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_G DATA FIRST_RESID 200 DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVS KTHTGDLFAV 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 0.000 175.305 175.328 -0.038 0.000 0.993 200 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 200 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 201 P HA 0.188 nan 4.420 nan 0.000 0.268 201 P C 0.893 178.172 177.300 -0.035 0.000 1.204 201 P CA -0.289 62.838 63.100 0.045 0.000 0.768 201 P CB 0.957 32.698 31.700 0.069 0.000 0.842 202 L N 0.756 121.874 121.223 -0.175 0.000 2.354 202 L HA 0.156 4.494 4.340 -0.002 0.000 0.212 202 L C 0.217 176.779 176.870 -0.514 0.000 1.091 202 L CA 0.395 54.968 54.840 -0.444 0.000 0.828 202 L CB -0.148 41.418 42.059 -0.822 0.000 0.973 202 L HN 0.316 nan 8.230 nan 0.000 0.461 203 F N -0.367 119.603 119.950 0.033 0.000 2.458 203 F HA 0.325 4.851 4.527 -0.002 0.000 0.336 203 F C 0.036 175.855 175.800 0.032 0.000 1.114 203 F CA -1.268 56.752 58.000 0.034 0.000 0.987 203 F CB 1.006 40.026 39.000 0.032 0.000 1.130 203 F HN -0.244 nan 8.300 nan 0.000 0.458 204 D N 3.207 123.733 120.400 0.209 0.000 2.232 204 D HA 0.371 5.010 4.640 -0.002 0.000 0.242 204 D C -0.477 175.900 176.300 0.129 0.000 1.093 204 D CA -0.237 53.839 54.000 0.127 0.000 0.845 204 D CB 0.942 41.789 40.800 0.079 0.000 1.124 204 D HN 0.390 nan 8.370 nan 0.000 0.467 205 I N 3.817 124.442 120.570 0.092 0.000 2.337 205 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 205 I C -0.366 175.774 176.117 0.039 0.000 1.046 205 I CA -0.608 60.731 61.300 0.066 0.000 1.324 205 I CB 1.165 39.192 38.000 0.045 0.000 1.409 205 I HN 0.112 nan 8.210 nan 0.000 0.494 206 V N 6.752 126.690 119.914 0.041 0.000 2.305 206 V HA 0.540 4.659 4.120 -0.002 0.000 0.275 206 V C 0.816 176.899 176.094 -0.018 0.000 1.020 206 V CA -0.042 62.266 62.300 0.013 0.000 0.811 206 V CB 0.271 32.109 31.823 0.025 0.000 1.031 206 V HN 1.138 nan 8.190 nan 0.000 0.439 207 G N 3.917 112.660 108.800 -0.094 0.000 2.574 207 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.301 207 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.301 207 G C 0.563 175.274 174.900 -0.315 0.000 1.166 207 G CA 0.726 45.668 45.100 -0.263 0.000 0.971 207 G HN 0.731 nan 8.290 nan 0.000 0.542 208 H N 1.842 120.964 119.070 0.086 0.000 2.586 208 H HA 0.240 4.795 4.556 -0.002 0.000 0.273 208 H C 0.811 176.199 175.328 0.100 0.000 0.997 208 H CA 0.318 56.426 56.048 0.100 0.000 1.177 208 H CB 0.113 29.977 29.762 0.169 0.000 1.471 208 H HN 0.259 nan 8.280 nan 0.000 0.538 209 N N 1.089 119.904 118.700 0.193 0.000 2.476 209 N HA 0.340 5.079 4.740 -0.002 0.000 0.275 209 N C -0.150 175.448 175.510 0.148 0.000 1.190 209 N CA -0.366 52.806 53.050 0.203 0.000 0.977 209 N CB 1.954 40.633 38.487 0.321 0.000 1.200 209 N HN 0.062 nan 8.380 nan 0.000 0.515 210 L N 0.606 121.917 121.223 0.148 0.000 2.342 210 L HA 0.489 4.827 4.340 -0.002 0.000 0.271 210 L C 0.015 177.032 176.870 0.245 0.000 1.008 210 L CA -0.589 54.338 54.840 0.145 0.000 0.818 210 L CB 1.723 43.792 42.059 0.016 0.000 1.296 210 L HN 0.325 nan 8.230 nan 0.000 0.427 211 E N 2.760 123.116 120.200 0.260 0.000 2.272 211 E HA 0.559 4.908 4.350 -0.002 0.000 0.269 211 E C -1.355 175.383 176.600 0.230 0.000 0.877 211 E CA -0.554 55.993 56.400 0.246 0.000 0.755 211 E CB 3.530 33.330 29.700 0.167 0.000 1.192 211 E HN 0.387 nan 8.360 nan 0.000 0.422 212 I N 2.315 122.994 120.570 0.182 0.000 2.647 212 I HA 0.317 4.486 4.170 -0.002 0.000 0.295 212 I C -0.975 175.158 176.117 0.028 0.000 1.078 212 I CA -1.081 60.256 61.300 0.062 0.000 1.048 212 I CB 1.635 39.662 38.000 0.046 0.000 1.239 212 I HN 0.271 nan 8.210 nan 0.000 0.421 213 V N 7.289 127.190 119.914 -0.022 0.000 2.572 213 V HA 0.070 4.189 4.120 -0.002 0.000 0.291 213 V C -0.040 176.041 176.094 -0.022 0.000 1.039 213 V CA -0.303 61.987 62.300 -0.017 0.000 1.055 213 V CB 1.116 32.918 31.823 -0.035 0.000 0.969 213 V HN 0.439 nan 8.190 nan 0.000 0.482 214 L N 9.651 130.870 121.223 -0.007 0.000 2.321 214 L HA 0.569 4.908 4.340 -0.002 0.000 0.272 214 L C -2.398 174.457 176.870 -0.026 0.000 1.050 214 L CA -2.172 52.662 54.840 -0.011 0.000 0.893 214 L CB 1.025 43.087 42.059 0.005 0.000 1.272 214 L HN 0.382 nan 8.230 nan 0.000 0.435 215 P HA 0.295 nan 4.420 nan 0.000 0.276 215 P C -1.131 176.129 177.300 -0.067 0.000 1.235 215 P CA 0.088 63.157 63.100 -0.051 0.000 0.772 215 P CB 0.870 32.542 31.700 -0.047 0.000 0.871 216 L N 1.705 122.870 121.223 -0.098 0.000 2.422 216 L HA 0.687 5.025 4.340 -0.002 0.000 0.264 216 L C 0.306 177.029 176.870 -0.244 0.000 0.984 216 L CA -1.328 53.425 54.840 -0.145 0.000 0.819 216 L CB 2.235 44.223 42.059 -0.119 0.000 1.330 216 L HN 0.294 nan 8.230 nan 0.000 0.410 217 A N 2.815 125.384 122.820 -0.418 0.000 2.351 217 A HA 0.479 4.798 4.320 -0.002 0.000 0.257 217 A C -1.837 175.320 177.584 -0.711 0.000 1.087 217 A CA -1.091 50.478 52.037 -0.779 0.000 0.798 217 A CB 0.100 18.182 19.000 -1.530 0.000 1.033 217 A HN 0.613 nan 8.150 nan 0.000 0.488 218 P HA -0.210 nan 4.420 nan 0.000 0.216 218 P C 1.172 178.383 177.300 -0.147 0.000 1.157 218 P CA 2.268 65.251 63.100 -0.195 0.000 0.880 218 P CB -0.208 31.569 31.700 0.129 0.000 0.791 219 W N 0.729 122.043 121.300 0.023 0.000 2.350 219 W HA -0.070 4.589 4.660 -0.002 0.000 0.289 219 W C 1.600 178.107 176.519 -0.020 0.000 1.215 219 W CA 0.924 58.250 57.345 -0.031 0.000 1.236 219 W CB -1.762 27.650 29.460 -0.081 0.000 1.130 219 W HN 0.029 nan 8.180 nan 0.000 0.541 220 E N 0.822 120.933 120.200 -0.148 0.000 2.107 220 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 220 E C 2.506 179.084 176.600 -0.037 0.000 0.982 220 E CA 1.188 57.565 56.400 -0.039 0.000 0.809 220 E CB -0.387 29.247 29.700 -0.110 0.000 0.756 220 E HN 0.368 nan 8.360 nan 0.000 0.459 221 A N 1.402 124.176 122.820 -0.076 0.000 1.969 221 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 221 A C 2.311 179.884 177.584 -0.019 0.000 1.169 221 A CA 1.481 53.491 52.037 -0.045 0.000 0.635 221 A CB -0.380 18.585 19.000 -0.057 0.000 0.810 221 A HN 0.276 nan 8.150 nan 0.000 0.445 222 A N -0.224 122.594 122.820 -0.004 0.000 1.855 222 A HA 0.113 4.432 4.320 -0.002 0.000 0.213 222 A C 2.106 179.700 177.584 0.016 0.000 1.195 222 A CA 1.288 53.327 52.037 0.004 0.000 0.610 222 A CB -0.547 18.465 19.000 0.020 0.000 0.837 222 A HN 0.424 nan 8.150 nan 0.000 0.444 223 L N -1.162 120.086 121.223 0.042 0.000 2.156 223 L HA 0.236 4.575 4.340 -0.002 0.000 0.208 223 L C 1.314 178.200 176.870 0.027 0.000 1.095 223 L CA 0.576 55.439 54.840 0.038 0.000 0.770 223 L CB -0.907 41.190 42.059 0.064 0.000 0.914 223 L HN 0.656 nan 8.230 nan 0.000 0.439 224 G N -0.514 108.301 108.800 0.025 0.000 2.663 224 G HA2 0.241 4.200 3.960 -0.002 0.000 0.686 224 G HA3 0.241 4.200 3.960 -0.002 0.000 0.686 224 G C -0.996 173.920 174.900 0.026 0.000 1.246 224 G CA -0.545 44.565 45.100 0.017 0.000 0.795 224 G HN 0.539 nan 8.290 nan 0.000 0.627 225 A N 0.564 123.396 122.820 0.021 0.000 2.609 225 A HA 0.897 5.216 4.320 -0.002 0.000 0.291 225 A C -0.584 177.011 177.584 0.019 0.000 1.096 225 A CA -0.578 51.475 52.037 0.026 0.000 0.684 225 A CB 1.533 20.549 19.000 0.027 0.000 1.282 225 A HN 0.975 nan 8.150 nan 0.000 0.412 226 K N 0.726 121.138 120.400 0.021 0.000 2.307 226 K HA 0.631 4.950 4.320 -0.002 0.000 0.263 226 K C -1.340 175.270 176.600 0.018 0.000 0.973 226 K CA -0.454 55.843 56.287 0.016 0.000 0.846 226 K CB 2.027 34.535 32.500 0.015 0.000 1.100 226 K HN 0.375 nan 8.250 nan 0.000 0.438 227 V N 2.219 122.142 119.914 0.015 0.000 2.656 227 V HA 0.263 4.382 4.120 -0.002 0.000 0.307 227 V C -0.257 175.846 176.094 0.016 0.000 1.051 227 V CA -0.894 61.415 62.300 0.015 0.000 0.893 227 V CB 2.240 34.070 31.823 0.011 0.000 0.999 227 V HN 0.743 nan 8.190 nan 0.000 0.426 228 T N 4.244 118.808 114.554 0.017 0.000 2.761 228 T HA 0.460 4.809 4.350 -0.002 0.000 0.296 228 T C -0.209 174.506 174.700 0.024 0.000 0.934 228 T CA -0.110 62.002 62.100 0.019 0.000 1.091 228 T CB 0.846 69.725 68.868 0.019 0.000 0.896 228 T HN 0.383 nan 8.240 nan 0.000 0.515 229 V N 7.591 127.524 119.914 0.032 0.000 2.417 229 V HA 0.421 4.540 4.120 -0.002 0.000 0.291 229 V C -2.024 174.116 176.094 0.076 0.000 1.024 229 V CA -2.228 60.101 62.300 0.048 0.000 0.861 229 V CB 1.599 33.453 31.823 0.052 0.000 0.985 229 V HN 0.694 nan 8.190 nan 0.000 0.436 230 P HA 0.378 nan 4.420 nan 0.000 0.277 230 P C -0.365 177.120 177.300 0.308 0.000 1.240 230 P CA 0.081 63.278 63.100 0.162 0.000 0.798 230 P CB 1.422 33.207 31.700 0.142 0.000 0.979 231 T N -1.806 112.888 114.554 0.234 0.000 2.626 231 T HA 0.384 4.733 4.350 -0.002 0.000 0.279 231 T C 1.110 175.778 174.700 -0.053 0.000 0.983 231 T CA -0.773 61.365 62.100 0.064 0.000 1.059 231 T CB 0.275 69.121 68.868 -0.038 0.000 1.396 231 T HN 0.126 nan 8.240 nan 0.000 0.519 232 L N 0.064 121.127 121.223 -0.267 0.000 2.492 232 L HA 0.230 4.569 4.340 -0.002 0.000 0.223 232 L C 1.664 178.491 176.870 -0.072 0.000 1.132 232 L CA 0.502 55.232 54.840 -0.183 0.000 0.850 232 L CB -0.313 41.599 42.059 -0.246 0.000 0.966 232 L HN 0.502 nan 8.230 nan 0.000 0.454 233 K N 0.095 120.459 120.400 -0.060 0.000 4.485 233 K HA 0.214 4.533 4.320 -0.002 0.000 0.264 233 K C 0.310 176.906 176.600 -0.007 0.000 1.023 233 K CA -0.297 55.970 56.287 -0.032 0.000 1.902 233 K CB -0.240 32.234 32.500 -0.044 0.000 3.087 233 K HN -0.116 nan 8.250 nan 0.000 0.774 234 E N 1.670 121.865 120.200 -0.009 0.000 2.319 234 E HA 0.208 4.557 4.350 -0.002 0.000 0.268 234 E C -0.603 176.005 176.600 0.013 0.000 1.050 234 E CA -0.194 56.208 56.400 0.003 0.000 0.878 234 E CB 0.883 30.581 29.700 -0.003 0.000 1.066 234 E HN 0.114 nan 8.360 nan 0.000 0.406 235 S N 0.992 116.706 115.700 0.024 0.000 2.585 235 S HA 0.357 4.826 4.470 -0.002 0.000 0.273 235 S C 0.371 174.982 174.600 0.019 0.000 1.339 235 S CA -0.477 57.743 58.200 0.032 0.000 1.028 235 S CB -0.071 63.149 63.200 0.033 0.000 0.906 235 S HN 0.530 nan 8.310 nan 0.000 0.528 236 I N -0.324 120.258 120.570 0.020 0.000 2.828 236 I HA 0.676 4.845 4.170 -0.002 0.000 0.302 236 I C -1.043 175.079 176.117 0.010 0.000 1.101 236 I CA -1.215 60.089 61.300 0.008 0.000 1.031 236 I CB 1.193 39.191 38.000 -0.004 0.000 1.231 236 I HN 0.442 nan 8.210 nan 0.000 0.427 237 L N 4.715 125.941 121.223 0.005 0.000 2.281 237 L HA 0.612 4.951 4.340 -0.002 0.000 0.285 237 L C -0.984 175.888 176.870 0.004 0.000 1.074 237 L CA -0.286 54.558 54.840 0.006 0.000 0.817 237 L CB 0.894 42.956 42.059 0.005 0.000 1.168 237 L HN 0.764 nan 8.230 nan 0.000 0.434 238 L N 4.733 125.960 121.223 0.007 0.000 2.322 238 L HA 0.548 4.887 4.340 -0.002 0.000 0.281 238 L C -0.303 176.571 176.870 0.008 0.000 1.014 238 L CA 0.180 55.023 54.840 0.006 0.000 0.815 238 L CB 1.832 43.897 42.059 0.010 0.000 1.247 238 L HN 0.593 nan 8.230 nan 0.000 0.421 239 T N 4.688 119.246 114.554 0.007 0.000 2.733 239 T HA 0.414 4.762 4.350 -0.002 0.000 0.294 239 T C -0.318 174.389 174.700 0.010 0.000 0.956 239 T CA -0.296 61.809 62.100 0.008 0.000 0.987 239 T CB 0.786 69.658 68.868 0.007 0.000 0.920 239 T HN 0.355 nan 8.240 nan 0.000 0.470 240 V N 8.023 127.943 119.914 0.011 0.000 2.368 240 V HA 0.267 4.386 4.120 -0.002 0.000 0.266 240 V C -1.914 174.186 176.094 0.010 0.000 1.045 240 V CA -1.982 60.324 62.300 0.010 0.000 0.899 240 V CB 0.647 32.473 31.823 0.005 0.000 1.006 240 V HN 0.680 nan 8.190 nan 0.000 0.470 241 P HA 0.271 nan 4.420 nan 0.000 0.272 241 P C -2.683 174.621 177.300 0.006 0.000 1.240 241 P CA -1.557 61.549 63.100 0.009 0.000 0.791 241 P CB -0.170 31.536 31.700 0.010 0.000 0.978 242 P HA 0.144 nan 4.420 nan 0.000 0.274 242 P C 0.693 177.991 177.300 -0.004 0.000 1.237 242 P CA 0.528 63.629 63.100 0.002 0.000 0.793 242 P CB 0.098 31.799 31.700 0.002 0.000 0.977 243 G N 0.197 108.990 108.800 -0.011 0.000 2.179 243 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.257 243 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.257 243 G C 0.300 175.190 174.900 -0.016 0.000 1.010 243 G CA 0.118 45.205 45.100 -0.021 0.000 0.736 243 G HN 0.560 nan 8.290 nan 0.000 0.513 244 S N 0.171 115.864 115.700 -0.012 0.000 2.584 244 S HA 0.533 5.002 4.470 -0.002 0.000 0.270 244 S C 0.389 174.981 174.600 -0.012 0.000 1.346 244 S CA -0.104 58.092 58.200 -0.007 0.000 1.018 244 S CB 1.180 64.377 63.200 -0.004 0.000 0.899 244 S HN 0.496 nan 8.310 nan 0.000 0.542 245 Q N 0.123 119.920 119.800 -0.004 0.000 2.433 245 Q HA 0.559 4.898 4.340 -0.002 0.000 0.279 245 Q C -0.601 175.398 176.000 -0.001 0.000 1.105 245 Q CA -0.916 54.886 55.803 -0.002 0.000 0.815 245 Q CB 1.864 30.607 28.738 0.008 0.000 1.403 245 Q HN 0.756 nan 8.270 nan 0.000 0.435 246 A N 0.026 122.845 122.820 -0.002 0.000 2.546 246 A HA 0.403 4.722 4.320 -0.002 0.000 0.243 246 A C 1.196 178.782 177.584 0.003 0.000 1.063 246 A CA 1.278 53.313 52.037 -0.003 0.000 0.757 246 A CB -0.705 18.293 19.000 -0.003 0.000 0.991 246 A HN 1.083 nan 8.150 nan 0.000 0.503 247 G N 0.746 109.547 108.800 0.002 0.000 2.205 247 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.261 247 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.261 247 G C 0.464 175.370 174.900 0.011 0.000 0.980 247 G CA 0.638 45.741 45.100 0.005 0.000 0.632 247 G HN 1.233 nan 8.290 nan 0.000 0.533 248 Q N 0.731 120.540 119.800 0.015 0.000 2.300 248 Q HA 0.376 4.715 4.340 -0.002 0.000 0.280 248 Q C 0.346 176.373 176.000 0.044 0.000 1.033 248 Q CA 0.039 55.858 55.803 0.026 0.000 0.903 248 Q CB 0.239 28.991 28.738 0.023 0.000 1.195 248 Q HN 0.522 nan 8.270 nan 0.000 0.386 249 R N 4.326 124.862 120.500 0.061 0.000 2.229 249 R HA 0.369 4.708 4.340 -0.002 0.000 0.332 249 R C -0.851 175.555 176.300 0.178 0.000 0.989 249 R CA -0.337 55.833 56.100 0.118 0.000 0.842 249 R CB 0.721 31.066 30.300 0.074 0.000 1.119 249 R HN 0.544 nan 8.270 nan 0.000 0.456 250 L N 4.425 125.753 121.223 0.175 0.000 2.282 250 L HA 0.500 4.839 4.340 -0.002 0.000 0.288 250 L C 0.425 177.369 176.870 0.124 0.000 1.033 250 L CA -0.856 54.063 54.840 0.131 0.000 0.807 250 L CB 1.269 43.369 42.059 0.068 0.000 1.209 250 L HN 0.530 nan 8.230 nan 0.000 0.423 251 R N 3.596 124.123 120.500 0.044 0.000 2.457 251 R HA 0.695 5.034 4.340 -0.002 0.000 0.284 251 R C -1.011 175.155 176.300 -0.223 0.000 1.024 251 R CA -0.494 55.434 56.100 -0.287 0.000 1.025 251 R CB 1.200 31.233 30.300 -0.444 0.000 1.063 251 R HN 0.561 nan 8.270 nan 0.000 0.493 252 I N 3.266 123.657 120.570 -0.299 0.000 2.405 252 I HA 0.240 4.409 4.170 -0.002 0.000 0.280 252 I C -0.193 175.792 176.117 -0.219 0.000 1.027 252 I CA -0.866 60.327 61.300 -0.178 0.000 1.161 252 I CB 1.612 39.545 38.000 -0.112 0.000 1.300 252 I HN 0.580 nan 8.210 nan 0.000 0.463 253 K N 4.056 124.356 120.400 -0.168 0.000 2.436 253 K HA 0.226 4.545 4.320 -0.002 0.000 0.275 253 K C 1.212 177.736 176.600 -0.127 0.000 0.999 253 K CA 0.691 56.889 56.287 -0.148 0.000 0.980 253 K CB 0.463 32.906 32.500 -0.094 0.000 0.919 253 K HN 0.913 nan 8.250 nan 0.000 0.484 254 G N 2.084 110.805 108.800 -0.132 0.000 2.175 254 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.265 254 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.265 254 G C 0.444 175.270 174.900 -0.123 0.000 0.979 254 G CA 0.204 45.228 45.100 -0.127 0.000 0.663 254 G HN 0.517 nan 8.290 nan 0.000 0.533 255 K N 0.611 120.932 120.400 -0.131 0.000 2.437 255 K HA 0.328 4.647 4.320 -0.002 0.000 0.205 255 K C 1.466 177.980 176.600 -0.144 0.000 1.026 255 K CA 0.548 56.757 56.287 -0.129 0.000 1.153 255 K CB 0.580 33.012 32.500 -0.113 0.000 0.863 255 K HN 0.466 nan 8.250 nan 0.000 0.502 256 G N 0.272 109.002 108.800 -0.117 0.000 2.606 256 G HA2 0.420 4.379 3.960 -0.002 0.000 0.262 256 G HA3 0.420 4.379 3.960 -0.002 0.000 0.262 256 G C -0.234 174.621 174.900 -0.076 0.000 1.394 256 G CA -0.749 44.304 45.100 -0.079 0.000 1.044 256 G HN 0.088 nan 8.290 nan 0.000 0.553 257 L N -0.307 120.906 121.223 -0.016 0.000 2.439 257 L HA 0.240 4.579 4.340 -0.002 0.000 0.269 257 L C -0.144 176.721 176.870 -0.008 0.000 1.179 257 L CA -0.458 54.380 54.840 -0.002 0.000 0.828 257 L CB 1.333 43.427 42.059 0.058 0.000 1.106 257 L HN 0.011 nan 8.230 nan 0.000 0.467 258 V N 2.243 122.143 119.914 -0.022 0.000 2.270 258 V HA 0.121 4.240 4.120 -0.002 0.000 0.263 258 V C 0.600 176.693 176.094 -0.002 0.000 1.066 258 V CA -0.374 61.902 62.300 -0.041 0.000 0.857 258 V CB 0.489 32.283 31.823 -0.049 0.000 1.099 258 V HN 0.969 nan 8.190 nan 0.000 0.476 259 S N 4.564 120.275 115.700 0.020 0.000 2.596 259 S HA 0.336 4.805 4.470 -0.002 0.000 0.262 259 S C 1.151 175.756 174.600 0.008 0.000 1.218 259 S CA -0.350 57.880 58.200 0.051 0.000 0.998 259 S CB 0.918 64.168 63.200 0.084 0.000 1.060 259 S HN 0.549 nan 8.310 nan 0.000 0.552 260 K N 0.477 120.884 120.400 0.013 0.000 1.973 260 K HA -0.041 4.278 4.320 -0.002 0.000 0.210 260 K C 2.328 178.925 176.600 -0.005 0.000 1.045 260 K CA 1.685 57.974 56.287 0.003 0.000 0.937 260 K CB -0.882 31.624 32.500 0.010 0.000 0.721 260 K HN 0.867 nan 8.250 nan 0.000 0.438 261 T N -1.446 113.105 114.554 -0.004 0.000 3.129 261 T HA -0.010 4.339 4.350 -0.002 0.000 0.251 261 T C 0.259 174.987 174.700 0.046 0.000 1.117 261 T CA 0.079 62.183 62.100 0.007 0.000 1.034 261 T CB -0.141 68.728 68.868 0.001 0.000 0.968 261 T HN 0.219 nan 8.240 nan 0.000 0.526 262 H N -0.252 118.745 119.070 -0.120 0.000 3.079 262 H HA 0.349 4.904 4.556 -0.002 0.000 0.356 262 H C -1.752 173.504 175.328 -0.120 0.000 1.221 262 H CA -0.377 55.591 56.048 -0.133 0.000 1.185 262 H CB 2.171 31.812 29.762 -0.202 0.000 1.882 262 H HN 0.059 nan 8.280 nan 0.000 0.543 263 T N 3.113 117.249 114.554 -0.697 0.000 2.770 263 T HA 0.385 4.734 4.350 -0.002 0.000 0.283 263 T C 0.719 175.051 174.700 -0.613 0.000 0.988 263 T CA -0.135 61.683 62.100 -0.470 0.000 0.957 263 T CB 1.288 69.989 68.868 -0.279 0.000 0.930 263 T HN 0.662 nan 8.240 nan 0.000 0.443 264 G N 2.068 110.745 108.800 -0.205 0.000 2.553 264 G HA2 0.462 4.421 3.960 -0.002 0.000 0.278 264 G HA3 0.462 4.421 3.960 -0.002 0.000 0.278 264 G C -0.706 174.165 174.900 -0.047 0.000 1.349 264 G CA -0.443 44.664 45.100 0.012 0.000 1.037 264 G HN 0.560 nan 8.290 nan 0.000 0.508 265 D N -1.454 118.947 120.400 0.002 0.000 2.414 265 D HA 0.486 5.125 4.640 -0.002 0.000 0.241 265 D C -0.761 175.436 176.300 -0.171 0.000 1.008 265 D CA -0.400 53.496 54.000 -0.174 0.000 1.001 265 D CB 2.255 42.817 40.800 -0.397 0.000 1.277 265 D HN 0.214 nan 8.370 nan 0.000 0.538 266 L N 0.950 122.004 121.223 -0.281 0.000 2.313 266 L HA 0.520 4.859 4.340 -0.002 0.000 0.283 266 L C -1.604 175.087 176.870 -0.299 0.000 1.013 266 L CA -0.329 54.426 54.840 -0.142 0.000 0.816 266 L CB 0.558 42.574 42.059 -0.072 0.000 1.236 266 L HN 0.161 nan 8.230 nan 0.000 0.419 267 F N 4.293 124.283 119.950 0.067 0.000 2.444 267 F HA 0.723 5.249 4.527 -0.002 0.000 0.342 267 F C 0.480 176.318 175.800 0.064 0.000 1.121 267 F CA -0.529 57.504 58.000 0.056 0.000 0.997 267 F CB 1.849 40.877 39.000 0.047 0.000 1.130 267 F HN 0.638 nan 8.300 nan 0.000 0.454 268 A N 3.585 126.518 122.820 0.188 0.000 2.252 268 A HA 0.697 5.015 4.320 -0.002 0.000 0.309 268 A C -0.925 176.728 177.584 0.116 0.000 1.285 268 A CA -0.581 51.529 52.037 0.122 0.000 0.900 268 A CB 0.384 19.429 19.000 0.075 0.000 1.157 268 A HN 0.542 nan 8.150 nan 0.000 0.536 269 V N 5.152 125.118 119.914 0.087 0.000 2.347 269 V HA 0.220 4.339 4.120 -0.002 0.000 0.280 269 V C 0.260 176.370 176.094 0.027 0.000 1.021 269 V CA -0.298 62.038 62.300 0.060 0.000 0.847 269 V CB 0.944 32.796 31.823 0.048 0.000 0.990 269 V HN 0.772 nan 8.190 nan 0.000 0.444 270 I N 5.149 125.731 120.570 0.020 0.000 2.598 270 I HA 0.165 4.334 4.170 -0.002 0.000 0.284 270 I C 0.476 176.586 176.117 -0.011 0.000 1.140 270 I CA 0.479 61.779 61.300 0.000 0.000 1.420 270 I CB 0.288 38.286 38.000 -0.002 0.000 1.387 270 I HN 0.571 nan 8.210 nan 0.000 0.553 271 K N 7.805 128.191 120.400 -0.024 0.000 2.502 271 K HA 0.397 4.716 4.320 -0.002 0.000 0.254 271 K C -0.904 175.667 176.600 -0.049 0.000 0.947 271 K CA -0.759 55.509 56.287 -0.031 0.000 0.834 271 K CB 1.221 33.702 32.500 -0.031 0.000 1.112 271 K HN 0.407 nan 8.250 nan 0.000 0.427 272 I N 5.573 126.112 120.570 -0.052 0.000 2.496 272 I HA 0.084 4.253 4.170 -0.002 0.000 0.285 272 I C 0.695 176.765 176.117 -0.078 0.000 1.080 272 I CA -0.194 61.060 61.300 -0.076 0.000 1.404 272 I CB 0.646 38.608 38.000 -0.063 0.000 1.403 272 I HN 0.435 nan 8.210 nan 0.000 0.539 276 T N -0.738 113.875 114.554 0.098 0.000 3.332 276 T HA 0.211 4.560 4.350 -0.002 0.000 0.367 276 T C 0.343 175.088 174.700 0.076 0.000 1.244 276 T CA -0.146 61.994 62.100 0.067 0.000 0.977 276 T CB -0.138 68.763 68.868 0.056 0.000 1.784 276 T HN 0.494 nan 8.240 nan 0.000 0.553 277 K N 2.336 122.770 120.400 0.056 0.000 2.472 277 K HA 0.141 4.460 4.320 -0.002 0.000 0.280 277 K C -2.141 174.512 176.600 0.088 0.000 1.028 277 K CA -1.115 55.204 56.287 0.054 0.000 1.045 277 K CB 0.340 32.863 32.500 0.037 0.000 0.902 277 K HN 0.334 nan 8.250 nan 0.000 0.478 278 P HA 0.062 nan 4.420 nan 0.000 0.280 278 P C -1.069 176.302 177.300 0.118 0.000 1.244 278 P CA -0.546 62.656 63.100 0.169 0.000 0.784 278 P CB 0.925 32.792 31.700 0.279 0.000 0.913 279 D N 1.071 121.530 120.400 0.098 0.000 2.414 279 D HA -0.026 4.613 4.640 -0.002 0.000 0.251 279 D C 1.203 177.541 176.300 0.064 0.000 1.252 279 D CA -0.352 53.687 54.000 0.064 0.000 0.999 279 D CB 0.349 41.174 40.800 0.042 0.000 1.093 279 D HN 0.390 nan 8.370 nan 0.000 0.515 280 E N 0.194 120.419 120.200 0.043 0.000 2.072 280 E HA -0.379 3.970 4.350 -0.002 0.000 0.218 280 E C 1.723 178.343 176.600 0.033 0.000 1.051 280 E CA 2.599 59.020 56.400 0.035 0.000 0.880 280 E CB -0.204 29.509 29.700 0.020 0.000 0.783 280 E HN 0.379 nan 8.360 nan 0.000 0.473 281 K N 0.143 120.550 120.400 0.013 0.000 2.032 281 K HA -0.088 4.231 4.320 -0.002 0.000 0.209 281 K C 1.949 178.538 176.600 -0.019 0.000 1.048 281 K CA 1.956 58.236 56.287 -0.011 0.000 0.927 281 K CB -0.928 31.552 32.500 -0.033 0.000 0.712 281 K HN 0.272 nan 8.250 nan 0.000 0.441 282 A N 0.628 123.448 122.820 -0.000 0.000 1.933 282 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 282 A C 2.248 179.903 177.584 0.117 0.000 1.175 282 A CA 1.855 53.884 52.037 -0.013 0.000 0.628 282 A CB -0.610 18.431 19.000 0.069 0.000 0.814 282 A HN 0.436 nan 8.150 nan 0.000 0.444 283 R N -0.155 120.465 120.500 0.199 0.000 2.081 283 R HA -0.215 4.123 4.340 -0.002 0.000 0.235 283 R C 2.124 178.534 176.300 0.183 0.000 1.131 283 R CA 1.946 58.202 56.100 0.259 0.000 0.960 283 R CB -0.249 30.147 30.300 0.160 0.000 0.856 283 R HN 0.523 nan 8.270 nan 0.000 0.436 284 E N 0.858 121.112 120.200 0.089 0.000 2.058 284 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 284 E C 1.885 178.507 176.600 0.036 0.000 0.997 284 E CA 1.746 58.177 56.400 0.052 0.000 0.801 284 E CB -0.417 29.292 29.700 0.015 0.000 0.746 284 E HN 0.482 nan 8.360 nan 0.000 0.450 285 L N -1.046 120.162 121.223 -0.025 0.000 2.093 285 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 285 L C 2.416 179.254 176.870 -0.054 0.000 1.085 285 L CA 1.362 56.138 54.840 -0.105 0.000 0.755 285 L CB -0.560 41.352 42.059 -0.245 0.000 0.904 285 L HN 0.272 nan 8.230 nan 0.000 0.435 286 W N 0.117 121.428 121.300 0.018 0.000 2.363 286 W HA -0.229 4.430 4.660 -0.002 0.000 0.296 286 W C 2.847 179.382 176.519 0.028 0.000 1.212 286 W CA 0.695 58.060 57.345 0.034 0.000 1.260 286 W CB -0.132 29.355 29.460 0.044 0.000 1.131 286 W HN 0.148 nan 8.180 nan 0.000 0.530 287 Q N 0.680 120.634 119.800 0.257 0.000 2.050 287 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 287 Q C 2.040 178.108 176.000 0.113 0.000 0.980 287 Q CA 1.977 57.874 55.803 0.156 0.000 0.840 287 Q CB -0.514 28.288 28.738 0.108 0.000 0.898 287 Q HN 0.338 nan 8.270 nan 0.000 0.424 288 Q N -0.535 119.313 119.800 0.079 0.000 2.124 288 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 288 Q C 2.090 178.123 176.000 0.055 0.000 0.977 288 Q CA 1.363 57.193 55.803 0.045 0.000 0.850 288 Q CB -0.106 28.637 28.738 0.008 0.000 0.901 288 Q HN 0.391 nan 8.270 nan 0.000 0.429 289 L N -0.233 121.039 121.223 0.081 0.000 2.093 289 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 289 L C 2.383 179.328 176.870 0.125 0.000 1.085 289 L CA 0.856 55.754 54.840 0.097 0.000 0.755 289 L CB -0.420 41.719 42.059 0.133 0.000 0.904 289 L HN 0.221 nan 8.230 nan 0.000 0.435 290 A N -0.298 122.614 122.820 0.153 0.000 1.969 290 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 290 A C 2.472 180.114 177.584 0.097 0.000 1.169 290 A CA 1.471 53.589 52.037 0.134 0.000 0.635 290 A CB -0.498 18.578 19.000 0.127 0.000 0.810 290 A HN 0.399 nan 8.150 nan 0.000 0.445 291 A N -0.072 122.795 122.820 0.078 0.000 1.897 291 A HA 0.245 4.564 4.320 -0.002 0.000 0.215 291 A C 2.464 180.079 177.584 0.052 0.000 1.181 291 A CA 1.743 53.814 52.037 0.057 0.000 0.620 291 A CB -0.948 18.079 19.000 0.046 0.000 0.821 291 A HN 1.002 nan 8.150 nan 0.000 0.443 292 A N -0.777 122.072 122.820 0.048 0.000 2.019 292 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 292 A C 1.342 178.954 177.584 0.046 0.000 1.164 292 A CA 1.353 53.412 52.037 0.037 0.000 0.644 292 A CB -0.135 18.879 19.000 0.024 0.000 0.805 292 A HN 0.382 nan 8.150 nan 0.000 0.449 293 E N -0.517 119.724 120.200 0.068 0.000 2.723 293 E HA 0.419 4.767 4.350 -0.002 0.000 0.219 293 E C 1.197 177.877 176.600 0.133 0.000 1.060 293 E CA 0.441 56.897 56.400 0.094 0.000 1.291 293 E CB 0.185 29.934 29.700 0.082 0.000 1.265 293 E HN 0.491 nan 8.360 nan 0.000 0.438 294 A N 1.105 123.981 122.820 0.093 0.000 1.940 294 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 294 A C 2.109 179.742 177.584 0.082 0.000 1.176 294 A CA 1.843 53.927 52.037 0.079 0.000 0.631 294 A CB -0.191 18.841 19.000 0.054 0.000 0.814 294 A HN 0.269 nan 8.150 nan 0.000 0.446 295 S N -1.588 114.167 115.700 0.092 0.000 2.671 295 S HA 0.245 4.714 4.470 -0.002 0.000 0.220 295 S C 0.106 174.786 174.600 0.133 0.000 0.951 295 S CA -0.441 57.809 58.200 0.084 0.000 0.932 295 S CB -0.531 62.707 63.200 0.063 0.000 0.777 295 S HN 0.370 nan 8.310 nan 0.000 0.508 296 F N 3.432 123.384 119.950 0.003 0.000 2.421 296 F HA 0.483 5.009 4.527 -0.001 0.000 0.358 296 F C -0.358 175.432 175.800 -0.016 0.000 1.115 296 F CA -1.464 56.533 58.000 -0.004 0.000 1.160 296 F CB 0.648 39.650 39.000 0.003 0.000 1.123 296 F HN -0.023 nan 8.300 nan 0.000 0.508 297 D N 9.118 129.189 120.400 -0.549 0.000 2.472 297 D HA 0.313 4.952 4.640 -0.002 0.000 0.234 297 D C -1.790 174.025 176.300 -0.808 0.000 1.088 297 D CA -2.421 51.255 54.000 -0.540 0.000 0.882 297 D CB 1.556 42.202 40.800 -0.257 0.000 1.037 297 D HN 0.293 nan 8.370 nan 0.000 0.520 298 P HA -0.040 nan 4.420 nan 0.000 0.230 298 P C 0.339 177.351 177.300 -0.481 0.000 1.158 298 P CA 0.455 63.125 63.100 -0.716 0.000 0.769 298 P CB 0.383 31.805 31.700 -0.464 0.000 0.807 299 R N -0.236 119.997 120.500 -0.445 0.000 2.767 299 R HA 0.211 4.550 4.340 -0.002 0.000 0.377 299 R C 1.764 177.937 176.300 -0.211 0.000 1.151 299 R CA -0.282 55.550 56.100 -0.447 0.000 1.046 299 R CB 0.123 30.111 30.300 -0.520 0.000 1.404 299 R HN 0.064 nan 8.270 nan 0.000 0.580 300 K N 0.600 120.883 120.400 -0.196 0.000 2.103 300 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 300 K C 0.997 177.588 176.600 -0.016 0.000 1.048 300 K CA 1.851 58.078 56.287 -0.100 0.000 0.930 300 K CB 0.171 32.606 32.500 -0.110 0.000 0.716 300 K HN 0.055 nan 8.250 nan 0.000 0.444 301 T N 0.518 115.072 114.554 0.000 0.000 2.777 301 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 301 T C 0.518 175.380 174.700 0.269 0.000 1.040 301 T CA 0.922 63.091 62.100 0.116 0.000 1.141 301 T CB -0.132 68.820 68.868 0.140 0.000 0.868 301 T HN 0.228 nan 8.240 nan 0.000 0.444 302 W N 0.000 121.275 121.300 -0.041 0.000 2.388 302 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 302 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 302 W CB 0.000 29.438 29.460 -0.037 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535