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 1u7w_1_C DATA FIRST_RESID 181 DATA SEQUENCE SPVNDLKHLN IMITAGPTRE PLDPVRYISD HSSGKMGFAI AAAAARRGAN DATA SEQUENCE VTLVSGPVSL PTPPFVKRVD VMTALEMEAA VNASVQQQNI FIGCAAVADY DATA SEQUENCE RAATVAPEXX XXXXXXXDEL TIKMVKNPDI VAGVAALKDH RPYVVGFAAE DATA SEQUENCE TNNVEEYARQ KRIRKNLDLI CANDXXXXXX XXXXXXNALH LFWQDGDKVL DATA SEQUENCE PLERKELLGQ LLLDEIVTRY DEKNR 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 181 S HA 0.000 nan 4.470 nan 0.000 0.327 181 S C 0.000 174.596 174.600 -0.007 0.000 1.055 181 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 181 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 182 P HA 0.366 nan 4.420 nan 0.000 0.214 182 P C 0.624 177.919 177.300 -0.009 0.000 1.167 182 P CA 1.098 64.193 63.100 -0.008 0.000 0.882 182 P CB -0.108 31.587 31.700 -0.009 0.000 0.777 183 V N -1.467 118.439 119.914 -0.012 0.000 4.247 183 V HA 0.225 4.345 4.120 -0.000 0.000 0.311 183 V C -0.511 175.570 176.094 -0.022 0.000 1.570 183 V CA -0.953 61.338 62.300 -0.015 0.000 0.886 183 V CB 0.462 32.276 31.823 -0.015 0.000 1.146 183 V HN 0.046 nan 8.190 nan 0.000 0.470 184 N N 1.865 120.548 118.700 -0.029 0.000 2.438 184 N HA 0.393 5.133 4.740 -0.000 0.000 0.282 184 N C -1.191 174.288 175.510 -0.053 0.000 1.037 184 N CA 0.260 53.283 53.050 -0.045 0.000 0.942 184 N CB 0.884 39.337 38.487 -0.057 0.000 1.136 184 N HN 0.916 nan 8.380 nan 0.000 0.481 185 D N 2.609 122.973 120.400 -0.060 0.000 2.567 185 D HA 0.034 4.674 4.640 -0.000 0.000 0.268 185 D C 0.076 176.333 176.300 -0.072 0.000 1.448 185 D CA 0.042 54.007 54.000 -0.058 0.000 0.811 185 D CB -0.207 40.573 40.800 -0.033 0.000 1.192 185 D HN 0.332 nan 8.370 nan 0.000 0.488 186 L N 1.377 122.540 121.223 -0.100 0.000 3.255 186 L HA 0.312 4.652 4.340 -0.000 0.000 0.293 186 L C 1.670 178.434 176.870 -0.177 0.000 1.302 186 L CA -0.487 54.289 54.840 -0.106 0.000 0.977 186 L CB 0.618 42.630 42.059 -0.079 0.000 1.390 186 L HN -0.125 nan 8.230 nan 0.000 0.588 187 K N -0.993 119.221 120.400 -0.309 0.000 2.147 187 K HA -0.117 4.202 4.320 -0.000 0.000 0.205 187 K C 0.458 176.725 176.600 -0.554 0.000 1.049 187 K CA 1.418 57.411 56.287 -0.489 0.000 0.936 187 K CB -0.244 31.857 32.500 -0.665 0.000 0.722 187 K HN 0.494 nan 8.250 nan 0.000 0.446 188 H N -0.128 118.929 119.070 -0.021 0.000 2.467 188 H HA 0.303 4.859 4.556 -0.000 0.000 0.275 188 H C -1.205 174.119 175.328 -0.006 0.000 1.131 188 H CA -0.743 55.298 56.048 -0.012 0.000 0.989 188 H CB 0.481 30.242 29.762 -0.001 0.000 1.696 188 H HN -0.048 nan 8.280 nan 0.000 0.574 189 L N 1.781 123.008 121.223 0.007 0.000 2.296 189 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 189 L C -0.769 176.079 176.870 -0.036 0.000 1.023 189 L CA -0.643 54.185 54.840 -0.020 0.000 0.812 189 L CB 1.067 43.084 42.059 -0.069 0.000 1.223 189 L HN 0.197 nan 8.230 nan 0.000 0.421 190 N N 5.521 124.205 118.700 -0.027 0.000 2.419 190 N HA 0.611 5.351 4.740 -0.000 0.000 0.277 190 N C -1.125 174.363 175.510 -0.037 0.000 1.006 190 N CA -0.161 52.879 53.050 -0.017 0.000 0.923 190 N CB 1.399 39.896 38.487 0.016 0.000 1.140 190 N HN 0.424 nan 8.380 nan 0.000 0.488 191 I N 1.747 122.295 120.570 -0.037 0.000 2.466 191 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 191 I C -0.625 175.480 176.117 -0.020 0.000 1.026 191 I CA -0.661 60.614 61.300 -0.042 0.000 1.078 191 I CB 1.851 39.807 38.000 -0.073 0.000 1.249 191 I HN 0.316 nan 8.210 nan 0.000 0.429 192 M N 7.374 126.983 119.600 0.015 0.000 2.436 192 M HA 0.661 5.141 4.480 -0.000 0.000 0.331 192 M C -1.662 174.557 176.300 -0.135 0.000 1.135 192 M CA -0.285 55.031 55.300 0.026 0.000 0.987 192 M CB 1.828 34.556 32.600 0.214 0.000 1.687 192 M HN 0.485 nan 8.290 nan 0.000 0.445 193 I N 3.471 123.934 120.570 -0.178 0.000 2.548 193 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 193 I C -0.442 175.537 176.117 -0.230 0.000 1.103 193 I CA -0.760 60.368 61.300 -0.287 0.000 1.049 193 I CB 2.516 40.391 38.000 -0.209 0.000 1.232 193 I HN 0.710 nan 8.210 nan 0.000 0.429 194 T N 2.691 117.085 114.554 -0.267 0.000 2.882 194 T HA 0.895 5.245 4.350 -0.000 0.000 0.287 194 T C -0.270 174.374 174.700 -0.094 0.000 0.992 194 T CA -0.542 61.495 62.100 -0.105 0.000 1.076 194 T CB 2.074 70.937 68.868 -0.010 0.000 0.961 194 T HN 0.756 nan 8.240 nan 0.000 0.490 195 A N 1.263 124.071 122.820 -0.020 0.000 2.609 195 A HA 0.996 5.316 4.320 -0.000 0.000 0.291 195 A C 0.361 177.999 177.584 0.091 0.000 1.096 195 A CA -0.231 51.827 52.037 0.036 0.000 0.684 195 A CB 1.021 20.103 19.000 0.138 0.000 1.282 195 A HN 2.380 nan 8.150 nan 0.000 0.412 196 G N -0.200 108.641 108.800 0.068 0.000 2.760 196 G HA2 0.089 4.049 3.960 -0.000 0.000 0.246 196 G HA3 0.089 4.049 3.960 -0.000 0.000 0.246 196 G C -3.033 171.878 174.900 0.018 0.000 1.359 196 G CA -0.112 45.012 45.100 0.039 0.000 0.861 196 G HN 1.006 nan 8.290 nan 0.000 0.541 197 P HA 0.619 nan 4.420 nan 0.000 0.304 197 P C -0.690 176.607 177.300 -0.004 0.000 1.310 197 P CA -0.213 62.890 63.100 0.004 0.000 0.796 197 P CB 2.038 33.739 31.700 0.002 0.000 1.297 198 T N 0.276 114.827 114.554 -0.006 0.000 2.886 198 T HA 0.384 4.734 4.350 -0.000 0.000 0.292 198 T C -0.478 174.206 174.700 -0.027 0.000 1.012 198 T CA -0.555 61.536 62.100 -0.015 0.000 0.982 198 T CB 0.660 69.530 68.868 0.003 0.000 1.018 198 T HN 0.223 nan 8.240 nan 0.000 0.451 199 R N 3.004 123.461 120.500 -0.073 0.000 2.265 199 R HA 0.348 4.688 4.340 -0.000 0.000 0.328 199 R C -0.595 175.692 176.300 -0.022 0.000 0.969 199 R CA -0.845 55.194 56.100 -0.101 0.000 0.832 199 R CB 1.046 31.115 30.300 -0.385 0.000 1.139 199 R HN 0.454 nan 8.270 nan 0.000 0.457 200 E N 4.307 124.545 120.200 0.064 0.000 2.089 200 E HA 0.210 4.560 4.350 -0.000 0.000 0.284 200 E C -2.344 174.324 176.600 0.114 0.000 1.023 200 E CA -2.567 53.877 56.400 0.075 0.000 0.819 200 E CB 1.234 30.984 29.700 0.083 0.000 1.076 200 E HN 0.244 nan 8.360 nan 0.000 0.396 201 P HA 0.095 nan 4.420 nan 0.000 0.271 201 P C 0.512 177.860 177.300 0.080 0.000 1.226 201 P CA 0.104 63.263 63.100 0.098 0.000 0.765 201 P CB 0.679 32.415 31.700 0.059 0.000 0.835 202 L N 1.998 123.270 121.223 0.081 0.000 2.298 202 L HA 0.147 4.487 4.340 -0.000 0.000 0.209 202 L C 0.521 177.414 176.870 0.038 0.000 1.084 202 L CA 0.858 55.727 54.840 0.048 0.000 0.816 202 L CB -0.247 41.830 42.059 0.030 0.000 0.967 202 L HN 0.484 nan 8.230 nan 0.000 0.460 203 D N -4.205 116.222 120.400 0.045 0.000 2.879 203 D HA 0.133 4.773 4.640 -0.000 0.000 0.346 203 D C -2.443 173.885 176.300 0.046 0.000 1.390 203 D CA -0.991 53.031 54.000 0.036 0.000 0.838 203 D CB 0.322 41.136 40.800 0.023 0.000 1.416 203 D HN -0.396 nan 8.370 nan 0.000 0.493 204 P HA -0.046 nan 4.420 nan 0.000 0.219 204 P C 1.393 178.725 177.300 0.053 0.000 1.146 204 P CA 1.646 64.770 63.100 0.040 0.000 0.808 204 P CB 0.179 31.895 31.700 0.027 0.000 0.779 205 V N -4.412 115.530 119.914 0.047 0.000 2.788 205 V HA 0.200 4.320 4.120 -0.000 0.000 0.241 205 V C 0.955 177.081 176.094 0.054 0.000 1.083 205 V CA 0.326 62.654 62.300 0.048 0.000 1.103 205 V CB -0.535 31.299 31.823 0.019 0.000 0.800 205 V HN -0.155 nan 8.190 nan 0.000 0.476 206 R N 0.806 121.325 120.500 0.031 0.000 2.500 206 R HA 0.630 4.970 4.340 -0.000 0.000 0.277 206 R C -1.038 175.311 176.300 0.082 0.000 1.026 206 R CA -0.303 55.786 56.100 -0.018 0.000 1.058 206 R CB 1.405 31.678 30.300 -0.045 0.000 1.078 206 R HN 0.674 nan 8.270 nan 0.000 0.509 207 Y N -1.099 119.199 120.300 -0.003 0.000 2.609 207 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 207 Y C -1.364 174.531 175.900 -0.008 0.000 1.129 207 Y CA -1.381 56.717 58.100 -0.003 0.000 1.040 207 Y CB 0.998 39.456 38.460 -0.003 0.000 1.310 207 Y HN 0.555 nan 8.280 nan 0.000 0.460 208 I N 1.957 122.677 120.570 0.251 0.000 2.648 208 I HA 0.803 4.973 4.170 -0.000 0.000 0.304 208 I C -0.684 175.566 176.117 0.221 0.000 1.009 208 I CA -0.427 60.959 61.300 0.143 0.000 1.114 208 I CB 1.804 39.854 38.000 0.083 0.000 1.293 208 I HN 0.826 nan 8.210 nan 0.000 0.449 209 S N 3.678 119.449 115.700 0.118 0.000 2.565 209 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 209 S C -1.613 172.964 174.600 -0.039 0.000 1.144 209 S CA -0.740 57.508 58.200 0.080 0.000 0.849 209 S CB 1.258 64.562 63.200 0.173 0.000 1.103 209 S HN 0.681 nan 8.310 nan 0.000 0.455 210 D N 1.424 121.803 120.400 -0.035 0.000 2.423 210 D HA 0.401 5.041 4.640 -0.000 0.000 0.255 210 D C -0.409 175.827 176.300 -0.107 0.000 1.174 210 D CA 0.068 54.028 54.000 -0.067 0.000 1.008 210 D CB 0.298 41.103 40.800 0.008 0.000 1.101 210 D HN 0.477 nan 8.370 nan 0.000 0.516 211 H N -0.141 118.950 119.070 0.035 0.000 2.489 211 H HA 0.541 5.097 4.556 -0.000 0.000 0.322 211 H C -0.343 174.992 175.328 0.011 0.000 1.091 211 H CA -0.080 55.982 56.048 0.024 0.000 1.291 211 H CB 1.270 31.043 29.762 0.019 0.000 1.436 211 H HN 0.162 nan 8.280 nan 0.000 0.480 212 S N 1.062 116.840 115.700 0.131 0.000 2.608 212 S HA 0.101 4.571 4.470 -0.000 0.000 0.285 212 S C 0.426 175.035 174.600 0.016 0.000 1.108 212 S CA -0.093 58.138 58.200 0.052 0.000 0.858 212 S CB 0.597 63.813 63.200 0.027 0.000 1.077 212 S HN 0.624 nan 8.310 nan 0.000 0.450 213 S N 2.061 117.747 115.700 -0.023 0.000 2.505 213 S HA 0.473 4.943 4.470 -0.000 0.000 0.216 213 S C 1.556 176.078 174.600 -0.129 0.000 1.018 213 S CA 0.885 59.044 58.200 -0.068 0.000 0.911 213 S CB 0.280 63.436 63.200 -0.073 0.000 0.818 213 S HN 2.469 nan 8.310 nan 0.000 0.497 214 G N 2.019 110.765 108.800 -0.089 0.000 2.176 214 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 214 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 214 G C 0.981 175.845 174.900 -0.061 0.000 0.979 214 G CA 0.456 45.513 45.100 -0.072 0.000 0.641 214 G HN 0.386 nan 8.290 nan 0.000 0.530 215 K N -0.582 119.759 120.400 -0.099 0.000 2.001 215 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 215 K C 2.428 179.037 176.600 0.015 0.000 1.050 215 K CA 1.985 58.239 56.287 -0.055 0.000 0.934 215 K CB -0.430 32.037 32.500 -0.055 0.000 0.718 215 K HN 0.473 nan 8.250 nan 0.000 0.443 216 M N 0.843 120.422 119.600 -0.034 0.000 2.088 216 M HA -0.160 4.320 4.480 -0.000 0.000 0.256 216 M C 2.064 178.323 176.300 -0.069 0.000 1.071 216 M CA 2.237 57.491 55.300 -0.076 0.000 1.097 216 M CB -1.090 31.386 32.600 -0.206 0.000 1.315 216 M HN 0.274 nan 8.290 nan 0.000 0.406 217 G N -1.239 107.527 108.800 -0.057 0.000 2.433 217 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 217 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 217 G C 1.318 176.244 174.900 0.043 0.000 1.186 217 G CA 0.917 45.992 45.100 -0.041 0.000 0.779 217 G HN 0.473 nan 8.290 nan 0.000 0.543 218 F N 1.935 121.834 119.950 -0.083 0.000 2.154 218 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 218 F C 3.033 178.806 175.800 -0.044 0.000 1.087 218 F CA 0.896 58.862 58.000 -0.056 0.000 1.274 218 F CB -0.512 38.459 39.000 -0.048 0.000 1.009 218 F HN 0.251 nan 8.300 nan 0.000 0.485 219 A N -0.105 122.797 122.820 0.137 0.000 1.969 219 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 219 A C 2.253 179.856 177.584 0.032 0.000 1.169 219 A CA 1.414 53.492 52.037 0.068 0.000 0.635 219 A CB -0.931 18.098 19.000 0.048 0.000 0.810 219 A HN 0.402 nan 8.150 nan 0.000 0.445 220 I N -0.612 119.965 120.570 0.012 0.000 2.500 220 I HA -0.162 4.008 4.170 -0.000 0.000 0.252 220 I C 2.892 178.992 176.117 -0.028 0.000 1.142 220 I CA 0.778 62.078 61.300 0.000 0.000 1.451 220 I CB -0.301 37.700 38.000 0.002 0.000 1.093 220 I HN 0.339 nan 8.210 nan 0.000 0.430 221 A N 1.083 123.866 122.820 -0.062 0.000 1.873 221 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 221 A C 2.579 180.134 177.584 -0.050 0.000 1.186 221 A CA 1.824 53.804 52.037 -0.096 0.000 0.616 221 A CB -0.843 18.033 19.000 -0.207 0.000 0.823 221 A HN 0.392 nan 8.150 nan 0.000 0.442 222 A N -0.023 122.784 122.820 -0.022 0.000 1.865 222 A HA 0.100 4.419 4.320 -0.000 0.000 0.217 222 A C 2.546 180.139 177.584 0.015 0.000 1.191 222 A CA 2.427 54.470 52.037 0.010 0.000 0.623 222 A CB -1.197 17.823 19.000 0.033 0.000 0.826 222 A HN 1.155 nan 8.150 nan 0.000 0.444 223 A N -0.317 122.509 122.820 0.011 0.000 1.940 223 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 223 A C 2.495 180.079 177.584 0.000 0.000 1.176 223 A CA 2.340 54.382 52.037 0.010 0.000 0.631 223 A CB -0.986 18.020 19.000 0.010 0.000 0.814 223 A HN 1.090 nan 8.150 nan 0.000 0.446 224 A N -0.269 122.544 122.820 -0.011 0.000 1.873 224 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 224 A C 2.506 180.080 177.584 -0.017 0.000 1.186 224 A CA 1.917 53.939 52.037 -0.024 0.000 0.616 224 A CB -1.052 17.924 19.000 -0.040 0.000 0.823 224 A HN 1.099 nan 8.150 nan 0.000 0.442 225 A N -0.564 122.258 122.820 0.003 0.000 2.019 225 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 225 A C 2.196 179.811 177.584 0.052 0.000 1.164 225 A CA 1.611 53.670 52.037 0.037 0.000 0.644 225 A CB -0.479 18.580 19.000 0.098 0.000 0.805 225 A HN 0.524 nan 8.150 nan 0.000 0.449 226 R N -0.585 119.943 120.500 0.047 0.000 2.152 226 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 226 R C 1.431 177.737 176.300 0.010 0.000 1.117 226 R CA 1.098 57.226 56.100 0.047 0.000 0.981 226 R CB -0.086 30.235 30.300 0.035 0.000 0.870 226 R HN 0.449 nan 8.270 nan 0.000 0.451 227 R N -0.922 119.570 120.500 -0.013 0.000 2.426 227 R HA 0.143 4.483 4.340 -0.000 0.000 0.263 227 R C 0.153 176.414 176.300 -0.066 0.000 0.961 227 R CA 0.482 56.561 56.100 -0.035 0.000 1.086 227 R CB 1.038 31.318 30.300 -0.034 0.000 1.186 227 R HN 0.326 nan 8.270 nan 0.000 0.537 228 G N 1.009 109.765 108.800 -0.074 0.000 2.289 228 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 228 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 228 G C -0.163 174.657 174.900 -0.133 0.000 1.089 228 G CA 0.142 45.167 45.100 -0.126 0.000 0.939 228 G HN 0.455 nan 8.290 nan 0.000 0.499 229 A N -0.213 122.550 122.820 -0.094 0.000 2.320 229 A HA 0.768 5.088 4.320 -0.000 0.000 0.334 229 A C 0.394 177.938 177.584 -0.066 0.000 1.147 229 A CA -0.324 51.661 52.037 -0.086 0.000 0.820 229 A CB 0.849 19.805 19.000 -0.073 0.000 1.218 229 A HN 0.632 nan 8.150 nan 0.000 0.482 230 N N 1.651 120.319 118.700 -0.053 0.000 2.448 230 N HA 0.330 5.070 4.740 -0.000 0.000 0.250 230 N C -1.080 174.415 175.510 -0.026 0.000 1.136 230 N CA -0.133 52.898 53.050 -0.031 0.000 0.953 230 N CB 0.300 38.780 38.487 -0.012 0.000 1.251 230 N HN 0.312 nan 8.380 nan 0.000 0.502 231 V N 2.875 122.774 119.914 -0.025 0.000 2.427 231 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 231 V C 0.221 176.293 176.094 -0.036 0.000 1.034 231 V CA -0.374 61.903 62.300 -0.037 0.000 0.893 231 V CB 1.648 33.442 31.823 -0.048 0.000 0.982 231 V HN 0.501 nan 8.190 nan 0.000 0.452 232 T N 6.191 120.721 114.554 -0.040 0.000 2.809 232 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 232 T C -0.760 173.898 174.700 -0.070 0.000 0.992 232 T CA -0.262 61.816 62.100 -0.037 0.000 0.957 232 T CB 1.227 70.094 68.868 -0.003 0.000 0.942 232 T HN 0.399 nan 8.240 nan 0.000 0.439 233 L N 5.210 126.368 121.223 -0.109 0.000 2.298 233 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 233 L C -0.803 175.999 176.870 -0.114 0.000 1.013 233 L CA -0.499 54.238 54.840 -0.173 0.000 0.824 233 L CB 1.174 43.034 42.059 -0.332 0.000 1.221 233 L HN 0.432 nan 8.230 nan 0.000 0.418 234 V N 4.582 124.455 119.914 -0.069 0.000 2.270 234 V HA 0.363 4.483 4.120 -0.000 0.000 0.263 234 V C 0.390 176.481 176.094 -0.005 0.000 1.066 234 V CA -0.248 62.045 62.300 -0.013 0.000 0.857 234 V CB 0.597 32.443 31.823 0.037 0.000 1.099 234 V HN 0.845 nan 8.190 nan 0.000 0.476 235 S N 4.201 119.908 115.700 0.011 0.000 2.480 235 S HA 0.709 5.179 4.470 -0.000 0.000 0.286 235 S C 0.593 175.239 174.600 0.077 0.000 1.180 235 S CA -0.048 58.203 58.200 0.086 0.000 1.075 235 S CB 1.236 64.557 63.200 0.201 0.000 0.996 235 S HN 0.837 nan 8.310 nan 0.000 0.487 236 G N 3.400 112.242 108.800 0.071 0.000 2.588 236 G HA2 0.443 4.403 3.960 -0.000 0.000 0.278 236 G HA3 0.443 4.403 3.960 -0.000 0.000 0.278 236 G C -2.670 172.244 174.900 0.023 0.000 1.307 236 G CA -1.498 43.620 45.100 0.030 0.000 1.016 236 G HN 0.642 nan 8.290 nan 0.000 0.503 237 P HA 0.177 nan 4.420 nan 0.000 0.264 237 P C -0.227 177.047 177.300 -0.043 0.000 1.229 237 P CA 0.277 63.354 63.100 -0.039 0.000 0.780 237 P CB 0.604 32.251 31.700 -0.089 0.000 0.808 238 V N 0.712 120.599 119.914 -0.045 0.000 3.159 238 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 238 V C -0.029 175.997 176.094 -0.114 0.000 1.190 238 V CA -0.969 61.268 62.300 -0.104 0.000 1.037 238 V CB 2.040 33.739 31.823 -0.207 0.000 1.060 238 V HN 0.258 nan 8.190 nan 0.000 0.437 239 S N 2.905 118.520 115.700 -0.141 0.000 2.912 239 S HA 0.686 5.156 4.470 -0.000 0.000 0.184 239 S C -0.419 174.078 174.600 -0.171 0.000 1.390 239 S CA -0.315 57.816 58.200 -0.115 0.000 1.088 239 S CB -0.883 62.268 63.200 -0.081 0.000 1.284 239 S HN 0.573 nan 8.310 nan 0.000 0.502 240 L N 2.505 123.593 121.223 -0.226 0.000 2.393 240 L HA 0.610 4.950 4.340 -0.000 0.000 0.260 240 L C -2.316 174.510 176.870 -0.073 0.000 1.002 240 L CA -2.263 52.408 54.840 -0.281 0.000 0.818 240 L CB 2.499 44.087 42.059 -0.786 0.000 1.369 240 L HN 0.185 nan 8.230 nan 0.000 0.412 241 P HA 0.158 nan 4.420 nan 0.000 0.285 241 P C -0.758 176.661 177.300 0.199 0.000 1.259 241 P CA -0.342 62.802 63.100 0.074 0.000 0.794 241 P CB 1.037 32.753 31.700 0.027 0.000 0.940 242 T N 5.311 119.958 114.554 0.155 0.000 2.761 242 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 242 T C -1.962 172.764 174.700 0.042 0.000 0.931 242 T CA -0.407 61.764 62.100 0.117 0.000 1.164 242 T CB -0.770 68.124 68.868 0.043 0.000 0.876 242 T HN 0.366 nan 8.240 nan 0.000 0.534 243 P HA 0.039 nan 4.420 nan 0.000 0.266 243 P C -2.327 174.940 177.300 -0.056 0.000 1.180 243 P CA -0.984 62.117 63.100 0.002 0.000 0.765 243 P CB -0.197 31.500 31.700 -0.006 0.000 0.806 244 P HA 0.013 nan 4.420 nan 0.000 0.266 244 P C -0.369 176.812 177.300 -0.198 0.000 1.215 244 P CA 0.368 63.288 63.100 -0.300 0.000 0.763 244 P CB -0.119 31.351 31.700 -0.383 0.000 0.806 245 F N -0.222 119.715 119.950 -0.021 0.000 2.737 245 F HA -0.180 4.347 4.527 -0.000 0.000 0.288 245 F C 0.056 175.832 175.800 -0.040 0.000 0.708 245 F CA 0.013 57.997 58.000 -0.027 0.000 1.483 245 F CB -2.220 36.764 39.000 -0.027 0.000 1.745 245 F HN 0.080 nan 8.300 nan 0.000 0.354 246 V N 1.010 120.971 119.914 0.077 0.000 2.398 246 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 246 V C 0.562 176.649 176.094 -0.011 0.000 1.026 246 V CA -1.177 61.128 62.300 0.007 0.000 0.868 246 V CB 1.887 33.668 31.823 -0.069 0.000 0.982 246 V HN 0.156 nan 8.190 nan 0.000 0.443 247 K N 5.356 125.750 120.400 -0.010 0.000 2.338 247 K HA 0.290 4.610 4.320 -0.000 0.000 0.290 247 K C 0.057 176.632 176.600 -0.042 0.000 1.069 247 K CA -0.259 56.021 56.287 -0.012 0.000 0.941 247 K CB 0.327 32.826 32.500 -0.002 0.000 1.023 247 K HN 0.643 nan 8.250 nan 0.000 0.477 248 R N 3.615 124.091 120.500 -0.040 0.000 2.393 248 R HA 0.326 4.666 4.340 -0.000 0.000 0.310 248 R C -1.442 174.845 176.300 -0.023 0.000 0.968 248 R CA -0.652 55.416 56.100 -0.054 0.000 0.867 248 R CB 1.255 31.525 30.300 -0.049 0.000 1.124 248 R HN 0.347 nan 8.270 nan 0.000 0.450 249 V N 4.902 124.803 119.914 -0.022 0.000 2.376 249 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 249 V C -0.471 175.627 176.094 0.006 0.000 1.015 249 V CA -0.811 61.487 62.300 -0.003 0.000 0.834 249 V CB 1.485 33.309 31.823 0.001 0.000 1.001 249 V HN 0.827 nan 8.190 nan 0.000 0.428 250 D N 3.428 123.836 120.400 0.014 0.000 2.210 250 D HA 0.643 5.283 4.640 -0.000 0.000 0.249 250 D C -0.234 176.074 176.300 0.013 0.000 1.062 250 D CA 0.111 54.124 54.000 0.022 0.000 0.891 250 D CB 2.781 43.597 40.800 0.026 0.000 1.186 250 D HN 0.493 nan 8.370 nan 0.000 0.432 251 V N -1.552 118.369 119.914 0.013 0.000 3.202 251 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 251 V C 0.017 176.106 176.094 -0.008 0.000 1.283 251 V CA -0.848 61.454 62.300 0.004 0.000 1.065 251 V CB 2.365 34.194 31.823 0.011 0.000 1.079 251 V HN 0.387 nan 8.190 nan 0.000 0.448 252 M N 0.848 120.438 119.600 -0.017 0.000 2.971 252 M HA 0.259 4.739 4.480 -0.000 0.000 0.238 252 M C 0.981 177.261 176.300 -0.033 0.000 1.582 252 M CA 1.409 56.686 55.300 -0.038 0.000 1.223 252 M CB -0.094 32.477 32.600 -0.049 0.000 1.238 252 M HN 1.018 nan 8.290 nan 0.000 0.568 253 T N -1.455 113.089 114.554 -0.016 0.000 2.944 253 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 253 T C 1.203 175.905 174.700 0.003 0.000 1.010 253 T CA -0.126 61.971 62.100 -0.005 0.000 1.025 253 T CB 2.181 71.050 68.868 0.001 0.000 1.079 253 T HN 0.193 nan 8.240 nan 0.000 0.516 254 A N 1.226 124.050 122.820 0.007 0.000 1.869 254 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 254 A C 2.329 179.917 177.584 0.008 0.000 1.203 254 A CA 1.878 53.919 52.037 0.008 0.000 0.638 254 A CB -1.393 17.607 19.000 0.000 0.000 0.831 254 A HN 0.882 nan 8.150 nan 0.000 0.450 255 L N -0.920 120.306 121.223 0.005 0.000 2.129 255 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 255 L C 2.569 179.442 176.870 0.005 0.000 1.087 255 L CA 1.921 56.763 54.840 0.003 0.000 0.757 255 L CB -0.587 41.475 42.059 0.004 0.000 0.896 255 L HN 0.537 nan 8.230 nan 0.000 0.434 256 E N -0.730 119.474 120.200 0.006 0.000 2.158 256 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 256 E C 2.187 178.794 176.600 0.013 0.000 0.982 256 E CA 0.741 57.145 56.400 0.007 0.000 0.823 256 E CB -0.029 29.673 29.700 0.004 0.000 0.766 256 E HN 0.424 nan 8.360 nan 0.000 0.468 257 M N 1.002 120.613 119.600 0.019 0.000 2.132 257 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 257 M C 2.327 178.649 176.300 0.036 0.000 1.065 257 M CA 1.538 56.859 55.300 0.034 0.000 1.122 257 M CB 0.094 32.719 32.600 0.042 0.000 1.365 257 M HN 0.007 nan 8.290 nan 0.000 0.411 258 E N -0.045 120.168 120.200 0.021 0.000 2.110 258 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 258 E C 1.754 178.352 176.600 -0.003 0.000 0.988 258 E CA 1.298 57.701 56.400 0.006 0.000 0.804 258 E CB -0.056 29.641 29.700 -0.005 0.000 0.745 258 E HN 0.613 nan 8.360 nan 0.000 0.458 259 A N 1.320 124.141 122.820 0.001 0.000 1.877 259 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 259 A C 2.413 179.998 177.584 0.001 0.000 1.186 259 A CA 1.841 53.877 52.037 -0.002 0.000 0.620 259 A CB -0.772 18.227 19.000 -0.000 0.000 0.822 259 A HN 0.409 nan 8.150 nan 0.000 0.443 260 A N -0.772 122.055 122.820 0.011 0.000 1.933 260 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 260 A C 2.245 179.845 177.584 0.027 0.000 1.175 260 A CA 1.717 53.765 52.037 0.018 0.000 0.628 260 A CB -0.850 18.165 19.000 0.024 0.000 0.814 260 A HN 0.356 nan 8.150 nan 0.000 0.444 261 V N 0.765 120.700 119.914 0.035 0.000 2.307 261 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 261 V C 2.118 178.201 176.094 -0.019 0.000 1.045 261 V CA 2.296 64.621 62.300 0.042 0.000 1.024 261 V CB -0.983 30.866 31.823 0.043 0.000 0.651 261 V HN 0.662 nan 8.190 nan 0.000 0.449 262 N N -0.073 118.604 118.700 -0.037 0.000 2.309 262 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 262 N C 1.902 177.393 175.510 -0.031 0.000 1.018 262 N CA 0.929 53.949 53.050 -0.050 0.000 0.876 262 N CB -0.196 38.263 38.487 -0.046 0.000 0.972 262 N HN 0.499 nan 8.380 nan 0.000 0.434 263 A N 1.059 123.870 122.820 -0.015 0.000 1.859 263 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 263 A C 2.053 179.631 177.584 -0.011 0.000 1.198 263 A CA 2.158 54.189 52.037 -0.011 0.000 0.629 263 A CB -0.464 18.535 19.000 -0.003 0.000 0.830 263 A HN 0.405 nan 8.150 nan 0.000 0.446 264 S N -1.752 113.948 115.700 -0.000 0.000 2.749 264 S HA 0.256 4.726 4.470 -0.000 0.000 0.246 264 S C 1.031 175.640 174.600 0.015 0.000 1.023 264 S CA 0.436 58.639 58.200 0.005 0.000 1.012 264 S CB 0.228 63.436 63.200 0.013 0.000 0.942 264 S HN 0.496 nan 8.310 nan 0.000 0.531 265 V N 1.901 121.815 119.914 0.000 0.000 2.594 265 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 265 V C 2.083 178.186 176.094 0.014 0.000 1.069 265 V CA 1.975 64.275 62.300 0.001 0.000 1.082 265 V CB -0.577 31.181 31.823 -0.108 0.000 0.680 265 V HN 0.650 nan 8.190 nan 0.000 0.469 266 Q N -0.937 118.865 119.800 0.004 0.000 2.515 266 Q HA -0.092 4.247 4.340 -0.000 0.000 0.212 266 Q C 1.524 177.558 176.000 0.056 0.000 0.970 266 Q CA 0.693 56.514 55.803 0.030 0.000 0.941 266 Q CB 0.171 28.894 28.738 -0.025 0.000 0.998 266 Q HN 0.676 nan 8.270 nan 0.000 0.518 267 Q N -0.615 119.212 119.800 0.045 0.000 2.198 267 Q HA 0.078 4.418 4.340 -0.000 0.000 0.209 267 Q C -0.666 175.374 176.000 0.068 0.000 0.848 267 Q CA 0.046 55.882 55.803 0.055 0.000 0.974 267 Q CB 0.946 29.701 28.738 0.029 0.000 1.115 267 Q HN 0.084 nan 8.270 nan 0.000 0.494 268 Q N -0.337 119.510 119.800 0.078 0.000 2.245 268 Q HA 0.286 4.626 4.340 -0.000 0.000 0.256 268 Q C 0.236 176.281 176.000 0.075 0.000 0.942 268 Q CA -0.230 55.617 55.803 0.074 0.000 0.896 268 Q CB 1.110 29.909 28.738 0.102 0.000 1.272 268 Q HN 0.147 nan 8.270 nan 0.000 0.442 269 N N 0.891 119.606 118.700 0.025 0.000 2.250 269 N HA 0.077 4.817 4.740 -0.000 0.000 0.181 269 N C 0.153 175.620 175.510 -0.070 0.000 1.017 269 N CA 0.900 53.940 53.050 -0.017 0.000 0.866 269 N CB 0.647 39.048 38.487 -0.144 0.000 0.985 269 N HN 0.484 nan 8.380 nan 0.000 0.429 270 I N -0.182 120.343 120.570 -0.075 0.000 2.647 270 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 270 I C -1.470 174.725 176.117 0.130 0.000 1.078 270 I CA -0.882 60.422 61.300 0.007 0.000 1.048 270 I CB 2.660 40.574 38.000 -0.142 0.000 1.239 270 I HN -0.204 nan 8.210 nan 0.000 0.421 271 F N 6.955 126.927 119.950 0.036 0.000 2.507 271 F HA 0.633 5.160 4.527 -0.000 0.000 0.328 271 F C -1.193 174.642 175.800 0.059 0.000 1.136 271 F CA -0.526 57.493 58.000 0.033 0.000 0.930 271 F CB 1.081 40.097 39.000 0.026 0.000 1.166 271 F HN 0.166 nan 8.300 nan 0.000 0.436 272 I N 5.925 126.125 120.570 -0.615 0.000 2.390 272 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 272 I C 0.428 176.165 176.117 -0.634 0.000 1.016 272 I CA -0.789 60.289 61.300 -0.371 0.000 1.151 272 I CB 1.523 39.455 38.000 -0.114 0.000 1.293 272 I HN 0.836 nan 8.210 nan 0.000 0.458 273 G N 4.551 113.111 108.800 -0.400 0.000 2.663 273 G HA2 0.277 4.237 3.960 -0.000 0.000 0.320 273 G HA3 0.277 4.237 3.960 -0.000 0.000 0.320 273 G C 0.534 175.453 174.900 0.031 0.000 0.937 273 G CA -0.302 44.681 45.100 -0.196 0.000 1.332 273 G HN 0.811 nan 8.290 nan 0.000 0.461 274 C N 2.278 121.500 119.300 -0.129 0.000 2.527 274 C HA 0.418 4.878 4.460 -0.000 0.000 0.280 274 C C 2.169 177.076 174.990 -0.139 0.000 1.353 274 C CA 0.205 59.049 59.018 -0.291 0.000 1.749 274 C CB -0.850 26.603 27.740 -0.477 0.000 2.088 274 C HN 0.854 nan 8.230 nan 0.000 0.508 275 A N 1.108 123.890 122.820 -0.064 0.000 2.622 275 A HA 0.303 4.623 4.320 -0.000 0.000 0.235 275 A C 0.813 178.404 177.584 0.011 0.000 1.013 275 A CA 1.003 53.033 52.037 -0.011 0.000 0.765 275 A CB 0.053 19.067 19.000 0.023 0.000 0.921 275 A HN 0.872 nan 8.150 nan 0.000 0.506 276 A N 3.656 126.483 122.820 0.012 0.000 3.202 276 A HA 0.481 4.801 4.320 -0.000 0.000 0.258 276 A C 0.398 177.997 177.584 0.025 0.000 1.572 276 A CA -0.388 51.664 52.037 0.025 0.000 1.241 276 A CB -0.879 18.137 19.000 0.027 0.000 1.127 276 A HN 1.062 nan 8.150 nan 0.000 0.648 277 V N 1.015 120.946 119.914 0.029 0.000 2.644 277 V HA 0.120 4.240 4.120 -0.000 0.000 0.305 277 V C 1.221 177.322 176.094 0.012 0.000 1.053 277 V CA 0.383 62.696 62.300 0.022 0.000 1.186 277 V CB -0.265 31.574 31.823 0.026 0.000 0.895 277 V HN 0.779 nan 8.190 nan 0.000 0.490 278 A N 3.770 126.597 122.820 0.011 0.000 2.491 278 A HA 0.184 4.504 4.320 -0.000 0.000 0.261 278 A C 1.031 178.599 177.584 -0.028 0.000 1.101 278 A CA -0.387 51.660 52.037 0.017 0.000 0.772 278 A CB -0.095 18.927 19.000 0.037 0.000 1.043 278 A HN 0.902 nan 8.150 nan 0.000 0.501 279 D N 0.619 120.984 120.400 -0.059 0.000 2.269 279 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 279 D C -0.381 175.591 176.300 -0.547 0.000 0.963 279 D CA 1.746 55.579 54.000 -0.277 0.000 0.864 279 D CB 0.006 40.634 40.800 -0.286 0.000 0.936 279 D HN 0.650 nan 8.370 nan 0.000 0.505 280 Y N -0.681 119.630 120.300 0.019 0.000 2.545 280 Y HA 0.399 4.949 4.550 -0.000 0.000 0.348 280 Y C 0.549 176.460 175.900 0.019 0.000 1.002 280 Y CA -1.256 56.854 58.100 0.017 0.000 1.039 280 Y CB 1.643 40.111 38.460 0.014 0.000 1.271 280 Y HN -0.293 nan 8.280 nan 0.000 0.467 281 R N 0.819 121.429 120.500 0.182 0.000 2.930 281 R HA 0.973 5.313 4.340 -0.000 0.000 0.257 281 R C -1.195 175.167 176.300 0.103 0.000 1.107 281 R CA -1.320 54.847 56.100 0.112 0.000 0.999 281 R CB 1.267 31.608 30.300 0.069 0.000 1.209 281 R HN 0.656 nan 8.270 nan 0.000 0.486 282 A N 0.401 123.264 122.820 0.071 0.000 2.388 282 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 282 A C 1.150 178.762 177.584 0.046 0.000 1.095 282 A CA 0.018 52.087 52.037 0.053 0.000 0.791 282 A CB 0.540 19.565 19.000 0.043 0.000 1.029 282 A HN 0.949 nan 8.150 nan 0.000 0.489 283 A N 1.930 124.773 122.820 0.037 0.000 1.877 283 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 283 A C 1.078 178.677 177.584 0.026 0.000 1.186 283 A CA 2.025 54.081 52.037 0.032 0.000 0.620 283 A CB -0.293 18.721 19.000 0.023 0.000 0.822 283 A HN 0.853 nan 8.150 nan 0.000 0.443 284 T N -0.018 114.549 114.554 0.022 0.000 3.066 284 T HA 0.439 4.789 4.350 -0.000 0.000 0.318 284 T C -0.697 174.015 174.700 0.019 0.000 0.979 284 T CA -0.550 61.561 62.100 0.018 0.000 1.025 284 T CB 1.443 70.319 68.868 0.014 0.000 1.002 284 T HN 0.070 nan 8.240 nan 0.000 0.453 285 V N 2.947 122.874 119.914 0.021 0.000 2.599 285 V HA 0.425 4.545 4.120 -0.000 0.000 0.300 285 V C 1.066 177.171 176.094 0.018 0.000 1.034 285 V CA -0.403 61.910 62.300 0.023 0.000 1.115 285 V CB 0.302 32.140 31.823 0.025 0.000 0.934 285 V HN 1.040 nan 8.190 nan 0.000 0.485 286 A N 7.989 130.820 122.820 0.018 0.000 2.351 286 A HA 0.537 4.857 4.320 -0.000 0.000 0.257 286 A C -0.534 177.059 177.584 0.015 0.000 1.087 286 A CA -1.019 51.026 52.037 0.014 0.000 0.798 286 A CB 0.179 19.186 19.000 0.012 0.000 1.033 286 A HN 0.745 nan 8.150 nan 0.000 0.488 287 P HA 0.022 nan 4.420 nan 0.000 0.218 287 P C 0.155 177.462 177.300 0.012 0.000 1.152 287 P CA 1.127 64.234 63.100 0.011 0.000 0.826 287 P CB 0.401 32.107 31.700 0.009 0.000 0.790 299 E N 0.200 120.394 120.200 -0.010 0.000 2.368 299 E HA 0.530 4.880 4.350 -0.000 0.000 0.257 299 E C -0.438 176.155 176.600 -0.012 0.000 1.022 299 E CA -0.702 55.691 56.400 -0.012 0.000 0.886 299 E CB 1.760 31.453 29.700 -0.012 0.000 1.740 299 E HN 0.263 nan 8.360 nan 0.000 0.456 300 L N -0.818 120.396 121.223 -0.014 0.000 2.884 300 L HA 0.227 4.567 4.340 -0.000 0.000 0.155 300 L C -0.854 176.007 176.870 -0.016 0.000 1.296 300 L CA 0.335 55.166 54.840 -0.014 0.000 0.946 300 L CB 1.326 43.376 42.059 -0.016 0.000 1.862 300 L HN 0.700 nan 8.230 nan 0.000 0.529 301 T N 1.747 116.289 114.554 -0.020 0.000 1.183 301 T HA -0.052 4.298 4.350 -0.000 0.000 0.708 301 T C -0.717 173.969 174.700 -0.023 0.000 0.972 301 T CA 0.067 62.153 62.100 -0.023 0.000 3.745 301 T CB -1.001 67.855 68.868 -0.020 0.000 2.139 301 T HN 0.207 nan 8.240 nan 0.000 0.410 302 I N 2.216 122.768 120.570 -0.029 0.000 2.336 302 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 302 I C 0.545 176.643 176.117 -0.032 0.000 0.991 302 I CA -0.791 60.493 61.300 -0.025 0.000 1.227 302 I CB 1.458 39.444 38.000 -0.024 0.000 1.366 302 I HN 0.249 nan 8.210 nan 0.000 0.466 303 K N 7.125 127.513 120.400 -0.019 0.000 2.349 303 K HA 0.497 4.817 4.320 -0.000 0.000 0.288 303 K C -0.850 175.745 176.600 -0.009 0.000 1.058 303 K CA 0.438 56.715 56.287 -0.017 0.000 0.953 303 K CB 0.466 32.964 32.500 -0.005 0.000 0.997 303 K HN 0.511 nan 8.250 nan 0.000 0.477 304 M N 2.716 122.303 119.600 -0.021 0.000 2.550 304 M HA 0.421 4.901 4.480 -0.000 0.000 0.292 304 M C -1.435 174.905 176.300 0.068 0.000 1.221 304 M CA -1.285 54.024 55.300 0.014 0.000 0.873 304 M CB 2.370 34.957 32.600 -0.022 0.000 1.727 304 M HN 0.300 nan 8.290 nan 0.000 0.459 305 V N 1.847 121.858 119.914 0.161 0.000 2.735 305 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 305 V C -0.872 175.408 176.094 0.311 0.000 1.061 305 V CA -0.722 61.701 62.300 0.205 0.000 0.913 305 V CB 2.260 34.146 31.823 0.106 0.000 1.005 305 V HN 0.857 nan 8.190 nan 0.000 0.428 306 K N 4.549 125.113 120.400 0.273 0.000 2.401 306 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 306 K C 0.267 176.815 176.600 -0.086 0.000 1.018 306 K CA 0.307 56.550 56.287 -0.073 0.000 0.981 306 K CB 0.205 32.633 32.500 -0.121 0.000 0.933 306 K HN 0.866 nan 8.250 nan 0.000 0.477 307 N N 3.292 121.892 118.700 -0.167 0.000 2.445 307 N HA 0.224 4.964 4.740 -0.000 0.000 0.264 307 N C -2.438 173.020 175.510 -0.086 0.000 1.227 307 N CA -1.433 51.564 53.050 -0.087 0.000 0.963 307 N CB 0.654 39.095 38.487 -0.077 0.000 1.188 307 N HN 0.468 nan 8.380 nan 0.000 0.491 308 P HA -0.001 nan 4.420 nan 0.000 0.275 308 P C -1.217 176.061 177.300 -0.037 0.000 1.227 308 P CA -0.035 63.041 63.100 -0.039 0.000 0.781 308 P CB 0.685 32.369 31.700 -0.025 0.000 0.906 309 D N 2.801 123.181 120.400 -0.034 0.000 2.338 309 D HA 0.077 4.717 4.640 -0.000 0.000 0.255 309 D C 1.265 177.562 176.300 -0.005 0.000 1.237 309 D CA -0.130 53.860 54.000 -0.016 0.000 0.883 309 D CB 0.356 41.149 40.800 -0.012 0.000 1.087 309 D HN 0.222 nan 8.370 nan 0.000 0.485 310 I N 3.535 124.116 120.570 0.018 0.000 2.193 310 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 310 I C 2.467 178.579 176.117 -0.008 0.000 1.084 310 I CA 0.341 61.648 61.300 0.012 0.000 1.365 310 I CB -0.176 37.863 38.000 0.064 0.000 1.064 310 I HN 0.301 nan 8.210 nan 0.000 0.410 311 V N 1.203 121.183 119.914 0.110 0.000 2.392 311 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 311 V C 2.647 178.756 176.094 0.025 0.000 1.059 311 V CA 2.171 64.567 62.300 0.160 0.000 1.051 311 V CB -0.432 31.573 31.823 0.302 0.000 0.658 311 V HN 0.463 nan 8.190 nan 0.000 0.455 312 A N -0.119 122.713 122.820 0.020 0.000 1.933 312 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 312 A C 2.368 179.929 177.584 -0.038 0.000 1.175 312 A CA 1.912 53.947 52.037 -0.004 0.000 0.628 312 A CB -1.354 17.646 19.000 -0.000 0.000 0.814 312 A HN 0.650 nan 8.150 nan 0.000 0.444 313 G N -0.597 108.167 108.800 -0.060 0.000 2.418 313 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 313 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 313 G C 1.480 176.310 174.900 -0.117 0.000 1.158 313 G CA 1.286 46.339 45.100 -0.078 0.000 0.771 313 G HN 0.340 nan 8.290 nan 0.000 0.545 314 V N 1.486 121.282 119.914 -0.198 0.000 2.358 314 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 314 V C 3.285 179.298 176.094 -0.135 0.000 1.047 314 V CA 1.787 63.933 62.300 -0.257 0.000 1.035 314 V CB -0.833 30.641 31.823 -0.582 0.000 0.658 314 V HN 0.445 nan 8.190 nan 0.000 0.452 315 A N 0.000 122.767 122.820 -0.088 0.000 2.019 315 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 315 A C 2.166 179.730 177.584 -0.034 0.000 1.164 315 A CA 1.807 53.819 52.037 -0.042 0.000 0.644 315 A CB -0.465 18.524 19.000 -0.018 0.000 0.805 315 A HN 0.599 nan 8.150 nan 0.000 0.449 316 A N -1.225 121.572 122.820 -0.039 0.000 2.275 316 A HA 0.479 4.799 4.320 -0.000 0.000 0.212 316 A C 0.480 178.050 177.584 -0.024 0.000 1.201 316 A CA -0.319 51.702 52.037 -0.026 0.000 0.843 316 A CB -0.245 18.741 19.000 -0.024 0.000 0.873 316 A HN 0.305 nan 8.150 nan 0.000 0.492 317 L N 0.332 121.537 121.223 -0.031 0.000 2.514 317 L HA 0.055 4.395 4.340 -0.000 0.000 0.280 317 L C 1.267 178.139 176.870 0.003 0.000 1.223 317 L CA 0.881 55.712 54.840 -0.015 0.000 0.864 317 L CB 0.231 42.281 42.059 -0.014 0.000 1.118 317 L HN 0.268 nan 8.230 nan 0.000 0.494 318 K N 0.644 121.052 120.400 0.013 0.000 2.323 318 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 318 K C -0.510 176.109 176.600 0.032 0.000 1.043 318 K CA 0.551 56.848 56.287 0.018 0.000 0.997 318 K CB 0.272 32.781 32.500 0.014 0.000 0.807 318 K HN 0.829 nan 8.250 nan 0.000 0.497 319 D N -2.112 118.327 120.400 0.064 0.000 2.964 319 D HA 0.216 4.856 4.640 -0.000 0.000 0.234 319 D C -0.783 175.644 176.300 0.211 0.000 1.223 319 D CA -0.744 53.319 54.000 0.107 0.000 0.889 319 D CB 0.839 41.731 40.800 0.154 0.000 1.609 319 D HN 0.082 nan 8.370 nan 0.000 0.523 320 H N -1.049 118.030 119.070 0.016 0.000 2.931 320 H HA -0.156 4.400 4.556 -0.000 0.000 0.290 320 H C -0.448 174.892 175.328 0.020 0.000 1.264 320 H CA 0.786 56.848 56.048 0.022 0.000 1.140 320 H CB -1.065 28.705 29.762 0.014 0.000 1.343 320 H HN 0.595 nan 8.280 nan 0.000 0.403 321 R N 2.208 122.748 120.500 0.066 0.000 2.298 321 R HA 0.255 4.595 4.340 -0.000 0.000 0.310 321 R C -2.112 174.233 176.300 0.075 0.000 1.068 321 R CA -1.310 54.818 56.100 0.047 0.000 0.957 321 R CB 0.732 31.046 30.300 0.023 0.000 1.003 321 R HN 0.154 nan 8.270 nan 0.000 0.454 322 P HA -0.002 nan 4.420 nan 0.000 0.293 322 P C -1.242 176.170 177.300 0.188 0.000 1.304 322 P CA -0.437 62.754 63.100 0.152 0.000 0.767 322 P CB 0.372 32.163 31.700 0.152 0.000 1.247 323 Y N 0.172 120.560 120.300 0.147 0.000 2.442 323 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 323 Y C -0.514 175.471 175.900 0.142 0.000 1.129 323 Y CA 0.187 58.388 58.100 0.168 0.000 1.365 323 Y CB 0.271 38.893 38.460 0.270 0.000 1.233 323 Y HN -0.034 nan 8.280 nan 0.000 0.529 324 V N 7.449 127.193 119.914 -0.283 0.000 2.448 324 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 324 V C -0.733 175.277 176.094 -0.140 0.000 1.025 324 V CA -0.948 61.320 62.300 -0.053 0.000 0.859 324 V CB 1.330 33.169 31.823 0.027 0.000 0.988 324 V HN 0.588 nan 8.190 nan 0.000 0.431 325 V N 3.590 123.525 119.914 0.035 0.000 2.513 325 V HA 0.923 5.043 4.120 -0.000 0.000 0.299 325 V C 0.627 176.768 176.094 0.078 0.000 1.035 325 V CA -0.147 62.170 62.300 0.029 0.000 0.889 325 V CB 1.683 33.553 31.823 0.078 0.000 0.988 325 V HN 0.982 nan 8.190 nan 0.000 0.440 326 G N 1.935 110.746 108.800 0.020 0.000 2.714 326 G HA2 0.798 4.758 3.960 -0.000 0.000 0.292 326 G HA3 0.798 4.758 3.960 -0.000 0.000 0.292 326 G C -1.830 173.044 174.900 -0.044 0.000 1.308 326 G CA -0.501 44.661 45.100 0.104 0.000 0.964 326 G HN 0.336 nan 8.290 nan 0.000 0.484 327 F N -0.446 119.546 119.950 0.070 0.000 2.579 327 F HA 0.754 5.281 4.527 -0.000 0.000 0.324 327 F C 0.387 176.237 175.800 0.084 0.000 1.058 327 F CA -0.742 57.305 58.000 0.078 0.000 0.944 327 F CB 2.826 41.861 39.000 0.058 0.000 1.245 327 F HN 0.634 nan 8.300 nan 0.000 0.477 328 A N 1.470 124.423 122.820 0.222 0.000 2.385 328 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 328 A C -1.277 176.409 177.584 0.171 0.000 1.094 328 A CA -0.601 51.537 52.037 0.169 0.000 0.729 328 A CB 0.654 19.734 19.000 0.133 0.000 1.194 328 A HN 0.919 nan 8.150 nan 0.000 0.442 329 A N 3.187 126.091 122.820 0.140 0.000 2.478 329 A HA 0.641 4.961 4.320 -0.000 0.000 0.327 329 A C -0.069 177.555 177.584 0.068 0.000 1.431 329 A CA -0.315 51.790 52.037 0.113 0.000 1.014 329 A CB 0.055 19.115 19.000 0.100 0.000 1.143 329 A HN 0.685 nan 8.150 nan 0.000 0.532 330 E N 0.909 121.148 120.200 0.066 0.000 2.222 330 E HA 0.435 4.785 4.350 -0.000 0.000 0.267 330 E C 0.664 177.272 176.600 0.012 0.000 0.963 330 E CA -0.071 56.338 56.400 0.014 0.000 0.837 330 E CB 1.588 31.314 29.700 0.042 0.000 1.183 330 E HN 0.609 nan 8.360 nan 0.000 0.403 331 T N -2.218 112.317 114.554 -0.032 0.000 3.010 331 T HA 0.159 4.509 4.350 -0.000 0.000 0.257 331 T C 0.182 174.883 174.700 0.003 0.000 1.020 331 T CA -0.187 61.907 62.100 -0.011 0.000 0.938 331 T CB -0.164 68.688 68.868 -0.026 0.000 1.049 331 T HN 0.515 nan 8.240 nan 0.000 0.522 332 N N -0.270 118.432 118.700 0.003 0.000 3.545 332 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 332 N C -0.825 174.766 175.510 0.134 0.000 1.380 332 N CA -0.714 52.368 53.050 0.055 0.000 0.892 332 N CB -0.250 38.262 38.487 0.042 0.000 1.441 332 N HN 0.036 nan 8.380 nan 0.000 0.497 333 N N -0.782 118.019 118.700 0.168 0.000 2.727 333 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 333 N C 0.350 176.019 175.510 0.265 0.000 1.048 333 N CA 0.530 53.716 53.050 0.227 0.000 0.714 333 N CB -0.482 38.233 38.487 0.380 0.000 0.959 333 N HN 0.423 nan 8.380 nan 0.000 0.544 334 V N 0.137 120.159 119.914 0.180 0.000 2.227 334 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 334 V C 2.172 178.329 176.094 0.104 0.000 1.046 334 V CA 2.524 64.926 62.300 0.171 0.000 1.015 334 V CB -0.674 31.261 31.823 0.186 0.000 0.648 334 V HN 0.580 nan 8.190 nan 0.000 0.460 335 E N -0.182 120.057 120.200 0.066 0.000 2.219 335 E HA -0.318 4.032 4.350 -0.000 0.000 0.198 335 E C 2.097 178.504 176.600 -0.321 0.000 0.998 335 E CA 1.765 58.048 56.400 -0.193 0.000 0.818 335 E CB -0.073 29.608 29.700 -0.032 0.000 0.741 335 E HN 0.739 nan 8.360 nan 0.000 0.477 336 E N -0.646 119.463 120.200 -0.153 0.000 2.015 336 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 336 E C 1.708 178.141 176.600 -0.278 0.000 0.991 336 E CA 1.502 57.763 56.400 -0.231 0.000 0.802 336 E CB -0.244 29.320 29.700 -0.225 0.000 0.759 336 E HN 0.383 nan 8.360 nan 0.000 0.447 337 Y N 0.197 120.433 120.300 -0.106 0.000 2.242 337 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 337 Y C 2.178 178.011 175.900 -0.111 0.000 1.137 337 Y CA 0.967 59.019 58.100 -0.081 0.000 1.181 337 Y CB -0.457 37.984 38.460 -0.031 0.000 0.989 337 Y HN 0.187 nan 8.280 nan 0.000 0.527 338 A N 0.518 123.326 122.820 -0.019 0.000 1.865 338 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 338 A C 2.297 179.745 177.584 -0.226 0.000 1.191 338 A CA 1.792 53.770 52.037 -0.098 0.000 0.623 338 A CB -0.651 18.271 19.000 -0.130 0.000 0.826 338 A HN 0.348 nan 8.150 nan 0.000 0.444 339 R N -0.672 119.549 120.500 -0.464 0.000 2.103 339 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 339 R C 2.453 178.637 176.300 -0.192 0.000 1.142 339 R CA 1.897 57.764 56.100 -0.389 0.000 0.960 339 R CB -0.372 29.655 30.300 -0.455 0.000 0.858 339 R HN 0.721 nan 8.270 nan 0.000 0.439 340 Q N 0.014 119.716 119.800 -0.163 0.000 2.119 340 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 340 Q C 1.981 177.955 176.000 -0.044 0.000 0.972 340 Q CA 1.151 56.892 55.803 -0.102 0.000 0.847 340 Q CB 0.073 28.741 28.738 -0.117 0.000 0.903 340 Q HN 0.278 nan 8.270 nan 0.000 0.433 341 K N 0.455 120.845 120.400 -0.017 0.000 2.057 341 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 341 K C 2.135 178.742 176.600 0.011 0.000 1.050 341 K CA 0.735 57.034 56.287 0.019 0.000 0.935 341 K CB -0.089 32.441 32.500 0.051 0.000 0.715 341 K HN 0.065 nan 8.250 nan 0.000 0.439 342 R N 1.149 121.648 120.500 -0.002 0.000 2.083 342 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 342 R C 2.193 178.494 176.300 0.002 0.000 1.137 342 R CA 1.459 57.566 56.100 0.012 0.000 0.951 342 R CB -0.224 30.090 30.300 0.024 0.000 0.851 342 R HN 0.150 nan 8.270 nan 0.000 0.434 343 I N -0.256 120.305 120.570 -0.016 0.000 2.233 343 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 343 I C 2.774 178.885 176.117 -0.010 0.000 1.093 343 I CA 1.088 62.379 61.300 -0.016 0.000 1.380 343 I CB -0.335 37.646 38.000 -0.033 0.000 1.067 343 I HN 0.198 nan 8.210 nan 0.000 0.413 344 R N 1.339 121.833 120.500 -0.010 0.000 2.120 344 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 344 R C 1.974 178.276 176.300 0.003 0.000 1.123 344 R CA 1.367 57.465 56.100 -0.003 0.000 0.975 344 R CB 0.072 30.373 30.300 0.002 0.000 0.866 344 R HN 0.293 nan 8.270 nan 0.000 0.446 345 K N -0.448 119.957 120.400 0.009 0.000 2.400 345 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 345 K C 0.278 176.882 176.600 0.006 0.000 1.033 345 K CA 0.379 56.674 56.287 0.013 0.000 1.021 345 K CB 0.121 32.638 32.500 0.028 0.000 0.808 345 K HN 0.270 nan 8.250 nan 0.000 0.505 346 N N 1.062 119.763 118.700 0.002 0.000 2.780 346 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 346 N C -0.958 174.545 175.510 -0.012 0.000 1.102 346 N CA -0.098 52.950 53.050 -0.004 0.000 0.697 346 N CB -1.109 37.374 38.487 -0.007 0.000 1.028 346 N HN 0.085 nan 8.380 nan 0.000 0.554 347 L N 0.182 121.400 121.223 -0.007 0.000 2.418 347 L HA 0.256 4.596 4.340 -0.000 0.000 0.265 347 L C 1.590 178.425 176.870 -0.059 0.000 1.143 347 L CA -0.724 54.098 54.840 -0.029 0.000 0.809 347 L CB 0.478 42.538 42.059 0.002 0.000 1.124 347 L HN 0.028 nan 8.230 nan 0.000 0.456 348 D N 0.772 121.064 120.400 -0.181 0.000 2.162 348 D HA 0.062 4.702 4.640 -0.000 0.000 0.203 348 D C 0.080 176.354 176.300 -0.042 0.000 0.967 348 D CA 1.389 55.256 54.000 -0.221 0.000 0.840 348 D CB 0.541 40.873 40.800 -0.781 0.000 0.972 348 D HN 0.182 nan 8.370 nan 0.000 0.482 349 L N -0.056 121.132 121.223 -0.058 0.000 2.466 349 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 349 L C -1.812 175.083 176.870 0.041 0.000 0.973 349 L CA -0.718 54.179 54.840 0.096 0.000 0.826 349 L CB 2.976 45.117 42.059 0.138 0.000 1.372 349 L HN -0.191 nan 8.230 nan 0.000 0.409 350 I N 2.703 123.323 120.570 0.083 0.000 2.769 350 I HA 0.606 4.776 4.170 -0.000 0.000 0.298 350 I C -1.392 174.702 176.117 -0.038 0.000 1.128 350 I CA -0.342 60.957 61.300 -0.002 0.000 1.031 350 I CB 1.843 39.890 38.000 0.078 0.000 1.235 350 I HN 0.763 nan 8.210 nan 0.000 0.423 351 C N 6.424 125.552 119.300 -0.286 0.000 2.345 351 C HA 0.903 5.363 4.460 -0.000 0.000 0.323 351 C C 0.416 175.380 174.990 -0.044 0.000 1.276 351 C CA -0.554 58.304 59.018 -0.267 0.000 1.543 351 C CB 0.065 27.386 27.740 -0.699 0.000 2.211 351 C HN 0.774 nan 8.230 nan 0.000 0.493 352 A N 3.814 126.710 122.820 0.128 0.000 2.354 352 A HA 0.998 5.318 4.320 -0.000 0.000 0.321 352 A C -0.477 177.230 177.584 0.206 0.000 1.125 352 A CA -0.513 51.653 52.037 0.216 0.000 0.799 352 A CB 1.095 20.306 19.000 0.351 0.000 1.293 352 A HN 1.075 nan 8.150 nan 0.000 0.452 353 N N -0.235 118.579 118.700 0.191 0.000 3.116 353 N HA 0.495 5.235 4.740 -0.000 0.000 0.244 353 N C -1.332 174.257 175.510 0.131 0.000 1.485 353 N CA -0.665 52.481 53.050 0.159 0.000 0.884 353 N CB 0.760 39.338 38.487 0.152 0.000 1.415 353 N HN 0.499 nan 8.380 nan 0.000 0.524 368 A N 1.729 124.577 122.820 0.045 0.000 3.048 368 A HA 0.268 4.588 4.320 -0.000 0.000 0.264 368 A C 0.684 178.295 177.584 0.045 0.000 1.796 368 A CA -0.141 51.912 52.037 0.027 0.000 1.445 368 A CB -0.898 18.109 19.000 0.011 0.000 1.074 368 A HN 0.522 nan 8.150 nan 0.000 0.621 369 L N 1.336 122.596 121.223 0.062 0.000 2.559 369 L HA -0.030 4.310 4.340 -0.000 0.000 0.282 369 L C 0.591 177.506 176.870 0.076 0.000 1.232 369 L CA 0.664 55.557 54.840 0.089 0.000 0.885 369 L CB 0.165 42.281 42.059 0.095 0.000 1.131 369 L HN 0.703 nan 8.230 nan 0.000 0.498 370 H N 4.382 123.422 119.070 -0.050 0.000 2.906 370 H HA 0.425 4.981 4.556 -0.000 0.000 0.324 370 H C -0.842 174.251 175.328 -0.393 0.000 0.973 370 H CA -0.980 54.938 56.048 -0.216 0.000 1.321 370 H CB 0.948 30.602 29.762 -0.181 0.000 1.535 370 H HN 0.411 nan 8.280 nan 0.000 0.518 371 L N 5.151 126.274 121.223 -0.167 0.000 2.357 371 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 371 L C -0.922 175.685 176.870 -0.439 0.000 1.080 371 L CA -0.515 54.233 54.840 -0.152 0.000 0.803 371 L CB 0.918 43.051 42.059 0.123 0.000 1.174 371 L HN 0.511 nan 8.230 nan 0.000 0.443 372 F N 0.524 120.585 119.950 0.186 0.000 2.569 372 F HA 0.525 5.052 4.527 -0.000 0.000 0.312 372 F C -0.278 175.696 175.800 0.290 0.000 1.109 372 F CA -0.577 57.459 58.000 0.061 0.000 0.919 372 F CB 1.582 40.522 39.000 -0.100 0.000 1.211 372 F HN 0.561 nan 8.300 nan 0.000 0.446 373 W N 1.157 122.554 121.300 0.161 0.000 3.165 373 W HA 0.529 5.189 4.660 -0.000 0.000 0.351 373 W C 0.594 177.167 176.519 0.090 0.000 1.164 373 W CA -0.930 56.480 57.345 0.109 0.000 1.074 373 W CB 0.806 30.331 29.460 0.108 0.000 1.499 373 W HN 0.570 nan 8.180 nan 0.000 0.600 374 Q N -0.176 119.816 119.800 0.320 0.000 2.234 374 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 374 Q C 0.618 176.634 176.000 0.026 0.000 0.980 374 Q CA 2.252 58.138 55.803 0.138 0.000 0.869 374 Q CB -0.056 28.780 28.738 0.164 0.000 0.912 374 Q HN 0.511 nan 8.270 nan 0.000 0.436 375 D N -1.582 118.823 120.400 0.007 0.000 2.441 375 D HA 0.222 4.862 4.640 -0.000 0.000 0.210 375 D C 0.343 176.398 176.300 -0.409 0.000 1.102 375 D CA 0.795 54.749 54.000 -0.077 0.000 0.840 375 D CB 1.276 42.188 40.800 0.186 0.000 0.990 375 D HN 0.332 nan 8.370 nan 0.000 0.505 376 G N 0.447 108.531 108.800 -1.194 0.000 2.694 376 G HA2 0.481 4.441 3.960 -0.000 0.000 0.246 376 G HA3 0.481 4.441 3.960 -0.000 0.000 0.246 376 G C -1.891 172.111 174.900 -1.496 0.000 1.205 376 G CA -0.378 43.978 45.100 -1.240 0.000 0.891 376 G HN 0.153 nan 8.290 nan 0.000 0.515 377 D N -1.481 118.104 120.400 -1.359 0.000 2.785 377 D HA 0.469 5.109 4.640 -0.000 0.000 0.239 377 D C -1.005 175.187 176.300 -0.181 0.000 1.142 377 D CA -0.644 52.917 54.000 -0.731 0.000 0.734 377 D CB 1.584 42.148 40.800 -0.393 0.000 1.820 377 D HN 0.549 nan 8.370 nan 0.000 0.461 378 K N 0.944 121.409 120.400 0.109 0.000 2.433 378 K HA 0.819 5.139 4.320 -0.000 0.000 0.252 378 K C -1.624 175.006 176.600 0.050 0.000 1.015 378 K CA -0.967 55.406 56.287 0.143 0.000 0.860 378 K CB 2.287 34.943 32.500 0.260 0.000 1.359 378 K HN 0.377 nan 8.250 nan 0.000 0.452 379 V N 2.507 122.376 119.914 -0.075 0.000 2.914 379 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 379 V C -0.913 175.134 176.094 -0.078 0.000 1.084 379 V CA -0.982 61.197 62.300 -0.201 0.000 0.963 379 V CB 1.715 33.317 31.823 -0.368 0.000 1.025 379 V HN 0.618 nan 8.190 nan 0.000 0.432 380 L N 3.256 124.445 121.223 -0.058 0.000 2.410 380 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 380 L C -2.753 174.108 176.870 -0.016 0.000 0.983 380 L CA -1.787 53.042 54.840 -0.018 0.000 0.822 380 L CB 2.284 44.350 42.059 0.011 0.000 1.285 380 L HN 0.401 nan 8.230 nan 0.000 0.409 381 P HA 0.099 nan 4.420 nan 0.000 0.270 381 P C -0.365 176.939 177.300 0.007 0.000 1.223 381 P CA -0.493 62.603 63.100 -0.006 0.000 0.785 381 P CB 0.632 32.329 31.700 -0.004 0.000 0.923 382 L N 1.979 123.207 121.223 0.009 0.000 2.499 382 L HA 0.172 4.512 4.340 -0.000 0.000 0.281 382 L C 0.476 177.355 176.870 0.015 0.000 1.234 382 L CA 1.278 56.128 54.840 0.016 0.000 0.839 382 L CB -0.122 41.945 42.059 0.013 0.000 1.104 382 L HN 0.475 nan 8.230 nan 0.000 0.500 383 E N 1.100 121.311 120.200 0.018 0.000 2.427 383 E HA 0.328 4.678 4.350 -0.000 0.000 0.279 383 E C -1.272 175.338 176.600 0.016 0.000 1.120 383 E CA -0.872 55.537 56.400 0.016 0.000 0.869 383 E CB 0.874 30.584 29.700 0.017 0.000 1.393 383 E HN 0.515 nan 8.360 nan 0.000 0.443 384 R N 1.731 122.238 120.500 0.013 0.000 2.489 384 R HA 0.055 4.395 4.340 -0.000 0.000 0.287 384 R C 0.816 177.125 176.300 0.015 0.000 1.053 384 R CA -0.042 56.065 56.100 0.011 0.000 1.036 384 R CB 0.551 30.856 30.300 0.008 0.000 0.966 384 R HN 0.413 nan 8.270 nan 0.000 0.432 385 K N 3.031 123.439 120.400 0.014 0.000 2.052 385 K HA -0.284 4.036 4.320 -0.000 0.000 0.215 385 K C 1.086 177.699 176.600 0.022 0.000 1.053 385 K CA 2.212 58.510 56.287 0.017 0.000 0.934 385 K CB -0.027 32.478 32.500 0.008 0.000 0.717 385 K HN 0.525 nan 8.250 nan 0.000 0.450 386 E N 0.109 120.320 120.200 0.018 0.000 2.048 386 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 386 E C 1.944 178.556 176.600 0.022 0.000 1.021 386 E CA 1.666 58.079 56.400 0.021 0.000 0.825 386 E CB -0.524 29.185 29.700 0.016 0.000 0.756 386 E HN 0.238 nan 8.360 nan 0.000 0.454 387 L N -0.098 121.136 121.223 0.019 0.000 2.131 387 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 387 L C 2.065 178.950 176.870 0.024 0.000 1.092 387 L CA 1.115 55.966 54.840 0.018 0.000 0.759 387 L CB -0.339 41.729 42.059 0.015 0.000 0.903 387 L HN 0.173 nan 8.230 nan 0.000 0.435 388 L N -0.959 120.282 121.223 0.030 0.000 2.141 388 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 388 L C 2.270 179.171 176.870 0.052 0.000 1.094 388 L CA 1.745 56.611 54.840 0.042 0.000 0.763 388 L CB -1.063 41.025 42.059 0.048 0.000 0.908 388 L HN 0.258 nan 8.230 nan 0.000 0.437 389 G N -1.414 107.412 108.800 0.043 0.000 2.404 389 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 389 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 389 G C 1.392 176.314 174.900 0.037 0.000 1.174 389 G CA 0.683 45.810 45.100 0.044 0.000 0.780 389 G HN 0.512 nan 8.290 nan 0.000 0.537 390 Q N -0.402 119.414 119.800 0.027 0.000 2.084 390 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 390 Q C 2.572 178.582 176.000 0.017 0.000 0.978 390 Q CA 0.915 56.729 55.803 0.018 0.000 0.844 390 Q CB -0.275 28.471 28.738 0.013 0.000 0.898 390 Q HN 0.330 nan 8.270 nan 0.000 0.426 391 L N 0.091 121.328 121.223 0.022 0.000 2.046 391 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 391 L C 2.129 179.012 176.870 0.022 0.000 1.077 391 L CA 1.229 56.081 54.840 0.019 0.000 0.747 391 L CB -0.711 41.362 42.059 0.023 0.000 0.896 391 L HN 0.217 nan 8.230 nan 0.000 0.432 392 L N -1.164 120.085 121.223 0.043 0.000 2.027 392 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 392 L C 2.316 179.208 176.870 0.037 0.000 1.074 392 L CA 1.450 56.325 54.840 0.059 0.000 0.745 392 L CB -0.832 41.302 42.059 0.124 0.000 0.898 392 L HN 0.225 nan 8.230 nan 0.000 0.433 393 L N -0.415 120.828 121.223 0.033 0.000 2.012 393 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 393 L C 1.960 178.820 176.870 -0.015 0.000 1.073 393 L CA 2.088 56.933 54.840 0.009 0.000 0.748 393 L CB -0.993 41.068 42.059 0.003 0.000 0.891 393 L HN 0.314 nan 8.230 nan 0.000 0.431 394 D N -0.782 119.609 120.400 -0.015 0.000 2.149 394 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 394 D C 2.130 178.399 176.300 -0.051 0.000 0.990 394 D CA 1.184 55.167 54.000 -0.029 0.000 0.839 394 D CB 0.022 40.810 40.800 -0.020 0.000 0.948 394 D HN 0.365 nan 8.370 nan 0.000 0.460 395 E N 0.089 120.259 120.200 -0.050 0.000 2.072 395 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 395 E C 2.293 178.812 176.600 -0.135 0.000 0.985 395 E CA 0.475 56.820 56.400 -0.093 0.000 0.801 395 E CB -0.150 29.510 29.700 -0.067 0.000 0.750 395 E HN 0.418 nan 8.360 nan 0.000 0.452 396 I N 0.329 120.852 120.570 -0.080 0.000 2.226 396 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 396 I C 2.351 178.389 176.117 -0.132 0.000 1.100 396 I CA 0.654 61.911 61.300 -0.072 0.000 1.374 396 I CB -0.189 37.814 38.000 0.005 0.000 1.057 396 I HN -0.064 nan 8.210 nan 0.000 0.413 397 V N 0.370 120.228 119.914 -0.093 0.000 2.358 397 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 397 V C 2.485 178.528 176.094 -0.084 0.000 1.047 397 V CA 2.348 64.611 62.300 -0.062 0.000 1.035 397 V CB -1.000 30.800 31.823 -0.039 0.000 0.658 397 V HN 0.464 nan 8.190 nan 0.000 0.452 398 T N -0.351 114.129 114.554 -0.123 0.000 2.652 398 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 398 T C 2.144 176.706 174.700 -0.231 0.000 1.039 398 T CA 1.785 63.795 62.100 -0.149 0.000 1.153 398 T CB -0.283 68.498 68.868 -0.146 0.000 0.863 398 T HN 0.207 nan 8.240 nan 0.000 0.428 399 R N 0.015 120.324 120.500 -0.319 0.000 2.091 399 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 399 R C 2.100 178.084 176.300 -0.526 0.000 1.136 399 R CA 1.314 57.152 56.100 -0.436 0.000 0.959 399 R CB -0.952 29.090 30.300 -0.430 0.000 0.856 399 R HN 0.549 nan 8.270 nan 0.000 0.437 400 Y N 1.293 121.133 120.300 -0.767 0.000 2.089 400 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 400 Y C 1.736 177.399 175.900 -0.396 0.000 1.139 400 Y CA 1.956 59.545 58.100 -0.852 0.000 1.123 400 Y CB -0.466 37.620 38.460 -0.623 0.000 0.980 400 Y HN 0.082 nan 8.280 nan 0.000 0.493 401 D N 0.242 120.393 120.400 -0.416 0.000 2.149 401 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 401 D C 2.078 178.192 176.300 -0.310 0.000 0.990 401 D CA 1.592 55.358 54.000 -0.390 0.000 0.839 401 D CB -0.265 40.431 40.800 -0.172 0.000 0.948 401 D HN 0.634 nan 8.370 nan 0.000 0.460 402 E N 1.068 121.117 120.200 -0.252 0.000 2.017 402 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 402 E C 2.030 178.540 176.600 -0.151 0.000 0.997 402 E CA 0.956 57.255 56.400 -0.168 0.000 0.804 402 E CB 0.048 29.659 29.700 -0.149 0.000 0.757 402 E HN 0.065 nan 8.360 nan 0.000 0.448 403 K N 0.712 121.011 120.400 -0.168 0.000 2.152 403 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 403 K C 0.244 176.777 176.600 -0.111 0.000 1.048 403 K CA 0.627 56.873 56.287 -0.068 0.000 0.933 403 K CB -0.220 32.327 32.500 0.078 0.000 0.721 403 K HN 0.178 nan 8.250 nan 0.000 0.447 404 N N 2.057 120.607 118.700 -0.251 0.000 2.438 404 N HA -0.009 4.731 4.740 -0.000 0.000 0.267 404 N C -0.701 174.729 175.510 -0.132 0.000 1.222 404 N CA 0.312 53.228 53.050 -0.224 0.000 0.930 404 N CB 0.435 38.698 38.487 -0.375 0.000 1.083 404 N HN 0.179 nan 8.380 nan 0.000 0.476 405 R N 0.000 120.453 120.500 -0.079 0.000 2.786 405 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 405 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 405 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535