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 3ly5_1_A DATA FIRST_RESID 171 DATA SEQUENCE TGAFEDTSFX XXXXLVNENT LKAIKEMGFT NMTEIQHKSI RPLLEGRDLL DATA SEQUENCE AAAKTGSGKT LAFLIPAVEL IVKLRFMPRN GTGVLILSPT RELAMQTFGV DATA SEQUENCE LKELMTHHVH TYGLIMGGSN RSAEAQKLGN GINIIVATPG RLLDHMQNTP DATA SEQUENCE GFMYKNLQCL VIDEADRILD VGFEEELKQI IKLLPTRRQT MLFSATQTRK DATA SEQUENCE VEDLARISLK KEPLYV 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 171 T HA 0.000 nan 4.350 nan 0.000 0.228 171 T C 0.000 174.677 174.700 -0.038 0.000 1.109 171 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 171 T CB 0.000 68.870 68.868 0.003 0.000 0.612 172 G N 1.939 110.649 108.800 -0.149 0.000 3.279 172 G HA2 0.512 4.490 3.960 0.030 0.000 0.230 172 G HA3 0.512 4.490 3.960 0.030 0.000 0.230 172 G C 0.757 175.555 174.900 -0.171 0.000 1.230 172 G CA 0.240 45.231 45.100 -0.182 0.000 0.891 172 G HN 1.006 nan 8.290 nan 0.000 0.518 173 A N -0.586 122.172 122.820 -0.104 0.000 2.296 173 A HA 0.652 4.990 4.320 0.030 0.000 0.264 173 A C 0.652 178.164 177.584 -0.121 0.000 1.097 173 A CA -0.404 51.582 52.037 -0.085 0.000 0.811 173 A CB 0.481 19.487 19.000 0.010 0.000 1.072 173 A HN 0.163 nan 8.150 nan 0.000 0.495 174 F N -0.431 119.542 119.950 0.038 0.000 2.335 174 F HA -0.023 4.520 4.527 0.028 0.000 0.296 174 F C 2.640 178.454 175.800 0.024 0.000 1.091 174 F CA 1.478 59.496 58.000 0.030 0.000 1.399 174 F CB -0.155 38.865 39.000 0.033 0.000 1.067 174 F HN 0.679 nan 8.300 nan 0.000 0.520 175 E N -0.524 119.792 120.200 0.192 0.000 2.274 175 E HA -0.161 4.206 4.350 0.030 0.000 0.194 175 E C 1.191 177.837 176.600 0.076 0.000 0.996 175 E CA 1.142 57.612 56.400 0.116 0.000 0.840 175 E CB -1.247 28.505 29.700 0.086 0.000 0.772 175 E HN 0.692 nan 8.360 nan 0.000 0.491 176 D N -0.145 120.293 120.400 0.063 0.000 2.363 176 D HA -0.044 4.614 4.640 0.030 0.000 0.226 176 D C 0.849 177.173 176.300 0.039 0.000 1.020 176 D CA 0.765 54.790 54.000 0.042 0.000 0.892 176 D CB -0.211 40.608 40.800 0.031 0.000 0.900 176 D HN 0.309 nan 8.370 nan 0.000 0.531 177 T N 0.676 115.265 114.554 0.058 0.000 3.169 177 T HA 0.013 4.381 4.350 0.030 0.000 0.250 177 T C 0.739 175.468 174.700 0.050 0.000 1.111 177 T CA -0.154 61.978 62.100 0.054 0.000 1.010 177 T CB 0.023 68.942 68.868 0.085 0.000 0.984 177 T HN 0.262 nan 8.240 nan 0.000 0.537 178 S N 0.752 116.479 115.700 0.045 0.000 2.513 178 S HA 0.701 5.189 4.470 0.030 0.000 0.276 178 S C 0.312 174.927 174.600 0.025 0.000 1.254 178 S CA -1.175 57.045 58.200 0.035 0.000 1.053 178 S CB 0.037 63.256 63.200 0.032 0.000 0.958 178 S HN 0.340 nan 8.310 nan 0.000 0.491 186 V N -1.631 118.303 119.914 0.033 0.000 2.628 186 V HA 0.859 4.997 4.120 0.030 0.000 0.306 186 V C 0.394 176.517 176.094 0.047 0.000 1.045 186 V CA -0.179 62.144 62.300 0.039 0.000 0.905 186 V CB 0.588 32.440 31.823 0.048 0.000 0.997 186 V HN 1.802 nan 8.190 nan 0.000 0.436 187 N N 2.472 121.206 118.700 0.058 0.000 2.294 187 N HA 0.032 4.790 4.740 0.030 0.000 0.248 187 N C 0.960 176.512 175.510 0.069 0.000 1.242 187 N CA 0.732 53.830 53.050 0.079 0.000 0.848 187 N CB -0.215 38.355 38.487 0.138 0.000 1.084 187 N HN 1.064 nan 8.380 nan 0.000 0.457 188 E N 0.263 120.489 120.200 0.043 0.000 2.118 188 E HA -0.264 4.104 4.350 0.030 0.000 0.195 188 E C 0.724 177.310 176.600 -0.023 0.000 0.992 188 E CA 1.234 57.639 56.400 0.008 0.000 0.804 188 E CB -0.127 29.567 29.700 -0.010 0.000 0.741 188 E HN 0.700 nan 8.360 nan 0.000 0.458 189 N N 0.550 119.235 118.700 -0.025 0.000 2.364 189 N HA -0.080 4.678 4.740 0.030 0.000 0.183 189 N C 1.547 177.009 175.510 -0.079 0.000 1.022 189 N CA 1.617 54.592 53.050 -0.126 0.000 0.883 189 N CB -0.102 38.257 38.487 -0.213 0.000 0.965 189 N HN 0.302 nan 8.380 nan 0.000 0.438 190 T N 1.372 115.960 114.554 0.057 0.000 2.851 190 T HA 0.098 4.466 4.350 0.030 0.000 0.262 190 T C 2.209 176.917 174.700 0.012 0.000 1.043 190 T CA 0.381 62.538 62.100 0.095 0.000 1.140 190 T CB -0.026 68.925 68.868 0.139 0.000 0.872 190 T HN 0.111 nan 8.240 nan 0.000 0.446 191 L N 1.067 122.294 121.223 0.007 0.000 2.093 191 L HA -0.046 4.312 4.340 0.030 0.000 0.208 191 L C 3.264 180.113 176.870 -0.035 0.000 1.085 191 L CA 1.481 56.313 54.840 -0.012 0.000 0.755 191 L CB -0.796 41.278 42.059 0.025 0.000 0.904 191 L HN 0.271 nan 8.230 nan 0.000 0.435 192 K N 0.562 120.936 120.400 -0.044 0.000 2.057 192 K HA -0.061 4.277 4.320 0.030 0.000 0.207 192 K C 2.226 178.826 176.600 -0.001 0.000 1.049 192 K CA 1.522 57.770 56.287 -0.065 0.000 0.931 192 K CB -1.201 31.186 32.500 -0.187 0.000 0.714 192 K HN 0.421 nan 8.250 nan 0.000 0.440 193 A N 1.008 123.858 122.820 0.050 0.000 1.873 193 A HA 0.188 4.526 4.320 0.030 0.000 0.215 193 A C 2.766 180.340 177.584 -0.017 0.000 1.186 193 A CA 2.605 54.680 52.037 0.063 0.000 0.616 193 A CB -0.951 nan 19.000 nan 0.000 0.823 193 A HN 1.126 nan 8.150 nan 0.000 0.442 194 I N -0.126 120.400 120.570 -0.074 0.000 2.361 194 I HA -0.118 4.070 4.170 0.030 0.000 0.251 194 I C 2.414 178.464 176.117 -0.112 0.000 1.133 194 I CA 2.640 63.848 61.300 -0.153 0.000 1.413 194 I CB -1.215 36.566 38.000 -0.365 0.000 1.073 194 I HN 0.527 nan 8.210 nan 0.000 0.424 195 K N -0.070 120.282 120.400 -0.080 0.000 2.155 195 K HA -0.182 4.156 4.320 0.030 0.000 0.203 195 K C 2.024 178.608 176.600 -0.028 0.000 1.052 195 K CA 1.698 57.961 56.287 -0.040 0.000 0.948 195 K CB -0.099 32.389 32.500 -0.021 0.000 0.728 195 K HN 0.778 nan 8.250 nan 0.000 0.448 196 E N -0.070 120.119 120.200 -0.017 0.000 2.435 196 E HA -0.036 4.332 4.350 0.030 0.000 0.195 196 E C 1.650 178.229 176.600 -0.035 0.000 1.029 196 E CA 0.313 56.704 56.400 -0.015 0.000 0.865 196 E CB 0.141 29.851 29.700 0.018 0.000 0.833 196 E HN 0.297 nan 8.360 nan 0.000 0.510 197 M N -0.927 118.659 119.600 -0.024 0.000 2.419 197 M HA 0.023 4.521 4.480 0.030 0.000 0.264 197 M C 1.186 177.367 176.300 -0.198 0.000 1.082 197 M CA 1.018 56.302 55.300 -0.026 0.000 1.119 197 M CB 0.558 33.257 32.600 0.164 0.000 1.398 197 M HN 0.333 nan 8.290 nan 0.000 0.453 198 G N -0.029 108.658 108.800 -0.187 0.000 2.163 198 G HA2 -0.211 3.767 3.960 0.030 0.000 0.213 198 G HA3 -0.211 3.767 3.960 0.030 0.000 0.213 198 G C -0.140 174.556 174.900 -0.341 0.000 0.991 198 G CA -0.660 44.274 45.100 -0.277 0.000 0.653 198 G HN 0.345 nan 8.290 nan 0.000 0.518 199 F N 0.304 120.200 119.950 -0.089 0.000 2.385 199 F HA 0.678 5.221 4.527 0.027 0.000 0.336 199 F C 1.498 177.321 175.800 0.038 0.000 1.100 199 F CA 0.827 58.800 58.000 -0.044 0.000 1.116 199 F CB 1.769 40.653 39.000 -0.193 0.000 1.166 199 F HN 0.146 nan 8.300 nan 0.000 0.511 200 T N 0.493 115.292 114.554 0.409 0.000 3.075 200 T HA 0.243 4.611 4.350 0.030 0.000 0.251 200 T C 0.308 175.295 174.700 0.478 0.000 0.979 200 T CA 0.088 62.407 62.100 0.364 0.000 1.033 200 T CB -0.204 68.769 68.868 0.175 0.000 1.104 200 T HN 0.491 nan 8.240 nan 0.000 0.473 201 N N 0.199 119.114 118.700 0.357 0.000 2.272 201 N HA 0.652 5.410 4.740 0.030 0.000 0.305 201 N C -1.070 174.328 175.510 -0.186 0.000 1.103 201 N CA -0.586 52.477 53.050 0.021 0.000 0.791 201 N CB 2.116 40.610 38.487 0.011 0.000 1.356 201 N HN 0.215 nan 8.380 nan 0.000 0.486 202 M N 1.257 120.508 119.600 -0.581 0.000 2.233 202 M HA 0.190 4.688 4.480 0.030 0.000 0.350 202 M C 0.820 177.008 176.300 -0.187 0.000 1.176 202 M CA -0.456 54.508 55.300 -0.559 0.000 1.150 202 M CB 0.704 32.964 32.600 -0.566 0.000 1.530 202 M HN 0.651 nan 8.290 nan 0.000 0.459 203 T N -1.304 113.197 114.554 -0.087 0.000 2.701 203 T HA 0.116 4.484 4.350 0.030 0.000 0.303 203 T C 0.909 175.600 174.700 -0.015 0.000 1.030 203 T CA -0.420 61.664 62.100 -0.027 0.000 1.010 203 T CB 0.756 69.625 68.868 0.003 0.000 1.007 203 T HN 0.752 nan 8.240 nan 0.000 0.532 204 E N -0.314 119.889 120.200 0.005 0.000 2.023 204 E HA -0.126 4.242 4.350 0.030 0.000 0.196 204 E C 1.970 178.607 176.600 0.061 0.000 1.003 204 E CA 1.354 57.772 56.400 0.030 0.000 0.809 204 E CB -0.248 29.467 29.700 0.025 0.000 0.755 204 E HN 0.688 nan 8.360 nan 0.000 0.449 205 I N 0.895 121.498 120.570 0.055 0.000 2.361 205 I HA -0.328 3.860 4.170 0.030 0.000 0.251 205 I C 2.238 178.395 176.117 0.067 0.000 1.133 205 I CA 1.239 62.585 61.300 0.075 0.000 1.413 205 I CB 0.055 38.119 38.000 0.107 0.000 1.073 205 I HN 0.175 nan 8.210 nan 0.000 0.424 206 Q N -0.355 119.465 119.800 0.034 0.000 2.002 206 Q HA -0.305 4.053 4.340 0.030 0.000 0.204 206 Q C 2.254 178.257 176.000 0.005 0.000 0.988 206 Q CA 2.081 57.886 55.803 0.004 0.000 0.843 206 Q CB -0.460 28.249 28.738 -0.049 0.000 0.908 206 Q HN 0.615 nan 8.270 nan 0.000 0.420 207 H N 0.933 119.951 119.070 -0.087 0.000 2.352 207 H HA -0.112 4.461 4.556 0.029 0.000 0.299 207 H C 1.775 177.080 175.328 -0.039 0.000 1.097 207 H CA 1.531 57.531 56.048 -0.081 0.000 1.311 207 H CB 0.333 30.043 29.762 -0.087 0.000 1.377 207 H HN 0.116 nan 8.280 nan 0.000 0.504 208 K N -0.166 120.248 120.400 0.024 0.000 2.148 208 K HA -0.087 4.251 4.320 0.030 0.000 0.204 208 K C 2.454 179.032 176.600 -0.037 0.000 1.050 208 K CA 1.291 57.571 56.287 -0.013 0.000 0.942 208 K CB 0.043 32.566 32.500 0.039 0.000 0.724 208 K HN 0.171 nan 8.250 nan 0.000 0.446 209 S N 0.389 116.086 115.700 -0.005 0.000 2.460 209 S HA 0.067 4.555 4.470 0.030 0.000 0.226 209 S C 1.950 176.557 174.600 0.012 0.000 1.057 209 S CA -0.091 58.125 58.200 0.027 0.000 0.948 209 S CB 0.011 63.276 63.200 0.109 0.000 0.822 209 S HN 0.124 nan 8.310 nan 0.000 0.512 210 I N 2.130 122.696 120.570 -0.008 0.000 2.090 210 I HA -0.125 4.063 4.170 0.030 0.000 0.236 210 I C 3.394 179.497 176.117 -0.023 0.000 1.064 210 I CA 1.492 62.791 61.300 -0.002 0.000 1.324 210 I CB -0.902 37.096 38.000 -0.002 0.000 1.044 210 I HN 0.471 nan 8.210 nan 0.000 0.399 211 R N 1.137 121.597 120.500 -0.067 0.000 2.136 211 R HA -0.221 4.137 4.340 0.030 0.000 0.242 211 R C 0.137 176.411 176.300 -0.044 0.000 1.131 211 R CA 2.646 58.706 56.100 -0.068 0.000 0.937 211 R CB -3.126 nan 30.300 nan 0.000 0.863 211 R HN 0.370 nan 8.270 nan 0.000 0.435 212 P HA -0.035 nan 4.420 nan 0.000 0.216 212 P C 1.865 179.157 177.300 -0.013 0.000 1.150 212 P CA 2.128 65.210 63.100 -0.030 0.000 0.837 212 P CB -0.257 31.423 31.700 -0.034 0.000 0.786 213 L N -1.254 119.970 121.223 0.001 0.000 2.156 213 L HA -0.050 4.308 4.340 0.030 0.000 0.208 213 L C 2.503 179.383 176.870 0.018 0.000 1.095 213 L CA 1.699 56.552 54.840 0.021 0.000 0.770 213 L CB -2.262 39.832 42.059 0.058 0.000 0.914 213 L HN -0.037 nan 8.230 nan 0.000 0.439 214 L N -1.004 120.225 121.223 0.009 0.000 2.093 214 L HA -0.224 4.134 4.340 0.030 0.000 0.208 214 L C 2.758 179.628 176.870 -0.000 0.000 1.085 214 L CA 1.643 56.486 54.840 0.006 0.000 0.755 214 L CB -0.564 41.496 42.059 0.002 0.000 0.904 214 L HN 0.559 nan 8.230 nan 0.000 0.435 215 E N -0.189 120.008 120.200 -0.005 0.000 2.153 215 E HA -0.110 4.258 4.350 0.030 0.000 0.194 215 E C 1.261 177.857 176.600 -0.005 0.000 0.988 215 E CA 0.825 57.221 56.400 -0.007 0.000 0.811 215 E CB -0.027 29.666 29.700 -0.012 0.000 0.746 215 E HN 0.578 nan 8.360 nan 0.000 0.466 216 G N -0.446 108.352 108.800 -0.003 0.000 2.147 216 G HA2 -0.148 3.830 3.960 0.030 0.000 0.128 216 G HA3 -0.148 3.830 3.960 0.030 0.000 0.128 216 G C 0.087 174.984 174.900 -0.005 0.000 1.026 216 G CA -0.121 44.978 45.100 -0.002 0.000 0.693 216 G HN 0.403 nan 8.290 nan 0.000 0.499 217 R N 0.179 120.674 120.500 -0.008 0.000 2.500 217 R HA 0.678 5.036 4.340 0.030 0.000 0.275 217 R C -0.219 176.071 176.300 -0.018 0.000 1.051 217 R CA 0.032 56.123 56.100 -0.015 0.000 1.088 217 R CB 0.259 30.547 30.300 -0.019 0.000 1.063 217 R HN 0.173 nan 8.270 nan 0.000 0.511 218 D N 1.226 121.609 120.400 -0.027 0.000 2.339 218 D HA 0.266 4.924 4.640 0.030 0.000 0.241 218 D C -0.481 175.779 176.300 -0.066 0.000 1.183 218 D CA -0.065 53.911 54.000 -0.040 0.000 0.859 218 D CB 1.080 41.857 40.800 -0.037 0.000 1.067 218 D HN 0.485 nan 8.370 nan 0.000 0.484 219 L N 3.197 124.362 121.223 -0.097 0.000 2.312 219 L HA 0.454 4.812 4.340 0.030 0.000 0.281 219 L C -1.056 175.671 176.870 -0.238 0.000 1.070 219 L CA -0.668 54.078 54.840 -0.158 0.000 0.805 219 L CB 0.885 42.839 42.059 -0.174 0.000 1.174 219 L HN 0.303 nan 8.230 nan 0.000 0.434 220 L N 5.839 126.944 121.223 -0.197 0.000 2.295 220 L HA 0.675 5.033 4.340 0.030 0.000 0.281 220 L C -0.475 176.270 176.870 -0.207 0.000 1.018 220 L CA -0.305 54.414 54.840 -0.201 0.000 0.841 220 L CB 1.119 43.111 42.059 -0.113 0.000 1.218 220 L HN 0.817 nan 8.230 nan 0.000 0.424 221 A N 4.138 126.768 122.820 -0.315 0.000 2.288 221 A HA 0.764 5.102 4.320 0.030 0.000 0.320 221 A C 0.042 177.601 177.584 -0.043 0.000 1.217 221 A CA -0.425 51.497 52.037 -0.193 0.000 0.840 221 A CB 1.359 nan 19.000 nan 0.000 1.179 221 A HN 0.800 nan 8.150 nan 0.000 0.504 222 A N 2.369 125.196 122.820 0.011 0.000 3.015 222 A HA 0.604 4.942 4.320 0.030 0.000 0.293 222 A C 0.511 178.147 177.584 0.087 0.000 1.572 222 A CA 0.364 52.428 52.037 0.045 0.000 1.274 222 A CB -0.858 18.158 19.000 0.027 0.000 1.156 222 A HN 1.747 nan 8.150 nan 0.000 0.562 223 A N 2.536 125.444 122.820 0.146 0.000 2.355 223 A HA 0.754 5.092 4.320 0.030 0.000 0.324 223 A C 0.050 177.718 177.584 0.139 0.000 1.117 223 A CA -0.808 51.333 52.037 0.172 0.000 0.785 223 A CB 1.029 20.209 19.000 0.300 0.000 1.254 223 A HN 0.688 nan 8.150 nan 0.000 0.453 224 K N 0.535 120.996 120.400 0.102 0.000 2.238 224 K HA 0.622 4.960 4.320 0.030 0.000 0.239 224 K C -0.847 175.793 176.600 0.067 0.000 0.987 224 K CA -0.640 55.694 56.287 0.079 0.000 0.857 224 K CB 0.938 33.474 32.500 0.060 0.000 1.154 224 K HN 0.415 nan 8.250 nan 0.000 0.439 225 T N 0.871 115.459 114.554 0.056 0.000 2.769 225 T HA 0.303 4.671 4.350 0.030 0.000 0.293 225 T C 1.002 175.725 174.700 0.038 0.000 0.931 225 T CA 0.922 63.048 62.100 0.044 0.000 1.139 225 T CB 0.281 69.175 68.868 0.044 0.000 0.881 225 T HN 0.927 nan 8.240 nan 0.000 0.532 226 G N 2.345 111.163 108.800 0.030 0.000 2.260 226 G HA2 -0.221 3.757 3.960 0.030 0.000 0.179 226 G HA3 -0.221 3.757 3.960 0.030 0.000 0.179 226 G C 1.178 176.097 174.900 0.031 0.000 1.002 226 G CA 0.097 45.217 45.100 0.034 0.000 0.677 226 G HN 0.617 nan 8.290 nan 0.000 0.486 227 S N 0.172 115.888 115.700 0.027 0.000 2.489 227 S HA 0.368 4.856 4.470 0.030 0.000 0.228 227 S C 2.044 176.646 174.600 0.003 0.000 0.995 227 S CA 1.468 59.685 58.200 0.028 0.000 0.934 227 S CB -0.006 63.225 63.200 0.051 0.000 0.771 227 S HN 2.169 nan 8.310 nan 0.000 0.522 228 G N 2.303 111.084 108.800 -0.032 0.000 2.137 228 G HA2 -0.318 3.660 3.960 0.030 0.000 0.237 228 G HA3 -0.318 3.660 3.960 0.030 0.000 0.237 228 G C 0.695 175.500 174.900 -0.158 0.000 1.002 228 G CA 0.565 45.607 45.100 -0.096 0.000 0.702 228 G HN 0.618 nan 8.290 nan 0.000 0.515 229 K N -0.908 119.402 120.400 -0.150 0.000 2.211 229 K HA -0.012 4.326 4.320 0.030 0.000 0.203 229 K C 2.130 178.356 176.600 -0.623 0.000 1.050 229 K CA 1.775 57.922 56.287 -0.234 0.000 0.945 229 K CB -0.464 31.948 32.500 -0.148 0.000 0.732 229 K HN 0.255 nan 8.250 nan 0.000 0.451 230 T N 2.335 116.499 114.554 -0.651 0.000 2.652 230 T HA -0.101 4.267 4.350 0.030 0.000 0.267 230 T C 1.835 175.802 174.700 -1.221 0.000 1.039 230 T CA 1.475 62.884 62.100 -1.151 0.000 1.153 230 T CB -0.298 68.263 68.868 -0.511 0.000 0.863 230 T HN 0.137 nan 8.240 nan 0.000 0.428 231 L N 0.772 121.615 121.223 -0.632 0.000 2.131 231 L HA -0.080 4.278 4.340 0.030 0.000 0.210 231 L C 3.076 179.749 176.870 -0.328 0.000 1.092 231 L CA 0.971 55.553 54.840 -0.430 0.000 0.759 231 L CB -0.755 41.113 42.059 -0.317 0.000 0.903 231 L HN 0.268 nan 8.230 nan 0.000 0.435 232 A N 1.153 123.791 122.820 -0.304 0.000 1.892 232 A HA -0.266 4.072 4.320 0.030 0.000 0.218 232 A C 2.069 179.656 177.584 0.005 0.000 1.188 232 A CA 2.232 54.214 52.037 -0.092 0.000 0.631 232 A CB -0.915 18.100 19.000 0.026 0.000 0.822 232 A HN 0.591 nan 8.150 nan 0.000 0.447 233 F N -2.000 117.940 119.950 -0.016 0.000 2.569 233 F HA 0.290 4.831 4.527 0.023 0.000 0.295 233 F C 1.650 177.450 175.800 -0.000 0.000 1.115 233 F CA 0.256 58.282 58.000 0.043 0.000 1.450 233 F CB -0.244 38.772 39.000 0.028 0.000 1.107 233 F HN 0.052 nan 8.300 nan 0.000 0.563 234 L N 0.457 121.615 121.223 -0.108 0.000 2.095 234 L HA -0.097 4.261 4.340 0.030 0.000 0.204 234 L C 2.722 179.583 176.870 -0.014 0.000 1.080 234 L CA 0.547 55.380 54.840 -0.011 0.000 0.759 234 L CB -0.440 41.512 42.059 -0.179 0.000 0.914 234 L HN 0.134 nan 8.230 nan 0.000 0.439 235 I N 0.167 120.711 120.570 -0.044 0.000 2.127 235 I HA -0.149 4.039 4.170 0.030 0.000 0.241 235 I C -0.142 175.982 176.117 0.011 0.000 1.075 235 I CA 1.775 63.068 61.300 -0.012 0.000 1.334 235 I CB -2.284 35.721 38.000 0.009 0.000 1.040 235 I HN 0.332 nan 8.210 nan 0.000 0.405 236 P HA -0.008 nan 4.420 nan 0.000 0.225 236 P C 1.557 178.875 177.300 0.030 0.000 1.156 236 P CA 1.635 64.757 63.100 0.036 0.000 0.787 236 P CB -0.024 31.712 31.700 0.060 0.000 0.802 237 A N 0.383 123.235 122.820 0.053 0.000 1.854 237 A HA -0.074 4.264 4.320 0.030 0.000 0.214 237 A C 2.394 179.962 177.584 -0.026 0.000 1.192 237 A CA 1.561 53.623 52.037 0.041 0.000 0.611 237 A CB -1.572 17.490 19.000 0.103 0.000 0.832 237 A HN 0.034 nan 8.150 nan 0.000 0.442 238 V N 0.150 120.033 119.914 -0.051 0.000 2.515 238 V HA -0.199 3.939 4.120 0.030 0.000 0.250 238 V C 2.560 178.546 176.094 -0.180 0.000 1.058 238 V CA 2.296 64.510 62.300 -0.143 0.000 1.064 238 V CB -0.648 31.098 31.823 -0.129 0.000 0.675 238 V HN 0.646 nan 8.190 nan 0.000 0.461 239 E N 0.501 120.645 120.200 -0.094 0.000 2.077 239 E HA -0.163 4.205 4.350 0.030 0.000 0.193 239 E C 2.053 178.601 176.600 -0.086 0.000 0.989 239 E CA 1.380 57.735 56.400 -0.075 0.000 0.800 239 E CB -0.360 29.325 29.700 -0.025 0.000 0.746 239 E HN 0.542 nan 8.360 nan 0.000 0.452 240 L N 0.039 121.220 121.223 -0.070 0.000 2.083 240 L HA -0.159 4.199 4.340 0.030 0.000 0.209 240 L C 2.128 178.940 176.870 -0.097 0.000 1.083 240 L CA 0.490 55.294 54.840 -0.060 0.000 0.752 240 L CB -0.353 41.686 42.059 -0.034 0.000 0.899 240 L HN 0.235 nan 8.230 nan 0.000 0.433 241 I N -0.833 119.640 120.570 -0.162 0.000 2.252 241 I HA -0.195 3.993 4.170 0.030 0.000 0.245 241 I C 2.494 178.375 176.117 -0.392 0.000 1.102 241 I CA 1.262 62.408 61.300 -0.256 0.000 1.385 241 I CB -0.904 36.903 38.000 -0.321 0.000 1.064 241 I HN 0.047 nan 8.210 nan 0.000 0.414 242 V N 1.095 120.759 119.914 -0.416 0.000 2.323 242 V HA -0.234 3.904 4.120 0.030 0.000 0.244 242 V C 2.616 178.669 176.094 -0.068 0.000 1.041 242 V CA 1.748 63.875 62.300 -0.288 0.000 1.025 242 V CB -0.656 31.021 31.823 -0.243 0.000 0.656 242 V HN 0.392 nan 8.190 nan 0.000 0.451 243 K N 0.382 120.743 120.400 -0.065 0.000 2.009 243 K HA -0.160 4.178 4.320 0.030 0.000 0.210 243 K C 1.816 178.413 176.600 -0.004 0.000 1.049 243 K CA 1.812 58.088 56.287 -0.019 0.000 0.929 243 K CB -0.279 32.209 32.500 -0.021 0.000 0.714 243 K HN 0.412 nan 8.250 nan 0.000 0.440 244 L N 0.818 122.030 121.223 -0.017 0.000 2.627 244 L HA 0.098 4.456 4.340 0.030 0.000 0.233 244 L C 0.946 177.833 176.870 0.027 0.000 1.144 244 L CA 0.437 55.278 54.840 0.001 0.000 0.892 244 L CB -0.654 41.401 42.059 -0.007 0.000 1.039 244 L HN 0.350 nan 8.230 nan 0.000 0.442 245 R N -0.078 120.452 120.500 0.051 0.000 3.225 245 R HA -0.247 4.111 4.340 0.030 0.000 0.245 245 R C -0.005 176.385 176.300 0.150 0.000 0.928 245 R CA 0.965 57.146 56.100 0.135 0.000 0.632 245 R CB -3.495 26.864 30.300 0.098 0.000 1.038 245 R HN 0.275 nan 8.270 nan 0.000 0.461 246 F N -0.729 119.312 119.950 0.151 0.000 2.626 246 F HA 0.434 4.979 4.527 0.030 0.000 0.354 246 F C 1.634 177.555 175.800 0.202 0.000 1.168 246 F CA 1.190 59.281 58.000 0.151 0.000 1.368 246 F CB 0.586 39.650 39.000 0.107 0.000 1.092 246 F HN 0.519 nan 8.300 nan 0.000 0.612 247 M N 3.203 122.874 119.600 0.118 0.000 2.658 247 M HA 0.265 4.762 4.480 0.030 0.000 0.295 247 M C -1.812 174.533 176.300 0.075 0.000 1.248 247 M CA -1.569 53.780 55.300 0.082 0.000 0.843 247 M CB 2.085 34.713 32.600 0.047 0.000 1.749 247 M HN 0.161 nan 8.290 nan 0.000 0.464 248 P HA -0.175 nan 4.420 nan 0.000 0.217 248 P C 1.072 178.400 177.300 0.047 0.000 1.148 248 P CA 1.343 64.475 63.100 0.053 0.000 0.828 248 P CB -0.065 31.656 31.700 0.035 0.000 0.783 249 R N 0.397 120.920 120.500 0.039 0.000 2.091 249 R HA -0.147 4.211 4.340 0.030 0.000 0.238 249 R C 1.327 177.647 176.300 0.034 0.000 1.136 249 R CA 1.980 58.099 56.100 0.032 0.000 0.959 249 R CB -0.834 29.482 30.300 0.026 0.000 0.856 249 R HN 0.144 nan 8.270 nan 0.000 0.437 250 N N 0.047 118.771 118.700 0.040 0.000 2.571 250 N HA 0.108 4.866 4.740 0.030 0.000 0.189 250 N C 0.541 176.069 175.510 0.030 0.000 1.154 250 N CA 0.833 53.903 53.050 0.034 0.000 0.907 250 N CB 0.750 39.261 38.487 0.040 0.000 0.977 250 N HN 0.548 nan 8.380 nan 0.000 0.449 251 G N -0.421 108.404 108.800 0.042 0.000 2.528 251 G HA2 -0.299 3.679 3.960 0.030 0.000 0.262 251 G HA3 -0.299 3.679 3.960 0.030 0.000 0.262 251 G C -0.163 174.778 174.900 0.068 0.000 1.200 251 G CA 0.055 45.184 45.100 0.048 0.000 0.951 251 G HN 0.255 nan 8.290 nan 0.000 0.566 252 T N 0.341 114.927 114.554 0.054 0.000 2.902 252 T HA 0.607 4.975 4.350 0.030 0.000 0.283 252 T C 1.340 176.062 174.700 0.037 0.000 1.009 252 T CA 0.931 63.081 62.100 0.082 0.000 1.051 252 T CB 1.225 70.191 68.868 0.162 0.000 0.999 252 T HN 1.525 nan 8.240 nan 0.000 0.474 253 G N 2.394 111.222 108.800 0.046 0.000 2.853 253 G HA2 0.327 4.305 3.960 0.030 0.000 0.202 253 G HA3 0.327 4.305 3.960 0.030 0.000 0.202 253 G C -0.126 174.785 174.900 0.019 0.000 1.118 253 G CA 0.047 45.160 45.100 0.020 0.000 0.831 253 G HN 0.640 nan 8.290 nan 0.000 0.613 254 V N 0.851 120.786 119.914 0.035 0.000 2.667 254 V HA 0.675 4.813 4.120 0.030 0.000 0.308 254 V C -1.107 175.017 176.094 0.051 0.000 1.048 254 V CA -0.688 61.634 62.300 0.036 0.000 0.928 254 V CB 2.058 33.903 31.823 0.038 0.000 1.004 254 V HN 0.206 nan 8.190 nan 0.000 0.444 255 L N 5.413 126.654 121.223 0.031 0.000 2.406 255 L HA 0.623 4.981 4.340 0.030 0.000 0.270 255 L C -0.860 176.001 176.870 -0.015 0.000 0.982 255 L CA 0.185 55.043 54.840 0.030 0.000 0.843 255 L CB 1.223 43.304 42.059 0.036 0.000 1.225 255 L HN 0.544 nan 8.230 nan 0.000 0.412 256 I N 5.830 126.386 120.570 -0.023 0.000 2.339 256 I HA 0.354 4.542 4.170 0.030 0.000 0.290 256 I C -0.635 175.431 176.117 -0.084 0.000 0.994 256 I CA -0.541 60.701 61.300 -0.097 0.000 1.191 256 I CB 1.366 39.308 38.000 -0.097 0.000 1.343 256 I HN 0.416 nan 8.210 nan 0.000 0.458 257 L N 5.924 127.081 121.223 -0.110 0.000 2.282 257 L HA 0.472 4.830 4.340 0.030 0.000 0.288 257 L C -0.164 176.653 176.870 -0.087 0.000 1.033 257 L CA -0.105 54.680 54.840 -0.092 0.000 0.807 257 L CB 1.494 43.505 42.059 -0.080 0.000 1.209 257 L HN 0.578 nan 8.230 nan 0.000 0.423 258 S N 3.633 119.288 115.700 -0.075 0.000 2.521 258 S HA 0.419 4.907 4.470 0.030 0.000 0.295 258 S C -1.804 172.773 174.600 -0.038 0.000 1.098 258 S CA -0.999 57.178 58.200 -0.039 0.000 0.999 258 S CB 2.262 65.455 63.200 -0.012 0.000 1.034 258 S HN 0.435 nan 8.310 nan 0.000 0.483 259 P HA -0.062 nan 4.420 nan 0.000 0.214 259 P C 0.710 178.061 177.300 0.085 0.000 1.162 259 P CA 1.352 64.493 63.100 0.069 0.000 0.879 259 P CB -0.287 31.473 31.700 0.101 0.000 0.786 260 T N -4.180 110.413 114.554 0.065 0.000 2.938 260 T HA 0.434 4.802 4.350 0.030 0.000 0.285 260 T C 1.187 175.911 174.700 0.039 0.000 1.028 260 T CA -0.813 61.327 62.100 0.066 0.000 1.005 260 T CB 2.055 70.961 68.868 0.064 0.000 1.157 260 T HN -0.168 nan 8.240 nan 0.000 0.550 261 R N -0.037 120.486 120.500 0.038 0.000 2.115 261 R HA 0.001 4.359 4.340 0.030 0.000 0.226 261 R C 2.247 178.568 176.300 0.034 0.000 1.100 261 R CA 1.299 57.414 56.100 0.024 0.000 0.980 261 R CB -0.212 30.102 30.300 0.022 0.000 0.875 261 R HN 0.741 nan 8.270 nan 0.000 0.445 262 E N 0.703 120.927 120.200 0.041 0.000 2.058 262 E HA -0.218 4.150 4.350 0.030 0.000 0.194 262 E C 1.706 178.339 176.600 0.054 0.000 0.997 262 E CA 1.059 57.487 56.400 0.046 0.000 0.801 262 E CB -0.173 29.553 29.700 0.043 0.000 0.746 262 E HN 0.107 nan 8.360 nan 0.000 0.450 263 L N 0.325 121.580 121.223 0.054 0.000 2.095 263 L HA 0.102 4.460 4.340 0.030 0.000 0.204 263 L C 2.067 178.981 176.870 0.073 0.000 1.080 263 L CA 1.658 56.535 54.840 0.062 0.000 0.759 263 L CB -0.777 41.318 42.059 0.059 0.000 0.914 263 L HN 0.110 nan 8.230 nan 0.000 0.439 264 A N -0.333 122.519 122.820 0.054 0.000 1.873 264 A HA -0.301 4.037 4.320 0.030 0.000 0.218 264 A C 2.297 179.940 177.584 0.099 0.000 1.193 264 A CA 2.576 54.644 52.037 0.051 0.000 0.629 264 A CB -0.659 18.340 19.000 -0.002 0.000 0.826 264 A HN 0.514 nan 8.150 nan 0.000 0.447 265 M N -1.625 118.028 119.600 0.088 0.000 2.086 265 M HA -0.220 4.278 4.480 0.030 0.000 0.261 265 M C 2.451 178.856 176.300 0.175 0.000 1.067 265 M CA 2.104 57.489 55.300 0.143 0.000 1.116 265 M CB -0.337 32.321 32.600 0.096 0.000 1.348 265 M HN 0.592 nan 8.290 nan 0.000 0.407 266 Q N 0.038 119.909 119.800 0.118 0.000 2.029 266 Q HA -0.191 4.167 4.340 0.030 0.000 0.209 266 Q C 1.826 177.890 176.000 0.106 0.000 0.999 266 Q CA 2.957 58.818 55.803 0.095 0.000 0.857 266 Q CB -0.408 28.373 28.738 0.073 0.000 0.926 266 Q HN 0.458 nan 8.270 nan 0.000 0.415 267 T N 0.257 114.890 114.554 0.132 0.000 2.759 267 T HA -0.169 4.199 4.350 0.030 0.000 0.269 267 T C 1.323 176.128 174.700 0.175 0.000 1.042 267 T CA 1.301 63.492 62.100 0.151 0.000 1.140 267 T CB -0.511 68.488 68.868 0.219 0.000 0.864 267 T HN 0.320 nan 8.240 nan 0.000 0.455 268 F N 2.059 122.045 119.950 0.059 0.000 2.134 268 F HA 0.068 4.611 4.527 0.026 0.000 0.299 268 F C 2.428 178.266 175.800 0.063 0.000 1.097 268 F CA 1.049 59.092 58.000 0.071 0.000 1.264 268 F CB -0.935 38.110 39.000 0.075 0.000 1.001 268 F HN 0.176 nan 8.300 nan 0.000 0.479 269 G N -0.177 108.639 108.800 0.025 0.000 2.442 269 G HA2 -0.221 3.757 3.960 0.030 0.000 0.219 269 G HA3 -0.221 3.757 3.960 0.030 0.000 0.219 269 G C 1.719 176.551 174.900 -0.113 0.000 1.141 269 G CA 1.337 46.397 45.100 -0.067 0.000 0.763 269 G HN 0.348 nan 8.290 nan 0.000 0.554 270 V N 0.746 120.614 119.914 -0.077 0.000 2.307 270 V HA -0.106 4.032 4.120 0.030 0.000 0.245 270 V C 2.630 178.625 176.094 -0.165 0.000 1.045 270 V CA 1.500 63.742 62.300 -0.097 0.000 1.024 270 V CB -0.633 31.136 31.823 -0.090 0.000 0.651 270 V HN 0.351 nan 8.190 nan 0.000 0.449 271 L N 1.455 122.565 121.223 -0.188 0.000 2.043 271 L HA -0.189 4.169 4.340 0.030 0.000 0.212 271 L C 2.632 179.208 176.870 -0.491 0.000 1.075 271 L CA 2.989 57.660 54.840 -0.282 0.000 0.752 271 L CB -1.043 40.903 42.059 -0.188 0.000 0.891 271 L HN 0.344 nan 8.230 nan 0.000 0.432 272 K N -0.366 119.729 120.400 -0.509 0.000 2.032 272 K HA -0.221 4.117 4.320 0.030 0.000 0.209 272 K C 2.003 178.446 176.600 -0.262 0.000 1.048 272 K CA 1.996 58.048 56.287 -0.393 0.000 0.927 272 K CB -1.165 31.162 32.500 -0.289 0.000 0.712 272 K HN 0.701 nan 8.250 nan 0.000 0.441 273 E N -0.178 119.902 120.200 -0.201 0.000 2.077 273 E HA -0.080 4.288 4.350 0.030 0.000 0.193 273 E C 2.468 178.977 176.600 -0.152 0.000 0.989 273 E CA 1.374 57.689 56.400 -0.142 0.000 0.800 273 E CB -0.459 29.186 29.700 -0.091 0.000 0.746 273 E HN 0.470 nan 8.360 nan 0.000 0.452 274 L N -0.110 121.011 121.223 -0.171 0.000 2.291 274 L HA 0.051 4.409 4.340 0.030 0.000 0.214 274 L C 2.128 178.946 176.870 -0.087 0.000 1.120 274 L CA 1.296 56.061 54.840 -0.124 0.000 0.799 274 L CB -0.620 41.363 42.059 -0.126 0.000 0.925 274 L HN 0.135 nan 8.230 nan 0.000 0.446 275 M N 0.005 119.483 119.600 -0.203 0.000 2.419 275 M HA 0.061 4.559 4.480 0.030 0.000 0.252 275 M C 2.127 178.371 176.300 -0.093 0.000 1.143 275 M CA 1.051 56.270 55.300 -0.134 0.000 0.985 275 M CB -0.818 31.433 32.600 -0.583 0.000 1.489 275 M HN 0.727 nan 8.290 nan 0.000 0.484 276 T N -3.050 111.388 114.554 -0.193 0.000 2.915 276 T HA -0.128 4.240 4.350 0.030 0.000 0.269 276 T C 1.058 175.501 174.700 -0.427 0.000 1.071 276 T CA 1.249 63.168 62.100 -0.301 0.000 1.132 276 T CB -0.486 68.127 68.868 -0.424 0.000 0.878 276 T HN 0.505 nan 8.240 nan 0.000 0.479 277 H N 0.333 119.297 119.070 -0.178 0.000 2.469 277 H HA 0.366 4.940 4.556 0.030 0.000 0.286 277 H C -0.139 175.001 175.328 -0.313 0.000 1.106 277 H CA -0.566 55.342 56.048 -0.232 0.000 1.055 277 H CB 0.180 29.779 29.762 -0.271 0.000 1.618 277 H HN 0.376 nan 8.280 nan 0.000 0.559 278 H N -0.893 118.243 119.070 0.111 0.000 2.731 278 H HA 0.368 4.941 4.556 0.029 0.000 0.368 278 H C 0.736 176.118 175.328 0.090 0.000 1.168 278 H CA -0.201 55.933 56.048 0.143 0.000 1.181 278 H CB 1.879 31.780 29.762 0.231 0.000 1.743 278 H HN 0.136 nan 8.280 nan 0.000 0.547 279 V N 1.104 121.086 119.914 0.113 0.000 3.660 279 V HA 0.037 4.175 4.120 0.030 0.000 0.276 279 V C 0.518 176.580 176.094 -0.053 0.000 1.317 279 V CA 0.548 62.830 62.300 -0.030 0.000 1.097 279 V CB -0.734 nan 31.823 nan 0.000 0.863 279 V HN 0.559 nan 8.190 nan 0.000 0.438 280 H N 1.766 120.927 119.070 0.152 0.000 2.690 280 H HA 0.462 5.036 4.556 0.030 0.000 0.365 280 H C 0.793 176.250 175.328 0.215 0.000 1.142 280 H CA 0.630 56.757 56.048 0.131 0.000 1.417 280 H CB 0.568 30.371 29.762 0.069 0.000 1.446 280 H HN 0.406 nan 8.280 nan 0.000 0.599 281 T N 0.617 115.337 114.554 0.276 0.000 2.806 281 T HA 0.460 4.828 4.350 0.030 0.000 0.290 281 T C -0.707 174.156 174.700 0.272 0.000 0.966 281 T CA -0.897 61.317 62.100 0.191 0.000 1.060 281 T CB -0.073 68.846 68.868 0.086 0.000 0.927 281 T HN 0.655 nan 8.240 nan 0.000 0.485 282 Y N -0.038 120.338 120.300 0.127 0.000 2.524 282 Y HA 0.849 5.416 4.550 0.028 0.000 0.347 282 Y C -0.241 175.815 175.900 0.260 0.000 1.005 282 Y CA -1.398 56.809 58.100 0.178 0.000 1.025 282 Y CB 1.508 40.072 38.460 0.174 0.000 1.275 282 Y HN 1.036 nan 8.280 nan 0.000 0.460 283 G N 1.612 110.603 108.800 0.317 0.000 2.698 283 G HA2 0.476 4.454 3.960 0.030 0.000 0.293 283 G HA3 0.476 4.454 3.960 0.030 0.000 0.293 283 G C -2.618 172.119 174.900 -0.271 0.000 1.437 283 G CA -1.104 44.019 45.100 0.038 0.000 0.852 283 G HN 0.780 nan 8.290 nan 0.000 0.499 284 L N 1.779 122.556 121.223 -0.744 0.000 2.314 284 L HA 0.661 5.018 4.340 0.030 0.000 0.275 284 L C 0.750 177.376 176.870 -0.407 0.000 1.068 284 L CA -0.394 53.984 54.840 -0.770 0.000 0.894 284 L CB 0.403 41.740 42.059 -1.203 0.000 1.275 284 L HN 0.723 nan 8.230 nan 0.000 0.432 285 I N 4.199 124.586 120.570 -0.306 0.000 2.410 285 I HA 0.747 4.935 4.170 0.030 0.000 0.288 285 I C 0.286 176.290 176.117 -0.187 0.000 1.106 285 I CA 0.611 61.740 61.300 -0.284 0.000 1.389 285 I CB -0.295 37.456 38.000 -0.415 0.000 1.561 285 I HN 0.659 nan 8.210 nan 0.000 0.605 286 M N 1.255 120.762 119.600 -0.154 0.000 2.593 286 M HA 0.971 5.469 4.480 0.030 0.000 0.290 286 M C 0.732 176.992 176.300 -0.067 0.000 1.244 286 M CA -0.347 54.892 55.300 -0.103 0.000 0.857 286 M CB 0.933 33.466 32.600 -0.111 0.000 1.738 286 M HN 2.581 nan 8.290 nan 0.000 0.461 287 G N 0.088 108.864 108.800 -0.040 0.000 2.814 287 G HA2 0.396 4.374 3.960 0.030 0.000 0.677 287 G HA3 0.396 4.374 3.960 0.030 0.000 0.677 287 G C 0.392 175.291 174.900 -0.002 0.000 1.429 287 G CA 0.023 45.116 45.100 -0.013 0.000 0.868 287 G HN 2.688 nan 8.290 nan 0.000 0.553 288 G N -0.086 108.720 108.800 0.010 0.000 2.741 288 G HA2 0.641 4.619 3.960 0.030 0.000 0.301 288 G HA3 0.641 4.619 3.960 0.030 0.000 0.301 288 G C 0.501 175.401 174.900 0.001 0.000 0.834 288 G CA 1.056 46.161 45.100 0.009 0.000 1.683 288 G HN 2.021 nan 8.290 nan 0.000 0.506 289 S N 1.589 117.286 115.700 -0.005 0.000 2.609 289 S HA 0.311 4.799 4.470 0.030 0.000 0.250 289 S C -0.251 174.343 174.600 -0.010 0.000 1.112 289 S CA -0.970 57.224 58.200 -0.010 0.000 1.102 289 S CB 0.938 64.127 63.200 -0.018 0.000 1.124 289 S HN 0.551 nan 8.310 nan 0.000 0.460 290 N N 1.947 120.642 118.700 -0.009 0.000 2.614 290 N HA -0.183 4.575 4.740 0.030 0.000 0.276 290 N C 0.994 176.504 175.510 -0.001 0.000 1.119 290 N CA 0.739 53.785 53.050 -0.008 0.000 0.742 290 N CB -0.537 37.943 38.487 -0.011 0.000 0.900 290 N HN 0.859 nan 8.380 nan 0.000 0.549 291 R N 0.498 120.996 120.500 -0.003 0.000 2.105 291 R HA -0.167 4.190 4.340 0.030 0.000 0.239 291 R C 2.032 178.349 176.300 0.028 0.000 1.135 291 R CA 2.105 58.206 56.100 0.002 0.000 0.967 291 R CB -0.143 30.119 30.300 -0.063 0.000 0.861 291 R HN 0.640 nan 8.270 nan 0.000 0.442 292 S N -0.330 115.374 115.700 0.007 0.000 2.406 292 S HA -0.031 4.457 4.470 0.030 0.000 0.228 292 S C 2.123 176.731 174.600 0.015 0.000 1.020 292 S CA 0.808 59.015 58.200 0.012 0.000 0.965 292 S CB -0.080 63.120 63.200 -0.000 0.000 0.798 292 S HN 0.405 nan 8.310 nan 0.000 0.488 293 A N 1.719 124.541 122.820 0.003 0.000 1.969 293 A HA -0.012 4.326 4.320 0.030 0.000 0.218 293 A C 2.151 179.718 177.584 -0.028 0.000 1.169 293 A CA 1.295 53.324 52.037 -0.013 0.000 0.635 293 A CB -0.550 18.438 19.000 -0.020 0.000 0.810 293 A HN 0.645 nan 8.150 nan 0.000 0.445 294 E N -0.279 119.911 120.200 -0.017 0.000 2.072 294 E HA -0.049 4.319 4.350 0.030 0.000 0.190 294 E C 2.358 178.896 176.600 -0.105 0.000 0.982 294 E CA 0.766 57.116 56.400 -0.083 0.000 0.803 294 E CB -0.244 29.420 29.700 -0.061 0.000 0.755 294 E HN 0.606 nan 8.360 nan 0.000 0.453 295 A N 1.315 124.174 122.820 0.065 0.000 1.883 295 A HA -0.294 4.044 4.320 0.030 0.000 0.217 295 A C 2.393 179.975 177.584 -0.003 0.000 1.186 295 A CA 2.469 54.549 52.037 0.073 0.000 0.624 295 A CB -1.255 17.819 19.000 0.123 0.000 0.822 295 A HN 0.335 nan 8.150 nan 0.000 0.444 296 Q N -1.314 118.482 119.800 -0.005 0.000 2.170 296 Q HA -0.127 4.231 4.340 0.030 0.000 0.203 296 Q C 2.297 178.278 176.000 -0.033 0.000 0.976 296 Q CA 3.052 58.848 55.803 -0.012 0.000 0.858 296 Q CB -1.349 27.383 28.738 -0.010 0.000 0.907 296 Q HN 0.930 nan 8.270 nan 0.000 0.433 297 K N -0.093 120.269 120.400 -0.062 0.000 2.025 297 K HA 0.315 4.653 4.320 0.030 0.000 0.207 297 K C 2.602 179.146 176.600 -0.094 0.000 1.049 297 K CA 2.102 58.340 56.287 -0.082 0.000 0.933 297 K CB -1.703 30.731 32.500 -0.110 0.000 0.714 297 K HN 1.172 nan 8.250 nan 0.000 0.438 298 L N 0.838 121.970 121.223 -0.152 0.000 2.141 298 L HA 0.220 4.578 4.340 0.030 0.000 0.209 298 L C 2.934 179.795 176.870 -0.015 0.000 1.094 298 L CA 2.450 57.191 54.840 -0.164 0.000 0.763 298 L CB -1.913 39.893 42.059 -0.420 0.000 0.908 298 L HN 0.585 nan 8.230 nan 0.000 0.437 299 G N -0.087 108.713 108.800 -0.001 0.000 2.475 299 G HA2 -0.326 3.652 3.960 0.030 0.000 0.220 299 G HA3 -0.326 3.652 3.960 0.030 0.000 0.220 299 G C 1.509 176.430 174.900 0.034 0.000 1.125 299 G CA 0.829 45.952 45.100 0.038 0.000 0.755 299 G HN 0.674 nan 8.290 nan 0.000 0.565 300 N N 1.070 119.779 118.700 0.014 0.000 2.166 300 N HA 0.058 4.816 4.740 0.030 0.000 0.186 300 N C 1.257 176.785 175.510 0.031 0.000 1.019 300 N CA 1.402 54.461 53.050 0.015 0.000 0.856 300 N CB -0.261 38.225 38.487 -0.002 0.000 0.993 300 N HN 0.560 nan 8.380 nan 0.000 0.426 301 G N 0.444 109.270 108.800 0.044 0.000 3.152 301 G HA2 -0.072 3.906 3.960 0.030 0.000 0.666 301 G HA3 -0.072 3.906 3.960 0.030 0.000 0.666 301 G C -0.988 173.953 174.900 0.067 0.000 1.205 301 G CA -0.752 44.389 45.100 0.069 0.000 1.178 301 G HN 0.126 nan 8.290 nan 0.000 0.510 302 I N 2.265 122.887 120.570 0.085 0.000 2.359 302 I HA 0.212 4.400 4.170 0.030 0.000 0.284 302 I C 1.258 177.449 176.117 0.124 0.000 1.018 302 I CA -0.911 60.439 61.300 0.082 0.000 1.173 302 I CB 1.240 39.255 38.000 0.025 0.000 1.326 302 I HN 0.557 nan 8.210 nan 0.000 0.462 303 N N 5.334 124.116 118.700 0.136 0.000 2.039 303 N HA 0.004 4.762 4.740 0.030 0.000 0.193 303 N C 0.115 175.697 175.510 0.120 0.000 1.044 303 N CA 1.071 54.197 53.050 0.126 0.000 0.847 303 N CB 0.112 38.681 38.487 0.137 0.000 1.030 303 N HN 0.433 nan 8.380 nan 0.000 0.422 304 I N 1.283 121.945 120.570 0.154 0.000 2.354 304 I HA 0.327 4.515 4.170 0.030 0.000 0.292 304 I C -0.843 175.384 176.117 0.183 0.000 0.989 304 I CA -0.354 61.034 61.300 0.148 0.000 1.188 304 I CB 1.719 39.797 38.000 0.129 0.000 1.342 304 I HN 0.012 nan 8.210 nan 0.000 0.457 305 I N 6.601 127.251 120.570 0.134 0.000 2.418 305 I HA 0.314 4.502 4.170 0.030 0.000 0.287 305 I C -0.571 175.591 176.117 0.075 0.000 1.008 305 I CA -0.852 60.503 61.300 0.092 0.000 1.104 305 I CB 2.091 40.121 38.000 0.050 0.000 1.264 305 I HN 0.200 nan 8.210 nan 0.000 0.438 306 V N 6.163 126.125 119.914 0.079 0.000 2.348 306 V HA 0.714 4.852 4.120 0.030 0.000 0.270 306 V C 0.373 176.434 176.094 -0.056 0.000 1.037 306 V CA -0.149 62.181 62.300 0.050 0.000 0.872 306 V CB 0.871 32.793 31.823 0.166 0.000 1.002 306 V HN 0.843 nan 8.190 nan 0.000 0.464 307 A N 3.953 126.739 122.820 -0.057 0.000 2.532 307 A HA 0.969 5.307 4.320 0.030 0.000 0.290 307 A C -0.099 177.427 177.584 -0.096 0.000 1.143 307 A CA -0.549 51.435 52.037 -0.089 0.000 0.728 307 A CB 2.096 21.046 19.000 -0.082 0.000 1.317 307 A HN 0.759 nan 8.150 nan 0.000 0.414 308 T N -0.554 113.927 114.554 -0.122 0.000 2.823 308 T HA 0.616 4.984 4.350 0.030 0.000 0.279 308 T C -2.009 172.528 174.700 -0.271 0.000 0.998 308 T CA -1.717 60.272 62.100 -0.184 0.000 0.994 308 T CB 1.704 70.480 68.868 -0.153 0.000 0.960 308 T HN 0.340 nan 8.240 nan 0.000 0.448 309 P HA -0.119 nan 4.420 nan 0.000 0.212 309 P C 1.886 178.967 177.300 -0.364 0.000 1.178 309 P CA 1.691 64.537 63.100 -0.424 0.000 0.915 309 P CB -0.575 30.778 31.700 -0.579 0.000 0.788 310 G N -0.298 108.146 108.800 -0.593 0.000 2.442 310 G HA2 -0.286 3.692 3.960 0.030 0.000 0.219 310 G HA3 -0.286 3.692 3.960 0.030 0.000 0.219 310 G C 1.931 176.815 174.900 -0.027 0.000 1.141 310 G CA 1.020 46.052 45.100 -0.114 0.000 0.763 310 G HN 0.248 nan 8.290 nan 0.000 0.554 311 R N -0.395 120.070 120.500 -0.059 0.000 2.119 311 R HA 0.204 4.562 4.340 0.030 0.000 0.222 311 R C 2.316 178.649 176.300 0.056 0.000 1.088 311 R CA 0.667 56.764 56.100 -0.004 0.000 0.984 311 R CB -0.613 29.689 30.300 0.004 0.000 0.884 311 R HN 0.324 nan 8.270 nan 0.000 0.447 312 L N 0.095 121.334 121.223 0.028 0.000 2.027 312 L HA -0.037 4.321 4.340 0.030 0.000 0.206 312 L C 1.862 178.812 176.870 0.133 0.000 1.074 312 L CA 1.500 56.391 54.840 0.085 0.000 0.745 312 L CB -0.680 41.395 42.059 0.026 0.000 0.898 312 L HN 0.314 nan 8.230 nan 0.000 0.433 313 L N -0.058 121.204 121.223 0.065 0.000 2.079 313 L HA -0.248 4.110 4.340 0.030 0.000 0.210 313 L C 2.134 179.045 176.870 0.068 0.000 1.081 313 L CA 2.232 57.114 54.840 0.069 0.000 0.752 313 L CB -1.038 41.045 42.059 0.040 0.000 0.896 313 L HN 0.531 nan 8.230 nan 0.000 0.433 314 D N -1.795 118.623 120.400 0.031 0.000 2.117 314 D HA -0.237 4.421 4.640 0.030 0.000 0.197 314 D C 2.063 178.330 176.300 -0.055 0.000 0.987 314 D CA 1.468 55.448 54.000 -0.034 0.000 0.829 314 D CB -0.104 40.639 40.800 -0.096 0.000 0.961 314 D HN 0.515 nan 8.370 nan 0.000 0.460 315 H N -0.568 118.520 119.070 0.029 0.000 2.357 315 H HA 0.013 4.587 4.556 0.029 0.000 0.301 315 H C 2.222 177.670 175.328 0.201 0.000 1.082 315 H CA 1.074 57.153 56.048 0.051 0.000 1.342 315 H CB -0.143 29.562 29.762 -0.095 0.000 1.389 315 H HN 0.304 nan 8.280 nan 0.000 0.511 316 M N 0.313 120.124 119.600 0.352 0.000 2.296 316 M HA -0.153 4.344 4.480 0.030 0.000 0.265 316 M C 1.892 178.271 176.300 0.133 0.000 1.064 316 M CA 1.522 56.983 55.300 0.269 0.000 1.109 316 M CB 0.044 32.751 32.600 0.178 0.000 1.396 316 M HN 0.253 nan 8.290 nan 0.000 0.430 317 Q N -1.280 118.579 119.800 0.098 0.000 2.373 317 Q HA -0.002 4.356 4.340 0.030 0.000 0.210 317 Q C 1.355 177.382 176.000 0.045 0.000 0.913 317 Q CA 0.989 56.825 55.803 0.054 0.000 0.911 317 Q CB 0.410 29.169 28.738 0.035 0.000 1.040 317 Q HN 0.556 nan 8.270 nan 0.000 0.521 318 N N -0.740 117.988 118.700 0.046 0.000 2.445 318 N HA 0.045 4.803 4.740 0.030 0.000 0.204 318 N C 0.152 175.688 175.510 0.043 0.000 1.098 318 N CA 0.120 53.182 53.050 0.021 0.000 0.859 318 N CB 1.002 39.474 38.487 -0.026 0.000 1.249 318 N HN 0.030 nan 8.380 nan 0.000 0.462 319 T N 2.937 117.548 114.554 0.095 0.000 2.738 319 T HA 0.208 4.576 4.350 0.030 0.000 0.294 319 T C -1.785 173.019 174.700 0.173 0.000 0.914 319 T CA -0.984 61.207 62.100 0.152 0.000 1.052 319 T CB 1.365 70.408 68.868 0.291 0.000 0.897 319 T HN 0.219 nan 8.240 nan 0.000 0.522 320 P HA 0.096 nan 4.420 nan 0.000 0.219 320 P C 1.551 178.913 177.300 0.102 0.000 1.154 320 P CA 0.344 63.498 63.100 0.090 0.000 0.826 320 P CB 0.126 31.860 31.700 0.056 0.000 0.795 321 G N -1.205 107.664 108.800 0.115 0.000 3.124 321 G HA2 -0.053 3.925 3.960 0.030 0.000 0.212 321 G HA3 -0.053 3.925 3.960 0.030 0.000 0.212 321 G C -0.255 174.756 174.900 0.185 0.000 1.181 321 G CA -0.184 44.983 45.100 0.111 0.000 0.803 321 G HN 0.136 nan 8.290 nan 0.000 0.529 322 F N 1.693 121.655 119.950 0.019 0.000 2.413 322 F HA 0.580 5.125 4.527 0.030 0.000 0.359 322 F C 0.068 175.872 175.800 0.007 0.000 1.122 322 F CA -2.278 55.727 58.000 0.009 0.000 1.160 322 F CB 0.867 39.879 39.000 0.021 0.000 1.146 322 F HN -0.106 nan 8.300 nan 0.000 0.514 323 M N 7.010 126.597 119.600 -0.021 0.000 2.129 323 M HA 0.330 4.828 4.480 0.030 0.000 0.348 323 M C -0.721 175.359 176.300 -0.367 0.000 1.116 323 M CA -0.047 55.141 55.300 -0.187 0.000 1.022 323 M CB 0.669 33.247 32.600 -0.036 0.000 1.599 323 M HN 0.800 nan 8.290 nan 0.000 0.449 324 Y N 2.072 122.109 120.300 -0.437 0.000 2.499 324 Y HA 0.245 4.813 4.550 0.030 0.000 0.253 324 Y C 1.720 177.510 175.900 -0.183 0.000 1.105 324 Y CA 0.552 58.434 58.100 -0.363 0.000 1.240 324 Y CB -0.654 37.496 38.460 -0.517 0.000 1.289 324 Y HN 0.846 nan 8.280 nan 0.000 0.534 325 K N 0.900 121.211 120.400 -0.148 0.000 2.286 325 K HA -0.187 4.151 4.320 0.030 0.000 0.203 325 K C 1.194 177.758 176.600 -0.061 0.000 1.045 325 K CA 1.886 58.119 56.287 -0.090 0.000 0.935 325 K CB -0.888 31.570 32.500 -0.070 0.000 0.737 325 K HN 0.682 nan 8.250 nan 0.000 0.460 326 N N -0.240 118.428 118.700 -0.054 0.000 2.336 326 N HA 0.081 4.839 4.740 0.030 0.000 0.189 326 N C 0.055 175.549 175.510 -0.026 0.000 1.113 326 N CA -0.288 52.744 53.050 -0.030 0.000 0.858 326 N CB -0.136 38.342 38.487 -0.016 0.000 0.970 326 N HN 0.414 nan 8.380 nan 0.000 0.471 327 L N 1.678 122.878 121.223 -0.037 0.000 2.615 327 L HA -0.146 4.212 4.340 0.030 0.000 0.284 327 L C 1.333 178.192 176.870 -0.018 0.000 1.237 327 L CA 0.840 55.665 54.840 -0.026 0.000 0.905 327 L CB 0.735 42.772 42.059 -0.037 0.000 1.149 327 L HN 0.062 nan 8.230 nan 0.000 0.499 328 Q N 3.126 122.920 119.800 -0.010 0.000 2.511 328 Q HA 0.197 4.555 4.340 0.030 0.000 0.236 328 Q C -0.148 175.850 176.000 -0.003 0.000 0.893 328 Q CA 0.511 56.310 55.803 -0.008 0.000 0.947 328 Q CB 0.579 29.312 28.738 -0.008 0.000 1.110 328 Q HN 0.685 nan 8.270 nan 0.000 0.591 329 C N 1.424 120.725 119.300 0.002 0.000 2.441 329 C HA 0.726 5.204 4.460 0.030 0.000 0.318 329 C C -1.271 173.722 174.990 0.004 0.000 1.222 329 C CA -0.823 58.200 59.018 0.009 0.000 1.474 329 C CB 0.404 28.158 27.740 0.023 0.000 2.125 329 C HN 0.373 nan 8.230 nan 0.000 0.479 330 L N 6.957 128.179 121.223 -0.001 0.000 2.349 330 L HA 0.804 5.162 4.340 0.030 0.000 0.278 330 L C -1.009 175.847 176.870 -0.023 0.000 0.996 330 L CA -0.030 54.802 54.840 -0.014 0.000 0.825 330 L CB 1.709 43.758 42.059 -0.016 0.000 1.243 330 L HN 0.508 nan 8.230 nan 0.000 0.412 331 V N 6.651 126.527 119.914 -0.064 0.000 2.448 331 V HA 0.486 4.624 4.120 0.030 0.000 0.295 331 V C -0.035 175.984 176.094 -0.125 0.000 1.025 331 V CA -0.349 61.882 62.300 -0.115 0.000 0.859 331 V CB 1.738 33.350 31.823 -0.352 0.000 0.988 331 V HN 0.612 nan 8.190 nan 0.000 0.431 332 I N 3.616 124.166 120.570 -0.033 0.000 2.412 332 I HA 0.334 4.522 4.170 0.030 0.000 0.279 332 I C -0.345 175.806 176.117 0.056 0.000 1.063 332 I CA -0.333 60.959 61.300 -0.012 0.000 1.193 332 I CB 1.091 39.094 38.000 0.006 0.000 1.370 332 I HN 0.489 nan 8.210 nan 0.000 0.479 333 D N 6.399 126.774 120.400 -0.042 0.000 2.302 333 D HA 0.068 4.726 4.640 0.030 0.000 0.248 333 D C 0.319 176.657 176.300 0.064 0.000 1.094 333 D CA 0.352 54.353 54.000 0.003 0.000 0.897 333 D CB 0.867 41.609 40.800 -0.096 0.000 1.200 333 D HN 0.387 nan 8.370 nan 0.000 0.429 334 E N 1.560 121.828 120.200 0.113 0.000 2.246 334 E HA -0.261 4.107 4.350 0.030 0.000 0.173 334 E C 0.524 177.175 176.600 0.086 0.000 1.532 334 E CA 0.630 57.090 56.400 0.100 0.000 0.672 334 E CB -1.704 28.044 29.700 0.079 0.000 1.078 334 E HN 0.513 nan 8.360 nan 0.000 0.338 335 A N 2.203 125.077 122.820 0.090 0.000 1.902 335 A HA -0.262 4.076 4.320 0.030 0.000 0.217 335 A C 1.926 179.550 177.584 0.066 0.000 1.181 335 A CA 1.939 54.017 52.037 0.069 0.000 0.623 335 A CB -0.170 18.864 19.000 0.056 0.000 0.818 335 A HN 0.552 nan 8.150 nan 0.000 0.443 336 D N -0.525 119.913 120.400 0.063 0.000 2.144 336 D HA -0.209 4.449 4.640 0.030 0.000 0.199 336 D C 1.948 178.284 176.300 0.060 0.000 0.984 336 D CA 1.365 55.398 54.000 0.054 0.000 0.834 336 D CB -0.606 40.222 40.800 0.047 0.000 0.955 336 D HN 0.494 nan 8.370 nan 0.000 0.465 337 R N 0.037 120.577 120.500 0.068 0.000 2.148 337 R HA 0.077 4.435 4.340 0.030 0.000 0.227 337 R C 2.533 178.894 176.300 0.101 0.000 1.103 337 R CA 0.440 56.584 56.100 0.074 0.000 0.983 337 R CB -0.110 30.233 30.300 0.072 0.000 0.874 337 R HN 0.238 nan 8.270 nan 0.000 0.451 338 I N 0.645 121.284 120.570 0.115 0.000 2.252 338 I HA -0.297 3.891 4.170 0.030 0.000 0.245 338 I C 1.917 178.154 176.117 0.200 0.000 1.102 338 I CA 1.213 62.621 61.300 0.180 0.000 1.385 338 I CB -0.158 37.918 38.000 0.127 0.000 1.064 338 I HN 0.192 nan 8.210 nan 0.000 0.414 339 L N 0.066 121.359 121.223 0.116 0.000 2.109 339 L HA -0.168 4.190 4.340 0.030 0.000 0.207 339 L C 2.002 178.892 176.870 0.034 0.000 1.086 339 L CA 0.971 55.858 54.840 0.078 0.000 0.760 339 L CB -0.651 41.440 42.059 0.054 0.000 0.910 339 L HN 0.202 nan 8.230 nan 0.000 0.437 340 D N -0.023 120.399 120.400 0.036 0.000 2.219 340 D HA -0.110 4.548 4.640 0.030 0.000 0.205 340 D C 2.077 178.364 176.300 -0.022 0.000 0.970 340 D CA 1.117 55.123 54.000 0.010 0.000 0.851 340 D CB 0.038 40.852 40.800 0.023 0.000 0.943 340 D HN 0.215 nan 8.370 nan 0.000 0.488 341 V N -0.774 119.129 119.914 -0.018 0.000 3.623 341 V HA 0.260 4.398 4.120 0.030 0.000 0.271 341 V C 1.347 177.221 176.094 -0.367 0.000 1.248 341 V CA 0.503 62.737 62.300 -0.110 0.000 1.156 341 V CB -0.552 31.281 31.823 0.017 0.000 0.870 341 V HN 0.269 nan 8.190 nan 0.000 0.453 342 G N 0.582 109.214 108.800 -0.281 0.000 2.414 342 G HA2 -0.236 3.742 3.960 0.030 0.000 0.256 342 G HA3 -0.236 3.742 3.960 0.030 0.000 0.256 342 G C -0.234 174.385 174.900 -0.469 0.000 1.128 342 G CA -0.151 44.751 45.100 -0.330 0.000 0.944 342 G HN 0.370 nan 8.290 nan 0.000 0.500 343 F N -0.222 119.733 119.950 0.008 0.000 2.764 343 F HA 0.316 4.855 4.527 0.020 0.000 0.310 343 F C 1.673 177.478 175.800 0.008 0.000 1.124 343 F CA -0.227 57.778 58.000 0.009 0.000 1.252 343 F CB 0.569 39.576 39.000 0.010 0.000 1.010 343 F HN 0.420 nan 8.300 nan 0.000 0.518 344 E N 0.588 120.867 120.200 0.131 0.000 2.077 344 E HA -0.183 4.185 4.350 0.030 0.000 0.193 344 E C 1.615 178.263 176.600 0.079 0.000 0.989 344 E CA 1.440 57.892 56.400 0.086 0.000 0.800 344 E CB 0.312 30.038 29.700 0.044 0.000 0.746 344 E HN 0.245 nan 8.360 nan 0.000 0.452 345 E N 0.454 120.701 120.200 0.078 0.000 2.112 345 E HA -0.131 4.237 4.350 0.030 0.000 0.190 345 E C 1.948 178.599 176.600 0.085 0.000 0.979 345 E CA 0.761 57.200 56.400 0.066 0.000 0.814 345 E CB -0.041 29.690 29.700 0.050 0.000 0.762 345 E HN 0.272 nan 8.360 nan 0.000 0.460 346 E N 0.880 121.165 120.200 0.142 0.000 2.110 346 E HA -0.108 4.260 4.350 0.030 0.000 0.193 346 E C 2.164 178.807 176.600 0.073 0.000 0.988 346 E CA 0.512 56.993 56.400 0.135 0.000 0.804 346 E CB -0.175 29.674 29.700 0.248 0.000 0.745 346 E HN 0.161 nan 8.360 nan 0.000 0.458 347 L N 0.576 121.847 121.223 0.079 0.000 1.961 347 L HA -0.208 4.150 4.340 0.030 0.000 0.210 347 L C 2.184 179.073 176.870 0.031 0.000 1.072 347 L CA 1.423 56.288 54.840 0.042 0.000 0.749 347 L CB -0.338 41.752 42.059 0.051 0.000 0.889 347 L HN 0.050 nan 8.230 nan 0.000 0.432 348 K N -0.546 119.876 120.400 0.036 0.000 2.228 348 K HA -0.248 4.090 4.320 0.030 0.000 0.205 348 K C 2.076 178.688 176.600 0.020 0.000 1.045 348 K CA 1.296 57.597 56.287 0.024 0.000 0.931 348 K CB -0.069 32.446 32.500 0.025 0.000 0.727 348 K HN 0.355 nan 8.250 nan 0.000 0.458 349 Q N -0.471 119.344 119.800 0.026 0.000 2.339 349 Q HA -0.038 4.320 4.340 0.030 0.000 0.205 349 Q C 2.398 178.409 176.000 0.018 0.000 0.925 349 Q CA 0.962 56.778 55.803 0.022 0.000 0.898 349 Q CB 0.036 28.792 28.738 0.030 0.000 1.013 349 Q HN 0.426 nan 8.270 nan 0.000 0.504 350 I N -2.645 117.935 120.570 0.017 0.000 2.233 350 I HA -0.064 4.124 4.170 0.030 0.000 0.243 350 I C 2.302 178.420 176.117 0.002 0.000 1.093 350 I CA 0.692 61.999 61.300 0.012 0.000 1.380 350 I CB -1.543 36.464 38.000 0.011 0.000 1.067 350 I HN 0.092 nan 8.210 nan 0.000 0.413 351 I N 1.185 121.755 120.570 0.001 0.000 2.163 351 I HA -0.260 3.928 4.170 0.030 0.000 0.243 351 I C 2.852 178.965 176.117 -0.007 0.000 1.085 351 I CA 2.447 63.745 61.300 -0.005 0.000 1.347 351 I CB -0.743 37.256 38.000 -0.002 0.000 1.044 351 I HN 0.358 nan 8.210 nan 0.000 0.408 352 K N 1.003 121.402 120.400 -0.003 0.000 2.074 352 K HA -0.189 4.149 4.320 0.030 0.000 0.209 352 K C 1.946 178.540 176.600 -0.010 0.000 1.048 352 K CA 1.599 57.883 56.287 -0.004 0.000 0.926 352 K CB -0.055 32.445 32.500 0.001 0.000 0.713 352 K HN 0.198 nan 8.250 nan 0.000 0.444 353 L N 1.259 122.476 121.223 -0.010 0.000 2.599 353 L HA 0.217 4.575 4.340 0.030 0.000 0.230 353 L C 1.157 178.007 176.870 -0.034 0.000 1.141 353 L CA 0.246 55.075 54.840 -0.019 0.000 0.877 353 L CB -0.866 41.185 42.059 -0.014 0.000 1.009 353 L HN 0.211 nan 8.230 nan 0.000 0.447 354 L N 1.159 122.364 121.223 -0.030 0.000 2.334 354 L HA 0.371 4.729 4.340 0.030 0.000 0.277 354 L C -1.730 175.119 176.870 -0.035 0.000 1.075 354 L CA -1.884 52.933 54.840 -0.039 0.000 0.804 354 L CB 1.032 43.073 42.059 -0.031 0.000 1.174 354 L HN 0.019 nan 8.230 nan 0.000 0.438 355 P HA -0.016 nan 4.420 nan 0.000 0.263 355 P C 0.331 177.616 177.300 -0.025 0.000 1.195 355 P CA 0.073 63.153 63.100 -0.033 0.000 0.762 355 P CB 0.860 32.538 31.700 -0.038 0.000 0.799 356 T N 1.486 116.027 114.554 -0.021 0.000 2.951 356 T HA -0.077 4.291 4.350 0.030 0.000 0.268 356 T C 1.272 175.962 174.700 -0.016 0.000 1.073 356 T CA 1.112 63.201 62.100 -0.017 0.000 1.134 356 T CB -0.320 68.539 68.868 -0.015 0.000 0.884 356 T HN 0.547 nan 8.240 nan 0.000 0.479 357 R N 2.504 122.995 120.500 -0.016 0.000 2.441 357 R HA 0.511 4.869 4.340 0.030 0.000 0.300 357 R C 0.145 176.437 176.300 -0.015 0.000 1.284 357 R CA -0.404 55.687 56.100 -0.014 0.000 1.069 357 R CB -1.101 29.191 30.300 -0.013 0.000 1.087 357 R HN 0.777 nan 8.270 nan 0.000 0.519 358 R N -0.665 119.827 120.500 -0.013 0.000 2.709 358 R HA 0.300 4.658 4.340 0.030 0.000 0.270 358 R C -1.232 175.061 176.300 -0.010 0.000 1.038 358 R CA -0.963 55.130 56.100 -0.012 0.000 0.872 358 R CB 1.102 31.393 30.300 -0.014 0.000 1.259 358 R HN 0.441 nan 8.270 nan 0.000 0.473 359 Q N 1.496 121.293 119.800 -0.006 0.000 2.267 359 Q HA 0.340 4.698 4.340 0.030 0.000 0.255 359 Q C -1.107 174.892 176.000 -0.003 0.000 0.923 359 Q CA -0.142 55.659 55.803 -0.003 0.000 0.925 359 Q CB 1.567 30.308 28.738 0.006 0.000 1.195 359 Q HN 0.656 nan 8.270 nan 0.000 0.417 360 T N 4.996 119.543 114.554 -0.011 0.000 2.848 360 T HA 0.528 4.896 4.350 0.030 0.000 0.285 360 T C -0.547 174.135 174.700 -0.030 0.000 0.995 360 T CA -0.581 61.509 62.100 -0.017 0.000 0.970 360 T CB 0.922 69.776 68.868 -0.024 0.000 0.976 360 T HN 0.587 nan 8.240 nan 0.000 0.441 361 M N 3.462 123.049 119.600 -0.022 0.000 2.253 361 M HA 0.526 5.024 4.480 0.030 0.000 0.314 361 M C -1.286 174.951 176.300 -0.105 0.000 1.019 361 M CA -0.744 54.516 55.300 -0.067 0.000 0.932 361 M CB 2.380 35.048 32.600 0.113 0.000 1.606 361 M HN 0.364 nan 8.290 nan 0.000 0.430 362 L N 3.884 124.936 121.223 -0.285 0.000 2.342 362 L HA 0.608 4.966 4.340 0.030 0.000 0.276 362 L C -1.782 174.879 176.870 -0.348 0.000 0.997 362 L CA -0.280 54.446 54.840 -0.191 0.000 0.838 362 L CB 0.946 42.936 42.059 -0.115 0.000 1.224 362 L HN 0.554 nan 8.230 nan 0.000 0.416 363 F N 3.202 123.153 119.950 0.003 0.000 2.426 363 F HA 0.583 5.128 4.527 0.030 0.000 0.348 363 F C 0.298 176.116 175.800 0.030 0.000 1.124 363 F CA -0.457 57.565 58.000 0.036 0.000 1.008 363 F CB 2.045 41.092 39.000 0.079 0.000 1.139 363 F HN 0.297 nan 8.300 nan 0.000 0.452 364 S N 1.492 117.292 115.700 0.166 0.000 2.572 364 S HA 0.661 5.149 4.470 0.030 0.000 0.274 364 S C 0.405 175.063 174.600 0.097 0.000 1.150 364 S CA -0.105 58.163 58.200 0.112 0.000 0.944 364 S CB 1.408 64.646 63.200 0.064 0.000 1.071 364 S HN 0.750 nan 8.310 nan 0.000 0.479 365 A N 3.546 126.421 122.820 0.091 0.000 1.898 365 A HA 0.339 4.677 4.320 0.030 0.000 0.216 365 A C 1.318 178.934 177.584 0.053 0.000 1.181 365 A CA 1.776 53.857 52.037 0.074 0.000 0.620 365 A CB -1.040 18.001 19.000 0.068 0.000 0.819 365 A HN 1.142 nan 8.150 nan 0.000 0.442 366 T N -0.683 113.900 114.554 0.047 0.000 2.770 366 T HA 0.594 4.962 4.350 0.030 0.000 0.283 366 T C -0.128 174.590 174.700 0.029 0.000 0.988 366 T CA 0.195 62.316 62.100 0.035 0.000 0.957 366 T CB 0.411 69.298 68.868 0.032 0.000 0.930 366 T HN 0.735 nan 8.240 nan 0.000 0.443 367 Q N 2.703 122.516 119.800 0.022 0.000 2.348 367 Q HA 0.556 4.914 4.340 0.030 0.000 0.251 367 Q C 0.288 176.296 176.000 0.014 0.000 1.113 367 Q CA -0.443 55.370 55.803 0.016 0.000 0.902 367 Q CB -0.702 28.043 28.738 0.011 0.000 1.333 367 Q HN 0.803 nan 8.270 nan 0.000 0.457 368 T N 1.532 116.095 114.554 0.015 0.000 2.945 368 T HA 0.644 5.012 4.350 0.030 0.000 0.286 368 T C 1.944 176.650 174.700 0.010 0.000 1.025 368 T CA -0.033 62.075 62.100 0.013 0.000 1.039 368 T CB 1.492 70.370 68.868 0.017 0.000 1.068 368 T HN 0.821 nan 8.240 nan 0.000 0.497 369 R N 1.191 121.697 120.500 0.009 0.000 2.096 369 R HA -0.133 4.225 4.340 0.030 0.000 0.240 369 R C 2.460 178.765 176.300 0.007 0.000 1.139 369 R CA 2.323 58.427 56.100 0.007 0.000 0.952 369 R CB -1.606 28.698 30.300 0.006 0.000 0.854 369 R HN 0.440 nan 8.270 nan 0.000 0.436 370 K N -0.208 120.198 120.400 0.010 0.000 2.097 370 K HA -0.005 4.333 4.320 0.030 0.000 0.205 370 K C 2.468 179.076 176.600 0.013 0.000 1.050 370 K CA 1.203 57.497 56.287 0.012 0.000 0.938 370 K CB -0.736 31.773 32.500 0.016 0.000 0.718 370 K HN 0.420 nan 8.250 nan 0.000 0.442 371 V N 1.451 121.374 119.914 0.014 0.000 2.295 371 V HA -0.243 3.895 4.120 0.030 0.000 0.246 371 V C 2.486 178.583 176.094 0.005 0.000 1.049 371 V CA 2.318 64.626 62.300 0.014 0.000 1.024 371 V CB -0.675 31.158 31.823 0.016 0.000 0.648 371 V HN 0.506 nan 8.190 nan 0.000 0.447 372 E N -0.612 119.589 120.200 0.002 0.000 2.204 372 E HA -0.207 4.161 4.350 0.030 0.000 0.195 372 E C 1.855 178.453 176.600 -0.003 0.000 0.990 372 E CA 1.171 57.569 56.400 -0.003 0.000 0.821 372 E CB -0.432 29.266 29.700 -0.002 0.000 0.750 372 E HN 0.785 nan 8.360 nan 0.000 0.477 373 D N 0.329 120.729 120.400 0.001 0.000 2.137 373 D HA -0.053 4.605 4.640 0.030 0.000 0.202 373 D C 2.166 178.466 176.300 0.001 0.000 0.970 373 D CA 1.132 55.133 54.000 0.002 0.000 0.837 373 D CB -0.353 40.449 40.800 0.005 0.000 0.981 373 D HN 0.458 nan 8.370 nan 0.000 0.475 374 L N -1.214 120.011 121.223 0.004 0.000 2.395 374 L HA 0.293 4.651 4.340 0.030 0.000 0.218 374 L C 2.125 178.992 176.870 -0.004 0.000 1.130 374 L CA 0.982 55.824 54.840 0.004 0.000 0.826 374 L CB -0.353 41.714 42.059 0.012 0.000 0.941 374 L HN -0.148 nan 8.230 nan 0.000 0.451 375 A N 0.972 123.787 122.820 -0.008 0.000 1.930 375 A HA -0.125 4.213 4.320 0.030 0.000 0.217 375 A C 2.468 180.041 177.584 -0.018 0.000 1.175 375 A CA 1.495 53.521 52.037 -0.019 0.000 0.627 375 A CB -0.472 18.514 19.000 -0.023 0.000 0.815 375 A HN 0.523 nan 8.150 nan 0.000 0.443 376 R N -0.414 120.078 120.500 -0.013 0.000 2.081 376 R HA -0.093 4.265 4.340 0.030 0.000 0.235 376 R C 1.891 178.185 176.300 -0.010 0.000 1.131 376 R CA 1.476 57.569 56.100 -0.011 0.000 0.960 376 R CB -0.461 29.834 30.300 -0.008 0.000 0.856 376 R HN 0.444 nan 8.270 nan 0.000 0.436 377 I N 0.572 121.137 120.570 -0.008 0.000 2.252 377 I HA -0.181 4.007 4.170 0.030 0.000 0.245 377 I C 1.995 178.106 176.117 -0.010 0.000 1.102 377 I CA 1.519 62.815 61.300 -0.006 0.000 1.385 377 I CB -0.970 37.029 38.000 -0.002 0.000 1.064 377 I HN 0.058 nan 8.210 nan 0.000 0.414 378 S N 0.053 115.745 115.700 -0.013 0.000 2.421 378 S HA 0.141 4.629 4.470 0.030 0.000 0.224 378 S C 0.824 175.411 174.600 -0.022 0.000 1.035 378 S CA 0.138 58.328 58.200 -0.017 0.000 0.953 378 S CB 0.097 63.286 63.200 -0.019 0.000 0.810 378 S HN 0.068 nan 8.310 nan 0.000 0.497 379 L N 1.695 122.903 121.223 -0.025 0.000 2.358 379 L HA 0.430 4.788 4.340 0.030 0.000 0.268 379 L C 1.140 177.996 176.870 -0.023 0.000 1.032 379 L CA -0.150 54.672 54.840 -0.029 0.000 0.805 379 L CB 0.989 43.025 42.059 -0.039 0.000 1.253 379 L HN 0.067 nan 8.230 nan 0.000 0.452 380 K N 0.151 120.537 120.400 -0.023 0.000 2.274 380 K HA 0.300 4.638 4.320 0.030 0.000 0.219 380 K C -0.177 176.411 176.600 -0.020 0.000 1.058 380 K CA 0.031 56.306 56.287 -0.019 0.000 0.920 380 K CB 0.433 32.922 32.500 -0.017 0.000 1.124 380 K HN 0.227 nan 8.250 nan 0.000 0.464 381 K N 1.651 122.038 120.400 -0.022 0.000 2.865 381 K HA 0.204 4.542 4.320 0.030 0.000 0.215 381 K C -1.355 175.229 176.600 -0.026 0.000 1.120 381 K CA 0.010 56.284 56.287 -0.022 0.000 1.037 381 K CB 1.802 34.291 32.500 -0.017 0.000 1.233 381 K HN 0.355 nan 8.250 nan 0.000 0.577 382 E N 2.655 122.836 120.200 -0.032 0.000 2.366 382 E HA 0.223 4.591 4.350 0.030 0.000 0.266 382 E C -2.382 174.194 176.600 -0.039 0.000 1.051 382 E CA -1.642 54.732 56.400 -0.042 0.000 0.884 382 E CB -0.327 29.340 29.700 -0.055 0.000 1.006 382 E HN 0.180 nan 8.360 nan 0.000 0.417 383 P HA 0.320 nan 4.420 nan 0.000 0.286 383 P C -0.996 176.274 177.300 -0.049 0.000 1.321 383 P CA -0.530 62.547 63.100 -0.039 0.000 0.790 383 P CB 0.352 32.031 31.700 -0.036 0.000 0.897 384 L N 3.973 125.171 121.223 -0.042 0.000 2.426 384 L HA 0.183 4.541 4.340 0.030 0.000 0.271 384 L C 0.458 177.307 176.870 -0.036 0.000 1.169 384 L CA 0.182 54.995 54.840 -0.045 0.000 0.836 384 L CB 0.121 42.160 42.059 -0.033 0.000 1.112 384 L HN 0.293 nan 8.230 nan 0.000 0.465 385 Y N 1.513 121.789 120.300 -0.040 0.000 2.457 385 Y HA 0.701 5.269 4.550 0.030 0.000 0.343 385 Y C 0.098 175.995 175.900 -0.005 0.000 0.994 385 Y CA -1.635 56.454 58.100 -0.017 0.000 1.031 385 Y CB 1.931 40.384 38.460 -0.013 0.000 1.246 385 Y HN 0.408 nan 8.280 nan 0.000 0.449 386 V N 0.000 119.920 119.914 0.011 0.000 2.409 386 V HA 0.000 4.138 4.120 0.030 0.000 0.244 386 V CA 0.000 62.312 62.300 0.019 0.000 1.235 386 V CB 0.000 31.831 31.823 0.014 0.000 1.184 386 V HN 0.000 nan 8.190 nan 0.000 0.556