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 1gfw_1_B DATA FIRST_RESID 185 DATA SEQUENCE HKIPVDADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYH 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 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 175.334 175.328 0.009 0.000 0.993 185 H CA 0.000 56.052 56.048 0.007 0.000 1.023 185 H CB 0.000 29.766 29.762 0.006 0.000 1.292 186 K N 1.474 122.073 120.400 0.331 0.000 2.123 186 K HA 0.693 5.013 4.320 -0.001 0.000 0.248 186 K C -0.648 176.007 176.600 0.091 0.000 0.969 186 K CA -0.616 55.789 56.287 0.197 0.000 0.882 186 K CB 2.028 34.662 32.500 0.223 0.000 1.080 186 K HN 0.359 nan 8.250 nan 0.000 0.441 187 I N -1.287 119.327 120.570 0.072 0.000 2.894 187 I HA 0.547 4.717 4.170 -0.001 0.000 0.302 187 I C -2.556 173.597 176.117 0.061 0.000 1.188 187 I CA -2.680 58.652 61.300 0.054 0.000 1.014 187 I CB 1.677 39.705 38.000 0.046 0.000 1.242 187 I HN 0.388 nan 8.210 nan 0.000 0.430 188 P HA 0.045 nan 4.420 nan 0.000 0.266 188 P C 0.913 178.264 177.300 0.084 0.000 1.193 188 P CA -0.468 62.669 63.100 0.062 0.000 0.770 188 P CB 0.791 32.526 31.700 0.059 0.000 0.836 189 V N -1.857 118.102 119.914 0.075 0.000 3.129 189 V HA -0.002 4.117 4.120 -0.001 0.000 0.259 189 V C 0.984 177.159 176.094 0.135 0.000 1.116 189 V CA 1.305 63.667 62.300 0.103 0.000 1.127 189 V CB -0.549 31.314 31.823 0.068 0.000 0.742 189 V HN 0.354 nan 8.190 nan 0.000 0.474 190 D N 1.315 121.753 120.400 0.063 0.000 2.339 190 D HA 0.342 4.981 4.640 -0.001 0.000 0.217 190 D C 1.052 177.478 176.300 0.210 0.000 1.050 190 D CA 0.755 54.736 54.000 -0.032 0.000 0.856 190 D CB 0.742 41.496 40.800 -0.077 0.000 0.922 190 D HN 0.630 nan 8.370 nan 0.000 0.518 191 A N 0.882 123.849 122.820 0.245 0.000 2.407 191 A HA 0.176 4.496 4.320 -0.001 0.000 0.248 191 A C 0.452 178.208 177.584 0.287 0.000 1.082 191 A CA -0.029 52.144 52.037 0.227 0.000 0.785 191 A CB 0.386 19.462 19.000 0.127 0.000 1.020 191 A HN 0.210 nan 8.150 nan 0.000 0.489 192 D N -0.830 119.672 120.400 0.170 0.000 2.775 192 D HA -0.148 4.492 4.640 -0.001 0.000 0.235 192 D C -0.984 175.258 176.300 -0.096 0.000 1.120 192 D CA 1.372 55.387 54.000 0.025 0.000 0.708 192 D CB -1.536 39.229 40.800 -0.059 0.000 1.084 192 D HN 0.420 nan 8.370 nan 0.000 0.434 193 F N -0.067 119.861 119.950 -0.036 0.000 2.532 193 F HA 0.626 5.153 4.527 -0.000 0.000 0.321 193 F C 0.248 175.937 175.800 -0.184 0.000 1.089 193 F CA -1.018 56.893 58.000 -0.148 0.000 0.926 193 F CB 1.919 40.840 39.000 -0.131 0.000 1.168 193 F HN -0.077 nan 8.300 nan 0.000 0.459 194 L N 3.604 124.724 121.223 -0.172 0.000 2.410 194 L HA 0.569 4.909 4.340 -0.001 0.000 0.270 194 L C -1.921 174.784 176.870 -0.275 0.000 0.983 194 L CA -0.455 54.333 54.840 -0.086 0.000 0.822 194 L CB 1.274 43.367 42.059 0.057 0.000 1.285 194 L HN 0.498 nan 8.230 nan 0.000 0.409 195 Y N 4.272 124.599 120.300 0.046 0.000 2.402 195 Y HA 0.654 5.203 4.550 -0.000 0.000 0.332 195 Y C 0.345 176.138 175.900 -0.179 0.000 0.960 195 Y CA -0.724 57.295 58.100 -0.135 0.000 1.228 195 Y CB 1.778 40.134 38.460 -0.174 0.000 1.120 195 Y HN 0.649 nan 8.280 nan 0.000 0.491 196 A N 4.421 127.210 122.820 -0.052 0.000 2.478 196 A HA 0.518 4.838 4.320 -0.001 0.000 0.327 196 A C -1.338 176.135 177.584 -0.186 0.000 1.431 196 A CA -0.455 51.600 52.037 0.030 0.000 1.014 196 A CB -0.531 18.637 19.000 0.279 0.000 1.143 196 A HN 0.677 nan 8.150 nan 0.000 0.532 197 Y N 1.425 121.648 120.300 -0.128 0.000 2.308 197 Y HA 0.226 4.776 4.550 -0.000 0.000 0.329 197 Y C 1.829 177.315 175.900 -0.690 0.000 1.111 197 Y CA 0.404 58.336 58.100 -0.280 0.000 1.179 197 Y CB 1.620 39.995 38.460 -0.142 0.000 1.201 197 Y HN 0.784 nan 8.280 nan 0.000 0.483 198 S N -0.333 114.944 115.700 -0.706 0.000 2.453 198 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 198 S C 0.440 174.836 174.600 -0.341 0.000 1.005 198 S CA 0.840 58.457 58.200 -0.973 0.000 0.949 198 S CB -0.400 62.506 63.200 -0.490 0.000 0.774 198 S HN 0.666 nan 8.310 nan 0.000 0.510 199 T N 0.429 114.889 114.554 -0.158 0.000 2.865 199 T HA 0.789 5.138 4.350 -0.001 0.000 0.294 199 T C -0.336 174.328 174.700 -0.060 0.000 1.119 199 T CA -0.566 61.494 62.100 -0.066 0.000 1.007 199 T CB 1.471 70.338 68.868 -0.002 0.000 1.225 199 T HN 0.348 nan 8.240 nan 0.000 0.515 200 A N 2.244 125.027 122.820 -0.061 0.000 2.406 200 A HA 0.591 4.911 4.320 -0.001 0.000 0.243 200 A C -2.179 175.407 177.584 0.003 0.000 1.082 200 A CA -1.221 50.785 52.037 -0.052 0.000 0.786 200 A CB -0.741 18.192 19.000 -0.111 0.000 1.029 200 A HN 0.663 nan 8.150 nan 0.000 0.495 201 P HA 0.261 nan 4.420 nan 0.000 0.271 201 P C 0.816 178.107 177.300 -0.015 0.000 1.216 201 P CA 1.289 64.324 63.100 -0.108 0.000 0.771 201 P CB 0.992 32.583 31.700 -0.182 0.000 0.864 202 G N 1.741 110.483 108.800 -0.097 0.000 2.258 202 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.233 202 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.233 202 G C -0.100 174.636 174.900 -0.272 0.000 1.006 202 G CA -0.263 44.724 45.100 -0.187 0.000 0.620 202 G HN 0.469 nan 8.290 nan 0.000 0.511 203 Y N -0.317 119.894 120.300 -0.148 0.000 2.289 203 Y HA 0.666 5.215 4.550 -0.001 0.000 0.332 203 Y C 1.012 176.808 175.900 -0.174 0.000 1.324 203 Y CA -0.748 57.278 58.100 -0.123 0.000 1.478 203 Y CB 0.257 38.703 38.460 -0.024 0.000 1.378 203 Y HN 0.143 nan 8.280 nan 0.000 0.558 204 Y N -0.236 120.102 120.300 0.064 0.000 2.300 204 Y HA 0.264 4.813 4.550 -0.001 0.000 0.328 204 Y C 0.327 176.105 175.900 -0.202 0.000 1.270 204 Y CA -0.232 57.776 58.100 -0.154 0.000 1.352 204 Y CB 1.195 39.464 38.460 -0.318 0.000 1.286 204 Y HN 0.330 nan 8.280 nan 0.000 0.536 205 S N 2.813 118.453 115.700 -0.099 0.000 2.667 205 S HA 0.334 4.804 4.470 -0.001 0.000 0.304 205 S C -1.338 173.055 174.600 -0.345 0.000 1.135 205 S CA -0.792 57.318 58.200 -0.150 0.000 1.125 205 S CB -0.197 62.964 63.200 -0.065 0.000 0.996 205 S HN 0.526 nan 8.310 nan 0.000 0.474 206 W N 3.539 124.589 121.300 -0.418 0.000 2.170 206 W HA 0.424 5.083 4.660 -0.001 0.000 0.342 206 W C 1.057 177.222 176.519 -0.589 0.000 1.294 206 W CA -0.175 56.716 57.345 -0.756 0.000 1.246 206 W CB 0.399 28.783 29.460 -1.792 0.000 1.156 206 W HN 0.498 nan 8.180 nan 0.000 0.572 207 R N 2.554 122.992 120.500 -0.102 0.000 2.584 207 R HA 0.169 4.509 4.340 -0.001 0.000 0.276 207 R C -1.150 175.294 176.300 0.240 0.000 1.046 207 R CA -0.752 55.401 56.100 0.087 0.000 0.906 207 R CB 1.335 31.653 30.300 0.031 0.000 1.215 207 R HN 0.654 nan 8.270 nan 0.000 0.449 208 N N 2.184 121.092 118.700 0.347 0.000 2.424 208 N HA 0.060 4.799 4.740 -0.001 0.000 0.271 208 N C -0.164 175.469 175.510 0.205 0.000 0.985 208 N CA -0.209 53.043 53.050 0.337 0.000 0.921 208 N CB 1.816 40.561 38.487 0.430 0.000 1.149 208 N HN 0.530 nan 8.380 nan 0.000 0.492 209 S N 3.074 118.864 115.700 0.150 0.000 2.428 209 S HA -0.201 4.269 4.470 -0.001 0.000 0.240 209 S C 1.468 176.124 174.600 0.092 0.000 1.036 209 S CA 1.480 59.739 58.200 0.099 0.000 1.009 209 S CB 0.010 63.255 63.200 0.075 0.000 0.803 209 S HN 0.729 nan 8.310 nan 0.000 0.486 210 K N 0.428 120.890 120.400 0.104 0.000 2.157 210 K HA 0.031 4.350 4.320 -0.001 0.000 0.207 210 K C 1.018 177.674 176.600 0.092 0.000 1.030 210 K CA 0.891 57.228 56.287 0.083 0.000 0.965 210 K CB -0.007 32.534 32.500 0.068 0.000 0.877 210 K HN 0.119 nan 8.250 nan 0.000 0.460 211 D N 0.581 121.052 120.400 0.118 0.000 2.347 211 D HA 0.064 4.704 4.640 -0.001 0.000 0.215 211 D C 0.919 177.315 176.300 0.160 0.000 0.976 211 D CA 1.101 55.176 54.000 0.126 0.000 0.884 211 D CB 0.566 41.445 40.800 0.131 0.000 0.915 211 D HN 0.538 nan 8.370 nan 0.000 0.526 212 G N 0.842 109.752 108.800 0.182 0.000 2.549 212 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.404 212 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.404 212 G C -0.189 174.877 174.900 0.277 0.000 1.292 212 G CA -0.242 44.970 45.100 0.186 0.000 0.935 212 G HN 0.323 nan 8.290 nan 0.000 0.512 213 S N -0.511 115.339 115.700 0.250 0.000 2.592 213 S HA 0.449 4.919 4.470 -0.001 0.000 0.271 213 S C 1.162 176.019 174.600 0.430 0.000 1.326 213 S CA 0.615 58.996 58.200 0.301 0.000 1.024 213 S CB 0.924 64.252 63.200 0.214 0.000 0.921 213 S HN 0.876 nan 8.310 nan 0.000 0.527 214 W N 1.376 122.716 121.300 0.067 0.000 2.333 214 W HA -0.054 4.605 4.660 -0.001 0.000 0.316 214 W C 2.051 178.439 176.519 -0.219 0.000 1.215 214 W CA 0.153 57.309 57.345 -0.314 0.000 1.278 214 W CB -1.643 27.482 29.460 -0.557 0.000 1.154 214 W HN 0.858 nan 8.180 nan 0.000 0.486 215 F N 1.219 121.217 119.950 0.080 0.000 2.025 215 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 215 F C 2.138 177.984 175.800 0.077 0.000 1.132 215 F CA 1.750 59.781 58.000 0.051 0.000 1.191 215 F CB -0.946 38.095 39.000 0.068 0.000 0.963 215 F HN -0.299 nan 8.300 nan 0.000 0.481 216 I N 0.376 120.910 120.570 -0.059 0.000 2.614 216 I HA -0.251 3.919 4.170 -0.001 0.000 0.258 216 I C 2.307 178.390 176.117 -0.057 0.000 1.189 216 I CA 1.182 62.390 61.300 -0.154 0.000 1.462 216 I CB -1.685 36.322 38.000 0.012 0.000 1.092 216 I HN 0.435 nan 8.210 nan 0.000 0.442 217 Q N 0.956 120.790 119.800 0.056 0.000 1.994 217 Q HA -0.141 4.199 4.340 -0.001 0.000 0.198 217 Q C 2.338 178.391 176.000 0.089 0.000 0.976 217 Q CA 2.152 58.027 55.803 0.119 0.000 0.828 217 Q CB 0.168 29.061 28.738 0.258 0.000 0.894 217 Q HN 0.375 nan 8.270 nan 0.000 0.432 218 S N 0.986 116.741 115.700 0.092 0.000 2.419 218 S HA -0.138 4.332 4.470 -0.001 0.000 0.233 218 S C 1.751 176.339 174.600 -0.020 0.000 1.016 218 S CA 0.906 59.158 58.200 0.087 0.000 0.974 218 S CB -0.235 63.020 63.200 0.093 0.000 0.786 218 S HN 0.357 nan 8.310 nan 0.000 0.492 219 L N 1.204 122.310 121.223 -0.195 0.000 2.072 219 L HA -0.004 4.336 4.340 -0.001 0.000 0.205 219 L C 2.152 178.980 176.870 -0.071 0.000 1.079 219 L CA 1.599 56.300 54.840 -0.232 0.000 0.752 219 L CB -0.783 40.948 42.059 -0.546 0.000 0.906 219 L HN 0.292 nan 8.230 nan 0.000 0.436 220 C N -0.458 118.804 119.300 -0.063 0.000 2.440 220 C HA 0.022 4.481 4.460 -0.001 0.000 0.278 220 C C 2.974 177.969 174.990 0.009 0.000 1.295 220 C CA 0.402 59.406 59.018 -0.024 0.000 1.738 220 C CB -1.527 26.200 27.740 -0.022 0.000 1.987 220 C HN 0.713 nan 8.230 nan 0.000 0.492 221 A N 0.280 123.118 122.820 0.030 0.000 1.845 221 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 221 A C 2.034 179.659 177.584 0.068 0.000 1.195 221 A CA 2.083 54.146 52.037 0.045 0.000 0.616 221 A CB -0.621 18.421 19.000 0.071 0.000 0.832 221 A HN 0.432 nan 8.150 nan 0.000 0.443 222 M N -0.291 119.385 119.600 0.127 0.000 2.117 222 M HA -0.032 4.447 4.480 -0.001 0.000 0.262 222 M C 2.028 178.483 176.300 0.258 0.000 1.065 222 M CA 1.190 56.640 55.300 0.250 0.000 1.114 222 M CB -0.799 31.951 32.600 0.250 0.000 1.361 222 M HN 0.399 nan 8.290 nan 0.000 0.408 223 L N -0.156 121.167 121.223 0.167 0.000 1.989 223 L HA -0.289 4.051 4.340 -0.001 0.000 0.211 223 L C 2.380 179.302 176.870 0.086 0.000 1.071 223 L CA 1.860 56.788 54.840 0.147 0.000 0.749 223 L CB -0.973 41.105 42.059 0.032 0.000 0.890 223 L HN 0.391 nan 8.230 nan 0.000 0.431 224 K N 0.194 120.607 120.400 0.021 0.000 2.147 224 K HA -0.266 4.054 4.320 -0.001 0.000 0.205 224 K C 1.988 178.555 176.600 -0.055 0.000 1.049 224 K CA 1.697 57.974 56.287 -0.017 0.000 0.936 224 K CB -0.297 32.184 32.500 -0.032 0.000 0.722 224 K HN 0.340 nan 8.250 nan 0.000 0.446 225 Q N -0.701 119.031 119.800 -0.113 0.000 2.389 225 Q HA -0.060 4.280 4.340 -0.001 0.000 0.204 225 Q C 0.235 175.892 176.000 -0.573 0.000 0.944 225 Q CA 0.815 56.390 55.803 -0.380 0.000 0.908 225 Q CB 0.297 28.710 28.738 -0.540 0.000 1.002 225 Q HN 0.553 nan 8.270 nan 0.000 0.493 226 Y N -2.951 117.417 120.300 0.114 0.000 2.648 226 Y HA 0.418 4.968 4.550 -0.000 0.000 0.270 226 Y C 1.543 177.585 175.900 0.237 0.000 1.043 226 Y CA -0.057 58.138 58.100 0.160 0.000 1.238 226 Y CB -0.056 38.507 38.460 0.172 0.000 1.385 226 Y HN 0.131 nan 8.280 nan 0.000 0.569 227 A N 0.858 123.899 122.820 0.368 0.000 2.093 227 A HA -0.240 4.079 4.320 -0.001 0.000 0.222 227 A C 1.391 179.277 177.584 0.504 0.000 1.162 227 A CA 2.398 54.701 52.037 0.443 0.000 0.655 227 A CB -0.592 18.543 19.000 0.224 0.000 0.805 227 A HN 0.483 nan 8.150 nan 0.000 0.461 228 D N -2.196 118.420 120.400 0.360 0.000 2.463 228 D HA 0.176 4.816 4.640 -0.001 0.000 0.224 228 D C 0.797 177.181 176.300 0.140 0.000 1.174 228 D CA 0.077 54.248 54.000 0.286 0.000 0.829 228 D CB 0.131 40.980 40.800 0.083 0.000 0.993 228 D HN 0.518 nan 8.370 nan 0.000 0.497 229 K N -0.590 120.019 120.400 0.348 0.000 2.735 229 K HA 0.270 4.589 4.320 -0.001 0.000 0.197 229 K C 0.568 177.422 176.600 0.422 0.000 1.468 229 K CA -0.066 56.401 56.287 0.300 0.000 1.109 229 K CB 0.960 33.661 32.500 0.336 0.000 1.732 229 K HN -0.019 nan 8.250 nan 0.000 0.541 230 L N 1.981 123.472 121.223 0.446 0.000 2.375 230 L HA 0.320 4.659 4.340 -0.001 0.000 0.268 230 L C 0.388 177.466 176.870 0.347 0.000 1.058 230 L CA -0.874 54.191 54.840 0.376 0.000 0.803 230 L CB 1.022 43.210 42.059 0.215 0.000 1.212 230 L HN 0.146 nan 8.230 nan 0.000 0.451 231 E N 0.533 120.806 120.200 0.122 0.000 2.366 231 E HA -0.031 4.319 4.350 -0.001 0.000 0.266 231 E C 0.489 176.969 176.600 -0.199 0.000 1.051 231 E CA -0.242 55.875 56.400 -0.472 0.000 0.884 231 E CB 0.875 30.137 29.700 -0.731 0.000 1.006 231 E HN 0.440 nan 8.360 nan 0.000 0.417 232 F N 3.968 123.625 119.950 -0.487 0.000 2.063 232 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 232 F C 1.954 177.675 175.800 -0.133 0.000 1.105 232 F CA 1.744 59.573 58.000 -0.284 0.000 1.215 232 F CB -0.200 38.560 39.000 -0.399 0.000 0.972 232 F HN 0.490 nan 8.300 nan 0.000 0.483 233 M N -0.914 118.555 119.600 -0.218 0.000 2.213 233 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 233 M C 2.234 178.499 176.300 -0.060 0.000 1.062 233 M CA 1.570 56.731 55.300 -0.232 0.000 1.105 233 M CB -1.838 30.654 32.600 -0.180 0.000 1.385 233 M HN 0.374 nan 8.290 nan 0.000 0.417 234 H N -0.591 118.421 119.070 -0.097 0.000 2.428 234 H HA 0.026 4.581 4.556 -0.001 0.000 0.296 234 H C 2.199 177.475 175.328 -0.086 0.000 1.062 234 H CA 0.700 56.702 56.048 -0.077 0.000 1.350 234 H CB 0.284 30.016 29.762 -0.050 0.000 1.403 234 H HN 0.274 nan 8.280 nan 0.000 0.533 235 I N 0.794 121.415 120.570 0.085 0.000 2.113 235 I HA -0.291 3.879 4.170 -0.001 0.000 0.238 235 I C 2.046 178.178 176.117 0.026 0.000 1.070 235 I CA 1.182 62.538 61.300 0.093 0.000 1.332 235 I CB -0.253 37.926 38.000 0.299 0.000 1.044 235 I HN 0.213 nan 8.210 nan 0.000 0.402 236 L N 0.171 121.332 121.223 -0.102 0.000 2.263 236 L HA -0.226 4.114 4.340 -0.001 0.000 0.216 236 L C 2.396 179.259 176.870 -0.012 0.000 1.111 236 L CA 1.294 56.067 54.840 -0.111 0.000 0.773 236 L CB -0.953 40.913 42.059 -0.322 0.000 0.906 236 L HN 0.335 nan 8.230 nan 0.000 0.439 237 T N -1.357 113.190 114.554 -0.011 0.000 2.985 237 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 237 T C 2.009 176.717 174.700 0.013 0.000 1.076 237 T CA 0.541 62.647 62.100 0.009 0.000 1.135 237 T CB 0.013 68.887 68.868 0.009 0.000 0.890 237 T HN 0.259 nan 8.240 nan 0.000 0.480 238 R N 0.774 121.276 120.500 0.003 0.000 2.093 238 R HA 0.083 4.423 4.340 -0.001 0.000 0.224 238 R C 2.413 178.758 176.300 0.074 0.000 1.101 238 R CA 0.682 56.790 56.100 0.014 0.000 0.979 238 R CB -0.977 29.310 30.300 -0.021 0.000 0.877 238 R HN 0.290 nan 8.270 nan 0.000 0.441 239 V N 2.367 122.332 119.914 0.085 0.000 2.490 239 V HA -0.229 3.891 4.120 -0.001 0.000 0.250 239 V C 1.713 177.892 176.094 0.142 0.000 1.061 239 V CA 1.664 64.033 62.300 0.114 0.000 1.064 239 V CB -0.576 31.310 31.823 0.105 0.000 0.670 239 V HN 0.270 nan 8.190 nan 0.000 0.461 240 N N 0.165 118.935 118.700 0.117 0.000 2.171 240 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 240 N C 1.963 177.530 175.510 0.096 0.000 1.021 240 N CA 1.211 54.327 53.050 0.111 0.000 0.854 240 N CB -0.379 38.152 38.487 0.073 0.000 0.994 240 N HN 0.420 nan 8.380 nan 0.000 0.426 241 R N 0.996 121.544 120.500 0.081 0.000 2.148 241 R HA 0.040 4.379 4.340 -0.001 0.000 0.223 241 R C 1.927 178.293 176.300 0.110 0.000 1.088 241 R CA 0.935 57.081 56.100 0.076 0.000 0.985 241 R CB 0.104 30.435 30.300 0.051 0.000 0.880 241 R HN 0.100 nan 8.270 nan 0.000 0.451 242 K N -0.112 120.372 120.400 0.140 0.000 2.057 242 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 242 K C 1.779 178.574 176.600 0.326 0.000 1.050 242 K CA 1.388 57.802 56.287 0.211 0.000 0.935 242 K CB 0.097 32.730 32.500 0.222 0.000 0.715 242 K HN 0.026 nan 8.250 nan 0.000 0.439 243 V N 1.198 121.226 119.914 0.190 0.000 2.270 243 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 243 V C 2.397 178.598 176.094 0.179 0.000 1.043 243 V CA 1.994 64.313 62.300 0.031 0.000 1.014 243 V CB -0.663 31.184 31.823 0.041 0.000 0.645 243 V HN 0.500 nan 8.190 nan 0.000 0.447 244 A N 0.572 123.481 122.820 0.148 0.000 1.917 244 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 244 A C 2.400 180.049 177.584 0.109 0.000 1.182 244 A CA 2.941 55.051 52.037 0.120 0.000 0.633 244 A CB -0.861 18.186 19.000 0.078 0.000 0.819 244 A HN 0.660 nan 8.150 nan 0.000 0.448 245 T N -3.631 110.988 114.554 0.108 0.000 3.040 245 T HA 0.166 4.516 4.350 -0.001 0.000 0.252 245 T C 1.442 176.161 174.700 0.031 0.000 1.064 245 T CA 0.917 63.054 62.100 0.062 0.000 1.110 245 T CB 0.038 68.933 68.868 0.045 0.000 0.921 245 T HN 0.565 nan 8.240 nan 0.000 0.480 246 E N -0.032 120.214 120.200 0.076 0.000 2.364 246 E HA 0.266 4.615 4.350 -0.001 0.000 0.196 246 E C -0.524 175.873 176.600 -0.338 0.000 0.990 246 E CA 0.123 56.448 56.400 -0.125 0.000 0.886 246 E CB 0.250 29.829 29.700 -0.202 0.000 0.866 246 E HN 0.528 nan 8.360 nan 0.000 0.493 247 F N 0.833 120.537 119.950 -0.409 0.000 2.492 247 F HA 0.429 4.955 4.527 -0.001 0.000 0.327 247 F C 0.112 175.519 175.800 -0.654 0.000 1.079 247 F CA -0.954 56.527 58.000 -0.866 0.000 0.967 247 F CB 1.730 39.670 39.000 -1.767 0.000 1.169 247 F HN -0.248 nan 8.300 nan 0.000 0.472 248 E N 1.403 121.357 120.200 -0.410 0.000 2.415 248 E HA 0.199 4.549 4.350 -0.001 0.000 0.302 248 E C -1.294 175.325 176.600 0.031 0.000 0.907 248 E CA -0.610 55.765 56.400 -0.042 0.000 0.798 248 E CB 1.478 31.140 29.700 -0.065 0.000 1.315 248 E HN 0.667 nan 8.360 nan 0.000 0.396 249 S N 3.944 119.669 115.700 0.042 0.000 2.552 249 S HA 0.164 4.634 4.470 -0.001 0.000 0.289 249 S C -0.297 174.244 174.600 -0.099 0.000 1.304 249 S CA -0.363 57.686 58.200 -0.252 0.000 1.063 249 S CB 0.229 62.636 63.200 -1.322 0.000 0.848 249 S HN 0.408 nan 8.310 nan 0.000 0.499 250 F N 2.553 122.501 119.950 -0.004 0.000 2.469 250 F HA 0.682 5.209 4.527 -0.000 0.000 0.332 250 F C -0.020 175.912 175.800 0.220 0.000 1.103 250 F CA -0.238 57.891 58.000 0.214 0.000 0.979 250 F CB 1.962 41.037 39.000 0.125 0.000 1.137 250 F HN 0.803 nan 8.300 nan 0.000 0.463 251 S N 5.204 120.665 115.700 -0.399 0.000 2.548 251 S HA 0.315 4.785 4.470 -0.001 0.000 0.278 251 S C 0.254 174.593 174.600 -0.433 0.000 1.150 251 S CA -0.674 57.313 58.200 -0.355 0.000 0.907 251 S CB 0.365 63.615 63.200 0.083 0.000 1.108 251 S HN 0.666 nan 8.310 nan 0.000 0.459 252 F N 1.257 121.067 119.950 -0.234 0.000 2.333 252 F HA -0.011 4.515 4.527 -0.001 0.000 0.300 252 F C 1.396 177.138 175.800 -0.096 0.000 1.083 252 F CA 0.330 58.220 58.000 -0.183 0.000 1.395 252 F CB 0.234 39.201 39.000 -0.054 0.000 1.056 252 F HN 0.469 nan 8.300 nan 0.000 0.529 253 D N 0.513 121.012 120.400 0.164 0.000 2.380 253 D HA 0.285 4.925 4.640 -0.001 0.000 0.230 253 D C 0.948 177.365 176.300 0.194 0.000 1.154 253 D CA 0.188 54.307 54.000 0.199 0.000 0.859 253 D CB 1.416 42.401 40.800 0.307 0.000 1.045 253 D HN 0.093 nan 8.370 nan 0.000 0.495 254 A N 3.541 126.433 122.820 0.120 0.000 1.881 254 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 254 A C 2.133 179.775 177.584 0.096 0.000 1.215 254 A CA 2.499 54.601 52.037 0.109 0.000 0.648 254 A CB -1.069 17.969 19.000 0.064 0.000 0.832 254 A HN 0.654 nan 8.150 nan 0.000 0.455 255 T N -0.630 113.943 114.554 0.031 0.000 2.624 255 T HA -0.237 4.113 4.350 -0.001 0.000 0.266 255 T C 1.173 175.719 174.700 -0.257 0.000 1.050 255 T CA 2.129 64.128 62.100 -0.169 0.000 1.163 255 T CB -0.507 68.163 68.868 -0.329 0.000 0.861 255 T HN 0.473 nan 8.240 nan 0.000 0.443 256 F N -0.407 119.621 119.950 0.130 0.000 2.693 256 F HA 0.310 4.837 4.527 -0.000 0.000 0.303 256 F C 0.830 176.749 175.800 0.198 0.000 1.097 256 F CA -0.710 57.423 58.000 0.221 0.000 1.330 256 F CB -0.301 38.830 39.000 0.218 0.000 1.067 256 F HN 0.149 nan 8.300 nan 0.000 0.565 257 H N 0.825 119.973 119.070 0.129 0.000 2.525 257 H HA 0.558 5.114 4.556 -0.001 0.000 0.339 257 H C 0.641 175.962 175.328 -0.013 0.000 1.109 257 H CA -0.458 55.582 56.048 -0.013 0.000 1.352 257 H CB 1.052 30.757 29.762 -0.095 0.000 1.461 257 H HN 0.186 nan 8.280 nan 0.000 0.533 258 A N 3.374 125.700 122.820 -0.823 0.000 2.800 258 A HA -0.164 4.156 4.320 -0.001 0.000 0.292 258 A C -0.327 177.134 177.584 -0.205 0.000 1.474 258 A CA 0.655 52.383 52.037 -0.516 0.000 0.744 258 A CB -1.952 16.776 19.000 -0.454 0.000 1.044 258 A HN 0.498 nan 8.150 nan 0.000 0.489 259 K N 0.282 120.562 120.400 -0.200 0.000 2.118 259 K HA 0.681 5.001 4.320 -0.001 0.000 0.254 259 K C 0.356 176.936 176.600 -0.034 0.000 0.961 259 K CA -0.534 55.721 56.287 -0.054 0.000 0.876 259 K CB 1.187 33.762 32.500 0.124 0.000 1.077 259 K HN 0.407 nan 8.250 nan 0.000 0.440 260 K N 1.081 121.537 120.400 0.092 0.000 2.393 260 K HA 0.411 4.731 4.320 -0.001 0.000 0.241 260 K C -0.448 176.285 176.600 0.222 0.000 1.055 260 K CA -0.728 55.663 56.287 0.172 0.000 0.951 260 K CB 1.212 33.774 32.500 0.104 0.000 1.285 260 K HN 0.624 nan 8.250 nan 0.000 0.500 261 Q N 0.421 120.371 119.800 0.250 0.000 2.438 261 Q HA 0.382 4.722 4.340 -0.001 0.000 0.272 261 Q C -1.836 174.239 176.000 0.125 0.000 0.994 261 Q CA -0.514 55.406 55.803 0.196 0.000 0.887 261 Q CB 1.643 30.566 28.738 0.309 0.000 1.432 261 Q HN 0.422 nan 8.270 nan 0.000 0.392 262 I N 4.753 125.336 120.570 0.021 0.000 2.468 262 I HA 0.464 4.634 4.170 -0.001 0.000 0.285 262 I C -2.511 173.598 176.117 -0.013 0.000 1.039 262 I CA -2.214 59.091 61.300 0.008 0.000 1.074 262 I CB 1.934 39.908 38.000 -0.043 0.000 1.228 262 I HN 0.600 nan 8.210 nan 0.000 0.436 263 P HA 0.104 nan 4.420 nan 0.000 0.273 263 P C -0.857 176.424 177.300 -0.032 0.000 1.250 263 P CA -0.290 62.769 63.100 -0.069 0.000 0.793 263 P CB 0.753 32.462 31.700 0.016 0.000 1.011 264 C N 3.147 122.429 119.300 -0.030 0.000 2.344 264 C HA 0.517 4.977 4.460 -0.001 0.000 0.326 264 C C -0.298 174.758 174.990 0.110 0.000 1.201 264 C CA -0.657 58.389 59.018 0.045 0.000 1.410 264 C CB -1.600 26.167 27.740 0.045 0.000 2.070 264 C HN 0.391 nan 8.230 nan 0.000 0.445 265 I N 6.603 127.219 120.570 0.077 0.000 2.337 265 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 265 I C -0.175 176.011 176.117 0.115 0.000 1.046 265 I CA 0.022 61.368 61.300 0.077 0.000 1.324 265 I CB 0.912 38.920 38.000 0.014 0.000 1.409 265 I HN 0.294 nan 8.210 nan 0.000 0.494 266 V N 5.557 125.586 119.914 0.192 0.000 2.293 266 V HA 0.228 4.347 4.120 -0.001 0.000 0.275 266 V C 0.107 176.357 176.094 0.260 0.000 1.021 266 V CA -0.257 62.186 62.300 0.237 0.000 0.815 266 V CB 1.237 33.272 31.823 0.354 0.000 1.025 266 V HN 0.769 nan 8.190 nan 0.000 0.448 267 S N 6.284 122.085 115.700 0.169 0.000 2.456 267 S HA 0.623 5.092 4.470 -0.001 0.000 0.316 267 S C 0.263 174.951 174.600 0.146 0.000 1.089 267 S CA -0.718 57.569 58.200 0.145 0.000 1.101 267 S CB 0.769 64.008 63.200 0.065 0.000 0.995 267 S HN 0.631 nan 8.310 nan 0.000 0.468 268 M N 5.661 125.370 119.600 0.182 0.000 2.778 268 M HA 0.309 4.789 4.480 -0.001 0.000 0.359 268 M C -0.822 175.553 176.300 0.125 0.000 1.216 268 M CA -0.052 55.346 55.300 0.164 0.000 0.935 268 M CB -0.624 32.114 32.600 0.230 0.000 1.330 268 M HN 0.363 nan 8.290 nan 0.000 0.516 269 L N 1.297 122.566 121.223 0.077 0.000 2.395 269 L HA 0.297 4.636 4.340 -0.001 0.000 0.269 269 L C 1.536 178.416 176.870 0.017 0.000 1.133 269 L CA -0.136 54.723 54.840 0.031 0.000 0.812 269 L CB 1.135 43.193 42.059 -0.001 0.000 1.125 269 L HN 0.371 nan 8.230 nan 0.000 0.452 270 T N -2.321 112.235 114.554 0.003 0.000 3.054 270 T HA 0.287 4.637 4.350 -0.001 0.000 0.255 270 T C 0.324 175.014 174.700 -0.017 0.000 1.035 270 T CA -0.185 61.914 62.100 -0.000 0.000 0.941 270 T CB 0.119 68.992 68.868 0.008 0.000 1.026 270 T HN 0.531 nan 8.240 nan 0.000 0.533 271 K N 0.665 121.044 120.400 -0.035 0.000 2.555 271 K HA 0.419 4.738 4.320 -0.001 0.000 0.279 271 K C -1.039 175.509 176.600 -0.086 0.000 0.986 271 K CA -0.885 55.375 56.287 -0.045 0.000 0.880 271 K CB 2.217 34.693 32.500 -0.040 0.000 1.474 271 K HN 0.156 nan 8.250 nan 0.000 0.433 272 E N 0.847 120.988 120.200 -0.098 0.000 2.408 272 E HA 0.160 4.509 4.350 -0.001 0.000 0.259 272 E C -0.892 175.521 176.600 -0.311 0.000 1.110 272 E CA -0.389 55.880 56.400 -0.219 0.000 0.929 272 E CB 0.540 30.133 29.700 -0.178 0.000 0.971 272 E HN 0.092 nan 8.360 nan 0.000 0.438 273 L N 2.957 123.847 121.223 -0.556 0.000 2.404 273 L HA 0.321 4.661 4.340 -0.001 0.000 0.272 273 L C -1.914 174.424 176.870 -0.886 0.000 0.980 273 L CA -0.508 53.987 54.840 -0.576 0.000 0.836 273 L CB 0.692 42.487 42.059 -0.441 0.000 1.238 273 L HN 0.398 nan 8.230 nan 0.000 0.408 274 Y N 4.952 124.953 120.300 -0.498 0.000 2.331 274 Y HA 0.346 4.895 4.550 -0.001 0.000 0.334 274 Y C 0.424 175.999 175.900 -0.543 0.000 0.960 274 Y CA -0.591 57.135 58.100 -0.623 0.000 1.130 274 Y CB 1.268 39.198 38.460 -0.882 0.000 1.164 274 Y HN 0.496 nan 8.280 nan 0.000 0.458 275 F N 0.715 120.591 119.950 -0.123 0.000 2.365 275 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 275 F C 0.809 176.636 175.800 0.046 0.000 1.090 275 F CA 0.000 57.968 58.000 -0.054 0.000 1.408 275 F CB -0.644 38.339 39.000 -0.028 0.000 1.060 275 F HN 0.491 nan 8.300 nan 0.000 0.534 276 Y N -0.225 120.242 120.300 0.280 0.000 2.496 276 Y HA 0.585 5.134 4.550 -0.001 0.000 0.325 276 Y C 0.388 176.393 175.900 0.175 0.000 1.271 276 Y CA -1.809 56.385 58.100 0.156 0.000 1.368 276 Y CB 0.118 38.624 38.460 0.076 0.000 1.415 276 Y HN 0.094 nan 8.280 nan 0.000 0.527 277 H N 0.000 119.307 119.070 0.394 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.181 56.048 0.221 0.000 1.023 277 H CB 0.000 29.808 29.762 0.076 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496