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 3i38_1_E DATA FIRST_RESID 201 DATA SEQUENCE PLFDIVGHNL EIVLPLAPWE AALGAKVTVP TLKESILLTV PPGSQAGQRL DATA SEQUENCE RIKGKGLVXX XXTGDLFAVI KIVXPTKPDE KARELWQQLA AAEASFDPRK DATA SEQUENCE TW 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.043 177.300 -0.429 0.000 1.155 201 P CA 0.000 62.946 63.100 -0.257 0.000 0.800 201 P CB 0.000 31.702 31.700 0.004 0.000 0.726 202 L N 3.244 124.107 121.223 -0.600 0.000 2.356 202 L HA 0.740 5.081 4.340 0.003 0.000 0.277 202 L C -1.120 175.405 176.870 -0.574 0.000 0.996 202 L CA -0.499 54.100 54.840 -0.402 0.000 0.822 202 L CB 1.118 43.071 42.059 -0.176 0.000 1.256 202 L HN 0.159 nan 8.230 nan 0.000 0.413 203 F N 1.593 121.554 119.950 0.018 0.000 2.618 203 F HA 0.492 5.021 4.527 0.002 0.000 0.332 203 F C -0.321 175.491 175.800 0.020 0.000 1.061 203 F CA -0.842 57.172 58.000 0.024 0.000 0.974 203 F CB 1.438 40.456 39.000 0.029 0.000 1.310 203 F HN 0.320 nan 8.300 nan 0.000 0.491 204 D N 0.745 121.292 120.400 0.246 0.000 2.256 204 D HA 0.450 5.092 4.640 0.003 0.000 0.246 204 D C -1.207 175.172 176.300 0.132 0.000 1.042 204 D CA -0.328 53.754 54.000 0.136 0.000 0.841 204 D CB 1.125 41.977 40.800 0.086 0.000 1.223 204 D HN 0.242 nan 8.370 nan 0.000 0.470 205 I N 4.394 125.012 120.570 0.080 0.000 2.330 205 I HA 0.248 4.420 4.170 0.003 0.000 0.286 205 I C -0.494 175.637 176.117 0.024 0.000 1.025 205 I CA -0.813 60.517 61.300 0.050 0.000 1.197 205 I CB 0.940 38.958 38.000 0.029 0.000 1.358 205 I HN 0.199 nan 8.210 nan 0.000 0.467 206 V N 6.232 126.161 119.914 0.024 0.000 2.284 206 V HA 0.686 4.807 4.120 0.003 0.000 0.274 206 V C 0.888 176.970 176.094 -0.019 0.000 1.023 206 V CA 0.057 62.353 62.300 -0.007 0.000 0.808 206 V CB 0.583 32.394 31.823 -0.020 0.000 1.035 206 V HN 1.108 nan 8.190 nan 0.000 0.445 207 G N 4.142 112.901 108.800 -0.068 0.000 2.550 207 G HA2 -0.291 3.670 3.960 0.003 0.000 0.277 207 G HA3 -0.291 3.670 3.960 0.003 0.000 0.277 207 G C 0.648 175.453 174.900 -0.158 0.000 1.190 207 G CA 0.577 45.577 45.100 -0.167 0.000 0.971 207 G HN 0.654 nan 8.290 nan 0.000 0.559 208 H N 1.712 120.797 119.070 0.024 0.000 2.502 208 H HA 0.073 4.630 4.556 0.002 0.000 0.283 208 H C 1.369 176.714 175.328 0.029 0.000 1.015 208 H CA 1.007 57.066 56.048 0.018 0.000 1.298 208 H CB -0.222 29.550 29.762 0.016 0.000 1.411 208 H HN 0.311 nan 8.280 nan 0.000 0.556 209 N N 1.311 120.111 118.700 0.166 0.000 2.482 209 N HA 0.141 4.882 4.740 0.003 0.000 0.260 209 N C -0.064 175.527 175.510 0.135 0.000 1.236 209 N CA 0.013 53.170 53.050 0.179 0.000 0.938 209 N CB 1.351 40.005 38.487 0.277 0.000 1.128 209 N HN 0.105 nan 8.380 nan 0.000 0.448 210 L N 1.191 122.507 121.223 0.156 0.000 2.341 210 L HA 0.407 4.749 4.340 0.003 0.000 0.278 210 L C 0.192 177.225 176.870 0.271 0.000 1.005 210 L CA -0.516 54.412 54.840 0.147 0.000 0.818 210 L CB 1.494 43.553 42.059 0.001 0.000 1.259 210 L HN 0.315 nan 8.230 nan 0.000 0.418 211 E N 3.851 124.208 120.200 0.262 0.000 2.199 211 E HA 0.591 4.943 4.350 0.003 0.000 0.269 211 E C -1.167 175.570 176.600 0.229 0.000 0.899 211 E CA -0.582 55.964 56.400 0.243 0.000 0.772 211 E CB 3.377 33.153 29.700 0.126 0.000 1.155 211 E HN 0.409 nan 8.360 nan 0.000 0.408 212 I N 2.516 123.197 120.570 0.184 0.000 2.582 212 I HA 0.248 4.420 4.170 0.003 0.000 0.292 212 I C -0.679 175.454 176.117 0.027 0.000 1.066 212 I CA -1.275 60.068 61.300 0.072 0.000 1.053 212 I CB 1.595 39.627 38.000 0.054 0.000 1.241 212 I HN 0.361 nan 8.210 nan 0.000 0.421 213 V N 5.811 125.710 119.914 -0.025 0.000 2.485 213 V HA 0.205 4.326 4.120 0.003 0.000 0.287 213 V C -0.363 175.713 176.094 -0.030 0.000 1.022 213 V CA -0.332 61.953 62.300 -0.025 0.000 1.067 213 V CB 0.815 32.613 31.823 -0.042 0.000 0.967 213 V HN 0.562 nan 8.190 nan 0.000 0.479 214 L N 8.519 129.734 121.223 -0.014 0.000 2.321 214 L HA 0.664 5.005 4.340 0.003 0.000 0.272 214 L C -2.485 174.364 176.870 -0.034 0.000 1.050 214 L CA -2.400 52.429 54.840 -0.019 0.000 0.893 214 L CB 0.751 42.809 42.059 -0.002 0.000 1.272 214 L HN 0.493 nan 8.230 nan 0.000 0.435 215 P HA 0.292 nan 4.420 nan 0.000 0.271 215 P C -1.061 176.192 177.300 -0.078 0.000 1.220 215 P CA 0.170 63.234 63.100 -0.059 0.000 0.768 215 P CB 0.768 32.435 31.700 -0.056 0.000 0.848 216 L N 1.793 122.950 121.223 -0.109 0.000 2.388 216 L HA 0.708 5.050 4.340 0.003 0.000 0.264 216 L C 0.212 176.923 176.870 -0.266 0.000 0.998 216 L CA -1.297 53.447 54.840 -0.161 0.000 0.817 216 L CB 2.212 44.193 42.059 -0.131 0.000 1.338 216 L HN 0.287 nan 8.230 nan 0.000 0.414 217 A N 2.772 125.318 122.820 -0.456 0.000 2.322 217 A HA 0.527 4.848 4.320 0.003 0.000 0.269 217 A C -1.793 175.326 177.584 -0.775 0.000 1.094 217 A CA -1.233 50.291 52.037 -0.854 0.000 0.807 217 A CB 0.146 18.160 19.000 -1.644 0.000 1.047 217 A HN 0.585 nan 8.150 nan 0.000 0.487 218 P HA -0.193 nan 4.420 nan 0.000 0.216 218 P C 1.167 178.401 177.300 -0.110 0.000 1.150 218 P CA 2.167 65.146 63.100 -0.200 0.000 0.843 218 P CB -0.221 31.547 31.700 0.112 0.000 0.787 219 W N 0.820 122.142 121.300 0.036 0.000 2.374 219 W HA -0.043 4.619 4.660 0.003 0.000 0.288 219 W C 1.724 178.237 176.519 -0.010 0.000 1.218 219 W CA 0.778 58.118 57.345 -0.009 0.000 1.245 219 W CB -1.760 27.676 29.460 -0.041 0.000 1.126 219 W HN 0.014 nan 8.180 nan 0.000 0.545 220 E N 0.996 121.151 120.200 -0.076 0.000 2.047 220 E HA -0.128 4.224 4.350 0.003 0.000 0.191 220 E C 2.548 179.133 176.600 -0.026 0.000 0.987 220 E CA 1.363 57.751 56.400 -0.020 0.000 0.799 220 E CB -0.485 29.151 29.700 -0.106 0.000 0.752 220 E HN 0.336 nan 8.360 nan 0.000 0.449 221 A N 1.451 124.230 122.820 -0.069 0.000 1.933 221 A HA -0.084 4.237 4.320 0.003 0.000 0.218 221 A C 2.338 179.907 177.584 -0.024 0.000 1.175 221 A CA 1.616 53.625 52.037 -0.048 0.000 0.628 221 A CB -0.534 18.427 19.000 -0.065 0.000 0.814 221 A HN 0.285 nan 8.150 nan 0.000 0.444 222 A N -0.220 122.596 122.820 -0.007 0.000 1.855 222 A HA 0.054 4.376 4.320 0.003 0.000 0.215 222 A C 2.011 179.603 177.584 0.013 0.000 1.191 222 A CA 1.396 53.434 52.037 0.002 0.000 0.613 222 A CB -0.566 18.453 19.000 0.031 0.000 0.829 222 A HN 0.445 nan 8.150 nan 0.000 0.442 223 L N -0.674 120.573 121.223 0.040 0.000 2.554 223 L HA 0.239 4.580 4.340 0.003 0.000 0.226 223 L C 1.186 178.070 176.870 0.024 0.000 1.137 223 L CA 0.277 55.139 54.840 0.037 0.000 0.863 223 L CB -0.996 41.101 42.059 0.064 0.000 0.985 223 L HN 0.624 nan 8.230 nan 0.000 0.451 224 G N 0.352 109.162 108.800 0.017 0.000 2.778 224 G HA2 0.107 4.068 3.960 0.003 0.000 0.686 224 G HA3 0.107 4.068 3.960 0.003 0.000 0.686 224 G C -0.629 174.282 174.900 0.018 0.000 1.309 224 G CA -0.407 44.699 45.100 0.009 0.000 0.904 224 G HN 0.566 nan 8.290 nan 0.000 0.593 225 A N 1.777 124.604 122.820 0.012 0.000 2.610 225 A HA 0.872 5.193 4.320 0.003 0.000 0.291 225 A C -0.468 177.122 177.584 0.011 0.000 1.086 225 A CA -0.600 51.448 52.037 0.018 0.000 0.677 225 A CB 1.410 20.425 19.000 0.025 0.000 1.278 225 A HN 0.948 nan 8.150 nan 0.000 0.414 226 K N 0.895 121.303 120.400 0.013 0.000 2.265 226 K HA 0.623 4.944 4.320 0.003 0.000 0.267 226 K C -1.359 175.247 176.600 0.010 0.000 0.994 226 K CA -0.491 55.801 56.287 0.009 0.000 0.860 226 K CB 1.907 34.412 32.500 0.009 0.000 1.099 226 K HN 0.412 nan 8.250 nan 0.000 0.448 227 V N 1.940 121.858 119.914 0.006 0.000 2.638 227 V HA 0.210 4.331 4.120 0.003 0.000 0.306 227 V C 0.018 176.116 176.094 0.006 0.000 1.052 227 V CA -1.005 61.299 62.300 0.006 0.000 0.885 227 V CB 2.006 33.830 31.823 0.000 0.000 0.999 227 V HN 0.723 nan 8.190 nan 0.000 0.424 228 T N 4.033 118.591 114.554 0.007 0.000 2.901 228 T HA 0.428 4.779 4.350 0.003 0.000 0.301 228 T C -0.164 174.541 174.700 0.009 0.000 1.012 228 T CA 0.104 62.209 62.100 0.009 0.000 1.135 228 T CB 0.814 69.689 68.868 0.010 0.000 0.936 228 T HN 0.457 nan 8.240 nan 0.000 0.539 229 V N 7.257 127.180 119.914 0.015 0.000 2.588 229 V HA 0.430 4.552 4.120 0.003 0.000 0.304 229 V C -2.105 174.013 176.094 0.041 0.000 1.042 229 V CA -2.057 60.256 62.300 0.022 0.000 0.877 229 V CB 1.808 33.647 31.823 0.026 0.000 0.996 229 V HN 0.715 nan 8.190 nan 0.000 0.425 230 P HA 0.451 nan 4.420 nan 0.000 0.276 230 P C -0.386 177.018 177.300 0.174 0.000 1.244 230 P CA 0.052 63.205 63.100 0.088 0.000 0.801 230 P CB 1.538 33.280 31.700 0.071 0.000 1.006 231 T N -2.302 112.357 114.554 0.176 0.000 2.590 231 T HA 0.385 4.737 4.350 0.003 0.000 0.282 231 T C 1.123 175.898 174.700 0.126 0.000 0.989 231 T CA -0.726 61.476 62.100 0.169 0.000 1.091 231 T CB 0.192 69.097 68.868 0.063 0.000 1.460 231 T HN 0.123 nan 8.240 nan 0.000 0.499 232 L N -0.176 121.039 121.223 -0.013 0.000 2.375 232 L HA 0.293 4.635 4.340 0.003 0.000 0.215 232 L C 1.714 178.582 176.870 -0.004 0.000 1.108 232 L CA 0.492 55.309 54.840 -0.037 0.000 0.830 232 L CB -0.250 41.733 42.059 -0.127 0.000 0.959 232 L HN 0.484 nan 8.230 nan 0.000 0.457 233 K N 0.337 120.735 120.400 -0.002 0.000 2.385 233 K HA 0.175 4.497 4.320 0.003 0.000 0.274 233 K C 0.198 176.808 176.600 0.016 0.000 0.981 233 K CA -0.456 55.832 56.287 0.002 0.000 1.400 233 K CB 0.016 32.510 32.500 -0.009 0.000 2.019 233 K HN -0.123 nan 8.250 nan 0.000 0.855 234 E N 1.437 121.644 120.200 0.011 0.000 2.404 234 E HA 0.062 4.414 4.350 0.003 0.000 0.261 234 E C -0.376 176.238 176.600 0.022 0.000 1.074 234 E CA 0.131 56.540 56.400 0.015 0.000 0.917 234 E CB 0.423 30.128 29.700 0.008 0.000 0.965 234 E HN 0.230 nan 8.360 nan 0.000 0.433 235 S N 1.150 116.865 115.700 0.025 0.000 2.612 235 S HA 0.355 4.826 4.470 0.003 0.000 0.253 235 S C 0.518 175.130 174.600 0.019 0.000 1.346 235 S CA -0.228 57.990 58.200 0.029 0.000 0.976 235 S CB 0.153 63.368 63.200 0.026 0.000 0.949 235 S HN 0.496 nan 8.310 nan 0.000 0.584 236 I N 1.178 121.759 120.570 0.018 0.000 2.610 236 I HA 0.213 4.385 4.170 0.003 0.000 0.289 236 I C -1.331 174.791 176.117 0.008 0.000 1.163 236 I CA -0.722 60.584 61.300 0.010 0.000 1.044 236 I CB 1.831 39.834 38.000 0.006 0.000 1.251 236 I HN 0.319 nan 8.210 nan 0.000 0.424 237 L N 7.348 128.574 121.223 0.005 0.000 2.433 237 L HA 0.338 4.679 4.340 0.003 0.000 0.284 237 L C -0.821 176.050 176.870 0.002 0.000 1.120 237 L CA 0.133 54.975 54.840 0.004 0.000 0.879 237 L CB 0.409 42.471 42.059 0.004 0.000 1.232 237 L HN 0.466 nan 8.230 nan 0.000 0.454 238 L N 4.561 125.786 121.223 0.002 0.000 2.289 238 L HA 0.426 4.768 4.340 0.003 0.000 0.285 238 L C 0.290 177.160 176.870 0.001 0.000 1.049 238 L CA 0.194 55.034 54.840 -0.000 0.000 0.804 238 L CB 1.612 43.671 42.059 0.001 0.000 1.195 238 L HN 0.677 nan 8.230 nan 0.000 0.428 239 T N 5.091 119.645 114.554 -0.001 0.000 2.739 239 T HA 0.376 4.728 4.350 0.003 0.000 0.298 239 T C -0.453 174.248 174.700 0.001 0.000 0.929 239 T CA -0.489 61.612 62.100 0.001 0.000 1.014 239 T CB -0.322 68.546 68.868 -0.000 0.000 0.914 239 T HN 0.382 nan 8.240 nan 0.000 0.509 240 V N 10.074 129.989 119.914 0.001 0.000 2.408 240 V HA 0.315 4.436 4.120 0.003 0.000 0.267 240 V C -1.930 174.164 176.094 -0.001 0.000 1.047 240 V CA -1.775 60.524 62.300 -0.001 0.000 0.937 240 V CB 0.787 32.607 31.823 -0.006 0.000 0.999 240 V HN 0.753 nan 8.190 nan 0.000 0.472 241 P HA 0.264 nan 4.420 nan 0.000 0.274 241 P C -2.608 174.689 177.300 -0.004 0.000 1.231 241 P CA -1.569 61.530 63.100 -0.001 0.000 0.790 241 P CB -0.024 31.675 31.700 -0.001 0.000 0.951 242 P HA -0.000 nan 4.420 nan 0.000 0.266 242 P C 0.840 178.132 177.300 -0.013 0.000 1.193 242 P CA 1.226 64.323 63.100 -0.005 0.000 0.770 242 P CB 0.006 31.704 31.700 -0.004 0.000 0.836 243 G N 1.285 110.072 108.800 -0.022 0.000 2.225 243 G HA2 -0.253 3.709 3.960 0.003 0.000 0.267 243 G HA3 -0.253 3.709 3.960 0.003 0.000 0.267 243 G C 0.296 175.175 174.900 -0.035 0.000 1.024 243 G CA 0.055 45.132 45.100 -0.037 0.000 0.784 243 G HN 0.564 nan 8.290 nan 0.000 0.507 244 S N 0.207 115.890 115.700 -0.028 0.000 2.568 244 S HA 0.411 4.883 4.470 0.003 0.000 0.282 244 S C 0.474 175.056 174.600 -0.030 0.000 1.338 244 S CA -0.059 58.128 58.200 -0.022 0.000 1.045 244 S CB 1.101 64.289 63.200 -0.019 0.000 0.873 244 S HN 0.468 nan 8.310 nan 0.000 0.516 245 Q N 0.745 120.534 119.800 -0.018 0.000 2.301 245 Q HA 0.555 4.897 4.340 0.003 0.000 0.267 245 Q C -0.291 175.704 176.000 -0.008 0.000 1.035 245 Q CA -0.736 55.058 55.803 -0.015 0.000 0.856 245 Q CB 1.772 30.508 28.738 -0.003 0.000 1.337 245 Q HN 0.768 nan 8.270 nan 0.000 0.450 246 A N 0.254 123.071 122.820 -0.005 0.000 2.520 246 A HA 0.441 4.763 4.320 0.003 0.000 0.245 246 A C 1.141 178.726 177.584 0.002 0.000 1.072 246 A CA 0.986 53.020 52.037 -0.004 0.000 0.761 246 A CB -0.506 18.494 19.000 0.001 0.000 1.004 246 A HN 1.020 nan 8.150 nan 0.000 0.499 247 G N 0.818 109.618 108.800 0.001 0.000 2.179 247 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 247 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 247 G C 0.375 175.283 174.900 0.014 0.000 0.977 247 G CA 0.605 45.707 45.100 0.005 0.000 0.641 247 G HN 1.184 nan 8.290 nan 0.000 0.533 248 Q N 0.332 120.143 119.800 0.019 0.000 2.311 248 Q HA 0.408 4.749 4.340 0.003 0.000 0.272 248 Q C 0.470 176.506 176.000 0.060 0.000 1.012 248 Q CA -0.152 55.670 55.803 0.032 0.000 0.891 248 Q CB 0.254 29.006 28.738 0.024 0.000 1.201 248 Q HN 0.481 nan 8.270 nan 0.000 0.391 249 R N 4.610 125.164 120.500 0.091 0.000 2.391 249 R HA 0.258 4.599 4.340 0.003 0.000 0.310 249 R C -0.749 175.683 176.300 0.221 0.000 1.174 249 R CA -0.256 55.954 56.100 0.184 0.000 1.118 249 R CB 0.267 30.676 30.300 0.183 0.000 1.134 249 R HN 0.545 nan 8.270 nan 0.000 0.524 250 L N 3.500 124.812 121.223 0.147 0.000 2.342 250 L HA 0.233 4.574 4.340 0.003 0.000 0.285 250 L C 0.798 177.675 176.870 0.013 0.000 1.095 250 L CA -0.101 54.782 54.840 0.072 0.000 0.843 250 L CB 0.272 42.353 42.059 0.038 0.000 1.201 250 L HN 0.340 nan 8.230 nan 0.000 0.445 251 R N 5.096 125.548 120.500 -0.081 0.000 2.242 251 R HA 0.319 4.660 4.340 0.003 0.000 0.334 251 R C -0.391 175.740 176.300 -0.282 0.000 1.071 251 R CA -0.379 55.487 56.100 -0.390 0.000 0.922 251 R CB 0.390 30.453 30.300 -0.395 0.000 1.023 251 R HN 0.612 nan 8.270 nan 0.000 0.458 252 I N 5.695 126.088 120.570 -0.297 0.000 2.243 252 I HA 0.082 4.254 4.170 0.003 0.000 0.289 252 I C 0.505 176.509 176.117 -0.189 0.000 1.140 252 I CA -0.555 60.643 61.300 -0.171 0.000 1.289 252 I CB 0.436 38.378 38.000 -0.096 0.000 1.498 252 I HN 0.299 nan 8.210 nan 0.000 0.561 253 K N 3.899 124.191 120.400 -0.179 0.000 2.473 253 K HA -0.028 4.294 4.320 0.003 0.000 0.277 253 K C 1.092 177.633 176.600 -0.098 0.000 1.052 253 K CA 1.404 57.604 56.287 -0.144 0.000 1.114 253 K CB 0.309 32.748 32.500 -0.102 0.000 0.869 253 K HN 0.873 nan 8.250 nan 0.000 0.481 254 G N 4.771 113.519 108.800 -0.087 0.000 2.279 254 G HA2 -0.254 3.708 3.960 0.003 0.000 0.223 254 G HA3 -0.254 3.708 3.960 0.003 0.000 0.223 254 G C 0.518 175.383 174.900 -0.059 0.000 1.015 254 G CA 0.229 45.291 45.100 -0.063 0.000 0.621 254 G HN 0.551 nan 8.290 nan 0.000 0.506 255 K N 2.154 122.515 120.400 -0.065 0.000 2.589 255 K HA 0.450 4.772 4.320 0.003 0.000 0.204 255 K C 1.628 178.192 176.600 -0.060 0.000 1.029 255 K CA 0.678 56.931 56.287 -0.055 0.000 1.177 255 K CB -0.224 32.252 32.500 -0.040 0.000 0.902 255 K HN 0.610 nan 8.250 nan 0.000 0.501 256 G N -0.260 108.512 108.800 -0.047 0.000 2.514 256 G HA2 0.277 4.239 3.960 0.003 0.000 0.245 256 G HA3 0.277 4.239 3.960 0.003 0.000 0.245 256 G C -0.505 174.367 174.900 -0.047 0.000 1.488 256 G CA -0.701 44.385 45.100 -0.024 0.000 1.063 256 G HN 0.170 nan 8.290 nan 0.000 0.557 257 L N 0.402 121.619 121.223 -0.011 0.000 2.334 257 L HA 0.416 4.758 4.340 0.003 0.000 0.277 257 L C 0.824 177.684 176.870 -0.017 0.000 1.075 257 L CA -0.863 53.966 54.840 -0.018 0.000 0.804 257 L CB 1.416 43.488 42.059 0.021 0.000 1.174 257 L HN 0.403 nan 8.230 nan 0.000 0.438 264 G N 1.799 110.580 108.800 -0.031 0.000 2.570 264 G HA2 0.580 4.541 3.960 0.003 0.000 0.276 264 G HA3 0.580 4.541 3.960 0.003 0.000 0.276 264 G C -0.719 174.192 174.900 0.017 0.000 1.346 264 G CA -0.463 44.669 45.100 0.054 0.000 1.034 264 G HN 0.808 nan 8.290 nan 0.000 0.512 265 D N -1.475 118.947 120.400 0.036 0.000 2.506 265 D HA 0.488 5.129 4.640 0.003 0.000 0.254 265 D C -0.816 175.454 176.300 -0.051 0.000 1.089 265 D CA -0.369 53.583 54.000 -0.081 0.000 1.050 265 D CB 2.155 42.808 40.800 -0.244 0.000 1.221 265 D HN 0.206 nan 8.370 nan 0.000 0.589 266 L N 0.599 121.722 121.223 -0.166 0.000 2.356 266 L HA 0.484 4.826 4.340 0.003 0.000 0.277 266 L C -1.678 175.096 176.870 -0.159 0.000 0.996 266 L CA -0.449 54.370 54.840 -0.034 0.000 0.822 266 L CB 0.829 42.892 42.059 0.006 0.000 1.256 266 L HN 0.183 nan 8.230 nan 0.000 0.413 267 F N 4.022 124.009 119.950 0.061 0.000 2.443 267 F HA 0.728 5.257 4.527 0.004 0.000 0.335 267 F C 0.609 176.440 175.800 0.052 0.000 1.104 267 F CA -0.525 57.504 58.000 0.047 0.000 1.013 267 F CB 1.946 40.968 39.000 0.038 0.000 1.136 267 F HN 0.648 nan 8.300 nan 0.000 0.470 268 A N 3.307 126.235 122.820 0.181 0.000 2.322 268 A HA 0.589 4.911 4.320 0.003 0.000 0.327 268 A C -0.680 176.970 177.584 0.110 0.000 1.394 268 A CA -0.675 51.430 52.037 0.114 0.000 0.921 268 A CB -0.096 18.939 19.000 0.060 0.000 1.153 268 A HN 0.691 nan 8.150 nan 0.000 0.523 269 V N 2.439 122.412 119.914 0.098 0.000 2.389 269 V HA 0.461 4.582 4.120 0.003 0.000 0.264 269 V C 0.261 176.372 176.094 0.028 0.000 1.049 269 V CA -0.546 61.793 62.300 0.065 0.000 0.932 269 V CB -0.303 31.548 31.823 0.047 0.000 1.011 269 V HN 0.603 nan 8.190 nan 0.000 0.475 270 I N 4.596 125.178 120.570 0.020 0.000 2.710 270 I HA 0.204 4.375 4.170 0.003 0.000 0.286 270 I C 0.530 176.639 176.117 -0.013 0.000 1.181 270 I CA 0.548 61.846 61.300 -0.003 0.000 1.430 270 I CB 0.508 38.504 38.000 -0.007 0.000 1.367 270 I HN 0.768 nan 8.210 nan 0.000 0.577 271 K N 6.974 127.358 120.400 -0.028 0.000 2.565 271 K HA 0.385 4.706 4.320 0.003 0.000 0.249 271 K C -1.225 175.344 176.600 -0.052 0.000 0.958 271 K CA -0.737 55.530 56.287 -0.033 0.000 0.806 271 K CB 1.224 33.706 32.500 -0.029 0.000 1.194 271 K HN 0.354 nan 8.250 nan 0.000 0.434 272 I N 4.652 125.191 120.570 -0.052 0.000 2.441 272 I HA 0.208 4.380 4.170 0.003 0.000 0.287 272 I C 0.397 176.470 176.117 -0.073 0.000 1.049 272 I CA -0.392 60.864 61.300 -0.074 0.000 1.381 272 I CB 0.861 38.825 38.000 -0.060 0.000 1.409 272 I HN 0.360 nan 8.210 nan 0.000 0.523 276 T N -1.989 112.612 114.554 0.078 0.000 2.753 276 T HA 0.330 4.681 4.350 0.003 0.000 0.309 276 T C 0.477 175.214 174.700 0.062 0.000 1.043 276 T CA -0.617 61.515 62.100 0.054 0.000 0.964 276 T CB 0.044 68.939 68.868 0.045 0.000 1.206 276 T HN 0.529 nan 8.240 nan 0.000 0.528 277 K N 2.466 122.892 120.400 0.043 0.000 2.511 277 K HA 0.053 4.374 4.320 0.003 0.000 0.277 277 K C -1.987 174.658 176.600 0.075 0.000 1.025 277 K CA -0.585 55.728 56.287 0.044 0.000 1.112 277 K CB -0.273 32.247 32.500 0.033 0.000 0.859 277 K HN 0.526 nan 8.250 nan 0.000 0.485 278 P HA 0.047 nan 4.420 nan 0.000 0.282 278 P C -0.867 176.497 177.300 0.108 0.000 1.249 278 P CA -0.503 62.688 63.100 0.151 0.000 0.806 278 P CB 0.830 32.680 31.700 0.249 0.000 0.984 279 D N 1.373 121.828 120.400 0.093 0.000 2.447 279 D HA 0.014 4.656 4.640 0.003 0.000 0.265 279 D C 1.097 177.435 176.300 0.063 0.000 1.250 279 D CA -0.275 53.763 54.000 0.062 0.000 1.046 279 D CB 0.319 41.144 40.800 0.042 0.000 1.095 279 D HN 0.213 nan 8.370 nan 0.000 0.555 280 E N 0.007 120.232 120.200 0.043 0.000 2.055 280 E HA -0.291 4.061 4.350 0.003 0.000 0.209 280 E C 1.653 178.275 176.600 0.037 0.000 1.036 280 E CA 1.765 58.187 56.400 0.037 0.000 0.849 280 E CB -0.590 29.123 29.700 0.022 0.000 0.767 280 E HN 0.508 nan 8.360 nan 0.000 0.461 281 K N 1.148 121.559 120.400 0.019 0.000 2.020 281 K HA -0.155 4.167 4.320 0.003 0.000 0.212 281 K C 2.045 178.645 176.600 0.001 0.000 1.050 281 K CA 2.055 58.341 56.287 -0.002 0.000 0.929 281 K CB -0.795 31.693 32.500 -0.020 0.000 0.714 281 K HN 0.129 nan 8.250 nan 0.000 0.443 282 A N 1.000 123.838 122.820 0.031 0.000 1.908 282 A HA -0.193 4.129 4.320 0.003 0.000 0.218 282 A C 2.110 179.816 177.584 0.204 0.000 1.181 282 A CA 1.752 53.832 52.037 0.072 0.000 0.627 282 A CB -0.522 18.575 19.000 0.163 0.000 0.818 282 A HN 0.279 nan 8.150 nan 0.000 0.445 283 R N -0.004 120.619 120.500 0.204 0.000 2.080 283 R HA -0.159 4.182 4.340 0.003 0.000 0.236 283 R C 1.939 178.353 176.300 0.190 0.000 1.137 283 R CA 1.792 58.031 56.100 0.233 0.000 0.943 283 R CB -1.014 29.366 30.300 0.132 0.000 0.846 283 R HN 0.773 nan 8.270 nan 0.000 0.431 284 E N 0.689 120.947 120.200 0.097 0.000 2.097 284 E HA -0.160 4.192 4.350 0.003 0.000 0.196 284 E C 2.195 178.815 176.600 0.032 0.000 1.000 284 E CA 1.154 57.587 56.400 0.055 0.000 0.804 284 E CB -0.199 29.513 29.700 0.020 0.000 0.740 284 E HN 0.246 nan 8.360 nan 0.000 0.454 285 L N -0.645 120.559 121.223 -0.031 0.000 2.017 285 L HA -0.178 4.164 4.340 0.003 0.000 0.208 285 L C 2.366 179.182 176.870 -0.091 0.000 1.073 285 L CA 1.381 56.141 54.840 -0.134 0.000 0.745 285 L CB -0.645 41.238 42.059 -0.294 0.000 0.894 285 L HN 0.294 nan 8.230 nan 0.000 0.432 286 W N 0.524 121.838 121.300 0.023 0.000 2.338 286 W HA -0.215 4.447 4.660 0.002 0.000 0.304 286 W C 2.804 179.343 176.519 0.033 0.000 1.212 286 W CA 0.767 58.136 57.345 0.039 0.000 1.264 286 W CB -0.349 29.140 29.460 0.048 0.000 1.142 286 W HN 0.189 nan 8.180 nan 0.000 0.512 287 Q N 0.071 120.026 119.800 0.258 0.000 2.135 287 Q HA -0.267 4.075 4.340 0.003 0.000 0.204 287 Q C 2.140 178.206 176.000 0.111 0.000 0.981 287 Q CA 1.677 57.574 55.803 0.156 0.000 0.856 287 Q CB -0.431 28.372 28.738 0.109 0.000 0.902 287 Q HN 0.510 nan 8.270 nan 0.000 0.425 288 Q N 0.058 119.905 119.800 0.079 0.000 2.123 288 Q HA -0.069 4.273 4.340 0.003 0.000 0.199 288 Q C 2.171 178.205 176.000 0.057 0.000 0.966 288 Q CA 0.668 56.498 55.803 0.045 0.000 0.845 288 Q CB 0.021 28.764 28.738 0.008 0.000 0.907 288 Q HN 0.400 nan 8.270 nan 0.000 0.439 289 L N 0.373 121.644 121.223 0.080 0.000 1.994 289 L HA -0.210 4.132 4.340 0.003 0.000 0.208 289 L C 2.502 179.453 176.870 0.134 0.000 1.071 289 L CA 1.167 56.070 54.840 0.105 0.000 0.745 289 L CB -0.601 41.557 42.059 0.164 0.000 0.892 289 L HN 0.237 nan 8.230 nan 0.000 0.431 290 A N -0.238 122.684 122.820 0.171 0.000 1.917 290 A HA -0.272 4.050 4.320 0.003 0.000 0.219 290 A C 2.432 180.079 177.584 0.105 0.000 1.182 290 A CA 2.035 54.160 52.037 0.146 0.000 0.633 290 A CB -0.743 18.338 19.000 0.134 0.000 0.819 290 A HN 0.514 nan 8.150 nan 0.000 0.448 291 A N -0.306 122.565 122.820 0.085 0.000 1.873 291 A HA 0.184 4.506 4.320 0.003 0.000 0.215 291 A C 2.545 180.163 177.584 0.056 0.000 1.186 291 A CA 2.139 54.213 52.037 0.062 0.000 0.616 291 A CB -1.115 17.914 19.000 0.050 0.000 0.823 291 A HN 1.130 nan 8.150 nan 0.000 0.442 292 A N -0.680 122.173 122.820 0.054 0.000 1.933 292 A HA -0.089 4.232 4.320 0.003 0.000 0.218 292 A C 1.360 178.974 177.584 0.049 0.000 1.175 292 A CA 1.468 53.530 52.037 0.042 0.000 0.628 292 A CB -0.208 18.810 19.000 0.031 0.000 0.814 292 A HN 0.410 nan 8.150 nan 0.000 0.444 293 E N -0.346 119.897 120.200 0.071 0.000 2.598 293 E HA 0.438 4.789 4.350 0.003 0.000 0.233 293 E C 1.041 177.720 176.600 0.131 0.000 1.173 293 E CA 0.433 56.885 56.400 0.086 0.000 1.473 293 E CB 0.207 29.952 29.700 0.075 0.000 1.398 293 E HN 0.508 nan 8.360 nan 0.000 0.431 294 A N 1.031 123.910 122.820 0.098 0.000 1.969 294 A HA -0.148 4.173 4.320 0.003 0.000 0.218 294 A C 2.243 179.884 177.584 0.095 0.000 1.169 294 A CA 1.524 53.615 52.037 0.090 0.000 0.635 294 A CB -0.214 18.822 19.000 0.060 0.000 0.810 294 A HN 0.336 nan 8.150 nan 0.000 0.445 295 S N -1.157 114.602 115.700 0.099 0.000 2.500 295 S HA -0.025 4.447 4.470 0.003 0.000 0.239 295 S C 0.461 175.152 174.600 0.151 0.000 0.989 295 S CA 0.105 58.363 58.200 0.096 0.000 0.951 295 S CB -0.609 62.639 63.200 0.079 0.000 0.759 295 S HN 0.379 nan 8.310 nan 0.000 0.523 296 F N 3.656 123.606 119.950 0.000 0.000 2.471 296 F HA 0.404 4.932 4.527 0.002 0.000 0.365 296 F C -0.060 175.727 175.800 -0.023 0.000 1.095 296 F CA -1.704 56.291 58.000 -0.009 0.000 1.174 296 F CB 0.495 39.494 39.000 -0.002 0.000 1.105 296 F HN -0.013 nan 8.300 nan 0.000 0.535 297 D N 9.173 129.343 120.400 -0.383 0.000 2.493 297 D HA 0.278 4.919 4.640 0.003 0.000 0.235 297 D C -1.654 174.203 176.300 -0.739 0.000 1.117 297 D CA -2.325 51.403 54.000 -0.453 0.000 0.930 297 D CB 0.962 41.640 40.800 -0.203 0.000 1.010 297 D HN 0.314 nan 8.370 nan 0.000 0.514 298 P HA -0.078 nan 4.420 nan 0.000 0.225 298 P C 0.435 177.404 177.300 -0.551 0.000 1.148 298 P CA 0.446 63.011 63.100 -0.892 0.000 0.779 298 P CB 0.417 31.696 31.700 -0.702 0.000 0.780 299 R N -0.323 119.862 120.500 -0.525 0.000 2.700 299 R HA 0.207 4.548 4.340 0.003 0.000 0.377 299 R C 1.816 177.871 176.300 -0.408 0.000 1.130 299 R CA -0.290 55.434 56.100 -0.627 0.000 1.055 299 R CB 0.083 29.920 30.300 -0.771 0.000 1.387 299 R HN 0.040 nan 8.270 nan 0.000 0.580 300 K N 0.585 120.814 120.400 -0.284 0.000 2.173 300 K HA -0.169 4.153 4.320 0.003 0.000 0.207 300 K C 1.031 177.582 176.600 -0.082 0.000 1.046 300 K CA 1.745 57.944 56.287 -0.147 0.000 0.929 300 K CB 0.128 32.562 32.500 -0.110 0.000 0.720 300 K HN 0.066 nan 8.250 nan 0.000 0.453 301 T N 0.631 115.114 114.554 -0.118 0.000 2.759 301 T HA -0.140 4.211 4.350 0.003 0.000 0.269 301 T C 0.507 175.321 174.700 0.191 0.000 1.042 301 T CA 1.065 63.170 62.100 0.008 0.000 1.140 301 T CB -0.089 68.777 68.868 -0.004 0.000 0.864 301 T HN 0.249 nan 8.240 nan 0.000 0.455 302 W N 0.000 121.280 121.300 -0.034 0.000 2.388 302 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 302 W CA 0.000 57.327 57.345 -0.030 0.000 1.226 302 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535