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 2byg_1_A DATA FIRST_RESID 186 DATA SEQUENCE FQSMTVVEIK LFKGPKGLGF SIAGGVGNQH IPGDNSIYVT KIIDGGAAQK DATA SEQUENCE DGRLQVGDRL LMVNNYSLEE VTHEEAVAIL KNTSEVVYLK VGKPTTIY 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 186 F HA 0.000 nan 4.527 nan 0.000 0.279 186 F C 0.000 175.731 175.800 -0.116 0.000 0.967 186 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 186 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 187 Q N 1.372 121.128 119.800 -0.074 0.000 2.309 187 Q HA 0.715 5.053 4.340 -0.004 0.000 0.264 187 Q C -0.294 175.681 176.000 -0.043 0.000 1.008 187 Q CA 0.551 56.317 55.803 -0.061 0.000 0.853 187 Q CB 1.828 30.543 28.738 -0.038 0.000 1.314 187 Q HN 0.466 nan 8.270 nan 0.000 0.448 188 S N 1.592 117.270 115.700 -0.037 0.000 2.880 188 S HA 0.772 5.240 4.470 -0.004 0.000 0.308 188 S C -1.507 173.089 174.600 -0.008 0.000 1.195 188 S CA -0.665 57.522 58.200 -0.021 0.000 0.866 188 S CB 1.543 64.726 63.200 -0.027 0.000 1.254 188 S HN 0.594 nan 8.310 nan 0.000 0.571 189 M N 1.913 121.511 119.600 -0.004 0.000 2.327 189 M HA 0.500 4.977 4.480 -0.004 0.000 0.298 189 M C -1.625 174.673 176.300 -0.003 0.000 1.065 189 M CA -0.186 55.115 55.300 0.001 0.000 0.916 189 M CB 2.101 34.703 32.600 0.004 0.000 1.630 189 M HN 0.676 nan 8.290 nan 0.000 0.442 190 T N 3.724 118.277 114.554 -0.002 0.000 2.771 190 T HA 0.490 4.838 4.350 -0.004 0.000 0.281 190 T C -0.581 174.115 174.700 -0.007 0.000 0.982 190 T CA -0.509 61.590 62.100 -0.003 0.000 0.978 190 T CB 1.236 70.106 68.868 0.002 0.000 0.930 190 T HN 0.467 nan 8.240 nan 0.000 0.447 191 V N 4.889 124.798 119.914 -0.009 0.000 2.432 191 V HA 0.554 4.671 4.120 -0.004 0.000 0.275 191 V C 0.265 176.353 176.094 -0.010 0.000 1.043 191 V CA -0.561 61.731 62.300 -0.013 0.000 0.925 191 V CB 0.942 32.757 31.823 -0.014 0.000 0.985 191 V HN 0.785 nan 8.190 nan 0.000 0.466 192 V N 1.759 121.665 119.914 -0.014 0.000 2.876 192 V HA 0.728 4.846 4.120 -0.004 0.000 0.312 192 V C -0.706 175.383 176.094 -0.008 0.000 1.085 192 V CA -0.844 61.451 62.300 -0.009 0.000 0.945 192 V CB 2.373 34.189 31.823 -0.012 0.000 1.017 192 V HN 0.684 nan 8.190 nan 0.000 0.428 193 E N 3.394 123.596 120.200 0.003 0.000 2.174 193 E HA 0.640 4.988 4.350 -0.004 0.000 0.282 193 E C -1.006 175.602 176.600 0.014 0.000 0.992 193 E CA -0.230 56.181 56.400 0.019 0.000 0.803 193 E CB 2.315 32.038 29.700 0.038 0.000 1.090 193 E HN 0.753 nan 8.360 nan 0.000 0.396 194 I N 2.413 122.984 120.570 0.001 0.000 2.447 194 I HA 0.218 4.386 4.170 -0.004 0.000 0.287 194 I C 0.086 176.155 176.117 -0.080 0.000 1.023 194 I CA -0.652 60.626 61.300 -0.037 0.000 1.083 194 I CB 1.791 39.755 38.000 -0.059 0.000 1.245 194 I HN 0.057 nan 8.210 nan 0.000 0.434 195 K N 7.884 128.192 120.400 -0.154 0.000 2.263 195 K HA 0.628 4.946 4.320 -0.004 0.000 0.272 195 K C -1.462 174.852 176.600 -0.476 0.000 1.033 195 K CA -0.425 55.613 56.287 -0.415 0.000 0.884 195 K CB 0.962 33.184 32.500 -0.464 0.000 1.107 195 K HN 0.599 nan 8.250 nan 0.000 0.460 196 L N 4.720 125.645 121.223 -0.497 0.000 2.342 196 L HA 0.519 4.857 4.340 -0.004 0.000 0.271 196 L C -0.793 175.758 176.870 -0.531 0.000 1.008 196 L CA -1.099 53.515 54.840 -0.377 0.000 0.818 196 L CB 1.408 43.405 42.059 -0.103 0.000 1.296 196 L HN 0.555 nan 8.230 nan 0.000 0.427 197 F N 1.300 121.215 119.950 -0.060 0.000 2.388 197 F HA 0.367 4.893 4.527 -0.002 0.000 0.358 197 F C 0.475 176.257 175.800 -0.030 0.000 1.122 197 F CA -0.849 57.120 58.000 -0.053 0.000 1.056 197 F CB 1.190 40.164 39.000 -0.042 0.000 1.155 197 F HN 0.253 nan 8.300 nan 0.000 0.461 198 K N 2.144 122.609 120.400 0.109 0.000 2.489 198 K HA 0.214 4.532 4.320 -0.004 0.000 0.278 198 K C 0.627 177.266 176.600 0.065 0.000 1.000 198 K CA -0.091 56.230 56.287 0.056 0.000 1.012 198 K CB 0.643 33.154 32.500 0.019 0.000 0.903 198 K HN 0.870 nan 8.250 nan 0.000 0.485 199 G N 2.572 111.397 108.800 0.042 0.000 2.537 199 G HA2 0.160 4.117 3.960 -0.004 0.000 0.297 199 G HA3 0.160 4.117 3.960 -0.004 0.000 0.297 199 G C -1.390 173.516 174.900 0.010 0.000 1.310 199 G CA -1.030 44.087 45.100 0.028 0.000 1.027 199 G HN 0.385 nan 8.290 nan 0.000 0.505 200 P HA -0.052 nan 4.420 nan 0.000 0.219 200 P C 0.831 178.125 177.300 -0.009 0.000 1.146 200 P CA 1.158 64.257 63.100 -0.002 0.000 0.808 200 P CB 0.271 31.969 31.700 -0.002 0.000 0.779 201 K N -0.300 120.094 120.400 -0.010 0.000 2.446 201 K HA 0.374 4.692 4.320 -0.004 0.000 0.203 201 K C 1.055 177.633 176.600 -0.036 0.000 1.027 201 K CA 0.253 56.529 56.287 -0.019 0.000 1.166 201 K CB 0.299 32.792 32.500 -0.012 0.000 0.869 201 K HN 0.162 nan 8.250 nan 0.000 0.504 202 G N 0.978 109.756 108.800 -0.037 0.000 2.512 202 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.210 202 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.210 202 G C 0.301 175.165 174.900 -0.060 0.000 1.295 202 G CA -0.620 44.440 45.100 -0.066 0.000 0.934 202 G HN 0.099 nan 8.290 nan 0.000 0.554 203 L N 1.501 122.649 121.223 -0.126 0.000 2.240 203 L HA 0.371 4.708 4.340 -0.004 0.000 0.211 203 L C 2.273 179.155 176.870 0.021 0.000 1.106 203 L CA 1.409 56.208 54.840 -0.070 0.000 0.793 203 L CB -0.397 41.547 42.059 -0.191 0.000 0.927 203 L HN 2.283 nan 8.230 nan 0.000 0.446 204 G N 0.392 109.156 108.800 -0.061 0.000 2.203 204 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.231 204 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.231 204 G C -0.166 174.827 174.900 0.155 0.000 1.058 204 G CA 0.086 45.209 45.100 0.037 0.000 0.781 204 G HN 0.321 nan 8.290 nan 0.000 0.496 205 F N -1.181 118.766 119.950 -0.004 0.000 2.686 205 F HA 0.873 5.398 4.527 -0.004 0.000 0.311 205 F C -0.210 175.589 175.800 -0.002 0.000 1.128 205 F CA -1.025 56.974 58.000 -0.003 0.000 0.946 205 F CB 0.950 39.947 39.000 -0.005 0.000 1.336 205 F HN 0.659 nan 8.300 nan 0.000 0.457 206 S N 1.495 117.356 115.700 0.268 0.000 2.638 206 S HA 0.933 5.401 4.470 -0.004 0.000 0.302 206 S C -0.801 173.949 174.600 0.251 0.000 1.096 206 S CA -0.580 57.714 58.200 0.157 0.000 0.953 206 S CB 2.017 65.271 63.200 0.090 0.000 1.107 206 S HN 1.198 nan 8.310 nan 0.000 0.503 207 I N -2.100 118.579 120.570 0.182 0.000 2.934 207 I HA 0.991 5.158 4.170 -0.004 0.000 0.306 207 I C -0.580 175.647 176.117 0.183 0.000 1.110 207 I CA -1.479 59.926 61.300 0.175 0.000 1.019 207 I CB 1.729 39.835 38.000 0.176 0.000 1.227 207 I HN 0.944 nan 8.210 nan 0.000 0.434 208 A N 2.206 125.083 122.820 0.095 0.000 2.527 208 A HA 1.047 5.365 4.320 -0.004 0.000 0.293 208 A C -0.095 177.602 177.584 0.189 0.000 1.117 208 A CA -0.315 51.772 52.037 0.084 0.000 0.723 208 A CB 1.123 20.032 19.000 -0.151 0.000 1.313 208 A HN 2.209 nan 8.150 nan 0.000 0.411 209 G N -1.369 107.578 108.800 0.244 0.000 2.434 209 G HA2 0.646 4.604 3.960 -0.004 0.000 0.671 209 G HA3 0.646 4.604 3.960 -0.004 0.000 0.671 209 G C 0.601 175.665 174.900 0.273 0.000 1.280 209 G CA 0.544 45.816 45.100 0.288 0.000 0.975 209 G HN 3.079 nan 8.290 nan 0.000 0.510 210 G N -2.669 106.248 108.800 0.196 0.000 2.406 210 G HA2 0.552 4.510 3.960 -0.004 0.000 0.680 210 G HA3 0.552 4.510 3.960 -0.004 0.000 0.680 210 G C 0.065 175.032 174.900 0.111 0.000 1.338 210 G CA 0.484 45.672 45.100 0.147 0.000 0.941 210 G HN 2.419 nan 8.290 nan 0.000 0.633 211 V N -0.052 119.911 119.914 0.082 0.000 2.585 211 V HA 0.596 4.713 4.120 -0.004 0.000 0.296 211 V C 1.671 177.801 176.094 0.061 0.000 1.035 211 V CA 1.162 63.500 62.300 0.063 0.000 1.084 211 V CB 0.737 32.588 31.823 0.047 0.000 0.953 211 V HN 3.011 nan 8.190 nan 0.000 0.483 212 G N 3.451 112.282 108.800 0.050 0.000 2.184 212 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.264 212 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.264 212 G C 0.387 175.310 174.900 0.040 0.000 0.975 212 G CA 0.461 45.585 45.100 0.040 0.000 0.642 212 G HN 1.296 nan 8.290 nan 0.000 0.536 213 N N 0.353 119.085 118.700 0.054 0.000 2.622 213 N HA 0.139 4.877 4.740 -0.004 0.000 0.293 213 N C 0.108 175.658 175.510 0.066 0.000 1.788 213 N CA -0.126 52.948 53.050 0.039 0.000 0.860 213 N CB 0.262 38.764 38.487 0.024 0.000 1.388 213 N HN 0.585 nan 8.380 nan 0.000 0.496 214 Q N 0.278 120.120 119.800 0.070 0.000 2.286 214 Q HA -0.064 4.274 4.340 -0.004 0.000 0.290 214 Q C 0.810 176.882 176.000 0.120 0.000 1.049 214 Q CA 0.308 56.172 55.803 0.100 0.000 0.923 214 Q CB 1.010 29.787 28.738 0.064 0.000 1.183 214 Q HN 0.411 nan 8.270 nan 0.000 0.383 215 H N 3.095 122.212 119.070 0.078 0.000 2.357 215 H HA 0.080 4.633 4.556 -0.005 0.000 0.301 215 H C -0.078 175.226 175.328 -0.040 0.000 1.082 215 H CA 1.375 57.442 56.048 0.031 0.000 1.342 215 H CB 0.429 30.244 29.762 0.088 0.000 1.389 215 H HN 0.488 nan 8.280 nan 0.000 0.511 216 I N 1.186 121.692 120.570 -0.106 0.000 2.498 216 I HA 0.282 4.450 4.170 -0.004 0.000 0.290 216 I C -2.358 173.722 176.117 -0.061 0.000 1.032 216 I CA -2.578 58.608 61.300 -0.190 0.000 1.073 216 I CB 2.353 40.220 38.000 -0.221 0.000 1.251 216 I HN -0.005 nan 8.210 nan 0.000 0.426 217 P HA 0.005 nan 4.420 nan 0.000 0.260 217 P C 0.759 178.056 177.300 -0.006 0.000 1.172 217 P CA 0.979 64.061 63.100 -0.030 0.000 0.760 217 P CB 0.343 32.019 31.700 -0.040 0.000 0.773 218 G N 1.882 110.689 108.800 0.011 0.000 2.179 218 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.260 218 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.260 218 G C -0.132 174.793 174.900 0.042 0.000 0.977 218 G CA 0.084 45.197 45.100 0.021 0.000 0.641 218 G HN 0.656 nan 8.290 nan 0.000 0.533 219 D N -0.246 120.193 120.400 0.064 0.000 2.620 219 D HA 0.457 5.095 4.640 -0.004 0.000 0.252 219 D C 0.714 177.099 176.300 0.142 0.000 1.207 219 D CA -0.813 53.253 54.000 0.110 0.000 0.884 219 D CB 0.537 41.428 40.800 0.151 0.000 1.262 219 D HN -0.079 nan 8.370 nan 0.000 0.552 220 N N 1.317 120.086 118.700 0.115 0.000 2.336 220 N HA 0.034 4.772 4.740 -0.004 0.000 0.189 220 N C 0.032 175.608 175.510 0.110 0.000 1.113 220 N CA -0.018 53.096 53.050 0.107 0.000 0.858 220 N CB 0.392 38.919 38.487 0.068 0.000 0.970 220 N HN 0.249 nan 8.380 nan 0.000 0.471 221 S N 0.968 116.735 115.700 0.111 0.000 2.584 221 S HA 0.188 4.655 4.470 -0.004 0.000 0.270 221 S C 0.543 175.121 174.600 -0.037 0.000 1.346 221 S CA -0.209 57.971 58.200 -0.034 0.000 1.018 221 S CB 0.995 64.060 63.200 -0.225 0.000 0.899 221 S HN 0.048 nan 8.310 nan 0.000 0.542 222 I N 2.219 122.692 120.570 -0.162 0.000 2.342 222 I HA 0.312 4.480 4.170 -0.004 0.000 0.291 222 I C -0.659 175.288 176.117 -0.284 0.000 1.010 222 I CA -0.156 61.092 61.300 -0.087 0.000 1.308 222 I CB -0.007 37.963 38.000 -0.050 0.000 1.400 222 I HN 0.566 nan 8.210 nan 0.000 0.488 223 Y N 4.105 124.396 120.300 -0.014 0.000 2.446 223 Y HA 0.396 4.945 4.550 -0.002 0.000 0.345 223 Y C 0.233 176.076 175.900 -0.095 0.000 0.984 223 Y CA -0.930 57.130 58.100 -0.066 0.000 1.058 223 Y CB 1.996 40.397 38.460 -0.099 0.000 1.220 223 Y HN 0.184 nan 8.280 nan 0.000 0.455 224 V N 2.485 122.439 119.914 0.066 0.000 2.479 224 V HA 0.045 4.162 4.120 -0.004 0.000 0.281 224 V C 0.738 176.851 176.094 0.031 0.000 1.031 224 V CA 0.797 63.108 62.300 0.018 0.000 1.038 224 V CB 0.665 32.408 31.823 -0.134 0.000 0.981 224 V HN 1.081 nan 8.190 nan 0.000 0.478 225 T N 1.236 115.813 114.554 0.037 0.000 2.990 225 T HA 0.268 4.615 4.350 -0.004 0.000 0.249 225 T C 0.415 175.145 174.700 0.050 0.000 1.039 225 T CA -0.047 62.059 62.100 0.010 0.000 1.036 225 T CB 0.409 69.257 68.868 -0.035 0.000 0.994 225 T HN 0.489 nan 8.240 nan 0.000 0.489 226 K N 0.140 120.589 120.400 0.081 0.000 2.546 226 K HA 0.641 4.959 4.320 -0.004 0.000 0.264 226 K C -2.167 174.503 176.600 0.117 0.000 0.937 226 K CA -0.898 55.437 56.287 0.081 0.000 0.833 226 K CB 2.283 34.826 32.500 0.071 0.000 1.378 226 K HN 0.138 nan 8.250 nan 0.000 0.432 227 I N 4.742 125.366 120.570 0.090 0.000 2.410 227 I HA 0.271 4.439 4.170 -0.004 0.000 0.286 227 I C -0.284 175.881 176.117 0.080 0.000 1.009 227 I CA -0.991 60.372 61.300 0.105 0.000 1.111 227 I CB 1.431 39.470 38.000 0.065 0.000 1.262 227 I HN 0.485 nan 8.210 nan 0.000 0.443 228 I N 5.010 125.631 120.570 0.086 0.000 2.587 228 I HA -0.009 4.159 4.170 -0.004 0.000 0.284 228 I C 0.547 176.692 176.117 0.047 0.000 1.134 228 I CA 0.180 61.514 61.300 0.056 0.000 1.410 228 I CB -0.038 37.989 38.000 0.046 0.000 1.392 228 I HN 0.552 nan 8.210 nan 0.000 0.545 229 D N 4.972 125.393 120.400 0.036 0.000 2.493 229 D HA 0.245 4.883 4.640 -0.004 0.000 0.240 229 D C 1.233 177.549 176.300 0.028 0.000 1.142 229 D CA 1.436 55.454 54.000 0.030 0.000 0.872 229 D CB 0.677 41.491 40.800 0.023 0.000 1.173 229 D HN 0.844 nan 8.370 nan 0.000 0.467 230 G N 2.157 110.974 108.800 0.028 0.000 2.199 230 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.254 230 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.254 230 G C 0.689 175.608 174.900 0.031 0.000 0.982 230 G CA 0.303 45.418 45.100 0.025 0.000 0.632 230 G HN 0.886 nan 8.290 nan 0.000 0.529 231 G N -1.003 107.821 108.800 0.039 0.000 2.528 231 G HA2 0.694 4.652 3.960 -0.004 0.000 0.289 231 G HA3 0.694 4.652 3.960 -0.004 0.000 0.289 231 G C 1.287 176.222 174.900 0.059 0.000 1.192 231 G CA 0.820 45.948 45.100 0.046 0.000 0.921 231 G HN 1.213 nan 8.290 nan 0.000 0.512 232 A N 0.336 123.196 122.820 0.067 0.000 1.892 232 A HA 0.053 4.370 4.320 -0.004 0.000 0.218 232 A C 2.753 180.390 177.584 0.088 0.000 1.188 232 A CA 2.808 54.894 52.037 0.081 0.000 0.631 232 A CB -0.945 18.108 19.000 0.087 0.000 0.822 232 A HN 1.333 nan 8.150 nan 0.000 0.447 233 A N -1.211 121.679 122.820 0.116 0.000 1.902 233 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 233 A C 2.233 179.854 177.584 0.061 0.000 1.181 233 A CA 1.851 53.952 52.037 0.108 0.000 0.623 233 A CB -0.545 18.577 19.000 0.204 0.000 0.818 233 A HN 0.594 nan 8.150 nan 0.000 0.443 234 Q N 0.183 120.022 119.800 0.065 0.000 2.020 234 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 234 Q C 1.982 178.005 176.000 0.038 0.000 0.982 234 Q CA 2.134 57.963 55.803 0.044 0.000 0.838 234 Q CB -0.261 28.503 28.738 0.044 0.000 0.899 234 Q HN 0.692 nan 8.270 nan 0.000 0.423 235 K N 0.477 120.903 120.400 0.043 0.000 2.063 235 K HA -0.191 4.127 4.320 -0.004 0.000 0.208 235 K C 1.860 178.484 176.600 0.041 0.000 1.048 235 K CA 1.621 57.932 56.287 0.040 0.000 0.928 235 K CB -0.201 32.325 32.500 0.043 0.000 0.713 235 K HN 0.307 nan 8.250 nan 0.000 0.442 236 D N -1.278 119.151 120.400 0.048 0.000 2.149 236 D HA -0.145 4.492 4.640 -0.004 0.000 0.198 236 D C 1.239 177.555 176.300 0.026 0.000 0.990 236 D CA 1.968 55.993 54.000 0.043 0.000 0.839 236 D CB 0.108 40.931 40.800 0.038 0.000 0.948 236 D HN 0.340 nan 8.370 nan 0.000 0.460 237 G N -0.604 108.208 108.800 0.019 0.000 2.234 237 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.235 237 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.235 237 G C 1.388 176.289 174.900 0.002 0.000 0.997 237 G CA 0.402 45.510 45.100 0.013 0.000 0.623 237 G HN 0.370 nan 8.290 nan 0.000 0.514 238 R N -0.722 119.773 120.500 -0.007 0.000 2.075 238 R HA 0.351 4.688 4.340 -0.004 0.000 0.220 238 R C 1.284 177.560 176.300 -0.039 0.000 1.118 238 R CA 0.470 56.559 56.100 -0.019 0.000 0.986 238 R CB -0.100 30.188 30.300 -0.020 0.000 0.884 238 R HN 0.358 nan 8.270 nan 0.000 0.439 239 L N 1.814 122.998 121.223 -0.065 0.000 2.456 239 L HA 0.010 4.348 4.340 -0.004 0.000 0.272 239 L C -0.541 176.281 176.870 -0.080 0.000 1.189 239 L CA 0.891 55.662 54.840 -0.115 0.000 0.846 239 L CB 0.714 42.648 42.059 -0.209 0.000 1.111 239 L HN 0.072 nan 8.230 nan 0.000 0.475 240 Q N 2.892 122.645 119.800 -0.078 0.000 2.421 240 Q HA 0.409 4.747 4.340 -0.004 0.000 0.280 240 Q C -1.066 174.916 176.000 -0.030 0.000 1.085 240 Q CA -0.875 54.907 55.803 -0.037 0.000 0.807 240 Q CB 2.029 30.760 28.738 -0.012 0.000 1.405 240 Q HN 0.417 nan 8.270 nan 0.000 0.419 241 V N 1.052 120.965 119.914 -0.002 0.000 2.673 241 V HA 0.263 4.380 4.120 -0.004 0.000 0.303 241 V C 1.417 177.537 176.094 0.043 0.000 1.046 241 V CA 1.966 64.277 62.300 0.019 0.000 1.126 241 V CB 0.462 32.303 31.823 0.030 0.000 0.934 241 V HN 1.082 nan 8.190 nan 0.000 0.487 242 G N 3.485 112.334 108.800 0.081 0.000 2.217 242 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.246 242 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.246 242 G C -0.039 175.002 174.900 0.235 0.000 0.990 242 G CA 0.057 45.241 45.100 0.140 0.000 0.627 242 G HN 0.678 nan 8.290 nan 0.000 0.522 243 D N 0.421 120.893 120.400 0.120 0.000 2.382 243 D HA 0.401 5.039 4.640 -0.004 0.000 0.245 243 D C 0.820 177.130 176.300 0.017 0.000 1.120 243 D CA -0.058 53.974 54.000 0.054 0.000 0.890 243 D CB 0.694 41.465 40.800 -0.049 0.000 1.201 243 D HN 0.386 nan 8.370 nan 0.000 0.433 244 R N 2.154 122.594 120.500 -0.100 0.000 2.265 244 R HA 0.300 4.638 4.340 -0.004 0.000 0.314 244 R C -0.426 175.743 176.300 -0.217 0.000 1.053 244 R CA -0.606 55.289 56.100 -0.341 0.000 0.931 244 R CB 0.407 30.490 30.300 -0.362 0.000 1.024 244 R HN 0.381 nan 8.270 nan 0.000 0.457 245 L N 7.037 128.131 121.223 -0.215 0.000 2.278 245 L HA 0.150 4.488 4.340 -0.004 0.000 0.287 245 L C 0.919 177.727 176.870 -0.104 0.000 1.072 245 L CA -0.144 54.619 54.840 -0.128 0.000 0.819 245 L CB 1.022 43.037 42.059 -0.074 0.000 1.176 245 L HN 0.733 nan 8.230 nan 0.000 0.435 246 L N 3.456 124.636 121.223 -0.071 0.000 2.316 246 L HA 0.313 4.651 4.340 -0.004 0.000 0.207 246 L C 0.474 177.335 176.870 -0.015 0.000 1.070 246 L CA 0.614 55.424 54.840 -0.051 0.000 0.820 246 L CB 0.392 42.423 42.059 -0.046 0.000 0.992 246 L HN 0.600 nan 8.230 nan 0.000 0.466 247 M N -0.422 119.180 119.600 0.004 0.000 2.471 247 M HA 0.436 4.914 4.480 -0.004 0.000 0.284 247 M C -2.168 174.170 176.300 0.064 0.000 1.203 247 M CA -0.425 54.896 55.300 0.035 0.000 0.915 247 M CB 2.875 35.488 32.600 0.021 0.000 1.734 247 M HN -0.354 nan 8.290 nan 0.000 0.485 248 V N 4.468 124.449 119.914 0.111 0.000 2.488 248 V HA 0.394 4.512 4.120 -0.004 0.000 0.293 248 V C -0.442 175.775 176.094 0.206 0.000 1.027 248 V CA -0.763 61.621 62.300 0.139 0.000 0.862 248 V CB 1.559 33.454 31.823 0.121 0.000 1.008 248 V HN 1.031 nan 8.190 nan 0.000 0.428 249 N N 5.063 123.873 118.700 0.183 0.000 2.705 249 N HA -0.209 4.529 4.740 -0.004 0.000 0.255 249 N C 0.755 176.307 175.510 0.071 0.000 1.008 249 N CA 1.183 54.340 53.050 0.178 0.000 0.742 249 N CB -0.871 37.761 38.487 0.242 0.000 0.906 249 N HN 0.917 nan 8.380 nan 0.000 0.541 250 N N -3.466 115.225 118.700 -0.014 0.000 2.972 250 N HA -0.259 4.479 4.740 -0.004 0.000 0.225 250 N C -0.643 174.748 175.510 -0.199 0.000 0.883 250 N CA 1.238 54.202 53.050 -0.143 0.000 1.010 250 N CB -1.381 36.959 38.487 -0.244 0.000 1.052 250 N HN 0.582 nan 8.380 nan 0.000 0.598 251 Y N 1.456 121.756 120.300 -0.001 0.000 2.404 251 Y HA 0.323 4.871 4.550 -0.004 0.000 0.344 251 Y C 1.087 176.983 175.900 -0.008 0.000 0.995 251 Y CA -0.235 57.863 58.100 -0.004 0.000 1.201 251 Y CB 1.149 39.607 38.460 -0.003 0.000 1.151 251 Y HN -0.060 nan 8.280 nan 0.000 0.517 252 S N 4.109 119.873 115.700 0.107 0.000 2.549 252 S HA 0.220 4.688 4.470 -0.004 0.000 0.279 252 S C 0.356 174.992 174.600 0.059 0.000 1.321 252 S CA -0.490 57.745 58.200 0.057 0.000 1.054 252 S CB 0.225 63.441 63.200 0.027 0.000 0.899 252 S HN 0.757 nan 8.310 nan 0.000 0.497 253 L N 3.595 124.835 121.223 0.028 0.000 2.872 253 L HA 0.379 4.716 4.340 -0.004 0.000 0.245 253 L C 0.828 177.695 176.870 -0.006 0.000 1.211 253 L CA -0.059 54.787 54.840 0.009 0.000 1.013 253 L CB -0.015 42.039 42.059 -0.007 0.000 1.326 253 L HN 0.673 nan 8.230 nan 0.000 0.525 254 E N 2.212 122.413 120.200 0.000 0.000 2.223 254 E HA 0.020 4.368 4.350 -0.004 0.000 0.282 254 E C -0.245 176.360 176.600 0.008 0.000 1.046 254 E CA -0.193 56.205 56.400 -0.003 0.000 0.857 254 E CB 0.473 30.171 29.700 -0.003 0.000 1.055 254 E HN 0.108 nan 8.360 nan 0.000 0.409 255 E N 0.627 120.835 120.200 0.012 0.000 2.252 255 E HA -0.176 4.172 4.350 -0.004 0.000 0.218 255 E C -0.417 176.198 176.600 0.024 0.000 1.253 255 E CA 0.965 57.377 56.400 0.021 0.000 0.705 255 E CB -2.235 27.476 29.700 0.019 0.000 1.172 255 E HN 0.411 nan 8.360 nan 0.000 0.369 256 V N -2.461 117.468 119.914 0.025 0.000 2.994 256 V HA 0.771 4.889 4.120 -0.004 0.000 0.318 256 V C 1.049 177.165 176.094 0.037 0.000 1.085 256 V CA -0.312 62.003 62.300 0.025 0.000 0.998 256 V CB 2.002 33.834 31.823 0.014 0.000 1.063 256 V HN 0.268 nan 8.190 nan 0.000 0.447 257 T N -1.387 113.189 114.554 0.037 0.000 2.828 257 T HA 0.206 4.553 4.350 -0.004 0.000 0.290 257 T C 0.940 175.681 174.700 0.068 0.000 1.019 257 T CA 0.920 63.056 62.100 0.061 0.000 1.031 257 T CB 0.431 69.330 68.868 0.052 0.000 1.001 257 T HN 0.963 nan 8.240 nan 0.000 0.531 258 H N 0.754 119.837 119.070 0.022 0.000 2.352 258 H HA -0.088 4.465 4.556 -0.004 0.000 0.299 258 H C 1.919 177.252 175.328 0.007 0.000 1.097 258 H CA 2.438 58.498 56.048 0.020 0.000 1.311 258 H CB -0.129 29.649 29.762 0.026 0.000 1.377 258 H HN 0.809 nan 8.280 nan 0.000 0.504 259 E N 0.283 120.511 120.200 0.048 0.000 2.110 259 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 259 E C 2.227 178.792 176.600 -0.060 0.000 0.988 259 E CA 1.324 57.719 56.400 -0.009 0.000 0.804 259 E CB -0.047 29.671 29.700 0.030 0.000 0.745 259 E HN 0.634 nan 8.360 nan 0.000 0.458 260 E N 0.221 120.395 120.200 -0.044 0.000 2.047 260 E HA -0.166 4.182 4.350 -0.004 0.000 0.191 260 E C 2.070 178.615 176.600 -0.091 0.000 0.987 260 E CA 0.972 57.340 56.400 -0.053 0.000 0.799 260 E CB -0.186 29.501 29.700 -0.021 0.000 0.752 260 E HN 0.280 nan 8.360 nan 0.000 0.449 261 A N 0.816 123.572 122.820 -0.107 0.000 1.873 261 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 261 A C 2.505 179.984 177.584 -0.175 0.000 1.193 261 A CA 1.719 53.674 52.037 -0.137 0.000 0.629 261 A CB -0.962 17.935 19.000 -0.172 0.000 0.826 261 A HN 0.156 nan 8.150 nan 0.000 0.447 262 V N -0.312 119.457 119.914 -0.242 0.000 2.295 262 V HA -0.252 3.865 4.120 -0.004 0.000 0.246 262 V C 3.075 179.083 176.094 -0.144 0.000 1.049 262 V CA 2.037 64.212 62.300 -0.209 0.000 1.024 262 V CB -1.258 30.441 31.823 -0.206 0.000 0.648 262 V HN 0.661 nan 8.190 nan 0.000 0.447 263 A N -0.133 122.610 122.820 -0.129 0.000 1.908 263 A HA -0.218 4.100 4.320 -0.004 0.000 0.218 263 A C 2.174 179.659 177.584 -0.166 0.000 1.181 263 A CA 2.107 54.069 52.037 -0.125 0.000 0.627 263 A CB -0.601 18.332 19.000 -0.111 0.000 0.818 263 A HN 0.512 nan 8.150 nan 0.000 0.445 264 I N -0.395 120.061 120.570 -0.189 0.000 2.163 264 I HA -0.286 3.881 4.170 -0.004 0.000 0.243 264 I C 2.405 178.428 176.117 -0.156 0.000 1.085 264 I CA 1.282 62.441 61.300 -0.235 0.000 1.347 264 I CB -0.282 37.610 38.000 -0.181 0.000 1.044 264 I HN 0.309 nan 8.210 nan 0.000 0.408 265 L N 0.126 121.277 121.223 -0.121 0.000 2.093 265 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 265 L C 2.532 179.331 176.870 -0.118 0.000 1.085 265 L CA 1.352 56.127 54.840 -0.108 0.000 0.755 265 L CB -0.484 41.498 42.059 -0.128 0.000 0.904 265 L HN 0.197 nan 8.230 nan 0.000 0.435 266 K N -0.119 120.211 120.400 -0.118 0.000 2.097 266 K HA -0.169 4.148 4.320 -0.004 0.000 0.205 266 K C 1.726 178.273 176.600 -0.089 0.000 1.050 266 K CA 1.184 57.411 56.287 -0.099 0.000 0.938 266 K CB -0.200 32.247 32.500 -0.088 0.000 0.718 266 K HN 0.132 nan 8.250 nan 0.000 0.442 267 N N 1.589 120.223 118.700 -0.109 0.000 2.585 267 N HA -0.087 4.650 4.740 -0.004 0.000 0.188 267 N C -0.246 175.226 175.510 -0.063 0.000 1.102 267 N CA 0.750 53.739 53.050 -0.102 0.000 0.920 267 N CB -0.187 38.194 38.487 -0.177 0.000 0.963 267 N HN 0.186 nan 8.380 nan 0.000 0.447 268 T N -2.194 112.327 114.554 -0.056 0.000 2.899 268 T HA 0.437 4.785 4.350 -0.004 0.000 0.295 268 T C 0.798 175.491 174.700 -0.013 0.000 1.033 268 T CA -0.507 61.580 62.100 -0.022 0.000 1.084 268 T CB 1.374 70.227 68.868 -0.026 0.000 0.979 268 T HN 0.193 nan 8.240 nan 0.000 0.532 269 S N 1.165 116.870 115.700 0.009 0.000 2.505 269 S HA 0.310 4.778 4.470 -0.004 0.000 0.273 269 S C 1.332 175.941 174.600 0.014 0.000 1.123 269 S CA -0.440 57.769 58.200 0.014 0.000 1.006 269 S CB 0.346 63.564 63.200 0.030 0.000 1.243 269 S HN 0.895 nan 8.310 nan 0.000 0.498 270 E N -0.310 119.910 120.200 0.034 0.000 2.072 270 E HA -0.015 4.333 4.350 -0.004 0.000 0.191 270 E C -0.320 176.310 176.600 0.049 0.000 0.985 270 E CA 0.796 57.229 56.400 0.054 0.000 0.801 270 E CB -0.017 29.732 29.700 0.081 0.000 0.750 270 E HN 0.422 nan 8.360 nan 0.000 0.452 271 V N 2.081 122.007 119.914 0.019 0.000 2.370 271 V HA 0.288 4.406 4.120 -0.004 0.000 0.279 271 V C -0.459 175.503 176.094 -0.220 0.000 1.029 271 V CA -0.653 61.564 62.300 -0.139 0.000 0.870 271 V CB 1.530 33.305 31.823 -0.079 0.000 0.984 271 V HN 0.002 nan 8.190 nan 0.000 0.451 272 V N 5.571 125.261 119.914 -0.374 0.000 2.531 272 V HA 0.452 4.570 4.120 -0.004 0.000 0.301 272 V C -1.172 174.693 176.094 -0.382 0.000 1.034 272 V CA -0.810 61.353 62.300 -0.229 0.000 0.865 272 V CB 1.781 33.549 31.823 -0.093 0.000 0.995 272 V HN 0.742 nan 8.190 nan 0.000 0.424 273 Y N 5.147 125.417 120.300 -0.049 0.000 2.353 273 Y HA 0.641 5.189 4.550 -0.003 0.000 0.340 273 Y C 0.049 175.937 175.900 -0.020 0.000 0.972 273 Y CA -0.534 57.535 58.100 -0.051 0.000 1.157 273 Y CB 1.217 39.652 38.460 -0.041 0.000 1.157 273 Y HN 0.431 nan 8.280 nan 0.000 0.495 274 L N 4.475 125.743 121.223 0.076 0.000 2.313 274 L HA 0.488 4.826 4.340 -0.004 0.000 0.283 274 L C -0.208 176.678 176.870 0.026 0.000 1.013 274 L CA -0.900 53.966 54.840 0.042 0.000 0.816 274 L CB 1.691 43.746 42.059 -0.007 0.000 1.236 274 L HN 0.479 nan 8.230 nan 0.000 0.419 275 K N 3.086 123.496 120.400 0.018 0.000 2.234 275 K HA 0.607 4.924 4.320 -0.004 0.000 0.277 275 K C -1.355 175.226 176.600 -0.032 0.000 1.038 275 K CA -0.438 55.847 56.287 -0.003 0.000 0.888 275 K CB 1.380 33.879 32.500 -0.002 0.000 1.091 275 K HN 0.382 nan 8.250 nan 0.000 0.467 276 V N 2.649 122.537 119.914 -0.042 0.000 2.656 276 V HA 0.472 4.589 4.120 -0.004 0.000 0.307 276 V C 0.146 176.209 176.094 -0.052 0.000 1.051 276 V CA -0.957 61.303 62.300 -0.066 0.000 0.893 276 V CB 1.947 33.721 31.823 -0.082 0.000 0.999 276 V HN 0.924 nan 8.190 nan 0.000 0.426 277 G N 3.014 111.777 108.800 -0.062 0.000 2.377 277 G HA2 0.503 4.461 3.960 -0.004 0.000 0.316 277 G HA3 0.503 4.461 3.960 -0.004 0.000 0.316 277 G C -0.498 174.389 174.900 -0.021 0.000 1.115 277 G CA -0.535 44.541 45.100 -0.040 0.000 0.952 277 G HN 0.613 nan 8.290 nan 0.000 0.441 278 K N 4.219 124.614 120.400 -0.008 0.000 2.248 278 K HA 0.280 4.598 4.320 -0.004 0.000 0.281 278 K C -2.275 174.337 176.600 0.020 0.000 1.054 278 K CA -1.592 54.699 56.287 0.007 0.000 0.903 278 K CB 2.055 34.556 32.500 0.001 0.000 1.077 278 K HN 0.345 nan 8.250 nan 0.000 0.474 279 P HA -0.052 nan 4.420 nan 0.000 0.267 279 P C -0.473 176.836 177.300 0.015 0.000 1.205 279 P CA 0.060 63.181 63.100 0.035 0.000 0.765 279 P CB 0.902 32.633 31.700 0.051 0.000 0.828 280 T N 1.770 116.323 114.554 -0.003 0.000 2.893 280 T HA 0.409 4.757 4.350 -0.004 0.000 0.293 280 T C -0.801 173.860 174.700 -0.065 0.000 1.027 280 T CA -0.288 61.801 62.100 -0.018 0.000 0.988 280 T CB 0.812 69.673 68.868 -0.011 0.000 1.043 280 T HN 0.179 nan 8.240 nan 0.000 0.461 281 T N 5.330 119.817 114.554 -0.111 0.000 2.795 281 T HA 0.510 4.858 4.350 -0.004 0.000 0.282 281 T C -0.106 174.321 174.700 -0.454 0.000 0.980 281 T CA -0.615 61.317 62.100 -0.279 0.000 1.012 281 T CB 0.317 68.994 68.868 -0.318 0.000 0.936 281 T HN 0.405 nan 8.240 nan 0.000 0.457 282 I N 4.154 124.475 120.570 -0.414 0.000 2.342 282 I HA 0.332 4.500 4.170 -0.004 0.000 0.291 282 I C -0.147 175.676 176.117 -0.490 0.000 1.010 282 I CA -0.663 60.439 61.300 -0.330 0.000 1.308 282 I CB 0.285 38.195 38.000 -0.150 0.000 1.400 282 I HN 0.648 nan 8.210 nan 0.000 0.488 283 Y N 0.000 120.302 120.300 0.003 0.000 2.660 283 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 283 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 283 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 283 Y HN 0.000 nan 8.280 nan 0.000 0.758