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 2i7s_1_B DATA FIRST_RESID 201 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGHLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.569 177.584 -0.026 0.000 1.274 201 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 201 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 202 Q N 0.119 119.911 119.800 -0.012 0.000 2.368 202 Q HA 0.561 4.901 4.340 -0.000 0.000 0.256 202 Q C -0.573 175.429 176.000 0.003 0.000 0.980 202 Q CA -0.247 55.544 55.803 -0.021 0.000 0.887 202 Q CB 0.803 29.538 28.738 -0.005 0.000 1.221 202 Q HN 0.740 nan 8.270 nan 0.000 0.458 203 c N 2.023 120.578 118.600 -0.075 0.000 2.913 203 c HA 0.540 5.110 4.570 -0.000 0.000 0.246 203 c C -0.225 173.551 174.090 -0.523 0.000 1.857 203 c CA -0.285 55.993 56.329 -0.086 0.000 1.690 203 c CB -0.853 41.616 42.510 -0.068 0.000 3.235 203 c HN 0.786 nan 8.230 nan 0.000 0.475 204 S N -0.815 114.528 115.700 -0.595 0.000 2.588 204 S HA 0.804 5.274 4.470 -0.000 0.000 0.269 204 S C -1.562 172.700 174.600 -0.564 0.000 1.157 204 S CA -0.600 57.066 58.200 -0.891 0.000 0.824 204 S CB 1.817 64.700 63.200 -0.529 0.000 1.126 204 S HN 0.326 nan 8.310 nan 0.000 0.464 205 V N 0.829 120.410 119.914 -0.554 0.000 2.888 205 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 205 V C -2.005 173.907 176.094 -0.304 0.000 1.114 205 V CA -0.615 61.509 62.300 -0.293 0.000 0.940 205 V CB 2.124 33.853 31.823 -0.156 0.000 1.021 205 V HN 1.037 nan 8.190 nan 0.000 0.426 206 D N 5.474 125.748 120.400 -0.210 0.000 2.232 206 D HA 0.542 5.182 4.640 -0.000 0.000 0.242 206 D C -0.408 175.791 176.300 -0.168 0.000 1.093 206 D CA 0.407 54.297 54.000 -0.182 0.000 0.845 206 D CB 2.042 42.771 40.800 -0.119 0.000 1.124 206 D HN 0.621 nan 8.370 nan 0.000 0.467 207 I N 0.913 121.370 120.570 -0.188 0.000 2.730 207 I HA 0.257 4.427 4.170 -0.000 0.000 0.298 207 I C -1.237 174.867 176.117 -0.021 0.000 1.089 207 I CA -0.610 60.604 61.300 -0.144 0.000 1.041 207 I CB 1.693 39.500 38.000 -0.322 0.000 1.235 207 I HN 0.117 nan 8.210 nan 0.000 0.423 208 Q N 4.458 124.299 119.800 0.069 0.000 2.365 208 Q HA 0.608 4.948 4.340 -0.000 0.000 0.269 208 Q C -0.711 175.396 176.000 0.179 0.000 1.061 208 Q CA -0.942 54.925 55.803 0.107 0.000 0.816 208 Q CB 2.382 31.156 28.738 0.059 0.000 1.325 208 Q HN 0.802 nan 8.270 nan 0.000 0.446 209 G N 1.674 110.509 108.800 0.057 0.000 2.470 209 G HA2 0.495 4.455 3.960 -0.000 0.000 0.320 209 G HA3 0.495 4.455 3.960 -0.000 0.000 0.320 209 G C -0.751 173.928 174.900 -0.368 0.000 1.245 209 G CA -0.342 44.567 45.100 -0.318 0.000 0.935 209 G HN 0.645 nan 8.290 nan 0.000 0.476 210 N N 0.013 118.530 118.700 -0.305 0.000 3.100 210 N HA 0.302 5.042 4.740 -0.000 0.000 0.344 210 N C -0.001 175.514 175.510 0.008 0.000 1.413 210 N CA -0.862 52.111 53.050 -0.130 0.000 0.752 210 N CB 0.740 39.202 38.487 -0.042 0.000 1.519 210 N HN 0.132 nan 8.380 nan 0.000 0.620 211 D N -1.055 119.389 120.400 0.073 0.000 2.363 211 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 211 D C 0.143 176.445 176.300 0.004 0.000 0.994 211 D CA 0.928 54.977 54.000 0.082 0.000 0.890 211 D CB 0.003 40.851 40.800 0.079 0.000 0.906 211 D HN 0.472 nan 8.370 nan 0.000 0.530 212 Q N -0.395 119.385 119.800 -0.033 0.000 2.201 212 Q HA 0.315 4.655 4.340 -0.000 0.000 0.217 212 Q C 0.478 176.399 176.000 -0.131 0.000 0.860 212 Q CA -0.210 55.554 55.803 -0.065 0.000 0.984 212 Q CB 0.257 28.968 28.738 -0.045 0.000 1.095 212 Q HN 0.072 nan 8.270 nan 0.000 0.477 213 M N 0.725 120.210 119.600 -0.191 0.000 2.537 213 M HA -0.306 4.174 4.480 -0.000 0.000 0.205 213 M C -1.173 174.914 176.300 -0.356 0.000 0.450 213 M CA 0.677 55.761 55.300 -0.360 0.000 0.553 213 M CB -0.611 31.752 32.600 -0.395 0.000 2.046 213 M HN 0.427 nan 8.290 nan 0.000 0.797 214 Q N -0.667 118.938 119.800 -0.325 0.000 2.413 214 Q HA 0.769 5.109 4.340 -0.000 0.000 0.276 214 Q C -0.894 174.930 176.000 -0.293 0.000 1.099 214 Q CA -1.099 54.551 55.803 -0.256 0.000 0.814 214 Q CB 1.249 29.930 28.738 -0.094 0.000 1.379 214 Q HN 0.198 nan 8.270 nan 0.000 0.436 215 F N 1.801 121.705 119.950 -0.076 0.000 2.370 215 F HA 0.202 4.729 4.527 -0.000 0.000 0.324 215 F C 1.230 177.045 175.800 0.025 0.000 1.116 215 F CA -0.972 57.026 58.000 -0.003 0.000 1.123 215 F CB 0.821 39.919 39.000 0.165 0.000 1.238 215 F HN 0.780 nan 8.300 nan 0.000 0.536 216 N N -0.681 118.171 118.700 0.253 0.000 2.314 216 N HA 0.034 4.774 4.740 -0.000 0.000 0.200 216 N C -0.206 175.386 175.510 0.137 0.000 1.135 216 N CA 0.174 53.307 53.050 0.139 0.000 0.835 216 N CB 0.349 38.886 38.487 0.083 0.000 0.989 216 N HN 0.515 nan 8.380 nan 0.000 0.478 217 T N 0.036 114.712 114.554 0.204 0.000 2.889 217 T HA 0.319 4.669 4.350 -0.000 0.000 0.315 217 T C -1.087 173.813 174.700 0.335 0.000 1.291 217 T CA -0.700 61.521 62.100 0.201 0.000 1.028 217 T CB 0.816 69.764 68.868 0.134 0.000 1.235 217 T HN 0.252 nan 8.240 nan 0.000 0.491 218 N N 1.464 120.342 118.700 0.296 0.000 2.200 218 N HA 0.504 5.244 4.740 -0.000 0.000 0.224 218 N C -0.487 175.238 175.510 0.358 0.000 1.179 218 N CA -0.287 52.948 53.050 0.308 0.000 0.877 218 N CB 1.046 39.628 38.487 0.159 0.000 1.072 218 N HN 0.672 nan 8.380 nan 0.000 0.519 219 A N 0.403 123.465 122.820 0.403 0.000 2.429 219 A HA 0.675 4.995 4.320 -0.000 0.000 0.289 219 A C -1.365 176.397 177.584 0.298 0.000 1.043 219 A CA -0.615 51.642 52.037 0.368 0.000 0.722 219 A CB 0.908 20.044 19.000 0.227 0.000 1.243 219 A HN 0.198 nan 8.150 nan 0.000 0.415 220 I N 2.226 122.985 120.570 0.316 0.000 2.474 220 I HA 0.537 4.707 4.170 -0.000 0.000 0.294 220 I C 0.251 176.428 176.117 0.100 0.000 1.005 220 I CA -0.479 60.905 61.300 0.140 0.000 1.113 220 I CB 2.689 40.706 38.000 0.027 0.000 1.289 220 I HN 0.746 nan 8.210 nan 0.000 0.436 221 T N 2.788 117.368 114.554 0.044 0.000 2.855 221 T HA 0.696 5.046 4.350 -0.000 0.000 0.281 221 T C -0.616 174.000 174.700 -0.139 0.000 1.007 221 T CA -0.760 61.332 62.100 -0.014 0.000 1.009 221 T CB 1.843 70.727 68.868 0.025 0.000 0.983 221 T HN 0.181 nan 8.240 nan 0.000 0.455 222 V N 3.073 122.840 119.914 -0.246 0.000 2.350 222 V HA 0.324 4.444 4.120 -0.000 0.000 0.285 222 V C 0.002 176.016 176.094 -0.135 0.000 1.014 222 V CA -0.895 61.152 62.300 -0.421 0.000 0.831 222 V CB 1.321 32.766 31.823 -0.629 0.000 1.000 222 V HN 1.008 nan 8.190 nan 0.000 0.433 223 D N 4.611 124.993 120.400 -0.030 0.000 2.383 223 D HA 0.066 4.706 4.640 -0.000 0.000 0.252 223 D C 1.192 177.488 176.300 -0.008 0.000 1.166 223 D CA -0.228 53.773 54.000 0.002 0.000 0.879 223 D CB 1.317 42.136 40.800 0.032 0.000 1.164 223 D HN 0.704 nan 8.370 nan 0.000 0.462 224 K N 1.121 121.518 120.400 -0.006 0.000 2.555 224 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 224 K C 1.401 178.003 176.600 0.002 0.000 1.032 224 K CA 0.317 56.602 56.287 -0.003 0.000 1.004 224 K CB -0.010 32.494 32.500 0.006 0.000 0.804 224 K HN 0.215 nan 8.250 nan 0.000 0.496 225 S N 0.244 115.947 115.700 0.004 0.000 2.489 225 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 225 S C 0.846 175.447 174.600 0.002 0.000 0.995 225 S CA -0.303 57.900 58.200 0.004 0.000 0.934 225 S CB -0.450 62.752 63.200 0.004 0.000 0.771 225 S HN 0.372 nan 8.310 nan 0.000 0.522 226 c N 2.852 121.455 118.600 0.005 0.000 2.585 226 c HA 0.362 4.932 4.570 -0.000 0.000 0.406 226 c C 1.759 175.841 174.090 -0.013 0.000 1.312 226 c CA -0.547 55.783 56.329 0.002 0.000 1.924 226 c CB 0.539 43.071 42.510 0.037 0.000 2.578 226 c HN 0.678 nan 8.230 nan 0.000 0.580 227 K N 1.492 121.879 120.400 -0.022 0.000 2.167 227 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 227 K C 0.486 177.058 176.600 -0.047 0.000 1.052 227 K CA 1.217 57.489 56.287 -0.025 0.000 0.956 227 K CB 0.201 32.688 32.500 -0.021 0.000 0.735 227 K HN 0.775 nan 8.250 nan 0.000 0.451 228 Q N -0.712 119.043 119.800 -0.074 0.000 2.451 228 Q HA 0.342 4.682 4.340 -0.000 0.000 0.281 228 Q C -1.766 174.131 176.000 -0.172 0.000 1.099 228 Q CA -0.901 54.817 55.803 -0.141 0.000 0.806 228 Q CB 2.146 30.811 28.738 -0.121 0.000 1.419 228 Q HN 0.032 nan 8.270 nan 0.000 0.427 229 F N 0.266 119.861 119.950 -0.592 0.000 2.547 229 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 229 F C -0.988 174.481 175.800 -0.552 0.000 1.121 229 F CA -0.226 57.403 58.000 -0.618 0.000 0.911 229 F CB 2.153 40.670 39.000 -0.805 0.000 1.179 229 F HN 0.327 nan 8.300 nan 0.000 0.443 230 T N 5.219 119.245 114.554 -0.880 0.000 2.807 230 T HA 0.592 4.942 4.350 -0.000 0.000 0.279 230 T C -1.116 173.150 174.700 -0.723 0.000 0.993 230 T CA -0.544 61.198 62.100 -0.596 0.000 0.970 230 T CB 1.586 70.194 68.868 -0.434 0.000 0.950 230 T HN 0.319 nan 8.240 nan 0.000 0.441 231 V N 4.645 124.254 119.914 -0.508 0.000 2.417 231 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 231 V C -0.248 175.588 176.094 -0.430 0.000 1.024 231 V CA -1.024 60.904 62.300 -0.619 0.000 0.861 231 V CB 1.475 32.648 31.823 -1.084 0.000 0.985 231 V HN 0.780 nan 8.190 nan 0.000 0.436 232 N N 4.609 123.089 118.700 -0.366 0.000 2.546 232 N HA 0.374 5.114 4.740 -0.000 0.000 0.238 232 N C -0.821 174.576 175.510 -0.188 0.000 0.984 232 N CA -0.389 52.525 53.050 -0.226 0.000 0.935 232 N CB 2.096 40.471 38.487 -0.187 0.000 1.122 232 N HN 0.520 nan 8.380 nan 0.000 0.510 233 L N 2.196 123.346 121.223 -0.121 0.000 2.312 233 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 233 L C 0.171 177.069 176.870 0.046 0.000 1.070 233 L CA -0.008 54.818 54.840 -0.024 0.000 0.805 233 L CB 0.967 43.069 42.059 0.071 0.000 1.174 233 L HN 0.512 nan 8.230 nan 0.000 0.434 234 S N 2.540 118.289 115.700 0.082 0.000 2.627 234 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 234 S C -1.043 173.667 174.600 0.184 0.000 1.127 234 S CA -0.745 57.526 58.200 0.117 0.000 0.863 234 S CB 1.445 64.689 63.200 0.073 0.000 1.121 234 S HN 0.737 nan 8.310 nan 0.000 0.479 235 H N 2.122 121.255 119.070 0.105 0.000 2.791 235 H HA 0.426 4.982 4.556 -0.000 0.000 0.272 235 H C -2.407 172.969 175.328 0.079 0.000 1.188 235 H CA -2.128 53.996 56.048 0.127 0.000 1.436 235 H CB 1.633 31.470 29.762 0.126 0.000 1.467 235 H HN 0.450 nan 8.280 nan 0.000 0.500 236 P HA 0.073 nan 4.420 nan 0.000 0.245 236 P C 0.914 178.336 177.300 0.203 0.000 1.212 236 P CA 0.210 63.417 63.100 0.178 0.000 0.774 236 P CB 0.491 32.251 31.700 0.101 0.000 0.999 237 G N 0.500 109.526 108.800 0.376 0.000 2.508 237 G HA2 0.079 4.039 3.960 -0.000 0.000 0.278 237 G HA3 0.079 4.039 3.960 -0.000 0.000 0.278 237 G C 0.690 175.647 174.900 0.094 0.000 1.389 237 G CA -0.295 44.944 45.100 0.232 0.000 1.050 237 G HN 0.004 nan 8.290 nan 0.000 0.522 238 N N -1.297 117.431 118.700 0.046 0.000 2.197 238 N HA 0.150 4.890 4.740 -0.000 0.000 0.201 238 N C 0.436 175.917 175.510 -0.049 0.000 1.148 238 N CA -0.063 52.980 53.050 -0.012 0.000 0.883 238 N CB 0.447 38.938 38.487 0.005 0.000 1.012 238 N HN 0.239 nan 8.380 nan 0.000 0.507 239 L N 2.888 124.083 121.223 -0.047 0.000 2.371 239 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 239 L C -1.901 174.878 176.870 -0.152 0.000 1.124 239 L CA -1.447 53.353 54.840 -0.066 0.000 0.816 239 L CB 0.741 42.788 42.059 -0.019 0.000 1.129 239 L HN -0.126 nan 8.230 nan 0.000 0.448 240 P HA 0.057 nan 4.420 nan 0.000 0.274 240 P C -0.071 177.179 177.300 -0.084 0.000 1.246 240 P CA -0.572 62.473 63.100 -0.092 0.000 0.795 240 P CB 0.981 32.661 31.700 -0.034 0.000 1.006 241 K N 1.637 122.004 120.400 -0.055 0.000 2.152 241 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 241 K C 1.544 178.226 176.600 0.138 0.000 1.048 241 K CA 1.774 58.067 56.287 0.009 0.000 0.933 241 K CB -0.294 32.234 32.500 0.046 0.000 0.721 241 K HN 0.454 nan 8.250 nan 0.000 0.447 242 N N -0.049 118.741 118.700 0.150 0.000 2.494 242 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 242 N C 1.276 176.985 175.510 0.332 0.000 1.076 242 N CA 0.814 54.026 53.050 0.270 0.000 0.908 242 N CB 0.239 38.821 38.487 0.158 0.000 0.967 242 N HN 0.067 nan 8.380 nan 0.000 0.449 243 V N -0.461 119.544 119.914 0.152 0.000 3.212 243 V HA 0.247 4.367 4.120 -0.000 0.000 0.244 243 V C 0.896 176.902 176.094 -0.146 0.000 1.151 243 V CA 0.685 63.047 62.300 0.103 0.000 1.119 243 V CB -0.060 31.790 31.823 0.045 0.000 0.838 243 V HN 0.275 nan 8.190 nan 0.000 0.470 244 M N 0.774 120.176 119.600 -0.329 0.000 3.637 244 M HA 0.521 5.001 4.480 -0.000 0.000 0.452 244 M C 0.236 176.154 176.300 -0.637 0.000 1.718 244 M CA -0.284 54.741 55.300 -0.459 0.000 0.690 244 M CB 0.369 32.878 32.600 -0.152 0.000 1.448 244 M HN 0.133 nan 8.290 nan 0.000 0.524 245 G N 0.543 108.862 108.800 -0.801 0.000 2.483 245 G HA2 0.443 4.403 3.960 -0.000 0.000 0.248 245 G HA3 0.443 4.403 3.960 -0.000 0.000 0.248 245 G C -0.914 173.787 174.900 -0.331 0.000 1.248 245 G CA -0.070 44.838 45.100 -0.319 0.000 0.838 245 G HN 0.598 nan 8.290 nan 0.000 0.566 246 H N 0.477 119.672 119.070 0.208 0.000 2.717 246 H HA 0.386 4.942 4.556 -0.000 0.000 0.366 246 H C -0.164 175.327 175.328 0.270 0.000 1.132 246 H CA -0.848 55.324 56.048 0.207 0.000 1.180 246 H CB 2.324 32.149 29.762 0.105 0.000 1.678 246 H HN 0.700 nan 8.280 nan 0.000 0.537 247 N N 0.365 119.332 118.700 0.446 0.000 2.629 247 N HA 0.274 5.014 4.740 -0.000 0.000 0.279 247 N C -1.551 174.261 175.510 0.503 0.000 1.344 247 N CA -0.979 52.309 53.050 0.397 0.000 0.789 247 N CB 1.786 40.451 38.487 0.297 0.000 1.508 247 N HN 0.625 nan 8.380 nan 0.000 0.516 248 W N 0.713 122.136 121.300 0.206 0.000 2.554 248 W HA 0.690 5.350 4.660 -0.000 0.000 0.324 248 W C -1.953 174.545 176.519 -0.035 0.000 1.018 248 W CA -0.501 56.917 57.345 0.122 0.000 1.243 248 W CB 1.150 30.614 29.460 0.006 0.000 1.345 248 W HN 0.361 nan 8.180 nan 0.000 0.441 249 V N 7.417 126.905 119.914 -0.709 0.000 2.709 249 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 249 V C -1.103 174.164 176.094 -1.380 0.000 1.062 249 V CA -1.020 60.770 62.300 -0.850 0.000 0.901 249 V CB 1.584 32.976 31.823 -0.718 0.000 1.003 249 V HN 0.404 nan 8.190 nan 0.000 0.425 250 L N 4.756 125.429 121.223 -0.917 0.000 2.333 250 L HA 0.931 5.271 4.340 -0.000 0.000 0.280 250 L C -0.018 176.682 176.870 -0.282 0.000 1.004 250 L CA 0.512 54.941 54.840 -0.686 0.000 0.820 250 L CB 1.802 43.486 42.059 -0.625 0.000 1.247 250 L HN 0.935 nan 8.230 nan 0.000 0.416 251 S N 1.211 116.912 115.700 0.001 0.000 2.671 251 S HA 0.704 5.174 4.470 -0.000 0.000 0.277 251 S C -0.279 174.491 174.600 0.284 0.000 1.165 251 S CA -0.165 58.139 58.200 0.174 0.000 0.822 251 S CB 0.958 64.314 63.200 0.261 0.000 1.150 251 S HN 0.907 nan 8.310 nan 0.000 0.479 252 T N -1.010 113.672 114.554 0.213 0.000 2.795 252 T HA 0.505 4.855 4.350 -0.000 0.000 0.314 252 T C 1.671 176.387 174.700 0.028 0.000 1.069 252 T CA -0.106 62.021 62.100 0.045 0.000 1.071 252 T CB 0.122 68.951 68.868 -0.064 0.000 0.988 252 T HN 1.375 nan 8.240 nan 0.000 0.543 253 A N 1.738 124.531 122.820 -0.045 0.000 1.908 253 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 253 A C 2.703 180.254 177.584 -0.056 0.000 1.181 253 A CA 1.873 53.888 52.037 -0.036 0.000 0.627 253 A CB -1.554 17.432 19.000 -0.024 0.000 0.818 253 A HN 1.305 nan 8.150 nan 0.000 0.445 254 A N -0.440 122.346 122.820 -0.057 0.000 1.972 254 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 254 A C 1.641 179.198 177.584 -0.045 0.000 1.169 254 A CA 1.858 53.865 52.037 -0.051 0.000 0.635 254 A CB -0.415 18.557 19.000 -0.046 0.000 0.810 254 A HN 0.437 nan 8.150 nan 0.000 0.446 255 D N -1.268 119.117 120.400 -0.025 0.000 2.349 255 D HA 0.015 4.655 4.640 -0.000 0.000 0.215 255 D C 1.694 177.967 176.300 -0.046 0.000 1.016 255 D CA 0.448 54.441 54.000 -0.013 0.000 0.870 255 D CB -0.109 40.711 40.800 0.034 0.000 0.917 255 D HN 0.563 nan 8.370 nan 0.000 0.524 256 M N 0.356 119.887 119.600 -0.115 0.000 2.080 256 M HA -0.301 4.179 4.480 -0.000 0.000 0.260 256 M C 2.095 178.167 176.300 -0.380 0.000 1.068 256 M CA 1.669 56.751 55.300 -0.364 0.000 1.109 256 M CB 0.145 32.426 32.600 -0.530 0.000 1.342 256 M HN -0.176 nan 8.290 nan 0.000 0.405 257 Q N 0.137 119.790 119.800 -0.245 0.000 2.084 257 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 257 Q C 1.864 177.788 176.000 -0.127 0.000 0.978 257 Q CA 2.377 58.064 55.803 -0.192 0.000 0.844 257 Q CB -0.959 27.700 28.738 -0.132 0.000 0.898 257 Q HN 0.651 nan 8.270 nan 0.000 0.426 258 G N -0.487 108.262 108.800 -0.084 0.000 2.440 258 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 258 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 258 G C 1.445 176.332 174.900 -0.021 0.000 1.154 258 G CA 1.082 46.157 45.100 -0.042 0.000 0.767 258 G HN 0.312 nan 8.290 nan 0.000 0.552 259 V N 0.468 120.377 119.914 -0.009 0.000 2.343 259 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 259 V C 3.016 179.146 176.094 0.061 0.000 1.051 259 V CA 1.513 63.852 62.300 0.066 0.000 1.036 259 V CB -0.430 31.508 31.823 0.192 0.000 0.654 259 V HN 0.251 nan 8.190 nan 0.000 0.451 260 V N -0.314 119.574 119.914 -0.044 0.000 2.307 260 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 260 V C 2.568 178.648 176.094 -0.023 0.000 1.045 260 V CA 2.643 64.918 62.300 -0.041 0.000 1.024 260 V CB -0.863 30.852 31.823 -0.180 0.000 0.651 260 V HN 0.594 nan 8.190 nan 0.000 0.449 261 T N -0.452 114.078 114.554 -0.041 0.000 2.777 261 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 261 T C 1.623 176.322 174.700 -0.002 0.000 1.040 261 T CA 1.601 63.684 62.100 -0.029 0.000 1.141 261 T CB -0.331 68.515 68.868 -0.036 0.000 0.868 261 T HN 0.466 nan 8.240 nan 0.000 0.444 262 D N 0.731 121.137 120.400 0.010 0.000 2.224 262 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 262 D C 2.283 178.611 176.300 0.046 0.000 0.965 262 D CA 0.869 54.883 54.000 0.023 0.000 0.852 262 D CB -0.666 40.148 40.800 0.023 0.000 0.947 262 D HN 0.463 nan 8.370 nan 0.000 0.494 263 G N 1.086 109.926 108.800 0.068 0.000 2.404 263 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 263 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 263 G C 1.559 176.553 174.900 0.157 0.000 1.174 263 G CA 0.767 45.936 45.100 0.115 0.000 0.780 263 G HN 0.217 nan 8.290 nan 0.000 0.537 264 M N 1.009 120.662 119.600 0.089 0.000 2.082 264 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 264 M C 2.671 179.041 176.300 0.116 0.000 1.069 264 M CA 2.148 57.492 55.300 0.072 0.000 1.102 264 M CB -0.153 32.422 32.600 -0.041 0.000 1.336 264 M HN 0.268 nan 8.290 nan 0.000 0.404 265 A N -0.876 121.978 122.820 0.056 0.000 2.067 265 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 265 A C 2.041 179.640 177.584 0.024 0.000 1.158 265 A CA 1.780 53.836 52.037 0.033 0.000 0.661 265 A CB -0.681 18.328 19.000 0.014 0.000 0.801 265 A HN 0.632 nan 8.150 nan 0.000 0.452 266 S N -0.978 114.741 115.700 0.031 0.000 2.447 266 S HA 0.337 4.807 4.470 -0.000 0.000 0.233 266 S C 1.198 175.749 174.600 -0.081 0.000 1.006 266 S CA 0.790 58.984 58.200 -0.010 0.000 0.957 266 S CB -0.545 62.658 63.200 0.005 0.000 0.773 266 S HN 1.697 nan 8.310 nan 0.000 0.507 267 G N 0.748 109.481 108.800 -0.111 0.000 2.781 267 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.683 267 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.683 267 G C 0.128 174.508 174.900 -0.865 0.000 1.390 267 G CA -0.237 44.654 45.100 -0.349 0.000 0.850 267 G HN 0.300 nan 8.290 nan 0.000 0.557 268 L N 0.480 121.081 121.223 -1.036 0.000 2.079 268 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 268 L C 2.648 179.259 176.870 -0.431 0.000 1.081 268 L CA 3.225 57.507 54.840 -0.931 0.000 0.752 268 L CB -0.550 41.268 42.059 -0.402 0.000 0.896 268 L HN 0.820 nan 8.230 nan 0.000 0.433 269 D N -1.087 119.148 120.400 -0.276 0.000 2.348 269 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 269 D C 1.262 177.485 176.300 -0.128 0.000 0.970 269 D CA 0.971 54.880 54.000 -0.151 0.000 0.889 269 D CB -0.381 40.358 40.800 -0.102 0.000 0.912 269 D HN 0.399 nan 8.370 nan 0.000 0.524 270 K N 0.204 120.504 120.400 -0.166 0.000 2.576 270 K HA 0.067 4.387 4.320 -0.000 0.000 0.209 270 K C -0.561 175.996 176.600 -0.071 0.000 1.049 270 K CA -0.237 55.994 56.287 -0.092 0.000 1.140 270 K CB 0.498 32.956 32.500 -0.071 0.000 0.871 270 K HN -0.216 nan 8.250 nan 0.000 0.479 271 D N 0.003 120.343 120.400 -0.101 0.000 2.911 271 D HA -0.222 4.417 4.640 -0.000 0.000 0.227 271 D C -0.876 175.487 176.300 0.105 0.000 1.164 271 D CA 0.899 54.904 54.000 0.008 0.000 0.782 271 D CB -1.414 39.427 40.800 0.069 0.000 1.094 271 D HN 0.372 nan 8.370 nan 0.000 0.425 272 Y N -2.793 117.511 120.300 0.008 0.000 3.589 272 Y HA -0.270 4.280 4.550 0.000 0.000 0.218 272 Y C 0.299 176.214 175.900 0.026 0.000 1.234 272 Y CA 0.611 58.703 58.100 -0.015 0.000 1.576 272 Y CB -1.544 36.886 38.460 -0.050 0.000 1.487 272 Y HN 0.334 nan 8.280 nan 0.000 0.616 273 L N 0.004 121.299 121.223 0.120 0.000 2.431 273 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 273 L C 0.175 177.081 176.870 0.061 0.000 0.978 273 L CA -1.143 53.759 54.840 0.103 0.000 0.822 273 L CB 2.095 44.211 42.059 0.096 0.000 1.310 273 L HN 0.031 nan 8.230 nan 0.000 0.409 274 K N 3.974 124.410 120.400 0.060 0.000 2.447 274 K HA 0.184 4.504 4.320 -0.000 0.000 0.281 274 K C -2.280 174.340 176.600 0.033 0.000 1.031 274 K CA -1.084 55.227 56.287 0.038 0.000 1.019 274 K CB 0.653 33.176 32.500 0.038 0.000 0.918 274 K HN 0.159 nan 8.250 nan 0.000 0.476 275 P HA -0.059 nan 4.420 nan 0.000 0.262 275 P C -1.198 176.116 177.300 0.023 0.000 1.182 275 P CA 0.446 63.558 63.100 0.021 0.000 0.761 275 P CB 0.379 32.087 31.700 0.012 0.000 0.795 276 D N -0.247 120.169 120.400 0.026 0.000 2.772 276 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 276 D C -0.136 176.180 176.300 0.027 0.000 1.143 276 D CA 0.875 54.890 54.000 0.026 0.000 0.700 276 D CB -1.190 39.622 40.800 0.021 0.000 1.076 276 D HN 0.450 nan 8.370 nan 0.000 0.430 277 D N 0.758 121.177 120.400 0.032 0.000 2.363 277 D HA 0.051 4.691 4.640 -0.000 0.000 0.263 277 D C 1.429 177.749 176.300 0.033 0.000 1.258 277 D CA 0.516 54.536 54.000 0.034 0.000 0.907 277 D CB 0.826 41.653 40.800 0.045 0.000 1.107 277 D HN 0.184 nan 8.370 nan 0.000 0.495 278 S N 3.924 119.643 115.700 0.030 0.000 2.469 278 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 278 S C 1.479 176.101 174.600 0.035 0.000 0.998 278 S CA 0.635 58.853 58.200 0.030 0.000 0.957 278 S CB 0.013 63.230 63.200 0.027 0.000 0.764 278 S HN 0.523 nan 8.310 nan 0.000 0.514 279 R N 0.339 120.864 120.500 0.041 0.000 2.276 279 R HA 0.269 4.608 4.340 -0.000 0.000 0.196 279 R C -0.324 176.009 176.300 0.055 0.000 0.961 279 R CA 0.109 56.240 56.100 0.052 0.000 1.024 279 R CB 0.080 30.414 30.300 0.057 0.000 0.940 279 R HN 0.277 nan 8.270 nan 0.000 0.480 280 V N 2.066 122.003 119.914 0.038 0.000 2.408 280 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 280 V C 1.373 177.453 176.094 -0.023 0.000 1.047 280 V CA 0.051 62.355 62.300 0.008 0.000 0.937 280 V CB 1.224 33.053 31.823 0.011 0.000 0.999 280 V HN 0.211 nan 8.190 nan 0.000 0.472 281 I N 3.514 124.037 120.570 -0.078 0.000 2.584 281 I HA 0.196 4.366 4.170 -0.000 0.000 0.255 281 I C 1.045 177.067 176.117 -0.159 0.000 1.145 281 I CA 1.003 62.226 61.300 -0.129 0.000 1.462 281 I CB 0.158 38.019 38.000 -0.232 0.000 1.102 281 I HN 0.699 nan 8.210 nan 0.000 0.433 282 A N 1.047 123.763 122.820 -0.174 0.000 2.594 282 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 282 A C -1.254 176.339 177.584 0.015 0.000 1.061 282 A CA -0.540 51.465 52.037 -0.054 0.000 0.689 282 A CB 1.396 20.334 19.000 -0.103 0.000 1.280 282 A HN 0.212 nan 8.150 nan 0.000 0.406 283 Q N 0.089 119.957 119.800 0.114 0.000 2.391 283 Q HA 0.725 5.064 4.340 -0.000 0.000 0.279 283 Q C -0.563 175.551 176.000 0.189 0.000 1.028 283 Q CA -0.540 55.343 55.803 0.133 0.000 0.836 283 Q CB 1.697 30.472 28.738 0.062 0.000 1.414 283 Q HN 1.004 nan 8.270 nan 0.000 0.397 284 T N -1.402 113.292 114.554 0.233 0.000 2.897 284 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 284 T C 0.142 174.939 174.700 0.162 0.000 0.981 284 T CA -0.773 61.441 62.100 0.190 0.000 0.973 284 T CB 1.123 70.118 68.868 0.213 0.000 1.092 284 T HN 0.764 nan 8.240 nan 0.000 0.543 285 K N 0.242 120.724 120.400 0.137 0.000 2.149 285 K HA 0.416 4.736 4.320 -0.000 0.000 0.245 285 K C -0.396 176.306 176.600 0.170 0.000 1.024 285 K CA -0.953 55.412 56.287 0.129 0.000 0.899 285 K CB 0.262 32.820 32.500 0.097 0.000 1.038 285 K HN 0.454 nan 8.250 nan 0.000 0.496 286 L N 2.623 123.948 121.223 0.170 0.000 2.367 286 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 286 L C -0.381 176.595 176.870 0.177 0.000 1.129 286 L CA -0.013 54.954 54.840 0.212 0.000 0.839 286 L CB 0.318 42.517 42.059 0.233 0.000 1.133 286 L HN 0.691 nan 8.230 nan 0.000 0.453 287 I N 1.528 122.218 120.570 0.200 0.000 2.785 287 I HA 0.936 5.106 4.170 -0.000 0.000 0.302 287 I C 0.139 176.341 176.117 0.142 0.000 1.069 287 I CA -0.681 60.715 61.300 0.160 0.000 1.045 287 I CB 1.970 40.081 38.000 0.184 0.000 1.236 287 I HN 0.598 nan 8.210 nan 0.000 0.429 288 G N 1.658 110.458 108.800 0.001 0.000 2.887 288 G HA2 0.525 4.485 3.960 -0.000 0.000 0.277 288 G HA3 0.525 4.485 3.960 -0.000 0.000 0.277 288 G C -0.546 174.049 174.900 -0.509 0.000 1.346 288 G CA -0.601 44.350 45.100 -0.248 0.000 1.058 288 G HN 0.937 nan 8.290 nan 0.000 0.535 289 S N -1.320 113.909 115.700 -0.784 0.000 2.558 289 S HA 0.374 4.844 4.470 -0.000 0.000 0.293 289 S C 1.454 175.945 174.600 -0.181 0.000 1.292 289 S CA 0.774 58.630 58.200 -0.572 0.000 1.063 289 S CB 0.711 63.707 63.200 -0.339 0.000 0.831 289 S HN 2.517 nan 8.310 nan 0.000 0.499 290 G N 1.791 110.564 108.800 -0.046 0.000 2.205 290 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.261 290 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.261 290 G C -0.111 174.803 174.900 0.024 0.000 0.980 290 G CA 0.429 45.532 45.100 0.005 0.000 0.632 290 G HN 0.825 nan 8.290 nan 0.000 0.533 291 E N 0.158 120.379 120.200 0.035 0.000 2.292 291 E HA 0.660 5.010 4.350 -0.000 0.000 0.258 291 E C 0.307 176.959 176.600 0.086 0.000 1.115 291 E CA -0.360 56.070 56.400 0.051 0.000 0.929 291 E CB 0.892 30.620 29.700 0.046 0.000 1.161 291 E HN 0.548 nan 8.360 nan 0.000 0.453 292 K N 0.361 120.803 120.400 0.070 0.000 2.556 292 K HA 0.601 4.921 4.320 -0.000 0.000 0.274 292 K C -1.815 174.819 176.600 0.056 0.000 0.966 292 K CA -0.834 55.493 56.287 0.066 0.000 0.865 292 K CB 2.227 34.749 32.500 0.036 0.000 1.444 292 K HN 0.378 nan 8.250 nan 0.000 0.433 293 D N -0.139 120.291 120.400 0.050 0.000 2.654 293 D HA 0.453 5.093 4.640 -0.000 0.000 0.231 293 D C -1.642 174.660 176.300 0.004 0.000 1.239 293 D CA -0.219 53.804 54.000 0.039 0.000 0.790 293 D CB 2.638 43.482 40.800 0.073 0.000 1.480 293 D HN 0.583 nan 8.370 nan 0.000 0.442 294 S N 0.261 115.954 115.700 -0.012 0.000 2.568 294 S HA 0.797 5.267 4.470 -0.000 0.000 0.293 294 S C -1.440 173.147 174.600 -0.023 0.000 1.089 294 S CA -0.755 57.412 58.200 -0.056 0.000 0.945 294 S CB 1.979 65.129 63.200 -0.082 0.000 1.077 294 S HN 0.425 nan 8.310 nan 0.000 0.485 295 V N 1.845 121.736 119.914 -0.040 0.000 2.888 295 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 295 V C -1.109 175.003 176.094 0.031 0.000 1.114 295 V CA -0.111 62.211 62.300 0.038 0.000 0.940 295 V CB 2.319 34.223 31.823 0.135 0.000 1.021 295 V HN 0.953 nan 8.190 nan 0.000 0.426 296 T N 7.096 121.685 114.554 0.059 0.000 2.856 296 T HA 0.802 5.152 4.350 -0.000 0.000 0.283 296 T C -0.878 173.925 174.700 0.171 0.000 1.008 296 T CA -0.135 61.974 62.100 0.015 0.000 0.997 296 T CB 1.220 70.049 68.868 -0.065 0.000 0.992 296 T HN 0.727 nan 8.240 nan 0.000 0.454 297 F N -0.885 119.096 119.950 0.051 0.000 2.664 297 F HA 0.710 5.237 4.527 -0.000 0.000 0.317 297 F C -0.956 174.876 175.800 0.054 0.000 1.108 297 F CA -1.415 56.619 58.000 0.058 0.000 0.957 297 F CB 0.952 39.999 39.000 0.078 0.000 1.365 297 F HN 0.207 nan 8.300 nan 0.000 0.475 298 D N 1.438 121.961 120.400 0.204 0.000 2.312 298 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 298 D C 1.153 177.533 176.300 0.134 0.000 1.150 298 D CA -0.145 53.906 54.000 0.086 0.000 0.870 298 D CB 2.317 43.170 40.800 0.089 0.000 1.153 298 D HN 0.476 nan 8.370 nan 0.000 0.457 299 V N 2.496 122.417 119.914 0.011 0.000 2.720 299 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 299 V C 2.372 178.506 176.094 0.066 0.000 1.082 299 V CA 1.966 64.288 62.300 0.037 0.000 1.101 299 V CB -0.592 31.215 31.823 -0.027 0.000 0.693 299 V HN 0.622 nan 8.190 nan 0.000 0.479 300 S N 0.001 115.736 115.700 0.060 0.000 2.465 300 S HA -0.217 4.253 4.470 -0.000 0.000 0.241 300 S C 1.772 176.414 174.600 0.069 0.000 1.000 300 S CA 1.174 59.408 58.200 0.056 0.000 0.964 300 S CB -0.448 62.780 63.200 0.047 0.000 0.763 300 S HN 0.659 nan 8.310 nan 0.000 0.512 301 K N 0.506 120.960 120.400 0.091 0.000 2.432 301 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 301 K C 0.034 176.651 176.600 0.027 0.000 1.038 301 K CA 0.269 56.598 56.287 0.070 0.000 0.986 301 K CB -0.225 32.323 32.500 0.079 0.000 0.782 301 K HN 0.451 nan 8.250 nan 0.000 0.485 302 L N 1.986 123.213 121.223 0.007 0.000 2.276 302 L HA 0.199 4.539 4.340 -0.000 0.000 0.286 302 L C -0.092 176.869 176.870 0.151 0.000 1.061 302 L CA -0.496 54.322 54.840 -0.037 0.000 0.807 302 L CB 0.924 42.904 42.059 -0.133 0.000 1.177 302 L HN -0.121 nan 8.230 nan 0.000 0.429 303 K N 2.323 122.913 120.400 0.317 0.000 2.276 303 K HA 0.150 4.470 4.320 -0.000 0.000 0.283 303 K C -0.177 176.540 176.600 0.194 0.000 1.044 303 K CA -0.492 55.922 56.287 0.212 0.000 0.944 303 K CB 0.977 33.580 32.500 0.171 0.000 1.012 303 K HN 0.386 nan 8.250 nan 0.000 0.472 304 E N 0.879 121.148 120.200 0.116 0.000 2.465 304 E HA -0.021 4.329 4.350 -0.000 0.000 0.260 304 E C 0.944 177.586 176.600 0.070 0.000 0.980 304 E CA 1.671 58.125 56.400 0.089 0.000 0.927 304 E CB 0.263 29.997 29.700 0.057 0.000 0.934 304 E HN 0.716 nan 8.360 nan 0.000 0.459 305 G N 3.123 111.960 108.800 0.062 0.000 2.234 305 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 305 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 305 G C 0.301 175.194 174.900 -0.012 0.000 0.987 305 G CA 0.520 45.635 45.100 0.026 0.000 0.625 305 G HN 0.612 nan 8.290 nan 0.000 0.532 306 E N 1.055 121.239 120.200 -0.027 0.000 2.390 306 E HA 0.478 4.828 4.350 -0.000 0.000 0.261 306 E C 0.418 176.819 176.600 -0.331 0.000 1.076 306 E CA -0.183 56.086 56.400 -0.218 0.000 0.905 306 E CB 0.362 29.864 29.700 -0.329 0.000 0.984 306 E HN 0.236 nan 8.360 nan 0.000 0.427 307 Q N 2.780 122.360 119.800 -0.366 0.000 2.322 307 Q HA 0.197 4.537 4.340 -0.000 0.000 0.256 307 Q C -1.077 174.688 176.000 -0.392 0.000 0.960 307 Q CA -0.103 55.553 55.803 -0.245 0.000 0.934 307 Q CB 0.661 29.334 28.738 -0.109 0.000 1.200 307 Q HN 0.490 nan 8.270 nan 0.000 0.435 308 Y N 1.336 121.690 120.300 0.089 0.000 2.409 308 Y HA 0.515 5.065 4.550 -0.000 0.000 0.339 308 Y C 0.384 176.340 175.900 0.093 0.000 1.033 308 Y CA -0.583 57.563 58.100 0.077 0.000 1.094 308 Y CB 1.630 40.126 38.460 0.060 0.000 1.210 308 Y HN 0.399 nan 8.280 nan 0.000 0.456 309 M N 4.015 123.747 119.600 0.219 0.000 2.464 309 M HA 0.469 4.949 4.480 -0.000 0.000 0.308 309 M C -1.347 175.008 176.300 0.092 0.000 1.127 309 M CA -0.823 54.525 55.300 0.079 0.000 0.913 309 M CB 2.173 34.790 32.600 0.029 0.000 1.689 309 M HN 0.620 nan 8.290 nan 0.000 0.445 310 F N 1.248 121.133 119.950 -0.109 0.000 2.507 310 F HA 0.982 5.509 4.527 -0.000 0.000 0.327 310 F C -1.121 174.577 175.800 -0.170 0.000 1.068 310 F CA -1.099 56.571 58.000 -0.549 0.000 0.965 310 F CB 1.038 39.554 39.000 -0.807 0.000 1.192 310 F HN 0.526 nan 8.300 nan 0.000 0.476 311 F N -0.199 119.674 119.950 -0.128 0.000 2.770 311 F HA 0.510 5.037 4.527 -0.000 0.000 0.313 311 F C -1.532 174.405 175.800 0.229 0.000 1.154 311 F CA -1.891 56.164 58.000 0.092 0.000 0.923 311 F CB 0.262 39.230 39.000 -0.054 0.000 1.301 311 F HN 0.862 nan 8.300 nan 0.000 0.449 312 C N 1.666 121.249 119.300 0.471 0.000 2.350 312 C HA 0.654 5.114 4.460 -0.000 0.000 0.348 312 C C 1.393 176.605 174.990 0.370 0.000 1.260 312 C CA 0.669 59.907 59.018 0.367 0.000 1.966 312 C CB 0.566 28.448 27.740 0.237 0.000 2.380 312 C HN 1.054 nan 8.230 nan 0.000 0.535 313 T N 2.257 117.001 114.554 0.317 0.000 3.105 313 T HA 0.184 4.534 4.350 -0.000 0.000 0.253 313 T C 0.229 174.964 174.700 0.057 0.000 1.047 313 T CA -0.259 61.981 62.100 0.232 0.000 0.944 313 T CB -0.381 68.641 68.868 0.257 0.000 1.016 313 T HN 0.622 nan 8.240 nan 0.000 0.544 314 F N 3.728 123.578 119.950 -0.166 0.000 2.602 314 F HA 0.305 4.832 4.527 -0.000 0.000 0.367 314 F C -2.276 173.132 175.800 -0.655 0.000 1.126 314 F CA -2.131 55.494 58.000 -0.625 0.000 1.321 314 F CB 0.346 38.889 39.000 -0.762 0.000 1.094 314 F HN -0.019 nan 8.300 nan 0.000 0.594 315 P HA 0.094 nan 4.420 nan 0.000 0.260 315 P C 0.454 177.692 177.300 -0.103 0.000 1.172 315 P CA 1.851 64.656 63.100 -0.491 0.000 0.760 315 P CB 0.266 31.592 31.700 -0.623 0.000 0.773 316 G N 2.409 111.204 108.800 -0.009 0.000 2.284 316 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.261 316 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.261 316 G C 1.163 176.186 174.900 0.205 0.000 0.997 316 G CA 0.404 45.561 45.100 0.094 0.000 0.621 316 G HN 0.675 nan 8.290 nan 0.000 0.534 317 H N 0.947 120.062 119.070 0.075 0.000 2.423 317 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 317 H C 2.895 178.219 175.328 -0.007 0.000 1.075 317 H CA 1.391 57.466 56.048 0.045 0.000 1.342 317 H CB 0.128 29.944 29.762 0.091 0.000 1.395 317 H HN 0.669 nan 8.280 nan 0.000 0.530 318 S N 0.681 116.459 115.700 0.130 0.000 2.507 318 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 318 S C 2.256 176.849 174.600 -0.011 0.000 0.988 318 S CA 0.455 58.686 58.200 0.052 0.000 0.944 318 S CB -0.061 63.133 63.200 -0.009 0.000 0.762 318 S HN 0.421 nan 8.310 nan 0.000 0.526 319 A N 1.137 123.953 122.820 -0.006 0.000 1.978 319 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 319 A C 2.134 179.698 177.584 -0.033 0.000 1.170 319 A CA 1.646 53.668 52.037 -0.025 0.000 0.636 319 A CB -0.465 18.527 19.000 -0.014 0.000 0.810 319 A HN 0.551 nan 8.150 nan 0.000 0.448 320 L N -2.080 119.118 121.223 -0.042 0.000 2.547 320 L HA 0.414 4.754 4.340 -0.000 0.000 0.218 320 L C 0.946 177.784 176.870 -0.054 0.000 1.048 320 L CA 0.619 55.425 54.840 -0.055 0.000 0.859 320 L CB -0.138 41.869 42.059 -0.086 0.000 1.128 320 L HN 0.301 nan 8.230 nan 0.000 0.483 321 M N 2.729 122.276 119.600 -0.089 0.000 3.213 321 M HA 0.221 4.701 4.480 -0.000 0.000 0.275 321 M C -0.660 175.724 176.300 0.140 0.000 1.424 321 M CA 0.239 55.464 55.300 -0.124 0.000 1.561 321 M CB -0.503 31.809 32.600 -0.480 0.000 1.109 321 M HN 0.091 nan 8.290 nan 0.000 0.552 322 K N 0.200 120.660 120.400 0.100 0.000 2.568 322 K HA 0.897 5.217 4.320 -0.000 0.000 0.273 322 K C -1.019 175.301 176.600 -0.466 0.000 0.951 322 K CA -1.049 55.163 56.287 -0.125 0.000 0.854 322 K CB 2.036 34.461 32.500 -0.126 0.000 1.424 322 K HN 0.367 nan 8.250 nan 0.000 0.427 323 G N 0.707 108.838 108.800 -1.115 0.000 2.606 323 G HA2 0.417 4.377 3.960 -0.000 0.000 0.300 323 G HA3 0.417 4.377 3.960 -0.000 0.000 0.300 323 G C -1.723 172.607 174.900 -0.951 0.000 1.360 323 G CA -0.715 43.739 45.100 -1.075 0.000 0.783 323 G HN 0.579 nan 8.290 nan 0.000 0.484 324 H N -0.700 118.297 119.070 -0.122 0.000 2.472 324 H HA 0.578 5.134 4.556 -0.000 0.000 0.338 324 H C -0.920 174.596 175.328 0.314 0.000 1.133 324 H CA -0.334 55.763 56.048 0.083 0.000 1.216 324 H CB 2.642 32.442 29.762 0.063 0.000 1.497 324 H HN 0.376 nan 8.280 nan 0.000 0.500 325 L N 2.600 124.074 121.223 0.420 0.000 2.349 325 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 325 L C -0.355 176.677 176.870 0.270 0.000 0.996 325 L CA -0.373 54.679 54.840 0.354 0.000 0.825 325 L CB 1.416 43.684 42.059 0.349 0.000 1.243 325 L HN 0.757 nan 8.230 nan 0.000 0.412 326 T N 1.932 116.589 114.554 0.171 0.000 2.907 326 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 326 T C -0.399 174.330 174.700 0.048 0.000 1.043 326 T CA -0.866 61.313 62.100 0.131 0.000 1.003 326 T CB 1.466 70.396 68.868 0.104 0.000 1.084 326 T HN 0.434 nan 8.240 nan 0.000 0.483 327 L N 2.114 123.369 121.223 0.054 0.000 2.331 327 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 327 L C 0.825 177.704 176.870 0.016 0.000 1.106 327 L CA -0.662 54.186 54.840 0.013 0.000 0.824 327 L CB 0.818 42.898 42.059 0.035 0.000 1.142 327 L HN 0.709 nan 8.230 nan 0.000 0.443 328 K N 0.000 120.400 120.400 -0.001 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.293 56.287 0.010 0.000 0.838 328 K CB 0.000 32.506 32.500 0.010 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543