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 2xtu_1_A DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFWRYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL TGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WFDLFGMSMA NGAHIAGLAV GLAMAFVDSL N 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.604 176.600 0.007 0.000 1.382 91 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 91 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 92 R N -0.526 119.979 120.500 0.008 0.000 2.799 92 R HA 0.899 5.272 4.340 0.055 0.000 0.270 92 R C 0.021 176.359 176.300 0.063 0.000 1.010 92 R CA -0.301 55.821 56.100 0.037 0.000 0.916 92 R CB 1.853 32.131 30.300 -0.037 0.000 1.228 92 R HN 1.477 nan 8.270 nan 0.000 0.469 93 A N 1.231 124.146 122.820 0.159 0.000 2.540 93 A HA 0.390 4.743 4.320 0.055 0.000 0.239 93 A C 0.723 178.381 177.584 0.124 0.000 1.061 93 A CA 0.562 52.723 52.037 0.207 0.000 0.758 93 A CB -0.258 18.980 19.000 0.396 0.000 0.991 93 A HN 0.845 nan 8.150 nan 0.000 0.502 94 G N 1.817 110.683 108.800 0.110 0.000 2.683 94 G HA2 0.392 4.386 3.960 0.055 0.000 0.260 94 G HA3 0.392 4.386 3.960 0.055 0.000 0.260 94 G C -1.007 174.002 174.900 0.182 0.000 1.238 94 G CA -0.302 44.856 45.100 0.097 0.000 0.934 94 G HN 0.520 nan 8.290 nan 0.000 0.534 95 P HA -0.099 nan 4.420 nan 0.000 0.216 95 P C 2.008 179.464 177.300 0.260 0.000 1.153 95 P CA 0.917 64.153 63.100 0.228 0.000 0.848 95 P CB 0.001 31.789 31.700 0.147 0.000 0.787 96 V N 0.363 120.403 119.914 0.211 0.000 2.307 96 V HA -0.191 3.962 4.120 0.055 0.000 0.245 96 V C 2.654 178.997 176.094 0.416 0.000 1.045 96 V CA 2.593 65.047 62.300 0.257 0.000 1.024 96 V CB -2.032 29.919 31.823 0.212 0.000 0.651 96 V HN 0.162 nan 8.190 nan 0.000 0.449 97 T N -0.524 114.243 114.554 0.355 0.000 2.684 97 T HA -0.276 4.107 4.350 0.055 0.000 0.267 97 T C 1.537 176.618 174.700 0.634 0.000 1.036 97 T CA 2.072 64.452 62.100 0.466 0.000 1.148 97 T CB -0.379 68.590 68.868 0.169 0.000 0.863 97 T HN 0.756 nan 8.240 nan 0.000 0.436 98 W N 1.479 122.926 121.300 0.244 0.000 2.379 98 W HA -0.134 4.559 4.660 0.055 0.000 0.307 98 W C 1.842 178.431 176.519 0.118 0.000 1.200 98 W CA 0.582 58.015 57.345 0.148 0.000 1.297 98 W CB -0.440 29.070 29.460 0.084 0.000 1.140 98 W HN 0.031 nan 8.180 nan 0.000 0.507 99 V N 1.915 121.819 119.914 -0.017 0.000 2.407 99 V HA -0.348 3.805 4.120 0.055 0.000 0.248 99 V C 2.356 178.338 176.094 -0.188 0.000 1.055 99 V CA 2.214 64.386 62.300 -0.213 0.000 1.049 99 V CB -0.913 30.895 31.823 -0.025 0.000 0.662 99 V HN 0.221 nan 8.190 nan 0.000 0.455 100 M N -0.361 119.216 119.600 -0.039 0.000 2.086 100 M HA -0.173 4.340 4.480 0.055 0.000 0.261 100 M C 2.036 178.159 176.300 -0.296 0.000 1.067 100 M CA 2.044 57.223 55.300 -0.202 0.000 1.116 100 M CB -0.507 31.862 32.600 -0.385 0.000 1.348 100 M HN 0.218 nan 8.290 nan 0.000 0.407 101 M N -0.630 118.851 119.600 -0.197 0.000 2.086 101 M HA -0.209 4.304 4.480 0.055 0.000 0.261 101 M C 2.139 178.233 176.300 -0.343 0.000 1.067 101 M CA 1.788 56.948 55.300 -0.234 0.000 1.116 101 M CB -0.624 31.920 32.600 -0.093 0.000 1.348 101 M HN 0.311 nan 8.290 nan 0.000 0.407 102 I N 0.149 120.400 120.570 -0.532 0.000 2.151 102 I HA -0.317 3.886 4.170 0.055 0.000 0.243 102 I C 2.718 178.647 176.117 -0.313 0.000 1.080 102 I CA 1.458 62.435 61.300 -0.538 0.000 1.339 102 I CB -0.653 36.905 38.000 -0.737 0.000 1.039 102 I HN 0.298 nan 8.210 nan 0.000 0.409 103 A N -0.104 122.554 122.820 -0.270 0.000 1.902 103 A HA -0.246 4.108 4.320 0.055 0.000 0.217 103 A C 2.447 179.952 177.584 -0.132 0.000 1.181 103 A CA 1.961 53.892 52.037 -0.177 0.000 0.623 103 A CB -1.243 17.665 19.000 -0.153 0.000 0.818 103 A HN 0.562 nan 8.150 nan 0.000 0.443 104 C N -1.334 117.877 119.300 -0.147 0.000 2.425 104 C HA -0.040 4.453 4.460 0.055 0.000 0.277 104 C C 2.747 177.711 174.990 -0.043 0.000 1.280 104 C CA 0.972 59.947 59.018 -0.070 0.000 1.744 104 C CB -1.235 26.445 27.740 -0.100 0.000 1.989 104 C HN 0.461 nan 8.230 nan 0.000 0.491 105 V N 0.485 120.333 119.914 -0.111 0.000 2.295 105 V HA -0.183 3.970 4.120 0.055 0.000 0.246 105 V C 2.442 178.538 176.094 0.004 0.000 1.049 105 V CA 1.988 64.252 62.300 -0.060 0.000 1.024 105 V CB -0.668 31.083 31.823 -0.121 0.000 0.648 105 V HN 0.444 nan 8.190 nan 0.000 0.447 106 V N -0.201 119.680 119.914 -0.056 0.000 2.287 106 V HA -0.242 3.911 4.120 0.055 0.000 0.248 106 V C 2.422 178.500 176.094 -0.027 0.000 1.053 106 V CA 2.079 64.348 62.300 -0.052 0.000 1.027 106 V CB -0.456 31.315 31.823 -0.087 0.000 0.646 106 V HN 0.415 nan 8.190 nan 0.000 0.447 107 V N -0.870 119.036 119.914 -0.013 0.000 2.407 107 V HA -0.267 3.886 4.120 0.055 0.000 0.248 107 V C 2.110 178.223 176.094 0.031 0.000 1.055 107 V CA 2.349 64.647 62.300 -0.003 0.000 1.049 107 V CB -0.742 31.082 31.823 0.001 0.000 0.662 107 V HN 0.570 nan 8.190 nan 0.000 0.455 108 F N 0.285 120.192 119.950 -0.071 0.000 2.171 108 F HA -0.180 4.377 4.527 0.049 0.000 0.300 108 F C 2.125 177.890 175.800 -0.060 0.000 1.090 108 F CA 1.671 59.632 58.000 -0.065 0.000 1.293 108 F CB -0.050 38.915 39.000 -0.058 0.000 1.013 108 F HN 0.051 nan 8.300 nan 0.000 0.486 109 I N 0.051 120.624 120.570 0.006 0.000 2.179 109 I HA -0.316 3.887 4.170 0.055 0.000 0.242 109 I C 2.709 178.748 176.117 -0.129 0.000 1.088 109 I CA 1.151 62.404 61.300 -0.078 0.000 1.357 109 I CB -0.897 37.089 38.000 -0.023 0.000 1.051 109 I HN 0.206 nan 8.210 nan 0.000 0.409 110 A N 0.659 123.418 122.820 -0.102 0.000 1.908 110 A HA -0.250 4.103 4.320 0.055 0.000 0.218 110 A C 2.343 179.851 177.584 -0.126 0.000 1.181 110 A CA 1.829 53.803 52.037 -0.105 0.000 0.627 110 A CB -0.636 18.308 19.000 -0.093 0.000 0.818 110 A HN 0.373 nan 8.150 nan 0.000 0.445 111 M N -0.976 118.523 119.600 -0.168 0.000 2.213 111 M HA -0.175 4.338 4.480 0.055 0.000 0.263 111 M C 2.238 178.404 176.300 -0.223 0.000 1.062 111 M CA 1.179 56.364 55.300 -0.191 0.000 1.105 111 M CB -0.279 32.168 32.600 -0.255 0.000 1.385 111 M HN 0.337 nan 8.290 nan 0.000 0.417 112 Q N 0.245 119.863 119.800 -0.302 0.000 2.123 112 Q HA 0.036 4.409 4.340 0.055 0.000 0.199 112 Q C 1.985 177.902 176.000 -0.139 0.000 0.966 112 Q CA 1.385 57.040 55.803 -0.248 0.000 0.845 112 Q CB -0.377 28.191 28.738 -0.283 0.000 0.907 112 Q HN 0.583 nan 8.270 nan 0.000 0.439 113 I N -0.093 120.404 120.570 -0.121 0.000 2.193 113 I HA -0.202 4.001 4.170 0.055 0.000 0.240 113 I C 1.905 177.982 176.117 -0.067 0.000 1.084 113 I CA 0.974 62.224 61.300 -0.083 0.000 1.365 113 I CB -0.094 37.860 38.000 -0.077 0.000 1.064 113 I HN 0.083 nan 8.210 nan 0.000 0.410 114 L N -0.050 121.131 121.223 -0.068 0.000 2.477 114 L HA 0.316 4.689 4.340 0.055 0.000 0.220 114 L C 0.856 177.709 176.870 -0.029 0.000 1.106 114 L CA 0.153 54.966 54.840 -0.045 0.000 0.851 114 L CB -0.331 41.701 42.059 -0.045 0.000 0.994 114 L HN 0.416 nan 8.230 nan 0.000 0.462 115 G N 0.085 108.858 108.800 -0.045 0.000 2.675 115 G HA2 -0.192 3.801 3.960 0.055 0.000 0.686 115 G HA3 -0.192 3.801 3.960 0.055 0.000 0.686 115 G C -0.404 174.492 174.900 -0.007 0.000 1.215 115 G CA -0.363 44.720 45.100 -0.027 0.000 0.777 115 G HN 0.008 nan 8.290 nan 0.000 0.638 116 D N 0.564 120.976 120.400 0.019 0.000 2.097 116 D HA -0.050 4.623 4.640 0.055 0.000 0.197 116 D C 2.604 178.976 176.300 0.120 0.000 0.984 116 D CA 1.900 55.947 54.000 0.079 0.000 0.826 116 D CB -0.023 40.895 40.800 0.195 0.000 0.973 116 D HN 0.596 nan 8.370 nan 0.000 0.460 117 Q N 0.487 120.332 119.800 0.075 0.000 2.084 117 Q HA -0.125 4.248 4.340 0.055 0.000 0.202 117 Q C 2.050 178.110 176.000 0.100 0.000 0.978 117 Q CA 1.124 56.953 55.803 0.044 0.000 0.844 117 Q CB -0.132 28.572 28.738 -0.058 0.000 0.898 117 Q HN 0.275 nan 8.270 nan 0.000 0.426 118 E N -0.269 119.990 120.200 0.097 0.000 2.118 118 E HA -0.143 4.240 4.350 0.055 0.000 0.195 118 E C 1.881 178.628 176.600 0.245 0.000 0.992 118 E CA 1.206 57.701 56.400 0.158 0.000 0.804 118 E CB -0.074 29.686 29.700 0.099 0.000 0.741 118 E HN 0.126 nan 8.360 nan 0.000 0.458 119 V N 0.372 120.389 119.914 0.172 0.000 2.488 119 V HA -0.193 3.961 4.120 0.055 0.000 0.246 119 V C 2.116 178.383 176.094 0.288 0.000 1.046 119 V CA 1.423 63.838 62.300 0.190 0.000 1.053 119 V CB -0.358 31.510 31.823 0.074 0.000 0.679 119 V HN 0.316 nan 8.190 nan 0.000 0.458 120 M N -0.815 118.952 119.600 0.278 0.000 2.149 120 M HA -0.204 4.309 4.480 0.055 0.000 0.261 120 M C 2.242 178.774 176.300 0.387 0.000 1.064 120 M CA 1.704 57.210 55.300 0.343 0.000 1.102 120 M CB -0.509 32.349 32.600 0.429 0.000 1.369 120 M HN 0.317 nan 8.290 nan 0.000 0.408 121 L N -0.694 120.750 121.223 0.368 0.000 2.051 121 L HA -0.207 4.167 4.340 0.055 0.000 0.214 121 L C 1.685 178.758 176.870 0.337 0.000 1.076 121 L CA 2.171 57.229 54.840 0.364 0.000 0.758 121 L CB -0.557 41.672 42.059 0.283 0.000 0.890 121 L HN 0.335 nan 8.230 nan 0.000 0.433 122 W N -1.730 119.740 121.300 0.282 0.000 2.576 122 W HA 0.118 4.810 4.660 0.054 0.000 0.275 122 W C 2.051 178.806 176.519 0.392 0.000 1.241 122 W CA 0.454 57.976 57.345 0.296 0.000 1.328 122 W CB 0.024 29.588 29.460 0.172 0.000 1.092 122 W HN -0.047 nan 8.180 nan 0.000 0.586 123 L N -0.730 120.791 121.223 0.496 0.000 2.731 123 L HA 0.421 4.794 4.340 0.055 0.000 0.240 123 L C 1.163 178.183 176.870 0.249 0.000 1.120 123 L CA -0.361 54.722 54.840 0.405 0.000 0.913 123 L CB -0.664 41.565 42.059 0.284 0.000 1.213 123 L HN -0.236 nan 8.230 nan 0.000 0.515 124 A N 0.066 123.010 122.820 0.207 0.000 2.386 124 A HA 0.020 4.373 4.320 0.055 0.000 0.248 124 A C -0.259 177.296 177.584 -0.048 0.000 1.082 124 A CA -0.357 51.716 52.037 0.060 0.000 0.789 124 A CB 0.146 19.152 19.000 0.010 0.000 1.025 124 A HN 0.298 nan 8.150 nan 0.000 0.490 125 W N 1.823 122.911 121.300 -0.353 0.000 2.477 125 W HA 0.053 4.746 4.660 0.056 0.000 0.339 125 W C -2.531 173.726 176.519 -0.437 0.000 1.195 125 W CA -0.824 56.278 57.345 -0.404 0.000 1.324 125 W CB 0.006 29.247 29.460 -0.365 0.000 1.170 125 W HN 0.393 nan 8.180 nan 0.000 0.570 126 P HA -0.134 nan 4.420 nan 0.000 0.260 126 P C -0.112 176.986 177.300 -0.337 0.000 1.185 126 P CA 0.839 63.536 63.100 -0.671 0.000 0.763 126 P CB -0.363 30.850 31.700 -0.811 0.000 0.776 127 F N 0.626 120.365 119.950 -0.351 0.000 2.661 127 F HA 0.528 5.089 4.527 0.057 0.000 0.306 127 F C -0.046 175.652 175.800 -0.169 0.000 1.094 127 F CA -0.589 57.211 58.000 -0.333 0.000 1.254 127 F CB 0.341 38.941 39.000 -0.666 0.000 1.040 127 F HN 0.086 nan 8.300 nan 0.000 0.562 128 D N -0.277 119.876 120.400 -0.412 0.000 2.736 128 D HA 0.343 5.016 4.640 0.055 0.000 0.223 128 D C -2.301 173.807 176.300 -0.319 0.000 1.231 128 D CA -1.889 51.959 54.000 -0.253 0.000 0.818 128 D CB 2.393 43.057 40.800 -0.226 0.000 1.587 128 D HN -0.345 nan 8.370 nan 0.000 0.463 129 P HA -0.121 nan 4.420 nan 0.000 0.217 129 P C 1.053 178.158 177.300 -0.326 0.000 1.148 129 P CA 1.515 64.460 63.100 -0.258 0.000 0.828 129 P CB -0.034 31.566 31.700 -0.168 0.000 0.783 130 T N -3.727 110.661 114.554 -0.277 0.000 3.051 130 T HA -0.040 4.343 4.350 0.055 0.000 0.269 130 T C 1.310 175.798 174.700 -0.354 0.000 1.127 130 T CA 0.854 62.798 62.100 -0.260 0.000 1.107 130 T CB -0.917 67.840 68.868 -0.185 0.000 0.898 130 T HN 0.109 nan 8.240 nan 0.000 0.517 131 L N 0.353 121.285 121.223 -0.486 0.000 2.693 131 L HA 0.333 4.706 4.340 0.055 0.000 0.235 131 L C 2.394 178.843 176.870 -0.700 0.000 1.127 131 L CA -0.196 54.283 54.840 -0.602 0.000 0.914 131 L CB -0.137 41.456 42.059 -0.778 0.000 1.193 131 L HN 0.308 nan 8.230 nan 0.000 0.502 132 K N 0.635 120.612 120.400 -0.705 0.000 2.280 132 K HA -0.105 4.248 4.320 0.055 0.000 0.202 132 K C 1.060 177.156 176.600 -0.839 0.000 1.047 132 K CA 1.497 57.328 56.287 -0.759 0.000 0.942 132 K CB -0.232 31.816 32.500 -0.753 0.000 0.739 132 K HN 0.275 nan 8.250 nan 0.000 0.457 133 F N 1.953 121.550 119.950 -0.588 0.000 2.639 133 F HA 0.226 4.786 4.527 0.056 0.000 0.300 133 F C -0.129 175.145 175.800 -0.877 0.000 1.109 133 F CA -0.787 56.692 58.000 -0.867 0.000 1.335 133 F CB 0.441 39.232 39.000 -0.348 0.000 1.014 133 F HN -0.074 nan 8.300 nan 0.000 0.537 134 E N 0.777 120.519 120.200 -0.765 0.000 1.924 134 E HA 0.096 4.479 4.350 0.055 0.000 0.261 134 E C 0.228 176.220 176.600 -1.015 0.000 1.088 134 E CA -0.352 55.468 56.400 -0.968 0.000 0.909 134 E CB 0.138 29.009 29.700 -1.382 0.000 1.112 134 E HN 0.348 nan 8.360 nan 0.000 0.425 135 F N 0.413 120.237 119.950 -0.208 0.000 2.365 135 F HA -0.110 4.450 4.527 0.055 0.000 0.300 135 F C 1.986 177.897 175.800 0.186 0.000 1.090 135 F CA 0.535 58.602 58.000 0.113 0.000 1.408 135 F CB -0.273 38.882 39.000 0.258 0.000 1.060 135 F HN 0.611 nan 8.300 nan 0.000 0.534 136 W N 1.090 122.572 121.300 0.304 0.000 2.350 136 W HA -0.146 4.547 4.660 0.054 0.000 0.289 136 W C 1.834 178.468 176.519 0.192 0.000 1.215 136 W CA 0.850 58.355 57.345 0.267 0.000 1.236 136 W CB -1.205 28.348 29.460 0.156 0.000 1.130 136 W HN -0.165 nan 8.180 nan 0.000 0.541 137 R N -0.290 119.858 120.500 -0.587 0.000 2.193 137 R HA -0.148 4.225 4.340 0.055 0.000 0.229 137 R C 1.783 177.790 176.300 -0.488 0.000 1.110 137 R CA 1.614 57.360 56.100 -0.590 0.000 0.988 137 R CB -0.881 28.807 30.300 -1.019 0.000 0.871 137 R HN 0.355 nan 8.270 nan 0.000 0.458 138 Y N -1.181 118.887 120.300 -0.385 0.000 2.639 138 Y HA -0.099 4.485 4.550 0.055 0.000 0.297 138 Y C 1.151 176.845 175.900 -0.344 0.000 1.151 138 Y CA 0.691 58.411 58.100 -0.633 0.000 1.335 138 Y CB 0.116 38.101 38.460 -0.793 0.000 0.994 138 Y HN 0.003 nan 8.280 nan 0.000 0.548 139 F N -2.643 117.436 119.950 0.215 0.000 2.581 139 F HA -0.000 4.560 4.527 0.055 0.000 0.278 139 F C 2.350 178.029 175.800 -0.202 0.000 1.000 139 F CA 0.653 58.683 58.000 0.050 0.000 1.230 139 F CB -0.650 38.420 39.000 0.117 0.000 1.008 139 F HN -0.161 nan 8.300 nan 0.000 0.695 140 T N -1.892 112.776 114.554 0.191 0.000 3.007 140 T HA -0.201 4.182 4.350 0.055 0.000 0.270 140 T C 1.563 176.283 174.700 0.034 0.000 1.107 140 T CA 1.603 63.789 62.100 0.143 0.000 1.118 140 T CB -1.109 67.954 68.868 0.324 0.000 0.889 140 T HN 0.538 nan 8.240 nan 0.000 0.506 141 H N 1.736 120.884 119.070 0.130 0.000 2.426 141 H HA 0.227 4.815 4.556 0.054 0.000 0.298 141 H C 2.202 177.582 175.328 0.087 0.000 1.107 141 H CA 1.008 57.077 56.048 0.035 0.000 1.298 141 H CB -0.900 28.788 29.762 -0.123 0.000 1.377 141 H HN 0.476 nan 8.280 nan 0.000 0.519 142 A N 1.215 123.856 122.820 -0.298 0.000 2.121 142 A HA 0.049 4.402 4.320 0.055 0.000 0.218 142 A C 2.127 179.655 177.584 -0.094 0.000 1.154 142 A CA 1.031 53.022 52.037 -0.076 0.000 0.679 142 A CB -0.566 18.381 19.000 -0.089 0.000 0.795 142 A HN 0.500 nan 8.150 nan 0.000 0.458 143 L N -1.150 120.023 121.223 -0.083 0.000 2.558 143 L HA 0.183 4.556 4.340 0.055 0.000 0.225 143 L C 0.557 177.374 176.870 -0.088 0.000 1.128 143 L CA -0.035 54.764 54.840 -0.068 0.000 0.868 143 L CB -0.228 41.813 42.059 -0.031 0.000 1.006 143 L HN 0.356 nan 8.230 nan 0.000 0.454 144 M N -0.623 118.878 119.600 -0.167 0.000 2.209 144 M HA 0.306 4.819 4.480 0.055 0.000 0.355 144 M C -0.929 175.066 176.300 -0.508 0.000 1.171 144 M CA -0.176 54.980 55.300 -0.241 0.000 1.069 144 M CB 1.336 33.825 32.600 -0.185 0.000 1.622 144 M HN -0.014 nan 8.290 nan 0.000 0.459 145 H N 1.027 119.961 119.070 -0.227 0.000 2.747 145 H HA 0.414 5.002 4.556 0.053 0.000 0.371 145 H C -0.774 174.535 175.328 -0.032 0.000 1.161 145 H CA -0.442 55.555 56.048 -0.085 0.000 1.167 145 H CB 1.469 31.111 29.762 -0.199 0.000 1.732 145 H HN 0.585 nan 8.280 nan 0.000 0.544 146 F N -0.051 120.354 119.950 0.759 0.000 2.682 146 F HA 0.265 4.823 4.527 0.051 0.000 0.308 146 F C 0.300 176.348 175.800 0.412 0.000 1.093 146 F CA -0.046 58.233 58.000 0.466 0.000 1.244 146 F CB 0.733 39.913 39.000 0.300 0.000 1.052 146 F HN 0.450 nan 8.300 nan 0.000 0.573 147 S N -1.555 114.515 115.700 0.617 0.000 2.587 147 S HA 0.318 4.821 4.470 0.055 0.000 0.269 147 S C 0.050 174.838 174.600 0.312 0.000 1.154 147 S CA -0.749 57.711 58.200 0.434 0.000 0.824 147 S CB 0.928 64.296 63.200 0.281 0.000 1.118 147 S HN -0.071 nan 8.310 nan 0.000 0.462 148 L N 1.185 122.541 121.223 0.223 0.000 2.042 148 L HA 0.088 4.461 4.340 0.055 0.000 0.210 148 L C 2.651 179.516 176.870 -0.008 0.000 1.076 148 L CA 1.976 56.835 54.840 0.032 0.000 0.749 148 L CB -0.804 41.295 42.059 0.068 0.000 0.893 148 L HN 0.848 nan 8.230 nan 0.000 0.432 149 M N -2.207 117.442 119.600 0.081 0.000 2.159 149 M HA -0.242 4.272 4.480 0.055 0.000 0.263 149 M C 2.289 178.776 176.300 0.313 0.000 1.063 149 M CA 1.573 56.978 55.300 0.174 0.000 1.110 149 M CB -0.779 31.834 32.600 0.021 0.000 1.374 149 M HN 0.432 nan 8.290 nan 0.000 0.411 150 H N 0.259 119.423 119.070 0.157 0.000 2.290 150 H HA -0.178 4.411 4.556 0.056 0.000 0.298 150 H C 2.193 177.609 175.328 0.145 0.000 1.087 150 H CA 1.742 57.952 56.048 0.270 0.000 1.291 150 H CB 0.149 30.126 29.762 0.358 0.000 1.369 150 H HN 0.336 nan 8.280 nan 0.000 0.492 151 I N 0.274 120.729 120.570 -0.192 0.000 2.353 151 I HA -0.211 3.992 4.170 0.055 0.000 0.248 151 I C 2.346 178.227 176.117 -0.393 0.000 1.119 151 I CA 0.608 61.498 61.300 -0.683 0.000 1.417 151 I CB 0.000 37.429 38.000 -0.952 0.000 1.078 151 I HN 0.272 nan 8.210 nan 0.000 0.421 152 L N 0.695 121.761 121.223 -0.263 0.000 1.976 152 L HA -0.208 4.165 4.340 0.055 0.000 0.209 152 L C 2.036 178.753 176.870 -0.256 0.000 1.071 152 L CA 2.211 56.870 54.840 -0.303 0.000 0.746 152 L CB -1.003 40.825 42.059 -0.385 0.000 0.890 152 L HN 0.173 nan 8.230 nan 0.000 0.432 153 F N -0.262 119.734 119.950 0.077 0.000 2.259 153 F HA -0.117 4.440 4.527 0.050 0.000 0.298 153 F C 2.277 178.210 175.800 0.221 0.000 1.088 153 F CA 1.031 59.128 58.000 0.161 0.000 1.358 153 F CB -0.614 38.638 39.000 0.420 0.000 1.040 153 F HN 0.224 nan 8.300 nan 0.000 0.505 154 N N 0.489 119.433 118.700 0.407 0.000 2.084 154 N HA -0.127 4.646 4.740 0.055 0.000 0.190 154 N C 1.921 177.578 175.510 0.246 0.000 1.030 154 N CA 1.186 54.449 53.050 0.354 0.000 0.849 154 N CB -0.557 38.091 38.487 0.269 0.000 1.012 154 N HN 0.236 nan 8.380 nan 0.000 0.423 155 L N 0.147 121.408 121.223 0.063 0.000 2.217 155 L HA -0.003 4.370 4.340 0.055 0.000 0.211 155 L C 2.026 179.038 176.870 0.236 0.000 1.107 155 L CA 0.379 55.290 54.840 0.118 0.000 0.783 155 L CB -0.279 41.733 42.059 -0.078 0.000 0.919 155 L HN 0.153 nan 8.230 nan 0.000 0.442 156 L N -1.494 119.789 121.223 0.100 0.000 2.027 156 L HA -0.198 4.175 4.340 0.055 0.000 0.206 156 L C 2.401 179.334 176.870 0.104 0.000 1.074 156 L CA 1.771 56.654 54.840 0.071 0.000 0.745 156 L CB -0.443 41.483 42.059 -0.221 0.000 0.898 156 L HN 0.302 nan 8.230 nan 0.000 0.433 157 W N -0.841 120.534 121.300 0.124 0.000 2.381 157 W HA -0.240 4.452 4.660 0.052 0.000 0.301 157 W C 2.536 179.166 176.519 0.185 0.000 1.205 157 W CA 0.589 57.975 57.345 0.069 0.000 1.285 157 W CB -0.464 28.883 29.460 -0.188 0.000 1.133 157 W HN 0.315 nan 8.180 nan 0.000 0.521 158 W N 0.150 121.637 121.300 0.312 0.000 2.335 158 W HA -0.275 4.417 4.660 0.055 0.000 0.311 158 W C 1.961 178.656 176.519 0.294 0.000 1.213 158 W CA 1.774 59.270 57.345 0.252 0.000 1.274 158 W CB -1.324 28.255 29.460 0.197 0.000 1.148 158 W HN 0.106 nan 8.180 nan 0.000 0.498 159 W N 0.954 122.358 121.300 0.172 0.000 2.335 159 W HA -0.284 4.408 4.660 0.054 0.000 0.311 159 W C 2.581 179.096 176.519 -0.006 0.000 1.213 159 W CA 2.530 59.910 57.345 0.059 0.000 1.274 159 W CB -1.632 27.904 29.460 0.126 0.000 1.148 159 W HN 0.096 nan 8.180 nan 0.000 0.498 160 Y N 0.163 120.419 120.300 -0.073 0.000 2.130 160 Y HA -0.138 4.446 4.550 0.056 0.000 0.287 160 Y C 2.447 178.261 175.900 -0.145 0.000 1.124 160 Y CA 2.759 60.710 58.100 -0.249 0.000 1.118 160 Y CB -0.837 37.508 38.460 -0.193 0.000 0.994 160 Y HN -0.109 nan 8.280 nan 0.000 0.497 161 L N -0.906 120.269 121.223 -0.080 0.000 2.068 161 L HA 0.001 4.374 4.340 0.055 0.000 0.204 161 L C 2.715 179.428 176.870 -0.261 0.000 1.076 161 L CA 1.112 55.850 54.840 -0.169 0.000 0.753 161 L CB -1.254 40.847 42.059 0.070 0.000 0.910 161 L HN 0.339 nan 8.230 nan 0.000 0.439 162 G N 0.010 108.586 108.800 -0.373 0.000 2.418 162 G HA2 -0.199 3.794 3.960 0.055 0.000 0.217 162 G HA3 -0.199 3.794 3.960 0.055 0.000 0.217 162 G C 1.616 176.230 174.900 -0.477 0.000 1.158 162 G CA 0.776 45.478 45.100 -0.664 0.000 0.771 162 G HN 0.471 nan 8.290 nan 0.000 0.545 163 G N 1.130 109.707 108.800 -0.372 0.000 2.440 163 G HA2 -0.001 3.992 3.960 0.055 0.000 0.218 163 G HA3 -0.001 3.992 3.960 0.055 0.000 0.218 163 G C 2.047 176.807 174.900 -0.233 0.000 1.154 163 G CA 1.646 46.612 45.100 -0.223 0.000 0.767 163 G HN 0.667 nan 8.290 nan 0.000 0.552 164 A N -0.007 122.625 122.820 -0.315 0.000 1.873 164 A HA 0.116 4.470 4.320 0.055 0.000 0.215 164 A C 2.621 180.097 177.584 -0.179 0.000 1.186 164 A CA 1.771 53.639 52.037 -0.282 0.000 0.616 164 A CB -0.661 18.097 19.000 -0.404 0.000 0.823 164 A HN 0.254 nan 8.150 nan 0.000 0.442 165 V N 0.098 119.907 119.914 -0.176 0.000 2.287 165 V HA -0.301 3.852 4.120 0.055 0.000 0.248 165 V C 2.563 178.590 176.094 -0.113 0.000 1.053 165 V CA 2.470 64.697 62.300 -0.123 0.000 1.027 165 V CB -0.726 30.993 31.823 -0.173 0.000 0.646 165 V HN 0.794 nan 8.190 nan 0.000 0.447 166 E N 0.219 120.338 120.200 -0.136 0.000 2.051 166 E HA -0.289 4.094 4.350 0.055 0.000 0.192 166 E C 2.332 178.898 176.600 -0.057 0.000 0.991 166 E CA 1.743 58.091 56.400 -0.086 0.000 0.799 166 E CB -0.146 29.509 29.700 -0.075 0.000 0.748 166 E HN 0.571 nan 8.360 nan 0.000 0.449 167 K N 0.218 120.576 120.400 -0.069 0.000 2.026 167 K HA -0.155 4.198 4.320 0.055 0.000 0.208 167 K C 2.215 178.791 176.600 -0.040 0.000 1.048 167 K CA 1.401 57.657 56.287 -0.051 0.000 0.929 167 K CB 0.034 32.493 32.500 -0.068 0.000 0.713 167 K HN 0.029 nan 8.250 nan 0.000 0.439 168 R N -0.277 120.195 120.500 -0.046 0.000 2.140 168 R HA 0.099 4.472 4.340 0.055 0.000 0.213 168 R C 1.893 178.189 176.300 -0.007 0.000 1.059 168 R CA 0.746 56.832 56.100 -0.023 0.000 1.000 168 R CB 0.202 30.489 30.300 -0.021 0.000 0.910 168 R HN 0.241 nan 8.270 nan 0.000 0.455 169 L N -1.197 120.019 121.223 -0.011 0.000 2.781 169 L HA 0.360 4.733 4.340 0.055 0.000 0.245 169 L C 0.412 177.276 176.870 -0.009 0.000 1.118 169 L CA -0.079 54.762 54.840 0.002 0.000 0.918 169 L CB 1.129 43.200 42.059 0.020 0.000 1.246 169 L HN 0.252 nan 8.230 nan 0.000 0.526 170 G N -0.389 108.400 108.800 -0.019 0.000 2.617 170 G HA2 -0.178 3.815 3.960 0.055 0.000 0.686 170 G HA3 -0.178 3.815 3.960 0.055 0.000 0.686 170 G C 0.225 175.116 174.900 -0.016 0.000 1.214 170 G CA -0.252 44.841 45.100 -0.012 0.000 0.796 170 G HN -0.113 nan 8.290 nan 0.000 0.654 171 S N 0.297 115.998 115.700 0.001 0.000 2.383 171 S HA -0.080 4.423 4.470 0.055 0.000 0.229 171 S C 2.727 177.337 174.600 0.017 0.000 1.030 171 S CA 2.528 60.737 58.200 0.016 0.000 1.002 171 S CB -0.528 62.693 63.200 0.035 0.000 0.829 171 S HN 1.746 nan 8.310 nan 0.000 0.467 172 G N 1.681 110.489 108.800 0.013 0.000 2.440 172 G HA2 -0.293 3.700 3.960 0.055 0.000 0.218 172 G HA3 -0.293 3.700 3.960 0.055 0.000 0.218 172 G C 1.385 176.288 174.900 0.005 0.000 1.154 172 G CA 1.449 46.557 45.100 0.015 0.000 0.767 172 G HN 0.465 nan 8.290 nan 0.000 0.552 173 K N -0.112 120.277 120.400 -0.019 0.000 2.032 173 K HA -0.031 4.322 4.320 0.055 0.000 0.209 173 K C 2.318 178.872 176.600 -0.076 0.000 1.048 173 K CA 1.140 57.392 56.287 -0.059 0.000 0.927 173 K CB -0.537 31.907 32.500 -0.092 0.000 0.712 173 K HN 0.241 nan 8.250 nan 0.000 0.441 174 L N 0.764 121.950 121.223 -0.061 0.000 2.093 174 L HA -0.004 4.369 4.340 0.055 0.000 0.208 174 L C 1.896 178.810 176.870 0.073 0.000 1.085 174 L CA 1.513 56.327 54.840 -0.043 0.000 0.755 174 L CB -0.350 41.665 42.059 -0.074 0.000 0.904 174 L HN 0.302 nan 8.230 nan 0.000 0.435 175 I N -1.591 119.027 120.570 0.081 0.000 2.163 175 I HA -0.314 3.889 4.170 0.055 0.000 0.243 175 I C 2.299 178.481 176.117 0.109 0.000 1.085 175 I CA 1.444 62.810 61.300 0.111 0.000 1.347 175 I CB -0.379 37.665 38.000 0.073 0.000 1.044 175 I HN 0.078 nan 8.210 nan 0.000 0.408 176 V N 0.941 120.899 119.914 0.072 0.000 2.358 176 V HA -0.252 3.901 4.120 0.055 0.000 0.246 176 V C 2.288 178.443 176.094 0.103 0.000 1.047 176 V CA 1.735 64.085 62.300 0.083 0.000 1.035 176 V CB -0.408 31.449 31.823 0.057 0.000 0.658 176 V HN 0.321 nan 8.190 nan 0.000 0.452 177 I N 0.183 120.792 120.570 0.064 0.000 2.208 177 I HA -0.277 3.926 4.170 0.055 0.000 0.245 177 I C 2.540 178.765 176.117 0.181 0.000 1.097 177 I CA 2.003 63.355 61.300 0.085 0.000 1.363 177 I CB -0.713 37.281 38.000 -0.011 0.000 1.051 177 I HN 0.322 nan 8.210 nan 0.000 0.413 178 T N 1.229 115.916 114.554 0.221 0.000 2.737 178 T HA -0.102 4.281 4.350 0.055 0.000 0.265 178 T C 1.950 176.819 174.700 0.282 0.000 1.038 178 T CA 1.246 63.525 62.100 0.298 0.000 1.144 178 T CB -0.323 68.762 68.868 0.361 0.000 0.866 178 T HN 0.230 nan 8.240 nan 0.000 0.434 179 L N 0.245 121.625 121.223 0.261 0.000 2.046 179 L HA -0.031 4.342 4.340 0.055 0.000 0.208 179 L C 2.484 179.560 176.870 0.343 0.000 1.077 179 L CA 1.271 56.319 54.840 0.346 0.000 0.747 179 L CB -0.585 41.645 42.059 0.285 0.000 0.896 179 L HN 0.266 nan 8.230 nan 0.000 0.432 180 I N -0.386 120.335 120.570 0.252 0.000 2.252 180 I HA -0.245 3.959 4.170 0.055 0.000 0.245 180 I C 2.800 179.049 176.117 0.220 0.000 1.102 180 I CA 1.484 62.913 61.300 0.214 0.000 1.385 180 I CB -0.339 37.761 38.000 0.167 0.000 1.064 180 I HN 0.331 nan 8.210 nan 0.000 0.414 181 S N 1.398 117.239 115.700 0.235 0.000 2.383 181 S HA -0.083 4.420 4.470 0.055 0.000 0.227 181 S C 2.241 177.009 174.600 0.281 0.000 1.026 181 S CA 0.761 59.108 58.200 0.245 0.000 0.981 181 S CB -0.525 62.832 63.200 0.262 0.000 0.818 181 S HN 0.385 nan 8.310 nan 0.000 0.472 182 A N 2.162 125.175 122.820 0.322 0.000 1.877 182 A HA 0.138 4.491 4.320 0.055 0.000 0.216 182 A C 2.334 180.195 177.584 0.462 0.000 1.186 182 A CA 1.401 53.678 52.037 0.400 0.000 0.620 182 A CB -0.913 18.296 19.000 0.348 0.000 0.822 182 A HN 0.519 nan 8.150 nan 0.000 0.443 183 L N -1.324 120.104 121.223 0.342 0.000 2.017 183 L HA -0.173 4.200 4.340 0.055 0.000 0.208 183 L C 2.587 179.639 176.870 0.302 0.000 1.073 183 L CA 1.353 56.375 54.840 0.304 0.000 0.745 183 L CB -0.413 41.732 42.059 0.143 0.000 0.894 183 L HN 0.465 nan 8.230 nan 0.000 0.432 184 L N -0.580 120.769 121.223 0.209 0.000 2.072 184 L HA -0.134 4.239 4.340 0.055 0.000 0.205 184 L C 2.799 179.716 176.870 0.079 0.000 1.079 184 L CA 1.981 56.906 54.840 0.141 0.000 0.752 184 L CB -0.465 41.656 42.059 0.103 0.000 0.906 184 L HN 0.341 nan 8.230 nan 0.000 0.436 185 S N -1.142 114.608 115.700 0.084 0.000 2.383 185 S HA -0.072 4.431 4.470 0.055 0.000 0.227 185 S C 2.124 176.601 174.600 -0.204 0.000 1.026 185 S CA 0.769 58.950 58.200 -0.033 0.000 0.981 185 S CB -1.532 61.710 63.200 0.071 0.000 0.818 185 S HN 0.454 nan 8.310 nan 0.000 0.472 186 G N 0.407 109.165 108.800 -0.071 0.000 2.421 186 G HA2 -0.216 3.777 3.960 0.055 0.000 0.216 186 G HA3 -0.216 3.777 3.960 0.055 0.000 0.216 186 G C 1.277 175.625 174.900 -0.921 0.000 1.171 186 G CA 0.930 45.794 45.100 -0.392 0.000 0.775 186 G HN 0.583 nan 8.290 nan 0.000 0.543 187 Y N 1.243 121.158 120.300 -0.641 0.000 2.128 187 Y HA -0.174 4.410 4.550 0.056 0.000 0.284 187 Y C 2.841 178.350 175.900 -0.651 0.000 1.154 187 Y CA 1.911 59.634 58.100 -0.628 0.000 1.149 187 Y CB -0.356 38.024 38.460 -0.134 0.000 0.976 187 Y HN 0.042 nan 8.280 nan 0.000 0.505 188 V N 0.382 119.930 119.914 -0.612 0.000 2.358 188 V HA -0.290 3.863 4.120 0.055 0.000 0.246 188 V C 2.327 177.786 176.094 -1.058 0.000 1.047 188 V CA 2.004 63.787 62.300 -0.861 0.000 1.035 188 V CB -0.879 30.566 31.823 -0.630 0.000 0.658 188 V HN 0.392 nan 8.190 nan 0.000 0.452 189 Q N 1.425 120.658 119.800 -0.945 0.000 2.045 189 Q HA -0.298 4.075 4.340 0.055 0.000 0.206 189 Q C 2.205 177.635 176.000 -0.949 0.000 0.991 189 Q CA 2.689 57.891 55.803 -1.001 0.000 0.851 189 Q CB -0.440 27.451 28.738 -1.412 0.000 0.911 189 Q HN 0.843 nan 8.270 nan 0.000 0.418 190 Q N -0.463 118.678 119.800 -1.098 0.000 2.167 190 Q HA -0.122 4.251 4.340 0.055 0.000 0.202 190 Q C 1.780 177.424 176.000 -0.592 0.000 0.970 190 Q CA 1.748 57.078 55.803 -0.789 0.000 0.855 190 Q CB -0.350 27.783 28.738 -1.008 0.000 0.911 190 Q HN 0.162 nan 8.270 nan 0.000 0.438 191 K N 0.563 120.511 120.400 -0.752 0.000 2.057 191 K HA -0.011 4.342 4.320 0.055 0.000 0.207 191 K C 1.560 178.071 176.600 -0.149 0.000 1.049 191 K CA 1.649 57.627 56.287 -0.515 0.000 0.931 191 K CB -0.433 31.637 32.500 -0.718 0.000 0.714 191 K HN 0.443 nan 8.250 nan 0.000 0.440 192 F N -1.163 118.564 119.950 -0.371 0.000 2.335 192 F HA -0.003 4.557 4.527 0.054 0.000 0.296 192 F C 1.421 177.069 175.800 -0.253 0.000 1.091 192 F CA 0.386 58.213 58.000 -0.288 0.000 1.399 192 F CB 0.383 39.200 39.000 -0.305 0.000 1.067 192 F HN -0.042 nan 8.300 nan 0.000 0.520 193 S N -1.016 114.621 115.700 -0.105 0.000 2.787 193 S HA 0.418 4.921 4.470 0.055 0.000 0.255 193 S C 0.310 174.861 174.600 -0.081 0.000 1.051 193 S CA 0.282 58.417 58.200 -0.107 0.000 1.124 193 S CB 1.138 64.252 63.200 -0.144 0.000 1.104 193 S HN 0.516 nan 8.310 nan 0.000 0.623 194 G N 2.931 111.656 108.800 -0.124 0.000 2.712 194 G HA2 -0.104 3.889 3.960 0.055 0.000 0.683 194 G HA3 -0.104 3.889 3.960 0.055 0.000 0.683 194 G C -2.857 172.009 174.900 -0.057 0.000 1.320 194 G CA -0.432 44.630 45.100 -0.065 0.000 0.847 194 G HN 0.019 nan 8.290 nan 0.000 0.553 195 P HA 0.140 nan 4.420 nan 0.000 0.255 195 P C -0.006 177.115 177.300 -0.299 0.000 1.248 195 P CA 0.529 63.517 63.100 -0.186 0.000 0.807 195 P CB 0.046 31.546 31.700 -0.334 0.000 1.150 196 W N 2.500 123.873 121.300 0.123 0.000 2.226 196 W HA 0.423 5.116 4.660 0.056 0.000 0.379 196 W C 0.041 176.599 176.519 0.066 0.000 0.923 196 W CA -0.654 56.695 57.345 0.007 0.000 1.524 196 W CB -0.312 29.111 29.460 -0.060 0.000 1.552 196 W HN -0.094 nan 8.180 nan 0.000 0.337 197 F N 0.603 120.625 119.950 0.120 0.000 2.817 197 F HA 0.952 5.511 4.527 0.053 0.000 0.317 197 F C -0.153 175.846 175.800 0.333 0.000 1.168 197 F CA -1.512 56.526 58.000 0.064 0.000 0.911 197 F CB 0.908 39.886 39.000 -0.036 0.000 1.337 197 F HN 0.253 nan 8.300 nan 0.000 0.464 198 G N -0.802 108.389 108.800 0.652 0.000 2.451 198 G HA2 0.755 4.749 3.960 0.055 0.000 0.292 198 G HA3 0.755 4.749 3.960 0.055 0.000 0.292 198 G C -0.779 174.467 174.900 0.577 0.000 1.427 198 G CA 0.019 45.468 45.100 0.582 0.000 0.792 198 G HN 2.519 nan 8.290 nan 0.000 0.498 199 G N -1.816 107.097 108.800 0.188 0.000 2.479 199 G HA2 0.198 4.191 3.960 0.055 0.000 0.686 199 G HA3 0.198 4.191 3.960 0.055 0.000 0.686 199 G C 0.174 175.151 174.900 0.128 0.000 1.295 199 G CA -0.181 44.777 45.100 -0.236 0.000 0.922 199 G HN 1.306 nan 8.290 nan 0.000 0.582 200 L N 0.933 122.304 121.223 0.246 0.000 2.629 200 L HA 0.127 4.500 4.340 0.055 0.000 0.230 200 L C 2.717 179.889 176.870 0.502 0.000 1.151 200 L CA 0.839 55.891 54.840 0.353 0.000 0.924 200 L CB -0.339 41.898 42.059 0.297 0.000 1.137 200 L HN 0.746 nan 8.230 nan 0.000 0.457 201 T N -0.124 114.800 114.554 0.617 0.000 2.720 201 T HA -0.162 4.221 4.350 0.055 0.000 0.268 201 T C 1.938 177.088 174.700 0.750 0.000 1.037 201 T CA 1.621 64.188 62.100 0.778 0.000 1.144 201 T CB -0.245 69.078 68.868 0.757 0.000 0.864 201 T HN 0.584 nan 8.240 nan 0.000 0.444 202 G N 0.787 109.919 108.800 0.554 0.000 2.408 202 G HA2 -0.141 3.852 3.960 0.055 0.000 0.217 202 G HA3 -0.141 3.852 3.960 0.055 0.000 0.217 202 G C 1.687 176.861 174.900 0.456 0.000 1.150 202 G CA 0.711 46.084 45.100 0.456 0.000 0.776 202 G HN 0.443 nan 8.290 nan 0.000 0.542 203 V N 0.500 120.673 119.914 0.432 0.000 2.427 203 V HA -0.146 4.008 4.120 0.055 0.000 0.248 203 V C 2.997 179.339 176.094 0.413 0.000 1.051 203 V CA 1.322 63.864 62.300 0.404 0.000 1.048 203 V CB -0.211 31.845 31.823 0.388 0.000 0.666 203 V HN 0.246 nan 8.190 nan 0.000 0.456 204 V N -1.180 118.992 119.914 0.430 0.000 2.343 204 V HA -0.278 3.875 4.120 0.055 0.000 0.247 204 V C 2.179 178.370 176.094 0.163 0.000 1.051 204 V CA 2.009 64.460 62.300 0.252 0.000 1.036 204 V CB -0.787 31.089 31.823 0.088 0.000 0.654 204 V HN 0.507 nan 8.190 nan 0.000 0.451 205 Y N 0.700 121.162 120.300 0.269 0.000 2.114 205 Y HA -0.285 4.297 4.550 0.053 0.000 0.282 205 Y C 2.539 178.554 175.900 0.191 0.000 1.165 205 Y CA 1.880 60.121 58.100 0.235 0.000 1.148 205 Y CB -0.761 37.868 38.460 0.281 0.000 0.972 205 Y HN 0.205 nan 8.280 nan 0.000 0.504 206 A N -0.126 122.923 122.820 0.382 0.000 1.883 206 A HA -0.184 4.169 4.320 0.055 0.000 0.217 206 A C 2.246 179.995 177.584 0.275 0.000 1.186 206 A CA 1.775 53.996 52.037 0.308 0.000 0.624 206 A CB -1.111 18.061 19.000 0.286 0.000 0.822 206 A HN 0.486 nan 8.150 nan 0.000 0.444 207 L N -1.305 120.057 121.223 0.232 0.000 2.083 207 L HA -0.199 4.174 4.340 0.055 0.000 0.209 207 L C 2.881 179.855 176.870 0.173 0.000 1.083 207 L CA 1.398 56.351 54.840 0.188 0.000 0.752 207 L CB -0.454 41.688 42.059 0.139 0.000 0.899 207 L HN 0.431 nan 8.230 nan 0.000 0.433 208 M N -0.657 118.990 119.600 0.078 0.000 2.086 208 M HA -0.145 4.368 4.480 0.055 0.000 0.261 208 M C 2.355 178.753 176.300 0.163 0.000 1.067 208 M CA 2.032 57.339 55.300 0.012 0.000 1.116 208 M CB -0.922 31.558 32.600 -0.201 0.000 1.348 208 M HN 0.356 nan 8.290 nan 0.000 0.407 209 G N -0.962 107.962 108.800 0.207 0.000 2.440 209 G HA2 -0.279 3.714 3.960 0.055 0.000 0.218 209 G HA3 -0.279 3.714 3.960 0.055 0.000 0.218 209 G C 1.346 176.442 174.900 0.326 0.000 1.154 209 G CA 0.830 46.104 45.100 0.289 0.000 0.767 209 G HN 0.435 nan 8.290 nan 0.000 0.552 210 Y N 0.993 121.409 120.300 0.194 0.000 2.089 210 Y HA -0.130 4.452 4.550 0.055 0.000 0.282 210 Y C 2.932 178.912 175.900 0.132 0.000 1.139 210 Y CA 1.867 60.059 58.100 0.153 0.000 1.123 210 Y CB -0.374 38.155 38.460 0.115 0.000 0.980 210 Y HN 0.031 nan 8.280 nan 0.000 0.493 211 V N -0.617 119.460 119.914 0.272 0.000 2.343 211 V HA -0.302 3.851 4.120 0.055 0.000 0.247 211 V C 2.027 178.193 176.094 0.121 0.000 1.051 211 V CA 2.033 64.432 62.300 0.165 0.000 1.036 211 V CB -1.037 30.882 31.823 0.160 0.000 0.654 211 V HN 0.737 nan 8.190 nan 0.000 0.451 212 W N 0.409 121.723 121.300 0.023 0.000 2.354 212 W HA -0.192 4.502 4.660 0.057 0.000 0.315 212 W C 2.136 178.657 176.519 0.003 0.000 1.206 212 W CA 1.800 59.164 57.345 0.032 0.000 1.290 212 W CB -0.432 29.047 29.460 0.031 0.000 1.152 212 W HN 0.212 nan 8.180 nan 0.000 0.489 213 L N 1.513 122.668 121.223 -0.113 0.000 2.093 213 L HA -0.043 4.330 4.340 0.055 0.000 0.208 213 L C 2.565 179.205 176.870 -0.383 0.000 1.085 213 L CA 2.120 56.707 54.840 -0.422 0.000 0.755 213 L CB -1.138 40.887 42.059 -0.056 0.000 0.904 213 L HN -0.033 nan 8.230 nan 0.000 0.435 214 R N -0.200 120.089 120.500 -0.352 0.000 2.081 214 R HA -0.070 4.303 4.340 0.055 0.000 0.235 214 R C 2.166 178.338 176.300 -0.214 0.000 1.131 214 R CA 1.614 57.515 56.100 -0.332 0.000 0.960 214 R CB -1.160 28.868 30.300 -0.454 0.000 0.856 214 R HN 0.451 nan 8.270 nan 0.000 0.436 215 G N -0.673 108.021 108.800 -0.176 0.000 2.421 215 G HA2 -0.235 3.759 3.960 0.055 0.000 0.217 215 G HA3 -0.235 3.759 3.960 0.055 0.000 0.217 215 G C 1.400 176.176 174.900 -0.207 0.000 1.143 215 G CA 0.692 45.739 45.100 -0.090 0.000 0.784 215 G HN 0.393 nan 8.290 nan 0.000 0.541 216 E N 0.254 120.215 120.200 -0.399 0.000 2.158 216 E HA 0.075 4.458 4.350 0.055 0.000 0.191 216 E C 2.545 178.975 176.600 -0.283 0.000 0.982 216 E CA 0.669 56.807 56.400 -0.435 0.000 0.823 216 E CB -0.016 29.175 29.700 -0.848 0.000 0.766 216 E HN 0.377 nan 8.360 nan 0.000 0.468 217 R N -0.828 119.520 120.500 -0.254 0.000 2.254 217 R HA 0.121 4.494 4.340 0.055 0.000 0.193 217 R C -0.012 176.212 176.300 -0.127 0.000 0.929 217 R CA 0.818 56.821 56.100 -0.162 0.000 1.038 217 R CB 0.584 30.805 30.300 -0.133 0.000 1.009 217 R HN -0.038 nan 8.270 nan 0.000 0.512 218 D N -0.384 119.937 120.400 -0.132 0.000 2.846 218 D HA 0.171 4.844 4.640 0.055 0.000 0.279 218 D C -2.185 174.067 176.300 -0.080 0.000 1.222 218 D CA -2.027 51.914 54.000 -0.098 0.000 0.769 218 D CB 1.105 41.849 40.800 -0.094 0.000 1.299 218 D HN -0.227 nan 8.370 nan 0.000 0.537 219 P HA -0.178 nan 4.420 nan 0.000 0.217 219 P C 1.379 178.648 177.300 -0.051 0.000 1.151 219 P CA 1.751 64.800 63.100 -0.085 0.000 0.849 219 P CB 0.151 31.787 31.700 -0.105 0.000 0.787 220 Q N -0.123 119.651 119.800 -0.044 0.000 2.515 220 Q HA -0.015 4.358 4.340 0.055 0.000 0.214 220 Q C 1.883 177.877 176.000 -0.010 0.000 0.971 220 Q CA 1.444 57.231 55.803 -0.027 0.000 0.952 220 Q CB -1.534 27.186 28.738 -0.029 0.000 0.999 220 Q HN 0.491 nan 8.270 nan 0.000 0.524 221 S N -2.836 112.863 115.700 -0.002 0.000 2.478 221 S HA 0.376 4.879 4.470 0.055 0.000 0.222 221 S C 2.027 176.651 174.600 0.039 0.000 1.008 221 S CA 1.034 59.244 58.200 0.016 0.000 0.928 221 S CB 0.130 63.337 63.200 0.012 0.000 0.781 221 S HN 1.714 nan 8.310 nan 0.000 0.518 222 G N 0.913 109.753 108.800 0.066 0.000 2.199 222 G HA2 -0.183 3.810 3.960 0.055 0.000 0.254 222 G HA3 -0.183 3.810 3.960 0.055 0.000 0.254 222 G C -0.016 174.977 174.900 0.155 0.000 0.982 222 G CA 0.219 45.383 45.100 0.107 0.000 0.632 222 G HN 0.498 nan 8.290 nan 0.000 0.529 223 I N 1.193 121.842 120.570 0.133 0.000 2.339 223 I HA 0.650 4.853 4.170 0.055 0.000 0.290 223 I C 0.204 176.429 176.117 0.181 0.000 0.994 223 I CA -0.899 60.452 61.300 0.085 0.000 1.191 223 I CB 0.535 38.575 38.000 0.066 0.000 1.343 223 I HN 0.391 nan 8.210 nan 0.000 0.458 224 Y N 5.221 125.517 120.300 -0.006 0.000 2.677 224 Y HA 0.589 5.172 4.550 0.055 0.000 0.334 224 Y C -1.938 174.015 175.900 0.089 0.000 1.196 224 Y CA -1.434 56.672 58.100 0.010 0.000 1.059 224 Y CB 1.167 39.623 38.460 -0.007 0.000 1.315 224 Y HN 0.244 nan 8.280 nan 0.000 0.455 225 L N 3.446 124.811 121.223 0.238 0.000 2.264 225 L HA 0.401 4.774 4.340 0.055 0.000 0.287 225 L C 0.100 177.187 176.870 0.361 0.000 1.039 225 L CA -0.293 54.700 54.840 0.255 0.000 0.829 225 L CB 1.097 43.370 42.059 0.358 0.000 1.211 225 L HN 0.824 nan 8.230 nan 0.000 0.427 226 Q N 3.197 123.170 119.800 0.289 0.000 2.349 226 Q HA -0.019 4.354 4.340 0.055 0.000 0.287 226 Q C 1.097 177.266 176.000 0.280 0.000 1.044 226 Q CA 0.348 56.367 55.803 0.359 0.000 0.918 226 Q CB 0.784 29.688 28.738 0.277 0.000 1.242 226 Q HN 0.675 nan 8.270 nan 0.000 0.405 227 R N 2.320 122.964 120.500 0.240 0.000 2.162 227 R HA -0.282 4.091 4.340 0.055 0.000 0.245 227 R C 1.935 178.325 176.300 0.151 0.000 1.129 227 R CA 2.053 58.258 56.100 0.174 0.000 0.940 227 R CB -0.823 29.555 30.300 0.130 0.000 0.875 227 R HN 0.957 nan 8.270 nan 0.000 0.437 228 G N 0.484 109.386 108.800 0.170 0.000 2.440 228 G HA2 -0.244 3.749 3.960 0.055 0.000 0.218 228 G HA3 -0.244 3.749 3.960 0.055 0.000 0.218 228 G C 1.397 176.474 174.900 0.296 0.000 1.154 228 G CA 0.699 45.923 45.100 0.207 0.000 0.767 228 G HN 0.207 nan 8.290 nan 0.000 0.552 229 L N 0.110 121.516 121.223 0.305 0.000 2.291 229 L HA 0.110 4.483 4.340 0.055 0.000 0.214 229 L C 2.748 179.816 176.870 0.330 0.000 1.120 229 L CA 0.104 55.181 54.840 0.395 0.000 0.799 229 L CB -0.261 41.992 42.059 0.323 0.000 0.925 229 L HN 0.218 nan 8.230 nan 0.000 0.446 230 I N -0.164 120.527 120.570 0.200 0.000 2.163 230 I HA -0.320 3.883 4.170 0.055 0.000 0.243 230 I C 2.436 178.555 176.117 0.002 0.000 1.085 230 I CA 1.175 62.526 61.300 0.086 0.000 1.347 230 I CB -0.221 37.824 38.000 0.076 0.000 1.044 230 I HN 0.177 nan 8.210 nan 0.000 0.408 231 I N 0.598 121.125 120.570 -0.072 0.000 2.163 231 I HA -0.301 3.902 4.170 0.055 0.000 0.243 231 I C 2.539 178.487 176.117 -0.282 0.000 1.085 231 I CA 2.150 63.285 61.300 -0.275 0.000 1.347 231 I CB -1.299 36.382 38.000 -0.531 0.000 1.044 231 I HN 0.151 nan 8.210 nan 0.000 0.408 232 F N 1.021 121.079 119.950 0.180 0.000 2.259 232 F HA -0.029 4.530 4.527 0.053 0.000 0.298 232 F C 2.607 178.653 175.800 0.409 0.000 1.088 232 F CA 0.906 59.072 58.000 0.275 0.000 1.358 232 F CB -0.729 38.426 39.000 0.258 0.000 1.040 232 F HN -0.004 nan 8.300 nan 0.000 0.505 233 A N 0.622 123.690 122.820 0.415 0.000 1.908 233 A HA -0.160 4.193 4.320 0.055 0.000 0.218 233 A C 2.208 179.817 177.584 0.042 0.000 1.181 233 A CA 1.487 53.503 52.037 -0.036 0.000 0.627 233 A CB -1.092 17.714 19.000 -0.324 0.000 0.818 233 A HN 0.399 nan 8.150 nan 0.000 0.445 234 L N -0.714 120.517 121.223 0.012 0.000 2.083 234 L HA -0.174 4.199 4.340 0.055 0.000 0.209 234 L C 2.472 179.379 176.870 0.062 0.000 1.083 234 L CA 1.192 56.023 54.840 -0.016 0.000 0.752 234 L CB -0.463 41.551 42.059 -0.076 0.000 0.899 234 L HN 0.391 nan 8.230 nan 0.000 0.433 235 I N -1.530 119.112 120.570 0.120 0.000 2.252 235 I HA -0.313 3.891 4.170 0.055 0.000 0.245 235 I C 2.372 178.619 176.117 0.217 0.000 1.102 235 I CA 1.478 62.870 61.300 0.153 0.000 1.385 235 I CB -0.303 37.811 38.000 0.189 0.000 1.064 235 I HN 0.413 nan 8.210 nan 0.000 0.414 236 W N 1.768 123.133 121.300 0.109 0.000 2.358 236 W HA -0.177 4.517 4.660 0.056 0.000 0.303 236 W C 2.218 178.752 176.519 0.025 0.000 1.208 236 W CA 1.507 58.912 57.345 0.099 0.000 1.274 236 W CB -0.145 29.444 29.460 0.216 0.000 1.138 236 W HN -0.018 nan 8.180 nan 0.000 0.515 237 I N -0.310 120.312 120.570 0.086 0.000 2.142 237 I HA -0.335 3.868 4.170 0.055 0.000 0.240 237 I C 2.252 178.386 176.117 0.029 0.000 1.078 237 I CA 1.462 62.710 61.300 -0.086 0.000 1.343 237 I CB -1.072 36.911 38.000 -0.028 0.000 1.046 237 I HN -0.204 nan 8.210 nan 0.000 0.405 238 V N 1.200 121.174 119.914 0.101 0.000 2.324 238 V HA -0.367 3.786 4.120 0.055 0.000 0.250 238 V C 2.729 178.981 176.094 0.262 0.000 1.060 238 V CA 2.107 64.558 62.300 0.251 0.000 1.042 238 V CB -1.100 30.839 31.823 0.194 0.000 0.650 238 V HN 0.535 nan 8.190 nan 0.000 0.450 239 A N 0.254 123.127 122.820 0.088 0.000 1.908 239 A HA -0.150 4.203 4.320 0.055 0.000 0.218 239 A C 2.388 179.993 177.584 0.036 0.000 1.181 239 A CA 2.215 54.270 52.037 0.030 0.000 0.627 239 A CB -1.115 17.901 19.000 0.028 0.000 0.818 239 A HN 0.559 nan 8.150 nan 0.000 0.445 240 G N -2.378 106.387 108.800 -0.058 0.000 2.426 240 G HA2 -0.179 3.814 3.960 0.055 0.000 0.214 240 G HA3 -0.179 3.814 3.960 0.055 0.000 0.214 240 G C 1.471 176.440 174.900 0.116 0.000 1.156 240 G CA 0.658 45.749 45.100 -0.016 0.000 0.802 240 G HN 0.606 nan 8.290 nan 0.000 0.534 241 W N 0.873 122.128 121.300 -0.076 0.000 2.363 241 W HA 0.020 4.712 4.660 0.053 0.000 0.296 241 W C 0.831 177.105 176.519 -0.409 0.000 1.212 241 W CA 0.662 57.874 57.345 -0.221 0.000 1.260 241 W CB -0.156 29.072 29.460 -0.387 0.000 1.131 241 W HN 0.234 nan 8.180 nan 0.000 0.530 242 F N 1.492 121.555 119.950 0.187 0.000 2.639 242 F HA 0.097 4.655 4.527 0.052 0.000 0.300 242 F C 0.216 176.008 175.800 -0.012 0.000 1.109 242 F CA 0.176 58.224 58.000 0.080 0.000 1.335 242 F CB -0.488 38.566 39.000 0.089 0.000 1.014 242 F HN -0.254 nan 8.300 nan 0.000 0.537 243 D N 0.543 120.989 120.400 0.075 0.000 2.751 243 D HA -0.225 4.448 4.640 0.055 0.000 0.233 243 D C 1.066 177.374 176.300 0.013 0.000 1.149 243 D CA 0.531 54.551 54.000 0.032 0.000 0.682 243 D CB -1.513 39.284 40.800 -0.004 0.000 1.068 243 D HN 0.373 nan 8.370 nan 0.000 0.429 244 L N -1.453 119.745 121.223 -0.041 0.000 2.633 244 L HA -0.061 4.312 4.340 0.055 0.000 0.235 244 L C 1.305 177.856 176.870 -0.532 0.000 1.163 244 L CA 0.688 55.370 54.840 -0.263 0.000 0.859 244 L CB -0.281 41.568 42.059 -0.350 0.000 0.973 244 L HN 0.045 nan 8.230 nan 0.000 0.451 245 F N -1.560 118.411 119.950 0.035 0.000 2.856 245 F HA 0.325 4.870 4.527 0.030 0.000 0.338 245 F C 1.669 177.484 175.800 0.026 0.000 1.100 245 F CA 0.232 58.254 58.000 0.037 0.000 1.150 245 F CB 0.520 39.549 39.000 0.048 0.000 1.101 245 F HN 0.022 nan 8.300 nan 0.000 0.548 246 G N 0.709 109.589 108.800 0.133 0.000 2.328 246 G HA2 -0.312 3.681 3.960 0.055 0.000 0.256 246 G HA3 -0.312 3.681 3.960 0.055 0.000 0.256 246 G C 0.561 175.490 174.900 0.047 0.000 1.014 246 G CA 0.577 45.720 45.100 0.072 0.000 0.620 246 G HN 0.548 nan 8.290 nan 0.000 0.530 247 M N 1.065 120.711 119.600 0.076 0.000 2.808 247 M HA 0.821 5.334 4.480 0.055 0.000 0.225 247 M C 0.410 176.703 176.300 -0.012 0.000 1.103 247 M CA 0.471 55.776 55.300 0.009 0.000 0.982 247 M CB -0.147 32.460 32.600 0.012 0.000 1.314 247 M HN 1.708 nan 8.290 nan 0.000 0.505 248 S N 0.596 116.287 115.700 -0.015 0.000 2.600 248 S HA 0.927 5.430 4.470 0.055 0.000 0.300 248 S C -0.092 174.466 174.600 -0.070 0.000 1.087 248 S CA -0.822 57.380 58.200 0.003 0.000 0.965 248 S CB 1.301 64.530 63.200 0.048 0.000 1.089 248 S HN 0.762 nan 8.310 nan 0.000 0.496 249 M N 1.899 121.461 119.600 -0.063 0.000 2.157 249 M HA 0.431 4.944 4.480 0.055 0.000 0.304 249 M C 0.772 176.750 176.300 -0.537 0.000 1.171 249 M CA -0.467 54.667 55.300 -0.278 0.000 1.157 249 M CB 0.286 32.733 32.600 -0.254 0.000 1.403 249 M HN 0.919 nan 8.290 nan 0.000 0.473 250 A N 1.423 123.936 122.820 -0.512 0.000 2.511 250 A HA 0.059 4.412 4.320 0.055 0.000 0.242 250 A C 0.722 177.853 177.584 -0.755 0.000 1.069 250 A CA -0.441 51.306 52.037 -0.484 0.000 0.763 250 A CB -0.047 18.801 19.000 -0.253 0.000 1.001 250 A HN 0.909 nan 8.150 nan 0.000 0.498 251 N N 2.368 120.621 118.700 -0.745 0.000 2.289 251 N HA -0.124 4.649 4.740 0.055 0.000 0.184 251 N C 1.859 177.077 175.510 -0.486 0.000 1.016 251 N CA 1.580 54.096 53.050 -0.890 0.000 0.872 251 N CB -0.345 37.244 38.487 -1.498 0.000 0.973 251 N HN 0.814 nan 8.380 nan 0.000 0.433 252 G N 0.524 109.172 108.800 -0.253 0.000 2.422 252 G HA2 -0.183 3.810 3.960 0.055 0.000 0.218 252 G HA3 -0.183 3.810 3.960 0.055 0.000 0.218 252 G C 1.640 176.414 174.900 -0.211 0.000 1.146 252 G CA 1.058 46.132 45.100 -0.044 0.000 0.769 252 G HN 0.434 nan 8.290 nan 0.000 0.547 253 A N 0.453 123.052 122.820 -0.368 0.000 1.898 253 A HA -0.009 4.344 4.320 0.055 0.000 0.216 253 A C 1.998 179.434 177.584 -0.246 0.000 1.181 253 A CA 1.696 53.514 52.037 -0.366 0.000 0.620 253 A CB -0.736 17.986 19.000 -0.464 0.000 0.819 253 A HN 0.576 nan 8.150 nan 0.000 0.442 254 H N -0.502 118.348 119.070 -0.367 0.000 2.319 254 H HA -0.107 4.481 4.556 0.053 0.000 0.299 254 H C 1.997 177.074 175.328 -0.418 0.000 1.092 254 H CA 1.464 57.101 56.048 -0.686 0.000 1.302 254 H CB -0.169 29.082 29.762 -0.851 0.000 1.373 254 H HN 0.437 nan 8.280 nan 0.000 0.497 255 I N 0.668 121.226 120.570 -0.020 0.000 2.226 255 I HA -0.279 3.925 4.170 0.055 0.000 0.245 255 I C 2.812 178.966 176.117 0.061 0.000 1.100 255 I CA 0.803 62.155 61.300 0.086 0.000 1.374 255 I CB -0.313 37.764 38.000 0.127 0.000 1.057 255 I HN 0.321 nan 8.210 nan 0.000 0.413 256 A N 0.961 123.785 122.820 0.007 0.000 1.883 256 A HA -0.165 4.188 4.320 0.055 0.000 0.217 256 A C 2.449 180.084 177.584 0.084 0.000 1.186 256 A CA 2.063 54.115 52.037 0.025 0.000 0.624 256 A CB -1.505 17.474 19.000 -0.034 0.000 0.822 256 A HN 0.462 nan 8.150 nan 0.000 0.444 257 G N -0.282 108.576 108.800 0.097 0.000 2.421 257 G HA2 -0.159 3.834 3.960 0.055 0.000 0.216 257 G HA3 -0.159 3.834 3.960 0.055 0.000 0.216 257 G C 1.501 176.548 174.900 0.246 0.000 1.171 257 G CA 1.220 46.438 45.100 0.195 0.000 0.775 257 G HN 0.531 nan 8.290 nan 0.000 0.543 258 L N 1.440 122.817 121.223 0.257 0.000 2.042 258 L HA 0.094 4.467 4.340 0.055 0.000 0.210 258 L C 3.032 180.035 176.870 0.222 0.000 1.076 258 L CA 2.206 57.222 54.840 0.295 0.000 0.749 258 L CB -0.699 41.550 42.059 0.317 0.000 0.893 258 L HN 0.238 nan 8.230 nan 0.000 0.432 259 A N -1.157 121.766 122.820 0.172 0.000 1.902 259 A HA -0.148 4.205 4.320 0.055 0.000 0.217 259 A C 2.264 179.943 177.584 0.158 0.000 1.181 259 A CA 1.967 54.089 52.037 0.142 0.000 0.623 259 A CB -1.121 17.941 19.000 0.104 0.000 0.818 259 A HN 0.316 nan 8.150 nan 0.000 0.443 260 V N -0.044 119.972 119.914 0.170 0.000 2.287 260 V HA -0.219 3.934 4.120 0.055 0.000 0.248 260 V C 2.835 179.065 176.094 0.228 0.000 1.053 260 V CA 2.101 64.511 62.300 0.183 0.000 1.027 260 V CB -1.517 30.416 31.823 0.182 0.000 0.646 260 V HN 0.614 nan 8.190 nan 0.000 0.447 261 G N -0.365 108.591 108.800 0.260 0.000 2.421 261 G HA2 -0.209 3.784 3.960 0.055 0.000 0.216 261 G HA3 -0.209 3.784 3.960 0.055 0.000 0.216 261 G C 1.593 176.697 174.900 0.340 0.000 1.171 261 G CA 1.022 46.323 45.100 0.335 0.000 0.775 261 G HN 0.461 nan 8.290 nan 0.000 0.543 262 L N 0.645 122.027 121.223 0.265 0.000 2.046 262 L HA -0.055 4.318 4.340 0.055 0.000 0.208 262 L C 3.435 180.440 176.870 0.225 0.000 1.077 262 L CA 1.038 56.016 54.840 0.230 0.000 0.747 262 L CB -0.466 41.712 42.059 0.199 0.000 0.896 262 L HN 0.308 nan 8.230 nan 0.000 0.432 263 A N -0.057 122.889 122.820 0.211 0.000 1.877 263 A HA -0.236 4.117 4.320 0.055 0.000 0.216 263 A C 2.308 180.064 177.584 0.287 0.000 1.186 263 A CA 1.863 54.035 52.037 0.225 0.000 0.620 263 A CB -0.505 18.597 19.000 0.170 0.000 0.822 263 A HN 0.347 nan 8.150 nan 0.000 0.443 264 M N -0.621 119.154 119.600 0.291 0.000 2.159 264 M HA -0.128 4.385 4.480 0.055 0.000 0.263 264 M C 2.495 179.013 176.300 0.363 0.000 1.063 264 M CA 1.359 56.855 55.300 0.328 0.000 1.110 264 M CB -0.400 32.400 32.600 0.334 0.000 1.374 264 M HN 0.490 nan 8.290 nan 0.000 0.411 265 A N 0.080 123.061 122.820 0.270 0.000 1.930 265 A HA -0.170 4.183 4.320 0.055 0.000 0.217 265 A C 1.977 179.571 177.584 0.016 0.000 1.175 265 A CA 1.167 53.127 52.037 -0.128 0.000 0.627 265 A CB -0.912 17.852 19.000 -0.394 0.000 0.815 265 A HN 0.503 nan 8.150 nan 0.000 0.443 266 F N 0.837 120.781 119.950 -0.009 0.000 2.095 266 F HA -0.179 4.381 4.527 0.055 0.000 0.298 266 F C 2.228 178.036 175.800 0.014 0.000 1.104 266 F CA 2.037 60.035 58.000 -0.002 0.000 1.232 266 F CB -0.495 38.523 39.000 0.029 0.000 0.987 266 F HN 0.027 nan 8.300 nan 0.000 0.475 267 V N 0.596 120.518 119.914 0.013 0.000 2.343 267 V HA -0.306 3.847 4.120 0.055 0.000 0.247 267 V C 1.999 178.036 176.094 -0.095 0.000 1.051 267 V CA 2.336 64.587 62.300 -0.082 0.000 1.036 267 V CB -0.722 31.149 31.823 0.081 0.000 0.654 267 V HN 0.287 nan 8.190 nan 0.000 0.451 268 D N -0.350 120.047 120.400 -0.006 0.000 2.219 268 D HA -0.080 4.593 4.640 0.055 0.000 0.205 268 D C 2.352 178.610 176.300 -0.069 0.000 0.970 268 D CA 1.256 55.260 54.000 0.006 0.000 0.851 268 D CB -0.090 40.777 40.800 0.110 0.000 0.943 268 D HN 0.378 nan 8.370 nan 0.000 0.488 269 S N -0.131 115.488 115.700 -0.135 0.000 2.446 269 S HA 0.078 4.581 4.470 0.055 0.000 0.225 269 S C 2.062 176.550 174.600 -0.187 0.000 1.016 269 S CA 0.103 58.211 58.200 -0.154 0.000 0.943 269 S CB 0.244 63.350 63.200 -0.157 0.000 0.786 269 S HN 0.229 nan 8.310 nan 0.000 0.508 270 L N 1.140 122.198 121.223 -0.274 0.000 2.007 270 L HA -0.019 4.354 4.340 0.055 0.000 0.205 270 L C 1.422 178.207 176.870 -0.143 0.000 1.073 270 L CA 0.675 55.363 54.840 -0.254 0.000 0.744 270 L CB -0.818 41.035 42.059 -0.345 0.000 0.898 270 L HN 0.277 nan 8.230 nan 0.000 0.435 271 N N 0.000 118.630 118.700 -0.116 0.000 1.763 271 N HA 0.000 4.773 4.740 0.055 0.000 0.220 271 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 271 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667