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 2px0_1_D DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.295 177.300 -0.009 0.000 1.155 109 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 109 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 110 E N -0.060 120.134 120.200 -0.009 0.000 4.395 110 E HA 0.354 4.704 4.350 -0.001 0.000 0.130 110 E C -2.210 174.384 176.600 -0.010 0.000 1.315 110 E CA -0.336 56.058 56.400 -0.009 0.000 0.744 110 E CB -0.653 29.042 29.700 -0.008 0.000 2.163 110 E HN 0.201 nan 8.360 nan 0.000 0.594 111 P HA 0.093 nan 4.420 nan 0.000 0.239 111 P C 0.682 177.975 177.300 -0.012 0.000 1.184 111 P CA 0.845 63.939 63.100 -0.011 0.000 0.760 111 P CB 0.063 31.757 31.700 -0.009 0.000 0.884 112 L N -1.019 120.198 121.223 -0.011 0.000 2.275 112 L HA -0.055 4.285 4.340 -0.001 0.000 0.215 112 L C 2.650 179.509 176.870 -0.017 0.000 1.119 112 L CA 0.898 55.731 54.840 -0.012 0.000 0.790 112 L CB -0.773 41.281 42.059 -0.008 0.000 0.919 112 L HN -0.027 nan 8.230 nan 0.000 0.443 113 R N 1.599 122.089 120.500 -0.016 0.000 2.083 113 R HA -0.243 4.097 4.340 -0.001 0.000 0.237 113 R C 2.352 178.638 176.300 -0.023 0.000 1.137 113 R CA 1.989 58.078 56.100 -0.019 0.000 0.951 113 R CB -0.193 30.097 30.300 -0.016 0.000 0.851 113 R HN 0.254 nan 8.270 nan 0.000 0.434 114 K N -0.233 120.154 120.400 -0.023 0.000 2.113 114 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 114 K C 1.833 178.413 176.600 -0.034 0.000 1.047 114 K CA 1.652 57.923 56.287 -0.026 0.000 0.928 114 K CB -0.148 32.338 32.500 -0.023 0.000 0.716 114 K HN 0.323 nan 8.250 nan 0.000 0.446 115 A N 0.982 123.783 122.820 -0.032 0.000 1.854 115 A HA -0.165 4.154 4.320 -0.001 0.000 0.214 115 A C 2.010 179.566 177.584 -0.047 0.000 1.192 115 A CA 1.473 53.485 52.037 -0.041 0.000 0.611 115 A CB -0.582 18.399 19.000 -0.033 0.000 0.832 115 A HN 0.529 nan 8.150 nan 0.000 0.442 116 E N -0.021 120.156 120.200 -0.039 0.000 2.049 116 E HA -0.284 4.066 4.350 -0.001 0.000 0.198 116 E C 2.109 178.681 176.600 -0.047 0.000 1.007 116 E CA 1.744 58.120 56.400 -0.041 0.000 0.809 116 E CB -0.172 29.509 29.700 -0.031 0.000 0.749 116 E HN 0.544 nan 8.360 nan 0.000 0.450 117 K N 0.355 120.730 120.400 -0.041 0.000 2.074 117 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 117 K C 2.293 178.861 176.600 -0.053 0.000 1.048 117 K CA 1.480 57.742 56.287 -0.042 0.000 0.926 117 K CB -0.190 32.289 32.500 -0.036 0.000 0.713 117 K HN 0.202 nan 8.250 nan 0.000 0.444 118 L N 0.809 121.996 121.223 -0.060 0.000 1.994 118 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 118 L C 2.546 179.359 176.870 -0.095 0.000 1.071 118 L CA 1.207 56.002 54.840 -0.075 0.000 0.745 118 L CB -0.523 41.490 42.059 -0.078 0.000 0.892 118 L HN 0.243 nan 8.230 nan 0.000 0.431 119 L N -0.879 120.284 121.223 -0.100 0.000 2.012 119 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 119 L C 2.897 179.703 176.870 -0.108 0.000 1.073 119 L CA 1.158 55.924 54.840 -0.122 0.000 0.748 119 L CB -0.642 41.350 42.059 -0.111 0.000 0.891 119 L HN 0.396 nan 8.230 nan 0.000 0.431 120 Q N 0.369 120.121 119.800 -0.080 0.000 2.045 120 Q HA -0.263 4.076 4.340 -0.001 0.000 0.206 120 Q C 2.046 178.005 176.000 -0.069 0.000 0.991 120 Q CA 1.872 57.635 55.803 -0.066 0.000 0.851 120 Q CB -0.278 28.430 28.738 -0.050 0.000 0.911 120 Q HN 0.592 nan 8.270 nan 0.000 0.418 121 E N -0.076 120.082 120.200 -0.070 0.000 2.204 121 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 121 E C 0.300 176.851 176.600 -0.082 0.000 0.990 121 E CA 0.543 56.902 56.400 -0.067 0.000 0.821 121 E CB -0.021 29.641 29.700 -0.062 0.000 0.750 121 E HN 0.296 nan 8.360 nan 0.000 0.477 122 T N -0.209 114.279 114.554 -0.110 0.000 2.898 122 T HA 0.164 4.513 4.350 -0.001 0.000 0.301 122 T C 1.235 175.863 174.700 -0.119 0.000 1.049 122 T CA 0.009 62.026 62.100 -0.138 0.000 1.095 122 T CB 1.434 70.177 68.868 -0.208 0.000 0.976 122 T HN 0.203 nan 8.240 nan 0.000 0.539 123 G N 1.110 109.845 108.800 -0.108 0.000 2.679 123 G HA2 0.065 4.024 3.960 -0.001 0.000 0.212 123 G HA3 0.065 4.024 3.960 -0.001 0.000 0.212 123 G C 0.575 175.409 174.900 -0.110 0.000 1.137 123 G CA -0.210 44.841 45.100 -0.083 0.000 0.787 123 G HN 0.742 nan 8.290 nan 0.000 0.534 124 I N 1.566 122.043 120.570 -0.155 0.000 2.919 124 I HA -0.055 4.115 4.170 -0.001 0.000 0.303 124 I C 1.007 177.038 176.117 -0.143 0.000 1.221 124 I CA 0.273 61.469 61.300 -0.173 0.000 1.444 124 I CB 0.506 38.349 38.000 -0.261 0.000 1.331 124 I HN 0.265 nan 8.210 nan 0.000 0.572 125 K N 6.099 126.403 120.400 -0.160 0.000 2.258 125 K HA 0.116 4.435 4.320 -0.001 0.000 0.264 125 K C 0.548 177.104 176.600 -0.074 0.000 1.007 125 K CA -0.716 55.497 56.287 -0.123 0.000 0.941 125 K CB 0.880 33.284 32.500 -0.160 0.000 0.966 125 K HN 0.423 nan 8.250 nan 0.000 0.480 126 E N 1.583 121.755 120.200 -0.047 0.000 2.068 126 E HA -0.297 4.052 4.350 -0.001 0.000 0.207 126 E C 2.109 178.695 176.600 -0.024 0.000 1.032 126 E CA 2.360 58.740 56.400 -0.033 0.000 0.839 126 E CB -0.700 28.990 29.700 -0.017 0.000 0.758 126 E HN 0.864 nan 8.360 nan 0.000 0.457 127 S N 0.548 116.242 115.700 -0.011 0.000 2.354 127 S HA -0.191 4.278 4.470 -0.001 0.000 0.219 127 S C 2.217 176.817 174.600 0.000 0.000 1.035 127 S CA 2.198 60.398 58.200 0.001 0.000 1.037 127 S CB -1.145 62.063 63.200 0.014 0.000 0.956 127 S HN 0.222 nan 8.310 nan 0.000 0.428 128 T N 2.092 116.647 114.554 0.001 0.000 2.721 128 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 128 T C 1.788 176.480 174.700 -0.013 0.000 1.038 128 T CA 1.783 63.895 62.100 0.021 0.000 1.145 128 T CB -0.414 68.482 68.868 0.046 0.000 0.858 128 T HN 0.477 nan 8.240 nan 0.000 0.459 129 K N 0.323 120.696 120.400 -0.045 0.000 2.103 129 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 129 K C 2.351 178.927 176.600 -0.041 0.000 1.052 129 K CA 1.235 57.482 56.287 -0.067 0.000 0.945 129 K CB -0.229 32.227 32.500 -0.073 0.000 0.722 129 K HN 0.295 nan 8.250 nan 0.000 0.443 130 T N 1.324 115.864 114.554 -0.023 0.000 2.674 130 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 130 T C 1.495 176.193 174.700 -0.004 0.000 1.039 130 T CA 1.711 63.804 62.100 -0.012 0.000 1.150 130 T CB -0.360 68.505 68.868 -0.004 0.000 0.864 130 T HN 0.321 nan 8.240 nan 0.000 0.427 131 N N 0.999 119.702 118.700 0.004 0.000 2.061 131 N HA -0.095 4.644 4.740 -0.001 0.000 0.193 131 N C 1.933 177.448 175.510 0.008 0.000 1.030 131 N CA 1.604 54.662 53.050 0.013 0.000 0.856 131 N CB -0.908 37.594 38.487 0.026 0.000 1.023 131 N HN 0.304 nan 8.380 nan 0.000 0.424 132 T N 0.618 115.171 114.554 -0.002 0.000 2.918 132 T HA -0.093 4.257 4.350 -0.001 0.000 0.271 132 T C 1.738 176.430 174.700 -0.014 0.000 1.104 132 T CA 0.757 62.848 62.100 -0.014 0.000 1.114 132 T CB -0.102 68.738 68.868 -0.048 0.000 0.855 132 T HN 0.175 nan 8.240 nan 0.000 0.518 133 L N -0.509 120.708 121.223 -0.010 0.000 2.262 133 L HA 0.171 4.511 4.340 -0.001 0.000 0.197 133 L C 2.449 179.325 176.870 0.009 0.000 1.073 133 L CA 0.578 55.415 54.840 -0.005 0.000 0.800 133 L CB -0.149 41.904 42.059 -0.011 0.000 0.987 133 L HN -0.048 nan 8.230 nan 0.000 0.470 134 K N 0.609 121.016 120.400 0.011 0.000 2.286 134 K HA -0.180 4.140 4.320 -0.001 0.000 0.203 134 K C 1.859 178.478 176.600 0.031 0.000 1.045 134 K CA 1.341 57.639 56.287 0.018 0.000 0.935 134 K CB -0.032 32.478 32.500 0.017 0.000 0.737 134 K HN 0.211 nan 8.250 nan 0.000 0.460 135 K N -0.868 119.550 120.400 0.031 0.000 2.121 135 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 135 K C 1.791 178.432 176.600 0.068 0.000 1.041 135 K CA 0.579 56.893 56.287 0.046 0.000 0.969 135 K CB -0.214 32.300 32.500 0.024 0.000 0.799 135 K HN -0.006 nan 8.250 nan 0.000 0.456 136 L N 1.636 122.885 121.223 0.043 0.000 2.127 136 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 136 L C 1.899 178.813 176.870 0.074 0.000 1.089 136 L CA 1.387 56.260 54.840 0.056 0.000 0.757 136 L CB -0.306 41.765 42.059 0.020 0.000 0.899 136 L HN 0.075 nan 8.230 nan 0.000 0.434 137 L N -0.598 120.656 121.223 0.051 0.000 2.179 137 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 137 L C 2.680 179.579 176.870 0.048 0.000 1.096 137 L CA 1.494 56.358 54.840 0.039 0.000 0.779 137 L CB -0.656 41.416 42.059 0.021 0.000 0.922 137 L HN 0.353 nan 8.230 nan 0.000 0.443 138 R N -1.439 119.104 120.500 0.072 0.000 2.073 138 R HA -0.147 4.192 4.340 -0.001 0.000 0.229 138 R C 0.893 177.251 176.300 0.095 0.000 1.120 138 R CA 0.927 57.071 56.100 0.074 0.000 0.967 138 R CB -0.284 30.070 30.300 0.089 0.000 0.862 138 R HN 0.279 nan 8.270 nan 0.000 0.436 139 F N 1.418 121.364 119.950 -0.005 0.000 2.833 139 F HA 0.084 4.611 4.527 -0.001 0.000 0.327 139 F C 0.625 176.421 175.800 -0.008 0.000 1.184 139 F CA 0.322 58.319 58.000 -0.006 0.000 1.328 139 F CB 0.365 39.361 39.000 -0.005 0.000 1.440 139 F HN 0.150 nan 8.300 nan 0.000 0.569 140 S N -2.378 113.292 115.700 -0.050 0.000 3.369 140 S HA -0.059 4.410 4.470 -0.001 0.000 0.251 140 S C 1.261 175.814 174.600 -0.079 0.000 1.093 140 S CA 0.617 58.786 58.200 -0.051 0.000 0.952 140 S CB -0.624 62.584 63.200 0.013 0.000 0.965 140 S HN 0.078 nan 8.310 nan 0.000 0.436 141 V N 3.529 123.410 119.914 -0.056 0.000 2.568 141 V HA -0.117 4.003 4.120 -0.001 0.000 0.253 141 V C 2.230 178.276 176.094 -0.079 0.000 1.072 141 V CA 2.802 65.071 62.300 -0.052 0.000 1.084 141 V CB -0.548 31.256 31.823 -0.031 0.000 0.676 141 V HN 0.793 nan 8.190 nan 0.000 0.469 142 E N 0.053 120.178 120.200 -0.125 0.000 2.256 142 E HA 0.293 4.642 4.350 -0.001 0.000 0.198 142 E C 1.512 177.984 176.600 -0.215 0.000 0.908 142 E CA 0.597 56.908 56.400 -0.150 0.000 0.915 142 E CB -0.140 29.471 29.700 -0.148 0.000 0.890 142 E HN 0.561 nan 8.360 nan 0.000 0.484 143 A N 2.125 124.738 122.820 -0.346 0.000 2.311 143 A HA 0.416 4.736 4.320 -0.001 0.000 0.269 143 A C 1.249 178.715 177.584 -0.197 0.000 1.514 143 A CA 0.349 52.150 52.037 -0.394 0.000 0.827 143 A CB -0.875 17.711 19.000 -0.690 0.000 1.358 143 A HN 0.259 nan 8.150 nan 0.000 0.549 144 G N -1.377 107.336 108.800 -0.144 0.000 2.679 144 G HA2 0.413 4.372 3.960 -0.001 0.000 0.158 144 G HA3 0.413 4.372 3.960 -0.001 0.000 0.158 144 G C 0.471 175.338 174.900 -0.056 0.000 1.702 144 G CA 0.293 45.349 45.100 -0.074 0.000 1.041 144 G HN 1.487 nan 8.290 nan 0.000 0.507 145 G N -0.959 107.823 108.800 -0.030 0.000 2.544 145 G HA2 0.517 4.476 3.960 -0.001 0.000 0.313 145 G HA3 0.517 4.476 3.960 -0.001 0.000 0.313 145 G C -0.675 174.221 174.900 -0.006 0.000 1.316 145 G CA -0.662 44.425 45.100 -0.020 0.000 0.944 145 G HN 0.423 nan 8.290 nan 0.000 0.489 146 L N 3.596 124.818 121.223 -0.002 0.000 2.356 146 L HA 0.201 4.540 4.340 -0.001 0.000 0.282 146 L C 0.899 177.770 176.870 0.002 0.000 1.132 146 L CA -0.461 54.383 54.840 0.008 0.000 0.923 146 L CB -0.024 42.045 42.059 0.016 0.000 1.278 146 L HN 0.467 nan 8.230 nan 0.000 0.436 147 T N 0.770 115.324 114.554 0.001 0.000 2.640 147 T HA -0.033 4.316 4.350 -0.001 0.000 0.316 147 T C 1.226 175.924 174.700 -0.004 0.000 1.036 147 T CA -0.281 61.817 62.100 -0.003 0.000 1.009 147 T CB 0.634 69.500 68.868 -0.003 0.000 1.017 147 T HN 0.563 nan 8.240 nan 0.000 0.530 148 E N 0.019 120.215 120.200 -0.007 0.000 2.502 148 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 148 E C 1.819 178.413 176.600 -0.010 0.000 1.062 148 E CA 0.015 56.410 56.400 -0.009 0.000 0.867 148 E CB 0.225 29.919 29.700 -0.010 0.000 0.888 148 E HN 0.516 nan 8.360 nan 0.000 0.510 149 E N 2.144 122.339 120.200 -0.008 0.000 2.065 149 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 149 E C 1.158 177.753 176.600 -0.008 0.000 0.960 149 E CA 1.040 57.435 56.400 -0.009 0.000 0.824 149 E CB 0.040 29.736 29.700 -0.007 0.000 0.793 149 E HN 0.298 nan 8.360 nan 0.000 0.459 150 N N 0.577 119.275 118.700 -0.003 0.000 2.421 150 N HA -0.018 4.722 4.740 -0.001 0.000 0.201 150 N C 1.430 176.940 175.510 0.000 0.000 1.198 150 N CA 0.422 53.472 53.050 0.000 0.000 0.838 150 N CB 0.299 38.791 38.487 0.009 0.000 1.011 150 N HN -0.051 nan 8.380 nan 0.000 0.463 151 V N -0.206 119.705 119.914 -0.005 0.000 2.223 151 V HA -0.207 3.913 4.120 -0.001 0.000 0.244 151 V C 2.168 178.251 176.094 -0.017 0.000 1.045 151 V CA 1.489 63.784 62.300 -0.008 0.000 1.000 151 V CB -0.653 31.162 31.823 -0.014 0.000 0.635 151 V HN 0.282 nan 8.190 nan 0.000 0.445 152 V N 1.122 121.021 119.914 -0.026 0.000 2.867 152 V HA -0.113 4.007 4.120 -0.001 0.000 0.260 152 V C 2.408 178.480 176.094 -0.036 0.000 1.099 152 V CA 1.677 63.954 62.300 -0.038 0.000 1.122 152 V CB -1.613 30.185 31.823 -0.041 0.000 0.708 152 V HN 0.601 nan 8.190 nan 0.000 0.490 153 G N -0.300 108.485 108.800 -0.024 0.000 2.556 153 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.215 153 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.215 153 G C 1.570 176.455 174.900 -0.024 0.000 1.258 153 G CA 0.419 45.506 45.100 -0.021 0.000 0.811 153 G HN 0.312 nan 8.290 nan 0.000 0.557 154 K N 0.172 120.566 120.400 -0.009 0.000 2.442 154 K HA 0.054 4.374 4.320 -0.001 0.000 0.198 154 K C 2.322 178.903 176.600 -0.032 0.000 1.042 154 K CA 0.275 56.554 56.287 -0.013 0.000 0.958 154 K CB -0.348 32.172 32.500 0.034 0.000 0.766 154 K HN 0.311 nan 8.250 nan 0.000 0.474 155 L N 1.487 122.690 121.223 -0.034 0.000 1.973 155 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 155 L C 1.978 178.810 176.870 -0.064 0.000 1.073 155 L CA 1.810 56.620 54.840 -0.049 0.000 0.746 155 L CB -0.843 41.182 42.059 -0.057 0.000 0.891 155 L HN 0.160 nan 8.230 nan 0.000 0.433 156 Q N -0.520 119.239 119.800 -0.069 0.000 2.217 156 Q HA -0.290 4.050 4.340 -0.001 0.000 0.209 156 Q C 2.115 178.082 176.000 -0.055 0.000 0.988 156 Q CA 1.996 57.755 55.803 -0.073 0.000 0.878 156 Q CB -0.341 28.353 28.738 -0.074 0.000 0.909 156 Q HN 0.698 nan 8.270 nan 0.000 0.424 157 E N 0.989 121.154 120.200 -0.059 0.000 2.007 157 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 157 E C 1.980 178.547 176.600 -0.056 0.000 0.999 157 E CA 1.110 57.471 56.400 -0.066 0.000 0.811 157 E CB -0.100 29.546 29.700 -0.090 0.000 0.762 157 E HN 0.355 nan 8.360 nan 0.000 0.450 158 I N 1.162 121.693 120.570 -0.064 0.000 2.236 158 I HA -0.338 3.831 4.170 -0.001 0.000 0.249 158 I C 2.534 178.660 176.117 0.015 0.000 1.102 158 I CA 0.968 62.241 61.300 -0.046 0.000 1.365 158 I CB -0.374 37.597 38.000 -0.048 0.000 1.051 158 I HN 0.230 nan 8.210 nan 0.000 0.420 159 L N -0.082 121.155 121.223 0.024 0.000 1.994 159 L HA -0.288 4.051 4.340 -0.001 0.000 0.208 159 L C 2.924 179.934 176.870 0.233 0.000 1.071 159 L CA 1.501 56.419 54.840 0.130 0.000 0.745 159 L CB -0.773 41.284 42.059 -0.003 0.000 0.892 159 L HN 0.470 nan 8.230 nan 0.000 0.431 160 C N 1.038 120.406 119.300 0.113 0.000 2.359 160 C HA -0.265 4.195 4.460 -0.001 0.000 0.277 160 C C 2.368 177.377 174.990 0.032 0.000 1.192 160 C CA 1.760 60.816 59.018 0.063 0.000 1.759 160 C CB -0.957 26.766 27.740 -0.028 0.000 2.038 160 C HN 0.606 nan 8.230 nan 0.000 0.448 161 D N 0.118 120.520 120.400 0.004 0.000 2.292 161 D HA -0.209 4.430 4.640 -0.001 0.000 0.205 161 D C 1.871 178.180 176.300 0.015 0.000 0.994 161 D CA 1.553 55.548 54.000 -0.008 0.000 0.897 161 D CB -0.277 40.505 40.800 -0.030 0.000 0.907 161 D HN 0.607 nan 8.370 nan 0.000 0.467 162 M N -0.608 119.022 119.600 0.049 0.000 2.556 162 M HA 0.089 4.569 4.480 -0.001 0.000 0.245 162 M C -0.022 176.271 176.300 -0.012 0.000 1.128 162 M CA -0.069 55.258 55.300 0.044 0.000 1.069 162 M CB 0.499 33.167 32.600 0.114 0.000 1.469 162 M HN -0.050 nan 8.290 nan 0.000 0.494 163 L N 1.589 122.807 121.223 -0.007 0.000 2.343 163 L HA 0.457 4.796 4.340 -0.001 0.000 0.275 163 L C -1.965 174.961 176.870 0.094 0.000 1.056 163 L CA -2.281 52.566 54.840 0.012 0.000 0.804 163 L CB 0.744 42.833 42.059 0.049 0.000 1.203 163 L HN -0.127 nan 8.230 nan 0.000 0.440 164 P HA 0.052 nan 4.420 nan 0.000 0.264 164 P C -0.292 177.151 177.300 0.238 0.000 1.193 164 P CA -0.187 63.053 63.100 0.233 0.000 0.763 164 P CB 0.302 32.171 31.700 0.282 0.000 0.810 165 S N 2.296 118.063 115.700 0.112 0.000 2.657 165 S HA -0.174 4.295 4.470 -0.001 0.000 0.277 165 S C 1.544 176.099 174.600 -0.074 0.000 1.379 165 S CA 0.358 58.572 58.200 0.024 0.000 1.049 165 S CB -0.442 62.788 63.200 0.049 0.000 0.762 165 S HN 0.646 nan 8.310 nan 0.000 0.463 166 A N 1.372 124.108 122.820 -0.141 0.000 1.929 166 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 166 A C 1.983 179.549 177.584 -0.029 0.000 1.176 166 A CA 1.291 53.195 52.037 -0.223 0.000 0.628 166 A CB -0.838 18.067 19.000 -0.158 0.000 0.816 166 A HN 0.986 nan 8.150 nan 0.000 0.444 167 D N -0.193 120.231 120.400 0.040 0.000 2.234 167 D HA -0.124 4.516 4.640 -0.001 0.000 0.205 167 D C 1.486 177.883 176.300 0.161 0.000 0.962 167 D CA 1.179 55.231 54.000 0.086 0.000 0.855 167 D CB -0.374 40.456 40.800 0.050 0.000 0.951 167 D HN 0.332 nan 8.370 nan 0.000 0.500 168 K N -0.492 120.048 120.400 0.232 0.000 2.616 168 K HA -0.003 4.316 4.320 -0.001 0.000 0.192 168 K C -0.519 176.293 176.600 0.354 0.000 1.031 168 K CA 0.155 56.599 56.287 0.262 0.000 1.004 168 K CB -0.067 32.600 32.500 0.279 0.000 0.810 168 K HN 0.072 nan 8.250 nan 0.000 0.497 169 W N -0.649 120.638 121.300 -0.021 0.000 3.307 169 W HA 0.295 4.954 4.660 -0.001 0.000 0.325 169 W C 0.368 176.846 176.519 -0.070 0.000 1.255 169 W CA -0.840 56.480 57.345 -0.042 0.000 1.006 169 W CB -0.126 29.313 29.460 -0.035 0.000 1.608 169 W HN -0.067 nan 8.180 nan 0.000 0.620 170 Q N -0.443 119.438 119.800 0.134 0.000 2.308 170 Q HA -0.296 4.044 4.340 -0.001 0.000 0.241 170 Q C -0.001 175.941 176.000 -0.096 0.000 0.972 170 Q CA 1.419 57.181 55.803 -0.068 0.000 1.121 170 Q CB -1.073 27.668 28.738 0.005 0.000 1.679 170 Q HN 0.392 nan 8.270 nan 0.000 0.560 171 E N 1.605 121.792 120.200 -0.021 0.000 2.606 171 E HA -0.044 4.305 4.350 -0.001 0.000 0.248 171 E C -1.874 174.798 176.600 0.119 0.000 1.005 171 E CA -1.032 55.407 56.400 0.065 0.000 0.946 171 E CB 0.592 30.355 29.700 0.104 0.000 0.928 171 E HN 0.172 nan 8.360 nan 0.000 0.494 172 P HA 0.081 nan 4.420 nan 0.000 0.277 172 P C -0.093 177.424 177.300 0.361 0.000 1.271 172 P CA -0.276 62.999 63.100 0.292 0.000 0.795 172 P CB 0.642 32.461 31.700 0.199 0.000 1.101 173 I N 2.011 122.800 120.570 0.366 0.000 2.725 173 I HA -0.076 4.093 4.170 -0.001 0.000 0.296 173 I C 1.803 177.821 176.117 -0.165 0.000 1.155 173 I CA 0.432 61.806 61.300 0.124 0.000 1.450 173 I CB -0.664 37.422 38.000 0.142 0.000 1.478 173 I HN 0.451 nan 8.210 nan 0.000 0.642 174 H N 3.461 122.420 119.070 -0.185 0.000 2.336 174 H HA 0.144 4.699 4.556 -0.001 0.000 0.307 174 H C 1.540 176.732 175.328 -0.227 0.000 1.056 174 H CA 0.448 56.389 56.048 -0.179 0.000 1.471 174 H CB 0.519 30.251 29.762 -0.051 0.000 1.502 174 H HN 0.500 nan 8.280 nan 0.000 0.630 175 S N 0.204 115.944 115.700 0.066 0.000 2.650 175 S HA -0.023 4.446 4.470 -0.001 0.000 0.251 175 S C 1.595 176.128 174.600 -0.113 0.000 1.325 175 S CA 0.347 58.553 58.200 0.010 0.000 0.967 175 S CB 0.703 63.901 63.200 -0.003 0.000 1.000 175 S HN 0.502 nan 8.310 nan 0.000 0.584 176 K N -0.543 119.765 120.400 -0.153 0.000 2.056 176 K HA 0.034 4.354 4.320 -0.001 0.000 0.205 176 K C -0.286 176.140 176.600 -0.290 0.000 1.035 176 K CA 0.606 56.719 56.287 -0.289 0.000 0.955 176 K CB -0.323 31.847 32.500 -0.551 0.000 0.769 176 K HN 0.655 nan 8.250 nan 0.000 0.447 177 Y N 2.559 122.857 120.300 -0.003 0.000 2.613 177 Y HA 0.154 4.704 4.550 -0.001 0.000 0.354 177 Y C -0.134 175.776 175.900 0.016 0.000 1.063 177 Y CA -0.655 57.459 58.100 0.024 0.000 1.384 177 Y CB 0.143 38.654 38.460 0.085 0.000 1.199 177 Y HN 0.031 nan 8.280 nan 0.000 0.517 178 I N 5.133 125.782 120.570 0.132 0.000 2.268 178 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 178 I C 0.031 176.270 176.117 0.203 0.000 1.125 178 I CA -0.673 60.696 61.300 0.115 0.000 1.236 178 I CB -0.498 37.634 38.000 0.221 0.000 1.469 178 I HN 0.161 nan 8.210 nan 0.000 0.512 179 V N 6.340 126.340 119.914 0.142 0.000 2.715 179 V HA 0.154 4.273 4.120 -0.001 0.000 0.299 179 V C 0.682 176.848 176.094 0.121 0.000 1.054 179 V CA -0.324 62.093 62.300 0.196 0.000 1.077 179 V CB 2.187 34.192 31.823 0.303 0.000 0.972 179 V HN 0.415 nan 8.190 nan 0.000 0.484 180 L N 5.883 127.188 121.223 0.137 0.000 2.839 180 L HA 0.404 4.743 4.340 -0.001 0.000 0.259 180 L C -0.374 176.499 176.870 0.005 0.000 1.369 180 L CA -0.054 54.800 54.840 0.023 0.000 0.845 180 L CB 0.359 42.438 42.059 0.035 0.000 1.181 180 L HN 0.723 nan 8.230 nan 0.000 0.529 181 F N -0.816 119.183 119.950 0.081 0.000 2.389 181 F HA 0.818 5.344 4.527 -0.001 0.000 0.337 181 F C 0.695 176.469 175.800 -0.043 0.000 1.112 181 F CA -0.322 57.723 58.000 0.075 0.000 1.192 181 F CB 0.956 40.053 39.000 0.163 0.000 1.185 181 F HN 0.164 nan 8.300 nan 0.000 0.552 182 G N 0.472 109.377 108.800 0.174 0.000 2.510 182 G HA2 0.404 4.363 3.960 -0.001 0.000 0.277 182 G HA3 0.404 4.363 3.960 -0.001 0.000 0.277 182 G C -1.511 173.514 174.900 0.208 0.000 1.223 182 G CA -0.252 44.836 45.100 -0.020 0.000 0.887 182 G HN 0.911 nan 8.290 nan 0.000 0.485 183 S N -1.032 114.753 115.700 0.141 0.000 2.707 183 S HA 0.628 5.097 4.470 -0.001 0.000 0.276 183 S C 0.699 175.395 174.600 0.160 0.000 1.179 183 S CA 0.785 59.139 58.200 0.256 0.000 0.992 183 S CB 1.099 64.392 63.200 0.155 0.000 1.030 183 S HN 1.546 nan 8.310 nan 0.000 0.554 184 T N -0.454 114.173 114.554 0.121 0.000 2.907 184 T HA 0.491 4.841 4.350 -0.001 0.000 0.298 184 T C 1.358 176.079 174.700 0.035 0.000 1.017 184 T CA 0.622 62.752 62.100 0.051 0.000 1.118 184 T CB 0.086 68.962 68.868 0.012 0.000 0.948 184 T HN 1.876 nan 8.240 nan 0.000 0.531 185 G N 2.414 111.223 108.800 0.015 0.000 2.257 185 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.267 185 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.267 185 G C 1.259 176.161 174.900 0.003 0.000 0.984 185 G CA 0.870 45.974 45.100 0.005 0.000 0.626 185 G HN 1.497 nan 8.290 nan 0.000 0.540 186 A N -0.375 122.450 122.820 0.009 0.000 1.837 186 A HA 0.389 4.709 4.320 -0.001 0.000 0.216 186 A C 2.628 180.198 177.584 -0.023 0.000 1.210 186 A CA 3.319 55.355 52.037 -0.002 0.000 0.632 186 A CB -0.616 18.378 19.000 -0.010 0.000 0.843 186 A HN 2.388 nan 8.150 nan 0.000 0.448 187 G N -2.734 106.042 108.800 -0.040 0.000 4.251 187 G HA2 0.024 3.984 3.960 -0.001 0.000 0.221 187 G HA3 0.024 3.984 3.960 -0.001 0.000 0.221 187 G C 0.682 175.530 174.900 -0.087 0.000 0.836 187 G CA 0.650 45.713 45.100 -0.061 0.000 1.033 187 G HN 0.356 nan 8.290 nan 0.000 0.759 188 K N 0.219 120.573 120.400 -0.076 0.000 1.998 188 K HA -0.203 4.116 4.320 -0.001 0.000 0.228 188 K C 2.528 179.062 176.600 -0.110 0.000 1.053 188 K CA 2.525 58.761 56.287 -0.084 0.000 0.988 188 K CB -0.512 31.968 32.500 -0.034 0.000 0.735 188 K HN 0.204 nan 8.250 nan 0.000 0.448 189 T N 0.542 115.032 114.554 -0.106 0.000 2.624 189 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 189 T C 1.831 176.402 174.700 -0.216 0.000 1.041 189 T CA 2.127 64.134 62.100 -0.156 0.000 1.159 189 T CB -0.460 68.322 68.868 -0.145 0.000 0.863 189 T HN 0.356 nan 8.240 nan 0.000 0.434 190 T N 1.207 115.651 114.554 -0.183 0.000 3.025 190 T HA -0.052 4.298 4.350 -0.001 0.000 0.270 190 T C 1.882 176.470 174.700 -0.187 0.000 1.126 190 T CA 1.238 63.222 62.100 -0.194 0.000 1.105 190 T CB -0.266 68.524 68.868 -0.129 0.000 0.884 190 T HN 0.439 nan 8.240 nan 0.000 0.522 191 T N 1.379 115.821 114.554 -0.186 0.000 3.042 191 T HA 0.236 4.585 4.350 -0.001 0.000 0.245 191 T C 1.690 176.234 174.700 -0.259 0.000 1.029 191 T CA -0.250 61.730 62.100 -0.201 0.000 1.120 191 T CB -0.074 68.680 68.868 -0.189 0.000 0.917 191 T HN 0.127 nan 8.240 nan 0.000 0.467 192 L N 1.753 122.831 121.223 -0.242 0.000 2.353 192 L HA 0.102 4.441 4.340 -0.001 0.000 0.220 192 L C 2.249 178.958 176.870 -0.268 0.000 1.133 192 L CA 1.264 55.950 54.840 -0.257 0.000 0.798 192 L CB -1.236 40.740 42.059 -0.138 0.000 0.922 192 L HN 0.224 nan 8.230 nan 0.000 0.445 193 A N 0.104 122.747 122.820 -0.295 0.000 1.850 193 A HA -0.152 4.168 4.320 -0.001 0.000 0.212 193 A C 2.250 179.789 177.584 -0.075 0.000 1.208 193 A CA 1.037 52.887 52.037 -0.311 0.000 0.609 193 A CB -0.245 18.373 19.000 -0.635 0.000 0.860 193 A HN 0.341 nan 8.150 nan 0.000 0.448 194 K N -0.438 119.888 120.400 -0.123 0.000 2.001 194 K HA -0.201 4.119 4.320 -0.001 0.000 0.214 194 K C 1.777 178.303 176.600 -0.123 0.000 1.050 194 K CA 1.684 57.927 56.287 -0.072 0.000 0.934 194 K CB -0.641 31.799 32.500 -0.099 0.000 0.718 194 K HN 0.265 nan 8.250 nan 0.000 0.443 195 L N 1.004 122.040 121.223 -0.311 0.000 2.034 195 L HA -0.313 4.027 4.340 -0.001 0.000 0.217 195 L C 2.419 179.076 176.870 -0.355 0.000 1.077 195 L CA 2.211 56.759 54.840 -0.487 0.000 0.769 195 L CB -1.146 40.346 42.059 -0.944 0.000 0.890 195 L HN 0.279 nan 8.230 nan 0.000 0.435 196 A N -0.697 121.911 122.820 -0.353 0.000 1.827 196 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 196 A C 2.492 180.224 177.584 0.247 0.000 1.212 196 A CA 2.506 54.689 52.037 0.244 0.000 0.624 196 A CB -1.432 17.887 19.000 0.532 0.000 0.853 196 A HN 0.426 nan 8.150 nan 0.000 0.450 197 A N -0.394 122.556 122.820 0.218 0.000 1.984 197 A HA -0.281 4.038 4.320 -0.001 0.000 0.224 197 A C 2.014 179.652 177.584 0.090 0.000 1.256 197 A CA 2.380 54.503 52.037 0.142 0.000 0.679 197 A CB -0.850 18.230 19.000 0.134 0.000 0.829 197 A HN 0.513 nan 8.150 nan 0.000 0.483 198 I N -0.535 120.085 120.570 0.083 0.000 2.110 198 I HA -0.127 4.043 4.170 -0.001 0.000 0.236 198 I C 2.371 178.534 176.117 0.075 0.000 1.068 198 I CA 1.815 63.153 61.300 0.063 0.000 1.333 198 I CB -1.738 36.300 38.000 0.063 0.000 1.054 198 I HN 0.231 nan 8.210 nan 0.000 0.402 199 S N 0.134 115.942 115.700 0.180 0.000 2.571 199 S HA -0.096 4.373 4.470 -0.001 0.000 0.245 199 S C 1.658 176.289 174.600 0.052 0.000 0.976 199 S CA 0.963 59.283 58.200 0.199 0.000 0.954 199 S CB -0.272 63.200 63.200 0.453 0.000 0.756 199 S HN 0.466 nan 8.310 nan 0.000 0.535 200 M N -0.661 118.955 119.600 0.027 0.000 2.429 200 M HA 0.300 4.780 4.480 -0.001 0.000 0.230 200 M C 0.549 176.797 176.300 -0.086 0.000 1.469 200 M CA 0.569 55.861 55.300 -0.013 0.000 1.097 200 M CB 0.323 32.948 32.600 0.042 0.000 1.490 200 M HN 0.149 nan 8.290 nan 0.000 0.556 201 L N 0.383 121.559 121.223 -0.078 0.000 2.599 201 L HA 0.114 4.453 4.340 -0.001 0.000 0.230 201 L C 0.960 177.654 176.870 -0.294 0.000 1.141 201 L CA 0.523 55.302 54.840 -0.101 0.000 0.877 201 L CB -0.102 41.956 42.059 -0.002 0.000 1.009 201 L HN 0.421 nan 8.230 nan 0.000 0.447 202 E N -0.882 119.075 120.200 -0.405 0.000 2.684 202 E HA 0.069 4.418 4.350 -0.001 0.000 0.204 202 E C 0.799 177.179 176.600 -0.366 0.000 0.900 202 E CA -0.039 56.155 56.400 -0.344 0.000 1.481 202 E CB 0.539 30.177 29.700 -0.103 0.000 1.468 202 E HN 0.210 nan 8.360 nan 0.000 0.778 203 K N 1.346 121.597 120.400 -0.248 0.000 2.498 203 K HA 0.163 4.482 4.320 -0.001 0.000 0.207 203 K C -0.720 175.827 176.600 -0.088 0.000 1.033 203 K CA -0.186 56.039 56.287 -0.103 0.000 1.138 203 K CB 0.316 32.824 32.500 0.013 0.000 0.860 203 K HN 0.147 nan 8.250 nan 0.000 0.490 204 H N 1.839 120.905 119.070 -0.007 0.000 1.538 204 H HA -0.207 4.348 4.556 -0.001 0.000 0.323 204 H C -0.151 175.132 175.328 -0.075 0.000 0.765 204 H CA 1.111 57.140 56.048 -0.031 0.000 1.086 204 H CB -0.862 28.887 29.762 -0.023 0.000 1.467 204 H HN 0.314 nan 8.280 nan 0.000 0.243 205 K N 1.100 121.472 120.400 -0.046 0.000 2.126 205 K HA 0.432 4.751 4.320 -0.001 0.000 0.245 205 K C 0.112 176.626 176.600 -0.142 0.000 1.068 205 K CA -1.036 55.160 56.287 -0.152 0.000 0.877 205 K CB 1.446 33.731 32.500 -0.359 0.000 1.406 205 K HN 0.073 nan 8.250 nan 0.000 0.490 206 K N 1.816 122.103 120.400 -0.187 0.000 2.266 206 K HA 0.331 4.651 4.320 -0.001 0.000 0.274 206 K C -0.759 175.850 176.600 0.016 0.000 1.090 206 K CA -0.363 55.892 56.287 -0.054 0.000 0.925 206 K CB 0.379 32.781 32.500 -0.163 0.000 1.225 206 K HN 0.237 nan 8.250 nan 0.000 0.458 207 I N 3.137 123.697 120.570 -0.016 0.000 2.304 207 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 207 I C 0.325 176.163 176.117 -0.465 0.000 1.018 207 I CA -0.352 60.795 61.300 -0.256 0.000 1.260 207 I CB 0.785 38.664 38.000 -0.202 0.000 1.390 207 I HN 0.604 nan 8.210 nan 0.000 0.475 208 A N 6.617 129.014 122.820 -0.704 0.000 2.354 208 A HA 0.902 5.221 4.320 -0.001 0.000 0.321 208 A C -1.102 175.930 177.584 -0.920 0.000 1.125 208 A CA -0.362 51.078 52.037 -0.995 0.000 0.799 208 A CB 1.334 19.599 19.000 -1.224 0.000 1.293 208 A HN 0.419 nan 8.150 nan 0.000 0.452 209 F N -0.646 118.956 119.950 -0.580 0.000 2.639 209 F HA 0.826 5.353 4.527 -0.001 0.000 0.339 209 F C 0.068 175.653 175.800 -0.357 0.000 1.071 209 F CA -0.926 56.895 58.000 -0.298 0.000 0.994 209 F CB 1.750 40.674 39.000 -0.127 0.000 1.341 209 F HN 0.353 nan 8.300 nan 0.000 0.498 210 I N 0.172 120.838 120.570 0.161 0.000 2.741 210 I HA 0.176 4.345 4.170 -0.001 0.000 0.288 210 I C -1.448 174.763 176.117 0.158 0.000 1.482 210 I CA -0.461 60.933 61.300 0.156 0.000 1.050 210 I CB 2.484 40.632 38.000 0.247 0.000 1.388 210 I HN 0.373 nan 8.210 nan 0.000 0.428 211 T N 2.950 117.577 114.554 0.121 0.000 2.963 211 T HA 0.210 4.559 4.350 -0.001 0.000 0.343 211 T C 0.661 175.381 174.700 0.033 0.000 1.146 211 T CA -0.375 61.758 62.100 0.056 0.000 1.016 211 T CB 0.840 69.714 68.868 0.010 0.000 1.046 211 T HN 0.614 nan 8.240 nan 0.000 0.496 212 T N 1.360 115.932 114.554 0.031 0.000 3.169 212 T HA 0.055 4.405 4.350 -0.001 0.000 0.250 212 T C 0.448 175.118 174.700 -0.050 0.000 1.111 212 T CA -0.065 62.021 62.100 -0.023 0.000 1.010 212 T CB -0.148 68.691 68.868 -0.050 0.000 0.984 212 T HN 0.442 nan 8.240 nan 0.000 0.537 213 D N 0.537 120.911 120.400 -0.043 0.000 2.359 213 D HA 0.342 4.981 4.640 -0.001 0.000 0.230 213 D C 0.728 176.975 176.300 -0.089 0.000 1.118 213 D CA -0.001 53.973 54.000 -0.043 0.000 0.844 213 D CB 1.072 41.858 40.800 -0.023 0.000 1.059 213 D HN -0.131 nan 8.370 nan 0.000 0.493 214 T N 2.278 116.775 114.554 -0.095 0.000 3.125 214 T HA -0.070 4.279 4.350 -0.001 0.000 0.252 214 T C 1.284 175.962 174.700 -0.037 0.000 0.981 214 T CA -0.044 61.977 62.100 -0.131 0.000 1.069 214 T CB -0.616 68.080 68.868 -0.286 0.000 1.091 214 T HN 0.440 nan 8.240 nan 0.000 0.460 215 Y N 2.683 122.926 120.300 -0.096 0.000 2.365 215 Y HA 0.022 4.571 4.550 -0.001 0.000 0.287 215 Y C 1.142 177.001 175.900 -0.068 0.000 1.162 215 Y CA 1.001 59.056 58.100 -0.075 0.000 1.260 215 Y CB -0.066 38.335 38.460 -0.097 0.000 0.976 215 Y HN -0.060 nan 8.280 nan 0.000 0.548 216 R N 1.368 121.810 120.500 -0.097 0.000 2.242 216 R HA 0.202 4.541 4.340 -0.001 0.000 0.334 216 R C -0.578 175.630 176.300 -0.153 0.000 1.071 216 R CA -0.327 55.689 56.100 -0.139 0.000 0.922 216 R CB -0.197 30.067 30.300 -0.060 0.000 1.023 216 R HN 0.216 nan 8.270 nan 0.000 0.458 217 I N 4.749 125.201 120.570 -0.197 0.000 2.872 217 I HA -0.194 3.976 4.170 -0.001 0.000 0.287 217 I C 1.055 177.119 176.117 -0.089 0.000 1.197 217 I CA 1.269 62.483 61.300 -0.142 0.000 1.390 217 I CB 0.461 38.374 38.000 -0.145 0.000 1.400 217 I HN 0.978 nan 8.210 nan 0.000 0.544 218 A N 4.830 127.610 122.820 -0.066 0.000 2.945 218 A HA -0.234 4.086 4.320 -0.001 0.000 0.251 218 A C 1.637 179.191 177.584 -0.050 0.000 1.355 218 A CA 0.856 52.865 52.037 -0.046 0.000 0.905 218 A CB -1.880 17.095 19.000 -0.041 0.000 1.104 218 A HN 0.986 nan 8.150 nan 0.000 0.733 219 A N -0.990 121.794 122.820 -0.059 0.000 2.067 219 A HA 0.322 4.642 4.320 -0.001 0.000 0.217 219 A C 1.990 179.538 177.584 -0.060 0.000 1.156 219 A CA 1.792 53.792 52.037 -0.062 0.000 0.683 219 A CB -0.389 18.573 19.000 -0.062 0.000 0.808 219 A HN 1.230 nan 8.150 nan 0.000 0.455 220 V N 0.024 119.911 119.914 -0.045 0.000 2.231 220 V HA -0.260 3.859 4.120 -0.001 0.000 0.240 220 V C 2.428 178.504 176.094 -0.030 0.000 1.039 220 V CA 2.074 64.355 62.300 -0.032 0.000 0.998 220 V CB -1.031 30.790 31.823 -0.004 0.000 0.639 220 V HN 0.759 nan 8.190 nan 0.000 0.451 221 E N 0.279 120.469 120.200 -0.016 0.000 2.147 221 E HA -0.325 4.025 4.350 -0.001 0.000 0.199 221 E C 1.996 178.584 176.600 -0.020 0.000 1.005 221 E CA 1.744 58.138 56.400 -0.009 0.000 0.810 221 E CB -0.194 29.505 29.700 -0.003 0.000 0.736 221 E HN 0.677 nan 8.360 nan 0.000 0.460 222 Q N -0.464 119.313 119.800 -0.039 0.000 2.518 222 Q HA -0.040 4.300 4.340 -0.001 0.000 0.217 222 Q C 0.898 176.840 176.000 -0.096 0.000 0.974 222 Q CA 0.035 55.806 55.803 -0.053 0.000 0.971 222 Q CB 0.287 28.985 28.738 -0.066 0.000 0.988 222 Q HN 0.249 nan 8.270 nan 0.000 0.536 223 L N -1.603 119.563 121.223 -0.095 0.000 3.406 223 L HA 0.168 4.507 4.340 -0.001 0.000 0.309 223 L C 1.137 177.926 176.870 -0.135 0.000 1.159 223 L CA 0.563 55.296 54.840 -0.178 0.000 1.122 223 L CB 0.478 42.392 42.059 -0.241 0.000 1.633 223 L HN -0.217 nan 8.230 nan 0.000 0.607 224 K N -0.310 120.062 120.400 -0.047 0.000 2.242 224 K HA 0.129 4.449 4.320 -0.001 0.000 0.200 224 K C 1.810 178.432 176.600 0.036 0.000 1.050 224 K CA 1.407 57.694 56.287 -0.000 0.000 0.981 224 K CB 0.091 32.604 32.500 0.022 0.000 0.795 224 K HN 0.505 nan 8.250 nan 0.000 0.477 225 T N -1.605 112.973 114.554 0.040 0.000 2.788 225 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 225 T C 1.979 176.718 174.700 0.065 0.000 1.044 225 T CA 0.992 63.121 62.100 0.047 0.000 1.139 225 T CB -0.530 68.364 68.868 0.043 0.000 0.867 225 T HN 0.185 nan 8.240 nan 0.000 0.454 226 Y N 1.950 122.214 120.300 -0.060 0.000 2.337 226 Y HA 0.450 5.000 4.550 -0.001 0.000 0.293 226 Y C 2.626 178.503 175.900 -0.039 0.000 1.123 226 Y CA 0.305 58.367 58.100 -0.063 0.000 1.201 226 Y CB -0.533 37.855 38.460 -0.120 0.000 1.011 226 Y HN 0.296 nan 8.280 nan 0.000 0.545 227 A N -0.390 122.494 122.820 0.107 0.000 2.239 227 A HA -0.040 4.280 4.320 -0.001 0.000 0.209 227 A C 1.782 179.477 177.584 0.184 0.000 1.171 227 A CA 1.365 53.510 52.037 0.181 0.000 0.768 227 A CB -0.432 18.621 19.000 0.088 0.000 0.790 227 A HN 0.638 nan 8.150 nan 0.000 0.478 228 E N -0.713 119.534 120.200 0.079 0.000 2.228 228 E HA 0.125 4.474 4.350 -0.001 0.000 0.197 228 E C 1.610 178.214 176.600 0.007 0.000 0.909 228 E CA 0.086 56.520 56.400 0.056 0.000 0.911 228 E CB -0.111 29.615 29.700 0.043 0.000 0.887 228 E HN 0.530 nan 8.360 nan 0.000 0.481 229 L N 0.924 122.113 121.223 -0.056 0.000 2.189 229 L HA -0.200 4.139 4.340 -0.001 0.000 0.214 229 L C 2.250 179.052 176.870 -0.114 0.000 1.097 229 L CA 0.723 55.501 54.840 -0.105 0.000 0.764 229 L CB -0.198 41.748 42.059 -0.188 0.000 0.900 229 L HN 0.132 nan 8.230 nan 0.000 0.436 230 L N -1.128 120.024 121.223 -0.117 0.000 2.416 230 L HA 0.093 4.433 4.340 -0.001 0.000 0.216 230 L C 0.322 177.218 176.870 0.042 0.000 1.098 230 L CA 0.674 55.486 54.840 -0.046 0.000 0.840 230 L CB 0.081 42.144 42.059 0.006 0.000 0.981 230 L HN 0.249 nan 8.230 nan 0.000 0.462 231 Q N -0.470 119.370 119.800 0.067 0.000 2.272 231 Q HA -0.029 4.310 4.340 -0.001 0.000 0.307 231 Q C -0.597 175.474 176.000 0.118 0.000 1.223 231 Q CA 1.027 56.880 55.803 0.084 0.000 0.696 231 Q CB -1.983 26.792 28.738 0.061 0.000 0.943 231 Q HN 0.382 nan 8.270 nan 0.000 0.330 232 A N 1.713 124.627 122.820 0.157 0.000 2.604 232 A HA 0.879 5.199 4.320 -0.001 0.000 0.295 232 A C -2.822 174.853 177.584 0.153 0.000 1.067 232 A CA -1.225 50.887 52.037 0.125 0.000 0.683 232 A CB 1.685 20.709 19.000 0.040 0.000 1.281 232 A HN 0.099 nan 8.150 nan 0.000 0.407 233 P HA 0.631 nan 4.420 nan 0.000 0.276 233 P C -1.021 176.289 177.300 0.018 0.000 1.244 233 P CA -0.357 62.809 63.100 0.110 0.000 0.801 233 P CB 0.917 32.767 31.700 0.251 0.000 1.006 234 L N 0.749 122.053 121.223 0.135 0.000 2.661 234 L HA 0.362 4.701 4.340 -0.001 0.000 0.263 234 L C -1.046 175.948 176.870 0.207 0.000 0.956 234 L CA -0.463 54.442 54.840 0.108 0.000 0.918 234 L CB 1.464 43.607 42.059 0.140 0.000 1.280 234 L HN 0.189 nan 8.230 nan 0.000 0.416 235 E N 3.293 123.670 120.200 0.295 0.000 2.191 235 E HA 0.426 4.776 4.350 -0.001 0.000 0.278 235 E C -1.282 175.454 176.600 0.227 0.000 0.972 235 E CA -0.456 56.130 56.400 0.309 0.000 0.804 235 E CB 2.306 32.256 29.700 0.417 0.000 1.110 235 E HN 0.410 nan 8.360 nan 0.000 0.394 236 V N 4.190 124.228 119.914 0.206 0.000 2.370 236 V HA 0.265 4.384 4.120 -0.001 0.000 0.279 236 V C 0.031 176.289 176.094 0.274 0.000 1.029 236 V CA -0.725 61.695 62.300 0.200 0.000 0.870 236 V CB 1.009 32.959 31.823 0.212 0.000 0.984 236 V HN 0.704 nan 8.190 nan 0.000 0.451 237 C N 4.576 124.013 119.300 0.228 0.000 2.411 237 C HA 0.584 5.043 4.460 -0.001 0.000 0.330 237 C C 0.311 175.435 174.990 0.223 0.000 1.224 237 C CA -0.574 58.617 59.018 0.288 0.000 1.770 237 C CB 0.727 28.653 27.740 0.310 0.000 2.297 237 C HN 0.879 nan 8.230 nan 0.000 0.507 238 Y N 0.463 120.809 120.300 0.077 0.000 2.527 238 Y HA 0.266 4.816 4.550 -0.001 0.000 0.247 238 Y C 1.272 177.197 175.900 0.043 0.000 1.138 238 Y CA -0.017 58.116 58.100 0.056 0.000 1.228 238 Y CB 0.248 38.737 38.460 0.049 0.000 1.252 238 Y HN 0.852 nan 8.280 nan 0.000 0.531 239 T N -3.876 110.792 114.554 0.190 0.000 2.885 239 T HA 0.226 4.575 4.350 -0.001 0.000 0.322 239 T C 0.540 175.298 174.700 0.097 0.000 1.387 239 T CA -1.009 61.158 62.100 0.112 0.000 1.041 239 T CB 1.965 70.891 68.868 0.097 0.000 1.287 239 T HN 0.148 nan 8.240 nan 0.000 0.491 240 K N 0.596 121.027 120.400 0.052 0.000 2.211 240 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 240 K C 1.163 177.818 176.600 0.093 0.000 1.047 240 K CA 1.796 58.111 56.287 0.048 0.000 0.935 240 K CB -0.244 32.259 32.500 0.004 0.000 0.728 240 K HN 0.616 nan 8.250 nan 0.000 0.452 241 E N 1.521 121.766 120.200 0.074 0.000 2.107 241 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 241 E C 1.707 178.352 176.600 0.075 0.000 0.982 241 E CA 1.335 57.772 56.400 0.061 0.000 0.809 241 E CB 0.026 29.752 29.700 0.042 0.000 0.756 241 E HN 0.480 nan 8.360 nan 0.000 0.459 242 E N -0.209 120.055 120.200 0.106 0.000 2.208 242 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 242 E C 1.442 178.126 176.600 0.140 0.000 0.988 242 E CA 0.282 56.751 56.400 0.115 0.000 0.828 242 E CB -0.098 29.695 29.700 0.155 0.000 0.763 242 E HN 0.146 nan 8.360 nan 0.000 0.478 243 F N 2.375 122.329 119.950 0.007 0.000 1.983 243 F HA -0.294 4.232 4.527 -0.001 0.000 0.295 243 F C 2.604 178.381 175.800 -0.038 0.000 1.197 243 F CA 2.056 60.045 58.000 -0.019 0.000 1.165 243 F CB -0.777 38.181 39.000 -0.070 0.000 0.970 243 F HN -0.117 nan 8.300 nan 0.000 0.488 244 Q N 0.704 120.472 119.800 -0.054 0.000 2.146 244 Q HA -0.346 3.994 4.340 -0.001 0.000 0.217 244 Q C 2.073 177.962 176.000 -0.184 0.000 1.023 244 Q CA 2.884 58.590 55.803 -0.161 0.000 0.903 244 Q CB -0.780 27.945 28.738 -0.021 0.000 0.990 244 Q HN 0.716 nan 8.270 nan 0.000 0.413 245 Q N -1.051 118.683 119.800 -0.110 0.000 2.096 245 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 245 Q C 2.103 178.002 176.000 -0.167 0.000 0.982 245 Q CA 1.409 57.149 55.803 -0.105 0.000 0.850 245 Q CB -0.357 28.347 28.738 -0.058 0.000 0.901 245 Q HN 0.553 nan 8.270 nan 0.000 0.422 246 A N 1.758 124.466 122.820 -0.188 0.000 1.908 246 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 246 A C 1.919 179.320 177.584 -0.305 0.000 1.181 246 A CA 1.586 53.497 52.037 -0.210 0.000 0.627 246 A CB -0.388 18.592 19.000 -0.033 0.000 0.818 246 A HN 0.226 nan 8.150 nan 0.000 0.445 247 K N -0.401 119.848 120.400 -0.251 0.000 2.013 247 K HA -0.287 4.032 4.320 -0.001 0.000 0.225 247 K C 1.854 178.450 176.600 -0.006 0.000 1.056 247 K CA 2.187 58.451 56.287 -0.037 0.000 0.971 247 K CB -0.426 31.998 32.500 -0.126 0.000 0.731 247 K HN 0.498 nan 8.250 nan 0.000 0.450 248 E N 0.934 121.090 120.200 -0.074 0.000 2.147 248 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 248 E C 1.736 178.231 176.600 -0.175 0.000 1.005 248 E CA 1.048 57.404 56.400 -0.072 0.000 0.810 248 E CB -0.326 29.329 29.700 -0.075 0.000 0.736 248 E HN 0.187 nan 8.360 nan 0.000 0.460 249 L N -0.374 120.593 121.223 -0.427 0.000 2.447 249 L HA -0.114 4.225 4.340 -0.001 0.000 0.225 249 L C 0.583 177.040 176.870 -0.688 0.000 1.148 249 L CA 1.577 56.033 54.840 -0.640 0.000 0.808 249 L CB -0.121 41.367 42.059 -0.951 0.000 0.928 249 L HN 0.078 nan 8.230 nan 0.000 0.448 250 F N -3.225 116.753 119.950 0.046 0.000 2.856 250 F HA 0.306 4.833 4.527 -0.001 0.000 0.338 250 F C 2.148 178.082 175.800 0.224 0.000 1.100 250 F CA 0.272 58.300 58.000 0.048 0.000 1.150 250 F CB -1.071 37.765 39.000 -0.273 0.000 1.101 250 F HN -0.106 nan 8.300 nan 0.000 0.548 251 S N 0.791 116.613 115.700 0.203 0.000 2.381 251 S HA -0.240 4.229 4.470 -0.001 0.000 0.230 251 S C 2.046 176.709 174.600 0.106 0.000 1.052 251 S CA 2.219 60.490 58.200 0.119 0.000 1.068 251 S CB -0.101 63.130 63.200 0.053 0.000 0.918 251 S HN 0.358 nan 8.310 nan 0.000 0.448 252 E N -0.223 120.049 120.200 0.119 0.000 2.268 252 E HA -0.028 4.322 4.350 -0.001 0.000 0.195 252 E C 0.067 176.640 176.600 -0.046 0.000 0.995 252 E CA 0.374 56.770 56.400 -0.006 0.000 0.836 252 E CB -0.282 29.360 29.700 -0.097 0.000 0.763 252 E HN 0.650 nan 8.360 nan 0.000 0.491 253 Y N 1.560 121.839 120.300 -0.036 0.000 2.379 253 Y HA -0.005 4.544 4.550 -0.001 0.000 0.337 253 Y C 1.699 177.518 175.900 -0.135 0.000 1.238 253 Y CA -0.099 57.950 58.100 -0.086 0.000 1.405 253 Y CB 0.542 38.957 38.460 -0.076 0.000 1.310 253 Y HN -0.151 nan 8.280 nan 0.000 0.569 254 D N 0.056 120.433 120.400 -0.039 0.000 2.107 254 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 254 D C -0.260 176.057 176.300 0.028 0.000 0.978 254 D CA 1.357 55.303 54.000 -0.091 0.000 0.852 254 D CB -0.040 40.557 40.800 -0.337 0.000 1.008 254 D HN 0.630 nan 8.370 nan 0.000 0.458 255 H N 0.258 119.165 119.070 -0.271 0.000 2.673 255 H HA 0.409 4.964 4.556 -0.001 0.000 0.293 255 H C -0.704 174.223 175.328 -0.668 0.000 1.065 255 H CA -0.848 54.903 56.048 -0.494 0.000 1.236 255 H CB 1.505 30.877 29.762 -0.650 0.000 1.389 255 H HN -0.201 nan 8.280 nan 0.000 0.481 256 V N 4.594 124.292 119.914 -0.360 0.000 2.389 256 V HA 0.014 4.134 4.120 -0.001 0.000 0.264 256 V C -0.180 175.796 176.094 -0.197 0.000 1.049 256 V CA -0.336 61.779 62.300 -0.309 0.000 0.932 256 V CB -0.532 31.262 31.823 -0.048 0.000 1.011 256 V HN 0.587 nan 8.190 nan 0.000 0.475 257 F N 4.457 124.367 119.950 -0.066 0.000 2.462 257 F HA 0.296 4.823 4.527 -0.001 0.000 0.354 257 F C 0.517 176.436 175.800 0.198 0.000 1.192 257 F CA -0.527 57.527 58.000 0.091 0.000 1.173 257 F CB 0.569 39.659 39.000 0.150 0.000 1.402 257 F HN 0.205 nan 8.300 nan 0.000 0.595 258 V N 2.991 123.123 119.914 0.362 0.000 2.508 258 V HA 0.069 4.188 4.120 -0.001 0.000 0.281 258 V C -0.029 176.201 176.094 0.228 0.000 1.041 258 V CA -0.364 62.110 62.300 0.290 0.000 1.016 258 V CB 1.293 33.289 31.823 0.288 0.000 0.984 258 V HN 0.529 nan 8.190 nan 0.000 0.478 259 D N 3.485 123.987 120.400 0.170 0.000 2.308 259 D HA 0.608 5.248 4.640 -0.001 0.000 0.242 259 D C -0.005 176.346 176.300 0.086 0.000 1.059 259 D CA -0.214 53.844 54.000 0.096 0.000 0.830 259 D CB 1.650 42.465 40.800 0.025 0.000 1.161 259 D HN 0.710 nan 8.370 nan 0.000 0.494 260 T N 0.418 115.033 114.554 0.101 0.000 2.940 260 T HA 0.770 5.120 4.350 -0.001 0.000 0.288 260 T C 0.407 175.166 174.700 0.097 0.000 1.045 260 T CA -0.847 61.314 62.100 0.102 0.000 1.018 260 T CB 1.179 70.144 68.868 0.162 0.000 1.151 260 T HN 0.510 nan 8.240 nan 0.000 0.529 261 A N -0.163 122.706 122.820 0.082 0.000 2.577 261 A HA 0.488 4.808 4.320 -0.001 0.000 0.233 261 A C 0.861 178.501 177.584 0.093 0.000 1.076 261 A CA 0.108 52.181 52.037 0.061 0.000 0.767 261 A CB -0.835 18.181 19.000 0.026 0.000 1.017 261 A HN 1.503 nan 8.150 nan 0.000 0.511 262 G N 1.403 110.222 108.800 0.033 0.000 3.039 262 G HA2 0.552 4.511 3.960 -0.001 0.000 0.329 262 G HA3 0.552 4.511 3.960 -0.001 0.000 0.329 262 G C -0.095 174.749 174.900 -0.093 0.000 1.361 262 G CA -0.547 44.571 45.100 0.029 0.000 1.088 262 G HN 0.790 nan 8.290 nan 0.000 0.501 263 R N 0.431 120.771 120.500 -0.267 0.000 2.987 263 R HA 0.420 4.760 4.340 -0.001 0.000 0.248 263 R C -0.175 175.703 176.300 -0.704 0.000 1.264 263 R CA -1.033 54.740 56.100 -0.544 0.000 1.026 263 R CB 1.105 30.858 30.300 -0.911 0.000 1.286 263 R HN 0.498 nan 8.270 nan 0.000 0.483 264 N N -0.745 117.568 118.700 -0.645 0.000 2.327 264 N HA 0.125 4.865 4.740 -0.001 0.000 0.257 264 N C -0.578 174.528 175.510 -0.673 0.000 1.281 264 N CA 0.187 52.997 53.050 -0.400 0.000 0.942 264 N CB 0.392 38.782 38.487 -0.162 0.000 1.199 264 N HN 0.418 nan 8.380 nan 0.000 0.532 265 F N -1.758 118.279 119.950 0.145 0.000 3.031 265 F HA 0.343 4.870 4.527 -0.001 0.000 0.365 265 F C 0.347 176.200 175.800 0.089 0.000 1.128 265 F CA -0.365 57.728 58.000 0.154 0.000 1.068 265 F CB 0.427 39.567 39.000 0.233 0.000 1.280 265 F HN 0.376 nan 8.300 nan 0.000 0.529 266 K N 1.026 121.541 120.400 0.192 0.000 2.968 266 K HA 0.128 4.448 4.320 -0.001 0.000 0.249 266 K C -0.647 175.987 176.600 0.056 0.000 1.062 266 K CA 0.247 56.597 56.287 0.106 0.000 1.215 266 K CB -0.212 32.337 32.500 0.082 0.000 1.097 266 K HN 0.047 nan 8.250 nan 0.000 0.462 267 D N -0.339 120.098 120.400 0.061 0.000 2.300 267 D HA 0.048 4.687 4.640 -0.001 0.000 0.218 267 D C -2.081 174.168 176.300 -0.085 0.000 1.326 267 D CA -1.379 52.601 54.000 -0.032 0.000 0.942 267 D CB 1.332 42.104 40.800 -0.047 0.000 1.495 267 D HN -0.171 nan 8.370 nan 0.000 0.545 268 P HA -0.248 nan 4.420 nan 0.000 0.221 268 P C 1.228 178.400 177.300 -0.214 0.000 1.141 268 P CA 0.829 63.856 63.100 -0.122 0.000 0.794 268 P CB 0.313 31.943 31.700 -0.116 0.000 0.764 269 Q N -0.845 118.721 119.800 -0.390 0.000 2.449 269 Q HA -0.182 4.158 4.340 -0.001 0.000 0.214 269 Q C 0.517 176.101 176.000 -0.693 0.000 0.986 269 Q CA 1.272 56.715 55.803 -0.600 0.000 0.893 269 Q CB -0.306 27.919 28.738 -0.854 0.000 0.940 269 Q HN 0.330 nan 8.270 nan 0.000 0.477 270 Y N -2.166 118.083 120.300 -0.084 0.000 2.527 270 Y HA 0.274 4.824 4.550 -0.001 0.000 0.247 270 Y C 1.002 176.911 175.900 0.015 0.000 1.138 270 Y CA -0.466 57.590 58.100 -0.074 0.000 1.228 270 Y CB 0.587 38.930 38.460 -0.195 0.000 1.252 270 Y HN 0.059 nan 8.280 nan 0.000 0.531 271 I N -0.666 119.925 120.570 0.035 0.000 3.081 271 I HA -0.043 4.127 4.170 -0.001 0.000 0.274 271 I C 1.230 177.288 176.117 -0.099 0.000 1.178 271 I CA 0.621 61.870 61.300 -0.086 0.000 1.460 271 I CB 0.209 38.101 38.000 -0.181 0.000 1.137 271 I HN 0.013 nan 8.210 nan 0.000 0.443 272 D N 1.012 121.362 120.400 -0.083 0.000 2.183 272 D HA -0.162 4.477 4.640 -0.001 0.000 0.205 272 D C 1.852 178.126 176.300 -0.044 0.000 0.962 272 D CA 0.885 54.843 54.000 -0.070 0.000 0.849 272 D CB -0.052 40.700 40.800 -0.081 0.000 0.978 272 D HN 0.348 nan 8.370 nan 0.000 0.488 273 E N 0.125 120.305 120.200 -0.033 0.000 2.333 273 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 273 E C 1.819 178.408 176.600 -0.018 0.000 1.007 273 E CA 0.284 56.676 56.400 -0.014 0.000 0.845 273 E CB 0.143 29.859 29.700 0.026 0.000 0.766 273 E HN 0.078 nan 8.360 nan 0.000 0.507 274 L N 0.646 121.864 121.223 -0.007 0.000 2.189 274 L HA 0.057 4.396 4.340 -0.001 0.000 0.199 274 L C 1.656 178.535 176.870 0.016 0.000 1.074 274 L CA 1.458 56.289 54.840 -0.015 0.000 0.783 274 L CB 0.002 42.059 42.059 -0.003 0.000 0.955 274 L HN -0.164 nan 8.230 nan 0.000 0.460 275 K N -0.343 120.107 120.400 0.083 0.000 2.515 275 K HA -0.073 4.247 4.320 -0.001 0.000 0.196 275 K C 1.534 178.193 176.600 0.098 0.000 1.038 275 K CA 0.573 57.005 56.287 0.241 0.000 0.967 275 K CB 0.097 32.637 32.500 0.067 0.000 0.780 275 K HN 0.386 nan 8.250 nan 0.000 0.483 276 E N 0.144 120.337 120.200 -0.011 0.000 2.048 276 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 276 E C 2.081 178.612 176.600 -0.114 0.000 0.956 276 E CA 0.977 57.351 56.400 -0.043 0.000 0.846 276 E CB -0.372 29.306 29.700 -0.037 0.000 0.827 276 E HN 0.070 nan 8.360 nan 0.000 0.466 277 T N 2.437 116.897 114.554 -0.158 0.000 2.620 277 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 277 T C 1.341 175.737 174.700 -0.507 0.000 1.044 277 T CA 1.076 63.022 62.100 -0.257 0.000 1.161 277 T CB -0.266 68.440 68.868 -0.270 0.000 0.862 277 T HN 0.042 nan 8.240 nan 0.000 0.438 278 I N 3.196 123.355 120.570 -0.685 0.000 2.371 278 I HA 0.114 4.284 4.170 -0.001 0.000 0.290 278 I C -1.082 174.575 176.117 -0.767 0.000 1.028 278 I CA -2.123 58.587 61.300 -0.983 0.000 1.345 278 I CB 1.735 39.006 38.000 -1.215 0.000 1.407 278 I HN 0.082 nan 8.210 nan 0.000 0.501 279 P HA -0.140 nan 4.420 nan 0.000 0.216 279 P C 0.058 177.337 177.300 -0.036 0.000 1.153 279 P CA 1.006 64.014 63.100 -0.155 0.000 0.848 279 P CB 0.145 31.830 31.700 -0.026 0.000 0.787 280 F N 0.538 120.498 119.950 0.015 0.000 2.329 280 F HA -0.138 4.389 4.527 -0.001 0.000 0.418 280 F C 0.562 176.386 175.800 0.039 0.000 1.164 280 F CA 0.095 58.108 58.000 0.022 0.000 1.372 280 F CB -2.168 36.824 39.000 -0.013 0.000 2.058 280 F HN 0.207 nan 8.300 nan 0.000 0.769 281 E N -0.996 119.336 120.200 0.220 0.000 2.446 281 E HA 0.567 4.916 4.350 -0.001 0.000 0.276 281 E C 0.626 177.318 176.600 0.153 0.000 0.969 281 E CA -0.202 56.294 56.400 0.160 0.000 0.800 281 E CB 1.381 31.160 29.700 0.132 0.000 1.341 281 E HN -0.058 nan 8.360 nan 0.000 0.460 282 S N 0.543 116.308 115.700 0.109 0.000 2.422 282 S HA -0.269 4.201 4.470 -0.001 0.000 0.241 282 S C 1.611 176.268 174.600 0.095 0.000 1.076 282 S CA 2.490 60.739 58.200 0.082 0.000 1.066 282 S CB -0.569 62.666 63.200 0.058 0.000 0.890 282 S HN 0.680 nan 8.310 nan 0.000 0.465 283 S N 0.100 115.887 115.700 0.144 0.000 2.555 283 S HA 0.167 4.637 4.470 -0.001 0.000 0.230 283 S C 0.501 175.238 174.600 0.228 0.000 0.978 283 S CA 0.133 58.425 58.200 0.153 0.000 0.934 283 S CB -0.453 62.882 63.200 0.225 0.000 0.766 283 S HN 0.436 nan 8.310 nan 0.000 0.533 284 I N 1.588 122.302 120.570 0.240 0.000 2.359 284 I HA 0.344 4.513 4.170 -0.001 0.000 0.294 284 I C -0.006 176.187 176.117 0.127 0.000 0.987 284 I CA -0.403 61.042 61.300 0.242 0.000 1.225 284 I CB 1.686 39.850 38.000 0.273 0.000 1.366 284 I HN 0.196 nan 8.210 nan 0.000 0.466 285 Q N 5.843 125.678 119.800 0.058 0.000 2.771 285 Q HA 0.260 4.599 4.340 -0.001 0.000 0.247 285 Q C -0.694 175.163 176.000 -0.238 0.000 0.986 285 Q CA -0.483 55.263 55.803 -0.094 0.000 0.713 285 Q CB 1.262 29.915 28.738 -0.142 0.000 1.241 285 Q HN 0.826 nan 8.270 nan 0.000 0.488 286 S N 1.927 117.560 115.700 -0.111 0.000 2.617 286 S HA 0.633 5.102 4.470 -0.001 0.000 0.269 286 S C -0.392 173.973 174.600 -0.392 0.000 1.292 286 S CA -0.247 57.902 58.200 -0.086 0.000 1.010 286 S CB 0.722 64.184 63.200 0.437 0.000 0.944 286 S HN 0.365 nan 8.310 nan 0.000 0.536 287 F N -0.137 119.593 119.950 -0.367 0.000 2.664 287 F HA 0.776 5.303 4.527 -0.001 0.000 0.329 287 F C -0.615 174.532 175.800 -1.088 0.000 1.090 287 F CA -1.586 56.097 58.000 -0.529 0.000 0.978 287 F CB 1.847 40.641 39.000 -0.344 0.000 1.378 287 F HN 0.606 nan 8.300 nan 0.000 0.495 288 L N 1.939 122.842 121.223 -0.532 0.000 2.555 288 L HA 0.630 4.970 4.340 -0.001 0.000 0.264 288 L C -1.682 174.944 176.870 -0.407 0.000 0.972 288 L CA -0.498 53.964 54.840 -0.630 0.000 0.876 288 L CB 1.222 43.016 42.059 -0.442 0.000 1.216 288 L HN 0.267 nan 8.230 nan 0.000 0.415 289 V N 6.123 125.816 119.914 -0.368 0.000 2.465 289 V HA 0.565 4.685 4.120 -0.001 0.000 0.279 289 V C 0.272 176.229 176.094 -0.229 0.000 1.045 289 V CA -0.288 61.827 62.300 -0.307 0.000 0.938 289 V CB 1.317 33.009 31.823 -0.219 0.000 0.986 289 V HN 0.685 nan 8.190 nan 0.000 0.467 290 L N 2.811 123.901 121.223 -0.222 0.000 2.277 290 L HA 0.655 4.995 4.340 -0.001 0.000 0.254 290 L C -0.215 176.699 176.870 0.075 0.000 1.044 290 L CA -0.603 54.207 54.840 -0.049 0.000 0.842 290 L CB 2.353 44.411 42.059 -0.001 0.000 1.422 290 L HN 0.579 nan 8.230 nan 0.000 0.422 291 S N -0.383 115.377 115.700 0.100 0.000 2.449 291 S HA 0.531 5.001 4.470 -0.001 0.000 0.310 291 S C 0.589 175.246 174.600 0.095 0.000 1.096 291 S CA -0.217 58.041 58.200 0.097 0.000 1.095 291 S CB 1.703 64.934 63.200 0.050 0.000 1.007 291 S HN 0.675 nan 8.310 nan 0.000 0.474 292 A N 3.801 126.668 122.820 0.079 0.000 2.277 292 A HA 0.081 4.400 4.320 -0.001 0.000 0.208 292 A C 1.432 179.026 177.584 0.015 0.000 1.202 292 A CA 1.203 53.244 52.037 0.006 0.000 0.762 292 A CB -0.700 18.293 19.000 -0.011 0.000 0.770 292 A HN 0.791 nan 8.150 nan 0.000 0.487 293 T N -0.219 114.352 114.554 0.030 0.000 3.069 293 T HA 0.444 4.794 4.350 -0.001 0.000 0.252 293 T C 0.794 175.511 174.700 0.028 0.000 1.053 293 T CA 0.490 62.605 62.100 0.025 0.000 0.964 293 T CB 0.072 68.954 68.868 0.023 0.000 1.005 293 T HN 0.521 nan 8.240 nan 0.000 0.532 294 A N 1.895 124.736 122.820 0.035 0.000 2.327 294 A HA 0.497 4.817 4.320 -0.001 0.000 0.283 294 A C 0.077 177.684 177.584 0.039 0.000 1.127 294 A CA -0.624 51.435 52.037 0.037 0.000 0.810 294 A CB 0.386 19.413 19.000 0.045 0.000 1.066 294 A HN 0.327 nan 8.150 nan 0.000 0.492 295 K N 1.490 121.909 120.400 0.032 0.000 2.412 295 K HA 0.019 4.339 4.320 -0.001 0.000 0.281 295 K C 0.403 177.024 176.600 0.035 0.000 1.027 295 K CA 0.035 56.346 56.287 0.039 0.000 0.989 295 K CB 0.390 32.901 32.500 0.018 0.000 0.935 295 K HN 0.764 nan 8.250 nan 0.000 0.475 296 Y N 2.837 123.128 120.300 -0.016 0.000 2.151 296 Y HA -0.292 4.258 4.550 -0.001 0.000 0.284 296 Y C 1.810 177.689 175.900 -0.036 0.000 1.166 296 Y CA 1.934 60.022 58.100 -0.020 0.000 1.163 296 Y CB 0.016 38.468 38.460 -0.012 0.000 0.974 296 Y HN 0.685 nan 8.280 nan 0.000 0.511 297 E N 0.102 120.120 120.200 -0.303 0.000 2.409 297 E HA -0.111 4.238 4.350 -0.001 0.000 0.198 297 E C 1.384 177.762 176.600 -0.371 0.000 1.024 297 E CA 1.147 57.295 56.400 -0.420 0.000 0.861 297 E CB -0.174 29.413 29.700 -0.190 0.000 0.788 297 E HN 0.550 nan 8.360 nan 0.000 0.521 298 D N -0.953 119.317 120.400 -0.217 0.000 2.214 298 D HA 0.004 4.643 4.640 -0.001 0.000 0.217 298 D C 1.730 177.977 176.300 -0.087 0.000 0.973 298 D CA 0.761 54.697 54.000 -0.108 0.000 0.880 298 D CB -0.174 40.612 40.800 -0.024 0.000 1.031 298 D HN 0.184 nan 8.370 nan 0.000 0.468 299 M N 0.626 120.171 119.600 -0.091 0.000 2.195 299 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 299 M C 2.051 178.303 176.300 -0.081 0.000 1.066 299 M CA 1.238 56.508 55.300 -0.049 0.000 1.089 299 M CB -0.172 32.414 32.600 -0.023 0.000 1.377 299 M HN -0.083 nan 8.290 nan 0.000 0.411 300 K N -0.326 119.921 120.400 -0.255 0.000 2.211 300 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 300 K C 1.368 177.965 176.600 -0.004 0.000 1.047 300 K CA 1.424 57.570 56.287 -0.235 0.000 0.935 300 K CB -0.091 32.080 32.500 -0.548 0.000 0.728 300 K HN 0.547 nan 8.250 nan 0.000 0.452 301 H N -0.729 118.306 119.070 -0.058 0.000 2.548 301 H HA 0.060 4.615 4.556 -0.001 0.000 0.265 301 H C 1.772 177.136 175.328 0.060 0.000 0.969 301 H CA 0.696 56.745 56.048 0.002 0.000 1.155 301 H CB 0.314 30.079 29.762 0.005 0.000 1.394 301 H HN 0.362 nan 8.280 nan 0.000 0.570 302 I N -3.506 117.182 120.570 0.197 0.000 3.339 302 I HA 0.015 4.185 4.170 -0.001 0.000 0.285 302 I C 1.645 177.902 176.117 0.234 0.000 1.201 302 I CA 0.188 61.624 61.300 0.227 0.000 1.434 302 I CB -0.081 38.053 38.000 0.224 0.000 1.152 302 I HN -0.120 nan 8.210 nan 0.000 0.443 303 V N 2.193 122.201 119.914 0.157 0.000 2.568 303 V HA -0.217 3.903 4.120 -0.001 0.000 0.253 303 V C 2.272 178.467 176.094 0.168 0.000 1.072 303 V CA 1.965 64.366 62.300 0.168 0.000 1.084 303 V CB -0.871 31.037 31.823 0.142 0.000 0.676 303 V HN 0.391 nan 8.190 nan 0.000 0.469 304 K N -0.772 119.712 120.400 0.139 0.000 2.426 304 K HA 0.123 4.442 4.320 -0.001 0.000 0.193 304 K C 2.013 178.657 176.600 0.073 0.000 1.028 304 K CA 0.215 56.560 56.287 0.097 0.000 1.047 304 K CB -0.067 32.486 32.500 0.087 0.000 0.821 304 K HN 0.047 nan 8.250 nan 0.000 0.513 305 R N -0.818 119.751 120.500 0.116 0.000 2.280 305 R HA 0.216 4.555 4.340 -0.001 0.000 0.195 305 R C 0.024 176.281 176.300 -0.073 0.000 0.935 305 R CA 0.398 56.524 56.100 0.044 0.000 1.033 305 R CB 0.171 30.535 30.300 0.108 0.000 0.964 305 R HN 0.119 nan 8.270 nan 0.000 0.489 306 F N 0.252 120.161 119.950 -0.069 0.000 2.772 306 F HA 0.125 4.651 4.527 -0.001 0.000 0.302 306 F C 1.705 177.452 175.800 -0.088 0.000 1.136 306 F CA -0.140 57.794 58.000 -0.110 0.000 1.322 306 F CB 0.443 39.396 39.000 -0.080 0.000 0.967 306 F HN -0.086 nan 8.300 nan 0.000 0.513 307 S N -1.770 113.950 115.700 0.033 0.000 2.377 307 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 307 S C 2.339 176.897 174.600 -0.070 0.000 1.030 307 S CA 1.131 59.331 58.200 -0.000 0.000 0.970 307 S CB -0.664 62.537 63.200 0.001 0.000 0.830 307 S HN 0.281 nan 8.310 nan 0.000 0.473 308 S N 0.689 116.321 115.700 -0.113 0.000 2.423 308 S HA -0.051 4.419 4.470 -0.001 0.000 0.238 308 S C 0.701 175.169 174.600 -0.220 0.000 1.028 308 S CA 0.958 59.068 58.200 -0.151 0.000 1.000 308 S CB -0.649 62.451 63.200 -0.166 0.000 0.797 308 S HN 0.508 nan 8.310 nan 0.000 0.487 309 V N 3.035 122.799 119.914 -0.251 0.000 2.532 309 V HA 0.559 4.678 4.120 -0.001 0.000 0.295 309 V C -2.477 173.446 176.094 -0.286 0.000 1.041 309 V CA -2.434 59.623 62.300 -0.403 0.000 0.926 309 V CB 1.682 33.229 31.823 -0.459 0.000 0.992 309 V HN 0.227 nan 8.190 nan 0.000 0.457 310 P HA 0.308 nan 4.420 nan 0.000 0.282 310 P C -1.140 176.125 177.300 -0.058 0.000 1.262 310 P CA -0.022 62.956 63.100 -0.203 0.000 0.773 310 P CB 1.391 32.958 31.700 -0.222 0.000 0.879 311 V N 4.045 123.953 119.914 -0.010 0.000 2.680 311 V HA 0.247 4.366 4.120 -0.001 0.000 0.309 311 V C 0.940 176.982 176.094 -0.086 0.000 1.052 311 V CA -0.475 61.837 62.300 0.019 0.000 0.908 311 V CB 1.777 33.590 31.823 -0.018 0.000 1.001 311 V HN 0.374 nan 8.190 nan 0.000 0.431 312 N N 1.049 119.691 118.700 -0.096 0.000 2.244 312 N HA 0.115 4.854 4.740 -0.001 0.000 0.189 312 N C 0.559 176.008 175.510 -0.103 0.000 1.047 312 N CA 0.701 53.696 53.050 -0.093 0.000 0.870 312 N CB 0.145 38.556 38.487 -0.127 0.000 1.041 312 N HN 0.657 nan 8.380 nan 0.000 0.448 313 Q N -1.311 118.497 119.800 0.012 0.000 3.156 313 Q HA 0.394 4.733 4.340 -0.001 0.000 0.301 313 Q C -1.162 174.625 176.000 -0.355 0.000 1.026 313 Q CA -0.554 55.182 55.803 -0.111 0.000 0.827 313 Q CB 0.690 29.512 28.738 0.139 0.000 1.490 313 Q HN 0.141 nan 8.270 nan 0.000 0.492 314 Y N -0.516 119.574 120.300 -0.349 0.000 2.570 314 Y HA 0.601 5.150 4.550 -0.001 0.000 0.345 314 Y C -0.293 175.165 175.900 -0.737 0.000 1.014 314 Y CA -0.843 56.888 58.100 -0.616 0.000 1.063 314 Y CB 1.682 39.662 38.460 -0.799 0.000 1.272 314 Y HN 0.325 nan 8.280 nan 0.000 0.477 315 I N 2.837 123.016 120.570 -0.652 0.000 2.499 315 I HA 0.345 4.515 4.170 -0.001 0.000 0.288 315 I C -1.621 174.124 176.117 -0.620 0.000 1.048 315 I CA -0.600 60.381 61.300 -0.531 0.000 1.062 315 I CB 1.596 39.330 38.000 -0.443 0.000 1.238 315 I HN 0.330 nan 8.210 nan 0.000 0.426 316 F N 3.652 123.508 119.950 -0.156 0.000 2.477 316 F HA 0.444 4.970 4.527 -0.001 0.000 0.335 316 F C 0.862 176.607 175.800 -0.091 0.000 1.130 316 F CA -0.591 57.328 58.000 -0.135 0.000 0.948 316 F CB 2.090 40.993 39.000 -0.162 0.000 1.154 316 F HN 0.444 nan 8.300 nan 0.000 0.439 317 T N -1.269 113.345 114.554 0.099 0.000 2.924 317 T HA 0.336 4.685 4.350 -0.001 0.000 0.301 317 T C 0.466 175.199 174.700 0.055 0.000 1.120 317 T CA -0.742 61.384 62.100 0.045 0.000 0.940 317 T CB 0.372 69.242 68.868 0.004 0.000 1.591 317 T HN 0.409 nan 8.240 nan 0.000 0.578 318 K N 0.404 120.823 120.400 0.030 0.000 2.872 318 K HA -0.211 4.108 4.320 -0.001 0.000 0.243 318 K C 1.233 177.852 176.600 0.032 0.000 0.919 318 K CA 0.928 57.231 56.287 0.027 0.000 0.682 318 K CB -2.038 30.476 32.500 0.023 0.000 1.258 318 K HN 0.668 nan 8.250 nan 0.000 0.485 319 I N -1.826 118.769 120.570 0.042 0.000 2.264 319 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 319 I C 1.730 177.867 176.117 0.033 0.000 1.111 319 I CA 2.013 63.339 61.300 0.043 0.000 1.382 319 I CB -0.411 37.626 38.000 0.062 0.000 1.060 319 I HN 0.230 nan 8.210 nan 0.000 0.418 320 D N 0.833 121.250 120.400 0.029 0.000 2.392 320 D HA -0.219 4.420 4.640 -0.001 0.000 0.228 320 D C 1.631 177.941 176.300 0.017 0.000 1.003 320 D CA 0.819 54.832 54.000 0.022 0.000 0.917 320 D CB -0.124 40.688 40.800 0.020 0.000 0.890 320 D HN 0.698 nan 8.370 nan 0.000 0.532 321 E N -0.322 119.888 120.200 0.017 0.000 2.372 321 E HA 0.002 4.352 4.350 -0.001 0.000 0.201 321 E C 0.387 176.994 176.600 0.012 0.000 0.938 321 E CA -0.004 56.404 56.400 0.013 0.000 0.944 321 E CB 0.729 30.437 29.700 0.013 0.000 0.937 321 E HN 0.048 nan 8.360 nan 0.000 0.495 322 T N -0.993 113.569 114.554 0.014 0.000 2.874 322 T HA 0.117 4.466 4.350 -0.001 0.000 0.281 322 T C 1.016 175.720 174.700 0.006 0.000 0.994 322 T CA -0.112 61.995 62.100 0.011 0.000 1.015 322 T CB 1.544 70.419 68.868 0.012 0.000 1.028 322 T HN -0.057 nan 8.240 nan 0.000 0.523 323 T N 1.718 116.273 114.554 0.002 0.000 2.901 323 T HA 0.188 4.538 4.350 -0.001 0.000 0.252 323 T C 0.757 175.451 174.700 -0.010 0.000 1.035 323 T CA 0.287 62.385 62.100 -0.004 0.000 1.142 323 T CB -0.000 68.865 68.868 -0.005 0.000 0.869 323 T HN 0.506 nan 8.240 nan 0.000 0.442 324 S N -0.752 114.942 115.700 -0.011 0.000 2.599 324 S HA 0.626 5.095 4.470 -0.001 0.000 0.287 324 S C -0.610 173.984 174.600 -0.011 0.000 1.105 324 S CA -0.751 57.437 58.200 -0.021 0.000 0.899 324 S CB 1.406 64.588 63.200 -0.030 0.000 1.100 324 S HN 0.203 nan 8.310 nan 0.000 0.482 325 L N 3.097 124.311 121.223 -0.015 0.000 3.014 325 L HA 0.383 4.723 4.340 -0.001 0.000 0.263 325 L C 1.979 178.874 176.870 0.041 0.000 1.207 325 L CA 0.054 54.909 54.840 0.025 0.000 1.017 325 L CB 0.119 42.225 42.059 0.077 0.000 1.360 325 L HN 0.921 nan 8.230 nan 0.000 0.560 326 G N -0.184 108.608 108.800 -0.013 0.000 2.422 326 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 326 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 326 G C 1.720 176.632 174.900 0.019 0.000 1.146 326 G CA 1.066 46.151 45.100 -0.025 0.000 0.769 326 G HN 0.494 nan 8.290 nan 0.000 0.547 327 S N 0.569 116.280 115.700 0.019 0.000 2.359 327 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 327 S C 2.288 176.917 174.600 0.049 0.000 1.035 327 S CA 1.559 59.798 58.200 0.065 0.000 1.018 327 S CB -0.732 62.516 63.200 0.079 0.000 0.876 327 S HN 0.128 nan 8.310 nan 0.000 0.448 328 V N 1.447 121.334 119.914 -0.046 0.000 2.261 328 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 328 V C 2.157 178.234 176.094 -0.028 0.000 1.047 328 V CA 2.166 64.311 62.300 -0.258 0.000 1.015 328 V CB -1.174 30.401 31.823 -0.414 0.000 0.642 328 V HN 0.503 nan 8.190 nan 0.000 0.446 329 F N 1.917 121.928 119.950 0.101 0.000 2.065 329 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 329 F C 2.408 178.235 175.800 0.047 0.000 1.112 329 F CA 2.182 60.293 58.000 0.186 0.000 1.212 329 F CB -0.502 38.563 39.000 0.107 0.000 0.975 329 F HN 0.171 nan 8.300 nan 0.000 0.476 330 N N 0.705 119.531 118.700 0.212 0.000 2.258 330 N HA -0.202 4.538 4.740 -0.001 0.000 0.187 330 N C 1.910 177.459 175.510 0.066 0.000 1.012 330 N CA 1.536 54.571 53.050 -0.025 0.000 0.870 330 N CB -0.287 37.850 38.487 -0.584 0.000 0.977 330 N HN 0.327 nan 8.380 nan 0.000 0.434 331 I N 0.796 121.430 120.570 0.106 0.000 2.206 331 I HA -0.109 4.061 4.170 -0.001 0.000 0.239 331 I C 2.300 178.421 176.117 0.008 0.000 1.078 331 I CA 0.560 61.922 61.300 0.104 0.000 1.367 331 I CB -1.107 36.894 38.000 0.001 0.000 1.078 331 I HN 0.054 nan 8.210 nan 0.000 0.413 332 L N 0.941 122.117 121.223 -0.078 0.000 2.013 332 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 332 L C 2.888 179.718 176.870 -0.067 0.000 1.073 332 L CA 1.607 56.418 54.840 -0.048 0.000 0.753 332 L CB -0.836 41.177 42.059 -0.076 0.000 0.890 332 L HN 0.216 nan 8.230 nan 0.000 0.432 333 A N 1.041 123.713 122.820 -0.247 0.000 1.869 333 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 333 A C 1.808 179.361 177.584 -0.052 0.000 1.203 333 A CA 2.126 54.009 52.037 -0.257 0.000 0.638 333 A CB -0.835 17.952 19.000 -0.356 0.000 0.831 333 A HN 0.666 nan 8.150 nan 0.000 0.450 334 E N 0.018 120.224 120.200 0.012 0.000 2.330 334 E HA 0.321 4.671 4.350 -0.001 0.000 0.210 334 E C -0.367 176.282 176.600 0.081 0.000 1.256 334 E CA 0.068 56.506 56.400 0.063 0.000 1.346 334 E CB -0.159 29.604 29.700 0.104 0.000 1.308 334 E HN 0.283 nan 8.360 nan 0.000 0.441 335 S N -0.122 115.626 115.700 0.080 0.000 2.599 335 S HA 0.306 4.776 4.470 -0.001 0.000 0.294 335 S C 0.142 174.796 174.600 0.090 0.000 1.094 335 S CA -0.913 57.354 58.200 0.111 0.000 0.931 335 S CB 1.963 65.277 63.200 0.190 0.000 1.093 335 S HN 0.002 nan 8.310 nan 0.000 0.488 336 K N 1.296 121.741 120.400 0.076 0.000 1.991 336 K HA 0.228 4.547 4.320 -0.001 0.000 0.208 336 K C 1.037 177.663 176.600 0.044 0.000 1.038 336 K CA 0.748 57.065 56.287 0.050 0.000 0.943 336 K CB -0.481 32.036 32.500 0.027 0.000 0.736 336 K HN 0.731 nan 8.250 nan 0.000 0.440 337 I N -1.577 118.994 120.570 0.002 0.000 3.327 337 I HA 0.240 4.409 4.170 -0.001 0.000 0.280 337 I C 0.896 176.992 176.117 -0.035 0.000 1.207 337 I CA -0.200 61.065 61.300 -0.059 0.000 1.280 337 I CB 0.418 38.295 38.000 -0.205 0.000 1.417 337 I HN 0.120 nan 8.210 nan 0.000 0.639 338 G N 1.083 109.806 108.800 -0.128 0.000 3.247 338 G HA2 0.583 4.543 3.960 -0.001 0.000 0.163 338 G HA3 0.583 4.543 3.960 -0.001 0.000 0.163 338 G C -0.733 173.829 174.900 -0.563 0.000 1.206 338 G CA -0.149 44.756 45.100 -0.325 0.000 0.918 338 G HN 0.782 nan 8.290 nan 0.000 0.625 339 V N -1.311 117.951 119.914 -1.086 0.000 3.120 339 V HA 0.733 4.853 4.120 -0.001 0.000 0.303 339 V C 0.415 176.164 176.094 -0.576 0.000 1.238 339 V CA 0.556 62.411 62.300 -0.742 0.000 1.008 339 V CB 1.744 33.124 31.823 -0.738 0.000 1.064 339 V HN 1.275 nan 8.190 nan 0.000 0.434 340 G N 3.332 111.888 108.800 -0.407 0.000 2.709 340 G HA2 0.305 4.265 3.960 -0.001 0.000 0.197 340 G HA3 0.305 4.265 3.960 -0.001 0.000 0.197 340 G C -0.252 174.208 174.900 -0.734 0.000 1.111 340 G CA 0.068 44.887 45.100 -0.467 0.000 0.716 340 G HN 0.465 nan 8.290 nan 0.000 0.754 341 F N 0.096 119.836 119.950 -0.350 0.000 2.507 341 F HA 0.834 5.360 4.527 -0.001 0.000 0.327 341 F C 0.072 175.710 175.800 -0.271 0.000 1.068 341 F CA -0.914 56.890 58.000 -0.327 0.000 0.965 341 F CB 2.339 41.032 39.000 -0.510 0.000 1.192 341 F HN -0.118 nan 8.300 nan 0.000 0.476 342 M N 2.590 122.214 119.600 0.040 0.000 2.319 342 M HA 0.223 4.703 4.480 -0.001 0.000 0.265 342 M C -1.010 175.319 176.300 0.048 0.000 1.038 342 M CA -0.353 54.966 55.300 0.031 0.000 0.946 342 M CB 1.573 34.208 32.600 0.058 0.000 1.984 342 M HN 0.788 nan 8.290 nan 0.000 0.482 343 T N 0.397 114.965 114.554 0.023 0.000 2.824 343 T HA 0.565 4.915 4.350 -0.001 0.000 0.277 343 T C 0.265 174.984 174.700 0.032 0.000 0.975 343 T CA -0.196 61.914 62.100 0.017 0.000 0.966 343 T CB 0.795 69.653 68.868 -0.017 0.000 1.054 343 T HN 0.821 nan 8.240 nan 0.000 0.533 344 N N -0.705 118.010 118.700 0.025 0.000 2.423 344 N HA 0.329 5.069 4.740 -0.001 0.000 0.262 344 N C 0.111 175.632 175.510 0.020 0.000 1.467 344 N CA -0.547 52.520 53.050 0.029 0.000 0.847 344 N CB 0.544 39.055 38.487 0.039 0.000 1.394 344 N HN 1.031 nan 8.380 nan 0.000 0.495 345 G N 0.389 109.195 108.800 0.010 0.000 2.341 345 G HA2 0.179 4.139 3.960 -0.001 0.000 0.299 345 G HA3 0.179 4.139 3.960 -0.001 0.000 0.299 345 G C -0.702 174.196 174.900 -0.003 0.000 1.274 345 G CA -0.348 44.756 45.100 0.006 0.000 0.853 345 G HN 0.038 nan 8.290 nan 0.000 0.493 346 Q N -0.623 119.176 119.800 -0.002 0.000 2.471 346 Q HA 0.152 4.491 4.340 -0.001 0.000 0.241 346 Q C 0.113 176.112 176.000 -0.002 0.000 0.886 346 Q CA -0.283 55.516 55.803 -0.008 0.000 0.953 346 Q CB 0.525 29.260 28.738 -0.006 0.000 1.108 346 Q HN 0.486 nan 8.270 nan 0.000 0.575 347 N N 3.075 121.779 118.700 0.007 0.000 2.411 347 N HA 0.034 4.774 4.740 -0.001 0.000 0.282 347 N C -0.481 175.041 175.510 0.021 0.000 1.322 347 N CA 0.361 53.421 53.050 0.016 0.000 0.943 347 N CB 0.845 39.342 38.487 0.018 0.000 1.266 347 N HN -0.030 nan 8.380 nan 0.000 0.486 348 V N 3.986 123.918 119.914 0.031 0.000 2.732 348 V HA 0.187 4.307 4.120 -0.001 0.000 0.297 348 V C -1.128 175.004 176.094 0.062 0.000 1.060 348 V CA -1.014 61.313 62.300 0.044 0.000 1.038 348 V CB 1.515 33.377 31.823 0.064 0.000 1.003 348 V HN 0.568 nan 8.190 nan 0.000 0.481 349 P HA 0.245 nan 4.420 nan 0.000 0.266 349 P C 0.130 177.447 177.300 0.029 0.000 1.561 349 P CA -0.113 63.013 63.100 0.044 0.000 1.089 349 P CB 0.801 32.537 31.700 0.061 0.000 1.534 350 E N 0.810 121.028 120.200 0.030 0.000 2.004 350 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 350 E C 0.320 176.937 176.600 0.027 0.000 0.981 350 E CA 0.955 57.373 56.400 0.030 0.000 0.842 350 E CB -1.489 28.229 29.700 0.029 0.000 0.796 350 E HN 0.087 nan 8.360 nan 0.000 0.477 351 D N 1.174 121.587 120.400 0.022 0.000 3.725 351 D HA 0.019 4.658 4.640 -0.001 0.000 0.268 351 D C -0.126 176.185 176.300 0.019 0.000 1.464 351 D CA 0.954 54.966 54.000 0.020 0.000 1.462 351 D CB -0.626 40.182 40.800 0.013 0.000 1.234 351 D HN 0.189 nan 8.370 nan 0.000 0.636 352 I N -0.268 120.323 120.570 0.034 0.000 2.608 352 I HA 0.157 4.326 4.170 -0.001 0.000 0.303 352 I C -1.910 174.250 176.117 0.073 0.000 1.865 352 I CA -0.579 60.749 61.300 0.046 0.000 0.936 352 I CB 1.147 39.166 38.000 0.031 0.000 1.476 352 I HN 0.233 nan 8.210 nan 0.000 0.610 353 Q N 2.691 122.545 119.800 0.090 0.000 2.814 353 Q HA 0.433 4.773 4.340 -0.001 0.000 0.322 353 Q C -1.517 174.520 176.000 0.061 0.000 0.888 353 Q CA -0.838 55.016 55.803 0.085 0.000 0.768 353 Q CB 2.169 30.948 28.738 0.069 0.000 1.443 353 Q HN 0.550 nan 8.270 nan 0.000 0.497 354 T N 0.800 115.366 114.554 0.020 0.000 3.150 354 T HA 0.436 4.785 4.350 -0.001 0.000 0.383 354 T C -0.102 174.617 174.700 0.032 0.000 1.313 354 T CA -0.283 61.779 62.100 -0.064 0.000 1.235 354 T CB 0.025 68.808 68.868 -0.142 0.000 1.088 354 T HN 0.616 nan 8.240 nan 0.000 0.556 355 V N 3.243 123.217 119.914 0.100 0.000 3.503 355 V HA 0.835 4.954 4.120 -0.001 0.000 0.300 355 V C 0.269 176.574 176.094 0.351 0.000 1.099 355 V CA -0.233 62.207 62.300 0.232 0.000 1.117 355 V CB 0.835 32.853 31.823 0.324 0.000 1.122 355 V HN 0.959 nan 8.190 nan 0.000 0.476 356 S N -0.251 115.616 115.700 0.279 0.000 2.569 356 S HA 0.635 5.104 4.470 -0.001 0.000 0.280 356 S C -2.123 172.159 174.600 -0.530 0.000 1.111 356 S CA -1.336 56.856 58.200 -0.012 0.000 0.887 356 S CB 1.699 64.865 63.200 -0.056 0.000 1.095 356 S HN 0.511 nan 8.310 nan 0.000 0.476 357 P HA -0.170 nan 4.420 nan 0.000 0.216 357 P C 1.241 178.311 177.300 -0.384 0.000 1.167 357 P CA 1.344 63.702 63.100 -1.237 0.000 0.914 357 P CB -0.048 31.056 31.700 -0.994 0.000 0.793 358 L N -1.443 119.621 121.223 -0.265 0.000 2.044 358 L HA 0.008 4.348 4.340 -0.001 0.000 0.205 358 L C 2.715 179.550 176.870 -0.059 0.000 1.075 358 L CA 2.217 56.984 54.840 -0.123 0.000 0.747 358 L CB -1.942 40.052 42.059 -0.108 0.000 0.903 358 L HN 0.007 nan 8.230 nan 0.000 0.435 359 G N -0.664 108.116 108.800 -0.034 0.000 2.469 359 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 359 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 359 G C 1.618 176.579 174.900 0.102 0.000 1.150 359 G CA 0.980 46.099 45.100 0.032 0.000 0.763 359 G HN 0.331 nan 8.290 nan 0.000 0.561 360 F N 1.674 121.636 119.950 0.021 0.000 2.075 360 F HA -0.100 4.426 4.527 -0.001 0.000 0.297 360 F C 2.680 178.531 175.800 0.084 0.000 1.113 360 F CA 1.439 59.507 58.000 0.113 0.000 1.218 360 F CB -0.720 38.447 39.000 0.280 0.000 0.984 360 F HN 0.012 nan 8.300 nan 0.000 0.472 361 V N 1.391 121.146 119.914 -0.264 0.000 2.278 361 V HA -0.386 3.733 4.120 -0.001 0.000 0.251 361 V C 2.577 178.495 176.094 -0.294 0.000 1.062 361 V CA 2.507 64.593 62.300 -0.357 0.000 1.038 361 V CB -0.891 30.860 31.823 -0.120 0.000 0.646 361 V HN 0.321 nan 8.190 nan 0.000 0.447 362 R N -0.775 119.628 120.500 -0.162 0.000 2.117 362 R HA -0.185 4.154 4.340 -0.001 0.000 0.243 362 R C 2.276 178.500 176.300 -0.127 0.000 1.143 362 R CA 1.830 57.860 56.100 -0.117 0.000 0.968 362 R CB -0.404 29.859 30.300 -0.061 0.000 0.863 362 R HN 0.472 nan 8.270 nan 0.000 0.444 363 M N 0.214 119.731 119.600 -0.139 0.000 2.374 363 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 363 M C 1.856 178.059 176.300 -0.163 0.000 1.067 363 M CA 1.236 56.476 55.300 -0.100 0.000 1.103 363 M CB -0.025 32.576 32.600 0.002 0.000 1.402 363 M HN 0.176 nan 8.290 nan 0.000 0.444 364 L N -0.925 120.124 121.223 -0.289 0.000 2.072 364 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 364 L C 1.251 178.007 176.870 -0.189 0.000 1.079 364 L CA 0.450 55.124 54.840 -0.275 0.000 0.752 364 L CB -0.483 41.339 42.059 -0.396 0.000 0.906 364 L HN 0.275 nan 8.230 nan 0.000 0.436 365 C N 2.221 121.417 119.300 -0.173 0.000 3.424 365 C HA 0.190 4.650 4.460 -0.001 0.000 0.577 365 C C 0.698 175.634 174.990 -0.091 0.000 1.086 365 C CA -1.305 57.636 59.018 -0.128 0.000 1.153 365 C CB -2.492 25.175 27.740 -0.120 0.000 1.411 365 C HN 0.359 nan 8.230 nan 0.000 0.636 366 R N 0.000 120.451 120.500 -0.082 0.000 2.786 366 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 366 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 366 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535