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 3eoc_1_D DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.437 177.300 0.228 0.000 1.155 176 P CA 0.000 63.226 63.100 0.211 0.000 0.800 176 P CB 0.000 31.753 31.700 0.089 0.000 0.726 177 D N -1.047 119.415 120.400 0.103 0.000 2.224 177 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 177 D C 1.901 178.230 176.300 0.048 0.000 0.965 177 D CA 1.794 55.834 54.000 0.068 0.000 0.852 177 D CB -0.879 39.939 40.800 0.030 0.000 0.947 177 D HN 0.451 nan 8.370 nan 0.000 0.494 178 Y N -0.338 119.949 120.300 -0.022 0.000 2.373 178 Y HA 0.078 4.628 4.550 -0.000 0.000 0.293 178 Y C 2.455 178.317 175.900 -0.063 0.000 1.129 178 Y CA 1.990 60.038 58.100 -0.086 0.000 1.226 178 Y CB -1.320 37.037 38.460 -0.172 0.000 1.000 178 Y HN 0.603 nan 8.280 nan 0.000 0.549 179 H N -0.758 118.328 119.070 0.026 0.000 2.353 179 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 179 H C 2.172 177.546 175.328 0.077 0.000 1.103 179 H CA 2.031 58.105 56.048 0.043 0.000 1.293 179 H CB -0.073 29.710 29.762 0.036 0.000 1.372 179 H HN 0.668 nan 8.280 nan 0.000 0.501 180 E N 0.099 120.419 120.200 0.199 0.000 2.152 180 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 180 E C 1.292 177.989 176.600 0.162 0.000 0.983 180 E CA 0.882 57.389 56.400 0.179 0.000 0.818 180 E CB 0.172 29.953 29.700 0.135 0.000 0.758 180 E HN 0.474 nan 8.360 nan 0.000 0.467 181 D N 0.507 120.972 120.400 0.107 0.000 2.117 181 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 181 D C 1.951 178.318 176.300 0.111 0.000 0.987 181 D CA 0.870 54.920 54.000 0.083 0.000 0.829 181 D CB -0.181 40.635 40.800 0.025 0.000 0.961 181 D HN 0.280 nan 8.370 nan 0.000 0.460 182 I N 0.300 120.929 120.570 0.099 0.000 2.179 182 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 182 I C 2.510 178.708 176.117 0.136 0.000 1.088 182 I CA 1.145 62.509 61.300 0.106 0.000 1.357 182 I CB -0.377 37.649 38.000 0.043 0.000 1.051 182 I HN 0.178 nan 8.210 nan 0.000 0.409 183 H N 0.959 120.072 119.070 0.073 0.000 2.293 183 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 183 H C 2.224 177.633 175.328 0.134 0.000 1.082 183 H CA 2.187 58.289 56.048 0.091 0.000 1.308 183 H CB 0.047 29.888 29.762 0.131 0.000 1.375 183 H HN 0.214 nan 8.280 nan 0.000 0.495 184 T N 0.573 115.166 114.554 0.065 0.000 2.699 184 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 184 T C 1.728 176.454 174.700 0.043 0.000 1.036 184 T CA 1.794 63.905 62.100 0.018 0.000 1.147 184 T CB -0.718 68.204 68.868 0.091 0.000 0.862 184 T HN 0.423 nan 8.240 nan 0.000 0.446 185 Y N 1.415 121.697 120.300 -0.029 0.000 2.163 185 Y HA 0.029 4.579 4.550 -0.000 0.000 0.288 185 Y C 2.030 177.913 175.900 -0.027 0.000 1.136 185 Y CA 0.898 58.985 58.100 -0.023 0.000 1.147 185 Y CB -0.551 37.898 38.460 -0.018 0.000 0.987 185 Y HN 0.128 nan 8.280 nan 0.000 0.509 186 L N -0.264 120.880 121.223 -0.131 0.000 2.131 186 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 186 L C 2.571 179.440 176.870 -0.001 0.000 1.092 186 L CA 1.059 55.772 54.840 -0.212 0.000 0.759 186 L CB -0.426 41.401 42.059 -0.388 0.000 0.903 186 L HN 0.129 nan 8.230 nan 0.000 0.435 187 R N -0.124 120.393 120.500 0.027 0.000 2.115 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.226 187 R C 2.024 178.310 176.300 -0.023 0.000 1.100 187 R CA 1.062 57.189 56.100 0.045 0.000 0.980 187 R CB -0.265 29.960 30.300 -0.126 0.000 0.875 187 R HN 0.494 nan 8.270 nan 0.000 0.445 188 E N -0.002 120.149 120.200 -0.081 0.000 2.107 188 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 188 E C 1.718 178.235 176.600 -0.139 0.000 0.982 188 E CA 0.619 56.968 56.400 -0.086 0.000 0.809 188 E CB 0.205 29.868 29.700 -0.062 0.000 0.756 188 E HN 0.037 nan 8.360 nan 0.000 0.459 189 M N 1.246 120.687 119.600 -0.265 0.000 2.254 189 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 189 M C 2.064 178.301 176.300 -0.105 0.000 1.066 189 M CA 1.399 56.538 55.300 -0.270 0.000 1.123 189 M CB -0.645 31.665 32.600 -0.482 0.000 1.388 189 M HN 0.254 nan 8.290 nan 0.000 0.425 190 E N -0.367 119.815 120.200 -0.029 0.000 2.150 190 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 190 E C 1.808 178.418 176.600 0.017 0.000 0.985 190 E CA 1.236 57.660 56.400 0.039 0.000 0.814 190 E CB -0.587 29.190 29.700 0.129 0.000 0.752 190 E HN 0.231 nan 8.360 nan 0.000 0.466 191 V N 1.394 121.308 119.914 -0.000 0.000 2.407 191 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 191 V C 2.260 178.350 176.094 -0.006 0.000 1.055 191 V CA 2.114 64.414 62.300 -0.000 0.000 1.049 191 V CB -0.428 31.393 31.823 -0.003 0.000 0.662 191 V HN 0.243 nan 8.190 nan 0.000 0.455 192 K N -0.999 119.390 120.400 -0.018 0.000 2.116 192 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 192 K C 1.748 178.342 176.600 -0.012 0.000 1.052 192 K CA 1.415 57.691 56.287 -0.018 0.000 0.952 192 K CB -0.219 32.264 32.500 -0.028 0.000 0.729 192 K HN 0.388 nan 8.250 nan 0.000 0.446 193 C N 1.809 121.103 119.300 -0.009 0.000 2.524 193 C HA 0.159 4.619 4.460 -0.000 0.000 0.301 193 C C 0.637 175.639 174.990 0.020 0.000 1.296 193 C CA -0.659 58.361 59.018 0.004 0.000 1.683 193 C CB -1.255 26.488 27.740 0.005 0.000 1.764 193 C HN 0.222 nan 8.230 nan 0.000 0.597 194 K N 2.656 123.067 120.400 0.018 0.000 2.276 194 K HA 0.251 4.571 4.320 -0.000 0.000 0.283 194 K C -2.052 174.562 176.600 0.024 0.000 1.044 194 K CA -0.848 55.457 56.287 0.030 0.000 0.944 194 K CB 0.803 33.319 32.500 0.027 0.000 1.012 194 K HN 0.172 nan 8.250 nan 0.000 0.472 195 P HA 0.107 nan 4.420 nan 0.000 0.274 195 P C -0.907 176.432 177.300 0.064 0.000 1.246 195 P CA -0.363 62.753 63.100 0.027 0.000 0.795 195 P CB 0.452 32.177 31.700 0.040 0.000 1.006 196 K N 1.021 121.459 120.400 0.064 0.000 2.436 196 K HA 0.130 4.450 4.320 -0.000 0.000 0.275 196 K C 1.264 177.974 176.600 0.184 0.000 0.999 196 K CA 0.001 56.348 56.287 0.100 0.000 0.980 196 K CB -0.784 31.769 32.500 0.088 0.000 0.919 196 K HN 0.279 nan 8.250 nan 0.000 0.484 197 V N 1.845 121.812 119.914 0.089 0.000 2.283 197 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 197 V C 2.109 178.201 176.094 -0.004 0.000 1.039 197 V CA 2.271 64.595 62.300 0.040 0.000 1.016 197 V CB -0.062 31.748 31.823 -0.023 0.000 0.650 197 V HN 1.015 nan 8.190 nan 0.000 0.449 198 G N -1.066 107.728 108.800 -0.010 0.000 3.678 198 G HA2 0.059 4.019 3.960 -0.000 0.000 0.287 198 G HA3 0.059 4.019 3.960 -0.000 0.000 0.287 198 G C 0.839 175.709 174.900 -0.050 0.000 1.280 198 G CA 0.132 45.193 45.100 -0.065 0.000 1.118 198 G HN 0.660 nan 8.290 nan 0.000 0.563 199 Y N -1.180 119.113 120.300 -0.011 0.000 2.333 199 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 199 Y C 2.189 178.089 175.900 -0.001 0.000 1.144 199 Y CA 1.073 59.168 58.100 -0.007 0.000 1.228 199 Y CB -0.220 38.238 38.460 -0.003 0.000 0.985 199 Y HN 0.231 nan 8.280 nan 0.000 0.542 200 M N 1.346 120.661 119.600 -0.474 0.000 2.296 200 M HA -0.077 4.402 4.480 -0.000 0.000 0.265 200 M C 1.672 177.916 176.300 -0.093 0.000 1.064 200 M CA 1.545 56.660 55.300 -0.309 0.000 1.109 200 M CB -0.351 31.996 32.600 -0.422 0.000 1.396 200 M HN 0.270 nan 8.290 nan 0.000 0.430 201 K N -0.441 119.911 120.400 -0.080 0.000 2.057 201 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 201 K C 1.720 178.320 176.600 -0.001 0.000 1.050 201 K CA 1.284 57.549 56.287 -0.036 0.000 0.935 201 K CB -0.237 32.240 32.500 -0.037 0.000 0.715 201 K HN 0.341 nan 8.250 nan 0.000 0.439 202 K N 0.841 121.256 120.400 0.025 0.000 2.504 202 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 202 K C 0.299 176.934 176.600 0.057 0.000 1.036 202 K CA 0.432 56.745 56.287 0.042 0.000 0.984 202 K CB 0.229 32.763 32.500 0.057 0.000 0.788 202 K HN 0.108 nan 8.250 nan 0.000 0.488 203 Q N 1.053 120.896 119.800 0.072 0.000 2.377 203 Q HA 0.089 4.429 4.340 -0.000 0.000 0.249 203 Q C -1.826 174.201 176.000 0.045 0.000 1.005 203 Q CA -1.615 54.236 55.803 0.080 0.000 0.912 203 Q CB 1.339 30.155 28.738 0.129 0.000 1.223 203 Q HN 0.075 nan 8.270 nan 0.000 0.459 204 P HA -0.094 nan 4.420 nan 0.000 0.220 204 P C 0.491 177.806 177.300 0.024 0.000 1.152 204 P CA 0.965 64.079 63.100 0.024 0.000 0.812 204 P CB 0.640 32.352 31.700 0.020 0.000 0.792 205 D N -0.362 120.058 120.400 0.033 0.000 2.392 205 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 205 D C 0.949 177.270 176.300 0.036 0.000 1.046 205 D CA -0.061 53.958 54.000 0.031 0.000 0.865 205 D CB 0.120 40.941 40.800 0.034 0.000 0.969 205 D HN 0.221 nan 8.370 nan 0.000 0.509 206 I N -1.299 119.299 120.570 0.047 0.000 2.797 206 I HA 0.644 4.814 4.170 -0.000 0.000 0.307 206 I C -0.327 175.811 176.117 0.036 0.000 1.033 206 I CA -0.720 60.611 61.300 0.052 0.000 1.071 206 I CB 2.218 40.267 38.000 0.081 0.000 1.255 206 I HN -0.175 nan 8.210 nan 0.000 0.445 207 T N -0.469 114.101 114.554 0.028 0.000 2.887 207 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 207 T C 0.518 175.221 174.700 0.004 0.000 1.087 207 T CA -0.823 61.279 62.100 0.003 0.000 1.009 207 T CB 1.429 70.297 68.868 0.000 0.000 1.203 207 T HN 0.621 nan 8.240 nan 0.000 0.518 208 N N 0.857 119.545 118.700 -0.021 0.000 2.094 208 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 208 N C 2.044 177.572 175.510 0.031 0.000 1.023 208 N CA 1.727 54.773 53.050 -0.007 0.000 0.857 208 N CB -0.771 37.702 38.487 -0.022 0.000 1.013 208 N HN 0.667 nan 8.380 nan 0.000 0.426 209 S N 0.715 116.429 115.700 0.023 0.000 2.359 209 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 209 S C 1.902 176.531 174.600 0.049 0.000 1.035 209 S CA 1.193 59.412 58.200 0.031 0.000 1.018 209 S CB -0.092 63.115 63.200 0.011 0.000 0.876 209 S HN 0.280 nan 8.310 nan 0.000 0.448 210 M N 0.425 120.052 119.600 0.045 0.000 2.229 210 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 210 M C 2.487 178.833 176.300 0.077 0.000 1.063 210 M CA 1.250 56.582 55.300 0.053 0.000 1.114 210 M CB -0.465 32.162 32.600 0.045 0.000 1.387 210 M HN 0.287 nan 8.290 nan 0.000 0.420 211 R N 1.118 121.669 120.500 0.086 0.000 2.075 211 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 211 R C 2.270 178.641 176.300 0.118 0.000 1.126 211 R CA 1.445 57.611 56.100 0.110 0.000 0.963 211 R CB -0.225 30.143 30.300 0.113 0.000 0.858 211 R HN 0.344 nan 8.270 nan 0.000 0.435 212 A N 1.496 124.385 122.820 0.113 0.000 1.883 212 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 212 A C 2.174 179.847 177.584 0.148 0.000 1.186 212 A CA 1.613 53.733 52.037 0.139 0.000 0.624 212 A CB -0.621 18.481 19.000 0.170 0.000 0.822 212 A HN 0.372 nan 8.150 nan 0.000 0.444 213 I N -0.933 119.715 120.570 0.131 0.000 2.264 213 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 213 I C 2.464 178.688 176.117 0.180 0.000 1.111 213 I CA 1.356 62.737 61.300 0.135 0.000 1.382 213 I CB -0.296 37.757 38.000 0.087 0.000 1.060 213 I HN 0.426 nan 8.210 nan 0.000 0.418 214 L N 0.448 121.775 121.223 0.173 0.000 2.005 214 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 214 L C 2.426 179.477 176.870 0.302 0.000 1.072 214 L CA 1.758 56.746 54.840 0.247 0.000 0.744 214 L CB -0.494 41.678 42.059 0.188 0.000 0.895 214 L HN -0.051 nan 8.230 nan 0.000 0.433 215 V N 0.022 120.050 119.914 0.189 0.000 2.392 215 V HA -0.330 3.789 4.120 -0.000 0.000 0.249 215 V C 2.310 178.471 176.094 0.111 0.000 1.059 215 V CA 2.071 64.445 62.300 0.123 0.000 1.051 215 V CB -0.898 30.967 31.823 0.070 0.000 0.658 215 V HN 0.583 nan 8.190 nan 0.000 0.455 216 D N -1.231 119.256 120.400 0.145 0.000 2.117 216 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 216 D C 1.871 178.278 176.300 0.179 0.000 0.987 216 D CA 1.441 55.524 54.000 0.138 0.000 0.829 216 D CB -0.224 40.670 40.800 0.157 0.000 0.961 216 D HN 0.583 nan 8.370 nan 0.000 0.460 217 W N 0.777 122.114 121.300 0.061 0.000 2.374 217 W HA -0.060 4.600 4.660 -0.000 0.000 0.288 217 W C 1.511 178.069 176.519 0.066 0.000 1.218 217 W CA 1.033 58.418 57.345 0.067 0.000 1.245 217 W CB -0.305 29.197 29.460 0.070 0.000 1.126 217 W HN 0.029 nan 8.180 nan 0.000 0.545 218 L N -0.265 120.900 121.223 -0.098 0.000 2.056 218 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 218 L C 2.400 179.142 176.870 -0.213 0.000 1.078 218 L CA 1.205 55.864 54.840 -0.302 0.000 0.749 218 L CB -1.283 40.721 42.059 -0.092 0.000 0.901 218 L HN -0.170 nan 8.230 nan 0.000 0.433 219 V N -0.060 119.801 119.914 -0.088 0.000 2.282 219 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 219 V C 2.421 178.486 176.094 -0.049 0.000 1.057 219 V CA 1.959 64.233 62.300 -0.043 0.000 1.032 219 V CB -0.511 31.319 31.823 0.012 0.000 0.645 219 V HN 0.463 nan 8.190 nan 0.000 0.447 220 E N -0.275 119.887 120.200 -0.065 0.000 2.038 220 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 220 E C 2.280 178.811 176.600 -0.115 0.000 1.000 220 E CA 1.748 58.114 56.400 -0.058 0.000 0.803 220 E CB -0.259 29.429 29.700 -0.020 0.000 0.750 220 E HN 0.441 nan 8.360 nan 0.000 0.448 221 V N 0.768 120.498 119.914 -0.308 0.000 2.324 221 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 221 V C 2.332 178.362 176.094 -0.107 0.000 1.060 221 V CA 2.083 64.199 62.300 -0.307 0.000 1.042 221 V CB -1.092 30.327 31.823 -0.673 0.000 0.650 221 V HN 0.461 nan 8.190 nan 0.000 0.450 222 G N -0.723 108.015 108.800 -0.104 0.000 2.446 222 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 222 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 222 G C 1.515 176.435 174.900 0.035 0.000 1.168 222 G CA 0.820 45.911 45.100 -0.014 0.000 0.771 222 G HN 0.476 nan 8.290 nan 0.000 0.551 223 E N 0.342 120.554 120.200 0.021 0.000 2.028 223 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 223 E C 2.415 179.029 176.600 0.023 0.000 0.988 223 E CA 1.169 57.586 56.400 0.028 0.000 0.799 223 E CB -0.329 29.386 29.700 0.024 0.000 0.755 223 E HN 0.437 nan 8.360 nan 0.000 0.447 224 E N -0.042 120.180 120.200 0.037 0.000 2.085 224 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 224 E C 0.960 177.517 176.600 -0.072 0.000 0.994 224 E CA 1.152 57.557 56.400 0.009 0.000 0.801 224 E CB -0.224 29.526 29.700 0.083 0.000 0.743 224 E HN 0.271 nan 8.360 nan 0.000 0.453 225 Y N 0.550 120.796 120.300 -0.090 0.000 2.571 225 Y HA 0.232 4.782 4.550 -0.000 0.000 0.275 225 Y C -0.054 175.820 175.900 -0.045 0.000 1.179 225 Y CA -0.237 57.810 58.100 -0.089 0.000 1.242 225 Y CB 0.422 38.782 38.460 -0.168 0.000 1.126 225 Y HN -0.176 nan 8.280 nan 0.000 0.524 226 K N 0.211 120.650 120.400 0.064 0.000 3.177 226 K HA -0.221 4.099 4.320 -0.000 0.000 0.266 226 K C -0.543 176.101 176.600 0.074 0.000 0.937 226 K CA 0.570 56.885 56.287 0.046 0.000 0.702 226 K CB -2.184 30.326 32.500 0.016 0.000 1.365 226 K HN 0.474 nan 8.250 nan 0.000 0.466 227 L N 0.861 122.138 121.223 0.089 0.000 2.421 227 L HA 0.152 4.492 4.340 -0.000 0.000 0.263 227 L C 1.389 178.312 176.870 0.089 0.000 1.122 227 L CA -0.754 54.143 54.840 0.094 0.000 0.804 227 L CB 0.489 42.605 42.059 0.095 0.000 1.150 227 L HN 0.074 nan 8.230 nan 0.000 0.457 228 Q N 1.120 120.977 119.800 0.094 0.000 2.432 228 Q HA 0.006 4.346 4.340 -0.000 0.000 0.264 228 Q C 0.475 176.551 176.000 0.125 0.000 1.035 228 Q CA -0.028 55.838 55.803 0.106 0.000 0.908 228 Q CB 0.398 29.195 28.738 0.099 0.000 1.280 228 Q HN 0.475 nan 8.270 nan 0.000 0.455 229 N N 1.533 120.331 118.700 0.164 0.000 2.289 229 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 229 N C 1.406 177.075 175.510 0.265 0.000 1.016 229 N CA 0.836 54.012 53.050 0.209 0.000 0.872 229 N CB 0.100 38.752 38.487 0.275 0.000 0.973 229 N HN 0.538 nan 8.380 nan 0.000 0.433 230 E N 0.614 120.934 120.200 0.199 0.000 2.077 230 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 230 E C 1.520 178.201 176.600 0.134 0.000 0.989 230 E CA 1.389 57.887 56.400 0.165 0.000 0.800 230 E CB -0.460 29.309 29.700 0.115 0.000 0.746 230 E HN 0.223 nan 8.360 nan 0.000 0.452 231 T N 1.115 115.736 114.554 0.111 0.000 2.684 231 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 231 T C 1.765 176.470 174.700 0.009 0.000 1.036 231 T CA 1.339 63.482 62.100 0.072 0.000 1.148 231 T CB -0.463 68.461 68.868 0.093 0.000 0.863 231 T HN 0.197 nan 8.240 nan 0.000 0.436 232 L N 0.633 121.866 121.223 0.017 0.000 1.989 232 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 232 L C 2.240 179.046 176.870 -0.106 0.000 1.071 232 L CA 2.033 56.838 54.840 -0.058 0.000 0.749 232 L CB -0.762 41.250 42.059 -0.079 0.000 0.890 232 L HN 0.317 nan 8.230 nan 0.000 0.431 233 H N -0.929 118.107 119.070 -0.057 0.000 2.352 233 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 233 H C 2.203 177.428 175.328 -0.172 0.000 1.097 233 H CA 2.327 58.327 56.048 -0.079 0.000 1.311 233 H CB -0.197 29.540 29.762 -0.041 0.000 1.377 233 H HN 0.317 nan 8.280 nan 0.000 0.504 234 L N -0.441 120.706 121.223 -0.126 0.000 2.056 234 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 234 L C 2.742 179.058 176.870 -0.922 0.000 1.078 234 L CA 0.748 55.301 54.840 -0.477 0.000 0.749 234 L CB -0.453 41.348 42.059 -0.430 0.000 0.901 234 L HN 0.354 nan 8.230 nan 0.000 0.433 235 A N -0.246 122.240 122.820 -0.557 0.000 1.883 235 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 235 A C 2.311 179.741 177.584 -0.258 0.000 1.186 235 A CA 2.043 53.834 52.037 -0.410 0.000 0.624 235 A CB -0.897 18.006 19.000 -0.162 0.000 0.822 235 A HN 0.208 nan 8.150 nan 0.000 0.444 236 V N 1.418 121.227 119.914 -0.176 0.000 2.343 236 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 236 V C 2.559 178.635 176.094 -0.031 0.000 1.051 236 V CA 2.093 64.356 62.300 -0.062 0.000 1.036 236 V CB -1.031 30.765 31.823 -0.045 0.000 0.654 236 V HN 0.806 nan 8.190 nan 0.000 0.451 237 N N -0.066 118.578 118.700 -0.094 0.000 2.104 237 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 237 N C 1.963 177.547 175.510 0.123 0.000 1.024 237 N CA 1.941 54.989 53.050 -0.004 0.000 0.853 237 N CB -0.213 38.256 38.487 -0.029 0.000 1.008 237 N HN 0.489 nan 8.380 nan 0.000 0.424 238 Y N 1.513 121.796 120.300 -0.027 0.000 2.114 238 Y HA -0.075 4.475 4.550 -0.000 0.000 0.284 238 Y C 2.654 178.553 175.900 -0.002 0.000 1.143 238 Y CA 0.354 58.432 58.100 -0.037 0.000 1.135 238 Y CB -1.106 37.307 38.460 -0.079 0.000 0.980 238 Y HN 0.009 nan 8.280 nan 0.000 0.499 239 I N 0.250 120.907 120.570 0.147 0.000 2.087 239 I HA -0.363 3.807 4.170 -0.000 0.000 0.240 239 I C 2.161 178.334 176.117 0.095 0.000 1.054 239 I CA 1.915 63.276 61.300 0.101 0.000 1.311 239 I CB -0.470 37.578 38.000 0.079 0.000 1.024 239 I HN 0.138 nan 8.210 nan 0.000 0.402 240 D N 0.451 120.895 120.400 0.073 0.000 2.123 240 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 240 D C 2.388 178.574 176.300 -0.191 0.000 0.992 240 D CA 1.293 55.286 54.000 -0.013 0.000 0.833 240 D CB -0.237 40.636 40.800 0.121 0.000 0.954 240 D HN 0.313 nan 8.370 nan 0.000 0.455 241 R N -0.629 119.847 120.500 -0.040 0.000 2.092 241 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 241 R C 2.268 178.517 176.300 -0.085 0.000 1.119 241 R CA 0.559 56.622 56.100 -0.062 0.000 0.970 241 R CB -0.378 29.930 30.300 0.014 0.000 0.864 241 R HN 0.152 nan 8.270 nan 0.000 0.440 242 F N 1.390 121.253 119.950 -0.146 0.000 2.075 242 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 242 F C 1.731 177.416 175.800 -0.190 0.000 1.113 242 F CA 1.496 59.411 58.000 -0.142 0.000 1.218 242 F CB -0.098 38.845 39.000 -0.095 0.000 0.984 242 F HN -0.104 nan 8.300 nan 0.000 0.472 243 L N -0.678 120.507 121.223 -0.063 0.000 2.549 243 L HA -0.133 4.207 4.340 -0.000 0.000 0.229 243 L C 2.153 178.705 176.870 -0.530 0.000 1.158 243 L CA 0.551 55.257 54.840 -0.222 0.000 0.842 243 L CB -0.790 41.204 42.059 -0.108 0.000 0.952 243 L HN 0.092 nan 8.230 nan 0.000 0.452 244 S N -0.455 114.892 115.700 -0.589 0.000 2.436 244 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 244 S C 1.865 176.331 174.600 -0.223 0.000 1.014 244 S CA 1.350 59.300 58.200 -0.416 0.000 0.950 244 S CB 0.081 63.100 63.200 -0.302 0.000 0.784 244 S HN 0.636 nan 8.310 nan 0.000 0.504 245 S N -0.706 114.830 115.700 -0.272 0.000 2.733 245 S HA 0.424 4.894 4.470 -0.000 0.000 0.247 245 S C 0.112 174.535 174.600 -0.294 0.000 1.043 245 S CA -0.494 57.561 58.200 -0.242 0.000 1.066 245 S CB 0.288 63.349 63.200 -0.232 0.000 1.045 245 S HN 0.112 nan 8.310 nan 0.000 0.586 246 M N 2.363 121.744 119.600 -0.365 0.000 2.204 246 M HA 0.532 5.012 4.480 -0.000 0.000 0.293 246 M C -0.275 175.946 176.300 -0.133 0.000 0.994 246 M CA -0.385 54.715 55.300 -0.334 0.000 0.925 246 M CB 1.044 33.227 32.600 -0.695 0.000 1.577 246 M HN 0.253 nan 8.290 nan 0.000 0.439 247 S N 3.167 118.830 115.700 -0.061 0.000 2.498 247 S HA 0.513 4.983 4.470 -0.000 0.000 0.281 247 S C 0.040 174.665 174.600 0.041 0.000 1.265 247 S CA -0.258 57.946 58.200 0.006 0.000 1.071 247 S CB 0.123 63.326 63.200 0.005 0.000 0.894 247 S HN 0.495 nan 8.310 nan 0.000 0.491 248 V N 5.320 125.282 119.914 0.080 0.000 2.487 248 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 248 V C 0.136 176.279 176.094 0.082 0.000 1.028 248 V CA -0.700 61.663 62.300 0.105 0.000 0.860 248 V CB 1.469 33.389 31.823 0.162 0.000 0.991 248 V HN 0.874 nan 8.190 nan 0.000 0.427 249 L N 4.724 125.988 121.223 0.067 0.000 2.464 249 L HA 0.352 4.692 4.340 -0.000 0.000 0.264 249 L C 2.011 178.917 176.870 0.060 0.000 1.199 249 L CA -0.261 54.613 54.840 0.056 0.000 0.818 249 L CB 0.611 42.699 42.059 0.048 0.000 1.102 249 L HN 0.810 nan 8.230 nan 0.000 0.473 250 R N 1.234 121.764 120.500 0.050 0.000 2.120 250 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 250 R C 1.603 177.933 176.300 0.051 0.000 1.123 250 R CA 1.432 57.560 56.100 0.047 0.000 0.975 250 R CB -0.801 29.519 30.300 0.033 0.000 0.866 250 R HN 0.821 nan 8.270 nan 0.000 0.446 251 G N 1.128 109.960 108.800 0.054 0.000 2.509 251 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 251 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 251 G C 1.140 176.127 174.900 0.145 0.000 1.124 251 G CA 0.281 45.424 45.100 0.072 0.000 0.776 251 G HN 0.204 nan 8.290 nan 0.000 0.547 252 K N -0.346 120.123 120.400 0.115 0.000 2.374 252 K HA 0.269 4.589 4.320 -0.000 0.000 0.202 252 K C 1.802 178.421 176.600 0.031 0.000 1.040 252 K CA -0.450 55.891 56.287 0.091 0.000 1.085 252 K CB 0.308 32.836 32.500 0.048 0.000 0.873 252 K HN 0.275 nan 8.250 nan 0.000 0.539 253 L N 2.134 123.393 121.223 0.061 0.000 2.012 253 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 253 L C 2.491 179.376 176.870 0.025 0.000 1.073 253 L CA 2.006 56.874 54.840 0.047 0.000 0.748 253 L CB -0.416 41.681 42.059 0.064 0.000 0.891 253 L HN 0.223 nan 8.230 nan 0.000 0.431 254 Q N -1.261 118.572 119.800 0.056 0.000 2.135 254 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 254 Q C 2.208 178.210 176.000 0.003 0.000 0.981 254 Q CA 1.975 57.809 55.803 0.052 0.000 0.856 254 Q CB -0.283 28.485 28.738 0.051 0.000 0.902 254 Q HN 0.504 nan 8.270 nan 0.000 0.425 255 L N -0.378 120.674 121.223 -0.286 0.000 2.083 255 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 255 L C 2.047 178.714 176.870 -0.339 0.000 1.083 255 L CA 1.342 55.783 54.840 -0.666 0.000 0.752 255 L CB -0.494 40.963 42.059 -1.003 0.000 0.899 255 L HN 0.106 nan 8.230 nan 0.000 0.433 256 V N -0.190 119.571 119.914 -0.255 0.000 2.261 256 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 256 V C 2.607 178.593 176.094 -0.180 0.000 1.047 256 V CA 1.825 63.941 62.300 -0.307 0.000 1.015 256 V CB -1.654 30.000 31.823 -0.281 0.000 0.642 256 V HN 0.598 nan 8.190 nan 0.000 0.446 257 G N -0.163 108.623 108.800 -0.024 0.000 2.514 257 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 257 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 257 G C 1.688 176.657 174.900 0.116 0.000 1.198 257 G CA 1.790 46.954 45.100 0.107 0.000 0.780 257 G HN 0.470 nan 8.290 nan 0.000 0.565 258 T N 1.836 116.501 114.554 0.184 0.000 2.635 258 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 258 T C 2.773 177.396 174.700 -0.128 0.000 1.040 258 T CA 2.048 64.243 62.100 0.158 0.000 1.156 258 T CB -0.552 68.446 68.868 0.216 0.000 0.863 258 T HN 0.420 nan 8.240 nan 0.000 0.430 259 A N 1.260 123.974 122.820 -0.176 0.000 1.930 259 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 259 A C 2.637 180.091 177.584 -0.216 0.000 1.175 259 A CA 1.752 53.641 52.037 -0.247 0.000 0.627 259 A CB -1.019 17.830 19.000 -0.252 0.000 0.815 259 A HN 0.529 nan 8.150 nan 0.000 0.443 260 A N -1.134 121.601 122.820 -0.142 0.000 1.930 260 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 260 A C 2.141 179.721 177.584 -0.007 0.000 1.175 260 A CA 2.049 54.084 52.037 -0.004 0.000 0.627 260 A CB -0.427 18.586 19.000 0.020 0.000 0.815 260 A HN 0.500 nan 8.150 nan 0.000 0.443 261 M N -0.835 118.709 119.600 -0.093 0.000 2.175 261 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 261 M C 1.824 177.963 176.300 -0.269 0.000 1.063 261 M CA 1.302 56.547 55.300 -0.091 0.000 1.119 261 M CB -0.450 32.174 32.600 0.041 0.000 1.377 261 M HN 0.384 nan 8.290 nan 0.000 0.415 262 L N -0.563 120.259 121.223 -0.668 0.000 2.093 262 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 262 L C 1.876 178.581 176.870 -0.276 0.000 1.085 262 L CA 1.735 56.055 54.840 -0.867 0.000 0.755 262 L CB -0.550 40.923 42.059 -0.976 0.000 0.904 262 L HN 0.364 nan 8.230 nan 0.000 0.435 263 L N -0.594 120.550 121.223 -0.131 0.000 2.023 263 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 263 L C 2.738 179.729 176.870 0.200 0.000 1.073 263 L CA 1.177 56.034 54.840 0.028 0.000 0.745 263 L CB -0.929 41.125 42.059 -0.009 0.000 0.900 263 L HN 0.345 nan 8.230 nan 0.000 0.435 264 A N -0.698 122.275 122.820 0.255 0.000 1.917 264 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 264 A C 2.502 180.201 177.584 0.192 0.000 1.182 264 A CA 2.411 54.566 52.037 0.197 0.000 0.633 264 A CB -0.818 18.162 19.000 -0.034 0.000 0.819 264 A HN 0.388 nan 8.150 nan 0.000 0.448 265 S N -0.688 115.091 115.700 0.131 0.000 2.368 265 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 265 S C 1.977 176.668 174.600 0.152 0.000 1.030 265 S CA 1.702 59.997 58.200 0.157 0.000 0.999 265 S CB -0.224 63.103 63.200 0.211 0.000 0.844 265 S HN 0.643 nan 8.310 nan 0.000 0.459 266 K N -0.341 120.140 120.400 0.136 0.000 2.155 266 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 266 K C 1.781 178.473 176.600 0.152 0.000 1.052 266 K CA 0.982 57.344 56.287 0.125 0.000 0.948 266 K CB -0.184 32.373 32.500 0.096 0.000 0.728 266 K HN 0.355 nan 8.250 nan 0.000 0.448 267 F N 1.522 121.517 119.950 0.074 0.000 2.187 267 F HA -0.129 4.398 4.527 -0.000 0.000 0.295 267 F C 2.258 178.095 175.800 0.060 0.000 1.091 267 F CA 1.388 59.435 58.000 0.080 0.000 1.308 267 F CB 0.285 39.363 39.000 0.129 0.000 1.030 267 F HN -0.082 nan 8.300 nan 0.000 0.487 268 E N 0.100 120.433 120.200 0.221 0.000 2.132 268 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 268 E C 0.323 176.943 176.600 0.033 0.000 0.951 268 E CA 0.227 56.706 56.400 0.132 0.000 0.843 268 E CB -0.156 29.680 29.700 0.227 0.000 0.807 268 E HN 0.126 nan 8.360 nan 0.000 0.467 269 E N 0.953 121.189 120.200 0.059 0.000 2.384 269 E HA 0.009 4.359 4.350 -0.000 0.000 0.266 269 E C 1.394 177.964 176.600 -0.050 0.000 1.012 269 E CA 0.071 56.488 56.400 0.028 0.000 0.901 269 E CB 0.807 30.560 29.700 0.088 0.000 0.967 269 E HN 0.280 nan 8.360 nan 0.000 0.435 270 I N 1.569 122.050 120.570 -0.148 0.000 2.127 270 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 270 I C 0.321 176.183 176.117 -0.424 0.000 1.075 270 I CA 1.445 62.527 61.300 -0.363 0.000 1.334 270 I CB -0.124 37.541 38.000 -0.558 0.000 1.040 270 I HN 0.370 nan 8.210 nan 0.000 0.405 271 Y N 1.807 122.132 120.300 0.041 0.000 2.388 271 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 271 Y C -2.253 173.692 175.900 0.076 0.000 0.963 271 Y CA -3.809 54.321 58.100 0.051 0.000 1.240 271 Y CB -0.181 38.306 38.460 0.045 0.000 1.118 271 Y HN -0.030 nan 8.280 nan 0.000 0.484 272 P HA 0.253 nan 4.420 nan 0.000 0.278 272 P C -2.598 174.837 177.300 0.225 0.000 1.238 272 P CA -1.565 61.654 63.100 0.199 0.000 0.794 272 P CB 0.783 32.581 31.700 0.164 0.000 0.955 273 P HA 0.092 nan 4.420 nan 0.000 0.267 273 P C 0.062 177.520 177.300 0.264 0.000 1.200 273 P CA 0.283 63.529 63.100 0.243 0.000 0.772 273 P CB 0.371 32.161 31.700 0.150 0.000 0.855 274 E N 0.309 120.625 120.200 0.193 0.000 2.408 274 E HA 0.007 4.357 4.350 -0.000 0.000 0.259 274 E C 1.143 177.859 176.600 0.193 0.000 1.110 274 E CA -0.510 55.983 56.400 0.156 0.000 0.929 274 E CB 0.465 30.228 29.700 0.105 0.000 0.971 274 E HN 0.109 nan 8.360 nan 0.000 0.438 275 V N 2.082 122.073 119.914 0.128 0.000 2.407 275 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 275 V C 2.048 178.158 176.094 0.027 0.000 1.055 275 V CA 2.256 64.620 62.300 0.107 0.000 1.049 275 V CB -0.772 31.072 31.823 0.035 0.000 0.662 275 V HN 0.840 nan 8.190 nan 0.000 0.455 276 A N -0.277 122.507 122.820 -0.060 0.000 1.986 276 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 276 A C 2.163 179.339 177.584 -0.681 0.000 1.171 276 A CA 2.015 53.884 52.037 -0.280 0.000 0.640 276 A CB -0.427 18.480 19.000 -0.155 0.000 0.811 276 A HN 0.659 nan 8.150 nan 0.000 0.451 277 E N -1.871 118.157 120.200 -0.286 0.000 2.299 277 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 277 E C 1.295 177.779 176.600 -0.193 0.000 0.998 277 E CA 0.448 56.766 56.400 -0.136 0.000 0.851 277 E CB -0.122 29.697 29.700 0.198 0.000 0.795 277 E HN 0.728 nan 8.360 nan 0.000 0.492 278 F N 0.127 119.970 119.950 -0.178 0.000 2.416 278 F HA -0.100 4.427 4.527 -0.000 0.000 0.296 278 F C 2.158 177.931 175.800 -0.045 0.000 1.099 278 F CA 0.431 58.345 58.000 -0.143 0.000 1.427 278 F CB 0.026 38.954 39.000 -0.119 0.000 1.079 278 F HN -0.146 nan 8.300 nan 0.000 0.536 279 V N -0.820 119.112 119.914 0.031 0.000 2.407 279 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 279 V C 2.043 178.215 176.094 0.129 0.000 1.055 279 V CA 1.678 64.002 62.300 0.040 0.000 1.049 279 V CB -0.856 30.921 31.823 -0.076 0.000 0.662 279 V HN 0.263 nan 8.190 nan 0.000 0.455 280 Y N 0.686 121.083 120.300 0.162 0.000 2.181 280 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 280 Y C 2.345 178.352 175.900 0.179 0.000 1.146 280 Y CA 1.231 59.420 58.100 0.148 0.000 1.164 280 Y CB -1.064 37.483 38.460 0.146 0.000 0.982 280 Y HN 0.378 nan 8.280 nan 0.000 0.515 281 I N -1.467 119.318 120.570 0.358 0.000 3.176 281 I HA -0.071 4.099 4.170 -0.000 0.000 0.275 281 I C 1.705 178.120 176.117 0.496 0.000 1.298 281 I CA 1.528 63.062 61.300 0.391 0.000 1.445 281 I CB -0.849 37.315 38.000 0.273 0.000 1.075 281 I HN 0.194 nan 8.210 nan 0.000 0.482 282 T N -1.878 112.901 114.554 0.375 0.000 3.148 282 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 282 T C 0.934 175.679 174.700 0.075 0.000 1.134 282 T CA 0.606 62.836 62.100 0.217 0.000 1.051 282 T CB -1.281 67.741 68.868 0.257 0.000 0.959 282 T HN 0.680 nan 8.240 nan 0.000 0.525 283 D N -0.402 120.086 120.400 0.146 0.000 2.697 283 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 283 D C 0.514 176.843 176.300 0.048 0.000 1.152 283 D CA 1.567 55.624 54.000 0.094 0.000 0.666 283 D CB -2.743 38.089 40.800 0.052 0.000 1.037 283 D HN 1.787 nan 8.370 nan 0.000 0.423 284 D N -2.923 117.531 120.400 0.090 0.000 3.059 284 D HA -0.205 4.435 4.640 -0.000 0.000 0.220 284 D C 1.636 177.917 176.300 -0.031 0.000 1.169 284 D CA 2.497 56.535 54.000 0.062 0.000 0.902 284 D CB -2.577 38.260 40.800 0.062 0.000 1.116 284 D HN 1.429 nan 8.370 nan 0.000 0.417 285 T N -1.892 112.579 114.554 -0.138 0.000 2.821 285 T HA 0.259 4.609 4.350 -0.000 0.000 0.267 285 T C 0.620 175.036 174.700 -0.473 0.000 1.046 285 T CA 1.700 63.565 62.100 -0.393 0.000 1.139 285 T CB -0.095 68.376 68.868 -0.662 0.000 0.871 285 T HN 0.762 nan 8.240 nan 0.000 0.454 286 Y N 1.169 121.487 120.300 0.030 0.000 2.446 286 Y HA 0.451 5.001 4.550 -0.000 0.000 0.345 286 Y C 0.752 176.673 175.900 0.034 0.000 0.984 286 Y CA -1.930 56.185 58.100 0.026 0.000 1.058 286 Y CB 0.789 39.261 38.460 0.021 0.000 1.220 286 Y HN -0.060 nan 8.280 nan 0.000 0.455 287 T N -1.692 112.976 114.554 0.189 0.000 2.828 287 T HA 0.147 4.497 4.350 -0.000 0.000 0.290 287 T C 1.242 175.999 174.700 0.094 0.000 1.019 287 T CA -0.789 61.380 62.100 0.114 0.000 1.031 287 T CB 1.119 70.035 68.868 0.081 0.000 1.001 287 T HN 0.791 nan 8.240 nan 0.000 0.531 288 K N 0.574 121.010 120.400 0.060 0.000 2.063 288 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 288 K C 2.253 178.866 176.600 0.022 0.000 1.048 288 K CA 1.587 57.893 56.287 0.033 0.000 0.928 288 K CB -0.242 32.270 32.500 0.020 0.000 0.713 288 K HN 0.710 nan 8.250 nan 0.000 0.442 289 K N 0.727 121.143 120.400 0.025 0.000 2.032 289 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 289 K C 2.205 178.807 176.600 0.004 0.000 1.048 289 K CA 1.839 58.133 56.287 0.013 0.000 0.927 289 K CB -0.030 32.480 32.500 0.016 0.000 0.712 289 K HN 0.251 nan 8.250 nan 0.000 0.441 290 Q N -0.072 119.739 119.800 0.020 0.000 2.061 290 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 290 Q C 2.106 178.070 176.000 -0.060 0.000 0.984 290 Q CA 1.861 57.662 55.803 -0.003 0.000 0.846 290 Q CB -0.032 28.735 28.738 0.047 0.000 0.902 290 Q HN 0.171 nan 8.270 nan 0.000 0.421 291 V N 0.976 120.861 119.914 -0.048 0.000 2.407 291 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 291 V C 2.165 178.209 176.094 -0.084 0.000 1.055 291 V CA 1.430 63.678 62.300 -0.088 0.000 1.049 291 V CB -0.480 31.320 31.823 -0.038 0.000 0.662 291 V HN 0.354 nan 8.190 nan 0.000 0.455 292 L N -0.599 120.596 121.223 -0.046 0.000 2.027 292 L HA -0.150 4.189 4.340 -0.000 0.000 0.206 292 L C 2.809 179.667 176.870 -0.020 0.000 1.074 292 L CA 1.657 56.478 54.840 -0.032 0.000 0.745 292 L CB -0.582 41.468 42.059 -0.015 0.000 0.898 292 L HN 0.228 nan 8.230 nan 0.000 0.433 293 R N -0.732 119.753 120.500 -0.025 0.000 2.096 293 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 293 R C 2.182 178.476 176.300 -0.009 0.000 1.127 293 R CA 1.461 57.555 56.100 -0.010 0.000 0.968 293 R CB -0.331 29.958 30.300 -0.019 0.000 0.861 293 R HN 0.214 nan 8.270 nan 0.000 0.440 294 M N 1.171 120.729 119.600 -0.069 0.000 2.229 294 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 294 M C 1.913 178.126 176.300 -0.145 0.000 1.063 294 M CA 1.621 56.845 55.300 -0.126 0.000 1.114 294 M CB -0.164 32.310 32.600 -0.211 0.000 1.387 294 M HN 0.055 nan 8.290 nan 0.000 0.420 295 E N -1.424 118.704 120.200 -0.119 0.000 2.051 295 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 295 E C 1.988 178.519 176.600 -0.115 0.000 0.991 295 E CA 1.641 57.960 56.400 -0.135 0.000 0.799 295 E CB -0.282 29.355 29.700 -0.106 0.000 0.748 295 E HN 0.728 nan 8.360 nan 0.000 0.449 296 H N -0.093 118.904 119.070 -0.120 0.000 2.353 296 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 296 H C 2.045 177.308 175.328 -0.107 0.000 1.090 296 H CA 1.706 57.692 56.048 -0.104 0.000 1.327 296 H CB -0.057 29.676 29.762 -0.047 0.000 1.383 296 H HN 0.182 nan 8.280 nan 0.000 0.508 297 L N -0.365 120.874 121.223 0.027 0.000 2.093 297 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 297 L C 2.135 179.036 176.870 0.051 0.000 1.085 297 L CA 1.084 55.951 54.840 0.045 0.000 0.755 297 L CB -0.426 41.699 42.059 0.111 0.000 0.904 297 L HN 0.186 nan 8.230 nan 0.000 0.435 298 V N -0.428 119.462 119.914 -0.040 0.000 2.343 298 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 298 V C 2.526 178.508 176.094 -0.186 0.000 1.051 298 V CA 1.902 64.170 62.300 -0.053 0.000 1.036 298 V CB -0.540 31.096 31.823 -0.311 0.000 0.654 298 V HN 0.416 nan 8.190 nan 0.000 0.451 299 L N -0.210 120.785 121.223 -0.379 0.000 2.046 299 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 299 L C 2.613 179.110 176.870 -0.621 0.000 1.077 299 L CA 2.022 56.448 54.840 -0.690 0.000 0.747 299 L CB -0.541 40.907 42.059 -1.019 0.000 0.896 299 L HN 0.325 nan 8.230 nan 0.000 0.432 300 K N -0.045 120.105 120.400 -0.416 0.000 2.002 300 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 300 K C 1.950 178.463 176.600 -0.144 0.000 1.048 300 K CA 1.654 57.803 56.287 -0.229 0.000 0.930 300 K CB -0.060 32.363 32.500 -0.128 0.000 0.714 300 K HN 0.064 nan 8.250 nan 0.000 0.438 301 V N 1.528 121.383 119.914 -0.100 0.000 2.594 301 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 301 V C 1.901 177.929 176.094 -0.109 0.000 1.069 301 V CA 1.343 63.579 62.300 -0.108 0.000 1.082 301 V CB -0.247 31.481 31.823 -0.159 0.000 0.680 301 V HN 0.340 nan 8.190 nan 0.000 0.469 302 L N 0.423 121.570 121.223 -0.127 0.000 2.628 302 L HA 0.106 4.446 4.340 -0.000 0.000 0.229 302 L C 1.322 178.111 176.870 -0.135 0.000 1.137 302 L CA 0.653 55.404 54.840 -0.148 0.000 0.909 302 L CB -0.743 41.177 42.059 -0.231 0.000 1.137 302 L HN 0.615 nan 8.230 nan 0.000 0.470 303 T N -3.445 111.040 114.554 -0.115 0.000 3.799 303 T HA -0.336 4.014 4.350 -0.000 0.000 0.358 303 T C 0.496 175.266 174.700 0.118 0.000 0.759 303 T CA 0.817 62.917 62.100 0.001 0.000 1.869 303 T CB -2.652 66.227 68.868 0.019 0.000 1.837 303 T HN 0.390 nan 8.240 nan 0.000 0.762 304 F N -0.971 118.909 119.950 -0.116 0.000 2.935 304 F HA -0.188 4.339 4.527 -0.000 0.000 0.317 304 F C 0.724 176.461 175.800 -0.105 0.000 0.699 304 F CA 1.354 59.286 58.000 -0.112 0.000 1.127 304 F CB -1.356 37.600 39.000 -0.072 0.000 1.491 304 F HN 0.518 nan 8.300 nan 0.000 0.337 305 D N 2.121 122.524 120.400 0.006 0.000 2.483 305 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 305 D C 1.110 177.332 176.300 -0.129 0.000 1.173 305 D CA 0.018 54.005 54.000 -0.021 0.000 0.964 305 D CB 0.420 41.213 40.800 -0.011 0.000 1.046 305 D HN 0.355 nan 8.370 nan 0.000 0.517 306 L N 0.623 121.747 121.223 -0.165 0.000 2.638 306 L HA 0.170 4.510 4.340 -0.000 0.000 0.232 306 L C 1.551 178.145 176.870 -0.460 0.000 1.099 306 L CA 0.072 54.696 54.840 -0.361 0.000 0.883 306 L CB 0.370 42.176 42.059 -0.421 0.000 1.136 306 L HN 0.173 nan 8.230 nan 0.000 0.492 307 A N 1.350 123.988 122.820 -0.304 0.000 3.074 307 A HA 0.550 4.870 4.320 -0.000 0.000 0.251 307 A C 0.826 178.355 177.584 -0.092 0.000 1.695 307 A CA -0.114 51.786 52.037 -0.229 0.000 1.343 307 A CB -0.814 18.283 19.000 0.161 0.000 1.078 307 A HN 0.218 nan 8.150 nan 0.000 0.644 308 A N 1.427 124.183 122.820 -0.107 0.000 2.388 308 A HA 0.619 4.939 4.320 -0.000 0.000 0.257 308 A C -2.559 175.003 177.584 -0.036 0.000 1.095 308 A CA -1.447 50.572 52.037 -0.032 0.000 0.791 308 A CB -0.035 18.983 19.000 0.031 0.000 1.029 308 A HN 0.388 nan 8.150 nan 0.000 0.489 309 P HA 0.300 nan 4.420 nan 0.000 0.276 309 P C -0.103 177.216 177.300 0.031 0.000 1.235 309 P CA 0.136 63.218 63.100 -0.031 0.000 0.772 309 P CB 1.009 32.717 31.700 0.014 0.000 0.871 310 T N -1.542 113.006 114.554 -0.009 0.000 2.940 310 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 310 T C 1.169 175.874 174.700 0.009 0.000 1.045 310 T CA -0.778 61.318 62.100 -0.007 0.000 1.018 310 T CB 0.548 69.365 68.868 -0.085 0.000 1.151 310 T HN -0.031 nan 8.240 nan 0.000 0.529 311 V N 1.237 121.109 119.914 -0.070 0.000 2.332 311 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 311 V C 2.775 178.737 176.094 -0.219 0.000 1.055 311 V CA 2.379 64.630 62.300 -0.082 0.000 1.038 311 V CB -1.299 30.488 31.823 -0.059 0.000 0.651 311 V HN 0.987 nan 8.190 nan 0.000 0.450 312 N N 0.053 118.419 118.700 -0.556 0.000 2.166 312 N HA -0.211 4.528 4.740 -0.000 0.000 0.186 312 N C 1.926 177.315 175.510 -0.201 0.000 1.019 312 N CA 1.672 54.479 53.050 -0.406 0.000 0.856 312 N CB -0.176 37.990 38.487 -0.534 0.000 0.993 312 N HN 0.565 nan 8.380 nan 0.000 0.426 313 Q N -1.327 118.351 119.800 -0.204 0.000 2.050 313 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 313 Q C 1.575 177.381 176.000 -0.324 0.000 0.980 313 Q CA 1.411 57.078 55.803 -0.227 0.000 0.840 313 Q CB -0.170 28.403 28.738 -0.274 0.000 0.898 313 Q HN 0.424 nan 8.270 nan 0.000 0.424 314 F N 0.296 120.072 119.950 -0.290 0.000 2.259 314 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 314 F C 1.961 177.295 175.800 -0.777 0.000 1.088 314 F CA 0.822 58.510 58.000 -0.521 0.000 1.358 314 F CB -0.116 38.601 39.000 -0.472 0.000 1.040 314 F HN 0.037 nan 8.300 nan 0.000 0.505 315 L N -0.393 120.623 121.223 -0.346 0.000 1.994 315 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 315 L C 2.684 179.130 176.870 -0.707 0.000 1.071 315 L CA 1.994 56.517 54.840 -0.529 0.000 0.745 315 L CB -1.145 40.699 42.059 -0.360 0.000 0.892 315 L HN 0.255 nan 8.230 nan 0.000 0.431 316 T N -3.525 110.874 114.554 -0.259 0.000 2.803 316 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 316 T C 1.799 176.482 174.700 -0.028 0.000 1.052 316 T CA 0.907 63.028 62.100 0.036 0.000 1.136 316 T CB -0.248 68.678 68.868 0.096 0.000 0.864 316 T HN 0.280 nan 8.240 nan 0.000 0.467 317 Q N 0.047 119.751 119.800 -0.159 0.000 2.079 317 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 317 Q C 2.175 178.148 176.000 -0.045 0.000 0.974 317 Q CA 1.307 57.050 55.803 -0.100 0.000 0.840 317 Q CB -0.441 28.200 28.738 -0.161 0.000 0.898 317 Q HN 0.634 nan 8.270 nan 0.000 0.430 318 Y N -0.400 119.747 120.300 -0.256 0.000 2.242 318 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 318 Y C 2.057 177.631 175.900 -0.543 0.000 1.137 318 Y CA 0.099 57.906 58.100 -0.487 0.000 1.181 318 Y CB -0.772 37.272 38.460 -0.693 0.000 0.989 318 Y HN 0.045 nan 8.280 nan 0.000 0.527 319 F N -0.438 119.387 119.950 -0.209 0.000 2.373 319 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 319 F C 2.001 177.782 175.800 -0.031 0.000 1.080 319 F CA 0.549 58.466 58.000 -0.138 0.000 1.417 319 F CB -1.281 37.714 39.000 -0.008 0.000 1.070 319 F HN 0.031 nan 8.300 nan 0.000 0.546 320 L N -1.099 120.214 121.223 0.151 0.000 2.362 320 L HA -0.179 4.161 4.340 -0.000 0.000 0.219 320 L C 1.525 178.343 176.870 -0.086 0.000 1.134 320 L CA 1.006 55.853 54.840 0.013 0.000 0.807 320 L CB -0.517 41.491 42.059 -0.085 0.000 0.927 320 L HN 0.229 nan 8.230 nan 0.000 0.447 321 H N -0.751 118.302 119.070 -0.027 0.000 2.524 321 H HA 0.236 4.792 4.556 -0.000 0.000 0.299 321 H C 0.119 175.504 175.328 0.096 0.000 1.074 321 H CA -0.189 55.847 56.048 -0.020 0.000 1.115 321 H CB 0.325 30.024 29.762 -0.105 0.000 1.522 321 H HN 0.437 nan 8.280 nan 0.000 0.543 322 Q N 1.694 121.630 119.800 0.228 0.000 2.260 322 Q HA 0.166 4.506 4.340 -0.000 0.000 0.242 322 Q C 0.135 176.204 176.000 0.115 0.000 0.932 322 Q CA -0.354 55.597 55.803 0.247 0.000 0.891 322 Q CB 1.266 30.167 28.738 0.271 0.000 1.222 322 Q HN 0.471 nan 8.270 nan 0.000 0.453 323 Q N 1.037 120.892 119.800 0.092 0.000 3.255 323 Q HA 0.414 4.754 4.340 -0.000 0.000 0.231 323 Q C -2.590 173.428 176.000 0.030 0.000 0.935 323 Q CA -1.547 54.282 55.803 0.044 0.000 0.714 323 Q CB 0.683 29.440 28.738 0.031 0.000 1.345 323 Q HN 0.397 nan 8.270 nan 0.000 0.463 324 P HA 0.538 nan 4.420 nan 0.000 0.310 324 P C -0.618 176.705 177.300 0.038 0.000 1.309 324 P CA -0.656 62.458 63.100 0.024 0.000 0.769 324 P CB 0.515 32.219 31.700 0.007 0.000 1.327 325 A N 0.907 123.744 122.820 0.028 0.000 2.477 325 A HA 0.240 4.560 4.320 -0.000 0.000 0.246 325 A C 0.321 177.899 177.584 -0.011 0.000 1.078 325 A CA -0.077 51.972 52.037 0.021 0.000 0.770 325 A CB -0.702 18.296 19.000 -0.004 0.000 1.011 325 A HN 0.600 nan 8.150 nan 0.000 0.494 326 N N 1.723 120.408 118.700 -0.026 0.000 2.399 326 N HA 0.170 4.910 4.740 -0.000 0.000 0.284 326 N C 0.393 175.833 175.510 -0.117 0.000 1.025 326 N CA -0.542 52.473 53.050 -0.057 0.000 0.885 326 N CB 1.608 40.079 38.487 -0.027 0.000 1.339 326 N HN 0.516 nan 8.380 nan 0.000 0.487 327 C N 2.893 122.094 119.300 -0.165 0.000 2.435 327 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 327 C C 2.367 177.169 174.990 -0.313 0.000 1.321 327 C CA 0.570 59.442 59.018 -0.243 0.000 1.752 327 C CB -0.468 27.087 27.740 -0.308 0.000 1.959 327 C HN 0.733 nan 8.230 nan 0.000 0.500 328 K N 0.472 120.693 120.400 -0.298 0.000 2.103 328 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 328 K C 1.897 178.480 176.600 -0.027 0.000 1.052 328 K CA 0.908 57.101 56.287 -0.158 0.000 0.945 328 K CB -0.177 32.254 32.500 -0.115 0.000 0.722 328 K HN 0.277 nan 8.250 nan 0.000 0.443 329 V N 1.541 121.440 119.914 -0.024 0.000 2.295 329 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 329 V C 1.910 178.074 176.094 0.116 0.000 1.049 329 V CA 1.844 64.178 62.300 0.056 0.000 1.024 329 V CB -0.332 31.532 31.823 0.070 0.000 0.648 329 V HN 0.351 nan 8.190 nan 0.000 0.447 330 E N -0.005 120.146 120.200 -0.082 0.000 2.051 330 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 330 E C 2.417 179.087 176.600 0.116 0.000 0.991 330 E CA 1.600 57.814 56.400 -0.309 0.000 0.799 330 E CB -0.242 29.049 29.700 -0.682 0.000 0.748 330 E HN 0.505 nan 8.360 nan 0.000 0.449 331 S N 0.990 116.788 115.700 0.163 0.000 2.383 331 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 331 S C 1.878 176.645 174.600 0.278 0.000 1.030 331 S CA 0.753 59.155 58.200 0.336 0.000 1.002 331 S CB -0.160 63.288 63.200 0.413 0.000 0.829 331 S HN 0.119 nan 8.310 nan 0.000 0.467 332 L N 1.598 122.939 121.223 0.196 0.000 2.109 332 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 332 L C 2.319 179.272 176.870 0.138 0.000 1.086 332 L CA 1.532 56.464 54.840 0.153 0.000 0.760 332 L CB -1.077 41.047 42.059 0.108 0.000 0.910 332 L HN 0.232 nan 8.230 nan 0.000 0.437 333 A N -0.869 122.097 122.820 0.243 0.000 1.898 333 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 333 A C 2.257 179.956 177.584 0.191 0.000 1.181 333 A CA 1.901 54.105 52.037 0.278 0.000 0.620 333 A CB -0.473 18.881 19.000 0.590 0.000 0.819 333 A HN 0.454 nan 8.150 nan 0.000 0.442 334 M N -1.900 117.862 119.600 0.270 0.000 2.175 334 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 334 M C 2.169 178.404 176.300 -0.108 0.000 1.063 334 M CA 1.396 56.812 55.300 0.193 0.000 1.119 334 M CB -0.635 32.177 32.600 0.353 0.000 1.377 334 M HN 0.582 nan 8.290 nan 0.000 0.415 335 F N 1.676 121.304 119.950 -0.537 0.000 2.075 335 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 335 F C 1.942 177.401 175.800 -0.568 0.000 1.113 335 F CA 1.602 58.965 58.000 -1.062 0.000 1.218 335 F CB -0.574 37.889 39.000 -0.895 0.000 0.984 335 F HN -0.029 nan 8.300 nan 0.000 0.472 336 L N -0.005 120.868 121.223 -0.584 0.000 2.017 336 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 336 L C 2.835 179.423 176.870 -0.470 0.000 1.073 336 L CA 1.400 55.863 54.840 -0.628 0.000 0.745 336 L CB -1.674 40.148 42.059 -0.395 0.000 0.894 336 L HN 0.357 nan 8.230 nan 0.000 0.432 337 G N -0.608 108.028 108.800 -0.274 0.000 2.422 337 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 337 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 337 G C 1.481 176.288 174.900 -0.155 0.000 1.146 337 G CA 0.774 45.774 45.100 -0.167 0.000 0.769 337 G HN 0.392 nan 8.290 nan 0.000 0.547 338 E N -0.235 119.844 120.200 -0.202 0.000 2.106 338 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 338 E C 2.505 178.909 176.600 -0.326 0.000 0.984 338 E CA 0.297 56.557 56.400 -0.235 0.000 0.806 338 E CB -0.175 29.409 29.700 -0.194 0.000 0.750 338 E HN 0.431 nan 8.360 nan 0.000 0.458 339 L N 0.620 121.555 121.223 -0.481 0.000 2.127 339 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 339 L C 2.525 179.170 176.870 -0.375 0.000 1.089 339 L CA 1.366 55.930 54.840 -0.461 0.000 0.757 339 L CB -0.411 41.288 42.059 -0.600 0.000 0.899 339 L HN 0.246 nan 8.230 nan 0.000 0.434 340 S N -0.510 114.901 115.700 -0.483 0.000 2.507 340 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 340 S C 1.790 176.236 174.600 -0.257 0.000 0.988 340 S CA 0.538 58.322 58.200 -0.694 0.000 0.944 340 S CB -0.399 62.217 63.200 -0.973 0.000 0.762 340 S HN 0.416 nan 8.310 nan 0.000 0.526 341 L N 0.464 121.581 121.223 -0.176 0.000 2.156 341 L HA 0.037 4.376 4.340 -0.000 0.000 0.208 341 L C 2.360 179.221 176.870 -0.015 0.000 1.095 341 L CA 0.522 55.314 54.840 -0.080 0.000 0.770 341 L CB -0.485 41.484 42.059 -0.151 0.000 0.914 341 L HN 0.297 nan 8.230 nan 0.000 0.439 342 I N -0.387 120.161 120.570 -0.038 0.000 2.202 342 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 342 I C 0.352 176.528 176.117 0.098 0.000 1.091 342 I CA 1.181 62.489 61.300 0.013 0.000 1.368 342 I CB -0.788 37.166 38.000 -0.078 0.000 1.058 342 I HN 0.190 nan 8.210 nan 0.000 0.410 343 D N 1.695 122.184 120.400 0.147 0.000 2.428 343 D HA 0.349 4.989 4.640 -0.000 0.000 0.221 343 D C 1.246 177.666 176.300 0.201 0.000 1.123 343 D CA 0.015 54.133 54.000 0.198 0.000 0.869 343 D CB 1.639 42.584 40.800 0.243 0.000 1.032 343 D HN 0.054 nan 8.370 nan 0.000 0.506 344 A N 2.579 125.468 122.820 0.116 0.000 1.917 344 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 344 A C 1.098 178.695 177.584 0.021 0.000 1.182 344 A CA 1.174 53.255 52.037 0.073 0.000 0.633 344 A CB -0.057 18.940 19.000 -0.004 0.000 0.819 344 A HN 0.409 nan 8.150 nan 0.000 0.448 345 D N -1.113 119.276 120.400 -0.018 0.000 2.274 345 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 345 D C -1.989 174.231 176.300 -0.134 0.000 1.104 345 D CA -2.028 51.922 54.000 -0.083 0.000 0.840 345 D CB 1.532 42.284 40.800 -0.079 0.000 1.100 345 D HN 0.101 nan 8.370 nan 0.000 0.477 346 P HA 0.050 nan 4.420 nan 0.000 0.267 346 P C 0.611 177.770 177.300 -0.235 0.000 1.289 346 P CA 0.084 63.002 63.100 -0.303 0.000 0.866 346 P CB 0.125 31.638 31.700 -0.310 0.000 1.309 347 Y N 0.181 120.548 120.300 0.112 0.000 2.497 347 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 347 Y C 2.228 178.198 175.900 0.118 0.000 1.137 347 Y CA 0.624 58.848 58.100 0.208 0.000 1.285 347 Y CB -1.138 37.407 38.460 0.142 0.000 0.991 347 Y HN -0.127 nan 8.280 nan 0.000 0.556 348 L N -0.251 121.049 121.223 0.127 0.000 2.362 348 L HA -0.176 4.163 4.340 -0.000 0.000 0.219 348 L C 2.116 178.968 176.870 -0.030 0.000 1.134 348 L CA 1.002 55.886 54.840 0.073 0.000 0.807 348 L CB -0.331 41.764 42.059 0.059 0.000 0.927 348 L HN 0.178 nan 8.230 nan 0.000 0.447 349 K N -0.369 119.919 120.400 -0.187 0.000 2.097 349 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 349 K C -0.103 176.271 176.600 -0.377 0.000 1.049 349 K CA 1.022 57.073 56.287 -0.394 0.000 0.933 349 K CB -0.063 31.989 32.500 -0.747 0.000 0.717 349 K HN 0.142 nan 8.250 nan 0.000 0.442 350 Y N 0.715 121.022 120.300 0.011 0.000 2.334 350 Y HA 0.264 4.814 4.550 -0.000 0.000 0.328 350 Y C 0.510 176.409 175.900 -0.001 0.000 1.130 350 Y CA -0.990 57.107 58.100 -0.006 0.000 1.163 350 Y CB 0.674 39.144 38.460 0.015 0.000 1.207 350 Y HN -0.173 nan 8.280 nan 0.000 0.471 351 L N 4.783 126.081 121.223 0.125 0.000 2.439 351 L HA 0.142 4.481 4.340 -0.000 0.000 0.269 351 L C -1.389 175.492 176.870 0.018 0.000 1.179 351 L CA -1.483 53.388 54.840 0.052 0.000 0.828 351 L CB 0.551 42.616 42.059 0.011 0.000 1.106 351 L HN 0.480 nan 8.230 nan 0.000 0.467 352 P HA -0.218 nan 4.420 nan 0.000 0.217 352 P C 1.508 178.705 177.300 -0.173 0.000 1.151 352 P CA 1.578 64.682 63.100 0.007 0.000 0.849 352 P CB 0.113 31.898 31.700 0.141 0.000 0.787 353 S N -1.740 113.637 115.700 -0.537 0.000 2.402 353 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 353 S C 1.919 176.446 174.600 -0.122 0.000 1.021 353 S CA 1.242 58.952 58.200 -0.818 0.000 0.974 353 S CB -1.568 61.002 63.200 -1.051 0.000 0.800 353 S HN -0.015 nan 8.310 nan 0.000 0.484 354 V N 1.975 121.801 119.914 -0.146 0.000 2.407 354 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 354 V C 2.416 178.368 176.094 -0.237 0.000 1.041 354 V CA 1.366 63.508 62.300 -0.264 0.000 1.040 354 V CB -0.727 30.937 31.823 -0.265 0.000 0.671 354 V HN 0.456 nan 8.190 nan 0.000 0.455 355 I N 0.966 121.449 120.570 -0.146 0.000 2.142 355 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 355 I C 2.713 178.778 176.117 -0.086 0.000 1.078 355 I CA 1.652 62.862 61.300 -0.151 0.000 1.343 355 I CB -0.668 37.272 38.000 -0.101 0.000 1.046 355 I HN 0.273 nan 8.210 nan 0.000 0.405 356 A N 0.981 123.807 122.820 0.010 0.000 1.978 356 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 356 A C 2.407 180.182 177.584 0.318 0.000 1.170 356 A CA 1.902 54.031 52.037 0.152 0.000 0.636 356 A CB -1.392 17.700 19.000 0.153 0.000 0.810 356 A HN 0.500 nan 8.150 nan 0.000 0.448 357 G N -0.550 108.358 108.800 0.179 0.000 2.404 357 G HA2 0.024 3.984 3.960 -0.000 0.000 0.215 357 G HA3 0.024 3.984 3.960 -0.000 0.000 0.215 357 G C 1.734 176.451 174.900 -0.306 0.000 1.174 357 G CA 1.303 46.249 45.100 -0.256 0.000 0.780 357 G HN 0.793 nan 8.290 nan 0.000 0.537 358 A N 0.926 123.588 122.820 -0.263 0.000 1.969 358 A HA 0.388 4.708 4.320 -0.000 0.000 0.218 358 A C 2.739 180.311 177.584 -0.021 0.000 1.169 358 A CA 1.952 53.879 52.037 -0.184 0.000 0.635 358 A CB -0.563 18.292 19.000 -0.241 0.000 0.810 358 A HN 0.709 nan 8.150 nan 0.000 0.445 359 A N -1.249 121.577 122.820 0.011 0.000 1.930 359 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 359 A C 1.980 179.682 177.584 0.195 0.000 1.175 359 A CA 1.524 53.591 52.037 0.050 0.000 0.627 359 A CB -0.594 18.419 19.000 0.023 0.000 0.815 359 A HN 0.635 nan 8.150 nan 0.000 0.443 360 F N -0.020 120.018 119.950 0.146 0.000 2.187 360 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 360 F C 2.132 178.103 175.800 0.286 0.000 1.091 360 F CA 1.759 59.909 58.000 0.249 0.000 1.308 360 F CB -0.623 38.565 39.000 0.313 0.000 1.030 360 F HN 0.492 nan 8.300 nan 0.000 0.487 361 H N -0.303 118.829 119.070 0.102 0.000 2.326 361 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 361 H C 2.084 177.415 175.328 0.005 0.000 1.081 361 H CA 2.310 58.369 56.048 0.017 0.000 1.334 361 H CB -0.539 29.253 29.762 0.050 0.000 1.385 361 H HN 0.282 nan 8.280 nan 0.000 0.504 362 L N 0.538 121.737 121.223 -0.039 0.000 2.046 362 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 362 L C 2.467 179.346 176.870 0.014 0.000 1.077 362 L CA 1.964 56.790 54.840 -0.023 0.000 0.747 362 L CB -1.437 40.665 42.059 0.072 0.000 0.896 362 L HN 0.440 nan 8.230 nan 0.000 0.432 363 A N -0.602 122.221 122.820 0.006 0.000 1.851 363 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 363 A C 2.273 179.850 177.584 -0.012 0.000 1.195 363 A CA 2.054 54.112 52.037 0.034 0.000 0.622 363 A CB -1.174 17.890 19.000 0.106 0.000 0.831 363 A HN 0.440 nan 8.150 nan 0.000 0.444 364 L N -1.961 119.183 121.223 -0.132 0.000 2.079 364 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 364 L C 2.308 179.104 176.870 -0.123 0.000 1.081 364 L CA 2.102 56.828 54.840 -0.191 0.000 0.752 364 L CB -0.652 41.156 42.059 -0.420 0.000 0.896 364 L HN 0.556 nan 8.230 nan 0.000 0.433 365 Y N -0.822 119.307 120.300 -0.284 0.000 2.337 365 Y HA -0.168 4.382 4.550 -0.000 0.000 0.293 365 Y C 2.340 178.188 175.900 -0.087 0.000 1.123 365 Y CA 1.867 59.829 58.100 -0.230 0.000 1.201 365 Y CB -0.158 38.075 38.460 -0.378 0.000 1.011 365 Y HN 0.163 nan 8.280 nan 0.000 0.545 366 T N -1.062 113.542 114.554 0.083 0.000 2.896 366 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 366 T C 1.873 176.581 174.700 0.015 0.000 1.050 366 T CA 1.560 63.721 62.100 0.101 0.000 1.140 366 T CB -0.439 68.570 68.868 0.235 0.000 0.877 366 T HN 0.135 nan 8.240 nan 0.000 0.457 367 V N 1.801 121.711 119.914 -0.006 0.000 2.436 367 V HA -0.020 4.100 4.120 -0.000 0.000 0.240 367 V C 2.820 178.879 176.094 -0.058 0.000 1.040 367 V CA 1.796 64.084 62.300 -0.020 0.000 1.052 367 V CB -0.852 30.965 31.823 -0.009 0.000 0.707 367 V HN 0.637 nan 8.190 nan 0.000 0.469 368 T N -3.100 111.405 114.554 -0.081 0.000 3.014 368 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 368 T C 1.621 176.237 174.700 -0.140 0.000 1.060 368 T CA 1.022 63.069 62.100 -0.089 0.000 1.040 368 T CB 0.808 69.637 68.868 -0.065 0.000 0.971 368 T HN 0.997 nan 8.240 nan 0.000 0.497 369 G N 1.285 109.947 108.800 -0.230 0.000 2.179 369 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 369 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 369 G C -0.041 174.701 174.900 -0.264 0.000 0.977 369 G CA 0.244 45.106 45.100 -0.398 0.000 0.641 369 G HN 0.692 nan 8.290 nan 0.000 0.533 370 Q N 0.306 120.031 119.800 -0.125 0.000 2.382 370 Q HA 0.632 4.972 4.340 -0.000 0.000 0.229 370 Q C 0.266 176.301 176.000 0.058 0.000 1.006 370 Q CA 0.331 56.119 55.803 -0.025 0.000 0.916 370 Q CB 0.935 29.655 28.738 -0.030 0.000 1.235 370 Q HN 0.315 nan 8.270 nan 0.000 0.512 371 S N -0.275 115.513 115.700 0.146 0.000 2.726 371 S HA 0.274 4.744 4.470 -0.000 0.000 0.308 371 S C -1.171 173.630 174.600 0.335 0.000 1.115 371 S CA -0.861 57.537 58.200 0.329 0.000 0.965 371 S CB 0.683 64.119 63.200 0.394 0.000 1.145 371 S HN 0.640 nan 8.310 nan 0.000 0.532 372 W N 5.491 127.025 121.300 0.390 0.000 2.703 372 W HA 0.037 4.697 4.660 -0.000 0.000 0.356 372 W C -2.572 174.004 176.519 0.094 0.000 1.361 372 W CA -0.983 56.461 57.345 0.166 0.000 1.322 372 W CB -0.180 29.295 29.460 0.026 0.000 1.402 372 W HN 0.333 nan 8.180 nan 0.000 0.579 373 P HA -0.098 nan 4.420 nan 0.000 0.269 373 P C 0.453 177.552 177.300 -0.336 0.000 1.209 373 P CA 0.419 63.384 63.100 -0.226 0.000 0.776 373 P CB 0.962 32.588 31.700 -0.124 0.000 0.876 374 E N 2.437 122.547 120.200 -0.149 0.000 2.085 374 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 374 E C 1.780 178.299 176.600 -0.134 0.000 0.994 374 E CA 2.336 58.673 56.400 -0.106 0.000 0.801 374 E CB -0.728 28.950 29.700 -0.037 0.000 0.743 374 E HN 0.475 nan 8.360 nan 0.000 0.453 375 S N -0.312 115.319 115.700 -0.114 0.000 2.419 375 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 375 S C 2.032 176.495 174.600 -0.228 0.000 1.016 375 S CA 1.018 59.181 58.200 -0.061 0.000 0.974 375 S CB -0.348 62.916 63.200 0.107 0.000 0.786 375 S HN 0.316 nan 8.310 nan 0.000 0.492 376 L N 0.334 121.267 121.223 -0.483 0.000 2.270 376 L HA 0.219 4.559 4.340 -0.000 0.000 0.210 376 L C 2.339 178.946 176.870 -0.437 0.000 1.104 376 L CA 0.513 54.907 54.840 -0.745 0.000 0.804 376 L CB -0.354 40.912 42.059 -1.322 0.000 0.937 376 L HN 0.297 nan 8.230 nan 0.000 0.450 377 I N 0.287 120.668 120.570 -0.315 0.000 2.226 377 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 377 I C 3.263 179.379 176.117 -0.002 0.000 1.100 377 I CA 1.506 62.808 61.300 0.004 0.000 1.374 377 I CB -0.509 37.519 38.000 0.046 0.000 1.057 377 I HN 0.247 nan 8.210 nan 0.000 0.413 378 R N 0.983 121.451 120.500 -0.054 0.000 2.115 378 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 378 R C 2.089 178.371 176.300 -0.031 0.000 1.100 378 R CA 1.668 57.753 56.100 -0.025 0.000 0.980 378 R CB -0.925 29.364 30.300 -0.018 0.000 0.875 378 R HN 0.383 nan 8.270 nan 0.000 0.445 379 K N 0.141 120.487 120.400 -0.092 0.000 2.067 379 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 379 K C 2.281 178.856 176.600 -0.041 0.000 1.048 379 K CA 1.795 58.025 56.287 -0.095 0.000 0.954 379 K CB 0.060 32.418 32.500 -0.236 0.000 0.737 379 K HN 0.547 nan 8.250 nan 0.000 0.444 380 T N -3.145 111.364 114.554 -0.076 0.000 3.014 380 T HA 0.131 4.480 4.350 -0.000 0.000 0.263 380 T C 1.427 175.977 174.700 -0.249 0.000 1.078 380 T CA 0.727 62.769 62.100 -0.097 0.000 1.135 380 T CB 0.097 68.873 68.868 -0.153 0.000 0.895 380 T HN 0.383 nan 8.240 nan 0.000 0.480 381 G N 0.730 109.490 108.800 -0.067 0.000 2.159 381 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 381 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 381 G C -0.298 174.687 174.900 0.141 0.000 0.977 381 G CA 0.022 45.127 45.100 0.008 0.000 0.652 381 G HN 0.573 nan 8.290 nan 0.000 0.531 382 Y N 2.479 122.874 120.300 0.158 0.000 2.404 382 Y HA 0.511 5.061 4.550 -0.000 0.000 0.344 382 Y C 1.453 177.458 175.900 0.174 0.000 0.970 382 Y CA -0.874 57.287 58.100 0.101 0.000 1.180 382 Y CB 0.343 38.810 38.460 0.012 0.000 1.138 382 Y HN 0.287 nan 8.280 nan 0.000 0.510 383 T N -0.329 114.357 114.554 0.220 0.000 2.813 383 T HA 0.109 4.459 4.350 -0.000 0.000 0.297 383 T C 1.213 175.915 174.700 0.002 0.000 1.036 383 T CA -0.782 61.406 62.100 0.146 0.000 1.044 383 T CB 1.019 69.930 68.868 0.072 0.000 0.993 383 T HN 0.511 nan 8.240 nan 0.000 0.535 384 L N 0.277 121.508 121.223 0.012 0.000 2.265 384 L HA 0.046 4.386 4.340 -0.000 0.000 0.215 384 L C 2.424 179.168 176.870 -0.211 0.000 1.117 384 L CA 1.658 56.391 54.840 -0.179 0.000 0.782 384 L CB -1.170 40.821 42.059 -0.114 0.000 0.914 384 L HN 0.909 nan 8.230 nan 0.000 0.441 385 E N -0.565 119.564 120.200 -0.118 0.000 2.028 385 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 385 E C 2.332 178.847 176.600 -0.140 0.000 0.988 385 E CA 1.564 57.898 56.400 -0.110 0.000 0.799 385 E CB -0.250 29.416 29.700 -0.056 0.000 0.755 385 E HN 0.627 nan 8.360 nan 0.000 0.447 386 S N -0.199 115.419 115.700 -0.138 0.000 2.419 386 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 386 S C 1.957 176.387 174.600 -0.283 0.000 1.016 386 S CA 0.988 59.087 58.200 -0.167 0.000 0.974 386 S CB -0.396 62.732 63.200 -0.119 0.000 0.786 386 S HN 0.302 nan 8.310 nan 0.000 0.492 387 L N 0.844 121.844 121.223 -0.373 0.000 2.418 387 L HA 0.155 4.495 4.340 -0.000 0.000 0.218 387 L C 2.670 179.334 176.870 -0.343 0.000 1.125 387 L CA 0.586 55.148 54.840 -0.462 0.000 0.835 387 L CB -0.360 41.311 42.059 -0.648 0.000 0.953 387 L HN 0.305 nan 8.230 nan 0.000 0.454 388 K N 0.975 121.216 120.400 -0.265 0.000 2.034 388 K HA -0.225 4.094 4.320 -0.000 0.000 0.214 388 K C -0.495 176.016 176.600 -0.147 0.000 1.051 388 K CA 2.002 58.170 56.287 -0.198 0.000 0.931 388 K CB -0.863 31.546 32.500 -0.151 0.000 0.715 388 K HN 0.176 nan 8.250 nan 0.000 0.446 389 P HA -0.151 nan 4.420 nan 0.000 0.216 389 P C 1.471 178.736 177.300 -0.059 0.000 1.150 389 P CA 1.056 64.142 63.100 -0.024 0.000 0.837 389 P CB -0.041 31.694 31.700 0.057 0.000 0.786 390 C N -1.703 117.439 119.300 -0.264 0.000 2.467 390 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 390 C C 2.548 177.349 174.990 -0.315 0.000 1.347 390 C CA 0.204 58.848 59.018 -0.624 0.000 1.748 390 C CB -1.879 25.319 27.740 -0.904 0.000 1.977 390 C HN 0.087 nan 8.230 nan 0.000 0.501 391 L N 0.255 121.341 121.223 -0.228 0.000 2.027 391 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 391 L C 2.742 179.597 176.870 -0.025 0.000 1.074 391 L CA 1.396 56.161 54.840 -0.125 0.000 0.745 391 L CB -0.497 41.464 42.059 -0.162 0.000 0.898 391 L HN 0.303 nan 8.230 nan 0.000 0.433 392 M N -0.902 118.674 119.600 -0.039 0.000 2.149 392 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 392 M C 1.750 178.093 176.300 0.071 0.000 1.064 392 M CA 1.607 56.924 55.300 0.027 0.000 1.102 392 M CB -1.028 31.571 32.600 -0.002 0.000 1.369 392 M HN 0.266 nan 8.290 nan 0.000 0.408 393 D N 0.205 120.627 120.400 0.035 0.000 2.103 393 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 393 D C 2.080 178.472 176.300 0.153 0.000 0.978 393 D CA 0.879 54.905 54.000 0.045 0.000 0.829 393 D CB -0.132 40.648 40.800 -0.033 0.000 0.981 393 D HN 0.207 nan 8.370 nan 0.000 0.464 394 L N 0.480 121.810 121.223 0.178 0.000 2.056 394 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 394 L C 2.304 179.288 176.870 0.190 0.000 1.078 394 L CA 1.639 56.588 54.840 0.183 0.000 0.749 394 L CB -0.543 41.541 42.059 0.042 0.000 0.901 394 L HN 0.053 nan 8.230 nan 0.000 0.433 395 H N -0.975 118.151 119.070 0.094 0.000 2.319 395 H HA -0.187 4.369 4.556 -0.000 0.000 0.297 395 H C 2.195 177.600 175.328 0.129 0.000 1.097 395 H CA 2.112 58.238 56.048 0.130 0.000 1.285 395 H CB 0.074 29.875 29.762 0.065 0.000 1.368 395 H HN 0.348 nan 8.280 nan 0.000 0.495 396 Q N -0.580 119.263 119.800 0.072 0.000 2.124 396 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 396 Q C 2.315 178.338 176.000 0.039 0.000 0.977 396 Q CA 1.891 57.697 55.803 0.006 0.000 0.850 396 Q CB -0.333 28.431 28.738 0.044 0.000 0.901 396 Q HN 0.546 nan 8.270 nan 0.000 0.429 397 T N 0.621 115.242 114.554 0.111 0.000 2.777 397 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 397 T C 1.557 176.335 174.700 0.131 0.000 1.040 397 T CA 1.057 63.234 62.100 0.129 0.000 1.141 397 T CB -0.407 68.567 68.868 0.176 0.000 0.868 397 T HN 0.251 nan 8.240 nan 0.000 0.444 398 Y N 1.976 122.253 120.300 -0.038 0.000 2.128 398 Y HA -0.075 4.474 4.550 -0.000 0.000 0.284 398 Y C 2.057 177.944 175.900 -0.022 0.000 1.154 398 Y CA 0.772 58.856 58.100 -0.027 0.000 1.149 398 Y CB -0.966 37.493 38.460 -0.002 0.000 0.976 398 Y HN 0.151 nan 8.280 nan 0.000 0.505 399 L N -0.139 121.024 121.223 -0.101 0.000 2.042 399 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 399 L C 1.928 178.760 176.870 -0.064 0.000 1.076 399 L CA 1.844 56.566 54.840 -0.197 0.000 0.749 399 L CB -0.389 41.515 42.059 -0.258 0.000 0.893 399 L HN 0.036 nan 8.230 nan 0.000 0.432 400 K N -0.601 119.802 120.400 0.006 0.000 2.446 400 K HA 0.215 4.534 4.320 -0.000 0.000 0.203 400 K C 1.654 178.321 176.600 0.111 0.000 1.027 400 K CA 0.238 56.554 56.287 0.050 0.000 1.166 400 K CB 0.424 32.957 32.500 0.055 0.000 0.869 400 K HN 0.176 nan 8.250 nan 0.000 0.504 401 A N 2.164 125.059 122.820 0.125 0.000 1.898 401 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 401 A C -0.696 176.992 177.584 0.173 0.000 1.181 401 A CA 0.931 53.065 52.037 0.161 0.000 0.620 401 A CB -0.931 18.194 19.000 0.209 0.000 0.819 401 A HN 0.135 nan 8.150 nan 0.000 0.442 402 P HA -0.037 nan 4.420 nan 0.000 0.226 402 P C 0.664 178.027 177.300 0.106 0.000 1.153 402 P CA 0.963 64.134 63.100 0.118 0.000 0.777 402 P CB 0.067 31.816 31.700 0.081 0.000 0.794 403 Q N -2.297 117.564 119.800 0.103 0.000 2.247 403 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 403 Q C 0.532 176.586 176.000 0.089 0.000 0.872 403 Q CA -0.040 55.809 55.803 0.077 0.000 0.951 403 Q CB -0.416 28.349 28.738 0.045 0.000 1.099 403 Q HN 0.378 nan 8.270 nan 0.000 0.501 404 H N -0.552 118.548 119.070 0.051 0.000 2.707 404 H HA 0.202 4.758 4.556 -0.000 0.000 0.359 404 H C 0.701 176.061 175.328 0.053 0.000 1.113 404 H CA 0.531 56.610 56.048 0.051 0.000 1.422 404 H CB 1.435 31.233 29.762 0.060 0.000 1.443 404 H HN 0.234 nan 8.280 nan 0.000 0.591 405 A N 4.189 126.936 122.820 -0.122 0.000 2.014 405 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 405 A C 0.790 178.485 177.584 0.185 0.000 1.163 405 A CA 0.761 52.809 52.037 0.019 0.000 0.652 405 A CB 0.075 19.036 19.000 -0.065 0.000 0.808 405 A HN 0.623 nan 8.150 nan 0.000 0.449 406 Q N 0.061 120.137 119.800 0.460 0.000 2.331 406 Q HA 0.428 4.767 4.340 -0.000 0.000 0.257 406 Q C 0.109 176.246 176.000 0.228 0.000 0.957 406 Q CA 0.053 56.052 55.803 0.327 0.000 0.923 406 Q CB 1.440 30.361 28.738 0.305 0.000 1.212 406 Q HN 0.364 nan 8.270 nan 0.000 0.443 407 Q N 0.547 120.446 119.800 0.165 0.000 2.164 407 Q HA 0.194 4.534 4.340 -0.000 0.000 0.226 407 Q C 0.644 176.726 176.000 0.136 0.000 0.813 407 Q CA 0.058 55.948 55.803 0.145 0.000 0.978 407 Q CB 0.937 29.756 28.738 0.135 0.000 1.149 407 Q HN 0.527 nan 8.270 nan 0.000 0.489 408 S N 1.072 116.848 115.700 0.127 0.000 2.400 408 S HA -0.063 4.407 4.470 -0.000 0.000 0.232 408 S C 1.918 176.606 174.600 0.147 0.000 1.025 408 S CA 0.922 59.195 58.200 0.121 0.000 0.993 408 S CB -0.026 63.238 63.200 0.107 0.000 0.808 408 S HN 0.343 nan 8.310 nan 0.000 0.478 409 I N 0.904 121.572 120.570 0.164 0.000 2.233 409 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 409 I C 2.658 179.031 176.117 0.427 0.000 1.093 409 I CA 1.018 62.480 61.300 0.270 0.000 1.380 409 I CB -0.296 37.791 38.000 0.144 0.000 1.067 409 I HN 0.160 nan 8.210 nan 0.000 0.413 410 R N 0.581 121.298 120.500 0.362 0.000 2.096 410 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 410 R C 2.206 178.617 176.300 0.185 0.000 1.127 410 R CA 1.118 57.406 56.100 0.313 0.000 0.968 410 R CB -0.200 30.253 30.300 0.255 0.000 0.861 410 R HN 0.345 nan 8.270 nan 0.000 0.440 411 E N 0.720 121.019 120.200 0.164 0.000 2.106 411 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 411 E C 1.801 178.469 176.600 0.115 0.000 0.984 411 E CA 1.027 57.498 56.400 0.117 0.000 0.806 411 E CB -0.064 29.697 29.700 0.102 0.000 0.750 411 E HN 0.303 nan 8.360 nan 0.000 0.458 412 K N -0.016 120.473 120.400 0.148 0.000 2.025 412 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 412 K C 1.390 178.030 176.600 0.066 0.000 1.049 412 K CA 1.055 57.402 56.287 0.099 0.000 0.933 412 K CB -0.164 32.389 32.500 0.089 0.000 0.714 412 K HN 0.069 nan 8.250 nan 0.000 0.438 413 Y N 1.292 121.626 120.300 0.057 0.000 2.477 413 Y HA 0.054 4.604 4.550 -0.000 0.000 0.303 413 Y C 1.079 176.965 175.900 -0.024 0.000 1.202 413 Y CA 0.421 58.512 58.100 -0.016 0.000 1.282 413 Y CB 0.268 38.583 38.460 -0.241 0.000 1.071 413 Y HN 0.184 nan 8.280 nan 0.000 0.510 414 K N -1.351 119.109 120.400 0.101 0.000 2.358 414 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 414 K C 0.287 176.916 176.600 0.048 0.000 1.025 414 K CA -0.213 56.108 56.287 0.056 0.000 1.104 414 K CB 0.244 32.764 32.500 0.034 0.000 0.855 414 K HN -0.015 nan 8.250 nan 0.000 0.531 415 N N 2.093 120.830 118.700 0.061 0.000 2.441 415 N HA -0.069 4.671 4.740 -0.000 0.000 0.251 415 N C 0.799 176.278 175.510 -0.052 0.000 1.242 415 N CA 0.631 53.678 53.050 -0.005 0.000 0.898 415 N CB 1.339 39.807 38.487 -0.032 0.000 1.100 415 N HN 0.347 nan 8.380 nan 0.000 0.443 416 S N 2.712 118.350 115.700 -0.102 0.000 2.442 416 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 416 S C 1.668 176.091 174.600 -0.296 0.000 1.007 416 S CA 1.004 59.111 58.200 -0.155 0.000 0.965 416 S CB -0.090 63.032 63.200 -0.129 0.000 0.773 416 S HN 0.766 nan 8.310 nan 0.000 0.504 417 K N 0.672 120.872 120.400 -0.333 0.000 2.097 417 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 417 K C 0.417 176.687 176.600 -0.549 0.000 1.049 417 K CA 1.257 57.243 56.287 -0.502 0.000 0.933 417 K CB -0.264 31.863 32.500 -0.623 0.000 0.717 417 K HN 0.534 nan 8.250 nan 0.000 0.442 418 Y N 0.529 120.750 120.300 -0.130 0.000 2.683 418 Y HA 0.198 4.748 4.550 -0.000 0.000 0.297 418 Y C -0.520 175.477 175.900 0.161 0.000 1.147 418 Y CA -0.331 57.801 58.100 0.054 0.000 1.274 418 Y CB -0.441 38.050 38.460 0.051 0.000 1.143 418 Y HN 0.229 nan 8.280 nan 0.000 0.527 419 H N -1.435 117.689 119.070 0.088 0.000 2.971 419 H HA -0.215 4.341 4.556 -0.000 0.000 0.281 419 H C 1.757 177.120 175.328 0.057 0.000 1.131 419 H CA 0.804 56.887 56.048 0.057 0.000 1.166 419 H CB -1.515 28.281 29.762 0.056 0.000 1.311 419 H HN 0.590 nan 8.280 nan 0.000 0.349 420 G N -0.350 108.533 108.800 0.139 0.000 2.283 420 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 420 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 420 G C 1.183 176.108 174.900 0.042 0.000 1.029 420 G CA 1.085 46.232 45.100 0.079 0.000 0.840 420 G HN 1.151 nan 8.290 nan 0.000 0.505 421 V N -1.658 118.289 119.914 0.054 0.000 2.867 421 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 421 V C 2.646 178.602 176.094 -0.230 0.000 1.099 421 V CA 2.466 64.751 62.300 -0.025 0.000 1.122 421 V CB -0.478 31.366 31.823 0.034 0.000 0.708 421 V HN 1.288 nan 8.190 nan 0.000 0.490 422 S N 0.034 115.465 115.700 -0.448 0.000 2.555 422 S HA 0.120 4.590 4.470 -0.000 0.000 0.230 422 S C 1.572 176.077 174.600 -0.159 0.000 0.978 422 S CA 1.144 58.946 58.200 -0.662 0.000 0.934 422 S CB -0.568 62.217 63.200 -0.692 0.000 0.766 422 S HN 0.636 nan 8.310 nan 0.000 0.533 423 L N 0.269 121.451 121.223 -0.068 0.000 2.616 423 L HA 0.427 4.767 4.340 -0.000 0.000 0.229 423 L C 0.459 177.345 176.870 0.026 0.000 1.110 423 L CA -0.154 54.686 54.840 0.000 0.000 0.884 423 L CB -0.034 42.030 42.059 0.008 0.000 1.115 423 L HN 0.242 nan 8.230 nan 0.000 0.481 424 L N 1.278 122.528 121.223 0.044 0.000 2.455 424 L HA -0.002 4.338 4.340 -0.000 0.000 0.272 424 L C 0.174 177.091 176.870 0.079 0.000 1.174 424 L CA -0.132 54.753 54.840 0.076 0.000 0.869 424 L CB 0.202 42.329 42.059 0.113 0.000 1.130 424 L HN 0.144 nan 8.230 nan 0.000 0.474 425 N N 5.279 123.998 118.700 0.032 0.000 2.440 425 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 425 N C -2.180 173.299 175.510 -0.050 0.000 1.239 425 N CA -0.762 52.273 53.050 -0.024 0.000 0.909 425 N CB 0.309 38.787 38.487 -0.016 0.000 1.066 425 N HN 0.309 nan 8.380 nan 0.000 0.474 426 P HA 0.200 nan 4.420 nan 0.000 0.272 426 P C -2.591 174.674 177.300 -0.058 0.000 1.230 426 P CA -0.989 61.886 63.100 -0.374 0.000 0.788 426 P CB -0.158 30.971 31.700 -0.952 0.000 0.949 427 P HA 0.113 nan 4.420 nan 0.000 0.275 427 P C 0.805 178.234 177.300 0.216 0.000 1.227 427 P CA -0.112 63.104 63.100 0.193 0.000 0.781 427 P CB 0.415 32.314 31.700 0.331 0.000 0.906 428 E N 0.738 121.026 120.200 0.147 0.000 2.216 428 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 428 E C -0.029 176.697 176.600 0.210 0.000 0.988 428 E CA 0.530 57.007 56.400 0.129 0.000 0.834 428 E CB -0.236 29.504 29.700 0.066 0.000 0.772 428 E HN 0.492 nan 8.360 nan 0.000 0.479 429 T N -2.068 112.590 114.554 0.173 0.000 2.909 429 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 429 T C 0.532 175.206 174.700 -0.044 0.000 1.073 429 T CA -0.865 61.284 62.100 0.082 0.000 0.999 429 T CB 1.580 70.480 68.868 0.053 0.000 1.098 429 T HN 0.039 nan 8.240 nan 0.000 0.477 430 L N 0.921 121.969 121.223 -0.292 0.000 2.492 430 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 430 L C 1.243 177.913 176.870 -0.333 0.000 1.132 430 L CA 0.332 54.905 54.840 -0.445 0.000 0.850 430 L CB -0.537 41.197 42.059 -0.542 0.000 0.966 430 L HN 0.974 nan 8.230 nan 0.000 0.454 431 N N 0.737 119.362 118.700 -0.125 0.000 2.725 431 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 431 N C -0.325 175.142 175.510 -0.073 0.000 1.031 431 N CA 0.471 53.500 53.050 -0.036 0.000 0.720 431 N CB -1.261 37.280 38.487 0.090 0.000 0.930 431 N HN 0.243 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.155 121.223 -0.113 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 432 L CB 0.000 41.970 42.059 -0.149 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502