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_F DATA FIRST_RESID 200 DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVX XXHTGDLFAV IKIVXPTKPD EKARELWQQL AAAEASFDPR DATA SEQUENCE KTW 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 200 H HA 0.000 nan 4.556 nan 0.000 0.296 200 H C 0.000 175.297 175.328 -0.052 0.000 0.993 200 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 200 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 201 P HA 0.241 nan 4.420 nan 0.000 0.275 201 P C 0.822 178.081 177.300 -0.069 0.000 1.227 201 P CA -0.373 62.743 63.100 0.027 0.000 0.781 201 P CB 1.010 32.750 31.700 0.067 0.000 0.906 202 L N 0.557 121.618 121.223 -0.270 0.000 2.513 202 L HA 0.196 4.537 4.340 0.002 0.000 0.222 202 L C 0.063 176.588 176.870 -0.574 0.000 1.096 202 L CA 0.287 54.808 54.840 -0.531 0.000 0.857 202 L CB -0.135 41.383 42.059 -0.903 0.000 1.026 202 L HN 0.307 nan 8.230 nan 0.000 0.469 203 F N -0.369 119.602 119.950 0.035 0.000 2.449 203 F HA 0.339 4.867 4.527 0.002 0.000 0.342 203 F C 0.017 175.837 175.800 0.034 0.000 1.127 203 F CA -1.418 56.603 58.000 0.036 0.000 0.975 203 F CB 0.884 39.905 39.000 0.035 0.000 1.146 203 F HN -0.241 nan 8.300 nan 0.000 0.444 204 D N 3.029 123.549 120.400 0.201 0.000 2.256 204 D HA 0.391 5.032 4.640 0.002 0.000 0.250 204 D C -0.451 175.928 176.300 0.131 0.000 1.093 204 D CA -0.151 53.925 54.000 0.126 0.000 0.882 204 D CB 0.971 41.819 40.800 0.079 0.000 1.185 204 D HN 0.402 nan 8.370 nan 0.000 0.437 205 I N 3.724 124.348 120.570 0.090 0.000 2.297 205 I HA 0.165 4.336 4.170 0.002 0.000 0.291 205 I C -0.415 175.725 176.117 0.038 0.000 1.033 205 I CA -0.729 60.610 61.300 0.065 0.000 1.253 205 I CB 1.310 39.335 38.000 0.042 0.000 1.396 205 I HN 0.112 nan 8.210 nan 0.000 0.476 206 V N 6.856 126.798 119.914 0.047 0.000 2.235 206 V HA 0.544 4.665 4.120 0.002 0.000 0.266 206 V C 0.816 176.909 176.094 -0.001 0.000 1.055 206 V CA 0.164 62.477 62.300 0.022 0.000 0.844 206 V CB -0.016 31.828 31.823 0.034 0.000 1.097 206 V HN 1.166 nan 8.190 nan 0.000 0.453 207 G N 3.215 111.968 108.800 -0.078 0.000 2.588 207 G HA2 -0.272 3.689 3.960 0.002 0.000 0.273 207 G HA3 -0.272 3.689 3.960 0.002 0.000 0.273 207 G C 0.550 175.270 174.900 -0.301 0.000 1.211 207 G CA 0.449 45.412 45.100 -0.229 0.000 0.958 207 G HN 0.594 nan 8.290 nan 0.000 0.543 208 H N 2.116 121.221 119.070 0.058 0.000 2.551 208 H HA 0.222 4.779 4.556 0.002 0.000 0.271 208 H C 0.814 176.205 175.328 0.104 0.000 0.984 208 H CA 0.597 56.694 56.048 0.083 0.000 1.164 208 H CB 0.143 29.968 29.762 0.105 0.000 1.437 208 H HN 0.282 nan 8.280 nan 0.000 0.550 209 N N 0.937 119.753 118.700 0.194 0.000 2.485 209 N HA 0.394 5.135 4.740 0.002 0.000 0.280 209 N C -0.194 175.406 175.510 0.149 0.000 1.205 209 N CA -0.465 52.701 53.050 0.193 0.000 0.959 209 N CB 2.017 40.703 38.487 0.332 0.000 1.206 209 N HN 0.020 nan 8.380 nan 0.000 0.545 210 L N 0.305 121.616 121.223 0.146 0.000 2.341 210 L HA 0.522 4.863 4.340 0.002 0.000 0.267 210 L C -0.079 176.945 176.870 0.257 0.000 1.009 210 L CA -0.645 54.289 54.840 0.156 0.000 0.819 210 L CB 1.880 43.959 42.059 0.035 0.000 1.323 210 L HN 0.321 nan 8.230 nan 0.000 0.425 211 E N 2.499 122.860 120.200 0.267 0.000 2.272 211 E HA 0.588 4.939 4.350 0.002 0.000 0.269 211 E C -1.363 175.375 176.600 0.230 0.000 0.877 211 E CA -0.594 55.958 56.400 0.252 0.000 0.755 211 E CB 3.569 33.373 29.700 0.173 0.000 1.192 211 E HN 0.401 nan 8.360 nan 0.000 0.422 212 I N 2.269 122.951 120.570 0.187 0.000 2.582 212 I HA 0.315 4.486 4.170 0.002 0.000 0.292 212 I C -0.963 175.179 176.117 0.041 0.000 1.066 212 I CA -1.084 60.264 61.300 0.080 0.000 1.053 212 I CB 1.754 39.801 38.000 0.078 0.000 1.241 212 I HN 0.358 nan 8.210 nan 0.000 0.421 213 V N 8.039 127.947 119.914 -0.010 0.000 2.572 213 V HA 0.167 4.288 4.120 0.002 0.000 0.291 213 V C -0.456 175.631 176.094 -0.011 0.000 1.039 213 V CA -0.111 62.183 62.300 -0.010 0.000 1.055 213 V CB 1.244 33.050 31.823 -0.029 0.000 0.969 213 V HN 0.556 nan 8.190 nan 0.000 0.482 214 L N 10.534 131.757 121.223 0.000 0.000 2.297 214 L HA 0.620 4.961 4.340 0.002 0.000 0.277 214 L C -2.415 174.444 176.870 -0.019 0.000 1.040 214 L CA -1.945 52.893 54.840 -0.002 0.000 0.867 214 L CB 1.186 43.254 42.059 0.014 0.000 1.244 214 L HN 0.474 nan 8.230 nan 0.000 0.433 215 P HA 0.292 nan 4.420 nan 0.000 0.282 215 P C -1.125 176.141 177.300 -0.057 0.000 1.274 215 P CA 0.106 63.181 63.100 -0.042 0.000 0.770 215 P CB 0.741 32.418 31.700 -0.038 0.000 0.867 216 L N 2.226 123.398 121.223 -0.085 0.000 2.386 216 L HA 0.691 5.032 4.340 0.002 0.000 0.271 216 L C 0.466 177.198 176.870 -0.230 0.000 0.993 216 L CA -1.255 53.508 54.840 -0.128 0.000 0.819 216 L CB 2.096 44.091 42.059 -0.107 0.000 1.294 216 L HN 0.299 nan 8.230 nan 0.000 0.414 217 A N 3.637 126.232 122.820 -0.376 0.000 2.386 217 A HA 0.414 4.735 4.320 0.002 0.000 0.248 217 A C -1.740 175.384 177.584 -0.767 0.000 1.082 217 A CA -1.046 50.543 52.037 -0.746 0.000 0.789 217 A CB 0.021 18.275 19.000 -1.243 0.000 1.025 217 A HN 0.609 nan 8.150 nan 0.000 0.490 218 P HA -0.212 nan 4.420 nan 0.000 0.216 218 P C 1.163 178.361 177.300 -0.171 0.000 1.157 218 P CA 2.348 65.281 63.100 -0.278 0.000 0.880 218 P CB -0.209 31.501 31.700 0.016 0.000 0.791 219 W N 0.602 121.921 121.300 0.032 0.000 2.374 219 W HA -0.039 4.623 4.660 0.002 0.000 0.288 219 W C 1.740 178.254 176.519 -0.009 0.000 1.218 219 W CA 0.800 58.138 57.345 -0.012 0.000 1.245 219 W CB -1.794 27.639 29.460 -0.046 0.000 1.126 219 W HN 0.014 nan 8.180 nan 0.000 0.545 220 E N 0.927 121.091 120.200 -0.059 0.000 2.077 220 E HA -0.162 4.189 4.350 0.002 0.000 0.193 220 E C 2.498 179.092 176.600 -0.010 0.000 0.989 220 E CA 1.488 57.893 56.400 0.008 0.000 0.800 220 E CB -0.427 29.234 29.700 -0.064 0.000 0.746 220 E HN 0.385 nan 8.360 nan 0.000 0.452 221 A N 1.275 124.061 122.820 -0.056 0.000 1.929 221 A HA 0.036 4.357 4.320 0.002 0.000 0.216 221 A C 2.293 179.867 177.584 -0.018 0.000 1.176 221 A CA 1.339 53.354 52.037 -0.038 0.000 0.628 221 A CB -0.378 18.587 19.000 -0.058 0.000 0.816 221 A HN 0.274 nan 8.150 nan 0.000 0.444 222 A N 0.076 122.895 122.820 -0.003 0.000 1.832 222 A HA 0.037 4.358 4.320 0.002 0.000 0.214 222 A C 2.114 179.709 177.584 0.018 0.000 1.204 222 A CA 1.397 53.436 52.037 0.003 0.000 0.606 222 A CB -0.728 18.287 19.000 0.026 0.000 0.849 222 A HN 0.424 nan 8.150 nan 0.000 0.445 223 L N -1.189 120.063 121.223 0.049 0.000 2.141 223 L HA 0.178 4.519 4.340 0.002 0.000 0.209 223 L C 1.363 178.253 176.870 0.032 0.000 1.094 223 L CA 0.632 55.499 54.840 0.045 0.000 0.763 223 L CB -1.091 41.011 42.059 0.073 0.000 0.908 223 L HN 0.726 nan 8.230 nan 0.000 0.437 224 G N -0.824 107.996 108.800 0.033 0.000 2.619 224 G HA2 0.278 4.239 3.960 0.002 0.000 0.686 224 G HA3 0.278 4.239 3.960 0.002 0.000 0.686 224 G C -1.110 173.812 174.900 0.036 0.000 1.256 224 G CA -0.520 44.595 45.100 0.024 0.000 0.826 224 G HN 0.565 nan 8.290 nan 0.000 0.619 225 A N 0.151 122.988 122.820 0.029 0.000 2.601 225 A HA 0.878 5.199 4.320 0.002 0.000 0.291 225 A C -0.754 176.846 177.584 0.026 0.000 1.075 225 A CA -0.489 51.569 52.037 0.035 0.000 0.671 225 A CB 1.467 20.492 19.000 0.041 0.000 1.277 225 A HN 1.015 nan 8.150 nan 0.000 0.417 226 K N 0.372 120.789 120.400 0.028 0.000 2.358 226 K HA 0.636 4.957 4.320 0.002 0.000 0.260 226 K C -1.417 175.197 176.600 0.024 0.000 0.956 226 K CA -0.612 55.688 56.287 0.022 0.000 0.834 226 K CB 2.220 34.732 32.500 0.019 0.000 1.102 226 K HN 0.602 nan 8.250 nan 0.000 0.431 227 V N 2.383 122.309 119.914 0.021 0.000 2.760 227 V HA 0.345 4.466 4.120 0.002 0.000 0.309 227 V C -0.951 175.156 176.094 0.022 0.000 1.077 227 V CA -0.405 61.908 62.300 0.022 0.000 0.910 227 V CB 2.366 34.201 31.823 0.020 0.000 1.008 227 V HN 0.787 nan 8.190 nan 0.000 0.424 228 T N 6.012 120.579 114.554 0.023 0.000 2.794 228 T HA 0.510 4.861 4.350 0.002 0.000 0.296 228 T C -0.328 174.390 174.700 0.029 0.000 0.949 228 T CA -0.049 62.065 62.100 0.024 0.000 1.101 228 T CB 0.947 69.829 68.868 0.023 0.000 0.905 228 T HN 0.574 nan 8.240 nan 0.000 0.516 229 V N 7.323 127.259 119.914 0.037 0.000 2.495 229 V HA 0.424 4.545 4.120 0.002 0.000 0.298 229 V C -2.061 174.082 176.094 0.082 0.000 1.031 229 V CA -2.207 60.126 62.300 0.055 0.000 0.871 229 V CB 1.727 33.586 31.823 0.059 0.000 0.988 229 V HN 0.707 nan 8.190 nan 0.000 0.432 230 P HA 0.371 nan 4.420 nan 0.000 0.277 230 P C -0.420 177.055 177.300 0.292 0.000 1.240 230 P CA 0.060 63.258 63.100 0.163 0.000 0.798 230 P CB 1.311 33.100 31.700 0.148 0.000 0.979 231 T N -2.036 112.655 114.554 0.229 0.000 2.716 231 T HA 0.375 4.726 4.350 0.002 0.000 0.286 231 T C 1.230 175.917 174.700 -0.022 0.000 1.052 231 T CA -0.837 61.309 62.100 0.077 0.000 1.024 231 T CB 0.360 69.208 68.868 -0.033 0.000 1.349 231 T HN 0.120 nan 8.240 nan 0.000 0.525 232 L N -0.067 120.989 121.223 -0.279 0.000 2.376 232 L HA 0.130 4.471 4.340 0.002 0.000 0.219 232 L C 1.810 178.642 176.870 -0.062 0.000 1.133 232 L CA 0.874 55.603 54.840 -0.186 0.000 0.816 232 L CB -0.387 41.516 42.059 -0.259 0.000 0.933 232 L HN 0.542 nan 8.230 nan 0.000 0.449 233 K N -0.128 120.240 120.400 -0.054 0.000 4.485 233 K HA 0.189 4.510 4.320 0.002 0.000 0.264 233 K C 0.245 176.845 176.600 -0.002 0.000 1.023 233 K CA -0.351 55.921 56.287 -0.026 0.000 1.902 233 K CB -0.184 32.293 32.500 -0.039 0.000 3.087 233 K HN -0.117 nan 8.250 nan 0.000 0.774 234 E N 1.855 122.051 120.200 -0.006 0.000 2.343 234 E HA 0.163 4.514 4.350 0.002 0.000 0.269 234 E C -0.717 175.892 176.600 0.015 0.000 1.047 234 E CA -0.045 56.359 56.400 0.005 0.000 0.874 234 E CB 0.869 30.568 29.700 -0.001 0.000 1.033 234 E HN 0.137 nan 8.360 nan 0.000 0.409 235 S N 1.650 117.365 115.700 0.026 0.000 2.576 235 S HA 0.369 4.840 4.470 0.002 0.000 0.276 235 S C 0.351 174.964 174.600 0.021 0.000 1.339 235 S CA -0.562 57.659 58.200 0.035 0.000 1.039 235 S CB -0.005 63.218 63.200 0.039 0.000 0.902 235 S HN 0.532 nan 8.310 nan 0.000 0.516 236 I N -0.265 120.319 120.570 0.022 0.000 2.892 236 I HA 0.606 4.777 4.170 0.002 0.000 0.306 236 I C -0.832 175.293 176.117 0.014 0.000 1.078 236 I CA -1.153 60.154 61.300 0.011 0.000 1.032 236 I CB 1.169 39.168 38.000 -0.001 0.000 1.229 236 I HN 0.579 nan 8.210 nan 0.000 0.435 237 L N 4.532 125.760 121.223 0.009 0.000 2.260 237 L HA 0.578 4.919 4.340 0.002 0.000 0.289 237 L C -1.179 175.695 176.870 0.008 0.000 1.057 237 L CA -0.790 54.056 54.840 0.010 0.000 0.811 237 L CB 1.065 43.129 42.059 0.009 0.000 1.184 237 L HN 0.760 nan 8.230 nan 0.000 0.429 238 L N 4.695 125.925 121.223 0.012 0.000 2.317 238 L HA 0.500 4.841 4.340 0.002 0.000 0.281 238 L C -0.274 176.604 176.870 0.013 0.000 1.024 238 L CA 0.215 55.062 54.840 0.011 0.000 0.810 238 L CB 1.957 44.026 42.059 0.016 0.000 1.240 238 L HN 0.506 nan 8.230 nan 0.000 0.427 239 T N 4.472 119.033 114.554 0.011 0.000 2.743 239 T HA 0.415 4.766 4.350 0.002 0.000 0.292 239 T C -0.379 174.330 174.700 0.014 0.000 0.972 239 T CA -0.329 61.778 62.100 0.013 0.000 0.967 239 T CB 0.921 69.795 68.868 0.010 0.000 0.926 239 T HN 0.363 nan 8.240 nan 0.000 0.459 240 V N 8.174 128.097 119.914 0.015 0.000 2.353 240 V HA 0.263 4.384 4.120 0.002 0.000 0.264 240 V C -1.705 174.396 176.094 0.011 0.000 1.049 240 V CA -1.834 60.474 62.300 0.013 0.000 0.896 240 V CB 0.430 32.259 31.823 0.009 0.000 1.025 240 V HN 0.703 nan 8.190 nan 0.000 0.475 241 P HA 0.297 nan 4.420 nan 0.000 0.274 241 P C -2.776 174.527 177.300 0.004 0.000 1.246 241 P CA -1.922 61.182 63.100 0.008 0.000 0.795 241 P CB 0.011 31.716 31.700 0.008 0.000 1.006 242 P HA 0.084 nan 4.420 nan 0.000 0.269 242 P C 0.776 178.070 177.300 -0.010 0.000 1.215 242 P CA 1.024 64.124 63.100 -0.001 0.000 0.780 242 P CB -0.177 31.523 31.700 -0.000 0.000 0.898 243 G N 1.094 109.882 108.800 -0.021 0.000 2.249 243 G HA2 -0.234 3.727 3.960 0.002 0.000 0.273 243 G HA3 -0.234 3.727 3.960 0.002 0.000 0.273 243 G C 0.183 175.063 174.900 -0.033 0.000 1.036 243 G CA -0.061 45.017 45.100 -0.037 0.000 0.824 243 G HN 0.540 nan 8.290 nan 0.000 0.504 244 S N 0.409 116.094 115.700 -0.026 0.000 2.565 244 S HA 0.482 4.953 4.470 0.002 0.000 0.276 244 S C 0.423 175.006 174.600 -0.028 0.000 1.326 244 S CA -0.390 57.799 58.200 -0.019 0.000 1.045 244 S CB 1.238 64.431 63.200 -0.011 0.000 0.918 244 S HN 0.446 nan 8.310 nan 0.000 0.505 245 Q N 1.209 120.998 119.800 -0.018 0.000 2.235 245 Q HA 0.514 4.855 4.340 0.002 0.000 0.256 245 Q C -0.159 175.834 176.000 -0.011 0.000 0.951 245 Q CA -0.689 55.104 55.803 -0.016 0.000 0.890 245 Q CB 1.413 30.148 28.738 -0.006 0.000 1.279 245 Q HN 0.772 nan 8.270 nan 0.000 0.444 246 A N 0.493 123.308 122.820 -0.010 0.000 2.546 246 A HA 0.396 4.717 4.320 0.002 0.000 0.243 246 A C 1.200 178.779 177.584 -0.008 0.000 1.063 246 A CA 1.037 53.068 52.037 -0.011 0.000 0.757 246 A CB -0.641 18.355 19.000 -0.007 0.000 0.991 246 A HN 1.033 nan 8.150 nan 0.000 0.503 247 G N 0.901 109.696 108.800 -0.008 0.000 2.176 247 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 247 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 247 G C 0.390 175.288 174.900 -0.003 0.000 0.979 247 G CA 0.532 45.627 45.100 -0.007 0.000 0.641 247 G HN 1.201 nan 8.290 nan 0.000 0.530 248 Q N 0.626 120.428 119.800 0.002 0.000 2.289 248 Q HA 0.382 4.723 4.340 0.002 0.000 0.273 248 Q C 0.389 176.406 176.000 0.029 0.000 1.029 248 Q CA -0.185 55.624 55.803 0.011 0.000 0.896 248 Q CB 0.248 28.993 28.738 0.011 0.000 1.182 248 Q HN 0.497 nan 8.270 nan 0.000 0.385 249 R N 4.554 125.075 120.500 0.036 0.000 2.235 249 R HA 0.288 4.629 4.340 0.002 0.000 0.338 249 R C -0.721 175.673 176.300 0.156 0.000 1.087 249 R CA -0.205 55.945 56.100 0.084 0.000 0.948 249 R CB 0.365 30.666 30.300 0.002 0.000 1.099 249 R HN 0.526 nan 8.270 nan 0.000 0.483 250 L N 3.330 124.649 121.223 0.159 0.000 2.276 250 L HA 0.428 4.769 4.340 0.002 0.000 0.286 250 L C 0.647 177.618 176.870 0.167 0.000 1.061 250 L CA -0.506 54.414 54.840 0.134 0.000 0.807 250 L CB 1.106 43.210 42.059 0.075 0.000 1.177 250 L HN 0.415 nan 8.230 nan 0.000 0.429 251 R N 3.741 124.309 120.500 0.114 0.000 2.457 251 R HA 0.656 4.997 4.340 0.002 0.000 0.284 251 R C -1.015 175.201 176.300 -0.141 0.000 1.024 251 R CA -0.544 55.508 56.100 -0.080 0.000 1.025 251 R CB 1.061 31.343 30.300 -0.030 0.000 1.063 251 R HN 0.603 nan 8.270 nan 0.000 0.493 252 I N 4.167 124.579 120.570 -0.264 0.000 2.542 252 I HA 0.216 4.387 4.170 0.002 0.000 0.278 252 I C -0.261 175.729 176.117 -0.211 0.000 1.069 252 I CA -0.569 60.628 61.300 -0.170 0.000 1.100 252 I CB 1.687 39.617 38.000 -0.116 0.000 1.204 252 I HN 0.469 nan 8.210 nan 0.000 0.470 253 K N 3.466 123.769 120.400 -0.161 0.000 2.485 253 K HA 0.174 4.495 4.320 0.002 0.000 0.277 253 K C 1.246 177.768 176.600 -0.129 0.000 0.990 253 K CA 1.104 57.304 56.287 -0.146 0.000 0.994 253 K CB 0.457 32.899 32.500 -0.097 0.000 0.906 253 K HN 0.911 nan 8.250 nan 0.000 0.488 254 G N 2.231 110.950 108.800 -0.135 0.000 2.175 254 G HA2 -0.263 3.698 3.960 0.002 0.000 0.265 254 G HA3 -0.263 3.698 3.960 0.002 0.000 0.265 254 G C 0.408 175.236 174.900 -0.120 0.000 0.979 254 G CA 0.268 45.294 45.100 -0.124 0.000 0.663 254 G HN 0.528 nan 8.290 nan 0.000 0.533 255 K N 0.585 120.904 120.400 -0.135 0.000 2.514 255 K HA 0.334 4.655 4.320 0.002 0.000 0.207 255 K C 1.478 177.985 176.600 -0.156 0.000 1.035 255 K CA 0.501 56.706 56.287 -0.136 0.000 1.113 255 K CB 0.621 33.049 32.500 -0.120 0.000 0.846 255 K HN 0.435 nan 8.250 nan 0.000 0.491 256 G N 0.360 109.088 108.800 -0.120 0.000 2.630 256 G HA2 0.381 4.342 3.960 0.002 0.000 0.223 256 G HA3 0.381 4.342 3.960 0.002 0.000 0.223 256 G C -0.143 174.718 174.900 -0.064 0.000 1.434 256 G CA -0.687 44.368 45.100 -0.075 0.000 1.057 256 G HN 0.098 nan 8.290 nan 0.000 0.570 257 L N -0.014 121.213 121.223 0.007 0.000 2.417 257 L HA 0.334 4.675 4.340 0.002 0.000 0.268 257 L C 0.384 177.273 176.870 0.032 0.000 1.158 257 L CA -0.591 54.261 54.840 0.019 0.000 0.819 257 L CB 1.225 43.327 42.059 0.072 0.000 1.112 257 L HN 0.065 nan 8.230 nan 0.000 0.458 263 T N 2.147 116.395 114.554 -0.510 0.000 2.809 263 T HA 0.613 4.964 4.350 0.002 0.000 0.284 263 T C 0.720 175.186 174.700 -0.389 0.000 0.992 263 T CA -0.219 61.709 62.100 -0.287 0.000 0.957 263 T CB 1.817 70.574 68.868 -0.185 0.000 0.942 263 T HN 0.633 nan 8.240 nan 0.000 0.439 264 G N 2.069 110.828 108.800 -0.068 0.000 2.535 264 G HA2 0.539 4.500 3.960 0.002 0.000 0.282 264 G HA3 0.539 4.500 3.960 0.002 0.000 0.282 264 G C -0.798 174.075 174.900 -0.046 0.000 1.350 264 G CA -0.604 44.532 45.100 0.060 0.000 1.039 264 G HN 0.743 nan 8.290 nan 0.000 0.509 265 D N -1.407 118.967 120.400 -0.044 0.000 2.392 265 D HA 0.510 5.151 4.640 0.002 0.000 0.246 265 D C -0.700 175.452 176.300 -0.248 0.000 1.013 265 D CA -0.359 53.509 54.000 -0.220 0.000 0.993 265 D CB 2.167 42.712 40.800 -0.425 0.000 1.219 265 D HN 0.206 nan 8.370 nan 0.000 0.538 266 L N 0.620 121.628 121.223 -0.358 0.000 2.341 266 L HA 0.530 4.871 4.340 0.002 0.000 0.278 266 L C -1.684 174.963 176.870 -0.373 0.000 1.005 266 L CA -0.433 54.276 54.840 -0.218 0.000 0.818 266 L CB 0.855 42.850 42.059 -0.107 0.000 1.259 266 L HN 0.171 nan 8.230 nan 0.000 0.418 267 F N 4.160 124.149 119.950 0.064 0.000 2.467 267 F HA 0.740 5.268 4.527 0.001 0.000 0.336 267 F C 0.470 176.307 175.800 0.062 0.000 1.123 267 F CA -0.590 57.443 58.000 0.054 0.000 0.964 267 F CB 1.883 40.910 39.000 0.044 0.000 1.136 267 F HN 0.641 nan 8.300 nan 0.000 0.447 268 A N 3.080 126.026 122.820 0.210 0.000 2.260 268 A HA 0.631 4.952 4.320 0.002 0.000 0.308 268 A C -0.653 177.008 177.584 0.127 0.000 1.254 268 A CA -0.644 51.475 52.037 0.137 0.000 0.874 268 A CB 0.531 19.584 19.000 0.088 0.000 1.153 268 A HN 0.812 nan 8.150 nan 0.000 0.527 269 V N 3.522 123.492 119.914 0.093 0.000 2.347 269 V HA 0.573 4.694 4.120 0.002 0.000 0.280 269 V C 0.005 176.116 176.094 0.028 0.000 1.021 269 V CA -0.688 61.646 62.300 0.057 0.000 0.847 269 V CB 0.279 32.125 31.823 0.038 0.000 0.990 269 V HN 0.683 nan 8.190 nan 0.000 0.444 270 I N 5.056 125.637 120.570 0.019 0.000 2.752 270 I HA 0.241 4.412 4.170 0.002 0.000 0.287 270 I C 0.453 176.562 176.117 -0.013 0.000 1.188 270 I CA 0.401 61.700 61.300 -0.001 0.000 1.427 270 I CB 0.674 38.670 38.000 -0.006 0.000 1.365 270 I HN 0.784 nan 8.210 nan 0.000 0.585 271 K N 6.975 127.360 120.400 -0.025 0.000 2.652 271 K HA 0.350 4.671 4.320 0.002 0.000 0.249 271 K C -1.208 175.362 176.600 -0.050 0.000 0.986 271 K CA -0.673 55.595 56.287 -0.032 0.000 0.867 271 K CB 1.012 33.495 32.500 -0.029 0.000 1.201 271 K HN 0.374 nan 8.250 nan 0.000 0.450 272 I N 4.763 125.300 120.570 -0.055 0.000 2.471 272 I HA 0.149 4.320 4.170 0.002 0.000 0.286 272 I C 0.397 176.465 176.117 -0.082 0.000 1.079 272 I CA -0.273 60.978 61.300 -0.080 0.000 1.398 272 I CB 0.736 38.693 38.000 -0.071 0.000 1.403 272 I HN 0.367 nan 8.210 nan 0.000 0.530 276 T N -1.929 112.686 114.554 0.103 0.000 2.814 276 T HA 0.482 4.833 4.350 0.002 0.000 0.284 276 T C 0.023 174.773 174.700 0.083 0.000 0.998 276 T CA -0.816 61.328 62.100 0.073 0.000 0.935 276 T CB 0.002 68.906 68.868 0.060 0.000 1.167 276 T HN 0.416 nan 8.240 nan 0.000 0.545 277 K N 2.309 122.744 120.400 0.058 0.000 2.438 277 K HA 0.112 4.433 4.320 0.002 0.000 0.270 277 K C -1.993 174.661 176.600 0.091 0.000 1.095 277 K CA -0.560 55.761 56.287 0.057 0.000 1.174 277 K CB -0.819 31.706 32.500 0.041 0.000 0.830 277 K HN 0.462 nan 8.250 nan 0.000 0.487 278 P HA 0.089 nan 4.420 nan 0.000 0.272 278 P C -0.702 176.672 177.300 0.123 0.000 1.240 278 P CA -0.375 62.831 63.100 0.178 0.000 0.791 278 P CB 0.711 32.593 31.700 0.303 0.000 0.978 279 D N 0.199 120.664 120.400 0.109 0.000 2.433 279 D HA 0.075 4.716 4.640 0.002 0.000 0.255 279 D C 1.491 177.835 176.300 0.073 0.000 1.226 279 D CA -0.442 53.600 54.000 0.070 0.000 1.015 279 D CB 0.266 41.093 40.800 0.045 0.000 1.091 279 D HN 0.395 nan 8.370 nan 0.000 0.527 280 E N -0.197 120.033 120.200 0.050 0.000 2.038 280 E HA -0.242 4.109 4.350 0.002 0.000 0.195 280 E C 1.609 178.234 176.600 0.042 0.000 1.000 280 E CA 1.155 57.583 56.400 0.045 0.000 0.803 280 E CB -0.022 29.695 29.700 0.028 0.000 0.750 280 E HN 0.176 nan 8.360 nan 0.000 0.448 281 K N 1.443 121.856 120.400 0.020 0.000 2.015 281 K HA -0.220 4.101 4.320 0.002 0.000 0.216 281 K C 1.917 178.510 176.600 -0.012 0.000 1.052 281 K CA 1.978 58.261 56.287 -0.006 0.000 0.937 281 K CB -0.710 31.776 32.500 -0.023 0.000 0.719 281 K HN 0.123 nan 8.250 nan 0.000 0.446 282 A N 0.432 123.257 122.820 0.009 0.000 1.902 282 A HA -0.161 4.160 4.320 0.002 0.000 0.217 282 A C 2.183 179.855 177.584 0.145 0.000 1.181 282 A CA 1.974 54.016 52.037 0.008 0.000 0.623 282 A CB -0.505 18.556 19.000 0.102 0.000 0.818 282 A HN 0.420 nan 8.150 nan 0.000 0.443 283 R N -0.534 120.106 120.500 0.233 0.000 2.066 283 R HA -0.079 4.262 4.340 0.002 0.000 0.232 283 R C 2.212 178.637 176.300 0.208 0.000 1.131 283 R CA 1.390 57.677 56.100 0.312 0.000 0.955 283 R CB -0.462 29.953 30.300 0.192 0.000 0.851 283 R HN 0.744 nan 8.270 nan 0.000 0.432 284 E N 0.740 121.004 120.200 0.107 0.000 2.187 284 E HA -0.235 4.116 4.350 0.002 0.000 0.199 284 E C 1.605 178.230 176.600 0.043 0.000 1.004 284 E CA 1.247 57.684 56.400 0.062 0.000 0.813 284 E CB -0.013 29.705 29.700 0.030 0.000 0.736 284 E HN 0.308 nan 8.360 nan 0.000 0.468 285 L N -1.277 119.944 121.223 -0.002 0.000 2.127 285 L HA -0.061 4.280 4.340 0.002 0.000 0.203 285 L C 2.214 179.069 176.870 -0.025 0.000 1.080 285 L CA 0.690 55.483 54.840 -0.077 0.000 0.768 285 L CB -0.537 41.395 42.059 -0.212 0.000 0.924 285 L HN 0.296 nan 8.230 nan 0.000 0.444 286 W N 0.939 122.260 121.300 0.034 0.000 2.318 286 W HA -0.274 4.387 4.660 0.001 0.000 0.313 286 W C 2.779 179.323 176.519 0.043 0.000 1.221 286 W CA 1.076 58.452 57.345 0.051 0.000 1.266 286 W CB -0.277 29.218 29.460 0.058 0.000 1.150 286 W HN 0.196 nan 8.180 nan 0.000 0.496 287 Q N -0.180 119.786 119.800 0.277 0.000 2.135 287 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 287 Q C 2.067 178.140 176.000 0.122 0.000 0.981 287 Q CA 1.618 57.521 55.803 0.167 0.000 0.856 287 Q CB -0.499 28.309 28.738 0.118 0.000 0.902 287 Q HN 0.522 nan 8.270 nan 0.000 0.425 288 Q N -0.132 119.725 119.800 0.095 0.000 2.230 288 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 288 Q C 1.864 177.905 176.000 0.067 0.000 0.963 288 Q CA 0.585 56.423 55.803 0.059 0.000 0.866 288 Q CB 0.077 28.829 28.738 0.023 0.000 0.931 288 Q HN 0.241 nan 8.270 nan 0.000 0.452 289 L N 0.271 121.555 121.223 0.101 0.000 2.127 289 L HA 0.067 4.408 4.340 0.002 0.000 0.203 289 L C 2.161 179.116 176.870 0.142 0.000 1.080 289 L CA 1.324 56.232 54.840 0.113 0.000 0.768 289 L CB -0.538 41.607 42.059 0.143 0.000 0.924 289 L HN 0.083 nan 8.230 nan 0.000 0.444 290 A N -0.302 122.623 122.820 0.175 0.000 1.908 290 A HA -0.198 4.123 4.320 0.002 0.000 0.218 290 A C 2.427 180.077 177.584 0.111 0.000 1.181 290 A CA 1.994 54.122 52.037 0.151 0.000 0.627 290 A CB -1.135 17.948 19.000 0.138 0.000 0.818 290 A HN 0.521 nan 8.150 nan 0.000 0.445 291 A N -0.291 122.584 122.820 0.091 0.000 1.873 291 A HA 0.195 4.516 4.320 0.002 0.000 0.215 291 A C 2.526 180.147 177.584 0.062 0.000 1.186 291 A CA 2.046 54.123 52.037 0.067 0.000 0.616 291 A CB -1.073 17.960 19.000 0.055 0.000 0.823 291 A HN 1.116 nan 8.150 nan 0.000 0.442 292 A N -0.659 122.197 122.820 0.060 0.000 1.940 292 A HA -0.122 4.199 4.320 0.002 0.000 0.219 292 A C 1.576 179.194 177.584 0.056 0.000 1.176 292 A CA 1.634 53.700 52.037 0.048 0.000 0.631 292 A CB -0.233 18.790 19.000 0.039 0.000 0.814 292 A HN 0.414 nan 8.150 nan 0.000 0.446 293 E N -0.591 119.657 120.200 0.078 0.000 2.496 293 E HA 0.378 4.729 4.350 0.002 0.000 0.202 293 E C 1.345 178.027 176.600 0.137 0.000 1.021 293 E CA 0.496 56.955 56.400 0.098 0.000 1.015 293 E CB 0.052 29.809 29.700 0.096 0.000 1.102 293 E HN 0.535 nan 8.360 nan 0.000 0.452 294 A N 1.210 124.091 122.820 0.102 0.000 2.131 294 A HA -0.157 4.164 4.320 0.002 0.000 0.220 294 A C 2.119 179.757 177.584 0.089 0.000 1.158 294 A CA 1.639 53.730 52.037 0.090 0.000 0.665 294 A CB -0.309 18.729 19.000 0.062 0.000 0.795 294 A HN 0.231 nan 8.150 nan 0.000 0.460 295 S N -1.657 114.104 115.700 0.103 0.000 2.671 295 S HA 0.261 4.732 4.470 0.002 0.000 0.220 295 S C 0.047 174.740 174.600 0.155 0.000 0.951 295 S CA -0.448 57.809 58.200 0.096 0.000 0.932 295 S CB -0.524 62.723 63.200 0.077 0.000 0.777 295 S HN 0.381 nan 8.310 nan 0.000 0.508 296 F N 3.245 123.198 119.950 0.004 0.000 2.385 296 F HA 0.525 5.053 4.527 0.001 0.000 0.360 296 F C -0.542 175.249 175.800 -0.016 0.000 1.122 296 F CA -1.734 56.264 58.000 -0.004 0.000 1.090 296 F CB 1.049 40.050 39.000 0.003 0.000 1.150 296 F HN -0.002 nan 8.300 nan 0.000 0.472 297 D N 9.001 129.093 120.400 -0.513 0.000 2.454 297 D HA 0.327 4.968 4.640 0.002 0.000 0.225 297 D C -1.791 174.014 176.300 -0.825 0.000 1.081 297 D CA -2.348 51.331 54.000 -0.535 0.000 0.864 297 D CB 1.516 42.164 40.800 -0.253 0.000 1.040 297 D HN 0.306 nan 8.370 nan 0.000 0.517 298 P HA 0.004 nan 4.420 nan 0.000 0.214 298 P C 0.421 177.433 177.300 -0.480 0.000 1.162 298 P CA 0.438 63.104 63.100 -0.723 0.000 0.871 298 P CB 0.311 31.706 31.700 -0.508 0.000 0.783 299 R N 0.635 120.849 120.500 -0.477 0.000 4.464 299 R HA 0.126 4.467 4.340 0.002 0.000 0.229 299 R C 1.801 177.835 176.300 -0.443 0.000 1.916 299 R CA -0.093 55.635 56.100 -0.620 0.000 1.601 299 R CB -0.371 29.511 30.300 -0.697 0.000 1.315 299 R HN 0.223 nan 8.270 nan 0.000 0.725 300 K N 0.855 121.057 120.400 -0.330 0.000 2.147 300 K HA -0.153 4.168 4.320 0.002 0.000 0.205 300 K C 1.733 178.243 176.600 -0.150 0.000 1.049 300 K CA 1.852 58.025 56.287 -0.190 0.000 0.936 300 K CB 0.043 32.457 32.500 -0.144 0.000 0.722 300 K HN 0.331 nan 8.250 nan 0.000 0.446 301 T N -1.161 113.246 114.554 -0.245 0.000 2.755 301 T HA -0.186 4.165 4.350 0.002 0.000 0.266 301 T C 0.768 175.531 174.700 0.106 0.000 1.041 301 T CA 1.014 63.028 62.100 -0.143 0.000 1.147 301 T CB -0.352 68.347 68.868 -0.282 0.000 0.847 301 T HN 0.201 nan 8.240 nan 0.000 0.478 302 W N 0.000 121.278 121.300 -0.037 0.000 2.388 302 W HA 0.000 4.661 4.660 0.001 0.000 0.303 302 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 302 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535