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 1g4c_1_B DATA FIRST_RESID 201 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PATLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 201 T HA 0.000 nan 4.350 nan 0.000 0.228 201 T C 0.000 174.489 174.700 -0.352 0.000 1.109 201 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 201 T CB 0.000 68.614 68.868 -0.423 0.000 0.612 202 V N 2.410 122.122 119.914 -0.337 0.000 2.385 202 V HA 0.685 4.800 4.120 -0.008 0.000 0.269 202 V C 0.596 176.391 176.094 -0.498 0.000 1.043 202 V CA -0.470 61.591 62.300 -0.398 0.000 0.906 202 V CB 0.704 32.318 31.823 -0.348 0.000 0.995 202 V HN 1.086 nan 8.190 nan 0.000 0.467 203 A N 5.286 127.811 122.820 -0.492 0.000 2.301 203 A HA 0.790 5.105 4.320 -0.008 0.000 0.312 203 A C -1.141 176.238 177.584 -0.342 0.000 1.182 203 A CA -0.392 51.461 52.037 -0.307 0.000 0.826 203 A CB 0.488 19.433 19.000 -0.092 0.000 1.134 203 A HN 0.716 nan 8.150 nan 0.000 0.501 204 Y N 1.473 121.768 120.300 -0.008 0.000 2.328 204 Y HA 0.548 5.094 4.550 -0.007 0.000 0.337 204 Y C -0.080 175.837 175.900 0.027 0.000 0.966 204 Y CA -0.236 57.863 58.100 -0.002 0.000 1.136 204 Y CB 1.633 40.080 38.460 -0.022 0.000 1.170 204 Y HN 0.486 nan 8.280 nan 0.000 0.470 205 I N 3.317 123.980 120.570 0.154 0.000 2.406 205 I HA 0.593 4.759 4.170 -0.008 0.000 0.290 205 I C -0.230 175.945 176.117 0.097 0.000 0.999 205 I CA -0.978 60.382 61.300 0.100 0.000 1.124 205 I CB 1.661 39.702 38.000 0.068 0.000 1.289 205 I HN 0.657 nan 8.210 nan 0.000 0.441 206 A N 7.773 130.629 122.820 0.060 0.000 2.328 206 A HA 0.759 5.074 4.320 -0.008 0.000 0.284 206 A C -0.413 177.205 177.584 0.057 0.000 1.160 206 A CA -0.220 51.857 52.037 0.068 0.000 0.818 206 A CB 0.123 19.150 19.000 0.044 0.000 1.087 206 A HN 0.673 nan 8.150 nan 0.000 0.504 207 I N 1.914 122.528 120.570 0.073 0.000 2.433 207 I HA 0.615 4.780 4.170 -0.008 0.000 0.292 207 I C 0.614 176.752 176.117 0.035 0.000 1.001 207 I CA -0.332 60.987 61.300 0.032 0.000 1.119 207 I CB 2.325 40.319 38.000 -0.011 0.000 1.289 207 I HN 0.677 nan 8.210 nan 0.000 0.438 208 G N 2.764 111.579 108.800 0.025 0.000 2.662 208 G HA2 0.611 4.567 3.960 -0.008 0.000 0.302 208 G HA3 0.611 4.567 3.960 -0.008 0.000 0.302 208 G C -1.571 173.336 174.900 0.011 0.000 1.389 208 G CA -0.485 44.646 45.100 0.051 0.000 0.998 208 G HN 0.513 nan 8.290 nan 0.000 0.502 209 S N 0.335 116.009 115.700 -0.043 0.000 2.546 209 S HA 0.451 4.917 4.470 -0.008 0.000 0.272 209 S C -0.042 174.378 174.600 -0.301 0.000 1.140 209 S CA -0.754 57.357 58.200 -0.149 0.000 0.920 209 S CB 1.337 64.407 63.200 -0.216 0.000 1.083 209 S HN 0.820 nan 8.310 nan 0.000 0.476 210 N N 4.878 123.314 118.700 -0.441 0.000 2.234 210 N HA 0.158 4.893 4.740 -0.008 0.000 0.227 210 N C -0.012 175.305 175.510 -0.322 0.000 1.151 210 N CA -0.351 52.311 53.050 -0.646 0.000 0.865 210 N CB -0.215 37.450 38.487 -1.370 0.000 1.066 210 N HN 0.556 nan 8.380 nan 0.000 0.515 211 L N 0.879 121.974 121.223 -0.214 0.000 2.506 211 L HA 0.032 4.367 4.340 -0.008 0.000 0.281 211 L C 1.760 178.582 176.870 -0.081 0.000 1.228 211 L CA 0.022 54.784 54.840 -0.129 0.000 0.850 211 L CB 0.530 42.521 42.059 -0.114 0.000 1.110 211 L HN 0.214 nan 8.230 nan 0.000 0.496 212 A N 2.654 125.449 122.820 -0.042 0.000 1.903 212 A HA -0.178 4.137 4.320 -0.008 0.000 0.219 212 A C 1.313 178.935 177.584 0.064 0.000 1.191 212 A CA 2.135 54.176 52.037 0.007 0.000 0.638 212 A CB -0.243 18.758 19.000 0.002 0.000 0.823 212 A HN 0.626 nan 8.150 nan 0.000 0.451 213 S N -0.580 115.140 115.700 0.033 0.000 2.542 213 S HA 0.490 4.955 4.470 -0.008 0.000 0.245 213 S C -1.898 172.679 174.600 -0.039 0.000 1.325 213 S CA -0.900 57.338 58.200 0.063 0.000 1.176 213 S CB 1.481 64.717 63.200 0.059 0.000 1.045 213 S HN 0.279 nan 8.310 nan 0.000 0.481 214 P HA 0.174 nan 4.420 nan 0.000 0.257 214 P C 1.400 178.501 177.300 -0.331 0.000 1.241 214 P CA -0.076 62.864 63.100 -0.267 0.000 0.816 214 P CB 0.218 31.677 31.700 -0.402 0.000 1.150 215 L N 0.125 121.161 121.223 -0.311 0.000 2.079 215 L HA -0.153 4.182 4.340 -0.008 0.000 0.210 215 L C 2.586 179.374 176.870 -0.138 0.000 1.081 215 L CA 1.457 56.138 54.840 -0.266 0.000 0.752 215 L CB -0.660 41.331 42.059 -0.113 0.000 0.896 215 L HN -0.035 nan 8.230 nan 0.000 0.433 216 E N -0.394 119.755 120.200 -0.086 0.000 2.152 216 E HA -0.242 4.103 4.350 -0.008 0.000 0.192 216 E C 1.998 178.558 176.600 -0.068 0.000 0.983 216 E CA 0.828 57.198 56.400 -0.050 0.000 0.818 216 E CB -0.084 29.600 29.700 -0.027 0.000 0.758 216 E HN 0.552 nan 8.360 nan 0.000 0.467 217 Q N 0.892 120.632 119.800 -0.100 0.000 2.119 217 Q HA -0.108 4.228 4.340 -0.008 0.000 0.201 217 Q C 2.157 178.089 176.000 -0.114 0.000 0.972 217 Q CA 1.186 56.932 55.803 -0.095 0.000 0.847 217 Q CB 0.201 28.875 28.738 -0.106 0.000 0.903 217 Q HN 0.062 nan 8.270 nan 0.000 0.433 218 V N 1.878 121.679 119.914 -0.188 0.000 2.343 218 V HA -0.252 3.863 4.120 -0.008 0.000 0.247 218 V C 1.960 177.988 176.094 -0.110 0.000 1.051 218 V CA 1.887 64.048 62.300 -0.231 0.000 1.036 218 V CB -0.710 30.806 31.823 -0.512 0.000 0.654 218 V HN 0.429 nan 8.190 nan 0.000 0.451 219 N N 0.577 119.246 118.700 -0.051 0.000 2.166 219 N HA -0.119 4.616 4.740 -0.008 0.000 0.186 219 N C 1.855 177.371 175.510 0.010 0.000 1.019 219 N CA 1.669 54.736 53.050 0.028 0.000 0.856 219 N CB -0.517 37.996 38.487 0.042 0.000 0.993 219 N HN 0.496 nan 8.380 nan 0.000 0.426 220 A N 0.736 123.549 122.820 -0.013 0.000 1.898 220 A HA 0.069 4.384 4.320 -0.008 0.000 0.216 220 A C 2.334 179.915 177.584 -0.006 0.000 1.181 220 A CA 1.783 53.815 52.037 -0.008 0.000 0.620 220 A CB -0.804 18.187 19.000 -0.015 0.000 0.819 220 A HN 0.302 nan 8.150 nan 0.000 0.442 221 A N -0.225 122.584 122.820 -0.019 0.000 1.902 221 A HA -0.050 4.265 4.320 -0.008 0.000 0.217 221 A C 2.178 179.763 177.584 0.002 0.000 1.181 221 A CA 1.509 53.538 52.037 -0.013 0.000 0.623 221 A CB -0.569 18.410 19.000 -0.036 0.000 0.818 221 A HN 0.473 nan 8.150 nan 0.000 0.443 222 L N -0.820 120.409 121.223 0.010 0.000 2.027 222 L HA -0.181 4.154 4.340 -0.008 0.000 0.206 222 L C 2.638 179.518 176.870 0.018 0.000 1.074 222 L CA 1.883 56.739 54.840 0.028 0.000 0.745 222 L CB -0.429 41.669 42.059 0.064 0.000 0.898 222 L HN 0.453 nan 8.230 nan 0.000 0.433 223 K N 0.325 120.735 120.400 0.016 0.000 2.113 223 K HA -0.228 4.087 4.320 -0.008 0.000 0.208 223 K C 2.061 178.666 176.600 0.009 0.000 1.047 223 K CA 1.523 57.817 56.287 0.012 0.000 0.928 223 K CB -0.074 32.433 32.500 0.011 0.000 0.716 223 K HN 0.300 nan 8.250 nan 0.000 0.446 224 A N 1.018 123.845 122.820 0.010 0.000 1.929 224 A HA -0.073 4.242 4.320 -0.008 0.000 0.216 224 A C 2.074 179.664 177.584 0.010 0.000 1.176 224 A CA 1.028 53.073 52.037 0.013 0.000 0.628 224 A CB -0.489 18.523 19.000 0.020 0.000 0.816 224 A HN 0.300 nan 8.150 nan 0.000 0.444 225 L N -0.524 120.705 121.223 0.010 0.000 2.042 225 L HA -0.166 4.169 4.340 -0.008 0.000 0.210 225 L C 2.769 179.632 176.870 -0.011 0.000 1.076 225 L CA 1.194 56.037 54.840 0.005 0.000 0.749 225 L CB -0.770 41.294 42.059 0.009 0.000 0.893 225 L HN 0.488 nan 8.230 nan 0.000 0.432 226 G N -0.998 107.798 108.800 -0.008 0.000 2.470 226 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.220 226 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.220 226 G C 1.038 175.937 174.900 -0.003 0.000 1.121 226 G CA 0.674 45.770 45.100 -0.007 0.000 0.766 226 G HN 0.303 nan 8.290 nan 0.000 0.553 227 D N 0.056 120.449 120.400 -0.011 0.000 2.339 227 D HA 0.135 4.770 4.640 -0.008 0.000 0.217 227 D C 1.063 177.329 176.300 -0.056 0.000 1.050 227 D CA -0.239 53.751 54.000 -0.018 0.000 0.856 227 D CB 0.333 41.130 40.800 -0.005 0.000 0.922 227 D HN 0.278 nan 8.370 nan 0.000 0.518 228 I N 2.403 122.920 120.570 -0.088 0.000 2.648 228 I HA 0.022 4.187 4.170 -0.008 0.000 0.284 228 I C -1.932 174.058 176.117 -0.212 0.000 1.153 228 I CA -1.507 59.659 61.300 -0.224 0.000 1.426 228 I CB 0.363 38.236 38.000 -0.212 0.000 1.381 228 I HN -0.299 nan 8.210 nan 0.000 0.571 229 P HA -0.013 nan 4.420 nan 0.000 0.267 229 P C -0.232 177.012 177.300 -0.093 0.000 1.200 229 P CA 0.065 63.078 63.100 -0.145 0.000 0.772 229 P CB 0.281 31.912 31.700 -0.114 0.000 0.855 230 E N -1.240 118.935 120.200 -0.043 0.000 2.539 230 E HA -0.179 4.166 4.350 -0.008 0.000 0.253 230 E C -0.594 175.999 176.600 -0.011 0.000 1.145 230 E CA 0.713 57.102 56.400 -0.019 0.000 0.738 230 E CB -1.577 28.124 29.700 0.001 0.000 1.308 230 E HN 0.369 nan 8.360 nan 0.000 0.409 231 S N -0.711 114.982 115.700 -0.011 0.000 2.549 231 S HA 0.587 5.052 4.470 -0.008 0.000 0.280 231 S C -1.087 173.560 174.600 0.078 0.000 1.109 231 S CA -0.856 57.352 58.200 0.012 0.000 0.905 231 S CB 2.032 65.218 63.200 -0.024 0.000 1.081 231 S HN 0.360 nan 8.310 nan 0.000 0.477 232 H N 0.964 119.999 119.070 -0.059 0.000 3.017 232 H HA 0.488 5.039 4.556 -0.008 0.000 0.340 232 H C -1.179 174.114 175.328 -0.058 0.000 1.014 232 H CA -0.518 55.498 56.048 -0.053 0.000 1.341 232 H CB 0.438 30.170 29.762 -0.050 0.000 1.739 232 H HN 0.578 nan 8.280 nan 0.000 0.506 233 I N 6.969 127.362 120.570 -0.294 0.000 2.533 233 I HA -0.063 4.102 4.170 -0.008 0.000 0.284 233 I C 0.922 176.759 176.117 -0.466 0.000 1.109 233 I CA 0.239 61.365 61.300 -0.290 0.000 1.412 233 I CB 0.769 38.667 38.000 -0.169 0.000 1.396 233 I HN 0.652 nan 8.210 nan 0.000 0.543 234 L N 4.309 125.355 121.223 -0.296 0.000 2.130 234 L HA 0.121 4.456 4.340 -0.008 0.000 0.200 234 L C 1.008 177.791 176.870 -0.145 0.000 1.075 234 L CA 0.992 55.694 54.840 -0.229 0.000 0.768 234 L CB -0.080 41.886 42.059 -0.156 0.000 0.933 234 L HN 0.651 nan 8.230 nan 0.000 0.451 235 T N -1.458 113.037 114.554 -0.098 0.000 2.786 235 T HA 0.538 4.883 4.350 -0.008 0.000 0.316 235 T C -1.701 172.998 174.700 -0.001 0.000 1.503 235 T CA -0.449 61.625 62.100 -0.043 0.000 1.019 235 T CB 1.658 70.517 68.868 -0.016 0.000 1.415 235 T HN -0.242 nan 8.240 nan 0.000 0.496 236 V N 3.087 123.014 119.914 0.021 0.000 2.735 236 V HA 0.666 4.781 4.120 -0.008 0.000 0.310 236 V C 0.637 176.783 176.094 0.087 0.000 1.061 236 V CA -0.807 61.537 62.300 0.073 0.000 0.913 236 V CB 1.938 33.809 31.823 0.079 0.000 1.005 236 V HN 1.123 nan 8.190 nan 0.000 0.428 237 S N 3.058 118.857 115.700 0.165 0.000 2.626 237 S HA 0.365 4.830 4.470 -0.008 0.000 0.257 237 S C 0.430 175.110 174.600 0.133 0.000 1.288 237 S CA -0.423 57.897 58.200 0.200 0.000 0.980 237 S CB 0.690 64.094 63.200 0.340 0.000 0.975 237 S HN 0.692 nan 8.310 nan 0.000 0.577 238 S N 0.602 116.363 115.700 0.102 0.000 2.580 238 S HA 0.349 4.814 4.470 -0.008 0.000 0.266 238 S C -0.441 174.154 174.600 -0.008 0.000 1.354 238 S CA -0.205 57.912 58.200 -0.137 0.000 1.008 238 S CB -0.345 62.667 63.200 -0.313 0.000 0.898 238 S HN 0.471 nan 8.310 nan 0.000 0.555 239 F N 1.406 121.241 119.950 -0.192 0.000 2.410 239 F HA 0.451 4.973 4.527 -0.008 0.000 0.348 239 F C 0.071 175.769 175.800 -0.170 0.000 1.106 239 F CA -1.306 56.651 58.000 -0.072 0.000 1.163 239 F CB -0.117 38.853 39.000 -0.049 0.000 1.129 239 F HN 0.413 nan 8.300 nan 0.000 0.516 240 Y N 1.235 121.770 120.300 0.392 0.000 2.549 240 Y HA 0.569 5.115 4.550 -0.006 0.000 0.339 240 Y C 0.162 176.292 175.900 0.383 0.000 1.053 240 Y CA -1.128 57.169 58.100 0.329 0.000 1.105 240 Y CB 1.835 40.452 38.460 0.262 0.000 1.258 240 Y HN 0.431 nan 8.280 nan 0.000 0.478 241 R N 1.278 122.060 120.500 0.471 0.000 2.387 241 R HA 0.608 4.943 4.340 -0.008 0.000 0.314 241 R C -1.348 175.106 176.300 0.257 0.000 0.958 241 R CA -0.448 55.880 56.100 0.379 0.000 0.846 241 R CB 1.053 31.440 30.300 0.145 0.000 1.147 241 R HN 0.861 nan 8.270 nan 0.000 0.447 242 T N 2.063 116.758 114.554 0.236 0.000 2.876 242 T HA 0.541 4.886 4.350 -0.008 0.000 0.289 242 T C -2.641 172.143 174.700 0.141 0.000 1.014 242 T CA -2.111 60.073 62.100 0.140 0.000 0.986 242 T CB 1.989 70.884 68.868 0.045 0.000 1.021 242 T HN 0.411 nan 8.240 nan 0.000 0.458 243 P HA 0.307 nan 4.420 nan 0.000 0.272 243 P C -2.436 174.930 177.300 0.110 0.000 1.230 243 P CA -1.294 61.858 63.100 0.087 0.000 0.788 243 P CB -0.328 31.400 31.700 0.047 0.000 0.949 244 P HA 0.201 nan 4.420 nan 0.000 0.273 244 P C -0.274 177.063 177.300 0.061 0.000 1.250 244 P CA -0.081 63.111 63.100 0.154 0.000 0.793 244 P CB 0.655 32.447 31.700 0.152 0.000 1.011 245 L N 0.082 121.328 121.223 0.038 0.000 2.357 245 L HA 0.515 4.850 4.340 -0.008 0.000 0.273 245 L C 1.411 178.296 176.870 0.025 0.000 1.080 245 L CA 0.574 55.425 54.840 0.018 0.000 0.803 245 L CB 0.537 42.594 42.059 -0.002 0.000 1.174 245 L HN 0.836 nan 8.230 nan 0.000 0.443 246 G N 3.445 112.257 108.800 0.020 0.000 2.512 246 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.254 246 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.254 246 G C -2.598 172.313 174.900 0.019 0.000 1.199 246 G CA -0.906 44.205 45.100 0.018 0.000 0.941 246 G HN 0.476 nan 8.290 nan 0.000 0.569 247 P HA 0.246 nan 4.420 nan 0.000 0.264 247 P C -0.136 177.174 177.300 0.017 0.000 1.193 247 P CA 0.307 63.415 63.100 0.014 0.000 0.763 247 P CB 0.460 32.166 31.700 0.012 0.000 0.810 248 Q N 2.773 122.581 119.800 0.013 0.000 3.247 248 Q HA 0.035 4.370 4.340 -0.008 0.000 0.326 248 Q C 0.104 176.109 176.000 0.008 0.000 1.402 248 Q CA 0.353 56.164 55.803 0.013 0.000 0.994 248 Q CB -0.181 28.563 28.738 0.009 0.000 1.647 248 Q HN 0.535 nan 8.270 nan 0.000 0.523 249 D N -1.099 119.307 120.400 0.009 0.000 2.469 249 D HA -0.023 4.612 4.640 -0.008 0.000 0.215 249 D C 0.283 176.584 176.300 0.002 0.000 1.154 249 D CA -0.032 53.971 54.000 0.005 0.000 0.832 249 D CB 0.443 41.245 40.800 0.004 0.000 1.008 249 D HN 0.370 nan 8.370 nan 0.000 0.506 250 Q N -0.351 119.452 119.800 0.006 0.000 2.456 250 Q HA 0.653 4.988 4.340 -0.008 0.000 0.283 250 Q C -3.073 172.924 176.000 -0.005 0.000 1.084 250 Q CA -1.993 53.809 55.803 -0.002 0.000 0.801 250 Q CB 1.882 30.622 28.738 0.003 0.000 1.434 250 Q HN -0.271 nan 8.270 nan 0.000 0.419 251 P HA 0.092 nan 4.420 nan 0.000 0.269 251 P C -0.964 176.322 177.300 -0.023 0.000 1.215 251 P CA -0.071 63.015 63.100 -0.023 0.000 0.780 251 P CB 0.400 32.075 31.700 -0.042 0.000 0.898 252 D N 0.545 120.973 120.400 0.047 0.000 2.378 252 D HA 0.019 4.654 4.640 -0.008 0.000 0.238 252 D C -0.196 176.180 176.300 0.127 0.000 1.180 252 D CA 0.619 54.700 54.000 0.135 0.000 0.895 252 D CB 0.036 40.908 40.800 0.121 0.000 1.192 252 D HN 0.280 nan 8.370 nan 0.000 0.438 253 Y N 0.281 120.657 120.300 0.127 0.000 2.308 253 Y HA 0.271 4.819 4.550 -0.004 0.000 0.329 253 Y C 0.518 176.517 175.900 0.166 0.000 1.111 253 Y CA -0.505 57.634 58.100 0.065 0.000 1.179 253 Y CB 0.949 39.359 38.460 -0.085 0.000 1.201 253 Y HN 0.162 nan 8.280 nan 0.000 0.483 254 L N 5.799 127.060 121.223 0.062 0.000 2.276 254 L HA 0.419 4.755 4.340 -0.008 0.000 0.286 254 L C -0.898 175.970 176.870 -0.003 0.000 1.061 254 L CA -0.193 54.586 54.840 -0.102 0.000 0.807 254 L CB 0.120 41.747 42.059 -0.721 0.000 1.177 254 L HN 0.705 nan 8.230 nan 0.000 0.429 255 N N 4.794 123.582 118.700 0.148 0.000 2.269 255 N HA 0.816 5.551 4.740 -0.008 0.000 0.304 255 N C -1.207 174.482 175.510 0.298 0.000 1.072 255 N CA -0.592 52.579 53.050 0.203 0.000 0.802 255 N CB 2.321 40.983 38.487 0.292 0.000 1.348 255 N HN 0.626 nan 8.380 nan 0.000 0.484 256 A N 0.353 123.320 122.820 0.246 0.000 2.599 256 A HA 0.844 5.159 4.320 -0.008 0.000 0.290 256 A C -1.731 176.000 177.584 0.246 0.000 1.101 256 A CA -0.679 51.556 52.037 0.329 0.000 0.674 256 A CB 1.497 20.700 19.000 0.338 0.000 1.277 256 A HN 0.701 nan 8.150 nan 0.000 0.419 257 A N -0.015 122.962 122.820 0.261 0.000 2.386 257 A HA 0.749 5.064 4.320 -0.008 0.000 0.311 257 A C -1.121 176.580 177.584 0.195 0.000 1.068 257 A CA -0.510 51.652 52.037 0.208 0.000 0.743 257 A CB 1.431 20.551 19.000 0.200 0.000 1.258 257 A HN 1.515 nan 8.150 nan 0.000 0.429 258 V N 1.306 121.318 119.914 0.163 0.000 2.540 258 V HA 0.682 4.797 4.120 -0.008 0.000 0.302 258 V C 0.413 176.545 176.094 0.063 0.000 1.035 258 V CA -0.418 61.944 62.300 0.103 0.000 0.873 258 V CB 1.598 33.457 31.823 0.059 0.000 0.992 258 V HN 1.236 nan 8.190 nan 0.000 0.428 259 A N 5.171 127.977 122.820 -0.023 0.000 2.260 259 A HA 0.801 5.117 4.320 -0.008 0.000 0.308 259 A C -0.892 176.546 177.584 -0.245 0.000 1.254 259 A CA -0.279 51.596 52.037 -0.269 0.000 0.874 259 A CB 0.483 19.346 19.000 -0.229 0.000 1.153 259 A HN 0.852 nan 8.150 nan 0.000 0.527 260 L N 2.264 123.312 121.223 -0.291 0.000 2.372 260 L HA 0.543 4.878 4.340 -0.008 0.000 0.273 260 L C -0.215 176.528 176.870 -0.211 0.000 0.989 260 L CA -0.399 54.325 54.840 -0.193 0.000 0.841 260 L CB 1.661 43.654 42.059 -0.110 0.000 1.225 260 L HN 0.717 nan 8.230 nan 0.000 0.414 261 E N 2.935 123.044 120.200 -0.152 0.000 2.324 261 E HA 0.415 4.760 4.350 -0.008 0.000 0.271 261 E C -0.832 175.727 176.600 -0.069 0.000 1.028 261 E CA 0.402 56.735 56.400 -0.112 0.000 0.890 261 E CB 0.776 30.462 29.700 -0.024 0.000 1.004 261 E HN 0.607 nan 8.360 nan 0.000 0.431 262 T N 2.385 116.878 114.554 -0.100 0.000 2.900 262 T HA 0.396 4.741 4.350 -0.008 0.000 0.303 262 T C 0.015 174.708 174.700 -0.012 0.000 1.142 262 T CA -0.503 61.576 62.100 -0.035 0.000 1.007 262 T CB 1.172 70.044 68.868 0.007 0.000 1.156 262 T HN 0.259 nan 8.240 nan 0.000 0.490 263 S N 2.332 118.049 115.700 0.030 0.000 2.540 263 S HA 0.354 4.819 4.470 -0.008 0.000 0.218 263 S C 0.623 175.282 174.600 0.098 0.000 0.977 263 S CA -0.352 57.877 58.200 0.048 0.000 0.918 263 S CB -0.144 63.072 63.200 0.027 0.000 0.806 263 S HN 0.538 nan 8.310 nan 0.000 0.496 264 L N 2.000 123.303 121.223 0.134 0.000 2.436 264 L HA 0.435 4.770 4.340 -0.008 0.000 0.265 264 L C 0.764 177.772 176.870 0.230 0.000 1.168 264 L CA -0.778 54.158 54.840 0.160 0.000 0.815 264 L CB 0.293 42.453 42.059 0.168 0.000 1.109 264 L HN 0.149 nan 8.230 nan 0.000 0.462 265 A N 3.693 126.588 122.820 0.125 0.000 2.425 265 A HA 0.267 4.582 4.320 -0.008 0.000 0.242 265 A C -1.578 175.929 177.584 -0.128 0.000 1.077 265 A CA -1.008 51.047 52.037 0.030 0.000 0.781 265 A CB -0.164 18.831 19.000 -0.009 0.000 1.020 265 A HN 0.615 nan 8.150 nan 0.000 0.494 266 P HA -0.153 nan 4.420 nan 0.000 0.215 266 P C 0.991 178.119 177.300 -0.286 0.000 1.153 266 P CA 1.596 64.201 63.100 -0.825 0.000 0.853 266 P CB 0.161 31.231 31.700 -1.050 0.000 0.788 267 E N -0.700 119.388 120.200 -0.187 0.000 2.274 267 E HA -0.134 4.212 4.350 -0.008 0.000 0.194 267 E C 1.917 178.492 176.600 -0.042 0.000 0.996 267 E CA 0.517 56.863 56.400 -0.089 0.000 0.840 267 E CB -0.164 29.493 29.700 -0.071 0.000 0.772 267 E HN 0.362 nan 8.360 nan 0.000 0.491 268 E N 0.191 120.381 120.200 -0.018 0.000 2.072 268 E HA -0.188 4.157 4.350 -0.008 0.000 0.191 268 E C 1.994 178.670 176.600 0.127 0.000 0.985 268 E CA 0.572 56.998 56.400 0.042 0.000 0.801 268 E CB 0.019 29.770 29.700 0.085 0.000 0.750 268 E HN 0.126 nan 8.360 nan 0.000 0.452 269 L N 1.025 122.328 121.223 0.133 0.000 2.046 269 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 269 L C 2.172 179.126 176.870 0.140 0.000 1.077 269 L CA 1.334 56.288 54.840 0.190 0.000 0.747 269 L CB -0.468 41.721 42.059 0.217 0.000 0.896 269 L HN 0.140 nan 8.230 nan 0.000 0.432 270 L N 0.078 121.339 121.223 0.063 0.000 2.042 270 L HA -0.219 4.116 4.340 -0.008 0.000 0.210 270 L C 2.226 179.110 176.870 0.023 0.000 1.076 270 L CA 1.707 56.572 54.840 0.043 0.000 0.749 270 L CB -1.034 41.033 42.059 0.013 0.000 0.893 270 L HN 0.377 nan 8.230 nan 0.000 0.432 271 N N -0.717 117.969 118.700 -0.024 0.000 2.094 271 N HA -0.225 4.510 4.740 -0.008 0.000 0.191 271 N C 1.857 177.293 175.510 -0.123 0.000 1.023 271 N CA 1.804 54.790 53.050 -0.107 0.000 0.857 271 N CB -0.542 37.824 38.487 -0.203 0.000 1.013 271 N HN 0.564 nan 8.380 nan 0.000 0.426 272 H N 0.003 119.089 119.070 0.027 0.000 2.372 272 H HA 0.019 4.570 4.556 -0.008 0.000 0.301 272 H C 2.088 177.434 175.328 0.030 0.000 1.065 272 H CA 1.827 57.892 56.048 0.029 0.000 1.364 272 H CB -0.375 29.407 29.762 0.033 0.000 1.406 272 H HN 0.417 nan 8.280 nan 0.000 0.521 273 T N -0.436 114.205 114.554 0.146 0.000 2.788 273 T HA -0.154 4.191 4.350 -0.008 0.000 0.268 273 T C 1.922 176.662 174.700 0.065 0.000 1.044 273 T CA 1.118 63.275 62.100 0.094 0.000 1.139 273 T CB -0.222 68.695 68.868 0.082 0.000 0.867 273 T HN 0.322 nan 8.240 nan 0.000 0.454 274 Q N 0.522 120.353 119.800 0.051 0.000 2.119 274 Q HA -0.025 4.310 4.340 -0.008 0.000 0.201 274 Q C 2.590 178.612 176.000 0.037 0.000 0.972 274 Q CA 1.115 56.942 55.803 0.040 0.000 0.847 274 Q CB -0.215 28.542 28.738 0.030 0.000 0.903 274 Q HN 0.604 nan 8.270 nan 0.000 0.433 275 R N 1.083 121.601 120.500 0.030 0.000 2.080 275 R HA -0.174 4.162 4.340 -0.008 0.000 0.236 275 R C 2.070 178.396 176.300 0.044 0.000 1.137 275 R CA 1.516 57.634 56.100 0.031 0.000 0.943 275 R CB -0.316 30.000 30.300 0.026 0.000 0.846 275 R HN 0.216 nan 8.270 nan 0.000 0.431 276 I N 0.989 121.592 120.570 0.056 0.000 2.208 276 I HA -0.258 3.907 4.170 -0.008 0.000 0.245 276 I C 2.242 178.379 176.117 0.034 0.000 1.097 276 I CA 1.615 62.943 61.300 0.046 0.000 1.363 276 I CB -0.339 37.691 38.000 0.050 0.000 1.051 276 I HN 0.344 nan 8.210 nan 0.000 0.413 277 E N 0.646 120.867 120.200 0.036 0.000 2.085 277 E HA -0.229 4.116 4.350 -0.008 0.000 0.194 277 E C 2.338 178.958 176.600 0.033 0.000 0.994 277 E CA 1.143 57.561 56.400 0.030 0.000 0.801 277 E CB -0.078 29.644 29.700 0.035 0.000 0.743 277 E HN 0.474 nan 8.360 nan 0.000 0.453 278 L N 0.601 121.849 121.223 0.041 0.000 2.072 278 L HA -0.203 4.132 4.340 -0.008 0.000 0.205 278 L C 2.346 179.239 176.870 0.038 0.000 1.079 278 L CA 1.235 56.103 54.840 0.048 0.000 0.752 278 L CB -0.118 41.971 42.059 0.052 0.000 0.906 278 L HN 0.206 nan 8.230 nan 0.000 0.436 279 Q N -1.009 118.810 119.800 0.032 0.000 2.167 279 Q HA -0.184 4.151 4.340 -0.008 0.000 0.202 279 Q C 1.663 177.674 176.000 0.018 0.000 0.970 279 Q CA 1.062 56.880 55.803 0.026 0.000 0.855 279 Q CB 0.213 28.967 28.738 0.027 0.000 0.911 279 Q HN 0.482 nan 8.270 nan 0.000 0.438 280 Q N -1.743 118.066 119.800 0.014 0.000 2.280 280 Q HA 0.143 4.478 4.340 -0.008 0.000 0.228 280 Q C 1.367 177.364 176.000 -0.005 0.000 0.857 280 Q CA 0.702 56.506 55.803 0.002 0.000 0.939 280 Q CB 1.200 29.935 28.738 -0.006 0.000 1.114 280 Q HN 0.354 nan 8.270 nan 0.000 0.514 281 G N 0.169 108.971 108.800 0.003 0.000 3.192 281 G HA2 0.012 3.967 3.960 -0.008 0.000 0.239 281 G HA3 0.012 3.967 3.960 -0.008 0.000 0.239 281 G C 0.727 175.628 174.900 0.003 0.000 1.084 281 G CA -0.205 44.892 45.100 -0.005 0.000 0.784 281 G HN -0.080 nan 8.290 nan 0.000 0.540 282 R N 1.576 122.086 120.500 0.018 0.000 4.390 282 R HA 0.305 4.640 4.340 -0.008 0.000 0.229 282 R C -0.332 175.980 176.300 0.020 0.000 1.674 282 R CA -0.005 56.114 56.100 0.031 0.000 1.526 282 R CB -0.205 30.129 30.300 0.057 0.000 1.418 282 R HN 0.316 nan 8.270 nan 0.000 0.790 283 V N -2.414 117.503 119.914 0.004 0.000 3.141 283 V HA 0.683 4.798 4.120 -0.008 0.000 0.312 283 V C 0.404 176.494 176.094 -0.007 0.000 1.157 283 V CA -1.342 60.958 62.300 -0.001 0.000 1.041 283 V CB 2.215 34.032 31.823 -0.011 0.000 1.071 283 V HN 0.417 nan 8.190 nan 0.000 0.441 284 R N 0.400 120.896 120.500 -0.006 0.000 3.878 284 R HA -0.188 4.147 4.340 -0.008 0.000 0.446 284 R C 1.085 177.381 176.300 -0.006 0.000 0.241 284 R CA 1.855 57.949 56.100 -0.010 0.000 1.411 284 R CB -1.416 28.870 30.300 -0.023 0.000 1.019 284 R HN 0.914 nan 8.270 nan 0.000 0.555 285 K N 0.518 120.910 120.400 -0.014 0.000 2.487 285 K HA 0.289 4.604 4.320 -0.008 0.000 0.192 285 K C 0.721 177.314 176.600 -0.011 0.000 1.027 285 K CA 0.964 57.244 56.287 -0.012 0.000 1.054 285 K CB 0.498 32.987 32.500 -0.018 0.000 0.824 285 K HN 0.490 nan 8.250 nan 0.000 0.510 286 A N 0.912 123.727 122.820 -0.010 0.000 2.564 286 A HA 0.116 4.431 4.320 -0.008 0.000 0.279 286 A C 1.253 178.850 177.584 0.022 0.000 1.232 286 A CA -0.290 51.742 52.037 -0.007 0.000 0.950 286 A CB 0.169 19.156 19.000 -0.022 0.000 1.138 286 A HN 0.154 nan 8.150 nan 0.000 0.526 287 E N 0.877 121.093 120.200 0.026 0.000 2.107 287 E HA -0.118 4.227 4.350 -0.008 0.000 0.191 287 E C 1.196 177.840 176.600 0.072 0.000 0.982 287 E CA 0.609 57.035 56.400 0.042 0.000 0.809 287 E CB -0.083 29.635 29.700 0.031 0.000 0.756 287 E HN 0.790 nan 8.360 nan 0.000 0.459 288 R N 0.561 121.102 120.500 0.068 0.000 2.577 288 R HA 0.066 4.401 4.340 -0.008 0.000 0.269 288 R C -0.122 176.277 176.300 0.165 0.000 1.084 288 R CA -0.601 55.564 56.100 0.108 0.000 1.163 288 R CB 0.557 30.904 30.300 0.079 0.000 1.100 288 R HN 0.052 nan 8.270 nan 0.000 0.547 289 W N 2.973 124.274 121.300 0.003 0.000 2.311 289 W HA 0.375 5.031 4.660 -0.007 0.000 0.310 289 W C -0.432 176.091 176.519 0.006 0.000 1.274 289 W CA 1.147 58.495 57.345 0.005 0.000 1.215 289 W CB 0.920 30.383 29.460 0.004 0.000 1.227 289 W HN 1.018 nan 8.180 nan 0.000 0.523 290 G N 6.001 114.471 108.800 -0.551 0.000 2.451 290 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.083 290 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.083 290 G C -2.800 171.883 174.900 -0.362 0.000 1.107 290 G CA -0.746 44.076 45.100 -0.462 0.000 1.117 290 G HN 0.403 nan 8.290 nan 0.000 0.454 291 P HA 0.634 nan 4.420 nan 0.000 0.276 291 P C -0.169 177.067 177.300 -0.106 0.000 1.230 291 P CA 0.621 63.642 63.100 -0.132 0.000 0.776 291 P CB 1.519 33.176 31.700 -0.072 0.000 0.888 292 A N 2.112 124.881 122.820 -0.086 0.000 2.261 292 A HA 0.591 4.907 4.320 -0.008 0.000 0.323 292 A C 1.281 178.846 177.584 -0.032 0.000 1.107 292 A CA 0.120 52.126 52.037 -0.052 0.000 0.883 292 A CB 0.525 19.499 19.000 -0.043 0.000 1.251 292 A HN 0.613 nan 8.150 nan 0.000 0.502 293 T N -1.905 112.629 114.554 -0.034 0.000 3.021 293 T HA 0.214 4.559 4.350 -0.008 0.000 0.245 293 T C 0.344 175.019 174.700 -0.042 0.000 1.028 293 T CA 0.551 62.619 62.100 -0.052 0.000 1.139 293 T CB -0.364 68.460 68.868 -0.073 0.000 0.884 293 T HN 0.482 nan 8.240 nan 0.000 0.457 294 L N 2.378 123.586 121.223 -0.026 0.000 2.272 294 L HA 0.672 5.007 4.340 -0.008 0.000 0.289 294 L C -1.568 175.306 176.870 0.007 0.000 1.032 294 L CA -0.499 54.328 54.840 -0.022 0.000 0.810 294 L CB 1.464 43.506 42.059 -0.029 0.000 1.205 294 L HN 0.078 nan 8.230 nan 0.000 0.422 295 D N 4.997 125.409 120.400 0.021 0.000 2.481 295 D HA 0.400 5.035 4.640 -0.008 0.000 0.246 295 D C -1.361 174.956 176.300 0.028 0.000 1.109 295 D CA -0.075 53.947 54.000 0.038 0.000 0.845 295 D CB 1.090 41.929 40.800 0.064 0.000 1.160 295 D HN 0.509 nan 8.370 nan 0.000 0.534 296 L N 3.721 124.960 121.223 0.026 0.000 2.318 296 L HA 0.442 4.777 4.340 -0.008 0.000 0.277 296 L C -0.558 176.318 176.870 0.010 0.000 1.008 296 L CA -0.802 54.051 54.840 0.022 0.000 0.846 296 L CB 1.456 43.533 42.059 0.030 0.000 1.220 296 L HN 0.210 nan 8.230 nan 0.000 0.423 297 D N 4.058 124.437 120.400 -0.035 0.000 2.256 297 D HA 0.430 5.065 4.640 -0.008 0.000 0.246 297 D C 0.021 176.274 176.300 -0.079 0.000 1.042 297 D CA -0.327 53.599 54.000 -0.124 0.000 0.841 297 D CB 2.998 43.534 40.800 -0.439 0.000 1.223 297 D HN 0.289 nan 8.370 nan 0.000 0.470 298 I N 2.949 123.520 120.570 0.003 0.000 2.347 298 I HA 0.051 4.216 4.170 -0.008 0.000 0.294 298 I C 1.836 178.018 176.117 0.109 0.000 1.090 298 I CA -0.067 61.287 61.300 0.089 0.000 1.314 298 I CB 0.561 38.648 38.000 0.145 0.000 1.423 298 I HN 0.261 nan 8.210 nan 0.000 0.503 299 M N 5.653 125.322 119.600 0.113 0.000 2.098 299 M HA 0.095 4.570 4.480 -0.008 0.000 0.262 299 M C 0.277 176.708 176.300 0.219 0.000 1.072 299 M CA 1.590 56.983 55.300 0.155 0.000 1.133 299 M CB 0.222 32.893 32.600 0.118 0.000 1.344 299 M HN 0.411 nan 8.290 nan 0.000 0.414 300 L N -1.752 119.610 121.223 0.232 0.000 2.424 300 L HA 0.427 4.762 4.340 -0.008 0.000 0.258 300 L C -1.490 175.555 176.870 0.292 0.000 0.995 300 L CA -0.658 54.325 54.840 0.239 0.000 0.821 300 L CB 2.751 44.902 42.059 0.154 0.000 1.383 300 L HN -0.048 nan 8.230 nan 0.000 0.410 301 F N 1.795 121.811 119.950 0.109 0.000 2.824 301 F HA 0.611 5.132 4.527 -0.009 0.000 0.375 301 F C 0.669 176.506 175.800 0.061 0.000 1.190 301 F CA 0.411 58.454 58.000 0.072 0.000 1.180 301 F CB 0.843 39.880 39.000 0.063 0.000 1.477 301 F HN 0.676 nan 8.300 nan 0.000 0.542 302 G N 4.512 113.219 108.800 -0.155 0.000 2.550 302 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.277 302 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.277 302 G C 0.392 175.322 174.900 0.050 0.000 1.190 302 G CA 0.376 45.432 45.100 -0.073 0.000 0.971 302 G HN 0.595 nan 8.290 nan 0.000 0.559 303 N N 2.007 120.750 118.700 0.072 0.000 2.238 303 N HA 0.164 4.899 4.740 -0.008 0.000 0.222 303 N C 0.268 175.846 175.510 0.113 0.000 1.133 303 N CA 0.346 53.444 53.050 0.080 0.000 0.854 303 N CB 0.733 39.254 38.487 0.056 0.000 1.041 303 N HN 0.743 nan 8.380 nan 0.000 0.510 304 E N 0.695 120.992 120.200 0.163 0.000 2.374 304 E HA 0.288 4.633 4.350 -0.008 0.000 0.260 304 E C -0.325 176.360 176.600 0.142 0.000 1.101 304 E CA -0.210 56.288 56.400 0.163 0.000 0.907 304 E CB 1.824 31.659 29.700 0.225 0.000 1.014 304 E HN -0.183 nan 8.360 nan 0.000 0.427 305 V N 3.468 123.445 119.914 0.105 0.000 2.409 305 V HA 0.393 4.509 4.120 -0.008 0.000 0.291 305 V C -0.242 175.891 176.094 0.066 0.000 1.020 305 V CA -0.506 61.848 62.300 0.090 0.000 0.848 305 V CB 0.953 32.821 31.823 0.074 0.000 0.990 305 V HN 0.469 nan 8.190 nan 0.000 0.430 306 I N 4.545 125.152 120.570 0.062 0.000 2.499 306 I HA 0.502 4.667 4.170 -0.008 0.000 0.288 306 I C -0.281 175.857 176.117 0.036 0.000 1.048 306 I CA -0.352 60.968 61.300 0.032 0.000 1.062 306 I CB 1.972 39.976 38.000 0.006 0.000 1.238 306 I HN 0.650 nan 8.210 nan 0.000 0.426 307 N N 5.075 123.787 118.700 0.021 0.000 2.685 307 N HA 0.267 5.003 4.740 -0.008 0.000 0.252 307 N C -1.082 174.431 175.510 0.005 0.000 1.261 307 N CA -0.140 52.921 53.050 0.018 0.000 0.768 307 N CB 1.199 39.698 38.487 0.020 0.000 1.304 307 N HN 0.798 nan 8.380 nan 0.000 0.536 308 T N -1.546 113.008 114.554 0.000 0.000 2.883 308 T HA 0.263 4.608 4.350 -0.008 0.000 0.284 308 T C 1.056 175.751 174.700 -0.007 0.000 1.041 308 T CA -0.577 61.519 62.100 -0.006 0.000 1.007 308 T CB 1.989 70.849 68.868 -0.012 0.000 1.220 308 T HN 0.319 nan 8.240 nan 0.000 0.552 309 E N -0.049 120.146 120.200 -0.009 0.000 2.110 309 E HA -0.151 4.194 4.350 -0.008 0.000 0.193 309 E C 2.024 178.621 176.600 -0.006 0.000 0.988 309 E CA 0.902 57.296 56.400 -0.010 0.000 0.804 309 E CB 0.024 29.719 29.700 -0.008 0.000 0.745 309 E HN 0.557 nan 8.360 nan 0.000 0.458 310 R N -0.706 119.792 120.500 -0.003 0.000 2.161 310 R HA 0.108 4.443 4.340 -0.008 0.000 0.213 310 R C 0.017 176.326 176.300 0.015 0.000 1.055 310 R CA 0.208 56.310 56.100 0.005 0.000 0.996 310 R CB 0.302 30.601 30.300 -0.001 0.000 0.901 310 R HN 0.061 nan 8.270 nan 0.000 0.456 311 L N 0.137 121.367 121.223 0.012 0.000 2.505 311 L HA 0.322 4.658 4.340 -0.008 0.000 0.266 311 L C -1.486 175.405 176.870 0.036 0.000 0.954 311 L CA -0.083 54.774 54.840 0.028 0.000 0.852 311 L CB 2.592 44.651 42.059 0.001 0.000 1.282 311 L HN -0.209 nan 8.230 nan 0.000 0.403 312 T N 4.305 118.901 114.554 0.070 0.000 2.833 312 T HA 0.715 5.061 4.350 -0.008 0.000 0.297 312 T C -1.065 173.712 174.700 0.129 0.000 1.015 312 T CA -0.371 61.776 62.100 0.078 0.000 0.963 312 T CB 1.212 70.115 68.868 0.058 0.000 0.955 312 T HN 0.304 nan 8.240 nan 0.000 0.449 313 V N 6.004 125.989 119.914 0.118 0.000 2.638 313 V HA 0.417 4.532 4.120 -0.008 0.000 0.306 313 V C -2.433 173.750 176.094 0.148 0.000 1.052 313 V CA -2.428 59.966 62.300 0.157 0.000 0.885 313 V CB 2.118 34.038 31.823 0.161 0.000 0.999 313 V HN 0.595 nan 8.190 nan 0.000 0.424 314 P HA 0.005 nan 4.420 nan 0.000 0.265 314 P C 0.012 177.438 177.300 0.210 0.000 1.187 314 P CA 0.161 63.393 63.100 0.222 0.000 0.766 314 P CB 0.153 32.006 31.700 0.255 0.000 0.820 315 H N 3.167 122.320 119.070 0.138 0.000 3.115 315 H HA -0.137 4.415 4.556 -0.006 0.000 0.324 315 H C -0.253 175.143 175.328 0.114 0.000 1.007 315 H CA -0.052 56.072 56.048 0.127 0.000 1.385 315 H CB 0.196 30.025 29.762 0.112 0.000 1.351 315 H HN 0.363 nan 8.280 nan 0.000 0.592 316 Y N 5.117 125.158 120.300 -0.432 0.000 2.802 316 Y HA -0.136 4.408 4.550 -0.010 0.000 0.333 316 Y C 0.950 176.679 175.900 -0.284 0.000 1.244 316 Y CA 1.218 59.129 58.100 -0.316 0.000 1.558 316 Y CB -0.190 38.078 38.460 -0.321 0.000 1.233 316 Y HN 1.023 nan 8.280 nan 0.000 0.547 317 D N 3.040 123.014 120.400 -0.710 0.000 3.076 317 D HA -0.323 4.312 4.640 -0.008 0.000 0.218 317 D C 1.024 177.146 176.300 -0.296 0.000 1.156 317 D CA 1.514 55.158 54.000 -0.593 0.000 0.921 317 D CB -1.136 39.236 40.800 -0.714 0.000 1.113 317 D HN 0.792 nan 8.370 nan 0.000 0.418 318 M N -1.577 117.927 119.600 -0.158 0.000 2.374 318 M HA -0.020 4.455 4.480 -0.008 0.000 0.264 318 M C 1.597 177.806 176.300 -0.152 0.000 1.067 318 M CA 1.080 56.331 55.300 -0.082 0.000 1.103 318 M CB -0.171 32.486 32.600 0.095 0.000 1.402 318 M HN -0.050 nan 8.290 nan 0.000 0.444 319 K N 0.841 121.129 120.400 -0.186 0.000 2.504 319 K HA 0.047 4.362 4.320 -0.008 0.000 0.195 319 K C 0.696 177.265 176.600 -0.051 0.000 1.036 319 K CA 0.446 56.623 56.287 -0.184 0.000 0.984 319 K CB -0.185 32.118 32.500 -0.328 0.000 0.788 319 K HN 0.472 nan 8.250 nan 0.000 0.488 320 N N 0.956 119.586 118.700 -0.117 0.000 2.270 320 N HA 0.029 4.764 4.740 -0.008 0.000 0.198 320 N C -0.517 174.765 175.510 -0.380 0.000 1.117 320 N CA 0.275 53.295 53.050 -0.051 0.000 0.845 320 N CB 0.604 39.032 38.487 -0.099 0.000 0.980 320 N HN 0.078 nan 8.380 nan 0.000 0.486 321 R N -0.407 119.760 120.500 -0.555 0.000 2.388 321 R HA 0.334 4.669 4.340 -0.008 0.000 0.314 321 R C 1.146 176.881 176.300 -0.942 0.000 0.959 321 R CA -0.435 55.137 56.100 -0.880 0.000 0.851 321 R CB 1.268 30.889 30.300 -1.132 0.000 1.168 321 R HN -0.082 nan 8.270 nan 0.000 0.472 322 G N 2.769 110.913 108.800 -1.093 0.000 2.469 322 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.220 322 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.220 322 G C 1.083 175.904 174.900 -0.130 0.000 1.136 322 G CA 0.778 45.551 45.100 -0.546 0.000 0.759 322 G HN 0.687 nan 8.290 nan 0.000 0.562 323 F N -0.566 119.314 119.950 -0.116 0.000 2.502 323 F HA 0.325 4.847 4.527 -0.008 0.000 0.298 323 F C 2.275 178.063 175.800 -0.020 0.000 1.111 323 F CA 0.543 58.524 58.000 -0.031 0.000 1.445 323 F CB -0.194 38.791 39.000 -0.025 0.000 1.081 323 F HN 0.084 nan 8.300 nan 0.000 0.558 324 M N -0.113 119.273 119.600 -0.357 0.000 2.556 324 M HA 0.135 4.611 4.480 -0.008 0.000 0.264 324 M C 2.048 178.294 176.300 -0.091 0.000 1.163 324 M CA 0.786 55.984 55.300 -0.170 0.000 1.186 324 M CB -0.156 32.292 32.600 -0.253 0.000 1.321 324 M HN 0.216 nan 8.290 nan 0.000 0.485 325 L N -1.507 119.615 121.223 -0.169 0.000 2.131 325 L HA -0.100 4.235 4.340 -0.008 0.000 0.206 325 L C 2.103 178.925 176.870 -0.081 0.000 1.087 325 L CA 1.273 56.038 54.840 -0.125 0.000 0.767 325 L CB -0.484 41.456 42.059 -0.198 0.000 0.917 325 L HN 0.411 nan 8.230 nan 0.000 0.441 326 W N 0.979 122.246 121.300 -0.055 0.000 2.354 326 W HA -0.116 4.539 4.660 -0.007 0.000 0.315 326 W C -0.233 176.234 176.519 -0.086 0.000 1.206 326 W CA 0.541 57.844 57.345 -0.070 0.000 1.290 326 W CB -1.542 27.800 29.460 -0.197 0.000 1.152 326 W HN 0.087 nan 8.180 nan 0.000 0.489 327 P HA -0.199 nan 4.420 nan 0.000 0.217 327 P C 1.641 179.053 177.300 0.186 0.000 1.150 327 P CA 1.286 64.470 63.100 0.140 0.000 0.832 327 P CB -0.243 31.567 31.700 0.184 0.000 0.787 328 L N -1.320 119.973 121.223 0.117 0.000 2.056 328 L HA -0.085 4.250 4.340 -0.008 0.000 0.207 328 L C 2.185 179.087 176.870 0.053 0.000 1.078 328 L CA 1.674 56.537 54.840 0.038 0.000 0.749 328 L CB -1.406 40.618 42.059 -0.059 0.000 0.901 328 L HN -0.138 nan 8.230 nan 0.000 0.433 329 F N 0.460 120.401 119.950 -0.014 0.000 2.269 329 F HA -0.184 4.340 4.527 -0.006 0.000 0.301 329 F C 2.391 178.247 175.800 0.094 0.000 1.082 329 F CA 1.769 59.776 58.000 0.011 0.000 1.360 329 F CB -0.237 38.765 39.000 0.002 0.000 1.041 329 F HN 0.374 nan 8.300 nan 0.000 0.512 330 E N 0.812 121.079 120.200 0.112 0.000 2.106 330 E HA -0.213 4.132 4.350 -0.008 0.000 0.192 330 E C 2.090 178.671 176.600 -0.031 0.000 0.984 330 E CA 1.816 58.247 56.400 0.053 0.000 0.806 330 E CB -0.335 29.516 29.700 0.252 0.000 0.750 330 E HN 0.692 nan 8.360 nan 0.000 0.458 331 I N -3.370 117.209 120.570 0.016 0.000 3.941 331 I HA 0.362 4.527 4.170 -0.008 0.000 0.321 331 I C 0.654 176.773 176.117 0.002 0.000 1.284 331 I CA 0.138 61.456 61.300 0.031 0.000 1.226 331 I CB 0.899 38.968 38.000 0.115 0.000 1.045 331 I HN 0.007 nan 8.210 nan 0.000 0.420 332 A N 2.592 125.359 122.820 -0.088 0.000 3.409 332 A HA 0.485 4.800 4.320 -0.008 0.000 0.282 332 A C -1.934 175.541 177.584 -0.182 0.000 1.064 332 A CA -0.699 51.266 52.037 -0.120 0.000 0.889 332 A CB -0.131 18.741 19.000 -0.213 0.000 1.251 332 A HN 0.123 nan 8.150 nan 0.000 0.538 333 P HA -0.128 nan 4.420 nan 0.000 0.222 333 P C 0.394 177.668 177.300 -0.043 0.000 1.147 333 P CA 1.188 64.070 63.100 -0.362 0.000 0.790 333 P CB 0.415 31.805 31.700 -0.517 0.000 0.780 334 E N -0.342 119.827 120.200 -0.051 0.000 2.444 334 E HA 0.118 4.464 4.350 -0.008 0.000 0.191 334 E C 0.838 177.421 176.600 -0.028 0.000 1.041 334 E CA -0.653 55.741 56.400 -0.010 0.000 0.883 334 E CB -0.326 29.366 29.700 -0.015 0.000 1.024 334 E HN 0.327 nan 8.360 nan 0.000 0.470 335 L N 1.479 122.658 121.223 -0.074 0.000 2.525 335 L HA -0.023 4.312 4.340 -0.008 0.000 0.278 335 L C -0.449 176.342 176.870 -0.131 0.000 1.218 335 L CA 0.129 54.870 54.840 -0.164 0.000 0.878 335 L CB 0.557 42.417 42.059 -0.332 0.000 1.127 335 L HN -0.241 nan 8.230 nan 0.000 0.492 336 V N 5.474 125.303 119.914 -0.141 0.000 2.487 336 V HA 0.343 4.458 4.120 -0.008 0.000 0.298 336 V C -0.117 175.919 176.094 -0.096 0.000 1.028 336 V CA -0.589 61.680 62.300 -0.051 0.000 0.860 336 V CB 1.492 33.317 31.823 0.003 0.000 0.991 336 V HN 0.501 nan 8.190 nan 0.000 0.427 337 F N 5.078 125.019 119.950 -0.015 0.000 2.403 337 F HA 0.315 4.842 4.527 0.000 0.000 0.320 337 F C -1.058 174.748 175.800 0.009 0.000 1.176 337 F CA -1.367 56.630 58.000 -0.005 0.000 1.206 337 F CB 0.511 39.501 39.000 -0.017 0.000 1.235 337 F HN 0.360 nan 8.300 nan 0.000 0.565 338 P HA -0.125 nan 4.420 nan 0.000 0.228 338 P C 0.458 177.822 177.300 0.107 0.000 1.151 338 P CA 1.119 64.297 63.100 0.131 0.000 0.770 338 P CB -0.069 31.708 31.700 0.128 0.000 0.786 339 D N -1.924 118.549 120.400 0.121 0.000 2.340 339 D HA 0.084 4.719 4.640 -0.008 0.000 0.220 339 D C 1.469 177.804 176.300 0.059 0.000 1.039 339 D CA 0.565 54.604 54.000 0.065 0.000 0.866 339 D CB -0.722 40.095 40.800 0.029 0.000 0.913 339 D HN 0.199 nan 8.370 nan 0.000 0.523 340 G N 0.386 109.237 108.800 0.085 0.000 2.213 340 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.236 340 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.236 340 G C 0.051 174.993 174.900 0.070 0.000 0.991 340 G CA 0.142 45.280 45.100 0.063 0.000 0.629 340 G HN 0.579 nan 8.290 nan 0.000 0.517 341 E N 0.622 120.876 120.200 0.091 0.000 2.354 341 E HA 0.562 4.907 4.350 -0.008 0.000 0.269 341 E C 0.760 177.462 176.600 0.169 0.000 1.036 341 E CA -0.491 55.957 56.400 0.079 0.000 0.876 341 E CB 0.241 29.945 29.700 0.007 0.000 1.009 341 E HN 0.366 nan 8.360 nan 0.000 0.416 342 M N 4.828 124.492 119.600 0.107 0.000 2.216 342 M HA 0.072 4.547 4.480 -0.008 0.000 0.356 342 M C 0.961 177.358 176.300 0.162 0.000 1.205 342 M CA -0.494 54.877 55.300 0.120 0.000 1.122 342 M CB 1.253 33.886 32.600 0.056 0.000 1.571 342 M HN 0.691 nan 8.290 nan 0.000 0.464 343 L N 4.435 125.781 121.223 0.204 0.000 2.043 343 L HA -0.219 4.116 4.340 -0.008 0.000 0.212 343 L C 2.551 179.454 176.870 0.055 0.000 1.075 343 L CA 2.154 57.119 54.840 0.209 0.000 0.752 343 L CB -0.614 41.518 42.059 0.121 0.000 0.891 343 L HN 0.811 nan 8.230 nan 0.000 0.432 344 R N -0.807 119.743 120.500 0.084 0.000 2.081 344 R HA -0.247 4.088 4.340 -0.008 0.000 0.235 344 R C 2.230 178.496 176.300 -0.057 0.000 1.131 344 R CA 1.722 57.829 56.100 0.011 0.000 0.960 344 R CB -0.766 29.633 30.300 0.163 0.000 0.856 344 R HN 0.475 nan 8.270 nan 0.000 0.436 345 Q N 1.181 120.966 119.800 -0.025 0.000 2.084 345 Q HA -0.069 4.267 4.340 -0.008 0.000 0.202 345 Q C 2.004 177.963 176.000 -0.070 0.000 0.978 345 Q CA 1.954 57.728 55.803 -0.049 0.000 0.844 345 Q CB -0.173 28.539 28.738 -0.044 0.000 0.898 345 Q HN 0.570 nan 8.270 nan 0.000 0.426 346 I N -0.291 120.224 120.570 -0.091 0.000 2.179 346 I HA -0.277 3.888 4.170 -0.008 0.000 0.242 346 I C 2.110 178.078 176.117 -0.250 0.000 1.088 346 I CA 0.985 62.189 61.300 -0.159 0.000 1.357 346 I CB -0.292 37.618 38.000 -0.150 0.000 1.051 346 I HN 0.220 nan 8.210 nan 0.000 0.409 347 L N -0.242 120.795 121.223 -0.311 0.000 2.079 347 L HA -0.276 4.060 4.340 -0.008 0.000 0.210 347 L C 2.756 179.420 176.870 -0.342 0.000 1.081 347 L CA 1.276 55.820 54.840 -0.494 0.000 0.752 347 L CB -0.847 40.698 42.059 -0.857 0.000 0.896 347 L HN 0.423 nan 8.230 nan 0.000 0.433 348 H N -0.040 118.855 119.070 -0.293 0.000 2.357 348 H HA -0.142 4.408 4.556 -0.009 0.000 0.301 348 H C 2.245 177.467 175.328 -0.176 0.000 1.082 348 H CA 2.151 58.089 56.048 -0.184 0.000 1.342 348 H CB 0.276 29.961 29.762 -0.127 0.000 1.389 348 H HN 0.434 nan 8.280 nan 0.000 0.511 349 T N -1.382 113.136 114.554 -0.059 0.000 3.009 349 T HA 0.035 4.380 4.350 -0.008 0.000 0.258 349 T C 1.959 176.506 174.700 -0.254 0.000 1.063 349 T CA -0.049 61.983 62.100 -0.114 0.000 1.139 349 T CB 0.075 68.890 68.868 -0.088 0.000 0.890 349 T HN 0.175 nan 8.240 nan 0.000 0.471 350 R N 1.992 122.244 120.500 -0.413 0.000 2.148 350 R HA 0.320 4.655 4.340 -0.008 0.000 0.223 350 R C 1.958 177.858 176.300 -0.667 0.000 1.088 350 R CA 0.802 56.482 56.100 -0.699 0.000 0.985 350 R CB -1.214 28.298 30.300 -1.313 0.000 0.880 350 R HN 0.613 nan 8.270 nan 0.000 0.451 351 A N 1.214 123.765 122.820 -0.449 0.000 2.799 351 A HA -0.212 4.104 4.320 -0.008 0.000 0.287 351 A C -0.134 177.418 177.584 -0.053 0.000 1.484 351 A CA 0.499 52.411 52.037 -0.210 0.000 0.813 351 A CB -2.510 16.396 19.000 -0.156 0.000 1.009 351 A HN 0.230 nan 8.150 nan 0.000 0.545 352 F N 1.004 120.998 119.950 0.073 0.000 2.628 352 F HA 0.227 4.744 4.527 -0.017 0.000 0.362 352 F C 1.128 177.121 175.800 0.321 0.000 1.148 352 F CA 0.211 58.316 58.000 0.174 0.000 1.352 352 F CB 0.210 39.311 39.000 0.167 0.000 1.081 352 F HN 0.322 nan 8.300 nan 0.000 0.605 353 D N 2.521 123.158 120.400 0.396 0.000 2.472 353 D HA -0.002 4.633 4.640 -0.008 0.000 0.237 353 D C 0.270 176.661 176.300 0.153 0.000 1.141 353 D CA 0.149 54.277 54.000 0.213 0.000 0.875 353 D CB 0.490 41.366 40.800 0.127 0.000 1.192 353 D HN 0.325 nan 8.370 nan 0.000 0.450 354 K N 1.476 121.779 120.400 -0.161 0.000 2.355 354 K HA 0.175 4.491 4.320 -0.008 0.000 0.270 354 K C 0.203 176.649 176.600 -0.258 0.000 1.003 354 K CA -0.334 55.591 56.287 -0.604 0.000 0.957 354 K CB 0.767 32.899 32.500 -0.614 0.000 0.939 354 K HN 0.282 nan 8.250 nan 0.000 0.482 355 L N 2.617 123.679 121.223 -0.268 0.000 2.399 355 L HA 0.180 4.515 4.340 -0.008 0.000 0.266 355 L C 0.605 177.558 176.870 0.138 0.000 1.114 355 L CA -0.455 54.401 54.840 0.027 0.000 0.804 355 L CB 0.696 42.816 42.059 0.100 0.000 1.146 355 L HN 0.614 nan 8.230 nan 0.000 0.451 356 N N 1.985 120.778 118.700 0.156 0.000 2.518 356 N HA 0.174 4.909 4.740 -0.008 0.000 0.283 356 N C -0.513 175.098 175.510 0.168 0.000 1.119 356 N CA -0.736 52.378 53.050 0.106 0.000 0.983 356 N CB 1.469 39.977 38.487 0.036 0.000 1.139 356 N HN 0.353 nan 8.380 nan 0.000 0.465 357 K N 0.837 121.273 120.400 0.061 0.000 2.219 357 K HA 0.054 4.369 4.320 -0.008 0.000 0.258 357 K C 0.654 177.301 176.600 0.078 0.000 1.008 357 K CA -0.335 55.936 56.287 -0.027 0.000 0.928 357 K CB 1.131 33.574 32.500 -0.094 0.000 0.983 357 K HN 0.557 nan 8.250 nan 0.000 0.484 358 W N 0.000 121.290 121.300 -0.017 0.000 2.388 358 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 358 W CA 0.000 57.372 57.345 0.045 0.000 1.226 358 W CB 0.000 29.533 29.460 0.122 0.000 1.126 358 W HN 0.000 nan 8.180 nan 0.000 0.535