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 2xvr_1_D DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.896 176.870 0.043 0.000 1.165 100 L CA 0.000 54.876 54.840 0.061 0.000 0.813 100 L CB 0.000 42.104 42.059 0.075 0.000 0.961 101 T N 2.918 117.498 114.554 0.043 0.000 2.930 101 T HA 0.943 5.293 4.350 0.000 0.000 0.313 101 T C -0.421 174.297 174.700 0.031 0.000 1.019 101 T CA 0.198 62.316 62.100 0.030 0.000 1.004 101 T CB 1.276 70.159 68.868 0.025 0.000 0.987 101 T HN 0.924 nan 8.240 nan 0.000 0.456 102 A N 2.565 125.401 122.820 0.027 0.000 2.588 102 A HA 0.736 5.056 4.320 0.000 0.000 0.309 102 A C -1.702 175.894 177.584 0.019 0.000 1.173 102 A CA -0.890 51.162 52.037 0.026 0.000 0.631 102 A CB 0.550 19.573 19.000 0.038 0.000 1.364 102 A HN 0.518 nan 8.150 nan 0.000 0.526 103 D N 0.958 121.370 120.400 0.020 0.000 2.350 103 D HA 0.383 5.023 4.640 0.000 0.000 0.249 103 D C 0.057 176.372 176.300 0.025 0.000 1.119 103 D CA 0.196 54.206 54.000 0.017 0.000 0.886 103 D CB 1.252 42.060 40.800 0.015 0.000 1.195 103 D HN 0.258 nan 8.370 nan 0.000 0.437 104 V N 4.445 124.370 119.914 0.020 0.000 2.266 104 V HA -0.000 4.120 4.120 0.000 0.000 0.240 104 V C 1.465 177.598 176.094 0.063 0.000 1.225 104 V CA 0.319 62.640 62.300 0.035 0.000 1.237 104 V CB -0.730 31.094 31.823 0.002 0.000 1.343 104 V HN 0.443 nan 8.190 nan 0.000 0.496 105 L N 2.891 124.153 121.223 0.065 0.000 2.388 105 L HA 0.153 4.493 4.340 0.000 0.000 0.209 105 L C 2.037 178.945 176.870 0.063 0.000 1.061 105 L CA 0.371 55.245 54.840 0.057 0.000 0.834 105 L CB -0.042 42.044 42.059 0.045 0.000 1.029 105 L HN 0.388 nan 8.230 nan 0.000 0.473 106 I N -0.542 120.076 120.570 0.081 0.000 2.286 106 I HA -0.284 3.886 4.170 0.000 0.000 0.245 106 I C 2.470 178.620 176.117 0.055 0.000 1.104 106 I CA 1.678 63.019 61.300 0.067 0.000 1.397 106 I CB -0.690 37.363 38.000 0.088 0.000 1.072 106 I HN 0.262 nan 8.210 nan 0.000 0.417 107 Y N 2.300 122.582 120.300 -0.030 0.000 2.224 107 Y HA -0.277 4.273 4.550 0.000 0.000 0.289 107 Y C 2.214 178.083 175.900 -0.051 0.000 1.146 107 Y CA 1.741 59.811 58.100 -0.051 0.000 1.182 107 Y CB -0.111 38.324 38.460 -0.042 0.000 0.983 107 Y HN 0.214 nan 8.280 nan 0.000 0.524 108 D N 0.237 120.686 120.400 0.082 0.000 2.117 108 D HA -0.220 4.420 4.640 0.000 0.000 0.197 108 D C 2.141 178.392 176.300 -0.082 0.000 0.987 108 D CA 1.798 55.804 54.000 0.010 0.000 0.829 108 D CB -0.380 40.443 40.800 0.039 0.000 0.961 108 D HN 0.503 nan 8.370 nan 0.000 0.460 109 I N 0.423 120.947 120.570 -0.076 0.000 2.876 109 I HA -0.072 4.098 4.170 0.000 0.000 0.264 109 I C 0.775 176.797 176.117 -0.158 0.000 1.204 109 I CA 0.156 61.397 61.300 -0.098 0.000 1.485 109 I CB 0.337 38.299 38.000 -0.063 0.000 1.103 109 I HN -0.121 nan 8.210 nan 0.000 0.446 110 E N 1.727 121.803 120.200 -0.207 0.000 2.414 110 E HA -0.124 4.226 4.350 0.000 0.000 0.263 110 E C -0.324 176.076 176.600 -0.333 0.000 1.000 110 E CA -0.184 56.048 56.400 -0.280 0.000 0.914 110 E CB 0.430 29.933 29.700 -0.329 0.000 0.948 110 E HN 0.131 nan 8.360 nan 0.000 0.444 111 D N 2.218 122.448 120.400 -0.283 0.000 2.382 111 D HA 0.284 4.924 4.640 0.000 0.000 0.245 111 D C -1.282 174.851 176.300 -0.279 0.000 1.120 111 D CA -0.017 53.834 54.000 -0.249 0.000 0.890 111 D CB 1.053 41.730 40.800 -0.205 0.000 1.201 111 D HN 0.441 nan 8.370 nan 0.000 0.433 112 A N 3.990 126.672 122.820 -0.230 0.000 2.337 112 A HA 0.717 5.037 4.320 0.000 0.000 0.329 112 A C -0.708 176.810 177.584 -0.110 0.000 1.146 112 A CA -0.718 51.203 52.037 -0.193 0.000 0.800 112 A CB 1.082 19.973 19.000 -0.180 0.000 1.220 112 A HN 0.543 nan 8.150 nan 0.000 0.472 113 M N 2.497 122.055 119.600 -0.071 0.000 2.326 113 M HA 0.309 4.789 4.480 0.000 0.000 0.292 113 M C -0.359 175.978 176.300 0.062 0.000 1.081 113 M CA -0.593 54.709 55.300 0.003 0.000 0.919 113 M CB 1.999 34.608 32.600 0.015 0.000 1.634 113 M HN 0.855 nan 8.290 nan 0.000 0.451 114 N N 0.812 119.554 118.700 0.070 0.000 2.219 114 N HA 0.147 4.887 4.740 0.000 0.000 0.238 114 N C 0.123 175.783 175.510 0.250 0.000 1.061 114 N CA 0.557 53.714 53.050 0.178 0.000 1.162 114 N CB -0.232 38.296 38.487 0.069 0.000 1.518 114 N HN 0.813 nan 8.380 nan 0.000 0.609 115 H N -0.914 118.203 119.070 0.079 0.000 3.284 115 H HA -0.212 4.344 4.556 0.000 0.000 0.257 115 H C -0.723 174.634 175.328 0.049 0.000 1.091 115 H CA 1.085 57.154 56.048 0.034 0.000 1.190 115 H CB -2.054 27.745 29.762 0.061 0.000 1.268 115 H HN 0.469 nan 8.280 nan 0.000 0.322 116 Y N -0.388 119.970 120.300 0.098 0.000 2.359 116 Y HA 0.360 4.910 4.550 0.000 0.000 0.334 116 Y C 1.005 176.941 175.900 0.062 0.000 1.058 116 Y CA -0.526 57.620 58.100 0.077 0.000 1.244 116 Y CB 0.888 39.377 38.460 0.047 0.000 1.187 116 Y HN 0.069 nan 8.280 nan 0.000 0.510 117 D N 3.074 123.547 120.400 0.122 0.000 2.468 117 D HA -0.117 4.523 4.640 0.000 0.000 0.243 117 D C 1.454 177.850 176.300 0.160 0.000 0.994 117 D CA 1.814 55.854 54.000 0.067 0.000 0.932 117 D CB 0.134 40.968 40.800 0.057 0.000 1.078 117 D HN 0.443 nan 8.370 nan 0.000 0.473 118 V N -2.734 117.291 119.914 0.185 0.000 2.908 118 V HA 0.529 4.649 4.120 0.000 0.000 0.240 118 V C 0.801 177.024 176.094 0.216 0.000 1.117 118 V CA -0.088 62.326 62.300 0.190 0.000 1.133 118 V CB 0.027 31.935 31.823 0.142 0.000 0.857 118 V HN -0.041 nan 8.190 nan 0.000 0.478 119 R N 0.013 120.656 120.500 0.238 0.000 2.781 119 R HA 0.587 4.927 4.340 0.000 0.000 0.269 119 R C -0.742 175.683 176.300 0.208 0.000 1.025 119 R CA -0.236 55.972 56.100 0.180 0.000 0.914 119 R CB 1.641 32.002 30.300 0.101 0.000 1.236 119 R HN 0.313 nan 8.270 nan 0.000 0.465 120 S N 0.711 116.491 115.700 0.132 0.000 2.580 120 S HA 0.217 4.687 4.470 0.000 0.000 0.274 120 S C -0.602 174.097 174.600 0.165 0.000 1.329 120 S CA -0.122 58.183 58.200 0.175 0.000 1.036 120 S CB 0.479 63.762 63.200 0.137 0.000 0.919 120 S HN 0.278 nan 8.310 nan 0.000 0.515 121 E N 2.497 122.801 120.200 0.173 0.000 2.246 121 E HA 0.333 4.683 4.350 0.000 0.000 0.266 121 E C -1.548 175.108 176.600 0.094 0.000 0.880 121 E CA -0.448 56.024 56.400 0.120 0.000 0.762 121 E CB 1.777 31.517 29.700 0.066 0.000 1.180 121 E HN 0.695 nan 8.360 nan 0.000 0.416 122 Y N -1.235 119.033 120.300 -0.053 0.000 2.553 122 Y HA 0.715 5.265 4.550 -0.000 0.000 0.347 122 Y C -0.604 175.259 175.900 -0.062 0.000 1.019 122 Y CA -1.093 56.958 58.100 -0.082 0.000 1.032 122 Y CB 1.420 39.844 38.460 -0.060 0.000 1.284 122 Y HN 0.222 nan 8.280 nan 0.000 0.466 123 T N 0.418 114.937 114.554 -0.059 0.000 2.812 123 T HA 0.754 5.104 4.350 0.000 0.000 0.282 123 T C -0.569 174.131 174.700 -0.001 0.000 0.990 123 T CA -0.421 61.609 62.100 -0.116 0.000 0.960 123 T CB 0.990 69.806 68.868 -0.086 0.000 0.948 123 T HN 1.111 nan 8.240 nan 0.000 0.438 124 S N 2.417 118.102 115.700 -0.026 0.000 2.632 124 S HA 0.664 5.134 4.470 0.000 0.000 0.289 124 S C -0.679 173.918 174.600 -0.005 0.000 1.115 124 S CA -1.210 57.011 58.200 0.035 0.000 0.889 124 S CB 1.491 64.765 63.200 0.122 0.000 1.116 124 S HN 1.013 nan 8.310 nan 0.000 0.486 125 Q N 0.692 120.495 119.800 0.005 0.000 2.230 125 Q HA 0.726 5.066 4.340 0.000 0.000 0.248 125 Q C -1.224 174.772 176.000 -0.005 0.000 0.915 125 Q CA -0.861 54.940 55.803 -0.005 0.000 0.900 125 Q CB 0.594 29.332 28.738 0.000 0.000 1.229 125 Q HN 0.589 nan 8.270 nan 0.000 0.439 126 L N 1.329 122.545 121.223 -0.012 0.000 2.333 126 L HA 0.848 5.188 4.340 0.000 0.000 0.269 126 L C 0.608 177.474 176.870 -0.006 0.000 1.010 126 L CA 0.004 54.836 54.840 -0.013 0.000 0.818 126 L CB 1.677 43.722 42.059 -0.023 0.000 1.306 126 L HN 1.038 nan 8.230 nan 0.000 0.430 127 G N 0.955 109.754 108.800 -0.001 0.000 2.752 127 G HA2 0.072 4.032 3.960 0.000 0.000 0.234 127 G HA3 0.072 4.032 3.960 0.000 0.000 0.234 127 G C -0.954 173.953 174.900 0.012 0.000 1.367 127 G CA 0.037 45.141 45.100 0.008 0.000 0.879 127 G HN 1.035 nan 8.290 nan 0.000 0.563 128 E N -1.675 118.534 120.200 0.014 0.000 2.388 128 E HA 0.584 4.934 4.350 0.000 0.000 0.280 128 E C -1.223 175.385 176.600 0.014 0.000 1.019 128 E CA -0.346 56.063 56.400 0.015 0.000 0.806 128 E CB 1.325 31.037 29.700 0.020 0.000 1.246 128 E HN 1.131 nan 8.360 nan 0.000 0.443 129 S N 1.605 117.312 115.700 0.012 0.000 2.437 129 S HA 0.609 5.079 4.470 0.000 0.000 0.305 129 S C -0.798 173.809 174.600 0.011 0.000 1.109 129 S CA -0.585 57.621 58.200 0.010 0.000 1.099 129 S CB 0.376 63.581 63.200 0.007 0.000 1.004 129 S HN 0.429 nan 8.310 nan 0.000 0.475 130 L N 3.909 125.139 121.223 0.011 0.000 2.271 130 L HA 0.987 5.327 4.340 0.000 0.000 0.265 130 L C -0.469 176.407 176.870 0.010 0.000 1.013 130 L CA -0.350 54.497 54.840 0.011 0.000 0.820 130 L CB 1.882 43.949 42.059 0.013 0.000 1.352 130 L HN 0.777 nan 8.230 nan 0.000 0.443 131 A N 2.608 125.434 122.820 0.009 0.000 2.486 131 A HA 0.866 5.186 4.320 0.000 0.000 0.300 131 A C -1.222 176.366 177.584 0.008 0.000 1.048 131 A CA -0.477 51.565 52.037 0.008 0.000 0.696 131 A CB 1.567 20.571 19.000 0.007 0.000 1.278 131 A HN 0.727 nan 8.150 nan 0.000 0.405 132 M N 0.851 120.455 119.600 0.007 0.000 2.484 132 M HA 0.925 5.405 4.480 0.000 0.000 0.289 132 M C -0.604 175.700 176.300 0.006 0.000 1.206 132 M CA -0.469 54.835 55.300 0.006 0.000 0.892 132 M CB 2.140 34.744 32.600 0.007 0.000 1.712 132 M HN 1.580 nan 8.290 nan 0.000 0.462 133 A N 1.314 124.137 122.820 0.005 0.000 2.593 133 A HA 1.087 5.407 4.320 0.000 0.000 0.304 133 A C -1.687 175.899 177.584 0.004 0.000 1.233 133 A CA -0.299 51.740 52.037 0.005 0.000 0.661 133 A CB 1.069 20.071 19.000 0.004 0.000 1.338 133 A HN 1.845 nan 8.150 nan 0.000 0.495 134 A N -0.592 122.230 122.820 0.004 0.000 2.599 134 A HA 0.669 4.989 4.320 0.000 0.000 0.290 134 A C -2.018 175.568 177.584 0.003 0.000 1.101 134 A CA -0.548 51.491 52.037 0.004 0.000 0.674 134 A CB 0.718 19.720 19.000 0.003 0.000 1.277 134 A HN 0.652 nan 8.150 nan 0.000 0.419 135 D N 0.364 120.766 120.400 0.003 0.000 2.351 135 D HA 0.528 5.168 4.640 0.000 0.000 0.251 135 D C 0.809 177.110 176.300 0.003 0.000 1.137 135 D CA 1.976 55.978 54.000 0.003 0.000 0.879 135 D CB 1.080 41.882 40.800 0.003 0.000 1.181 135 D HN 1.422 nan 8.370 nan 0.000 0.448 136 G N 0.839 109.641 108.800 0.002 0.000 2.378 136 G HA2 0.456 4.416 3.960 0.000 0.000 0.198 136 G HA3 0.456 4.416 3.960 0.000 0.000 0.198 136 G C -1.340 173.561 174.900 0.002 0.000 1.223 136 G CA -0.290 44.811 45.100 0.002 0.000 1.088 136 G HN 1.050 nan 8.290 nan 0.000 0.530 137 A N -1.886 120.935 122.820 0.002 0.000 2.512 137 A HA 0.830 5.150 4.320 0.000 0.000 0.294 137 A C -0.561 177.024 177.584 0.002 0.000 1.054 137 A CA 0.532 52.570 52.037 0.002 0.000 0.756 137 A CB 1.495 20.496 19.000 0.002 0.000 1.293 137 A HN 2.206 nan 8.150 nan 0.000 0.395 138 V N 3.190 123.105 119.914 0.002 0.000 3.109 138 V HA 0.751 4.871 4.120 0.000 0.000 0.317 138 V C -0.867 175.229 176.094 0.002 0.000 1.074 138 V CA -0.721 61.581 62.300 0.002 0.000 1.033 138 V CB 1.536 33.360 31.823 0.002 0.000 1.111 138 V HN 0.783 nan 8.190 nan 0.000 0.458 139 L N 2.737 123.961 121.223 0.003 0.000 2.341 139 L HA 0.668 5.008 4.340 0.000 0.000 0.267 139 L C 0.159 177.031 176.870 0.003 0.000 1.009 139 L CA -0.715 54.127 54.840 0.003 0.000 0.819 139 L CB 1.069 43.130 42.059 0.003 0.000 1.323 139 L HN 0.725 nan 8.230 nan 0.000 0.425 140 A N 1.648 124.470 122.820 0.003 0.000 2.415 140 A HA 0.552 4.872 4.320 0.000 0.000 0.309 140 A C -0.053 177.533 177.584 0.004 0.000 1.356 140 A CA -0.253 51.786 52.037 0.003 0.000 0.998 140 A CB -0.352 18.650 19.000 0.003 0.000 1.145 140 A HN 0.743 nan 8.150 nan 0.000 0.545 141 E N 2.044 122.246 120.200 0.004 0.000 2.216 141 E HA 0.424 4.774 4.350 0.000 0.000 0.260 141 E C -1.082 175.521 176.600 0.004 0.000 0.880 141 E CA -0.482 55.921 56.400 0.004 0.000 0.765 141 E CB 2.090 31.793 29.700 0.004 0.000 1.174 141 E HN 0.648 nan 8.360 nan 0.000 0.417 142 I N 2.195 122.768 120.570 0.005 0.000 2.797 142 I HA 0.600 4.770 4.170 0.000 0.000 0.310 142 I C -0.608 175.513 176.117 0.005 0.000 0.990 142 I CA -0.355 60.948 61.300 0.005 0.000 1.228 142 I CB 1.289 39.292 38.000 0.005 0.000 1.406 142 I HN 0.615 nan 8.210 nan 0.000 0.534 143 A N 2.833 125.656 122.820 0.005 0.000 2.430 143 A HA 0.961 5.281 4.320 0.000 0.000 0.300 143 A C -0.635 176.952 177.584 0.005 0.000 1.124 143 A CA -0.093 51.947 52.037 0.005 0.000 0.766 143 A CB 1.431 20.433 19.000 0.004 0.000 1.328 143 A HN 0.963 nan 8.150 nan 0.000 0.424 144 G N -0.447 108.356 108.800 0.005 0.000 2.703 144 G HA2 0.545 4.505 3.960 0.000 0.000 0.294 144 G HA3 0.545 4.505 3.960 0.000 0.000 0.294 144 G C -1.621 173.281 174.900 0.004 0.000 1.451 144 G CA -0.481 44.622 45.100 0.005 0.000 0.869 144 G HN 0.730 nan 8.290 nan 0.000 0.516 145 L N -0.123 121.101 121.223 0.003 0.000 2.358 145 L HA 0.615 4.955 4.340 0.000 0.000 0.268 145 L C 0.026 176.897 176.870 0.002 0.000 1.032 145 L CA -0.785 54.056 54.840 0.001 0.000 0.805 145 L CB 1.816 43.874 42.059 -0.001 0.000 1.253 145 L HN 0.565 nan 8.230 nan 0.000 0.452 146 C N 1.349 120.650 119.300 0.000 0.000 2.370 146 C HA 0.435 4.895 4.460 0.000 0.000 0.354 146 C C 0.242 175.229 174.990 -0.005 0.000 1.218 146 C CA -0.778 58.240 59.018 -0.001 0.000 2.154 146 C CB 0.770 28.510 27.740 0.000 0.000 2.391 146 C HN 0.645 nan 8.230 nan 0.000 0.540 147 N N 0.126 118.821 118.700 -0.008 0.000 2.443 147 N HA 0.689 5.429 4.740 0.000 0.000 0.293 147 N C -1.339 174.160 175.510 -0.019 0.000 1.159 147 N CA -0.322 52.720 53.050 -0.014 0.000 0.904 147 N CB 1.595 40.073 38.487 -0.015 0.000 1.214 147 N HN 0.505 nan 8.380 nan 0.000 0.513 148 V N 1.288 121.187 119.914 -0.026 0.000 2.604 148 V HA 0.523 4.643 4.120 0.000 0.000 0.305 148 V C -1.058 175.006 176.094 -0.051 0.000 1.043 148 V CA -0.547 61.731 62.300 -0.035 0.000 0.888 148 V CB 1.434 33.236 31.823 -0.034 0.000 0.995 148 V HN 0.876 nan 8.190 nan 0.000 0.429 149 E N 3.770 123.927 120.200 -0.071 0.000 2.227 149 E HA 0.693 5.043 4.350 0.000 0.000 0.268 149 E C -1.293 175.208 176.600 -0.164 0.000 0.907 149 E CA -0.845 55.494 56.400 -0.102 0.000 0.786 149 E CB 2.146 31.786 29.700 -0.099 0.000 1.191 149 E HN 0.413 nan 8.360 nan 0.000 0.411 150 S N 2.277 117.872 115.700 -0.175 0.000 2.622 150 S HA 0.262 4.732 4.470 0.000 0.000 0.283 150 S C -0.621 173.829 174.600 -0.250 0.000 1.197 150 S CA -0.944 57.117 58.200 -0.230 0.000 1.146 150 S CB 0.499 63.615 63.200 -0.140 0.000 1.007 150 S HN 0.326 nan 8.310 nan 0.000 0.478 151 K N 2.008 122.125 120.400 -0.472 0.000 2.118 151 K HA 0.357 4.677 4.320 0.000 0.000 0.267 151 K C -0.862 175.657 176.600 -0.134 0.000 0.991 151 K CA -0.533 55.562 56.287 -0.321 0.000 0.916 151 K CB 1.371 33.650 32.500 -0.368 0.000 1.041 151 K HN 0.621 nan 8.250 nan 0.000 0.455 152 Y N 1.891 122.147 120.300 -0.072 0.000 2.377 152 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 152 Y C -0.883 175.060 175.900 0.072 0.000 1.011 152 Y CA -0.767 57.338 58.100 0.009 0.000 1.093 152 Y CB 1.230 39.688 38.460 -0.002 0.000 1.201 152 Y HN 0.448 nan 8.280 nan 0.000 0.455 153 N N 5.046 123.378 118.700 -0.614 0.000 2.491 153 N HA 0.166 4.906 4.740 0.000 0.000 0.274 153 N C -1.318 173.760 175.510 -0.721 0.000 1.023 153 N CA -0.704 52.053 53.050 -0.489 0.000 0.902 153 N CB 1.687 40.076 38.487 -0.164 0.000 1.267 153 N HN 0.771 nan 8.380 nan 0.000 0.503 154 E N 0.842 120.700 120.200 -0.570 0.000 2.280 154 E HA 0.390 4.740 4.350 0.000 0.000 0.264 154 E C -0.619 175.918 176.600 -0.105 0.000 1.064 154 E CA -0.773 55.452 56.400 -0.292 0.000 0.900 154 E CB 0.800 30.489 29.700 -0.019 0.000 1.123 154 E HN 0.299 nan 8.360 nan 0.000 0.418 155 N N 1.593 120.260 118.700 -0.055 0.000 2.372 155 N HA 0.258 4.998 4.740 0.000 0.000 0.285 155 N C -1.284 174.212 175.510 -0.024 0.000 1.008 155 N CA -0.707 52.318 53.050 -0.042 0.000 0.880 155 N CB 0.825 39.271 38.487 -0.069 0.000 1.239 155 N HN 0.607 nan 8.380 nan 0.000 0.484 156 I N 1.595 122.148 120.570 -0.028 0.000 2.677 156 I HA 0.290 4.460 4.170 0.000 0.000 0.305 156 I C -0.177 175.914 176.117 -0.043 0.000 0.988 156 I CA -0.422 60.857 61.300 -0.034 0.000 1.260 156 I CB 1.292 39.260 38.000 -0.054 0.000 1.410 156 I HN 0.617 nan 8.210 nan 0.000 0.523 157 E N 3.716 123.892 120.200 -0.040 0.000 2.092 157 E HA 0.353 4.703 4.350 0.000 0.000 0.271 157 E C -0.188 176.386 176.600 -0.043 0.000 0.919 157 E CA -0.391 55.985 56.400 -0.041 0.000 0.760 157 E CB 1.512 31.192 29.700 -0.034 0.000 1.106 157 E HN 0.759 nan 8.360 nan 0.000 0.408 158 G N 4.125 112.897 108.800 -0.048 0.000 3.444 158 G HA2 0.322 4.282 3.960 0.000 0.000 0.315 158 G HA3 0.322 4.282 3.960 0.000 0.000 0.315 158 G C 0.104 174.984 174.900 -0.033 0.000 1.079 158 G CA -0.264 44.808 45.100 -0.048 0.000 1.500 158 G HN 0.236 nan 8.290 nan 0.000 0.518 159 L N 1.377 122.586 121.223 -0.023 0.000 2.656 159 L HA 0.829 5.169 4.340 0.000 0.000 0.149 159 L C 1.330 178.197 176.870 -0.005 0.000 1.500 159 L CA 0.603 55.437 54.840 -0.010 0.000 2.484 159 L CB -0.698 41.359 42.059 -0.002 0.000 2.776 159 L HN 0.666 nan 8.230 nan 0.000 0.674 160 G N -1.278 107.525 108.800 0.006 0.000 3.187 160 G HA2 0.161 4.121 3.960 0.000 0.000 0.682 160 G HA3 0.161 4.121 3.960 0.000 0.000 0.682 160 G C -0.653 174.254 174.900 0.012 0.000 1.266 160 G CA -0.294 44.810 45.100 0.007 0.000 0.902 160 G HN 0.580 nan 8.290 nan 0.000 0.589 161 T N -0.296 114.266 114.554 0.014 0.000 2.897 161 T HA 0.969 5.319 4.350 0.000 0.000 0.278 161 T C 0.379 175.076 174.700 -0.005 0.000 0.981 161 T CA 0.669 62.776 62.100 0.012 0.000 0.973 161 T CB 1.425 70.305 68.868 0.019 0.000 1.092 161 T HN 2.262 nan 8.240 nan 0.000 0.543 162 A N 1.533 124.340 122.820 -0.022 0.000 2.442 162 A HA 0.570 4.890 4.320 0.000 0.000 0.284 162 A C -0.249 177.285 177.584 -0.085 0.000 1.058 162 A CA -0.603 51.408 52.037 -0.042 0.000 0.738 162 A CB 1.496 20.474 19.000 -0.037 0.000 1.242 162 A HN 0.744 nan 8.150 nan 0.000 0.421 163 T N 2.417 116.899 114.554 -0.120 0.000 2.733 163 T HA 0.523 4.873 4.350 0.000 0.000 0.294 163 T C -0.571 173.911 174.700 -0.365 0.000 0.956 163 T CA -0.067 61.873 62.100 -0.267 0.000 0.987 163 T CB -0.245 68.449 68.868 -0.290 0.000 0.920 163 T HN 0.655 nan 8.240 nan 0.000 0.470 164 V N 7.675 127.382 119.914 -0.344 0.000 2.398 164 V HA 0.477 4.597 4.120 0.000 0.000 0.286 164 V C 0.489 176.441 176.094 -0.237 0.000 1.026 164 V CA -1.051 61.109 62.300 -0.232 0.000 0.868 164 V CB 1.319 33.068 31.823 -0.125 0.000 0.982 164 V HN 0.879 nan 8.190 nan 0.000 0.443 165 I N 2.524 123.049 120.570 -0.075 0.000 2.519 165 I HA 0.188 4.359 4.170 0.000 0.000 0.287 165 I C 1.559 177.709 176.117 0.053 0.000 1.047 165 I CA 0.108 61.497 61.300 0.148 0.000 1.381 165 I CB 1.268 39.447 38.000 0.298 0.000 1.417 165 I HN 0.888 nan 8.210 nan 0.000 0.540 166 E N 2.601 122.834 120.200 0.056 0.000 2.118 166 E HA -0.259 4.091 4.350 0.000 0.000 0.195 166 E C 1.652 178.261 176.600 0.014 0.000 0.992 166 E CA 2.108 58.520 56.400 0.020 0.000 0.804 166 E CB 0.107 29.816 29.700 0.015 0.000 0.741 166 E HN 0.946 nan 8.360 nan 0.000 0.458 167 T N -2.031 112.536 114.554 0.022 0.000 2.708 167 T HA -0.133 4.217 4.350 0.000 0.000 0.266 167 T C 2.004 176.710 174.700 0.010 0.000 1.037 167 T CA 1.805 63.912 62.100 0.012 0.000 1.146 167 T CB -0.801 68.074 68.868 0.012 0.000 0.865 167 T HN 0.015 nan 8.240 nan 0.000 0.435 168 T N 1.347 115.910 114.554 0.016 0.000 2.904 168 T HA -0.026 4.324 4.350 0.000 0.000 0.267 168 T C 2.053 176.753 174.700 -0.001 0.000 1.059 168 T CA 1.223 63.327 62.100 0.008 0.000 1.137 168 T CB -0.361 68.514 68.868 0.012 0.000 0.879 168 T HN 0.398 nan 8.240 nan 0.000 0.467 169 Q N 1.653 121.451 119.800 -0.004 0.000 2.124 169 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 169 Q C 1.798 177.792 176.000 -0.009 0.000 0.977 169 Q CA 1.722 57.518 55.803 -0.012 0.000 0.850 169 Q CB -0.316 28.412 28.738 -0.017 0.000 0.901 169 Q HN 0.643 nan 8.270 nan 0.000 0.429 170 N N -0.921 117.776 118.700 -0.005 0.000 2.290 170 N HA -0.035 4.705 4.740 0.000 0.000 0.179 170 N C 1.377 176.885 175.510 -0.003 0.000 1.016 170 N CA 0.634 53.681 53.050 -0.004 0.000 0.871 170 N CB -0.010 38.475 38.487 -0.003 0.000 0.987 170 N HN 0.096 nan 8.380 nan 0.000 0.431 171 K N 0.813 121.212 120.400 -0.002 0.000 2.025 171 K HA 0.073 4.393 4.320 0.000 0.000 0.207 171 K C -0.181 176.417 176.600 -0.003 0.000 1.049 171 K CA 0.824 57.110 56.287 -0.002 0.000 0.933 171 K CB 0.131 32.631 32.500 0.000 0.000 0.714 171 K HN 0.090 nan 8.250 nan 0.000 0.438 172 A N -0.145 122.672 122.820 -0.004 0.000 2.310 172 A HA 0.596 4.916 4.320 0.000 0.000 0.304 172 A C 0.172 177.751 177.584 -0.008 0.000 1.231 172 A CA -0.242 51.792 52.037 -0.005 0.000 0.799 172 A CB 1.518 20.515 19.000 -0.005 0.000 1.162 172 A HN 0.317 nan 8.150 nan 0.000 0.486 173 A N 2.409 125.224 122.820 -0.008 0.000 2.016 173 A HA 0.141 4.461 4.320 0.000 0.000 0.217 173 A C 1.473 179.050 177.584 -0.011 0.000 1.162 173 A CA 0.887 52.918 52.037 -0.010 0.000 0.662 173 A CB -0.192 18.803 19.000 -0.008 0.000 0.812 173 A HN 0.673 nan 8.150 nan 0.000 0.450 174 L N -0.487 120.730 121.223 -0.009 0.000 2.291 174 L HA -0.061 4.279 4.340 0.000 0.000 0.214 174 L C 2.517 179.380 176.870 -0.011 0.000 1.120 174 L CA 2.055 56.889 54.840 -0.009 0.000 0.799 174 L CB -1.909 40.146 42.059 -0.007 0.000 0.925 174 L HN 0.439 nan 8.230 nan 0.000 0.446 175 T N -0.902 113.645 114.554 -0.012 0.000 2.962 175 T HA -0.189 4.161 4.350 0.000 0.000 0.270 175 T C 1.543 176.231 174.700 -0.020 0.000 1.088 175 T CA 1.560 63.651 62.100 -0.014 0.000 1.127 175 T CB 0.082 68.942 68.868 -0.013 0.000 0.883 175 T HN 0.305 nan 8.240 nan 0.000 0.493 176 D N 0.122 120.509 120.400 -0.022 0.000 2.110 176 D HA -0.030 4.610 4.640 0.000 0.000 0.202 176 D C 2.259 178.545 176.300 -0.023 0.000 0.975 176 D CA 1.093 55.076 54.000 -0.027 0.000 0.839 176 D CB -0.102 40.680 40.800 -0.030 0.000 0.996 176 D HN 0.327 nan 8.370 nan 0.000 0.464 177 Q N -0.346 119.443 119.800 -0.019 0.000 2.170 177 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 177 Q C 2.235 178.227 176.000 -0.014 0.000 0.976 177 Q CA 0.684 56.478 55.803 -0.016 0.000 0.858 177 Q CB -0.098 28.632 28.738 -0.013 0.000 0.907 177 Q HN 0.191 nan 8.270 nan 0.000 0.433 178 V N 0.430 120.336 119.914 -0.013 0.000 2.358 178 V HA -0.241 3.879 4.120 0.000 0.000 0.246 178 V C 2.127 178.213 176.094 -0.013 0.000 1.047 178 V CA 1.662 63.955 62.300 -0.012 0.000 1.035 178 V CB -1.001 30.816 31.823 -0.010 0.000 0.658 178 V HN 0.435 nan 8.190 nan 0.000 0.452 179 A N -0.245 122.565 122.820 -0.017 0.000 1.883 179 A HA -0.196 4.124 4.320 0.000 0.000 0.217 179 A C 2.148 179.721 177.584 -0.018 0.000 1.186 179 A CA 1.935 53.961 52.037 -0.019 0.000 0.624 179 A CB -0.603 18.381 19.000 -0.026 0.000 0.822 179 A HN 0.433 nan 8.150 nan 0.000 0.444 180 L N -0.279 120.932 121.223 -0.019 0.000 2.046 180 L HA -0.089 4.251 4.340 0.000 0.000 0.208 180 L C 2.715 179.577 176.870 -0.014 0.000 1.077 180 L CA 1.835 56.666 54.840 -0.016 0.000 0.747 180 L CB -0.706 41.344 42.059 -0.016 0.000 0.896 180 L HN 0.428 nan 8.230 nan 0.000 0.432 181 G N -1.517 107.275 108.800 -0.013 0.000 2.484 181 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 181 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 181 G C 1.765 176.658 174.900 -0.013 0.000 1.130 181 G CA 0.359 45.451 45.100 -0.013 0.000 0.784 181 G HN 0.148 nan 8.290 nan 0.000 0.543 182 K N 1.358 121.751 120.400 -0.012 0.000 2.099 182 K HA -0.010 4.310 4.320 0.000 0.000 0.203 182 K C 2.500 179.093 176.600 -0.012 0.000 1.047 182 K CA 1.228 57.508 56.287 -0.011 0.000 0.963 182 K CB -0.295 32.200 32.500 -0.009 0.000 0.759 182 K HN 0.517 nan 8.250 nan 0.000 0.451 183 E N 0.674 120.866 120.200 -0.013 0.000 2.209 183 E HA -0.193 4.157 4.350 0.000 0.000 0.196 183 E C 2.142 178.732 176.600 -0.017 0.000 0.993 183 E CA 1.007 57.399 56.400 -0.013 0.000 0.819 183 E CB -0.518 29.175 29.700 -0.012 0.000 0.745 183 E HN 0.338 nan 8.360 nan 0.000 0.477 184 I N 0.708 121.267 120.570 -0.018 0.000 2.252 184 I HA -0.220 3.950 4.170 0.000 0.000 0.245 184 I C 2.043 178.142 176.117 -0.031 0.000 1.102 184 I CA 0.857 62.142 61.300 -0.025 0.000 1.385 184 I CB 0.083 38.069 38.000 -0.023 0.000 1.064 184 I HN 0.116 nan 8.210 nan 0.000 0.414 185 I N 1.261 121.816 120.570 -0.026 0.000 2.315 185 I HA -0.190 3.980 4.170 0.000 0.000 0.248 185 I C 2.844 178.948 176.117 -0.023 0.000 1.117 185 I CA 1.452 62.737 61.300 -0.026 0.000 1.404 185 I CB -1.978 36.011 38.000 -0.018 0.000 1.071 185 I HN 0.255 nan 8.210 nan 0.000 0.419 186 A N 0.982 123.791 122.820 -0.018 0.000 1.908 186 A HA -0.118 4.202 4.320 0.000 0.000 0.218 186 A C 2.435 180.007 177.584 -0.019 0.000 1.181 186 A CA 2.218 54.246 52.037 -0.013 0.000 0.627 186 A CB -0.601 18.393 19.000 -0.010 0.000 0.818 186 A HN 0.433 nan 8.150 nan 0.000 0.445 187 A N -1.328 121.476 122.820 -0.028 0.000 2.147 187 A HA 0.390 4.710 4.320 0.000 0.000 0.211 187 A C 1.965 179.517 177.584 -0.054 0.000 1.160 187 A CA 0.455 52.469 52.037 -0.037 0.000 0.781 187 A CB -0.280 18.698 19.000 -0.036 0.000 0.842 187 A HN 0.407 nan 8.150 nan 0.000 0.475 188 L N 0.218 121.404 121.223 -0.060 0.000 2.141 188 L HA -0.129 4.211 4.340 0.000 0.000 0.209 188 L C 2.895 179.723 176.870 -0.070 0.000 1.094 188 L CA 1.801 56.588 54.840 -0.087 0.000 0.763 188 L CB -0.474 41.530 42.059 -0.091 0.000 0.908 188 L HN 0.623 nan 8.230 nan 0.000 0.437 189 T N -3.693 110.837 114.554 -0.040 0.000 2.985 189 T HA -0.125 4.225 4.350 0.000 0.000 0.266 189 T C 1.814 176.508 174.700 -0.011 0.000 1.076 189 T CA 0.557 62.647 62.100 -0.017 0.000 1.135 189 T CB -0.095 68.770 68.868 -0.004 0.000 0.890 189 T HN 0.199 nan 8.240 nan 0.000 0.480 190 K N 1.304 121.691 120.400 -0.022 0.000 2.097 190 K HA 0.182 4.502 4.320 0.000 0.000 0.205 190 K C 2.720 179.301 176.600 -0.033 0.000 1.050 190 K CA 1.076 57.347 56.287 -0.025 0.000 0.938 190 K CB -0.359 32.120 32.500 -0.035 0.000 0.718 190 K HN 0.442 nan 8.250 nan 0.000 0.442 191 A N 1.468 124.260 122.820 -0.046 0.000 1.898 191 A HA -0.147 4.173 4.320 0.000 0.000 0.216 191 A C 1.988 179.566 177.584 -0.011 0.000 1.181 191 A CA 1.116 53.123 52.037 -0.049 0.000 0.620 191 A CB -0.325 18.614 19.000 -0.101 0.000 0.819 191 A HN 0.186 nan 8.150 nan 0.000 0.442 192 R N -0.419 120.075 120.500 -0.010 0.000 2.103 192 R HA -0.162 4.178 4.340 0.000 0.000 0.242 192 R C 2.457 178.802 176.300 0.075 0.000 1.142 192 R CA 1.297 57.418 56.100 0.036 0.000 0.960 192 R CB -0.542 29.775 30.300 0.028 0.000 0.858 192 R HN 0.519 nan 8.270 nan 0.000 0.439 193 A N 1.123 123.976 122.820 0.055 0.000 1.948 193 A HA -0.185 4.135 4.320 0.000 0.000 0.220 193 A C 2.336 179.974 177.584 0.090 0.000 1.177 193 A CA 1.931 54.009 52.037 0.069 0.000 0.636 193 A CB -0.586 18.436 19.000 0.036 0.000 0.815 193 A HN 0.443 nan 8.150 nan 0.000 0.449 194 A N -0.579 122.285 122.820 0.074 0.000 1.898 194 A HA 0.139 4.459 4.320 0.000 0.000 0.214 194 A C 2.134 179.897 177.584 0.298 0.000 1.183 194 A CA 1.207 53.321 52.037 0.128 0.000 0.622 194 A CB -0.495 18.535 19.000 0.049 0.000 0.824 194 A HN 0.448 nan 8.150 nan 0.000 0.444 195 L N 0.053 121.399 121.223 0.205 0.000 2.056 195 L HA -0.145 4.195 4.340 0.000 0.000 0.207 195 L C 2.937 179.967 176.870 0.266 0.000 1.078 195 L CA 1.797 56.747 54.840 0.183 0.000 0.749 195 L CB -0.958 41.190 42.059 0.148 0.000 0.901 195 L HN 0.657 nan 8.230 nan 0.000 0.433 196 T N -0.784 113.928 114.554 0.264 0.000 2.824 196 T HA -0.001 4.349 4.350 0.000 0.000 0.238 196 T C 0.445 175.350 174.700 0.341 0.000 1.067 196 T CA 0.594 62.857 62.100 0.272 0.000 1.286 196 T CB -0.051 68.928 68.868 0.184 0.000 0.980 196 T HN 0.311 nan 8.240 nan 0.000 0.414 197 K N 0.596 121.132 120.400 0.226 0.000 2.132 197 K HA 0.346 4.666 4.320 0.000 0.000 0.377 197 K C -1.694 174.995 176.600 0.148 0.000 1.694 197 K CA -0.570 55.804 56.287 0.145 0.000 1.105 197 K CB -0.380 32.162 32.500 0.069 0.000 1.396 197 K HN 0.316 nan 8.250 nan 0.000 0.463 198 N N 1.055 119.837 118.700 0.137 0.000 3.344 198 N HA 0.318 5.058 4.740 0.000 0.000 0.296 198 N C -1.706 173.898 175.510 0.158 0.000 1.571 198 N CA -0.672 52.468 53.050 0.150 0.000 0.844 198 N CB 1.005 39.571 38.487 0.131 0.000 1.718 198 N HN 0.379 nan 8.380 nan 0.000 0.589 199 Y N 0.774 121.099 120.300 0.042 0.000 2.341 199 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 199 Y C -0.488 175.418 175.900 0.011 0.000 1.014 199 Y CA -0.484 57.629 58.100 0.020 0.000 1.111 199 Y CB 1.155 39.629 38.460 0.022 0.000 1.194 199 Y HN 0.142 nan 8.280 nan 0.000 0.462 200 V N 9.240 128.961 119.914 -0.323 0.000 2.417 200 V HA 0.376 4.496 4.120 0.000 0.000 0.291 200 V C -2.045 173.947 176.094 -0.170 0.000 1.024 200 V CA -2.308 59.887 62.300 -0.174 0.000 0.861 200 V CB 1.791 33.512 31.823 -0.170 0.000 0.985 200 V HN 0.811 nan 8.190 nan 0.000 0.436 201 P HA -0.004 nan 4.420 nan 0.000 0.215 201 P C 0.258 177.544 177.300 -0.022 0.000 1.157 201 P CA 1.235 64.351 63.100 0.027 0.000 0.868 201 P CB 0.054 31.779 31.700 0.041 0.000 0.788 202 A N 0.198 122.992 122.820 -0.044 0.000 2.396 202 A HA 0.471 4.791 4.320 0.000 0.000 0.279 202 A C 0.565 178.090 177.584 -0.098 0.000 1.165 202 A CA -0.106 51.898 52.037 -0.054 0.000 0.824 202 A CB -0.654 18.320 19.000 -0.044 0.000 1.100 202 A HN 0.209 nan 8.150 nan 0.000 0.516 203 A N 4.287 127.050 122.820 -0.094 0.000 2.729 203 A HA 0.252 4.572 4.320 0.000 0.000 0.291 203 A C 0.307 177.810 177.584 -0.136 0.000 1.574 203 A CA 0.178 52.136 52.037 -0.132 0.000 1.194 203 A CB -0.619 18.328 19.000 -0.088 0.000 1.047 203 A HN 0.836 nan 8.150 nan 0.000 0.578 204 D N 0.837 121.130 120.400 -0.177 0.000 2.560 204 D HA 0.320 4.960 4.640 0.000 0.000 0.277 204 D C 0.001 176.154 176.300 -0.245 0.000 1.194 204 D CA -0.571 53.328 54.000 -0.168 0.000 1.092 204 D CB 0.570 41.288 40.800 -0.138 0.000 1.169 204 D HN 0.367 nan 8.370 nan 0.000 0.607 205 R N 0.089 120.430 120.500 -0.265 0.000 2.404 205 R HA 0.244 4.584 4.340 0.000 0.000 0.315 205 R C -0.613 175.288 176.300 -0.666 0.000 1.032 205 R CA 0.009 55.796 56.100 -0.521 0.000 0.992 205 R CB 0.259 30.323 30.300 -0.393 0.000 0.959 205 R HN 0.031 nan 8.270 nan 0.000 0.428 206 V N 6.169 125.611 119.914 -0.786 0.000 2.240 206 V HA 0.328 4.448 4.120 0.000 0.000 0.265 206 V C -0.462 175.253 176.094 -0.632 0.000 1.073 206 V CA -0.418 61.553 62.300 -0.549 0.000 0.857 206 V CB -0.672 30.931 31.823 -0.368 0.000 1.114 206 V HN 0.495 nan 8.190 nan 0.000 0.469 207 F N 2.790 122.613 119.950 -0.211 0.000 2.535 207 F HA 0.828 5.355 4.527 0.000 0.000 0.367 207 F C 0.281 175.726 175.800 -0.592 0.000 1.096 207 F CA -1.141 56.519 58.000 -0.567 0.000 1.088 207 F CB 0.819 39.532 39.000 -0.479 0.000 1.387 207 F HN 0.395 nan 8.300 nan 0.000 0.494 208 Y N -1.716 118.386 120.300 -0.330 0.000 3.159 208 Y HA 0.549 5.099 4.550 0.000 0.000 0.299 208 Y C 0.181 175.663 175.900 -0.697 0.000 1.666 208 Y CA -2.761 55.099 58.100 -0.400 0.000 1.049 208 Y CB -0.802 37.515 38.460 -0.239 0.000 1.413 208 Y HN 0.770 nan 8.280 nan 0.000 0.576 209 C N 1.773 120.919 119.300 -0.256 0.000 2.568 209 C HA 0.026 4.486 4.460 0.000 0.000 0.401 209 C C 0.319 175.211 174.990 -0.163 0.000 1.338 209 C CA -1.025 57.809 59.018 -0.307 0.000 1.721 209 C CB -0.971 26.332 27.740 -0.728 0.000 2.624 209 C HN 0.751 nan 8.230 nan 0.000 0.614 210 D N 3.740 124.198 120.400 0.096 0.000 2.520 210 D HA 0.183 4.823 4.640 0.000 0.000 0.243 210 D C -2.187 174.203 176.300 0.151 0.000 1.160 210 D CA -0.463 53.692 54.000 0.258 0.000 0.877 210 D CB -0.068 40.865 40.800 0.220 0.000 1.150 210 D HN 0.599 nan 8.370 nan 0.000 0.494 211 P HA 0.209 nan 4.420 nan 0.000 0.282 211 P C -0.446 176.934 177.300 0.133 0.000 1.259 211 P CA -0.396 62.779 63.100 0.125 0.000 0.826 211 P CB 1.132 32.897 31.700 0.108 0.000 1.064 212 D N 0.216 120.707 120.400 0.153 0.000 2.018 212 D HA -0.017 4.623 4.640 0.000 0.000 0.296 212 D C 1.443 177.825 176.300 0.137 0.000 1.100 212 D CA 0.558 54.657 54.000 0.164 0.000 0.986 212 D CB -0.683 40.234 40.800 0.194 0.000 1.127 212 D HN 0.371 nan 8.370 nan 0.000 0.421 213 S N -1.827 113.973 115.700 0.167 0.000 2.631 213 S HA 0.138 4.608 4.470 0.000 0.000 0.217 213 S C -0.324 174.302 174.600 0.044 0.000 0.958 213 S CA -0.110 58.155 58.200 0.108 0.000 0.920 213 S CB -0.399 62.883 63.200 0.136 0.000 0.776 213 S HN 0.310 nan 8.310 nan 0.000 0.517 214 Y N 0.478 120.812 120.300 0.056 0.000 2.562 214 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 214 Y C -0.374 175.559 175.900 0.054 0.000 1.045 214 Y CA -0.951 57.180 58.100 0.052 0.000 1.028 214 Y CB 2.118 40.610 38.460 0.053 0.000 1.297 214 Y HN -0.041 nan 8.280 nan 0.000 0.463 215 S N 2.311 118.135 115.700 0.206 0.000 2.399 215 S HA 0.587 5.057 4.470 0.000 0.000 0.301 215 S C -0.137 174.558 174.600 0.158 0.000 1.093 215 S CA -0.690 57.598 58.200 0.146 0.000 1.077 215 S CB 0.138 63.401 63.200 0.106 0.000 0.980 215 S HN 0.659 nan 8.310 nan 0.000 0.494 216 A N 4.055 126.943 122.820 0.113 0.000 2.388 216 A HA 0.483 4.803 4.320 0.000 0.000 0.257 216 A C 0.232 177.824 177.584 0.014 0.000 1.095 216 A CA -0.532 51.550 52.037 0.076 0.000 0.791 216 A CB -0.109 18.945 19.000 0.090 0.000 1.029 216 A HN 0.830 nan 8.150 nan 0.000 0.489 217 I N 2.017 122.591 120.570 0.006 0.000 2.533 217 I HA 0.027 4.197 4.170 0.000 0.000 0.284 217 I C 0.434 176.517 176.117 -0.057 0.000 1.109 217 I CA 0.022 61.295 61.300 -0.046 0.000 1.412 217 I CB 0.593 38.577 38.000 -0.026 0.000 1.396 217 I HN 0.597 nan 8.210 nan 0.000 0.543 218 L N 7.451 128.576 121.223 -0.163 0.000 2.565 218 L HA 0.353 4.693 4.340 0.000 0.000 0.275 218 L C 0.171 177.057 176.870 0.025 0.000 1.137 218 L CA 0.281 55.088 54.840 -0.055 0.000 0.915 218 L CB -0.201 41.702 42.059 -0.259 0.000 1.232 218 L HN 0.825 nan 8.230 nan 0.000 0.473 219 A N 4.513 127.397 122.820 0.107 0.000 2.486 219 A HA 0.804 5.124 4.320 0.000 0.000 0.300 219 A C -0.539 177.004 177.584 -0.068 0.000 1.048 219 A CA -0.327 51.709 52.037 -0.003 0.000 0.696 219 A CB 1.352 20.331 19.000 -0.035 0.000 1.278 219 A HN 0.818 nan 8.150 nan 0.000 0.405 220 A N 1.514 124.286 122.820 -0.081 0.000 2.450 220 A HA 0.553 4.873 4.320 0.000 0.000 0.255 220 A C -0.150 177.365 177.584 -0.116 0.000 1.096 220 A CA -0.115 51.851 52.037 -0.119 0.000 0.778 220 A CB -0.339 18.612 19.000 -0.082 0.000 1.031 220 A HN 0.843 nan 8.150 nan 0.000 0.494 221 L N 3.031 124.171 121.223 -0.137 0.000 2.426 221 L HA 0.090 4.430 4.340 0.000 0.000 0.271 221 L C 1.810 178.648 176.870 -0.054 0.000 1.169 221 L CA 0.135 54.922 54.840 -0.088 0.000 0.836 221 L CB 0.359 42.384 42.059 -0.058 0.000 1.112 221 L HN 0.871 nan 8.230 nan 0.000 0.465 222 M N 2.627 122.206 119.600 -0.035 0.000 2.099 222 M HA 0.047 4.527 4.480 0.000 0.000 0.262 222 M C -1.310 174.979 176.300 -0.018 0.000 1.067 222 M CA 0.965 56.250 55.300 -0.025 0.000 1.124 222 M CB -1.110 31.479 32.600 -0.018 0.000 1.353 222 M HN 0.405 nan 8.290 nan 0.000 0.410 223 P HA 0.217 nan 4.420 nan 0.000 0.287 223 P C -1.300 175.995 177.300 -0.008 0.000 1.281 223 P CA -0.113 62.984 63.100 -0.006 0.000 0.781 223 P CB 0.189 31.891 31.700 0.003 0.000 0.903 224 N N 2.315 121.008 118.700 -0.012 0.000 3.083 224 N HA 0.473 5.213 4.740 0.000 0.000 0.260 224 N C -0.641 174.866 175.510 -0.004 0.000 1.163 224 N CA -0.029 53.011 53.050 -0.016 0.000 1.060 224 N CB 0.468 38.942 38.487 -0.022 0.000 1.345 224 N HN 0.433 nan 8.380 nan 0.000 0.515 225 A N 0.161 122.983 122.820 0.002 0.000 2.577 225 A HA 0.761 5.081 4.320 0.000 0.000 0.297 225 A C -1.345 176.251 177.584 0.020 0.000 1.060 225 A CA -0.758 51.288 52.037 0.015 0.000 0.697 225 A CB 1.183 20.195 19.000 0.020 0.000 1.281 225 A HN 0.314 nan 8.150 nan 0.000 0.402 226 A N 2.054 124.891 122.820 0.027 0.000 2.285 226 A HA 0.758 5.078 4.320 0.000 0.000 0.310 226 A C -0.153 177.456 177.584 0.042 0.000 1.266 226 A CA -0.389 51.665 52.037 0.028 0.000 0.832 226 A CB 0.549 19.565 19.000 0.028 0.000 1.163 226 A HN 0.915 nan 8.150 nan 0.000 0.499 227 N N 0.463 119.197 118.700 0.056 0.000 2.829 227 N HA 0.176 4.916 4.740 0.000 0.000 0.198 227 N C 0.406 175.978 175.510 0.103 0.000 1.697 227 N CA -0.198 52.916 53.050 0.108 0.000 1.137 227 N CB -0.258 38.342 38.487 0.190 0.000 2.368 227 N HN 0.355 nan 8.380 nan 0.000 0.325 228 Y N 1.437 121.720 120.300 -0.028 0.000 2.574 228 Y HA 0.214 4.764 4.550 0.000 0.000 0.294 228 Y C 1.952 177.825 175.900 -0.044 0.000 1.142 228 Y CA 1.006 59.085 58.100 -0.035 0.000 1.314 228 Y CB -0.596 37.845 38.460 -0.031 0.000 0.991 228 Y HN 0.445 nan 8.280 nan 0.000 0.555 229 A N -0.257 122.613 122.820 0.083 0.000 2.121 229 A HA -0.024 4.296 4.320 0.000 0.000 0.218 229 A C 2.358 179.921 177.584 -0.035 0.000 1.154 229 A CA 1.283 53.325 52.037 0.007 0.000 0.679 229 A CB -0.800 18.182 19.000 -0.031 0.000 0.795 229 A HN 0.342 nan 8.150 nan 0.000 0.458 230 A N -0.775 122.021 122.820 -0.040 0.000 2.167 230 A HA 0.171 4.491 4.320 0.000 0.000 0.214 230 A C 1.936 179.466 177.584 -0.090 0.000 1.151 230 A CA 1.026 53.027 52.037 -0.061 0.000 0.735 230 A CB -0.283 18.688 19.000 -0.048 0.000 0.802 230 A HN 0.493 nan 8.150 nan 0.000 0.467 231 L N -0.946 120.224 121.223 -0.088 0.000 2.127 231 L HA 0.093 4.433 4.340 0.000 0.000 0.203 231 L C 2.074 178.895 176.870 -0.083 0.000 1.080 231 L CA 1.559 56.341 54.840 -0.096 0.000 0.768 231 L CB -0.430 41.571 42.059 -0.096 0.000 0.924 231 L HN 0.380 nan 8.230 nan 0.000 0.444 232 I N 0.363 120.898 120.570 -0.058 0.000 2.830 232 I HA -0.191 3.979 4.170 0.000 0.000 0.263 232 I C 1.810 177.867 176.117 -0.100 0.000 1.230 232 I CA 0.875 62.140 61.300 -0.058 0.000 1.480 232 I CB -0.168 37.817 38.000 -0.026 0.000 1.095 232 I HN 0.222 nan 8.210 nan 0.000 0.455 233 D N 1.076 121.393 120.400 -0.138 0.000 2.106 233 D HA -0.036 4.604 4.640 0.000 0.000 0.203 233 D C -0.676 175.391 176.300 -0.388 0.000 0.977 233 D CA 1.334 55.214 54.000 -0.201 0.000 0.844 233 D CB -1.797 38.903 40.800 -0.168 0.000 1.002 233 D HN 0.248 nan 8.370 nan 0.000 0.461 234 P HA 0.019 nan 4.420 nan 0.000 0.245 234 P C 0.956 178.072 177.300 -0.307 0.000 1.212 234 P CA 0.646 63.324 63.100 -0.704 0.000 0.774 234 P CB 0.127 31.457 31.700 -0.616 0.000 0.999 235 E N 0.766 120.845 120.200 -0.201 0.000 2.086 235 E HA -0.168 4.182 4.350 0.000 0.000 0.190 235 E C 1.827 178.376 176.600 -0.086 0.000 0.975 235 E CA 0.840 57.175 56.400 -0.108 0.000 0.813 235 E CB 0.007 29.662 29.700 -0.076 0.000 0.768 235 E HN -0.105 nan 8.360 nan 0.000 0.457 236 K N 0.455 120.794 120.400 -0.101 0.000 2.209 236 K HA -0.045 4.275 4.320 0.000 0.000 0.204 236 K C 1.139 177.706 176.600 -0.056 0.000 1.048 236 K CA 1.168 57.417 56.287 -0.063 0.000 0.940 236 K CB -0.321 32.146 32.500 -0.056 0.000 0.729 236 K HN 0.123 nan 8.250 nan 0.000 0.451 237 G N -0.255 108.467 108.800 -0.130 0.000 3.401 237 G HA2 0.067 4.027 3.960 0.000 0.000 0.251 237 G HA3 0.067 4.027 3.960 0.000 0.000 0.251 237 G C 0.227 175.130 174.900 0.004 0.000 0.960 237 G CA 0.123 45.188 45.100 -0.057 0.000 1.900 237 G HN 0.264 nan 8.290 nan 0.000 0.645 238 S N -0.198 115.507 115.700 0.009 0.000 2.820 238 S HA 0.100 4.570 4.470 0.000 0.000 0.265 238 S C 1.774 176.388 174.600 0.024 0.000 1.043 238 S CA 0.138 58.349 58.200 0.018 0.000 1.245 238 S CB -0.027 63.172 63.200 -0.001 0.000 1.187 238 S HN 0.432 nan 8.310 nan 0.000 0.673 239 I N 0.867 121.453 120.570 0.027 0.000 2.265 239 I HA 0.117 4.287 4.170 0.000 0.000 0.225 239 I C 2.389 178.526 176.117 0.033 0.000 1.061 239 I CA 0.483 61.799 61.300 0.027 0.000 1.357 239 I CB -0.728 37.288 38.000 0.027 0.000 1.150 239 I HN -0.009 nan 8.210 nan 0.000 0.402 240 R N 1.162 121.686 120.500 0.041 0.000 2.052 240 R HA 0.113 4.453 4.340 0.000 0.000 0.226 240 R C 0.518 176.852 176.300 0.056 0.000 1.145 240 R CA 0.427 56.552 56.100 0.042 0.000 0.952 240 R CB -0.989 29.336 30.300 0.043 0.000 0.847 240 R HN 0.490 nan 8.270 nan 0.000 0.431 241 N N 2.206 120.952 118.700 0.077 0.000 1.920 241 N HA -0.110 4.630 4.740 0.000 0.000 0.307 241 N C -0.526 175.061 175.510 0.129 0.000 1.305 241 N CA 0.243 53.367 53.050 0.123 0.000 0.800 241 N CB 0.538 39.130 38.487 0.174 0.000 1.035 241 N HN -0.050 nan 8.380 nan 0.000 0.498 242 V N 4.202 124.190 119.914 0.123 0.000 2.546 242 V HA 0.106 4.226 4.120 0.000 0.000 0.284 242 V C 1.236 177.455 176.094 0.209 0.000 1.050 242 V CA -0.532 61.835 62.300 0.112 0.000 0.981 242 V CB 1.282 33.136 31.823 0.051 0.000 0.990 242 V HN 0.616 nan 8.190 nan 0.000 0.474 243 M N 2.918 122.646 119.600 0.214 0.000 1.945 243 M HA 0.536 5.016 4.480 0.000 0.000 0.152 243 M C 1.222 177.667 176.300 0.241 0.000 0.973 243 M CA 0.766 56.276 55.300 0.349 0.000 1.245 243 M CB -0.541 32.179 32.600 0.201 0.000 0.863 243 M HN 0.862 nan 8.290 nan 0.000 0.617 244 G N 0.353 109.274 108.800 0.202 0.000 2.198 244 G HA2 -0.206 3.754 3.960 0.000 0.000 0.257 244 G HA3 -0.206 3.754 3.960 0.000 0.000 0.257 244 G C -0.351 174.601 174.900 0.087 0.000 1.042 244 G CA -0.078 45.083 45.100 0.101 0.000 0.791 244 G HN 0.494 nan 8.290 nan 0.000 0.502 245 F N -0.081 119.874 119.950 0.008 0.000 2.266 245 F HA 0.591 5.118 4.527 -0.000 0.000 0.287 245 F C 1.101 176.910 175.800 0.014 0.000 1.255 245 F CA 0.464 58.471 58.000 0.011 0.000 1.201 245 F CB 0.655 39.664 39.000 0.016 0.000 1.450 245 F HN 0.109 nan 8.300 nan 0.000 0.510 246 E N 0.079 120.428 120.200 0.249 0.000 2.551 246 E HA 0.303 4.653 4.350 0.000 0.000 0.321 246 E C -1.739 174.963 176.600 0.171 0.000 0.975 246 E CA -0.183 56.307 56.400 0.149 0.000 0.784 246 E CB 0.840 30.579 29.700 0.066 0.000 1.493 246 E HN 0.213 nan 8.360 nan 0.000 0.385 247 V N 4.025 124.031 119.914 0.153 0.000 2.446 247 V HA 0.122 4.242 4.120 0.000 0.000 0.276 247 V C 0.321 176.483 176.094 0.113 0.000 1.030 247 V CA -0.311 62.064 62.300 0.126 0.000 1.033 247 V CB 1.109 32.980 31.823 0.080 0.000 0.993 247 V HN 0.526 nan 8.190 nan 0.000 0.477 248 V N 6.502 126.494 119.914 0.130 0.000 2.432 248 V HA 0.478 4.598 4.120 0.000 0.000 0.271 248 V C 0.018 176.190 176.094 0.130 0.000 1.046 248 V CA 0.147 62.526 62.300 0.130 0.000 0.945 248 V CB 1.263 33.178 31.823 0.153 0.000 0.992 248 V HN 1.032 nan 8.190 nan 0.000 0.471 249 E N 4.129 124.396 120.200 0.111 0.000 2.340 249 E HA 0.540 4.890 4.350 0.000 0.000 0.273 249 E C -1.450 175.214 176.600 0.107 0.000 0.891 249 E CA -0.817 55.645 56.400 0.103 0.000 0.757 249 E CB 2.514 32.262 29.700 0.080 0.000 1.231 249 E HN 0.566 nan 8.360 nan 0.000 0.439 250 V N 4.528 124.514 119.914 0.120 0.000 2.583 250 V HA 0.106 4.226 4.120 0.000 0.000 0.287 250 V C -1.662 174.506 176.094 0.123 0.000 1.051 250 V CA -1.187 61.204 62.300 0.152 0.000 1.010 250 V CB 0.869 32.816 31.823 0.207 0.000 0.988 250 V HN 0.743 nan 8.190 nan 0.000 0.478 251 P HA -0.217 nan 4.420 nan 0.000 0.219 251 P C 1.075 178.313 177.300 -0.103 0.000 1.151 251 P CA 1.772 64.837 63.100 -0.059 0.000 0.850 251 P CB 0.073 31.674 31.700 -0.165 0.000 0.784 252 H N -1.567 117.524 119.070 0.034 0.000 2.333 252 H HA 0.011 4.567 4.556 0.000 0.000 0.302 252 H C 1.968 177.312 175.328 0.027 0.000 1.075 252 H CA 0.988 57.053 56.048 0.028 0.000 1.348 252 H CB -1.103 28.673 29.762 0.024 0.000 1.393 252 H HN 0.071 nan 8.280 nan 0.000 0.509 253 L N -0.064 121.258 121.223 0.164 0.000 2.217 253 L HA -0.102 4.238 4.340 0.000 0.000 0.211 253 L C 2.022 178.934 176.870 0.070 0.000 1.107 253 L CA 1.225 56.123 54.840 0.096 0.000 0.783 253 L CB -0.379 41.728 42.059 0.081 0.000 0.919 253 L HN 0.329 nan 8.230 nan 0.000 0.442 254 T N -0.224 114.369 114.554 0.064 0.000 2.857 254 T HA -0.052 4.298 4.350 0.000 0.000 0.266 254 T C 2.045 176.770 174.700 0.041 0.000 1.048 254 T CA 1.123 63.252 62.100 0.049 0.000 1.139 254 T CB -0.110 68.784 68.868 0.043 0.000 0.874 254 T HN 0.413 nan 8.240 nan 0.000 0.455 255 A N 1.334 124.173 122.820 0.033 0.000 1.970 255 A HA 0.304 4.624 4.320 0.000 0.000 0.216 255 A C 2.559 180.166 177.584 0.038 0.000 1.170 255 A CA 1.375 53.428 52.037 0.028 0.000 0.645 255 A CB -1.079 17.927 19.000 0.011 0.000 0.816 255 A HN 0.494 nan 8.150 nan 0.000 0.447 256 G N -0.512 108.318 108.800 0.050 0.000 2.403 256 G HA2 0.115 4.075 3.960 0.000 0.000 0.216 256 G HA3 0.115 4.075 3.960 0.000 0.000 0.216 256 G C 1.443 176.369 174.900 0.042 0.000 1.154 256 G CA 1.067 46.196 45.100 0.048 0.000 0.784 256 G HN 0.630 nan 8.290 nan 0.000 0.538 257 G N 0.872 109.698 108.800 0.043 0.000 2.448 257 G HA2 0.139 4.099 3.960 0.000 0.000 0.218 257 G HA3 0.139 4.099 3.960 0.000 0.000 0.218 257 G C 1.926 176.845 174.900 0.033 0.000 1.135 257 G CA 1.336 46.459 45.100 0.038 0.000 0.784 257 G HN 0.577 nan 8.290 nan 0.000 0.543 258 A N 0.901 123.741 122.820 0.034 0.000 1.930 258 A HA 0.222 4.542 4.320 0.000 0.000 0.217 258 A C 2.658 180.257 177.584 0.025 0.000 1.175 258 A CA 1.871 53.926 52.037 0.030 0.000 0.627 258 A CB -0.864 18.156 19.000 0.033 0.000 0.815 258 A HN 0.439 nan 8.150 nan 0.000 0.443 259 G N -1.236 107.581 108.800 0.027 0.000 2.422 259 G HA2 0.030 3.990 3.960 0.000 0.000 0.218 259 G HA3 0.030 3.990 3.960 0.000 0.000 0.218 259 G C 1.075 175.990 174.900 0.025 0.000 1.140 259 G CA 1.338 46.453 45.100 0.025 0.000 0.775 259 G HN 0.517 nan 8.290 nan 0.000 0.545 260 T N 0.324 114.897 114.554 0.032 0.000 2.754 260 T HA 0.504 4.854 4.350 0.000 0.000 0.286 260 T C 0.622 175.346 174.700 0.039 0.000 0.997 260 T CA -0.016 62.107 62.100 0.038 0.000 0.982 260 T CB 0.637 69.535 68.868 0.051 0.000 1.027 260 T HN 0.368 nan 8.240 nan 0.000 0.529 261 A N 3.553 126.401 122.820 0.047 0.000 2.522 261 A HA 0.478 4.798 4.320 0.000 0.000 0.256 261 A C 0.699 178.317 177.584 0.056 0.000 1.086 261 A CA -0.002 52.063 52.037 0.047 0.000 0.763 261 A CB -0.072 18.956 19.000 0.047 0.000 1.024 261 A HN 0.763 nan 8.150 nan 0.000 0.502 262 R N 1.009 121.528 120.500 0.031 0.000 3.379 262 R HA 0.322 4.662 4.340 0.000 0.000 0.189 262 R C 1.144 177.449 176.300 0.007 0.000 1.353 262 R CA -0.558 55.551 56.100 0.015 0.000 0.804 262 R CB -0.423 29.875 30.300 -0.002 0.000 1.496 262 R HN 0.769 nan 8.270 nan 0.000 0.465 263 E N 0.882 121.077 120.200 -0.008 0.000 2.028 263 E HA -0.018 4.332 4.350 0.000 0.000 0.190 263 E C 0.628 177.220 176.600 -0.013 0.000 0.984 263 E CA 1.260 57.654 56.400 -0.011 0.000 0.800 263 E CB -0.312 29.376 29.700 -0.019 0.000 0.758 263 E HN 0.523 nan 8.360 nan 0.000 0.448 264 G N -0.909 107.879 108.800 -0.020 0.000 2.613 264 G HA2 0.148 4.108 3.960 0.000 0.000 0.303 264 G HA3 0.148 4.108 3.960 0.000 0.000 0.303 264 G C 0.576 175.470 174.900 -0.010 0.000 1.312 264 G CA 0.292 45.380 45.100 -0.021 0.000 1.036 264 G HN 0.175 nan 8.290 nan 0.000 0.513 265 T N -1.312 113.236 114.554 -0.009 0.000 3.035 265 T HA 0.075 4.425 4.350 0.000 0.000 0.268 265 T C 1.344 176.044 174.700 0.001 0.000 1.109 265 T CA 1.808 63.907 62.100 -0.002 0.000 1.119 265 T CB -0.551 68.316 68.868 -0.001 0.000 0.900 265 T HN 0.805 nan 8.240 nan 0.000 0.503 266 T N -2.166 112.385 114.554 -0.006 0.000 2.841 266 T HA 0.681 5.031 4.350 0.000 0.000 0.276 266 T C 0.482 175.180 174.700 -0.003 0.000 1.003 266 T CA -0.110 61.989 62.100 -0.001 0.000 0.995 266 T CB 1.217 70.084 68.868 -0.003 0.000 1.260 266 T HN 0.699 nan 8.240 nan 0.000 0.581 267 G N 0.235 109.042 108.800 0.012 0.000 2.716 267 G HA2 0.033 3.993 3.960 0.000 0.000 0.686 267 G HA3 0.033 3.993 3.960 0.000 0.000 0.686 267 G C -0.475 174.448 174.900 0.039 0.000 1.337 267 G CA -0.504 44.612 45.100 0.028 0.000 0.829 267 G HN 0.809 nan 8.290 nan 0.000 0.599 268 Q N 0.467 120.311 119.800 0.074 0.000 2.442 268 Q HA 0.294 4.634 4.340 0.000 0.000 0.175 268 Q C 2.310 178.310 176.000 0.000 0.000 1.096 268 Q CA 0.247 56.079 55.803 0.048 0.000 1.009 268 Q CB -0.042 28.744 28.738 0.080 0.000 2.678 268 Q HN 0.679 nan 8.270 nan 0.000 0.509 269 K N 0.021 120.386 120.400 -0.058 0.000 2.097 269 K HA -0.078 4.242 4.320 0.000 0.000 0.206 269 K C 0.421 176.892 176.600 -0.216 0.000 1.049 269 K CA 0.994 57.174 56.287 -0.177 0.000 0.933 269 K CB -0.044 32.301 32.500 -0.259 0.000 0.717 269 K HN 0.328 nan 8.250 nan 0.000 0.442 270 H N 0.452 119.553 119.070 0.053 0.000 2.552 270 H HA 0.094 4.650 4.556 0.000 0.000 0.311 270 H C -0.448 174.968 175.328 0.145 0.000 1.071 270 H CA -0.751 55.371 56.048 0.122 0.000 1.307 270 H CB 0.965 30.845 29.762 0.196 0.000 1.416 270 H HN -0.147 nan 8.280 nan 0.000 0.464 271 V N 2.853 122.852 119.914 0.141 0.000 2.356 271 V HA 0.147 4.267 4.120 0.000 0.000 0.244 271 V C -0.253 175.707 176.094 -0.224 0.000 1.120 271 V CA 0.268 62.548 62.300 -0.034 0.000 1.181 271 V CB -1.928 29.826 31.823 -0.116 0.000 1.244 271 V HN 0.347 nan 8.190 nan 0.000 0.487 272 F N 3.396 123.374 119.950 0.046 0.000 2.619 272 F HA 0.666 5.193 4.527 -0.000 0.000 0.308 272 F C -2.403 173.412 175.800 0.024 0.000 1.097 272 F CA -2.295 55.724 58.000 0.032 0.000 0.953 272 F CB 2.440 41.461 39.000 0.034 0.000 1.287 272 F HN 0.245 nan 8.300 nan 0.000 0.446 273 P HA 0.250 nan 4.420 nan 0.000 0.270 273 P C -0.898 176.473 177.300 0.118 0.000 1.223 273 P CA -0.234 62.945 63.100 0.131 0.000 0.785 273 P CB 0.495 32.260 31.700 0.109 0.000 0.923 274 A N 2.216 125.077 122.820 0.068 0.000 2.406 274 A HA 0.195 4.515 4.320 0.000 0.000 0.243 274 A C 0.599 178.200 177.584 0.029 0.000 1.082 274 A CA -0.070 51.994 52.037 0.045 0.000 0.786 274 A CB -0.792 18.219 19.000 0.019 0.000 1.029 274 A HN 0.702 nan 8.150 nan 0.000 0.495 275 N N -0.806 117.905 118.700 0.018 0.000 2.714 275 N HA -0.163 4.577 4.740 0.000 0.000 0.250 275 N C 0.211 175.722 175.510 0.002 0.000 1.117 275 N CA 1.918 54.972 53.050 0.007 0.000 0.719 275 N CB -1.128 37.357 38.487 -0.003 0.000 1.081 275 N HN 0.799 nan 8.380 nan 0.000 0.557 276 K N -0.784 119.615 120.400 -0.002 0.000 3.705 276 K HA 0.529 4.849 4.320 0.000 0.000 0.259 276 K C 1.087 177.635 176.600 -0.086 0.000 0.995 276 K CA -0.054 56.214 56.287 -0.032 0.000 1.722 276 K CB -0.035 32.458 32.500 -0.010 0.000 3.149 276 K HN 0.040 nan 8.250 nan 0.000 0.897 277 G N 2.423 111.108 108.800 -0.191 0.000 3.209 277 G HA2 0.136 4.096 3.960 0.000 0.000 0.274 277 G HA3 0.136 4.096 3.960 0.000 0.000 0.274 277 G C -0.826 173.932 174.900 -0.235 0.000 0.850 277 G CA -0.064 44.883 45.100 -0.254 0.000 1.907 277 G HN 0.261 nan 8.290 nan 0.000 0.591 278 E N 0.454 120.596 120.200 -0.096 0.000 2.384 278 E HA 0.478 4.828 4.350 0.000 0.000 0.266 278 E C 0.638 177.248 176.600 0.016 0.000 1.012 278 E CA 0.296 56.687 56.400 -0.014 0.000 0.901 278 E CB 1.299 31.012 29.700 0.021 0.000 0.967 278 E HN 0.368 nan 8.360 nan 0.000 0.435 279 G N 2.467 111.339 108.800 0.119 0.000 2.739 279 G HA2 0.260 4.220 3.960 0.000 0.000 0.292 279 G HA3 0.260 4.220 3.960 0.000 0.000 0.292 279 G C -0.801 174.294 174.900 0.326 0.000 1.444 279 G CA -0.894 44.372 45.100 0.277 0.000 1.144 279 G HN 0.517 nan 8.290 nan 0.000 0.550 280 N N 0.175 118.980 118.700 0.174 0.000 2.495 280 N HA 0.402 5.142 4.740 0.000 0.000 0.294 280 N C 0.607 176.034 175.510 -0.139 0.000 1.276 280 N CA -0.377 52.676 53.050 0.005 0.000 0.973 280 N CB 0.647 39.137 38.487 0.006 0.000 1.143 280 N HN 0.567 nan 8.380 nan 0.000 0.589 281 V N -1.997 117.801 119.914 -0.193 0.000 2.788 281 V HA -0.014 4.106 4.120 0.000 0.000 0.307 281 V C 1.513 177.561 176.094 -0.077 0.000 1.069 281 V CA 0.011 62.180 62.300 -0.218 0.000 1.173 281 V CB -0.680 31.026 31.823 -0.195 0.000 0.925 281 V HN 1.074 nan 8.190 nan 0.000 0.492 282 K N 0.840 121.220 120.400 -0.033 0.000 3.776 282 K HA -0.278 4.042 4.320 0.000 0.000 0.312 282 K C 0.152 176.831 176.600 0.132 0.000 0.804 282 K CA 1.855 58.178 56.287 0.059 0.000 1.326 282 K CB -1.594 30.916 32.500 0.018 0.000 1.475 282 K HN 0.876 nan 8.250 nan 0.000 0.460 283 V N 0.159 120.162 119.914 0.148 0.000 3.160 283 V HA 0.698 4.818 4.120 0.000 0.000 0.310 283 V C -0.919 175.274 176.094 0.166 0.000 1.181 283 V CA -0.427 61.962 62.300 0.148 0.000 1.047 283 V CB 2.059 33.965 31.823 0.137 0.000 1.068 283 V HN 0.493 nan 8.190 nan 0.000 0.441 284 A N 2.846 125.730 122.820 0.106 0.000 2.407 284 A HA 0.496 4.816 4.320 0.000 0.000 0.248 284 A C -0.087 177.549 177.584 0.086 0.000 1.082 284 A CA 0.099 52.181 52.037 0.076 0.000 0.785 284 A CB 0.190 19.200 19.000 0.017 0.000 1.020 284 A HN 0.767 nan 8.150 nan 0.000 0.489 285 K N 0.547 120.996 120.400 0.081 0.000 2.123 285 K HA 0.383 4.703 4.320 0.000 0.000 0.248 285 K C -1.401 175.233 176.600 0.057 0.000 0.969 285 K CA -0.484 55.848 56.287 0.076 0.000 0.882 285 K CB 1.005 33.552 32.500 0.079 0.000 1.080 285 K HN 0.753 nan 8.250 nan 0.000 0.441 286 D N 1.195 121.634 120.400 0.065 0.000 2.408 286 D HA 0.260 4.900 4.640 0.000 0.000 0.243 286 D C -1.349 174.991 176.300 0.066 0.000 1.075 286 D CA -0.531 53.504 54.000 0.059 0.000 0.832 286 D CB 0.805 41.644 40.800 0.066 0.000 1.162 286 D HN 0.278 nan 8.370 nan 0.000 0.515 287 N N 2.753 121.486 118.700 0.053 0.000 2.546 287 N HA 0.324 5.064 4.740 0.000 0.000 0.238 287 N C -1.242 174.303 175.510 0.058 0.000 0.984 287 N CA -0.412 52.671 53.050 0.055 0.000 0.935 287 N CB 1.437 39.946 38.487 0.037 0.000 1.122 287 N HN 0.212 nan 8.380 nan 0.000 0.510 288 V N 0.491 120.453 119.914 0.079 0.000 2.577 288 V HA 0.517 4.637 4.120 0.000 0.000 0.303 288 V C 0.321 176.480 176.094 0.109 0.000 1.042 288 V CA -1.042 61.310 62.300 0.087 0.000 0.872 288 V CB 2.065 33.945 31.823 0.095 0.000 0.998 288 V HN 0.361 nan 8.190 nan 0.000 0.423 289 I N 4.300 124.933 120.570 0.105 0.000 2.754 289 I HA 0.444 4.614 4.170 0.000 0.000 0.285 289 I C 1.344 177.550 176.117 0.147 0.000 1.166 289 I CA 2.099 63.486 61.300 0.145 0.000 1.417 289 I CB 1.044 39.125 38.000 0.135 0.000 1.382 289 I HN 1.298 nan 8.210 nan 0.000 0.588 290 G N 5.677 114.573 108.800 0.160 0.000 2.198 290 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 290 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 290 G C -0.278 174.705 174.900 0.139 0.000 1.025 290 G CA 0.486 45.660 45.100 0.122 0.000 0.769 290 G HN 0.496 nan 8.290 nan 0.000 0.507 291 L N -1.776 119.543 121.223 0.160 0.000 2.793 291 L HA 0.890 5.230 4.340 0.000 0.000 0.242 291 L C 0.702 177.727 176.870 0.258 0.000 1.315 291 L CA -1.167 53.798 54.840 0.209 0.000 1.263 291 L CB 0.234 42.416 42.059 0.204 0.000 2.076 291 L HN 0.050 nan 8.230 nan 0.000 0.575 292 F N 0.952 120.960 119.950 0.098 0.000 2.399 292 F HA 0.370 4.897 4.527 -0.000 0.000 0.342 292 F C 0.145 176.007 175.800 0.105 0.000 1.106 292 F CA -0.341 57.717 58.000 0.096 0.000 1.196 292 F CB 0.728 39.796 39.000 0.113 0.000 1.163 292 F HN 0.140 nan 8.300 nan 0.000 0.547 293 M N 6.273 125.687 119.600 -0.309 0.000 2.808 293 M HA 0.244 4.724 4.480 0.000 0.000 0.225 293 M C -1.262 174.937 176.300 -0.169 0.000 1.103 293 M CA -0.143 55.056 55.300 -0.167 0.000 0.982 293 M CB 0.295 32.808 32.600 -0.145 0.000 1.314 293 M HN 0.619 nan 8.290 nan 0.000 0.505 294 H N -0.696 118.285 119.070 -0.149 0.000 2.960 294 H HA 0.564 5.120 4.556 0.000 0.000 0.323 294 H C -0.939 174.441 175.328 0.085 0.000 1.326 294 H CA -0.786 55.231 56.048 -0.051 0.000 1.124 294 H CB 1.421 31.151 29.762 -0.052 0.000 1.853 294 H HN 0.296 nan 8.280 nan 0.000 0.536 295 R N 0.711 120.742 120.500 -0.781 0.000 2.583 295 R HA 0.200 4.540 4.340 0.000 0.000 0.274 295 R C -0.163 176.064 176.300 -0.123 0.000 0.998 295 R CA 0.348 56.177 56.100 -0.452 0.000 1.081 295 R CB 0.028 29.989 30.300 -0.565 0.000 0.940 295 R HN 0.505 nan 8.270 nan 0.000 0.413 296 S N 1.710 117.404 115.700 -0.010 0.000 2.572 296 S HA 0.304 4.774 4.470 0.000 0.000 0.279 296 S C 0.239 174.912 174.600 0.121 0.000 1.341 296 S CA -0.290 57.968 58.200 0.097 0.000 1.043 296 S CB 0.959 64.219 63.200 0.099 0.000 0.887 296 S HN 0.701 nan 8.310 nan 0.000 0.516 297 A N 2.601 125.533 122.820 0.186 0.000 2.425 297 A HA 0.407 4.727 4.320 0.000 0.000 0.242 297 A C 0.345 178.071 177.584 0.236 0.000 1.077 297 A CA -0.410 51.743 52.037 0.194 0.000 0.781 297 A CB 0.210 19.323 19.000 0.187 0.000 1.020 297 A HN 0.657 nan 8.150 nan 0.000 0.494 298 V N 1.350 121.385 119.914 0.203 0.000 2.881 298 V HA 0.561 4.681 4.120 0.000 0.000 0.303 298 V C 0.896 177.155 176.094 0.276 0.000 1.070 298 V CA 1.257 63.696 62.300 0.231 0.000 1.074 298 V CB 0.748 32.664 31.823 0.155 0.000 1.012 298 V HN 2.376 nan 8.190 nan 0.000 0.482 299 G N 3.987 113.014 108.800 0.378 0.000 2.767 299 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 299 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 299 G C -0.276 174.559 174.900 -0.108 0.000 1.213 299 G CA -0.308 44.908 45.100 0.193 0.000 0.803 299 G HN 1.112 nan 8.290 nan 0.000 0.603 300 T N 0.888 115.167 114.554 -0.458 0.000 3.332 300 T HA 0.398 4.748 4.350 0.000 0.000 0.367 300 T C 2.226 176.664 174.700 -0.437 0.000 1.244 300 T CA 0.233 61.790 62.100 -0.905 0.000 0.977 300 T CB 0.136 68.554 68.868 -0.750 0.000 1.784 300 T HN 1.015 nan 8.240 nan 0.000 0.553 301 V N 2.334 122.027 119.914 -0.369 0.000 2.282 301 V HA -0.269 3.851 4.120 0.000 0.000 0.249 301 V C 2.697 178.668 176.094 -0.205 0.000 1.057 301 V CA 2.393 64.547 62.300 -0.243 0.000 1.032 301 V CB -1.148 30.549 31.823 -0.210 0.000 0.645 301 V HN 0.835 nan 8.190 nan 0.000 0.447 302 K N 0.160 120.447 120.400 -0.187 0.000 2.103 302 K HA -0.207 4.113 4.320 0.000 0.000 0.207 302 K C 2.100 178.616 176.600 -0.140 0.000 1.048 302 K CA 1.896 58.090 56.287 -0.155 0.000 0.930 302 K CB -0.444 31.985 32.500 -0.120 0.000 0.716 302 K HN 0.393 nan 8.250 nan 0.000 0.444 303 L N 1.188 122.339 121.223 -0.120 0.000 2.168 303 L HA 0.099 4.439 4.340 0.000 0.000 0.203 303 L C 2.134 178.964 176.870 -0.067 0.000 1.078 303 L CA 1.079 55.875 54.840 -0.073 0.000 0.780 303 L CB -0.330 41.711 42.059 -0.030 0.000 0.939 303 L HN 0.079 nan 8.230 nan 0.000 0.451 304 R N -0.219 120.233 120.500 -0.079 0.000 2.124 304 R HA 0.004 4.344 4.340 0.000 0.000 0.215 304 R C -0.243 175.996 176.300 -0.101 0.000 1.145 304 R CA 1.204 57.282 56.100 -0.037 0.000 0.898 304 R CB -0.442 29.844 30.300 -0.024 0.000 0.790 304 R HN 0.257 nan 8.270 nan 0.000 0.458 305 D N -0.037 120.248 120.400 -0.192 0.000 2.256 305 D HA 0.383 5.023 4.640 0.000 0.000 0.246 305 D C -1.181 174.904 176.300 -0.358 0.000 1.042 305 D CA -0.384 53.387 54.000 -0.381 0.000 0.841 305 D CB 2.062 42.605 40.800 -0.429 0.000 1.223 305 D HN -0.013 nan 8.370 nan 0.000 0.470 306 L N 0.943 121.918 121.223 -0.414 0.000 2.401 306 L HA 0.746 5.086 4.340 0.000 0.000 0.266 306 L C -1.337 175.330 176.870 -0.338 0.000 0.991 306 L CA -0.642 53.984 54.840 -0.358 0.000 0.818 306 L CB 1.868 43.705 42.059 -0.368 0.000 1.321 306 L HN 0.486 nan 8.230 nan 0.000 0.413 307 A N 5.787 128.435 122.820 -0.286 0.000 2.360 307 A HA 0.578 4.898 4.320 0.000 0.000 0.309 307 A C -1.008 176.507 177.584 -0.116 0.000 1.311 307 A CA -0.599 51.332 52.037 -0.178 0.000 0.805 307 A CB 0.501 19.412 19.000 -0.148 0.000 1.144 307 A HN 0.573 nan 8.150 nan 0.000 0.486 308 L N 1.435 122.602 121.223 -0.092 0.000 2.313 308 L HA 0.663 5.003 4.340 0.000 0.000 0.282 308 L C -0.102 176.739 176.870 -0.048 0.000 1.092 308 L CA -0.111 54.695 54.840 -0.058 0.000 0.831 308 L CB -0.177 41.849 42.059 -0.055 0.000 1.159 308 L HN 0.790 nan 8.230 nan 0.000 0.442 309 E N 3.195 123.368 120.200 -0.045 0.000 2.191 309 E HA 0.451 4.801 4.350 0.000 0.000 0.263 309 E C 0.149 176.566 176.600 -0.305 0.000 0.881 309 E CA -0.843 55.500 56.400 -0.095 0.000 0.757 309 E CB 2.414 32.131 29.700 0.028 0.000 1.147 309 E HN 0.704 nan 8.360 nan 0.000 0.414 310 R N 2.975 123.170 120.500 -0.509 0.000 2.075 310 R HA 0.239 4.579 4.340 0.000 0.000 0.220 310 R C 0.183 176.271 176.300 -0.353 0.000 1.118 310 R CA 1.385 56.935 56.100 -0.916 0.000 0.986 310 R CB 0.204 30.042 30.300 -0.770 0.000 0.884 310 R HN 0.644 nan 8.270 nan 0.000 0.439 311 A N -0.426 122.271 122.820 -0.205 0.000 3.201 311 A HA 0.543 4.863 4.320 0.000 0.000 0.303 311 A C -1.316 176.212 177.584 -0.094 0.000 1.173 311 A CA -0.845 51.132 52.037 -0.100 0.000 0.621 311 A CB 0.659 19.618 19.000 -0.068 0.000 1.468 311 A HN 0.366 nan 8.150 nan 0.000 0.632 312 R N -0.347 120.107 120.500 -0.077 0.000 3.121 312 R HA 0.699 5.039 4.340 0.000 0.000 0.242 312 R C -0.024 176.237 176.300 -0.065 0.000 1.402 312 R CA -0.774 55.274 56.100 -0.087 0.000 1.042 312 R CB 0.179 30.415 30.300 -0.105 0.000 1.410 312 R HN 0.647 nan 8.270 nan 0.000 0.494 313 R N 0.755 121.218 120.500 -0.062 0.000 2.483 313 R HA 0.177 4.517 4.340 0.000 0.000 0.329 313 R C -1.075 175.211 176.300 -0.023 0.000 0.961 313 R CA 0.603 56.678 56.100 -0.042 0.000 1.041 313 R CB -0.326 29.949 30.300 -0.041 0.000 0.930 313 R HN 0.648 nan 8.270 nan 0.000 0.413 314 A N 4.869 127.683 122.820 -0.010 0.000 2.292 314 A HA 0.249 4.569 4.320 0.000 0.000 0.319 314 A C -0.398 177.213 177.584 0.044 0.000 1.206 314 A CA -0.914 51.131 52.037 0.013 0.000 0.835 314 A CB 0.545 19.552 19.000 0.013 0.000 1.164 314 A HN 0.932 nan 8.150 nan 0.000 0.505 315 N N 0.413 119.146 118.700 0.054 0.000 2.499 315 N HA 0.534 5.274 4.740 0.000 0.000 0.281 315 N C -1.075 174.530 175.510 0.160 0.000 1.098 315 N CA -0.226 52.869 53.050 0.075 0.000 0.979 315 N CB 1.013 39.518 38.487 0.030 0.000 1.121 315 N HN 0.435 nan 8.380 nan 0.000 0.466 316 F N 0.933 120.874 119.950 -0.015 0.000 2.617 316 F HA 0.306 4.833 4.527 -0.000 0.000 0.325 316 F C -1.005 174.788 175.800 -0.012 0.000 1.179 316 F CA -0.647 57.346 58.000 -0.011 0.000 0.965 316 F CB 1.817 40.812 39.000 -0.009 0.000 1.232 316 F HN 0.613 nan 8.300 nan 0.000 0.461 317 Q N 4.776 124.216 119.800 -0.601 0.000 2.290 317 Q HA 0.780 5.120 4.340 0.000 0.000 0.259 317 Q C -1.436 174.119 176.000 -0.742 0.000 0.941 317 Q CA -0.821 54.687 55.803 -0.492 0.000 0.912 317 Q CB 1.724 30.299 28.738 -0.270 0.000 1.244 317 Q HN 0.816 nan 8.270 nan 0.000 0.441 318 A N 4.166 126.718 122.820 -0.445 0.000 2.360 318 A HA 0.268 4.588 4.320 0.000 0.000 0.309 318 A C -0.409 177.112 177.584 -0.105 0.000 1.311 318 A CA -0.621 51.249 52.037 -0.277 0.000 0.805 318 A CB 0.682 19.646 19.000 -0.061 0.000 1.144 318 A HN 0.879 nan 8.150 nan 0.000 0.486 319 D N 0.724 121.072 120.400 -0.085 0.000 2.269 319 D HA -0.048 4.592 4.640 0.000 0.000 0.208 319 D C 0.750 177.083 176.300 0.054 0.000 0.963 319 D CA 1.257 55.250 54.000 -0.012 0.000 0.864 319 D CB 0.313 41.107 40.800 -0.010 0.000 0.936 319 D HN 0.615 nan 8.370 nan 0.000 0.505 320 Q N 1.037 120.862 119.800 0.041 0.000 2.835 320 Q HA 0.349 4.689 4.340 0.000 0.000 0.235 320 Q C -1.019 175.025 176.000 0.073 0.000 1.313 320 Q CA 0.022 55.863 55.803 0.064 0.000 1.053 320 Q CB -0.598 28.155 28.738 0.025 0.000 1.443 320 Q HN 0.121 nan 8.270 nan 0.000 0.576 321 I N 1.826 122.465 120.570 0.116 0.000 2.828 321 I HA 0.245 4.415 4.170 0.000 0.000 0.302 321 I C 0.846 177.075 176.117 0.186 0.000 1.101 321 I CA -0.989 60.380 61.300 0.113 0.000 1.031 321 I CB 1.498 39.556 38.000 0.097 0.000 1.231 321 I HN 0.308 nan 8.210 nan 0.000 0.427 322 I N 3.717 124.376 120.570 0.149 0.000 2.300 322 I HA -0.310 3.860 4.170 0.000 0.000 0.252 322 I C 2.039 178.324 176.117 0.279 0.000 1.119 322 I CA 2.375 63.798 61.300 0.204 0.000 1.384 322 I CB 0.079 38.146 38.000 0.112 0.000 1.062 322 I HN 0.752 nan 8.210 nan 0.000 0.426 323 A N -1.617 121.304 122.820 0.167 0.000 2.197 323 A HA 0.104 4.424 4.320 0.000 0.000 0.210 323 A C 2.023 179.646 177.584 0.064 0.000 1.180 323 A CA 0.233 52.322 52.037 0.087 0.000 0.846 323 A CB -0.159 18.876 19.000 0.059 0.000 0.884 323 A HN 0.242 nan 8.150 nan 0.000 0.487 324 K N -0.653 119.823 120.400 0.128 0.000 2.186 324 K HA 0.026 4.346 4.320 0.000 0.000 0.202 324 K C 1.610 178.267 176.600 0.096 0.000 1.052 324 K CA 1.378 57.733 56.287 0.114 0.000 0.965 324 K CB -0.507 32.057 32.500 0.107 0.000 0.746 324 K HN 0.738 nan 8.250 nan 0.000 0.457 325 Y N -0.997 119.319 120.300 0.026 0.000 2.200 325 Y HA 0.048 4.598 4.550 0.000 0.000 0.290 325 Y C 1.887 177.797 175.900 0.016 0.000 1.137 325 Y CA 1.001 59.110 58.100 0.016 0.000 1.163 325 Y CB -0.774 37.694 38.460 0.012 0.000 0.988 325 Y HN -0.068 nan 8.280 nan 0.000 0.518 326 A N 1.050 123.318 122.820 -0.921 0.000 1.898 326 A HA -0.000 4.320 4.320 0.000 0.000 0.214 326 A C 2.218 179.629 177.584 -0.289 0.000 1.183 326 A CA 1.638 53.243 52.037 -0.719 0.000 0.622 326 A CB -0.716 17.797 19.000 -0.812 0.000 0.824 326 A HN 0.580 nan 8.150 nan 0.000 0.444 327 M N -1.434 118.047 119.600 -0.198 0.000 2.349 327 M HA 0.124 4.604 4.480 0.000 0.000 0.266 327 M C 1.470 177.758 176.300 -0.020 0.000 1.076 327 M CA 0.963 56.208 55.300 -0.092 0.000 1.126 327 M CB 0.019 32.574 32.600 -0.075 0.000 1.392 327 M HN 0.615 nan 8.290 nan 0.000 0.440 328 G N -0.028 108.769 108.800 -0.005 0.000 2.153 328 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 328 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 328 G C 0.219 175.164 174.900 0.074 0.000 0.994 328 G CA 0.154 45.271 45.100 0.028 0.000 0.698 328 G HN 0.700 nan 8.290 nan 0.000 0.521 329 H N 0.922 119.974 119.070 -0.030 0.000 2.820 329 H HA 0.384 4.940 4.556 0.000 0.000 0.291 329 H C 1.617 176.937 175.328 -0.013 0.000 1.412 329 H CA 0.188 56.224 56.048 -0.022 0.000 1.176 329 H CB -0.545 29.204 29.762 -0.022 0.000 1.467 329 H HN 0.467 nan 8.280 nan 0.000 0.517 330 G N -0.113 108.657 108.800 -0.050 0.000 2.474 330 G HA2 0.092 4.052 3.960 0.000 0.000 0.233 330 G HA3 0.092 4.052 3.960 0.000 0.000 0.233 330 G C 0.396 175.221 174.900 -0.125 0.000 1.278 330 G CA -0.049 45.009 45.100 -0.071 0.000 0.861 330 G HN 0.483 nan 8.290 nan 0.000 0.567 331 G N 0.903 109.650 108.800 -0.088 0.000 2.655 331 G HA2 0.458 4.418 3.960 0.000 0.000 0.334 331 G HA3 0.458 4.418 3.960 0.000 0.000 0.334 331 G C -0.314 174.540 174.900 -0.076 0.000 1.099 331 G CA -0.572 44.482 45.100 -0.076 0.000 1.075 331 G HN 0.638 nan 8.290 nan 0.000 0.463 332 L N 2.566 123.739 121.223 -0.083 0.000 2.410 332 L HA 0.552 4.892 4.340 0.000 0.000 0.273 332 L C 0.534 177.394 176.870 -0.017 0.000 1.144 332 L CA -0.270 54.529 54.840 -0.068 0.000 0.863 332 L CB 0.582 42.600 42.059 -0.067 0.000 1.140 332 L HN 0.534 nan 8.230 nan 0.000 0.463 333 R N 6.310 126.827 120.500 0.028 0.000 2.468 333 R HA 0.554 4.894 4.340 0.000 0.000 0.302 333 R C -2.720 173.624 176.300 0.073 0.000 1.041 333 R CA -1.695 54.446 56.100 0.067 0.000 0.899 333 R CB 1.397 31.772 30.300 0.125 0.000 1.167 333 R HN 0.395 nan 8.270 nan 0.000 0.483 334 P HA 0.002 nan 4.420 nan 0.000 0.266 334 P C -1.231 176.081 177.300 0.021 0.000 1.195 334 P CA 0.254 63.367 63.100 0.022 0.000 0.768 334 P CB 0.658 32.360 31.700 0.004 0.000 0.838 335 E N 1.450 121.656 120.200 0.011 0.000 2.409 335 E HA 0.446 4.796 4.350 0.000 0.000 0.259 335 E C -0.788 175.798 176.600 -0.024 0.000 0.932 335 E CA -0.814 55.583 56.400 -0.006 0.000 0.809 335 E CB 1.610 31.305 29.700 -0.007 0.000 1.341 335 E HN 0.381 nan 8.360 nan 0.000 0.405 336 A N 2.444 125.244 122.820 -0.034 0.000 2.462 336 A HA 0.634 4.954 4.320 0.000 0.000 0.243 336 A C -0.063 177.488 177.584 -0.055 0.000 1.076 336 A CA 0.234 52.242 52.037 -0.048 0.000 0.773 336 A CB 0.527 19.495 19.000 -0.053 0.000 1.010 336 A HN 0.626 nan 8.150 nan 0.000 0.493 337 A N 1.076 123.856 122.820 -0.066 0.000 2.566 337 A HA 0.924 5.244 4.320 0.000 0.000 0.292 337 A C 0.284 177.813 177.584 -0.091 0.000 1.112 337 A CA -0.039 51.950 52.037 -0.079 0.000 0.707 337 A CB 0.907 19.857 19.000 -0.084 0.000 1.302 337 A HN 2.855 nan 8.150 nan 0.000 0.409 338 G N -1.128 107.609 108.800 -0.106 0.000 3.137 338 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 338 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 338 G C -0.118 174.751 174.900 -0.052 0.000 0.988 338 G CA -0.022 45.020 45.100 -0.096 0.000 0.789 338 G HN 2.341 nan 8.290 nan 0.000 0.544 339 A N 1.457 124.256 122.820 -0.036 0.000 2.344 339 A HA 1.021 5.341 4.320 0.000 0.000 0.307 339 A C 0.154 177.754 177.584 0.027 0.000 1.151 339 A CA -0.061 51.980 52.037 0.008 0.000 0.842 339 A CB 2.262 21.265 19.000 0.005 0.000 1.350 339 A HN 2.365 nan 8.150 nan 0.000 0.459 340 V N 0.303 120.268 119.914 0.085 0.000 2.680 340 V HA 0.738 4.858 4.120 0.000 0.000 0.309 340 V C -1.163 174.879 176.094 -0.087 0.000 1.052 340 V CA -0.387 61.911 62.300 -0.003 0.000 0.908 340 V CB 1.862 33.717 31.823 0.052 0.000 1.001 340 V HN 0.857 nan 8.190 nan 0.000 0.431 341 V N 5.827 125.533 119.914 -0.347 0.000 2.789 341 V HA 0.563 4.683 4.120 0.000 0.000 0.311 341 V C -1.147 174.599 176.094 -0.581 0.000 1.073 341 V CA -0.551 61.496 62.300 -0.421 0.000 0.921 341 V CB 1.931 33.570 31.823 -0.307 0.000 1.009 341 V HN 0.743 nan 8.190 nan 0.000 0.426 342 F N 2.374 122.102 119.950 -0.370 0.000 2.307 342 F HA 0.582 5.109 4.527 0.000 0.000 0.369 342 F C 0.494 176.174 175.800 -0.200 0.000 1.076 342 F CA -0.712 57.140 58.000 -0.248 0.000 1.149 342 F CB 1.044 39.901 39.000 -0.238 0.000 1.410 342 F HN 0.318 nan 8.300 nan 0.000 0.481 343 K N 1.423 121.774 120.400 -0.082 0.000 2.180 343 K HA 0.620 4.940 4.320 0.000 0.000 0.251 343 K C -0.468 176.120 176.600 -0.019 0.000 1.014 343 K CA -0.349 55.897 56.287 -0.068 0.000 0.913 343 K CB 0.912 33.330 32.500 -0.137 0.000 1.008 343 K HN 0.353 nan 8.250 nan 0.000 0.490 344 V N -2.192 117.715 119.914 -0.011 0.000 2.876 344 V HA 0.577 4.697 4.120 0.000 0.000 0.312 344 V C -0.506 175.580 176.094 -0.012 0.000 1.085 344 V CA -0.964 61.321 62.300 -0.024 0.000 0.945 344 V CB 1.401 33.179 31.823 -0.074 0.000 1.017 344 V HN 0.922 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.190 120.200 -0.016 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 345 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440