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 1kb2_1_B DATA FIRST_RESID 222 DATA SEQUENCE RICGVCGDRA TGFHFNAMTC EGCKGFFRRS MKRKALFTCP FNGDCRITKD DATA SEQUENCE NRRHCQACRL KRCVDIGMMK EFILTDEEVQ RKREM 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 222 R HA 0.000 nan 4.340 nan 0.000 0.208 222 R C 0.000 176.261 176.300 -0.065 0.000 0.893 222 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 222 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 223 I N 1.862 122.397 120.570 -0.057 0.000 2.437 223 I HA 0.227 4.397 4.170 -0.000 0.000 0.298 223 I C 0.408 176.500 176.117 -0.042 0.000 0.984 223 I CA -0.763 60.513 61.300 -0.041 0.000 1.214 223 I CB 1.725 39.707 38.000 -0.029 0.000 1.365 223 I HN 0.492 nan 8.210 nan 0.000 0.469 224 C N 5.682 124.966 119.300 -0.026 0.000 2.638 224 C HA 0.132 4.592 4.460 -0.000 0.000 0.410 224 C C 1.854 176.840 174.990 -0.007 0.000 1.404 224 C CA -0.238 58.773 59.018 -0.011 0.000 1.651 224 C CB -0.713 27.028 27.740 0.001 0.000 2.495 224 C HN 1.045 nan 8.230 nan 0.000 0.606 225 G N 4.517 113.316 108.800 -0.001 0.000 2.586 225 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 225 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 225 G C 1.071 175.979 174.900 0.013 0.000 1.128 225 G CA 1.227 46.332 45.100 0.008 0.000 0.774 225 G HN 0.744 nan 8.290 nan 0.000 0.543 226 V N -0.133 119.790 119.914 0.016 0.000 2.721 226 V HA -0.038 4.081 4.120 -0.000 0.000 0.236 226 V C 2.679 178.768 176.094 -0.007 0.000 1.116 226 V CA 1.448 63.757 62.300 0.015 0.000 1.148 226 V CB 0.260 32.106 31.823 0.038 0.000 0.886 226 V HN 0.604 nan 8.190 nan 0.000 0.490 227 C N -0.266 119.025 119.300 -0.014 0.000 3.070 227 C HA 0.652 5.112 4.460 -0.000 0.000 0.280 227 C C 1.928 176.901 174.990 -0.028 0.000 1.264 227 C CA 0.034 59.033 59.018 -0.031 0.000 1.690 227 C CB -0.108 27.605 27.740 -0.046 0.000 2.049 227 C HN 0.940 nan 8.230 nan 0.000 0.636 228 G N 0.993 109.781 108.800 -0.019 0.000 2.199 228 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.254 228 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.254 228 G C -0.129 174.759 174.900 -0.020 0.000 0.982 228 G CA 0.558 45.646 45.100 -0.020 0.000 0.632 228 G HN 0.628 nan 8.290 nan 0.000 0.529 229 D N 0.104 120.492 120.400 -0.020 0.000 2.335 229 D HA 0.255 4.895 4.640 -0.000 0.000 0.236 229 D C 1.027 177.317 176.300 -0.016 0.000 1.297 229 D CA -0.289 53.700 54.000 -0.019 0.000 0.906 229 D CB 0.261 41.050 40.800 -0.019 0.000 1.164 229 D HN 0.402 nan 8.370 nan 0.000 0.469 230 R N 0.456 120.948 120.500 -0.015 0.000 2.316 230 R HA 0.444 4.784 4.340 -0.000 0.000 0.314 230 R C -0.516 175.778 176.300 -0.010 0.000 1.069 230 R CA -0.631 55.460 56.100 -0.016 0.000 0.959 230 R CB 0.263 30.555 30.300 -0.013 0.000 0.987 230 R HN 0.371 nan 8.270 nan 0.000 0.446 231 A N 2.682 125.490 122.820 -0.019 0.000 2.406 231 A HA 0.094 4.414 4.320 -0.000 0.000 0.243 231 A C 1.066 178.654 177.584 0.006 0.000 1.082 231 A CA 0.206 52.238 52.037 -0.007 0.000 0.786 231 A CB 0.571 19.537 19.000 -0.057 0.000 1.029 231 A HN 0.910 nan 8.150 nan 0.000 0.495 232 T N -1.664 112.934 114.554 0.073 0.000 3.054 232 T HA 0.525 4.875 4.350 -0.000 0.000 0.255 232 T C 0.724 175.453 174.700 0.049 0.000 1.035 232 T CA 0.978 63.133 62.100 0.092 0.000 0.941 232 T CB -0.391 68.573 68.868 0.161 0.000 1.026 232 T HN 2.446 nan 8.240 nan 0.000 0.533 233 G N 0.582 109.346 108.800 -0.060 0.000 2.340 233 G HA2 0.310 4.270 3.960 -0.000 0.000 0.282 233 G HA3 0.310 4.270 3.960 -0.000 0.000 0.282 233 G C -1.523 173.101 174.900 -0.459 0.000 1.312 233 G CA -1.138 43.813 45.100 -0.248 0.000 0.942 233 G HN 0.159 nan 8.290 nan 0.000 0.495 234 F N 1.428 121.165 119.950 -0.355 0.000 2.418 234 F HA 0.637 5.165 4.527 0.000 0.000 0.341 234 F C 0.899 176.283 175.800 -0.694 0.000 1.120 234 F CA 0.414 58.213 58.000 -0.335 0.000 1.232 234 F CB 1.145 40.028 39.000 -0.194 0.000 1.175 234 F HN 0.287 nan 8.300 nan 0.000 0.569 235 H N 3.125 122.308 119.070 0.188 0.000 2.966 235 H HA 0.202 4.758 4.556 -0.000 0.000 0.347 235 H C -0.415 174.977 175.328 0.107 0.000 1.048 235 H CA -1.200 54.848 56.048 0.000 0.000 1.295 235 H CB 1.037 30.855 29.762 0.093 0.000 1.744 235 H HN 0.602 nan 8.280 nan 0.000 0.513 236 F N 0.909 121.042 119.950 0.306 0.000 3.097 236 F HA -0.339 4.188 4.527 -0.000 0.000 0.278 236 F C 1.130 177.137 175.800 0.345 0.000 0.917 236 F CA 1.114 59.330 58.000 0.360 0.000 0.962 236 F CB -1.909 37.188 39.000 0.161 0.000 0.964 236 F HN 0.758 nan 8.300 nan 0.000 0.668 237 N N -1.389 117.549 118.700 0.397 0.000 2.869 237 N HA -0.067 4.673 4.740 -0.000 0.000 0.249 237 N C -0.463 175.219 175.510 0.287 0.000 1.104 237 N CA 0.977 54.206 53.050 0.299 0.000 0.760 237 N CB -1.038 37.713 38.487 0.440 0.000 1.108 237 N HN 1.075 nan 8.380 nan 0.000 0.555 238 A N -0.174 122.897 122.820 0.418 0.000 2.520 238 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 238 A C -0.222 177.517 177.584 0.258 0.000 1.051 238 A CA -0.559 51.700 52.037 0.369 0.000 0.690 238 A CB 1.040 20.133 19.000 0.155 0.000 1.281 238 A HN 0.271 nan 8.150 nan 0.000 0.402 239 M N 2.867 122.469 119.600 0.003 0.000 2.307 239 M HA 0.445 4.925 4.480 -0.000 0.000 0.346 239 M C 0.294 176.569 176.300 -0.041 0.000 1.552 239 M CA 0.931 56.059 55.300 -0.285 0.000 1.116 239 M CB -0.505 31.863 32.600 -0.387 0.000 1.889 239 M HN 1.064 nan 8.290 nan 0.000 0.460 240 T N 2.486 117.080 114.554 0.067 0.000 2.889 240 T HA 0.614 4.964 4.350 -0.000 0.000 0.315 240 T C 0.028 174.807 174.700 0.133 0.000 1.291 240 T CA -0.858 61.315 62.100 0.122 0.000 1.028 240 T CB 0.284 69.255 68.868 0.171 0.000 1.235 240 T HN 0.985 nan 8.240 nan 0.000 0.491 241 C N 1.412 120.742 119.300 0.050 0.000 2.705 241 C HA 0.579 5.039 4.460 -0.000 0.000 0.365 241 C C 2.128 177.089 174.990 -0.047 0.000 1.353 241 C CA 0.267 59.293 59.018 0.015 0.000 2.339 241 C CB 0.082 27.823 27.740 0.002 0.000 2.576 241 C HN 1.160 nan 8.230 nan 0.000 0.716 242 E N 1.142 121.309 120.200 -0.054 0.000 2.072 242 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 242 E C 2.135 178.706 176.600 -0.048 0.000 0.985 242 E CA 2.239 58.579 56.400 -0.100 0.000 0.801 242 E CB -0.806 28.869 29.700 -0.041 0.000 0.750 242 E HN 0.951 nan 8.360 nan 0.000 0.452 243 G N -0.161 108.636 108.800 -0.004 0.000 2.404 243 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 243 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 243 G C 1.844 176.806 174.900 0.104 0.000 1.174 243 G CA 0.915 46.038 45.100 0.038 0.000 0.780 243 G HN 0.443 nan 8.290 nan 0.000 0.537 244 C N 0.322 119.678 119.300 0.094 0.000 2.422 244 C HA 0.061 4.521 4.460 -0.000 0.000 0.279 244 C C 2.739 177.867 174.990 0.231 0.000 1.305 244 C CA 1.040 60.169 59.018 0.185 0.000 1.757 244 C CB -0.571 27.243 27.740 0.123 0.000 1.962 244 C HN 0.624 nan 8.230 nan 0.000 0.499 245 K N 1.179 121.651 120.400 0.120 0.000 1.991 245 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 245 K C 2.141 178.891 176.600 0.249 0.000 1.049 245 K CA 2.114 58.501 56.287 0.166 0.000 0.932 245 K CB -0.687 31.677 32.500 -0.226 0.000 0.717 245 K HN 0.443 nan 8.250 nan 0.000 0.441 246 G N 0.508 109.402 108.800 0.156 0.000 2.422 246 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 246 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 246 G C 1.352 176.321 174.900 0.116 0.000 1.146 246 G CA 0.656 45.840 45.100 0.140 0.000 0.769 246 G HN 0.451 nan 8.290 nan 0.000 0.547 247 F N 0.773 120.770 119.950 0.078 0.000 2.134 247 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 247 F C 2.071 177.927 175.800 0.095 0.000 1.097 247 F CA 1.198 59.240 58.000 0.070 0.000 1.264 247 F CB -0.350 38.683 39.000 0.055 0.000 1.001 247 F HN 0.133 nan 8.300 nan 0.000 0.479 248 F N 1.330 121.137 119.950 -0.239 0.000 2.084 248 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 248 F C 2.829 178.356 175.800 -0.454 0.000 1.111 248 F CA 2.246 60.031 58.000 -0.359 0.000 1.224 248 F CB -0.779 38.094 39.000 -0.210 0.000 0.991 248 F HN -0.071 nan 8.300 nan 0.000 0.471 249 R N 0.302 120.624 120.500 -0.297 0.000 2.091 249 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 249 R C 2.451 178.562 176.300 -0.316 0.000 1.136 249 R CA 1.738 57.606 56.100 -0.385 0.000 0.959 249 R CB -0.286 29.960 30.300 -0.089 0.000 0.856 249 R HN 0.262 nan 8.270 nan 0.000 0.437 250 R N -0.134 120.221 120.500 -0.242 0.000 2.073 250 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 250 R C 2.512 178.648 176.300 -0.272 0.000 1.134 250 R CA 1.831 57.814 56.100 -0.196 0.000 0.952 250 R CB -0.247 29.988 30.300 -0.108 0.000 0.850 250 R HN 0.219 nan 8.270 nan 0.000 0.433 251 S N 0.801 116.237 115.700 -0.441 0.000 2.359 251 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 251 S C 1.966 176.325 174.600 -0.403 0.000 1.038 251 S CA 1.389 59.345 58.200 -0.407 0.000 1.051 251 S CB -0.139 62.733 63.200 -0.547 0.000 0.944 251 S HN 0.208 nan 8.310 nan 0.000 0.433 252 M N 1.364 120.637 119.600 -0.546 0.000 2.202 252 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 252 M C 1.705 177.821 176.300 -0.307 0.000 1.063 252 M CA 1.369 56.381 55.300 -0.480 0.000 1.097 252 M CB -1.159 31.030 32.600 -0.685 0.000 1.382 252 M HN 0.271 nan 8.290 nan 0.000 0.413 253 K N -0.500 119.744 120.400 -0.261 0.000 2.504 253 K HA -0.064 4.256 4.320 -0.000 0.000 0.195 253 K C 1.838 178.358 176.600 -0.133 0.000 1.036 253 K CA 0.513 56.704 56.287 -0.159 0.000 0.984 253 K CB 0.118 32.548 32.500 -0.117 0.000 0.788 253 K HN 0.283 nan 8.250 nan 0.000 0.488 254 R N 0.391 120.794 120.500 -0.162 0.000 2.509 254 R HA 0.043 4.383 4.340 -0.000 0.000 0.297 254 R C 0.054 176.254 176.300 -0.166 0.000 0.951 254 R CA 0.119 56.138 56.100 -0.135 0.000 1.103 254 R CB 0.395 30.626 30.300 -0.115 0.000 1.283 254 R HN -0.147 nan 8.270 nan 0.000 0.534 255 K N -1.164 119.116 120.400 -0.200 0.000 3.577 255 K HA -0.229 4.091 4.320 -0.000 0.000 0.300 255 K C 0.119 176.551 176.600 -0.281 0.000 1.235 255 K CA 1.194 57.354 56.287 -0.211 0.000 1.028 255 K CB -2.128 30.280 32.500 -0.153 0.000 1.306 255 K HN 0.419 nan 8.250 nan 0.000 0.432 256 A N 1.469 124.095 122.820 -0.323 0.000 2.517 256 A HA 0.011 4.331 4.320 -0.000 0.000 0.286 256 A C 0.426 177.559 177.584 -0.753 0.000 0.908 256 A CA 0.914 52.644 52.037 -0.513 0.000 1.089 256 A CB -0.429 18.240 19.000 -0.551 0.000 0.754 256 A HN 0.285 nan 8.150 nan 0.000 0.410 257 L N 3.014 123.875 121.223 -0.604 0.000 2.309 257 L HA 0.713 5.053 4.340 -0.000 0.000 0.282 257 L C -0.385 176.169 176.870 -0.526 0.000 1.036 257 L CA -0.417 54.144 54.840 -0.465 0.000 0.806 257 L CB 1.249 43.181 42.059 -0.212 0.000 1.220 257 L HN 0.636 nan 8.230 nan 0.000 0.429 258 F N -0.203 119.769 119.950 0.036 0.000 2.579 258 F HA 0.740 5.267 4.527 -0.000 0.000 0.324 258 F C 0.511 176.338 175.800 0.045 0.000 1.058 258 F CA -0.863 57.170 58.000 0.054 0.000 0.944 258 F CB 2.226 41.284 39.000 0.096 0.000 1.245 258 F HN 0.408 nan 8.300 nan 0.000 0.477 259 T N -2.279 112.435 114.554 0.266 0.000 2.916 259 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 259 T C -1.103 173.679 174.700 0.138 0.000 1.064 259 T CA -0.928 61.262 62.100 0.149 0.000 1.011 259 T CB 1.482 70.402 68.868 0.086 0.000 1.152 259 T HN 0.843 nan 8.240 nan 0.000 0.510 260 C N 2.785 122.148 119.300 0.106 0.000 2.295 260 C HA 0.639 5.099 4.460 -0.000 0.000 0.331 260 C C -1.326 173.675 174.990 0.018 0.000 1.280 260 C CA -1.534 57.552 59.018 0.113 0.000 1.746 260 C CB 0.157 27.992 27.740 0.159 0.000 2.328 260 C HN 0.860 nan 8.230 nan 0.000 0.521 261 P HA 0.094 nan 4.420 nan 0.000 0.237 261 P C -0.141 176.731 177.300 -0.713 0.000 1.178 261 P CA 1.101 63.906 63.100 -0.491 0.000 0.766 261 P CB 0.055 31.316 31.700 -0.732 0.000 0.876 262 F N -1.945 118.007 119.950 0.005 0.000 2.914 262 F HA 0.326 4.853 4.527 -0.000 0.000 0.151 262 F C 1.893 177.697 175.800 0.006 0.000 1.533 262 F CA -0.583 57.418 58.000 0.001 0.000 0.998 262 F CB -0.994 38.004 39.000 -0.003 0.000 1.957 262 F HN -0.433 nan 8.300 nan 0.000 0.325 263 N N -0.747 118.120 118.700 0.279 0.000 2.176 263 N HA 0.289 5.028 4.740 -0.000 0.000 0.187 263 N C 0.960 176.537 175.510 0.111 0.000 1.043 263 N CA 1.804 54.938 53.050 0.140 0.000 0.851 263 N CB -0.215 38.332 38.487 0.099 0.000 1.018 263 N HN 0.712 nan 8.380 nan 0.000 0.436 264 G N -0.351 108.515 108.800 0.111 0.000 2.598 264 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.221 264 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.221 264 G C -1.156 173.781 174.900 0.062 0.000 1.019 264 G CA 0.138 45.291 45.100 0.088 0.000 0.912 264 G HN 0.433 nan 8.290 nan 0.000 0.574 265 D N -0.223 120.206 120.400 0.048 0.000 3.784 265 D HA 0.125 4.765 4.640 -0.000 0.000 0.261 265 D C 0.287 176.578 176.300 -0.016 0.000 1.391 265 D CA -0.224 53.787 54.000 0.019 0.000 0.797 265 D CB -0.894 39.915 40.800 0.016 0.000 1.391 265 D HN 0.126 nan 8.370 nan 0.000 0.734 266 C N 0.737 120.016 119.300 -0.035 0.000 2.676 266 C HA 0.687 5.147 4.460 -0.000 0.000 0.416 266 C C 1.362 176.304 174.990 -0.081 0.000 1.299 266 C CA -0.383 58.567 59.018 -0.114 0.000 2.048 266 C CB -0.264 27.377 27.740 -0.165 0.000 2.713 266 C HN 0.648 nan 8.230 nan 0.000 0.624 267 R N 3.454 123.899 120.500 -0.092 0.000 2.220 267 R HA 0.444 4.784 4.340 -0.000 0.000 0.340 267 R C -0.215 176.042 176.300 -0.071 0.000 1.076 267 R CA -0.215 55.846 56.100 -0.064 0.000 0.920 267 R CB -0.377 29.888 30.300 -0.058 0.000 1.062 267 R HN 0.689 nan 8.270 nan 0.000 0.469 268 I N 3.336 123.870 120.570 -0.059 0.000 2.598 268 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 268 I C 1.112 177.193 176.117 -0.059 0.000 1.140 268 I CA 0.480 61.740 61.300 -0.067 0.000 1.420 268 I CB 0.597 38.561 38.000 -0.061 0.000 1.387 268 I HN 0.820 nan 8.210 nan 0.000 0.553 269 T N 2.292 116.806 114.554 -0.067 0.000 2.907 269 T HA 0.343 4.693 4.350 -0.000 0.000 0.290 269 T C 0.826 175.488 174.700 -0.063 0.000 1.066 269 T CA -0.897 61.169 62.100 -0.056 0.000 1.012 269 T CB 2.491 71.329 68.868 -0.049 0.000 1.184 269 T HN 0.653 nan 8.240 nan 0.000 0.522 270 K N 0.211 120.581 120.400 -0.051 0.000 2.097 270 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 270 K C 1.075 177.634 176.600 -0.069 0.000 1.049 270 K CA 2.027 58.281 56.287 -0.054 0.000 0.933 270 K CB -0.365 32.111 32.500 -0.039 0.000 0.717 270 K HN 0.625 nan 8.250 nan 0.000 0.442 271 D N 0.388 120.752 120.400 -0.060 0.000 2.087 271 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 271 D C 1.665 177.904 176.300 -0.102 0.000 0.980 271 D CA 1.804 55.767 54.000 -0.062 0.000 0.849 271 D CB -0.397 40.385 40.800 -0.030 0.000 1.001 271 D HN 0.447 nan 8.370 nan 0.000 0.452 272 N N 0.792 119.448 118.700 -0.072 0.000 2.025 272 N HA -0.271 4.469 4.740 -0.000 0.000 0.194 272 N C 1.462 176.821 175.510 -0.252 0.000 1.044 272 N CA 1.895 54.896 53.050 -0.081 0.000 0.851 272 N CB -0.240 38.267 38.487 0.034 0.000 1.036 272 N HN 0.102 nan 8.380 nan 0.000 0.422 273 R N 0.036 120.431 120.500 -0.175 0.000 2.715 273 R HA -0.388 3.951 4.340 -0.000 0.000 0.087 273 R C 1.690 177.817 176.300 -0.288 0.000 0.517 273 R CA 2.605 58.582 56.100 -0.205 0.000 0.258 273 R CB -1.065 29.130 30.300 -0.176 0.000 0.580 273 R HN 0.675 nan 8.270 nan 0.000 0.240 274 R N -0.505 119.782 120.500 -0.354 0.000 2.334 274 R HA 0.010 4.350 4.340 -0.000 0.000 0.220 274 R C 0.811 176.936 176.300 -0.291 0.000 0.917 274 R CA 1.194 57.078 56.100 -0.360 0.000 1.073 274 R CB -0.032 30.083 30.300 -0.308 0.000 1.056 274 R HN 0.627 nan 8.270 nan 0.000 0.506 275 H N -1.133 117.873 119.070 -0.108 0.000 2.535 275 H HA 0.114 4.670 4.556 -0.000 0.000 0.273 275 H C -0.115 175.216 175.328 0.005 0.000 0.983 275 H CA 0.272 56.301 56.048 -0.032 0.000 1.238 275 H CB 0.541 30.308 29.762 0.007 0.000 1.412 275 H HN 0.126 nan 8.280 nan 0.000 0.562 276 C N 2.089 121.401 119.300 0.020 0.000 2.455 276 C HA 0.153 4.613 4.460 -0.000 0.000 0.321 276 C C 1.188 176.069 174.990 -0.182 0.000 1.102 276 C CA -0.650 58.374 59.018 0.010 0.000 1.413 276 C CB 0.289 28.082 27.740 0.088 0.000 1.952 276 C HN 0.491 nan 8.230 nan 0.000 0.428 277 Q N 2.997 122.611 119.800 -0.309 0.000 2.049 277 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 277 Q C 2.329 178.215 176.000 -0.191 0.000 0.971 277 Q CA 1.647 57.080 55.803 -0.617 0.000 0.833 277 Q CB -0.365 27.498 28.738 -1.458 0.000 0.896 277 Q HN 0.899 nan 8.270 nan 0.000 0.434 278 A N 1.159 124.016 122.820 0.062 0.000 1.873 278 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 278 A C 2.531 180.234 177.584 0.198 0.000 1.193 278 A CA 1.702 53.919 52.037 0.300 0.000 0.629 278 A CB -1.189 17.966 19.000 0.258 0.000 0.826 278 A HN 0.481 nan 8.150 nan 0.000 0.447 279 C N -1.508 117.858 119.300 0.110 0.000 2.422 279 C HA -0.025 4.435 4.460 -0.000 0.000 0.279 279 C C 2.831 177.859 174.990 0.062 0.000 1.305 279 C CA 1.117 60.182 59.018 0.079 0.000 1.757 279 C CB -1.307 26.460 27.740 0.045 0.000 1.962 279 C HN 0.678 nan 8.230 nan 0.000 0.499 280 R N 0.301 120.806 120.500 0.008 0.000 2.062 280 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 280 R C 2.159 178.578 176.300 0.198 0.000 1.136 280 R CA 1.422 57.510 56.100 -0.020 0.000 0.948 280 R CB -0.553 29.549 30.300 -0.330 0.000 0.845 280 R HN 0.432 nan 8.270 nan 0.000 0.430 281 L N 1.746 123.209 121.223 0.399 0.000 2.079 281 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 281 L C 2.286 179.354 176.870 0.331 0.000 1.081 281 L CA 1.849 57.018 54.840 0.547 0.000 0.752 281 L CB -0.398 42.023 42.059 0.602 0.000 0.896 281 L HN 0.127 nan 8.230 nan 0.000 0.433 282 K N -0.522 120.021 120.400 0.238 0.000 1.965 282 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 282 K C 2.353 179.037 176.600 0.140 0.000 1.046 282 K CA 1.695 58.080 56.287 0.164 0.000 0.944 282 K CB -0.290 32.283 32.500 0.123 0.000 0.726 282 K HN 0.140 nan 8.250 nan 0.000 0.441 283 R N 0.917 121.484 120.500 0.111 0.000 2.153 283 R HA -0.202 4.138 4.340 -0.000 0.000 0.252 283 R C 2.105 178.458 176.300 0.089 0.000 1.158 283 R CA 2.213 58.361 56.100 0.080 0.000 0.975 283 R CB -1.217 29.116 30.300 0.054 0.000 0.871 283 R HN 0.443 nan 8.270 nan 0.000 0.450 284 C N -1.105 118.280 119.300 0.143 0.000 2.388 284 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 284 C C 2.661 177.678 174.990 0.045 0.000 1.210 284 C CA 1.221 60.307 59.018 0.114 0.000 1.743 284 C CB -0.905 27.008 27.740 0.287 0.000 2.047 284 C HN 0.461 nan 8.230 nan 0.000 0.458 285 V N 0.915 120.912 119.914 0.137 0.000 2.407 285 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 285 V C 1.790 177.916 176.094 0.053 0.000 1.055 285 V CA 2.274 64.636 62.300 0.103 0.000 1.049 285 V CB -0.810 31.103 31.823 0.150 0.000 0.662 285 V HN 0.488 nan 8.190 nan 0.000 0.455 286 D N 0.325 120.760 120.400 0.059 0.000 2.309 286 D HA -0.079 4.560 4.640 -0.000 0.000 0.212 286 D C 1.542 177.860 176.300 0.030 0.000 0.968 286 D CA 1.138 55.163 54.000 0.042 0.000 0.882 286 D CB -0.130 40.697 40.800 0.045 0.000 0.918 286 D HN 0.721 nan 8.370 nan 0.000 0.503 287 I N -5.458 115.126 120.570 0.024 0.000 3.974 287 I HA 0.489 4.659 4.170 -0.000 0.000 0.334 287 I C 1.243 177.371 176.117 0.018 0.000 1.437 287 I CA 0.040 61.353 61.300 0.023 0.000 1.113 287 I CB 0.692 38.708 38.000 0.027 0.000 1.063 287 I HN -0.013 nan 8.210 nan 0.000 0.400 288 G N 1.585 110.382 108.800 -0.004 0.000 2.352 288 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.204 288 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.204 288 G C 0.275 175.132 174.900 -0.072 0.000 1.004 288 G CA -0.182 44.909 45.100 -0.015 0.000 0.648 288 G HN 0.286 nan 8.290 nan 0.000 0.491 289 M N 1.634 121.136 119.600 -0.163 0.000 2.408 289 M HA 0.285 4.765 4.480 -0.000 0.000 0.363 289 M C 0.426 176.557 176.300 -0.282 0.000 1.636 289 M CA 1.042 56.109 55.300 -0.388 0.000 1.029 289 M CB 0.171 32.147 32.600 -1.040 0.000 2.068 289 M HN 0.267 nan 8.290 nan 0.000 0.466 290 M N 4.121 123.632 119.600 -0.148 0.000 2.088 290 M HA 0.160 4.640 4.480 -0.000 0.000 0.346 290 M C 1.358 177.746 176.300 0.147 0.000 1.111 290 M CA -0.331 54.903 55.300 -0.109 0.000 1.017 290 M CB 1.479 33.748 32.600 -0.552 0.000 1.568 290 M HN 0.586 nan 8.290 nan 0.000 0.445 291 K N 1.525 122.071 120.400 0.243 0.000 2.286 291 K HA -0.202 4.118 4.320 -0.000 0.000 0.203 291 K C 0.491 177.144 176.600 0.088 0.000 1.045 291 K CA 1.829 58.178 56.287 0.103 0.000 0.935 291 K CB 0.076 32.534 32.500 -0.070 0.000 0.737 291 K HN 0.592 nan 8.250 nan 0.000 0.460 292 E N 0.657 120.874 120.200 0.028 0.000 2.204 292 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 292 E C 1.303 178.101 176.600 0.330 0.000 0.989 292 E CA 1.064 57.517 56.400 0.089 0.000 0.824 292 E CB -0.264 29.442 29.700 0.010 0.000 0.756 292 E HN 0.461 nan 8.360 nan 0.000 0.477 293 F N 0.362 120.456 119.950 0.241 0.000 2.802 293 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 293 F C 0.588 176.612 175.800 0.373 0.000 1.168 293 F CA -0.520 57.643 58.000 0.271 0.000 1.433 293 F CB 0.138 39.316 39.000 0.297 0.000 1.115 293 F HN -0.100 nan 8.300 nan 0.000 0.582 294 I N 2.073 122.962 120.570 0.532 0.000 2.474 294 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 294 I C 0.241 176.508 176.117 0.250 0.000 1.048 294 I CA -0.441 61.114 61.300 0.425 0.000 1.383 294 I CB 0.920 39.019 38.000 0.165 0.000 1.412 294 I HN -0.115 nan 8.210 nan 0.000 0.531 295 L N 5.604 126.954 121.223 0.213 0.000 2.410 295 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 295 L C 0.936 177.859 176.870 0.087 0.000 1.144 295 L CA -0.091 54.827 54.840 0.129 0.000 0.863 295 L CB 0.639 42.759 42.059 0.103 0.000 1.140 295 L HN 0.712 nan 8.230 nan 0.000 0.463 296 T N -1.288 113.307 114.554 0.068 0.000 2.930 296 T HA -0.004 4.345 4.350 -0.000 0.000 0.306 296 T C 1.045 175.763 174.700 0.030 0.000 1.045 296 T CA -0.784 61.341 62.100 0.042 0.000 1.134 296 T CB 0.870 69.760 68.868 0.037 0.000 0.961 296 T HN 0.520 nan 8.240 nan 0.000 0.545 297 D N 2.545 122.956 120.400 0.017 0.000 2.191 297 D HA -0.189 4.450 4.640 -0.000 0.000 0.195 297 D C 2.311 178.620 176.300 0.015 0.000 1.003 297 D CA 2.116 56.123 54.000 0.013 0.000 0.867 297 D CB -0.604 40.198 40.800 0.003 0.000 0.926 297 D HN 0.959 nan 8.370 nan 0.000 0.450 298 E N 1.602 121.811 120.200 0.015 0.000 2.015 298 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 298 E C 1.955 178.566 176.600 0.018 0.000 0.991 298 E CA 1.457 57.865 56.400 0.015 0.000 0.802 298 E CB -0.921 28.788 29.700 0.014 0.000 0.759 298 E HN 0.515 nan 8.360 nan 0.000 0.447 299 E N 0.140 120.355 120.200 0.025 0.000 2.077 299 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 299 E C 2.290 178.906 176.600 0.027 0.000 0.989 299 E CA 1.197 57.613 56.400 0.027 0.000 0.800 299 E CB -0.142 29.579 29.700 0.035 0.000 0.746 299 E HN 0.357 nan 8.360 nan 0.000 0.452 300 V N 1.288 121.221 119.914 0.032 0.000 2.720 300 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 300 V C 2.184 178.293 176.094 0.024 0.000 1.082 300 V CA 1.708 64.027 62.300 0.032 0.000 1.101 300 V CB -0.401 31.443 31.823 0.035 0.000 0.693 300 V HN 0.194 nan 8.190 nan 0.000 0.479 301 Q N 0.627 120.438 119.800 0.019 0.000 2.123 301 Q HA 0.038 4.378 4.340 -0.000 0.000 0.193 301 Q C 2.435 178.443 176.000 0.013 0.000 0.981 301 Q CA 2.157 57.969 55.803 0.015 0.000 0.833 301 Q CB -0.628 28.117 28.738 0.012 0.000 0.914 301 Q HN 0.398 nan 8.270 nan 0.000 0.484 302 R N 1.639 122.147 120.500 0.012 0.000 2.189 302 R HA -0.288 4.051 4.340 -0.000 0.000 0.252 302 R C 2.170 178.476 176.300 0.010 0.000 1.134 302 R CA 2.621 58.727 56.100 0.010 0.000 0.954 302 R CB -1.823 28.483 30.300 0.011 0.000 0.890 302 R HN 0.530 nan 8.270 nan 0.000 0.443 303 K N -0.665 119.742 120.400 0.012 0.000 2.057 303 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 303 K C 2.669 179.276 176.600 0.012 0.000 1.050 303 K CA 1.634 57.928 56.287 0.012 0.000 0.935 303 K CB -0.312 32.197 32.500 0.014 0.000 0.715 303 K HN 0.475 nan 8.250 nan 0.000 0.439 304 R N 0.680 121.189 120.500 0.014 0.000 2.355 304 R HA -0.114 4.226 4.340 -0.000 0.000 0.219 304 R C 1.984 178.291 176.300 0.011 0.000 1.107 304 R CA 2.106 58.214 56.100 0.013 0.000 1.021 304 R CB -1.855 28.454 30.300 0.015 0.000 0.852 304 R HN 0.712 nan 8.270 nan 0.000 0.475 305 E N 1.590 121.795 120.200 0.009 0.000 2.004 305 E HA 0.138 4.488 4.350 -0.000 0.000 0.194 305 E C 1.552 178.156 176.600 0.007 0.000 0.981 305 E CA 1.008 57.412 56.400 0.007 0.000 0.842 305 E CB -0.546 29.158 29.700 0.006 0.000 0.796 305 E HN 0.771 nan 8.360 nan 0.000 0.477 306 M N 0.000 119.603 119.600 0.006 0.000 2.572 306 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 306 M CA 0.000 55.303 55.300 0.005 0.000 0.988 306 M CB 0.000 32.602 32.600 0.004 0.000 1.302 306 M HN 0.000 nan 8.290 nan 0.000 0.411