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 1okv_1_D DATA FIRST_RESID 173 DATA SEQUENCE NEVPDYHEDI HTYLREMEVK CKPKVGYMKK QPDITNSMRA ILVDWLVEVG DATA SEQUENCE EEYKLQNETL HLAVNYIDRF LSSMSVLRGK LQLVGTAAML LASKFEEIYP DATA SEQUENCE PEVAEFVYIT DDTYTKKQVL RMEHLVLKVL TFDLAAPTVN QFLTQYFLHQ DATA SEQUENCE QPANCKVESL AMFLGELSLI DADPYLKYLP SVIAGAAFHL ALYTVTGQSW DATA SEQUENCE PESLIRKTGY TLESLKPCLM DLHQTYLKAP QHAQQSIREK YKNSKYHGVS DATA SEQUENCE LLNPPETLNL 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 173 N HA 0.000 nan 4.740 nan 0.000 0.220 173 N C 0.000 175.434 175.510 -0.127 0.000 1.280 173 N CA 0.000 52.978 53.050 -0.121 0.000 0.885 173 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 174 E N -1.007 119.120 120.200 -0.121 0.000 2.567 174 E HA -0.125 4.225 4.350 -0.000 0.000 0.295 174 E C -1.733 174.767 176.600 -0.166 0.000 1.000 174 E CA 0.427 56.758 56.400 -0.115 0.000 0.878 174 E CB -0.880 28.767 29.700 -0.087 0.000 1.387 174 E HN 0.745 nan 8.360 nan 0.000 0.399 175 V N 1.597 121.388 119.914 -0.205 0.000 2.370 175 V HA 0.631 4.751 4.120 -0.000 0.000 0.279 175 V C -1.876 174.063 176.094 -0.259 0.000 1.029 175 V CA -1.498 60.619 62.300 -0.306 0.000 0.870 175 V CB 0.950 32.565 31.823 -0.346 0.000 0.984 175 V HN 0.215 nan 8.190 nan 0.000 0.451 176 P HA 0.151 nan 4.420 nan 0.000 0.270 176 P C -0.017 177.046 177.300 -0.396 0.000 1.221 176 P CA 0.116 62.950 63.100 -0.444 0.000 0.788 176 P CB 0.419 31.541 31.700 -0.963 0.000 0.904 177 D N -0.863 119.344 120.400 -0.321 0.000 2.340 177 D HA -0.115 4.525 4.640 -0.000 0.000 0.220 177 D C 0.860 177.126 176.300 -0.057 0.000 1.039 177 D CA 0.587 54.513 54.000 -0.124 0.000 0.866 177 D CB -0.806 39.982 40.800 -0.020 0.000 0.913 177 D HN 0.626 nan 8.370 nan 0.000 0.523 178 Y N -2.934 117.407 120.300 0.068 0.000 2.481 178 Y HA 0.392 4.942 4.550 -0.000 0.000 0.247 178 Y C 1.748 177.698 175.900 0.083 0.000 1.151 178 Y CA -0.776 57.358 58.100 0.057 0.000 1.238 178 Y CB -0.696 37.782 38.460 0.029 0.000 1.179 178 Y HN -0.005 nan 8.280 nan 0.000 0.524 179 H N 1.366 120.290 119.070 -0.242 0.000 2.357 179 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 179 H C 2.182 177.541 175.328 0.052 0.000 1.082 179 H CA 2.340 58.340 56.048 -0.078 0.000 1.342 179 H CB 0.210 29.873 29.762 -0.165 0.000 1.389 179 H HN 0.524 nan 8.280 nan 0.000 0.511 180 E N -0.309 119.960 120.200 0.116 0.000 2.106 180 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 180 E C 1.343 178.016 176.600 0.122 0.000 0.984 180 E CA 1.132 57.601 56.400 0.115 0.000 0.806 180 E CB 0.108 29.875 29.700 0.111 0.000 0.750 180 E HN 0.560 nan 8.360 nan 0.000 0.458 181 D N 0.674 121.142 120.400 0.113 0.000 2.117 181 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 181 D C 2.076 178.458 176.300 0.136 0.000 0.987 181 D CA 0.801 54.872 54.000 0.119 0.000 0.829 181 D CB -0.212 40.653 40.800 0.108 0.000 0.961 181 D HN 0.290 nan 8.370 nan 0.000 0.460 182 I N 0.664 121.307 120.570 0.121 0.000 2.091 182 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 182 I C 2.548 178.730 176.117 0.109 0.000 1.061 182 I CA 1.311 62.676 61.300 0.109 0.000 1.317 182 I CB -0.403 37.628 38.000 0.052 0.000 1.031 182 I HN 0.200 nan 8.210 nan 0.000 0.401 183 H N 0.562 119.599 119.070 -0.055 0.000 2.319 183 H HA -0.210 4.346 4.556 -0.000 0.000 0.297 183 H C 2.252 177.639 175.328 0.098 0.000 1.097 183 H CA 2.287 58.336 56.048 0.002 0.000 1.285 183 H CB 0.090 29.864 29.762 0.019 0.000 1.368 183 H HN 0.277 nan 8.280 nan 0.000 0.495 184 T N 0.242 114.872 114.554 0.127 0.000 2.652 184 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 184 T C 1.697 176.444 174.700 0.079 0.000 1.039 184 T CA 1.721 63.863 62.100 0.070 0.000 1.153 184 T CB -0.720 68.219 68.868 0.119 0.000 0.863 184 T HN 0.412 nan 8.240 nan 0.000 0.428 185 Y N 1.576 121.880 120.300 0.006 0.000 2.145 185 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 185 Y C 2.121 178.024 175.900 0.005 0.000 1.145 185 Y CA 0.953 59.058 58.100 0.008 0.000 1.148 185 Y CB -0.614 37.853 38.460 0.011 0.000 0.981 185 Y HN 0.130 nan 8.280 nan 0.000 0.507 186 L N -0.291 120.893 121.223 -0.065 0.000 2.012 186 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 186 L C 2.555 179.443 176.870 0.029 0.000 1.073 186 L CA 1.562 56.328 54.840 -0.124 0.000 0.748 186 L CB -0.581 41.340 42.059 -0.231 0.000 0.891 186 L HN 0.167 nan 8.230 nan 0.000 0.431 187 R N -0.095 120.427 120.500 0.036 0.000 2.241 187 R HA -0.158 4.182 4.340 -0.000 0.000 0.224 187 R C 1.918 178.202 176.300 -0.027 0.000 1.101 187 R CA 0.879 56.986 56.100 0.012 0.000 0.995 187 R CB -0.211 29.975 30.300 -0.189 0.000 0.870 187 R HN 0.543 nan 8.270 nan 0.000 0.463 188 E N -0.474 119.686 120.200 -0.068 0.000 2.166 188 E HA -0.025 4.324 4.350 -0.000 0.000 0.192 188 E C 1.392 177.917 176.600 -0.124 0.000 0.967 188 E CA 0.241 56.596 56.400 -0.075 0.000 0.840 188 E CB 0.288 29.955 29.700 -0.054 0.000 0.795 188 E HN 0.007 nan 8.360 nan 0.000 0.470 189 M N 1.246 120.707 119.600 -0.230 0.000 2.419 189 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 189 M C 1.890 178.144 176.300 -0.078 0.000 1.082 189 M CA 1.035 56.202 55.300 -0.220 0.000 1.119 189 M CB -0.629 31.731 32.600 -0.400 0.000 1.398 189 M HN 0.223 nan 8.290 nan 0.000 0.453 190 E N -0.174 120.020 120.200 -0.009 0.000 2.204 190 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 190 E C 1.517 178.128 176.600 0.017 0.000 0.989 190 E CA 1.076 57.502 56.400 0.044 0.000 0.824 190 E CB -0.349 29.416 29.700 0.107 0.000 0.756 190 E HN 0.256 nan 8.360 nan 0.000 0.477 191 V N 0.699 120.613 119.914 0.000 0.000 3.623 191 V HA -0.007 4.113 4.120 -0.000 0.000 0.271 191 V C 1.393 177.485 176.094 -0.003 0.000 1.248 191 V CA 1.170 63.471 62.300 0.001 0.000 1.156 191 V CB -0.192 31.631 31.823 0.001 0.000 0.870 191 V HN 0.205 nan 8.190 nan 0.000 0.453 192 K N -1.576 118.817 120.400 -0.013 0.000 2.367 192 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 192 K C 1.219 177.817 176.600 -0.004 0.000 1.060 192 K CA 0.250 56.531 56.287 -0.011 0.000 1.022 192 K CB 0.391 32.879 32.500 -0.021 0.000 0.894 192 K HN 0.330 nan 8.250 nan 0.000 0.540 193 C N 1.877 121.178 119.300 0.002 0.000 2.778 193 C HA 0.214 4.674 4.460 -0.000 0.000 0.294 193 C C 0.361 175.366 174.990 0.026 0.000 1.331 193 C CA -0.773 58.255 59.018 0.016 0.000 1.741 193 C CB -1.153 26.601 27.740 0.022 0.000 2.106 193 C HN 0.230 nan 8.230 nan 0.000 0.603 194 K N 2.432 122.844 120.400 0.021 0.000 2.316 194 K HA 0.266 4.586 4.320 -0.000 0.000 0.289 194 K C -2.347 174.270 176.600 0.027 0.000 1.070 194 K CA -1.054 55.250 56.287 0.028 0.000 0.928 194 K CB 0.530 33.042 32.500 0.021 0.000 1.039 194 K HN 0.074 nan 8.250 nan 0.000 0.480 195 P HA -0.060 nan 4.420 nan 0.000 0.267 195 P C -0.740 176.601 177.300 0.067 0.000 1.201 195 P CA -0.002 63.129 63.100 0.052 0.000 0.775 195 P CB 0.460 32.230 31.700 0.116 0.000 0.854 196 K N 1.008 121.449 120.400 0.069 0.000 2.295 196 K HA 0.181 4.501 4.320 -0.000 0.000 0.270 196 K C -0.314 176.357 176.600 0.119 0.000 1.011 196 K CA -0.319 56.011 56.287 0.072 0.000 0.953 196 K CB 0.578 33.107 32.500 0.048 0.000 0.956 196 K HN 0.243 nan 8.250 nan 0.000 0.477 197 V N -0.438 119.506 119.914 0.050 0.000 2.649 197 V HA 0.331 4.451 4.120 -0.000 0.000 0.292 197 V C 1.158 177.253 176.094 0.000 0.000 1.055 197 V CA -0.256 62.051 62.300 0.012 0.000 1.023 197 V CB 0.582 32.383 31.823 -0.037 0.000 0.992 197 V HN 0.996 nan 8.190 nan 0.000 0.480 198 G N 2.937 111.705 108.800 -0.053 0.000 2.249 198 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 198 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 198 G C 0.208 175.084 174.900 -0.040 0.000 1.036 198 G CA 0.883 45.934 45.100 -0.081 0.000 0.824 198 G HN 1.816 nan 8.290 nan 0.000 0.504 199 Y N -2.294 117.989 120.300 -0.027 0.000 2.497 199 Y HA 0.390 4.940 4.550 -0.000 0.000 0.292 199 Y C 1.973 177.861 175.900 -0.019 0.000 1.137 199 Y CA 1.188 59.273 58.100 -0.025 0.000 1.285 199 Y CB -0.014 38.433 38.460 -0.022 0.000 0.991 199 Y HN 0.271 nan 8.280 nan 0.000 0.556 200 M N 1.920 121.334 119.600 -0.310 0.000 2.549 200 M HA 0.184 4.664 4.480 -0.000 0.000 0.273 200 M C 1.197 177.435 176.300 -0.103 0.000 1.213 200 M CA -0.134 55.032 55.300 -0.224 0.000 0.976 200 M CB -0.448 31.892 32.600 -0.433 0.000 1.457 200 M HN 0.475 nan 8.290 nan 0.000 0.485 201 K N -1.730 118.635 120.400 -0.059 0.000 2.391 201 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 201 K C 0.783 177.377 176.600 -0.010 0.000 1.087 201 K CA 0.224 56.489 56.287 -0.037 0.000 1.012 201 K CB 0.306 32.779 32.500 -0.043 0.000 0.925 201 K HN 0.195 nan 8.250 nan 0.000 0.547 202 K N 0.931 121.339 120.400 0.012 0.000 2.358 202 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 202 K C -0.091 176.532 176.600 0.039 0.000 1.025 202 K CA -0.091 56.211 56.287 0.024 0.000 1.104 202 K CB 0.757 33.275 32.500 0.030 0.000 0.855 202 K HN 0.051 nan 8.250 nan 0.000 0.531 203 Q N 0.960 120.791 119.800 0.052 0.000 2.398 203 Q HA 0.145 4.485 4.340 -0.000 0.000 0.251 203 Q C -2.083 173.937 176.000 0.033 0.000 0.999 203 Q CA -1.755 54.085 55.803 0.061 0.000 0.874 203 Q CB 1.497 30.302 28.738 0.113 0.000 1.215 203 Q HN -0.005 nan 8.270 nan 0.000 0.470 204 P HA -0.116 nan 4.420 nan 0.000 0.217 204 P C 0.513 177.822 177.300 0.015 0.000 1.150 204 P CA 1.176 64.284 63.100 0.013 0.000 0.832 204 P CB 0.498 32.203 31.700 0.009 0.000 0.787 205 D N -1.538 118.875 120.400 0.023 0.000 2.433 205 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 205 D C 0.518 176.835 176.300 0.029 0.000 1.114 205 D CA -0.182 53.831 54.000 0.022 0.000 0.837 205 D CB 0.195 41.008 40.800 0.022 0.000 0.984 205 D HN 0.150 nan 8.370 nan 0.000 0.505 206 I N -3.920 116.673 120.570 0.038 0.000 3.108 206 I HA 0.682 4.852 4.170 -0.000 0.000 0.312 206 I C -0.407 175.729 176.117 0.031 0.000 1.095 206 I CA -0.694 60.633 61.300 0.045 0.000 1.000 206 I CB 2.450 40.494 38.000 0.074 0.000 1.229 206 I HN -0.355 nan 8.210 nan 0.000 0.454 207 T N 0.864 115.433 114.554 0.026 0.000 2.864 207 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 207 T C 0.435 175.131 174.700 -0.006 0.000 1.166 207 T CA -0.521 61.578 62.100 -0.001 0.000 1.007 207 T CB 1.907 70.775 68.868 -0.000 0.000 1.219 207 T HN 0.807 nan 8.240 nan 0.000 0.506 208 N N 0.374 119.052 118.700 -0.037 0.000 2.104 208 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 208 N C 1.959 177.477 175.510 0.013 0.000 1.024 208 N CA 1.489 54.519 53.050 -0.033 0.000 0.853 208 N CB 0.048 38.504 38.487 -0.051 0.000 1.008 208 N HN 0.574 nan 8.380 nan 0.000 0.424 209 S N 0.389 116.096 115.700 0.011 0.000 2.442 209 S HA -0.070 4.400 4.470 -0.000 0.000 0.236 209 S C 1.793 176.417 174.600 0.039 0.000 1.007 209 S CA 0.823 59.038 58.200 0.026 0.000 0.965 209 S CB -0.209 62.993 63.200 0.005 0.000 0.773 209 S HN 0.265 nan 8.310 nan 0.000 0.504 210 M N 0.841 120.464 119.600 0.038 0.000 2.334 210 M HA 0.159 4.639 4.480 -0.000 0.000 0.266 210 M C 2.574 178.917 176.300 0.071 0.000 1.082 210 M CA 0.901 56.229 55.300 0.048 0.000 1.141 210 M CB -0.184 32.441 32.600 0.042 0.000 1.380 210 M HN 0.272 nan 8.290 nan 0.000 0.440 211 R N 0.838 121.383 120.500 0.075 0.000 2.075 211 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 211 R C 2.131 178.489 176.300 0.097 0.000 1.126 211 R CA 1.530 57.688 56.100 0.097 0.000 0.963 211 R CB -0.241 30.117 30.300 0.096 0.000 0.858 211 R HN 0.336 nan 8.270 nan 0.000 0.435 212 A N 1.405 124.280 122.820 0.092 0.000 1.917 212 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 212 A C 2.162 179.819 177.584 0.123 0.000 1.182 212 A CA 1.609 53.714 52.037 0.114 0.000 0.633 212 A CB -0.556 18.538 19.000 0.156 0.000 0.819 212 A HN 0.385 nan 8.150 nan 0.000 0.448 213 I N -1.119 119.519 120.570 0.113 0.000 2.315 213 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 213 I C 2.429 178.647 176.117 0.168 0.000 1.117 213 I CA 1.088 62.462 61.300 0.123 0.000 1.404 213 I CB -0.241 37.808 38.000 0.081 0.000 1.071 213 I HN 0.392 nan 8.210 nan 0.000 0.419 214 L N 0.413 121.732 121.223 0.161 0.000 2.027 214 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 214 L C 2.406 179.436 176.870 0.268 0.000 1.074 214 L CA 1.705 56.686 54.840 0.234 0.000 0.745 214 L CB -0.403 41.766 42.059 0.183 0.000 0.898 214 L HN -0.062 nan 8.230 nan 0.000 0.433 215 V N -0.059 119.950 119.914 0.159 0.000 2.332 215 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 215 V C 2.288 178.435 176.094 0.088 0.000 1.055 215 V CA 2.085 64.440 62.300 0.091 0.000 1.038 215 V CB -0.806 31.035 31.823 0.030 0.000 0.651 215 V HN 0.595 nan 8.190 nan 0.000 0.450 216 D N -1.434 119.040 120.400 0.123 0.000 2.144 216 D HA -0.260 4.380 4.640 -0.000 0.000 0.199 216 D C 1.877 178.280 176.300 0.171 0.000 0.984 216 D CA 1.392 55.467 54.000 0.124 0.000 0.834 216 D CB -0.183 40.702 40.800 0.143 0.000 0.955 216 D HN 0.591 nan 8.370 nan 0.000 0.465 217 W N 0.747 122.081 121.300 0.056 0.000 2.418 217 W HA 0.017 4.677 4.660 -0.000 0.000 0.292 217 W C 1.561 178.126 176.519 0.076 0.000 1.213 217 W CA 0.852 58.237 57.345 0.067 0.000 1.283 217 W CB -0.323 29.176 29.460 0.065 0.000 1.119 217 W HN -0.016 nan 8.180 nan 0.000 0.542 218 L N 0.063 121.199 121.223 -0.144 0.000 2.079 218 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 218 L C 2.291 179.044 176.870 -0.195 0.000 1.081 218 L CA 1.317 55.977 54.840 -0.300 0.000 0.752 218 L CB -1.351 40.648 42.059 -0.100 0.000 0.896 218 L HN -0.124 nan 8.230 nan 0.000 0.433 219 V N -0.051 119.813 119.914 -0.082 0.000 2.255 219 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 219 V C 2.400 178.473 176.094 -0.035 0.000 1.051 219 V CA 1.963 64.246 62.300 -0.027 0.000 1.018 219 V CB -0.517 31.318 31.823 0.021 0.000 0.641 219 V HN 0.454 nan 8.190 nan 0.000 0.445 220 E N -0.125 120.044 120.200 -0.052 0.000 2.035 220 E HA -0.250 4.100 4.350 -0.000 0.000 0.204 220 E C 2.232 178.787 176.600 -0.075 0.000 1.025 220 E CA 2.061 58.438 56.400 -0.038 0.000 0.835 220 E CB -0.412 29.272 29.700 -0.027 0.000 0.764 220 E HN 0.419 nan 8.360 nan 0.000 0.457 221 V N 0.814 120.580 119.914 -0.246 0.000 2.317 221 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 221 V C 2.305 178.410 176.094 0.019 0.000 1.065 221 V CA 2.096 64.290 62.300 -0.177 0.000 1.049 221 V CB -1.124 30.385 31.823 -0.523 0.000 0.651 221 V HN 0.491 nan 8.190 nan 0.000 0.450 222 G N -0.895 107.892 108.800 -0.022 0.000 2.418 222 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 222 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 222 G C 1.512 176.463 174.900 0.085 0.000 1.158 222 G CA 0.652 45.784 45.100 0.054 0.000 0.771 222 G HN 0.486 nan 8.290 nan 0.000 0.545 223 E N 0.481 120.718 120.200 0.060 0.000 2.046 223 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 223 E C 2.370 178.989 176.600 0.031 0.000 0.982 223 E CA 1.193 57.627 56.400 0.056 0.000 0.800 223 E CB -0.329 29.403 29.700 0.053 0.000 0.756 223 E HN 0.589 nan 8.360 nan 0.000 0.449 224 E N 0.006 120.221 120.200 0.026 0.000 2.160 224 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 224 E C 1.072 177.568 176.600 -0.173 0.000 0.991 224 E CA 1.251 57.614 56.400 -0.062 0.000 0.810 224 E CB -0.256 29.425 29.700 -0.031 0.000 0.742 224 E HN 0.284 nan 8.360 nan 0.000 0.466 225 Y N 0.046 120.329 120.300 -0.028 0.000 2.485 225 Y HA 0.347 4.897 4.550 0.000 0.000 0.260 225 Y C -0.159 175.742 175.900 0.000 0.000 1.173 225 Y CA 0.003 58.086 58.100 -0.028 0.000 1.252 225 Y CB 0.400 38.822 38.460 -0.063 0.000 1.123 225 Y HN -0.130 nan 8.280 nan 0.000 0.524 226 K N 0.695 121.153 120.400 0.098 0.000 3.150 226 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 226 K C -0.784 175.878 176.600 0.104 0.000 1.028 226 K CA 0.211 56.543 56.287 0.075 0.000 0.753 226 K CB -1.852 30.670 32.500 0.037 0.000 1.288 226 K HN 0.316 nan 8.250 nan 0.000 0.473 227 L N 0.811 122.108 121.223 0.124 0.000 2.421 227 L HA 0.220 4.560 4.340 -0.000 0.000 0.263 227 L C 1.208 178.144 176.870 0.111 0.000 1.122 227 L CA -1.007 53.907 54.840 0.122 0.000 0.804 227 L CB 0.573 42.708 42.059 0.127 0.000 1.150 227 L HN 0.126 nan 8.230 nan 0.000 0.457 228 Q N 1.015 120.879 119.800 0.106 0.000 2.394 228 Q HA 0.074 4.414 4.340 -0.000 0.000 0.248 228 Q C 0.544 176.618 176.000 0.123 0.000 0.992 228 Q CA -0.131 55.736 55.803 0.107 0.000 0.888 228 Q CB 0.502 29.295 28.738 0.090 0.000 1.257 228 Q HN 0.452 nan 8.270 nan 0.000 0.462 229 N N 1.324 120.111 118.700 0.146 0.000 2.381 229 N HA -0.172 4.568 4.740 -0.000 0.000 0.182 229 N C 1.360 176.985 175.510 0.192 0.000 1.025 229 N CA 0.729 53.889 53.050 0.185 0.000 0.888 229 N CB 0.208 38.822 38.487 0.212 0.000 0.965 229 N HN 0.537 nan 8.380 nan 0.000 0.438 230 E N 0.842 121.105 120.200 0.105 0.000 2.077 230 E HA -0.087 4.262 4.350 -0.000 0.000 0.193 230 E C 1.528 178.185 176.600 0.094 0.000 0.989 230 E CA 1.432 57.876 56.400 0.072 0.000 0.800 230 E CB -0.362 29.368 29.700 0.050 0.000 0.746 230 E HN 0.201 nan 8.360 nan 0.000 0.452 231 T N 1.872 116.481 114.554 0.092 0.000 2.684 231 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 231 T C 1.738 176.443 174.700 0.009 0.000 1.036 231 T CA 1.221 63.358 62.100 0.062 0.000 1.148 231 T CB -0.403 68.516 68.868 0.085 0.000 0.863 231 T HN 0.165 nan 8.240 nan 0.000 0.436 232 L N 0.454 121.704 121.223 0.045 0.000 1.989 232 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 232 L C 2.418 179.244 176.870 -0.072 0.000 1.071 232 L CA 2.213 57.046 54.840 -0.012 0.000 0.749 232 L CB -0.745 41.325 42.059 0.018 0.000 0.890 232 L HN 0.353 nan 8.230 nan 0.000 0.431 233 H N -0.253 118.770 119.070 -0.078 0.000 2.352 233 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 233 H C 2.259 177.474 175.328 -0.189 0.000 1.097 233 H CA 2.070 58.057 56.048 -0.101 0.000 1.311 233 H CB -0.218 29.505 29.762 -0.066 0.000 1.377 233 H HN 0.287 nan 8.280 nan 0.000 0.504 234 L N -0.526 120.606 121.223 -0.151 0.000 1.976 234 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 234 L C 2.810 179.144 176.870 -0.894 0.000 1.071 234 L CA 1.023 55.559 54.840 -0.507 0.000 0.746 234 L CB -0.747 41.043 42.059 -0.449 0.000 0.890 234 L HN 0.334 nan 8.230 nan 0.000 0.432 235 A N -0.168 122.290 122.820 -0.603 0.000 1.940 235 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 235 A C 2.335 179.753 177.584 -0.276 0.000 1.190 235 A CA 2.476 54.269 52.037 -0.407 0.000 0.647 235 A CB -1.156 17.742 19.000 -0.171 0.000 0.821 235 A HN 0.247 nan 8.150 nan 0.000 0.457 236 V N 1.102 120.884 119.914 -0.219 0.000 2.427 236 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 236 V C 2.492 178.533 176.094 -0.089 0.000 1.051 236 V CA 2.053 64.281 62.300 -0.120 0.000 1.048 236 V CB -0.917 30.827 31.823 -0.131 0.000 0.666 236 V HN 0.811 nan 8.190 nan 0.000 0.456 237 N N -0.396 118.205 118.700 -0.164 0.000 2.270 237 N HA -0.186 4.554 4.740 -0.000 0.000 0.181 237 N C 1.927 177.466 175.510 0.048 0.000 1.016 237 N CA 1.428 54.435 53.050 -0.070 0.000 0.870 237 N CB -0.093 38.337 38.487 -0.095 0.000 0.979 237 N HN 0.466 nan 8.380 nan 0.000 0.431 238 Y N 1.637 121.906 120.300 -0.051 0.000 2.133 238 Y HA -0.029 4.521 4.550 0.000 0.000 0.287 238 Y C 2.554 178.441 175.900 -0.023 0.000 1.134 238 Y CA 0.266 58.329 58.100 -0.061 0.000 1.133 238 Y CB -0.999 37.395 38.460 -0.109 0.000 0.987 238 Y HN -0.014 nan 8.280 nan 0.000 0.502 239 I N 0.249 120.888 120.570 0.116 0.000 2.091 239 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 239 I C 2.036 178.193 176.117 0.066 0.000 1.061 239 I CA 1.879 63.233 61.300 0.088 0.000 1.317 239 I CB -0.451 37.588 38.000 0.065 0.000 1.031 239 I HN 0.116 nan 8.210 nan 0.000 0.401 240 D N 0.451 120.878 120.400 0.046 0.000 2.182 240 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 240 D C 2.350 178.542 176.300 -0.180 0.000 0.986 240 D CA 1.187 55.170 54.000 -0.028 0.000 0.847 240 D CB -0.194 40.681 40.800 0.125 0.000 0.942 240 D HN 0.333 nan 8.370 nan 0.000 0.467 241 R N -0.928 119.546 120.500 -0.043 0.000 2.127 241 R HA 0.043 4.383 4.340 -0.000 0.000 0.217 241 R C 2.090 178.341 176.300 -0.081 0.000 1.074 241 R CA 0.189 56.253 56.100 -0.059 0.000 0.991 241 R CB -0.203 30.107 30.300 0.017 0.000 0.895 241 R HN 0.143 nan 8.270 nan 0.000 0.450 242 F N 1.115 120.974 119.950 -0.152 0.000 2.113 242 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 242 F C 1.569 177.246 175.800 -0.206 0.000 1.103 242 F CA 1.302 59.213 58.000 -0.147 0.000 1.248 242 F CB 0.073 39.009 39.000 -0.107 0.000 0.999 242 F HN -0.119 nan 8.300 nan 0.000 0.475 243 L N -0.547 120.558 121.223 -0.196 0.000 2.551 243 L HA -0.109 4.231 4.340 -0.000 0.000 0.228 243 L C 1.990 178.477 176.870 -0.637 0.000 1.153 243 L CA 0.525 55.135 54.840 -0.383 0.000 0.851 243 L CB -0.647 41.226 42.059 -0.311 0.000 0.959 243 L HN 0.070 nan 8.230 nan 0.000 0.451 244 S N -0.934 114.390 115.700 -0.627 0.000 2.496 244 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 244 S C 1.849 176.313 174.600 -0.228 0.000 0.996 244 S CA 1.005 58.968 58.200 -0.394 0.000 0.927 244 S CB 0.150 63.190 63.200 -0.266 0.000 0.774 244 S HN 0.611 nan 8.310 nan 0.000 0.524 245 S N -0.414 115.112 115.700 -0.289 0.000 2.687 245 S HA 0.446 4.916 4.470 -0.000 0.000 0.247 245 S C 0.155 174.584 174.600 -0.286 0.000 1.050 245 S CA -0.480 57.574 58.200 -0.243 0.000 1.063 245 S CB 0.183 63.245 63.200 -0.231 0.000 1.039 245 S HN 0.208 nan 8.310 nan 0.000 0.580 246 M N 2.261 121.627 119.600 -0.391 0.000 2.224 246 M HA 0.407 4.887 4.480 -0.000 0.000 0.281 246 M C -1.157 175.004 176.300 -0.231 0.000 1.025 246 M CA -0.242 54.840 55.300 -0.362 0.000 0.954 246 M CB 2.461 34.689 32.600 -0.619 0.000 1.639 246 M HN -0.005 nan 8.290 nan 0.000 0.461 247 S N 1.997 117.628 115.700 -0.115 0.000 2.560 247 S HA 0.449 4.919 4.470 -0.000 0.000 0.284 247 S C -0.223 174.373 174.600 -0.007 0.000 1.327 247 S CA -0.520 57.656 58.200 -0.039 0.000 1.055 247 S CB 0.673 63.862 63.200 -0.019 0.000 0.868 247 S HN 0.486 nan 8.310 nan 0.000 0.506 248 V N 3.663 123.599 119.914 0.037 0.000 2.709 248 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 248 V C -0.631 175.498 176.094 0.059 0.000 1.062 248 V CA -0.933 61.408 62.300 0.069 0.000 0.901 248 V CB 1.808 33.703 31.823 0.120 0.000 1.003 248 V HN 0.581 nan 8.190 nan 0.000 0.425 249 L N 4.376 125.630 121.223 0.052 0.000 2.395 249 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 249 L C 1.933 178.834 176.870 0.051 0.000 1.133 249 L CA 0.163 55.029 54.840 0.044 0.000 0.812 249 L CB 0.816 42.898 42.059 0.038 0.000 1.125 249 L HN 0.818 nan 8.230 nan 0.000 0.452 250 R N 1.857 122.382 120.500 0.043 0.000 2.119 250 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 250 R C 1.341 177.669 176.300 0.047 0.000 1.146 250 R CA 1.685 57.810 56.100 0.041 0.000 0.962 250 R CB -0.961 29.355 30.300 0.026 0.000 0.863 250 R HN 0.755 nan 8.270 nan 0.000 0.442 251 G N 0.561 109.392 108.800 0.051 0.000 2.776 251 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 251 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 251 G C 1.028 176.026 174.900 0.164 0.000 1.145 251 G CA 0.017 45.161 45.100 0.074 0.000 0.791 251 G HN 0.196 nan 8.290 nan 0.000 0.530 252 K N -0.239 120.233 120.400 0.120 0.000 2.374 252 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 252 K C 1.633 178.248 176.600 0.024 0.000 1.040 252 K CA -0.433 55.906 56.287 0.086 0.000 1.085 252 K CB 0.550 33.075 32.500 0.040 0.000 0.873 252 K HN 0.269 nan 8.250 nan 0.000 0.539 253 L N 1.864 123.124 121.223 0.062 0.000 2.141 253 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 253 L C 2.308 179.200 176.870 0.036 0.000 1.094 253 L CA 1.878 56.749 54.840 0.052 0.000 0.763 253 L CB -0.221 41.878 42.059 0.067 0.000 0.908 253 L HN 0.207 nan 8.230 nan 0.000 0.437 254 Q N -1.378 118.454 119.800 0.053 0.000 2.311 254 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 254 Q C 2.099 178.101 176.000 0.004 0.000 0.954 254 Q CA 1.051 56.883 55.803 0.048 0.000 0.885 254 Q CB -0.026 28.700 28.738 -0.020 0.000 0.963 254 Q HN 0.525 nan 8.270 nan 0.000 0.471 255 L N -0.222 120.832 121.223 -0.281 0.000 2.072 255 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 255 L C 2.035 178.722 176.870 -0.306 0.000 1.079 255 L CA 1.106 55.591 54.840 -0.593 0.000 0.752 255 L CB -0.328 41.047 42.059 -1.141 0.000 0.906 255 L HN 0.060 nan 8.230 nan 0.000 0.436 256 V N 0.254 120.025 119.914 -0.238 0.000 2.332 256 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 256 V C 2.602 178.599 176.094 -0.162 0.000 1.055 256 V CA 1.951 64.086 62.300 -0.276 0.000 1.038 256 V CB -1.652 30.050 31.823 -0.200 0.000 0.651 256 V HN 0.645 nan 8.190 nan 0.000 0.450 257 G N -0.661 108.124 108.800 -0.025 0.000 2.422 257 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 257 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 257 G C 1.678 176.632 174.900 0.089 0.000 1.146 257 G CA 1.531 46.678 45.100 0.078 0.000 0.769 257 G HN 0.496 nan 8.290 nan 0.000 0.547 258 T N 1.625 116.247 114.554 0.114 0.000 2.812 258 T HA 0.098 4.448 4.350 -0.000 0.000 0.264 258 T C 2.832 177.453 174.700 -0.131 0.000 1.042 258 T CA 1.307 63.474 62.100 0.112 0.000 1.140 258 T CB -0.355 68.646 68.868 0.222 0.000 0.870 258 T HN 0.353 nan 8.240 nan 0.000 0.445 259 A N 1.569 124.288 122.820 -0.168 0.000 1.940 259 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 259 A C 2.617 180.064 177.584 -0.227 0.000 1.176 259 A CA 1.886 53.782 52.037 -0.234 0.000 0.631 259 A CB -1.080 17.766 19.000 -0.257 0.000 0.814 259 A HN 0.512 nan 8.150 nan 0.000 0.446 260 A N -1.225 121.500 122.820 -0.157 0.000 1.855 260 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 260 A C 2.149 179.707 177.584 -0.043 0.000 1.191 260 A CA 2.174 54.189 52.037 -0.036 0.000 0.613 260 A CB -0.515 18.487 19.000 0.003 0.000 0.829 260 A HN 0.471 nan 8.150 nan 0.000 0.442 261 M N -0.540 118.987 119.600 -0.122 0.000 2.149 261 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 261 M C 1.899 178.007 176.300 -0.319 0.000 1.064 261 M CA 1.514 56.727 55.300 -0.145 0.000 1.102 261 M CB -0.821 31.736 32.600 -0.071 0.000 1.369 261 M HN 0.408 nan 8.290 nan 0.000 0.408 262 L N -0.706 120.110 121.223 -0.678 0.000 2.083 262 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 262 L C 1.994 178.695 176.870 -0.283 0.000 1.083 262 L CA 1.781 56.118 54.840 -0.838 0.000 0.752 262 L CB -0.515 41.021 42.059 -0.872 0.000 0.899 262 L HN 0.383 nan 8.230 nan 0.000 0.433 263 L N -0.933 120.199 121.223 -0.151 0.000 2.068 263 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 263 L C 2.698 179.656 176.870 0.146 0.000 1.076 263 L CA 0.996 55.819 54.840 -0.029 0.000 0.753 263 L CB -0.795 41.205 42.059 -0.099 0.000 0.910 263 L HN 0.333 nan 8.230 nan 0.000 0.439 264 A N -0.650 122.310 122.820 0.233 0.000 1.948 264 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 264 A C 2.470 180.166 177.584 0.186 0.000 1.177 264 A CA 2.294 54.465 52.037 0.224 0.000 0.636 264 A CB -0.644 18.353 19.000 -0.005 0.000 0.815 264 A HN 0.397 nan 8.150 nan 0.000 0.449 265 S N -0.578 115.187 115.700 0.108 0.000 2.383 265 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 265 S C 1.951 176.630 174.600 0.131 0.000 1.026 265 S CA 1.437 59.714 58.200 0.128 0.000 0.981 265 S CB -0.189 63.103 63.200 0.153 0.000 0.818 265 S HN 0.629 nan 8.310 nan 0.000 0.472 266 K N 0.022 120.492 120.400 0.116 0.000 2.097 266 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 266 K C 1.829 178.511 176.600 0.136 0.000 1.049 266 K CA 1.196 57.548 56.287 0.108 0.000 0.933 266 K CB -0.254 32.296 32.500 0.083 0.000 0.717 266 K HN 0.366 nan 8.250 nan 0.000 0.442 267 F N 1.606 121.582 119.950 0.044 0.000 2.187 267 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 267 F C 2.211 178.033 175.800 0.038 0.000 1.091 267 F CA 1.364 59.395 58.000 0.051 0.000 1.308 267 F CB 0.291 39.350 39.000 0.098 0.000 1.030 267 F HN -0.078 nan 8.300 nan 0.000 0.487 268 E N -0.072 120.264 120.200 0.227 0.000 2.413 268 E HA 0.058 4.408 4.350 -0.000 0.000 0.203 268 E C 0.211 176.832 176.600 0.035 0.000 0.957 268 E CA 0.119 56.592 56.400 0.122 0.000 0.950 268 E CB 0.017 29.855 29.700 0.229 0.000 0.957 268 E HN 0.186 nan 8.360 nan 0.000 0.497 269 E N 0.601 120.830 120.200 0.048 0.000 2.319 269 E HA 0.068 4.418 4.350 -0.000 0.000 0.268 269 E C 1.269 177.834 176.600 -0.059 0.000 1.050 269 E CA -0.379 56.038 56.400 0.028 0.000 0.878 269 E CB 1.022 30.773 29.700 0.085 0.000 1.066 269 E HN 0.065 nan 8.360 nan 0.000 0.406 270 I N 0.714 121.226 120.570 -0.096 0.000 2.142 270 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 270 I C 0.574 176.363 176.117 -0.547 0.000 1.078 270 I CA 1.581 62.687 61.300 -0.324 0.000 1.343 270 I CB -0.588 37.270 38.000 -0.237 0.000 1.046 270 I HN 0.407 nan 8.210 nan 0.000 0.405 271 Y N 1.598 121.924 120.300 0.043 0.000 2.322 271 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 271 Y C -2.179 173.765 175.900 0.073 0.000 1.027 271 Y CA -2.449 55.681 58.100 0.050 0.000 1.179 271 Y CB 0.900 39.385 38.460 0.041 0.000 1.136 271 Y HN 0.013 nan 8.280 nan 0.000 0.449 272 P HA 0.322 nan 4.420 nan 0.000 0.276 272 P C -2.654 174.769 177.300 0.204 0.000 1.252 272 P CA -1.631 61.589 63.100 0.200 0.000 0.802 272 P CB 0.651 32.464 31.700 0.189 0.000 1.035 273 P HA 0.143 nan 4.420 nan 0.000 0.271 273 P C -0.343 177.047 177.300 0.150 0.000 1.218 273 P CA -0.111 63.030 63.100 0.067 0.000 0.780 273 P CB 0.251 31.778 31.700 -0.288 0.000 0.901 274 E N 0.311 120.570 120.200 0.098 0.000 2.408 274 E HA 0.038 4.388 4.350 -0.000 0.000 0.259 274 E C 0.823 177.545 176.600 0.202 0.000 1.110 274 E CA -0.722 55.761 56.400 0.138 0.000 0.929 274 E CB 0.015 29.770 29.700 0.091 0.000 0.971 274 E HN 0.033 nan 8.360 nan 0.000 0.438 275 V N 1.249 121.301 119.914 0.230 0.000 2.392 275 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 275 V C 2.201 178.430 176.094 0.225 0.000 1.059 275 V CA 2.315 64.786 62.300 0.285 0.000 1.051 275 V CB -1.122 30.804 31.823 0.172 0.000 0.658 275 V HN 0.869 nan 8.190 nan 0.000 0.455 276 A N -0.374 122.531 122.820 0.142 0.000 1.978 276 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 276 A C 2.221 179.884 177.584 0.132 0.000 1.170 276 A CA 1.701 53.813 52.037 0.125 0.000 0.636 276 A CB -0.372 18.678 19.000 0.083 0.000 0.810 276 A HN 0.552 nan 8.150 nan 0.000 0.448 277 E N -0.867 119.361 120.200 0.047 0.000 2.152 277 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 277 E C 1.579 178.109 176.600 -0.116 0.000 0.983 277 E CA 0.818 57.201 56.400 -0.029 0.000 0.818 277 E CB -0.374 29.200 29.700 -0.211 0.000 0.758 277 E HN 0.704 nan 8.360 nan 0.000 0.467 278 F N 0.433 120.411 119.950 0.047 0.000 2.259 278 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 278 F C 2.389 178.280 175.800 0.151 0.000 1.088 278 F CA 0.478 58.506 58.000 0.047 0.000 1.358 278 F CB -0.486 38.520 39.000 0.010 0.000 1.040 278 F HN -0.153 nan 8.300 nan 0.000 0.505 279 V N -1.169 118.922 119.914 0.295 0.000 2.379 279 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 279 V C 2.050 178.284 176.094 0.233 0.000 1.044 279 V CA 1.657 64.109 62.300 0.255 0.000 1.036 279 V CB -0.821 31.127 31.823 0.209 0.000 0.664 279 V HN 0.387 nan 8.190 nan 0.000 0.453 280 Y N 1.866 122.241 120.300 0.125 0.000 2.242 280 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 280 Y C 1.979 177.972 175.900 0.156 0.000 1.137 280 Y CA 1.708 59.877 58.100 0.115 0.000 1.181 280 Y CB -0.217 38.302 38.460 0.098 0.000 0.989 280 Y HN 0.415 nan 8.280 nan 0.000 0.527 281 I N -0.603 120.070 120.570 0.171 0.000 3.605 281 I HA 0.062 4.231 4.170 -0.000 0.000 0.301 281 I C 1.252 177.541 176.117 0.287 0.000 1.267 281 I CA 1.266 62.688 61.300 0.204 0.000 1.236 281 I CB -0.989 37.217 38.000 0.342 0.000 1.010 281 I HN 0.255 nan 8.210 nan 0.000 0.491 282 T N -4.213 110.415 114.554 0.123 0.000 3.200 282 T HA 0.191 4.541 4.350 -0.000 0.000 0.284 282 T C 0.393 175.026 174.700 -0.112 0.000 1.009 282 T CA -0.362 61.749 62.100 0.018 0.000 0.907 282 T CB -0.405 68.526 68.868 0.105 0.000 1.120 282 T HN 0.311 nan 8.240 nan 0.000 0.534 283 D N 2.811 123.122 120.400 -0.148 0.000 2.689 283 D HA -0.136 4.504 4.640 -0.000 0.000 0.237 283 D C -0.474 175.755 176.300 -0.119 0.000 1.148 283 D CA 1.164 55.067 54.000 -0.161 0.000 0.656 283 D CB -1.317 39.398 40.800 -0.142 0.000 1.050 283 D HN 0.579 nan 8.370 nan 0.000 0.426 284 D N -1.936 118.420 120.400 -0.073 0.000 2.792 284 D HA -0.192 4.448 4.640 -0.000 0.000 0.231 284 D C 1.165 177.390 176.300 -0.125 0.000 1.160 284 D CA 1.491 55.467 54.000 -0.041 0.000 0.697 284 D CB -1.510 39.284 40.800 -0.010 0.000 1.070 284 D HN 0.394 nan 8.370 nan 0.000 0.426 285 T N -1.587 112.818 114.554 -0.248 0.000 2.867 285 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 285 T C 0.624 174.914 174.700 -0.682 0.000 1.057 285 T CA 1.153 62.938 62.100 -0.525 0.000 1.136 285 T CB 0.059 68.466 68.868 -0.769 0.000 0.874 285 T HN 0.313 nan 8.240 nan 0.000 0.466 286 Y N 0.510 120.812 120.300 0.004 0.000 2.570 286 Y HA 0.484 5.034 4.550 -0.000 0.000 0.345 286 Y C 0.670 176.590 175.900 0.033 0.000 1.014 286 Y CA -1.878 56.231 58.100 0.015 0.000 1.063 286 Y CB 0.824 39.294 38.460 0.017 0.000 1.272 286 Y HN -0.117 nan 8.280 nan 0.000 0.477 287 T N -2.594 112.075 114.554 0.191 0.000 2.824 287 T HA 0.223 4.573 4.350 -0.000 0.000 0.277 287 T C 1.129 175.908 174.700 0.132 0.000 0.975 287 T CA -0.696 61.480 62.100 0.128 0.000 0.966 287 T CB 1.229 70.151 68.868 0.090 0.000 1.054 287 T HN 0.786 nan 8.240 nan 0.000 0.533 288 K N 0.447 120.911 120.400 0.108 0.000 2.063 288 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 288 K C 2.299 178.944 176.600 0.075 0.000 1.048 288 K CA 1.429 57.775 56.287 0.098 0.000 0.928 288 K CB -0.173 32.379 32.500 0.086 0.000 0.713 288 K HN 0.583 nan 8.250 nan 0.000 0.442 289 K N 0.296 120.734 120.400 0.064 0.000 2.063 289 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 289 K C 2.340 178.961 176.600 0.035 0.000 1.048 289 K CA 1.826 58.142 56.287 0.048 0.000 0.928 289 K CB -0.020 32.506 32.500 0.043 0.000 0.713 289 K HN 0.295 nan 8.250 nan 0.000 0.442 290 Q N 0.081 119.908 119.800 0.044 0.000 2.050 290 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 290 Q C 2.136 178.118 176.000 -0.029 0.000 0.980 290 Q CA 1.516 57.328 55.803 0.015 0.000 0.840 290 Q CB -0.071 28.703 28.738 0.060 0.000 0.898 290 Q HN 0.103 nan 8.270 nan 0.000 0.424 291 V N 0.804 120.719 119.914 0.001 0.000 2.282 291 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 291 V C 2.117 178.188 176.094 -0.040 0.000 1.057 291 V CA 1.462 63.745 62.300 -0.027 0.000 1.032 291 V CB -0.441 31.409 31.823 0.045 0.000 0.645 291 V HN 0.299 nan 8.190 nan 0.000 0.447 292 L N -0.708 120.514 121.223 -0.001 0.000 2.093 292 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 292 L C 2.471 179.346 176.870 0.009 0.000 1.085 292 L CA 1.701 56.545 54.840 0.007 0.000 0.755 292 L CB -1.121 40.959 42.059 0.035 0.000 0.904 292 L HN 0.207 nan 8.230 nan 0.000 0.435 293 R N -1.604 118.892 120.500 -0.006 0.000 2.115 293 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 293 R C 2.122 178.378 176.300 -0.074 0.000 1.111 293 R CA 1.162 57.244 56.100 -0.030 0.000 0.976 293 R CB -0.282 29.996 30.300 -0.037 0.000 0.870 293 R HN 0.182 nan 8.270 nan 0.000 0.445 294 M N 0.664 120.205 119.600 -0.099 0.000 2.254 294 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 294 M C 1.815 178.006 176.300 -0.182 0.000 1.066 294 M CA 1.614 56.816 55.300 -0.164 0.000 1.123 294 M CB -0.104 32.362 32.600 -0.223 0.000 1.388 294 M HN 0.113 nan 8.290 nan 0.000 0.425 295 E N -1.115 119.005 120.200 -0.133 0.000 2.058 295 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 295 E C 2.084 178.630 176.600 -0.089 0.000 0.997 295 E CA 1.785 58.102 56.400 -0.137 0.000 0.801 295 E CB -0.462 29.180 29.700 -0.098 0.000 0.746 295 E HN 0.813 nan 8.360 nan 0.000 0.450 296 H N -0.460 118.528 119.070 -0.137 0.000 2.389 296 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 296 H C 2.372 177.633 175.328 -0.112 0.000 1.081 296 H CA 0.949 56.930 56.048 -0.113 0.000 1.345 296 H CB 0.171 29.904 29.762 -0.048 0.000 1.393 296 H HN 0.223 nan 8.280 nan 0.000 0.520 297 L N 0.554 121.739 121.223 -0.063 0.000 2.056 297 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 297 L C 2.331 179.208 176.870 0.012 0.000 1.078 297 L CA 1.085 55.898 54.840 -0.045 0.000 0.749 297 L CB -0.607 41.437 42.059 -0.025 0.000 0.901 297 L HN 0.151 nan 8.230 nan 0.000 0.433 298 V N -0.219 119.617 119.914 -0.130 0.000 2.287 298 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 298 V C 2.590 178.575 176.094 -0.180 0.000 1.053 298 V CA 2.214 64.400 62.300 -0.191 0.000 1.027 298 V CB -0.567 31.012 31.823 -0.407 0.000 0.646 298 V HN 0.448 nan 8.190 nan 0.000 0.447 299 L N -0.491 120.548 121.223 -0.307 0.000 2.079 299 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 299 L C 2.660 179.309 176.870 -0.369 0.000 1.081 299 L CA 1.789 56.291 54.840 -0.564 0.000 0.752 299 L CB -0.588 40.944 42.059 -0.879 0.000 0.896 299 L HN 0.307 nan 8.230 nan 0.000 0.433 300 K N -0.051 120.279 120.400 -0.116 0.000 2.025 300 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 300 K C 1.985 178.591 176.600 0.011 0.000 1.049 300 K CA 1.384 57.682 56.287 0.019 0.000 0.933 300 K CB -0.009 32.540 32.500 0.081 0.000 0.714 300 K HN 0.121 nan 8.250 nan 0.000 0.438 301 V N 1.681 121.611 119.914 0.027 0.000 2.626 301 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 301 V C 2.009 178.097 176.094 -0.010 0.000 1.067 301 V CA 1.240 63.549 62.300 0.015 0.000 1.081 301 V CB -0.210 31.651 31.823 0.063 0.000 0.686 301 V HN 0.306 nan 8.190 nan 0.000 0.468 302 L N 0.598 121.796 121.223 -0.041 0.000 2.591 302 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 302 L C 1.432 178.268 176.870 -0.057 0.000 1.133 302 L CA 0.778 55.571 54.840 -0.078 0.000 0.880 302 L CB -0.879 41.069 42.059 -0.185 0.000 1.033 302 L HN 0.665 nan 8.230 nan 0.000 0.450 303 T N -3.699 110.849 114.554 -0.011 0.000 3.799 303 T HA -0.342 4.008 4.350 -0.000 0.000 0.358 303 T C 0.463 175.272 174.700 0.181 0.000 0.759 303 T CA 0.749 62.904 62.100 0.093 0.000 1.869 303 T CB -2.630 66.281 68.868 0.071 0.000 1.837 303 T HN 0.363 nan 8.240 nan 0.000 0.762 304 F N -0.960 118.947 119.950 -0.073 0.000 2.973 304 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 304 F C 0.574 176.317 175.800 -0.096 0.000 0.737 304 F CA 1.307 59.254 58.000 -0.089 0.000 1.151 304 F CB -1.433 37.538 39.000 -0.048 0.000 1.440 304 F HN 0.499 nan 8.300 nan 0.000 0.367 305 D N 1.917 122.324 120.400 0.012 0.000 2.551 305 D HA 0.271 4.911 4.640 -0.000 0.000 0.223 305 D C 1.285 177.517 176.300 -0.114 0.000 1.144 305 D CA 0.036 54.031 54.000 -0.009 0.000 1.025 305 D CB 0.017 40.818 40.800 0.002 0.000 1.085 305 D HN 0.358 nan 8.370 nan 0.000 0.506 306 L N 0.268 121.379 121.223 -0.188 0.000 2.529 306 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 306 L C 1.452 178.034 176.870 -0.480 0.000 1.113 306 L CA 0.103 54.703 54.840 -0.399 0.000 0.861 306 L CB 0.203 41.902 42.059 -0.600 0.000 1.012 306 L HN 0.125 nan 8.230 nan 0.000 0.461 307 A N 1.306 123.963 122.820 -0.271 0.000 3.063 307 A HA 0.586 4.906 4.320 -0.000 0.000 0.263 307 A C 0.633 178.208 177.584 -0.015 0.000 1.736 307 A CA -0.203 51.782 52.037 -0.085 0.000 1.408 307 A CB -0.710 18.452 19.000 0.271 0.000 1.108 307 A HN 0.204 nan 8.150 nan 0.000 0.621 308 A N 2.450 125.246 122.820 -0.041 0.000 2.327 308 A HA 0.680 5.000 4.320 -0.000 0.000 0.283 308 A C -2.615 174.969 177.584 0.000 0.000 1.127 308 A CA -1.557 50.479 52.037 -0.001 0.000 0.810 308 A CB 0.099 19.116 19.000 0.028 0.000 1.066 308 A HN 0.448 nan 8.150 nan 0.000 0.492 309 P HA 0.337 nan 4.420 nan 0.000 0.275 309 P C -0.106 177.239 177.300 0.074 0.000 1.227 309 P CA 0.139 63.245 63.100 0.011 0.000 0.781 309 P CB 1.124 32.865 31.700 0.068 0.000 0.906 310 T N -1.973 112.611 114.554 0.050 0.000 2.901 310 T HA 0.286 4.636 4.350 -0.000 0.000 0.293 310 T C 0.980 175.743 174.700 0.105 0.000 1.084 310 T CA -0.734 61.417 62.100 0.085 0.000 1.008 310 T CB 0.634 69.513 68.868 0.017 0.000 1.170 310 T HN -0.048 nan 8.240 nan 0.000 0.509 311 V N 1.630 121.614 119.914 0.117 0.000 2.282 311 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 311 V C 2.859 178.883 176.094 -0.117 0.000 1.057 311 V CA 2.613 64.949 62.300 0.061 0.000 1.032 311 V CB -1.229 30.651 31.823 0.096 0.000 0.645 311 V HN 1.006 nan 8.190 nan 0.000 0.447 312 N N 0.033 118.525 118.700 -0.347 0.000 2.061 312 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 312 N C 1.915 177.242 175.510 -0.306 0.000 1.030 312 N CA 2.058 54.859 53.050 -0.414 0.000 0.856 312 N CB -0.239 37.883 38.487 -0.609 0.000 1.023 312 N HN 0.607 nan 8.380 nan 0.000 0.424 313 Q N -1.606 118.036 119.800 -0.264 0.000 2.119 313 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 313 Q C 1.721 177.445 176.000 -0.460 0.000 0.972 313 Q CA 1.198 56.809 55.803 -0.320 0.000 0.847 313 Q CB -0.153 28.385 28.738 -0.333 0.000 0.903 313 Q HN 0.412 nan 8.270 nan 0.000 0.433 314 F N 0.438 120.171 119.950 -0.361 0.000 2.163 314 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 314 F C 1.998 177.186 175.800 -1.020 0.000 1.094 314 F CA 0.873 58.500 58.000 -0.622 0.000 1.290 314 F CB -0.236 38.451 39.000 -0.521 0.000 1.017 314 F HN 0.008 nan 8.300 nan 0.000 0.483 315 L N -0.708 120.155 121.223 -0.599 0.000 2.042 315 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 315 L C 2.361 178.600 176.870 -1.051 0.000 1.076 315 L CA 1.668 56.046 54.840 -0.769 0.000 0.749 315 L CB -1.089 40.568 42.059 -0.669 0.000 0.893 315 L HN 0.154 nan 8.230 nan 0.000 0.432 316 T N -0.995 113.135 114.554 -0.706 0.000 2.684 316 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 316 T C 1.881 176.463 174.700 -0.197 0.000 1.036 316 T CA 1.282 63.136 62.100 -0.409 0.000 1.148 316 T CB -0.161 68.585 68.868 -0.203 0.000 0.863 316 T HN 0.384 nan 8.240 nan 0.000 0.436 317 Q N -0.316 119.353 119.800 -0.218 0.000 2.119 317 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 317 Q C 2.096 178.163 176.000 0.112 0.000 0.972 317 Q CA 1.166 56.970 55.803 0.001 0.000 0.847 317 Q CB -0.233 28.489 28.738 -0.027 0.000 0.903 317 Q HN 0.592 nan 8.270 nan 0.000 0.433 318 Y N -0.847 119.351 120.300 -0.169 0.000 2.373 318 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 318 Y C 1.955 177.693 175.900 -0.269 0.000 1.129 318 Y CA -0.053 57.853 58.100 -0.323 0.000 1.226 318 Y CB -0.512 37.686 38.460 -0.438 0.000 1.000 318 Y HN 0.074 nan 8.280 nan 0.000 0.549 319 F N -0.327 119.571 119.950 -0.087 0.000 2.333 319 F HA -0.148 4.379 4.527 0.000 0.000 0.300 319 F C 2.047 177.893 175.800 0.077 0.000 1.083 319 F CA 0.470 58.466 58.000 -0.006 0.000 1.395 319 F CB -1.180 37.866 39.000 0.077 0.000 1.056 319 F HN 0.072 nan 8.300 nan 0.000 0.529 320 L N -1.120 120.283 121.223 0.300 0.000 2.291 320 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 320 L C 1.522 178.456 176.870 0.107 0.000 1.120 320 L CA 0.925 55.871 54.840 0.178 0.000 0.799 320 L CB -0.587 41.535 42.059 0.105 0.000 0.925 320 L HN 0.226 nan 8.230 nan 0.000 0.446 321 H N -0.821 118.266 119.070 0.027 0.000 2.567 321 H HA 0.173 4.729 4.556 -0.000 0.000 0.294 321 H C 0.370 175.756 175.328 0.098 0.000 1.050 321 H CA -0.248 55.803 56.048 0.006 0.000 1.168 321 H CB 0.469 30.183 29.762 -0.080 0.000 1.422 321 H HN 0.403 nan 8.280 nan 0.000 0.562 322 Q N 1.863 121.811 119.800 0.247 0.000 2.260 322 Q HA 0.150 4.490 4.340 -0.000 0.000 0.242 322 Q C -0.330 175.746 176.000 0.126 0.000 0.932 322 Q CA -0.412 55.550 55.803 0.265 0.000 0.891 322 Q CB 0.969 29.868 28.738 0.267 0.000 1.222 322 Q HN 0.484 nan 8.270 nan 0.000 0.453 323 Q N 1.832 121.691 119.800 0.098 0.000 3.025 323 Q HA 0.394 4.734 4.340 -0.000 0.000 0.216 323 Q C -2.660 173.356 176.000 0.026 0.000 0.828 323 Q CA -1.433 54.397 55.803 0.046 0.000 0.806 323 Q CB 0.809 29.569 28.738 0.038 0.000 1.423 323 Q HN 0.430 nan 8.270 nan 0.000 0.455 324 P HA 0.520 nan 4.420 nan 0.000 0.317 324 P C -0.701 176.610 177.300 0.018 0.000 1.307 324 P CA -0.696 62.411 63.100 0.013 0.000 0.749 324 P CB 0.413 32.112 31.700 -0.002 0.000 1.377 325 A N 1.012 123.837 122.820 0.007 0.000 2.451 325 A HA 0.236 4.556 4.320 -0.000 0.000 0.266 325 A C 0.238 177.803 177.584 -0.033 0.000 1.119 325 A CA -0.095 51.938 52.037 -0.006 0.000 0.786 325 A CB -0.985 18.009 19.000 -0.010 0.000 1.061 325 A HN 0.495 nan 8.150 nan 0.000 0.503 326 N N 2.320 120.991 118.700 -0.049 0.000 2.518 326 N HA 0.135 4.875 4.740 -0.000 0.000 0.254 326 N C 0.889 176.335 175.510 -0.107 0.000 0.979 326 N CA -0.173 52.834 53.050 -0.071 0.000 0.930 326 N CB 1.237 39.691 38.487 -0.055 0.000 1.152 326 N HN 0.710 nan 8.380 nan 0.000 0.505 327 C N 3.012 122.232 119.300 -0.133 0.000 2.437 327 C HA 0.133 4.593 4.460 -0.000 0.000 0.283 327 C C 1.765 176.697 174.990 -0.097 0.000 1.424 327 C CA 0.231 59.167 59.018 -0.137 0.000 1.782 327 C CB -0.621 27.010 27.740 -0.181 0.000 1.833 327 C HN 0.583 nan 8.230 nan 0.000 0.532 328 K N 1.347 121.677 120.400 -0.117 0.000 2.186 328 K HA 0.126 4.445 4.320 -0.000 0.000 0.202 328 K C 2.034 178.663 176.600 0.049 0.000 1.052 328 K CA 0.835 57.124 56.287 0.003 0.000 0.965 328 K CB -0.290 32.200 32.500 -0.017 0.000 0.746 328 K HN 0.386 nan 8.250 nan 0.000 0.457 329 V N 1.883 121.792 119.914 -0.010 0.000 2.295 329 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 329 V C 1.964 178.075 176.094 0.028 0.000 1.049 329 V CA 1.823 64.123 62.300 0.000 0.000 1.024 329 V CB -0.340 31.454 31.823 -0.049 0.000 0.648 329 V HN 0.339 nan 8.190 nan 0.000 0.447 330 E N 0.059 120.180 120.200 -0.133 0.000 2.017 330 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 330 E C 2.424 179.151 176.600 0.211 0.000 0.997 330 E CA 1.715 57.905 56.400 -0.349 0.000 0.804 330 E CB -0.320 29.006 29.700 -0.624 0.000 0.757 330 E HN 0.494 nan 8.360 nan 0.000 0.448 331 S N 1.139 116.996 115.700 0.262 0.000 2.374 331 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 331 S C 1.924 176.754 174.600 0.384 0.000 1.037 331 S CA 0.880 59.334 58.200 0.424 0.000 1.024 331 S CB -0.290 63.205 63.200 0.491 0.000 0.861 331 S HN 0.132 nan 8.310 nan 0.000 0.456 332 L N 1.839 123.220 121.223 0.263 0.000 2.046 332 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 332 L C 2.353 179.337 176.870 0.190 0.000 1.077 332 L CA 1.931 56.894 54.840 0.204 0.000 0.747 332 L CB -1.246 40.894 42.059 0.135 0.000 0.896 332 L HN 0.247 nan 8.230 nan 0.000 0.432 333 A N -0.899 122.074 122.820 0.255 0.000 1.858 333 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 333 A C 2.226 179.939 177.584 0.215 0.000 1.190 333 A CA 2.082 54.294 52.037 0.292 0.000 0.617 333 A CB -0.557 18.798 19.000 0.591 0.000 0.827 333 A HN 0.451 nan 8.150 nan 0.000 0.443 334 M N -1.529 118.263 119.600 0.320 0.000 2.089 334 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 334 M C 2.161 178.437 176.300 -0.041 0.000 1.071 334 M CA 1.721 57.150 55.300 0.216 0.000 1.096 334 M CB -1.447 31.389 32.600 0.394 0.000 1.330 334 M HN 0.568 nan 8.290 nan 0.000 0.403 335 F N 1.206 120.921 119.950 -0.392 0.000 2.065 335 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 335 F C 2.111 177.578 175.800 -0.555 0.000 1.112 335 F CA 1.680 59.090 58.000 -0.984 0.000 1.212 335 F CB -0.685 37.833 39.000 -0.803 0.000 0.975 335 F HN 0.031 nan 8.300 nan 0.000 0.476 336 L N 0.062 120.956 121.223 -0.550 0.000 2.083 336 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 336 L C 2.862 179.461 176.870 -0.452 0.000 1.083 336 L CA 1.360 55.837 54.840 -0.604 0.000 0.752 336 L CB -1.527 40.322 42.059 -0.350 0.000 0.899 336 L HN 0.352 nan 8.230 nan 0.000 0.433 337 G N -0.526 108.120 108.800 -0.256 0.000 2.476 337 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 337 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 337 G C 1.445 176.236 174.900 -0.181 0.000 1.164 337 G CA 0.755 45.774 45.100 -0.136 0.000 0.768 337 G HN 0.413 nan 8.290 nan 0.000 0.560 338 E N 0.181 120.238 120.200 -0.237 0.000 2.031 338 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 338 E C 2.645 179.013 176.600 -0.386 0.000 0.994 338 E CA 0.638 56.874 56.400 -0.274 0.000 0.800 338 E CB -0.296 29.277 29.700 -0.212 0.000 0.752 338 E HN 0.389 nan 8.360 nan 0.000 0.447 339 L N 1.414 122.312 121.223 -0.542 0.000 2.137 339 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 339 L C 2.683 179.247 176.870 -0.511 0.000 1.085 339 L CA 1.424 55.942 54.840 -0.538 0.000 0.760 339 L CB -0.752 40.896 42.059 -0.686 0.000 0.893 339 L HN 0.203 nan 8.230 nan 0.000 0.434 340 S N -0.429 114.918 115.700 -0.588 0.000 2.481 340 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 340 S C 1.815 176.154 174.600 -0.434 0.000 0.996 340 S CA 0.447 58.143 58.200 -0.840 0.000 0.942 340 S CB -0.414 62.252 63.200 -0.889 0.000 0.768 340 S HN 0.414 nan 8.310 nan 0.000 0.520 341 L N 0.669 121.702 121.223 -0.317 0.000 2.201 341 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 341 L C 2.336 179.132 176.870 -0.123 0.000 1.105 341 L CA 0.610 55.323 54.840 -0.211 0.000 0.775 341 L CB -0.563 41.328 42.059 -0.281 0.000 0.913 341 L HN 0.289 nan 8.230 nan 0.000 0.440 342 I N -0.624 119.859 120.570 -0.145 0.000 2.315 342 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 342 I C 0.306 176.438 176.117 0.026 0.000 1.117 342 I CA 1.226 62.484 61.300 -0.069 0.000 1.404 342 I CB -0.616 37.288 38.000 -0.160 0.000 1.071 342 I HN 0.190 nan 8.210 nan 0.000 0.419 343 D N 0.915 121.352 120.400 0.061 0.000 2.460 343 D HA 0.386 5.026 4.640 -0.000 0.000 0.232 343 D C 0.974 177.391 176.300 0.194 0.000 1.079 343 D CA -0.011 54.093 54.000 0.172 0.000 0.864 343 D CB 2.039 43.010 40.800 0.284 0.000 1.048 343 D HN 0.006 nan 8.370 nan 0.000 0.523 344 A N 3.209 126.080 122.820 0.084 0.000 1.968 344 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 344 A C 1.541 179.111 177.584 -0.024 0.000 1.169 344 A CA 0.887 52.944 52.037 0.033 0.000 0.638 344 A CB -0.081 18.886 19.000 -0.055 0.000 0.812 344 A HN 0.537 nan 8.150 nan 0.000 0.446 345 D N 0.342 120.721 120.400 -0.036 0.000 6.235 345 D HA -0.278 4.362 4.640 -0.000 0.000 0.293 345 D C -0.283 175.935 176.300 -0.136 0.000 1.817 345 D CA 2.425 56.380 54.000 -0.075 0.000 0.850 345 D CB -1.804 38.975 40.800 -0.034 0.000 0.721 345 D HN 0.573 nan 8.370 nan 0.000 0.899 346 P HA 0.092 nan 4.420 nan 0.000 0.332 346 P C 1.448 178.549 177.300 -0.332 0.000 1.067 346 P CA 0.111 63.024 63.100 -0.311 0.000 1.316 346 P CB -0.042 31.421 31.700 -0.395 0.000 1.222 347 Y N 0.776 121.051 120.300 -0.043 0.000 2.173 347 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 347 Y C 2.262 178.155 175.900 -0.011 0.000 1.192 347 Y CA 1.063 59.197 58.100 0.056 0.000 1.176 347 Y CB -1.470 37.034 38.460 0.073 0.000 0.969 347 Y HN -0.114 nan 8.280 nan 0.000 0.519 348 L N 0.753 122.015 121.223 0.065 0.000 2.450 348 L HA -0.172 4.168 4.340 -0.000 0.000 0.224 348 L C 2.179 179.008 176.870 -0.068 0.000 1.149 348 L CA 1.551 56.405 54.840 0.024 0.000 0.816 348 L CB -0.680 41.388 42.059 0.015 0.000 0.932 348 L HN 0.287 nan 8.230 nan 0.000 0.449 349 K N -1.979 118.280 120.400 -0.235 0.000 2.487 349 K HA -0.063 4.257 4.320 -0.000 0.000 0.192 349 K C -0.630 175.726 176.600 -0.407 0.000 1.027 349 K CA 0.205 56.277 56.287 -0.357 0.000 1.054 349 K CB 0.056 32.280 32.500 -0.460 0.000 0.824 349 K HN 0.092 nan 8.250 nan 0.000 0.510 350 Y N 0.916 121.211 120.300 -0.010 0.000 2.429 350 Y HA 0.366 4.916 4.550 -0.000 0.000 0.342 350 Y C 0.090 175.980 175.900 -0.016 0.000 1.004 350 Y CA -1.408 56.677 58.100 -0.024 0.000 1.075 350 Y CB 1.319 39.776 38.460 -0.005 0.000 1.214 350 Y HN -0.193 nan 8.280 nan 0.000 0.455 351 L N 4.527 125.823 121.223 0.121 0.000 2.439 351 L HA 0.174 4.513 4.340 -0.000 0.000 0.269 351 L C -1.382 175.500 176.870 0.020 0.000 1.179 351 L CA -1.594 53.271 54.840 0.042 0.000 0.828 351 L CB 0.573 42.631 42.059 -0.001 0.000 1.106 351 L HN 0.460 nan 8.230 nan 0.000 0.467 352 P HA -0.176 nan 4.420 nan 0.000 0.218 352 P C 1.511 178.746 177.300 -0.108 0.000 1.148 352 P CA 1.278 64.391 63.100 0.021 0.000 0.822 352 P CB 0.129 31.907 31.700 0.131 0.000 0.784 353 S N -1.737 113.708 115.700 -0.426 0.000 2.428 353 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 353 S C 1.902 176.517 174.600 0.026 0.000 1.014 353 S CA 0.828 58.659 58.200 -0.615 0.000 0.957 353 S CB -1.385 61.087 63.200 -1.214 0.000 0.784 353 S HN -0.030 nan 8.310 nan 0.000 0.499 354 V N 1.408 121.294 119.914 -0.047 0.000 2.535 354 V HA 0.086 4.206 4.120 -0.000 0.000 0.246 354 V C 2.352 178.333 176.094 -0.188 0.000 1.045 354 V CA 1.196 63.378 62.300 -0.196 0.000 1.058 354 V CB -0.486 31.142 31.823 -0.325 0.000 0.689 354 V HN 0.471 nan 8.190 nan 0.000 0.461 355 I N 0.382 120.887 120.570 -0.108 0.000 2.163 355 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 355 I C 2.695 178.801 176.117 -0.019 0.000 1.081 355 I CA 1.478 62.725 61.300 -0.088 0.000 1.353 355 I CB -0.530 37.463 38.000 -0.012 0.000 1.054 355 I HN 0.287 nan 8.210 nan 0.000 0.407 356 A N 0.939 123.794 122.820 0.058 0.000 1.892 356 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 356 A C 2.401 180.177 177.584 0.319 0.000 1.188 356 A CA 2.125 54.258 52.037 0.160 0.000 0.631 356 A CB -1.584 17.476 19.000 0.099 0.000 0.822 356 A HN 0.487 nan 8.150 nan 0.000 0.447 357 G N -0.447 108.532 108.800 0.299 0.000 2.545 357 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 357 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 357 G C 1.837 176.591 174.900 -0.243 0.000 1.218 357 G CA 2.006 47.047 45.100 -0.098 0.000 0.787 357 G HN 0.977 nan 8.290 nan 0.000 0.571 358 A N 1.030 123.705 122.820 -0.242 0.000 1.917 358 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 358 A C 2.808 180.372 177.584 -0.034 0.000 1.182 358 A CA 2.742 54.656 52.037 -0.206 0.000 0.633 358 A CB -0.824 18.032 19.000 -0.240 0.000 0.819 358 A HN 1.005 nan 8.150 nan 0.000 0.448 359 A N -1.834 121.011 122.820 0.041 0.000 1.968 359 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 359 A C 1.990 179.719 177.584 0.241 0.000 1.169 359 A CA 1.445 53.541 52.037 0.098 0.000 0.638 359 A CB -0.569 18.478 19.000 0.079 0.000 0.812 359 A HN 0.603 nan 8.150 nan 0.000 0.446 360 F N 0.092 120.170 119.950 0.213 0.000 2.098 360 F HA -0.072 4.455 4.527 -0.000 0.000 0.294 360 F C 2.145 178.121 175.800 0.293 0.000 1.107 360 F CA 1.889 60.102 58.000 0.355 0.000 1.234 360 F CB -0.825 38.524 39.000 0.581 0.000 1.002 360 F HN 0.477 nan 8.300 nan 0.000 0.472 361 H N -0.108 119.042 119.070 0.134 0.000 2.265 361 H HA -0.227 4.329 4.556 -0.000 0.000 0.293 361 H C 2.324 177.648 175.328 -0.007 0.000 1.089 361 H CA 2.620 58.678 56.048 0.018 0.000 1.244 361 H CB -0.641 29.067 29.762 -0.089 0.000 1.355 361 H HN 0.233 nan 8.280 nan 0.000 0.485 362 L N 0.351 121.610 121.223 0.060 0.000 2.042 362 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 362 L C 2.542 179.458 176.870 0.078 0.000 1.076 362 L CA 1.980 56.865 54.840 0.075 0.000 0.749 362 L CB -1.767 40.347 42.059 0.092 0.000 0.893 362 L HN 0.551 nan 8.230 nan 0.000 0.432 363 A N -0.770 122.071 122.820 0.035 0.000 1.877 363 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 363 A C 2.165 179.734 177.584 -0.027 0.000 1.186 363 A CA 1.291 53.351 52.037 0.038 0.000 0.620 363 A CB -0.674 18.375 19.000 0.081 0.000 0.822 363 A HN 0.356 nan 8.150 nan 0.000 0.443 364 L N -1.610 119.511 121.223 -0.170 0.000 1.955 364 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 364 L C 2.340 179.143 176.870 -0.112 0.000 1.072 364 L CA 2.276 56.979 54.840 -0.229 0.000 0.755 364 L CB -1.671 40.146 42.059 -0.404 0.000 0.888 364 L HN 0.558 nan 8.230 nan 0.000 0.432 365 Y N 0.601 120.725 120.300 -0.293 0.000 2.096 365 Y HA -0.362 4.188 4.550 -0.000 0.000 0.278 365 Y C 2.703 178.552 175.900 -0.085 0.000 1.192 365 Y CA 2.609 60.577 58.100 -0.220 0.000 1.143 365 Y CB -0.584 37.712 38.460 -0.274 0.000 0.963 365 Y HN 0.233 nan 8.280 nan 0.000 0.505 366 T N -1.102 113.513 114.554 0.103 0.000 2.737 366 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 366 T C 1.994 176.706 174.700 0.021 0.000 1.038 366 T CA 1.741 63.899 62.100 0.097 0.000 1.144 366 T CB -0.576 68.435 68.868 0.237 0.000 0.866 366 T HN 0.168 nan 8.240 nan 0.000 0.434 367 V N 1.282 121.199 119.914 0.006 0.000 2.599 367 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 367 V C 2.386 178.451 176.094 -0.049 0.000 1.046 367 V CA 1.779 64.072 62.300 -0.012 0.000 1.065 367 V CB -0.214 31.606 31.823 -0.005 0.000 0.703 367 V HN 0.705 nan 8.190 nan 0.000 0.464 368 T N -3.848 110.660 114.554 -0.077 0.000 3.209 368 T HA 0.355 4.705 4.350 -0.000 0.000 0.295 368 T C 1.382 176.010 174.700 -0.119 0.000 0.977 368 T CA 0.731 62.781 62.100 -0.083 0.000 0.922 368 T CB 0.690 69.517 68.868 -0.068 0.000 1.152 368 T HN 0.819 nan 8.240 nan 0.000 0.527 369 G N 1.487 110.173 108.800 -0.191 0.000 2.180 369 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 369 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 369 G C -0.052 174.729 174.900 -0.200 0.000 0.989 369 G CA 0.774 45.692 45.100 -0.304 0.000 0.692 369 G HN 0.716 nan 8.290 nan 0.000 0.526 370 Q N -0.528 119.204 119.800 -0.114 0.000 2.237 370 Q HA 0.722 5.062 4.340 -0.000 0.000 0.219 370 Q C 0.529 176.525 176.000 -0.006 0.000 0.999 370 Q CA -0.114 55.667 55.803 -0.037 0.000 0.959 370 Q CB 1.157 29.871 28.738 -0.041 0.000 1.173 370 Q HN 0.296 nan 8.270 nan 0.000 0.527 371 S N -0.957 114.783 115.700 0.066 0.000 2.894 371 S HA 0.367 4.836 4.470 -0.000 0.000 0.298 371 S C -1.605 173.180 174.600 0.309 0.000 1.054 371 S CA -0.809 57.491 58.200 0.167 0.000 0.903 371 S CB 0.520 63.944 63.200 0.373 0.000 1.356 371 S HN 0.639 nan 8.310 nan 0.000 0.626 372 W N 4.353 125.837 121.300 0.307 0.000 2.357 372 W HA 0.337 4.997 4.660 -0.000 0.000 0.317 372 W C -2.922 173.703 176.519 0.178 0.000 1.101 372 W CA -2.382 55.131 57.345 0.279 0.000 1.380 372 W CB 0.118 29.727 29.460 0.248 0.000 1.266 372 W HN 0.329 nan 8.180 nan 0.000 0.419 373 P HA -0.188 nan 4.420 nan 0.000 0.263 373 P C 0.713 177.829 177.300 -0.307 0.000 1.175 373 P CA 0.897 63.900 63.100 -0.162 0.000 0.761 373 P CB 0.629 32.254 31.700 -0.125 0.000 0.794 374 E N 2.189 122.313 120.200 -0.126 0.000 2.209 374 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 374 E C 1.439 177.960 176.600 -0.133 0.000 0.993 374 E CA 1.635 57.975 56.400 -0.100 0.000 0.819 374 E CB -0.061 29.622 29.700 -0.028 0.000 0.745 374 E HN 0.507 nan 8.360 nan 0.000 0.477 375 S N -0.188 115.441 115.700 -0.118 0.000 2.436 375 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 375 S C 1.947 176.422 174.600 -0.208 0.000 1.014 375 S CA 0.446 58.609 58.200 -0.061 0.000 0.950 375 S CB -0.169 63.078 63.200 0.078 0.000 0.784 375 S HN 0.270 nan 8.310 nan 0.000 0.504 376 L N 0.575 121.493 121.223 -0.508 0.000 2.209 376 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 376 L C 2.435 178.896 176.870 -0.681 0.000 1.094 376 L CA 0.636 54.937 54.840 -0.898 0.000 0.790 376 L CB -0.465 40.623 42.059 -1.619 0.000 0.932 376 L HN 0.281 nan 8.230 nan 0.000 0.447 377 I N 0.452 120.670 120.570 -0.587 0.000 2.151 377 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 377 I C 2.768 178.840 176.117 -0.076 0.000 1.080 377 I CA 1.724 62.932 61.300 -0.152 0.000 1.339 377 I CB -0.259 37.710 38.000 -0.050 0.000 1.039 377 I HN 0.362 nan 8.210 nan 0.000 0.409 378 R N 0.811 121.250 120.500 -0.102 0.000 2.093 378 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 378 R C 2.205 178.472 176.300 -0.056 0.000 1.101 378 R CA 0.823 56.894 56.100 -0.048 0.000 0.979 378 R CB -0.516 29.769 30.300 -0.026 0.000 0.877 378 R HN 0.281 nan 8.270 nan 0.000 0.441 379 K N 1.646 121.976 120.400 -0.116 0.000 2.002 379 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 379 K C 1.736 178.281 176.600 -0.092 0.000 1.048 379 K CA 2.164 58.375 56.287 -0.127 0.000 0.930 379 K CB -0.099 32.245 32.500 -0.260 0.000 0.714 379 K HN 0.364 nan 8.250 nan 0.000 0.438 380 T N -3.588 110.882 114.554 -0.141 0.000 3.065 380 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 380 T C 1.337 175.891 174.700 -0.243 0.000 1.099 380 T CA 0.561 62.573 62.100 -0.146 0.000 1.063 380 T CB 0.328 69.042 68.868 -0.257 0.000 0.948 380 T HN 0.454 nan 8.240 nan 0.000 0.506 381 G N 0.909 109.675 108.800 -0.056 0.000 2.196 381 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.268 381 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.268 381 G C -0.212 174.805 174.900 0.195 0.000 0.975 381 G CA 0.299 45.425 45.100 0.044 0.000 0.648 381 G HN 0.590 nan 8.290 nan 0.000 0.538 382 Y N 2.018 122.422 120.300 0.173 0.000 2.336 382 Y HA 0.523 5.073 4.550 -0.000 0.000 0.335 382 Y C 1.379 177.439 175.900 0.267 0.000 1.046 382 Y CA -0.869 57.334 58.100 0.172 0.000 1.198 382 Y CB 0.693 39.251 38.460 0.163 0.000 1.182 382 Y HN 0.296 nan 8.280 nan 0.000 0.502 383 T N 0.347 115.071 114.554 0.283 0.000 2.899 383 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 383 T C 1.135 175.878 174.700 0.073 0.000 1.004 383 T CA -0.836 61.394 62.100 0.217 0.000 1.043 383 T CB 1.117 70.050 68.868 0.108 0.000 1.013 383 T HN 0.461 nan 8.240 nan 0.000 0.518 384 L N 0.789 122.051 121.223 0.066 0.000 2.079 384 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 384 L C 2.472 179.220 176.870 -0.203 0.000 1.081 384 L CA 2.074 56.806 54.840 -0.181 0.000 0.752 384 L CB -1.609 40.375 42.059 -0.125 0.000 0.896 384 L HN 0.994 nan 8.230 nan 0.000 0.433 385 E N 0.060 120.202 120.200 -0.097 0.000 2.021 385 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 385 E C 2.336 178.862 176.600 -0.124 0.000 1.015 385 E CA 2.276 58.620 56.400 -0.093 0.000 0.824 385 E CB -0.620 29.057 29.700 -0.039 0.000 0.762 385 E HN 0.661 nan 8.360 nan 0.000 0.454 386 S N 0.023 115.661 115.700 -0.103 0.000 2.402 386 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 386 S C 2.094 176.542 174.600 -0.253 0.000 1.030 386 S CA 1.540 59.655 58.200 -0.143 0.000 1.003 386 S CB -0.675 62.462 63.200 -0.104 0.000 0.813 386 S HN 0.369 nan 8.310 nan 0.000 0.477 387 L N 0.962 121.992 121.223 -0.321 0.000 2.240 387 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 387 L C 2.688 179.350 176.870 -0.348 0.000 1.106 387 L CA 1.035 55.624 54.840 -0.417 0.000 0.793 387 L CB -0.512 41.208 42.059 -0.565 0.000 0.927 387 L HN 0.341 nan 8.230 nan 0.000 0.446 388 K N 0.998 121.231 120.400 -0.278 0.000 2.107 388 K HA -0.220 4.100 4.320 -0.000 0.000 0.211 388 K C -0.613 175.887 176.600 -0.166 0.000 1.049 388 K CA 1.971 58.126 56.287 -0.220 0.000 0.927 388 K CB -0.758 31.644 32.500 -0.164 0.000 0.714 388 K HN 0.185 nan 8.250 nan 0.000 0.452 389 P HA -0.104 nan 4.420 nan 0.000 0.216 389 P C 1.442 178.681 177.300 -0.103 0.000 1.153 389 P CA 0.989 64.051 63.100 -0.063 0.000 0.848 389 P CB -0.072 31.632 31.700 0.008 0.000 0.787 390 C N -1.200 117.890 119.300 -0.349 0.000 2.440 390 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 390 C C 2.490 177.286 174.990 -0.323 0.000 1.295 390 C CA 0.417 58.984 59.018 -0.752 0.000 1.738 390 C CB -1.981 25.057 27.740 -1.171 0.000 1.987 390 C HN 0.072 nan 8.230 nan 0.000 0.492 391 L N 1.012 122.079 121.223 -0.258 0.000 2.042 391 L HA -0.127 4.212 4.340 -0.000 0.000 0.210 391 L C 2.488 179.337 176.870 -0.034 0.000 1.076 391 L CA 2.091 56.834 54.840 -0.163 0.000 0.749 391 L CB -0.687 41.225 42.059 -0.244 0.000 0.893 391 L HN 0.326 nan 8.230 nan 0.000 0.432 392 M N -1.597 117.989 119.600 -0.023 0.000 2.099 392 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 392 M C 1.808 178.160 176.300 0.087 0.000 1.067 392 M CA 1.424 56.769 55.300 0.075 0.000 1.124 392 M CB -1.258 31.365 32.600 0.039 0.000 1.353 392 M HN 0.155 nan 8.290 nan 0.000 0.410 393 D N 0.881 121.304 120.400 0.037 0.000 2.263 393 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 393 D C 1.589 177.964 176.300 0.125 0.000 0.971 393 D CA 0.619 54.627 54.000 0.012 0.000 0.867 393 D CB -0.065 40.726 40.800 -0.015 0.000 0.929 393 D HN 0.116 nan 8.370 nan 0.000 0.492 394 L N -0.460 120.882 121.223 0.198 0.000 2.448 394 L HA 0.013 4.353 4.340 -0.000 0.000 0.184 394 L C 1.884 178.908 176.870 0.258 0.000 1.310 394 L CA 1.209 56.216 54.840 0.277 0.000 2.940 394 L CB -0.830 41.311 42.059 0.138 0.000 2.857 394 L HN 0.253 nan 8.230 nan 0.000 1.053 395 H N -1.493 117.659 119.070 0.136 0.000 1.564 395 H HA -0.441 4.114 4.556 -0.000 0.000 0.090 395 H C 2.052 177.470 175.328 0.150 0.000 0.511 395 H CA 2.059 58.200 56.048 0.154 0.000 1.893 395 H CB -0.583 29.229 29.762 0.082 0.000 2.245 395 H HN 0.568 nan 8.280 nan 0.000 0.960 396 Q N -0.048 119.749 119.800 -0.005 0.000 2.061 396 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 396 Q C 2.389 178.429 176.000 0.067 0.000 0.984 396 Q CA 2.775 58.550 55.803 -0.048 0.000 0.846 396 Q CB -0.243 28.490 28.738 -0.008 0.000 0.902 396 Q HN 0.596 nan 8.270 nan 0.000 0.421 397 T N -0.184 114.459 114.554 0.149 0.000 2.746 397 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 397 T C 1.266 176.074 174.700 0.181 0.000 1.039 397 T CA 1.332 63.528 62.100 0.160 0.000 1.142 397 T CB -0.522 68.454 68.868 0.180 0.000 0.866 397 T HN 0.327 nan 8.240 nan 0.000 0.444 398 Y N 1.822 122.154 120.300 0.053 0.000 2.145 398 Y HA -0.045 4.505 4.550 -0.000 0.000 0.286 398 Y C 2.059 178.016 175.900 0.094 0.000 1.145 398 Y CA 0.671 58.823 58.100 0.087 0.000 1.148 398 Y CB -0.932 37.614 38.460 0.142 0.000 0.981 398 Y HN 0.182 nan 8.280 nan 0.000 0.507 399 L N -0.226 121.061 121.223 0.107 0.000 2.017 399 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 399 L C 2.049 178.946 176.870 0.044 0.000 1.073 399 L CA 1.943 56.774 54.840 -0.016 0.000 0.745 399 L CB -0.451 41.558 42.059 -0.084 0.000 0.894 399 L HN 0.005 nan 8.230 nan 0.000 0.432 400 K N -0.191 120.257 120.400 0.079 0.000 2.458 400 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 400 K C 1.900 178.589 176.600 0.148 0.000 1.024 400 K CA 0.438 56.782 56.287 0.095 0.000 1.108 400 K CB 0.096 32.651 32.500 0.093 0.000 0.846 400 K HN 0.206 nan 8.250 nan 0.000 0.518 401 A N 2.337 125.258 122.820 0.169 0.000 1.940 401 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 401 A C -0.580 177.117 177.584 0.188 0.000 1.176 401 A CA 1.239 53.391 52.037 0.191 0.000 0.631 401 A CB -1.160 17.985 19.000 0.242 0.000 0.814 401 A HN 0.158 nan 8.150 nan 0.000 0.446 402 P HA -0.095 nan 4.420 nan 0.000 0.220 402 P C 1.109 178.474 177.300 0.108 0.000 1.148 402 P CA 1.100 64.274 63.100 0.123 0.000 0.803 402 P CB 0.040 31.794 31.700 0.090 0.000 0.782 403 Q N -2.357 117.505 119.800 0.105 0.000 2.389 403 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 403 Q C 0.498 176.548 176.000 0.083 0.000 0.944 403 Q CA 0.364 56.212 55.803 0.075 0.000 0.908 403 Q CB -1.160 27.608 28.738 0.049 0.000 1.002 403 Q HN 0.411 nan 8.270 nan 0.000 0.493 404 H N -0.660 118.443 119.070 0.055 0.000 2.928 404 H HA 0.150 4.705 4.556 -0.000 0.000 0.338 404 H C 1.016 176.375 175.328 0.050 0.000 1.047 404 H CA 0.430 56.509 56.048 0.051 0.000 1.435 404 H CB 1.033 30.828 29.762 0.055 0.000 1.428 404 H HN 0.204 nan 8.280 nan 0.000 0.590 405 A N 3.800 126.568 122.820 -0.086 0.000 2.019 405 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 405 A C 0.770 178.438 177.584 0.140 0.000 1.164 405 A CA 0.922 52.967 52.037 0.014 0.000 0.644 405 A CB -0.028 18.939 19.000 -0.055 0.000 0.805 405 A HN 0.715 nan 8.150 nan 0.000 0.449 406 Q N -0.229 119.771 119.800 0.333 0.000 2.278 406 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 406 Q C -0.026 176.102 176.000 0.212 0.000 0.928 406 Q CA 0.069 56.040 55.803 0.279 0.000 0.932 406 Q CB 1.403 30.321 28.738 0.301 0.000 1.221 406 Q HN 0.318 nan 8.270 nan 0.000 0.434 407 Q N 0.579 120.470 119.800 0.152 0.000 2.064 407 Q HA 0.203 4.543 4.340 -0.000 0.000 0.213 407 Q C 0.237 176.316 176.000 0.131 0.000 0.779 407 Q CA 0.075 55.962 55.803 0.140 0.000 1.032 407 Q CB 1.063 29.879 28.738 0.131 0.000 1.203 407 Q HN 0.557 nan 8.270 nan 0.000 0.457 408 S N 0.249 116.021 115.700 0.120 0.000 2.428 408 S HA 0.049 4.519 4.470 -0.000 0.000 0.230 408 S C 1.857 176.544 174.600 0.145 0.000 1.014 408 S CA 0.561 58.832 58.200 0.119 0.000 0.957 408 S CB 0.217 63.480 63.200 0.104 0.000 0.784 408 S HN 0.304 nan 8.310 nan 0.000 0.499 409 I N 1.207 121.869 120.570 0.154 0.000 2.206 409 I HA -0.099 4.071 4.170 -0.000 0.000 0.239 409 I C 2.673 179.033 176.117 0.404 0.000 1.078 409 I CA 0.941 62.384 61.300 0.237 0.000 1.367 409 I CB -0.215 37.830 38.000 0.075 0.000 1.078 409 I HN 0.112 nan 8.210 nan 0.000 0.413 410 R N 0.666 121.404 120.500 0.397 0.000 2.119 410 R HA -0.217 4.123 4.340 -0.000 0.000 0.246 410 R C 2.221 178.635 176.300 0.190 0.000 1.146 410 R CA 1.677 57.977 56.100 0.333 0.000 0.962 410 R CB -0.268 30.190 30.300 0.264 0.000 0.863 410 R HN 0.430 nan 8.270 nan 0.000 0.442 411 E N 0.361 120.663 120.200 0.171 0.000 2.047 411 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 411 E C 1.895 178.569 176.600 0.123 0.000 0.987 411 E CA 1.030 57.504 56.400 0.122 0.000 0.799 411 E CB -0.152 29.611 29.700 0.104 0.000 0.752 411 E HN 0.313 nan 8.360 nan 0.000 0.449 412 K N 0.518 121.013 120.400 0.159 0.000 2.044 412 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 412 K C 1.449 178.076 176.600 0.046 0.000 1.049 412 K CA 1.330 57.687 56.287 0.117 0.000 0.927 412 K CB -0.254 32.327 32.500 0.135 0.000 0.713 412 K HN 0.047 nan 8.250 nan 0.000 0.443 413 Y N 0.877 121.164 120.300 -0.021 0.000 2.471 413 Y HA 0.092 4.642 4.550 -0.000 0.000 0.321 413 Y C 1.242 177.092 175.900 -0.083 0.000 1.195 413 Y CA 0.401 58.429 58.100 -0.120 0.000 1.272 413 Y CB 0.272 38.518 38.460 -0.356 0.000 1.097 413 Y HN 0.066 nan 8.280 nan 0.000 0.507 414 K N -0.466 119.969 120.400 0.058 0.000 2.334 414 K HA 0.006 4.326 4.320 -0.000 0.000 0.195 414 K C 0.843 177.464 176.600 0.036 0.000 1.045 414 K CA -0.090 56.218 56.287 0.035 0.000 1.004 414 K CB 0.246 32.768 32.500 0.037 0.000 0.837 414 K HN 0.271 nan 8.250 nan 0.000 0.510 415 N N 0.531 119.258 118.700 0.045 0.000 2.297 415 N HA -0.089 4.651 4.740 -0.000 0.000 0.232 415 N C 1.147 176.619 175.510 -0.062 0.000 1.311 415 N CA 0.398 53.444 53.050 -0.006 0.000 0.897 415 N CB 0.863 39.343 38.487 -0.012 0.000 1.137 415 N HN 0.031 nan 8.380 nan 0.000 0.449 416 S N 1.354 116.991 115.700 -0.105 0.000 2.368 416 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 416 S C 1.814 176.230 174.600 -0.306 0.000 1.029 416 S CA 1.289 59.409 58.200 -0.132 0.000 0.988 416 S CB -0.293 62.849 63.200 -0.097 0.000 0.838 416 S HN 0.760 nan 8.310 nan 0.000 0.462 417 K N 0.297 120.464 120.400 -0.389 0.000 2.228 417 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 417 K C 0.401 176.437 176.600 -0.940 0.000 1.045 417 K CA 1.577 57.473 56.287 -0.652 0.000 0.931 417 K CB -0.343 31.734 32.500 -0.705 0.000 0.727 417 K HN 0.602 nan 8.250 nan 0.000 0.458 418 Y N 0.166 120.233 120.300 -0.388 0.000 2.720 418 Y HA 0.237 4.787 4.550 -0.000 0.000 0.268 418 Y C -0.498 175.293 175.900 -0.180 0.000 1.142 418 Y CA -0.684 57.219 58.100 -0.329 0.000 1.193 418 Y CB -0.007 38.251 38.460 -0.336 0.000 1.176 418 Y HN 0.144 nan 8.280 nan 0.000 0.542 419 H N -1.106 117.998 119.070 0.056 0.000 2.776 419 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 419 H C 1.746 177.105 175.328 0.052 0.000 1.161 419 H CA 0.771 56.846 56.048 0.046 0.000 1.147 419 H CB -1.610 28.185 29.762 0.054 0.000 1.366 419 H HN 0.674 nan 8.280 nan 0.000 0.397 420 G N -0.670 108.194 108.800 0.107 0.000 2.244 420 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.274 420 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.274 420 G C 1.422 176.352 174.900 0.050 0.000 1.002 420 G CA 1.293 46.434 45.100 0.068 0.000 0.740 420 G HN 0.582 nan 8.290 nan 0.000 0.516 421 V N 0.673 120.638 119.914 0.084 0.000 2.363 421 V HA -0.308 3.812 4.120 -0.000 0.000 0.254 421 V C 2.973 178.981 176.094 -0.144 0.000 1.074 421 V CA 3.010 65.326 62.300 0.026 0.000 1.069 421 V CB -1.291 30.585 31.823 0.087 0.000 0.659 421 V HN 1.072 nan 8.190 nan 0.000 0.455 422 S N 0.468 115.982 115.700 -0.309 0.000 2.469 422 S HA -0.048 4.422 4.470 -0.000 0.000 0.238 422 S C 1.746 176.274 174.600 -0.120 0.000 0.998 422 S CA 1.519 59.422 58.200 -0.495 0.000 0.957 422 S CB -0.632 62.301 63.200 -0.445 0.000 0.764 422 S HN 0.613 nan 8.310 nan 0.000 0.514 423 L N 0.017 121.219 121.223 -0.035 0.000 2.375 423 L HA 0.210 4.550 4.340 -0.000 0.000 0.215 423 L C 0.448 177.345 176.870 0.044 0.000 1.108 423 L CA -0.240 54.611 54.840 0.019 0.000 0.830 423 L CB -0.474 41.598 42.059 0.022 0.000 0.959 423 L HN 0.234 nan 8.230 nan 0.000 0.457 424 L N 0.468 121.729 121.223 0.062 0.000 2.503 424 L HA -0.105 4.235 4.340 -0.000 0.000 0.287 424 L C 0.275 177.198 176.870 0.088 0.000 1.252 424 L CA 0.781 55.676 54.840 0.092 0.000 0.835 424 L CB -0.459 41.686 42.059 0.143 0.000 1.099 424 L HN 0.107 nan 8.230 nan 0.000 0.516 425 N N 2.424 121.148 118.700 0.039 0.000 2.419 425 N HA 0.398 5.138 4.740 -0.000 0.000 0.277 425 N C -2.321 173.114 175.510 -0.126 0.000 1.006 425 N CA -1.059 51.967 53.050 -0.041 0.000 0.923 425 N CB 1.016 39.489 38.487 -0.023 0.000 1.140 425 N HN 0.446 nan 8.380 nan 0.000 0.488 426 P HA 0.249 nan 4.420 nan 0.000 0.272 426 P C -2.654 174.562 177.300 -0.140 0.000 1.240 426 P CA -0.969 61.804 63.100 -0.544 0.000 0.791 426 P CB 0.065 31.162 31.700 -1.004 0.000 0.978 427 P HA 0.178 nan 4.420 nan 0.000 0.274 427 P C 0.633 178.009 177.300 0.127 0.000 1.246 427 P CA -0.052 63.102 63.100 0.090 0.000 0.795 427 P CB 0.595 32.406 31.700 0.186 0.000 1.006 428 E N -0.722 119.549 120.200 0.119 0.000 2.190 428 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 428 E C 0.355 177.087 176.600 0.221 0.000 0.978 428 E CA 0.873 57.346 56.400 0.121 0.000 0.839 428 E CB 0.004 29.743 29.700 0.064 0.000 0.787 428 E HN 0.594 nan 8.360 nan 0.000 0.473 429 T N -2.447 112.235 114.554 0.213 0.000 2.864 429 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 429 T C 0.556 175.332 174.700 0.126 0.000 1.082 429 T CA -0.809 61.418 62.100 0.212 0.000 1.009 429 T CB 1.419 70.372 68.868 0.142 0.000 1.234 429 T HN -0.070 nan 8.240 nan 0.000 0.526 430 L N -0.056 121.166 121.223 -0.002 0.000 2.672 430 L HA 0.361 4.701 4.340 -0.000 0.000 0.236 430 L C 0.865 177.691 176.870 -0.074 0.000 1.092 430 L CA -0.075 54.659 54.840 -0.177 0.000 0.887 430 L CB -0.058 41.752 42.059 -0.416 0.000 1.168 430 L HN 0.809 nan 8.230 nan 0.000 0.502 431 N N 1.353 120.079 118.700 0.043 0.000 2.735 431 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 431 N C -0.337 175.177 175.510 0.006 0.000 1.083 431 N CA 0.737 53.829 53.050 0.069 0.000 0.703 431 N CB -0.952 37.642 38.487 0.177 0.000 1.005 431 N HN 0.269 nan 8.380 nan 0.000 0.550 432 L N 0.000 121.191 121.223 -0.053 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 432 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502