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 1u7z_1_B DATA FIRST_RESID 181 DATA SEQUENCE SPVNDLKHLN IMITAGPTRE PLDPVRYISD HSSGKMGFAI AAAAARRGAN DATA SEQUENCE VTLVSGPVSL PTPPFVKRVD VMTALEMEAA VNASVQQQNI FIGCAAVADY DATA SEQUENCE RAATVAPEKI XXXXXXXXEL TIKMVKNPDI VAGVAALKDH RPYVVGFAAE DATA SEQUENCE TNNVEEYARQ KRIRKNLDLI CANDVSQPTQ GFNSDNNALH LFWQDGDKVL DATA SEQUENCE PLERKELLGQ LLLDEIVTRY DEKNRR 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 0.000 174.603 174.600 0.005 0.000 1.055 181 S CA 0.000 58.216 58.200 0.027 0.000 1.107 181 S CB 0.000 63.228 63.200 0.047 0.000 0.593 182 P HA 0.364 nan 4.420 nan 0.000 0.274 182 P C -0.067 177.214 177.300 -0.032 0.000 1.246 182 P CA -0.515 62.576 63.100 -0.015 0.000 0.795 182 P CB 0.419 32.110 31.700 -0.015 0.000 1.006 183 V N 1.375 121.268 119.914 -0.035 0.000 2.788 183 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 183 V C 0.637 176.688 176.094 -0.071 0.000 1.069 183 V CA 0.158 62.429 62.300 -0.048 0.000 1.173 183 V CB -0.629 31.170 31.823 -0.040 0.000 0.925 183 V HN 0.527 nan 8.190 nan 0.000 0.492 184 N N 4.697 123.340 118.700 -0.096 0.000 3.254 184 N HA 0.070 4.810 4.740 -0.000 0.000 0.308 184 N C 0.342 175.763 175.510 -0.148 0.000 1.281 184 N CA 0.268 53.237 53.050 -0.136 0.000 1.212 184 N CB 0.022 38.407 38.487 -0.171 0.000 1.478 184 N HN 0.852 nan 8.380 nan 0.000 0.548 185 D N 0.148 120.481 120.400 -0.112 0.000 2.348 185 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 185 D C 0.918 177.143 176.300 -0.125 0.000 0.970 185 D CA 0.664 54.604 54.000 -0.101 0.000 0.889 185 D CB 0.155 40.920 40.800 -0.058 0.000 0.912 185 D HN 0.403 nan 8.370 nan 0.000 0.524 186 L N 0.363 121.498 121.223 -0.146 0.000 2.872 186 L HA 0.226 4.566 4.340 -0.000 0.000 0.245 186 L C 1.865 178.615 176.870 -0.199 0.000 1.211 186 L CA -0.297 54.453 54.840 -0.149 0.000 1.013 186 L CB 0.084 42.066 42.059 -0.129 0.000 1.326 186 L HN -0.009 nan 8.230 nan 0.000 0.525 187 K N -1.445 118.772 120.400 -0.305 0.000 2.439 187 K HA -0.087 4.233 4.320 -0.000 0.000 0.197 187 K C 0.967 177.363 176.600 -0.341 0.000 1.041 187 K CA 0.899 56.983 56.287 -0.339 0.000 0.970 187 K CB -0.066 32.216 32.500 -0.364 0.000 0.773 187 K HN 0.365 nan 8.250 nan 0.000 0.479 188 H N 0.224 119.268 119.070 -0.044 0.000 2.524 188 H HA 0.219 4.775 4.556 -0.000 0.000 0.280 188 H C -0.466 174.846 175.328 -0.027 0.000 1.018 188 H CA -0.276 55.755 56.048 -0.027 0.000 1.165 188 H CB 0.160 29.918 29.762 -0.008 0.000 1.411 188 H HN 0.049 nan 8.280 nan 0.000 0.569 189 L N 1.538 122.755 121.223 -0.010 0.000 2.346 189 L HA 0.276 4.616 4.340 -0.000 0.000 0.276 189 L C 0.002 176.838 176.870 -0.057 0.000 1.006 189 L CA -0.748 54.066 54.840 -0.043 0.000 0.817 189 L CB 1.693 43.675 42.059 -0.128 0.000 1.272 189 L HN -0.023 nan 8.230 nan 0.000 0.421 190 N N 3.743 122.419 118.700 -0.039 0.000 2.425 190 N HA 0.599 5.339 4.740 -0.000 0.000 0.268 190 N C -0.955 174.531 175.510 -0.039 0.000 0.991 190 N CA -0.129 52.902 53.050 -0.031 0.000 0.931 190 N CB 1.445 39.927 38.487 -0.008 0.000 1.130 190 N HN 0.399 nan 8.380 nan 0.000 0.493 191 I N 1.721 122.263 120.570 -0.047 0.000 2.498 191 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 191 I C -0.349 175.744 176.117 -0.041 0.000 1.032 191 I CA -0.649 60.621 61.300 -0.051 0.000 1.073 191 I CB 2.086 40.033 38.000 -0.088 0.000 1.251 191 I HN 0.241 nan 8.210 nan 0.000 0.426 192 M N 7.442 127.030 119.600 -0.020 0.000 2.364 192 M HA 0.666 5.146 4.480 -0.000 0.000 0.334 192 M C -1.799 174.371 176.300 -0.216 0.000 1.107 192 M CA -0.285 54.998 55.300 -0.027 0.000 0.988 192 M CB 1.787 34.477 32.600 0.149 0.000 1.673 192 M HN 0.501 nan 8.290 nan 0.000 0.441 193 I N 3.441 123.873 120.570 -0.229 0.000 2.533 193 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 193 I C -0.293 175.676 176.117 -0.246 0.000 1.056 193 I CA -0.780 60.327 61.300 -0.321 0.000 1.057 193 I CB 2.670 40.538 38.000 -0.219 0.000 1.240 193 I HN 0.731 nan 8.210 nan 0.000 0.423 194 T N 2.314 116.709 114.554 -0.264 0.000 2.929 194 T HA 0.920 5.270 4.350 -0.000 0.000 0.284 194 T C -0.408 174.235 174.700 -0.095 0.000 1.014 194 T CA -0.677 61.367 62.100 -0.093 0.000 1.051 194 T CB 2.199 71.086 68.868 0.032 0.000 1.028 194 T HN 0.817 nan 8.240 nan 0.000 0.485 195 A N 0.561 123.366 122.820 -0.025 0.000 2.612 195 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 195 A C 0.281 177.913 177.584 0.080 0.000 1.075 195 A CA -0.168 51.883 52.037 0.023 0.000 0.680 195 A CB 0.920 19.985 19.000 0.108 0.000 1.279 195 A HN 2.438 nan 8.150 nan 0.000 0.411 196 G N 0.344 109.181 108.800 0.063 0.000 2.828 196 G HA2 0.085 4.045 3.960 -0.000 0.000 0.463 196 G HA3 0.085 4.045 3.960 -0.000 0.000 0.463 196 G C -2.851 172.057 174.900 0.013 0.000 1.394 196 G CA -0.152 44.972 45.100 0.039 0.000 0.862 196 G HN 1.015 nan 8.290 nan 0.000 0.540 197 P HA 0.538 nan 4.420 nan 0.000 0.282 197 P C -0.448 176.845 177.300 -0.012 0.000 1.287 197 P CA -0.072 63.019 63.100 -0.015 0.000 0.792 197 P CB 1.721 33.401 31.700 -0.033 0.000 1.163 198 T N 0.224 114.772 114.554 -0.010 0.000 2.848 198 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 198 T C -0.506 174.190 174.700 -0.007 0.000 0.995 198 T CA -0.594 61.501 62.100 -0.010 0.000 0.970 198 T CB 0.528 69.399 68.868 0.005 0.000 0.976 198 T HN 0.240 nan 8.240 nan 0.000 0.441 199 R N 3.133 123.611 120.500 -0.037 0.000 2.295 199 R HA 0.386 4.726 4.340 -0.000 0.000 0.324 199 R C -0.592 175.726 176.300 0.030 0.000 0.968 199 R CA -0.825 55.263 56.100 -0.021 0.000 0.837 199 R CB 1.115 31.241 30.300 -0.290 0.000 1.133 199 R HN 0.497 nan 8.270 nan 0.000 0.450 200 E N 5.010 125.276 120.200 0.109 0.000 2.063 200 E HA 0.205 4.555 4.350 -0.000 0.000 0.265 200 E C -2.292 174.383 176.600 0.125 0.000 0.919 200 E CA -2.125 54.328 56.400 0.088 0.000 0.756 200 E CB 1.504 31.251 29.700 0.079 0.000 1.120 200 E HN 0.347 nan 8.360 nan 0.000 0.414 201 P HA 0.112 nan 4.420 nan 0.000 0.271 201 P C 0.404 177.747 177.300 0.072 0.000 1.216 201 P CA -0.144 63.023 63.100 0.111 0.000 0.776 201 P CB 1.361 33.102 31.700 0.069 0.000 0.881 202 L N 0.923 122.184 121.223 0.063 0.000 2.470 202 L HA 0.170 4.510 4.340 -0.000 0.000 0.219 202 L C 0.849 177.736 176.870 0.029 0.000 1.071 202 L CA 0.652 55.511 54.840 0.033 0.000 0.850 202 L CB -0.272 41.795 42.059 0.013 0.000 1.040 202 L HN 0.484 nan 8.230 nan 0.000 0.475 203 D N -2.907 117.517 120.400 0.039 0.000 2.992 203 D HA 0.157 4.797 4.640 -0.000 0.000 0.349 203 D C -2.562 173.762 176.300 0.041 0.000 1.393 203 D CA -1.102 52.916 54.000 0.031 0.000 0.887 203 D CB 0.388 41.200 40.800 0.020 0.000 1.447 203 D HN -0.360 nan 8.370 nan 0.000 0.524 204 P HA 0.123 nan 4.420 nan 0.000 0.233 204 P C 0.975 178.305 177.300 0.050 0.000 1.167 204 P CA 0.515 63.635 63.100 0.034 0.000 0.770 204 P CB 0.385 32.097 31.700 0.021 0.000 0.837 205 V N -1.355 118.592 119.914 0.054 0.000 3.212 205 V HA 0.133 4.253 4.120 -0.000 0.000 0.244 205 V C 1.068 177.220 176.094 0.097 0.000 1.151 205 V CA 0.670 63.008 62.300 0.064 0.000 1.119 205 V CB -0.207 31.636 31.823 0.034 0.000 0.838 205 V HN 0.023 nan 8.190 nan 0.000 0.470 206 R N 0.212 120.758 120.500 0.076 0.000 2.732 206 R HA 0.679 5.019 4.340 -0.000 0.000 0.278 206 R C -1.262 175.104 176.300 0.109 0.000 0.976 206 R CA -0.510 55.604 56.100 0.023 0.000 0.963 206 R CB 1.884 32.159 30.300 -0.042 0.000 1.150 206 R HN 0.396 nan 8.270 nan 0.000 0.478 207 Y N -1.637 118.651 120.300 -0.021 0.000 2.638 207 Y HA 0.625 5.175 4.550 -0.000 0.000 0.335 207 Y C -1.268 174.613 175.900 -0.031 0.000 1.155 207 Y CA -1.347 56.740 58.100 -0.022 0.000 1.046 207 Y CB 1.254 39.700 38.460 -0.022 0.000 1.303 207 Y HN 0.379 nan 8.280 nan 0.000 0.460 208 I N 2.069 122.688 120.570 0.081 0.000 2.493 208 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 208 I C -0.386 175.803 176.117 0.121 0.000 0.998 208 I CA -0.656 60.640 61.300 -0.006 0.000 1.137 208 I CB 2.038 40.039 38.000 0.001 0.000 1.310 208 I HN 0.750 nan 8.210 nan 0.000 0.445 209 S N 3.424 119.141 115.700 0.028 0.000 2.565 209 S HA 0.421 4.891 4.470 -0.000 0.000 0.269 209 S C -1.741 172.790 174.600 -0.116 0.000 1.153 209 S CA -0.745 57.475 58.200 0.032 0.000 0.835 209 S CB 1.747 65.050 63.200 0.171 0.000 1.122 209 S HN 0.513 nan 8.310 nan 0.000 0.462 210 D N 1.582 121.911 120.400 -0.117 0.000 2.277 210 D HA 0.386 5.026 4.640 -0.000 0.000 0.250 210 D C -0.468 175.653 176.300 -0.298 0.000 1.032 210 D CA -0.094 53.791 54.000 -0.191 0.000 0.947 210 D CB 0.459 41.214 40.800 -0.076 0.000 1.159 210 D HN 0.471 nan 8.370 nan 0.000 0.460 211 H N 0.411 119.242 119.070 -0.399 0.000 2.722 211 H HA 0.400 4.956 4.556 -0.000 0.000 0.328 211 H C -0.176 174.857 175.328 -0.493 0.000 1.067 211 H CA 0.338 55.999 56.048 -0.646 0.000 1.447 211 H CB 0.869 29.696 29.762 -1.560 0.000 1.469 211 H HN 0.125 nan 8.280 nan 0.000 0.544 212 S N 1.457 117.087 115.700 -0.117 0.000 2.551 212 S HA 0.031 4.501 4.470 -0.000 0.000 0.325 212 S C 0.647 175.246 174.600 -0.002 0.000 0.963 212 S CA -0.185 58.011 58.200 -0.006 0.000 0.876 212 S CB 0.195 63.395 63.200 -0.000 0.000 1.132 212 S HN 0.664 nan 8.310 nan 0.000 0.458 213 S N 3.030 118.741 115.700 0.018 0.000 2.501 213 S HA 0.393 4.863 4.470 -0.000 0.000 0.220 213 S C 1.686 176.231 174.600 -0.092 0.000 0.997 213 S CA 0.888 59.069 58.200 -0.031 0.000 0.919 213 S CB -0.079 63.111 63.200 -0.017 0.000 0.778 213 S HN 2.391 nan 8.310 nan 0.000 0.523 214 G N 1.703 110.477 108.800 -0.044 0.000 2.199 214 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 214 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 214 G C 0.856 175.744 174.900 -0.020 0.000 0.982 214 G CA 0.496 45.578 45.100 -0.029 0.000 0.632 214 G HN 0.519 nan 8.290 nan 0.000 0.529 215 K N -0.824 119.541 120.400 -0.059 0.000 2.063 215 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 215 K C 2.489 179.127 176.600 0.063 0.000 1.048 215 K CA 1.886 58.161 56.287 -0.019 0.000 0.928 215 K CB -0.211 32.280 32.500 -0.015 0.000 0.713 215 K HN 0.461 nan 8.250 nan 0.000 0.442 216 M N 0.650 120.278 119.600 0.048 0.000 2.086 216 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 216 M C 2.000 178.320 176.300 0.033 0.000 1.067 216 M CA 2.003 57.327 55.300 0.041 0.000 1.116 216 M CB -0.744 31.855 32.600 -0.002 0.000 1.348 216 M HN 0.161 nan 8.290 nan 0.000 0.407 217 G N -0.771 108.039 108.800 0.018 0.000 2.446 217 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 217 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 217 G C 1.270 176.235 174.900 0.109 0.000 1.168 217 G CA 1.018 46.128 45.100 0.017 0.000 0.771 217 G HN 0.484 nan 8.290 nan 0.000 0.551 218 F N 1.797 121.716 119.950 -0.050 0.000 2.234 218 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 218 F C 2.983 178.774 175.800 -0.016 0.000 1.087 218 F CA 0.486 58.468 58.000 -0.030 0.000 1.340 218 F CB -0.527 38.459 39.000 -0.022 0.000 1.031 218 F HN 0.250 nan 8.300 nan 0.000 0.500 219 A N 0.258 123.187 122.820 0.181 0.000 1.933 219 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 219 A C 2.272 179.896 177.584 0.067 0.000 1.175 219 A CA 1.617 53.718 52.037 0.106 0.000 0.628 219 A CB -1.023 18.030 19.000 0.088 0.000 0.814 219 A HN 0.382 nan 8.150 nan 0.000 0.444 220 I N -0.444 120.159 120.570 0.055 0.000 2.315 220 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 220 I C 2.896 179.006 176.117 -0.012 0.000 1.117 220 I CA 0.957 62.275 61.300 0.031 0.000 1.404 220 I CB -0.313 37.711 38.000 0.039 0.000 1.071 220 I HN 0.343 nan 8.210 nan 0.000 0.419 221 A N 0.787 123.579 122.820 -0.047 0.000 1.930 221 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 221 A C 2.543 180.101 177.584 -0.043 0.000 1.175 221 A CA 1.583 53.566 52.037 -0.091 0.000 0.627 221 A CB -0.655 18.219 19.000 -0.210 0.000 0.815 221 A HN 0.404 nan 8.150 nan 0.000 0.443 222 A N 0.036 122.854 122.820 -0.003 0.000 1.873 222 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 222 A C 2.504 180.103 177.584 0.026 0.000 1.186 222 A CA 1.982 54.036 52.037 0.028 0.000 0.616 222 A CB -1.052 17.980 19.000 0.055 0.000 0.823 222 A HN 1.045 nan 8.150 nan 0.000 0.442 223 A N -0.234 122.597 122.820 0.018 0.000 1.940 223 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 223 A C 2.450 180.027 177.584 -0.011 0.000 1.176 223 A CA 2.127 54.169 52.037 0.009 0.000 0.631 223 A CB -0.866 18.141 19.000 0.011 0.000 0.814 223 A HN 1.004 nan 8.150 nan 0.000 0.446 224 A N -0.278 122.528 122.820 -0.023 0.000 1.872 224 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 224 A C 2.505 180.062 177.584 -0.045 0.000 1.187 224 A CA 1.798 53.807 52.037 -0.047 0.000 0.614 224 A CB -0.995 17.969 19.000 -0.061 0.000 0.826 224 A HN 1.004 nan 8.150 nan 0.000 0.442 225 A N -0.105 122.706 122.820 -0.015 0.000 1.902 225 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 225 A C 2.189 179.778 177.584 0.007 0.000 1.181 225 A CA 1.433 53.478 52.037 0.014 0.000 0.623 225 A CB -0.474 18.590 19.000 0.106 0.000 0.818 225 A HN 0.516 nan 8.150 nan 0.000 0.443 226 R N -0.854 119.670 120.500 0.040 0.000 2.241 226 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 226 R C 1.280 177.560 176.300 -0.033 0.000 1.101 226 R CA 1.018 57.140 56.100 0.037 0.000 0.995 226 R CB -0.134 30.195 30.300 0.048 0.000 0.870 226 R HN 0.412 nan 8.270 nan 0.000 0.463 227 R N -0.543 119.922 120.500 -0.059 0.000 2.466 227 R HA 0.117 4.457 4.340 -0.000 0.000 0.279 227 R C 0.613 176.836 176.300 -0.129 0.000 0.976 227 R CA 0.409 56.459 56.100 -0.083 0.000 1.081 227 R CB 0.956 31.213 30.300 -0.071 0.000 1.215 227 R HN 0.312 nan 8.270 nan 0.000 0.546 228 G N 0.505 109.206 108.800 -0.166 0.000 2.162 228 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 228 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 228 G C 0.307 175.090 174.900 -0.195 0.000 0.976 228 G CA 0.129 45.093 45.100 -0.226 0.000 0.655 228 G HN 0.509 nan 8.290 nan 0.000 0.533 229 A N -0.231 122.501 122.820 -0.147 0.000 2.425 229 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 229 A C 0.614 178.135 177.584 -0.104 0.000 1.077 229 A CA 0.441 52.402 52.037 -0.126 0.000 0.781 229 A CB 0.216 19.149 19.000 -0.111 0.000 1.020 229 A HN 0.748 nan 8.150 nan 0.000 0.494 230 N N 1.578 120.227 118.700 -0.084 0.000 2.415 230 N HA 0.363 5.103 4.740 -0.000 0.000 0.246 230 N C -1.068 174.413 175.510 -0.047 0.000 1.078 230 N CA -0.378 52.637 53.050 -0.058 0.000 0.942 230 N CB 0.378 38.839 38.487 -0.043 0.000 1.140 230 N HN 0.321 nan 8.380 nan 0.000 0.501 231 V N 2.882 122.772 119.914 -0.041 0.000 2.435 231 V HA 0.325 4.445 4.120 -0.000 0.000 0.290 231 V C 0.206 176.271 176.094 -0.048 0.000 1.030 231 V CA -0.517 61.753 62.300 -0.049 0.000 0.881 231 V CB 1.588 33.376 31.823 -0.059 0.000 0.983 231 V HN 0.546 nan 8.190 nan 0.000 0.445 232 T N 6.078 120.600 114.554 -0.053 0.000 2.864 232 T HA 0.432 4.782 4.350 -0.000 0.000 0.310 232 T C -0.629 174.022 174.700 -0.081 0.000 1.040 232 T CA -0.204 61.867 62.100 -0.049 0.000 0.977 232 T CB 0.872 69.732 68.868 -0.014 0.000 0.976 232 T HN 0.428 nan 8.240 nan 0.000 0.459 233 L N 5.839 126.986 121.223 -0.126 0.000 2.255 233 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 233 L C -0.611 176.182 176.870 -0.129 0.000 1.046 233 L CA -0.357 54.368 54.840 -0.192 0.000 0.816 233 L CB 0.694 42.535 42.059 -0.363 0.000 1.197 233 L HN 0.373 nan 8.230 nan 0.000 0.427 234 V N 4.799 124.666 119.914 -0.077 0.000 2.304 234 V HA 0.384 4.504 4.120 -0.000 0.000 0.262 234 V C 0.426 176.515 176.094 -0.007 0.000 1.061 234 V CA -0.223 62.066 62.300 -0.018 0.000 0.872 234 V CB 0.517 32.360 31.823 0.034 0.000 1.077 234 V HN 0.858 nan 8.190 nan 0.000 0.480 235 S N 3.983 119.690 115.700 0.012 0.000 2.475 235 S HA 0.753 5.223 4.470 -0.000 0.000 0.298 235 S C 0.533 175.175 174.600 0.070 0.000 1.119 235 S CA -0.070 58.179 58.200 0.081 0.000 1.085 235 S CB 1.391 64.711 63.200 0.201 0.000 1.028 235 S HN 0.876 nan 8.310 nan 0.000 0.489 236 G N 3.212 112.050 108.800 0.062 0.000 2.588 236 G HA2 0.447 4.407 3.960 -0.000 0.000 0.278 236 G HA3 0.447 4.407 3.960 -0.000 0.000 0.278 236 G C -2.689 172.219 174.900 0.014 0.000 1.307 236 G CA -1.402 43.711 45.100 0.022 0.000 1.016 236 G HN 0.615 nan 8.290 nan 0.000 0.503 237 P HA 0.204 nan 4.420 nan 0.000 0.270 237 P C -0.165 177.106 177.300 -0.048 0.000 1.242 237 P CA 0.207 63.279 63.100 -0.046 0.000 0.768 237 P CB 0.933 32.574 31.700 -0.098 0.000 0.820 238 V N 0.607 120.492 119.914 -0.048 0.000 3.182 238 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 238 V C -0.086 175.941 176.094 -0.111 0.000 1.240 238 V CA -0.897 61.343 62.300 -0.101 0.000 1.063 238 V CB 1.884 33.596 31.823 -0.185 0.000 1.076 238 V HN 0.278 nan 8.190 nan 0.000 0.446 239 S N 1.659 117.269 115.700 -0.150 0.000 2.256 239 S HA 0.666 5.136 4.470 -0.000 0.000 0.210 239 S C -0.521 173.977 174.600 -0.170 0.000 1.329 239 S CA -0.339 57.789 58.200 -0.120 0.000 1.267 239 S CB -0.658 62.493 63.200 -0.082 0.000 1.086 239 S HN 0.553 nan 8.310 nan 0.000 0.468 240 L N 1.287 122.356 121.223 -0.256 0.000 2.354 240 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 240 L C -2.624 174.177 176.870 -0.115 0.000 1.008 240 L CA -2.608 52.050 54.840 -0.303 0.000 0.819 240 L CB 1.379 42.989 42.059 -0.749 0.000 1.339 240 L HN 0.051 nan 8.230 nan 0.000 0.420 241 P HA 0.173 nan 4.420 nan 0.000 0.276 241 P C -0.746 176.683 177.300 0.214 0.000 1.230 241 P CA -0.311 62.831 63.100 0.071 0.000 0.776 241 P CB 0.605 32.327 31.700 0.036 0.000 0.888 242 T N 5.078 119.741 114.554 0.182 0.000 2.853 242 T HA 0.194 4.544 4.350 -0.000 0.000 0.298 242 T C -2.005 172.747 174.700 0.087 0.000 0.978 242 T CA -0.611 61.586 62.100 0.162 0.000 1.152 242 T CB -0.415 68.489 68.868 0.059 0.000 0.914 242 T HN 0.304 nan 8.240 nan 0.000 0.539 243 P HA 0.182 nan 4.420 nan 0.000 0.269 243 P C -2.337 174.954 177.300 -0.016 0.000 1.215 243 P CA -1.343 61.779 63.100 0.038 0.000 0.780 243 P CB -0.277 31.442 31.700 0.033 0.000 0.898 244 P HA -0.029 nan 4.420 nan 0.000 0.265 244 P C -0.188 177.063 177.300 -0.081 0.000 1.193 244 P CA 0.408 63.389 63.100 -0.199 0.000 0.765 244 P CB -0.012 31.523 31.700 -0.275 0.000 0.823 245 F N -1.034 118.901 119.950 -0.024 0.000 2.656 245 F HA -0.207 4.320 4.527 0.000 0.000 0.381 245 F C 0.482 176.255 175.800 -0.045 0.000 0.603 245 F CA 0.327 58.308 58.000 -0.032 0.000 1.335 245 F CB -2.080 36.900 39.000 -0.034 0.000 1.836 245 F HN 0.070 nan 8.300 nan 0.000 0.290 246 V N 1.152 121.114 119.914 0.081 0.000 2.481 246 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 246 V C 0.528 176.613 176.094 -0.015 0.000 1.042 246 V CA -1.010 61.295 62.300 0.010 0.000 0.928 246 V CB 1.854 33.640 31.823 -0.062 0.000 0.986 246 V HN 0.133 nan 8.190 nan 0.000 0.462 247 K N 5.421 125.808 120.400 -0.022 0.000 2.258 247 K HA 0.463 4.783 4.320 -0.000 0.000 0.284 247 K C -0.251 176.318 176.600 -0.051 0.000 1.051 247 K CA -0.535 55.739 56.287 -0.023 0.000 0.923 247 K CB 0.756 33.249 32.500 -0.012 0.000 1.046 247 K HN 0.697 nan 8.250 nan 0.000 0.474 248 R N 3.431 123.904 120.500 -0.045 0.000 2.514 248 R HA 0.384 4.724 4.340 -0.000 0.000 0.301 248 R C -1.565 174.719 176.300 -0.027 0.000 0.962 248 R CA -0.694 55.372 56.100 -0.057 0.000 0.882 248 R CB 1.586 31.857 30.300 -0.050 0.000 1.143 248 R HN 0.388 nan 8.270 nan 0.000 0.452 249 V N 4.530 124.428 119.914 -0.025 0.000 2.407 249 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 249 V C -0.733 175.363 176.094 0.004 0.000 1.018 249 V CA -0.902 61.394 62.300 -0.006 0.000 0.842 249 V CB 1.600 33.422 31.823 -0.002 0.000 0.996 249 V HN 0.807 nan 8.190 nan 0.000 0.426 250 D N 3.760 124.167 120.400 0.012 0.000 2.210 250 D HA 0.628 5.268 4.640 -0.000 0.000 0.249 250 D C -0.064 176.243 176.300 0.010 0.000 1.062 250 D CA 0.085 54.097 54.000 0.020 0.000 0.891 250 D CB 2.641 43.454 40.800 0.022 0.000 1.186 250 D HN 0.494 nan 8.370 nan 0.000 0.432 251 V N -1.590 118.330 119.914 0.010 0.000 3.182 251 V HA 0.461 4.581 4.120 -0.000 0.000 0.308 251 V C 0.182 176.269 176.094 -0.011 0.000 1.240 251 V CA -0.864 61.436 62.300 0.001 0.000 1.063 251 V CB 2.492 34.320 31.823 0.008 0.000 1.076 251 V HN 0.372 nan 8.190 nan 0.000 0.446 252 M N 0.803 120.390 119.600 -0.020 0.000 2.879 252 M HA 0.232 4.712 4.480 -0.000 0.000 0.241 252 M C 0.946 177.226 176.300 -0.033 0.000 1.523 252 M CA 1.292 56.567 55.300 -0.042 0.000 1.195 252 M CB 0.442 33.008 32.600 -0.056 0.000 1.277 252 M HN 1.018 nan 8.290 nan 0.000 0.557 253 T N -1.642 112.902 114.554 -0.017 0.000 2.944 253 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 253 T C 1.134 175.835 174.700 0.002 0.000 1.010 253 T CA -0.124 61.972 62.100 -0.006 0.000 1.025 253 T CB 2.234 71.102 68.868 -0.001 0.000 1.079 253 T HN 0.170 nan 8.240 nan 0.000 0.516 254 A N 1.084 123.907 122.820 0.005 0.000 1.883 254 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 254 A C 2.325 179.911 177.584 0.003 0.000 1.186 254 A CA 1.485 53.525 52.037 0.005 0.000 0.624 254 A CB -1.229 17.770 19.000 -0.002 0.000 0.822 254 A HN 0.863 nan 8.150 nan 0.000 0.444 255 L N -0.880 120.344 121.223 0.001 0.000 2.042 255 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 255 L C 2.630 179.500 176.870 0.001 0.000 1.076 255 L CA 1.878 56.717 54.840 -0.001 0.000 0.749 255 L CB -0.627 41.432 42.059 -0.000 0.000 0.893 255 L HN 0.506 nan 8.230 nan 0.000 0.432 256 E N -0.434 119.767 120.200 0.002 0.000 2.106 256 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 256 E C 2.176 178.782 176.600 0.009 0.000 0.984 256 E CA 1.168 57.570 56.400 0.003 0.000 0.806 256 E CB -0.085 29.615 29.700 0.000 0.000 0.750 256 E HN 0.429 nan 8.360 nan 0.000 0.458 257 M N 0.962 120.571 119.600 0.014 0.000 2.132 257 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 257 M C 2.273 178.591 176.300 0.030 0.000 1.065 257 M CA 1.578 56.894 55.300 0.028 0.000 1.122 257 M CB 0.061 32.682 32.600 0.036 0.000 1.365 257 M HN -0.017 nan 8.290 nan 0.000 0.411 258 E N 0.026 120.234 120.200 0.015 0.000 2.110 258 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 258 E C 1.712 178.309 176.600 -0.006 0.000 0.988 258 E CA 1.366 57.765 56.400 -0.002 0.000 0.804 258 E CB -0.073 29.619 29.700 -0.013 0.000 0.745 258 E HN 0.649 nan 8.360 nan 0.000 0.458 259 A N 1.139 123.959 122.820 0.000 0.000 1.897 259 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 259 A C 2.407 179.994 177.584 0.006 0.000 1.181 259 A CA 1.426 53.462 52.037 -0.001 0.000 0.620 259 A CB -0.683 18.317 19.000 -0.000 0.000 0.821 259 A HN 0.399 nan 8.150 nan 0.000 0.443 260 A N -0.488 122.340 122.820 0.014 0.000 1.902 260 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 260 A C 2.241 179.843 177.584 0.031 0.000 1.181 260 A CA 1.820 53.869 52.037 0.020 0.000 0.623 260 A CB -0.941 18.073 19.000 0.024 0.000 0.818 260 A HN 0.351 nan 8.150 nan 0.000 0.443 261 V N 1.029 120.967 119.914 0.041 0.000 2.261 261 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 261 V C 2.122 178.219 176.094 0.006 0.000 1.047 261 V CA 2.185 64.518 62.300 0.055 0.000 1.015 261 V CB -0.845 31.008 31.823 0.049 0.000 0.642 261 V HN 0.572 nan 8.190 nan 0.000 0.446 262 N N 0.245 118.934 118.700 -0.020 0.000 2.453 262 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 262 N C 1.725 177.230 175.510 -0.009 0.000 1.041 262 N CA 1.211 54.244 53.050 -0.028 0.000 0.900 262 N CB -0.290 38.177 38.487 -0.033 0.000 0.961 262 N HN 0.506 nan 8.380 nan 0.000 0.443 263 A N 0.470 123.290 122.820 0.001 0.000 1.972 263 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 263 A C 1.865 179.452 177.584 0.005 0.000 1.169 263 A CA 1.911 53.950 52.037 0.003 0.000 0.635 263 A CB -0.104 18.900 19.000 0.006 0.000 0.810 263 A HN 0.388 nan 8.150 nan 0.000 0.446 264 S N -2.830 112.876 115.700 0.011 0.000 2.911 264 S HA 0.145 4.615 4.470 -0.000 0.000 0.261 264 S C 0.971 175.584 174.600 0.021 0.000 1.021 264 S CA 0.509 58.716 58.200 0.011 0.000 1.222 264 S CB -0.245 62.963 63.200 0.012 0.000 1.171 264 S HN 0.350 nan 8.310 nan 0.000 0.669 265 V N 2.414 122.344 119.914 0.026 0.000 2.490 265 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 265 V C 1.986 178.101 176.094 0.035 0.000 1.061 265 V CA 2.191 64.518 62.300 0.045 0.000 1.064 265 V CB -0.586 31.222 31.823 -0.025 0.000 0.670 265 V HN 0.665 nan 8.190 nan 0.000 0.461 266 Q N -0.885 118.924 119.800 0.015 0.000 2.515 266 Q HA -0.086 4.254 4.340 -0.000 0.000 0.212 266 Q C 1.638 177.586 176.000 -0.086 0.000 0.970 266 Q CA 0.660 56.473 55.803 0.017 0.000 0.941 266 Q CB 0.042 28.811 28.738 0.051 0.000 0.998 266 Q HN 0.713 nan 8.270 nan 0.000 0.518 267 Q N -0.525 119.243 119.800 -0.055 0.000 2.247 267 Q HA 0.071 4.411 4.340 -0.000 0.000 0.211 267 Q C -0.315 175.672 176.000 -0.022 0.000 0.861 267 Q CA -0.048 55.708 55.803 -0.078 0.000 0.949 267 Q CB 0.853 29.561 28.738 -0.050 0.000 1.115 267 Q HN 0.164 nan 8.270 nan 0.000 0.507 268 Q N 0.138 119.953 119.800 0.025 0.000 2.230 268 Q HA 0.226 4.566 4.340 -0.000 0.000 0.253 268 Q C 0.325 176.380 176.000 0.091 0.000 0.919 268 Q CA -0.100 55.740 55.803 0.062 0.000 0.908 268 Q CB 0.939 29.747 28.738 0.118 0.000 1.245 268 Q HN 0.127 nan 8.270 nan 0.000 0.437 269 N N 0.852 119.597 118.700 0.075 0.000 2.368 269 N HA 0.134 4.874 4.740 -0.000 0.000 0.176 269 N C 0.030 175.630 175.510 0.150 0.000 1.021 269 N CA 0.688 53.813 53.050 0.125 0.000 0.888 269 N CB 0.866 39.381 38.487 0.047 0.000 0.995 269 N HN 0.479 nan 8.380 nan 0.000 0.437 270 I N 0.160 120.776 120.570 0.077 0.000 2.619 270 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 270 I C -1.486 174.731 176.117 0.166 0.000 1.100 270 I CA -0.854 60.522 61.300 0.128 0.000 1.043 270 I CB 2.559 40.528 38.000 -0.051 0.000 1.239 270 I HN -0.216 nan 8.210 nan 0.000 0.420 271 F N 7.480 127.487 119.950 0.095 0.000 2.482 271 F HA 0.690 5.217 4.527 -0.000 0.000 0.331 271 F C -1.068 174.785 175.800 0.089 0.000 1.115 271 F CA -0.606 57.434 58.000 0.067 0.000 0.955 271 F CB 1.170 40.203 39.000 0.054 0.000 1.136 271 F HN 0.176 nan 8.300 nan 0.000 0.452 272 I N 5.685 125.757 120.570 -0.830 0.000 2.448 272 I HA 0.321 4.491 4.170 -0.000 0.000 0.281 272 I C 0.191 175.910 176.117 -0.663 0.000 1.027 272 I CA -0.768 60.266 61.300 -0.443 0.000 1.111 272 I CB 1.696 39.607 38.000 -0.149 0.000 1.236 272 I HN 0.835 nan 8.210 nan 0.000 0.452 273 G N 3.858 112.474 108.800 -0.308 0.000 2.639 273 G HA2 0.217 4.177 3.960 -0.000 0.000 0.312 273 G HA3 0.217 4.177 3.960 -0.000 0.000 0.312 273 G C 0.390 175.316 174.900 0.043 0.000 0.911 273 G CA -0.247 44.829 45.100 -0.040 0.000 1.410 273 G HN 0.824 nan 8.290 nan 0.000 0.469 274 C N 2.839 122.037 119.300 -0.171 0.000 3.019 274 C HA 0.613 5.073 4.460 -0.000 0.000 0.295 274 C C 1.869 176.719 174.990 -0.233 0.000 1.256 274 C CA 0.488 59.231 59.018 -0.459 0.000 1.706 274 C CB -1.124 26.191 27.740 -0.708 0.000 2.153 274 C HN 0.819 nan 8.230 nan 0.000 0.618 275 A N 1.115 123.882 122.820 -0.089 0.000 2.531 275 A HA 0.449 4.769 4.320 -0.000 0.000 0.236 275 A C 0.665 178.253 177.584 0.006 0.000 1.062 275 A CA 0.805 52.829 52.037 -0.022 0.000 0.760 275 A CB 0.058 19.070 19.000 0.021 0.000 0.995 275 A HN 1.107 nan 8.150 nan 0.000 0.501 276 A N 3.240 126.067 122.820 0.011 0.000 3.078 276 A HA 0.485 4.805 4.320 -0.000 0.000 0.279 276 A C 0.185 177.782 177.584 0.021 0.000 1.594 276 A CA -0.426 51.628 52.037 0.027 0.000 1.301 276 A CB -0.860 18.151 19.000 0.019 0.000 1.162 276 A HN 0.928 nan 8.150 nan 0.000 0.585 277 V N 1.876 121.808 119.914 0.029 0.000 2.493 277 V HA 0.202 4.322 4.120 -0.000 0.000 0.292 277 V C 1.232 177.332 176.094 0.010 0.000 1.016 277 V CA 0.116 62.428 62.300 0.021 0.000 1.097 277 V CB -0.278 31.562 31.823 0.027 0.000 0.947 277 V HN 0.849 nan 8.190 nan 0.000 0.479 278 A N 4.075 126.900 122.820 0.009 0.000 2.548 278 A HA 0.061 4.381 4.320 -0.000 0.000 0.247 278 A C 1.194 178.767 177.584 -0.018 0.000 1.067 278 A CA -0.200 51.847 52.037 0.018 0.000 0.757 278 A CB -0.122 18.901 19.000 0.038 0.000 0.996 278 A HN 0.892 nan 8.150 nan 0.000 0.504 279 D N 0.485 120.866 120.400 -0.031 0.000 2.219 279 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 279 D C -0.334 175.699 176.300 -0.444 0.000 0.970 279 D CA 1.799 55.667 54.000 -0.220 0.000 0.851 279 D CB -0.021 40.656 40.800 -0.206 0.000 0.943 279 D HN 0.662 nan 8.370 nan 0.000 0.488 280 Y N -0.793 119.508 120.300 0.003 0.000 2.524 280 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 280 Y C 0.439 176.342 175.900 0.005 0.000 1.005 280 Y CA -1.267 56.834 58.100 0.002 0.000 1.025 280 Y CB 1.673 40.132 38.460 -0.002 0.000 1.275 280 Y HN -0.301 nan 8.280 nan 0.000 0.460 281 R N 1.074 121.678 120.500 0.173 0.000 2.873 281 R HA 0.958 5.298 4.340 -0.000 0.000 0.264 281 R C -1.007 175.354 176.300 0.101 0.000 1.026 281 R CA -1.246 54.917 56.100 0.105 0.000 1.002 281 R CB 1.460 31.798 30.300 0.063 0.000 1.174 281 R HN 0.671 nan 8.270 nan 0.000 0.488 282 A N 0.813 123.673 122.820 0.065 0.000 2.477 282 A HA 0.421 4.741 4.320 -0.000 0.000 0.246 282 A C 1.228 178.838 177.584 0.042 0.000 1.078 282 A CA 0.119 52.183 52.037 0.044 0.000 0.770 282 A CB 0.398 19.416 19.000 0.030 0.000 1.011 282 A HN 0.971 nan 8.150 nan 0.000 0.494 283 A N 2.227 125.068 122.820 0.035 0.000 1.972 283 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 283 A C 1.105 178.703 177.584 0.023 0.000 1.169 283 A CA 1.950 54.006 52.037 0.031 0.000 0.635 283 A CB -0.276 18.738 19.000 0.023 0.000 0.810 283 A HN 0.788 nan 8.150 nan 0.000 0.446 284 T N -0.282 114.283 114.554 0.018 0.000 2.937 284 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 284 T C -0.991 173.718 174.700 0.015 0.000 0.991 284 T CA -0.427 61.681 62.100 0.015 0.000 0.990 284 T CB 1.808 70.682 68.868 0.010 0.000 0.991 284 T HN -0.024 nan 8.240 nan 0.000 0.440 285 V N 2.749 122.672 119.914 0.016 0.000 2.350 285 V HA 0.667 4.787 4.120 -0.000 0.000 0.276 285 V C 0.650 176.752 176.094 0.014 0.000 1.028 285 V CA -1.066 61.245 62.300 0.018 0.000 0.860 285 V CB 1.003 32.839 31.823 0.020 0.000 0.990 285 V HN 1.100 nan 8.190 nan 0.000 0.453 286 A N 7.937 130.765 122.820 0.013 0.000 2.450 286 A HA 0.468 4.788 4.320 -0.000 0.000 0.255 286 A C -0.704 176.886 177.584 0.011 0.000 1.096 286 A CA -0.989 51.054 52.037 0.010 0.000 0.778 286 A CB 0.156 19.161 19.000 0.009 0.000 1.031 286 A HN 0.720 nan 8.150 nan 0.000 0.494 287 P HA -0.036 nan 4.420 nan 0.000 0.226 287 P C 0.096 177.401 177.300 0.008 0.000 1.153 287 P CA 1.121 64.226 63.100 0.008 0.000 0.777 287 P CB 0.368 32.072 31.700 0.006 0.000 0.794 288 E N -0.654 119.551 120.200 0.008 0.000 2.410 288 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 288 E C -0.567 176.039 176.600 0.009 0.000 0.937 288 E CA -1.239 55.166 56.400 0.008 0.000 0.793 288 E CB 1.776 31.480 29.700 0.006 0.000 1.314 288 E HN -0.179 nan 8.360 nan 0.000 0.447 289 K N 1.825 122.230 120.400 0.009 0.000 2.511 289 K HA 0.032 4.352 4.320 -0.000 0.000 0.280 289 K C -0.215 176.388 176.600 0.005 0.000 1.008 289 K CA 0.147 56.440 56.287 0.008 0.000 1.050 289 K CB 0.216 32.721 32.500 0.008 0.000 0.889 289 K HN 0.353 nan 8.250 nan 0.000 0.484 300 L N 1.216 122.429 121.223 -0.017 0.000 2.600 300 L HA 0.731 5.071 4.340 -0.000 0.000 0.257 300 L C -1.647 175.210 176.870 -0.021 0.000 1.048 300 L CA -0.068 54.761 54.840 -0.018 0.000 0.869 300 L CB 2.575 44.623 42.059 -0.018 0.000 1.482 300 L HN 0.574 nan 8.230 nan 0.000 0.408 301 T N 2.408 116.950 114.554 -0.021 0.000 2.881 301 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 301 T C -0.839 173.845 174.700 -0.027 0.000 1.000 301 T CA -0.169 61.915 62.100 -0.026 0.000 0.978 301 T CB 1.167 70.021 68.868 -0.024 0.000 0.997 301 T HN 0.404 nan 8.240 nan 0.000 0.443 302 I N 2.681 123.230 120.570 -0.034 0.000 2.378 302 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 302 I C 0.188 176.281 176.117 -0.039 0.000 0.992 302 I CA -0.887 60.393 61.300 -0.033 0.000 1.154 302 I CB 1.765 39.743 38.000 -0.036 0.000 1.315 302 I HN 0.339 nan 8.210 nan 0.000 0.448 303 K N 7.283 127.666 120.400 -0.027 0.000 2.205 303 K HA 0.579 4.899 4.320 -0.000 0.000 0.279 303 K C -0.911 175.677 176.600 -0.019 0.000 1.027 303 K CA -0.465 55.806 56.287 -0.026 0.000 0.932 303 K CB 0.821 33.314 32.500 -0.011 0.000 1.032 303 K HN 0.476 nan 8.250 nan 0.000 0.466 304 M N 3.584 123.167 119.600 -0.028 0.000 2.572 304 M HA 0.342 4.822 4.480 -0.000 0.000 0.299 304 M C -0.814 175.544 176.300 0.097 0.000 1.205 304 M CA -1.155 54.154 55.300 0.014 0.000 0.876 304 M CB 1.500 34.050 32.600 -0.084 0.000 1.728 304 M HN 0.418 nan 8.290 nan 0.000 0.458 305 V N -0.853 119.177 119.914 0.193 0.000 2.735 305 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 305 V C -0.335 175.922 176.094 0.272 0.000 1.061 305 V CA -1.058 61.368 62.300 0.210 0.000 0.913 305 V CB 2.023 33.906 31.823 0.099 0.000 1.005 305 V HN 0.909 nan 8.190 nan 0.000 0.428 306 K N 3.161 123.662 120.400 0.167 0.000 2.448 306 K HA 0.223 4.543 4.320 -0.000 0.000 0.278 306 K C 0.267 176.781 176.600 -0.143 0.000 1.009 306 K CA 0.227 56.377 56.287 -0.229 0.000 0.995 306 K CB 0.265 32.622 32.500 -0.238 0.000 0.917 306 K HN 0.934 nan 8.250 nan 0.000 0.481 307 N N 2.779 121.359 118.700 -0.200 0.000 2.413 307 N HA 0.286 5.026 4.740 -0.000 0.000 0.266 307 N C -2.449 173.001 175.510 -0.101 0.000 1.238 307 N CA -1.353 51.636 53.050 -0.102 0.000 0.972 307 N CB 0.578 39.017 38.487 -0.080 0.000 1.210 307 N HN 0.465 nan 8.380 nan 0.000 0.547 308 P HA 0.036 nan 4.420 nan 0.000 0.278 308 P C -1.323 175.944 177.300 -0.053 0.000 1.238 308 P CA -0.062 63.005 63.100 -0.054 0.000 0.794 308 P CB 0.707 32.383 31.700 -0.039 0.000 0.955 309 D N 2.335 122.705 120.400 -0.050 0.000 2.393 309 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 309 D C 1.309 177.592 176.300 -0.029 0.000 1.192 309 D CA -0.262 53.717 54.000 -0.034 0.000 0.882 309 D CB 0.269 41.051 40.800 -0.030 0.000 1.038 309 D HN 0.212 nan 8.370 nan 0.000 0.499 310 I N 3.194 123.758 120.570 -0.011 0.000 2.315 310 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 310 I C 2.343 178.417 176.117 -0.072 0.000 1.117 310 I CA 0.438 61.720 61.300 -0.030 0.000 1.404 310 I CB 0.067 38.083 38.000 0.027 0.000 1.071 310 I HN 0.299 nan 8.210 nan 0.000 0.419 311 V N 0.798 120.736 119.914 0.040 0.000 2.453 311 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 311 V C 2.566 178.657 176.094 -0.006 0.000 1.048 311 V CA 1.943 64.296 62.300 0.088 0.000 1.049 311 V CB -0.141 31.828 31.823 0.243 0.000 0.672 311 V HN 0.424 nan 8.190 nan 0.000 0.457 312 A N -0.174 122.644 122.820 -0.004 0.000 1.969 312 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 312 A C 2.290 179.842 177.584 -0.053 0.000 1.169 312 A CA 1.608 53.635 52.037 -0.018 0.000 0.635 312 A CB -1.126 17.869 19.000 -0.010 0.000 0.810 312 A HN 0.615 nan 8.150 nan 0.000 0.445 313 G N -0.406 108.346 108.800 -0.080 0.000 2.402 313 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 313 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 313 G C 1.482 176.299 174.900 -0.138 0.000 1.162 313 G CA 1.213 46.255 45.100 -0.098 0.000 0.777 313 G HN 0.299 nan 8.290 nan 0.000 0.539 314 V N 1.580 121.353 119.914 -0.235 0.000 2.343 314 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 314 V C 3.263 179.276 176.094 -0.136 0.000 1.051 314 V CA 1.889 64.015 62.300 -0.289 0.000 1.036 314 V CB -0.764 30.676 31.823 -0.637 0.000 0.654 314 V HN 0.454 nan 8.190 nan 0.000 0.451 315 A N -0.399 122.367 122.820 -0.089 0.000 2.121 315 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 315 A C 2.129 179.694 177.584 -0.031 0.000 1.154 315 A CA 1.515 53.529 52.037 -0.039 0.000 0.679 315 A CB -0.374 18.616 19.000 -0.018 0.000 0.795 315 A HN 0.578 nan 8.150 nan 0.000 0.458 316 A N -0.823 121.972 122.820 -0.040 0.000 2.308 316 A HA 0.492 4.812 4.320 -0.000 0.000 0.217 316 A C 0.706 178.274 177.584 -0.027 0.000 1.216 316 A CA -0.407 51.613 52.037 -0.029 0.000 0.864 316 A CB -0.255 18.727 19.000 -0.030 0.000 0.902 316 A HN 0.392 nan 8.150 nan 0.000 0.499 317 L N 0.288 121.492 121.223 -0.031 0.000 2.514 317 L HA 0.021 4.361 4.340 -0.000 0.000 0.280 317 L C 1.324 178.186 176.870 -0.012 0.000 1.223 317 L CA 0.135 54.963 54.840 -0.020 0.000 0.864 317 L CB 0.506 42.558 42.059 -0.012 0.000 1.118 317 L HN 0.279 nan 8.230 nan 0.000 0.494 318 K N 0.842 121.233 120.400 -0.015 0.000 2.313 318 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 318 K C -0.388 176.187 176.600 -0.042 0.000 1.061 318 K CA 0.292 56.565 56.287 -0.023 0.000 0.980 318 K CB 0.351 32.837 32.500 -0.023 0.000 0.888 318 K HN 0.595 nan 8.250 nan 0.000 0.502 319 D N 1.282 121.661 120.400 -0.035 0.000 2.412 319 D HA 0.158 4.798 4.640 -0.000 0.000 0.224 319 D C -0.867 175.435 176.300 0.004 0.000 1.093 319 D CA -0.148 53.806 54.000 -0.077 0.000 0.850 319 D CB 0.498 41.283 40.800 -0.026 0.000 1.046 319 D HN 0.110 nan 8.370 nan 0.000 0.507 320 H N 1.020 120.101 119.070 0.017 0.000 2.882 320 H HA -0.186 4.370 4.556 -0.000 0.000 0.314 320 H C 0.037 175.385 175.328 0.033 0.000 1.270 320 H CA 0.330 56.396 56.048 0.029 0.000 1.165 320 H CB -0.883 28.895 29.762 0.027 0.000 1.436 320 H HN 0.500 nan 8.280 nan 0.000 0.431 321 R N 2.313 122.877 120.500 0.107 0.000 2.370 321 R HA 0.167 4.507 4.340 -0.000 0.000 0.309 321 R C -1.921 174.458 176.300 0.132 0.000 1.059 321 R CA -0.849 55.300 56.100 0.082 0.000 0.981 321 R CB 0.788 31.114 30.300 0.043 0.000 0.972 321 R HN 0.133 nan 8.270 nan 0.000 0.437 322 P HA 0.003 nan 4.420 nan 0.000 0.293 322 P C -1.196 176.255 177.300 0.251 0.000 1.304 322 P CA -0.486 62.748 63.100 0.223 0.000 0.767 322 P CB 0.383 32.217 31.700 0.222 0.000 1.247 323 Y N 0.242 120.679 120.300 0.228 0.000 2.465 323 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 323 Y C -0.445 175.576 175.900 0.203 0.000 1.102 323 Y CA 0.170 58.408 58.100 0.229 0.000 1.358 323 Y CB 0.139 38.818 38.460 0.365 0.000 1.213 323 Y HN -0.050 nan 8.280 nan 0.000 0.525 324 V N 7.815 127.589 119.914 -0.233 0.000 2.370 324 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 324 V C -0.550 175.491 176.094 -0.088 0.000 1.023 324 V CA -0.843 61.444 62.300 -0.022 0.000 0.857 324 V CB 1.064 32.909 31.823 0.036 0.000 0.985 324 V HN 0.590 nan 8.190 nan 0.000 0.443 325 V N 3.831 123.803 119.914 0.096 0.000 2.628 325 V HA 0.946 5.066 4.120 -0.000 0.000 0.306 325 V C 0.613 176.811 176.094 0.172 0.000 1.045 325 V CA -0.117 62.243 62.300 0.099 0.000 0.905 325 V CB 1.813 33.719 31.823 0.139 0.000 0.997 325 V HN 0.972 nan 8.190 nan 0.000 0.436 326 G N 1.683 110.576 108.800 0.154 0.000 2.798 326 G HA2 0.796 4.756 3.960 -0.000 0.000 0.286 326 G HA3 0.796 4.756 3.960 -0.000 0.000 0.286 326 G C -1.926 173.101 174.900 0.210 0.000 1.389 326 G CA -0.474 44.774 45.100 0.247 0.000 0.894 326 G HN 0.317 nan 8.290 nan 0.000 0.488 327 F N -0.538 119.474 119.950 0.103 0.000 2.611 327 F HA 0.774 5.301 4.527 0.000 0.000 0.324 327 F C 0.383 176.251 175.800 0.113 0.000 1.061 327 F CA -0.850 57.217 58.000 0.112 0.000 0.954 327 F CB 2.730 41.789 39.000 0.099 0.000 1.301 327 F HN 0.631 nan 8.300 nan 0.000 0.482 328 A N 1.316 124.295 122.820 0.265 0.000 2.375 328 A HA 0.784 5.104 4.320 -0.000 0.000 0.291 328 A C -1.239 176.473 177.584 0.214 0.000 1.160 328 A CA -0.597 51.560 52.037 0.201 0.000 0.747 328 A CB 0.541 19.635 19.000 0.156 0.000 1.170 328 A HN 0.904 nan 8.150 nan 0.000 0.458 329 A N 3.182 126.120 122.820 0.197 0.000 2.294 329 A HA 0.675 4.995 4.320 -0.000 0.000 0.316 329 A C -0.123 177.545 177.584 0.141 0.000 1.359 329 A CA -0.287 51.865 52.037 0.191 0.000 0.956 329 A CB 0.177 19.312 19.000 0.227 0.000 1.155 329 A HN 0.696 nan 8.150 nan 0.000 0.544 330 E N 1.052 121.331 120.200 0.133 0.000 2.320 330 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 330 E C 0.500 177.164 176.600 0.107 0.000 0.923 330 E CA -0.150 56.323 56.400 0.122 0.000 0.796 330 E CB 1.691 31.506 29.700 0.192 0.000 1.262 330 E HN 0.608 nan 8.360 nan 0.000 0.428 331 T N -2.524 112.095 114.554 0.108 0.000 2.990 331 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 331 T C 0.458 175.219 174.700 0.103 0.000 1.039 331 T CA 0.047 62.199 62.100 0.086 0.000 1.036 331 T CB -0.057 68.858 68.868 0.079 0.000 0.994 331 T HN 0.522 nan 8.240 nan 0.000 0.489 332 N N -0.261 118.537 118.700 0.163 0.000 2.825 332 N HA 0.329 5.069 4.740 -0.000 0.000 0.253 332 N C -0.944 174.685 175.510 0.198 0.000 1.426 332 N CA -0.958 52.184 53.050 0.154 0.000 0.851 332 N CB 0.290 38.859 38.487 0.136 0.000 1.470 332 N HN -0.122 nan 8.380 nan 0.000 0.517 333 N N -0.651 118.075 118.700 0.043 0.000 2.701 333 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 333 N C 0.675 176.133 175.510 -0.086 0.000 1.046 333 N CA 0.796 53.764 53.050 -0.136 0.000 0.733 333 N CB -0.903 37.306 38.487 -0.464 0.000 0.973 333 N HN 0.456 nan 8.380 nan 0.000 0.541 334 V N 0.388 120.342 119.914 0.067 0.000 2.233 334 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 334 V C 2.425 178.527 176.094 0.014 0.000 1.063 334 V CA 2.713 65.082 62.300 0.115 0.000 1.032 334 V CB -0.436 31.468 31.823 0.135 0.000 0.645 334 V HN 0.557 nan 8.190 nan 0.000 0.446 335 E N -0.181 119.980 120.200 -0.064 0.000 2.051 335 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 335 E C 2.190 178.520 176.600 -0.449 0.000 0.991 335 E CA 1.750 57.961 56.400 -0.315 0.000 0.799 335 E CB -0.159 29.427 29.700 -0.190 0.000 0.748 335 E HN 0.746 nan 8.360 nan 0.000 0.449 336 E N -0.448 119.554 120.200 -0.329 0.000 2.051 336 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 336 E C 2.065 178.504 176.600 -0.268 0.000 0.991 336 E CA 1.424 57.618 56.400 -0.344 0.000 0.799 336 E CB -0.291 29.174 29.700 -0.392 0.000 0.748 336 E HN 0.480 nan 8.360 nan 0.000 0.449 337 Y N 0.634 120.861 120.300 -0.122 0.000 2.181 337 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 337 Y C 2.560 178.398 175.900 -0.102 0.000 1.146 337 Y CA 0.490 58.542 58.100 -0.081 0.000 1.164 337 Y CB -0.122 38.320 38.460 -0.031 0.000 0.982 337 Y HN 0.093 nan 8.280 nan 0.000 0.515 338 A N 0.229 123.049 122.820 0.001 0.000 1.898 338 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 338 A C 2.220 179.703 177.584 -0.168 0.000 1.181 338 A CA 1.154 53.155 52.037 -0.060 0.000 0.620 338 A CB -0.411 18.550 19.000 -0.065 0.000 0.819 338 A HN 0.277 nan 8.150 nan 0.000 0.442 339 R N -0.341 119.939 120.500 -0.366 0.000 2.081 339 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 339 R C 2.381 178.600 176.300 -0.135 0.000 1.131 339 R CA 1.703 57.609 56.100 -0.323 0.000 0.960 339 R CB -0.475 29.573 30.300 -0.422 0.000 0.856 339 R HN 0.730 nan 8.270 nan 0.000 0.436 340 Q N 0.301 120.048 119.800 -0.089 0.000 2.084 340 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 340 Q C 2.063 178.066 176.000 0.005 0.000 0.978 340 Q CA 1.305 57.095 55.803 -0.023 0.000 0.844 340 Q CB -0.088 28.667 28.738 0.028 0.000 0.898 340 Q HN 0.280 nan 8.270 nan 0.000 0.426 341 K N 0.522 120.936 120.400 0.022 0.000 2.147 341 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 341 K C 2.151 178.770 176.600 0.032 0.000 1.049 341 K CA 0.748 57.057 56.287 0.035 0.000 0.936 341 K CB -0.092 32.440 32.500 0.054 0.000 0.722 341 K HN 0.084 nan 8.250 nan 0.000 0.446 342 R N 1.087 121.600 120.500 0.022 0.000 2.075 342 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 342 R C 2.134 178.450 176.300 0.026 0.000 1.126 342 R CA 1.147 57.270 56.100 0.038 0.000 0.963 342 R CB -0.108 30.225 30.300 0.055 0.000 0.858 342 R HN 0.135 nan 8.270 nan 0.000 0.435 343 I N 0.197 120.773 120.570 0.010 0.000 2.193 343 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 343 I C 2.612 178.735 176.117 0.010 0.000 1.084 343 I CA 0.687 61.991 61.300 0.008 0.000 1.365 343 I CB -0.347 37.650 38.000 -0.005 0.000 1.064 343 I HN 0.094 nan 8.210 nan 0.000 0.410 344 R N 1.644 122.150 120.500 0.010 0.000 2.113 344 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 344 R C 1.955 178.261 176.300 0.011 0.000 1.142 344 R CA 1.671 57.778 56.100 0.011 0.000 0.953 344 R CB -0.529 29.780 30.300 0.016 0.000 0.860 344 R HN 0.417 nan 8.270 nan 0.000 0.438 345 K N -0.089 120.322 120.400 0.017 0.000 2.444 345 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 345 K C 0.283 176.891 176.600 0.014 0.000 1.024 345 K CA 0.103 56.400 56.287 0.018 0.000 1.077 345 K CB -0.093 32.426 32.500 0.032 0.000 0.833 345 K HN 0.337 nan 8.250 nan 0.000 0.517 346 N N 1.209 119.917 118.700 0.013 0.000 2.754 346 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 346 N C -0.900 174.612 175.510 0.003 0.000 1.093 346 N CA -0.253 52.802 53.050 0.008 0.000 0.699 346 N CB -0.913 37.574 38.487 0.001 0.000 1.016 346 N HN 0.128 nan 8.380 nan 0.000 0.552 347 L N 0.090 121.321 121.223 0.014 0.000 2.418 347 L HA 0.204 4.544 4.340 -0.000 0.000 0.265 347 L C 1.446 178.300 176.870 -0.028 0.000 1.143 347 L CA -0.618 54.223 54.840 0.001 0.000 0.809 347 L CB 0.566 42.649 42.059 0.041 0.000 1.124 347 L HN 0.121 nan 8.230 nan 0.000 0.456 348 D N 0.910 121.227 120.400 -0.140 0.000 2.162 348 D HA 0.063 4.703 4.640 -0.000 0.000 0.203 348 D C 0.027 176.315 176.300 -0.019 0.000 0.967 348 D CA 1.326 55.212 54.000 -0.190 0.000 0.840 348 D CB 0.583 40.939 40.800 -0.740 0.000 0.972 348 D HN 0.134 nan 8.370 nan 0.000 0.482 349 L N 0.208 121.420 121.223 -0.018 0.000 2.472 349 L HA 0.497 4.837 4.340 -0.000 0.000 0.260 349 L C -1.776 175.158 176.870 0.107 0.000 0.963 349 L CA -0.644 54.275 54.840 0.132 0.000 0.829 349 L CB 2.807 44.965 42.059 0.165 0.000 1.348 349 L HN -0.219 nan 8.230 nan 0.000 0.408 350 I N 3.292 123.955 120.570 0.155 0.000 2.647 350 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 350 I C -1.297 174.848 176.117 0.048 0.000 1.078 350 I CA -0.364 60.991 61.300 0.092 0.000 1.048 350 I CB 1.726 39.805 38.000 0.132 0.000 1.239 350 I HN 0.724 nan 8.210 nan 0.000 0.421 351 C N 6.803 125.986 119.300 -0.195 0.000 2.293 351 C HA 0.790 5.250 4.460 -0.000 0.000 0.323 351 C C 0.470 175.365 174.990 -0.158 0.000 1.240 351 C CA -0.673 58.143 59.018 -0.337 0.000 1.497 351 C CB 0.051 27.181 27.740 -1.016 0.000 2.171 351 C HN 0.741 nan 8.230 nan 0.000 0.465 352 A N 4.334 127.199 122.820 0.076 0.000 2.292 352 A HA 0.788 5.108 4.320 -0.000 0.000 0.319 352 A C -0.201 177.488 177.584 0.176 0.000 1.206 352 A CA -0.508 51.634 52.037 0.176 0.000 0.835 352 A CB 0.396 19.569 19.000 0.288 0.000 1.164 352 A HN 0.997 nan 8.150 nan 0.000 0.505 353 N N 1.875 120.685 118.700 0.183 0.000 2.397 353 N HA 0.245 4.985 4.740 -0.000 0.000 0.291 353 N C -1.771 173.808 175.510 0.115 0.000 1.065 353 N CA -0.774 52.367 53.050 0.152 0.000 0.884 353 N CB 1.932 40.519 38.487 0.166 0.000 1.551 353 N HN 0.477 nan 8.380 nan 0.000 0.487 354 D N 2.274 122.722 120.400 0.081 0.000 2.401 354 D HA 0.017 4.657 4.640 -0.000 0.000 0.254 354 D C 0.921 177.199 176.300 -0.037 0.000 1.192 354 D CA -0.242 53.784 54.000 0.043 0.000 0.885 354 D CB 1.459 42.282 40.800 0.038 0.000 1.147 354 D HN 0.470 nan 8.370 nan 0.000 0.478 355 V N 1.638 121.509 119.914 -0.072 0.000 3.214 355 V HA 0.101 4.221 4.120 -0.000 0.000 0.330 355 V C 1.628 177.539 176.094 -0.304 0.000 1.403 355 V CA 0.458 62.583 62.300 -0.292 0.000 1.143 355 V CB -0.398 31.262 31.823 -0.271 0.000 1.098 355 V HN 0.496 nan 8.190 nan 0.000 0.463 356 S N 0.096 115.721 115.700 -0.125 0.000 2.461 356 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 356 S C 0.860 175.409 174.600 -0.084 0.000 1.005 356 S CA 0.212 58.373 58.200 -0.065 0.000 0.942 356 S CB -0.396 62.800 63.200 -0.006 0.000 0.776 356 S HN 0.774 nan 8.310 nan 0.000 0.514 357 Q N 1.598 121.329 119.800 -0.114 0.000 2.235 357 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 357 Q C -1.898 174.023 176.000 -0.132 0.000 0.951 357 Q CA -2.456 53.293 55.803 -0.090 0.000 0.890 357 Q CB 1.389 30.090 28.738 -0.061 0.000 1.279 357 Q HN 0.169 nan 8.270 nan 0.000 0.444 358 P HA -0.120 nan 4.420 nan 0.000 0.225 358 P C 0.867 178.134 177.300 -0.056 0.000 1.156 358 P CA 1.099 64.158 63.100 -0.067 0.000 0.787 358 P CB 0.207 31.890 31.700 -0.029 0.000 0.802 359 T N -3.261 111.263 114.554 -0.049 0.000 3.113 359 T HA 0.043 4.393 4.350 -0.000 0.000 0.256 359 T C 0.871 175.548 174.700 -0.038 0.000 1.131 359 T CA -0.020 62.060 62.100 -0.033 0.000 1.074 359 T CB -0.392 68.463 68.868 -0.023 0.000 0.944 359 T HN 0.410 nan 8.240 nan 0.000 0.516 360 Q N -1.372 118.388 119.800 -0.067 0.000 2.685 360 Q HA 0.584 4.924 4.340 -0.000 0.000 0.301 360 Q C 0.227 176.149 176.000 -0.129 0.000 0.924 360 Q CA -0.940 54.826 55.803 -0.063 0.000 0.755 360 Q CB 0.989 29.704 28.738 -0.038 0.000 1.470 360 Q HN 0.307 nan 8.270 nan 0.000 0.434 361 G N 0.696 109.442 108.800 -0.090 0.000 2.545 361 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.240 361 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.240 361 G C -0.545 174.316 174.900 -0.065 0.000 1.172 361 G CA -0.244 44.770 45.100 -0.143 0.000 0.949 361 G HN 1.125 nan 8.290 nan 0.000 0.574 362 F N 0.851 120.821 119.950 0.034 0.000 2.389 362 F HA 0.672 5.199 4.527 0.000 0.000 0.337 362 F C 0.886 176.685 175.800 -0.003 0.000 1.112 362 F CA -0.309 57.705 58.000 0.025 0.000 1.192 362 F CB 0.633 39.664 39.000 0.052 0.000 1.185 362 F HN 0.596 nan 8.300 nan 0.000 0.552 363 N N 0.916 119.792 118.700 0.293 0.000 2.746 363 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 363 N C -0.786 174.782 175.510 0.097 0.000 1.055 363 N CA 1.003 54.156 53.050 0.172 0.000 0.699 363 N CB -1.161 37.446 38.487 0.200 0.000 0.919 363 N HN 0.828 nan 8.380 nan 0.000 0.548 364 S N -1.179 114.560 115.700 0.065 0.000 2.552 364 S HA 0.342 4.812 4.470 -0.000 0.000 0.272 364 S C -0.130 174.486 174.600 0.026 0.000 1.150 364 S CA -0.642 57.577 58.200 0.031 0.000 0.849 364 S CB 1.126 64.331 63.200 0.009 0.000 1.113 364 S HN 0.031 nan 8.310 nan 0.000 0.458 365 D N 1.517 121.927 120.400 0.016 0.000 2.317 365 D HA 0.129 4.769 4.640 -0.000 0.000 0.211 365 D C 0.058 176.370 176.300 0.020 0.000 0.966 365 D CA 0.865 54.875 54.000 0.016 0.000 0.876 365 D CB -0.003 40.803 40.800 0.010 0.000 0.927 365 D HN 0.422 nan 8.370 nan 0.000 0.519 366 N N 0.900 119.610 118.700 0.017 0.000 2.404 366 N HA 0.401 5.141 4.740 -0.000 0.000 0.297 366 N C -0.649 174.874 175.510 0.022 0.000 1.163 366 N CA -0.420 52.641 53.050 0.018 0.000 0.864 366 N CB 1.990 40.482 38.487 0.008 0.000 1.247 366 N HN -0.079 nan 8.380 nan 0.000 0.510 367 N N -1.026 117.693 118.700 0.031 0.000 3.127 367 N HA 0.611 5.351 4.740 -0.000 0.000 0.239 367 N C -2.164 173.374 175.510 0.046 0.000 1.407 367 N CA -0.522 52.553 53.050 0.042 0.000 0.891 367 N CB 1.671 40.202 38.487 0.074 0.000 1.447 367 N HN 0.611 nan 8.380 nan 0.000 0.507 368 A N 1.168 124.020 122.820 0.052 0.000 2.435 368 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 368 A C -1.583 176.044 177.584 0.071 0.000 1.064 368 A CA -0.450 51.615 52.037 0.046 0.000 0.727 368 A CB 0.942 19.959 19.000 0.028 0.000 1.284 368 A HN 0.487 nan 8.150 nan 0.000 0.415 369 L N 1.415 122.672 121.223 0.057 0.000 2.408 369 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 369 L C -0.622 176.283 176.870 0.058 0.000 0.986 369 L CA -0.450 54.430 54.840 0.067 0.000 0.820 369 L CB 2.478 44.560 42.059 0.038 0.000 1.303 369 L HN 0.954 nan 8.230 nan 0.000 0.411 370 H N 3.699 122.740 119.070 -0.048 0.000 2.587 370 H HA 0.541 5.097 4.556 -0.000 0.000 0.325 370 H C -1.118 174.013 175.328 -0.329 0.000 1.012 370 H CA -0.792 55.144 56.048 -0.187 0.000 1.213 370 H CB 1.113 30.809 29.762 -0.109 0.000 1.431 370 H HN 0.410 nan 8.280 nan 0.000 0.492 371 L N 5.812 126.980 121.223 -0.093 0.000 2.334 371 L HA 0.350 4.690 4.340 -0.000 0.000 0.277 371 L C -0.936 175.703 176.870 -0.386 0.000 1.075 371 L CA -0.432 54.356 54.840 -0.086 0.000 0.804 371 L CB 0.829 42.989 42.059 0.169 0.000 1.174 371 L HN 0.572 nan 8.230 nan 0.000 0.438 372 F N 1.033 121.099 119.950 0.193 0.000 2.569 372 F HA 0.543 5.070 4.527 -0.000 0.000 0.312 372 F C -0.336 175.629 175.800 0.275 0.000 1.109 372 F CA -0.578 57.463 58.000 0.067 0.000 0.919 372 F CB 1.676 40.630 39.000 -0.076 0.000 1.211 372 F HN 0.521 nan 8.300 nan 0.000 0.446 373 W N 1.696 123.110 121.300 0.190 0.000 3.042 373 W HA 0.517 5.177 4.660 -0.000 0.000 0.342 373 W C 0.533 177.119 176.519 0.113 0.000 1.240 373 W CA -0.981 56.442 57.345 0.130 0.000 1.166 373 W CB 0.913 30.446 29.460 0.122 0.000 1.469 373 W HN 0.632 nan 8.180 nan 0.000 0.579 374 Q N 0.470 120.470 119.800 0.334 0.000 2.096 374 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 374 Q C 0.498 176.536 176.000 0.064 0.000 0.993 374 Q CA 2.795 58.697 55.803 0.164 0.000 0.862 374 Q CB -0.166 28.676 28.738 0.174 0.000 0.915 374 Q HN 0.751 nan 8.270 nan 0.000 0.416 375 D N -0.999 119.486 120.400 0.141 0.000 2.340 375 D HA 0.267 4.907 4.640 -0.000 0.000 0.217 375 D C 0.083 176.222 176.300 -0.268 0.000 1.081 375 D CA 0.521 54.536 54.000 0.025 0.000 0.842 375 D CB 1.075 42.001 40.800 0.209 0.000 0.934 375 D HN 0.377 nan 8.370 nan 0.000 0.511 376 G N 0.236 108.478 108.800 -0.929 0.000 2.341 376 G HA2 0.385 4.345 3.960 -0.000 0.000 0.299 376 G HA3 0.385 4.345 3.960 -0.000 0.000 0.299 376 G C -2.252 171.679 174.900 -1.615 0.000 1.274 376 G CA -0.697 43.739 45.100 -1.108 0.000 0.853 376 G HN 0.069 nan 8.290 nan 0.000 0.493 377 D N -0.893 118.762 120.400 -1.240 0.000 2.622 377 D HA 0.606 5.246 4.640 -0.000 0.000 0.255 377 D C -1.359 174.703 176.300 -0.397 0.000 1.246 377 D CA -0.564 52.914 54.000 -0.871 0.000 0.795 377 D CB 2.583 43.110 40.800 -0.455 0.000 1.369 377 D HN 0.614 nan 8.370 nan 0.000 0.425 378 K N 0.587 120.913 120.400 -0.122 0.000 2.562 378 K HA 0.415 4.735 4.320 -0.000 0.000 0.267 378 K C -1.979 174.527 176.600 -0.157 0.000 0.938 378 K CA -0.714 55.559 56.287 -0.023 0.000 0.840 378 K CB 2.613 35.246 32.500 0.221 0.000 1.390 378 K HN 0.343 nan 8.250 nan 0.000 0.428 379 V N 4.702 124.457 119.914 -0.265 0.000 2.398 379 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 379 V C -0.245 175.765 176.094 -0.141 0.000 1.026 379 V CA -0.768 61.334 62.300 -0.330 0.000 0.868 379 V CB 1.297 32.867 31.823 -0.421 0.000 0.982 379 V HN 0.585 nan 8.190 nan 0.000 0.443 380 L N 8.016 129.185 121.223 -0.090 0.000 2.301 380 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 380 L C -2.021 174.831 176.870 -0.030 0.000 1.022 380 L CA -1.696 53.121 54.840 -0.038 0.000 0.854 380 L CB 1.906 43.961 42.059 -0.007 0.000 1.226 380 L HN 0.452 nan 8.230 nan 0.000 0.429 381 P HA -0.135 nan 4.420 nan 0.000 0.269 381 P C -0.225 177.072 177.300 -0.004 0.000 1.205 381 P CA -0.496 62.590 63.100 -0.023 0.000 0.780 381 P CB 1.002 32.689 31.700 -0.022 0.000 0.858 382 L N 1.819 123.041 121.223 -0.001 0.000 2.601 382 L HA 0.032 4.372 4.340 -0.000 0.000 0.277 382 L C 0.620 177.494 176.870 0.008 0.000 1.219 382 L CA 1.206 56.050 54.840 0.006 0.000 0.915 382 L CB -0.809 41.252 42.059 0.002 0.000 1.160 382 L HN 0.643 nan 8.230 nan 0.000 0.494 383 E N 3.473 123.682 120.200 0.015 0.000 2.427 383 E HA 0.336 4.686 4.350 -0.000 0.000 0.279 383 E C -1.096 175.517 176.600 0.021 0.000 1.120 383 E CA -1.193 55.216 56.400 0.015 0.000 0.869 383 E CB 0.599 30.308 29.700 0.014 0.000 1.393 383 E HN 0.490 nan 8.360 nan 0.000 0.443 384 R N 0.927 121.439 120.500 0.019 0.000 2.585 384 R HA 0.056 4.396 4.340 -0.000 0.000 0.275 384 R C 0.989 177.308 176.300 0.032 0.000 1.018 384 R CA 0.364 56.478 56.100 0.023 0.000 1.072 384 R CB 0.399 30.710 30.300 0.019 0.000 0.953 384 R HN 0.468 nan 8.270 nan 0.000 0.419 385 K N 2.300 122.723 120.400 0.038 0.000 2.152 385 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 385 K C 1.391 178.022 176.600 0.053 0.000 1.048 385 K CA 1.761 58.080 56.287 0.052 0.000 0.933 385 K CB 0.095 32.628 32.500 0.054 0.000 0.721 385 K HN 0.490 nan 8.250 nan 0.000 0.447 386 E N 0.843 121.068 120.200 0.043 0.000 2.058 386 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 386 E C 1.809 178.432 176.600 0.038 0.000 0.997 386 E CA 0.948 57.373 56.400 0.042 0.000 0.801 386 E CB -0.185 29.536 29.700 0.034 0.000 0.746 386 E HN 0.125 nan 8.360 nan 0.000 0.450 387 L N 0.197 121.439 121.223 0.032 0.000 2.072 387 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 387 L C 2.019 178.908 176.870 0.031 0.000 1.079 387 L CA 1.225 56.081 54.840 0.026 0.000 0.752 387 L CB -0.470 41.601 42.059 0.020 0.000 0.906 387 L HN 0.191 nan 8.230 nan 0.000 0.436 388 L N -0.036 121.211 121.223 0.041 0.000 2.083 388 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 388 L C 2.290 179.198 176.870 0.064 0.000 1.083 388 L CA 2.043 56.914 54.840 0.052 0.000 0.752 388 L CB -1.338 40.761 42.059 0.066 0.000 0.899 388 L HN 0.312 nan 8.230 nan 0.000 0.433 389 G N -1.454 107.386 108.800 0.067 0.000 2.418 389 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 389 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 389 G C 1.418 176.346 174.900 0.046 0.000 1.158 389 G CA 0.775 45.917 45.100 0.071 0.000 0.771 389 G HN 0.551 nan 8.290 nan 0.000 0.545 390 Q N -0.174 119.645 119.800 0.032 0.000 2.020 390 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 390 Q C 2.698 178.704 176.000 0.010 0.000 0.982 390 Q CA 0.984 56.797 55.803 0.016 0.000 0.838 390 Q CB -0.319 28.426 28.738 0.013 0.000 0.899 390 Q HN 0.428 nan 8.270 nan 0.000 0.423 391 L N 0.396 121.627 121.223 0.014 0.000 2.131 391 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 391 L C 2.413 179.286 176.870 0.007 0.000 1.092 391 L CA 0.424 55.268 54.840 0.007 0.000 0.759 391 L CB -0.452 41.613 42.059 0.010 0.000 0.903 391 L HN 0.256 nan 8.230 nan 0.000 0.435 392 L N 0.043 121.281 121.223 0.024 0.000 2.027 392 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 392 L C 2.326 179.200 176.870 0.008 0.000 1.074 392 L CA 1.565 56.421 54.840 0.026 0.000 0.745 392 L CB -0.591 41.512 42.059 0.074 0.000 0.898 392 L HN 0.097 nan 8.230 nan 0.000 0.433 393 L N -0.261 120.967 121.223 0.010 0.000 2.042 393 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 393 L C 2.189 179.033 176.870 -0.043 0.000 1.076 393 L CA 1.994 56.824 54.840 -0.016 0.000 0.749 393 L CB -0.962 41.085 42.059 -0.019 0.000 0.893 393 L HN 0.386 nan 8.230 nan 0.000 0.432 394 D N -0.654 119.724 120.400 -0.036 0.000 2.092 394 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 394 D C 2.001 178.260 176.300 -0.069 0.000 0.994 394 D CA 1.515 55.486 54.000 -0.048 0.000 0.828 394 D CB 0.158 40.938 40.800 -0.033 0.000 0.963 394 D HN 0.376 nan 8.370 nan 0.000 0.450 395 E N 0.895 121.056 120.200 -0.065 0.000 2.038 395 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 395 E C 2.303 178.814 176.600 -0.148 0.000 1.000 395 E CA 0.651 56.988 56.400 -0.105 0.000 0.803 395 E CB -0.458 29.198 29.700 -0.072 0.000 0.750 395 E HN 0.339 nan 8.360 nan 0.000 0.448 396 I N -0.390 120.122 120.570 -0.097 0.000 2.151 396 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 396 I C 2.279 178.289 176.117 -0.177 0.000 1.080 396 I CA 1.086 62.333 61.300 -0.089 0.000 1.339 396 I CB -0.456 37.528 38.000 -0.026 0.000 1.039 396 I HN 0.033 nan 8.210 nan 0.000 0.409 397 V N 0.435 120.260 119.914 -0.150 0.000 2.343 397 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 397 V C 2.502 178.533 176.094 -0.105 0.000 1.051 397 V CA 2.447 64.665 62.300 -0.138 0.000 1.036 397 V CB -0.825 30.932 31.823 -0.110 0.000 0.654 397 V HN 0.479 nan 8.190 nan 0.000 0.451 398 T N -0.763 113.713 114.554 -0.131 0.000 2.746 398 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 398 T C 2.149 176.724 174.700 -0.208 0.000 1.039 398 T CA 1.530 63.547 62.100 -0.139 0.000 1.142 398 T CB -0.214 68.570 68.868 -0.140 0.000 0.866 398 T HN 0.212 nan 8.240 nan 0.000 0.444 399 R N 0.043 120.360 120.500 -0.305 0.000 2.075 399 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 399 R C 2.030 178.114 176.300 -0.361 0.000 1.126 399 R CA 1.116 56.983 56.100 -0.388 0.000 0.963 399 R CB -0.993 29.065 30.300 -0.404 0.000 0.858 399 R HN 0.496 nan 8.270 nan 0.000 0.435 400 Y N 1.473 121.370 120.300 -0.671 0.000 2.114 400 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 400 Y C 1.597 177.284 175.900 -0.355 0.000 1.165 400 Y CA 2.160 59.795 58.100 -0.774 0.000 1.148 400 Y CB -0.308 37.777 38.460 -0.625 0.000 0.972 400 Y HN 0.114 nan 8.280 nan 0.000 0.504 401 D N 0.041 120.342 120.400 -0.164 0.000 2.097 401 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 401 D C 2.133 178.325 176.300 -0.180 0.000 0.989 401 D CA 1.647 55.545 54.000 -0.171 0.000 0.827 401 D CB -0.469 40.289 40.800 -0.070 0.000 0.966 401 D HN 0.584 nan 8.370 nan 0.000 0.456 402 E N 0.765 120.875 120.200 -0.150 0.000 2.049 402 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 402 E C 2.007 178.556 176.600 -0.085 0.000 1.007 402 E CA 1.252 57.593 56.400 -0.099 0.000 0.809 402 E CB 0.060 29.704 29.700 -0.092 0.000 0.749 402 E HN 0.098 nan 8.360 nan 0.000 0.450 403 K N 0.230 120.570 120.400 -0.100 0.000 2.063 403 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 403 K C 1.678 178.220 176.600 -0.097 0.000 1.048 403 K CA 1.893 58.157 56.287 -0.038 0.000 0.928 403 K CB -0.083 32.459 32.500 0.070 0.000 0.713 403 K HN 0.073 nan 8.250 nan 0.000 0.442 404 N N -0.296 118.271 118.700 -0.222 0.000 2.453 404 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 404 N C 0.583 176.019 175.510 -0.123 0.000 1.041 404 N CA 0.912 53.835 53.050 -0.212 0.000 0.900 404 N CB 0.203 38.473 38.487 -0.361 0.000 0.961 404 N HN 0.200 nan 8.380 nan 0.000 0.443 405 R N -1.924 118.514 120.500 -0.103 0.000 1.568 405 R HA -0.163 4.177 4.340 -0.000 0.000 0.105 405 R C -0.605 175.662 176.300 -0.055 0.000 0.913 405 R CA 1.123 57.187 56.100 -0.060 0.000 1.926 405 R CB -0.664 29.612 30.300 -0.041 0.000 0.534 405 R HN 0.056 nan 8.270 nan 0.000 0.695 406 R N 0.000 120.463 120.500 -0.062 0.000 2.786 406 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 406 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 406 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 406 R HN 0.000 nan 8.270 nan 0.000 0.535