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 1p6o_1_B DATA FIRST_RESID 198 DATA SEQUENCE GSSMVTGGMA SKWDQKGMDI AYEEAALGYK EGGVPIGGCL INNKDGSVLG DATA SEQUENCE RGHNMRFQKG SATLHGEIST LENCGRLEGK VYKDTTLYTT LSPCDMCTGA DATA SEQUENCE IIMYGIPRCV VGENVNFKSK GEKYLQTRGH EVVVVDDERC KKIMKQFIDE DATA SEQUENCE RPQDWFEDIG E 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G C 0.000 174.921 174.900 0.036 0.000 0.946 198 G CA 0.000 45.132 45.100 0.054 0.000 0.502 199 S N -1.040 114.679 115.700 0.031 0.000 2.578 199 S HA 0.494 4.964 4.470 0.000 0.000 0.283 199 S C 1.786 176.397 174.600 0.018 0.000 1.195 199 S CA 0.641 58.854 58.200 0.022 0.000 1.050 199 S CB 1.301 64.512 63.200 0.020 0.000 1.012 199 S HN 1.723 nan 8.310 nan 0.000 0.511 200 S N 4.308 120.017 115.700 0.014 0.000 2.474 200 S HA -0.006 4.464 4.470 0.000 0.000 0.235 200 S C 1.332 175.939 174.600 0.010 0.000 0.997 200 S CA 0.695 58.902 58.200 0.011 0.000 0.949 200 S CB -0.401 62.805 63.200 0.009 0.000 0.766 200 S HN 0.787 nan 8.310 nan 0.000 0.517 201 M N 1.400 121.006 119.600 0.011 0.000 2.383 201 M HA 0.289 4.770 4.480 0.000 0.000 0.247 201 M C -0.120 176.185 176.300 0.010 0.000 1.117 201 M CA -0.156 55.150 55.300 0.009 0.000 0.995 201 M CB 0.578 33.182 32.600 0.007 0.000 1.480 201 M HN 0.090 nan 8.290 nan 0.000 0.485 202 V N 1.150 121.072 119.914 0.012 0.000 2.872 202 V HA 0.027 4.147 4.120 0.000 0.000 0.307 202 V C 0.503 176.604 176.094 0.013 0.000 1.072 202 V CA 0.793 63.102 62.300 0.014 0.000 1.148 202 V CB 1.185 33.019 31.823 0.018 0.000 0.954 202 V HN 0.318 nan 8.190 nan 0.000 0.490 203 T N 3.100 117.662 114.554 0.013 0.000 2.894 203 T HA 0.618 4.968 4.350 0.000 0.000 0.309 203 T C -0.078 174.631 174.700 0.014 0.000 1.208 203 T CA 0.082 62.189 62.100 0.012 0.000 1.016 203 T CB 1.425 70.298 68.868 0.009 0.000 1.192 203 T HN 1.028 nan 8.240 nan 0.000 0.491 204 G N 1.131 109.940 108.800 0.015 0.000 2.483 204 G HA2 0.505 4.465 3.960 0.000 0.000 0.248 204 G HA3 0.505 4.465 3.960 0.000 0.000 0.248 204 G C 0.609 175.519 174.900 0.016 0.000 1.248 204 G CA -0.010 45.100 45.100 0.017 0.000 0.838 204 G HN 0.941 nan 8.290 nan 0.000 0.566 205 G N 0.104 108.915 108.800 0.019 0.000 2.651 205 G HA2 0.421 4.381 3.960 0.000 0.000 0.260 205 G HA3 0.421 4.381 3.960 0.000 0.000 0.260 205 G C 0.413 175.324 174.900 0.018 0.000 1.216 205 G CA -0.780 44.331 45.100 0.018 0.000 0.913 205 G HN 0.613 nan 8.290 nan 0.000 0.535 206 M N 0.522 120.132 119.600 0.017 0.000 2.226 206 M HA 0.373 4.853 4.480 0.000 0.000 0.324 206 M C 0.945 177.259 176.300 0.024 0.000 1.112 206 M CA -0.320 54.990 55.300 0.016 0.000 1.176 206 M CB 1.025 33.632 32.600 0.011 0.000 1.430 206 M HN 0.573 nan 8.290 nan 0.000 0.462 207 A N 1.737 124.569 122.820 0.021 0.000 2.425 207 A HA 0.348 4.668 4.320 0.000 0.000 0.242 207 A C 0.014 177.611 177.584 0.023 0.000 1.077 207 A CA -0.194 51.861 52.037 0.030 0.000 0.781 207 A CB 0.354 19.364 19.000 0.017 0.000 1.020 207 A HN 0.754 nan 8.150 nan 0.000 0.494 208 S N -0.278 115.450 115.700 0.047 0.000 2.568 208 S HA 0.381 4.851 4.470 0.000 0.000 0.302 208 S C 1.058 175.620 174.600 -0.062 0.000 1.082 208 S CA -0.212 58.004 58.200 0.025 0.000 1.009 208 S CB 1.163 64.451 63.200 0.146 0.000 1.069 208 S HN 0.764 nan 8.310 nan 0.000 0.500 209 K N 1.620 121.857 120.400 -0.271 0.000 2.280 209 K HA -0.076 4.245 4.320 0.000 0.000 0.202 209 K C 0.548 176.864 176.600 -0.473 0.000 1.047 209 K CA 1.217 57.221 56.287 -0.471 0.000 0.942 209 K CB -0.252 31.789 32.500 -0.765 0.000 0.739 209 K HN 0.760 nan 8.250 nan 0.000 0.457 210 W N 1.691 123.031 121.300 0.067 0.000 3.290 210 W HA 0.131 4.791 4.660 0.000 0.000 0.287 210 W C 0.765 177.294 176.519 0.017 0.000 1.288 210 W CA -0.749 56.624 57.345 0.046 0.000 1.725 210 W CB 0.354 29.865 29.460 0.085 0.000 1.103 210 W HN 0.040 nan 8.180 nan 0.000 0.670 211 D N 0.294 120.831 120.400 0.229 0.000 2.144 211 D HA -0.203 4.437 4.640 0.000 0.000 0.200 211 D C 2.005 178.331 176.300 0.043 0.000 0.978 211 D CA 1.272 55.407 54.000 0.223 0.000 0.833 211 D CB -0.336 40.616 40.800 0.254 0.000 0.961 211 D HN 0.183 nan 8.370 nan 0.000 0.470 212 Q N 1.374 121.193 119.800 0.032 0.000 2.050 212 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 212 Q C 1.963 177.942 176.000 -0.034 0.000 0.980 212 Q CA 1.661 57.465 55.803 0.002 0.000 0.840 212 Q CB -0.084 28.658 28.738 0.006 0.000 0.898 212 Q HN 0.178 nan 8.270 nan 0.000 0.424 213 K N -1.137 119.254 120.400 -0.016 0.000 2.032 213 K HA -0.130 4.190 4.320 0.000 0.000 0.209 213 K C 1.933 178.417 176.600 -0.194 0.000 1.048 213 K CA 1.551 57.817 56.287 -0.036 0.000 0.927 213 K CB -0.677 31.870 32.500 0.079 0.000 0.712 213 K HN 0.357 nan 8.250 nan 0.000 0.441 214 G N 0.938 109.448 108.800 -0.485 0.000 2.404 214 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 214 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 214 G C 1.445 175.995 174.900 -0.584 0.000 1.174 214 G CA 0.601 45.062 45.100 -1.064 0.000 0.780 214 G HN 0.174 nan 8.290 nan 0.000 0.537 215 M N 0.943 120.353 119.600 -0.318 0.000 2.229 215 M HA 0.021 4.501 4.480 0.000 0.000 0.264 215 M C 1.880 178.200 176.300 0.033 0.000 1.063 215 M CA 0.839 56.138 55.300 -0.001 0.000 1.114 215 M CB -0.757 31.880 32.600 0.062 0.000 1.387 215 M HN 0.104 nan 8.290 nan 0.000 0.420 216 D N 0.463 120.860 120.400 -0.006 0.000 2.144 216 D HA -0.041 4.599 4.640 0.000 0.000 0.200 216 D C 2.115 178.453 176.300 0.063 0.000 0.978 216 D CA 1.041 55.074 54.000 0.055 0.000 0.833 216 D CB -0.106 40.710 40.800 0.027 0.000 0.961 216 D HN 0.342 nan 8.370 nan 0.000 0.470 217 I N 1.091 121.660 120.570 -0.002 0.000 2.179 217 I HA -0.243 3.927 4.170 0.000 0.000 0.242 217 I C 2.466 178.601 176.117 0.030 0.000 1.088 217 I CA 0.975 62.276 61.300 0.003 0.000 1.357 217 I CB -0.199 37.784 38.000 -0.029 0.000 1.051 217 I HN -0.080 nan 8.210 nan 0.000 0.409 218 A N 0.195 123.048 122.820 0.054 0.000 1.908 218 A HA -0.302 4.019 4.320 0.000 0.000 0.218 218 A C 2.317 179.948 177.584 0.079 0.000 1.181 218 A CA 1.733 53.825 52.037 0.093 0.000 0.627 218 A CB -1.138 17.953 19.000 0.152 0.000 0.818 218 A HN 0.558 nan 8.150 nan 0.000 0.445 219 Y N 0.344 120.648 120.300 0.007 0.000 2.181 219 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 219 Y C 2.385 178.272 175.900 -0.022 0.000 1.146 219 Y CA 2.236 60.328 58.100 -0.012 0.000 1.164 219 Y CB -0.186 38.264 38.460 -0.017 0.000 0.982 219 Y HN 0.513 nan 8.280 nan 0.000 0.515 220 E N -0.035 120.079 120.200 -0.143 0.000 2.118 220 E HA -0.239 4.111 4.350 0.000 0.000 0.195 220 E C 1.973 178.433 176.600 -0.233 0.000 0.992 220 E CA 1.492 57.767 56.400 -0.209 0.000 0.804 220 E CB -0.058 29.612 29.700 -0.050 0.000 0.741 220 E HN 0.492 nan 8.360 nan 0.000 0.458 221 E N 0.241 120.361 120.200 -0.134 0.000 2.077 221 E HA -0.186 4.165 4.350 0.000 0.000 0.193 221 E C 2.016 178.477 176.600 -0.232 0.000 0.989 221 E CA 1.054 57.398 56.400 -0.095 0.000 0.800 221 E CB -0.338 29.407 29.700 0.075 0.000 0.746 221 E HN 0.402 nan 8.360 nan 0.000 0.452 222 A N 1.455 124.140 122.820 -0.225 0.000 1.908 222 A HA -0.116 4.204 4.320 0.000 0.000 0.218 222 A C 2.406 179.790 177.584 -0.332 0.000 1.181 222 A CA 2.167 54.058 52.037 -0.244 0.000 0.627 222 A CB -0.536 18.342 19.000 -0.204 0.000 0.818 222 A HN 0.272 nan 8.150 nan 0.000 0.445 223 A N -0.737 121.780 122.820 -0.504 0.000 1.929 223 A HA 0.069 4.389 4.320 0.000 0.000 0.216 223 A C 2.102 179.558 177.584 -0.212 0.000 1.176 223 A CA 1.576 53.391 52.037 -0.371 0.000 0.628 223 A CB -0.526 18.164 19.000 -0.515 0.000 0.816 223 A HN 0.689 nan 8.150 nan 0.000 0.444 224 L N 0.247 121.292 121.223 -0.298 0.000 2.017 224 L HA 0.011 4.351 4.340 0.000 0.000 0.208 224 L C 2.356 178.997 176.870 -0.382 0.000 1.073 224 L CA 2.415 57.077 54.840 -0.297 0.000 0.745 224 L CB -1.204 40.655 42.059 -0.334 0.000 0.894 224 L HN 0.275 nan 8.230 nan 0.000 0.432 225 G N -1.655 106.754 108.800 -0.652 0.000 2.440 225 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 225 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 225 G C 1.655 176.507 174.900 -0.081 0.000 1.154 225 G CA 1.105 45.972 45.100 -0.388 0.000 0.767 225 G HN 0.565 nan 8.290 nan 0.000 0.552 226 Y N 1.300 121.483 120.300 -0.195 0.000 2.128 226 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 226 Y C 2.955 178.814 175.900 -0.067 0.000 1.154 226 Y CA 2.012 60.048 58.100 -0.107 0.000 1.149 226 Y CB 0.013 38.412 38.460 -0.101 0.000 0.976 226 Y HN 0.091 nan 8.280 nan 0.000 0.505 227 K N 0.116 120.482 120.400 -0.056 0.000 2.152 227 K HA -0.210 4.110 4.320 0.000 0.000 0.206 227 K C 1.575 178.112 176.600 -0.104 0.000 1.048 227 K CA 1.776 57.997 56.287 -0.109 0.000 0.933 227 K CB -0.192 32.273 32.500 -0.058 0.000 0.721 227 K HN 0.536 nan 8.250 nan 0.000 0.447 228 E N -0.581 119.576 120.200 -0.071 0.000 2.482 228 E HA -0.031 4.319 4.350 0.000 0.000 0.196 228 E C 0.813 177.403 176.600 -0.016 0.000 1.047 228 E CA 0.351 56.738 56.400 -0.021 0.000 0.869 228 E CB 0.260 29.980 29.700 0.035 0.000 0.836 228 E HN 0.508 nan 8.360 nan 0.000 0.520 229 G N 0.712 109.469 108.800 -0.072 0.000 2.157 229 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 229 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 229 G C 0.402 175.300 174.900 -0.002 0.000 0.982 229 G CA -0.240 44.817 45.100 -0.072 0.000 0.650 229 G HN 0.488 nan 8.290 nan 0.000 0.527 230 G N -1.126 107.709 108.800 0.059 0.000 2.557 230 G HA2 0.665 4.625 3.960 0.000 0.000 0.302 230 G HA3 0.665 4.625 3.960 0.000 0.000 0.302 230 G C 0.188 175.056 174.900 -0.054 0.000 1.311 230 G CA -0.051 45.136 45.100 0.144 0.000 1.030 230 G HN 0.916 nan 8.290 nan 0.000 0.509 231 V N 2.026 121.850 119.914 -0.150 0.000 2.521 231 V HA 0.198 4.318 4.120 0.000 0.000 0.286 231 V C -1.576 174.299 176.094 -0.366 0.000 1.034 231 V CA -0.821 61.061 62.300 -0.698 0.000 1.045 231 V CB 1.232 32.854 31.823 -0.334 0.000 0.974 231 V HN 0.577 nan 8.190 nan 0.000 0.480 232 P HA 0.397 nan 4.420 nan 0.000 0.238 232 P C -0.668 176.532 177.300 -0.166 0.000 1.794 232 P CA 0.146 63.130 63.100 -0.193 0.000 1.088 232 P CB -0.026 31.542 31.700 -0.220 0.000 1.923 233 I N 1.300 121.810 120.570 -0.100 0.000 2.478 233 I HA 0.566 4.736 4.170 0.000 0.000 0.287 233 I C 0.478 176.613 176.117 0.030 0.000 1.042 233 I CA -0.591 60.684 61.300 -0.042 0.000 1.067 233 I CB 2.588 40.553 38.000 -0.058 0.000 1.233 233 I HN 0.131 nan 8.210 nan 0.000 0.431 234 G N 3.147 111.974 108.800 0.045 0.000 2.569 234 G HA2 0.864 4.825 3.960 0.000 0.000 0.300 234 G HA3 0.864 4.825 3.960 0.000 0.000 0.300 234 G C -1.028 173.933 174.900 0.102 0.000 1.269 234 G CA -0.897 44.252 45.100 0.083 0.000 0.959 234 G HN 0.813 nan 8.290 nan 0.000 0.478 235 G N -1.881 106.987 108.800 0.113 0.000 2.684 235 G HA2 0.731 4.691 3.960 0.000 0.000 0.290 235 G HA3 0.731 4.691 3.960 0.000 0.000 0.290 235 G C -0.841 174.136 174.900 0.129 0.000 1.425 235 G CA 0.086 45.266 45.100 0.133 0.000 0.822 235 G HN 1.810 nan 8.290 nan 0.000 0.482 236 C N -1.054 118.349 119.300 0.172 0.000 3.285 236 C HA 0.847 5.308 4.460 0.000 0.000 0.325 236 C C -1.420 173.693 174.990 0.206 0.000 1.304 236 C CA -1.082 58.023 59.018 0.145 0.000 1.319 236 C CB 0.817 28.613 27.740 0.094 0.000 1.640 236 C HN 0.979 nan 8.230 nan 0.000 0.477 237 L N 1.987 123.292 121.223 0.138 0.000 2.325 237 L HA 0.836 5.176 4.340 0.000 0.000 0.281 237 L C -0.776 176.150 176.870 0.093 0.000 1.004 237 L CA -0.688 54.228 54.840 0.127 0.000 0.823 237 L CB 0.982 43.086 42.059 0.074 0.000 1.236 237 L HN 0.807 nan 8.230 nan 0.000 0.415 238 I N 4.134 124.785 120.570 0.136 0.000 2.545 238 I HA 0.349 4.519 4.170 0.000 0.000 0.292 238 I C -0.416 175.699 176.117 -0.003 0.000 1.040 238 I CA -0.906 60.421 61.300 0.044 0.000 1.068 238 I CB 2.005 40.077 38.000 0.118 0.000 1.251 238 I HN 0.586 nan 8.210 nan 0.000 0.424 239 N N 4.875 123.509 118.700 -0.111 0.000 2.452 239 N HA 0.063 4.804 4.740 0.000 0.000 0.266 239 N C 0.500 175.945 175.510 -0.107 0.000 1.175 239 N CA 0.275 53.265 53.050 -0.099 0.000 0.945 239 N CB 0.666 39.074 38.487 -0.131 0.000 1.063 239 N HN 0.465 nan 8.380 nan 0.000 0.472 240 N N 3.521 122.246 118.700 0.042 0.000 2.381 240 N HA -0.081 4.659 4.740 0.000 0.000 0.182 240 N C 0.879 176.561 175.510 0.286 0.000 1.025 240 N CA 0.903 54.074 53.050 0.201 0.000 0.888 240 N CB 0.226 38.826 38.487 0.188 0.000 0.965 240 N HN 0.625 nan 8.380 nan 0.000 0.438 241 K N 0.384 120.870 120.400 0.142 0.000 2.031 241 K HA -0.078 4.242 4.320 0.000 0.000 0.205 241 K C 0.661 177.393 176.600 0.220 0.000 1.049 241 K CA 1.447 57.836 56.287 0.170 0.000 0.939 241 K CB 0.102 32.648 32.500 0.077 0.000 0.717 241 K HN 0.269 nan 8.250 nan 0.000 0.438 242 D N -2.103 118.300 120.400 0.004 0.000 2.520 242 D HA 0.087 4.727 4.640 0.000 0.000 0.223 242 D C 0.913 176.827 176.300 -0.642 0.000 1.186 242 D CA 0.476 54.434 54.000 -0.070 0.000 0.821 242 D CB 0.627 41.386 40.800 -0.069 0.000 1.072 242 D HN 0.221 nan 8.370 nan 0.000 0.518 243 G N 0.871 108.860 108.800 -1.352 0.000 2.162 243 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 243 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 243 G C 0.406 174.767 174.900 -0.897 0.000 0.976 243 G CA 0.528 44.340 45.100 -2.146 0.000 0.655 243 G HN 0.850 nan 8.290 nan 0.000 0.533 244 S N -0.826 114.556 115.700 -0.530 0.000 2.576 244 S HA 0.580 5.050 4.470 0.000 0.000 0.276 244 S C 0.272 174.736 174.600 -0.226 0.000 1.339 244 S CA -0.256 57.763 58.200 -0.302 0.000 1.039 244 S CB 2.440 65.519 63.200 -0.202 0.000 0.902 244 S HN 0.970 nan 8.310 nan 0.000 0.516 245 V N 3.999 123.818 119.914 -0.158 0.000 2.385 245 V HA 0.170 4.291 4.120 0.000 0.000 0.269 245 V C 0.755 176.800 176.094 -0.081 0.000 1.043 245 V CA -0.488 61.752 62.300 -0.100 0.000 0.906 245 V CB 0.530 32.307 31.823 -0.076 0.000 0.995 245 V HN 0.851 nan 8.190 nan 0.000 0.467 246 L N 4.242 125.422 121.223 -0.071 0.000 2.179 246 L HA 0.420 4.761 4.340 0.000 0.000 0.208 246 L C 1.178 178.016 176.870 -0.054 0.000 1.096 246 L CA 1.477 56.269 54.840 -0.079 0.000 0.779 246 L CB -0.575 41.422 42.059 -0.103 0.000 0.922 246 L HN 0.864 nan 8.230 nan 0.000 0.443 247 G N -0.839 107.945 108.800 -0.026 0.000 2.368 247 G HA2 0.549 4.510 3.960 0.000 0.000 0.293 247 G HA3 0.549 4.510 3.960 0.000 0.000 0.293 247 G C -1.628 173.280 174.900 0.014 0.000 1.467 247 G CA -0.858 44.235 45.100 -0.011 0.000 0.804 247 G HN 0.106 nan 8.290 nan 0.000 0.535 248 R N -0.669 119.841 120.500 0.018 0.000 2.739 248 R HA 0.892 5.232 4.340 0.000 0.000 0.271 248 R C -0.290 176.031 176.300 0.035 0.000 1.010 248 R CA -0.567 55.556 56.100 0.039 0.000 0.897 248 R CB 1.870 32.193 30.300 0.038 0.000 1.236 248 R HN 1.913 nan 8.270 nan 0.000 0.466 249 G N 0.767 109.600 108.800 0.056 0.000 2.495 249 G HA2 0.499 4.460 3.960 0.000 0.000 0.294 249 G HA3 0.499 4.460 3.960 0.000 0.000 0.294 249 G C -1.720 173.229 174.900 0.080 0.000 1.397 249 G CA -0.709 44.397 45.100 0.010 0.000 0.790 249 G HN 0.929 nan 8.290 nan 0.000 0.486 250 H N -0.930 118.150 119.070 0.015 0.000 2.990 250 H HA 0.518 5.074 4.556 0.000 0.000 0.343 250 H C -0.834 174.505 175.328 0.018 0.000 1.270 250 H CA -0.953 55.099 56.048 0.007 0.000 1.118 250 H CB 1.278 31.031 29.762 -0.014 0.000 1.861 250 H HN 0.522 nan 8.280 nan 0.000 0.544 251 N N 0.800 119.585 118.700 0.142 0.000 2.454 251 N HA -0.049 4.691 4.740 0.000 0.000 0.260 251 N C 0.150 175.718 175.510 0.097 0.000 1.218 251 N CA 0.118 53.220 53.050 0.086 0.000 0.904 251 N CB 0.442 38.957 38.487 0.046 0.000 1.065 251 N HN 0.505 nan 8.380 nan 0.000 0.462 252 M N 3.390 123.015 119.600 0.042 0.000 2.589 252 M HA 0.087 4.567 4.480 0.000 0.000 0.344 252 M C 1.500 177.808 176.300 0.014 0.000 1.168 252 M CA -0.206 55.111 55.300 0.029 0.000 0.956 252 M CB -0.536 32.040 32.600 -0.040 0.000 1.370 252 M HN 0.625 nan 8.290 nan 0.000 0.518 253 R N 0.587 121.085 120.500 -0.003 0.000 2.094 253 R HA -0.165 4.175 4.340 0.000 0.000 0.239 253 R C 1.397 177.505 176.300 -0.321 0.000 1.137 253 R CA 2.190 58.180 56.100 -0.184 0.000 0.943 253 R CB -0.101 30.029 30.300 -0.283 0.000 0.850 253 R HN 0.180 nan 8.270 nan 0.000 0.433 254 F N 0.462 120.452 119.950 0.067 0.000 2.234 254 F HA -0.014 4.513 4.527 0.000 0.000 0.296 254 F C 2.558 178.388 175.800 0.050 0.000 1.089 254 F CA 0.860 58.901 58.000 0.067 0.000 1.343 254 F CB -0.253 38.802 39.000 0.090 0.000 1.040 254 F HN 0.064 nan 8.300 nan 0.000 0.498 255 Q N 0.392 120.300 119.800 0.179 0.000 2.124 255 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 255 Q C 1.398 177.433 176.000 0.057 0.000 0.977 255 Q CA 1.512 57.384 55.803 0.115 0.000 0.850 255 Q CB -0.163 28.640 28.738 0.109 0.000 0.901 255 Q HN 0.297 nan 8.270 nan 0.000 0.429 256 K N -1.560 118.853 120.400 0.022 0.000 2.413 256 K HA 0.273 4.593 4.320 0.000 0.000 0.204 256 K C 0.098 176.682 176.600 -0.027 0.000 1.041 256 K CA 0.354 56.639 56.287 -0.003 0.000 1.082 256 K CB 1.266 33.758 32.500 -0.013 0.000 0.871 256 K HN 0.224 nan 8.250 nan 0.000 0.535 257 G N 2.309 111.078 108.800 -0.052 0.000 2.295 257 G HA2 -0.263 3.698 3.960 0.000 0.000 0.287 257 G HA3 -0.263 3.698 3.960 0.000 0.000 0.287 257 G C -0.249 174.594 174.900 -0.094 0.000 1.055 257 G CA 0.696 45.746 45.100 -0.083 0.000 0.922 257 G HN 0.262 nan 8.290 nan 0.000 0.503 258 S N -0.675 114.959 115.700 -0.110 0.000 2.433 258 S HA 0.731 5.201 4.470 0.000 0.000 0.310 258 S C 1.189 175.730 174.600 -0.097 0.000 1.097 258 S CA 0.560 58.710 58.200 -0.084 0.000 1.103 258 S CB 1.347 64.514 63.200 -0.056 0.000 0.992 258 S HN 1.507 nan 8.310 nan 0.000 0.469 259 A N 3.420 126.187 122.820 -0.088 0.000 2.218 259 A HA 0.158 4.478 4.320 0.000 0.000 0.209 259 A C 1.772 179.283 177.584 -0.121 0.000 1.168 259 A CA 1.080 53.059 52.037 -0.097 0.000 0.804 259 A CB -0.444 18.505 19.000 -0.085 0.000 0.834 259 A HN 0.947 nan 8.150 nan 0.000 0.482 260 T N -3.936 110.557 114.554 -0.102 0.000 2.958 260 T HA 0.314 4.664 4.350 0.000 0.000 0.256 260 T C 0.576 175.224 174.700 -0.086 0.000 0.983 260 T CA -0.114 61.909 62.100 -0.129 0.000 0.924 260 T CB -0.352 68.462 68.868 -0.091 0.000 1.136 260 T HN 0.114 nan 8.240 nan 0.000 0.506 261 L N 3.027 124.236 121.223 -0.023 0.000 2.437 261 L HA 0.328 4.669 4.340 0.000 0.000 0.243 261 L C 0.521 177.464 176.870 0.121 0.000 1.346 261 L CA -0.492 54.362 54.840 0.024 0.000 1.233 261 L CB -0.710 41.346 42.059 -0.005 0.000 1.436 261 L HN 0.391 nan 8.230 nan 0.000 0.416 262 H N -0.100 118.961 119.070 -0.015 0.000 2.801 262 H HA -0.031 4.525 4.556 0.000 0.000 0.377 262 H C 1.277 176.614 175.328 0.016 0.000 1.304 262 H CA 0.013 56.062 56.048 0.002 0.000 1.451 262 H CB 1.174 30.939 29.762 0.006 0.000 1.474 262 H HN 0.535 nan 8.280 nan 0.000 0.620 263 G N 1.237 110.105 108.800 0.112 0.000 2.469 263 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 263 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 263 G C 1.289 176.246 174.900 0.096 0.000 1.150 263 G CA 1.115 46.267 45.100 0.087 0.000 0.763 263 G HN 0.603 nan 8.290 nan 0.000 0.561 264 E N 0.121 120.393 120.200 0.121 0.000 2.107 264 E HA -0.005 4.345 4.350 0.000 0.000 0.191 264 E C 2.533 179.192 176.600 0.099 0.000 0.982 264 E CA 0.435 56.903 56.400 0.112 0.000 0.809 264 E CB -0.081 29.693 29.700 0.123 0.000 0.756 264 E HN 0.337 nan 8.360 nan 0.000 0.459 265 I N 0.464 121.096 120.570 0.103 0.000 2.252 265 I HA -0.181 3.989 4.170 0.000 0.000 0.245 265 I C 2.338 178.486 176.117 0.052 0.000 1.102 265 I CA 1.128 62.472 61.300 0.074 0.000 1.385 265 I CB -1.267 36.763 38.000 0.049 0.000 1.064 265 I HN 0.095 nan 8.210 nan 0.000 0.414 266 S N 0.316 116.040 115.700 0.040 0.000 2.382 266 S HA -0.169 4.301 4.470 0.000 0.000 0.228 266 S C 2.104 176.705 174.600 0.003 0.000 1.027 266 S CA 2.115 60.314 58.200 -0.002 0.000 0.991 266 S CB -0.221 62.951 63.200 -0.046 0.000 0.823 266 S HN 0.472 nan 8.310 nan 0.000 0.469 267 T N 2.819 117.391 114.554 0.030 0.000 2.652 267 T HA -0.049 4.301 4.350 0.000 0.000 0.267 267 T C 1.715 176.439 174.700 0.039 0.000 1.039 267 T CA 1.658 63.782 62.100 0.040 0.000 1.153 267 T CB -0.467 68.442 68.868 0.069 0.000 0.863 267 T HN 0.337 nan 8.240 nan 0.000 0.428 268 L N 0.496 121.752 121.223 0.055 0.000 2.083 268 L HA -0.088 4.252 4.340 0.000 0.000 0.209 268 L C 2.764 179.658 176.870 0.040 0.000 1.083 268 L CA 1.227 56.100 54.840 0.055 0.000 0.752 268 L CB -0.464 41.642 42.059 0.078 0.000 0.899 268 L HN 0.232 nan 8.230 nan 0.000 0.433 269 E N 0.651 120.873 120.200 0.037 0.000 2.077 269 E HA -0.210 4.140 4.350 0.000 0.000 0.193 269 E C 1.857 178.462 176.600 0.008 0.000 0.989 269 E CA 1.310 57.725 56.400 0.025 0.000 0.800 269 E CB 0.005 29.713 29.700 0.014 0.000 0.746 269 E HN 0.323 nan 8.360 nan 0.000 0.452 270 N N -0.688 118.011 118.700 -0.001 0.000 2.459 270 N HA -0.093 4.647 4.740 0.000 0.000 0.181 270 N C 1.258 176.760 175.510 -0.014 0.000 1.046 270 N CA 0.855 53.899 53.050 -0.011 0.000 0.904 270 N CB -0.391 38.087 38.487 -0.015 0.000 0.964 270 N HN 0.268 nan 8.380 nan 0.000 0.444 271 C N -0.021 119.271 119.300 -0.014 0.000 2.456 271 C HA 0.271 4.731 4.460 0.000 0.000 0.279 271 C C 1.508 176.469 174.990 -0.048 0.000 1.427 271 C CA 0.424 59.419 59.018 -0.039 0.000 1.778 271 C CB -1.511 26.199 27.740 -0.050 0.000 1.842 271 C HN 0.608 nan 8.230 nan 0.000 0.531 272 G N 0.131 108.919 108.800 -0.021 0.000 2.782 272 G HA2 -0.184 3.777 3.960 0.000 0.000 0.228 272 G HA3 -0.184 3.777 3.960 0.000 0.000 0.228 272 G C -0.543 174.355 174.900 -0.003 0.000 1.372 272 G CA -0.854 44.239 45.100 -0.012 0.000 0.862 272 G HN 0.527 nan 8.290 nan 0.000 0.547 273 R N -0.748 119.760 120.500 0.013 0.000 2.522 273 R HA 0.419 4.759 4.340 0.000 0.000 0.284 273 R C 0.201 176.498 176.300 -0.005 0.000 1.032 273 R CA 0.372 56.493 56.100 0.036 0.000 1.049 273 R CB 0.044 30.367 30.300 0.039 0.000 0.956 273 R HN 0.445 nan 8.270 nan 0.000 0.422 274 L N 1.744 122.973 121.223 0.011 0.000 2.409 274 L HA 0.295 4.635 4.340 0.000 0.000 0.262 274 L C 0.064 176.950 176.870 0.026 0.000 0.992 274 L CA -1.068 53.721 54.840 -0.084 0.000 0.817 274 L CB 2.221 44.048 42.059 -0.387 0.000 1.350 274 L HN 0.461 nan 8.230 nan 0.000 0.411 275 E N 1.020 121.215 120.200 -0.008 0.000 2.442 275 E HA -0.043 4.308 4.350 0.000 0.000 0.262 275 E C 0.909 177.583 176.600 0.123 0.000 1.004 275 E CA 0.740 57.171 56.400 0.052 0.000 0.928 275 E CB 1.295 31.003 29.700 0.013 0.000 0.937 275 E HN 0.843 nan 8.360 nan 0.000 0.446 276 G N 4.196 113.122 108.800 0.210 0.000 2.469 276 G HA2 -0.355 3.606 3.960 0.000 0.000 0.220 276 G HA3 -0.355 3.606 3.960 0.000 0.000 0.220 276 G C 1.365 176.422 174.900 0.262 0.000 1.136 276 G CA 1.499 46.792 45.100 0.322 0.000 0.759 276 G HN 0.600 nan 8.290 nan 0.000 0.562 277 K N 0.179 120.655 120.400 0.126 0.000 2.211 277 K HA 0.026 4.346 4.320 0.000 0.000 0.204 277 K C 2.086 178.709 176.600 0.038 0.000 1.047 277 K CA 1.309 57.642 56.287 0.077 0.000 0.935 277 K CB -0.464 32.059 32.500 0.038 0.000 0.728 277 K HN 0.195 nan 8.250 nan 0.000 0.452 278 V N 0.945 120.834 119.914 -0.041 0.000 2.594 278 V HA -0.215 3.905 4.120 0.000 0.000 0.253 278 V C 1.581 177.564 176.094 -0.185 0.000 1.069 278 V CA 1.423 63.620 62.300 -0.173 0.000 1.082 278 V CB -0.804 30.821 31.823 -0.329 0.000 0.680 278 V HN 0.296 nan 8.190 nan 0.000 0.469 279 Y N -0.246 120.045 120.300 -0.014 0.000 2.516 279 Y HA 0.037 4.587 4.550 0.000 0.000 0.291 279 Y C 2.216 178.128 175.900 0.021 0.000 1.131 279 Y CA 0.475 58.571 58.100 -0.007 0.000 1.281 279 Y CB -0.097 38.371 38.460 0.014 0.000 1.013 279 Y HN 0.101 nan 8.280 nan 0.000 0.554 280 K N -0.116 120.375 120.400 0.151 0.000 2.525 280 K HA -0.044 4.276 4.320 0.000 0.000 0.192 280 K C -0.075 176.564 176.600 0.065 0.000 1.029 280 K CA 0.675 57.026 56.287 0.107 0.000 1.029 280 K CB 0.105 32.654 32.500 0.082 0.000 0.814 280 K HN 0.195 nan 8.250 nan 0.000 0.503 281 D N 1.105 121.539 120.400 0.057 0.000 2.879 281 D HA 0.035 4.675 4.640 0.000 0.000 0.351 281 D C -0.886 175.445 176.300 0.052 0.000 1.239 281 D CA -0.143 53.887 54.000 0.049 0.000 0.771 281 D CB 0.362 41.186 40.800 0.041 0.000 1.176 281 D HN 0.053 nan 8.370 nan 0.000 0.496 282 T N -2.700 111.893 114.554 0.064 0.000 2.926 282 T HA 0.758 5.108 4.350 0.000 0.000 0.289 282 T C -0.016 174.719 174.700 0.058 0.000 1.054 282 T CA -0.607 61.530 62.100 0.062 0.000 1.015 282 T CB 2.014 70.921 68.868 0.066 0.000 1.167 282 T HN -0.109 nan 8.240 nan 0.000 0.526 283 T N 2.646 117.224 114.554 0.040 0.000 2.824 283 T HA 0.486 4.836 4.350 0.000 0.000 0.282 283 T C -0.868 173.768 174.700 -0.107 0.000 0.993 283 T CA -0.782 61.265 62.100 -0.089 0.000 0.967 283 T CB 1.160 69.877 68.868 -0.251 0.000 0.960 283 T HN 0.642 nan 8.240 nan 0.000 0.441 284 L N 4.879 126.032 121.223 -0.116 0.000 2.260 284 L HA 0.452 4.792 4.340 0.000 0.000 0.289 284 L C -1.221 175.540 176.870 -0.183 0.000 1.057 284 L CA -0.509 54.305 54.840 -0.043 0.000 0.811 284 L CB 0.025 42.102 42.059 0.030 0.000 1.184 284 L HN 0.703 nan 8.230 nan 0.000 0.429 285 Y N 3.357 123.704 120.300 0.080 0.000 2.336 285 Y HA 0.344 4.894 4.550 0.001 0.000 0.335 285 Y C 0.845 176.793 175.900 0.080 0.000 1.046 285 Y CA -0.039 58.110 58.100 0.081 0.000 1.198 285 Y CB 1.498 40.006 38.460 0.080 0.000 1.182 285 Y HN 0.544 nan 8.280 nan 0.000 0.502 286 T N 0.815 115.481 114.554 0.187 0.000 2.921 286 T HA 0.195 4.545 4.350 0.000 0.000 0.297 286 T C 0.874 175.662 174.700 0.148 0.000 1.013 286 T CA -0.272 61.919 62.100 0.151 0.000 0.990 286 T CB 0.886 69.826 68.868 0.121 0.000 1.023 286 T HN 0.781 nan 8.240 nan 0.000 0.447 287 T N 2.915 117.548 114.554 0.131 0.000 2.962 287 T HA 0.124 4.474 4.350 0.000 0.000 0.270 287 T C 0.596 175.357 174.700 0.101 0.000 1.088 287 T CA 0.466 62.638 62.100 0.122 0.000 1.127 287 T CB -0.140 68.797 68.868 0.116 0.000 0.883 287 T HN 0.335 nan 8.240 nan 0.000 0.493 288 L N 0.929 122.215 121.223 0.106 0.000 2.381 288 L HA 0.642 4.982 4.340 0.000 0.000 0.268 288 L C -0.018 176.967 176.870 0.191 0.000 0.997 288 L CA -0.775 54.148 54.840 0.138 0.000 0.818 288 L CB 2.169 44.299 42.059 0.118 0.000 1.310 288 L HN 0.070 nan 8.230 nan 0.000 0.416 289 S N 5.061 120.900 115.700 0.230 0.000 2.563 289 S HA 0.222 4.692 4.470 0.000 0.000 0.294 289 S C -2.305 172.495 174.600 0.333 0.000 1.279 289 S CA -0.688 57.645 58.200 0.223 0.000 1.069 289 S CB 0.119 63.414 63.200 0.158 0.000 0.828 289 S HN 0.478 nan 8.310 nan 0.000 0.497 290 P HA 0.205 nan 4.420 nan 0.000 0.279 290 P C 0.369 177.898 177.300 0.382 0.000 1.239 290 P CA -0.688 62.578 63.100 0.276 0.000 0.789 290 P CB 0.052 31.852 31.700 0.167 0.000 0.933 291 C N 1.912 121.488 119.300 0.460 0.000 2.713 291 C HA 0.201 4.661 4.460 0.000 0.000 0.330 291 C C 1.820 176.957 174.990 0.245 0.000 1.416 291 C CA -0.209 59.087 59.018 0.463 0.000 2.351 291 C CB -0.668 27.317 27.740 0.408 0.000 2.388 291 C HN 0.554 nan 8.230 nan 0.000 0.729 292 D N -0.289 120.218 120.400 0.178 0.000 2.218 292 D HA -0.160 4.480 4.640 0.000 0.000 0.204 292 D C 1.891 178.230 176.300 0.065 0.000 0.976 292 D CA 1.784 55.837 54.000 0.088 0.000 0.853 292 D CB -0.237 40.582 40.800 0.032 0.000 0.939 292 D HN 0.774 nan 8.370 nan 0.000 0.481 293 M N 0.167 119.800 119.600 0.054 0.000 2.099 293 M HA -0.152 4.328 4.480 0.000 0.000 0.262 293 M C 2.188 178.507 176.300 0.032 0.000 1.067 293 M CA 1.444 56.747 55.300 0.005 0.000 1.124 293 M CB 0.002 32.554 32.600 -0.080 0.000 1.353 293 M HN 0.008 nan 8.290 nan 0.000 0.410 294 C N 0.289 119.641 119.300 0.087 0.000 2.440 294 C HA -0.084 4.376 4.460 0.000 0.000 0.278 294 C C 2.624 177.657 174.990 0.073 0.000 1.295 294 C CA 1.413 60.491 59.018 0.100 0.000 1.738 294 C CB -1.300 26.542 27.740 0.170 0.000 1.987 294 C HN 0.623 nan 8.230 nan 0.000 0.492 295 T N 0.811 115.414 114.554 0.082 0.000 2.665 295 T HA -0.120 4.230 4.350 0.000 0.000 0.268 295 T C 2.003 176.711 174.700 0.015 0.000 1.035 295 T CA 2.031 64.159 62.100 0.047 0.000 1.151 295 T CB -0.692 68.237 68.868 0.102 0.000 0.862 295 T HN 0.696 nan 8.240 nan 0.000 0.438 296 G N 0.879 109.704 108.800 0.042 0.000 2.422 296 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 296 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 296 G C 1.815 176.699 174.900 -0.026 0.000 1.146 296 G CA 0.970 46.083 45.100 0.021 0.000 0.769 296 G HN 0.596 nan 8.290 nan 0.000 0.547 297 A N 0.832 123.645 122.820 -0.012 0.000 1.902 297 A HA 0.033 4.354 4.320 0.000 0.000 0.217 297 A C 2.394 179.990 177.584 0.021 0.000 1.181 297 A CA 1.315 53.351 52.037 -0.002 0.000 0.623 297 A CB -0.372 18.662 19.000 0.057 0.000 0.818 297 A HN 0.373 nan 8.150 nan 0.000 0.443 298 I N -0.313 120.260 120.570 0.005 0.000 2.208 298 I HA -0.288 3.882 4.170 0.000 0.000 0.245 298 I C 2.315 178.401 176.117 -0.052 0.000 1.097 298 I CA 1.462 62.753 61.300 -0.015 0.000 1.363 298 I CB -0.325 37.627 38.000 -0.079 0.000 1.051 298 I HN 0.319 nan 8.210 nan 0.000 0.413 299 I N -0.299 120.177 120.570 -0.157 0.000 2.202 299 I HA -0.308 3.862 4.170 0.000 0.000 0.242 299 I C 2.636 178.751 176.117 -0.003 0.000 1.091 299 I CA 1.141 62.382 61.300 -0.099 0.000 1.368 299 I CB -0.360 37.566 38.000 -0.124 0.000 1.058 299 I HN 0.326 nan 8.210 nan 0.000 0.410 300 M N 0.259 119.804 119.600 -0.091 0.000 2.108 300 M HA -0.259 4.221 4.480 0.000 0.000 0.261 300 M C 2.080 178.233 176.300 -0.244 0.000 1.066 300 M CA 2.212 57.395 55.300 -0.196 0.000 1.107 300 M CB -0.547 31.855 32.600 -0.329 0.000 1.356 300 M HN 0.181 nan 8.290 nan 0.000 0.406 301 Y N 0.295 120.492 120.300 -0.172 0.000 2.546 301 Y HA 0.218 4.769 4.550 0.000 0.000 0.287 301 Y C 1.610 177.429 175.900 -0.135 0.000 1.158 301 Y CA 0.618 58.519 58.100 -0.331 0.000 1.307 301 Y CB -0.650 37.354 38.460 -0.760 0.000 1.036 301 Y HN 0.557 nan 8.280 nan 0.000 0.532 302 G N 0.936 109.818 108.800 0.137 0.000 2.198 302 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 302 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 302 G C 0.112 175.126 174.900 0.191 0.000 1.025 302 G CA 0.080 45.278 45.100 0.163 0.000 0.769 302 G HN 0.344 nan 8.290 nan 0.000 0.507 303 I N 1.606 122.321 120.570 0.241 0.000 2.578 303 I HA 0.109 4.279 4.170 0.000 0.000 0.286 303 I C -0.297 175.974 176.117 0.257 0.000 1.126 303 I CA -1.498 59.934 61.300 0.219 0.000 1.380 303 I CB 1.022 39.132 38.000 0.183 0.000 1.408 303 I HN -0.004 nan 8.210 nan 0.000 0.532 304 P HA -0.020 nan 4.420 nan 0.000 0.245 304 P C 0.201 177.558 177.300 0.095 0.000 1.206 304 P CA 0.549 63.670 63.100 0.035 0.000 0.781 304 P CB 0.406 32.091 31.700 -0.025 0.000 0.994 305 R N -0.729 119.832 120.500 0.103 0.000 2.604 305 R HA 0.551 4.891 4.340 0.000 0.000 0.281 305 R C -2.055 174.239 176.300 -0.010 0.000 1.020 305 R CA -0.572 55.553 56.100 0.042 0.000 0.899 305 R CB 1.680 31.985 30.300 0.008 0.000 1.205 305 R HN -0.084 nan 8.270 nan 0.000 0.450 306 C N 4.942 124.225 119.300 -0.028 0.000 2.397 306 C HA 0.648 5.108 4.460 0.000 0.000 0.325 306 C C -1.046 173.890 174.990 -0.091 0.000 1.201 306 C CA -0.345 58.631 59.018 -0.071 0.000 1.377 306 C CB 1.019 28.751 27.740 -0.015 0.000 2.038 306 C HN 0.597 nan 8.230 nan 0.000 0.457 307 V N 6.941 126.743 119.914 -0.187 0.000 2.370 307 V HA 0.492 4.612 4.120 0.000 0.000 0.283 307 V C -0.100 176.012 176.094 0.031 0.000 1.023 307 V CA -0.339 61.909 62.300 -0.086 0.000 0.857 307 V CB 1.609 33.352 31.823 -0.134 0.000 0.985 307 V HN 0.718 nan 8.190 nan 0.000 0.443 308 V N 4.476 124.430 119.914 0.066 0.000 2.398 308 V HA 0.427 4.547 4.120 0.000 0.000 0.286 308 V C 1.344 177.497 176.094 0.099 0.000 1.026 308 V CA 0.379 62.732 62.300 0.088 0.000 0.868 308 V CB 1.334 33.202 31.823 0.074 0.000 0.982 308 V HN 0.937 nan 8.190 nan 0.000 0.443 309 G N 4.524 113.391 108.800 0.111 0.000 2.459 309 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 309 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 309 G C 0.331 175.269 174.900 0.064 0.000 1.183 309 G CA 1.366 46.521 45.100 0.092 0.000 0.776 309 G HN 0.859 nan 8.290 nan 0.000 0.552 310 E N -1.687 118.555 120.200 0.069 0.000 2.401 310 E HA 0.405 4.755 4.350 0.000 0.000 0.280 310 E C -0.990 175.657 176.600 0.077 0.000 1.039 310 E CA -0.900 55.533 56.400 0.055 0.000 0.814 310 E CB 0.616 30.336 29.700 0.033 0.000 1.275 310 E HN 0.104 nan 8.360 nan 0.000 0.448 311 N N 0.808 119.546 118.700 0.063 0.000 2.377 311 N HA 0.139 4.880 4.740 0.000 0.000 0.259 311 N C -0.277 175.265 175.510 0.052 0.000 1.332 311 N CA -0.227 52.863 53.050 0.068 0.000 0.877 311 N CB 0.541 39.052 38.487 0.040 0.000 1.299 311 N HN 0.255 nan 8.380 nan 0.000 0.501 312 V N 0.644 120.589 119.914 0.052 0.000 2.500 312 V HA 0.006 4.126 4.120 0.000 0.000 0.243 312 V C 1.548 177.679 176.094 0.063 0.000 1.039 312 V CA 1.439 63.763 62.300 0.041 0.000 1.053 312 V CB -0.627 31.209 31.823 0.022 0.000 0.695 312 V HN 0.341 nan 8.190 nan 0.000 0.463 313 N N -1.197 117.545 118.700 0.070 0.000 2.409 313 N HA 0.081 4.821 4.740 0.000 0.000 0.179 313 N C -0.105 175.557 175.510 0.253 0.000 1.032 313 N CA 0.634 53.728 53.050 0.073 0.000 0.898 313 N CB 0.353 38.807 38.487 -0.055 0.000 0.971 313 N HN 0.480 nan 8.380 nan 0.000 0.441 314 F N 0.054 120.070 119.950 0.109 0.000 2.672 314 F HA 0.388 4.915 4.527 0.000 0.000 0.311 314 F C -1.810 174.081 175.800 0.153 0.000 1.113 314 F CA -0.997 57.133 58.000 0.217 0.000 0.996 314 F CB 1.350 40.578 39.000 0.379 0.000 1.286 314 F HN -0.415 nan 8.300 nan 0.000 0.441 315 K N 3.925 123.883 120.400 -0.737 0.000 2.561 315 K HA 0.553 4.873 4.320 0.000 0.000 0.254 315 K C -1.456 174.677 176.600 -0.780 0.000 0.942 315 K CA -0.497 55.439 56.287 -0.584 0.000 0.818 315 K CB 1.949 34.322 32.500 -0.211 0.000 1.306 315 K HN 0.782 nan 8.250 nan 0.000 0.435 316 S N 2.102 117.465 115.700 -0.562 0.000 2.768 316 S HA 0.367 4.837 4.470 0.000 0.000 0.300 316 S C 0.741 175.270 174.600 -0.117 0.000 1.122 316 S CA -0.698 57.327 58.200 -0.293 0.000 0.995 316 S CB 1.390 64.547 63.200 -0.071 0.000 1.195 316 S HN 0.672 nan 8.310 nan 0.000 0.547 317 K N -0.015 120.349 120.400 -0.060 0.000 2.442 317 K HA 0.004 4.324 4.320 0.000 0.000 0.198 317 K C 1.990 178.611 176.600 0.035 0.000 1.044 317 K CA 0.948 57.221 56.287 -0.024 0.000 0.948 317 K CB -0.801 31.669 32.500 -0.050 0.000 0.762 317 K HN 0.769 nan 8.250 nan 0.000 0.472 318 G N 1.316 110.146 108.800 0.051 0.000 2.422 318 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 318 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 318 G C 1.281 176.245 174.900 0.107 0.000 1.146 318 G CA 0.525 45.697 45.100 0.120 0.000 0.769 318 G HN 0.358 nan 8.290 nan 0.000 0.547 319 E N 0.080 120.317 120.200 0.061 0.000 2.085 319 E HA -0.155 4.195 4.350 0.000 0.000 0.194 319 E C 2.343 178.975 176.600 0.054 0.000 0.994 319 E CA 0.937 57.367 56.400 0.049 0.000 0.801 319 E CB 0.038 29.753 29.700 0.026 0.000 0.743 319 E HN 0.176 nan 8.360 nan 0.000 0.453 320 K N -0.188 120.251 120.400 0.065 0.000 2.116 320 K HA -0.128 4.192 4.320 0.000 0.000 0.203 320 K C 2.026 178.697 176.600 0.118 0.000 1.052 320 K CA 0.643 56.974 56.287 0.073 0.000 0.952 320 K CB -0.457 32.081 32.500 0.062 0.000 0.729 320 K HN 0.256 nan 8.250 nan 0.000 0.446 321 Y N 2.156 122.455 120.300 -0.001 0.000 2.274 321 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 321 Y C 1.974 177.877 175.900 0.004 0.000 1.145 321 Y CA 0.910 59.010 58.100 0.001 0.000 1.203 321 Y CB -0.393 38.062 38.460 -0.009 0.000 0.984 321 Y HN -0.083 nan 8.280 nan 0.000 0.533 322 L N -0.276 120.927 121.223 -0.033 0.000 2.013 322 L HA -0.341 3.999 4.340 0.000 0.000 0.212 322 L C 2.494 179.359 176.870 -0.008 0.000 1.073 322 L CA 2.015 56.781 54.840 -0.122 0.000 0.753 322 L CB -0.592 41.422 42.059 -0.075 0.000 0.890 322 L HN 0.291 nan 8.230 nan 0.000 0.432 323 Q N -1.064 118.746 119.800 0.016 0.000 2.079 323 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 323 Q C 2.153 178.154 176.000 0.001 0.000 0.974 323 Q CA 1.900 57.720 55.803 0.029 0.000 0.840 323 Q CB -0.255 28.501 28.738 0.030 0.000 0.898 323 Q HN 0.471 nan 8.270 nan 0.000 0.430 324 T N 0.862 115.403 114.554 -0.022 0.000 2.737 324 T HA -0.128 4.223 4.350 0.000 0.000 0.269 324 T C 1.514 176.159 174.700 -0.092 0.000 1.040 324 T CA 1.067 63.146 62.100 -0.036 0.000 1.142 324 T CB -0.036 68.841 68.868 0.015 0.000 0.861 324 T HN 0.120 nan 8.240 nan 0.000 0.456 325 R N 0.361 120.758 120.500 -0.171 0.000 2.310 325 R HA 0.259 4.599 4.340 0.000 0.000 0.202 325 R C 1.562 177.866 176.300 0.007 0.000 0.933 325 R CA 0.511 56.533 56.100 -0.130 0.000 1.054 325 R CB -0.157 29.970 30.300 -0.287 0.000 0.985 325 R HN 0.555 nan 8.270 nan 0.000 0.489 326 G N 1.035 109.835 108.800 0.000 0.000 2.131 326 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 326 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 326 G C -0.199 174.590 174.900 -0.184 0.000 1.000 326 G CA -0.365 44.681 45.100 -0.089 0.000 0.680 326 G HN 0.426 nan 8.290 nan 0.000 0.514 327 H N 0.441 119.478 119.070 -0.056 0.000 2.499 327 H HA 0.401 4.957 4.556 0.000 0.000 0.340 327 H C -0.078 175.235 175.328 -0.025 0.000 1.148 327 H CA -0.544 55.482 56.048 -0.036 0.000 1.215 327 H CB 1.403 31.141 29.762 -0.040 0.000 1.529 327 H HN 0.380 nan 8.280 nan 0.000 0.510 328 E N 1.672 121.922 120.200 0.083 0.000 2.313 328 E HA 0.294 4.645 4.350 0.000 0.000 0.276 328 E C -0.706 175.925 176.600 0.051 0.000 1.031 328 E CA -0.455 55.974 56.400 0.049 0.000 0.857 328 E CB 1.574 31.289 29.700 0.026 0.000 1.040 328 E HN 0.158 nan 8.360 nan 0.000 0.408 329 V N 3.463 123.399 119.914 0.036 0.000 2.588 329 V HA 0.325 4.445 4.120 0.000 0.000 0.304 329 V C -0.509 175.599 176.094 0.023 0.000 1.042 329 V CA -0.811 61.506 62.300 0.028 0.000 0.877 329 V CB 2.012 33.854 31.823 0.032 0.000 0.996 329 V HN 0.374 nan 8.190 nan 0.000 0.425 330 V N 4.949 124.874 119.914 0.020 0.000 2.531 330 V HA 0.509 4.629 4.120 0.000 0.000 0.301 330 V C -0.434 175.682 176.094 0.037 0.000 1.034 330 V CA -0.662 61.655 62.300 0.028 0.000 0.865 330 V CB 2.174 34.017 31.823 0.033 0.000 0.995 330 V HN 0.598 nan 8.190 nan 0.000 0.424 331 V N 5.648 125.585 119.914 0.038 0.000 2.347 331 V HA 0.226 4.346 4.120 0.000 0.000 0.280 331 V C 0.816 176.935 176.094 0.042 0.000 1.021 331 V CA -0.073 62.253 62.300 0.043 0.000 0.847 331 V CB 1.587 33.431 31.823 0.036 0.000 0.990 331 V HN 0.818 nan 8.190 nan 0.000 0.444 332 V N 0.502 120.447 119.914 0.052 0.000 3.506 332 V HA 0.210 4.331 4.120 0.000 0.000 0.263 332 V C 0.890 177.000 176.094 0.027 0.000 1.203 332 V CA 0.743 63.070 62.300 0.044 0.000 1.133 332 V CB -0.749 31.111 31.823 0.062 0.000 0.802 332 V HN 0.966 nan 8.190 nan 0.000 0.459 333 D N 1.407 121.823 120.400 0.025 0.000 2.705 333 D HA -0.211 4.429 4.640 0.000 0.000 0.240 333 D C -0.085 176.211 176.300 -0.006 0.000 1.137 333 D CA 1.046 55.053 54.000 0.011 0.000 0.677 333 D CB -1.586 39.218 40.800 0.007 0.000 1.049 333 D HN 0.790 nan 8.370 nan 0.000 0.427 334 D N 0.582 120.978 120.400 -0.008 0.000 2.371 334 D HA -0.024 4.617 4.640 0.000 0.000 0.256 334 D C 1.198 177.456 176.300 -0.070 0.000 1.193 334 D CA -0.070 53.905 54.000 -0.042 0.000 0.881 334 D CB 0.833 41.611 40.800 -0.037 0.000 1.143 334 D HN 0.230 nan 8.370 nan 0.000 0.473 335 E N 3.836 123.983 120.200 -0.089 0.000 2.204 335 E HA -0.146 4.204 4.350 0.000 0.000 0.194 335 E C 1.859 178.377 176.600 -0.136 0.000 0.989 335 E CA 0.733 57.078 56.400 -0.093 0.000 0.824 335 E CB 0.109 29.759 29.700 -0.082 0.000 0.756 335 E HN 0.583 nan 8.360 nan 0.000 0.477 336 R N 0.007 120.363 120.500 -0.239 0.000 2.075 336 R HA -0.058 4.282 4.340 0.000 0.000 0.232 336 R C 2.618 178.793 176.300 -0.207 0.000 1.126 336 R CA 1.478 57.349 56.100 -0.381 0.000 0.963 336 R CB -0.548 29.167 30.300 -0.976 0.000 0.858 336 R HN 0.157 nan 8.270 nan 0.000 0.435 337 C N 1.034 120.253 119.300 -0.136 0.000 2.432 337 C HA -0.057 4.403 4.460 0.000 0.000 0.277 337 C C 2.379 177.357 174.990 -0.019 0.000 1.249 337 C CA 0.635 59.669 59.018 0.026 0.000 1.725 337 C CB -0.578 27.191 27.740 0.047 0.000 2.028 337 C HN 0.461 nan 8.230 nan 0.000 0.477 338 K N 0.966 121.341 120.400 -0.042 0.000 2.063 338 K HA -0.215 4.105 4.320 0.000 0.000 0.208 338 K C 2.151 178.713 176.600 -0.065 0.000 1.048 338 K CA 1.420 57.680 56.287 -0.046 0.000 0.928 338 K CB -0.256 32.222 32.500 -0.037 0.000 0.713 338 K HN 0.508 nan 8.250 nan 0.000 0.442 339 K N 1.282 121.640 120.400 -0.069 0.000 2.025 339 K HA -0.097 4.223 4.320 0.000 0.000 0.207 339 K C 2.113 178.650 176.600 -0.105 0.000 1.049 339 K CA 1.045 57.287 56.287 -0.075 0.000 0.933 339 K CB -0.055 32.403 32.500 -0.069 0.000 0.714 339 K HN 0.085 nan 8.250 nan 0.000 0.438 340 I N 0.430 120.932 120.570 -0.114 0.000 2.353 340 I HA -0.223 3.947 4.170 0.000 0.000 0.248 340 I C 2.066 178.033 176.117 -0.249 0.000 1.119 340 I CA 0.737 61.887 61.300 -0.249 0.000 1.417 340 I CB 0.107 37.971 38.000 -0.227 0.000 1.078 340 I HN 0.322 nan 8.210 nan 0.000 0.421 341 M N 0.359 119.856 119.600 -0.171 0.000 2.200 341 M HA -0.188 4.292 4.480 0.000 0.000 0.265 341 M C 2.191 178.382 176.300 -0.182 0.000 1.066 341 M CA 1.515 56.696 55.300 -0.198 0.000 1.127 341 M CB -0.889 31.583 32.600 -0.213 0.000 1.379 341 M HN 0.170 nan 8.290 nan 0.000 0.420 342 K N -0.195 120.122 120.400 -0.140 0.000 2.057 342 K HA -0.248 4.072 4.320 0.000 0.000 0.207 342 K C 2.010 178.553 176.600 -0.094 0.000 1.049 342 K CA 1.567 57.784 56.287 -0.116 0.000 0.931 342 K CB 0.018 32.471 32.500 -0.078 0.000 0.714 342 K HN 0.098 nan 8.250 nan 0.000 0.440 343 Q N 0.244 119.995 119.800 -0.081 0.000 2.050 343 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 343 Q C 1.774 177.775 176.000 0.000 0.000 0.980 343 Q CA 1.913 57.691 55.803 -0.041 0.000 0.840 343 Q CB -0.480 28.230 28.738 -0.046 0.000 0.898 343 Q HN 0.409 nan 8.270 nan 0.000 0.424 344 F N -0.088 119.790 119.950 -0.120 0.000 2.102 344 F HA -0.134 4.393 4.527 0.000 0.000 0.298 344 F C 1.758 177.476 175.800 -0.136 0.000 1.105 344 F CA 1.514 59.481 58.000 -0.055 0.000 1.239 344 F CB -0.160 38.804 39.000 -0.061 0.000 0.991 344 F HN 0.120 nan 8.300 nan 0.000 0.474 345 I N 0.160 120.645 120.570 -0.142 0.000 2.286 345 I HA -0.286 3.884 4.170 0.000 0.000 0.248 345 I C 2.059 178.046 176.117 -0.216 0.000 1.115 345 I CA 1.872 63.013 61.300 -0.265 0.000 1.392 345 I CB -0.582 37.191 38.000 -0.379 0.000 1.065 345 I HN 0.190 nan 8.210 nan 0.000 0.418 346 D N 0.823 121.130 120.400 -0.155 0.000 2.117 346 D HA -0.243 4.397 4.640 0.000 0.000 0.198 346 D C 2.172 178.387 176.300 -0.142 0.000 0.982 346 D CA 1.485 55.418 54.000 -0.111 0.000 0.828 346 D CB 0.068 40.825 40.800 -0.072 0.000 0.967 346 D HN 0.493 nan 8.370 nan 0.000 0.464 347 E N -0.512 119.575 120.200 -0.189 0.000 2.170 347 E HA -0.059 4.292 4.350 0.000 0.000 0.191 347 E C 0.640 177.065 176.600 -0.292 0.000 0.981 347 E CA 0.399 56.680 56.400 -0.197 0.000 0.830 347 E CB 0.107 29.716 29.700 -0.152 0.000 0.775 347 E HN 0.129 nan 8.360 nan 0.000 0.470 348 R N 1.117 121.331 120.500 -0.476 0.000 2.782 348 R HA 0.218 4.558 4.340 0.000 0.000 0.293 348 R C -2.091 173.942 176.300 -0.445 0.000 1.333 348 R CA -1.386 54.399 56.100 -0.525 0.000 1.479 348 R CB 1.286 31.066 30.300 -0.865 0.000 1.306 348 R HN 0.113 nan 8.270 nan 0.000 0.654 349 P HA -0.212 nan 4.420 nan 0.000 0.215 349 P C 0.869 177.787 177.300 -0.636 0.000 1.153 349 P CA 1.231 64.045 63.100 -0.477 0.000 0.853 349 P CB 0.413 31.916 31.700 -0.328 0.000 0.788 350 Q N -0.206 119.454 119.800 -0.232 0.000 2.167 350 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 350 Q C 1.767 177.816 176.000 0.082 0.000 0.970 350 Q CA 1.207 57.020 55.803 0.017 0.000 0.855 350 Q CB -0.791 28.012 28.738 0.108 0.000 0.911 350 Q HN 0.332 nan 8.270 nan 0.000 0.438 351 D N -0.215 120.228 120.400 0.072 0.000 2.117 351 D HA -0.156 4.485 4.640 0.000 0.000 0.198 351 D C 1.473 178.043 176.300 0.450 0.000 0.982 351 D CA 0.543 54.736 54.000 0.322 0.000 0.828 351 D CB -0.397 40.499 40.800 0.161 0.000 0.967 351 D HN 0.401 nan 8.370 nan 0.000 0.464 352 W N 0.774 122.143 121.300 0.116 0.000 2.355 352 W HA -0.262 4.398 4.660 0.000 0.000 0.309 352 W C 1.482 178.078 176.519 0.127 0.000 1.206 352 W CA 0.748 58.188 57.345 0.158 0.000 1.284 352 W CB -0.328 29.125 29.460 -0.010 0.000 1.145 352 W HN -0.122 nan 8.180 nan 0.000 0.502 353 F N 1.493 121.412 119.950 -0.051 0.000 2.161 353 F HA -0.200 4.327 4.527 0.000 0.000 0.300 353 F C 2.518 178.212 175.800 -0.176 0.000 1.089 353 F CA 1.770 59.642 58.000 -0.213 0.000 1.282 353 F CB -1.582 37.400 39.000 -0.030 0.000 1.010 353 F HN 0.058 nan 8.300 nan 0.000 0.485 354 E N 0.225 120.507 120.200 0.137 0.000 2.085 354 E HA -0.281 4.069 4.350 0.000 0.000 0.194 354 E C 1.706 178.306 176.600 -0.001 0.000 0.994 354 E CA 1.551 57.999 56.400 0.080 0.000 0.801 354 E CB -0.222 29.556 29.700 0.131 0.000 0.743 354 E HN 0.321 nan 8.360 nan 0.000 0.453 355 D N 0.036 120.423 120.400 -0.022 0.000 2.263 355 D HA -0.125 4.515 4.640 0.000 0.000 0.208 355 D C 1.645 177.852 176.300 -0.155 0.000 0.971 355 D CA 1.083 55.056 54.000 -0.045 0.000 0.867 355 D CB 0.000 40.799 40.800 -0.002 0.000 0.929 355 D HN 0.442 nan 8.370 nan 0.000 0.492 356 I N -4.931 115.406 120.570 -0.390 0.000 3.877 356 I HA 0.487 4.657 4.170 0.000 0.000 0.332 356 I C 1.069 177.113 176.117 -0.121 0.000 1.525 356 I CA -0.045 61.064 61.300 -0.318 0.000 1.146 356 I CB 0.280 37.925 38.000 -0.592 0.000 1.137 356 I HN -0.014 nan 8.210 nan 0.000 0.424 357 G N 1.171 109.924 108.800 -0.078 0.000 2.160 357 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 357 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 357 G C -0.101 174.779 174.900 -0.033 0.000 1.008 357 G CA 0.438 45.514 45.100 -0.040 0.000 0.724 357 G HN 0.665 nan 8.290 nan 0.000 0.514 358 E N 0.000 120.180 120.200 -0.033 0.000 2.725 358 E HA 0.000 4.350 4.350 0.000 0.000 0.291 358 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 358 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440