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_J DATA FIRST_RESID 200 DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVX XTHTGDLFAV 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 29.751 29.762 -0.018 0.000 1.292 201 P HA 0.193 nan 4.420 nan 0.000 0.268 201 P C 0.426 177.619 177.300 -0.179 0.000 1.204 201 P CA 0.060 63.077 63.100 -0.138 0.000 0.768 201 P CB 1.314 32.916 31.700 -0.162 0.000 0.842 202 L N 0.978 122.008 121.223 -0.321 0.000 2.416 202 L HA 0.196 4.537 4.340 0.003 0.000 0.216 202 L C 0.194 176.641 176.870 -0.705 0.000 1.098 202 L CA 0.318 54.790 54.840 -0.613 0.000 0.840 202 L CB -0.206 41.256 42.059 -0.996 0.000 0.981 202 L HN 0.288 nan 8.230 nan 0.000 0.462 203 F N -0.782 119.174 119.950 0.010 0.000 2.495 203 F HA 0.418 4.947 4.527 0.003 0.000 0.327 203 F C -0.013 175.793 175.800 0.010 0.000 1.103 203 F CA -1.432 56.578 58.000 0.017 0.000 0.949 203 F CB 1.014 40.029 39.000 0.025 0.000 1.142 203 F HN -0.268 nan 8.300 nan 0.000 0.457 204 D N 2.046 122.561 120.400 0.192 0.000 2.193 204 D HA 0.447 5.088 4.640 0.003 0.000 0.249 204 D C -0.709 175.663 176.300 0.120 0.000 1.034 204 D CA -0.283 53.782 54.000 0.108 0.000 0.902 204 D CB 1.152 41.990 40.800 0.064 0.000 1.182 204 D HN 0.435 nan 8.370 nan 0.000 0.436 205 I N 3.379 123.993 120.570 0.073 0.000 2.306 205 I HA 0.197 4.369 4.170 0.003 0.000 0.288 205 I C -0.575 175.556 176.117 0.022 0.000 1.036 205 I CA -0.812 60.519 61.300 0.051 0.000 1.221 205 I CB 1.335 39.355 38.000 0.033 0.000 1.385 205 I HN 0.075 nan 8.210 nan 0.000 0.472 206 V N 6.508 126.439 119.914 0.028 0.000 2.284 206 V HA 0.602 4.724 4.120 0.003 0.000 0.274 206 V C 0.903 176.980 176.094 -0.027 0.000 1.023 206 V CA -0.075 62.223 62.300 -0.004 0.000 0.808 206 V CB 0.236 32.059 31.823 0.001 0.000 1.035 206 V HN 1.099 nan 8.190 nan 0.000 0.445 207 G N 4.295 113.037 108.800 -0.096 0.000 2.561 207 G HA2 -0.336 3.625 3.960 0.003 0.000 0.289 207 G HA3 -0.336 3.625 3.960 0.003 0.000 0.289 207 G C 0.487 175.234 174.900 -0.254 0.000 1.169 207 G CA 0.965 45.930 45.100 -0.224 0.000 0.980 207 G HN 0.795 nan 8.290 nan 0.000 0.550 208 H N 1.898 120.950 119.070 -0.029 0.000 2.539 208 H HA 0.256 4.813 4.556 0.002 0.000 0.269 208 H C 0.871 176.210 175.328 0.019 0.000 0.980 208 H CA 0.216 56.250 56.048 -0.022 0.000 1.152 208 H CB 0.120 29.854 29.762 -0.047 0.000 1.407 208 H HN 0.241 nan 8.280 nan 0.000 0.564 209 N N 0.921 119.700 118.700 0.132 0.000 2.495 209 N HA 0.285 5.027 4.740 0.003 0.000 0.280 209 N C -0.578 175.014 175.510 0.137 0.000 1.168 209 N CA -0.298 52.851 53.050 0.165 0.000 0.978 209 N CB 1.898 40.569 38.487 0.307 0.000 1.191 209 N HN 0.095 nan 8.380 nan 0.000 0.497 210 L N 0.514 121.822 121.223 0.142 0.000 2.322 210 L HA 0.513 4.855 4.340 0.003 0.000 0.269 210 L C 0.185 177.210 176.870 0.258 0.000 1.012 210 L CA -0.644 54.283 54.840 0.145 0.000 0.815 210 L CB 1.519 43.581 42.059 0.004 0.000 1.295 210 L HN 0.326 nan 8.230 nan 0.000 0.438 211 E N 2.313 122.675 120.200 0.271 0.000 2.292 211 E HA 0.583 4.934 4.350 0.003 0.000 0.272 211 E C -1.365 175.377 176.600 0.237 0.000 0.881 211 E CA -0.586 55.968 56.400 0.258 0.000 0.754 211 E CB 3.574 33.371 29.700 0.162 0.000 1.201 211 E HN 0.390 nan 8.360 nan 0.000 0.425 212 I N 1.838 122.522 120.570 0.189 0.000 2.686 212 I HA 0.287 4.459 4.170 0.003 0.000 0.295 212 I C -1.118 175.021 176.117 0.037 0.000 1.114 212 I CA -1.086 60.259 61.300 0.076 0.000 1.038 212 I CB 1.787 39.824 38.000 0.060 0.000 1.238 212 I HN 0.274 nan 8.210 nan 0.000 0.420 213 V N 7.254 127.160 119.914 -0.014 0.000 2.470 213 V HA 0.087 4.209 4.120 0.003 0.000 0.276 213 V C -0.038 176.045 176.094 -0.018 0.000 1.040 213 V CA -0.331 61.961 62.300 -0.013 0.000 1.008 213 V CB 0.983 32.788 31.823 -0.029 0.000 0.990 213 V HN 0.429 nan 8.190 nan 0.000 0.477 214 L N 9.834 131.055 121.223 -0.004 0.000 2.287 214 L HA 0.571 4.912 4.340 0.003 0.000 0.280 214 L C -2.405 174.450 176.870 -0.025 0.000 1.055 214 L CA -2.095 52.740 54.840 -0.008 0.000 0.863 214 L CB 0.883 42.948 42.059 0.010 0.000 1.245 214 L HN 0.373 nan 8.230 nan 0.000 0.432 215 P HA 0.322 nan 4.420 nan 0.000 0.276 215 P C -1.121 176.138 177.300 -0.068 0.000 1.235 215 P CA 0.074 63.144 63.100 -0.051 0.000 0.772 215 P CB 0.848 32.520 31.700 -0.048 0.000 0.871 216 L N 1.381 122.545 121.223 -0.098 0.000 2.393 216 L HA 0.756 5.097 4.340 0.003 0.000 0.260 216 L C 0.167 176.890 176.870 -0.244 0.000 1.002 216 L CA -1.387 53.364 54.840 -0.148 0.000 0.818 216 L CB 2.136 44.122 42.059 -0.123 0.000 1.369 216 L HN 0.265 nan 8.230 nan 0.000 0.412 217 A N 1.648 124.215 122.820 -0.421 0.000 2.322 217 A HA 0.583 4.905 4.320 0.003 0.000 0.269 217 A C -1.962 175.197 177.584 -0.707 0.000 1.094 217 A CA -1.293 50.282 52.037 -0.769 0.000 0.807 217 A CB 0.330 18.430 19.000 -1.500 0.000 1.047 217 A HN 0.599 nan 8.150 nan 0.000 0.487 218 P HA -0.186 nan 4.420 nan 0.000 0.216 218 P C 1.138 178.385 177.300 -0.088 0.000 1.153 218 P CA 2.171 65.167 63.100 -0.174 0.000 0.858 218 P CB -0.142 31.638 31.700 0.134 0.000 0.789 219 W N 0.576 121.901 121.300 0.042 0.000 2.363 219 W HA -0.047 4.615 4.660 0.003 0.000 0.296 219 W C 1.710 178.226 176.519 -0.006 0.000 1.212 219 W CA 0.834 58.176 57.345 -0.005 0.000 1.260 219 W CB -1.699 27.737 29.460 -0.040 0.000 1.131 219 W HN -0.012 nan 8.180 nan 0.000 0.530 220 E N 0.996 121.130 120.200 -0.109 0.000 2.051 220 E HA -0.202 4.149 4.350 0.003 0.000 0.192 220 E C 2.532 179.115 176.600 -0.028 0.000 0.991 220 E CA 1.602 57.981 56.400 -0.035 0.000 0.799 220 E CB -0.496 29.115 29.700 -0.148 0.000 0.748 220 E HN 0.366 nan 8.360 nan 0.000 0.449 221 A N 1.628 124.402 122.820 -0.076 0.000 1.845 221 A HA -0.133 4.189 4.320 0.003 0.000 0.215 221 A C 2.442 180.018 177.584 -0.014 0.000 1.195 221 A CA 1.869 53.879 52.037 -0.045 0.000 0.616 221 A CB -0.906 18.056 19.000 -0.063 0.000 0.832 221 A HN 0.300 nan 8.150 nan 0.000 0.443 222 A N -0.633 122.187 122.820 0.001 0.000 1.908 222 A HA -0.049 4.273 4.320 0.003 0.000 0.218 222 A C 2.129 179.728 177.584 0.025 0.000 1.181 222 A CA 1.702 53.745 52.037 0.010 0.000 0.627 222 A CB -0.536 18.483 19.000 0.032 0.000 0.818 222 A HN 0.487 nan 8.150 nan 0.000 0.445 223 L N -1.882 119.374 121.223 0.054 0.000 2.354 223 L HA 0.319 4.660 4.340 0.003 0.000 0.212 223 L C 1.254 178.146 176.870 0.037 0.000 1.091 223 L CA 0.353 55.223 54.840 0.051 0.000 0.828 223 L CB -0.724 41.384 42.059 0.081 0.000 0.973 223 L HN 0.627 nan 8.230 nan 0.000 0.461 224 G N 0.282 109.103 108.800 0.033 0.000 2.712 224 G HA2 0.195 4.156 3.960 0.003 0.000 0.686 224 G HA3 0.195 4.156 3.960 0.003 0.000 0.686 224 G C -0.744 174.177 174.900 0.034 0.000 1.321 224 G CA -0.451 44.663 45.100 0.023 0.000 0.813 224 G HN 0.637 nan 8.290 nan 0.000 0.599 225 A N 0.608 123.444 122.820 0.027 0.000 2.544 225 A HA 0.776 5.097 4.320 0.003 0.000 0.291 225 A C -0.579 177.019 177.584 0.024 0.000 1.055 225 A CA -0.294 51.762 52.037 0.033 0.000 0.651 225 A CB 0.909 19.939 19.000 0.049 0.000 1.296 225 A HN 1.033 nan 8.150 nan 0.000 0.431 226 K N 0.844 121.259 120.400 0.025 0.000 2.262 226 K HA 0.566 4.888 4.320 0.003 0.000 0.282 226 K C -1.122 175.491 176.600 0.021 0.000 1.066 226 K CA -0.255 56.044 56.287 0.020 0.000 0.901 226 K CB 1.434 33.945 32.500 0.018 0.000 1.089 226 K HN 0.399 nan 8.250 nan 0.000 0.476 227 V N 2.504 122.428 119.914 0.018 0.000 2.680 227 V HA 0.208 4.330 4.120 0.003 0.000 0.309 227 V C -0.045 176.060 176.094 0.018 0.000 1.052 227 V CA -0.875 61.435 62.300 0.017 0.000 0.908 227 V CB 2.285 34.115 31.823 0.012 0.000 1.001 227 V HN 0.737 nan 8.190 nan 0.000 0.431 228 T N 3.880 118.446 114.554 0.019 0.000 2.884 228 T HA 0.504 4.856 4.350 0.003 0.000 0.298 228 T C -0.317 174.398 174.700 0.025 0.000 0.998 228 T CA -0.103 62.011 62.100 0.022 0.000 1.124 228 T CB 1.016 69.897 68.868 0.022 0.000 0.931 228 T HN 0.400 nan 8.240 nan 0.000 0.531 229 V N 6.524 126.459 119.914 0.034 0.000 2.638 229 V HA 0.412 4.533 4.120 0.003 0.000 0.306 229 V C -2.291 173.848 176.094 0.076 0.000 1.052 229 V CA -2.179 60.150 62.300 0.049 0.000 0.885 229 V CB 1.944 33.800 31.823 0.054 0.000 0.999 229 V HN 0.692 nan 8.190 nan 0.000 0.424 230 P HA 0.433 nan 4.420 nan 0.000 0.277 230 P C -0.361 177.113 177.300 0.291 0.000 1.240 230 P CA 0.027 63.218 63.100 0.153 0.000 0.798 230 P CB 1.084 32.859 31.700 0.126 0.000 0.979 231 T N -1.967 112.736 114.554 0.248 0.000 2.716 231 T HA 0.383 4.735 4.350 0.003 0.000 0.286 231 T C 1.189 175.908 174.700 0.031 0.000 1.052 231 T CA -0.814 61.362 62.100 0.125 0.000 1.024 231 T CB 0.261 69.129 68.868 0.000 0.000 1.349 231 T HN 0.090 nan 8.240 nan 0.000 0.525 232 L N 0.042 121.125 121.223 -0.234 0.000 2.131 232 L HA 0.031 4.372 4.340 0.003 0.000 0.210 232 L C 2.061 178.911 176.870 -0.033 0.000 1.092 232 L CA 1.094 55.842 54.840 -0.152 0.000 0.759 232 L CB -0.420 41.505 42.059 -0.223 0.000 0.903 232 L HN 0.557 nan 8.230 nan 0.000 0.435 233 K N 0.156 120.536 120.400 -0.034 0.000 3.844 233 K HA 0.121 4.442 4.320 0.003 0.000 0.187 233 K C 0.499 177.109 176.600 0.016 0.000 1.145 233 K CA -0.097 56.185 56.287 -0.009 0.000 1.712 233 K CB -0.378 32.110 32.500 -0.021 0.000 2.385 233 K HN -0.062 nan 8.250 nan 0.000 0.570 234 E N 1.693 121.900 120.200 0.012 0.000 2.283 234 E HA 0.143 4.494 4.350 0.003 0.000 0.271 234 E C -0.650 175.968 176.600 0.030 0.000 1.031 234 E CA -0.485 55.928 56.400 0.022 0.000 0.868 234 E CB 0.992 30.700 29.700 0.013 0.000 1.094 234 E HN 0.332 nan 8.360 nan 0.000 0.401 235 S N 2.743 118.467 115.700 0.039 0.000 2.549 235 S HA 0.278 4.749 4.470 0.003 0.000 0.286 235 S C 0.486 175.104 174.600 0.030 0.000 1.314 235 S CA -0.511 57.715 58.200 0.045 0.000 1.062 235 S CB -0.097 63.128 63.200 0.042 0.000 0.865 235 S HN 0.492 nan 8.310 nan 0.000 0.498 236 I N 2.513 123.102 120.570 0.031 0.000 2.474 236 I HA 0.279 4.451 4.170 0.003 0.000 0.294 236 I C -0.487 175.641 176.117 0.018 0.000 1.005 236 I CA -1.153 60.157 61.300 0.018 0.000 1.113 236 I CB 1.789 39.794 38.000 0.008 0.000 1.289 236 I HN 0.553 nan 8.210 nan 0.000 0.436 237 L N 7.302 128.533 121.223 0.013 0.000 2.369 237 L HA 0.326 4.668 4.340 0.003 0.000 0.279 237 L C -0.649 176.227 176.870 0.010 0.000 1.108 237 L CA 0.519 55.367 54.840 0.013 0.000 0.852 237 L CB 0.325 42.391 42.059 0.011 0.000 1.169 237 L HN 0.479 nan 8.230 nan 0.000 0.452 238 L N 4.097 125.328 121.223 0.012 0.000 2.334 238 L HA 0.532 4.874 4.340 0.003 0.000 0.272 238 L C -0.156 176.720 176.870 0.011 0.000 1.020 238 L CA -0.463 54.383 54.840 0.010 0.000 0.812 238 L CB 2.049 44.115 42.059 0.013 0.000 1.264 238 L HN 0.637 nan 8.230 nan 0.000 0.439 239 T N 3.264 117.824 114.554 0.010 0.000 2.801 239 T HA 0.386 4.737 4.350 0.003 0.000 0.306 239 T C -0.663 174.045 174.700 0.012 0.000 1.020 239 T CA -0.406 61.701 62.100 0.011 0.000 0.948 239 T CB 0.387 69.260 68.868 0.009 0.000 0.962 239 T HN 0.303 nan 8.240 nan 0.000 0.465 240 V N 9.896 129.818 119.914 0.012 0.000 2.389 240 V HA 0.317 4.439 4.120 0.003 0.000 0.264 240 V C -1.918 174.183 176.094 0.011 0.000 1.049 240 V CA -1.715 60.592 62.300 0.011 0.000 0.932 240 V CB 0.877 32.704 31.823 0.006 0.000 1.011 240 V HN 0.772 nan 8.190 nan 0.000 0.475 241 P HA 0.199 nan 4.420 nan 0.000 0.269 241 P C -2.612 174.693 177.300 0.008 0.000 1.209 241 P CA -1.326 61.781 63.100 0.010 0.000 0.776 241 P CB -0.113 31.594 31.700 0.011 0.000 0.876 242 P HA 0.039 nan 4.420 nan 0.000 0.265 242 P C 0.883 178.182 177.300 -0.001 0.000 1.193 242 P CA 1.214 64.318 63.100 0.006 0.000 0.765 242 P CB 0.032 31.736 31.700 0.007 0.000 0.823 243 G N 1.546 110.341 108.800 -0.008 0.000 2.143 243 G HA2 -0.243 3.719 3.960 0.003 0.000 0.248 243 G HA3 -0.243 3.719 3.960 0.003 0.000 0.248 243 G C 0.321 175.208 174.900 -0.022 0.000 0.991 243 G CA -0.053 45.034 45.100 -0.022 0.000 0.689 243 G HN 0.568 nan 8.290 nan 0.000 0.522 244 S N 0.741 116.433 115.700 -0.014 0.000 2.563 244 S HA 0.346 4.818 4.470 0.003 0.000 0.284 244 S C 0.645 175.235 174.600 -0.017 0.000 1.331 244 S CA -0.002 58.192 58.200 -0.010 0.000 1.047 244 S CB 0.929 64.126 63.200 -0.006 0.000 0.859 244 S HN 0.486 nan 8.310 nan 0.000 0.514 245 Q N 0.764 120.560 119.800 -0.007 0.000 2.205 245 Q HA 0.542 4.883 4.340 0.003 0.000 0.249 245 Q C -0.046 175.951 176.000 -0.004 0.000 0.948 245 Q CA -0.661 55.140 55.803 -0.004 0.000 0.895 245 Q CB 1.330 30.072 28.738 0.008 0.000 1.249 245 Q HN 0.765 nan 8.270 nan 0.000 0.458 246 A N 0.038 122.857 122.820 -0.002 0.000 2.477 246 A HA 0.454 4.775 4.320 0.003 0.000 0.246 246 A C 1.150 178.735 177.584 0.001 0.000 1.078 246 A CA 0.812 52.846 52.037 -0.005 0.000 0.770 246 A CB -0.451 18.547 19.000 -0.003 0.000 1.011 246 A HN 0.959 nan 8.150 nan 0.000 0.494 247 G N 0.580 109.379 108.800 -0.001 0.000 2.245 247 G HA2 -0.304 3.657 3.960 0.003 0.000 0.264 247 G HA3 -0.304 3.657 3.960 0.003 0.000 0.264 247 G C 0.510 175.414 174.900 0.007 0.000 0.985 247 G CA 0.678 45.779 45.100 0.001 0.000 0.625 247 G HN 1.186 nan 8.290 nan 0.000 0.536 248 Q N 0.627 120.434 119.800 0.012 0.000 2.286 248 Q HA 0.351 4.693 4.340 0.003 0.000 0.290 248 Q C 0.296 176.320 176.000 0.040 0.000 1.049 248 Q CA 0.121 55.937 55.803 0.022 0.000 0.923 248 Q CB 0.222 28.972 28.738 0.020 0.000 1.183 248 Q HN 0.512 nan 8.270 nan 0.000 0.383 249 R N 4.396 124.929 120.500 0.056 0.000 2.215 249 R HA 0.330 4.672 4.340 0.003 0.000 0.337 249 R C -0.890 175.517 176.300 0.178 0.000 1.010 249 R CA -0.320 55.848 56.100 0.113 0.000 0.871 249 R CB 0.648 30.983 30.300 0.059 0.000 1.134 249 R HN 0.542 nan 8.270 nan 0.000 0.477 250 L N 3.602 124.923 121.223 0.164 0.000 2.260 250 L HA 0.402 4.744 4.340 0.003 0.000 0.289 250 L C 0.607 177.550 176.870 0.121 0.000 1.057 250 L CA -0.479 54.434 54.840 0.122 0.000 0.811 250 L CB 1.008 43.107 42.059 0.067 0.000 1.184 250 L HN 0.385 nan 8.230 nan 0.000 0.429 251 R N 4.098 124.640 120.500 0.070 0.000 2.490 251 R HA 0.490 4.831 4.340 0.003 0.000 0.280 251 R C -0.753 175.438 176.300 -0.182 0.000 1.077 251 R CA -0.220 55.775 56.100 -0.175 0.000 1.065 251 R CB 0.622 30.847 30.300 -0.126 0.000 1.003 251 R HN 0.595 nan 8.270 nan 0.000 0.470 252 I N 4.569 124.968 120.570 -0.284 0.000 2.623 252 I HA 0.158 4.330 4.170 0.003 0.000 0.275 252 I C -0.485 175.508 176.117 -0.206 0.000 1.108 252 I CA -0.964 60.233 61.300 -0.171 0.000 1.120 252 I CB 1.356 39.292 38.000 -0.106 0.000 1.249 252 I HN 0.481 nan 8.210 nan 0.000 0.500 253 K N 3.570 123.871 120.400 -0.165 0.000 2.518 253 K HA 0.218 4.540 4.320 0.003 0.000 0.276 253 K C 1.313 177.850 176.600 -0.104 0.000 0.974 253 K CA 1.668 57.872 56.287 -0.138 0.000 0.986 253 K CB 0.353 32.801 32.500 -0.086 0.000 0.901 253 K HN 0.731 nan 8.250 nan 0.000 0.497 254 G N 3.191 111.937 108.800 -0.090 0.000 2.302 254 G HA2 -0.297 3.665 3.960 0.003 0.000 0.263 254 G HA3 -0.297 3.665 3.960 0.003 0.000 0.263 254 G C 0.326 175.181 174.900 -0.075 0.000 0.995 254 G CA 0.669 45.729 45.100 -0.067 0.000 0.622 254 G HN 0.560 nan 8.290 nan 0.000 0.538 255 K N 1.810 122.151 120.400 -0.097 0.000 2.745 255 K HA 0.367 4.689 4.320 0.003 0.000 0.223 255 K C 1.382 177.904 176.600 -0.130 0.000 1.057 255 K CA 0.599 56.822 56.287 -0.107 0.000 1.217 255 K CB 0.063 32.504 32.500 -0.099 0.000 0.993 255 K HN 0.523 nan 8.250 nan 0.000 0.478 256 G N 0.010 108.753 108.800 -0.095 0.000 2.773 256 G HA2 0.428 4.390 3.960 0.003 0.000 0.186 256 G HA3 0.428 4.390 3.960 0.003 0.000 0.186 256 G C -0.342 174.523 174.900 -0.059 0.000 1.411 256 G CA -0.718 44.342 45.100 -0.066 0.000 1.054 256 G HN 0.164 nan 8.290 nan 0.000 0.579 257 L N -0.115 121.108 121.223 -0.001 0.000 2.395 257 L HA 0.458 4.799 4.340 0.003 0.000 0.269 257 L C 0.165 177.042 176.870 0.012 0.000 1.133 257 L CA -0.575 54.269 54.840 0.008 0.000 0.812 257 L CB 1.513 43.607 42.059 0.058 0.000 1.125 257 L HN 0.079 nan 8.230 nan 0.000 0.452 262 H N 1.563 120.523 119.070 -0.185 0.000 3.163 262 H HA 0.393 4.950 4.556 0.001 0.000 0.322 262 H C -0.775 174.428 175.328 -0.208 0.000 1.047 262 H CA -0.316 55.551 56.048 -0.301 0.000 1.418 262 H CB 1.778 31.085 29.762 -0.759 0.000 2.016 262 H HN 0.458 nan 8.280 nan 0.000 0.454 263 T N 0.566 115.107 114.554 -0.022 0.000 3.390 263 T HA 0.433 4.785 4.350 0.003 0.000 0.351 263 T C 0.943 175.649 174.700 0.009 0.000 1.759 263 T CA -0.520 61.571 62.100 -0.015 0.000 1.561 263 T CB 0.405 69.253 68.868 -0.033 0.000 1.011 263 T HN 0.610 nan 8.240 nan 0.000 0.689 264 G N 2.116 110.942 108.800 0.042 0.000 2.647 264 G HA2 0.469 4.430 3.960 0.003 0.000 0.271 264 G HA3 0.469 4.430 3.960 0.003 0.000 0.271 264 G C -0.554 174.343 174.900 -0.005 0.000 1.300 264 G CA -0.431 44.710 45.100 0.067 0.000 0.997 264 G HN 0.754 nan 8.290 nan 0.000 0.533 265 D N -1.806 118.575 120.400 -0.033 0.000 2.477 265 D HA 0.462 5.104 4.640 0.003 0.000 0.234 265 D C -0.908 175.248 176.300 -0.239 0.000 1.048 265 D CA -0.974 52.916 54.000 -0.184 0.000 0.959 265 D CB 1.713 42.335 40.800 -0.297 0.000 1.408 265 D HN 0.345 nan 8.370 nan 0.000 0.496 266 L N 0.174 121.227 121.223 -0.283 0.000 2.275 266 L HA 0.537 4.878 4.340 0.003 0.000 0.288 266 L C -1.555 175.148 176.870 -0.279 0.000 1.046 266 L CA -0.394 54.353 54.840 -0.154 0.000 0.805 266 L CB 0.254 42.275 42.059 -0.064 0.000 1.193 266 L HN 0.323 nan 8.230 nan 0.000 0.426 267 F N 4.545 124.531 119.950 0.060 0.000 2.426 267 F HA 0.694 5.223 4.527 0.002 0.000 0.348 267 F C 0.567 176.402 175.800 0.059 0.000 1.124 267 F CA -0.505 57.525 58.000 0.049 0.000 1.008 267 F CB 1.616 40.639 39.000 0.038 0.000 1.139 267 F HN 0.659 nan 8.300 nan 0.000 0.452 268 A N 3.146 126.086 122.820 0.200 0.000 2.301 268 A HA 0.684 5.005 4.320 0.003 0.000 0.298 268 A C -0.645 177.016 177.584 0.128 0.000 1.185 268 A CA -0.625 51.491 52.037 0.132 0.000 0.830 268 A CB 0.475 19.522 19.000 0.079 0.000 1.112 268 A HN 0.753 nan 8.150 nan 0.000 0.508 269 V N 2.278 122.246 119.914 0.090 0.000 2.357 269 V HA 0.510 4.631 4.120 0.003 0.000 0.284 269 V C -0.170 175.942 176.094 0.029 0.000 1.018 269 V CA -1.007 61.328 62.300 0.059 0.000 0.841 269 V CB 0.756 32.604 31.823 0.042 0.000 0.991 269 V HN 0.596 nan 8.190 nan 0.000 0.437 270 I N 4.277 124.859 120.570 0.020 0.000 2.618 270 I HA 0.307 4.479 4.170 0.003 0.000 0.284 270 I C 0.361 176.471 176.117 -0.012 0.000 1.146 270 I CA 0.602 61.902 61.300 -0.000 0.000 1.425 270 I CB 0.477 38.474 38.000 -0.005 0.000 1.383 270 I HN 0.883 nan 8.210 nan 0.000 0.562 271 K N 7.183 127.568 120.400 -0.024 0.000 2.426 271 K HA 0.430 4.751 4.320 0.003 0.000 0.254 271 K C -1.115 175.455 176.600 -0.050 0.000 0.936 271 K CA -0.709 55.559 56.287 -0.032 0.000 0.801 271 K CB 1.669 34.151 32.500 -0.030 0.000 1.139 271 K HN 0.336 nan 8.250 nan 0.000 0.424 272 I N 4.850 125.388 120.570 -0.054 0.000 2.416 272 I HA 0.164 4.336 4.170 0.003 0.000 0.288 272 I C 0.419 176.487 176.117 -0.083 0.000 1.051 272 I CA -0.407 60.846 61.300 -0.078 0.000 1.375 272 I CB 0.941 38.899 38.000 -0.069 0.000 1.407 272 I HN 0.393 nan 8.210 nan 0.000 0.516 276 T N -2.265 112.364 114.554 0.124 0.000 2.726 276 T HA 0.285 4.636 4.350 0.003 0.000 0.294 276 T C 0.500 175.262 174.700 0.103 0.000 1.013 276 T CA -0.609 61.544 62.100 0.089 0.000 0.996 276 T CB 0.527 69.438 68.868 0.071 0.000 1.016 276 T HN 0.696 nan 8.240 nan 0.000 0.529 277 K N 2.022 122.464 120.400 0.071 0.000 2.530 277 K HA 0.049 4.371 4.320 0.003 0.000 0.280 277 K C -2.045 174.620 176.600 0.107 0.000 1.004 277 K CA -1.026 55.303 56.287 0.069 0.000 1.071 277 K CB -0.087 32.439 32.500 0.044 0.000 0.876 277 K HN 0.487 nan 8.250 nan 0.000 0.487 278 P HA 0.105 nan 4.420 nan 0.000 0.285 278 P C -1.137 176.238 177.300 0.126 0.000 1.259 278 P CA -0.575 62.639 63.100 0.189 0.000 0.794 278 P CB 1.010 32.921 31.700 0.351 0.000 0.940 279 D N 0.469 120.926 120.400 0.095 0.000 2.414 279 D HA -0.022 4.620 4.640 0.003 0.000 0.251 279 D C 1.125 177.464 176.300 0.065 0.000 1.252 279 D CA -0.427 53.611 54.000 0.063 0.000 0.999 279 D CB 0.328 41.153 40.800 0.041 0.000 1.093 279 D HN 0.511 nan 8.370 nan 0.000 0.515 280 E N -0.593 119.633 120.200 0.045 0.000 2.130 280 E HA -0.330 4.021 4.350 0.003 0.000 0.196 280 E C 1.608 178.228 176.600 0.034 0.000 0.998 280 E CA 1.578 58.002 56.400 0.040 0.000 0.806 280 E CB 0.050 29.766 29.700 0.026 0.000 0.738 280 E HN 0.342 nan 8.360 nan 0.000 0.459 281 K N 0.823 121.233 120.400 0.016 0.000 1.984 281 K HA -0.085 4.237 4.320 0.003 0.000 0.209 281 K C 1.875 178.462 176.600 -0.021 0.000 1.046 281 K CA 1.832 58.113 56.287 -0.010 0.000 0.934 281 K CB -0.822 31.662 32.500 -0.028 0.000 0.717 281 K HN 0.150 nan 8.250 nan 0.000 0.438 282 A N 0.913 123.727 122.820 -0.011 0.000 1.892 282 A HA -0.209 4.113 4.320 0.003 0.000 0.218 282 A C 2.312 179.933 177.584 0.062 0.000 1.188 282 A CA 2.110 54.123 52.037 -0.039 0.000 0.631 282 A CB -0.696 18.336 19.000 0.054 0.000 0.822 282 A HN 0.450 nan 8.150 nan 0.000 0.447 283 R N -0.592 120.013 120.500 0.174 0.000 2.193 283 R HA -0.116 4.226 4.340 0.003 0.000 0.229 283 R C 2.085 178.479 176.300 0.157 0.000 1.110 283 R CA 1.436 57.679 56.100 0.239 0.000 0.988 283 R CB -0.135 30.259 30.300 0.157 0.000 0.871 283 R HN 0.785 nan 8.270 nan 0.000 0.458 284 E N 0.032 120.277 120.200 0.076 0.000 2.086 284 E HA -0.106 4.246 4.350 0.003 0.000 0.190 284 E C 1.755 178.368 176.600 0.022 0.000 0.975 284 E CA 0.574 56.999 56.400 0.042 0.000 0.813 284 E CB 0.104 29.811 29.700 0.011 0.000 0.768 284 E HN 0.327 nan 8.360 nan 0.000 0.457 285 L N -0.570 120.629 121.223 -0.040 0.000 2.141 285 L HA -0.101 4.241 4.340 0.003 0.000 0.209 285 L C 2.060 178.883 176.870 -0.078 0.000 1.094 285 L CA 0.870 55.636 54.840 -0.122 0.000 0.763 285 L CB -0.398 41.500 42.059 -0.269 0.000 0.908 285 L HN 0.298 nan 8.230 nan 0.000 0.437 286 W N 0.120 121.431 121.300 0.018 0.000 2.436 286 W HA -0.169 4.492 4.660 0.002 0.000 0.284 286 W C 2.807 179.343 176.519 0.027 0.000 1.225 286 W CA 0.410 57.775 57.345 0.033 0.000 1.271 286 W CB 0.004 29.488 29.460 0.041 0.000 1.114 286 W HN 0.151 nan 8.180 nan 0.000 0.559 287 Q N 0.890 120.830 119.800 0.233 0.000 2.016 287 Q HA -0.224 4.117 4.340 0.003 0.000 0.200 287 Q C 2.012 178.076 176.000 0.106 0.000 0.978 287 Q CA 2.104 57.993 55.803 0.144 0.000 0.833 287 Q CB -0.628 28.169 28.738 0.098 0.000 0.895 287 Q HN 0.344 nan 8.270 nan 0.000 0.427 288 Q N -0.491 119.353 119.800 0.073 0.000 2.061 288 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 288 Q C 1.962 177.994 176.000 0.054 0.000 0.984 288 Q CA 1.444 57.273 55.803 0.043 0.000 0.846 288 Q CB -0.322 28.420 28.738 0.007 0.000 0.902 288 Q HN 0.311 nan 8.270 nan 0.000 0.421 289 L N 0.546 121.811 121.223 0.071 0.000 2.131 289 L HA -0.079 4.263 4.340 0.003 0.000 0.210 289 L C 1.949 178.887 176.870 0.114 0.000 1.092 289 L CA 1.818 56.709 54.840 0.085 0.000 0.759 289 L CB -0.785 41.335 42.059 0.100 0.000 0.903 289 L HN 0.151 nan 8.230 nan 0.000 0.435 290 A N -1.708 121.196 122.820 0.139 0.000 2.235 290 A HA 0.291 4.612 4.320 0.003 0.000 0.208 290 A C 2.191 179.830 177.584 0.091 0.000 1.172 290 A CA 1.009 53.122 52.037 0.126 0.000 0.786 290 A CB -0.589 18.488 19.000 0.129 0.000 0.804 290 A HN 0.460 nan 8.150 nan 0.000 0.479 291 A N -0.649 122.215 122.820 0.074 0.000 1.973 291 A HA 0.495 4.817 4.320 0.003 0.000 0.210 291 A C 2.269 179.882 177.584 0.049 0.000 1.200 291 A CA 1.040 53.110 52.037 0.055 0.000 0.707 291 A CB -0.680 18.346 19.000 0.043 0.000 0.862 291 A HN 0.860 nan 8.150 nan 0.000 0.461 292 A N -0.431 122.416 122.820 0.046 0.000 2.067 292 A HA -0.013 4.308 4.320 0.003 0.000 0.219 292 A C 1.223 178.834 177.584 0.044 0.000 1.158 292 A CA 1.363 53.421 52.037 0.035 0.000 0.661 292 A CB -0.098 18.917 19.000 0.025 0.000 0.801 292 A HN 0.321 nan 8.150 nan 0.000 0.452 293 E N -0.966 119.273 120.200 0.065 0.000 2.869 293 E HA 0.343 4.695 4.350 0.003 0.000 0.207 293 E C 0.777 177.453 176.600 0.127 0.000 0.986 293 E CA 0.483 56.937 56.400 0.090 0.000 1.131 293 E CB 0.180 29.925 29.700 0.075 0.000 1.098 293 E HN 0.456 nan 8.360 nan 0.000 0.459 294 A N 0.625 123.500 122.820 0.092 0.000 2.264 294 A HA -0.009 4.312 4.320 0.003 0.000 0.207 294 A C 1.578 179.209 177.584 0.078 0.000 1.196 294 A CA 0.742 52.827 52.037 0.080 0.000 0.778 294 A CB 0.037 19.070 19.000 0.056 0.000 0.779 294 A HN 0.053 nan 8.150 nan 0.000 0.483 295 S N -0.933 114.830 115.700 0.105 0.000 2.751 295 S HA 0.461 4.933 4.470 0.003 0.000 0.247 295 S C -0.759 173.937 174.600 0.159 0.000 1.103 295 S CA -0.576 57.681 58.200 0.095 0.000 1.090 295 S CB -0.455 62.789 63.200 0.073 0.000 0.928 295 S HN 0.402 nan 8.310 nan 0.000 0.502 296 F N 1.901 121.851 119.950 -0.001 0.000 2.520 296 F HA 0.674 5.203 4.527 0.002 0.000 0.322 296 F C -0.936 174.850 175.800 -0.023 0.000 1.103 296 F CA -1.135 56.860 58.000 -0.009 0.000 0.926 296 F CB 1.620 40.618 39.000 -0.004 0.000 1.154 296 F HN 0.058 nan 8.300 nan 0.000 0.453 297 D N 7.589 127.490 120.400 -0.832 0.000 2.464 297 D HA 0.375 5.016 4.640 0.003 0.000 0.243 297 D C -1.872 173.794 176.300 -1.056 0.000 1.104 297 D CA -2.330 51.233 54.000 -0.729 0.000 0.883 297 D CB 1.696 42.291 40.800 -0.341 0.000 1.050 297 D HN 0.320 nan 8.370 nan 0.000 0.524 298 P HA -0.004 nan 4.420 nan 0.000 0.233 298 P C 0.079 177.076 177.300 -0.505 0.000 1.167 298 P CA 0.286 62.960 63.100 -0.711 0.000 0.770 298 P CB 0.492 31.970 31.700 -0.370 0.000 0.837 299 R N -0.077 120.101 120.500 -0.537 0.000 2.886 299 R HA 0.239 4.580 4.340 0.003 0.000 0.306 299 R C 1.451 177.530 176.300 -0.367 0.000 1.300 299 R CA -0.294 55.406 56.100 -0.667 0.000 1.441 299 R CB 0.478 30.216 30.300 -0.937 0.000 1.328 299 R HN -0.000 nan 8.270 nan 0.000 0.629 300 K N 0.494 120.740 120.400 -0.257 0.000 2.002 300 K HA -0.121 4.201 4.320 0.003 0.000 0.209 300 K C 1.116 177.719 176.600 0.005 0.000 1.048 300 K CA 1.985 58.201 56.287 -0.118 0.000 0.930 300 K CB 0.111 32.550 32.500 -0.102 0.000 0.714 300 K HN 0.124 nan 8.250 nan 0.000 0.438 301 T N 0.694 115.278 114.554 0.050 0.000 2.774 301 T HA -0.204 4.147 4.350 0.003 0.000 0.264 301 T C 0.397 175.314 174.700 0.363 0.000 1.037 301 T CA 1.613 63.840 62.100 0.212 0.000 1.152 301 T CB -0.226 68.833 68.868 0.318 0.000 0.842 301 T HN 0.263 nan 8.240 nan 0.000 0.483 302 W N 0.000 121.274 121.300 -0.043 0.000 2.388 302 W HA 0.000 4.661 4.660 0.002 0.000 0.303 302 W CA 0.000 57.322 57.345 -0.039 0.000 1.226 302 W CB 0.000 29.434 29.460 -0.043 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535