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 2wmp_1_B DATA FIRST_RESID 194 DATA SEQUENCE IGGcRPSAQS LEIKHGDLSI NSANNHYAAQ TLSVScDVPA NIRFMLLRNT DATA SEQUENCE TPTYSHGKKF SVGLGHGWDS IVSVNGVDTG ETTMRWYKAG TQNLTIGSRL DATA SEQUENCE YGESSKIQPG VLSGSATLLM ILP 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 194 I HA 0.000 nan 4.170 nan 0.000 0.288 194 I C 0.000 176.091 176.117 -0.043 0.000 1.063 194 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 194 I CB 0.000 37.980 38.000 -0.032 0.000 1.214 195 G N -0.270 108.502 108.800 -0.047 0.000 2.825 195 G HA2 0.479 4.439 3.960 0.001 0.000 0.684 195 G HA3 0.479 4.439 3.960 0.001 0.000 0.684 195 G C 0.467 175.323 174.900 -0.074 0.000 1.528 195 G CA 0.202 45.269 45.100 -0.056 0.000 0.963 195 G HN 2.582 nan 8.290 nan 0.000 0.577 196 G N -0.769 107.976 108.800 -0.091 0.000 3.247 196 G HA2 0.624 4.585 3.960 0.001 0.000 0.199 196 G HA3 0.624 4.585 3.960 0.001 0.000 0.199 196 G C 0.605 175.411 174.900 -0.157 0.000 1.172 196 G CA 0.283 45.306 45.100 -0.127 0.000 0.844 196 G HN 1.587 nan 8.290 nan 0.000 0.619 197 c N 0.110 118.572 118.600 -0.230 0.000 2.692 197 c HA 0.389 4.960 4.570 0.001 0.000 0.409 197 c C 0.553 174.545 174.090 -0.162 0.000 1.284 197 c CA 0.114 56.274 56.329 -0.280 0.000 1.909 197 c CB -0.724 41.508 42.510 -0.464 0.000 2.713 197 c HN 0.514 nan 8.230 nan 0.000 0.649 198 R N 2.651 123.080 120.500 -0.118 0.000 2.435 198 R HA 0.391 4.732 4.340 0.001 0.000 0.308 198 R C -2.670 173.626 176.300 -0.006 0.000 0.975 198 R CA -1.059 55.009 56.100 -0.053 0.000 0.867 198 R CB 1.468 31.743 30.300 -0.041 0.000 1.171 198 R HN 0.575 nan 8.270 nan 0.000 0.470 199 P HA 0.051 nan 4.420 nan 0.000 0.277 199 P C -0.425 176.901 177.300 0.043 0.000 1.240 199 P CA -0.450 62.688 63.100 0.064 0.000 0.798 199 P CB 1.159 32.911 31.700 0.088 0.000 0.979 200 S N 0.570 116.300 115.700 0.049 0.000 2.563 200 S HA 0.197 4.667 4.470 0.001 0.000 0.284 200 S C 1.350 175.965 174.600 0.025 0.000 1.331 200 S CA -0.049 58.170 58.200 0.032 0.000 1.047 200 S CB 0.213 63.431 63.200 0.030 0.000 0.859 200 S HN 0.596 nan 8.310 nan 0.000 0.514 201 A N 0.865 123.695 122.820 0.017 0.000 2.178 201 A HA 0.377 4.697 4.320 0.001 0.000 0.211 201 A C 1.461 179.052 177.584 0.011 0.000 1.157 201 A CA 0.655 52.700 52.037 0.013 0.000 0.780 201 A CB -1.310 17.694 19.000 0.008 0.000 0.828 201 A HN 1.224 nan 8.150 nan 0.000 0.476 202 Q N -0.053 119.753 119.800 0.011 0.000 2.414 202 Q HA 0.370 4.711 4.340 0.001 0.000 0.288 202 Q C 0.451 176.455 176.000 0.008 0.000 1.086 202 Q CA 0.599 56.407 55.803 0.007 0.000 0.943 202 Q CB -0.366 28.375 28.738 0.004 0.000 1.282 202 Q HN 0.637 nan 8.270 nan 0.000 0.438 203 S N 0.412 116.115 115.700 0.005 0.000 2.564 203 S HA 0.430 4.901 4.470 0.001 0.000 0.278 203 S C -0.068 174.533 174.600 0.002 0.000 1.333 203 S CA -0.438 57.766 58.200 0.005 0.000 1.048 203 S CB -0.150 63.053 63.200 0.004 0.000 0.900 203 S HN 0.549 nan 8.310 nan 0.000 0.505 204 L N 5.197 126.423 121.223 0.004 0.000 2.288 204 L HA 0.421 4.761 4.340 0.001 0.000 0.283 204 L C -0.018 176.848 176.870 -0.006 0.000 1.072 204 L CA -0.010 54.829 54.840 -0.002 0.000 0.862 204 L CB 0.335 42.397 42.059 0.005 0.000 1.245 204 L HN 0.669 nan 8.230 nan 0.000 0.432 205 E N 4.502 124.692 120.200 -0.017 0.000 2.220 205 E HA 0.398 4.749 4.350 0.001 0.000 0.256 205 E C -0.724 175.847 176.600 -0.048 0.000 0.881 205 E CA -0.510 55.879 56.400 -0.020 0.000 0.766 205 E CB 2.529 32.222 29.700 -0.011 0.000 1.187 205 E HN 0.463 nan 8.360 nan 0.000 0.419 206 I N 3.600 124.132 120.570 -0.063 0.000 2.363 206 I HA 0.097 4.268 4.170 0.001 0.000 0.292 206 I C 0.118 176.142 176.117 -0.154 0.000 1.075 206 I CA -0.087 61.128 61.300 -0.141 0.000 1.333 206 I CB 0.163 38.064 38.000 -0.165 0.000 1.415 206 I HN 0.203 nan 8.210 nan 0.000 0.502 207 K N 6.008 126.307 120.400 -0.169 0.000 2.253 207 K HA 0.270 4.590 4.320 0.001 0.000 0.277 207 K C 0.462 176.968 176.600 -0.156 0.000 1.053 207 K CA -0.568 55.654 56.287 -0.108 0.000 0.892 207 K CB 1.162 33.629 32.500 -0.054 0.000 1.102 207 K HN 0.521 nan 8.250 nan 0.000 0.469 208 H N 1.905 120.995 119.070 0.034 0.000 2.562 208 H HA 0.037 4.594 4.556 0.001 0.000 0.267 208 H C 1.245 176.642 175.328 0.115 0.000 0.959 208 H CA 0.950 57.083 56.048 0.141 0.000 1.204 208 H CB 0.618 30.462 29.762 0.136 0.000 1.430 208 H HN 1.023 nan 8.280 nan 0.000 0.545 209 G N 1.414 110.285 108.800 0.119 0.000 2.598 209 G HA2 -0.303 3.657 3.960 0.001 0.000 0.269 209 G HA3 -0.303 3.657 3.960 0.001 0.000 0.269 209 G C -0.675 174.223 174.900 -0.003 0.000 1.289 209 G CA 0.008 45.138 45.100 0.051 0.000 0.926 209 G HN 0.373 nan 8.290 nan 0.000 0.567 210 D N 0.328 120.714 120.400 -0.023 0.000 2.586 210 D HA 0.402 5.043 4.640 0.001 0.000 0.234 210 D C 0.551 176.771 176.300 -0.133 0.000 1.132 210 D CA 1.042 55.006 54.000 -0.060 0.000 0.860 210 D CB 0.218 40.993 40.800 -0.041 0.000 1.159 210 D HN 0.563 nan 8.370 nan 0.000 0.490 211 L N 1.480 122.609 121.223 -0.157 0.000 2.464 211 L HA 0.534 4.875 4.340 0.001 0.000 0.266 211 L C 0.252 177.017 176.870 -0.174 0.000 0.965 211 L CA -0.735 53.961 54.840 -0.239 0.000 0.833 211 L CB 1.813 43.669 42.059 -0.338 0.000 1.296 211 L HN 0.390 nan 8.230 nan 0.000 0.405 212 S N 1.392 117.002 115.700 -0.149 0.000 2.508 212 S HA 0.644 5.114 4.470 0.001 0.000 0.284 212 S C 1.334 175.897 174.600 -0.061 0.000 1.192 212 S CA 0.012 58.163 58.200 -0.082 0.000 1.070 212 S CB 1.010 nan 63.200 nan 0.000 1.004 212 S HN 0.617 nan 8.310 nan 0.000 0.493 213 I N 1.677 122.248 120.570 0.002 0.000 2.502 213 I HA -0.146 4.025 4.170 0.001 0.000 0.258 213 I C 2.168 178.366 176.117 0.135 0.000 1.172 213 I CA 2.872 64.236 61.300 0.107 0.000 1.430 213 I CB -2.399 35.673 38.000 0.121 0.000 1.086 213 I HN 0.941 nan 8.210 nan 0.000 0.440 214 N N -0.507 118.231 118.700 0.064 0.000 2.258 214 N HA 0.026 4.767 4.740 0.001 0.000 0.183 214 N C 1.556 177.100 175.510 0.057 0.000 1.029 214 N CA 1.063 54.153 53.050 0.066 0.000 0.857 214 N CB -0.355 nan 38.487 nan 0.000 1.008 214 N HN 0.599 nan 8.380 nan 0.000 0.433 215 S N -0.097 115.607 115.700 0.007 0.000 2.790 215 S HA 0.673 5.144 4.470 0.001 0.000 0.202 215 S C 0.603 175.143 174.600 -0.101 0.000 1.383 215 S CA -0.037 58.154 58.200 -0.015 0.000 1.026 215 S CB 0.818 64.010 63.200 -0.014 0.000 1.253 215 S HN 0.812 nan 8.310 nan 0.000 0.489 216 A N 2.710 125.452 122.820 -0.130 0.000 1.933 216 A HA 0.255 4.575 4.320 0.001 0.000 0.198 216 A C 0.622 178.013 177.584 -0.321 0.000 1.617 216 A CA -0.365 51.457 52.037 -0.358 0.000 1.039 216 A CB -0.276 18.356 19.000 -0.613 0.000 1.066 216 A HN 0.722 nan 8.150 nan 0.000 0.484 217 N N 0.131 118.772 118.700 -0.099 0.000 2.453 217 N HA 0.103 4.844 4.740 0.001 0.000 0.253 217 N C 0.017 175.586 175.510 0.098 0.000 1.252 217 N CA 0.190 53.308 53.050 0.113 0.000 0.917 217 N CB 0.188 38.907 38.487 0.388 0.000 1.117 217 N HN 0.265 nan 8.380 nan 0.000 0.442 218 N N -1.093 117.680 118.700 0.121 0.000 2.863 218 N HA -0.254 4.486 4.740 0.001 0.000 0.245 218 N C -0.687 174.926 175.510 0.172 0.000 1.001 218 N CA 0.786 53.913 53.050 0.128 0.000 0.901 218 N CB -1.676 36.873 38.487 0.104 0.000 1.124 218 N HN 0.767 nan 8.380 nan 0.000 0.582 219 H N -0.895 118.194 119.070 0.032 0.000 2.745 219 H HA 0.203 4.759 4.556 0.001 0.000 0.373 219 H C -0.653 174.823 175.328 0.246 0.000 1.226 219 H CA 0.486 56.587 56.048 0.087 0.000 1.435 219 H CB 0.647 30.403 29.762 -0.010 0.000 1.461 219 H HN 0.185 nan 8.280 nan 0.000 0.616 220 Y N 0.325 120.458 120.300 -0.277 0.000 2.504 220 Y HA 0.499 5.049 4.550 0.001 0.000 0.344 220 Y C -1.678 174.047 175.900 -0.293 0.000 1.023 220 Y CA -0.248 57.784 58.100 -0.113 0.000 1.020 220 Y CB 1.586 39.990 38.460 -0.092 0.000 1.282 220 Y HN 0.777 nan 8.280 nan 0.000 0.454 221 A N 3.130 125.465 122.820 -0.808 0.000 2.547 221 A HA 0.943 5.263 4.320 0.001 0.000 0.297 221 A C -1.865 175.277 177.584 -0.736 0.000 1.056 221 A CA -0.097 51.519 52.037 -0.701 0.000 0.688 221 A CB 1.071 19.522 19.000 -0.915 0.000 1.282 221 A HN 1.389 nan 8.150 nan 0.000 0.400 222 A N 0.888 123.463 122.820 -0.409 0.000 2.479 222 A HA 0.922 5.242 4.320 0.001 0.000 0.296 222 A C -1.078 176.407 177.584 -0.166 0.000 1.121 222 A CA -0.577 51.297 52.037 -0.273 0.000 0.743 222 A CB 1.815 20.751 19.000 -0.108 0.000 1.323 222 A HN 0.739 nan 8.150 nan 0.000 0.415 223 Q N 0.013 119.740 119.800 -0.120 0.000 2.359 223 Q HA 0.564 4.905 4.340 0.001 0.000 0.274 223 Q C -1.529 174.434 176.000 -0.062 0.000 1.074 223 Q CA -0.257 55.497 55.803 -0.083 0.000 0.810 223 Q CB 2.543 31.234 28.738 -0.078 0.000 1.342 223 Q HN 0.734 nan 8.270 nan 0.000 0.427 224 T N 2.482 117.009 114.554 -0.046 0.000 2.786 224 T HA 0.465 4.815 4.350 0.001 0.000 0.283 224 T C -0.677 174.006 174.700 -0.028 0.000 0.992 224 T CA -0.457 61.618 62.100 -0.041 0.000 0.954 224 T CB 0.612 69.461 68.868 -0.032 0.000 0.934 224 T HN 0.343 nan 8.240 nan 0.000 0.440 225 L N 3.632 124.835 121.223 -0.033 0.000 2.272 225 L HA 0.637 4.978 4.340 0.001 0.000 0.289 225 L C -0.119 176.761 176.870 0.017 0.000 1.032 225 L CA 0.084 54.922 54.840 -0.004 0.000 0.810 225 L CB 1.226 43.285 42.059 -0.001 0.000 1.205 225 L HN 0.496 nan 8.230 nan 0.000 0.422 226 S N 3.611 119.337 115.700 0.044 0.000 2.554 226 S HA 0.744 5.215 4.470 0.001 0.000 0.278 226 S C -0.736 173.942 174.600 0.129 0.000 1.242 226 S CA -0.580 57.666 58.200 0.076 0.000 1.051 226 S CB 1.573 64.808 63.200 0.058 0.000 0.986 226 S HN 0.460 nan 8.310 nan 0.000 0.502 227 V N 2.421 122.466 119.914 0.218 0.000 2.482 227 V HA 0.469 4.590 4.120 0.001 0.000 0.295 227 V C -0.207 176.057 176.094 0.283 0.000 1.026 227 V CA -0.682 61.778 62.300 0.267 0.000 0.856 227 V CB 1.733 33.822 31.823 0.443 0.000 1.001 227 V HN 0.812 nan 8.190 nan 0.000 0.424 228 S N 4.312 120.070 115.700 0.097 0.000 2.429 228 S HA 0.575 5.045 4.470 0.001 0.000 0.302 228 S C -0.425 174.087 174.600 -0.146 0.000 1.115 228 S CA -0.303 57.923 58.200 0.044 0.000 1.095 228 S CB 0.447 63.665 63.200 0.029 0.000 0.987 228 S HN 0.817 nan 8.310 nan 0.000 0.474 229 c N 3.806 122.245 118.600 -0.268 0.000 2.417 229 c HA 0.523 5.094 4.570 0.001 0.000 0.324 229 c C 0.954 174.920 174.090 -0.207 0.000 1.240 229 c CA -0.816 55.260 56.329 -0.422 0.000 1.632 229 c CB 1.381 43.338 42.510 -0.922 0.000 2.241 229 c HN 0.892 nan 8.230 nan 0.000 0.499 230 D N 0.757 121.060 120.400 -0.161 0.000 2.339 230 D HA 0.093 4.734 4.640 0.001 0.000 0.217 230 D C 0.471 176.722 176.300 -0.081 0.000 1.050 230 D CA 0.853 54.797 54.000 -0.093 0.000 0.856 230 D CB 0.569 41.324 40.800 -0.074 0.000 0.922 230 D HN 0.566 nan 8.370 nan 0.000 0.518 231 V N -2.856 116.993 119.914 -0.109 0.000 3.147 231 V HA 0.523 4.644 4.120 0.001 0.000 0.306 231 V C -2.925 173.134 176.094 -0.058 0.000 1.209 231 V CA -2.274 59.985 62.300 -0.069 0.000 1.023 231 V CB 2.261 34.047 31.823 -0.062 0.000 1.059 231 V HN -0.303 nan 8.190 nan 0.000 0.435 232 P HA 0.436 nan 4.420 nan 0.000 0.265 232 P C -0.360 176.975 177.300 0.059 0.000 1.187 232 P CA 0.653 63.800 63.100 0.077 0.000 0.766 232 P CB 1.017 32.767 31.700 0.084 0.000 0.820 233 A N 2.680 125.592 122.820 0.152 0.000 2.567 233 A HA 0.659 4.979 4.320 0.001 0.000 0.289 233 A C -1.125 176.620 177.584 0.268 0.000 1.177 233 A CA -0.584 51.500 52.037 0.078 0.000 0.694 233 A CB 1.707 20.578 19.000 -0.215 0.000 1.292 233 A HN 0.618 nan 8.150 nan 0.000 0.425 234 N N 0.300 119.101 118.700 0.168 0.000 2.478 234 N HA 0.548 5.289 4.740 0.001 0.000 0.291 234 N C -2.019 173.573 175.510 0.138 0.000 1.090 234 N CA -0.137 53.043 53.050 0.217 0.000 0.911 234 N CB 1.254 39.818 38.487 0.128 0.000 1.546 234 N HN 0.579 nan 8.380 nan 0.000 0.500 235 I N 2.062 122.768 120.570 0.227 0.000 2.533 235 I HA 0.369 4.540 4.170 0.001 0.000 0.290 235 I C 0.053 176.167 176.117 -0.006 0.000 1.056 235 I CA -0.772 60.535 61.300 0.011 0.000 1.057 235 I CB 2.590 40.522 38.000 -0.114 0.000 1.240 235 I HN 0.248 nan 8.210 nan 0.000 0.423 236 R N 5.665 126.081 120.500 -0.140 0.000 2.255 236 R HA 0.523 4.863 4.340 0.001 0.000 0.326 236 R C -1.726 174.464 176.300 -0.183 0.000 0.986 236 R CA -0.400 55.673 56.100 -0.044 0.000 0.847 236 R CB 0.744 31.028 30.300 -0.026 0.000 1.111 236 R HN 0.352 nan 8.270 nan 0.000 0.452 237 F N 4.824 124.785 119.950 0.019 0.000 2.420 237 F HA 0.457 4.985 4.527 0.002 0.000 0.342 237 F C 0.359 176.135 175.800 -0.040 0.000 1.113 237 F CA -0.523 57.474 58.000 -0.005 0.000 1.059 237 F CB 1.654 40.654 39.000 -0.000 0.000 1.128 237 F HN 0.228 nan 8.300 nan 0.000 0.475 238 M N 4.746 124.395 119.600 0.082 0.000 2.326 238 M HA 0.419 4.899 4.480 0.001 0.000 0.306 238 M C -1.089 175.154 176.300 -0.095 0.000 1.054 238 M CA -0.579 54.712 55.300 -0.015 0.000 0.922 238 M CB 2.366 34.952 32.600 -0.024 0.000 1.632 238 M HN 0.418 nan 8.290 nan 0.000 0.436 239 L N 4.282 125.343 121.223 -0.271 0.000 2.350 239 L HA 0.588 4.928 4.340 0.001 0.000 0.275 239 L C -0.854 175.751 176.870 -0.441 0.000 1.099 239 L CA -0.437 54.085 54.840 -0.529 0.000 0.808 239 L CB 0.843 42.183 42.059 -1.200 0.000 1.149 239 L HN 0.592 nan 8.230 nan 0.000 0.442 240 L N 3.520 124.648 121.223 -0.158 0.000 2.401 240 L HA 0.563 4.904 4.340 0.001 0.000 0.266 240 L C -0.442 176.648 176.870 0.366 0.000 0.991 240 L CA -0.855 54.065 54.840 0.133 0.000 0.818 240 L CB 2.215 44.320 42.059 0.078 0.000 1.321 240 L HN 0.635 nan 8.230 nan 0.000 0.413 241 R N 0.809 121.571 120.500 0.437 0.000 2.368 241 R HA 0.461 4.801 4.340 0.001 0.000 0.302 241 R C -0.759 175.626 176.300 0.141 0.000 1.002 241 R CA -0.712 55.566 56.100 0.297 0.000 0.929 241 R CB 1.414 31.756 30.300 0.071 0.000 1.073 241 R HN 0.538 nan 8.270 nan 0.000 0.464 242 N N 1.143 119.907 118.700 0.108 0.000 2.517 242 N HA -0.046 4.694 4.740 0.001 0.000 0.202 242 N C 0.068 175.599 175.510 0.035 0.000 1.042 242 N CA 1.206 54.294 53.050 0.064 0.000 0.952 242 N CB -0.298 38.225 38.487 0.060 0.000 1.211 242 N HN 0.785 nan 8.380 nan 0.000 0.458 243 T N 0.949 115.519 114.554 0.027 0.000 2.870 243 T HA 0.274 4.624 4.350 0.001 0.000 0.300 243 T C 0.221 174.911 174.700 -0.017 0.000 0.989 243 T CA -0.381 61.721 62.100 0.003 0.000 1.139 243 T CB 0.411 69.281 68.868 0.004 0.000 0.920 243 T HN -0.039 nan 8.240 nan 0.000 0.537 244 T N 6.545 121.084 114.554 -0.026 0.000 2.884 244 T HA 0.337 4.688 4.350 0.001 0.000 0.298 244 T C -2.030 172.640 174.700 -0.049 0.000 0.998 244 T CA -0.858 61.219 62.100 -0.038 0.000 1.124 244 T CB 0.493 69.339 68.868 -0.037 0.000 0.931 244 T HN 0.603 nan 8.240 nan 0.000 0.531 245 P HA 0.158 nan 4.420 nan 0.000 0.276 245 P C 0.528 177.785 177.300 -0.072 0.000 1.235 245 P CA -0.220 62.874 63.100 -0.009 0.000 0.772 245 P CB 0.801 32.538 31.700 0.063 0.000 0.871 246 T N 1.985 116.446 114.554 -0.155 0.000 2.821 246 T HA -0.047 4.304 4.350 0.001 0.000 0.267 246 T C 0.506 174.869 174.700 -0.562 0.000 1.046 246 T CA 1.678 63.518 62.100 -0.434 0.000 1.139 246 T CB -0.422 68.014 68.868 -0.720 0.000 0.871 246 T HN 0.432 nan 8.240 nan 0.000 0.454 247 Y N -0.073 120.197 120.300 -0.050 0.000 2.675 247 Y HA 0.602 5.153 4.550 0.001 0.000 0.328 247 Y C 0.428 176.088 175.900 -0.400 0.000 1.092 247 Y CA -1.392 56.577 58.100 -0.217 0.000 1.190 247 Y CB 1.048 39.348 38.460 -0.267 0.000 1.350 247 Y HN -0.190 nan 8.280 nan 0.000 0.525 248 S N 0.011 115.549 115.700 -0.270 0.000 2.508 248 S HA 0.329 4.799 4.470 0.001 0.000 0.284 248 S C -0.540 173.753 174.600 -0.513 0.000 1.192 248 S CA -0.485 57.549 58.200 -0.276 0.000 1.070 248 S CB 0.116 63.248 63.200 -0.113 0.000 1.004 248 S HN 0.714 nan 8.310 nan 0.000 0.493 249 H N 3.282 122.375 119.070 0.039 0.000 2.665 249 H HA 0.253 4.809 4.556 0.001 0.000 0.248 249 H C 1.386 176.734 175.328 0.032 0.000 1.175 249 H CA 0.178 56.247 56.048 0.035 0.000 0.952 249 H CB 0.227 30.009 29.762 0.032 0.000 1.883 249 H HN 0.934 nan 8.280 nan 0.000 0.623 250 G N 1.625 110.476 108.800 0.086 0.000 2.591 250 G HA2 -0.538 3.422 3.960 0.001 0.000 0.298 250 G HA3 -0.538 3.422 3.960 0.001 0.000 0.298 250 G C 1.382 176.335 174.900 0.088 0.000 1.195 250 G CA 1.678 46.821 45.100 0.072 0.000 0.989 250 G HN 0.533 nan 8.290 nan 0.000 0.551 251 K N 0.507 120.959 120.400 0.087 0.000 2.243 251 K HA 0.295 4.615 4.320 0.001 0.000 0.201 251 K C 1.324 177.996 176.600 0.121 0.000 1.051 251 K CA 1.951 58.294 56.287 0.093 0.000 0.970 251 K CB -0.325 32.221 32.500 0.076 0.000 0.755 251 K HN 0.829 nan 8.250 nan 0.000 0.465 252 K N -0.008 120.467 120.400 0.125 0.000 2.485 252 K HA 0.188 4.509 4.320 0.001 0.000 0.277 252 K C -0.292 176.396 176.600 0.147 0.000 0.990 252 K CA -0.437 55.931 56.287 0.135 0.000 0.994 252 K CB 0.158 32.722 32.500 0.107 0.000 0.906 252 K HN 0.322 nan 8.250 nan 0.000 0.488 253 F N 2.172 122.146 119.950 0.039 0.000 2.399 253 F HA 0.171 4.698 4.527 0.000 0.000 0.342 253 F C 0.235 176.033 175.800 -0.004 0.000 1.106 253 F CA 0.292 58.312 58.000 0.034 0.000 1.196 253 F CB 0.763 39.783 39.000 0.033 0.000 1.163 253 F HN 0.609 nan 8.300 nan 0.000 0.547 254 S N 4.131 119.245 115.700 -0.977 0.000 2.588 254 S HA 0.909 5.379 4.470 0.001 0.000 0.269 254 S C -1.253 172.964 174.600 -0.637 0.000 1.157 254 S CA -0.351 57.473 58.200 -0.626 0.000 0.824 254 S CB 0.822 63.749 63.200 -0.456 0.000 1.126 254 S HN 1.391 nan 8.310 nan 0.000 0.464 255 V N -0.217 119.528 119.914 -0.283 0.000 3.167 255 V HA 0.959 5.079 4.120 0.001 0.000 0.310 255 V C 0.296 176.369 176.094 -0.035 0.000 1.207 255 V CA -0.860 61.355 62.300 -0.141 0.000 1.059 255 V CB 1.625 33.424 31.823 -0.040 0.000 1.079 255 V HN 1.452 nan 8.190 nan 0.000 0.446 256 G N -0.777 108.016 108.800 -0.011 0.000 2.343 256 G HA2 0.696 4.657 3.960 0.001 0.000 0.319 256 G HA3 0.696 4.657 3.960 0.001 0.000 0.319 256 G C 0.152 175.072 174.900 0.032 0.000 1.126 256 G CA 0.575 45.683 45.100 0.014 0.000 0.889 256 G HN 2.157 nan 8.290 nan 0.000 0.457 257 L N 1.461 122.730 121.223 0.077 0.000 2.640 257 L HA 0.733 5.073 4.340 0.001 0.000 0.230 257 L C 1.447 178.357 176.870 0.065 0.000 1.123 257 L CA 0.865 55.753 54.840 0.080 0.000 0.900 257 L CB -1.194 40.928 42.059 0.104 0.000 1.146 257 L HN 2.027 nan 8.230 nan 0.000 0.484 258 G N -2.293 106.526 108.800 0.031 0.000 2.661 258 G HA2 0.037 3.997 3.960 0.001 0.000 0.685 258 G HA3 0.037 3.997 3.960 0.001 0.000 0.685 258 G C -0.048 174.873 174.900 0.035 0.000 1.298 258 G CA -0.255 44.782 45.100 -0.104 0.000 0.855 258 G HN 1.600 nan 8.290 nan 0.000 0.560 259 H N -0.846 118.290 119.070 0.109 0.000 2.445 259 H HA -0.151 4.406 4.556 0.001 0.000 0.322 259 H C 1.985 177.337 175.328 0.040 0.000 1.053 259 H CA 2.562 58.677 56.048 0.111 0.000 1.109 259 H CB -1.510 28.369 29.762 0.196 0.000 1.546 259 H HN 2.714 nan 8.280 nan 0.000 0.397 260 G N -1.317 107.475 108.800 -0.014 0.000 2.198 260 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 260 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 260 G C -0.107 174.651 174.900 -0.238 0.000 1.025 260 G CA 0.463 45.445 45.100 -0.197 0.000 0.769 260 G HN 0.571 nan 8.290 nan 0.000 0.507 261 W N -0.408 120.957 121.300 0.109 0.000 2.785 261 W HA 0.652 5.312 4.660 0.001 0.000 0.333 261 W C -0.190 176.407 176.519 0.130 0.000 1.062 261 W CA -0.932 56.515 57.345 0.170 0.000 1.233 261 W CB 1.684 31.204 29.460 0.101 0.000 1.413 261 W HN 0.008 nan 8.180 nan 0.000 0.489 262 D N 0.432 121.133 120.400 0.502 0.000 2.525 262 D HA 0.639 5.280 4.640 0.001 0.000 0.249 262 D C -1.103 175.307 176.300 0.183 0.000 1.072 262 D CA -0.642 53.541 54.000 0.306 0.000 1.067 262 D CB 2.118 43.182 40.800 0.441 0.000 1.282 262 D HN 0.076 nan 8.370 nan 0.000 0.587 263 S N 0.078 115.804 115.700 0.042 0.000 2.603 263 S HA 0.421 4.892 4.470 0.001 0.000 0.274 263 S C -1.400 173.151 174.600 -0.081 0.000 1.168 263 S CA -0.820 57.380 58.200 0.001 0.000 0.963 263 S CB 0.482 63.706 63.200 0.040 0.000 1.078 263 S HN 0.429 nan 8.310 nan 0.000 0.477 264 I N 6.177 126.708 120.570 -0.065 0.000 2.301 264 I HA 0.561 4.731 4.170 0.001 0.000 0.292 264 I C -0.974 175.190 176.117 0.078 0.000 1.046 264 I CA -0.487 60.782 61.300 -0.051 0.000 1.282 264 I CB 0.488 38.461 38.000 -0.045 0.000 1.409 264 I HN 0.425 nan 8.210 nan 0.000 0.484 265 V N 6.894 126.912 119.914 0.174 0.000 2.509 265 V HA 0.484 4.605 4.120 0.001 0.000 0.284 265 V C 0.341 176.550 176.094 0.192 0.000 1.047 265 V CA -0.293 62.137 62.300 0.216 0.000 0.952 265 V CB 1.168 33.203 31.823 0.352 0.000 0.988 265 V HN 0.881 nan 8.190 nan 0.000 0.469 266 S N 3.204 118.966 115.700 0.104 0.000 2.599 266 S HA 0.889 5.359 4.470 0.001 0.000 0.294 266 S C -0.774 173.835 174.600 0.014 0.000 1.094 266 S CA -0.789 57.455 58.200 0.073 0.000 0.931 266 S CB 2.035 65.296 63.200 0.102 0.000 1.093 266 S HN 1.129 nan 8.310 nan 0.000 0.488 267 V N -0.552 119.354 119.914 -0.013 0.000 2.531 267 V HA 0.628 4.748 4.120 0.001 0.000 0.301 267 V C -0.265 175.795 176.094 -0.057 0.000 1.034 267 V CA -1.009 61.254 62.300 -0.061 0.000 0.865 267 V CB 0.558 32.327 31.823 -0.090 0.000 0.995 267 V HN 0.965 nan 8.190 nan 0.000 0.424 268 N N 3.200 121.855 118.700 -0.076 0.000 2.716 268 N HA -0.204 4.537 4.740 0.001 0.000 0.250 268 N C 1.306 176.799 175.510 -0.027 0.000 1.033 268 N CA 2.003 55.014 53.050 -0.066 0.000 0.727 268 N CB -1.182 37.248 38.487 -0.096 0.000 0.950 268 N HN 2.099 nan 8.380 nan 0.000 0.541 269 G N -3.184 105.617 108.800 0.003 0.000 2.162 269 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 269 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 269 G C 0.025 174.939 174.900 0.022 0.000 0.976 269 G CA 0.375 45.486 45.100 0.018 0.000 0.655 269 G HN 0.505 nan 8.290 nan 0.000 0.533 270 V N 1.103 121.029 119.914 0.020 0.000 2.427 270 V HA 0.425 4.546 4.120 0.001 0.000 0.286 270 V C 0.558 176.683 176.094 0.051 0.000 1.034 270 V CA -0.189 62.129 62.300 0.029 0.000 0.893 270 V CB 1.749 33.583 31.823 0.019 0.000 0.982 270 V HN 0.222 nan 8.190 nan 0.000 0.452 271 D N 1.916 122.356 120.400 0.067 0.000 2.360 271 D HA -0.005 4.636 4.640 0.001 0.000 0.210 271 D C 1.734 178.104 176.300 0.117 0.000 1.047 271 D CA 0.415 54.474 54.000 0.099 0.000 0.854 271 D CB 0.620 41.475 40.800 0.092 0.000 0.936 271 D HN 0.571 nan 8.370 nan 0.000 0.514 272 T N -0.100 114.506 114.554 0.086 0.000 2.759 272 T HA -0.017 4.333 4.350 0.001 0.000 0.269 272 T C 1.722 176.485 174.700 0.103 0.000 1.042 272 T CA 1.763 63.916 62.100 0.089 0.000 1.140 272 T CB 0.033 68.937 68.868 0.060 0.000 0.864 272 T HN 0.431 nan 8.240 nan 0.000 0.455 273 G N 1.081 109.914 108.800 0.055 0.000 2.318 273 G HA2 -0.094 3.867 3.960 0.001 0.000 0.172 273 G HA3 -0.094 3.867 3.960 0.001 0.000 0.172 273 G C -0.093 174.751 174.900 -0.092 0.000 1.002 273 G CA 0.124 45.199 45.100 -0.042 0.000 0.697 273 G HN 0.731 nan 8.290 nan 0.000 0.483 274 E N -0.992 119.197 120.200 -0.018 0.000 2.423 274 E HA 0.712 5.062 4.350 0.001 0.000 0.280 274 E C -1.260 175.365 176.600 0.041 0.000 1.030 274 E CA -0.242 56.165 56.400 0.012 0.000 0.812 274 E CB 1.944 31.658 29.700 0.023 0.000 1.313 274 E HN 0.486 nan 8.360 nan 0.000 0.456 275 T N 0.003 114.611 114.554 0.089 0.000 2.827 275 T HA 0.428 4.778 4.350 0.001 0.000 0.328 275 T C -1.650 173.162 174.700 0.188 0.000 1.598 275 T CA -0.340 61.815 62.100 0.091 0.000 1.043 275 T CB 2.015 70.902 68.868 0.032 0.000 1.447 275 T HN 0.496 nan 8.240 nan 0.000 0.491 276 T N 3.436 118.083 114.554 0.154 0.000 2.841 276 T HA 0.672 5.023 4.350 0.001 0.000 0.283 276 T C -0.605 174.205 174.700 0.182 0.000 1.000 276 T CA -0.553 61.674 62.100 0.211 0.000 0.977 276 T CB 1.164 70.111 68.868 0.132 0.000 0.979 276 T HN 0.532 nan 8.240 nan 0.000 0.446 277 M N 2.620 122.393 119.600 0.288 0.000 2.383 277 M HA 0.713 5.194 4.480 0.001 0.000 0.325 277 M C 0.150 176.557 176.300 0.177 0.000 1.092 277 M CA -0.781 54.591 55.300 0.121 0.000 0.961 277 M CB 1.722 34.353 32.600 0.051 0.000 1.672 277 M HN 0.684 nan 8.290 nan 0.000 0.438 278 R N 2.487 122.990 120.500 0.004 0.000 2.599 278 R HA 0.568 4.908 4.340 0.001 0.000 0.295 278 R C -1.961 174.375 176.300 0.060 0.000 0.963 278 R CA -0.586 55.617 56.100 0.171 0.000 0.883 278 R CB 1.210 31.592 30.300 0.136 0.000 1.171 278 R HN 0.858 nan 8.270 nan 0.000 0.450 279 W N 4.485 125.831 121.300 0.077 0.000 2.294 279 W HA 0.215 4.875 4.660 0.001 0.000 0.314 279 W C 0.395 176.940 176.519 0.045 0.000 1.044 279 W CA -0.805 56.558 57.345 0.030 0.000 1.284 279 W CB 1.380 30.828 29.460 -0.020 0.000 1.231 279 W HN 0.992 nan 8.180 nan 0.000 0.419 280 Y N 1.759 122.145 120.300 0.143 0.000 2.546 280 Y HA 0.120 4.670 4.550 0.001 0.000 0.287 280 Y C 0.315 176.280 175.900 0.108 0.000 1.158 280 Y CA 0.269 58.429 58.100 0.100 0.000 1.307 280 Y CB 0.036 38.523 38.460 0.044 0.000 1.036 280 Y HN 0.195 nan 8.280 nan 0.000 0.532 281 K N -0.274 119.942 120.400 -0.306 0.000 2.658 281 K HA 0.715 5.036 4.320 0.001 0.000 0.293 281 K C -1.185 175.355 176.600 -0.100 0.000 1.026 281 K CA -0.648 55.498 56.287 -0.235 0.000 0.871 281 K CB 0.608 32.862 32.500 -0.410 0.000 1.524 281 K HN -0.013 nan 8.250 nan 0.000 0.400 282 A N 0.380 123.170 122.820 -0.050 0.000 2.507 282 A HA 0.548 4.869 4.320 0.001 0.000 0.235 282 A C 0.689 178.296 177.584 0.038 0.000 1.070 282 A CA 1.304 53.339 52.037 -0.002 0.000 0.768 282 A CB -0.720 18.264 19.000 -0.026 0.000 1.011 282 A HN 1.398 nan 8.150 nan 0.000 0.502 283 G N -0.493 108.377 108.800 0.116 0.000 2.369 283 G HA2 0.437 4.398 3.960 0.001 0.000 0.293 283 G HA3 0.437 4.398 3.960 0.001 0.000 0.293 283 G C -0.727 174.345 174.900 0.286 0.000 1.301 283 G CA -0.182 45.003 45.100 0.141 0.000 0.913 283 G HN 1.052 nan 8.290 nan 0.000 0.540 284 T N 0.671 115.353 114.554 0.213 0.000 2.794 284 T HA 0.669 5.020 4.350 0.001 0.000 0.280 284 T C -0.141 174.666 174.700 0.178 0.000 0.987 284 T CA -0.072 62.181 62.100 0.254 0.000 0.993 284 T CB 1.676 70.623 68.868 0.132 0.000 0.939 284 T HN 0.667 nan 8.240 nan 0.000 0.449 285 Q N 2.234 122.174 119.800 0.232 0.000 2.413 285 Q HA 0.490 4.831 4.340 0.001 0.000 0.276 285 Q C -1.035 174.970 176.000 0.009 0.000 1.099 285 Q CA -0.776 54.980 55.803 -0.079 0.000 0.814 285 Q CB 1.297 29.640 28.738 -0.657 0.000 1.379 285 Q HN 0.488 nan 8.270 nan 0.000 0.436 286 N N 2.074 120.728 118.700 -0.076 0.000 2.362 286 N HA 0.400 5.141 4.740 0.001 0.000 0.298 286 N C -1.602 173.831 175.510 -0.127 0.000 1.048 286 N CA -0.477 52.537 53.050 -0.060 0.000 0.858 286 N CB 1.592 40.050 38.487 -0.048 0.000 1.218 286 N HN 0.472 nan 8.380 nan 0.000 0.488 287 L N 2.219 123.354 121.223 -0.146 0.000 2.325 287 L HA 0.460 4.800 4.340 0.001 0.000 0.281 287 L C -0.600 176.170 176.870 -0.167 0.000 1.004 287 L CA -0.165 54.525 54.840 -0.249 0.000 0.823 287 L CB 1.011 42.783 42.059 -0.477 0.000 1.236 287 L HN 0.432 nan 8.230 nan 0.000 0.415 288 T N 6.001 120.474 114.554 -0.136 0.000 2.795 288 T HA 0.570 4.921 4.350 0.001 0.000 0.282 288 T C 0.128 174.781 174.700 -0.079 0.000 0.980 288 T CA -0.409 61.640 62.100 -0.085 0.000 1.012 288 T CB 1.340 70.180 68.868 -0.046 0.000 0.936 288 T HN 0.321 nan 8.240 nan 0.000 0.457 289 I N 2.849 123.375 120.570 -0.072 0.000 2.354 289 I HA 0.518 4.689 4.170 0.001 0.000 0.292 289 I C 0.787 176.853 176.117 -0.086 0.000 0.989 289 I CA -0.662 60.599 61.300 -0.066 0.000 1.188 289 I CB 0.853 38.815 38.000 -0.064 0.000 1.342 289 I HN 0.692 nan 8.210 nan 0.000 0.457 290 G N 3.083 111.848 108.800 -0.058 0.000 2.417 290 G HA2 0.514 4.475 3.960 0.001 0.000 0.334 290 G HA3 0.514 4.475 3.960 0.001 0.000 0.334 290 G C -0.983 173.803 174.900 -0.188 0.000 1.150 290 G CA -0.483 44.513 45.100 -0.174 0.000 0.923 290 G HN 0.538 nan 8.290 nan 0.000 0.485 291 S N -0.728 114.715 115.700 -0.429 0.000 2.775 291 S HA 0.691 5.162 4.470 0.001 0.000 0.277 291 S C 0.132 174.722 174.600 -0.017 0.000 1.156 291 S CA -0.402 57.726 58.200 -0.119 0.000 1.081 291 S CB 0.527 63.735 63.200 0.014 0.000 1.054 291 S HN 1.181 nan 8.310 nan 0.000 0.482 292 R N 4.107 124.676 120.500 0.115 0.000 2.460 292 R HA 0.793 5.133 4.340 0.001 0.000 0.303 292 R C -0.519 175.834 176.300 0.088 0.000 0.968 292 R CA -0.603 55.609 56.100 0.186 0.000 0.889 292 R CB 0.267 30.708 30.300 0.235 0.000 1.123 292 R HN 0.608 nan 8.270 nan 0.000 0.455 293 L N 2.174 123.431 121.223 0.055 0.000 2.454 293 L HA 0.671 5.012 4.340 0.001 0.000 0.256 293 L C 2.094 179.063 176.870 0.165 0.000 1.136 293 L CA 0.519 55.380 54.840 0.035 0.000 0.804 293 L CB -0.548 41.436 42.059 -0.124 0.000 1.181 293 L HN 1.309 nan 8.230 nan 0.000 0.469 294 Y N -0.867 119.633 120.300 0.332 0.000 3.188 294 Y HA 0.052 4.603 4.550 0.001 0.000 0.372 294 Y C 0.883 176.905 175.900 0.203 0.000 1.057 294 Y CA 0.065 58.406 58.100 0.401 0.000 1.371 294 Y CB -1.865 36.904 38.460 0.514 0.000 0.965 294 Y HN 1.515 nan 8.280 nan 0.000 0.588 295 G N 0.048 108.865 108.800 0.027 0.000 2.312 295 G HA2 0.621 4.581 3.960 0.001 0.000 0.322 295 G HA3 0.621 4.581 3.960 0.001 0.000 0.322 295 G C -0.697 174.017 174.900 -0.310 0.000 1.645 295 G CA 0.700 45.810 45.100 0.018 0.000 0.919 295 G HN 2.784 nan 8.290 nan 0.000 0.699 296 E N -0.909 119.149 120.200 -0.236 0.000 2.880 296 E HA -0.205 4.145 4.350 0.001 0.000 0.305 296 E C 0.843 177.219 176.600 -0.374 0.000 1.377 296 E CA 1.250 57.467 56.400 -0.305 0.000 1.484 296 E CB -1.537 27.956 29.700 -0.344 0.000 1.884 296 E HN 1.512 nan 8.360 nan 0.000 0.555 297 S N 0.921 116.360 115.700 -0.436 0.000 3.729 297 S HA 0.265 4.736 4.470 0.001 0.000 0.235 297 S C -0.463 173.914 174.600 -0.372 0.000 1.367 297 S CA 0.340 58.375 58.200 -0.276 0.000 0.907 297 S CB -0.278 62.879 63.200 -0.071 0.000 1.471 297 S HN 0.332 nan 8.310 nan 0.000 0.476 298 S N 4.361 119.807 115.700 -0.423 0.000 3.455 298 S HA 0.160 4.631 4.470 0.001 0.000 0.288 298 S C 0.089 174.532 174.600 -0.262 0.000 1.231 298 S CA -0.179 57.772 58.200 -0.415 0.000 1.031 298 S CB -0.241 62.712 63.200 -0.411 0.000 1.570 298 S HN 0.451 nan 8.310 nan 0.000 0.519 299 K N 2.586 122.900 120.400 -0.144 0.000 2.805 299 K HA 0.393 4.713 4.320 0.001 0.000 0.227 299 K C 0.758 177.265 176.600 -0.155 0.000 1.207 299 K CA -0.210 56.011 56.287 -0.110 0.000 1.153 299 K CB -0.721 31.753 32.500 -0.043 0.000 1.688 299 K HN 0.516 nan 8.250 nan 0.000 0.467 300 I N 0.059 120.433 120.570 -0.326 0.000 3.194 300 I HA 0.201 4.372 4.170 0.001 0.000 0.195 300 I C 0.662 176.699 176.117 -0.134 0.000 1.367 300 I CA 0.245 61.287 61.300 -0.431 0.000 0.832 300 I CB -0.101 37.389 38.000 -0.851 0.000 1.698 300 I HN 0.560 nan 8.210 nan 0.000 0.987 301 Q N 0.209 119.999 119.800 -0.017 0.000 2.680 301 Q HA 0.260 4.601 4.340 0.001 0.000 0.249 301 Q C -2.752 173.327 176.000 0.131 0.000 0.669 301 Q CA -0.709 55.131 55.803 0.061 0.000 1.046 301 Q CB 0.181 28.953 28.738 0.055 0.000 1.458 301 Q HN 0.802 nan 8.270 nan 0.000 0.354 302 P HA 0.192 nan 4.420 nan 0.000 0.270 302 P C 0.238 177.502 177.300 -0.060 0.000 1.181 302 P CA 1.345 64.618 63.100 0.288 0.000 0.767 302 P CB 0.488 32.371 31.700 0.305 0.000 0.799 303 G N -0.667 108.064 108.800 -0.115 0.000 3.250 303 G HA2 0.497 4.457 3.960 0.001 0.000 0.235 303 G HA3 0.497 4.457 3.960 0.001 0.000 0.235 303 G C -0.203 174.653 174.900 -0.074 0.000 3.899 303 G CA 0.164 45.111 45.100 -0.254 0.000 0.435 303 G HN 0.872 nan 8.290 nan 0.000 0.310 304 V N 0.820 120.753 119.914 0.031 0.000 3.677 304 V HA -0.154 3.966 4.120 0.001 0.000 0.479 304 V C 0.257 176.460 176.094 0.181 0.000 0.682 304 V CA 1.225 63.575 62.300 0.084 0.000 1.977 304 V CB -1.264 30.606 31.823 0.078 0.000 2.402 304 V HN 1.061 nan 8.190 nan 0.000 0.501 305 L N 4.406 125.688 121.223 0.099 0.000 2.350 305 L HA 0.863 5.204 4.340 0.001 0.000 0.275 305 L C 0.570 177.477 176.870 0.063 0.000 1.099 305 L CA 0.168 55.064 54.840 0.095 0.000 0.808 305 L CB 1.708 43.772 42.059 0.008 0.000 1.149 305 L HN 1.013 nan 8.230 nan 0.000 0.442 306 S N 0.891 116.621 115.700 0.050 0.000 2.566 306 S HA 0.845 5.316 4.470 0.001 0.000 0.273 306 S C -0.627 173.990 174.600 0.028 0.000 1.157 306 S CA -0.197 58.025 58.200 0.037 0.000 0.938 306 S CB 1.722 64.940 63.200 0.030 0.000 1.087 306 S HN 0.917 nan 8.310 nan 0.000 0.474 307 G N 1.512 110.335 108.800 0.037 0.000 2.663 307 G HA2 0.792 4.753 3.960 0.001 0.000 0.299 307 G HA3 0.792 4.753 3.960 0.001 0.000 0.299 307 G C -1.172 173.755 174.900 0.045 0.000 1.372 307 G CA -0.080 45.042 45.100 0.037 0.000 0.781 307 G HN 1.661 nan 8.290 nan 0.000 0.491 308 S N -1.953 113.779 115.700 0.053 0.000 2.565 308 S HA 0.893 5.364 4.470 0.001 0.000 0.274 308 S C -0.752 173.907 174.600 0.097 0.000 1.144 308 S CA 0.097 58.337 58.200 0.066 0.000 0.849 308 S CB 1.303 64.533 63.200 0.050 0.000 1.103 308 S HN 2.496 nan 8.310 nan 0.000 0.455 309 A N 0.940 123.830 122.820 0.116 0.000 2.587 309 A HA 0.897 5.217 4.320 0.001 0.000 0.293 309 A C -0.561 177.087 177.584 0.107 0.000 1.087 309 A CA -0.831 51.309 52.037 0.171 0.000 0.692 309 A CB 1.630 20.806 19.000 0.293 0.000 1.291 309 A HN 0.918 nan 8.150 nan 0.000 0.407 310 T N 1.805 116.417 114.554 0.097 0.000 2.794 310 T HA 0.486 4.836 4.350 0.001 0.000 0.280 310 T C -0.520 174.188 174.700 0.014 0.000 0.987 310 T CA -0.164 61.967 62.100 0.051 0.000 0.993 310 T CB 0.686 69.583 68.868 0.048 0.000 0.939 310 T HN 0.483 nan 8.240 nan 0.000 0.449 311 L N 5.302 126.542 121.223 0.027 0.000 2.272 311 L HA 0.502 4.842 4.340 0.001 0.000 0.284 311 L C -0.808 176.095 176.870 0.056 0.000 1.045 311 L CA -0.838 54.028 54.840 0.044 0.000 0.842 311 L CB 0.537 42.647 42.059 0.085 0.000 1.224 311 L HN 0.494 nan 8.230 nan 0.000 0.430 312 L N 5.689 126.926 121.223 0.024 0.000 2.312 312 L HA 0.468 4.808 4.340 0.001 0.000 0.281 312 L C -0.607 176.221 176.870 -0.070 0.000 1.070 312 L CA 0.202 55.034 54.840 -0.014 0.000 0.805 312 L CB 1.354 43.398 42.059 -0.024 0.000 1.174 312 L HN 0.581 nan 8.230 nan 0.000 0.434 313 M N 6.726 126.239 119.600 -0.145 0.000 2.125 313 M HA 0.450 4.931 4.480 0.001 0.000 0.321 313 M C -0.994 175.171 176.300 -0.224 0.000 0.983 313 M CA -0.175 54.925 55.300 -0.334 0.000 0.934 313 M CB 1.486 33.858 32.600 -0.379 0.000 1.542 313 M HN 0.458 nan 8.290 nan 0.000 0.424 314 I N 5.026 125.468 120.570 -0.214 0.000 2.321 314 I HA 0.388 4.559 4.170 0.001 0.000 0.291 314 I C -0.646 175.387 176.117 -0.140 0.000 0.998 314 I CA -0.585 60.635 61.300 -0.133 0.000 1.227 314 I CB 0.919 38.866 38.000 -0.087 0.000 1.368 314 I HN 0.569 nan 8.210 nan 0.000 0.466 315 L N 7.840 128.995 121.223 -0.114 0.000 2.295 315 L HA 0.552 4.892 4.340 0.001 0.000 0.285 315 L C -1.612 175.219 176.870 -0.066 0.000 1.035 315 L CA -1.603 53.176 54.840 -0.101 0.000 0.806 315 L CB 0.592 42.587 42.059 -0.106 0.000 1.214 315 L HN 0.488 nan 8.230 nan 0.000 0.426 316 P HA 0.000 nan 4.420 nan 0.000 0.216 316 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 316 P CB 0.000 31.690 31.700 -0.016 0.000 0.726