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 2h5j_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 0.000 175.333 175.328 0.008 0.000 0.993 185 H CA 0.000 56.052 56.048 0.006 0.000 1.023 185 H CB 0.000 29.766 29.762 0.006 0.000 1.292 186 K N 1.069 121.547 120.400 0.130 0.000 2.469 186 K HA 0.547 5.013 4.320 0.244 0.000 0.254 186 K C -1.000 175.633 176.600 0.055 0.000 0.939 186 K CA -0.743 55.582 56.287 0.063 0.000 0.812 186 K CB 3.239 35.780 32.500 0.069 0.000 1.301 186 K HN 0.268 nan 8.250 nan 0.000 0.433 187 I N -1.347 119.248 120.570 0.041 0.000 2.846 187 I HA 0.572 4.888 4.170 0.244 0.000 0.307 187 I C -2.475 173.672 176.117 0.049 0.000 1.053 187 I CA -2.653 58.673 61.300 0.044 0.000 1.050 187 I CB 1.208 39.231 38.000 0.038 0.000 1.239 187 I HN 0.296 nan 8.210 nan 0.000 0.439 188 P HA 0.083 nan 4.420 nan 0.000 0.269 188 P C 0.869 178.215 177.300 0.078 0.000 1.209 188 P CA -0.561 62.575 63.100 0.059 0.000 0.776 188 P CB 0.961 32.697 31.700 0.060 0.000 0.876 189 V N -0.846 119.113 119.914 0.074 0.000 3.305 189 V HA -0.041 4.225 4.120 0.244 0.000 0.269 189 V C 1.070 177.256 176.094 0.153 0.000 1.157 189 V CA 1.336 63.697 62.300 0.102 0.000 1.157 189 V CB -0.814 31.054 31.823 0.074 0.000 0.772 189 V HN 0.388 nan 8.190 nan 0.000 0.498 190 E N 0.905 121.176 120.200 0.118 0.000 2.481 190 E HA 0.431 4.927 4.350 0.244 0.000 0.198 190 E C 1.146 177.891 176.600 0.241 0.000 1.027 190 E CA 0.591 57.049 56.400 0.096 0.000 0.900 190 E CB 0.879 30.587 29.700 0.014 0.000 0.993 190 E HN 0.754 nan 8.360 nan 0.000 0.482 191 A N 1.405 124.356 122.820 0.219 0.000 2.346 191 A HA 0.142 4.608 4.320 0.244 0.000 0.252 191 A C 0.320 178.047 177.584 0.239 0.000 1.089 191 A CA 0.033 52.186 52.037 0.193 0.000 0.797 191 A CB 0.190 19.255 19.000 0.109 0.000 1.047 191 A HN 0.222 nan 8.150 nan 0.000 0.494 192 D N -1.782 118.698 120.400 0.134 0.000 2.981 192 D HA -0.156 4.631 4.640 0.244 0.000 0.223 192 D C -0.724 175.535 176.300 -0.068 0.000 1.151 192 D CA 1.370 55.379 54.000 0.016 0.000 0.827 192 D CB -1.696 39.070 40.800 -0.056 0.000 1.101 192 D HN 0.417 nan 8.370 nan 0.000 0.426 193 F N 0.062 119.969 119.950 -0.071 0.000 2.422 193 F HA 0.570 5.243 4.527 0.243 0.000 0.333 193 F C 0.709 176.362 175.800 -0.245 0.000 1.095 193 F CA -0.922 56.944 58.000 -0.224 0.000 1.038 193 F CB 1.485 40.287 39.000 -0.330 0.000 1.156 193 F HN -0.132 nan 8.300 nan 0.000 0.483 194 L N 3.818 124.941 121.223 -0.166 0.000 2.381 194 L HA 0.523 5.010 4.340 0.244 0.000 0.274 194 L C -1.778 174.950 176.870 -0.237 0.000 0.988 194 L CA -0.526 54.260 54.840 -0.090 0.000 0.824 194 L CB 1.083 43.190 42.059 0.079 0.000 1.263 194 L HN 0.479 nan 8.230 nan 0.000 0.410 195 Y N 4.341 124.693 120.300 0.087 0.000 2.402 195 Y HA 0.626 5.321 4.550 0.242 0.000 0.332 195 Y C 0.378 176.204 175.900 -0.124 0.000 0.960 195 Y CA -0.773 57.276 58.100 -0.084 0.000 1.228 195 Y CB 1.607 39.979 38.460 -0.147 0.000 1.120 195 Y HN 0.626 nan 8.280 nan 0.000 0.491 196 A N 4.426 127.256 122.820 0.017 0.000 2.478 196 A HA 0.493 4.960 4.320 0.244 0.000 0.327 196 A C -1.190 176.358 177.584 -0.061 0.000 1.431 196 A CA -0.482 51.616 52.037 0.101 0.000 1.014 196 A CB -0.611 18.566 19.000 0.295 0.000 1.143 196 A HN 0.693 nan 8.150 nan 0.000 0.532 197 Y N 1.360 121.621 120.300 -0.066 0.000 2.309 197 Y HA 0.196 4.891 4.550 0.241 0.000 0.327 197 Y C 1.880 177.355 175.900 -0.708 0.000 1.172 197 Y CA 0.632 58.588 58.100 -0.241 0.000 1.280 197 Y CB 1.368 39.748 38.460 -0.133 0.000 1.234 197 Y HN 0.782 nan 8.280 nan 0.000 0.512 198 S N -0.414 114.852 115.700 -0.723 0.000 2.453 198 S HA -0.001 4.616 4.470 0.244 0.000 0.231 198 S C 0.688 175.038 174.600 -0.417 0.000 1.005 198 S CA 0.887 58.406 58.200 -1.136 0.000 0.949 198 S CB -0.028 62.882 63.200 -0.484 0.000 0.774 198 S HN 0.686 nan 8.310 nan 0.000 0.510 199 T N 0.083 114.521 114.554 -0.193 0.000 2.816 199 T HA 0.645 5.141 4.350 0.244 0.000 0.299 199 T C -1.018 173.636 174.700 -0.077 0.000 1.230 199 T CA -0.229 61.820 62.100 -0.086 0.000 1.007 199 T CB 1.422 70.281 68.868 -0.015 0.000 1.289 199 T HN 0.465 nan 8.240 nan 0.000 0.508 200 A N 2.776 125.543 122.820 -0.089 0.000 2.386 200 A HA 0.637 5.104 4.320 0.244 0.000 0.248 200 A C -2.414 175.185 177.584 0.026 0.000 1.082 200 A CA -1.011 50.979 52.037 -0.078 0.000 0.789 200 A CB -0.658 18.233 19.000 -0.182 0.000 1.025 200 A HN 0.636 nan 8.150 nan 0.000 0.490 201 P HA 0.193 nan 4.420 nan 0.000 0.263 201 P C 1.051 178.379 177.300 0.048 0.000 1.175 201 P CA 2.005 65.064 63.100 -0.068 0.000 0.761 201 P CB 0.449 32.088 31.700 -0.102 0.000 0.794 202 G N 0.677 109.438 108.800 -0.066 0.000 2.205 202 G HA2 -0.275 3.831 3.960 0.244 0.000 0.261 202 G HA3 -0.275 3.831 3.960 0.244 0.000 0.261 202 G C -0.171 174.566 174.900 -0.271 0.000 0.980 202 G CA -0.169 44.829 45.100 -0.169 0.000 0.632 202 G HN 0.450 nan 8.290 nan 0.000 0.533 203 Y N -0.687 119.532 120.300 -0.134 0.000 2.453 203 Y HA 0.681 5.377 4.550 0.244 0.000 0.326 203 Y C 0.890 176.701 175.900 -0.148 0.000 1.186 203 Y CA -1.314 56.723 58.100 -0.106 0.000 1.200 203 Y CB 0.590 39.045 38.460 -0.008 0.000 1.247 203 Y HN 0.126 nan 8.280 nan 0.000 0.482 204 Y N 0.343 120.667 120.300 0.040 0.000 2.550 204 Y HA 0.151 4.850 4.550 0.248 0.000 0.343 204 Y C 0.712 176.505 175.900 -0.178 0.000 1.245 204 Y CA 0.485 58.497 58.100 -0.146 0.000 1.462 204 Y CB 0.619 38.888 38.460 -0.319 0.000 1.340 204 Y HN 0.383 nan 8.280 nan 0.000 0.604 205 S N 1.809 117.453 115.700 -0.094 0.000 2.503 205 S HA 0.510 5.127 4.470 0.244 0.000 0.301 205 S C -1.490 172.861 174.600 -0.415 0.000 1.087 205 S CA -0.713 57.389 58.200 -0.164 0.000 1.042 205 S CB 0.370 63.518 63.200 -0.087 0.000 1.043 205 S HN 0.510 nan 8.310 nan 0.000 0.489 206 W N 3.065 124.049 121.300 -0.526 0.000 2.469 206 W HA 0.614 5.414 4.660 0.234 0.000 0.320 206 W C 0.512 176.608 176.519 -0.705 0.000 1.086 206 W CA -0.683 56.151 57.345 -0.853 0.000 1.211 206 W CB 0.890 29.193 29.460 -1.927 0.000 1.298 206 W HN 0.506 nan 8.180 nan 0.000 0.525 207 R N 3.357 123.751 120.500 -0.177 0.000 2.513 207 R HA 0.239 4.726 4.340 0.244 0.000 0.301 207 R C -0.795 175.586 176.300 0.135 0.000 0.968 207 R CA -0.621 55.468 56.100 -0.018 0.000 0.872 207 R CB 0.959 31.244 30.300 -0.025 0.000 1.177 207 R HN 0.540 nan 8.270 nan 0.000 0.444 208 N N 2.415 121.272 118.700 0.262 0.000 2.419 208 N HA 0.019 4.906 4.740 0.244 0.000 0.264 208 N C 0.134 175.746 175.510 0.170 0.000 1.031 208 N CA 0.094 53.311 53.050 0.278 0.000 0.951 208 N CB 1.822 40.529 38.487 0.366 0.000 1.101 208 N HN 0.596 nan 8.380 nan 0.000 0.488 209 S N 3.014 118.791 115.700 0.129 0.000 2.423 209 S HA -0.193 4.423 4.470 0.244 0.000 0.238 209 S C 1.545 176.195 174.600 0.083 0.000 1.028 209 S CA 1.524 59.776 58.200 0.087 0.000 1.000 209 S CB 0.067 63.311 63.200 0.073 0.000 0.797 209 S HN 0.760 nan 8.310 nan 0.000 0.487 210 K N -0.260 120.199 120.400 0.097 0.000 2.306 210 K HA 0.069 4.536 4.320 0.244 0.000 0.200 210 K C 0.633 177.285 176.600 0.086 0.000 1.083 210 K CA 0.888 57.222 56.287 0.079 0.000 0.959 210 K CB 0.199 32.740 32.500 0.068 0.000 0.994 210 K HN 0.100 nan 8.250 nan 0.000 0.492 211 D N 0.402 120.875 120.400 0.121 0.000 2.367 211 D HA 0.170 4.957 4.640 0.244 0.000 0.207 211 D C 0.723 177.113 176.300 0.149 0.000 1.034 211 D CA 0.952 55.030 54.000 0.130 0.000 0.861 211 D CB 1.090 41.984 40.800 0.157 0.000 0.943 211 D HN 0.473 nan 8.370 nan 0.000 0.515 212 G N 0.991 109.885 108.800 0.156 0.000 2.592 212 G HA2 -0.106 4.001 3.960 0.244 0.000 0.684 212 G HA3 -0.106 4.001 3.960 0.244 0.000 0.684 212 G C -0.146 174.875 174.900 0.202 0.000 1.291 212 G CA -0.334 44.853 45.100 0.144 0.000 0.891 212 G HN 0.299 nan 8.290 nan 0.000 0.544 213 S N -0.460 115.336 115.700 0.161 0.000 2.592 213 S HA 0.420 5.037 4.470 0.244 0.000 0.271 213 S C 1.208 175.960 174.600 0.253 0.000 1.326 213 S CA 0.591 58.893 58.200 0.169 0.000 1.024 213 S CB 0.842 64.111 63.200 0.115 0.000 0.921 213 S HN 0.885 nan 8.310 nan 0.000 0.527 214 W N 1.146 122.406 121.300 -0.066 0.000 2.335 214 W HA -0.070 4.710 4.660 0.201 0.000 0.311 214 W C 2.046 178.365 176.519 -0.333 0.000 1.213 214 W CA 0.202 57.237 57.345 -0.516 0.000 1.274 214 W CB -1.609 27.369 29.460 -0.804 0.000 1.148 214 W HN 0.883 nan 8.180 nan 0.000 0.498 215 F N 0.775 120.735 119.950 0.017 0.000 2.113 215 F HA -0.156 4.513 4.527 0.236 0.000 0.297 215 F C 2.062 177.891 175.800 0.049 0.000 1.103 215 F CA 1.394 59.408 58.000 0.024 0.000 1.248 215 F CB -0.734 38.294 39.000 0.047 0.000 0.999 215 F HN -0.332 nan 8.300 nan 0.000 0.475 216 I N 0.587 121.113 120.570 -0.074 0.000 2.252 216 I HA -0.268 4.049 4.170 0.244 0.000 0.245 216 I C 2.432 178.479 176.117 -0.116 0.000 1.102 216 I CA 1.228 62.413 61.300 -0.193 0.000 1.385 216 I CB -1.598 36.389 38.000 -0.020 0.000 1.064 216 I HN 0.327 nan 8.210 nan 0.000 0.414 217 Q N 0.533 120.337 119.800 0.006 0.000 2.062 217 Q HA -0.224 4.262 4.340 0.244 0.000 0.209 217 Q C 2.375 178.406 176.000 0.051 0.000 0.996 217 Q CA 2.613 58.459 55.803 0.071 0.000 0.859 217 Q CB -0.006 28.848 28.738 0.192 0.000 0.920 217 Q HN 0.474 nan 8.270 nan 0.000 0.415 218 S N 0.699 116.417 115.700 0.030 0.000 2.406 218 S HA -0.109 4.508 4.470 0.244 0.000 0.228 218 S C 1.789 176.373 174.600 -0.027 0.000 1.020 218 S CA 0.625 58.863 58.200 0.063 0.000 0.965 218 S CB -0.185 63.082 63.200 0.112 0.000 0.798 218 S HN 0.265 nan 8.310 nan 0.000 0.488 219 L N 1.674 122.780 121.223 -0.195 0.000 2.046 219 L HA -0.073 4.414 4.340 0.244 0.000 0.208 219 L C 2.188 179.004 176.870 -0.090 0.000 1.077 219 L CA 1.647 56.359 54.840 -0.213 0.000 0.747 219 L CB -0.914 40.842 42.059 -0.506 0.000 0.896 219 L HN 0.304 nan 8.230 nan 0.000 0.432 220 C N -0.416 118.832 119.300 -0.088 0.000 2.425 220 C HA -0.059 4.548 4.460 0.244 0.000 0.277 220 C C 3.005 177.978 174.990 -0.028 0.000 1.280 220 C CA 0.577 59.562 59.018 -0.056 0.000 1.744 220 C CB -1.626 26.085 27.740 -0.048 0.000 1.989 220 C HN 0.728 nan 8.230 nan 0.000 0.491 221 A N 0.123 122.940 122.820 -0.006 0.000 1.902 221 A HA -0.143 4.323 4.320 0.244 0.000 0.217 221 A C 2.169 179.761 177.584 0.013 0.000 1.181 221 A CA 1.653 53.691 52.037 0.002 0.000 0.623 221 A CB -0.420 18.598 19.000 0.028 0.000 0.818 221 A HN 0.471 nan 8.150 nan 0.000 0.443 222 M N -0.535 119.107 119.600 0.071 0.000 2.132 222 M HA 0.018 4.644 4.480 0.244 0.000 0.263 222 M C 2.184 178.584 176.300 0.168 0.000 1.065 222 M CA 1.099 56.508 55.300 0.181 0.000 1.122 222 M CB -1.419 31.312 32.600 0.218 0.000 1.365 222 M HN 0.380 nan 8.290 nan 0.000 0.411 223 L N -0.196 121.086 121.223 0.098 0.000 2.012 223 L HA -0.259 4.228 4.340 0.244 0.000 0.210 223 L C 2.526 179.401 176.870 0.008 0.000 1.073 223 L CA 1.370 56.246 54.840 0.061 0.000 0.748 223 L CB -0.593 41.439 42.059 -0.045 0.000 0.891 223 L HN 0.206 nan 8.230 nan 0.000 0.431 224 K N -0.306 120.075 120.400 -0.033 0.000 2.032 224 K HA -0.271 4.195 4.320 0.244 0.000 0.209 224 K C 2.147 178.685 176.600 -0.104 0.000 1.048 224 K CA 1.660 57.909 56.287 -0.063 0.000 0.927 224 K CB -0.183 32.278 32.500 -0.065 0.000 0.712 224 K HN 0.248 nan 8.250 nan 0.000 0.441 225 Q N -1.466 118.228 119.800 -0.176 0.000 2.137 225 Q HA -0.108 4.378 4.340 0.244 0.000 0.198 225 Q C 0.793 176.509 176.000 -0.473 0.000 0.960 225 Q CA 1.337 56.887 55.803 -0.422 0.000 0.847 225 Q CB 0.233 28.528 28.738 -0.737 0.000 0.915 225 Q HN 0.386 nan 8.270 nan 0.000 0.448 226 Y N -1.998 118.321 120.300 0.031 0.000 2.432 226 Y HA 0.431 5.126 4.550 0.241 0.000 0.252 226 Y C 1.644 177.621 175.900 0.128 0.000 1.097 226 Y CA 0.017 58.149 58.100 0.053 0.000 1.250 226 Y CB 0.202 38.678 38.460 0.028 0.000 1.245 226 Y HN 0.163 nan 8.280 nan 0.000 0.522 227 A N 0.584 123.564 122.820 0.266 0.000 2.131 227 A HA -0.185 4.282 4.320 0.244 0.000 0.220 227 A C 1.731 179.546 177.584 0.386 0.000 1.158 227 A CA 1.973 54.224 52.037 0.357 0.000 0.665 227 A CB -0.565 18.553 19.000 0.196 0.000 0.795 227 A HN 0.517 nan 8.150 nan 0.000 0.460 228 D N -1.817 118.682 120.400 0.165 0.000 2.340 228 D HA 0.044 4.830 4.640 0.244 0.000 0.220 228 D C 1.240 177.359 176.300 -0.302 0.000 1.039 228 D CA 0.738 54.673 54.000 -0.108 0.000 0.866 228 D CB 0.149 40.852 40.800 -0.161 0.000 0.913 228 D HN 0.401 nan 8.370 nan 0.000 0.523 229 K N -0.719 119.766 120.400 0.141 0.000 2.567 229 K HA 0.330 4.796 4.320 0.244 0.000 0.199 229 K C 0.480 177.359 176.600 0.465 0.000 1.412 229 K CA 0.009 56.416 56.287 0.200 0.000 1.020 229 K CB 1.005 33.600 32.500 0.160 0.000 1.487 229 K HN -0.044 nan 8.250 nan 0.000 0.531 230 L N 1.970 123.445 121.223 0.419 0.000 2.357 230 L HA 0.294 4.781 4.340 0.244 0.000 0.273 230 L C 0.359 177.411 176.870 0.303 0.000 1.080 230 L CA -0.728 54.300 54.840 0.314 0.000 0.803 230 L CB 1.281 43.355 42.059 0.024 0.000 1.174 230 L HN 0.214 nan 8.230 nan 0.000 0.443 231 E N 0.923 121.179 120.200 0.093 0.000 2.404 231 E HA -0.103 4.393 4.350 0.244 0.000 0.261 231 E C 0.413 176.998 176.600 -0.025 0.000 1.074 231 E CA -0.010 56.151 56.400 -0.399 0.000 0.917 231 E CB 0.761 30.143 29.700 -0.530 0.000 0.965 231 E HN 0.427 nan 8.360 nan 0.000 0.433 232 F N 3.785 123.572 119.950 -0.271 0.000 2.216 232 F HA -0.197 4.474 4.527 0.241 0.000 0.300 232 F C 1.887 177.693 175.800 0.009 0.000 1.085 232 F CA 1.291 59.248 58.000 -0.072 0.000 1.326 232 F CB -0.014 38.871 39.000 -0.191 0.000 1.027 232 F HN 0.437 nan 8.300 nan 0.000 0.497 233 M N -1.011 118.515 119.600 -0.123 0.000 2.229 233 M HA -0.178 4.448 4.480 0.244 0.000 0.264 233 M C 2.228 178.500 176.300 -0.046 0.000 1.063 233 M CA 1.369 56.563 55.300 -0.176 0.000 1.114 233 M CB -1.787 30.752 32.600 -0.103 0.000 1.387 233 M HN 0.207 nan 8.290 nan 0.000 0.420 234 H N 1.012 120.023 119.070 -0.098 0.000 2.353 234 H HA 0.022 4.725 4.556 0.245 0.000 0.300 234 H C 1.924 177.213 175.328 -0.065 0.000 1.090 234 H CA 1.553 57.559 56.048 -0.071 0.000 1.327 234 H CB -0.307 29.424 29.762 -0.052 0.000 1.383 234 H HN 0.327 nan 8.280 nan 0.000 0.508 235 I N -0.107 120.488 120.570 0.042 0.000 2.179 235 I HA -0.266 4.051 4.170 0.244 0.000 0.242 235 I C 2.436 178.573 176.117 0.033 0.000 1.088 235 I CA 0.910 62.239 61.300 0.048 0.000 1.357 235 I CB -0.246 37.914 38.000 0.267 0.000 1.051 235 I HN 0.186 nan 8.210 nan 0.000 0.409 236 L N -0.005 121.170 121.223 -0.080 0.000 2.191 236 L HA -0.181 4.306 4.340 0.244 0.000 0.212 236 L C 2.541 179.423 176.870 0.019 0.000 1.103 236 L CA 1.261 56.056 54.840 -0.075 0.000 0.769 236 L CB -0.841 41.063 42.059 -0.259 0.000 0.908 236 L HN 0.295 nan 8.230 nan 0.000 0.438 237 T N -0.868 113.702 114.554 0.026 0.000 2.737 237 T HA -0.157 4.340 4.350 0.244 0.000 0.265 237 T C 2.057 176.800 174.700 0.072 0.000 1.038 237 T CA 1.076 63.210 62.100 0.058 0.000 1.144 237 T CB -0.096 68.818 68.868 0.077 0.000 0.866 237 T HN 0.250 nan 8.240 nan 0.000 0.434 238 R N 0.330 120.866 120.500 0.059 0.000 2.120 238 R HA -0.026 4.461 4.340 0.244 0.000 0.234 238 R C 2.445 178.801 176.300 0.094 0.000 1.123 238 R CA 0.775 56.903 56.100 0.047 0.000 0.975 238 R CB -0.546 29.724 30.300 -0.051 0.000 0.866 238 R HN 0.216 nan 8.270 nan 0.000 0.446 239 V N 1.481 121.457 119.914 0.104 0.000 2.343 239 V HA -0.267 3.999 4.120 0.244 0.000 0.247 239 V C 1.706 177.899 176.094 0.165 0.000 1.051 239 V CA 1.769 64.150 62.300 0.135 0.000 1.036 239 V CB -0.530 31.372 31.823 0.132 0.000 0.654 239 V HN 0.347 nan 8.190 nan 0.000 0.451 240 N N 0.140 118.926 118.700 0.144 0.000 2.104 240 N HA -0.198 4.689 4.740 0.244 0.000 0.190 240 N C 1.965 177.547 175.510 0.120 0.000 1.024 240 N CA 1.656 54.785 53.050 0.132 0.000 0.853 240 N CB -0.422 38.119 38.487 0.090 0.000 1.008 240 N HN 0.454 nan 8.380 nan 0.000 0.424 241 R N 1.036 121.598 120.500 0.103 0.000 2.075 241 R HA -0.022 4.465 4.340 0.244 0.000 0.232 241 R C 2.074 178.443 176.300 0.116 0.000 1.126 241 R CA 1.303 57.458 56.100 0.092 0.000 0.963 241 R CB -0.018 30.326 30.300 0.073 0.000 0.858 241 R HN 0.114 nan 8.270 nan 0.000 0.435 242 K N -0.203 120.283 120.400 0.144 0.000 2.026 242 K HA -0.102 4.365 4.320 0.244 0.000 0.208 242 K C 1.828 178.605 176.600 0.294 0.000 1.048 242 K CA 1.673 58.075 56.287 0.192 0.000 0.929 242 K CB -0.000 32.624 32.500 0.207 0.000 0.713 242 K HN 0.055 nan 8.250 nan 0.000 0.439 243 V N 1.150 121.217 119.914 0.256 0.000 2.343 243 V HA -0.244 4.022 4.120 0.244 0.000 0.247 243 V C 2.367 178.613 176.094 0.252 0.000 1.051 243 V CA 2.029 64.470 62.300 0.235 0.000 1.036 243 V CB -0.650 31.281 31.823 0.179 0.000 0.654 243 V HN 0.500 nan 8.190 nan 0.000 0.451 244 A N 0.481 123.405 122.820 0.175 0.000 1.968 244 A HA -0.164 4.303 4.320 0.244 0.000 0.217 244 A C 2.407 180.044 177.584 0.089 0.000 1.169 244 A CA 2.273 54.384 52.037 0.124 0.000 0.638 244 A CB -0.622 18.428 19.000 0.085 0.000 0.812 244 A HN 0.636 nan 8.150 nan 0.000 0.446 245 T N -3.507 111.097 114.554 0.084 0.000 3.040 245 T HA 0.157 4.653 4.350 0.244 0.000 0.252 245 T C 1.334 176.015 174.700 -0.032 0.000 1.064 245 T CA 0.935 63.049 62.100 0.023 0.000 1.110 245 T CB 0.012 68.891 68.868 0.018 0.000 0.921 245 T HN 0.503 nan 8.240 nan 0.000 0.480 246 E N -0.168 120.016 120.200 -0.027 0.000 2.476 246 E HA 0.315 4.811 4.350 0.244 0.000 0.199 246 E C -0.785 175.458 176.600 -0.595 0.000 1.021 246 E CA -0.138 56.094 56.400 -0.279 0.000 0.907 246 E CB 0.320 29.812 29.700 -0.348 0.000 0.974 246 E HN 0.506 nan 8.360 nan 0.000 0.489 247 F N 0.637 120.333 119.950 -0.424 0.000 2.546 247 F HA 0.453 5.017 4.527 0.061 0.000 0.320 247 F C 0.010 175.366 175.800 -0.740 0.000 1.076 247 F CA -0.958 56.530 58.000 -0.853 0.000 0.928 247 F CB 1.967 39.987 39.000 -1.634 0.000 1.189 247 F HN -0.263 nan 8.300 nan 0.000 0.465 248 E N 0.923 120.776 120.200 -0.577 0.000 2.381 248 E HA 0.336 4.833 4.350 0.244 0.000 0.286 248 E C -1.455 175.031 176.600 -0.190 0.000 0.960 248 E CA -0.692 55.535 56.400 -0.288 0.000 0.793 248 E CB 1.757 31.347 29.700 -0.184 0.000 1.225 248 E HN 0.648 nan 8.360 nan 0.000 0.420 249 S N 3.038 118.647 115.700 -0.151 0.000 2.585 249 S HA 0.424 5.041 4.470 0.244 0.000 0.273 249 S C -0.351 174.226 174.600 -0.038 0.000 1.339 249 S CA -0.618 57.468 58.200 -0.190 0.000 1.028 249 S CB 0.551 63.224 63.200 -0.878 0.000 0.906 249 S HN 0.431 nan 8.310 nan 0.000 0.528 250 F N 1.539 121.482 119.950 -0.012 0.000 2.467 250 F HA 0.656 5.326 4.527 0.239 0.000 0.336 250 F C -0.143 175.734 175.800 0.128 0.000 1.123 250 F CA -0.154 57.936 58.000 0.150 0.000 0.964 250 F CB 1.808 40.851 39.000 0.072 0.000 1.136 250 F HN 0.805 nan 8.300 nan 0.000 0.447 251 S N 4.608 120.097 115.700 -0.351 0.000 2.537 251 S HA 0.426 5.042 4.470 0.244 0.000 0.270 251 S C -0.077 174.184 174.600 -0.565 0.000 1.142 251 S CA -0.564 57.422 58.200 -0.356 0.000 0.870 251 S CB 0.711 63.965 63.200 0.089 0.000 1.112 251 S HN 0.519 nan 8.310 nan 0.000 0.466 252 F N 1.299 121.107 119.950 -0.238 0.000 2.558 252 F HA 0.256 4.939 4.527 0.260 0.000 0.298 252 F C 1.341 177.085 175.800 -0.092 0.000 1.119 252 F CA -0.009 57.873 58.000 -0.197 0.000 1.451 252 F CB -0.100 38.859 39.000 -0.068 0.000 1.091 252 F HN 0.494 nan 8.300 nan 0.000 0.563 253 D N 0.570 121.058 120.400 0.147 0.000 2.365 253 D HA 0.293 5.079 4.640 0.244 0.000 0.237 253 D C 1.267 177.655 176.300 0.146 0.000 1.190 253 D CA 0.180 54.287 54.000 0.178 0.000 0.867 253 D CB 1.268 42.252 40.800 0.306 0.000 1.050 253 D HN 0.127 nan 8.370 nan 0.000 0.491 254 A N 3.321 126.186 122.820 0.076 0.000 2.024 254 A HA -0.172 4.295 4.320 0.244 0.000 0.220 254 A C 2.120 179.735 177.584 0.052 0.000 1.164 254 A CA 1.609 53.688 52.037 0.071 0.000 0.643 254 A CB -0.463 18.558 19.000 0.036 0.000 0.806 254 A HN 0.622 nan 8.150 nan 0.000 0.451 255 T N -0.495 114.037 114.554 -0.037 0.000 2.653 255 T HA -0.194 4.303 4.350 0.244 0.000 0.268 255 T C 1.062 175.570 174.700 -0.320 0.000 1.035 255 T CA 1.948 63.891 62.100 -0.261 0.000 1.154 255 T CB -0.438 68.104 68.868 -0.543 0.000 0.862 255 T HN 0.540 nan 8.240 nan 0.000 0.441 256 F N -0.510 119.522 119.950 0.136 0.000 2.693 256 F HA 0.299 4.973 4.527 0.245 0.000 0.303 256 F C 0.863 176.776 175.800 0.188 0.000 1.097 256 F CA -0.708 57.428 58.000 0.227 0.000 1.330 256 F CB -0.118 39.038 39.000 0.259 0.000 1.067 256 F HN 0.145 nan 8.300 nan 0.000 0.565 257 H N 0.509 119.650 119.070 0.119 0.000 2.511 257 H HA 0.542 5.243 4.556 0.241 0.000 0.346 257 H C 0.830 176.165 175.328 0.011 0.000 1.128 257 H CA -0.353 55.696 56.048 0.002 0.000 1.342 257 H CB 1.187 30.901 29.762 -0.079 0.000 1.470 257 H HN 0.159 nan 8.280 nan 0.000 0.546 258 A N 2.549 124.895 122.820 -0.790 0.000 2.860 258 A HA -0.193 4.273 4.320 0.244 0.000 0.267 258 A C 0.076 177.543 177.584 -0.195 0.000 1.421 258 A CA 0.914 52.634 52.037 -0.528 0.000 0.831 258 A CB -2.088 16.664 19.000 -0.413 0.000 1.041 258 A HN 0.514 nan 8.150 nan 0.000 0.623 259 K N 0.364 120.677 120.400 -0.145 0.000 2.098 259 K HA 0.643 5.109 4.320 0.244 0.000 0.257 259 K C 0.475 177.079 176.600 0.006 0.000 0.999 259 K CA -0.161 56.126 56.287 0.001 0.000 0.924 259 K CB 0.701 33.311 32.500 0.182 0.000 1.028 259 K HN 0.430 nan 8.250 nan 0.000 0.466 260 K N 1.092 121.574 120.400 0.137 0.000 2.346 260 K HA 0.401 4.867 4.320 0.244 0.000 0.238 260 K C -0.713 176.067 176.600 0.301 0.000 1.039 260 K CA -0.801 55.606 56.287 0.200 0.000 0.861 260 K CB 1.927 34.495 32.500 0.114 0.000 1.278 260 K HN 0.553 nan 8.250 nan 0.000 0.460 261 Q N 0.902 120.900 119.800 0.331 0.000 2.309 261 Q HA 0.504 4.991 4.340 0.244 0.000 0.273 261 Q C -1.875 174.225 176.000 0.168 0.000 1.040 261 Q CA -0.717 55.258 55.803 0.287 0.000 0.834 261 Q CB 1.964 30.975 28.738 0.455 0.000 1.345 261 Q HN 0.527 nan 8.270 nan 0.000 0.414 262 I N 4.820 125.414 120.570 0.039 0.000 2.498 262 I HA 0.601 4.917 4.170 0.244 0.000 0.290 262 I C -2.682 173.432 176.117 -0.005 0.000 1.032 262 I CA -2.308 59.006 61.300 0.024 0.000 1.073 262 I CB 1.998 39.982 38.000 -0.026 0.000 1.251 262 I HN 0.544 nan 8.210 nan 0.000 0.426 263 P HA 0.277 nan 4.420 nan 0.000 0.279 263 P C -1.427 175.851 177.300 -0.038 0.000 1.282 263 P CA -0.536 62.525 63.100 -0.064 0.000 0.788 263 P CB 0.590 32.286 31.700 -0.007 0.000 1.139 264 C N 1.216 120.497 119.300 -0.032 0.000 2.679 264 C HA 0.536 5.142 4.460 0.244 0.000 0.354 264 C C -0.634 174.429 174.990 0.121 0.000 1.067 264 C CA -0.658 58.378 59.018 0.030 0.000 1.317 264 C CB -1.486 26.245 27.740 -0.015 0.000 1.843 264 C HN 0.386 nan 8.230 nan 0.000 0.459 265 I N 5.985 126.611 120.570 0.094 0.000 2.379 265 I HA 0.349 4.666 4.170 0.244 0.000 0.290 265 I C -0.111 176.090 176.117 0.140 0.000 1.063 265 I CA 0.106 61.469 61.300 0.104 0.000 1.351 265 I CB 1.107 39.127 38.000 0.034 0.000 1.410 265 I HN 0.392 nan 8.210 nan 0.000 0.505 266 V N 5.397 125.447 119.914 0.226 0.000 2.326 266 V HA 0.290 4.556 4.120 0.244 0.000 0.281 266 V C -0.003 176.254 176.094 0.271 0.000 1.015 266 V CA -0.378 62.077 62.300 0.259 0.000 0.823 266 V CB 1.319 33.362 31.823 0.366 0.000 1.009 266 V HN 0.762 nan 8.190 nan 0.000 0.436 267 S N 4.819 120.622 115.700 0.172 0.000 2.478 267 S HA 0.667 5.284 4.470 0.244 0.000 0.312 267 S C 0.101 174.786 174.600 0.142 0.000 1.094 267 S CA -0.603 57.681 58.200 0.140 0.000 1.081 267 S CB 1.162 64.403 63.200 0.068 0.000 1.007 267 S HN 0.631 nan 8.310 nan 0.000 0.475 268 M N 5.002 124.702 119.600 0.168 0.000 2.560 268 M HA 0.402 5.028 4.480 0.244 0.000 0.297 268 M C -0.387 175.980 176.300 0.111 0.000 1.201 268 M CA 0.154 55.545 55.300 0.153 0.000 0.973 268 M CB 0.142 32.875 32.600 0.221 0.000 1.401 268 M HN 0.474 nan 8.290 nan 0.000 0.497 269 L N -0.069 121.199 121.223 0.075 0.000 2.452 269 L HA 0.234 4.720 4.340 0.244 0.000 0.267 269 L C 1.307 178.195 176.870 0.030 0.000 1.188 269 L CA 0.041 54.904 54.840 0.038 0.000 0.821 269 L CB 0.588 42.659 42.059 0.020 0.000 1.102 269 L HN 0.388 nan 8.230 nan 0.000 0.470 270 T N -2.682 111.882 114.554 0.015 0.000 3.040 270 T HA 0.289 4.786 4.350 0.244 0.000 0.266 270 T C 0.336 175.038 174.700 0.003 0.000 1.005 270 T CA -0.250 61.858 62.100 0.014 0.000 0.906 270 T CB 0.321 69.200 68.868 0.018 0.000 1.082 270 T HN 0.524 nan 8.240 nan 0.000 0.531 271 K N 0.554 120.949 120.400 -0.009 0.000 2.522 271 K HA 0.506 4.973 4.320 0.244 0.000 0.275 271 K C -1.238 175.342 176.600 -0.033 0.000 1.006 271 K CA -1.058 55.221 56.287 -0.012 0.000 0.890 271 K CB 1.375 33.867 32.500 -0.013 0.000 1.475 271 K HN -0.130 nan 8.250 nan 0.000 0.441 272 E N 1.554 121.737 120.200 -0.028 0.000 2.384 272 E HA 0.092 4.589 4.350 0.244 0.000 0.266 272 E C -0.759 175.741 176.600 -0.166 0.000 1.012 272 E CA 0.038 56.381 56.400 -0.096 0.000 0.901 272 E CB 0.569 30.276 29.700 0.012 0.000 0.967 272 E HN 0.361 nan 8.360 nan 0.000 0.435 273 L N 4.868 125.893 121.223 -0.329 0.000 2.318 273 L HA 0.297 4.784 4.340 0.244 0.000 0.277 273 L C -1.321 175.162 176.870 -0.645 0.000 1.008 273 L CA -0.690 53.916 54.840 -0.389 0.000 0.846 273 L CB 0.283 42.150 42.059 -0.321 0.000 1.220 273 L HN 0.470 nan 8.230 nan 0.000 0.423 274 Y N 3.442 123.503 120.300 -0.399 0.000 2.360 274 Y HA 0.254 4.951 4.550 0.245 0.000 0.337 274 Y C 0.391 175.992 175.900 -0.498 0.000 1.039 274 Y CA -0.412 57.400 58.100 -0.481 0.000 1.109 274 Y CB 1.335 39.369 38.460 -0.710 0.000 1.201 274 Y HN 0.426 nan 8.280 nan 0.000 0.458 275 F N 1.692 121.668 119.950 0.045 0.000 2.804 275 F HA 0.079 4.754 4.527 0.246 0.000 0.303 275 F C -0.122 175.818 175.800 0.233 0.000 1.154 275 F CA -0.559 57.496 58.000 0.091 0.000 1.401 275 F CB -0.736 38.312 39.000 0.079 0.000 1.106 275 F HN 0.415 nan 8.300 nan 0.000 0.568 276 Y N -2.339 118.155 120.300 0.323 0.000 2.634 276 Y HA 0.710 5.406 4.550 0.243 0.000 0.340 276 Y C -0.269 175.801 175.900 0.283 0.000 1.058 276 Y CA -1.767 56.458 58.100 0.208 0.000 1.081 276 Y CB 0.984 39.486 38.460 0.069 0.000 1.295 276 Y HN -0.057 nan 8.280 nan 0.000 0.487 277 H N 0.000 119.178 119.070 0.181 0.000 2.539 277 H HA 0.000 4.702 4.556 0.244 0.000 0.296 277 H CA 0.000 56.085 56.048 0.061 0.000 1.023 277 H CB 0.000 29.772 29.762 0.017 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496