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 3p7f_1_C DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS VRFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVPSX XXXW 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 3.954 3.960 -0.009 0.000 0.244 198 G C 0.000 175.099 174.900 0.332 0.000 0.946 198 G CA 0.000 45.279 45.100 0.298 0.000 0.502 199 W N 2.000 123.494 121.300 0.323 0.000 2.238 199 W HA 0.576 5.232 4.660 -0.008 0.000 0.321 199 W C 0.797 177.653 176.519 0.561 0.000 1.293 199 W CA -0.314 57.307 57.345 0.460 0.000 1.204 199 W CB 1.099 30.771 29.460 0.354 0.000 1.167 199 W HN 0.303 nan 8.180 nan 0.000 0.553 200 K N 1.938 122.810 120.400 0.787 0.000 2.098 200 K HA 0.365 4.680 4.320 -0.009 0.000 0.261 200 K C -1.284 175.737 176.600 0.701 0.000 0.987 200 K CA -1.018 55.664 56.287 0.658 0.000 0.916 200 K CB 1.241 34.062 32.500 0.536 0.000 1.039 200 K HN 0.403 nan 8.250 nan 0.000 0.455 201 Y N 2.060 122.499 120.300 0.230 0.000 2.364 201 Y HA 0.499 5.043 4.550 -0.011 0.000 0.340 201 Y C -1.650 174.184 175.900 -0.110 0.000 0.975 201 Y CA -1.223 56.773 58.100 -0.174 0.000 1.089 201 Y CB 0.892 39.032 38.460 -0.533 0.000 1.192 201 Y HN 0.523 nan 8.280 nan 0.000 0.454 202 F N 6.381 125.710 119.950 -1.035 0.000 2.689 202 F HA 0.354 4.877 4.527 -0.006 0.000 0.332 202 F C -0.650 174.612 175.800 -0.897 0.000 1.209 202 F CA -1.246 56.113 58.000 -1.069 0.000 1.028 202 F CB 1.056 39.063 39.000 -1.656 0.000 1.291 202 F HN 0.639 nan 8.300 nan 0.000 0.500 203 K N 4.963 124.512 120.400 -1.419 0.000 3.451 203 K HA -0.183 4.131 4.320 -0.009 0.000 0.273 203 K C 0.865 177.113 176.600 -0.587 0.000 0.944 203 K CA 1.024 56.722 56.287 -0.982 0.000 0.734 203 K CB -1.522 30.298 32.500 -1.134 0.000 1.437 203 K HN 1.507 nan 8.250 nan 0.000 0.454 204 G N -0.512 107.945 108.800 -0.570 0.000 2.179 204 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.260 204 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.260 204 G C -0.209 174.677 174.900 -0.023 0.000 0.977 204 G CA 0.265 45.315 45.100 -0.083 0.000 0.641 204 G HN 0.475 nan 8.290 nan 0.000 0.533 205 N N -0.710 117.842 118.700 -0.248 0.000 2.229 205 N HA 0.661 5.395 4.740 -0.009 0.000 0.298 205 N C -1.189 174.272 175.510 -0.081 0.000 1.114 205 N CA -0.423 52.570 53.050 -0.094 0.000 0.776 205 N CB 1.412 39.802 38.487 -0.161 0.000 1.501 205 N HN -0.011 nan 8.380 nan 0.000 0.474 206 F N 1.299 121.347 119.950 0.163 0.000 2.397 206 F HA 0.449 4.970 4.527 -0.010 0.000 0.331 206 F C -0.230 175.798 175.800 0.379 0.000 1.090 206 F CA -0.216 58.034 58.000 0.416 0.000 1.065 206 F CB 0.872 40.105 39.000 0.388 0.000 1.184 206 F HN 0.318 nan 8.300 nan 0.000 0.499 207 Y N 1.564 122.382 120.300 0.863 0.000 2.442 207 Y HA 0.366 4.910 4.550 -0.010 0.000 0.344 207 Y C -1.241 174.852 175.900 0.322 0.000 0.976 207 Y CA -1.141 57.295 58.100 0.560 0.000 1.040 207 Y CB 1.707 40.487 38.460 0.533 0.000 1.228 207 Y HN 0.461 nan 8.280 nan 0.000 0.451 208 Y N 3.628 123.779 120.300 -0.249 0.000 2.328 208 Y HA 0.527 5.071 4.550 -0.010 0.000 0.333 208 Y C -1.685 173.948 175.900 -0.444 0.000 0.958 208 Y CA -1.673 56.027 58.100 -0.666 0.000 1.167 208 Y CB 0.536 38.108 38.460 -1.480 0.000 1.151 208 Y HN 0.542 nan 8.280 nan 0.000 0.470 209 F N 5.351 124.867 119.950 -0.723 0.000 2.303 209 F HA 0.254 4.774 4.527 -0.010 0.000 0.368 209 F C 0.774 176.078 175.800 -0.826 0.000 1.105 209 F CA -0.630 57.012 58.000 -0.596 0.000 1.153 209 F CB 0.702 39.432 39.000 -0.451 0.000 1.362 209 F HN 0.555 nan 8.300 nan 0.000 0.511 210 S N 3.498 118.703 115.700 -0.824 0.000 2.569 210 S HA 0.153 4.618 4.470 -0.009 0.000 0.274 210 S C 0.659 174.985 174.600 -0.458 0.000 1.353 210 S CA -0.383 57.265 58.200 -0.921 0.000 1.023 210 S CB 0.784 62.997 63.200 -1.646 0.000 0.876 210 S HN 0.687 nan 8.310 nan 0.000 0.540 211 L N 0.934 121.953 121.223 -0.340 0.000 2.664 211 L HA 0.458 4.793 4.340 -0.009 0.000 0.233 211 L C -0.090 176.704 176.870 -0.127 0.000 1.113 211 L CA 0.053 54.786 54.840 -0.178 0.000 0.896 211 L CB -0.094 41.897 42.059 -0.113 0.000 1.163 211 L HN 0.583 nan 8.230 nan 0.000 0.497 212 I N 1.357 121.846 120.570 -0.134 0.000 2.474 212 I HA 0.353 4.518 4.170 -0.009 0.000 0.294 212 I C -2.398 173.748 176.117 0.048 0.000 1.005 212 I CA -2.019 59.265 61.300 -0.027 0.000 1.113 212 I CB 2.346 40.359 38.000 0.022 0.000 1.289 212 I HN -0.239 nan 8.210 nan 0.000 0.436 213 P HA 0.405 nan 4.420 nan 0.000 0.282 213 P C -1.311 176.111 177.300 0.203 0.000 1.249 213 P CA -0.564 62.621 63.100 0.142 0.000 0.806 213 P CB 1.497 33.216 31.700 0.032 0.000 0.984 214 K N -0.137 120.446 120.400 0.305 0.000 2.495 214 K HA 0.449 4.764 4.320 -0.009 0.000 0.268 214 K C 0.087 176.879 176.600 0.320 0.000 1.008 214 K CA -0.694 55.711 56.287 0.196 0.000 0.882 214 K CB 1.598 34.105 32.500 0.012 0.000 1.443 214 K HN 0.460 nan 8.250 nan 0.000 0.447 215 T N -2.508 112.176 114.554 0.217 0.000 2.802 215 T HA -0.001 4.344 4.350 -0.009 0.000 0.305 215 T C 0.974 175.714 174.700 0.067 0.000 1.053 215 T CA -0.254 62.012 62.100 0.277 0.000 1.058 215 T CB 0.449 69.424 68.868 0.178 0.000 0.988 215 T HN 0.769 nan 8.240 nan 0.000 0.539 216 W N 0.718 121.748 121.300 -0.449 0.000 2.335 216 W HA -0.184 4.470 4.660 -0.009 0.000 0.311 216 W C 2.143 178.464 176.519 -0.330 0.000 1.213 216 W CA 1.424 58.239 57.345 -0.885 0.000 1.274 216 W CB -0.518 28.267 29.460 -1.125 0.000 1.148 216 W HN 0.855 nan 8.180 nan 0.000 0.498 217 Y N 0.610 120.952 120.300 0.071 0.000 2.263 217 Y HA -0.123 4.421 4.550 -0.009 0.000 0.292 217 Y C 2.599 178.424 175.900 -0.124 0.000 1.130 217 Y CA 2.193 60.317 58.100 0.040 0.000 1.179 217 Y CB -0.831 37.731 38.460 0.170 0.000 0.998 217 Y HN -0.178 nan 8.280 nan 0.000 0.532 218 S N 0.215 115.802 115.700 -0.189 0.000 2.382 218 S HA -0.204 4.261 4.470 -0.009 0.000 0.228 218 S C 2.252 176.609 174.600 -0.404 0.000 1.027 218 S CA 1.026 59.073 58.200 -0.254 0.000 0.991 218 S CB -0.709 62.442 63.200 -0.081 0.000 0.823 218 S HN 0.624 nan 8.310 nan 0.000 0.469 219 A N 1.506 123.995 122.820 -0.552 0.000 1.877 219 A HA -0.135 4.180 4.320 -0.009 0.000 0.216 219 A C 2.024 179.183 177.584 -0.708 0.000 1.186 219 A CA 1.909 53.354 52.037 -0.986 0.000 0.620 219 A CB -0.728 17.656 19.000 -1.027 0.000 0.822 219 A HN 0.461 nan 8.150 nan 0.000 0.443 220 E N 0.233 120.009 120.200 -0.706 0.000 2.085 220 E HA -0.238 4.106 4.350 -0.009 0.000 0.194 220 E C 2.092 178.430 176.600 -0.437 0.000 0.994 220 E CA 2.046 58.097 56.400 -0.581 0.000 0.801 220 E CB -0.380 28.911 29.700 -0.681 0.000 0.743 220 E HN 0.709 nan 8.360 nan 0.000 0.453 221 Q N -1.137 118.332 119.800 -0.551 0.000 2.119 221 Q HA -0.128 4.207 4.340 -0.009 0.000 0.201 221 Q C 2.091 177.959 176.000 -0.221 0.000 0.972 221 Q CA 1.330 56.891 55.803 -0.404 0.000 0.847 221 Q CB -0.274 28.195 28.738 -0.448 0.000 0.903 221 Q HN 0.407 nan 8.270 nan 0.000 0.433 222 F N 0.495 120.251 119.950 -0.322 0.000 2.134 222 F HA -0.283 4.238 4.527 -0.009 0.000 0.299 222 F C 2.199 177.922 175.800 -0.129 0.000 1.097 222 F CA 1.259 59.142 58.000 -0.195 0.000 1.264 222 F CB -0.205 38.683 39.000 -0.186 0.000 1.001 222 F HN 0.070 nan 8.300 nan 0.000 0.479 223 c N -0.401 118.251 118.600 0.087 0.000 2.429 223 c HA -0.138 4.427 4.570 -0.009 0.000 0.277 223 c C 2.788 176.798 174.090 -0.134 0.000 1.262 223 c CA 1.017 57.387 56.329 0.067 0.000 1.733 223 c CB -1.156 41.396 42.510 0.070 0.000 2.010 223 c HN 0.424 nan 8.230 nan 0.000 0.483 224 V N 1.893 121.672 119.914 -0.224 0.000 2.358 224 V HA -0.181 3.934 4.120 -0.009 0.000 0.246 224 V C 2.659 178.619 176.094 -0.223 0.000 1.047 224 V CA 2.384 64.524 62.300 -0.267 0.000 1.035 224 V CB -1.030 30.655 31.823 -0.230 0.000 0.658 224 V HN 0.754 nan 8.190 nan 0.000 0.452 225 S N 0.751 116.305 115.700 -0.244 0.000 2.440 225 S HA -0.204 4.261 4.470 -0.009 0.000 0.238 225 S C 1.638 176.073 174.600 -0.276 0.000 1.010 225 S CA 1.122 59.166 58.200 -0.260 0.000 0.972 225 S CB -0.338 62.670 63.200 -0.320 0.000 0.774 225 S HN 0.597 nan 8.310 nan 0.000 0.501 226 R N 0.985 121.314 120.500 -0.285 0.000 2.552 226 R HA 0.292 4.627 4.340 -0.009 0.000 0.314 226 R C -0.040 176.168 176.300 -0.152 0.000 1.041 226 R CA 0.195 56.173 56.100 -0.202 0.000 1.076 226 R CB -0.956 29.274 30.300 -0.117 0.000 1.290 226 R HN 0.515 nan 8.270 nan 0.000 0.563 227 N N 0.837 119.436 118.700 -0.167 0.000 2.780 227 N HA -0.186 4.548 4.740 -0.009 0.000 0.248 227 N C -0.912 174.513 175.510 -0.141 0.000 1.102 227 N CA 0.995 53.950 53.050 -0.158 0.000 0.697 227 N CB -0.638 37.754 38.487 -0.159 0.000 1.028 227 N HN 0.542 nan 8.380 nan 0.000 0.554 228 S N -2.201 113.403 115.700 -0.160 0.000 2.819 228 S HA 0.685 5.149 4.470 -0.009 0.000 0.299 228 S C -1.082 173.349 174.600 -0.281 0.000 1.192 228 S CA -0.944 57.209 58.200 -0.078 0.000 0.847 228 S CB 2.354 65.664 63.200 0.183 0.000 1.224 228 S HN 0.194 nan 8.310 nan 0.000 0.537 229 H N -0.610 118.513 119.070 0.089 0.000 3.012 229 H HA 0.442 4.992 4.556 -0.010 0.000 0.367 229 H C -0.915 174.452 175.328 0.065 0.000 1.211 229 H CA -0.662 55.417 56.048 0.052 0.000 1.139 229 H CB 1.414 31.212 29.762 0.060 0.000 1.838 229 H HN 0.564 nan 8.280 nan 0.000 0.550 230 L N 1.640 122.949 121.223 0.143 0.000 2.578 230 L HA -0.062 4.273 4.340 -0.009 0.000 0.279 230 L C 1.251 178.227 176.870 0.177 0.000 1.227 230 L CA 0.664 55.569 54.840 0.108 0.000 0.900 230 L CB 0.223 42.239 42.059 -0.072 0.000 1.144 230 L HN 0.530 nan 8.230 nan 0.000 0.496 231 T N 2.734 117.381 114.554 0.154 0.000 2.928 231 T HA 0.097 4.442 4.350 -0.009 0.000 0.305 231 T C 0.500 175.209 174.700 0.015 0.000 1.035 231 T CA -0.575 61.585 62.100 0.101 0.000 1.145 231 T CB 0.309 69.275 68.868 0.164 0.000 0.963 231 T HN 0.758 nan 8.240 nan 0.000 0.545 232 S N 3.108 118.676 115.700 -0.219 0.000 2.645 232 S HA 0.674 5.138 4.470 -0.009 0.000 0.266 232 S C -0.578 173.555 174.600 -0.778 0.000 1.258 232 S CA -0.876 56.757 58.200 -0.945 0.000 0.990 232 S CB 1.291 63.921 63.200 -0.949 0.000 0.967 232 S HN 0.600 nan 8.310 nan 0.000 0.556 233 V N 1.162 120.397 119.914 -1.132 0.000 2.567 233 V HA 0.510 4.624 4.120 -0.009 0.000 0.298 233 V C 0.232 176.203 176.094 -0.205 0.000 1.047 233 V CA -0.265 61.818 62.300 -0.362 0.000 0.880 233 V CB 1.409 33.234 31.823 0.003 0.000 1.009 233 V HN 1.191 nan 8.190 nan 0.000 0.429 234 T N -1.248 113.246 114.554 -0.099 0.000 3.209 234 T HA 0.381 4.725 4.350 -0.009 0.000 0.295 234 T C 0.211 174.976 174.700 0.108 0.000 0.977 234 T CA 0.308 62.426 62.100 0.029 0.000 0.922 234 T CB 0.282 69.130 68.868 -0.032 0.000 1.152 234 T HN 0.934 nan 8.240 nan 0.000 0.527 235 S N -0.482 115.277 115.700 0.098 0.000 2.570 235 S HA 0.461 4.926 4.470 -0.009 0.000 0.270 235 S C 0.362 175.064 174.600 0.169 0.000 1.149 235 S CA -0.827 57.468 58.200 0.158 0.000 0.837 235 S CB 1.788 65.056 63.200 0.114 0.000 1.124 235 S HN 0.040 nan 8.310 nan 0.000 0.465 236 E N 1.375 121.729 120.200 0.257 0.000 2.085 236 E HA -0.146 4.198 4.350 -0.009 0.000 0.194 236 E C 1.907 178.583 176.600 0.127 0.000 0.994 236 E CA 1.850 58.402 56.400 0.252 0.000 0.801 236 E CB -0.300 29.529 29.700 0.215 0.000 0.743 236 E HN 0.794 nan 8.360 nan 0.000 0.453 237 S N 0.990 116.767 115.700 0.129 0.000 2.419 237 S HA -0.203 4.261 4.470 -0.009 0.000 0.233 237 S C 1.912 176.549 174.600 0.062 0.000 1.016 237 S CA 1.185 59.470 58.200 0.142 0.000 0.974 237 S CB -0.174 63.193 63.200 0.277 0.000 0.786 237 S HN 0.273 nan 8.310 nan 0.000 0.492 238 E N 1.139 121.395 120.200 0.092 0.000 2.076 238 E HA -0.182 4.162 4.350 -0.009 0.000 0.190 238 E C 2.259 178.796 176.600 -0.105 0.000 0.979 238 E CA 0.844 57.250 56.400 0.010 0.000 0.807 238 E CB -0.138 29.627 29.700 0.108 0.000 0.761 238 E HN 0.513 nan 8.360 nan 0.000 0.454 239 Q N 1.245 120.964 119.800 -0.136 0.000 2.061 239 Q HA -0.247 4.087 4.340 -0.009 0.000 0.204 239 Q C 1.929 177.889 176.000 -0.067 0.000 0.984 239 Q CA 2.264 57.983 55.803 -0.140 0.000 0.846 239 Q CB -0.167 28.343 28.738 -0.379 0.000 0.902 239 Q HN 0.333 nan 8.270 nan 0.000 0.421 240 E N -0.978 119.152 120.200 -0.116 0.000 2.038 240 E HA -0.237 4.108 4.350 -0.009 0.000 0.195 240 E C 1.783 178.010 176.600 -0.622 0.000 1.000 240 E CA 1.335 57.497 56.400 -0.396 0.000 0.803 240 E CB -0.435 29.148 29.700 -0.195 0.000 0.750 240 E HN 0.482 nan 8.360 nan 0.000 0.448 241 F N 1.347 120.902 119.950 -0.657 0.000 2.091 241 F HA -0.224 4.299 4.527 -0.007 0.000 0.299 241 F C 1.901 177.331 175.800 -0.617 0.000 1.103 241 F CA 1.628 59.136 58.000 -0.820 0.000 1.228 241 F CB -0.249 37.838 39.000 -1.523 0.000 0.984 241 F HN 0.037 nan 8.300 nan 0.000 0.477 242 L N -0.703 120.195 121.223 -0.541 0.000 2.072 242 L HA -0.207 4.127 4.340 -0.009 0.000 0.205 242 L C 2.564 179.269 176.870 -0.276 0.000 1.079 242 L CA 1.556 56.166 54.840 -0.384 0.000 0.752 242 L CB -1.115 40.886 42.059 -0.098 0.000 0.906 242 L HN 0.433 nan 8.230 nan 0.000 0.436 243 Y N -0.107 120.061 120.300 -0.220 0.000 2.337 243 Y HA -0.029 4.516 4.550 -0.009 0.000 0.293 243 Y C 2.222 177.997 175.900 -0.208 0.000 1.123 243 Y CA 0.510 58.519 58.100 -0.151 0.000 1.201 243 Y CB -0.654 37.756 38.460 -0.083 0.000 1.011 243 Y HN -0.083 nan 8.280 nan 0.000 0.545 244 K N 0.072 120.049 120.400 -0.706 0.000 2.148 244 K HA -0.065 4.249 4.320 -0.009 0.000 0.204 244 K C 1.806 178.122 176.600 -0.474 0.000 1.050 244 K CA 1.736 57.700 56.287 -0.538 0.000 0.942 244 K CB -0.175 31.951 32.500 -0.623 0.000 0.724 244 K HN 0.387 nan 8.250 nan 0.000 0.446 245 T N 0.741 114.879 114.554 -0.695 0.000 2.978 245 T HA 0.000 4.345 4.350 -0.009 0.000 0.262 245 T C 1.948 176.208 174.700 -0.735 0.000 1.063 245 T CA 0.911 62.478 62.100 -0.889 0.000 1.140 245 T CB -0.032 67.927 68.868 -1.515 0.000 0.886 245 T HN 0.235 nan 8.240 nan 0.000 0.470 246 A N 1.064 123.613 122.820 -0.450 0.000 2.024 246 A HA 0.301 4.616 4.320 -0.009 0.000 0.220 246 A C 2.151 179.747 177.584 0.020 0.000 1.164 246 A CA 1.383 53.335 52.037 -0.143 0.000 0.643 246 A CB -1.290 17.734 19.000 0.040 0.000 0.806 246 A HN 0.830 nan 8.150 nan 0.000 0.451 247 G N -2.444 106.319 108.800 -0.063 0.000 2.225 247 G HA2 0.123 4.077 3.960 -0.009 0.000 0.267 247 G HA3 0.123 4.077 3.960 -0.009 0.000 0.267 247 G C 1.493 176.405 174.900 0.020 0.000 1.024 247 G CA 1.029 46.107 45.100 -0.037 0.000 0.784 247 G HN 2.145 nan 8.290 nan 0.000 0.507 248 G N -2.153 106.681 108.800 0.057 0.000 2.175 248 G HA2 -0.188 3.766 3.960 -0.009 0.000 0.244 248 G HA3 -0.188 3.766 3.960 -0.009 0.000 0.244 248 G C 0.433 175.359 174.900 0.043 0.000 0.982 248 G CA 0.486 45.611 45.100 0.042 0.000 0.641 248 G HN 1.285 nan 8.290 nan 0.000 0.527 249 L N 0.770 122.045 121.223 0.087 0.000 2.399 249 L HA 0.635 4.970 4.340 -0.009 0.000 0.265 249 L C 0.959 177.843 176.870 0.022 0.000 1.089 249 L CA -1.153 53.700 54.840 0.022 0.000 0.802 249 L CB 1.156 43.197 42.059 -0.030 0.000 1.180 249 L HN 0.034 nan 8.230 nan 0.000 0.454 250 I N 1.183 121.657 120.570 -0.161 0.000 2.395 250 I HA 0.236 4.401 4.170 -0.009 0.000 0.289 250 I C -1.029 174.852 176.117 -0.393 0.000 1.023 250 I CA -0.107 61.040 61.300 -0.256 0.000 1.350 250 I CB 0.437 38.169 38.000 -0.448 0.000 1.409 250 I HN 0.346 nan 8.210 nan 0.000 0.507 251 Y N 3.513 123.690 120.300 -0.206 0.000 2.421 251 Y HA 0.286 4.831 4.550 -0.009 0.000 0.339 251 Y C -0.598 175.289 175.900 -0.022 0.000 0.996 251 Y CA -0.781 57.270 58.100 -0.081 0.000 1.046 251 Y CB 1.394 39.849 38.460 -0.008 0.000 1.226 251 Y HN 0.504 nan 8.280 nan 0.000 0.445 252 W N 5.839 127.305 121.300 0.277 0.000 2.295 252 W HA 0.329 4.983 4.660 -0.010 0.000 0.335 252 W C 0.253 176.917 176.519 0.241 0.000 1.351 252 W CA -0.232 57.290 57.345 0.296 0.000 1.273 252 W CB 0.352 30.012 29.460 0.334 0.000 1.214 252 W HN 0.377 nan 8.180 nan 0.000 0.563 253 I N -0.199 120.707 120.570 0.561 0.000 3.436 253 I HA 0.735 4.900 4.170 -0.009 0.000 0.296 253 I C 1.225 177.651 176.117 0.515 0.000 1.143 253 I CA -1.174 60.356 61.300 0.383 0.000 1.009 253 I CB 1.086 39.218 38.000 0.220 0.000 1.301 253 I HN 0.472 nan 8.210 nan 0.000 0.503 254 G N 1.547 110.662 108.800 0.525 0.000 2.990 254 G HA2 0.178 4.133 3.960 -0.009 0.000 0.206 254 G HA3 0.178 4.133 3.960 -0.009 0.000 0.206 254 G C 0.434 175.773 174.900 0.731 0.000 1.169 254 G CA -0.133 45.364 45.100 0.662 0.000 0.819 254 G HN 0.384 nan 8.290 nan 0.000 0.517 255 L N 1.113 122.607 121.223 0.452 0.000 2.360 255 L HA 0.469 4.804 4.340 -0.009 0.000 0.276 255 L C 0.476 177.454 176.870 0.180 0.000 1.121 255 L CA 0.054 54.916 54.840 0.036 0.000 0.845 255 L CB 1.434 43.321 42.059 -0.287 0.000 1.143 255 L HN 0.066 nan 8.230 nan 0.000 0.452 256 T N 3.052 117.648 114.554 0.071 0.000 2.802 256 T HA 0.328 4.673 4.350 -0.009 0.000 0.311 256 T C -0.976 173.505 174.700 -0.365 0.000 1.405 256 T CA -0.850 61.096 62.100 -0.257 0.000 1.016 256 T CB 1.344 69.750 68.868 -0.770 0.000 1.352 256 T HN 0.440 nan 8.240 nan 0.000 0.498 257 K N 1.138 121.150 120.400 -0.646 0.000 2.144 257 K HA 0.764 5.078 4.320 -0.009 0.000 0.270 257 K C -0.643 175.683 176.600 -0.457 0.000 1.005 257 K CA -0.652 55.186 56.287 -0.749 0.000 0.932 257 K CB 1.432 33.396 32.500 -0.895 0.000 1.021 257 K HN 0.687 nan 8.250 nan 0.000 0.462 258 A N 1.185 123.771 122.820 -0.391 0.000 2.520 258 A HA 0.772 5.087 4.320 -0.009 0.000 0.298 258 A C -0.434 177.018 177.584 -0.219 0.000 1.051 258 A CA -0.107 51.780 52.037 -0.250 0.000 0.690 258 A CB 1.577 20.482 19.000 -0.158 0.000 1.281 258 A HN 0.809 nan 8.150 nan 0.000 0.402 259 G N 0.198 108.895 108.800 -0.171 0.000 2.781 259 G HA2 0.013 3.968 3.960 -0.009 0.000 0.683 259 G HA3 0.013 3.968 3.960 -0.009 0.000 0.683 259 G C 0.618 175.424 174.900 -0.158 0.000 1.390 259 G CA 0.263 45.281 45.100 -0.136 0.000 0.850 259 G HN 1.750 nan 8.290 nan 0.000 0.557 260 M N -0.187 119.341 119.600 -0.120 0.000 2.279 260 M HA -0.002 4.472 4.480 -0.009 0.000 0.264 260 M C 2.000 178.224 176.300 -0.127 0.000 1.062 260 M CA 2.515 57.744 55.300 -0.118 0.000 1.099 260 M CB -0.120 32.431 32.600 -0.083 0.000 1.394 260 M HN 0.642 nan 8.290 nan 0.000 0.426 261 E N 0.034 120.163 120.200 -0.119 0.000 2.489 261 E HA 0.177 4.522 4.350 -0.009 0.000 0.193 261 E C 0.806 177.309 176.600 -0.161 0.000 1.057 261 E CA 0.614 56.948 56.400 -0.109 0.000 0.866 261 E CB -0.052 29.607 29.700 -0.068 0.000 0.916 261 E HN 0.651 nan 8.360 nan 0.000 0.500 262 G N 1.913 110.571 108.800 -0.237 0.000 2.295 262 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.287 262 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.287 262 G C -0.749 173.885 174.900 -0.444 0.000 1.055 262 G CA 0.053 44.927 45.100 -0.377 0.000 0.922 262 G HN 0.159 nan 8.290 nan 0.000 0.503 263 D N -0.631 119.576 120.400 -0.322 0.000 2.382 263 D HA 0.303 4.937 4.640 -0.009 0.000 0.245 263 D C 0.910 176.929 176.300 -0.468 0.000 1.120 263 D CA 0.016 53.858 54.000 -0.264 0.000 0.890 263 D CB 0.462 41.194 40.800 -0.113 0.000 1.201 263 D HN 0.354 nan 8.370 nan 0.000 0.433 264 W N 1.283 122.293 121.300 -0.483 0.000 2.170 264 W HA 0.243 4.897 4.660 -0.010 0.000 0.336 264 W C 0.936 176.868 176.519 -0.978 0.000 1.283 264 W CA -0.144 56.712 57.345 -0.815 0.000 1.224 264 W CB 0.569 29.363 29.460 -1.109 0.000 1.132 264 W HN 0.224 nan 8.180 nan 0.000 0.571 265 S N 1.049 116.468 115.700 -0.469 0.000 2.618 265 S HA 0.615 5.079 4.470 -0.009 0.000 0.277 265 S C -1.655 172.847 174.600 -0.164 0.000 1.138 265 S CA -1.268 56.795 58.200 -0.229 0.000 0.844 265 S CB 1.041 64.195 63.200 -0.076 0.000 1.127 265 S HN 0.449 nan 8.310 nan 0.000 0.474 266 W N 0.917 122.364 121.300 0.245 0.000 2.391 266 W HA 0.550 5.206 4.660 -0.007 0.000 0.311 266 W C 1.238 177.851 176.519 0.157 0.000 1.087 266 W CA -0.840 56.638 57.345 0.220 0.000 1.209 266 W CB 1.723 31.310 29.460 0.211 0.000 1.273 266 W HN 0.607 nan 8.180 nan 0.000 0.482 267 V N 3.333 123.523 119.914 0.460 0.000 2.913 267 V HA -0.237 3.877 4.120 -0.009 0.000 0.260 267 V C 1.576 177.685 176.094 0.026 0.000 1.098 267 V CA 2.390 64.875 62.300 0.307 0.000 1.121 267 V CB -0.445 31.668 31.823 0.483 0.000 0.714 267 V HN 0.698 nan 8.190 nan 0.000 0.487 268 D N -1.965 118.445 120.400 0.015 0.000 2.340 268 D HA -0.034 4.601 4.640 -0.009 0.000 0.220 268 D C 0.770 177.024 176.300 -0.078 0.000 1.039 268 D CA 0.734 54.578 54.000 -0.260 0.000 0.866 268 D CB -0.083 40.650 40.800 -0.111 0.000 0.913 268 D HN 0.513 nan 8.370 nan 0.000 0.523 269 D N -1.065 119.384 120.400 0.083 0.000 2.839 269 D HA -0.129 4.506 4.640 -0.009 0.000 0.194 269 D C -0.630 175.768 176.300 0.164 0.000 0.988 269 D CA 0.863 54.934 54.000 0.118 0.000 1.009 269 D CB -2.055 38.777 40.800 0.053 0.000 1.067 269 D HN 0.264 nan 8.370 nan 0.000 0.444 270 T N 2.746 117.412 114.554 0.187 0.000 2.822 270 T HA 0.211 4.555 4.350 -0.009 0.000 0.288 270 T C -2.269 172.657 174.700 0.377 0.000 0.991 270 T CA -0.361 61.860 62.100 0.201 0.000 1.176 270 T CB 0.824 69.723 68.868 0.052 0.000 0.951 270 T HN -0.034 nan 8.240 nan 0.000 0.526 271 P HA 0.086 nan 4.420 nan 0.000 0.262 271 P C -0.502 177.067 177.300 0.448 0.000 1.182 271 P CA -0.257 63.027 63.100 0.308 0.000 0.761 271 P CB 0.198 32.020 31.700 0.203 0.000 0.795 272 F N 3.829 123.964 119.950 0.308 0.000 2.420 272 F HA 0.265 4.787 4.527 -0.009 0.000 0.352 272 F C 0.635 176.600 175.800 0.275 0.000 1.108 272 F CA -0.321 57.869 58.000 0.317 0.000 1.162 272 F CB 0.450 39.505 39.000 0.091 0.000 1.118 272 F HN 0.172 nan 8.300 nan 0.000 0.510 273 N N 6.610 125.231 118.700 -0.132 0.000 2.589 273 N HA 0.072 4.807 4.740 -0.009 0.000 0.232 273 N C 0.821 176.265 175.510 -0.110 0.000 1.015 273 N CA -0.040 52.996 53.050 -0.025 0.000 0.931 273 N CB 0.937 39.445 38.487 0.034 0.000 1.150 273 N HN 0.860 nan 8.380 nan 0.000 0.512 274 K N 2.206 122.694 120.400 0.146 0.000 2.063 274 K HA -0.085 4.229 4.320 -0.009 0.000 0.208 274 K C 1.269 177.970 176.600 0.168 0.000 1.048 274 K CA 1.240 57.701 56.287 0.291 0.000 0.928 274 K CB 0.241 32.971 32.500 0.384 0.000 0.713 274 K HN 0.273 nan 8.250 nan 0.000 0.442 275 V N 1.347 121.326 119.914 0.109 0.000 2.295 275 V HA -0.222 3.892 4.120 -0.009 0.000 0.246 275 V C 2.119 178.220 176.094 0.013 0.000 1.049 275 V CA 1.656 63.994 62.300 0.064 0.000 1.024 275 V CB -0.319 31.536 31.823 0.055 0.000 0.648 275 V HN 0.421 nan 8.190 nan 0.000 0.447 276 Q N -0.945 118.857 119.800 0.004 0.000 2.444 276 Q HA 0.111 4.446 4.340 -0.009 0.000 0.206 276 Q C 1.982 177.930 176.000 -0.086 0.000 0.948 276 Q CA 0.471 56.253 55.803 -0.035 0.000 0.946 276 Q CB 0.610 29.362 28.738 0.024 0.000 1.027 276 Q HN 0.566 nan 8.270 nan 0.000 0.513 277 S N -0.394 115.279 115.700 -0.045 0.000 2.520 277 S HA -0.018 4.447 4.470 -0.009 0.000 0.219 277 S C 1.874 176.447 174.600 -0.045 0.000 1.028 277 S CA 0.363 58.572 58.200 0.016 0.000 0.921 277 S CB 0.513 63.749 63.200 0.061 0.000 0.844 277 S HN 0.324 nan 8.310 nan 0.000 0.495 278 V N 2.638 122.588 119.914 0.059 0.000 2.688 278 V HA -0.168 3.947 4.120 -0.009 0.000 0.256 278 V C 2.053 178.148 176.094 0.002 0.000 1.084 278 V CA 1.858 64.276 62.300 0.197 0.000 1.103 278 V CB -1.154 30.760 31.823 0.152 0.000 0.688 278 V HN 0.576 nan 8.190 nan 0.000 0.480 279 R N -0.933 119.375 120.500 -0.319 0.000 2.307 279 R HA 0.100 4.435 4.340 -0.009 0.000 0.199 279 R C 1.506 177.492 176.300 -0.524 0.000 1.000 279 R CA 1.233 57.073 56.100 -0.433 0.000 1.023 279 R CB -0.476 29.479 30.300 -0.575 0.000 0.908 279 R HN 0.459 nan 8.270 nan 0.000 0.473 280 F N -0.639 118.991 119.950 -0.533 0.000 2.749 280 F HA 0.316 4.837 4.527 -0.010 0.000 0.300 280 F C 0.169 175.328 175.800 -1.069 0.000 1.103 280 F CA -1.341 56.021 58.000 -1.063 0.000 1.342 280 F CB -0.135 37.675 39.000 -1.982 0.000 1.098 280 F HN -0.061 nan 8.300 nan 0.000 0.586 281 W N 0.931 122.047 121.300 -0.307 0.000 2.202 281 W HA 0.412 5.067 4.660 -0.008 0.000 0.332 281 W C 0.258 176.729 176.519 -0.080 0.000 1.263 281 W CA -0.727 56.570 57.345 -0.079 0.000 1.223 281 W CB 0.324 29.785 29.460 0.003 0.000 1.128 281 W HN -0.286 nan 8.180 nan 0.000 0.573 282 I N 4.981 125.709 120.570 0.263 0.000 2.710 282 I HA -0.022 4.142 4.170 -0.009 0.000 0.286 282 I C -1.636 174.556 176.117 0.125 0.000 1.181 282 I CA -1.491 59.890 61.300 0.135 0.000 1.430 282 I CB 0.110 38.181 38.000 0.118 0.000 1.367 282 I HN 0.004 nan 8.210 nan 0.000 0.577 283 P HA -0.052 nan 4.420 nan 0.000 0.259 283 P C 0.749 178.062 177.300 0.023 0.000 1.163 283 P CA 1.053 64.172 63.100 0.032 0.000 0.760 283 P CB 0.380 32.087 31.700 0.011 0.000 0.762 284 G N 1.719 110.518 108.800 -0.001 0.000 2.241 284 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.244 284 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.244 284 G C 0.032 174.902 174.900 -0.051 0.000 0.998 284 G CA -0.304 44.784 45.100 -0.019 0.000 0.621 284 G HN 0.534 nan 8.290 nan 0.000 0.519 285 E N 1.784 121.954 120.200 -0.050 0.000 2.248 285 E HA 0.488 4.832 4.350 -0.009 0.000 0.272 285 E C -2.458 173.790 176.600 -0.587 0.000 1.008 285 E CA -2.010 54.293 56.400 -0.163 0.000 0.856 285 E CB 1.381 31.124 29.700 0.071 0.000 1.120 285 E HN 0.274 nan 8.360 nan 0.000 0.397 286 P HA 0.058 nan 4.420 nan 0.000 0.276 286 P C 0.035 177.203 177.300 -0.219 0.000 1.230 286 P CA -0.103 62.635 63.100 -0.603 0.000 0.776 286 P CB 0.568 31.887 31.700 -0.635 0.000 0.888 287 N N 1.729 120.382 118.700 -0.077 0.000 2.250 287 N HA -0.063 4.671 4.740 -0.009 0.000 0.190 287 N C 0.289 175.807 175.510 0.014 0.000 1.116 287 N CA -0.188 52.846 53.050 -0.028 0.000 0.881 287 N CB -0.905 37.576 38.487 -0.011 0.000 1.006 287 N HN 0.226 nan 8.380 nan 0.000 0.491 288 N N 0.519 119.251 118.700 0.052 0.000 2.671 288 N HA -0.197 4.537 4.740 -0.009 0.000 0.261 288 N C -0.794 174.739 175.510 0.037 0.000 1.053 288 N CA 0.719 53.809 53.050 0.067 0.000 0.732 288 N CB -1.424 37.108 38.487 0.074 0.000 0.887 288 N HN 0.619 nan 8.380 nan 0.000 0.546 289 A N 0.719 123.562 122.820 0.038 0.000 2.491 289 A HA 0.516 4.830 4.320 -0.009 0.000 0.261 289 A C 1.736 179.329 177.584 0.015 0.000 1.101 289 A CA 0.710 52.764 52.037 0.028 0.000 0.772 289 A CB -0.328 18.695 19.000 0.039 0.000 1.043 289 A HN 1.630 nan 8.150 nan 0.000 0.501 290 G N 2.344 111.151 108.800 0.011 0.000 2.155 290 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.257 290 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.257 290 G C 0.496 175.395 174.900 -0.002 0.000 0.983 290 G CA 0.733 45.836 45.100 0.005 0.000 0.676 290 G HN 1.846 nan 8.290 nan 0.000 0.528 291 N N -1.194 117.509 118.700 0.005 0.000 2.725 291 N HA -0.257 4.477 4.740 -0.009 0.000 0.249 291 N C 0.558 176.054 175.510 -0.023 0.000 1.103 291 N CA 1.267 54.332 53.050 0.024 0.000 0.707 291 N CB -0.786 37.723 38.487 0.036 0.000 1.043 291 N HN 0.699 nan 8.380 nan 0.000 0.553 292 N N 0.391 118.999 118.700 -0.154 0.000 2.184 292 N HA 0.127 4.862 4.740 -0.009 0.000 0.234 292 N C -1.278 173.908 175.510 -0.540 0.000 1.282 292 N CA -0.001 52.856 53.050 -0.322 0.000 0.877 292 N CB 0.631 39.048 38.487 -0.118 0.000 1.184 292 N HN 0.279 nan 8.380 nan 0.000 0.510 293 E N 0.482 120.394 120.200 -0.479 0.000 2.267 293 E HA 0.174 4.518 4.350 -0.009 0.000 0.241 293 E C -0.529 176.061 176.600 -0.018 0.000 0.950 293 E CA -0.330 55.980 56.400 -0.151 0.000 0.776 293 E CB 0.426 30.176 29.700 0.083 0.000 1.207 293 E HN 0.363 nan 8.360 nan 0.000 0.436 294 H N -0.166 118.927 119.070 0.038 0.000 2.674 294 H HA 0.240 4.790 4.556 -0.009 0.000 0.274 294 H C 0.068 175.272 175.328 -0.207 0.000 1.121 294 H CA -0.419 55.520 56.048 -0.181 0.000 1.132 294 H CB 0.240 29.837 29.762 -0.275 0.000 1.606 294 H HN 0.285 nan 8.280 nan 0.000 0.558 295 c N -0.097 118.581 118.600 0.130 0.000 2.971 295 c HA 0.835 5.399 4.570 -0.009 0.000 0.310 295 c C 0.957 175.335 174.090 0.480 0.000 1.285 295 c CA -0.786 55.529 56.329 -0.024 0.000 1.593 295 c CB 1.927 44.006 42.510 -0.717 0.000 2.076 295 c HN 0.579 nan 8.230 nan 0.000 0.472 296 G N 1.369 110.440 108.800 0.451 0.000 2.495 296 G HA2 0.676 4.631 3.960 -0.009 0.000 0.318 296 G HA3 0.676 4.631 3.960 -0.009 0.000 0.318 296 G C -1.283 173.946 174.900 0.549 0.000 1.257 296 G CA -0.373 44.951 45.100 0.374 0.000 0.962 296 G HN 0.906 nan 8.290 nan 0.000 0.483 297 N N -0.092 118.787 118.700 0.298 0.000 2.469 297 N HA 0.563 5.298 4.740 -0.009 0.000 0.286 297 N C -0.905 174.656 175.510 0.085 0.000 1.275 297 N CA -1.029 52.104 53.050 0.137 0.000 0.790 297 N CB 1.630 39.912 38.487 -0.342 0.000 1.446 297 N HN 0.346 nan 8.380 nan 0.000 0.501 298 I N 0.603 121.240 120.570 0.112 0.000 2.325 298 I HA 0.203 4.368 4.170 -0.009 0.000 0.291 298 I C 1.022 177.187 176.117 0.080 0.000 1.019 298 I CA -0.309 61.102 61.300 0.185 0.000 1.302 298 I CB 1.300 39.434 38.000 0.223 0.000 1.401 298 I HN 0.751 nan 8.210 nan 0.000 0.485 299 K N 4.944 125.385 120.400 0.068 0.000 2.401 299 K HA 0.379 4.694 4.320 -0.009 0.000 0.230 299 K C 0.605 177.207 176.600 0.004 0.000 1.183 299 K CA -0.030 56.255 56.287 -0.004 0.000 0.798 299 K CB 0.516 33.003 32.500 -0.022 0.000 1.455 299 K HN 0.637 nan 8.250 nan 0.000 0.430 300 A N 2.795 125.608 122.820 -0.011 0.000 2.371 300 A HA 0.309 4.623 4.320 -0.009 0.000 0.257 300 A C -2.373 175.133 177.584 -0.129 0.000 1.089 300 A CA -1.176 50.825 52.037 -0.061 0.000 0.794 300 A CB 0.076 19.031 19.000 -0.076 0.000 1.029 300 A HN 0.264 nan 8.150 nan 0.000 0.488 301 P HA 0.197 nan 4.420 nan 0.000 0.231 301 P C -0.574 176.270 177.300 -0.761 0.000 1.811 301 P CA 0.331 63.272 63.100 -0.265 0.000 1.051 301 P CB 0.166 31.861 31.700 -0.008 0.000 1.951 302 S N 1.430 116.458 115.700 -1.119 0.000 2.615 302 S HA 0.329 4.793 4.470 -0.009 0.000 0.269 302 S C 0.883 174.999 174.600 -0.806 0.000 1.161 302 S CA -0.735 56.904 58.200 -0.935 0.000 0.817 302 S CB 0.650 63.621 63.200 -0.382 0.000 1.131 302 S HN 0.061 nan 8.310 nan 0.000 0.467 303 L N 1.085 122.110 121.223 -0.329 0.000 2.079 303 L HA -0.029 4.306 4.340 -0.009 0.000 0.210 303 L C 0.909 177.743 176.870 -0.059 0.000 1.081 303 L CA 1.239 56.071 54.840 -0.013 0.000 0.752 303 L CB -0.309 41.816 42.059 0.109 0.000 0.896 303 L HN 0.680 nan 8.230 nan 0.000 0.433 304 Q N -0.386 119.336 119.800 -0.131 0.000 2.534 304 Q HA 0.252 4.586 4.340 -0.009 0.000 0.223 304 Q C 0.527 176.450 176.000 -0.130 0.000 1.239 304 Q CA 0.231 55.959 55.803 -0.125 0.000 0.936 304 Q CB 0.837 29.527 28.738 -0.079 0.000 1.457 304 Q HN 0.297 nan 8.270 nan 0.000 0.547 305 A N 1.884 124.605 122.820 -0.165 0.000 2.140 305 A HA 0.140 4.454 4.320 -0.009 0.000 0.199 305 A C -0.470 177.189 177.584 0.125 0.000 1.416 305 A CA -0.365 51.634 52.037 -0.063 0.000 1.018 305 A CB 0.503 19.470 19.000 -0.054 0.000 1.117 305 A HN 0.532 nan 8.150 nan 0.000 0.480 306 W N 1.085 122.368 121.300 -0.027 0.000 2.218 306 W HA 0.557 5.211 4.660 -0.010 0.000 0.326 306 W C 0.090 176.703 176.519 0.157 0.000 1.276 306 W CA -0.904 56.396 57.345 -0.076 0.000 1.210 306 W CB -0.225 28.916 29.460 -0.532 0.000 1.143 306 W HN 0.327 nan 8.180 nan 0.000 0.563 307 N N 1.955 120.878 118.700 0.371 0.000 2.272 307 N HA 0.190 4.925 4.740 -0.009 0.000 0.305 307 N C -1.396 174.343 175.510 0.382 0.000 1.103 307 N CA -0.541 52.721 53.050 0.353 0.000 0.791 307 N CB 1.288 39.869 38.487 0.156 0.000 1.356 307 N HN 0.306 nan 8.380 nan 0.000 0.486 308 D N 1.416 122.043 120.400 0.379 0.000 2.225 308 D HA 0.569 5.204 4.640 -0.009 0.000 0.248 308 D C -0.799 175.680 176.300 0.299 0.000 1.096 308 D CA -0.546 53.672 54.000 0.365 0.000 0.863 308 D CB 1.330 42.358 40.800 0.380 0.000 1.156 308 D HN 0.545 nan 8.370 nan 0.000 0.450 309 A N 2.733 125.781 122.820 0.380 0.000 2.532 309 A HA 0.745 5.060 4.320 -0.009 0.000 0.290 309 A C -2.904 174.930 177.584 0.417 0.000 1.143 309 A CA -1.753 50.500 52.037 0.361 0.000 0.728 309 A CB 1.259 20.471 19.000 0.353 0.000 1.317 309 A HN 0.427 nan 8.150 nan 0.000 0.414 310 P HA 0.250 nan 4.420 nan 0.000 0.271 310 P C 0.404 177.931 177.300 0.378 0.000 1.216 310 P CA -0.280 62.951 63.100 0.220 0.000 0.776 310 P CB 0.513 32.294 31.700 0.135 0.000 0.881 311 c N 0.923 119.610 118.600 0.146 0.000 2.419 311 c HA -0.077 4.488 4.570 -0.009 0.000 0.283 311 c C 1.639 175.830 174.090 0.168 0.000 1.373 311 c CA 1.005 57.348 56.329 0.023 0.000 1.781 311 c CB -1.285 41.152 42.510 -0.121 0.000 1.886 311 c HN 0.606 nan 8.230 nan 0.000 0.520 312 D N 0.092 120.612 120.400 0.200 0.000 2.360 312 D HA 0.051 4.686 4.640 -0.009 0.000 0.210 312 D C 0.743 177.163 176.300 0.200 0.000 1.047 312 D CA 0.324 54.430 54.000 0.178 0.000 0.854 312 D CB 0.007 40.868 40.800 0.102 0.000 0.936 312 D HN 0.537 nan 8.370 nan 0.000 0.514 313 K N 1.189 121.756 120.400 0.278 0.000 2.319 313 K HA 0.114 4.428 4.320 -0.009 0.000 0.265 313 K C 0.543 177.200 176.600 0.094 0.000 1.000 313 K CA 0.190 56.530 56.287 0.089 0.000 0.943 313 K CB 0.731 33.223 32.500 -0.013 0.000 0.950 313 K HN 0.003 nan 8.250 nan 0.000 0.485 314 T N 0.238 114.660 114.554 -0.219 0.000 2.767 314 T HA 0.576 4.920 4.350 -0.009 0.000 0.284 314 T C -0.513 173.880 174.700 -0.512 0.000 0.973 314 T CA -0.658 61.377 62.100 -0.108 0.000 0.996 314 T CB 0.145 68.998 68.868 -0.024 0.000 0.927 314 T HN 0.274 nan 8.240 nan 0.000 0.456 315 F N 0.894 120.872 119.950 0.046 0.000 2.650 315 F HA 0.590 5.112 4.527 -0.009 0.000 0.320 315 F C 0.094 175.894 175.800 -0.000 0.000 1.091 315 F CA -1.595 56.285 58.000 -0.202 0.000 0.962 315 F CB 1.364 39.963 39.000 -0.668 0.000 1.363 315 F HN 0.476 nan 8.300 nan 0.000 0.482 316 L N 1.243 122.496 121.223 0.051 0.000 2.474 316 L HA 0.364 4.698 4.340 -0.009 0.000 0.259 316 L C -0.692 176.315 176.870 0.229 0.000 1.232 316 L CA -0.159 54.645 54.840 -0.060 0.000 0.821 316 L CB 0.177 41.898 42.059 -0.563 0.000 1.108 316 L HN 0.605 nan 8.230 nan 0.000 0.495 317 F N -1.176 118.916 119.950 0.237 0.000 2.645 317 F HA 0.745 5.266 4.527 -0.010 0.000 0.310 317 F C -1.083 174.799 175.800 0.136 0.000 1.102 317 F CA -1.234 56.936 58.000 0.284 0.000 0.952 317 F CB 1.135 40.272 39.000 0.228 0.000 1.326 317 F HN 0.054 nan 8.300 nan 0.000 0.456 318 I N 2.280 122.964 120.570 0.190 0.000 2.418 318 I HA 0.425 4.589 4.170 -0.009 0.000 0.287 318 I C -0.981 175.189 176.117 0.088 0.000 1.008 318 I CA -0.632 60.565 61.300 -0.171 0.000 1.104 318 I CB 1.614 39.315 38.000 -0.499 0.000 1.264 318 I HN 0.692 nan 8.210 nan 0.000 0.438 319 c N 5.040 123.717 118.600 0.129 0.000 2.365 319 c HA 0.459 5.023 4.570 -0.009 0.000 0.351 319 c C 0.337 174.544 174.090 0.195 0.000 1.240 319 c CA -0.653 55.809 56.329 0.222 0.000 2.062 319 c CB 0.903 43.608 42.510 0.326 0.000 2.387 319 c HN 0.687 nan 8.230 nan 0.000 0.537 320 K N 2.353 122.844 120.400 0.152 0.000 2.292 320 K HA 0.603 4.918 4.320 -0.009 0.000 0.257 320 K C -0.771 175.886 176.600 0.096 0.000 0.940 320 K CA -0.422 55.830 56.287 -0.059 0.000 0.811 320 K CB 0.938 33.329 32.500 -0.180 0.000 1.120 320 K HN 0.827 nan 8.250 nan 0.000 0.428 321 R N 5.338 125.900 120.500 0.103 0.000 2.514 321 R HA 0.377 4.711 4.340 -0.009 0.000 0.296 321 R C -2.638 173.720 176.300 0.097 0.000 1.012 321 R CA -1.878 54.278 56.100 0.094 0.000 0.897 321 R CB 1.625 31.919 30.300 -0.010 0.000 1.184 321 R HN 0.445 nan 8.270 nan 0.000 0.440 322 P HA -0.088 nan 4.420 nan 0.000 0.268 322 P C -1.332 176.084 177.300 0.192 0.000 1.204 322 P CA 0.045 63.203 63.100 0.097 0.000 0.768 322 P CB 0.397 32.123 31.700 0.043 0.000 0.842 323 Y N 3.956 124.343 120.300 0.145 0.000 2.336 323 Y HA 0.292 4.834 4.550 -0.012 0.000 0.335 323 Y C -0.509 175.435 175.900 0.072 0.000 1.046 323 Y CA -0.368 57.833 58.100 0.168 0.000 1.198 323 Y CB 0.673 39.279 38.460 0.243 0.000 1.182 323 Y HN 0.078 nan 8.280 nan 0.000 0.502 324 V N 9.189 128.780 119.914 -0.539 0.000 2.304 324 V HA 0.313 4.427 4.120 -0.009 0.000 0.278 324 V C -2.035 173.589 176.094 -0.784 0.000 1.018 324 V CA -1.867 60.138 62.300 -0.490 0.000 0.814 324 V CB 0.655 32.333 31.823 -0.242 0.000 1.021 324 V HN 0.760 nan 8.190 nan 0.000 0.440 325 P HA 0.069 nan 4.420 nan 0.000 0.267 325 P C 0.477 177.624 177.300 -0.255 0.000 1.201 325 P CA 0.511 63.301 63.100 -0.517 0.000 0.775 325 P CB 0.515 32.120 31.700 -0.159 0.000 0.854 331 W N 0.000 121.294 121.300 -0.011 0.000 2.388 331 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 331 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 331 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 331 W HN 0.000 nan 8.180 nan 0.000 0.535