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 3bxh_1_A DATA FIRST_RESID 93 DATA SEQUENCE GLTLLEKTLK ERLNLKDAII VSGDSDQSPW VKKEMGRAAV ACMKKRFSGK DATA SEQUENCE NIVAVTGGTT IEAVAEMMTP DSKNRELLFV PARGGLGEDV KNQANTICAH DATA SEQUENCE MAEKASGTYR LLFVPGQLSQ GAYSSIIEEP SVKEVLNTIK SASMLVHGIG DATA SEQUENCE EAKTMAQRRN TPLEDLKKID DNDAVTEAFG YYFNADGEVV HKVHSVGMQL DATA SEQUENCE DDIDAIPDII AVAGGSSKAE AIEAYFKKPR NTVLVTDEGA AKKLLRDE 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.889 174.900 -0.018 0.000 0.946 93 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 94 L N 2.155 123.365 121.223 -0.021 0.000 2.439 94 L HA 0.441 4.781 4.340 0.000 0.000 0.269 94 L C 1.710 178.568 176.870 -0.020 0.000 1.179 94 L CA 0.111 54.937 54.840 -0.024 0.000 0.828 94 L CB 0.768 42.810 42.059 -0.029 0.000 1.106 94 L HN 0.824 nan 8.230 nan 0.000 0.467 95 T N -0.642 113.900 114.554 -0.020 0.000 2.748 95 T HA 0.117 4.467 4.350 0.000 0.000 0.304 95 T C 1.360 176.049 174.700 -0.019 0.000 1.041 95 T CA -0.462 61.628 62.100 -0.017 0.000 1.033 95 T CB 0.398 69.256 68.868 -0.016 0.000 0.995 95 T HN 0.530 nan 8.240 nan 0.000 0.536 96 L N 0.316 121.529 121.223 -0.017 0.000 2.083 96 L HA -0.029 4.311 4.340 0.000 0.000 0.209 96 L C 2.528 179.385 176.870 -0.021 0.000 1.083 96 L CA 1.154 55.983 54.840 -0.018 0.000 0.752 96 L CB -0.504 41.546 42.059 -0.014 0.000 0.899 96 L HN 0.692 nan 8.230 nan 0.000 0.433 97 L N 0.004 121.214 121.223 -0.020 0.000 2.046 97 L HA -0.249 4.091 4.340 0.000 0.000 0.208 97 L C 2.308 179.159 176.870 -0.031 0.000 1.077 97 L CA 1.823 56.649 54.840 -0.023 0.000 0.747 97 L CB -0.354 41.693 42.059 -0.020 0.000 0.896 97 L HN 0.222 nan 8.230 nan 0.000 0.432 98 E N -0.760 119.420 120.200 -0.033 0.000 2.072 98 E HA -0.265 4.085 4.350 0.000 0.000 0.191 98 E C 2.139 178.711 176.600 -0.047 0.000 0.985 98 E CA 1.254 57.628 56.400 -0.042 0.000 0.801 98 E CB -0.152 29.525 29.700 -0.039 0.000 0.750 98 E HN 0.415 nan 8.360 nan 0.000 0.452 99 K N 0.457 120.834 120.400 -0.038 0.000 2.057 99 K HA -0.139 4.181 4.320 0.000 0.000 0.207 99 K C 1.997 178.573 176.600 -0.040 0.000 1.049 99 K CA 1.661 57.926 56.287 -0.037 0.000 0.931 99 K CB -0.011 32.472 32.500 -0.029 0.000 0.714 99 K HN 0.025 nan 8.250 nan 0.000 0.440 100 T N 1.818 116.351 114.554 -0.036 0.000 2.777 100 T HA -0.131 4.219 4.350 0.000 0.000 0.266 100 T C 1.711 176.384 174.700 -0.045 0.000 1.040 100 T CA 1.098 63.177 62.100 -0.034 0.000 1.141 100 T CB -0.158 68.695 68.868 -0.026 0.000 0.868 100 T HN 0.134 nan 8.240 nan 0.000 0.444 101 L N 1.483 122.674 121.223 -0.054 0.000 2.046 101 L HA 0.014 4.354 4.340 0.000 0.000 0.208 101 L C 2.399 179.207 176.870 -0.104 0.000 1.077 101 L CA 1.804 56.600 54.840 -0.074 0.000 0.747 101 L CB -0.486 41.526 42.059 -0.079 0.000 0.896 101 L HN 0.120 nan 8.230 nan 0.000 0.432 102 K N -0.574 119.768 120.400 -0.098 0.000 2.032 102 K HA -0.275 4.045 4.320 0.000 0.000 0.209 102 K C 2.123 178.668 176.600 -0.092 0.000 1.048 102 K CA 1.983 58.204 56.287 -0.110 0.000 0.927 102 K CB -0.187 32.263 32.500 -0.084 0.000 0.712 102 K HN 0.457 nan 8.250 nan 0.000 0.441 103 E N 0.046 120.207 120.200 -0.065 0.000 2.047 103 E HA -0.218 4.132 4.350 0.000 0.000 0.191 103 E C 2.162 178.734 176.600 -0.048 0.000 0.987 103 E CA 1.093 57.464 56.400 -0.049 0.000 0.799 103 E CB 0.001 29.679 29.700 -0.036 0.000 0.752 103 E HN 0.137 nan 8.360 nan 0.000 0.449 104 R N 0.226 120.697 120.500 -0.048 0.000 2.081 104 R HA -0.025 4.315 4.340 0.000 0.000 0.235 104 R C 1.788 178.065 176.300 -0.038 0.000 1.131 104 R CA 1.326 57.405 56.100 -0.036 0.000 0.960 104 R CB -0.155 30.127 30.300 -0.030 0.000 0.856 104 R HN 0.242 nan 8.270 nan 0.000 0.436 105 L N 0.336 121.512 121.223 -0.080 0.000 2.607 105 L HA 0.190 4.530 4.340 0.000 0.000 0.228 105 L C -0.186 176.621 176.870 -0.106 0.000 1.123 105 L CA -0.206 54.575 54.840 -0.098 0.000 0.890 105 L CB -0.151 41.756 42.059 -0.254 0.000 1.103 105 L HN 0.250 nan 8.230 nan 0.000 0.468 106 N N 1.537 120.186 118.700 -0.085 0.000 2.714 106 N HA -0.166 4.574 4.740 0.000 0.000 0.253 106 N C -0.311 175.144 175.510 -0.091 0.000 1.024 106 N CA 0.760 53.771 53.050 -0.064 0.000 0.726 106 N CB -1.244 37.227 38.487 -0.026 0.000 0.908 106 N HN 0.330 nan 8.380 nan 0.000 0.542 107 L N 0.279 121.410 121.223 -0.154 0.000 2.418 107 L HA 0.171 4.511 4.340 0.000 0.000 0.265 107 L C 1.953 178.768 176.870 -0.093 0.000 1.143 107 L CA -0.315 54.416 54.840 -0.181 0.000 0.809 107 L CB 0.743 42.644 42.059 -0.264 0.000 1.124 107 L HN 0.110 nan 8.230 nan 0.000 0.456 108 K N 0.159 120.523 120.400 -0.061 0.000 2.097 108 K HA -0.102 4.218 4.320 0.000 0.000 0.205 108 K C -0.055 176.515 176.600 -0.051 0.000 1.050 108 K CA 1.335 57.599 56.287 -0.038 0.000 0.938 108 K CB 0.285 32.777 32.500 -0.013 0.000 0.718 108 K HN 0.625 nan 8.250 nan 0.000 0.442 109 D N -2.286 118.072 120.400 -0.069 0.000 2.648 109 D HA 0.422 5.062 4.640 0.000 0.000 0.244 109 D C -2.109 174.134 176.300 -0.095 0.000 1.244 109 D CA -0.386 53.571 54.000 -0.071 0.000 0.772 109 D CB 2.084 42.852 40.800 -0.053 0.000 1.379 109 D HN 0.147 nan 8.370 nan 0.000 0.428 110 A N 1.801 124.568 122.820 -0.088 0.000 2.355 110 A HA 0.804 5.124 4.320 0.000 0.000 0.317 110 A C -0.961 176.583 177.584 -0.067 0.000 1.094 110 A CA -0.512 51.468 52.037 -0.095 0.000 0.764 110 A CB 0.670 19.608 19.000 -0.104 0.000 1.230 110 A HN 0.443 nan 8.150 nan 0.000 0.448 111 I N 2.963 123.497 120.570 -0.061 0.000 2.439 111 I HA 0.381 4.551 4.170 0.000 0.000 0.285 111 I C -0.989 175.104 176.117 -0.041 0.000 1.021 111 I CA -0.113 61.159 61.300 -0.046 0.000 1.091 111 I CB 1.665 39.639 38.000 -0.043 0.000 1.242 111 I HN 0.504 nan 8.210 nan 0.000 0.439 112 I N 7.271 127.821 120.570 -0.034 0.000 2.382 112 I HA 0.349 4.519 4.170 0.000 0.000 0.286 112 I C 0.095 176.200 176.117 -0.020 0.000 1.002 112 I CA -0.952 60.330 61.300 -0.029 0.000 1.135 112 I CB 1.725 39.708 38.000 -0.029 0.000 1.288 112 I HN 0.293 nan 8.210 nan 0.000 0.448 113 V N 2.369 122.272 119.914 -0.018 0.000 2.997 113 V HA 0.526 4.646 4.120 0.000 0.000 0.311 113 V C 0.480 176.568 176.094 -0.009 0.000 1.066 113 V CA -0.369 61.926 62.300 -0.008 0.000 1.039 113 V CB 1.546 33.367 31.823 -0.003 0.000 1.081 113 V HN 0.691 nan 8.190 nan 0.000 0.467 114 S N 1.815 117.518 115.700 0.005 0.000 2.576 114 S HA 0.665 5.135 4.470 0.000 0.000 0.276 114 S C 0.503 175.095 174.600 -0.014 0.000 1.339 114 S CA 0.562 58.765 58.200 0.005 0.000 1.039 114 S CB 0.486 63.703 63.200 0.028 0.000 0.902 114 S HN 2.179 nan 8.310 nan 0.000 0.516 115 G N 1.668 110.451 108.800 -0.028 0.000 2.631 115 G HA2 -0.032 3.928 3.960 0.000 0.000 0.504 115 G HA3 -0.032 3.928 3.960 0.000 0.000 0.504 115 G C -1.438 173.406 174.900 -0.094 0.000 1.306 115 G CA -0.465 44.596 45.100 -0.065 0.000 0.897 115 G HN 0.725 nan 8.290 nan 0.000 0.520 116 D N -0.534 119.784 120.400 -0.137 0.000 2.462 116 D HA 0.560 5.200 4.640 0.000 0.000 0.245 116 D C 1.651 177.837 176.300 -0.191 0.000 1.122 116 D CA 0.365 54.288 54.000 -0.128 0.000 0.864 116 D CB 1.161 41.904 40.800 -0.095 0.000 1.098 116 D HN 0.806 nan 8.370 nan 0.000 0.541 117 S N 2.425 118.022 115.700 -0.171 0.000 2.469 117 S HA -0.162 4.309 4.470 0.000 0.000 0.238 117 S C 1.053 175.557 174.600 -0.160 0.000 0.998 117 S CA 0.673 58.756 58.200 -0.195 0.000 0.957 117 S CB 0.079 63.202 63.200 -0.128 0.000 0.764 117 S HN 0.405 nan 8.310 nan 0.000 0.514 118 D N 1.000 121.329 120.400 -0.119 0.000 2.277 118 D HA 0.037 4.677 4.640 0.000 0.000 0.208 118 D C 2.030 178.269 176.300 -0.102 0.000 0.962 118 D CA 0.725 54.672 54.000 -0.089 0.000 0.865 118 D CB -0.041 40.725 40.800 -0.058 0.000 0.939 118 D HN 0.435 nan 8.370 nan 0.000 0.510 119 Q N -0.442 119.273 119.800 -0.143 0.000 2.423 119 Q HA 0.180 4.520 4.340 0.000 0.000 0.231 119 Q C 0.181 176.037 176.000 -0.239 0.000 0.894 119 Q CA 0.423 56.140 55.803 -0.143 0.000 0.938 119 Q CB 0.836 29.506 28.738 -0.112 0.000 1.079 119 Q HN -0.031 nan 8.270 nan 0.000 0.552 120 S N 2.319 117.757 115.700 -0.437 0.000 2.622 120 S HA 0.292 4.762 4.470 0.000 0.000 0.283 120 S C -2.083 171.990 174.600 -0.877 0.000 1.197 120 S CA -1.018 56.597 58.200 -0.975 0.000 1.146 120 S CB 1.830 64.173 63.200 -1.428 0.000 1.007 120 S HN -0.033 nan 8.310 nan 0.000 0.478 121 P HA -0.089 nan 4.420 nan 0.000 0.218 121 P C 1.276 178.509 177.300 -0.112 0.000 1.148 121 P CA 0.800 63.795 63.100 -0.175 0.000 0.822 121 P CB -0.087 31.620 31.700 0.010 0.000 0.784 122 W N -1.155 120.148 121.300 0.004 0.000 2.468 122 W HA -0.044 4.616 4.660 0.000 0.000 0.262 122 W C 1.192 177.712 176.519 0.002 0.000 1.241 122 W CA 0.231 57.578 57.345 0.003 0.000 1.232 122 W CB -1.960 27.501 29.460 0.002 0.000 1.124 122 W HN -0.291 nan 8.180 nan 0.000 0.597 123 V N 1.935 121.608 119.914 -0.402 0.000 2.594 123 V HA -0.309 3.811 4.120 0.000 0.000 0.253 123 V C 2.759 178.807 176.094 -0.076 0.000 1.069 123 V CA 2.304 64.469 62.300 -0.226 0.000 1.082 123 V CB -0.956 30.669 31.823 -0.329 0.000 0.680 123 V HN 0.354 nan 8.190 nan 0.000 0.469 124 K N 0.421 120.781 120.400 -0.066 0.000 2.097 124 K HA -0.218 4.102 4.320 0.000 0.000 0.206 124 K C 2.164 178.774 176.600 0.016 0.000 1.049 124 K CA 1.495 57.769 56.287 -0.022 0.000 0.933 124 K CB -0.079 32.412 32.500 -0.016 0.000 0.717 124 K HN 0.445 nan 8.250 nan 0.000 0.442 125 K N 0.207 120.640 120.400 0.055 0.000 2.097 125 K HA -0.124 4.196 4.320 0.000 0.000 0.206 125 K C 1.953 178.590 176.600 0.061 0.000 1.049 125 K CA 1.201 57.531 56.287 0.071 0.000 0.933 125 K CB 0.018 32.587 32.500 0.115 0.000 0.717 125 K HN 0.165 nan 8.250 nan 0.000 0.442 126 E N 0.826 121.070 120.200 0.073 0.000 2.106 126 E HA -0.095 4.255 4.350 0.000 0.000 0.192 126 E C 2.016 178.629 176.600 0.022 0.000 0.984 126 E CA 1.031 57.465 56.400 0.056 0.000 0.806 126 E CB -0.119 29.628 29.700 0.080 0.000 0.750 126 E HN 0.361 nan 8.360 nan 0.000 0.458 127 M N 0.098 119.702 119.600 0.007 0.000 2.108 127 M HA -0.120 4.360 4.480 0.000 0.000 0.261 127 M C 2.353 178.650 176.300 -0.005 0.000 1.066 127 M CA 1.798 57.094 55.300 -0.007 0.000 1.107 127 M CB -0.708 31.883 32.600 -0.015 0.000 1.356 127 M HN 0.147 nan 8.290 nan 0.000 0.406 128 G N -0.032 108.769 108.800 0.002 0.000 2.446 128 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 128 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 128 G C 1.611 176.509 174.900 -0.004 0.000 1.168 128 G CA 0.919 46.018 45.100 -0.001 0.000 0.771 128 G HN 0.388 nan 8.290 nan 0.000 0.551 129 R N 0.528 121.031 120.500 0.005 0.000 2.081 129 R HA -0.009 4.331 4.340 0.000 0.000 0.235 129 R C 2.879 179.174 176.300 -0.007 0.000 1.131 129 R CA 1.479 57.581 56.100 0.003 0.000 0.960 129 R CB -0.385 29.924 30.300 0.014 0.000 0.856 129 R HN 0.309 nan 8.270 nan 0.000 0.436 130 A N 0.554 123.369 122.820 -0.008 0.000 1.930 130 A HA -0.064 4.256 4.320 0.000 0.000 0.217 130 A C 2.305 179.870 177.584 -0.032 0.000 1.175 130 A CA 1.551 53.577 52.037 -0.019 0.000 0.627 130 A CB -0.592 18.397 19.000 -0.017 0.000 0.815 130 A HN 0.524 nan 8.150 nan 0.000 0.443 131 A N -0.507 122.296 122.820 -0.029 0.000 1.898 131 A HA 0.008 4.328 4.320 0.000 0.000 0.216 131 A C 2.215 179.771 177.584 -0.047 0.000 1.181 131 A CA 1.718 53.733 52.037 -0.037 0.000 0.620 131 A CB -0.950 18.035 19.000 -0.025 0.000 0.819 131 A HN 0.372 nan 8.150 nan 0.000 0.442 132 V N -0.037 119.858 119.914 -0.032 0.000 2.332 132 V HA -0.284 3.836 4.120 0.000 0.000 0.248 132 V C 3.060 179.112 176.094 -0.069 0.000 1.055 132 V CA 2.031 64.313 62.300 -0.030 0.000 1.038 132 V CB -1.233 30.586 31.823 -0.006 0.000 0.651 132 V HN 0.622 nan 8.190 nan 0.000 0.450 133 A N -1.192 121.593 122.820 -0.057 0.000 1.933 133 A HA -0.258 4.062 4.320 0.000 0.000 0.218 133 A C 2.362 179.880 177.584 -0.111 0.000 1.175 133 A CA 2.181 54.178 52.037 -0.068 0.000 0.628 133 A CB -1.088 17.887 19.000 -0.041 0.000 0.814 133 A HN 0.596 nan 8.150 nan 0.000 0.444 134 C N -1.049 118.186 119.300 -0.109 0.000 2.432 134 C HA -0.129 4.331 4.460 0.000 0.000 0.277 134 C C 2.873 177.732 174.990 -0.218 0.000 1.249 134 C CA 1.410 60.351 59.018 -0.128 0.000 1.725 134 C CB -1.291 26.394 27.740 -0.092 0.000 2.028 134 C HN 0.660 nan 8.230 nan 0.000 0.477 135 M N 0.445 119.879 119.600 -0.275 0.000 2.080 135 M HA -0.212 4.268 4.480 0.000 0.000 0.260 135 M C 2.255 177.918 176.300 -1.062 0.000 1.068 135 M CA 1.861 56.834 55.300 -0.545 0.000 1.109 135 M CB -0.502 31.864 32.600 -0.391 0.000 1.342 135 M HN 0.353 nan 8.290 nan 0.000 0.405 136 K N -0.039 119.927 120.400 -0.723 0.000 2.103 136 K HA -0.136 4.184 4.320 0.000 0.000 0.207 136 K C 1.942 178.359 176.600 -0.305 0.000 1.048 136 K CA 0.952 56.921 56.287 -0.529 0.000 0.930 136 K CB -0.131 32.282 32.500 -0.145 0.000 0.716 136 K HN 0.227 nan 8.250 nan 0.000 0.444 137 K N 0.517 120.777 120.400 -0.235 0.000 2.211 137 K HA -0.077 4.243 4.320 0.000 0.000 0.203 137 K C 1.811 178.341 176.600 -0.117 0.000 1.050 137 K CA 0.983 57.193 56.287 -0.129 0.000 0.945 137 K CB 0.075 32.515 32.500 -0.100 0.000 0.732 137 K HN 0.172 nan 8.250 nan 0.000 0.451 138 R N -0.231 120.149 120.500 -0.199 0.000 2.290 138 R HA 0.128 4.469 4.340 0.000 0.000 0.197 138 R C 0.384 176.696 176.300 0.020 0.000 0.913 138 R CA -0.148 55.892 56.100 -0.101 0.000 1.040 138 R CB 0.005 30.239 30.300 -0.111 0.000 0.992 138 R HN 0.005 nan 8.270 nan 0.000 0.500 139 F N 1.555 121.499 119.950 -0.011 0.000 2.563 139 F HA 0.034 4.561 4.527 0.000 0.000 0.363 139 F C 1.346 177.134 175.800 -0.020 0.000 1.123 139 F CA -0.251 57.736 58.000 -0.021 0.000 1.307 139 F CB 0.258 39.247 39.000 -0.018 0.000 1.115 139 F HN -0.200 nan 8.300 nan 0.000 0.592 140 S N 0.966 116.773 115.700 0.178 0.000 2.690 140 S HA 0.457 4.927 4.470 0.000 0.000 0.285 140 S C 1.458 176.078 174.600 0.032 0.000 1.135 140 S CA -0.248 57.998 58.200 0.076 0.000 1.020 140 S CB 1.095 64.317 63.200 0.036 0.000 1.159 140 S HN 0.809 nan 8.310 nan 0.000 0.534 141 G N 0.183 108.988 108.800 0.007 0.000 2.442 141 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 141 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 141 G C 0.127 174.994 174.900 -0.055 0.000 1.141 141 G CA 0.993 46.083 45.100 -0.016 0.000 0.763 141 G HN 0.461 nan 8.290 nan 0.000 0.554 142 K N 0.391 120.753 120.400 -0.064 0.000 2.427 142 K HA 0.396 4.716 4.320 0.000 0.000 0.252 142 K C -1.364 175.161 176.600 -0.126 0.000 0.931 142 K CA -0.670 55.557 56.287 -0.100 0.000 0.793 142 K CB 1.900 34.357 32.500 -0.072 0.000 1.211 142 K HN 0.032 nan 8.250 nan 0.000 0.426 143 N N 2.790 121.368 118.700 -0.203 0.000 2.287 143 N HA 0.437 5.177 4.740 0.000 0.000 0.289 143 N C -1.164 174.185 175.510 -0.268 0.000 1.066 143 N CA -0.557 52.346 53.050 -0.246 0.000 0.841 143 N CB 2.284 40.504 38.487 -0.446 0.000 1.599 143 N HN 0.390 nan 8.380 nan 0.000 0.476 144 I N 1.780 122.234 120.570 -0.193 0.000 2.411 144 I HA 0.273 4.443 4.170 0.000 0.000 0.284 144 I C -0.532 175.488 176.117 -0.163 0.000 1.012 144 I CA -0.838 60.352 61.300 -0.183 0.000 1.119 144 I CB 1.841 39.779 38.000 -0.103 0.000 1.261 144 I HN 0.074 nan 8.210 nan 0.000 0.448 145 V N 5.917 125.679 119.914 -0.253 0.000 2.328 145 V HA 0.546 4.666 4.120 0.000 0.000 0.278 145 V C 0.552 176.655 176.094 0.015 0.000 1.021 145 V CA -0.544 61.673 62.300 -0.137 0.000 0.838 145 V CB 1.270 32.914 31.823 -0.299 0.000 0.999 145 V HN 0.785 nan 8.190 nan 0.000 0.447 146 A N 5.362 128.207 122.820 0.043 0.000 2.309 146 A HA 0.840 5.160 4.320 0.000 0.000 0.298 146 A C -0.190 177.459 177.584 0.108 0.000 1.165 146 A CA -0.403 51.673 52.037 0.065 0.000 0.821 146 A CB 1.132 20.141 19.000 0.015 0.000 1.102 146 A HN 1.369 nan 8.150 nan 0.000 0.500 147 V N 0.458 120.446 119.914 0.123 0.000 2.876 147 V HA 0.881 5.001 4.120 0.000 0.000 0.312 147 V C 0.058 176.218 176.094 0.110 0.000 1.085 147 V CA -0.034 62.346 62.300 0.132 0.000 0.945 147 V CB 1.151 33.063 31.823 0.147 0.000 1.017 147 V HN 1.202 nan 8.190 nan 0.000 0.428 148 T N 1.473 116.103 114.554 0.127 0.000 2.862 148 T HA 0.802 5.152 4.350 0.000 0.000 0.276 148 T C 0.689 175.441 174.700 0.087 0.000 0.974 148 T CA 0.108 62.280 62.100 0.121 0.000 0.966 148 T CB 1.331 70.302 68.868 0.173 0.000 1.072 148 T HN 1.466 nan 8.240 nan 0.000 0.538 149 G N -1.207 107.636 108.800 0.072 0.000 2.531 149 G HA2 0.617 4.577 3.960 0.000 0.000 0.253 149 G HA3 0.617 4.577 3.960 0.000 0.000 0.253 149 G C 0.515 175.443 174.900 0.048 0.000 1.439 149 G CA -0.441 44.691 45.100 0.053 0.000 1.056 149 G HN 1.854 nan 8.290 nan 0.000 0.555 150 G N -2.942 105.880 108.800 0.037 0.000 2.699 150 G HA2 0.192 4.152 3.960 0.000 0.000 0.686 150 G HA3 0.192 4.152 3.960 0.000 0.000 0.686 150 G C 0.841 175.758 174.900 0.028 0.000 1.301 150 G CA 0.617 45.735 45.100 0.030 0.000 0.816 150 G HN 1.677 nan 8.290 nan 0.000 0.595 151 T N -2.633 111.935 114.554 0.022 0.000 2.915 151 T HA -0.044 4.306 4.350 0.000 0.000 0.269 151 T C 2.316 177.028 174.700 0.021 0.000 1.071 151 T CA 2.636 64.749 62.100 0.023 0.000 1.132 151 T CB -0.383 68.495 68.868 0.017 0.000 0.878 151 T HN 0.882 nan 8.240 nan 0.000 0.479 152 T N 2.600 117.162 114.554 0.014 0.000 2.777 152 T HA 0.093 4.443 4.350 0.000 0.000 0.266 152 T C 1.801 176.508 174.700 0.011 0.000 1.040 152 T CA 0.935 63.040 62.100 0.008 0.000 1.141 152 T CB -0.219 68.647 68.868 -0.002 0.000 0.868 152 T HN 0.279 nan 8.240 nan 0.000 0.444 153 I N 1.522 122.103 120.570 0.019 0.000 2.546 153 I HA 0.009 4.179 4.170 0.000 0.000 0.255 153 I C 2.482 178.609 176.117 0.017 0.000 1.163 153 I CA 0.947 62.260 61.300 0.020 0.000 1.457 153 I CB -1.242 36.781 38.000 0.038 0.000 1.092 153 I HN 0.234 nan 8.210 nan 0.000 0.434 154 E N 2.116 122.336 120.200 0.033 0.000 2.110 154 E HA -0.164 4.186 4.350 0.000 0.000 0.193 154 E C 2.209 178.839 176.600 0.050 0.000 0.988 154 E CA 1.731 58.167 56.400 0.060 0.000 0.804 154 E CB -0.141 29.602 29.700 0.071 0.000 0.745 154 E HN 0.374 nan 8.360 nan 0.000 0.458 155 A N 0.051 122.890 122.820 0.032 0.000 1.972 155 A HA -0.102 4.219 4.320 0.000 0.000 0.219 155 A C 2.476 180.058 177.584 -0.004 0.000 1.169 155 A CA 1.477 53.528 52.037 0.024 0.000 0.635 155 A CB -0.647 18.367 19.000 0.024 0.000 0.810 155 A HN 0.197 nan 8.150 nan 0.000 0.446 156 V N -0.078 119.826 119.914 -0.015 0.000 2.295 156 V HA -0.272 3.848 4.120 0.000 0.000 0.246 156 V C 3.074 179.117 176.094 -0.085 0.000 1.049 156 V CA 2.001 64.283 62.300 -0.031 0.000 1.024 156 V CB -1.321 30.494 31.823 -0.013 0.000 0.648 156 V HN 0.611 nan 8.190 nan 0.000 0.447 157 A N 0.036 122.775 122.820 -0.136 0.000 1.883 157 A HA -0.286 4.034 4.320 0.000 0.000 0.217 157 A C 2.196 179.510 177.584 -0.450 0.000 1.186 157 A CA 2.180 54.015 52.037 -0.336 0.000 0.624 157 A CB -0.588 18.180 19.000 -0.387 0.000 0.822 157 A HN 0.565 nan 8.150 nan 0.000 0.444 158 E N -0.831 119.228 120.200 -0.234 0.000 2.153 158 E HA -0.128 4.222 4.350 0.000 0.000 0.194 158 E C 1.743 178.305 176.600 -0.064 0.000 0.988 158 E CA 1.259 57.615 56.400 -0.074 0.000 0.811 158 E CB -0.185 29.575 29.700 0.099 0.000 0.746 158 E HN 0.441 nan 8.360 nan 0.000 0.466 159 M N -0.257 119.306 119.600 -0.061 0.000 2.502 159 M HA 0.167 4.647 4.480 0.000 0.000 0.243 159 M C 0.491 176.766 176.300 -0.042 0.000 1.130 159 M CA -0.014 55.267 55.300 -0.032 0.000 1.055 159 M CB -0.420 32.173 32.600 -0.012 0.000 1.457 159 M HN 0.211 nan 8.290 nan 0.000 0.488 160 M N 1.725 121.274 119.600 -0.085 0.000 2.248 160 M HA 0.109 4.589 4.480 0.000 0.000 0.337 160 M C 0.220 176.499 176.300 -0.036 0.000 1.121 160 M CA 0.608 55.872 55.300 -0.060 0.000 1.155 160 M CB 0.400 32.924 32.600 -0.126 0.000 1.514 160 M HN 0.265 nan 8.290 nan 0.000 0.452 161 T N 2.534 117.095 114.554 0.011 0.000 2.883 161 T HA 0.809 5.159 4.350 0.000 0.000 0.296 161 T C -2.884 171.851 174.700 0.057 0.000 1.117 161 T CA -1.815 60.298 62.100 0.023 0.000 1.006 161 T CB 1.279 70.162 68.868 0.025 0.000 1.191 161 T HN 0.469 nan 8.240 nan 0.000 0.508 162 P HA 0.228 nan 4.420 nan 0.000 0.268 162 P C -0.693 176.662 177.300 0.091 0.000 1.208 162 P CA -0.096 63.047 63.100 0.072 0.000 0.777 162 P CB 0.217 31.948 31.700 0.052 0.000 0.875 163 D N 0.403 120.869 120.400 0.110 0.000 2.339 163 D HA 0.026 4.666 4.640 0.000 0.000 0.256 163 D C 1.132 177.481 176.300 0.082 0.000 1.214 163 D CA 0.247 54.323 54.000 0.126 0.000 0.877 163 D CB 0.433 41.318 40.800 0.141 0.000 1.111 163 D HN 0.203 nan 8.370 nan 0.000 0.478 164 S N 3.575 119.319 115.700 0.074 0.000 2.419 164 S HA -0.196 4.274 4.470 0.000 0.000 0.235 164 S C 1.435 176.064 174.600 0.048 0.000 1.019 164 S CA 0.851 59.082 58.200 0.051 0.000 0.982 164 S CB -0.127 63.099 63.200 0.043 0.000 0.789 164 S HN 0.500 nan 8.310 nan 0.000 0.490 165 K N 0.803 121.239 120.400 0.060 0.000 2.426 165 K HA 0.172 4.492 4.320 0.000 0.000 0.193 165 K C -0.287 176.336 176.600 0.039 0.000 1.028 165 K CA 0.264 56.582 56.287 0.051 0.000 1.047 165 K CB -0.127 32.411 32.500 0.063 0.000 0.821 165 K HN 0.332 nan 8.250 nan 0.000 0.513 166 N N 1.445 120.168 118.700 0.040 0.000 2.735 166 N HA -0.187 4.553 4.740 0.000 0.000 0.248 166 N C -0.949 174.562 175.510 0.000 0.000 1.083 166 N CA 0.757 53.819 53.050 0.021 0.000 0.703 166 N CB -1.297 37.200 38.487 0.017 0.000 1.005 166 N HN 0.222 nan 8.380 nan 0.000 0.550 167 R N 0.524 121.019 120.500 -0.009 0.000 2.615 167 R HA 0.239 4.579 4.340 0.000 0.000 0.270 167 R C 0.572 176.802 176.300 -0.117 0.000 1.081 167 R CA -0.483 55.583 56.100 -0.055 0.000 1.154 167 R CB 0.723 30.994 30.300 -0.048 0.000 1.063 167 R HN 0.291 nan 8.270 nan 0.000 0.519 168 E N 2.201 122.324 120.200 -0.128 0.000 2.290 168 E HA 0.101 4.451 4.350 0.000 0.000 0.277 168 E C -1.060 175.391 176.600 -0.248 0.000 1.035 168 E CA -0.104 56.213 56.400 -0.138 0.000 0.873 168 E CB 0.464 30.103 29.700 -0.101 0.000 1.029 168 E HN 0.291 nan 8.360 nan 0.000 0.419 169 L N 6.042 127.124 121.223 -0.234 0.000 2.372 169 L HA 0.394 4.734 4.340 0.000 0.000 0.274 169 L C -1.104 175.604 176.870 -0.270 0.000 0.988 169 L CA -0.953 53.652 54.840 -0.392 0.000 0.833 169 L CB 1.329 43.190 42.059 -0.331 0.000 1.236 169 L HN 0.464 nan 8.230 nan 0.000 0.410 170 L N 3.805 124.804 121.223 -0.374 0.000 2.325 170 L HA 0.636 4.976 4.340 0.000 0.000 0.281 170 L C -1.257 175.437 176.870 -0.293 0.000 1.004 170 L CA 0.064 54.797 54.840 -0.178 0.000 0.823 170 L CB 1.128 43.122 42.059 -0.109 0.000 1.236 170 L HN 0.199 nan 8.230 nan 0.000 0.415 171 F N 4.924 124.902 119.950 0.048 0.000 2.450 171 F HA 0.768 5.295 4.527 0.000 0.000 0.332 171 F C 0.214 176.060 175.800 0.078 0.000 1.093 171 F CA -0.580 57.455 58.000 0.057 0.000 1.003 171 F CB 2.004 41.039 39.000 0.058 0.000 1.151 171 F HN 0.415 nan 8.300 nan 0.000 0.474 172 V N 0.288 120.329 119.914 0.212 0.000 3.049 172 V HA 0.683 4.803 4.120 0.000 0.000 0.309 172 V C -2.915 173.242 176.094 0.105 0.000 1.148 172 V CA -2.750 59.627 62.300 0.128 0.000 0.990 172 V CB 1.973 33.828 31.823 0.053 0.000 1.039 172 V HN 0.471 nan 8.190 nan 0.000 0.430 173 P HA 0.292 nan 4.420 nan 0.000 0.275 173 P C 0.545 177.868 177.300 0.039 0.000 1.228 173 P CA 0.300 63.430 63.100 0.050 0.000 0.786 173 P CB 1.715 33.428 31.700 0.021 0.000 0.927 174 A N 4.219 127.065 122.820 0.044 0.000 1.898 174 A HA -0.067 4.253 4.320 0.000 0.000 0.216 174 A C 1.242 178.840 177.584 0.025 0.000 1.181 174 A CA 1.213 53.262 52.037 0.020 0.000 0.620 174 A CB -0.289 18.718 19.000 0.012 0.000 0.819 174 A HN 0.572 nan 8.150 nan 0.000 0.442 175 R N -3.189 117.339 120.500 0.046 0.000 2.987 175 R HA 0.495 4.835 4.340 0.000 0.000 0.248 175 R C -0.142 176.184 176.300 0.043 0.000 1.264 175 R CA -0.290 55.840 56.100 0.051 0.000 1.026 175 R CB 0.996 31.341 30.300 0.075 0.000 1.286 175 R HN 0.159 nan 8.270 nan 0.000 0.483 176 G N -0.200 108.631 108.800 0.051 0.000 3.964 176 G HA2 0.445 4.405 3.960 0.000 0.000 0.289 176 G HA3 0.445 4.405 3.960 0.000 0.000 0.289 176 G C 0.529 175.464 174.900 0.059 0.000 1.176 176 G CA 0.426 45.559 45.100 0.055 0.000 1.553 176 G HN 0.825 nan 8.290 nan 0.000 0.588 177 G N 0.635 109.467 108.800 0.052 0.000 3.700 177 G HA2 -0.240 3.720 3.960 0.000 0.000 0.211 177 G HA3 -0.240 3.720 3.960 0.000 0.000 0.211 177 G C 0.776 175.704 174.900 0.045 0.000 1.777 177 G CA 0.012 45.144 45.100 0.053 0.000 1.460 177 G HN 1.321 nan 8.290 nan 0.000 0.615 178 L N -0.156 121.090 121.223 0.038 0.000 4.885 178 L HA -0.105 4.235 4.340 0.000 0.000 0.404 178 L C 1.729 178.625 176.870 0.043 0.000 0.970 178 L CA 1.377 56.237 54.840 0.033 0.000 1.426 178 L CB -1.665 40.411 42.059 0.027 0.000 1.934 178 L HN 2.658 nan 8.230 nan 0.000 0.613 179 G N -0.777 108.048 108.800 0.040 0.000 2.141 179 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 179 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 179 G C 0.186 175.109 174.900 0.040 0.000 0.982 179 G CA 0.476 45.600 45.100 0.039 0.000 0.662 179 G HN 0.406 nan 8.290 nan 0.000 0.527 180 E N 1.506 121.730 120.200 0.041 0.000 2.390 180 E HA 0.321 4.671 4.350 0.000 0.000 0.261 180 E C 0.650 177.270 176.600 0.035 0.000 1.076 180 E CA 0.084 56.506 56.400 0.037 0.000 0.905 180 E CB 0.775 30.498 29.700 0.037 0.000 0.984 180 E HN 0.602 nan 8.360 nan 0.000 0.427 181 D N 0.007 120.425 120.400 0.030 0.000 2.361 181 D HA -0.057 4.583 4.640 0.000 0.000 0.239 181 D C 1.158 177.476 176.300 0.029 0.000 1.200 181 D CA -0.438 53.579 54.000 0.027 0.000 0.915 181 D CB 0.603 41.416 40.800 0.021 0.000 1.170 181 D HN 0.058 nan 8.370 nan 0.000 0.444 182 V N 1.378 121.309 119.914 0.028 0.000 2.282 182 V HA -0.343 3.778 4.120 0.000 0.000 0.249 182 V C 2.435 178.543 176.094 0.024 0.000 1.057 182 V CA 2.954 65.273 62.300 0.031 0.000 1.032 182 V CB -1.163 30.677 31.823 0.028 0.000 0.645 182 V HN 0.824 nan 8.190 nan 0.000 0.447 183 K N 0.251 120.660 120.400 0.015 0.000 2.209 183 K HA -0.164 4.157 4.320 0.000 0.000 0.204 183 K C 1.407 178.017 176.600 0.017 0.000 1.048 183 K CA 1.942 58.234 56.287 0.008 0.000 0.940 183 K CB -0.299 32.203 32.500 0.003 0.000 0.729 183 K HN 0.411 nan 8.250 nan 0.000 0.451 184 N N 0.886 119.600 118.700 0.023 0.000 2.236 184 N HA 0.034 4.774 4.740 0.000 0.000 0.196 184 N C -0.449 175.081 175.510 0.034 0.000 1.114 184 N CA 0.123 53.190 53.050 0.028 0.000 0.859 184 N CB 0.519 39.022 38.487 0.027 0.000 0.982 184 N HN 0.366 nan 8.380 nan 0.000 0.493 185 Q N -0.062 119.760 119.800 0.036 0.000 2.327 185 Q HA 0.343 4.683 4.340 0.000 0.000 0.254 185 Q C 1.029 177.053 176.000 0.041 0.000 0.952 185 Q CA -0.289 55.539 55.803 0.042 0.000 0.884 185 Q CB 1.139 29.907 28.738 0.050 0.000 1.224 185 Q HN 0.136 nan 8.270 nan 0.000 0.422 186 A N 3.232 126.079 122.820 0.045 0.000 1.948 186 A HA -0.278 4.042 4.320 0.000 0.000 0.220 186 A C 1.532 179.134 177.584 0.030 0.000 1.177 186 A CA 1.853 53.916 52.037 0.044 0.000 0.636 186 A CB -0.387 18.644 19.000 0.052 0.000 0.815 186 A HN 0.766 nan 8.150 nan 0.000 0.449 187 N N -0.311 118.407 118.700 0.029 0.000 2.149 187 N HA -0.113 4.627 4.740 0.000 0.000 0.188 187 N C 1.741 177.260 175.510 0.014 0.000 1.019 187 N CA 1.984 55.047 53.050 0.022 0.000 0.857 187 N CB -0.733 37.781 38.487 0.044 0.000 0.997 187 N HN 0.554 nan 8.380 nan 0.000 0.426 188 T N 1.077 115.644 114.554 0.022 0.000 2.732 188 T HA 0.002 4.352 4.350 0.000 0.000 0.261 188 T C 1.996 176.690 174.700 -0.010 0.000 1.040 188 T CA 0.541 62.644 62.100 0.004 0.000 1.145 188 T CB -0.191 68.686 68.868 0.015 0.000 0.866 188 T HN 0.039 nan 8.240 nan 0.000 0.427 189 I N 1.166 121.742 120.570 0.010 0.000 2.208 189 I HA -0.177 3.993 4.170 0.000 0.000 0.245 189 I C 2.789 178.873 176.117 -0.056 0.000 1.097 189 I CA 0.762 62.070 61.300 0.014 0.000 1.363 189 I CB -0.723 37.292 38.000 0.025 0.000 1.051 189 I HN 0.389 nan 8.210 nan 0.000 0.413 190 C N 0.338 119.601 119.300 -0.062 0.000 2.432 190 C HA -0.166 4.294 4.460 0.000 0.000 0.277 190 C C 3.158 177.960 174.990 -0.314 0.000 1.249 190 C CA 1.086 60.044 59.018 -0.100 0.000 1.725 190 C CB -1.374 26.368 27.740 0.004 0.000 2.028 190 C HN 0.566 nan 8.230 nan 0.000 0.477 191 A N -1.047 121.519 122.820 -0.424 0.000 1.902 191 A HA -0.232 4.088 4.320 0.000 0.000 0.217 191 A C 2.174 179.470 177.584 -0.481 0.000 1.181 191 A CA 1.988 53.496 52.037 -0.882 0.000 0.623 191 A CB -1.373 17.244 19.000 -0.637 0.000 0.818 191 A HN 0.905 nan 8.150 nan 0.000 0.443 192 H N -1.458 117.407 119.070 -0.342 0.000 2.321 192 H HA -0.090 4.466 4.556 0.000 0.000 0.300 192 H C 2.153 177.312 175.328 -0.282 0.000 1.087 192 H CA 1.627 57.530 56.048 -0.241 0.000 1.319 192 H CB -0.109 29.561 29.762 -0.153 0.000 1.379 192 H HN 0.485 nan 8.280 nan 0.000 0.501 193 M N 0.256 119.607 119.600 -0.416 0.000 2.117 193 M HA -0.140 4.340 4.480 0.000 0.000 0.262 193 M C 2.555 178.375 176.300 -0.800 0.000 1.065 193 M CA 1.591 56.522 55.300 -0.614 0.000 1.114 193 M CB -0.096 32.141 32.600 -0.606 0.000 1.361 193 M HN 0.402 nan 8.290 nan 0.000 0.408 194 A N 0.286 122.620 122.820 -0.809 0.000 1.877 194 A HA -0.211 4.109 4.320 0.000 0.000 0.216 194 A C 1.768 179.237 177.584 -0.192 0.000 1.186 194 A CA 2.039 53.753 52.037 -0.539 0.000 0.620 194 A CB -0.812 18.119 19.000 -0.115 0.000 0.822 194 A HN 0.661 nan 8.150 nan 0.000 0.443 195 E N -0.150 119.949 120.200 -0.169 0.000 2.058 195 E HA -0.184 4.166 4.350 0.000 0.000 0.194 195 E C 1.980 178.549 176.600 -0.052 0.000 0.997 195 E CA 1.288 57.662 56.400 -0.044 0.000 0.801 195 E CB -0.099 29.596 29.700 -0.009 0.000 0.746 195 E HN 0.349 nan 8.360 nan 0.000 0.450 196 K N 0.237 120.559 120.400 -0.129 0.000 2.148 196 K HA -0.035 4.285 4.320 0.000 0.000 0.204 196 K C 1.901 178.460 176.600 -0.069 0.000 1.050 196 K CA 1.029 57.248 56.287 -0.113 0.000 0.942 196 K CB -0.061 32.306 32.500 -0.221 0.000 0.724 196 K HN 0.093 nan 8.250 nan 0.000 0.446 197 A N 0.631 123.398 122.820 -0.088 0.000 2.208 197 A HA 0.043 4.363 4.320 0.000 0.000 0.209 197 A C 0.628 178.257 177.584 0.076 0.000 1.161 197 A CA 0.424 52.479 52.037 0.030 0.000 0.782 197 A CB -0.050 19.017 19.000 0.111 0.000 0.816 197 A HN 0.193 nan 8.150 nan 0.000 0.477 198 S N -1.289 114.442 115.700 0.051 0.000 3.682 198 S HA -0.130 4.340 4.470 0.000 0.000 0.354 198 S C 0.733 175.397 174.600 0.107 0.000 1.034 198 S CA 0.494 58.736 58.200 0.070 0.000 1.084 198 S CB -1.798 61.436 63.200 0.056 0.000 0.903 198 S HN 1.365 nan 8.310 nan 0.000 0.470 199 G N 0.459 109.360 108.800 0.168 0.000 2.938 199 G HA2 0.797 4.757 3.960 0.000 0.000 0.258 199 G HA3 0.797 4.757 3.960 0.000 0.000 0.258 199 G C -0.115 174.933 174.900 0.246 0.000 1.356 199 G CA 0.065 45.307 45.100 0.237 0.000 1.052 199 G HN 0.713 nan 8.290 nan 0.000 0.550 200 T N -2.706 112.003 114.554 0.259 0.000 2.942 200 T HA 0.727 5.077 4.350 0.000 0.000 0.289 200 T C -0.875 174.045 174.700 0.367 0.000 1.044 200 T CA -0.609 61.627 62.100 0.226 0.000 1.023 200 T CB 1.771 70.683 68.868 0.074 0.000 1.123 200 T HN 1.181 nan 8.240 nan 0.000 0.512 201 Y N -1.652 118.717 120.300 0.114 0.000 2.625 201 Y HA 0.835 5.385 4.550 0.000 0.000 0.338 201 Y C -1.030 174.905 175.900 0.058 0.000 1.123 201 Y CA -1.569 56.602 58.100 0.117 0.000 1.046 201 Y CB 1.404 39.936 38.460 0.121 0.000 1.299 201 Y HN 0.813 nan 8.280 nan 0.000 0.464 202 R N 1.783 122.356 120.500 0.122 0.000 2.744 202 R HA 0.769 5.109 4.340 0.000 0.000 0.279 202 R C -1.530 174.790 176.300 0.034 0.000 0.977 202 R CA -0.933 55.162 56.100 -0.008 0.000 0.906 202 R CB 2.568 32.853 30.300 -0.026 0.000 1.197 202 R HN 0.740 nan 8.270 nan 0.000 0.463 203 L N 2.340 123.484 121.223 -0.132 0.000 2.319 203 L HA 0.574 4.914 4.340 0.000 0.000 0.267 203 L C -0.619 175.905 176.870 -0.577 0.000 1.011 203 L CA -1.078 53.548 54.840 -0.357 0.000 0.818 203 L CB 1.604 43.322 42.059 -0.568 0.000 1.316 203 L HN 0.348 nan 8.230 nan 0.000 0.432 204 L N 1.597 122.528 121.223 -0.486 0.000 2.282 204 L HA 0.391 4.731 4.340 0.000 0.000 0.288 204 L C -1.242 175.402 176.870 -0.376 0.000 1.033 204 L CA -0.288 54.356 54.840 -0.326 0.000 0.807 204 L CB 1.120 43.114 42.059 -0.110 0.000 1.209 204 L HN 0.368 nan 8.230 nan 0.000 0.423 205 F N 4.157 124.146 119.950 0.065 0.000 2.363 205 F HA 0.396 4.923 4.527 0.000 0.000 0.366 205 F C 0.318 176.162 175.800 0.073 0.000 1.083 205 F CA -0.411 57.627 58.000 0.064 0.000 1.176 205 F CB 0.629 39.661 39.000 0.053 0.000 1.432 205 F HN 0.104 nan 8.300 nan 0.000 0.482 206 V N 2.261 122.315 119.914 0.234 0.000 6.522 206 V HA 0.328 4.448 4.120 0.000 0.000 0.165 206 V C -0.944 175.265 176.094 0.192 0.000 1.400 206 V CA -0.518 61.911 62.300 0.216 0.000 1.067 206 V CB -0.421 31.534 31.823 0.219 0.000 2.145 206 V HN 0.293 nan 8.190 nan 0.000 0.311 207 P HA 0.067 nan 4.420 nan 0.000 0.202 207 P C 0.902 178.248 177.300 0.076 0.000 1.149 207 P CA 2.063 65.217 63.100 0.091 0.000 0.931 207 P CB -0.592 31.098 31.700 -0.018 0.000 0.762 208 G N -1.226 107.606 108.800 0.052 0.000 2.547 208 G HA2 -0.332 3.628 3.960 0.000 0.000 0.271 208 G HA3 -0.332 3.628 3.960 0.000 0.000 0.271 208 G C 0.608 175.524 174.900 0.026 0.000 1.209 208 G CA 0.593 45.720 45.100 0.046 0.000 0.959 208 G HN 0.354 nan 8.290 nan 0.000 0.563 209 Q N 0.088 119.905 119.800 0.027 0.000 2.365 209 Q HA 0.462 4.802 4.340 0.000 0.000 0.203 209 Q C 1.202 177.216 176.000 0.022 0.000 0.929 209 Q CA 0.013 55.827 55.803 0.018 0.000 0.948 209 Q CB 0.001 28.748 28.738 0.016 0.000 1.043 209 Q HN 0.480 nan 8.270 nan 0.000 0.505 210 L N 0.179 121.424 121.223 0.038 0.000 2.452 210 L HA 0.150 4.490 4.340 0.000 0.000 0.267 210 L C 0.555 177.455 176.870 0.049 0.000 1.188 210 L CA -0.387 54.486 54.840 0.055 0.000 0.821 210 L CB 0.862 42.977 42.059 0.093 0.000 1.102 210 L HN 0.028 nan 8.230 nan 0.000 0.470 211 S N 0.746 116.479 115.700 0.056 0.000 2.580 211 S HA -0.037 4.433 4.470 0.000 0.000 0.266 211 S C 0.955 175.617 174.600 0.103 0.000 1.354 211 S CA -0.461 57.772 58.200 0.055 0.000 1.008 211 S CB 0.915 64.145 63.200 0.050 0.000 0.898 211 S HN 0.618 nan 8.310 nan 0.000 0.555 212 Q N 0.940 120.794 119.800 0.090 0.000 2.050 212 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 212 Q C 2.402 178.555 176.000 0.254 0.000 0.980 212 Q CA 1.479 57.392 55.803 0.183 0.000 0.840 212 Q CB -0.615 28.184 28.738 0.102 0.000 0.898 212 Q HN 0.934 nan 8.270 nan 0.000 0.424 213 G N 0.569 109.446 108.800 0.129 0.000 2.421 213 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 213 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 213 G C 1.471 176.413 174.900 0.069 0.000 1.171 213 G CA 0.933 46.083 45.100 0.082 0.000 0.775 213 G HN 0.433 nan 8.290 nan 0.000 0.543 214 A N 0.143 123.014 122.820 0.084 0.000 1.930 214 A HA 0.002 4.322 4.320 0.000 0.000 0.217 214 A C 2.182 179.822 177.584 0.094 0.000 1.175 214 A CA 1.739 53.819 52.037 0.072 0.000 0.627 214 A CB -0.687 18.354 19.000 0.070 0.000 0.815 214 A HN 0.611 nan 8.150 nan 0.000 0.443 215 Y N 2.215 122.527 120.300 0.021 0.000 2.097 215 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 215 Y C 2.656 178.572 175.900 0.027 0.000 1.152 215 Y CA 2.213 60.329 58.100 0.027 0.000 1.136 215 Y CB -0.736 37.740 38.460 0.026 0.000 0.975 215 Y HN 0.376 nan 8.280 nan 0.000 0.498 216 S N -0.422 115.042 115.700 -0.393 0.000 2.383 216 S HA -0.228 4.242 4.470 0.000 0.000 0.229 216 S C 2.104 176.562 174.600 -0.235 0.000 1.030 216 S CA 1.398 59.330 58.200 -0.446 0.000 1.002 216 S CB -1.086 62.004 63.200 -0.183 0.000 0.829 216 S HN 0.517 nan 8.310 nan 0.000 0.467 217 S N 2.157 117.788 115.700 -0.115 0.000 2.353 217 S HA -0.014 4.456 4.470 0.000 0.000 0.222 217 S C 1.874 176.436 174.600 -0.063 0.000 1.035 217 S CA 1.434 59.596 58.200 -0.064 0.000 1.025 217 S CB -0.556 62.631 63.200 -0.022 0.000 0.902 217 S HN 0.434 nan 8.310 nan 0.000 0.440 218 I N 2.214 122.752 120.570 -0.054 0.000 2.151 218 I HA -0.205 3.965 4.170 0.000 0.000 0.243 218 I C 2.323 178.411 176.117 -0.048 0.000 1.080 218 I CA 1.522 62.809 61.300 -0.022 0.000 1.339 218 I CB -1.221 36.797 38.000 0.031 0.000 1.039 218 I HN 0.423 nan 8.210 nan 0.000 0.409 219 I N -1.659 118.832 120.570 -0.132 0.000 3.176 219 I HA -0.085 4.085 4.170 0.000 0.000 0.275 219 I C 1.846 177.913 176.117 -0.083 0.000 1.298 219 I CA 1.090 62.319 61.300 -0.117 0.000 1.445 219 I CB -0.483 37.396 38.000 -0.202 0.000 1.075 219 I HN 0.140 nan 8.210 nan 0.000 0.482 220 E N 1.528 121.680 120.200 -0.079 0.000 2.385 220 E HA -0.061 4.289 4.350 0.000 0.000 0.194 220 E C 0.666 177.249 176.600 -0.028 0.000 1.013 220 E CA 0.097 56.466 56.400 -0.051 0.000 0.866 220 E CB 0.133 29.802 29.700 -0.051 0.000 0.832 220 E HN 0.675 nan 8.360 nan 0.000 0.500 221 E N 1.178 121.366 120.200 -0.020 0.000 2.366 221 E HA 0.024 4.374 4.350 0.000 0.000 0.266 221 E C -2.064 174.537 176.600 0.001 0.000 1.051 221 E CA -1.679 54.718 56.400 -0.005 0.000 0.884 221 E CB 0.946 30.648 29.700 0.005 0.000 1.006 221 E HN -0.274 nan 8.360 nan 0.000 0.417 222 P HA -0.284 nan 4.420 nan 0.000 0.215 222 P C 1.217 178.521 177.300 0.006 0.000 1.163 222 P CA 2.415 65.516 63.100 0.002 0.000 0.894 222 P CB -0.088 31.613 31.700 0.002 0.000 0.791 223 S N -1.296 114.413 115.700 0.016 0.000 2.382 223 S HA -0.127 4.343 4.470 0.000 0.000 0.228 223 S C 1.999 176.613 174.600 0.023 0.000 1.027 223 S CA 1.612 59.825 58.200 0.022 0.000 0.991 223 S CB -1.695 61.530 63.200 0.041 0.000 0.823 223 S HN -0.038 nan 8.310 nan 0.000 0.469 224 V N 2.279 122.210 119.914 0.028 0.000 2.358 224 V HA -0.104 4.016 4.120 0.000 0.000 0.246 224 V C 2.706 178.802 176.094 0.003 0.000 1.047 224 V CA 1.915 64.228 62.300 0.022 0.000 1.035 224 V CB -0.698 31.143 31.823 0.029 0.000 0.658 224 V HN 0.493 nan 8.190 nan 0.000 0.452 225 K N -0.077 120.322 120.400 -0.001 0.000 2.097 225 K HA -0.243 4.077 4.320 0.000 0.000 0.206 225 K C 2.206 178.802 176.600 -0.007 0.000 1.049 225 K CA 1.695 57.978 56.287 -0.007 0.000 0.933 225 K CB -0.147 32.348 32.500 -0.009 0.000 0.717 225 K HN 0.571 nan 8.250 nan 0.000 0.442 226 E N 0.801 120.998 120.200 -0.005 0.000 2.051 226 E HA -0.181 4.169 4.350 0.000 0.000 0.192 226 E C 1.875 178.468 176.600 -0.012 0.000 0.991 226 E CA 1.247 57.642 56.400 -0.008 0.000 0.799 226 E CB 0.161 29.857 29.700 -0.007 0.000 0.748 226 E HN 0.022 nan 8.360 nan 0.000 0.449 227 V N 1.305 121.211 119.914 -0.013 0.000 2.343 227 V HA -0.259 3.861 4.120 0.000 0.000 0.247 227 V C 2.456 178.541 176.094 -0.016 0.000 1.051 227 V CA 1.464 63.752 62.300 -0.020 0.000 1.036 227 V CB -0.477 31.324 31.823 -0.037 0.000 0.654 227 V HN 0.338 nan 8.190 nan 0.000 0.451 228 L N 0.254 121.470 121.223 -0.011 0.000 2.083 228 L HA -0.168 4.172 4.340 0.000 0.000 0.209 228 L C 2.462 179.327 176.870 -0.009 0.000 1.083 228 L CA 1.460 56.296 54.840 -0.007 0.000 0.752 228 L CB -0.741 41.316 42.059 -0.003 0.000 0.899 228 L HN 0.381 nan 8.230 nan 0.000 0.433 229 N N -0.651 118.043 118.700 -0.011 0.000 2.188 229 N HA -0.128 4.612 4.740 0.000 0.000 0.184 229 N C 1.843 177.343 175.510 -0.016 0.000 1.018 229 N CA 1.627 54.670 53.050 -0.012 0.000 0.858 229 N CB -0.487 37.993 38.487 -0.012 0.000 0.989 229 N HN 0.253 nan 8.380 nan 0.000 0.426 230 T N 1.666 116.210 114.554 -0.018 0.000 2.708 230 T HA 0.012 4.362 4.350 0.000 0.000 0.266 230 T C 2.090 176.776 174.700 -0.022 0.000 1.037 230 T CA 0.703 62.789 62.100 -0.022 0.000 1.146 230 T CB -0.199 68.656 68.868 -0.021 0.000 0.865 230 T HN 0.172 nan 8.240 nan 0.000 0.435 231 I N 0.740 121.300 120.570 -0.017 0.000 2.208 231 I HA -0.168 4.002 4.170 0.000 0.000 0.245 231 I C 2.522 178.625 176.117 -0.024 0.000 1.097 231 I CA 1.109 62.398 61.300 -0.018 0.000 1.363 231 I CB -0.247 37.745 38.000 -0.012 0.000 1.051 231 I HN 0.093 nan 8.210 nan 0.000 0.413 232 K N 0.842 121.229 120.400 -0.020 0.000 2.280 232 K HA -0.063 4.257 4.320 0.000 0.000 0.202 232 K C 1.637 178.223 176.600 -0.024 0.000 1.047 232 K CA 1.197 57.471 56.287 -0.021 0.000 0.942 232 K CB -0.071 32.420 32.500 -0.015 0.000 0.739 232 K HN 0.130 nan 8.250 nan 0.000 0.457 233 S N 0.239 115.924 115.700 -0.025 0.000 2.597 233 S HA 0.341 4.811 4.470 0.000 0.000 0.224 233 S C 0.024 174.605 174.600 -0.032 0.000 0.955 233 S CA -0.036 58.148 58.200 -0.027 0.000 0.933 233 S CB 0.325 63.508 63.200 -0.027 0.000 0.788 233 S HN 0.401 nan 8.310 nan 0.000 0.488 234 A N 2.043 124.844 122.820 -0.033 0.000 2.565 234 A HA 0.267 4.587 4.320 0.000 0.000 0.237 234 A C 1.313 178.880 177.584 -0.027 0.000 1.053 234 A CA 0.237 52.253 52.037 -0.035 0.000 0.755 234 A CB 0.141 19.123 19.000 -0.031 0.000 0.980 234 A HN 0.461 nan 8.150 nan 0.000 0.506 235 S N 1.764 117.447 115.700 -0.027 0.000 2.517 235 S HA 0.341 4.811 4.470 0.000 0.000 0.214 235 S C 0.406 175.016 174.600 0.017 0.000 0.991 235 S CA 0.468 58.664 58.200 -0.008 0.000 0.906 235 S CB -0.105 63.087 63.200 -0.012 0.000 0.789 235 S HN 0.844 nan 8.310 nan 0.000 0.513 236 M N 1.053 120.664 119.600 0.020 0.000 2.470 236 M HA 0.628 5.108 4.480 0.000 0.000 0.285 236 M C -2.578 173.750 176.300 0.046 0.000 1.213 236 M CA -1.055 54.276 55.300 0.051 0.000 0.901 236 M CB 2.241 34.905 32.600 0.106 0.000 1.718 236 M HN 0.220 nan 8.290 nan 0.000 0.469 237 L N 4.794 126.054 121.223 0.062 0.000 2.385 237 L HA 0.782 5.122 4.340 0.000 0.000 0.273 237 L C -1.909 175.036 176.870 0.125 0.000 0.990 237 L CA -0.439 54.447 54.840 0.077 0.000 0.821 237 L CB 2.197 44.281 42.059 0.040 0.000 1.279 237 L HN 0.519 nan 8.230 nan 0.000 0.412 238 V N 5.233 125.229 119.914 0.136 0.000 2.407 238 V HA 0.566 4.686 4.120 0.000 0.000 0.291 238 V C -0.817 175.370 176.094 0.155 0.000 1.018 238 V CA -0.435 61.933 62.300 0.112 0.000 0.842 238 V CB 1.048 32.935 31.823 0.107 0.000 0.996 238 V HN 1.025 nan 8.190 nan 0.000 0.426 239 H N 2.065 121.186 119.070 0.084 0.000 2.928 239 H HA 0.883 5.439 4.556 0.000 0.000 0.371 239 H C -0.023 175.335 175.328 0.050 0.000 1.186 239 H CA -0.345 55.762 56.048 0.098 0.000 1.134 239 H CB 1.863 31.747 29.762 0.204 0.000 1.824 239 H HN 0.671 nan 8.280 nan 0.000 0.554 240 G N 0.525 109.420 108.800 0.158 0.000 2.522 240 G HA2 0.566 4.526 3.960 0.000 0.000 0.304 240 G HA3 0.566 4.526 3.960 0.000 0.000 0.304 240 G C -0.874 174.060 174.900 0.056 0.000 1.210 240 G CA -1.010 44.117 45.100 0.044 0.000 0.960 240 G HN 0.666 nan 8.290 nan 0.000 0.497 241 I N -0.258 120.281 120.570 -0.051 0.000 2.619 241 I HA 0.590 4.760 4.170 0.000 0.000 0.292 241 I C 0.370 176.440 176.117 -0.078 0.000 1.100 241 I CA -0.645 60.572 61.300 -0.137 0.000 1.043 241 I CB 2.579 40.468 38.000 -0.184 0.000 1.239 241 I HN 0.693 nan 8.210 nan 0.000 0.420 242 G N 3.437 112.188 108.800 -0.081 0.000 2.605 242 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 242 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 242 G C -1.234 173.667 174.900 0.002 0.000 1.304 242 G CA -0.554 44.529 45.100 -0.029 0.000 0.941 242 G HN 0.548 nan 8.290 nan 0.000 0.475 243 E N 0.092 120.309 120.200 0.029 0.000 2.373 243 E HA 0.311 4.661 4.350 0.000 0.000 0.267 243 E C 1.249 177.908 176.600 0.100 0.000 1.032 243 E CA 0.140 56.574 56.400 0.057 0.000 0.889 243 E CB 1.761 31.489 29.700 0.047 0.000 0.984 243 E HN 0.483 nan 8.360 nan 0.000 0.425 244 A N 4.354 127.262 122.820 0.147 0.000 1.858 244 A HA -0.247 4.073 4.320 0.000 0.000 0.216 244 A C 2.031 179.738 177.584 0.205 0.000 1.190 244 A CA 1.843 54.044 52.037 0.273 0.000 0.617 244 A CB -0.277 18.893 19.000 0.285 0.000 0.827 244 A HN 0.666 nan 8.150 nan 0.000 0.443 245 K N -1.039 119.420 120.400 0.098 0.000 2.026 245 K HA -0.138 4.182 4.320 0.000 0.000 0.208 245 K C 2.072 178.705 176.600 0.055 0.000 1.048 245 K CA 1.888 58.202 56.287 0.045 0.000 0.929 245 K CB -0.386 32.127 32.500 0.022 0.000 0.713 245 K HN 0.457 nan 8.250 nan 0.000 0.439 246 T N 1.481 116.071 114.554 0.061 0.000 2.684 246 T HA -0.166 4.184 4.350 0.000 0.000 0.267 246 T C 1.798 176.539 174.700 0.069 0.000 1.036 246 T CA 1.528 63.658 62.100 0.051 0.000 1.148 246 T CB -0.074 68.818 68.868 0.040 0.000 0.863 246 T HN 0.180 nan 8.240 nan 0.000 0.436 247 M N 1.022 120.686 119.600 0.107 0.000 2.132 247 M HA 0.115 4.595 4.480 0.000 0.000 0.263 247 M C 2.830 179.236 176.300 0.175 0.000 1.065 247 M CA 1.215 56.591 55.300 0.127 0.000 1.122 247 M CB -1.582 31.090 32.600 0.121 0.000 1.365 247 M HN 0.315 nan 8.290 nan 0.000 0.411 248 A N -0.092 122.855 122.820 0.212 0.000 1.902 248 A HA -0.201 4.119 4.320 0.000 0.000 0.217 248 A C 2.138 179.752 177.584 0.049 0.000 1.181 248 A CA 1.563 53.668 52.037 0.114 0.000 0.623 248 A CB -0.661 18.299 19.000 -0.067 0.000 0.818 248 A HN 0.609 nan 8.150 nan 0.000 0.443 249 Q N -1.187 118.635 119.800 0.037 0.000 2.083 249 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 249 Q C 2.369 178.386 176.000 0.027 0.000 0.969 249 Q CA 1.363 57.178 55.803 0.020 0.000 0.838 249 Q CB -0.171 28.575 28.738 0.013 0.000 0.900 249 Q HN 0.679 nan 8.270 nan 0.000 0.436 250 R N 0.821 121.344 120.500 0.039 0.000 2.091 250 R HA -0.084 4.256 4.340 0.000 0.000 0.238 250 R C 0.565 176.887 176.300 0.038 0.000 1.136 250 R CA 0.869 56.990 56.100 0.035 0.000 0.959 250 R CB 0.209 30.532 30.300 0.038 0.000 0.856 250 R HN 0.068 nan 8.270 nan 0.000 0.437 251 R N -0.153 120.378 120.500 0.052 0.000 2.574 251 R HA 0.135 4.475 4.340 0.000 0.000 0.266 251 R C 0.076 176.399 176.300 0.039 0.000 1.157 251 R CA -0.444 55.688 56.100 0.053 0.000 1.187 251 R CB 0.267 30.616 30.300 0.083 0.000 1.179 251 R HN 0.122 nan 8.270 nan 0.000 0.600 252 N N 0.806 119.526 118.700 0.033 0.000 3.131 252 N HA 0.060 4.800 4.740 0.000 0.000 0.312 252 N C -1.047 174.470 175.510 0.012 0.000 1.433 252 N CA 0.053 53.114 53.050 0.019 0.000 1.141 252 N CB 0.644 39.139 38.487 0.013 0.000 1.431 252 N HN 0.431 nan 8.380 nan 0.000 0.523 253 T N 2.277 116.838 114.554 0.012 0.000 2.867 253 T HA 0.110 4.460 4.350 0.000 0.000 0.297 253 T C -2.156 172.527 174.700 -0.029 0.000 0.989 253 T CA -0.646 61.452 62.100 -0.004 0.000 1.159 253 T CB 0.694 69.545 68.868 -0.029 0.000 0.928 253 T HN 0.214 nan 8.240 nan 0.000 0.538 254 P HA 0.103 nan 4.420 nan 0.000 0.267 254 P C 0.967 178.230 177.300 -0.062 0.000 1.201 254 P CA -0.218 62.859 63.100 -0.039 0.000 0.775 254 P CB 0.511 32.191 31.700 -0.034 0.000 0.854 255 L N 1.540 122.730 121.223 -0.055 0.000 2.083 255 L HA -0.225 4.115 4.340 0.000 0.000 0.209 255 L C 2.381 179.202 176.870 -0.082 0.000 1.083 255 L CA 1.746 56.548 54.840 -0.063 0.000 0.752 255 L CB -0.719 41.312 42.059 -0.047 0.000 0.899 255 L HN 0.548 nan 8.230 nan 0.000 0.433 256 E N -0.465 119.689 120.200 -0.076 0.000 2.110 256 E HA -0.249 4.101 4.350 0.000 0.000 0.193 256 E C 1.292 177.811 176.600 -0.135 0.000 0.988 256 E CA 1.540 57.889 56.400 -0.085 0.000 0.804 256 E CB -0.249 29.413 29.700 -0.063 0.000 0.745 256 E HN 0.437 nan 8.360 nan 0.000 0.458 257 D N 0.984 121.285 120.400 -0.165 0.000 2.162 257 D HA -0.024 4.616 4.640 0.000 0.000 0.203 257 D C 2.190 178.270 176.300 -0.367 0.000 0.967 257 D CA 0.621 54.431 54.000 -0.318 0.000 0.840 257 D CB -0.126 40.516 40.800 -0.264 0.000 0.972 257 D HN 0.218 nan 8.370 nan 0.000 0.482 258 L N 0.836 121.916 121.223 -0.237 0.000 2.042 258 L HA -0.192 4.148 4.340 0.000 0.000 0.210 258 L C 2.498 179.254 176.870 -0.190 0.000 1.076 258 L CA 1.227 55.941 54.840 -0.210 0.000 0.749 258 L CB -0.325 41.656 42.059 -0.130 0.000 0.893 258 L HN -0.005 nan 8.230 nan 0.000 0.432 259 K N 0.634 120.941 120.400 -0.155 0.000 2.057 259 K HA -0.252 4.068 4.320 0.000 0.000 0.207 259 K C 2.250 178.765 176.600 -0.142 0.000 1.049 259 K CA 1.585 57.798 56.287 -0.123 0.000 0.931 259 K CB 0.007 32.452 32.500 -0.093 0.000 0.714 259 K HN 0.141 nan 8.250 nan 0.000 0.440 260 K N 0.814 121.097 120.400 -0.195 0.000 2.057 260 K HA -0.109 4.211 4.320 0.000 0.000 0.206 260 K C 2.066 178.539 176.600 -0.212 0.000 1.050 260 K CA 1.318 57.488 56.287 -0.196 0.000 0.935 260 K CB -0.100 32.252 32.500 -0.247 0.000 0.715 260 K HN 0.138 nan 8.250 nan 0.000 0.439 261 I N 1.313 121.690 120.570 -0.322 0.000 2.208 261 I HA -0.281 3.889 4.170 0.000 0.000 0.245 261 I C 2.121 178.147 176.117 -0.151 0.000 1.097 261 I CA 1.572 62.697 61.300 -0.292 0.000 1.363 261 I CB -0.340 37.377 38.000 -0.470 0.000 1.051 261 I HN 0.317 nan 8.210 nan 0.000 0.413 262 D N 0.845 121.165 120.400 -0.133 0.000 2.097 262 D HA -0.195 4.445 4.640 0.000 0.000 0.197 262 D C 1.764 178.031 176.300 -0.054 0.000 0.984 262 D CA 1.320 55.274 54.000 -0.077 0.000 0.826 262 D CB -0.026 40.730 40.800 -0.073 0.000 0.973 262 D HN 0.155 nan 8.370 nan 0.000 0.460 263 D N -0.314 120.049 120.400 -0.062 0.000 2.178 263 D HA -0.083 4.558 4.640 0.000 0.000 0.201 263 D C 1.171 177.456 176.300 -0.025 0.000 0.980 263 D CA 0.684 54.660 54.000 -0.041 0.000 0.842 263 D CB -0.240 40.533 40.800 -0.045 0.000 0.948 263 D HN 0.277 nan 8.370 nan 0.000 0.472 264 N N 1.026 119.710 118.700 -0.027 0.000 2.322 264 N HA -0.051 4.689 4.740 0.000 0.000 0.194 264 N C -0.624 174.895 175.510 0.015 0.000 1.126 264 N CA 0.165 53.214 53.050 -0.001 0.000 0.845 264 N CB 0.560 39.050 38.487 0.005 0.000 0.976 264 N HN 0.024 nan 8.380 nan 0.000 0.475 265 D N 0.468 120.872 120.400 0.006 0.000 2.689 265 D HA -0.175 4.465 4.640 0.000 0.000 0.237 265 D C 0.080 176.409 176.300 0.048 0.000 1.148 265 D CA 0.515 54.528 54.000 0.021 0.000 0.656 265 D CB -1.415 39.400 40.800 0.025 0.000 1.050 265 D HN 0.317 nan 8.370 nan 0.000 0.426 266 A N -0.290 122.561 122.820 0.051 0.000 2.498 266 A HA 0.346 4.666 4.320 0.000 0.000 0.239 266 A C 1.439 179.091 177.584 0.112 0.000 1.068 266 A CA 0.030 52.132 52.037 0.109 0.000 0.766 266 A CB 0.831 19.905 19.000 0.123 0.000 1.003 266 A HN 0.157 nan 8.150 nan 0.000 0.497 267 V N 1.283 121.286 119.914 0.147 0.000 3.359 267 V HA 0.177 4.297 4.120 0.000 0.000 0.245 267 V C 1.048 177.224 176.094 0.137 0.000 1.247 267 V CA 1.521 63.893 62.300 0.119 0.000 1.145 267 V CB 0.255 32.138 31.823 0.101 0.000 0.906 267 V HN 0.948 nan 8.190 nan 0.000 0.464 268 T N -0.273 114.397 114.554 0.194 0.000 2.864 268 T HA 0.546 4.896 4.350 0.000 0.000 0.299 268 T C -1.982 172.846 174.700 0.212 0.000 1.166 268 T CA -0.364 61.834 62.100 0.164 0.000 1.007 268 T CB 2.218 71.156 68.868 0.116 0.000 1.219 268 T HN 0.212 nan 8.240 nan 0.000 0.506 269 E N 0.812 121.038 120.200 0.044 0.000 2.331 269 E HA 0.692 5.042 4.350 0.000 0.000 0.275 269 E C -1.900 174.547 176.600 -0.254 0.000 0.895 269 E CA -0.746 55.559 56.400 -0.158 0.000 0.753 269 E CB 2.003 31.474 29.700 -0.383 0.000 1.216 269 E HN 0.919 nan 8.360 nan 0.000 0.434 270 A N 2.774 125.369 122.820 -0.376 0.000 2.517 270 A HA 0.522 4.842 4.320 0.000 0.000 0.297 270 A C -0.671 176.339 177.584 -0.957 0.000 1.050 270 A CA -0.368 51.249 52.037 -0.699 0.000 0.694 270 A CB -0.033 18.255 19.000 -1.187 0.000 1.277 270 A HN 1.017 nan 8.150 nan 0.000 0.400 271 F N 0.237 120.137 119.950 -0.084 0.000 2.925 271 F HA -0.113 4.414 4.527 0.000 0.000 0.239 271 F C 1.226 177.052 175.800 0.043 0.000 1.009 271 F CA 0.726 58.715 58.000 -0.019 0.000 0.847 271 F CB -1.695 37.282 39.000 -0.039 0.000 0.719 271 F HN 2.364 nan 8.300 nan 0.000 0.826 272 G N -1.599 107.145 108.800 -0.092 0.000 2.143 272 G HA2 -0.322 3.638 3.960 0.000 0.000 0.249 272 G HA3 -0.322 3.638 3.960 0.000 0.000 0.249 272 G C -0.234 174.408 174.900 -0.430 0.000 0.981 272 G CA 0.088 45.065 45.100 -0.206 0.000 0.665 272 G HN 0.877 nan 8.290 nan 0.000 0.528 273 Y N -0.703 119.286 120.300 -0.519 0.000 2.393 273 Y HA 0.664 5.214 4.550 0.000 0.000 0.341 273 Y C 0.116 175.512 175.900 -0.839 0.000 0.988 273 Y CA -1.148 56.565 58.100 -0.646 0.000 1.078 273 Y CB 1.390 39.386 38.460 -0.773 0.000 1.203 273 Y HN 0.133 nan 8.280 nan 0.000 0.453 274 Y N 3.005 123.074 120.300 -0.385 0.000 2.341 274 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 274 Y C -0.928 174.778 175.900 -0.323 0.000 1.014 274 Y CA -0.998 56.978 58.100 -0.205 0.000 1.111 274 Y CB 0.966 39.411 38.460 -0.025 0.000 1.194 274 Y HN 0.396 nan 8.280 nan 0.000 0.462 275 F N 2.092 122.139 119.950 0.163 0.000 2.546 275 F HA 0.405 4.932 4.527 0.000 0.000 0.320 275 F C 0.150 176.007 175.800 0.094 0.000 1.076 275 F CA -1.321 56.743 58.000 0.108 0.000 0.928 275 F CB 1.233 40.271 39.000 0.064 0.000 1.189 275 F HN 0.528 nan 8.300 nan 0.000 0.465 276 N N 1.130 119.984 118.700 0.256 0.000 2.322 276 N HA 0.305 5.045 4.740 0.000 0.000 0.270 276 N C 0.803 176.394 175.510 0.136 0.000 1.286 276 N CA -0.066 53.079 53.050 0.160 0.000 0.948 276 N CB 0.013 38.566 38.487 0.109 0.000 1.164 276 N HN 0.662 nan 8.380 nan 0.000 0.551 277 A N -1.144 121.729 122.820 0.089 0.000 2.070 277 A HA -0.131 4.189 4.320 0.000 0.000 0.220 277 A C 0.943 178.556 177.584 0.048 0.000 1.159 277 A CA 1.380 53.455 52.037 0.063 0.000 0.656 277 A CB -0.596 18.433 19.000 0.048 0.000 0.800 277 A HN 0.706 nan 8.150 nan 0.000 0.453 278 D N -1.051 119.380 120.400 0.053 0.000 2.328 278 D HA 0.253 4.893 4.640 0.000 0.000 0.221 278 D C 1.249 177.563 176.300 0.022 0.000 1.072 278 D CA 0.884 54.904 54.000 0.033 0.000 0.850 278 D CB 0.009 40.831 40.800 0.036 0.000 0.922 278 D HN 0.548 nan 8.370 nan 0.000 0.516 279 G N 1.800 110.621 108.800 0.036 0.000 2.160 279 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 279 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 279 G C -0.012 174.988 174.900 0.165 0.000 1.008 279 G CA 0.001 45.090 45.100 -0.018 0.000 0.724 279 G HN 0.365 nan 8.290 nan 0.000 0.514 280 E N -0.346 119.987 120.200 0.221 0.000 2.249 280 E HA 0.465 4.815 4.350 0.000 0.000 0.280 280 E C 0.568 177.330 176.600 0.271 0.000 1.016 280 E CA -0.925 55.610 56.400 0.226 0.000 0.830 280 E CB 2.039 31.812 29.700 0.121 0.000 1.081 280 E HN 0.085 nan 8.360 nan 0.000 0.395 281 V N 3.563 123.582 119.914 0.174 0.000 2.540 281 V HA -0.068 4.052 4.120 0.000 0.000 0.297 281 V C 1.129 177.231 176.094 0.013 0.000 1.024 281 V CA 0.438 62.701 62.300 -0.063 0.000 1.105 281 V CB 0.654 32.453 31.823 -0.040 0.000 0.938 281 V HN 0.698 nan 8.190 nan 0.000 0.482 282 V N 1.416 121.336 119.914 0.010 0.000 3.612 282 V HA 0.433 4.553 4.120 0.000 0.000 0.268 282 V C 0.284 176.444 176.094 0.109 0.000 1.365 282 V CA 0.447 62.785 62.300 0.062 0.000 1.044 282 V CB -0.238 31.629 31.823 0.073 0.000 0.820 282 V HN 0.909 nan 8.190 nan 0.000 0.444 283 H N 0.716 119.772 119.070 -0.023 0.000 3.079 283 H HA 0.681 5.237 4.556 0.000 0.000 0.356 283 H C -1.232 174.074 175.328 -0.037 0.000 1.221 283 H CA -0.574 55.461 56.048 -0.022 0.000 1.185 283 H CB 2.020 31.743 29.762 -0.066 0.000 1.882 283 H HN 0.276 nan 8.280 nan 0.000 0.543 284 K N 4.332 124.236 120.400 -0.827 0.000 2.443 284 K HA 0.498 4.818 4.320 0.000 0.000 0.252 284 K C -1.333 174.771 176.600 -0.826 0.000 0.933 284 K CA -0.894 54.892 56.287 -0.835 0.000 0.792 284 K CB 1.873 33.837 32.500 -0.893 0.000 1.185 284 K HN 0.389 nan 8.250 nan 0.000 0.425 285 V N 4.798 124.409 119.914 -0.504 0.000 2.521 285 V HA 0.062 4.182 4.120 0.000 0.000 0.286 285 V C 0.232 176.142 176.094 -0.306 0.000 1.034 285 V CA -0.139 62.023 62.300 -0.230 0.000 1.045 285 V CB 0.434 32.210 31.823 -0.078 0.000 0.974 285 V HN 0.707 nan 8.190 nan 0.000 0.480 286 H N 3.407 122.374 119.070 -0.171 0.000 2.782 286 H HA 0.447 5.003 4.556 0.000 0.000 0.285 286 H C 0.081 175.362 175.328 -0.078 0.000 1.093 286 H CA 0.073 56.044 56.048 -0.128 0.000 1.410 286 H CB 1.309 31.009 29.762 -0.103 0.000 1.439 286 H HN 0.644 nan 8.280 nan 0.000 0.469 287 S N 2.778 118.485 115.700 0.011 0.000 2.537 287 S HA 0.288 4.758 4.470 0.000 0.000 0.271 287 S C -0.310 174.335 174.600 0.074 0.000 1.148 287 S CA -0.839 57.389 58.200 0.046 0.000 0.868 287 S CB 1.074 64.284 63.200 0.016 0.000 1.115 287 S HN 0.441 nan 8.310 nan 0.000 0.461 288 V N 2.414 122.399 119.914 0.119 0.000 3.319 288 V HA 0.960 5.080 4.120 0.000 0.000 0.303 288 V C 1.220 177.352 176.094 0.064 0.000 1.094 288 V CA 0.807 63.168 62.300 0.101 0.000 1.106 288 V CB -0.036 31.855 31.823 0.113 0.000 1.099 288 V HN 2.067 nan 8.190 nan 0.000 0.476 289 G N 1.170 109.998 108.800 0.047 0.000 2.466 289 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 289 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 289 G C -0.173 174.743 174.900 0.027 0.000 1.237 289 G CA -0.082 45.036 45.100 0.029 0.000 0.954 289 G HN 1.362 nan 8.290 nan 0.000 0.580 290 M N 1.413 121.019 119.600 0.010 0.000 2.260 290 M HA 0.257 4.737 4.480 0.000 0.000 0.348 290 M C 0.218 176.543 176.300 0.041 0.000 1.342 290 M CA 0.366 55.654 55.300 -0.019 0.000 1.040 290 M CB 0.229 32.771 32.600 -0.096 0.000 1.810 290 M HN 0.575 nan 8.290 nan 0.000 0.453 291 Q N 3.351 123.174 119.800 0.038 0.000 2.297 291 Q HA 0.212 4.552 4.340 0.000 0.000 0.269 291 Q C 0.399 176.398 176.000 -0.002 0.000 1.051 291 Q CA -0.611 55.276 55.803 0.140 0.000 0.869 291 Q CB 1.289 30.104 28.738 0.128 0.000 1.346 291 Q HN 0.860 nan 8.270 nan 0.000 0.457 292 L N 1.279 122.447 121.223 -0.092 0.000 2.079 292 L HA -0.179 4.161 4.340 0.000 0.000 0.210 292 L C 1.099 177.900 176.870 -0.115 0.000 1.081 292 L CA 2.088 56.770 54.840 -0.264 0.000 0.752 292 L CB -0.282 41.414 42.059 -0.605 0.000 0.896 292 L HN 0.535 nan 8.230 nan 0.000 0.433 293 D N -0.275 120.093 120.400 -0.053 0.000 2.309 293 D HA -0.147 4.493 4.640 0.000 0.000 0.212 293 D C 1.514 177.791 176.300 -0.038 0.000 0.968 293 D CA 0.999 54.982 54.000 -0.028 0.000 0.882 293 D CB -0.128 40.673 40.800 0.000 0.000 0.918 293 D HN 0.472 nan 8.370 nan 0.000 0.503 294 D N 0.285 120.650 120.400 -0.057 0.000 2.277 294 D HA -0.044 4.596 4.640 0.000 0.000 0.208 294 D C 2.290 178.538 176.300 -0.087 0.000 0.962 294 D CA 0.099 54.061 54.000 -0.063 0.000 0.865 294 D CB -0.046 40.715 40.800 -0.066 0.000 0.939 294 D HN 0.435 nan 8.370 nan 0.000 0.510 295 I N -0.763 119.732 120.570 -0.125 0.000 2.493 295 I HA -0.200 3.970 4.170 0.000 0.000 0.254 295 I C 1.135 177.221 176.117 -0.051 0.000 1.160 295 I CA 1.341 62.567 61.300 -0.123 0.000 1.445 295 I CB -0.208 37.687 38.000 -0.176 0.000 1.086 295 I HN -0.318 nan 8.210 nan 0.000 0.433 296 D N 2.410 122.789 120.400 -0.036 0.000 2.149 296 D HA -0.144 4.496 4.640 0.000 0.000 0.198 296 D C 2.261 178.553 176.300 -0.014 0.000 0.990 296 D CA 1.816 55.806 54.000 -0.016 0.000 0.839 296 D CB -0.155 40.637 40.800 -0.013 0.000 0.948 296 D HN 0.581 nan 8.370 nan 0.000 0.460 297 A N 0.051 122.858 122.820 -0.021 0.000 2.167 297 A HA 0.096 4.416 4.320 0.000 0.000 0.214 297 A C 0.966 178.541 177.584 -0.015 0.000 1.151 297 A CA 0.008 52.035 52.037 -0.016 0.000 0.735 297 A CB -0.306 18.683 19.000 -0.018 0.000 0.802 297 A HN 0.163 nan 8.150 nan 0.000 0.467 298 I N 0.655 121.214 120.570 -0.019 0.000 2.379 298 I HA 0.122 4.292 4.170 0.000 0.000 0.290 298 I C -1.594 174.525 176.117 0.004 0.000 1.063 298 I CA -1.725 59.567 61.300 -0.012 0.000 1.351 298 I CB 1.399 39.386 38.000 -0.022 0.000 1.410 298 I HN 0.045 nan 8.210 nan 0.000 0.505 299 P HA -0.114 nan 4.420 nan 0.000 0.215 299 P C -0.255 177.058 177.300 0.021 0.000 1.157 299 P CA 1.423 64.530 63.100 0.013 0.000 0.868 299 P CB 0.229 31.937 31.700 0.012 0.000 0.788 300 D N -0.272 120.145 120.400 0.028 0.000 2.481 300 D HA 0.340 4.980 4.640 0.000 0.000 0.246 300 D C -0.222 176.108 176.300 0.050 0.000 1.109 300 D CA -0.234 53.785 54.000 0.033 0.000 0.845 300 D CB 1.561 42.377 40.800 0.027 0.000 1.160 300 D HN 0.040 nan 8.370 nan 0.000 0.534 301 I N 3.031 123.642 120.570 0.068 0.000 2.406 301 I HA 0.388 4.558 4.170 0.000 0.000 0.290 301 I C -0.088 176.088 176.117 0.099 0.000 0.999 301 I CA -0.657 60.711 61.300 0.114 0.000 1.124 301 I CB 1.784 39.890 38.000 0.176 0.000 1.289 301 I HN 0.123 nan 8.210 nan 0.000 0.441 302 I N 5.891 126.501 120.570 0.067 0.000 2.382 302 I HA 0.515 4.685 4.170 0.000 0.000 0.286 302 I C 0.149 176.196 176.117 -0.116 0.000 1.002 302 I CA -0.448 60.852 61.300 0.000 0.000 1.135 302 I CB 1.715 39.706 38.000 -0.014 0.000 1.288 302 I HN 0.591 nan 8.210 nan 0.000 0.448 303 A N 6.574 129.295 122.820 -0.165 0.000 2.309 303 A HA 0.785 5.105 4.320 0.000 0.000 0.298 303 A C -0.490 177.000 177.584 -0.156 0.000 1.165 303 A CA -0.417 51.381 52.037 -0.399 0.000 0.821 303 A CB 0.949 19.823 19.000 -0.210 0.000 1.102 303 A HN 0.468 nan 8.150 nan 0.000 0.500 304 V N 1.342 121.164 119.914 -0.154 0.000 2.409 304 V HA 0.752 4.872 4.120 0.000 0.000 0.290 304 V C 0.049 176.116 176.094 -0.045 0.000 1.017 304 V CA 0.165 62.426 62.300 -0.066 0.000 0.841 304 V CB 0.753 32.548 31.823 -0.047 0.000 1.003 304 V HN 1.500 nan 8.190 nan 0.000 0.426 305 A N 3.453 126.262 122.820 -0.018 0.000 2.547 305 A HA 0.956 5.276 4.320 0.000 0.000 0.298 305 A C -0.300 177.285 177.584 0.003 0.000 1.062 305 A CA 0.161 52.194 52.037 -0.007 0.000 0.748 305 A CB 1.729 20.729 19.000 0.000 0.000 1.288 305 A HN 1.356 nan 8.150 nan 0.000 0.396 306 G N -0.410 108.385 108.800 -0.008 0.000 2.782 306 G HA2 0.982 4.942 3.960 0.000 0.000 0.304 306 G HA3 0.982 4.942 3.960 0.000 0.000 0.304 306 G C 0.163 175.050 174.900 -0.022 0.000 1.315 306 G CA -0.053 45.039 45.100 -0.014 0.000 0.791 306 G HN 2.662 nan 8.290 nan 0.000 0.519 307 G N -1.469 107.312 108.800 -0.033 0.000 2.907 307 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 307 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 307 G C 0.960 175.846 174.900 -0.024 0.000 1.115 307 G CA 0.504 45.580 45.100 -0.040 0.000 0.760 307 G HN 2.009 nan 8.290 nan 0.000 0.620 308 S N 0.201 115.884 115.700 -0.028 0.000 2.400 308 S HA -0.167 4.303 4.470 0.000 0.000 0.232 308 S C 2.692 177.288 174.600 -0.006 0.000 1.025 308 S CA 2.221 60.412 58.200 -0.016 0.000 0.993 308 S CB -0.415 62.774 63.200 -0.019 0.000 0.808 308 S HN 2.327 nan 8.310 nan 0.000 0.478 309 S N 1.654 117.349 115.700 -0.008 0.000 2.469 309 S HA 0.042 4.512 4.470 0.000 0.000 0.238 309 S C 1.416 176.021 174.600 0.009 0.000 0.998 309 S CA 0.578 58.778 58.200 0.000 0.000 0.957 309 S CB -0.414 62.785 63.200 -0.003 0.000 0.764 309 S HN 0.621 nan 8.310 nan 0.000 0.514 310 K N 0.453 120.858 120.400 0.009 0.000 2.372 310 K HA 0.435 4.755 4.320 0.000 0.000 0.200 310 K C 1.974 178.593 176.600 0.032 0.000 1.022 310 K CA 0.377 56.676 56.287 0.020 0.000 1.125 310 K CB 0.115 32.624 32.500 0.015 0.000 0.855 310 K HN 0.412 nan 8.250 nan 0.000 0.524 311 A N 1.906 124.742 122.820 0.027 0.000 1.883 311 A HA -0.226 4.094 4.320 0.000 0.000 0.217 311 A C 1.896 179.508 177.584 0.048 0.000 1.186 311 A CA 1.542 53.600 52.037 0.035 0.000 0.624 311 A CB -0.244 18.769 19.000 0.022 0.000 0.822 311 A HN 0.299 nan 8.150 nan 0.000 0.444 312 E N -0.521 119.703 120.200 0.041 0.000 2.072 312 E HA -0.076 4.274 4.350 0.000 0.000 0.191 312 E C 2.324 178.958 176.600 0.057 0.000 0.985 312 E CA 0.886 57.314 56.400 0.046 0.000 0.801 312 E CB -0.267 29.456 29.700 0.038 0.000 0.750 312 E HN 0.624 nan 8.360 nan 0.000 0.452 313 A N 0.993 123.846 122.820 0.055 0.000 1.902 313 A HA -0.171 4.149 4.320 0.000 0.000 0.217 313 A C 2.145 179.769 177.584 0.066 0.000 1.181 313 A CA 1.059 53.130 52.037 0.056 0.000 0.623 313 A CB -0.525 18.499 19.000 0.039 0.000 0.818 313 A HN 0.138 nan 8.150 nan 0.000 0.443 314 I N -0.759 119.868 120.570 0.095 0.000 2.179 314 I HA -0.259 3.911 4.170 0.000 0.000 0.242 314 I C 2.567 178.842 176.117 0.262 0.000 1.088 314 I CA 1.804 63.220 61.300 0.194 0.000 1.357 314 I CB -0.328 37.796 38.000 0.207 0.000 1.051 314 I HN 0.528 nan 8.210 nan 0.000 0.409 315 E N 1.148 121.450 120.200 0.170 0.000 2.070 315 E HA -0.286 4.064 4.350 0.000 0.000 0.197 315 E C 2.218 178.879 176.600 0.102 0.000 1.004 315 E CA 1.608 58.094 56.400 0.143 0.000 0.805 315 E CB -0.062 29.686 29.700 0.081 0.000 0.744 315 E HN 0.498 nan 8.360 nan 0.000 0.451 316 A N 0.069 122.927 122.820 0.062 0.000 1.898 316 A HA -0.190 4.131 4.320 0.000 0.000 0.216 316 A C 2.059 179.590 177.584 -0.090 0.000 1.181 316 A CA 1.427 53.473 52.037 0.015 0.000 0.620 316 A CB -0.933 18.095 19.000 0.047 0.000 0.819 316 A HN 0.588 nan 8.150 nan 0.000 0.442 317 Y N -0.422 119.709 120.300 -0.282 0.000 2.165 317 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 317 Y C 1.330 176.863 175.900 -0.612 0.000 1.155 317 Y CA 1.574 59.289 58.100 -0.640 0.000 1.164 317 Y CB -0.384 37.605 38.460 -0.784 0.000 0.978 317 Y HN 0.260 nan 8.280 nan 0.000 0.513 318 F N 0.236 120.036 119.950 -0.251 0.000 2.731 318 F HA 0.125 4.652 4.527 0.000 0.000 0.304 318 F C 1.812 177.491 175.800 -0.201 0.000 1.133 318 F CA 0.001 57.844 58.000 -0.261 0.000 1.380 318 F CB -0.204 38.749 39.000 -0.079 0.000 1.079 318 F HN -0.113 nan 8.300 nan 0.000 0.550 319 K N 0.409 120.763 120.400 -0.077 0.000 2.209 319 K HA -0.064 4.256 4.320 0.000 0.000 0.204 319 K C 0.816 177.370 176.600 -0.076 0.000 1.048 319 K CA 0.870 57.126 56.287 -0.051 0.000 0.940 319 K CB 0.016 32.488 32.500 -0.048 0.000 0.729 319 K HN 0.140 nan 8.250 nan 0.000 0.451 320 K N 0.823 121.126 120.400 -0.161 0.000 2.095 320 K HA 0.311 4.631 4.320 0.000 0.000 0.252 320 K C -2.557 173.975 176.600 -0.114 0.000 0.977 320 K CA -2.439 53.767 56.287 -0.135 0.000 0.900 320 K CB 0.581 32.977 32.500 -0.174 0.000 1.060 320 K HN -0.204 nan 8.250 nan 0.000 0.449 321 P HA 0.215 nan 4.420 nan 0.000 0.271 321 P C 0.105 177.388 177.300 -0.028 0.000 1.233 321 P CA -0.113 62.972 63.100 -0.024 0.000 0.764 321 P CB 0.567 32.258 31.700 -0.016 0.000 0.825 322 R N 2.024 122.545 120.500 0.035 0.000 2.476 322 R HA 0.148 4.488 4.340 0.000 0.000 0.276 322 R C -0.018 176.354 176.300 0.120 0.000 0.941 322 R CA -0.250 55.890 56.100 0.068 0.000 1.088 322 R CB -0.493 29.882 30.300 0.124 0.000 1.216 322 R HN 0.407 nan 8.270 nan 0.000 0.533 323 N N 1.767 120.519 118.700 0.086 0.000 2.714 323 N HA -0.142 4.598 4.740 0.000 0.000 0.252 323 N C -0.850 174.717 175.510 0.094 0.000 1.014 323 N CA 1.326 54.414 53.050 0.064 0.000 0.735 323 N CB -0.980 37.532 38.487 0.041 0.000 0.924 323 N HN 0.147 nan 8.380 nan 0.000 0.540 324 T N -0.362 114.275 114.554 0.138 0.000 2.887 324 T HA 0.498 4.848 4.350 0.000 0.000 0.288 324 T C 0.393 175.134 174.700 0.067 0.000 1.021 324 T CA -0.523 61.687 62.100 0.182 0.000 1.000 324 T CB 2.654 71.791 68.868 0.450 0.000 1.034 324 T HN -0.112 nan 8.240 nan 0.000 0.467 325 V N 3.634 123.575 119.914 0.046 0.000 2.432 325 V HA 0.399 4.519 4.120 0.000 0.000 0.275 325 V C -0.233 175.849 176.094 -0.021 0.000 1.043 325 V CA -0.639 61.649 62.300 -0.020 0.000 0.925 325 V CB 1.102 32.911 31.823 -0.023 0.000 0.985 325 V HN 0.621 nan 8.190 nan 0.000 0.466 326 L N 7.021 128.190 121.223 -0.091 0.000 2.296 326 L HA 0.613 4.953 4.340 0.000 0.000 0.286 326 L C -0.376 176.457 176.870 -0.061 0.000 1.023 326 L CA 0.150 54.948 54.840 -0.070 0.000 0.812 326 L CB 1.689 43.639 42.059 -0.182 0.000 1.223 326 L HN 0.416 nan 8.230 nan 0.000 0.421 327 V N 5.307 125.198 119.914 -0.039 0.000 2.350 327 V HA 0.662 4.782 4.120 0.000 0.000 0.276 327 V C 0.284 176.363 176.094 -0.026 0.000 1.028 327 V CA -0.105 62.173 62.300 -0.037 0.000 0.860 327 V CB 0.958 32.760 31.823 -0.036 0.000 0.990 327 V HN 0.966 nan 8.190 nan 0.000 0.453 328 T N 2.925 117.463 114.554 -0.027 0.000 2.654 328 T HA 0.568 4.918 4.350 0.000 0.000 0.289 328 T C -1.864 172.821 174.700 -0.025 0.000 1.062 328 T CA -0.459 61.629 62.100 -0.019 0.000 1.041 328 T CB 1.958 70.820 68.868 -0.010 0.000 1.417 328 T HN 0.835 nan 8.240 nan 0.000 0.510 329 D N -0.563 119.821 120.400 -0.027 0.000 2.533 329 D HA 0.417 5.057 4.640 0.000 0.000 0.247 329 D C 0.693 176.975 176.300 -0.030 0.000 1.056 329 D CA -0.638 53.343 54.000 -0.033 0.000 1.054 329 D CB 0.559 41.330 40.800 -0.049 0.000 1.400 329 D HN 0.609 nan 8.370 nan 0.000 0.533 330 E N -0.171 120.010 120.200 -0.031 0.000 2.153 330 E HA -0.076 4.274 4.350 0.000 0.000 0.194 330 E C 1.925 178.508 176.600 -0.027 0.000 0.988 330 E CA 1.164 57.549 56.400 -0.026 0.000 0.811 330 E CB -0.287 29.400 29.700 -0.022 0.000 0.746 330 E HN 0.658 nan 8.360 nan 0.000 0.466 331 G N 1.459 110.236 108.800 -0.037 0.000 2.491 331 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 331 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 331 G C 1.679 176.565 174.900 -0.023 0.000 1.180 331 G CA 1.111 46.189 45.100 -0.037 0.000 0.774 331 G HN 0.371 nan 8.290 nan 0.000 0.562 332 A N 0.972 123.780 122.820 -0.019 0.000 1.873 332 A HA 0.337 4.657 4.320 0.000 0.000 0.215 332 A C 2.834 180.417 177.584 -0.002 0.000 1.186 332 A CA 2.363 54.397 52.037 -0.005 0.000 0.616 332 A CB -0.862 18.140 19.000 0.004 0.000 0.823 332 A HN 0.837 nan 8.150 nan 0.000 0.442 333 A N -0.254 122.560 122.820 -0.010 0.000 1.873 333 A HA -0.124 4.196 4.320 0.000 0.000 0.215 333 A C 2.119 179.696 177.584 -0.011 0.000 1.186 333 A CA 1.753 53.783 52.037 -0.012 0.000 0.616 333 A CB -0.426 18.561 19.000 -0.022 0.000 0.823 333 A HN 0.517 nan 8.150 nan 0.000 0.442 334 K N -0.400 119.992 120.400 -0.012 0.000 2.097 334 K HA -0.141 4.179 4.320 0.000 0.000 0.206 334 K C 2.201 178.797 176.600 -0.006 0.000 1.049 334 K CA 1.560 57.841 56.287 -0.010 0.000 0.933 334 K CB -0.114 32.379 32.500 -0.011 0.000 0.717 334 K HN 0.501 nan 8.250 nan 0.000 0.442 335 K N 1.394 121.792 120.400 -0.005 0.000 2.025 335 K HA -0.096 4.224 4.320 0.000 0.000 0.207 335 K C 2.166 178.769 176.600 0.005 0.000 1.049 335 K CA 0.791 57.078 56.287 -0.000 0.000 0.933 335 K CB -0.075 32.425 32.500 -0.000 0.000 0.714 335 K HN 0.062 nan 8.250 nan 0.000 0.438 336 L N 1.096 122.323 121.223 0.008 0.000 2.012 336 L HA -0.156 4.184 4.340 0.000 0.000 0.210 336 L C 1.829 178.704 176.870 0.007 0.000 1.073 336 L CA 1.350 56.199 54.840 0.014 0.000 0.748 336 L CB -0.050 42.022 42.059 0.021 0.000 0.891 336 L HN 0.242 nan 8.230 nan 0.000 0.431 337 L N -0.542 120.681 121.223 0.000 0.000 2.591 337 L HA 0.072 4.412 4.340 0.000 0.000 0.228 337 L C 0.574 177.443 176.870 -0.003 0.000 1.133 337 L CA -0.038 54.800 54.840 -0.004 0.000 0.880 337 L CB -0.195 41.858 42.059 -0.010 0.000 1.033 337 L HN 0.269 nan 8.230 nan 0.000 0.450 338 R N 0.360 120.860 120.500 -0.001 0.000 3.333 338 R HA -0.234 4.106 4.340 0.000 0.000 0.256 338 R C -0.130 176.169 176.300 -0.003 0.000 1.010 338 R CA 0.811 56.910 56.100 -0.001 0.000 0.680 338 R CB -1.910 28.390 30.300 0.000 0.000 1.102 338 R HN 0.281 nan 8.270 nan 0.000 0.440 339 D N 0.125 120.523 120.400 -0.004 0.000 2.696 339 D HA 0.323 4.963 4.640 0.000 0.000 0.269 339 D C 0.209 176.506 176.300 -0.005 0.000 1.319 339 D CA 1.221 55.218 54.000 -0.005 0.000 0.826 339 D CB 0.629 41.425 40.800 -0.007 0.000 1.086 339 D HN 0.621 nan 8.370 nan 0.000 0.481 340 E N 0.000 120.197 120.200 -0.004 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 340 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440