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 3gjq_1_D DATA FIRST_RESID 185 DATA SEQUENCE HKIPVEADFL 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 0.000 175.331 175.328 0.005 0.000 0.993 185 H CA 0.000 56.050 56.048 0.003 0.000 1.023 185 H CB 0.000 29.764 29.762 0.004 0.000 1.292 186 K N 1.194 121.700 120.400 0.176 0.000 2.598 186 K HA 0.455 4.776 4.320 0.001 0.000 0.271 186 K C -1.480 175.164 176.600 0.072 0.000 0.947 186 K CA -0.469 55.888 56.287 0.117 0.000 0.854 186 K CB 2.075 34.656 32.500 0.136 0.000 1.401 186 K HN 0.177 nan 8.250 nan 0.000 0.415 187 I N -0.402 120.202 120.570 0.056 0.000 2.892 187 I HA 0.688 4.858 4.170 0.001 0.000 0.306 187 I C -2.440 173.709 176.117 0.053 0.000 1.078 187 I CA -2.525 58.805 61.300 0.049 0.000 1.032 187 I CB 1.708 39.733 38.000 0.042 0.000 1.229 187 I HN 0.447 nan 8.210 nan 0.000 0.435 188 P HA 0.107 nan 4.420 nan 0.000 0.269 188 P C 0.792 178.142 177.300 0.082 0.000 1.209 188 P CA -0.547 62.589 63.100 0.060 0.000 0.776 188 P CB 1.004 32.740 31.700 0.060 0.000 0.876 189 V N -1.057 118.906 119.914 0.081 0.000 3.510 189 V HA 0.007 4.128 4.120 0.001 0.000 0.270 189 V C 0.949 177.147 176.094 0.173 0.000 1.201 189 V CA 1.174 63.542 62.300 0.113 0.000 1.166 189 V CB -0.791 31.083 31.823 0.084 0.000 0.825 189 V HN 0.366 nan 8.190 nan 0.000 0.484 190 E N 1.109 121.393 120.200 0.141 0.000 2.476 190 E HA 0.432 4.783 4.350 0.001 0.000 0.199 190 E C 1.174 177.959 176.600 0.309 0.000 1.021 190 E CA 0.646 57.130 56.400 0.139 0.000 0.907 190 E CB 0.830 30.546 29.700 0.026 0.000 0.974 190 E HN 0.741 nan 8.360 nan 0.000 0.489 191 A N 1.490 124.456 122.820 0.244 0.000 2.346 191 A HA 0.191 4.512 4.320 0.001 0.000 0.252 191 A C 0.256 177.956 177.584 0.194 0.000 1.089 191 A CA 0.054 52.209 52.037 0.198 0.000 0.797 191 A CB 0.188 19.252 19.000 0.106 0.000 1.047 191 A HN 0.196 nan 8.150 nan 0.000 0.494 192 D N -2.034 118.422 120.400 0.094 0.000 3.068 192 D HA -0.151 4.490 4.640 0.001 0.000 0.218 192 D C -0.740 175.470 176.300 -0.150 0.000 1.145 192 D CA 1.358 55.336 54.000 -0.037 0.000 0.896 192 D CB -1.688 39.054 40.800 -0.096 0.000 1.105 192 D HN 0.375 nan 8.370 nan 0.000 0.423 193 F N 0.039 119.956 119.950 -0.055 0.000 2.450 193 F HA 0.606 5.133 4.527 0.001 0.000 0.332 193 F C 0.287 175.965 175.800 -0.204 0.000 1.093 193 F CA -0.956 56.942 58.000 -0.171 0.000 1.003 193 F CB 1.567 40.484 39.000 -0.139 0.000 1.151 193 F HN -0.129 nan 8.300 nan 0.000 0.474 194 L N 4.549 125.664 121.223 -0.180 0.000 2.476 194 L HA 0.508 4.848 4.340 0.001 0.000 0.269 194 L C -2.068 174.652 176.870 -0.249 0.000 0.965 194 L CA -0.679 54.109 54.840 -0.086 0.000 0.845 194 L CB 1.032 43.122 42.059 0.050 0.000 1.259 194 L HN 0.426 nan 8.230 nan 0.000 0.403 195 Y N 3.950 124.326 120.300 0.126 0.000 2.328 195 Y HA 0.751 5.302 4.550 0.001 0.000 0.337 195 Y C 0.362 176.248 175.900 -0.023 0.000 0.966 195 Y CA -0.730 57.358 58.100 -0.020 0.000 1.136 195 Y CB 2.034 40.439 38.460 -0.092 0.000 1.170 195 Y HN 0.732 nan 8.280 nan 0.000 0.470 196 A N 4.280 127.144 122.820 0.074 0.000 2.394 196 A HA 0.549 4.870 4.320 0.001 0.000 0.333 196 A C -1.393 176.192 177.584 0.003 0.000 1.397 196 A CA -0.552 51.593 52.037 0.180 0.000 0.884 196 A CB -0.463 18.763 19.000 0.377 0.000 1.147 196 A HN 0.711 nan 8.150 nan 0.000 0.505 197 Y N 1.185 121.463 120.300 -0.036 0.000 2.304 197 Y HA 0.213 4.764 4.550 0.001 0.000 0.327 197 Y C 1.902 177.345 175.900 -0.761 0.000 1.209 197 Y CA 0.760 58.712 58.100 -0.246 0.000 1.299 197 Y CB 1.418 39.800 38.460 -0.131 0.000 1.249 197 Y HN 0.761 nan 8.280 nan 0.000 0.519 198 S N -0.805 114.456 115.700 -0.731 0.000 2.446 198 S HA 0.035 4.506 4.470 0.001 0.000 0.225 198 S C 0.708 175.060 174.600 -0.412 0.000 1.016 198 S CA 0.762 58.293 58.200 -1.114 0.000 0.943 198 S CB 0.045 62.901 63.200 -0.573 0.000 0.786 198 S HN 0.668 nan 8.310 nan 0.000 0.508 199 T N 0.193 114.631 114.554 -0.194 0.000 2.812 199 T HA 0.692 5.043 4.350 0.001 0.000 0.294 199 T C -0.833 173.827 174.700 -0.066 0.000 1.159 199 T CA -0.245 61.805 62.100 -0.085 0.000 1.008 199 T CB 1.395 70.243 68.868 -0.033 0.000 1.289 199 T HN 0.460 nan 8.240 nan 0.000 0.514 200 A N 2.134 124.926 122.820 -0.046 0.000 2.313 200 A HA 0.684 5.005 4.320 0.001 0.000 0.261 200 A C -2.454 175.162 177.584 0.054 0.000 1.090 200 A CA -1.185 50.840 52.037 -0.021 0.000 0.807 200 A CB -0.670 18.294 19.000 -0.059 0.000 1.055 200 A HN 0.646 nan 8.150 nan 0.000 0.492 201 P HA 0.257 nan 4.420 nan 0.000 0.266 201 P C 0.999 178.276 177.300 -0.037 0.000 1.195 201 P CA 1.876 64.920 63.100 -0.093 0.000 0.768 201 P CB 0.597 32.223 31.700 -0.122 0.000 0.838 202 G N 0.710 109.416 108.800 -0.158 0.000 2.212 202 G HA2 -0.282 3.678 3.960 0.001 0.000 0.266 202 G HA3 -0.282 3.678 3.960 0.001 0.000 0.266 202 G C -0.133 174.503 174.900 -0.439 0.000 0.978 202 G CA -0.069 44.852 45.100 -0.300 0.000 0.632 202 G HN 0.456 nan 8.290 nan 0.000 0.537 203 Y N -0.879 119.316 120.300 -0.176 0.000 2.488 203 Y HA 0.697 5.248 4.550 0.001 0.000 0.325 203 Y C 0.871 176.645 175.900 -0.210 0.000 1.204 203 Y CA -1.238 56.764 58.100 -0.163 0.000 1.229 203 Y CB 0.619 39.050 38.460 -0.049 0.000 1.274 203 Y HN 0.110 nan 8.280 nan 0.000 0.493 204 Y N 0.011 120.314 120.300 0.005 0.000 2.281 204 Y HA 0.291 4.842 4.550 0.001 0.000 0.337 204 Y C 0.484 176.179 175.900 -0.342 0.000 1.304 204 Y CA -0.029 57.914 58.100 -0.261 0.000 1.465 204 Y CB 0.961 39.122 38.460 -0.499 0.000 1.350 204 Y HN 0.368 nan 8.280 nan 0.000 0.575 205 S N 1.163 116.686 115.700 -0.295 0.000 2.605 205 S HA 0.442 4.913 4.470 0.001 0.000 0.308 205 S C -1.656 172.579 174.600 -0.607 0.000 1.113 205 S CA -0.744 57.254 58.200 -0.337 0.000 1.049 205 S CB 0.142 63.234 63.200 -0.180 0.000 1.001 205 S HN 0.498 nan 8.310 nan 0.000 0.480 206 W N 3.499 124.476 121.300 -0.539 0.000 2.316 206 W HA 0.646 5.306 4.660 0.000 0.000 0.321 206 W C 0.664 176.635 176.519 -0.914 0.000 1.203 206 W CA -0.691 56.122 57.345 -0.887 0.000 1.214 206 W CB 0.649 29.099 29.460 -1.683 0.000 1.169 206 W HN 0.537 nan 8.180 nan 0.000 0.561 207 R N 2.817 123.145 120.500 -0.288 0.000 2.621 207 R HA 0.257 4.598 4.340 0.001 0.000 0.284 207 R C -0.868 175.504 176.300 0.120 0.000 0.998 207 R CA -0.758 55.282 56.100 -0.100 0.000 0.895 207 R CB 1.205 31.475 30.300 -0.051 0.000 1.195 207 R HN 0.535 nan 8.270 nan 0.000 0.450 208 N N 1.897 120.757 118.700 0.267 0.000 2.455 208 N HA -0.012 4.729 4.740 0.001 0.000 0.280 208 N C 0.135 175.753 175.510 0.180 0.000 1.055 208 N CA 0.224 53.456 53.050 0.304 0.000 0.961 208 N CB 2.002 40.726 38.487 0.394 0.000 1.121 208 N HN 0.660 nan 8.380 nan 0.000 0.476 209 S N 2.752 118.537 115.700 0.142 0.000 2.584 209 S HA -0.073 4.398 4.470 0.001 0.000 0.240 209 S C 1.264 175.916 174.600 0.087 0.000 0.975 209 S CA 1.258 59.515 58.200 0.096 0.000 0.949 209 S CB 0.056 63.304 63.200 0.080 0.000 0.761 209 S HN 0.761 nan 8.310 nan 0.000 0.536 210 K N -1.053 119.409 120.400 0.102 0.000 2.556 210 K HA 0.121 4.442 4.320 0.001 0.000 0.201 210 K C 0.501 177.157 176.600 0.094 0.000 1.423 210 K CA 0.507 56.844 56.287 0.083 0.000 1.010 210 K CB 0.096 32.637 32.500 0.069 0.000 1.409 210 K HN 0.097 nan 8.250 nan 0.000 0.538 211 D N 0.708 121.186 120.400 0.129 0.000 2.271 211 D HA 0.151 4.792 4.640 0.001 0.000 0.206 211 D C 0.844 177.238 176.300 0.157 0.000 0.967 211 D CA 1.304 55.389 54.000 0.143 0.000 0.867 211 D CB 0.749 41.658 40.800 0.182 0.000 0.960 211 D HN 0.492 nan 8.370 nan 0.000 0.509 212 G N 0.301 109.204 108.800 0.171 0.000 2.541 212 G HA2 -0.052 3.908 3.960 0.001 0.000 0.686 212 G HA3 -0.052 3.908 3.960 0.001 0.000 0.686 212 G C -0.218 174.807 174.900 0.209 0.000 1.286 212 G CA -0.379 44.813 45.100 0.153 0.000 0.894 212 G HN 0.349 nan 8.290 nan 0.000 0.575 213 S N -0.091 115.700 115.700 0.152 0.000 2.560 213 S HA 0.241 4.712 4.470 0.001 0.000 0.284 213 S C 1.320 176.061 174.600 0.235 0.000 1.327 213 S CA 0.759 59.041 58.200 0.138 0.000 1.055 213 S CB 0.578 63.837 63.200 0.098 0.000 0.868 213 S HN 0.889 nan 8.310 nan 0.000 0.506 214 W N 1.832 123.086 121.300 -0.076 0.000 2.318 214 W HA -0.123 4.537 4.660 0.001 0.000 0.313 214 W C 1.966 178.334 176.519 -0.253 0.000 1.221 214 W CA 0.193 57.240 57.345 -0.497 0.000 1.266 214 W CB -1.718 27.265 29.460 -0.794 0.000 1.150 214 W HN 0.847 nan 8.180 nan 0.000 0.496 215 F N 1.248 121.218 119.950 0.033 0.000 2.011 215 F HA -0.263 4.265 4.527 0.001 0.000 0.296 215 F C 2.230 178.059 175.800 0.049 0.000 1.144 215 F CA 1.727 59.747 58.000 0.033 0.000 1.185 215 F CB -1.015 38.010 39.000 0.042 0.000 0.961 215 F HN -0.321 nan 8.300 nan 0.000 0.485 216 I N 0.447 121.016 120.570 -0.003 0.000 2.264 216 I HA -0.329 3.841 4.170 0.001 0.000 0.248 216 I C 2.430 178.511 176.117 -0.060 0.000 1.111 216 I CA 1.538 62.773 61.300 -0.110 0.000 1.382 216 I CB -1.778 36.233 38.000 0.019 0.000 1.060 216 I HN 0.414 nan 8.210 nan 0.000 0.418 217 Q N 0.770 120.590 119.800 0.033 0.000 2.030 217 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 217 Q C 2.414 178.449 176.000 0.059 0.000 0.986 217 Q CA 2.602 58.453 55.803 0.080 0.000 0.843 217 Q CB 0.166 29.010 28.738 0.177 0.000 0.904 217 Q HN 0.479 nan 8.270 nan 0.000 0.420 218 S N 0.762 116.483 115.700 0.035 0.000 2.357 218 S HA -0.133 4.337 4.470 0.001 0.000 0.221 218 S C 1.794 176.382 174.600 -0.020 0.000 1.031 218 S CA 0.950 59.182 58.200 0.054 0.000 0.982 218 S CB -0.414 62.830 63.200 0.073 0.000 0.853 218 S HN 0.370 nan 8.310 nan 0.000 0.458 219 L N 2.024 123.142 121.223 -0.176 0.000 2.013 219 L HA -0.145 4.195 4.340 0.001 0.000 0.212 219 L C 2.246 179.072 176.870 -0.073 0.000 1.073 219 L CA 1.673 56.383 54.840 -0.217 0.000 0.753 219 L CB -1.141 40.596 42.059 -0.537 0.000 0.890 219 L HN 0.347 nan 8.230 nan 0.000 0.432 220 C N -0.358 118.899 119.300 -0.071 0.000 2.432 220 C HA -0.096 4.364 4.460 0.001 0.000 0.277 220 C C 3.007 177.999 174.990 0.003 0.000 1.249 220 C CA 0.658 59.657 59.018 -0.030 0.000 1.725 220 C CB -1.758 25.967 27.740 -0.025 0.000 2.028 220 C HN 0.748 nan 8.230 nan 0.000 0.477 221 A N 0.246 123.079 122.820 0.022 0.000 1.902 221 A HA -0.173 4.147 4.320 0.001 0.000 0.217 221 A C 2.186 179.804 177.584 0.057 0.000 1.181 221 A CA 1.832 53.891 52.037 0.036 0.000 0.623 221 A CB -0.479 18.556 19.000 0.059 0.000 0.818 221 A HN 0.495 nan 8.150 nan 0.000 0.443 222 M N -0.521 119.143 119.600 0.106 0.000 2.132 222 M HA -0.032 4.449 4.480 0.001 0.000 0.263 222 M C 2.189 178.623 176.300 0.224 0.000 1.065 222 M CA 1.207 56.639 55.300 0.220 0.000 1.122 222 M CB -1.386 31.349 32.600 0.224 0.000 1.365 222 M HN 0.394 nan 8.290 nan 0.000 0.411 223 L N -0.211 121.103 121.223 0.151 0.000 2.046 223 L HA -0.227 4.113 4.340 0.001 0.000 0.208 223 L C 2.592 179.503 176.870 0.069 0.000 1.077 223 L CA 1.274 56.196 54.840 0.137 0.000 0.747 223 L CB -0.667 41.419 42.059 0.045 0.000 0.896 223 L HN 0.333 nan 8.230 nan 0.000 0.432 224 K N -0.112 120.298 120.400 0.016 0.000 2.147 224 K HA -0.238 4.082 4.320 0.001 0.000 0.205 224 K C 2.132 178.695 176.600 -0.061 0.000 1.049 224 K CA 1.409 57.682 56.287 -0.022 0.000 0.936 224 K CB 0.087 32.569 32.500 -0.030 0.000 0.722 224 K HN 0.311 nan 8.250 nan 0.000 0.446 225 Q N -1.251 118.482 119.800 -0.111 0.000 2.297 225 Q HA -0.052 4.289 4.340 0.001 0.000 0.203 225 Q C 0.543 176.267 176.000 -0.461 0.000 0.931 225 Q CA 0.798 56.392 55.803 -0.350 0.000 0.885 225 Q CB 0.390 28.791 28.738 -0.562 0.000 0.991 225 Q HN 0.367 nan 8.270 nan 0.000 0.498 226 Y N -2.101 118.255 120.300 0.093 0.000 2.471 226 Y HA 0.404 4.955 4.550 0.001 0.000 0.249 226 Y C 1.603 177.621 175.900 0.197 0.000 1.116 226 Y CA 0.141 58.318 58.100 0.129 0.000 1.240 226 Y CB 0.278 38.823 38.460 0.142 0.000 1.251 226 Y HN 0.112 nan 8.280 nan 0.000 0.527 227 A N 0.658 123.678 122.820 0.334 0.000 2.194 227 A HA -0.194 4.126 4.320 0.001 0.000 0.220 227 A C 1.588 179.413 177.584 0.402 0.000 1.162 227 A CA 2.055 54.343 52.037 0.418 0.000 0.674 227 A CB -0.577 18.586 19.000 0.272 0.000 0.789 227 A HN 0.534 nan 8.150 nan 0.000 0.470 228 D N -2.705 117.814 120.400 0.199 0.000 2.395 228 D HA 0.133 4.773 4.640 0.001 0.000 0.213 228 D C 0.920 177.076 176.300 -0.240 0.000 1.110 228 D CA 0.351 54.318 54.000 -0.056 0.000 0.835 228 D CB 0.282 41.023 40.800 -0.099 0.000 0.965 228 D HN 0.270 nan 8.370 nan 0.000 0.505 229 K N -0.303 120.160 120.400 0.105 0.000 2.611 229 K HA 0.330 4.650 4.320 0.001 0.000 0.209 229 K C -0.276 176.540 176.600 0.360 0.000 1.658 229 K CA 0.185 56.555 56.287 0.140 0.000 1.080 229 K CB 0.773 33.359 32.500 0.144 0.000 1.430 229 K HN 0.039 nan 8.250 nan 0.000 0.596 230 L N 1.198 122.689 121.223 0.447 0.000 2.319 230 L HA 0.504 4.845 4.340 0.001 0.000 0.267 230 L C -0.027 177.065 176.870 0.370 0.000 1.011 230 L CA -1.168 53.917 54.840 0.408 0.000 0.818 230 L CB 1.669 43.888 42.059 0.267 0.000 1.316 230 L HN 0.050 nan 8.230 nan 0.000 0.432 231 E N 0.524 120.790 120.200 0.109 0.000 2.366 231 E HA -0.017 4.334 4.350 0.001 0.000 0.266 231 E C 0.402 176.926 176.600 -0.126 0.000 1.051 231 E CA -0.133 55.997 56.400 -0.449 0.000 0.884 231 E CB 0.945 30.239 29.700 -0.677 0.000 1.006 231 E HN 0.442 nan 8.360 nan 0.000 0.417 232 F N 3.979 123.723 119.950 -0.343 0.000 2.154 232 F HA -0.277 4.251 4.527 0.001 0.000 0.301 232 F C 1.918 177.695 175.800 -0.037 0.000 1.087 232 F CA 1.519 59.448 58.000 -0.117 0.000 1.274 232 F CB -0.057 38.832 39.000 -0.187 0.000 1.009 232 F HN 0.472 nan 8.300 nan 0.000 0.485 233 M N -0.794 118.701 119.600 -0.175 0.000 2.117 233 M HA -0.228 4.252 4.480 0.001 0.000 0.262 233 M C 2.323 178.600 176.300 -0.038 0.000 1.065 233 M CA 1.759 56.955 55.300 -0.174 0.000 1.114 233 M CB -1.812 30.717 32.600 -0.119 0.000 1.361 233 M HN 0.331 nan 8.290 nan 0.000 0.408 234 H N -0.546 118.461 119.070 -0.105 0.000 2.421 234 H HA -0.030 4.526 4.556 0.001 0.000 0.298 234 H C 2.197 177.461 175.328 -0.108 0.000 1.087 234 H CA 0.891 56.887 56.048 -0.087 0.000 1.330 234 H CB 0.137 29.867 29.762 -0.054 0.000 1.388 234 H HN 0.299 nan 8.280 nan 0.000 0.526 235 I N 0.671 121.268 120.570 0.045 0.000 2.252 235 I HA -0.251 3.919 4.170 0.001 0.000 0.245 235 I C 1.906 177.993 176.117 -0.050 0.000 1.102 235 I CA 0.994 62.314 61.300 0.033 0.000 1.385 235 I CB -0.064 38.063 38.000 0.212 0.000 1.064 235 I HN 0.235 nan 8.210 nan 0.000 0.414 236 L N -0.026 121.081 121.223 -0.193 0.000 2.465 236 L HA -0.108 4.233 4.340 0.001 0.000 0.224 236 L C 2.261 179.107 176.870 -0.041 0.000 1.145 236 L CA 0.862 55.600 54.840 -0.170 0.000 0.834 236 L CB -0.611 41.254 42.059 -0.324 0.000 0.944 236 L HN 0.248 nan 8.230 nan 0.000 0.451 237 T N -1.360 113.173 114.554 -0.035 0.000 2.978 237 T HA -0.015 4.335 4.350 0.001 0.000 0.262 237 T C 2.035 176.730 174.700 -0.008 0.000 1.063 237 T CA 0.450 62.543 62.100 -0.012 0.000 1.140 237 T CB 0.056 68.909 68.868 -0.025 0.000 0.886 237 T HN 0.199 nan 8.240 nan 0.000 0.470 238 R N 0.986 121.470 120.500 -0.026 0.000 2.066 238 R HA 0.026 4.367 4.340 0.001 0.000 0.232 238 R C 2.485 178.818 176.300 0.055 0.000 1.131 238 R CA 0.794 56.889 56.100 -0.010 0.000 0.955 238 R CB -1.273 29.002 30.300 -0.042 0.000 0.851 238 R HN 0.295 nan 8.270 nan 0.000 0.432 239 V N 2.331 122.283 119.914 0.062 0.000 2.332 239 V HA -0.269 3.851 4.120 0.001 0.000 0.248 239 V C 1.820 177.995 176.094 0.135 0.000 1.055 239 V CA 1.990 64.347 62.300 0.095 0.000 1.038 239 V CB -0.669 31.196 31.823 0.070 0.000 0.651 239 V HN 0.283 nan 8.190 nan 0.000 0.450 240 N N -0.048 118.723 118.700 0.118 0.000 2.104 240 N HA -0.188 4.552 4.740 0.001 0.000 0.190 240 N C 1.948 177.517 175.510 0.099 0.000 1.024 240 N CA 1.572 54.692 53.050 0.116 0.000 0.853 240 N CB -0.375 38.159 38.487 0.078 0.000 1.008 240 N HN 0.442 nan 8.380 nan 0.000 0.424 241 R N 0.863 121.408 120.500 0.075 0.000 2.090 241 R HA 0.013 4.354 4.340 0.001 0.000 0.228 241 R C 2.004 178.360 176.300 0.095 0.000 1.110 241 R CA 1.142 57.281 56.100 0.065 0.000 0.973 241 R CB 0.018 30.339 30.300 0.036 0.000 0.869 241 R HN 0.115 nan 8.270 nan 0.000 0.440 242 K N -0.090 120.382 120.400 0.121 0.000 2.001 242 K HA -0.087 4.234 4.320 0.001 0.000 0.208 242 K C 1.817 178.573 176.600 0.260 0.000 1.048 242 K CA 1.585 57.974 56.287 0.171 0.000 0.932 242 K CB 0.029 32.638 32.500 0.183 0.000 0.715 242 K HN 0.050 nan 8.250 nan 0.000 0.437 243 V N 1.186 121.230 119.914 0.217 0.000 2.407 243 V HA -0.221 3.900 4.120 0.001 0.000 0.248 243 V C 2.365 178.599 176.094 0.233 0.000 1.055 243 V CA 1.984 64.405 62.300 0.201 0.000 1.049 243 V CB -0.543 31.391 31.823 0.185 0.000 0.662 243 V HN 0.497 nan 8.190 nan 0.000 0.455 244 A N 0.486 123.407 122.820 0.169 0.000 1.929 244 A HA -0.157 4.164 4.320 0.001 0.000 0.216 244 A C 2.462 180.102 177.584 0.093 0.000 1.176 244 A CA 2.214 54.327 52.037 0.126 0.000 0.628 244 A CB -0.658 18.391 19.000 0.082 0.000 0.816 244 A HN 0.625 nan 8.150 nan 0.000 0.444 245 T N -2.478 112.127 114.554 0.084 0.000 2.983 245 T HA 0.040 4.391 4.350 0.001 0.000 0.250 245 T C 1.452 176.141 174.700 -0.019 0.000 1.037 245 T CA 1.084 63.202 62.100 0.030 0.000 1.142 245 T CB -0.316 68.564 68.868 0.019 0.000 0.876 245 T HN 0.535 nan 8.240 nan 0.000 0.455 246 E N 0.098 120.292 120.200 -0.010 0.000 2.481 246 E HA 0.225 4.576 4.350 0.001 0.000 0.195 246 E C -0.580 175.698 176.600 -0.537 0.000 1.047 246 E CA 0.107 56.366 56.400 -0.235 0.000 0.867 246 E CB 0.052 29.579 29.700 -0.289 0.000 0.858 246 E HN 0.516 nan 8.360 nan 0.000 0.513 247 F N 0.687 120.401 119.950 -0.393 0.000 2.522 247 F HA 0.430 4.957 4.527 0.001 0.000 0.324 247 F C 0.131 175.534 175.800 -0.661 0.000 1.077 247 F CA -0.883 56.636 58.000 -0.803 0.000 0.944 247 F CB 1.927 40.039 39.000 -1.481 0.000 1.175 247 F HN -0.253 nan 8.300 nan 0.000 0.468 248 E N 0.759 120.643 120.200 -0.527 0.000 2.381 248 E HA 0.324 4.675 4.350 0.001 0.000 0.286 248 E C -1.406 175.149 176.600 -0.074 0.000 0.960 248 E CA -0.662 55.612 56.400 -0.211 0.000 0.793 248 E CB 1.714 31.313 29.700 -0.168 0.000 1.225 248 E HN 0.633 nan 8.360 nan 0.000 0.420 249 S N 2.859 118.510 115.700 -0.082 0.000 2.603 249 S HA 0.480 4.950 4.470 0.001 0.000 0.268 249 S C -0.451 174.090 174.600 -0.099 0.000 1.317 249 S CA -0.527 57.567 58.200 -0.176 0.000 1.012 249 S CB 0.580 63.208 63.200 -0.953 0.000 0.926 249 S HN 0.430 nan 8.310 nan 0.000 0.539 250 F N 1.706 121.611 119.950 -0.075 0.000 2.539 250 F HA 0.608 5.136 4.527 0.001 0.000 0.328 250 F C -0.358 175.462 175.800 0.033 0.000 1.148 250 F CA -0.122 57.925 58.000 0.078 0.000 0.940 250 F CB 1.736 40.754 39.000 0.029 0.000 1.194 250 F HN 0.860 nan 8.300 nan 0.000 0.438 251 S N 4.797 120.271 115.700 -0.376 0.000 2.546 251 S HA 0.461 4.931 4.470 0.001 0.000 0.274 251 S C -0.041 174.256 174.600 -0.506 0.000 1.121 251 S CA -0.528 57.455 58.200 -0.361 0.000 0.887 251 S CB 0.783 63.993 63.200 0.017 0.000 1.094 251 S HN 0.468 nan 8.310 nan 0.000 0.474 252 F N 1.463 121.307 119.950 -0.177 0.000 2.456 252 F HA 0.255 4.783 4.527 0.001 0.000 0.298 252 F C 1.285 177.035 175.800 -0.083 0.000 1.104 252 F CA 0.136 58.038 58.000 -0.163 0.000 1.435 252 F CB -0.132 38.837 39.000 -0.052 0.000 1.078 252 F HN 0.539 nan 8.300 nan 0.000 0.546 253 D N 0.210 120.700 120.400 0.149 0.000 2.316 253 D HA 0.356 4.996 4.640 0.001 0.000 0.245 253 D C 1.196 177.603 176.300 0.178 0.000 1.171 253 D CA 0.254 54.367 54.000 0.188 0.000 0.856 253 D CB 1.483 42.453 40.800 0.283 0.000 1.090 253 D HN 0.083 nan 8.370 nan 0.000 0.476 254 A N 3.491 126.376 122.820 0.108 0.000 1.869 254 A HA -0.253 4.067 4.320 0.001 0.000 0.218 254 A C 2.104 179.744 177.584 0.092 0.000 1.203 254 A CA 2.373 54.461 52.037 0.086 0.000 0.638 254 A CB -1.106 17.923 19.000 0.048 0.000 0.831 254 A HN 0.686 nan 8.150 nan 0.000 0.450 255 T N -0.671 113.906 114.554 0.039 0.000 2.718 255 T HA -0.236 4.115 4.350 0.001 0.000 0.266 255 T C 0.949 175.464 174.700 -0.308 0.000 1.033 255 T CA 2.077 64.073 62.100 -0.175 0.000 1.151 255 T CB -0.500 68.175 68.868 -0.320 0.000 0.853 255 T HN 0.478 nan 8.240 nan 0.000 0.466 256 F N -0.625 119.393 119.950 0.114 0.000 2.639 256 F HA 0.341 4.868 4.527 0.000 0.000 0.302 256 F C 0.654 176.448 175.800 -0.010 0.000 1.097 256 F CA -0.956 57.139 58.000 0.157 0.000 1.294 256 F CB -0.140 39.002 39.000 0.237 0.000 1.027 256 F HN 0.142 nan 8.300 nan 0.000 0.550 257 H N 0.599 119.676 119.070 0.011 0.000 2.473 257 H HA 0.599 5.156 4.556 0.001 0.000 0.327 257 H C 0.608 175.870 175.328 -0.109 0.000 1.105 257 H CA -0.436 55.539 56.048 -0.120 0.000 1.280 257 H CB 1.255 30.916 29.762 -0.168 0.000 1.450 257 H HN 0.188 nan 8.280 nan 0.000 0.492 258 A N 3.360 125.621 122.820 -0.932 0.000 2.800 258 A HA -0.164 4.156 4.320 0.001 0.000 0.292 258 A C -0.375 177.039 177.584 -0.283 0.000 1.474 258 A CA 0.640 52.315 52.037 -0.605 0.000 0.744 258 A CB -2.002 16.684 19.000 -0.524 0.000 1.044 258 A HN 0.519 nan 8.150 nan 0.000 0.489 259 K N 0.250 120.465 120.400 -0.308 0.000 2.118 259 K HA 0.687 5.008 4.320 0.001 0.000 0.254 259 K C 0.417 176.972 176.600 -0.076 0.000 0.961 259 K CA -0.514 55.680 56.287 -0.154 0.000 0.876 259 K CB 1.091 33.520 32.500 -0.120 0.000 1.077 259 K HN 0.409 nan 8.250 nan 0.000 0.440 260 K N 1.025 121.481 120.400 0.092 0.000 2.393 260 K HA 0.415 4.735 4.320 0.001 0.000 0.241 260 K C -0.527 176.270 176.600 0.329 0.000 1.055 260 K CA -0.720 55.677 56.287 0.183 0.000 0.951 260 K CB 1.188 33.747 32.500 0.098 0.000 1.285 260 K HN 0.598 nan 8.250 nan 0.000 0.500 261 Q N 0.483 120.479 119.800 0.327 0.000 2.403 261 Q HA 0.444 4.785 4.340 0.001 0.000 0.267 261 Q C -1.993 174.111 176.000 0.174 0.000 0.991 261 Q CA -0.604 55.375 55.803 0.294 0.000 0.906 261 Q CB 1.742 30.776 28.738 0.494 0.000 1.422 261 Q HN 0.463 nan 8.270 nan 0.000 0.400 262 I N 4.441 125.041 120.570 0.051 0.000 2.499 262 I HA 0.577 4.748 4.170 0.001 0.000 0.288 262 I C -2.758 173.364 176.117 0.008 0.000 1.048 262 I CA -2.223 59.096 61.300 0.031 0.000 1.062 262 I CB 2.102 40.085 38.000 -0.027 0.000 1.238 262 I HN 0.497 nan 8.210 nan 0.000 0.426 263 P HA 0.222 nan 4.420 nan 0.000 0.274 263 P C -1.337 175.967 177.300 0.008 0.000 1.237 263 P CA -0.445 62.645 63.100 -0.017 0.000 0.793 263 P CB 0.604 32.367 31.700 0.106 0.000 0.977 264 C N 3.775 123.083 119.300 0.012 0.000 2.321 264 C HA 0.530 4.990 4.460 0.001 0.000 0.323 264 C C -0.346 174.749 174.990 0.176 0.000 1.191 264 C CA -0.619 58.441 59.018 0.069 0.000 1.455 264 C CB -1.611 26.134 27.740 0.008 0.000 2.083 264 C HN 0.420 nan 8.230 nan 0.000 0.442 265 I N 6.596 127.250 120.570 0.139 0.000 2.301 265 I HA 0.295 4.465 4.170 0.001 0.000 0.292 265 I C -0.175 176.050 176.117 0.180 0.000 1.046 265 I CA -0.025 61.369 61.300 0.156 0.000 1.282 265 I CB 1.073 39.121 38.000 0.080 0.000 1.409 265 I HN 0.299 nan 8.210 nan 0.000 0.484 266 V N 5.497 125.576 119.914 0.276 0.000 2.293 266 V HA 0.249 4.369 4.120 0.001 0.000 0.275 266 V C 0.160 176.434 176.094 0.301 0.000 1.021 266 V CA -0.279 62.196 62.300 0.292 0.000 0.815 266 V CB 1.126 33.186 31.823 0.394 0.000 1.025 266 V HN 0.762 nan 8.190 nan 0.000 0.448 267 S N 4.911 120.728 115.700 0.196 0.000 2.449 267 S HA 0.674 5.144 4.470 0.001 0.000 0.310 267 S C 0.035 174.725 174.600 0.150 0.000 1.096 267 S CA -0.583 57.713 58.200 0.160 0.000 1.095 267 S CB 1.147 64.404 63.200 0.095 0.000 1.007 267 S HN 0.659 nan 8.310 nan 0.000 0.474 268 M N 5.088 124.790 119.600 0.170 0.000 2.685 268 M HA 0.417 4.897 4.480 0.001 0.000 0.355 268 M C -0.593 175.776 176.300 0.115 0.000 1.197 268 M CA 0.102 55.496 55.300 0.157 0.000 0.947 268 M CB 0.324 33.060 32.600 0.228 0.000 1.346 268 M HN 0.484 nan 8.290 nan 0.000 0.516 269 L N -0.476 120.793 121.223 0.076 0.000 2.466 269 L HA 0.361 4.702 4.340 0.001 0.000 0.257 269 L C 1.349 178.232 176.870 0.021 0.000 1.189 269 L CA -0.025 54.834 54.840 0.032 0.000 0.813 269 L CB 0.781 42.844 42.059 0.007 0.000 1.118 269 L HN 0.358 nan 8.230 nan 0.000 0.471 270 T N -3.408 111.147 114.554 0.001 0.000 3.058 270 T HA 0.317 4.668 4.350 0.001 0.000 0.278 270 T C 0.266 174.957 174.700 -0.015 0.000 0.974 270 T CA -0.318 61.782 62.100 0.001 0.000 0.893 270 T CB 0.327 69.199 68.868 0.007 0.000 1.138 270 T HN 0.506 nan 8.240 nan 0.000 0.529 271 K N 0.550 120.930 120.400 -0.033 0.000 2.499 271 K HA 0.511 4.831 4.320 0.001 0.000 0.277 271 K C -1.221 175.331 176.600 -0.079 0.000 1.025 271 K CA -0.909 55.351 56.287 -0.045 0.000 0.900 271 K CB 2.135 34.607 32.500 -0.047 0.000 1.494 271 K HN 0.117 nan 8.250 nan 0.000 0.442 272 E N 1.115 121.259 120.200 -0.092 0.000 2.331 272 E HA 0.256 4.607 4.350 0.001 0.000 0.272 272 E C -0.883 175.548 176.600 -0.282 0.000 1.036 272 E CA -0.405 55.880 56.400 -0.193 0.000 0.864 272 E CB 1.112 30.725 29.700 -0.145 0.000 1.035 272 E HN 0.181 nan 8.360 nan 0.000 0.408 273 L N 3.801 124.750 121.223 -0.455 0.000 2.296 273 L HA 0.410 4.751 4.340 0.001 0.000 0.286 273 L C -1.521 174.838 176.870 -0.852 0.000 1.023 273 L CA -0.708 53.820 54.840 -0.521 0.000 0.812 273 L CB 0.537 42.341 42.059 -0.425 0.000 1.223 273 L HN 0.600 nan 8.230 nan 0.000 0.421 274 Y N 3.250 123.260 120.300 -0.482 0.000 2.406 274 Y HA 0.290 4.840 4.550 0.001 0.000 0.340 274 Y C -0.147 175.461 175.900 -0.486 0.000 0.975 274 Y CA -0.557 57.248 58.100 -0.490 0.000 1.056 274 Y CB 1.619 39.703 38.460 -0.627 0.000 1.210 274 Y HN 0.373 nan 8.280 nan 0.000 0.448 275 F N 3.588 123.640 119.950 0.169 0.000 2.757 275 F HA 0.223 4.750 4.527 0.001 0.000 0.292 275 F C -0.490 175.496 175.800 0.309 0.000 1.204 275 F CA -0.938 57.160 58.000 0.163 0.000 1.417 275 F CB -0.856 38.221 39.000 0.128 0.000 1.001 275 F HN 0.383 nan 8.300 nan 0.000 0.508 276 Y N -2.288 118.203 120.300 0.318 0.000 2.656 276 Y HA 0.670 5.220 4.550 0.001 0.000 0.334 276 Y C -0.833 175.240 175.900 0.287 0.000 1.179 276 Y CA -1.870 56.379 58.100 0.248 0.000 1.050 276 Y CB 1.171 39.710 38.460 0.131 0.000 1.308 276 Y HN 0.063 nan 8.280 nan 0.000 0.456 277 H N 0.000 119.174 119.070 0.173 0.000 2.539 277 H HA 0.000 4.556 4.556 0.001 0.000 0.296 277 H CA 0.000 56.080 56.048 0.054 0.000 1.023 277 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496