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_B DATA FIRST_RESID 185 DATA SEQUENCE HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FY 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 56.051 56.048 0.004 0.000 1.023 185 H CB 0.000 29.764 29.762 0.003 0.000 1.292 186 K N 1.488 121.914 120.400 0.043 0.000 2.469 186 K HA 0.777 5.096 4.320 -0.000 0.000 0.268 186 K C -0.822 175.782 176.600 0.007 0.000 1.027 186 K CA -1.151 55.156 56.287 0.034 0.000 0.893 186 K CB 2.681 35.203 32.500 0.037 0.000 1.460 186 K HN 0.226 nan 8.250 nan 0.000 0.449 187 I N -2.340 118.240 120.570 0.016 0.000 3.002 187 I HA 0.560 4.729 4.170 -0.000 0.000 0.310 187 I C -2.635 173.499 176.117 0.029 0.000 1.087 187 I CA -2.659 58.650 61.300 0.015 0.000 1.017 187 I CB 1.549 39.558 38.000 0.015 0.000 1.226 187 I HN 0.436 nan 8.210 nan 0.000 0.443 188 P HA 0.118 nan 4.420 nan 0.000 0.271 188 P C 0.803 178.149 177.300 0.077 0.000 1.218 188 P CA -0.558 62.572 63.100 0.049 0.000 0.780 188 P CB 1.066 32.796 31.700 0.051 0.000 0.901 189 V N -0.887 119.075 119.914 0.081 0.000 3.510 189 V HA 0.001 4.121 4.120 -0.000 0.000 0.270 189 V C 0.988 177.197 176.094 0.192 0.000 1.201 189 V CA 1.228 63.598 62.300 0.117 0.000 1.166 189 V CB -0.772 31.103 31.823 0.087 0.000 0.825 189 V HN 0.397 nan 8.190 nan 0.000 0.484 190 E N 0.912 121.207 120.200 0.158 0.000 2.498 190 E HA 0.438 4.787 4.350 -0.000 0.000 0.203 190 E C 1.111 177.910 176.600 0.331 0.000 1.013 190 E CA 0.588 57.088 56.400 0.167 0.000 0.927 190 E CB 1.034 30.759 29.700 0.042 0.000 1.012 190 E HN 0.747 nan 8.360 nan 0.000 0.482 191 A N 1.332 124.303 122.820 0.251 0.000 2.313 191 A HA 0.191 4.511 4.320 -0.000 0.000 0.261 191 A C 0.323 178.005 177.584 0.164 0.000 1.090 191 A CA -0.009 52.139 52.037 0.186 0.000 0.807 191 A CB 0.238 19.292 19.000 0.090 0.000 1.055 191 A HN 0.209 nan 8.150 nan 0.000 0.492 192 D N -1.989 118.446 120.400 0.059 0.000 3.041 192 D HA -0.152 4.488 4.640 -0.000 0.000 0.220 192 D C -0.744 175.436 176.300 -0.200 0.000 1.157 192 D CA 1.360 55.313 54.000 -0.077 0.000 0.876 192 D CB -1.575 39.141 40.800 -0.141 0.000 1.107 192 D HN 0.376 nan 8.370 nan 0.000 0.422 193 F N 0.244 120.143 119.950 -0.086 0.000 2.458 193 F HA 0.624 5.151 4.527 -0.000 0.000 0.330 193 F C 0.590 176.226 175.800 -0.272 0.000 1.082 193 F CA -0.704 57.168 58.000 -0.214 0.000 0.995 193 F CB 1.722 40.593 39.000 -0.215 0.000 1.170 193 F HN -0.125 nan 8.300 nan 0.000 0.478 194 L N 4.176 125.257 121.223 -0.237 0.000 2.482 194 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 194 L C -1.918 174.785 176.870 -0.278 0.000 0.967 194 L CA -0.587 54.165 54.840 -0.146 0.000 0.851 194 L CB 1.207 43.286 42.059 0.033 0.000 1.242 194 L HN 0.553 nan 8.230 nan 0.000 0.404 195 Y N 3.441 123.812 120.300 0.117 0.000 2.331 195 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 195 Y C 0.449 176.332 175.900 -0.028 0.000 0.992 195 Y CA -0.727 57.356 58.100 -0.029 0.000 1.121 195 Y CB 1.953 40.328 38.460 -0.142 0.000 1.184 195 Y HN 0.595 nan 8.280 nan 0.000 0.469 196 A N 4.169 127.037 122.820 0.081 0.000 2.511 196 A HA 0.531 4.851 4.320 -0.000 0.000 0.340 196 A C -1.379 176.214 177.584 0.016 0.000 1.396 196 A CA -0.571 51.576 52.037 0.183 0.000 0.887 196 A CB -0.564 18.668 19.000 0.387 0.000 1.145 196 A HN 0.715 nan 8.150 nan 0.000 0.497 197 Y N 1.096 121.385 120.300 -0.019 0.000 2.336 197 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 197 Y C 1.924 177.382 175.900 -0.737 0.000 1.211 197 Y CA 0.798 58.762 58.100 -0.227 0.000 1.346 197 Y CB 1.293 39.674 38.460 -0.131 0.000 1.271 197 Y HN 0.752 nan 8.280 nan 0.000 0.538 198 S N -0.782 114.482 115.700 -0.727 0.000 2.470 198 S HA 0.033 4.503 4.470 -0.000 0.000 0.225 198 S C 0.693 175.036 174.600 -0.429 0.000 1.006 198 S CA 0.780 58.280 58.200 -1.166 0.000 0.934 198 S CB 0.031 62.885 63.200 -0.576 0.000 0.778 198 S HN 0.672 nan 8.310 nan 0.000 0.517 199 T N 0.210 114.644 114.554 -0.201 0.000 2.841 199 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 199 T C -0.779 173.872 174.700 -0.083 0.000 1.166 199 T CA -0.237 61.809 62.100 -0.091 0.000 1.007 199 T CB 1.414 70.264 68.868 -0.030 0.000 1.253 199 T HN 0.469 nan 8.240 nan 0.000 0.511 200 A N 2.293 125.060 122.820 -0.088 0.000 2.346 200 A HA 0.665 4.985 4.320 -0.000 0.000 0.252 200 A C -2.432 175.160 177.584 0.013 0.000 1.089 200 A CA -1.062 50.925 52.037 -0.084 0.000 0.797 200 A CB -0.698 18.189 19.000 -0.189 0.000 1.047 200 A HN 0.640 nan 8.150 nan 0.000 0.494 201 P HA 0.262 nan 4.420 nan 0.000 0.267 201 P C 1.010 178.336 177.300 0.043 0.000 1.200 201 P CA 1.800 64.859 63.100 -0.070 0.000 0.772 201 P CB 0.574 32.209 31.700 -0.110 0.000 0.855 202 G N 0.248 108.991 108.800 -0.095 0.000 2.189 202 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 202 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 202 G C -0.179 174.517 174.900 -0.340 0.000 0.975 202 G CA 0.040 45.010 45.100 -0.218 0.000 0.644 202 G HN 0.446 nan 8.290 nan 0.000 0.537 203 Y N -0.813 119.387 120.300 -0.166 0.000 2.453 203 Y HA 0.685 5.234 4.550 -0.000 0.000 0.326 203 Y C 0.946 176.739 175.900 -0.179 0.000 1.186 203 Y CA -1.215 56.800 58.100 -0.141 0.000 1.200 203 Y CB 0.733 39.173 38.460 -0.034 0.000 1.247 203 Y HN 0.145 nan 8.280 nan 0.000 0.482 204 Y N 0.001 120.299 120.300 -0.003 0.000 2.281 204 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 204 Y C 0.552 176.251 175.900 -0.336 0.000 1.304 204 Y CA 0.248 58.192 58.100 -0.259 0.000 1.465 204 Y CB 1.042 39.207 38.460 -0.491 0.000 1.350 204 Y HN 0.403 nan 8.280 nan 0.000 0.575 205 S N 1.179 116.701 115.700 -0.297 0.000 2.557 205 S HA 0.424 4.894 4.470 -0.000 0.000 0.291 205 S C -1.667 172.558 174.600 -0.625 0.000 1.116 205 S CA -0.773 57.229 58.200 -0.330 0.000 0.992 205 S CB 0.344 63.441 63.200 -0.171 0.000 1.028 205 S HN 0.515 nan 8.310 nan 0.000 0.484 206 W N 3.108 124.093 121.300 -0.527 0.000 2.449 206 W HA 0.697 5.357 4.660 0.000 0.000 0.331 206 W C 0.588 176.575 176.519 -0.886 0.000 1.119 206 W CA -0.731 56.094 57.345 -0.868 0.000 1.240 206 W CB 0.774 29.242 29.460 -1.654 0.000 1.251 206 W HN 0.554 nan 8.180 nan 0.000 0.576 207 R N 2.516 122.821 120.500 -0.325 0.000 2.621 207 R HA 0.268 4.607 4.340 -0.000 0.000 0.284 207 R C -0.947 175.366 176.300 0.021 0.000 0.998 207 R CA -0.732 55.268 56.100 -0.166 0.000 0.895 207 R CB 1.356 31.602 30.300 -0.090 0.000 1.195 207 R HN 0.575 nan 8.270 nan 0.000 0.450 208 N N 1.424 120.210 118.700 0.144 0.000 2.473 208 N HA 0.088 4.828 4.740 -0.000 0.000 0.291 208 N C -0.013 175.574 175.510 0.130 0.000 1.083 208 N CA -0.050 53.129 53.050 0.214 0.000 0.951 208 N CB 1.919 40.599 38.487 0.322 0.000 1.164 208 N HN 0.606 nan 8.380 nan 0.000 0.480 209 S N 2.995 118.760 115.700 0.108 0.000 2.383 209 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 209 S C 1.418 176.060 174.600 0.070 0.000 1.030 209 S CA 1.573 59.818 58.200 0.074 0.000 1.002 209 S CB 0.047 63.286 63.200 0.064 0.000 0.829 209 S HN 0.781 nan 8.310 nan 0.000 0.467 210 K N 0.165 120.614 120.400 0.082 0.000 2.329 210 K HA 0.255 4.575 4.320 -0.000 0.000 0.198 210 K C 0.763 177.413 176.600 0.082 0.000 1.085 210 K CA 0.631 56.961 56.287 0.070 0.000 0.961 210 K CB -0.102 32.434 32.500 0.059 0.000 0.971 210 K HN -0.025 nan 8.250 nan 0.000 0.502 211 D N 1.019 121.488 120.400 0.115 0.000 2.249 211 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 211 D C 0.759 177.141 176.300 0.137 0.000 0.962 211 D CA 1.439 55.518 54.000 0.132 0.000 0.860 211 D CB 0.415 41.323 40.800 0.180 0.000 0.955 211 D HN 0.481 nan 8.370 nan 0.000 0.505 212 G N 0.076 108.961 108.800 0.141 0.000 2.612 212 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 212 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 212 G C -0.130 174.861 174.900 0.152 0.000 1.274 212 G CA -0.398 44.772 45.100 0.117 0.000 0.849 212 G HN 0.419 nan 8.290 nan 0.000 0.595 213 S N 0.170 115.928 115.700 0.097 0.000 2.558 213 S HA 0.141 4.611 4.470 -0.000 0.000 0.293 213 S C 1.384 176.078 174.600 0.157 0.000 1.292 213 S CA 0.913 59.153 58.200 0.068 0.000 1.063 213 S CB 0.414 63.648 63.200 0.056 0.000 0.831 213 S HN 0.951 nan 8.310 nan 0.000 0.499 214 W N 2.277 123.499 121.300 -0.130 0.000 2.321 214 W HA -0.125 4.535 4.660 -0.000 0.000 0.306 214 W C 1.975 178.347 176.519 -0.245 0.000 1.217 214 W CA 0.311 57.339 57.345 -0.528 0.000 1.257 214 W CB -1.718 27.206 29.460 -0.894 0.000 1.145 214 W HN 0.871 nan 8.180 nan 0.000 0.509 215 F N 1.175 121.150 119.950 0.042 0.000 2.026 215 F HA -0.233 4.294 4.527 -0.000 0.000 0.296 215 F C 2.192 178.027 175.800 0.059 0.000 1.133 215 F CA 1.578 59.608 58.000 0.051 0.000 1.188 215 F CB -0.970 38.063 39.000 0.055 0.000 0.968 215 F HN -0.331 nan 8.300 nan 0.000 0.476 216 I N 1.128 121.688 120.570 -0.017 0.000 2.163 216 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 216 I C 2.522 178.589 176.117 -0.082 0.000 1.085 216 I CA 1.995 63.210 61.300 -0.142 0.000 1.347 216 I CB -1.917 36.080 38.000 -0.004 0.000 1.044 216 I HN 0.457 nan 8.210 nan 0.000 0.408 217 Q N 0.766 120.578 119.800 0.021 0.000 2.224 217 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 217 Q C 2.009 178.051 176.000 0.069 0.000 0.970 217 Q CA 2.063 57.905 55.803 0.065 0.000 0.865 217 Q CB -0.064 28.760 28.738 0.144 0.000 0.922 217 Q HN 0.402 nan 8.270 nan 0.000 0.445 218 S N 1.042 116.776 115.700 0.056 0.000 2.362 218 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 218 S C 1.768 176.372 174.600 0.008 0.000 1.032 218 S CA 0.775 59.030 58.200 0.092 0.000 0.973 218 S CB -0.320 62.968 63.200 0.147 0.000 0.849 218 S HN 0.390 nan 8.310 nan 0.000 0.465 219 L N 2.045 123.181 121.223 -0.145 0.000 2.013 219 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 219 L C 2.187 179.017 176.870 -0.066 0.000 1.073 219 L CA 1.673 56.402 54.840 -0.185 0.000 0.753 219 L CB -1.109 40.660 42.059 -0.482 0.000 0.890 219 L HN 0.341 nan 8.230 nan 0.000 0.432 220 C N -0.510 118.750 119.300 -0.067 0.000 2.440 220 C HA -0.045 4.414 4.460 -0.000 0.000 0.278 220 C C 2.988 177.976 174.990 -0.003 0.000 1.295 220 C CA 0.584 59.581 59.018 -0.035 0.000 1.738 220 C CB -1.685 26.036 27.740 -0.031 0.000 1.987 220 C HN 0.736 nan 8.230 nan 0.000 0.492 221 A N 0.076 122.907 122.820 0.019 0.000 1.898 221 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 221 A C 2.178 179.790 177.584 0.048 0.000 1.181 221 A CA 1.537 53.592 52.037 0.030 0.000 0.620 221 A CB -0.428 18.604 19.000 0.054 0.000 0.819 221 A HN 0.466 nan 8.150 nan 0.000 0.442 222 M N -0.434 119.227 119.600 0.102 0.000 2.175 222 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 222 M C 2.138 178.565 176.300 0.211 0.000 1.063 222 M CA 1.127 56.556 55.300 0.213 0.000 1.119 222 M CB -1.319 31.419 32.600 0.230 0.000 1.377 222 M HN 0.383 nan 8.290 nan 0.000 0.415 223 L N -0.161 121.143 121.223 0.134 0.000 2.046 223 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 223 L C 2.583 179.486 176.870 0.055 0.000 1.077 223 L CA 1.249 56.157 54.840 0.115 0.000 0.747 223 L CB -0.676 41.391 42.059 0.014 0.000 0.896 223 L HN 0.324 nan 8.230 nan 0.000 0.432 224 K N 0.061 120.464 120.400 0.004 0.000 2.209 224 K HA -0.241 4.079 4.320 -0.000 0.000 0.204 224 K C 2.061 178.619 176.600 -0.070 0.000 1.048 224 K CA 1.446 57.714 56.287 -0.031 0.000 0.940 224 K CB 0.116 32.594 32.500 -0.037 0.000 0.729 224 K HN 0.338 nan 8.250 nan 0.000 0.451 225 Q N -1.248 118.476 119.800 -0.126 0.000 2.391 225 Q HA -0.028 4.312 4.340 -0.000 0.000 0.211 225 Q C 0.357 176.070 176.000 -0.479 0.000 0.908 225 Q CA 0.446 56.031 55.803 -0.362 0.000 0.920 225 Q CB 0.444 28.843 28.738 -0.565 0.000 1.056 225 Q HN 0.337 nan 8.270 nan 0.000 0.523 226 Y N -1.900 118.457 120.300 0.096 0.000 2.471 226 Y HA 0.441 4.991 4.550 -0.000 0.000 0.249 226 Y C 1.421 177.447 175.900 0.209 0.000 1.116 226 Y CA 0.085 58.267 58.100 0.136 0.000 1.240 226 Y CB 0.521 39.068 38.460 0.145 0.000 1.251 226 Y HN 0.143 nan 8.280 nan 0.000 0.527 227 A N 0.593 123.615 122.820 0.337 0.000 2.277 227 A HA -0.100 4.220 4.320 -0.000 0.000 0.208 227 A C 1.219 179.044 177.584 0.401 0.000 1.202 227 A CA 1.683 53.977 52.037 0.428 0.000 0.762 227 A CB -0.669 18.508 19.000 0.296 0.000 0.770 227 A HN 0.507 nan 8.150 nan 0.000 0.487 228 D N -1.449 119.073 120.400 0.204 0.000 2.503 228 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 228 D C 0.702 176.899 176.300 -0.173 0.000 1.183 228 D CA 0.378 54.297 54.000 -0.134 0.000 0.827 228 D CB -0.115 40.596 40.800 -0.149 0.000 1.034 228 D HN 0.607 nan 8.370 nan 0.000 0.510 229 K N -0.260 120.261 120.400 0.203 0.000 2.596 229 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 229 K C 0.096 176.932 176.600 0.393 0.000 1.638 229 K CA -0.297 56.141 56.287 0.251 0.000 1.022 229 K CB 0.919 33.521 32.500 0.170 0.000 1.382 229 K HN -0.022 nan 8.250 nan 0.000 0.622 230 L N 1.906 123.410 121.223 0.468 0.000 2.341 230 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 230 L C -0.111 176.985 176.870 0.377 0.000 1.009 230 L CA -1.010 54.077 54.840 0.411 0.000 0.819 230 L CB 2.154 44.379 42.059 0.277 0.000 1.323 230 L HN 0.081 nan 8.230 nan 0.000 0.425 231 E N 0.778 121.077 120.200 0.165 0.000 2.366 231 E HA -0.024 4.326 4.350 -0.000 0.000 0.266 231 E C 0.432 176.961 176.600 -0.119 0.000 1.051 231 E CA -0.096 56.075 56.400 -0.382 0.000 0.884 231 E CB 0.924 30.251 29.700 -0.621 0.000 1.006 231 E HN 0.438 nan 8.360 nan 0.000 0.417 232 F N 4.173 123.903 119.950 -0.367 0.000 2.087 232 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 232 F C 1.975 177.741 175.800 -0.057 0.000 1.100 232 F CA 1.652 59.567 58.000 -0.141 0.000 1.226 232 F CB -0.123 38.741 39.000 -0.228 0.000 0.983 232 F HN 0.491 nan 8.300 nan 0.000 0.479 233 M N -0.723 118.742 119.600 -0.224 0.000 2.108 233 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 233 M C 2.309 178.552 176.300 -0.094 0.000 1.066 233 M CA 1.833 56.991 55.300 -0.237 0.000 1.107 233 M CB -1.800 30.685 32.600 -0.191 0.000 1.356 233 M HN 0.360 nan 8.290 nan 0.000 0.406 234 H N -0.621 118.380 119.070 -0.115 0.000 2.423 234 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 234 H C 2.181 177.449 175.328 -0.100 0.000 1.075 234 H CA 0.847 56.841 56.048 -0.089 0.000 1.342 234 H CB 0.166 29.894 29.762 -0.056 0.000 1.395 234 H HN 0.309 nan 8.280 nan 0.000 0.530 235 I N 0.540 121.145 120.570 0.059 0.000 2.252 235 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 235 I C 1.961 178.068 176.117 -0.016 0.000 1.102 235 I CA 0.957 62.294 61.300 0.060 0.000 1.385 235 I CB -0.092 38.044 38.000 0.227 0.000 1.064 235 I HN 0.225 nan 8.210 nan 0.000 0.414 236 L N 0.067 121.191 121.223 -0.164 0.000 2.275 236 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 236 L C 2.462 179.318 176.870 -0.023 0.000 1.119 236 L CA 1.071 55.827 54.840 -0.140 0.000 0.790 236 L CB -0.679 41.193 42.059 -0.312 0.000 0.919 236 L HN 0.261 nan 8.230 nan 0.000 0.443 237 T N -1.072 113.468 114.554 -0.022 0.000 2.857 237 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 237 T C 2.043 176.749 174.700 0.010 0.000 1.048 237 T CA 0.718 62.820 62.100 0.004 0.000 1.139 237 T CB -0.017 68.853 68.868 0.002 0.000 0.874 237 T HN 0.224 nan 8.240 nan 0.000 0.455 238 R N 0.875 121.371 120.500 -0.007 0.000 2.081 238 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 238 R C 2.474 178.818 176.300 0.074 0.000 1.131 238 R CA 0.847 56.951 56.100 0.007 0.000 0.960 238 R CB -1.270 29.017 30.300 -0.022 0.000 0.856 238 R HN 0.313 nan 8.270 nan 0.000 0.436 239 V N 2.162 122.128 119.914 0.087 0.000 2.407 239 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 239 V C 1.808 178.002 176.094 0.167 0.000 1.055 239 V CA 1.840 64.218 62.300 0.130 0.000 1.049 239 V CB -0.629 31.264 31.823 0.117 0.000 0.662 239 V HN 0.276 nan 8.190 nan 0.000 0.455 240 N N 0.114 118.895 118.700 0.135 0.000 2.084 240 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 240 N C 1.959 177.538 175.510 0.115 0.000 1.030 240 N CA 1.491 54.619 53.050 0.130 0.000 0.849 240 N CB -0.384 38.154 38.487 0.085 0.000 1.012 240 N HN 0.409 nan 8.380 nan 0.000 0.423 241 R N 0.975 121.526 120.500 0.086 0.000 2.081 241 R HA -0.052 4.287 4.340 -0.000 0.000 0.235 241 R C 2.016 178.374 176.300 0.097 0.000 1.131 241 R CA 1.380 57.522 56.100 0.070 0.000 0.960 241 R CB -0.028 30.295 30.300 0.040 0.000 0.856 241 R HN 0.125 nan 8.270 nan 0.000 0.436 242 K N -0.253 120.225 120.400 0.130 0.000 2.026 242 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 242 K C 1.839 178.612 176.600 0.288 0.000 1.048 242 K CA 1.631 58.022 56.287 0.173 0.000 0.929 242 K CB 0.016 32.635 32.500 0.198 0.000 0.713 242 K HN 0.051 nan 8.250 nan 0.000 0.439 243 V N 1.052 121.143 119.914 0.295 0.000 2.358 243 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 243 V C 2.357 178.619 176.094 0.279 0.000 1.047 243 V CA 1.997 64.493 62.300 0.327 0.000 1.035 243 V CB -0.554 31.427 31.823 0.263 0.000 0.658 243 V HN 0.503 nan 8.190 nan 0.000 0.452 244 A N 0.541 123.472 122.820 0.184 0.000 1.897 244 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 244 A C 2.482 180.113 177.584 0.078 0.000 1.181 244 A CA 2.369 54.480 52.037 0.124 0.000 0.620 244 A CB -0.770 18.280 19.000 0.082 0.000 0.821 244 A HN 0.624 nan 8.150 nan 0.000 0.443 245 T N -2.214 112.377 114.554 0.060 0.000 2.901 245 T HA 0.020 4.370 4.350 -0.000 0.000 0.252 245 T C 1.369 176.026 174.700 -0.071 0.000 1.035 245 T CA 1.159 63.258 62.100 -0.001 0.000 1.142 245 T CB -0.354 68.510 68.868 -0.007 0.000 0.869 245 T HN 0.546 nan 8.240 nan 0.000 0.442 246 E N 0.150 120.286 120.200 -0.106 0.000 2.489 246 E HA 0.249 4.599 4.350 -0.000 0.000 0.193 246 E C -0.805 175.359 176.600 -0.727 0.000 1.057 246 E CA -0.059 56.120 56.400 -0.369 0.000 0.866 246 E CB 0.040 29.472 29.700 -0.447 0.000 0.916 246 E HN 0.504 nan 8.360 nan 0.000 0.500 247 F N 0.682 120.390 119.950 -0.402 0.000 2.551 247 F HA 0.411 4.938 4.527 -0.000 0.000 0.316 247 F C -0.040 175.358 175.800 -0.670 0.000 1.089 247 F CA -0.917 56.601 58.000 -0.803 0.000 0.915 247 F CB 2.134 40.253 39.000 -1.468 0.000 1.186 247 F HN -0.254 nan 8.300 nan 0.000 0.456 248 E N 1.144 121.061 120.200 -0.471 0.000 2.347 248 E HA 0.357 4.706 4.350 -0.000 0.000 0.285 248 E C -1.212 175.356 176.600 -0.054 0.000 0.925 248 E CA -0.590 55.690 56.400 -0.201 0.000 0.779 248 E CB 1.696 31.306 29.700 -0.150 0.000 1.233 248 E HN 0.651 nan 8.360 nan 0.000 0.414 249 S N 3.084 118.761 115.700 -0.039 0.000 2.589 249 S HA 0.430 4.900 4.470 -0.000 0.000 0.265 249 S C -0.378 174.189 174.600 -0.056 0.000 1.342 249 S CA -0.436 57.682 58.200 -0.137 0.000 1.005 249 S CB 0.554 63.169 63.200 -0.977 0.000 0.909 249 S HN 0.433 nan 8.310 nan 0.000 0.555 250 F N 1.034 120.948 119.950 -0.060 0.000 2.573 250 F HA 0.608 5.135 4.527 -0.000 0.000 0.316 250 F C -0.442 175.386 175.800 0.048 0.000 1.148 250 F CA -0.042 58.023 58.000 0.109 0.000 0.940 250 F CB 1.837 40.872 39.000 0.058 0.000 1.214 250 F HN 0.917 nan 8.300 nan 0.000 0.448 251 S N 4.600 120.020 115.700 -0.466 0.000 2.550 251 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 251 S C -0.272 174.010 174.600 -0.531 0.000 1.145 251 S CA -0.545 57.413 58.200 -0.403 0.000 0.852 251 S CB 0.745 63.934 63.200 -0.018 0.000 1.119 251 S HN 0.455 nan 8.310 nan 0.000 0.465 252 F N 1.388 121.248 119.950 -0.150 0.000 2.558 252 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 252 F C 1.302 177.056 175.800 -0.077 0.000 1.119 252 F CA 0.071 57.986 58.000 -0.141 0.000 1.451 252 F CB -0.038 38.940 39.000 -0.036 0.000 1.091 252 F HN 0.535 nan 8.300 nan 0.000 0.563 253 D N 0.333 120.815 120.400 0.137 0.000 2.359 253 D HA 0.344 4.984 4.640 -0.000 0.000 0.230 253 D C 1.264 177.662 176.300 0.163 0.000 1.118 253 D CA 0.192 54.302 54.000 0.182 0.000 0.844 253 D CB 1.512 42.491 40.800 0.298 0.000 1.059 253 D HN 0.095 nan 8.370 nan 0.000 0.493 254 A N 3.501 126.377 122.820 0.092 0.000 1.915 254 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 254 A C 2.088 179.721 177.584 0.081 0.000 1.198 254 A CA 2.317 54.403 52.037 0.081 0.000 0.647 254 A CB -0.911 18.116 19.000 0.045 0.000 0.825 254 A HN 0.665 nan 8.150 nan 0.000 0.456 255 T N -0.836 113.732 114.554 0.024 0.000 2.714 255 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 255 T C 0.904 175.404 174.700 -0.334 0.000 1.036 255 T CA 1.956 63.942 62.100 -0.190 0.000 1.148 255 T CB -0.455 68.215 68.868 -0.331 0.000 0.856 255 T HN 0.500 nan 8.240 nan 0.000 0.462 256 F N -0.623 119.391 119.950 0.107 0.000 2.654 256 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 256 F C 0.600 176.398 175.800 -0.004 0.000 1.099 256 F CA -0.989 57.108 58.000 0.161 0.000 1.270 256 F CB -0.117 39.022 39.000 0.230 0.000 1.024 256 F HN 0.130 nan 8.300 nan 0.000 0.548 257 H N 0.619 119.694 119.070 0.007 0.000 2.473 257 H HA 0.605 5.161 4.556 -0.000 0.000 0.327 257 H C 0.625 175.884 175.328 -0.114 0.000 1.105 257 H CA -0.437 55.533 56.048 -0.128 0.000 1.280 257 H CB 1.310 30.965 29.762 -0.179 0.000 1.450 257 H HN 0.190 nan 8.280 nan 0.000 0.492 258 A N 3.259 125.506 122.820 -0.955 0.000 2.846 258 A HA -0.164 4.156 4.320 -0.000 0.000 0.287 258 A C -0.298 177.118 177.584 -0.280 0.000 1.469 258 A CA 0.656 52.321 52.037 -0.620 0.000 0.757 258 A CB -2.056 16.615 19.000 -0.548 0.000 1.033 258 A HN 0.517 nan 8.150 nan 0.000 0.516 259 K N 0.219 120.445 120.400 -0.289 0.000 2.118 259 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 259 K C 0.329 176.903 176.600 -0.042 0.000 0.961 259 K CA -0.436 55.777 56.287 -0.124 0.000 0.876 259 K CB 1.074 33.541 32.500 -0.055 0.000 1.077 259 K HN 0.416 nan 8.250 nan 0.000 0.440 260 K N 1.157 121.638 120.400 0.134 0.000 2.280 260 K HA 0.405 4.725 4.320 -0.000 0.000 0.234 260 K C -0.590 176.229 176.600 0.364 0.000 1.028 260 K CA -0.753 55.660 56.287 0.210 0.000 0.882 260 K CB 1.802 34.369 32.500 0.113 0.000 1.194 260 K HN 0.579 nan 8.250 nan 0.000 0.458 261 Q N 0.746 120.773 119.800 0.378 0.000 2.377 261 Q HA 0.530 4.870 4.340 -0.000 0.000 0.279 261 Q C -1.851 174.267 176.000 0.196 0.000 1.049 261 Q CA -0.780 55.228 55.803 0.342 0.000 0.825 261 Q CB 1.990 31.067 28.738 0.566 0.000 1.401 261 Q HN 0.477 nan 8.270 nan 0.000 0.404 262 I N 4.019 124.632 120.570 0.072 0.000 2.499 262 I HA 0.544 4.714 4.170 -0.000 0.000 0.288 262 I C -2.793 173.328 176.117 0.006 0.000 1.048 262 I CA -2.281 59.041 61.300 0.036 0.000 1.062 262 I CB 2.162 40.144 38.000 -0.030 0.000 1.238 262 I HN 0.508 nan 8.210 nan 0.000 0.426 263 P HA 0.226 nan 4.420 nan 0.000 0.274 263 P C -1.321 175.978 177.300 -0.002 0.000 1.237 263 P CA -0.419 62.664 63.100 -0.029 0.000 0.793 263 P CB 0.605 32.358 31.700 0.090 0.000 0.977 264 C N 4.597 123.897 119.300 0.000 0.000 2.321 264 C HA 0.520 4.980 4.460 -0.000 0.000 0.323 264 C C -0.272 174.817 174.990 0.165 0.000 1.191 264 C CA -0.681 58.373 59.018 0.060 0.000 1.455 264 C CB -1.788 25.955 27.740 0.005 0.000 2.083 264 C HN 0.425 nan 8.230 nan 0.000 0.442 265 I N 6.239 126.886 120.570 0.128 0.000 2.352 265 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 265 I C -0.203 176.016 176.117 0.170 0.000 1.036 265 I CA 0.002 61.387 61.300 0.143 0.000 1.336 265 I CB 1.139 39.178 38.000 0.065 0.000 1.407 265 I HN 0.293 nan 8.210 nan 0.000 0.497 266 V N 5.428 125.496 119.914 0.256 0.000 2.325 266 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 266 V C -0.012 176.253 176.094 0.284 0.000 1.016 266 V CA -0.333 62.141 62.300 0.289 0.000 0.818 266 V CB 1.238 33.319 31.823 0.431 0.000 1.019 266 V HN 0.780 nan 8.190 nan 0.000 0.434 267 S N 4.785 120.591 115.700 0.176 0.000 2.456 267 S HA 0.658 5.128 4.470 -0.000 0.000 0.316 267 S C 0.105 174.779 174.600 0.124 0.000 1.089 267 S CA -0.546 57.732 58.200 0.131 0.000 1.101 267 S CB 1.142 64.384 63.200 0.071 0.000 0.995 267 S HN 0.654 nan 8.310 nan 0.000 0.468 268 M N 5.213 124.894 119.600 0.136 0.000 2.576 268 M HA 0.410 4.890 4.480 -0.000 0.000 0.322 268 M C -0.491 175.860 176.300 0.085 0.000 1.184 268 M CA 0.088 55.467 55.300 0.131 0.000 0.967 268 M CB 0.223 32.944 32.600 0.203 0.000 1.372 268 M HN 0.505 nan 8.290 nan 0.000 0.509 269 L N -0.589 120.663 121.223 0.047 0.000 2.475 269 L HA 0.324 4.664 4.340 -0.000 0.000 0.253 269 L C 1.369 178.238 176.870 -0.001 0.000 1.198 269 L CA -0.000 54.843 54.840 0.006 0.000 0.814 269 L CB 0.588 42.636 42.059 -0.017 0.000 1.134 269 L HN 0.342 nan 8.230 nan 0.000 0.478 270 T N -3.578 110.965 114.554 -0.020 0.000 3.058 270 T HA 0.318 4.668 4.350 -0.000 0.000 0.278 270 T C 0.297 174.978 174.700 -0.031 0.000 0.974 270 T CA -0.313 61.776 62.100 -0.018 0.000 0.893 270 T CB 0.368 69.228 68.868 -0.013 0.000 1.138 270 T HN 0.498 nan 8.240 nan 0.000 0.529 271 K N 0.481 120.852 120.400 -0.048 0.000 2.469 271 K HA 0.540 4.860 4.320 -0.000 0.000 0.268 271 K C -1.143 175.402 176.600 -0.092 0.000 1.027 271 K CA -0.914 55.339 56.287 -0.057 0.000 0.893 271 K CB 2.122 34.589 32.500 -0.055 0.000 1.460 271 K HN 0.119 nan 8.250 nan 0.000 0.449 272 E N 1.032 121.169 120.200 -0.104 0.000 2.313 272 E HA 0.270 4.620 4.350 -0.000 0.000 0.272 272 E C -0.956 175.464 176.600 -0.300 0.000 1.038 272 E CA -0.440 55.834 56.400 -0.210 0.000 0.863 272 E CB 1.159 30.761 29.700 -0.163 0.000 1.060 272 E HN 0.186 nan 8.360 nan 0.000 0.402 273 L N 3.724 124.659 121.223 -0.480 0.000 2.313 273 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 273 L C -1.611 174.734 176.870 -0.874 0.000 1.013 273 L CA -0.702 53.812 54.840 -0.544 0.000 0.816 273 L CB 0.513 42.307 42.059 -0.441 0.000 1.236 273 L HN 0.591 nan 8.230 nan 0.000 0.419 274 Y N 3.426 123.410 120.300 -0.527 0.000 2.406 274 Y HA 0.313 4.863 4.550 -0.000 0.000 0.340 274 Y C -0.270 175.257 175.900 -0.621 0.000 0.975 274 Y CA -0.554 57.192 58.100 -0.589 0.000 1.056 274 Y CB 1.619 39.652 38.460 -0.711 0.000 1.210 274 Y HN 0.365 nan 8.280 nan 0.000 0.448 275 F N 4.944 124.923 119.950 0.049 0.000 2.833 275 F HA 0.261 4.788 4.527 -0.000 0.000 0.327 275 F C -0.532 175.422 175.800 0.257 0.000 1.184 275 F CA -0.876 57.183 58.000 0.097 0.000 1.328 275 F CB -1.132 37.938 39.000 0.117 0.000 1.440 275 F HN 0.455 nan 8.300 nan 0.000 0.569 276 Y N 0.000 120.402 120.300 0.171 0.000 2.660 276 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 276 Y CA 0.000 58.165 58.100 0.108 0.000 1.940 276 Y CB 0.000 38.526 38.460 0.110 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758