CA -1.017 54.959 56.048 -0.121 0.000 1.171 108 H CB 2.071 31.637 29.762 -0.326 0.000 1.898 108 H HN 0.721 nan 8.280 nan 0.000 0.562 109 R N 2.432 122.281 120.500 -1.084 0.000 2.412 109 R HA 0.242 4.582 4.340 0.000 0.000 0.304 109 R C -1.355 174.518 176.300 -0.712 0.000 1.066 109 R CA -0.395 55.314 56.100 -0.652 0.000 0.923 109 R CB 0.777 30.801 30.300 -0.459 0.000 1.156 109 R HN 0.645 nan 8.270 nan 0.000 0.513 110 E N 3.152 123.303 120.200 -0.080 0.000 2.179 110 E HA 0.075 4.425 4.350 0.000 0.000 0.275 110 E C -1.065 175.736 176.600 0.336 0.000 0.945 110 E CA -0.821 55.725 56.400 0.243 0.000 0.792 110 E CB 1.586 31.562 29.700 0.460 0.000 1.125 110 E HN 0.400 nan 8.360 nan 0.000 0.397 111 Y N 3.060 123.512 120.300 0.252 0.000 2.459 111 Y HA 0.023 4.573 4.550 0.000 0.000 0.349 111 Y C 0.245 176.085 175.900 -0.100 0.000 1.266 111 Y CA 0.754 58.866 58.100 0.020 0.000 1.483 111 Y CB 0.493 38.973 38.460 0.033 0.000 1.362 111 Y HN 0.570 nan 8.280 nan 0.000 0.628 112 L N 0.827 121.656 121.223 -0.656 0.000 2.463 112 L HA 0.297 4.637 4.340 0.000 0.000 0.208 112 L C -0.227 176.427 176.870 -0.361 0.000 1.082 112 L CA 0.801 55.430 54.840 -0.352 0.000 0.997 112 L CB 0.818 42.661 42.059 -0.360 0.000 1.953 112 L HN 0.753 nan 8.230 nan 0.000 0.499 113 T N -0.949 113.238 114.554 -0.613 0.000 2.733 113 T HA 0.165 4.515 4.350 0.000 0.000 0.312 113 T C -2.142 172.338 174.700 -0.366 0.000 1.590 113 T CA -0.434 61.479 62.100 -0.312 0.000 1.005 113 T CB 1.623 70.402 68.868 -0.149 0.000 1.528 113 T HN 0.194 nan 8.240 nan 0.000 0.496 114 Q N 2.675 122.392 119.800 -0.138 0.000 2.372 114 Q HA 0.605 4.945 4.340 0.000 0.000 0.259 114 Q C -1.276 174.692 176.000 -0.053 0.000 0.993 114 Q CA -0.576 55.174 55.803 -0.089 0.000 0.854 114 Q CB 1.185 29.926 28.738 0.005 0.000 1.231 114 Q HN 0.516 nan 8.270 nan 0.000 0.462 115 V N 5.109 125.001 119.914 -0.037 0.000 2.408 115 V HA 0.141 4.261 4.120 0.000 0.000 0.267 115 V C -0.124 175.972 176.094 0.003 0.000 1.047 115 V CA -0.401 61.891 62.300 -0.013 0.000 0.937 115 V CB 0.958 32.788 31.823 0.012 0.000 0.999 115 V HN 0.788 nan 8.190 nan 0.000 0.472 116 N N 3.993 122.687 118.700 -0.010 0.000 2.530 116 N HA 0.241 4.981 4.740 0.000 0.000 0.277 116 N C -0.004 175.495 175.510 -0.019 0.000 1.168 116 N CA -0.140 52.907 53.050 -0.005 0.000 0.979 116 N CB 0.509 38.993 38.487 -0.004 0.000 1.141 116 N HN 0.687 nan 8.380 nan 0.000 0.459 117 N N -0.707 117.987 118.700 -0.011 0.000 2.354 117 N HA 0.336 5.076 4.740 0.000 0.000 0.246 117 N C -0.456 175.043 175.510 -0.017 0.000 1.285 117 N CA -0.021 53.015 53.050 -0.023 0.000 0.925 117 N CB 0.528 39.011 38.487 -0.008 0.000 1.174 117 N HN 0.623 nan 8.380 nan 0.000 0.478 118 S N -1.930 113.758 115.700 -0.020 0.000 2.685 118 S HA 0.414 4.884 4.470 0.000 0.000 0.282 118 S C 0.487 175.105 174.600 0.031 0.000 1.159 118 S CA -0.486 57.720 58.200 0.010 0.000 0.833 118 S CB 1.384 64.594 63.200 0.017 0.000 1.151 118 S HN 0.523 nan 8.310 nan 0.000 0.485 119 S N 0.245 115.977 115.700 0.053 0.000 2.404 119 S HA 0.232 4.702 4.470 0.000 0.000 0.223 119 S C 1.595 176.261 174.600 0.110 0.000 1.040 119 S CA 0.597 58.841 58.200 0.073 0.000 0.957 119 S CB -1.270 61.966 63.200 0.061 0.000 0.826 119 S HN 1.099 nan 8.310 nan 0.000 0.491 120 G N 1.040 109.904 108.800 0.106 0.000 2.561 120 G HA2 0.350 4.310 3.960 0.000 0.000 0.208 120 G HA3 0.350 4.310 3.960 0.000 0.000 0.208 120 G C -0.211 174.844 174.900 0.259 0.000 1.510 120 G CA 0.502 45.690 45.100 0.147 0.000 0.941 120 G HN 0.614 nan 8.290 nan 0.000 0.478 121 F N 0.025 120.023 119.950 0.081 0.000 3.306 121 F HA 0.475 5.002 4.527 0.000 0.000 0.370 121 F C -1.090 174.761 175.800 0.084 0.000 1.251 121 F CA -1.110 56.957 58.000 0.111 0.000 1.276 121 F CB 0.766 39.813 39.000 0.078 0.000 1.682 121 F HN 0.206 nan 8.300 nan 0.000 0.697 122 V N 5.375 125.202 119.914 -0.145 0.000 2.769 122 V HA 0.825 4.945 4.120 0.000 0.000 0.312 122 V C -0.358 175.651 176.094 -0.141 0.000 1.058 122 V CA -0.826 61.449 62.300 -0.042 0.000 0.952 122 V CB 1.783 33.590 31.823 -0.026 0.000 1.019 122 V HN 0.550 nan 8.190 nan 0.000 0.445 123 V N 0.771 120.707 119.914 0.037 0.000 3.181 123 V HA 0.380 4.501 4.120 0.000 0.000 0.314 123 V C 0.545 176.651 176.094 0.019 0.000 1.173 123 V CA -1.134 61.203 62.300 0.060 0.000 1.052 123 V CB 2.025 33.973 31.823 0.210 0.000 1.123 123 V HN 0.945 nan 8.190 nan 0.000 0.454 124 N N 2.334 121.036 118.700 0.004 0.000 2.861 124 N HA -0.220 4.520 4.740 0.000 0.000 0.278 124 N C 0.982 176.491 175.510 -0.001 0.000 1.081 124 N CA 1.290 54.325 53.050 -0.024 0.000 0.892 124 N CB -0.598 37.869 38.487 -0.033 0.000 0.942 124 N HN 1.167 nan 8.380 nan 0.000 0.615 125 G N -1.779 107.021 108.800 0.000 0.000 2.480 125 G HA2 -0.081 3.879 3.960 0.000 0.000 0.193 125 G HA3 -0.081 3.879 3.960 0.000 0.000 0.193 125 G C 0.620 175.532 174.900 0.020 0.000 1.004 125 G CA 0.094 45.197 45.100 0.005 0.000 0.696 125 G HN 1.098 nan 8.290 nan 0.000 0.478 126 G N -0.093 108.730 108.800 0.038 0.000 2.132 126 G HA2 -0.135 3.825 3.960 0.000 0.000 0.228 126 G HA3 -0.135 3.825 3.960 0.000 0.000 0.228 126 G C 0.195 175.127 174.900 0.053 0.000 1.000 126 G CA 0.596 45.734 45.100 0.064 0.000 0.693 126 G HN 1.279 nan 8.290 nan 0.000 0.515 127 I N -0.907 119.688 120.570 0.043 0.000 3.023 127 I HA 0.738 4.909 4.170 0.000 0.000 0.312 127 I C 0.482 176.622 176.117 0.039 0.000 1.056 127 I CA -1.545 59.779 61.300 0.041 0.000 1.033 127 I CB 2.122 40.139 38.000 0.029 0.000 1.233 127 I HN -0.085 nan 8.210 nan 0.000 0.462 128 V N 0.537 120.471 119.914 0.034 0.000 3.113 128 V HA 0.820 4.940 4.120 0.000 0.000 0.316 128 V C 0.005 176.115 176.094 0.028 0.000 1.125 128 V CA -0.594 61.729 62.300 0.038 0.000 1.026 128 V CB 1.596 33.442 31.823 0.038 0.000 1.080 128 V HN 1.051 nan 8.190 nan 0.000 0.444 129 G N 2.192 111.010 108.800 0.030 0.000 2.846 129 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 129 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 129 G C -0.034 174.877 174.900 0.018 0.000 1.017 129 G CA -0.220 44.893 45.100 0.022 0.000 1.188 129 G HN 0.862 nan 8.290 nan 0.000 0.518 130 N N 0.848 119.561 118.700 0.022 0.000 2.830 130 N HA -0.251 4.489 4.740 0.000 0.000 0.275 130 N C 1.945 177.449 175.510 -0.011 0.000 1.028 130 N CA 1.217 54.274 53.050 0.010 0.000 0.886 130 N CB -0.132 38.361 38.487 0.009 0.000 0.937 130 N HN 0.869 nan 8.380 nan 0.000 0.604 131 S N 0.775 116.470 115.700 -0.008 0.000 2.427 131 S HA -0.227 4.243 4.470 0.000 0.000 0.261 131 S C 1.682 176.257 174.600 -0.042 0.000 1.091 131 S CA 1.233 59.422 58.200 -0.018 0.000 1.251 131 S CB -0.160 63.031 63.200 -0.016 0.000 1.160 131 S HN 0.568 nan 8.310 nan 0.000 0.436 132 L N 1.267 122.445 121.223 -0.075 0.000 2.551 132 L HA 0.047 4.387 4.340 0.000 0.000 0.228 132 L C 0.869 177.668 176.870 -0.119 0.000 1.153 132 L CA 0.230 55.001 54.840 -0.116 0.000 0.851 132 L CB -0.581 41.371 42.059 -0.177 0.000 0.959 132 L HN 0.490 nan 8.230 nan 0.000 0.451 133 Q N 0.941 120.689 119.800 -0.086 0.000 3.873 133 Q HA -0.210 4.130 4.340 0.000 0.000 0.395 133 Q C 0.086 176.063 176.000 -0.038 0.000 1.065 133 Q CA 0.138 55.904 55.803 -0.061 0.000 1.207 133 Q CB -0.042 28.688 28.738 -0.014 0.000 1.185 133 Q HN 0.144 nan 8.270 nan 0.000 0.527 134 L N 4.062 125.259 121.223 -0.043 0.000 2.530 134 L HA 0.024 4.365 4.340 0.000 0.000 0.247 134 L C -0.271 176.726 176.870 0.211 0.000 1.416 134 L CA 0.785 55.658 54.840 0.055 0.000 1.202 134 L CB -0.785 41.276 42.059 0.003 0.000 1.415 134 L HN 0.447 nan 8.230 nan 0.000 0.443 135 N N 2.097 120.898 118.700 0.169 0.000 2.354 135 N HA 0.532 5.272 4.740 0.000 0.000 0.287 135 N C -2.830 172.673 175.510 -0.012 0.000 1.016 135 N CA -1.886 51.130 53.050 -0.057 0.000 0.871 135 N CB 2.066 40.485 38.487 -0.114 0.000 1.299 135 N HN -0.071 nan 8.380 nan 0.000 0.482 136 P HA 0.274 nan 4.420 nan 0.000 0.238 136 P C -1.560 175.750 177.300 0.017 0.000 1.758 136 P CA -0.462 62.664 63.100 0.043 0.000 1.142 136 P CB 0.281 31.845 31.700 -0.227 0.000 1.722 137 S N 1.052 116.802 115.700 0.084 0.000 2.733 137 S HA 0.404 4.874 4.470 0.000 0.000 0.294 137 S C -0.021 174.637 174.600 0.097 0.000 1.149 137 S CA -0.637 57.639 58.200 0.126 0.000 1.034 137 S CB 0.945 64.194 63.200 0.082 0.000 1.015 137 S HN 0.092 nan 8.310 nan 0.000 0.486 138 N N 2.061 120.838 118.700 0.129 0.000 2.200 138 N HA 0.171 4.911 4.740 0.000 0.000 0.224 138 N C 1.740 177.312 175.510 0.103 0.000 1.179 138 N CA 0.600 53.713 53.050 0.105 0.000 0.877 138 N CB 0.380 38.917 38.487 0.084 0.000 1.072 138 N HN 0.984 nan 8.380 nan 0.000 0.519 139 G N 0.803 109.661 108.800 0.097 0.000 3.710 139 G HA2 -0.448 3.512 3.960 0.000 0.000 0.250 139 G HA3 -0.448 3.512 3.960 0.000 0.000 0.250 139 G C 1.364 176.375 174.900 0.184 0.000 1.046 139 G CA 2.295 47.452 45.100 0.094 0.000 0.713 139 G HN 0.385 nan 8.290 nan 0.000 0.749 140 T N 0.182 114.791 114.554 0.091 0.000 2.708 140 T HA -0.034 4.317 4.350 0.000 0.000 0.266 140 T C 2.153 176.907 174.700 0.090 0.000 1.037 140 T CA 1.311 63.478 62.100 0.111 0.000 1.146 140 T CB -0.161 68.732 68.868 0.043 0.000 0.865 140 T HN 0.162 nan 8.240 nan 0.000 0.435 141 L N -0.061 121.177 121.223 0.025 0.000 2.071 141 L HA 0.365 4.705 4.340 0.000 0.000 0.201 141 L C 0.133 176.968 176.870 -0.058 0.000 1.076 141 L CA 1.254 56.031 54.840 -0.105 0.000 0.755 141 L CB -0.752 41.106 42.059 -0.336 0.000 0.915 141 L HN 0.200 nan 8.230 nan 0.000 0.445 142 F N 0.592 120.634 119.950 0.153 0.000 2.406 142 F HA 0.137 4.664 4.527 0.000 0.000 0.358 142 F C 1.702 177.649 175.800 0.246 0.000 1.161 142 F CA -0.049 58.075 58.000 0.207 0.000 1.185 142 F CB 0.319 39.444 39.000 0.208 0.000 1.421 142 F HN 0.121 nan 8.300 nan 0.000 0.576 143 S N 1.129 117.085 115.700 0.427 0.000 2.547 143 S HA -0.162 4.308 4.470 0.000 0.000 0.235 143 S C 1.294 176.115 174.600 0.368 0.000 0.980 143 S CA 0.293 58.711 58.200 0.364 0.000 0.941 143 S CB -0.211 63.170 63.200 0.302 0.000 0.763 143 S HN 0.846 nan 8.310 nan 0.000 0.532 144 W N 0.634 122.068 121.300 0.223 0.000 3.517 144 W HA 0.443 5.103 4.660 0.000 0.000 0.234 144 W C 1.569 178.128 176.519 0.067 0.000 0.972 144 W CA -0.362 57.056 57.345 0.122 0.000 2.002 144 W CB -0.253 29.287 29.460 0.132 0.000 1.018 144 W HN 0.169 nan 8.180 nan 0.000 0.712 145 L N 3.637 125.095 121.223 0.391 0.000 2.357 145 L HA -0.180 4.160 4.340 0.000 0.000 0.220 145 L C -0.536 176.339 176.870 0.009 0.000 1.123 145 L CA 1.269 56.159 54.840 0.083 0.000 0.782 145 L CB -1.336 40.654 42.059 -0.116 0.000 0.910 145 L HN -0.095 nan 8.230 nan 0.000 0.442 146 P HA -0.283 nan 4.420 nan 0.000 0.218 146 P C 0.558 177.885 177.300 0.046 0.000 1.165 146 P CA 2.529 65.700 63.100 0.117 0.000 0.922 146 P CB -0.088 31.702 31.700 0.149 0.000 0.794 147 A N -1.897 120.907 122.820 -0.027 0.000 2.965 147 A HA 0.478 4.798 4.320 0.000 0.000 0.304 147 A C 1.550 179.084 177.584 -0.083 0.000 1.214 147 A CA -0.391 51.627 52.037 -0.033 0.000 0.977 147 A CB -0.826 18.143 19.000 -0.051 0.000 1.127 147 A HN 0.143 nan 8.150 nan 0.000 0.572 148 L N -1.596 119.580 121.223 -0.078 0.000 2.666 148 L HA 0.265 4.605 4.340 0.000 0.000 0.184 148 L C 2.141 179.037 176.870 0.043 0.000 1.092 148 L CA 0.804 55.597 54.840 -0.078 0.000 0.857 148 L CB -0.156 41.786 42.059 -0.195 0.000 1.281 148 L HN 0.315 nan 8.230 nan 0.000 0.489 149 A N -0.567 122.258 122.820 0.009 0.000 2.236 149 A HA 0.089 4.409 4.320 0.000 0.000 0.214 149 A C 1.486 179.168 177.584 0.164 0.000 1.287 149 A CA 0.704 52.789 52.037 0.081 0.000 0.909 149 A CB -0.467 18.525 19.000 -0.014 0.000 0.839 149 A HN 0.336 nan 8.150 nan 0.000 0.486 150 S N -0.525 115.264 115.700 0.148 0.000 2.578 150 S HA 0.089 4.559 4.470 0.000 0.000 0.228 150 S C 1.091 175.759 174.600 0.114 0.000 1.022 150 S CA -0.343 57.923 58.200 0.110 0.000 0.967 150 S CB 0.056 63.300 63.200 0.073 0.000 0.914 150 S HN 0.705 nan 8.310 nan 0.000 0.515 151 N N 0.576 119.383 118.700 0.178 0.000 2.235 151 N HA 0.302 5.042 4.740 0.000 0.000 0.209 151 N C -1.024 174.450 175.510 -0.061 0.000 1.122 151 N CA 0.386 53.478 53.050 0.071 0.000 0.845 151 N CB 0.496 39.028 38.487 0.074 0.000 1.004 151 N HN 0.251 nan 8.380 nan 0.000 0.499 152 F N -0.880 119.109 119.950 0.065 0.000 2.650 152 F HA 0.284 4.811 4.527 0.000 0.000 0.320 152 F C 1.042 176.935 175.800 0.155 0.000 1.091 152 F CA -0.936 57.133 58.000 0.115 0.000 0.962 152 F CB 1.707 40.771 39.000 0.106 0.000 1.363 152 F HN -0.260 nan 8.300 nan 0.000 0.482 153 D N -0.635 120.027 120.400 0.436 0.000 2.489 153 D HA 0.067 4.707 4.640 0.000 0.000 0.231 153 D C -0.460 176.059 176.300 0.365 0.000 1.114 153 D CA 0.708 54.915 54.000 0.345 0.000 0.842 153 D CB 0.765 41.719 40.800 0.257 0.000 1.133 153 D HN 0.302 nan 8.370 nan 0.000 0.506 154 Q N 0.375 120.398 119.800 0.372 0.000 2.372 154 Q HA 0.268 4.608 4.340 0.000 0.000 0.273 154 Q C -0.994 175.194 176.000 0.313 0.000 1.078 154 Q CA -0.792 55.116 55.803 0.175 0.000 0.806 154 Q CB 2.503 31.256 28.738 0.026 0.000 1.332 154 Q HN 0.208 nan 8.270 nan 0.000 0.435 155 Y N -1.452 118.904 120.300 0.094 0.000 2.536 155 Y HA 0.849 5.399 4.550 0.000 0.000 0.347 155 Y C -0.641 175.248 175.900 -0.018 0.000 1.000 155 Y CA -0.966 57.134 58.100 0.000 0.000 1.051 155 Y CB 2.254 40.637 38.460 -0.127 0.000 1.259 155 Y HN 0.479 nan 8.280 nan 0.000 0.468 156 S N 2.957 118.716 115.700 0.099 0.000 2.570 156 S HA 0.514 4.984 4.470 0.000 0.000 0.286 156 S C -1.684 172.954 174.600 0.063 0.000 1.143 156 S CA -0.730 57.508 58.200 0.062 0.000 0.921 156 S CB 0.350 63.615 63.200 0.109 0.000 1.108 156 S HN 0.695 nan 8.310 nan 0.000 0.456 157 F N 2.912 122.995 119.950 0.222 0.000 2.362 157 F HA 0.567 5.094 4.527 0.000 0.000 0.340 157 F C 1.611 177.482 175.800 0.119 0.000 1.088 157 F CA -0.219 57.882 58.000 0.169 0.000 1.096 157 F CB 1.164 40.280 39.000 0.193 0.000 1.486 157 F HN 0.764 nan 8.300 nan 0.000 0.500 158 N N -1.942 116.951 118.700 0.322 0.000 2.011 158 N HA 0.046 4.786 4.740 0.000 0.000 0.254 158 N C -1.145 174.446 175.510 0.135 0.000 1.205 158 N CA -0.063 53.094 53.050 0.178 0.000 0.783 158 N CB 1.035 39.597 38.487 0.126 0.000 1.472 158 N HN 0.266 nan 8.380 nan 0.000 0.524 159 S N 0.714 116.503 115.700 0.148 0.000 2.546 159 S HA 0.713 5.183 4.470 0.000 0.000 0.272 159 S C -1.903 172.734 174.600 0.062 0.000 1.140 159 S CA -0.429 57.818 58.200 0.077 0.000 0.920 159 S CB 1.407 64.642 63.200 0.058 0.000 1.083 159 S HN -0.083 nan 8.310 nan 0.000 0.476 160 V N 4.074 123.981 119.914 -0.011 0.000 2.817 160 V HA 0.661 4.781 4.120 0.000 0.000 0.303 160 V C -1.138 174.931 176.094 -0.043 0.000 1.151 160 V CA -0.645 61.625 62.300 -0.050 0.000 0.929 160 V CB 1.914 33.614 31.823 -0.206 0.000 1.030 160 V HN 0.753 nan 8.190 nan 0.000 0.427 161 V N 5.020 124.920 119.914 -0.023 0.000 2.733 161 V HA 0.512 4.632 4.120 0.000 0.000 0.306 161 V C -0.515 175.568 176.094 -0.018 0.000 1.084 161 V CA -0.572 61.714 62.300 -0.024 0.000 0.905 161 V CB 2.165 33.978 31.823 -0.017 0.000 1.010 161 V HN 0.701 nan 8.190 nan 0.000 0.424 162 L N 3.674 124.883 121.223 -0.024 0.000 2.326 162 L HA 0.538 4.878 4.340 0.000 0.000 0.278 162 L C -0.305 176.576 176.870 0.017 0.000 1.092 162 L CA -0.097 54.732 54.840 -0.018 0.000 0.810 162 L CB 0.969 43.001 42.059 -0.044 0.000 1.153 162 L HN 0.611 nan 8.230 nan 0.000 0.439 163 D N 2.186 122.619 120.400 0.054 0.000 2.375 163 D HA 0.206 4.846 4.640 0.000 0.000 0.247 163 D C -1.456 174.934 176.300 0.150 0.000 1.061 163 D CA -0.239 53.813 54.000 0.087 0.000 0.834 163 D CB 2.422 43.271 40.800 0.081 0.000 1.247 163 D HN 0.326 nan 8.370 nan 0.000 0.489 164 Y N 3.305 123.601 120.300 -0.006 0.000 2.447 164 Y HA 0.324 4.874 4.550 0.000 0.000 0.325 164 Y C -0.852 175.046 175.900 -0.003 0.000 0.976 164 Y CA -0.475 57.614 58.100 -0.018 0.000 1.280 164 Y CB 0.570 38.991 38.460 -0.066 0.000 1.104 164 Y HN 0.087 nan 8.280 nan 0.000 0.486 165 V N 7.218 126.814 119.914 -0.530 0.000 3.369 165 V HA 0.644 4.765 4.120 0.000 0.000 0.309 165 V C -2.428 173.191 176.094 -0.792 0.000 1.069 165 V CA -2.009 60.046 62.300 -0.409 0.000 1.042 165 V CB 1.734 33.476 31.823 -0.134 0.000 1.192 165 V HN 0.667 nan 8.190 nan 0.000 0.447 166 P HA 0.392 nan 4.420 nan 0.000 0.308 166 P C 0.109 177.359 177.300 -0.084 0.000 1.694 166 P CA -0.513 62.429 63.100 -0.264 0.000 1.342 166 P CB 1.389 33.039 31.700 -0.084 0.000 1.227 167 L N 0.852 122.039 121.223 -0.060 0.000 2.217 167 L HA 0.025 4.365 4.340 0.000 0.000 0.211 167 L C 1.208 178.091 176.870 0.022 0.000 1.107 167 L CA 0.697 55.533 54.840 -0.007 0.000 0.783 167 L CB -1.259 40.801 42.059 0.001 0.000 0.919 167 L HN 0.216 nan 8.230 nan 0.000 0.442 168 C N 0.805 120.132 119.300 0.045 0.000 2.769 168 C HA 0.736 5.196 4.460 0.000 0.000 0.296 168 C C 0.962 176.000 174.990 0.081 0.000 1.538 168 C CA -0.211 58.847 59.018 0.067 0.000 2.178 168 C CB -0.445 27.354 27.740 0.098 0.000 2.077 168 C HN 0.424 nan 8.230 nan 0.000 0.648 169 G N -1.064 107.780 108.800 0.073 0.000 2.519 169 G HA2 0.521 4.481 3.960 0.000 0.000 0.307 169 G HA3 0.521 4.481 3.960 0.000 0.000 0.307 169 G C 0.303 175.190 174.900 -0.021 0.000 1.266 169 G CA 0.251 45.376 45.100 0.042 0.000 0.970 169 G HN 1.325 nan 8.290 nan 0.000 0.481 170 T N -2.114 112.383 114.554 -0.096 0.000 3.890 170 T HA -0.012 4.338 4.350 0.000 0.000 0.263 170 T C 1.098 175.410 174.700 -0.646 0.000 1.166 170 T CA 1.419 63.236 62.100 -0.473 0.000 0.978 170 T CB -0.274 68.361 68.868 -0.389 0.000 1.040 170 T HN 0.637 nan 8.240 nan 0.000 0.595 171 T N -1.384 112.945 114.554 -0.376 0.000 3.252 171 T HA 0.219 4.569 4.350 0.000 0.000 0.295 171 T C 0.192 174.807 174.700 -0.141 0.000 0.897 171 T CA -0.291 61.648 62.100 -0.268 0.000 0.905 171 T CB 0.225 68.990 68.868 -0.171 0.000 1.202 171 T HN 0.482 nan 8.240 nan 0.000 0.592 172 E N 0.926 121.078 120.200 -0.079 0.000 2.416 172 E HA 0.351 4.701 4.350 0.000 0.000 0.254 172 E C -0.745 175.887 176.600 0.054 0.000 1.241 172 E CA 0.089 56.508 56.400 0.032 0.000 0.969 172 E CB 0.711 30.471 29.700 0.099 0.000 0.999 172 E HN 0.100 nan 8.360 nan 0.000 0.481 173 V N 2.166 122.124 119.914 0.073 0.000 2.516 173 V HA 0.715 4.835 4.120 0.000 0.000 0.271 173 V C 0.179 176.316 176.094 0.071 0.000 0.992 173 V CA 0.063 62.413 62.300 0.083 0.000 0.857 173 V CB 0.558 32.410 31.823 0.048 0.000 1.047 173 V HN 0.756 nan 8.190 nan 0.000 0.455 174 G N 3.188 112.033 108.800 0.075 0.000 2.570 174 G HA2 0.746 4.706 3.960 0.000 0.000 0.310 174 G HA3 0.746 4.706 3.960 0.000 0.000 0.310 174 G C -1.890 172.931 174.900 -0.132 0.000 1.266 174 G CA -0.868 44.220 45.100 -0.020 0.000 0.825 174 G HN 0.468 nan 8.290 nan 0.000 0.483 175 R N -1.059 119.258 120.500 -0.306 0.000 2.621 175 R HA 0.727 5.067 4.340 0.000 0.000 0.284 175 R C -1.092 174.935 176.300 -0.454 0.000 0.998 175 R CA -0.372 55.427 56.100 -0.500 0.000 0.895 175 R CB 2.082 31.718 30.300 -1.107 0.000 1.195 175 R HN 0.540 nan 8.270 nan 0.000 0.450 176 V N 1.639 121.296 119.914 -0.429 0.000 3.019 176 V HA 0.968 5.089 4.120 0.000 0.000 0.317 176 V C -0.815 175.045 176.094 -0.390 0.000 1.094 176 V CA -0.533 61.502 62.300 -0.443 0.000 1.000 176 V CB 1.999 33.436 31.823 -0.643 0.000 1.060 176 V HN 0.896 nan 8.190 nan 0.000 0.443 177 A N 3.178 125.818 122.820 -0.300 0.000 2.512 177 A HA 0.616 4.936 4.320 0.000 0.000 0.290 177 A C -1.376 176.167 177.584 -0.068 0.000 1.041 177 A CA -0.458 51.482 52.037 -0.161 0.000 0.911 177 A CB 0.597 19.571 19.000 -0.043 0.000 1.407 177 A HN 0.674 nan 8.150 nan 0.000 0.398 178 L N 3.738 124.904 121.223 -0.095 0.000 2.265 178 L HA 0.619 4.959 4.340 0.000 0.000 0.288 178 L C 0.017 176.884 176.870 -0.006 0.000 1.058 178 L CA -0.617 54.169 54.840 -0.090 0.000 0.809 178 L CB 0.473 42.457 42.059 -0.124 0.000 1.179 178 L HN 0.866 nan 8.230 nan 0.000 0.429 179 Y N 2.034 122.238 120.300 -0.160 0.000 2.753 179 Y HA 0.733 5.283 4.550 0.000 0.000 0.324 179 Y C -1.317 174.465 175.900 -0.196 0.000 1.147 179 Y CA -1.782 56.185 58.100 -0.222 0.000 1.173 179 Y CB 1.616 39.784 38.460 -0.486 0.000 1.361 179 Y HN 0.316 nan 8.280 nan 0.000 0.545 180 F N 2.011 121.858 119.950 -0.171 0.000 2.828 180 F HA 0.292 4.819 4.527 0.000 0.000 0.355 180 F C -1.353 174.436 175.800 -0.019 0.000 1.200 180 F CA -0.719 57.186 58.000 -0.158 0.000 1.062 180 F CB 0.870 39.826 39.000 -0.075 0.000 1.351 180 F HN 0.714 nan 8.300 nan 0.000 0.504 181 D N 5.195 125.379 120.400 -0.360 0.000 2.313 181 D HA 0.109 4.749 4.640 0.000 0.000 0.239 181 D C 0.809 176.870 176.300 -0.398 0.000 1.142 181 D CA -0.132 53.839 54.000 -0.049 0.000 0.847 181 D CB 1.941 42.854 40.800 0.189 0.000 1.082 181 D HN 0.592 nan 8.370 nan 0.000 0.480 182 K N 2.337 122.732 120.400 -0.009 0.000 2.360 182 K HA -0.146 4.174 4.320 0.000 0.000 0.201 182 K C 0.132 176.757 176.600 0.041 0.000 1.046 182 K CA 0.623 56.958 56.287 0.079 0.000 0.945 182 K CB 0.035 32.705 32.500 0.282 0.000 0.750 182 K HN 0.245 nan 8.250 nan 0.000 0.464 183 D N -0.346 120.079 120.400 0.042 0.000 2.524 183 D HA 0.049 4.689 4.640 0.000 0.000 0.222 183 D C 0.262 176.572 176.300 0.016 0.000 1.142 183 D CA 0.041 54.068 54.000 0.045 0.000 0.973 183 D CB 0.292 41.133 40.800 0.068 0.000 1.025 183 D HN 0.056 nan 8.370 nan 0.000 0.519 184 S N 2.534 118.231 115.700 -0.005 0.000 2.484 184 S HA -0.290 4.181 4.470 0.000 0.000 0.269 184 S C 1.259 175.867 174.600 0.014 0.000 0.997 184 S CA 1.797 59.992 58.200 -0.007 0.000 0.973 184 S CB 0.014 63.230 63.200 0.028 0.000 0.737 184 S HN 0.644 nan 8.310 nan 0.000 0.515 185 Q N -0.996 118.822 119.800 0.031 0.000 2.342 185 Q HA 0.162 4.502 4.340 0.000 0.000 0.261 185 Q C -0.130 175.898 176.000 0.045 0.000 0.841 185 Q CA -0.160 55.665 55.803 0.037 0.000 0.969 185 Q CB 0.335 29.096 28.738 0.038 0.000 1.136 185 Q HN 0.527 nan 8.270 nan 0.000 0.528 186 D N 2.164 122.599 120.400 0.058 0.000 2.341 186 D HA -0.028 4.612 4.640 0.000 0.000 0.235 186 D C -2.243 174.103 176.300 0.076 0.000 1.265 186 D CA -0.120 53.920 54.000 0.067 0.000 0.888 186 D CB 0.362 41.216 40.800 0.090 0.000 1.192 186 D HN -0.013 nan 8.370 nan 0.000 0.462 187 P HA 0.331 nan 4.420 nan 0.000 0.314 187 P C -0.973 176.394 177.300 0.111 0.000 1.306 187 P CA -0.563 62.579 63.100 0.070 0.000 0.782 187 P CB 0.689 32.419 31.700 0.050 0.000 1.337 188 E N 0.429 120.695 120.200 0.110 0.000 2.250 188 E HA 0.325 4.675 4.350 0.000 0.000 0.265 188 E C -1.992 174.687 176.600 0.133 0.000 1.033 188 E CA -1.972 54.526 56.400 0.163 0.000 0.888 188 E CB -0.950 28.852 29.700 0.169 0.000 1.151 188 E HN 0.366 nan 8.360 nan 0.000 0.412 189 P HA -0.116 nan 4.420 nan 0.000 0.255 189 P C -0.301 176.988 177.300 -0.019 0.000 1.173 189 P CA 0.264 63.436 63.100 0.119 0.000 0.780 189 P CB 0.988 32.731 31.700 0.070 0.000 0.758 190 A N 4.647 127.365 122.820 -0.171 0.000 1.855 190 A HA -0.073 4.247 4.320 0.000 0.000 0.215 190 A C 1.031 178.154 177.584 -0.767 0.000 1.191 190 A CA 1.621 53.461 52.037 -0.328 0.000 0.613 190 A CB -0.338 18.519 19.000 -0.240 0.000 0.829 190 A HN 0.750 nan 8.150 nan 0.000 0.442 191 D N -3.836 116.089 120.400 -0.791 0.000 2.895 191 D HA 0.255 4.895 4.640 0.000 0.000 0.320 191 D C 0.539 176.530 176.300 -0.515 0.000 1.249 191 D CA -0.711 52.744 54.000 -0.908 0.000 0.997 191 D CB 0.405 40.942 40.800 -0.437 0.000 1.430 191 D HN -0.009 nan 8.370 nan 0.000 0.558 192 R N -0.459 119.866 120.500 -0.291 0.000 2.094 192 R HA -0.066 4.274 4.340 0.000 0.000 0.239 192 R C 2.112 178.354 176.300 -0.097 0.000 1.137 192 R CA 1.931 57.920 56.100 -0.184 0.000 0.943 192 R CB -0.468 29.642 30.300 -0.317 0.000 0.850 192 R HN 0.264 nan 8.270 nan 0.000 0.433 193 V N 0.806 120.644 119.914 -0.127 0.000 2.809 193 V HA -0.145 3.975 4.120 0.000 0.000 0.256 193 V C 1.822 177.860 176.094 -0.093 0.000 1.080 193 V CA 1.545 63.790 62.300 -0.093 0.000 1.102 193 V CB -0.369 31.394 31.823 -0.099 0.000 0.705 193 V HN 0.340 nan 8.190 nan 0.000 0.475 194 E N 0.108 120.237 120.200 -0.119 0.000 2.076 194 E HA -0.097 4.254 4.350 0.000 0.000 0.190 194 E C 2.188 178.723 176.600 -0.109 0.000 0.979 194 E CA 0.926 57.236 56.400 -0.150 0.000 0.807 194 E CB -0.041 29.555 29.700 -0.173 0.000 0.761 194 E HN 0.566 nan 8.360 nan 0.000 0.454 195 L N 0.893 122.135 121.223 0.031 0.000 1.994 195 L HA -0.143 4.197 4.340 0.000 0.000 0.208 195 L C 2.408 179.380 176.870 0.170 0.000 1.071 195 L CA 1.706 56.641 54.840 0.159 0.000 0.745 195 L CB -0.325 41.911 42.059 0.296 0.000 0.892 195 L HN 0.068 nan 8.230 nan 0.000 0.431 196 A N -0.168 122.718 122.820 0.110 0.000 2.076 196 A HA -0.254 4.066 4.320 0.000 0.000 0.220 196 A C 1.877 179.499 177.584 0.063 0.000 1.160 196 A CA 2.080 54.176 52.037 0.098 0.000 0.653 196 A CB -1.044 17.992 19.000 0.059 0.000 0.801 196 A HN 0.764 nan 8.150 nan 0.000 0.455 197 N N -1.559 117.130 118.700 -0.018 0.000 2.409 197 N HA 0.049 4.789 4.740 0.000 0.000 0.179 197 N C -0.610 174.859 175.510 -0.067 0.000 1.032 197 N CA -0.358 52.649 53.050 -0.072 0.000 0.898 197 N CB -0.051 38.338 38.487 -0.162 0.000 0.971 197 N HN 0.399 nan 8.380 nan 0.000 0.441 198 F N 1.385 121.324 119.950 -0.017 0.000 2.604 198 F HA -0.089 4.438 4.527 0.000 0.000 0.390 198 F C 1.952 177.790 175.800 0.063 0.000 1.053 198 F CA 0.158 58.176 58.000 0.030 0.000 1.256 198 F CB 0.142 39.165 39.000 0.039 0.000 0.996 198 F HN 0.024 nan 8.300 nan 0.000 0.564 199 G N 2.830 111.812 108.800 0.304 0.000 2.586 199 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 199 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 199 G C 0.739 175.741 174.900 0.171 0.000 1.216 199 G CA 0.587 45.806 45.100 0.199 0.000 0.786 199 G HN 0.440 nan 8.290 nan 0.000 0.583 200 V N 1.747 121.782 119.914 0.202 0.000 2.056 200 V HA 0.419 4.539 4.120 0.000 0.000 0.267 200 V C 0.124 176.306 176.094 0.147 0.000 1.535 200 V CA -0.132 62.240 62.300 0.119 0.000 1.475 200 V CB -0.184 31.655 31.823 0.026 0.000 1.441 200 V HN 0.344 nan 8.190 nan 0.000 0.500 201 L N 2.132 123.446 121.223 0.151 0.000 2.322 201 L HA 0.821 5.161 4.340 0.000 0.000 0.269 201 L C -0.460 176.452 176.870 0.070 0.000 1.012 201 L CA -0.826 54.096 54.840 0.137 0.000 0.815 201 L CB 2.123 44.297 42.059 0.192 0.000 1.295 201 L HN 0.294 nan 8.230 nan 0.000 0.438 202 K N 2.004 122.429 120.400 0.041 0.000 2.422 202 K HA 0.425 4.745 4.320 0.000 0.000 0.251 202 K C -1.549 175.031 176.600 -0.033 0.000 0.933 202 K CA -0.356 55.928 56.287 -0.006 0.000 0.798 202 K CB 1.702 34.178 32.500 -0.039 0.000 1.238 202 K HN 0.489 nan 8.250 nan 0.000 0.428 203 E N 2.969 123.142 120.200 -0.044 0.000 2.255 203 E HA 0.292 4.642 4.350 0.000 0.000 0.245 203 E C -0.984 175.541 176.600 -0.124 0.000 0.909 203 E CA -0.475 55.887 56.400 -0.064 0.000 0.747 203 E CB 1.750 31.451 29.700 0.002 0.000 1.215 203 E HN 0.629 nan 8.360 nan 0.000 0.424 204 T N 0.796 115.225 114.554 -0.208 0.000 2.908 204 T HA 0.578 4.928 4.350 0.000 0.000 0.290 204 T C 0.360 174.870 174.700 -0.317 0.000 1.034 204 T CA -0.566 61.375 62.100 -0.265 0.000 1.010 204 T CB 1.901 70.596 68.868 -0.288 0.000 1.068 204 T HN 0.474 nan 8.240 nan 0.000 0.481 205 A N 2.859 125.458 122.820 -0.368 0.000 2.339 205 A HA 0.320 4.640 4.320 0.000 0.000 0.272 205 A C -1.513 175.869 177.584 -0.337 0.000 1.182 205 A CA -0.276 51.532 52.037 -0.381 0.000 0.819 205 A CB -0.568 17.942 19.000 -0.816 0.000 1.115 205 A HN 0.593 nan 8.150 nan 0.000 0.512 206 P HA -0.018 nan 4.420 nan 0.000 0.214 206 P C 1.516 178.921 177.300 0.175 0.000 1.152 206 P CA 1.485 64.606 63.100 0.035 0.000 0.874 206 P CB -0.185 31.650 31.700 0.225 0.000 0.782 207 W N 0.685 122.034 121.300 0.082 0.000 2.331 207 W HA 0.058 4.718 4.660 0.000 0.000 0.291 207 W C 0.432 177.000 176.519 0.081 0.000 1.214 207 W CA 0.495 57.882 57.345 0.070 0.000 1.228 207 W CB -1.961 27.518 29.460 0.032 0.000 1.135 207 W HN -0.142 nan 8.180 nan 0.000 0.537 208 A N 1.499 124.069 122.820 -0.418 0.000 2.302 208 A HA 0.353 4.673 4.320 0.000 0.000 0.285 208 A C -0.308 177.228 177.584 -0.080 0.000 1.105 208 A CA -0.489 51.341 52.037 -0.344 0.000 0.816 208 A CB 0.705 19.284 19.000 -0.702 0.000 1.067 208 A HN 0.259 nan 8.150 nan 0.000 0.489 209 E N 0.149 120.327 120.200 -0.037 0.000 2.216 209 E HA 0.584 4.934 4.350 0.000 0.000 0.279 209 E C -0.448 176.186 176.600 0.056 0.000 0.997 209 E CA -0.421 56.009 56.400 0.051 0.000 0.817 209 E CB 1.227 30.930 29.700 0.004 0.000 1.096 209 E HN 0.837 nan 8.360 nan 0.000 0.393 210 A N 4.646 127.557 122.820 0.152 0.000 2.469 210 A HA 0.740 5.060 4.320 0.000 0.000 0.299 210 A C -1.036 176.587 177.584 0.065 0.000 1.098 210 A CA -0.722 51.361 52.037 0.078 0.000 0.737 210 A CB 1.655 20.674 19.000 0.032 0.000 1.312 210 A HN 0.690 nan 8.150 nan 0.000 0.414 211 M N 0.684 120.292 119.600 0.013 0.000 2.550 211 M HA 0.638 5.118 4.480 0.000 0.000 0.292 211 M C -2.135 174.158 176.300 -0.012 0.000 1.221 211 M CA -0.788 54.517 55.300 0.007 0.000 0.873 211 M CB 2.330 34.928 32.600 -0.004 0.000 1.727 211 M HN 0.643 nan 8.290 nan 0.000 0.459 212 L N 2.247 123.461 121.223 -0.014 0.000 2.543 212 L HA 0.544 4.884 4.340 0.000 0.000 0.265 212 L C -1.511 175.339 176.870 -0.035 0.000 0.945 212 L CA -0.124 54.701 54.840 -0.026 0.000 0.869 212 L CB 2.213 44.254 42.059 -0.030 0.000 1.294 212 L HN 0.661 nan 8.230 nan 0.000 0.405 213 R N 5.286 125.758 120.500 -0.046 0.000 2.532 213 R HA 0.761 5.101 4.340 0.000 0.000 0.295 213 R C -0.995 175.240 176.300 -0.107 0.000 0.968 213 R CA -0.874 55.190 56.100 -0.060 0.000 0.916 213 R CB 1.854 32.124 30.300 -0.050 0.000 1.124 213 R HN 0.386 nan 8.270 nan 0.000 0.463 214 I N 3.147 123.642 120.570 -0.125 0.000 2.441 214 I HA 0.305 4.475 4.170 0.000 0.000 0.295 214 I C -2.153 173.797 176.117 -0.279 0.000 0.994 214 I CA -3.174 57.982 61.300 -0.240 0.000 1.144 214 I CB 1.491 39.414 38.000 -0.128 0.000 1.314 214 I HN 0.336 nan 8.210 nan 0.000 0.445 215 P HA 0.192 nan 4.420 nan 0.000 0.274 215 P C -0.524 176.685 177.300 -0.152 0.000 1.291 215 P CA -0.030 62.881 63.100 -0.314 0.000 0.815 215 P CB 0.042 31.567 31.700 -0.291 0.000 0.897 216 T N 3.496 118.033 114.554 -0.027 0.000 2.767 216 T HA 0.240 4.590 4.350 0.000 0.000 0.284 216 T C 0.310 175.066 174.700 0.094 0.000 0.973 216 T CA -0.551 61.604 62.100 0.092 0.000 0.996 216 T CB 1.003 69.953 68.868 0.136 0.000 0.927 216 T HN 0.388 nan 8.240 nan 0.000 0.456 217 D N 2.268 122.743 120.400 0.125 0.000 2.478 217 D HA 0.242 4.882 4.640 0.000 0.000 0.274 217 D C -0.074 176.282 176.300 0.093 0.000 1.234 217 D CA -0.764 53.290 54.000 0.090 0.000 1.069 217 D CB 1.286 42.136 40.800 0.085 0.000 1.113 217 D HN 0.361 nan 8.370 nan 0.000 0.571 218 K N 0.015 120.445 120.400 0.050 0.000 3.084 218 K HA 0.284 4.604 4.320 0.000 0.000 0.210 218 K C -0.676 175.901 176.600 -0.038 0.000 1.137 218 K CA -0.394 55.909 56.287 0.027 0.000 1.010 218 K CB 1.335 33.851 32.500 0.028 0.000 0.806 218 K HN 0.165 nan 8.250 nan 0.000 0.460 219 V N 2.052 121.937 119.914 -0.049 0.000 2.607 219 V HA 0.080 4.200 4.120 0.000 0.000 0.289 219 V C 0.736 176.700 176.094 -0.216 0.000 1.053 219 V CA -0.680 61.559 62.300 -0.102 0.000 0.996 219 V CB 1.014 32.802 31.823 -0.058 0.000 0.995 219 V HN 0.217 nan 8.190 nan 0.000 0.476 220 K N 4.887 125.125 120.400 -0.270 0.000 1.981 220 K HA 0.089 4.409 4.320 0.000 0.000 0.220 220 K C 0.120 176.398 176.600 -0.536 0.000 1.176 220 K CA 0.437 56.478 56.287 -0.411 0.000 1.181 220 K CB -0.635 31.624 32.500 -0.402 0.000 1.218 220 K HN 0.475 nan 8.250 nan 0.000 0.260 221 R N 1.145 121.252 120.500 -0.654 0.000 2.598 221 R HA 0.282 4.622 4.340 0.000 0.000 0.279 221 R C -0.712 175.233 176.300 -0.593 0.000 0.984 221 R CA -0.622 55.094 56.100 -0.640 0.000 0.999 221 R CB 0.745 30.546 30.300 -0.831 0.000 1.114 221 R HN 0.162 nan 8.270 nan 0.000 0.493 222 Y N 1.066 121.310 120.300 -0.093 0.000 2.310 222 Y HA 0.261 4.811 4.550 0.000 0.000 0.326 222 Y C 0.307 176.404 175.900 0.327 0.000 1.151 222 Y CA -0.521 57.632 58.100 0.089 0.000 1.195 222 Y CB 1.102 39.590 38.460 0.047 0.000 1.210 222 Y HN 0.538 nan 8.280 nan 0.000 0.483 223 C N 1.318 120.927 119.300 0.515 0.000 2.480 223 C HA 0.185 4.645 4.460 0.000 0.000 0.358 223 C C 0.528 175.645 174.990 0.210 0.000 1.309 223 C CA -1.144 58.081 59.018 0.345 0.000 2.465 223 C CB 0.090 27.995 27.740 0.276 0.000 2.379 223 C HN 0.777 nan 8.230 nan 0.000 0.642 224 N N 1.167 119.947 118.700 0.134 0.000 3.331 224 N HA 0.129 4.869 4.740 0.000 0.000 0.303 224 N C 0.290 175.830 175.510 0.050 0.000 1.326 224 N CA 0.058 53.157 53.050 0.080 0.000 1.207 224 N CB -0.064 38.459 38.487 0.060 0.000 1.477 224 N HN 0.541 nan 8.380 nan 0.000 0.541 225 D N -0.879 119.546 120.400 0.042 0.000 2.414 225 D HA -0.022 4.618 4.640 0.000 0.000 0.237 225 D C 0.658 176.956 176.300 -0.004 0.000 0.975 225 D CA 0.715 54.729 54.000 0.023 0.000 0.917 225 D CB 0.079 40.896 40.800 0.028 0.000 1.061 225 D HN 0.402 nan 8.370 nan 0.000 0.480 226 S N 0.447 116.130 115.700 -0.029 0.000 2.617 226 S HA 0.615 5.085 4.470 0.000 0.000 0.269 226 S C -0.032 174.547 174.600 -0.035 0.000 1.292 226 S CA -0.830 57.344 58.200 -0.043 0.000 1.010 226 S CB 2.201 65.354 63.200 -0.079 0.000 0.944 226 S HN 0.196 nan 8.310 nan 0.000 0.536 227 A N 1.218 124.021 122.820 -0.029 0.000 2.311 227 A HA 0.864 5.184 4.320 0.000 0.000 0.334 227 A C 0.038 177.613 177.584 -0.014 0.000 1.139 227 A CA -0.639 51.390 52.037 -0.013 0.000 0.830 227 A CB 1.120 20.116 19.000 -0.007 0.000 1.234 227 A HN 1.497 nan 8.150 nan 0.000 0.483 228 T N -1.207 113.348 114.554 0.002 0.000 3.578 228 T HA 0.374 4.724 4.350 0.000 0.000 0.329 228 T C 0.115 174.827 174.700 0.020 0.000 0.913 228 T CA -0.336 61.769 62.100 0.009 0.000 1.029 228 T CB 0.290 69.171 68.868 0.021 0.000 1.045 228 T HN 0.508 nan 8.240 nan 0.000 0.460 229 V N 1.084 121.007 119.914 0.015 0.000 2.809 229 V HA 0.005 4.125 4.120 0.000 0.000 0.256 229 V C 1.237 177.347 176.094 0.026 0.000 1.080 229 V CA 1.125 63.436 62.300 0.018 0.000 1.102 229 V CB -0.330 31.500 31.823 0.012 0.000 0.705 229 V HN 0.858 nan 8.190 nan 0.000 0.475 230 D N 0.555 120.974 120.400 0.032 0.000 2.881 230 D HA 0.074 4.714 4.640 0.000 0.000 0.240 230 D C 1.395 177.728 176.300 0.055 0.000 1.249 230 D CA -0.042 53.982 54.000 0.040 0.000 0.839 230 D CB 0.318 41.142 40.800 0.040 0.000 1.042 230 D HN 0.531 nan 8.370 nan 0.000 0.475 231 Q N 0.428 120.260 119.800 0.054 0.000 2.459 231 Q HA -0.306 4.034 4.340 0.000 0.000 0.218 231 Q C 1.969 178.018 176.000 0.081 0.000 1.002 231 Q CA 1.526 57.370 55.803 0.067 0.000 0.956 231 Q CB -0.438 28.330 28.738 0.051 0.000 0.932 231 Q HN 0.516 nan 8.270 nan 0.000 0.442 232 K N 0.692 121.135 120.400 0.072 0.000 2.044 232 K HA -0.072 4.248 4.320 0.000 0.000 0.204 232 K C 1.693 178.351 176.600 0.096 0.000 1.049 232 K CA 1.069 57.402 56.287 0.078 0.000 0.945 232 K CB -0.293 32.245 32.500 0.063 0.000 0.724 232 K HN 0.179 nan 8.250 nan 0.000 0.440 233 L N 0.996 122.272 121.223 0.088 0.000 2.642 233 L HA -0.005 4.335 4.340 0.000 0.000 0.236 233 L C 1.917 178.860 176.870 0.121 0.000 1.169 233 L CA 0.649 55.544 54.840 0.092 0.000 0.851 233 L CB -0.447 41.658 42.059 0.077 0.000 0.968 233 L HN 0.283 nan 8.230 nan 0.000 0.453 234 I N -2.305 118.360 120.570 0.158 0.000 4.033 234 I HA 0.076 4.246 4.170 0.000 0.000 0.296 234 I C 0.334 176.657 176.117 0.344 0.000 1.210 234 I CA -0.067 61.371 61.300 0.230 0.000 1.341 234 I CB 0.441 38.588 38.000 0.245 0.000 1.369 234 I HN 0.047 nan 8.210 nan 0.000 0.453 235 D N 2.892 123.455 120.400 0.271 0.000 2.425 235 D HA 0.015 4.655 4.640 0.000 0.000 0.247 235 D C 0.993 177.479 176.300 0.310 0.000 1.147 235 D CA 0.094 54.264 54.000 0.284 0.000 0.879 235 D CB 2.410 43.298 40.800 0.147 0.000 1.179 235 D HN -0.008 nan 8.370 nan 0.000 0.456 236 L N 3.633 125.116 121.223 0.433 0.000 1.955 236 L HA -0.033 4.307 4.340 0.000 0.000 0.213 236 L C 0.947 177.963 176.870 0.244 0.000 1.072 236 L CA 2.164 57.247 54.840 0.405 0.000 0.755 236 L CB -0.548 41.850 42.059 0.566 0.000 0.888 236 L HN 0.532 nan 8.230 nan 0.000 0.432 237 G N -2.161 106.689 108.800 0.084 0.000 2.870 237 G HA2 0.458 4.418 3.960 0.000 0.000 0.299 237 G HA3 0.458 4.418 3.960 0.000 0.000 0.299 237 G C -1.767 172.943 174.900 -0.317 0.000 1.324 237 G CA -0.383 44.535 45.100 -0.305 0.000 0.808 237 G HN 0.300 nan 8.290 nan 0.000 0.535 238 Q N -0.967 118.520 119.800 -0.520 0.000 2.351 238 Q HA 0.734 5.074 4.340 0.000 0.000 0.273 238 Q C -1.453 174.248 176.000 -0.499 0.000 1.077 238 Q CA -0.714 54.884 55.803 -0.341 0.000 0.843 238 Q CB 2.127 30.740 28.738 -0.208 0.000 1.367 238 Q HN 0.393 nan 8.270 nan 0.000 0.449 239 L N 1.653 122.627 121.223 -0.416 0.000 2.356 239 L HA 0.652 4.992 4.340 0.000 0.000 0.277 239 L C -0.022 176.433 176.870 -0.691 0.000 0.996 239 L CA -0.707 53.830 54.840 -0.504 0.000 0.822 239 L CB 2.038 43.892 42.059 -0.342 0.000 1.256 239 L HN 0.739 nan 8.230 nan 0.000 0.413 240 G N 3.877 111.901 108.800 -1.294 0.000 2.417 240 G HA2 0.820 4.780 3.960 0.000 0.000 0.334 240 G HA3 0.820 4.780 3.960 0.000 0.000 0.334 240 G C -0.897 173.654 174.900 -0.582 0.000 1.150 240 G CA -0.411 43.886 45.100 -1.338 0.000 0.923 240 G HN 0.448 nan 8.290 nan 0.000 0.485 241 I N 0.527 120.958 120.570 -0.232 0.000 2.571 241 I HA 0.585 4.755 4.170 0.000 0.000 0.289 241 I C -0.279 175.800 176.117 -0.062 0.000 1.115 241 I CA -0.840 60.375 61.300 -0.142 0.000 1.045 241 I CB 2.328 40.231 38.000 -0.162 0.000 1.238 241 I HN 0.662 nan 8.210 nan 0.000 0.424 242 A N 3.397 126.166 122.820 -0.085 0.000 2.455 242 A HA 0.884 5.204 4.320 0.000 0.000 0.300 242 A C -0.582 176.818 177.584 -0.307 0.000 1.040 242 A CA -0.598 51.339 52.037 -0.167 0.000 0.697 242 A CB 1.928 20.914 19.000 -0.023 0.000 1.265 242 A HN 0.677 nan 8.150 nan 0.000 0.407 243 T N -0.032 114.279 114.554 -0.405 0.000 2.879 243 T HA 0.740 5.090 4.350 0.000 0.000 0.290 243 T C -0.654 173.811 174.700 -0.392 0.000 0.993 243 T CA -0.440 61.426 62.100 -0.389 0.000 0.975 243 T CB 0.532 69.254 68.868 -0.243 0.000 0.981 243 T HN 1.294 nan 8.240 nan 0.000 0.439 244 Y N 0.196 120.336 120.300 -0.268 0.000 2.662 244 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 244 Y C 1.117 176.997 175.900 -0.033 0.000 1.066 244 Y CA -0.868 57.153 58.100 -0.132 0.000 1.116 244 Y CB 0.652 39.103 38.460 -0.014 0.000 1.308 244 Y HN 1.075 nan 8.280 nan 0.000 0.502 245 G N -0.277 108.696 108.800 0.290 0.000 2.168 245 G HA2 -0.158 3.802 3.960 0.000 0.000 0.257 245 G HA3 -0.158 3.802 3.960 0.000 0.000 0.257 245 G C 0.503 175.457 174.900 0.090 0.000 0.997 245 G CA 0.310 45.535 45.100 0.208 0.000 0.708 245 G HN 1.366 nan 8.290 nan 0.000 0.520 246 G N -0.928 107.903 108.800 0.052 0.000 2.393 246 G HA2 0.557 4.517 3.960 0.000 0.000 0.268 246 G HA3 0.557 4.517 3.960 0.000 0.000 0.268 246 G C 1.122 176.046 174.900 0.039 0.000 1.472 246 G CA 1.626 46.744 45.100 0.030 0.000 1.059 246 G HN 1.537 nan 8.290 nan 0.000 0.555 247 A N -2.542 120.296 122.820 0.030 0.000 2.664 247 A HA 0.663 4.983 4.320 0.000 0.000 0.222 247 A C 0.657 178.255 177.584 0.023 0.000 1.320 247 A CA 1.061 53.115 52.037 0.029 0.000 1.029 247 A CB 0.440 19.455 19.000 0.024 0.000 1.318 247 A HN 1.875 nan 8.150 nan 0.000 0.589 248 G N -1.448 107.364 108.800 0.021 0.000 2.703 248 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 248 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 248 G C -0.397 174.512 174.900 0.014 0.000 1.451 248 G CA 0.228 45.339 45.100 0.017 0.000 0.869 248 G HN 0.985 nan 8.290 nan 0.000 0.516 249 A N 0.733 123.560 122.820 0.013 0.000 3.197 249 A HA 0.537 4.857 4.320 0.000 0.000 0.263 249 A C 0.525 178.114 177.584 0.008 0.000 1.524 249 A CA 0.239 52.282 52.037 0.009 0.000 1.176 249 A CB -1.028 17.979 19.000 0.011 0.000 1.096 249 A HN 0.806 nan 8.150 nan 0.000 0.655 250 D N 0.078 120.484 120.400 0.010 0.000 2.529 250 D HA 0.621 5.261 4.640 0.000 0.000 0.273 250 D C 0.199 176.508 176.300 0.014 0.000 1.197 250 D CA -0.190 53.817 54.000 0.012 0.000 1.070 250 D CB 0.907 41.715 40.800 0.014 0.000 1.134 250 D HN 0.197 nan 8.370 nan 0.000 0.590 251 A N -0.691 122.139 122.820 0.017 0.000 2.301 251 A HA 0.558 4.878 4.320 0.000 0.000 0.312 251 A C 0.219 177.823 177.584 0.034 0.000 1.182 251 A CA -0.677 51.373 52.037 0.021 0.000 0.826 251 A CB 1.114 20.124 19.000 0.017 0.000 1.134 251 A HN 0.507 nan 8.150 nan 0.000 0.501 252 V N 1.409 121.354 119.914 0.050 0.000 3.294 252 V HA 0.361 4.481 4.120 0.000 0.000 0.255 252 V C 0.938 177.082 176.094 0.084 0.000 1.528 252 V CA 0.559 62.909 62.300 0.082 0.000 1.086 252 V CB 0.152 32.040 31.823 0.109 0.000 0.906 252 V HN 1.107 nan 8.190 nan 0.000 0.433 253 G N -0.073 108.778 108.800 0.086 0.000 2.620 253 G HA2 0.709 4.669 3.960 0.000 0.000 0.301 253 G HA3 0.709 4.669 3.960 0.000 0.000 0.301 253 G C -1.770 173.090 174.900 -0.066 0.000 1.347 253 G CA -0.226 44.895 45.100 0.034 0.000 0.971 253 G HN 0.074 nan 8.290 nan 0.000 0.488 254 E N 0.596 120.650 120.200 -0.243 0.000 2.278 254 E HA 0.519 4.869 4.350 0.000 0.000 0.272 254 E C -1.441 174.900 176.600 -0.432 0.000 0.890 254 E CA -0.655 55.546 56.400 -0.332 0.000 0.770 254 E CB 1.801 31.353 29.700 -0.247 0.000 1.212 254 E HN 0.223 nan 8.360 nan 0.000 0.415 255 L N 4.181 125.076 121.223 -0.546 0.000 2.334 255 L HA 0.592 4.932 4.340 0.000 0.000 0.273 255 L C -0.841 175.593 176.870 -0.727 0.000 1.013 255 L CA -0.264 54.374 54.840 -0.335 0.000 0.816 255 L CB 0.981 42.953 42.059 -0.144 0.000 1.278 255 L HN 0.542 nan 8.230 nan 0.000 0.431 256 F N 1.837 121.677 119.950 -0.183 0.000 2.613 256 F HA 0.600 5.127 4.527 0.000 0.000 0.342 256 F C -0.336 175.397 175.800 -0.112 0.000 1.066 256 F CA -0.928 56.978 58.000 -0.157 0.000 1.002 256 F CB 1.313 40.241 39.000 -0.121 0.000 1.319 256 F HN 0.062 nan 8.300 nan 0.000 0.495 257 L N 2.104 123.419 121.223 0.155 0.000 2.401 257 L HA 0.550 4.890 4.340 0.000 0.000 0.263 257 L C -0.752 176.173 176.870 0.093 0.000 1.004 257 L CA -0.596 54.294 54.840 0.083 0.000 0.881 257 L CB 0.415 42.509 42.059 0.058 0.000 1.219 257 L HN 0.714 nan 8.230 nan 0.000 0.441 258 A N 6.171 129.021 122.820 0.050 0.000 2.410 258 A HA 0.381 4.701 4.320 0.000 0.000 0.292 258 A C 0.331 177.960 177.584 0.076 0.000 1.232 258 A CA -0.179 51.873 52.037 0.025 0.000 0.893 258 A CB -0.034 18.965 19.000 -0.002 0.000 1.131 258 A HN 0.784 nan 8.150 nan 0.000 0.530 259 R N 1.759 122.321 120.500 0.104 0.000 2.540 259 R HA 0.593 4.933 4.340 0.000 0.000 0.287 259 R C -0.646 175.756 176.300 0.170 0.000 0.980 259 R CA -0.021 56.194 56.100 0.193 0.000 0.966 259 R CB 1.252 31.706 30.300 0.258 0.000 1.106 259 R HN 0.716 nan 8.270 nan 0.000 0.480 260 S N 2.893 118.739 115.700 0.243 0.000 2.446 260 S HA 0.334 4.804 4.470 0.000 0.000 0.230 260 S C -1.612 173.131 174.600 0.239 0.000 1.051 260 S CA -0.669 57.647 58.200 0.192 0.000 1.113 260 S CB 0.869 64.154 63.200 0.142 0.000 1.184 260 S HN 0.250 nan 8.310 nan 0.000 0.435 261 V N 3.402 123.382 119.914 0.110 0.000 2.735 261 V HA 0.671 4.791 4.120 0.000 0.000 0.310 261 V C -0.051 175.962 176.094 -0.135 0.000 1.061 261 V CA -0.683 61.597 62.300 -0.034 0.000 0.913 261 V CB 2.313 34.026 31.823 -0.184 0.000 1.005 261 V HN 0.814 nan 8.190 nan 0.000 0.428 262 T N 5.415 119.872 114.554 -0.161 0.000 2.772 262 T HA 0.647 4.997 4.350 0.000 0.000 0.288 262 T C -0.375 173.984 174.700 -0.568 0.000 0.994 262 T CA -0.214 61.678 62.100 -0.345 0.000 0.951 262 T CB 0.635 69.409 68.868 -0.157 0.000 0.933 262 T HN 0.339 nan 8.240 nan 0.000 0.447 263 L N 3.437 124.195 121.223 -0.776 0.000 2.352 263 L HA 0.702 5.042 4.340 0.000 0.000 0.269 263 L C -0.795 175.613 176.870 -0.770 0.000 1.034 263 L CA -0.842 53.536 54.840 -0.770 0.000 0.806 263 L CB 1.027 42.285 42.059 -1.335 0.000 1.244 263 L HN 0.638 nan 8.230 nan 0.000 0.447 264 Y N -0.904 119.502 120.300 0.177 0.000 2.896 264 Y HA 0.389 4.939 4.550 0.000 0.000 0.317 264 Y C -0.563 175.793 175.900 0.760 0.000 1.444 264 Y CA -1.137 57.185 58.100 0.371 0.000 1.084 264 Y CB 0.494 39.132 38.460 0.296 0.000 1.382 264 Y HN 0.187 nan 8.280 nan 0.000 0.471 265 F N 2.806 123.007 119.950 0.418 0.000 1.924 265 F HA -0.135 4.392 4.527 0.000 0.000 0.439 265 F C -2.353 173.387 175.800 -0.099 0.000 0.898 265 F CA -0.767 57.327 58.000 0.158 0.000 0.931 265 F CB -1.078 37.996 39.000 0.123 0.000 0.722 265 F HN -0.059 nan 8.300 nan 0.000 0.486 266 P HA 0.187 nan 4.420 nan 0.000 0.300 266 P C -0.525 176.586 177.300 -0.314 0.000 1.326 266 P CA -0.496 62.144 63.100 -0.767 0.000 0.844 266 P CB 2.062 33.050 31.700 -1.186 0.000 0.992 267 Q N 3.735 123.394 119.800 -0.234 0.000 2.477 267 Q HA 0.384 4.724 4.340 0.000 0.000 0.197 267 Q C -1.893 174.055 176.000 -0.087 0.000 0.706 267 Q CA -0.124 55.611 55.803 -0.114 0.000 0.900 267 Q CB -0.500 28.210 28.738 -0.048 0.000 1.285 267 Q HN 0.240 nan 8.270 nan 0.000 0.504 268 P HA 0.342 nan 4.420 nan 0.000 0.235 268 P C -1.438 175.856 177.300 -0.009 0.000 1.666 268 P CA -0.198 62.883 63.100 -0.033 0.000 1.401 268 P CB 1.937 33.624 31.700 -0.022 0.000 1.230 269 T N 1.828 116.378 114.554 -0.007 0.000 2.672 269 T HA -0.168 4.182 4.350 0.000 0.000 0.249 269 T C 1.470 176.187 174.700 0.027 0.000 1.012 269 T CA 0.685 62.797 62.100 0.021 0.000 1.158 269 T CB 0.410 69.286 68.868 0.013 0.000 1.045 269 T HN 0.399 nan 8.240 nan 0.000 0.452 270 N N 1.243 119.969 118.700 0.043 0.000 2.131 270 N HA -0.043 4.697 4.740 0.000 0.000 0.190 270 N C 0.759 176.295 175.510 0.043 0.000 1.055 270 N CA 1.389 54.465 53.050 0.044 0.000 0.853 270 N CB 0.329 38.848 38.487 0.054 0.000 1.035 270 N HN 0.712 nan 8.380 nan 0.000 0.440 271 T N 0.379 114.968 114.554 0.057 0.000 4.725 271 T HA 0.192 4.542 4.350 0.000 0.000 0.325 271 T C 0.670 175.431 174.700 0.101 0.000 0.880 271 T CA -0.324 61.816 62.100 0.067 0.000 0.781 271 T CB -0.259 68.646 68.868 0.062 0.000 0.929 271 T HN 0.148 nan 8.240 nan 0.000 0.447 272 L N 0.748 122.035 121.223 0.106 0.000 2.768 272 L HA -0.182 4.158 4.340 0.000 0.000 0.223 272 L C 0.682 177.660 176.870 0.180 0.000 1.186 272 L CA 1.301 56.229 54.840 0.147 0.000 0.804 272 L CB -0.576 41.527 42.059 0.073 0.000 0.915 272 L HN 0.452 nan 8.230 nan 0.000 0.451 273 L N -1.387 119.932 121.223 0.161 0.000 2.381 273 L HA 0.631 4.971 4.340 0.000 0.000 0.268 273 L C -0.378 176.596 176.870 0.172 0.000 0.997 273 L CA -0.315 54.624 54.840 0.166 0.000 0.818 273 L CB 2.279 44.401 42.059 0.105 0.000 1.310 273 L HN -0.129 nan 8.230 nan 0.000 0.416 274 S N 1.944 117.762 115.700 0.197 0.000 2.570 274 S HA 0.774 5.244 4.470 0.000 0.000 0.286 274 S C -1.269 173.406 174.600 0.126 0.000 1.099 274 S CA -0.358 57.944 58.200 0.169 0.000 0.913 274 S CB 1.816 65.160 63.200 0.240 0.000 1.085 274 S HN 0.724 nan 8.310 nan 0.000 0.480 275 S N 3.435 119.185 115.700 0.083 0.000 2.653 275 S HA 0.568 5.038 4.470 0.000 0.000 0.268 275 S C -2.115 172.510 174.600 0.041 0.000 1.153 275 S CA -0.695 57.541 58.200 0.060 0.000 1.036 275 S CB 0.475 63.701 63.200 0.044 0.000 1.103 275 S HN 0.577 nan 8.310 nan 0.000 0.466 276 K N 4.180 124.597 120.400 0.028 0.000 2.740 276 K HA 0.296 4.616 4.320 0.000 0.000 0.246 276 K C -0.882 175.713 176.600 -0.009 0.000 1.021 276 K CA -0.346 55.943 56.287 0.004 0.000 1.021 276 K CB 1.534 34.028 32.500 -0.011 0.000 1.233 276 K HN 0.640 nan 8.250 nan 0.000 0.497 277 R N 2.329 122.823 120.500 -0.010 0.000 2.254 277 R HA 0.410 4.750 4.340 0.000 0.000 0.318 277 R C -0.045 176.245 176.300 -0.016 0.000 1.031 277 R CA -0.593 55.499 56.100 -0.012 0.000 0.905 277 R CB 0.911 31.205 30.300 -0.010 0.000 1.050 277 R HN 0.337 nan 8.270 nan 0.000 0.456 278 L N 2.938 124.152 121.223 -0.014 0.000 2.275 278 L HA 0.147 4.487 4.340 0.000 0.000 0.288 278 L C 0.331 177.196 176.870 -0.008 0.000 1.046 278 L CA -0.680 54.153 54.840 -0.012 0.000 0.805 278 L CB 1.190 43.245 42.059 -0.008 0.000 1.193 278 L HN 0.552 nan 8.230 nan 0.000 0.426 279 D N 1.756 122.151 120.400 -0.008 0.000 2.505 279 D HA -0.115 4.525 4.640 0.000 0.000 0.229 279 D C 1.138 177.435 176.300 -0.004 0.000 1.215 279 D CA 0.344 54.340 54.000 -0.007 0.000 0.880 279 D CB 0.823 41.619 40.800 -0.006 0.000 1.228 279 D HN 0.311 nan 8.370 nan 0.000 0.497 280 L N 1.373 122.594 121.223 -0.005 0.000 1.971 280 L HA -0.199 4.141 4.340 0.000 0.000 0.215 280 L C 2.222 179.092 176.870 -0.000 0.000 1.072 280 L CA 1.630 56.469 54.840 -0.003 0.000 0.758 280 L CB -0.880 41.177 42.059 -0.004 0.000 0.889 280 L HN 0.441 nan 8.230 nan 0.000 0.433 281 T N -0.737 113.816 114.554 -0.000 0.000 3.037 281 T HA 0.177 4.527 4.350 0.000 0.000 0.251 281 T C 1.004 175.704 174.700 0.000 0.000 1.079 281 T CA 0.432 62.532 62.100 0.001 0.000 1.067 281 T CB 0.059 68.928 68.868 0.000 0.000 0.948 281 T HN 0.462 nan 8.240 nan 0.000 0.496 282 G N 1.361 110.160 108.800 -0.002 0.000 2.516 282 G HA2 0.310 4.271 3.960 0.000 0.000 0.276 282 G HA3 0.310 4.271 3.960 0.000 0.000 0.276 282 G C 1.207 176.104 174.900 -0.005 0.000 1.390 282 G CA 0.176 45.274 45.100 -0.003 0.000 1.050 282 G HN 0.313 nan 8.290 nan 0.000 0.519 283 S N -1.444 114.252 115.700 -0.007 0.000 2.371 283 S HA 0.283 4.753 4.470 0.000 0.000 0.221 283 S C 0.535 175.127 174.600 -0.014 0.000 1.036 283 S CA 0.327 58.521 58.200 -0.010 0.000 0.965 283 S CB -0.071 63.124 63.200 -0.009 0.000 0.845 283 S HN 0.357 nan 8.310 nan 0.000 0.475 284 L N -0.058 121.157 121.223 -0.013 0.000 2.982 284 L HA 0.466 4.806 4.340 0.000 0.000 0.262 284 L C 0.188 177.051 176.870 -0.012 0.000 0.932 284 L CA -0.135 54.696 54.840 -0.015 0.000 1.058 284 L CB 1.575 43.624 42.059 -0.016 0.000 1.665 284 L HN 0.192 nan 8.230 nan 0.000 0.499 285 A N 2.024 124.837 122.820 -0.012 0.000 1.909 285 A HA 0.384 4.704 4.320 0.000 0.000 0.210 285 A C 0.323 177.902 177.584 -0.008 0.000 1.273 285 A CA 0.809 52.841 52.037 -0.009 0.000 0.654 285 A CB 0.265 19.259 19.000 -0.009 0.000 0.945 285 A HN 0.674 nan 8.150 nan 0.000 0.471 286 D N -2.704 117.692 120.400 -0.007 0.000 2.610 286 D HA 0.622 5.262 4.640 0.000 0.000 0.271 286 D C -0.835 175.462 176.300 -0.004 0.000 1.174 286 D CA 0.106 54.103 54.000 -0.004 0.000 0.949 286 D CB 2.043 42.842 40.800 -0.002 0.000 1.430 286 D HN 0.416 nan 8.370 nan 0.000 0.467 287 A N -0.663 122.156 122.820 -0.001 0.000 2.593 287 A HA 0.721 5.041 4.320 0.000 0.000 0.290 287 A C -0.384 177.205 177.584 0.008 0.000 1.126 287 A CA -0.307 51.731 52.037 0.002 0.000 0.695 287 A CB 2.073 21.070 19.000 -0.005 0.000 1.290 287 A HN 0.471 nan 8.150 nan 0.000 0.414 288 T N -0.704 113.859 114.554 0.016 0.000 3.507 288 T HA 0.514 4.864 4.350 0.000 0.000 0.280 288 T C 1.062 175.775 174.700 0.022 0.000 0.976 288 T CA 1.129 63.242 62.100 0.022 0.000 1.096 288 T CB -0.464 68.425 68.868 0.034 0.000 1.168 288 T HN 2.601 nan 8.240 nan 0.000 0.463 289 G N 2.936 111.755 108.800 0.030 0.000 2.801 289 G HA2 -0.116 3.844 3.960 0.000 0.000 0.244 289 G HA3 -0.116 3.844 3.960 0.000 0.000 0.244 289 G C -2.611 172.301 174.900 0.021 0.000 1.385 289 G CA -0.573 44.528 45.100 0.002 0.000 0.894 289 G HN 0.446 nan 8.290 nan 0.000 0.562 290 P HA 0.228 nan 4.420 nan 0.000 0.278 290 P C 0.619 177.779 177.300 -0.233 0.000 1.369 290 P CA 1.091 64.085 63.100 -0.177 0.000 0.994 290 P CB 0.006 31.439 31.700 -0.445 0.000 0.984 291 G N -1.378 107.217 108.800 -0.342 0.000 2.938 291 G HA2 0.416 4.376 3.960 0.000 0.000 0.308 291 G HA3 0.416 4.376 3.960 0.000 0.000 0.308 291 G C -0.392 174.343 174.900 -0.274 0.000 1.422 291 G CA -0.209 44.744 45.100 -0.245 0.000 1.071 291 G HN 0.373 nan 8.290 nan 0.000 0.530 292 Y N 1.948 122.312 120.300 0.108 0.000 2.448 292 Y HA 0.342 4.892 4.550 0.000 0.000 0.289 292 Y C 1.134 177.019 175.900 -0.024 0.000 1.114 292 Y CA 0.061 58.228 58.100 0.111 0.000 1.235 292 Y CB 0.325 38.940 38.460 0.259 0.000 1.045 292 Y HN 0.233 nan 8.280 nan 0.000 0.554 293 L N 0.317 121.583 121.223 0.072 0.000 2.362 293 L HA 0.592 4.932 4.340 0.000 0.000 0.271 293 L C -1.077 175.723 176.870 -0.116 0.000 1.002 293 L CA -1.126 53.647 54.840 -0.111 0.000 0.818 293 L CB 2.499 44.441 42.059 -0.195 0.000 1.298 293 L HN -0.300 nan 8.230 nan 0.000 0.420 294 V N 3.756 123.577 119.914 -0.154 0.000 2.581 294 V HA 0.480 4.601 4.120 0.000 0.000 0.303 294 V C -0.322 175.635 176.094 -0.227 0.000 1.041 294 V CA -0.674 61.540 62.300 -0.144 0.000 0.907 294 V CB 1.827 33.597 31.823 -0.089 0.000 0.994 294 V HN 0.564 nan 8.190 nan 0.000 0.442 295 L N 2.064 123.153 121.223 -0.224 0.000 2.442 295 L HA 0.743 5.083 4.340 0.000 0.000 0.261 295 L C -0.021 176.762 176.870 -0.144 0.000 1.000 295 L CA -0.385 54.268 54.840 -0.311 0.000 0.882 295 L CB 1.491 43.290 42.059 -0.433 0.000 1.207 295 L HN 0.678 nan 8.230 nan 0.000 0.443 296 T N -0.035 114.446 114.554 -0.122 0.000 2.922 296 T HA 0.483 4.833 4.350 0.000 0.000 0.285 296 T C -0.023 174.663 174.700 -0.022 0.000 1.005 296 T CA -0.691 61.374 62.100 -0.058 0.000 1.061 296 T CB 2.170 71.013 68.868 -0.042 0.000 1.007 296 T HN 0.846 nan 8.240 nan 0.000 0.502 297 R N 0.742 121.240 120.500 -0.003 0.000 2.643 297 R HA 0.584 4.924 4.340 0.000 0.000 0.272 297 R C -0.581 175.727 176.300 0.013 0.000 0.995 297 R CA -0.566 55.545 56.100 0.018 0.000 1.032 297 R CB 1.563 31.876 30.300 0.022 0.000 1.126 297 R HN 0.792 nan 8.270 nan 0.000 0.505 298 T N 1.039 115.605 114.554 0.020 0.000 2.924 298 T HA 0.384 4.734 4.350 0.000 0.000 0.291 298 T C -1.878 172.833 174.700 0.019 0.000 1.045 298 T CA -2.394 59.715 62.100 0.015 0.000 1.015 298 T CB 1.541 70.418 68.868 0.014 0.000 1.103 298 T HN 0.542 nan 8.240 nan 0.000 0.496 299 P HA -0.165 nan 4.420 nan 0.000 0.220 299 P C 1.046 178.358 177.300 0.019 0.000 1.144 299 P CA 1.868 64.977 63.100 0.014 0.000 0.808 299 P CB -0.184 31.523 31.700 0.011 0.000 0.763 300 T N -5.202 109.366 114.554 0.023 0.000 2.978 300 T HA 0.286 4.636 4.350 0.000 0.000 0.248 300 T C 0.534 175.258 174.700 0.040 0.000 1.018 300 T CA -0.080 62.037 62.100 0.027 0.000 1.026 300 T CB 0.068 68.950 68.868 0.023 0.000 1.032 300 T HN -0.106 nan 8.240 nan 0.000 0.485 301 V N 1.697 121.637 119.914 0.044 0.000 2.891 301 V HA 0.560 4.680 4.120 0.000 0.000 0.304 301 V C -0.989 175.145 176.094 0.067 0.000 1.171 301 V CA -1.243 61.092 62.300 0.059 0.000 0.943 301 V CB 2.245 34.094 31.823 0.043 0.000 1.037 301 V HN 0.358 nan 8.190 nan 0.000 0.427 302 L N 2.882 124.168 121.223 0.104 0.000 2.479 302 L HA 0.849 5.189 4.340 0.000 0.000 0.249 302 L C 0.257 177.189 176.870 0.103 0.000 1.178 302 L CA 0.851 55.769 54.840 0.131 0.000 0.811 302 L CB 1.757 43.956 42.059 0.234 0.000 1.187 302 L HN 0.863 nan 8.230 nan 0.000 0.480 303 T N 1.305 115.920 114.554 0.102 0.000 2.971 303 T HA 0.423 4.774 4.350 0.000 0.000 0.304 303 T C -1.197 173.515 174.700 0.021 0.000 1.038 303 T CA -0.363 61.764 62.100 0.045 0.000 1.007 303 T CB 0.667 69.532 68.868 -0.005 0.000 1.055 303 T HN 0.469 nan 8.240 nan 0.000 0.451 304 H N 2.039 121.034 119.070 -0.126 0.000 2.970 304 H HA 0.368 4.924 4.556 0.000 0.000 0.315 304 H C -0.730 174.415 175.328 -0.305 0.000 0.992 304 H CA -0.499 55.411 56.048 -0.230 0.000 1.363 304 H CB 1.397 30.998 29.762 -0.269 0.000 1.532 304 H HN 0.462 nan 8.280 nan 0.000 0.514 305 T N 4.919 119.337 114.554 -0.226 0.000 2.809 305 T HA 0.251 4.601 4.350 0.000 0.000 0.296 305 T C 0.016 174.626 174.700 -0.150 0.000 1.015 305 T CA -0.537 61.498 62.100 -0.110 0.000 0.954 305 T CB 0.273 69.107 68.868 -0.057 0.000 0.950 305 T HN 0.195 nan 8.240 nan 0.000 0.450 306 F N 1.873 121.801 119.950 -0.035 0.000 2.389 306 F HA 0.473 5.000 4.527 0.000 0.000 0.337 306 F C 1.649 177.440 175.800 -0.015 0.000 1.112 306 F CA -0.579 57.387 58.000 -0.056 0.000 1.192 306 F CB 1.078 40.016 39.000 -0.103 0.000 1.185 306 F HN 0.423 nan 8.300 nan 0.000 0.552 307 R N 0.763 121.403 120.500 0.234 0.000 2.544 307 R HA 0.513 4.853 4.340 0.000 0.000 0.303 307 R C -0.627 175.805 176.300 0.220 0.000 0.939 307 R CA 0.045 56.244 56.100 0.165 0.000 1.102 307 R CB 0.717 31.082 30.300 0.108 0.000 1.440 307 R HN 0.690 nan 8.270 nan 0.000 0.532 308 A N -0.177 122.828 122.820 0.309 0.000 2.384 308 A HA 0.735 5.055 4.320 0.000 0.000 0.312 308 A C -0.885 176.880 177.584 0.302 0.000 1.113 308 A CA -0.486 51.814 52.037 0.439 0.000 0.779 308 A CB 1.841 21.305 19.000 0.773 0.000 1.307 308 A HN 0.066 nan 8.150 nan 0.000 0.436 309 T N -0.064 114.700 114.554 0.349 0.000 2.876 309 T HA 0.814 5.164 4.350 0.000 0.000 0.289 309 T C 0.341 175.234 174.700 0.322 0.000 1.014 309 T CA 0.318 62.563 62.100 0.243 0.000 0.986 309 T CB 1.688 70.638 68.868 0.137 0.000 1.021 309 T HN 2.125 nan 8.240 nan 0.000 0.458 310 G N 1.576 110.532 108.800 0.260 0.000 2.366 310 G HA2 0.259 4.219 3.960 0.000 0.000 0.190 310 G HA3 0.259 4.219 3.960 0.000 0.000 0.190 310 G C -1.142 173.825 174.900 0.112 0.000 1.299 310 G CA -0.698 44.453 45.100 0.084 0.000 1.056 310 G HN 0.760 nan 8.290 nan 0.000 0.468 311 T N 1.214 115.754 114.554 -0.024 0.000 2.794 311 T HA 0.721 5.072 4.350 0.000 0.000 0.280 311 T C -0.982 173.691 174.700 -0.045 0.000 0.987 311 T CA 0.068 62.188 62.100 0.033 0.000 0.993 311 T CB 1.075 69.929 68.868 -0.024 0.000 0.939 311 T HN 0.370 nan 8.240 nan 0.000 0.449 312 F N 1.649 121.604 119.950 0.009 0.000 2.631 312 F HA 0.580 5.107 4.527 0.000 0.000 0.350 312 F C 0.697 176.532 175.800 0.059 0.000 1.080 312 F CA -1.199 56.823 58.000 0.036 0.000 1.026 312 F CB 1.427 40.496 39.000 0.116 0.000 1.347 312 F HN 0.352 nan 8.300 nan 0.000 0.501 313 N N 1.114 119.975 118.700 0.269 0.000 2.310 313 N HA 0.470 5.210 4.740 0.000 0.000 0.292 313 N C -1.928 173.736 175.510 0.258 0.000 1.049 313 N CA -0.400 52.788 53.050 0.230 0.000 0.849 313 N CB 2.573 41.146 38.487 0.144 0.000 1.532 313 N HN 0.264 nan 8.380 nan 0.000 0.479 314 L N 1.300 122.693 121.223 0.284 0.000 2.322 314 L HA 0.553 4.893 4.340 0.000 0.000 0.281 314 L C -0.155 176.905 176.870 0.316 0.000 1.014 314 L CA -0.049 54.978 54.840 0.312 0.000 0.815 314 L CB 1.632 43.892 42.059 0.335 0.000 1.247 314 L HN 0.458 nan 8.230 nan 0.000 0.421 315 S N 1.190 117.039 115.700 0.248 0.000 2.546 315 S HA 0.950 5.420 4.470 0.000 0.000 0.272 315 S C -0.354 174.146 174.600 -0.166 0.000 1.140 315 S CA -0.366 57.922 58.200 0.147 0.000 0.920 315 S CB 2.042 65.436 63.200 0.325 0.000 1.083 315 S HN 1.033 nan 8.310 nan 0.000 0.476 316 G N 0.330 108.758 108.800 -0.621 0.000 2.359 316 G HA2 0.570 4.530 3.960 0.000 0.000 0.293 316 G HA3 0.570 4.530 3.960 0.000 0.000 0.293 316 G C -0.587 173.528 174.900 -1.308 0.000 1.300 316 G CA 0.125 44.714 45.100 -0.852 0.000 0.888 316 G HN 1.262 nan 8.290 nan 0.000 0.541 317 G N -1.491 106.686 108.800 -1.039 0.000 2.578 317 G HA2 0.975 4.935 3.960 0.000 0.000 0.302 317 G HA3 0.975 4.935 3.960 0.000 0.000 0.302 317 G C -0.929 173.741 174.900 -0.384 0.000 1.243 317 G CA 0.586 45.219 45.100 -0.778 0.000 0.843 317 G HN 2.156 nan 8.290 nan 0.000 0.486 318 L N -3.571 117.540 121.223 -0.187 0.000 3.041 318 L HA 0.795 5.135 4.340 0.000 0.000 0.278 318 L C -1.490 175.350 176.870 -0.049 0.000 1.051 318 L CA -1.422 53.377 54.840 -0.068 0.000 0.957 318 L CB 1.510 43.588 42.059 0.032 0.000 1.538 318 L HN 0.546 nan 8.230 nan 0.000 0.393 319 R N 0.655 121.143 120.500 -0.021 0.000 2.229 319 R HA 0.736 5.076 4.340 0.000 0.000 0.328 319 R C -0.607 175.693 176.300 -0.001 0.000 1.009 319 R CA -0.165 55.926 56.100 -0.015 0.000 0.864 319 R CB 1.191 31.485 30.300 -0.011 0.000 1.085 319 R HN 0.903 nan 8.270 nan 0.000 0.453 320 C N 0.876 120.173 119.300 -0.004 0.000 3.276 320 C HA 0.790 5.250 4.460 0.000 0.000 0.370 320 C C -1.390 173.599 174.990 -0.001 0.000 1.624 320 C CA -1.331 57.689 59.018 0.003 0.000 1.179 320 C CB 0.932 28.678 27.740 0.009 0.000 1.909 320 C HN 0.917 nan 8.230 nan 0.000 0.434 321 L N -1.444 119.781 121.223 0.003 0.000 2.752 321 L HA 0.755 5.095 4.340 0.000 0.000 0.257 321 L C -1.008 175.865 176.870 0.005 0.000 0.968 321 L CA -0.160 54.681 54.840 0.001 0.000 0.953 321 L CB 1.041 43.100 42.059 0.001 0.000 1.286 321 L HN 1.030 nan 8.230 nan 0.000 0.443 322 T N 0.392 114.949 114.554 0.006 0.000 3.609 322 T HA 0.002 4.352 4.350 0.000 0.000 0.422 322 T C -0.397 174.311 174.700 0.012 0.000 1.055 322 T CA -0.708 61.399 62.100 0.012 0.000 1.036 322 T CB 0.732 69.609 68.868 0.017 0.000 1.350 322 T HN 0.617 nan 8.240 nan 0.000 0.425 323 S N 3.594 119.303 115.700 0.016 0.000 2.515 323 S HA 0.183 4.653 4.470 0.000 0.000 0.285 323 S C 1.168 175.788 174.600 0.034 0.000 1.265 323 S CA -0.612 57.600 58.200 0.019 0.000 1.079 323 S CB -0.109 63.105 63.200 0.022 0.000 0.877 323 S HN 0.539 nan 8.310 nan 0.000 0.493 324 L N 4.442 125.684 121.223 0.031 0.000 2.919 324 L HA -0.080 4.260 4.340 0.000 0.000 0.289 324 L C 0.585 177.551 176.870 0.160 0.000 1.050 324 L CA 0.298 55.192 54.840 0.090 0.000 1.071 324 L CB -1.408 40.646 42.059 -0.008 0.000 1.499 324 L HN 0.547 nan 8.230 nan 0.000 0.443 325 T N 4.608 119.256 114.554 0.157 0.000 2.749 325 T HA 0.408 4.758 4.350 0.000 0.000 0.287 325 T C -0.129 174.620 174.700 0.082 0.000 0.970 325 T CA -0.528 61.636 62.100 0.107 0.000 0.980 325 T CB 1.730 70.630 68.868 0.054 0.000 0.924 325 T HN 0.304 nan 8.240 nan 0.000 0.456 326 L N 3.833 125.068 121.223 0.020 0.000 2.257 326 L HA 0.804 5.144 4.340 0.000 0.000 0.290 326 L C 0.080 176.835 176.870 -0.192 0.000 1.044 326 L CA -0.213 54.508 54.840 -0.197 0.000 0.810 326 L CB 0.173 42.171 42.059 -0.101 0.000 1.193 326 L HN 0.688 nan 8.230 nan 0.000 0.425 327 G N 3.332 111.966 108.800 -0.276 0.000 2.574 327 G HA2 0.929 4.889 3.960 0.000 0.000 0.299 327 G HA3 0.929 4.889 3.960 0.000 0.000 0.299 327 G C -1.678 173.069 174.900 -0.254 0.000 1.298 327 G CA -0.213 44.780 45.100 -0.178 0.000 0.952 327 G HN 1.172 nan 8.290 nan 0.000 0.477 328 A N -0.450 122.280 122.820 -0.150 0.000 2.566 328 A HA 0.871 5.191 4.320 0.000 0.000 0.290 328 A C -0.868 176.685 177.584 -0.052 0.000 1.071 328 A CA -0.208 51.767 52.037 -0.102 0.000 0.658 328 A CB 1.593 20.538 19.000 -0.091 0.000 1.285 328 A HN 1.470 nan 8.150 nan 0.000 0.427 329 T N -0.535 114.006 114.554 -0.023 0.000 2.916 329 T HA 0.715 5.065 4.350 0.000 0.000 0.298 329 T C 0.289 174.989 174.700 -0.000 0.000 1.031 329 T CA 1.397 63.490 62.100 -0.011 0.000 0.993 329 T CB 0.807 69.671 68.868 -0.006 0.000 1.045 329 T HN 2.815 nan 8.240 nan 0.000 0.454 330 G N 2.556 111.351 108.800 -0.008 0.000 2.568 330 G HA2 0.276 4.236 3.960 0.000 0.000 0.222 330 G HA3 0.276 4.236 3.960 0.000 0.000 0.222 330 G C 0.192 175.076 174.900 -0.028 0.000 1.321 330 G CA -0.203 44.890 45.100 -0.011 0.000 0.893 330 G HN 1.694 nan 8.290 nan 0.000 0.569 331 A N -0.716 122.083 122.820 -0.035 0.000 2.526 331 A HA 0.548 4.868 4.320 0.000 0.000 0.267 331 A C 0.352 177.882 177.584 -0.089 0.000 1.095 331 A CA 1.204 53.209 52.037 -0.053 0.000 0.775 331 A CB -0.397 18.572 19.000 -0.053 0.000 1.036 331 A HN 2.107 nan 8.150 nan 0.000 0.510 332 V N 3.133 123.001 119.914 -0.077 0.000 2.950 332 V HA 0.293 4.413 4.120 0.000 0.000 0.295 332 V C -0.772 175.284 176.094 -0.065 0.000 1.297 332 V CA -0.627 61.616 62.300 -0.094 0.000 0.962 332 V CB 2.132 33.906 31.823 -0.081 0.000 1.081 332 V HN 0.617 nan 8.190 nan 0.000 0.432 333 V N 5.432 125.307 119.914 -0.064 0.000 2.340 333 V HA 0.470 4.590 4.120 0.000 0.000 0.277 333 V C 0.053 176.133 176.094 -0.024 0.000 1.017 333 V CA -0.280 61.998 62.300 -0.037 0.000 0.820 333 V CB 1.215 33.017 31.823 -0.035 0.000 1.028 333 V HN 0.710 nan 8.190 nan 0.000 0.436 334 I N 3.723 124.282 120.570 -0.017 0.000 2.696 334 I HA 0.252 4.422 4.170 0.000 0.000 0.284 334 I C 0.938 177.064 176.117 0.015 0.000 1.129 334 I CA 0.163 61.462 61.300 -0.001 0.000 1.410 334 I CB 0.723 38.718 38.000 -0.009 0.000 1.399 334 I HN 0.595 nan 8.210 nan 0.000 0.579 335 N N 2.807 121.528 118.700 0.035 0.000 2.909 335 N HA 0.078 4.818 4.740 0.000 0.000 0.243 335 N C -0.581 174.959 175.510 0.050 0.000 1.018 335 N CA 0.185 53.259 53.050 0.039 0.000 1.068 335 N CB 0.505 39.021 38.487 0.048 0.000 1.651 335 N HN 0.640 nan 8.380 nan 0.000 0.509 336 D N 0.355 120.799 120.400 0.073 0.000 2.736 336 D HA 0.373 5.013 4.640 0.000 0.000 0.243 336 D C -1.500 174.875 176.300 0.124 0.000 1.304 336 D CA -0.376 53.676 54.000 0.086 0.000 0.934 336 D CB 1.782 42.632 40.800 0.082 0.000 1.382 336 D HN 0.025 nan 8.370 nan 0.000 0.571 337 I N 5.761 126.404 120.570 0.121 0.000 2.330 337 I HA 0.513 4.683 4.170 0.000 0.000 0.289 337 I C -1.651 174.564 176.117 0.163 0.000 1.001 337 I CA -0.680 60.721 61.300 0.168 0.000 1.193 337 I CB 0.731 38.819 38.000 0.148 0.000 1.345 337 I HN 0.468 nan 8.210 nan 0.000 0.461 338 L N 7.859 129.205 121.223 0.204 0.000 2.371 338 L HA 0.912 5.252 4.340 0.000 0.000 0.262 338 L C -1.420 175.559 176.870 0.181 0.000 1.006 338 L CA -0.478 54.473 54.840 0.185 0.000 0.818 338 L CB 2.101 44.285 42.059 0.207 0.000 1.354 338 L HN 0.694 nan 8.230 nan 0.000 0.415 339 A N 5.800 128.692 122.820 0.120 0.000 2.771 339 A HA 0.449 4.769 4.320 0.000 0.000 0.301 339 A C -1.143 176.461 177.584 0.033 0.000 1.194 339 A CA -0.355 51.708 52.037 0.043 0.000 0.837 339 A CB 0.109 19.147 19.000 0.063 0.000 1.438 339 A HN 0.569 nan 8.150 nan 0.000 0.436 340 I N 1.986 122.563 120.570 0.012 0.000 2.440 340 I HA 0.406 4.576 4.170 0.000 0.000 0.294 340 I C -0.270 175.835 176.117 -0.020 0.000 0.995 340 I CA -0.278 61.031 61.300 0.015 0.000 1.306 340 I CB 1.340 39.358 38.000 0.031 0.000 1.407 340 I HN 0.538 nan 8.210 nan 0.000 0.501 341 D N 3.027 123.421 120.400 -0.010 0.000 2.714 341 D HA 0.263 4.903 4.640 0.000 0.000 0.278 341 D C -0.293 176.002 176.300 -0.009 0.000 1.102 341 D CA -0.331 53.657 54.000 -0.019 0.000 1.108 341 D CB 1.736 42.526 40.800 -0.017 0.000 1.444 341 D HN 0.710 nan 8.370 nan 0.000 0.568 342 N N -1.914 116.779 118.700 -0.011 0.000 2.081 342 N HA 0.098 4.838 4.740 0.000 0.000 0.230 342 N C -0.812 174.695 175.510 -0.005 0.000 1.351 342 N CA -0.255 52.791 53.050 -0.007 0.000 0.840 342 N CB 0.496 38.976 38.487 -0.011 0.000 1.189 342 N HN 0.104 nan 8.380 nan 0.000 0.503 343 V N 0.632 120.544 119.914 -0.004 0.000 3.299 343 V HA -0.094 4.026 4.120 0.000 0.000 0.255 343 V C 1.640 177.732 176.094 -0.002 0.000 1.901 343 V CA 1.562 63.861 62.300 -0.002 0.000 1.767 343 V CB -1.075 30.749 31.823 0.002 0.000 0.906 343 V HN 0.940 nan 8.190 nan 0.000 0.402 344 G N 3.296 112.095 108.800 -0.002 0.000 2.561 344 G HA2 -0.156 3.804 3.960 0.000 0.000 0.203 344 G HA3 -0.156 3.804 3.960 0.000 0.000 0.203 344 G C 0.121 175.018 174.900 -0.005 0.000 1.101 344 G CA 0.118 45.217 45.100 -0.002 0.000 0.711 344 G HN 1.100 nan 8.290 nan 0.000 0.511 345 T N 1.875 116.424 114.554 -0.008 0.000 2.945 345 T HA 0.750 5.100 4.350 0.000 0.000 0.286 345 T C 0.869 175.558 174.700 -0.018 0.000 1.025 345 T CA 0.675 62.767 62.100 -0.013 0.000 1.039 345 T CB 1.510 70.370 68.868 -0.013 0.000 1.068 345 T HN 1.862 nan 8.240 nan 0.000 0.497 346 A N 1.789 124.596 122.820 -0.022 0.000 2.738 346 A HA 0.223 4.543 4.320 0.000 0.000 0.276 346 A C 0.711 178.267 177.584 -0.046 0.000 1.795 346 A CA 0.757 52.773 52.037 -0.035 0.000 1.940 346 A CB -0.557 18.418 19.000 -0.043 0.000 1.258 346 A HN 0.912 nan 8.150 nan 0.000 0.567 347 S N -0.722 114.936 115.700 -0.070 0.000 2.752 347 S HA 0.617 5.087 4.470 0.000 0.000 0.284 347 S C -1.852 172.641 174.600 -0.179 0.000 1.189 347 S CA -0.447 57.694 58.200 -0.098 0.000 0.835 347 S CB 1.368 64.517 63.200 -0.086 0.000 1.192 347 S HN 0.789 nan 8.310 nan 0.000 0.506 348 D N 1.057 121.328 120.400 -0.215 0.000 2.575 348 D HA 0.492 5.132 4.640 0.000 0.000 0.236 348 D C -1.542 174.532 176.300 -0.376 0.000 1.075 348 D CA -0.027 53.734 54.000 -0.398 0.000 0.860 348 D CB 1.740 42.330 40.800 -0.349 0.000 1.475 348 D HN 0.609 nan 8.370 nan 0.000 0.474 349 Y N -0.915 119.063 120.300 -0.537 0.000 2.421 349 Y HA 0.659 5.209 4.550 0.000 0.000 0.339 349 Y C -1.634 173.947 175.900 -0.532 0.000 0.996 349 Y CA -1.224 56.586 58.100 -0.483 0.000 1.046 349 Y CB 0.848 38.914 38.460 -0.657 0.000 1.226 349 Y HN 0.093 nan 8.280 nan 0.000 0.445 350 F N 5.031 125.070 119.950 0.148 0.000 2.458 350 F HA 0.798 5.325 4.527 0.000 0.000 0.330 350 F C -0.442 175.495 175.800 0.229 0.000 1.082 350 F CA -1.060 57.037 58.000 0.162 0.000 0.995 350 F CB 2.028 41.073 39.000 0.074 0.000 1.170 350 F HN 0.636 nan 8.300 nan 0.000 0.478 351 L N 0.924 122.385 121.223 0.397 0.000 2.933 351 L HA 0.703 5.044 4.340 0.000 0.000 0.271 351 L C -1.921 175.093 176.870 0.239 0.000 1.071 351 L CA -1.090 53.921 54.840 0.284 0.000 0.938 351 L CB 1.777 44.003 42.059 0.278 0.000 1.534 351 L HN 0.637 nan 8.230 nan 0.000 0.396 352 N N -0.309 118.499 118.700 0.181 0.000 2.452 352 N HA 0.783 5.523 4.740 0.000 0.000 0.277 352 N C -1.063 174.525 175.510 0.130 0.000 1.078 352 N CA 0.188 53.332 53.050 0.158 0.000 0.947 352 N CB 1.897 40.453 38.487 0.116 0.000 1.655 352 N HN 1.373 nan 8.380 nan 0.000 0.490 353 C N 0.051 119.435 119.300 0.140 0.000 3.323 353 C HA 0.917 5.377 4.460 0.000 0.000 0.324 353 C C -1.194 173.839 174.990 0.072 0.000 1.428 353 C CA -0.540 58.529 59.018 0.085 0.000 1.368 353 C CB 1.369 29.164 27.740 0.091 0.000 1.731 353 C HN 0.706 nan 8.230 nan 0.000 0.455 354 T N 1.459 116.008 114.554 -0.008 0.000 3.355 354 T HA 0.444 4.794 4.350 0.000 0.000 0.324 354 T C -0.658 173.966 174.700 -0.126 0.000 0.932 354 T CA -0.243 61.838 62.100 -0.030 0.000 1.032 354 T CB 1.031 69.893 68.868 -0.010 0.000 1.027 354 T HN 0.814 nan 8.240 nan 0.000 0.456 355 V N 3.311 123.088 119.914 -0.227 0.000 2.649 355 V HA 0.597 4.717 4.120 0.000 0.000 0.292 355 V C 0.679 176.682 176.094 -0.152 0.000 1.055 355 V CA -0.409 61.685 62.300 -0.343 0.000 1.023 355 V CB 1.419 32.758 31.823 -0.806 0.000 0.992 355 V HN 1.048 nan 8.190 nan 0.000 0.480 356 S N 1.449 117.081 115.700 -0.113 0.000 2.512 356 S HA 0.614 5.084 4.470 0.000 0.000 0.161 356 S C -0.379 174.216 174.600 -0.008 0.000 1.383 356 S CA -0.004 58.163 58.200 -0.055 0.000 1.248 356 S CB 0.588 63.752 63.200 -0.061 0.000 1.488 356 S HN 1.236 nan 8.310 nan 0.000 0.382 357 S N 0.940 116.629 115.700 -0.018 0.000 2.655 357 S HA 0.783 5.253 4.470 0.000 0.000 0.266 357 S C -1.991 172.615 174.600 0.010 0.000 1.149 357 S CA -1.018 57.184 58.200 0.003 0.000 0.818 357 S CB 0.846 64.040 63.200 -0.011 0.000 1.130 357 S HN 0.573 nan 8.310 nan 0.000 0.476 358 L N 1.339 122.573 121.223 0.019 0.000 2.580 358 L HA 0.536 4.876 4.340 0.000 0.000 0.266 358 L C -2.760 174.122 176.870 0.020 0.000 0.955 358 L CA -1.235 53.623 54.840 0.031 0.000 0.886 358 L CB 2.634 44.718 42.059 0.041 0.000 1.263 358 L HN 0.651 nan 8.230 nan 0.000 0.406 359 P HA 0.443 nan 4.420 nan 0.000 0.297 359 P C -0.830 176.488 177.300 0.029 0.000 1.342 359 P CA -0.295 62.825 63.100 0.033 0.000 0.801 359 P CB 1.738 33.458 31.700 0.034 0.000 0.920 360 A N 2.544 125.392 122.820 0.046 0.000 2.309 360 A HA 0.587 4.907 4.320 0.000 0.000 0.298 360 A C 0.124 177.809 177.584 0.168 0.000 1.165 360 A CA -0.299 51.767 52.037 0.049 0.000 0.821 360 A CB 0.515 19.461 19.000 -0.089 0.000 1.102 360 A HN 0.479 nan 8.150 nan 0.000 0.500 361 T N 1.763 116.402 114.554 0.141 0.000 2.848 361 T HA 0.594 4.944 4.350 0.000 0.000 0.285 361 T C -0.860 173.929 174.700 0.149 0.000 0.995 361 T CA -0.327 61.857 62.100 0.140 0.000 0.970 361 T CB 0.662 69.561 68.868 0.053 0.000 0.976 361 T HN 0.597 nan 8.240 nan 0.000 0.441 362 V N 3.700 123.702 119.914 0.147 0.000 2.960 362 V HA 0.790 4.910 4.120 0.000 0.000 0.315 362 V C -0.124 175.901 176.094 -0.115 0.000 1.087 362 V CA -0.770 61.498 62.300 -0.054 0.000 0.982 362 V CB 2.559 34.325 31.823 -0.094 0.000 1.039 362 V HN 1.027 nan 8.190 nan 0.000 0.437 363 T N 2.013 116.436 114.554 -0.219 0.000 2.916 363 T HA 0.590 4.940 4.350 0.000 0.000 0.298 363 T C -1.095 173.402 174.700 -0.338 0.000 1.031 363 T CA -0.240 61.758 62.100 -0.170 0.000 0.993 363 T CB 1.218 70.043 68.868 -0.072 0.000 1.045 363 T HN 0.263 nan 8.240 nan 0.000 0.454 364 F N 2.169 122.041 119.950 -0.130 0.000 2.404 364 F HA 0.467 4.994 4.527 0.000 0.000 0.345 364 F C 1.118 176.881 175.800 -0.062 0.000 1.110 364 F CA -0.267 57.653 58.000 -0.134 0.000 1.130 364 F CB 1.252 40.122 39.000 -0.216 0.000 1.129 364 F HN 0.368 nan 8.300 nan 0.000 0.500 365 T N 3.889 118.546 114.554 0.173 0.000 2.779 365 T HA 0.768 5.118 4.350 0.000 0.000 0.280 365 T C -0.639 174.114 174.700 0.090 0.000 0.987 365 T CA -0.547 61.611 62.100 0.098 0.000 0.966 365 T CB 1.343 70.239 68.868 0.047 0.000 0.933 365 T HN 0.352 nan 8.240 nan 0.000 0.442 366 V N 1.438 121.392 119.914 0.067 0.000 3.301 366 V HA 0.796 4.916 4.120 0.000 0.000 0.291 366 V C -1.150 174.967 176.094 0.038 0.000 1.549 366 V CA -1.211 61.122 62.300 0.054 0.000 1.061 366 V CB 2.366 34.222 31.823 0.055 0.000 1.154 366 V HN 0.984 nan 8.190 nan 0.000 0.466 367 S N -0.122 115.595 115.700 0.029 0.000 2.546 367 S HA 0.774 5.244 4.470 0.000 0.000 0.272 367 S C -0.182 174.430 174.600 0.019 0.000 1.140 367 S CA 0.141 58.355 58.200 0.024 0.000 0.920 367 S CB 1.618 64.829 63.200 0.020 0.000 1.083 367 S HN 2.747 nan 8.310 nan 0.000 0.476 368 G N 1.313 110.125 108.800 0.019 0.000 2.898 368 G HA2 -0.075 3.885 3.960 0.000 0.000 0.267 368 G HA3 -0.075 3.885 3.960 0.000 0.000 0.267 368 G C -0.569 174.341 174.900 0.016 0.000 1.061 368 G CA -0.406 44.703 45.100 0.014 0.000 1.230 368 G HN 1.478 nan 8.290 nan 0.000 0.569 369 V N 0.964 120.891 119.914 0.021 0.000 2.339 369 V HA 0.600 4.720 4.120 0.000 0.000 0.261 369 V C 1.140 177.245 176.094 0.018 0.000 1.058 369 V CA 0.666 62.982 62.300 0.026 0.000 0.897 369 V CB 0.829 32.675 31.823 0.038 0.000 1.052 369 V HN 1.398 nan 8.190 nan 0.000 0.480 370 A N 3.773 126.600 122.820 0.012 0.000 2.469 370 A HA 0.854 5.174 4.320 0.000 0.000 0.245 370 A C 0.721 178.306 177.584 0.002 0.000 1.221 370 A CA 0.531 52.571 52.037 0.005 0.000 0.946 370 A CB 0.477 19.479 19.000 0.002 0.000 1.049 370 A HN 1.177 nan 8.150 nan 0.000 0.529 371 A N -1.041 121.781 122.820 0.004 0.000 2.573 371 A HA 0.595 4.915 4.320 0.000 0.000 0.299 371 A C -0.319 177.268 177.584 0.006 0.000 1.060 371 A CA 0.177 52.213 52.037 -0.001 0.000 0.736 371 A CB 0.236 19.229 19.000 -0.011 0.000 1.280 371 A HN 1.211 nan 8.150 nan 0.000 0.401 372 G N 0.626 109.430 108.800 0.008 0.000 2.590 372 G HA2 0.685 4.645 3.960 0.000 0.000 0.310 372 G HA3 0.685 4.645 3.960 0.000 0.000 0.310 372 G C -1.021 173.882 174.900 0.005 0.000 1.347 372 G CA -0.505 44.613 45.100 0.029 0.000 0.963 372 G HN 0.793 nan 8.290 nan 0.000 0.494 373 I N 2.177 122.744 120.570 -0.004 0.000 2.692 373 I HA 0.581 4.751 4.170 0.000 0.000 0.293 373 I C -0.449 175.648 176.117 -0.033 0.000 1.200 373 I CA -0.882 60.400 61.300 -0.030 0.000 1.036 373 I CB 2.402 40.364 38.000 -0.063 0.000 1.258 373 I HN 0.622 nan 8.210 nan 0.000 0.421 374 L N 3.806 125.033 121.223 0.006 0.000 2.630 374 L HA 0.773 5.113 4.340 0.000 0.000 0.258 374 L C -2.175 174.727 176.870 0.053 0.000 1.072 374 L CA -0.939 53.919 54.840 0.031 0.000 0.885 374 L CB 2.633 44.829 42.059 0.228 0.000 1.502 374 L HN 0.512 nan 8.230 nan 0.000 0.406 375 L N 1.461 122.735 121.223 0.085 0.000 2.431 375 L HA 0.803 5.143 4.340 0.000 0.000 0.266 375 L C -1.256 175.717 176.870 0.171 0.000 0.978 375 L CA -0.829 54.079 54.840 0.114 0.000 0.822 375 L CB 2.364 44.476 42.059 0.089 0.000 1.310 375 L HN 0.432 nan 8.230 nan 0.000 0.409 376 V N 1.193 121.226 119.914 0.197 0.000 2.623 376 V HA 0.805 4.925 4.120 0.000 0.000 0.304 376 V C -0.132 176.111 176.094 0.247 0.000 1.054 376 V CA -0.467 61.982 62.300 0.249 0.000 0.882 376 V CB 1.963 33.953 31.823 0.280 0.000 1.002 376 V HN 0.871 nan 8.190 nan 0.000 0.424 377 G N 3.556 112.464 108.800 0.179 0.000 2.618 377 G HA2 0.435 4.395 3.960 0.000 0.000 0.289 377 G HA3 0.435 4.395 3.960 0.000 0.000 0.289 377 G C -0.494 174.385 174.900 -0.035 0.000 1.493 377 G CA -0.936 44.208 45.100 0.073 0.000 1.133 377 G HN 0.690 nan 8.290 nan 0.000 0.578 378 R N 0.338 120.674 120.500 -0.273 0.000 2.543 378 R HA 0.214 4.554 4.340 0.000 0.000 0.280 378 R C 0.372 176.519 176.300 -0.255 0.000 0.885 378 R CA 1.292 57.082 56.100 -0.517 0.000 1.130 378 R CB 0.127 30.012 30.300 -0.692 0.000 0.871 378 R HN 0.785 nan 8.270 nan 0.000 0.424 379 A N 2.764 125.458 122.820 -0.209 0.000 2.574 379 A HA 0.512 4.832 4.320 0.000 0.000 0.297 379 A C -0.495 177.047 177.584 -0.070 0.000 1.062 379 A CA -1.091 50.893 52.037 -0.089 0.000 0.686 379 A CB 1.286 20.279 19.000 -0.012 0.000 1.285 379 A HN 0.497 nan 8.150 nan 0.000 0.403 380 R N 0.512 120.983 120.500 -0.048 0.000 2.980 380 R HA 0.217 4.557 4.340 0.000 0.000 0.285 380 R C 1.288 177.585 176.300 -0.005 0.000 1.072 380 R CA 0.364 56.447 56.100 -0.028 0.000 1.203 380 R CB -0.239 30.049 30.300 -0.020 0.000 1.163 380 R HN 1.195 nan 8.270 nan 0.000 0.545 381 A N 2.064 124.882 122.820 -0.003 0.000 2.102 381 A HA -0.108 4.212 4.320 0.000 0.000 0.216 381 A C -0.168 177.421 177.584 0.010 0.000 1.575 381 A CA 0.296 52.337 52.037 0.007 0.000 1.666 381 A CB -1.310 17.691 19.000 0.002 0.000 0.723 381 A HN 0.394 nan 8.150 nan 0.000 0.642 382 N N -0.402 118.305 118.700 0.013 0.000 2.518 382 N HA 0.380 5.120 4.740 0.000 0.000 0.283 382 N C 0.368 175.889 175.510 0.018 0.000 1.119 382 N CA -0.477 52.580 53.050 0.011 0.000 0.983 382 N CB 1.123 39.614 38.487 0.007 0.000 1.139 382 N HN 0.062 nan 8.380 nan 0.000 0.465 383 V N 1.006 120.925 119.914 0.007 0.000 3.625 383 V HA 0.034 4.154 4.120 0.000 0.000 0.302 383 V C 1.156 177.256 176.094 0.010 0.000 1.112 383 V CA 0.247 62.551 62.300 0.007 0.000 1.173 383 V CB 0.530 32.349 31.823 -0.007 0.000 1.096 383 V HN 0.529 nan 8.190 nan 0.000 0.486 384 V N 0.361 120.282 119.914 0.013 0.000 4.604 384 V HA 0.218 4.339 4.120 0.000 0.000 0.603 384 V C -0.378 175.725 176.094 0.015 0.000 1.992 384 V CA -0.274 62.033 62.300 0.011 0.000 2.587 384 V CB 0.047 31.925 31.823 0.090 0.000 1.028 384 V HN 0.922 nan 8.190 nan 0.000 0.534 385 N N 0.668 119.371 118.700 0.006 0.000 2.225 385 N HA 0.624 5.364 4.740 0.000 0.000 0.298 385 N C -0.339 175.168 175.510 -0.005 0.000 1.076 385 N CA -0.502 52.558 53.050 0.017 0.000 0.792 385 N CB 2.219 40.732 38.487 0.043 0.000 1.498 385 N HN 0.151 nan 8.380 nan 0.000 0.474 386 L N 1.034 122.257 121.223 -0.000 0.000 2.347 386 L HA 0.114 4.454 4.340 0.000 0.000 0.249 386 L C 0.365 177.235 176.870 0.000 0.000 1.260 386 L CA 0.377 55.214 54.840 -0.005 0.000 0.815 386 L CB 0.074 42.137 42.059 0.007 0.000 1.096 386 L HN 0.461 nan 8.230 nan 0.000 0.604 387 L N 0.000 121.222 121.223 -0.001 0.000 2.949 387 L HA 0.000 4.340 4.340 0.000 0.000 0.249 387 L CA 0.000 54.841 54.840 0.002 0.000 0.813 387 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 387 L HN 0.000 nan 8.230 nan 0.000 0.502