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 3k2v_1_A DATA FIRST_RESID 202 DATA SEQUENCE GALGRKLLLR VNDIXHTGDE IPHVGLQATL RDALLEITRK NLGXTAICDD DATA SEQUENCE DXNIIGIFTD GDLRRVFDTG VDXRDASIAD VXTRGGIRIR PGTLAVDALN DATA SEQUENCE LXQSRHITCV LVADGDHLLG VVHXHDLLRA 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 202 G HA2 0.000 nan 3.960 nan 0.000 0.244 202 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 202 G C 0.000 174.900 174.900 0.000 0.000 0.946 202 G CA 0.000 45.100 45.100 0.000 0.000 0.502 203 A N 0.465 123.285 122.820 0.001 0.000 1.897 203 A HA 0.337 4.657 4.320 0.000 0.000 0.215 203 A C 2.343 179.928 177.584 0.002 0.000 1.181 203 A CA 2.033 54.071 52.037 0.002 0.000 0.620 203 A CB -0.410 18.592 19.000 0.003 0.000 0.821 203 A HN 0.871 nan 8.150 nan 0.000 0.443 204 L N 0.313 121.538 121.223 0.004 0.000 2.017 204 L HA -0.015 4.325 4.340 0.000 0.000 0.208 204 L C 2.414 179.285 176.870 0.001 0.000 1.073 204 L CA 2.353 57.196 54.840 0.005 0.000 0.745 204 L CB -1.256 40.806 42.059 0.006 0.000 0.894 204 L HN 0.309 nan 8.230 nan 0.000 0.432 205 G N -0.840 107.960 108.800 -0.000 0.000 2.469 205 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 205 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 205 G C 1.815 176.713 174.900 -0.003 0.000 1.150 205 G CA 0.924 46.023 45.100 -0.002 0.000 0.763 205 G HN 0.397 nan 8.290 nan 0.000 0.561 206 R N -0.155 120.344 120.500 -0.002 0.000 2.092 206 R HA 0.072 4.412 4.340 0.000 0.000 0.231 206 R C 2.576 178.874 176.300 -0.004 0.000 1.119 206 R CA 1.004 57.102 56.100 -0.003 0.000 0.970 206 R CB -0.185 30.113 30.300 -0.003 0.000 0.864 206 R HN 0.207 nan 8.270 nan 0.000 0.440 207 K N 0.820 121.219 120.400 -0.002 0.000 2.148 207 K HA -0.060 4.260 4.320 0.000 0.000 0.204 207 K C 1.812 178.409 176.600 -0.005 0.000 1.050 207 K CA 0.910 57.195 56.287 -0.003 0.000 0.942 207 K CB 0.043 32.543 32.500 0.001 0.000 0.724 207 K HN 0.195 nan 8.250 nan 0.000 0.446 208 L N 0.920 122.141 121.223 -0.004 0.000 2.551 208 L HA -0.074 4.267 4.340 0.000 0.000 0.228 208 L C 1.706 178.571 176.870 -0.009 0.000 1.153 208 L CA 0.378 55.214 54.840 -0.007 0.000 0.851 208 L CB -0.077 41.977 42.059 -0.007 0.000 0.959 208 L HN 0.144 nan 8.230 nan 0.000 0.451 209 L N -0.455 120.764 121.223 -0.008 0.000 2.607 209 L HA 0.145 4.485 4.340 0.000 0.000 0.228 209 L C 0.703 177.568 176.870 -0.009 0.000 1.123 209 L CA -0.161 54.674 54.840 -0.008 0.000 0.890 209 L CB 0.106 42.161 42.059 -0.007 0.000 1.103 209 L HN 0.180 nan 8.230 nan 0.000 0.468 210 L N 0.286 121.503 121.223 -0.010 0.000 2.436 210 L HA 0.209 4.549 4.340 0.000 0.000 0.265 210 L C 0.627 177.489 176.870 -0.014 0.000 1.168 210 L CA -0.367 54.466 54.840 -0.012 0.000 0.815 210 L CB 0.433 42.484 42.059 -0.014 0.000 1.109 210 L HN 0.106 nan 8.230 nan 0.000 0.462 211 R N 0.387 120.878 120.500 -0.015 0.000 2.438 211 R HA 0.059 4.399 4.340 0.000 0.000 0.287 211 R C 1.208 177.495 176.300 -0.021 0.000 1.077 211 R CA -0.300 55.791 56.100 -0.016 0.000 1.034 211 R CB 1.002 31.292 30.300 -0.015 0.000 0.993 211 R HN 0.629 nan 8.270 nan 0.000 0.459 212 V N 0.446 120.347 119.914 -0.021 0.000 2.568 212 V HA -0.269 3.851 4.120 0.000 0.000 0.253 212 V C 1.755 177.830 176.094 -0.031 0.000 1.072 212 V CA 2.091 64.376 62.300 -0.025 0.000 1.084 212 V CB -0.676 31.134 31.823 -0.021 0.000 0.676 212 V HN 0.748 nan 8.190 nan 0.000 0.469 213 N N 1.657 120.341 118.700 -0.028 0.000 2.132 213 N HA -0.214 4.526 4.740 0.000 0.000 0.191 213 N C 1.319 176.808 175.510 -0.034 0.000 1.015 213 N CA 2.137 55.169 53.050 -0.030 0.000 0.864 213 N CB -0.438 38.034 38.487 -0.025 0.000 1.006 213 N HN 0.652 nan 8.380 nan 0.000 0.430 214 D N -0.443 119.937 120.400 -0.033 0.000 2.340 214 D HA 0.097 4.737 4.640 0.000 0.000 0.220 214 D C 0.826 177.098 176.300 -0.048 0.000 1.039 214 D CA 0.164 54.144 54.000 -0.034 0.000 0.866 214 D CB 0.297 41.082 40.800 -0.025 0.000 0.913 214 D HN 0.517 nan 8.370 nan 0.000 0.523 218 T N -1.019 113.611 114.554 0.126 0.000 2.864 218 T HA 0.706 5.056 4.350 0.000 0.000 0.289 218 T C 0.837 175.592 174.700 0.091 0.000 1.082 218 T CA 0.119 62.267 62.100 0.081 0.000 1.009 218 T CB 2.621 71.511 68.868 0.037 0.000 1.234 218 T HN 1.015 nan 8.240 nan 0.000 0.526 219 G N 1.340 110.188 108.800 0.080 0.000 2.583 219 G HA2 -0.296 3.665 3.960 0.000 0.000 0.292 219 G HA3 -0.296 3.665 3.960 0.000 0.000 0.292 219 G C 0.393 175.357 174.900 0.108 0.000 1.203 219 G CA 0.688 45.839 45.100 0.085 0.000 0.987 219 G HN 0.825 nan 8.290 nan 0.000 0.554 220 D N 1.419 121.867 120.400 0.080 0.000 2.350 220 D HA 0.042 4.683 4.640 0.000 0.000 0.216 220 D C 2.298 178.627 176.300 0.048 0.000 0.968 220 D CA 1.294 55.330 54.000 0.060 0.000 0.894 220 D CB -0.163 40.658 40.800 0.035 0.000 0.909 220 D HN 0.728 nan 8.370 nan 0.000 0.520 221 E N 0.049 120.291 120.200 0.071 0.000 2.347 221 E HA 0.014 4.365 4.350 0.000 0.000 0.196 221 E C 0.586 177.218 176.600 0.053 0.000 1.008 221 E CA 0.124 56.559 56.400 0.058 0.000 0.852 221 E CB 0.355 30.145 29.700 0.150 0.000 0.783 221 E HN 0.316 nan 8.360 nan 0.000 0.505 222 I N 3.834 124.472 120.570 0.113 0.000 2.471 222 I HA 0.071 4.241 4.170 0.000 0.000 0.286 222 I C -2.144 174.053 176.117 0.133 0.000 1.079 222 I CA -2.108 59.284 61.300 0.153 0.000 1.398 222 I CB 0.451 38.583 38.000 0.220 0.000 1.403 222 I HN -0.222 nan 8.210 nan 0.000 0.530 223 P HA 0.201 nan 4.420 nan 0.000 0.281 223 P C -1.329 176.051 177.300 0.133 0.000 1.286 223 P CA 0.042 63.169 63.100 0.046 0.000 0.772 223 P CB 0.264 31.987 31.700 0.039 0.000 0.862 224 H N 1.038 120.128 119.070 0.033 0.000 3.046 224 H HA 0.696 5.252 4.556 0.000 0.000 0.363 224 H C -1.008 174.337 175.328 0.027 0.000 1.203 224 H CA -1.198 54.872 56.048 0.036 0.000 1.169 224 H CB 1.144 30.930 29.762 0.039 0.000 1.851 224 H HN 0.240 nan 8.280 nan 0.000 0.546 225 V N 0.074 120.057 119.914 0.116 0.000 3.141 225 V HA 0.980 5.100 4.120 0.000 0.000 0.312 225 V C 0.482 176.641 176.094 0.108 0.000 1.157 225 V CA -0.460 61.877 62.300 0.062 0.000 1.041 225 V CB 1.613 33.442 31.823 0.010 0.000 1.071 225 V HN 1.206 nan 8.190 nan 0.000 0.441 226 G N -0.355 108.488 108.800 0.070 0.000 2.547 226 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 226 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 226 G C 0.232 175.149 174.900 0.029 0.000 1.211 226 G CA -0.243 44.892 45.100 0.057 0.000 0.950 226 G HN 1.072 nan 8.290 nan 0.000 0.504 227 L N -0.616 120.621 121.223 0.023 0.000 2.201 227 L HA -0.008 4.332 4.340 0.000 0.000 0.212 227 L C 2.278 179.147 176.870 -0.002 0.000 1.105 227 L CA 1.586 56.432 54.840 0.010 0.000 0.775 227 L CB -0.156 41.909 42.059 0.011 0.000 0.913 227 L HN 0.410 nan 8.230 nan 0.000 0.440 228 Q N 0.062 119.861 119.800 -0.001 0.000 2.320 228 Q HA 0.344 4.684 4.340 0.000 0.000 0.201 228 Q C 0.710 176.700 176.000 -0.016 0.000 0.910 228 Q CA 0.511 56.309 55.803 -0.008 0.000 0.946 228 Q CB -0.540 28.195 28.738 -0.004 0.000 1.062 228 Q HN 0.488 nan 8.270 nan 0.000 0.503 229 A N 1.734 124.542 122.820 -0.019 0.000 2.483 229 A HA 0.302 4.622 4.320 0.000 0.000 0.238 229 A C 0.740 178.295 177.584 -0.049 0.000 1.070 229 A CA -0.002 52.017 52.037 -0.030 0.000 0.770 229 A CB 0.115 19.097 19.000 -0.030 0.000 1.008 229 A HN 0.318 nan 8.150 nan 0.000 0.497 230 T N 0.190 114.715 114.554 -0.048 0.000 2.828 230 T HA 0.299 4.649 4.350 0.000 0.000 0.290 230 T C 1.140 175.785 174.700 -0.092 0.000 1.019 230 T CA -0.033 62.032 62.100 -0.059 0.000 1.031 230 T CB 0.513 69.358 68.868 -0.039 0.000 1.001 230 T HN 0.805 nan 8.240 nan 0.000 0.531 231 L N 0.891 122.045 121.223 -0.115 0.000 2.042 231 L HA -0.032 4.308 4.340 0.000 0.000 0.210 231 L C 2.704 179.519 176.870 -0.091 0.000 1.076 231 L CA 1.632 56.371 54.840 -0.168 0.000 0.749 231 L CB -0.823 41.145 42.059 -0.152 0.000 0.893 231 L HN 0.609 nan 8.230 nan 0.000 0.432 232 R N 0.046 120.519 120.500 -0.044 0.000 2.081 232 R HA -0.141 4.200 4.340 0.000 0.000 0.235 232 R C 1.944 178.232 176.300 -0.019 0.000 1.131 232 R CA 1.512 57.602 56.100 -0.016 0.000 0.960 232 R CB -1.149 29.148 30.300 -0.006 0.000 0.856 232 R HN 0.479 nan 8.270 nan 0.000 0.436 233 D N 0.845 121.227 120.400 -0.030 0.000 2.116 233 D HA -0.150 4.490 4.640 0.000 0.000 0.193 233 D C 1.810 178.093 176.300 -0.028 0.000 0.998 233 D CA 1.719 55.702 54.000 -0.028 0.000 0.836 233 D CB -0.255 40.526 40.800 -0.033 0.000 0.951 233 D HN 0.219 nan 8.370 nan 0.000 0.449 234 A N 0.661 123.455 122.820 -0.045 0.000 1.902 234 A HA -0.104 4.216 4.320 0.000 0.000 0.217 234 A C 2.440 180.041 177.584 0.029 0.000 1.181 234 A CA 0.850 52.871 52.037 -0.027 0.000 0.623 234 A CB -0.724 18.209 19.000 -0.112 0.000 0.818 234 A HN 0.206 nan 8.150 nan 0.000 0.443 235 L N -1.083 120.159 121.223 0.031 0.000 2.083 235 L HA -0.159 4.181 4.340 0.000 0.000 0.209 235 L C 2.548 179.439 176.870 0.036 0.000 1.083 235 L CA 1.083 55.963 54.840 0.066 0.000 0.752 235 L CB -0.586 41.513 42.059 0.066 0.000 0.899 235 L HN 0.450 nan 8.230 nan 0.000 0.433 236 L N 0.427 121.657 121.223 0.013 0.000 2.046 236 L HA -0.215 4.126 4.340 0.000 0.000 0.208 236 L C 2.447 179.314 176.870 -0.005 0.000 1.077 236 L CA 1.835 56.675 54.840 0.001 0.000 0.747 236 L CB -0.462 41.593 42.059 -0.008 0.000 0.896 236 L HN 0.198 nan 8.230 nan 0.000 0.432 237 E N -0.151 120.045 120.200 -0.007 0.000 2.072 237 E HA -0.192 4.158 4.350 0.000 0.000 0.191 237 E C 2.108 178.706 176.600 -0.002 0.000 0.985 237 E CA 1.718 58.106 56.400 -0.019 0.000 0.801 237 E CB -0.356 29.325 29.700 -0.031 0.000 0.750 237 E HN 0.606 nan 8.360 nan 0.000 0.452 238 I N 0.253 120.840 120.570 0.029 0.000 2.163 238 I HA -0.310 3.860 4.170 0.000 0.000 0.243 238 I C 2.205 178.330 176.117 0.013 0.000 1.085 238 I CA 1.704 63.027 61.300 0.039 0.000 1.347 238 I CB -0.561 37.486 38.000 0.079 0.000 1.044 238 I HN 0.183 nan 8.210 nan 0.000 0.408 239 T N 0.519 115.079 114.554 0.010 0.000 2.708 239 T HA -0.138 4.212 4.350 0.000 0.000 0.266 239 T C 2.037 176.726 174.700 -0.019 0.000 1.037 239 T CA 1.055 63.153 62.100 -0.004 0.000 1.146 239 T CB -0.212 68.654 68.868 -0.002 0.000 0.865 239 T HN 0.251 nan 8.240 nan 0.000 0.435 240 R N 1.088 121.576 120.500 -0.021 0.000 2.091 240 R HA -0.014 4.326 4.340 0.000 0.000 0.238 240 R C 2.058 178.332 176.300 -0.043 0.000 1.136 240 R CA 0.989 57.070 56.100 -0.031 0.000 0.959 240 R CB -0.160 30.121 30.300 -0.033 0.000 0.856 240 R HN 0.291 nan 8.270 nan 0.000 0.437 241 K N -0.039 120.333 120.400 -0.047 0.000 2.393 241 K HA 0.019 4.339 4.320 0.000 0.000 0.193 241 K C 0.396 176.934 176.600 -0.103 0.000 1.026 241 K CA -0.029 56.214 56.287 -0.072 0.000 1.064 241 K CB -0.266 32.197 32.500 -0.061 0.000 0.833 241 K HN 0.082 nan 8.250 nan 0.000 0.521 242 N N 0.384 119.039 118.700 -0.074 0.000 2.776 242 N HA -0.170 4.571 4.740 0.000 0.000 0.250 242 N C -0.205 175.237 175.510 -0.113 0.000 1.112 242 N CA 0.464 53.463 53.050 -0.086 0.000 0.733 242 N CB -1.446 36.981 38.487 -0.100 0.000 1.097 242 N HN 0.225 nan 8.380 nan 0.000 0.558 243 L N -1.247 119.935 121.223 -0.068 0.000 2.766 243 L HA 0.424 4.764 4.340 0.000 0.000 0.242 243 L C 1.438 178.377 176.870 0.115 0.000 1.136 243 L CA 0.182 55.018 54.840 -0.007 0.000 0.933 243 L CB -0.036 42.044 42.059 0.034 0.000 1.241 243 L HN 0.402 nan 8.230 nan 0.000 0.522 247 A N 2.883 125.785 122.820 0.136 0.000 2.304 247 A HA 0.796 5.116 4.320 0.000 0.000 0.271 247 A C -0.526 177.138 177.584 0.134 0.000 1.091 247 A CA -0.377 51.737 52.037 0.129 0.000 0.812 247 A CB 0.108 19.180 19.000 0.120 0.000 1.056 247 A HN 0.683 nan 8.150 nan 0.000 0.489 248 I N 0.607 121.240 120.570 0.106 0.000 2.382 248 I HA 0.375 4.545 4.170 0.000 0.000 0.286 248 I C -0.475 175.685 176.117 0.071 0.000 1.002 248 I CA 0.221 61.573 61.300 0.087 0.000 1.135 248 I CB 1.301 39.338 38.000 0.061 0.000 1.288 248 I HN 0.551 nan 8.210 nan 0.000 0.448 249 C N 3.986 123.330 119.300 0.073 0.000 2.707 249 C HA 0.654 5.114 4.460 0.000 0.000 0.313 249 C C -0.011 174.999 174.990 0.033 0.000 1.209 249 C CA -0.594 58.446 59.018 0.036 0.000 1.635 249 C CB 1.666 29.395 27.740 -0.018 0.000 2.206 249 C HN 0.865 nan 8.230 nan 0.000 0.485 250 D N 0.470 120.879 120.400 0.015 0.000 2.447 250 D HA 0.119 4.759 4.640 0.000 0.000 0.265 250 D C 0.497 176.799 176.300 0.003 0.000 1.250 250 D CA -0.221 53.786 54.000 0.011 0.000 1.046 250 D CB 0.301 41.104 40.800 0.004 0.000 1.095 250 D HN 0.440 nan 8.370 nan 0.000 0.555 251 D N -0.943 119.457 120.400 0.001 0.000 2.310 251 D HA -0.030 4.610 4.640 0.000 0.000 0.212 251 D C -0.032 176.256 176.300 -0.021 0.000 0.965 251 D CA 0.767 54.766 54.000 -0.001 0.000 0.879 251 D CB -0.028 40.772 40.800 -0.000 0.000 0.921 251 D HN 0.365 nan 8.370 nan 0.000 0.510 255 I N 2.376 122.969 120.570 0.037 0.000 2.517 255 I HA 0.160 4.330 4.170 0.000 0.000 0.285 255 I C 1.490 177.626 176.117 0.033 0.000 1.106 255 I CA 0.112 61.433 61.300 0.035 0.000 1.402 255 I CB 0.525 38.546 38.000 0.035 0.000 1.399 255 I HN 0.555 nan 8.210 nan 0.000 0.535 256 I N 4.469 125.060 120.570 0.036 0.000 3.172 256 I HA 0.293 4.463 4.170 0.000 0.000 0.278 256 I C 1.180 177.322 176.117 0.041 0.000 1.174 256 I CA 0.222 61.543 61.300 0.034 0.000 1.445 256 I CB 0.136 38.154 38.000 0.031 0.000 1.175 256 I HN 0.724 nan 8.210 nan 0.000 0.447 257 G N 0.621 109.453 108.800 0.053 0.000 2.554 257 G HA2 0.599 4.559 3.960 0.000 0.000 0.306 257 G HA3 0.599 4.559 3.960 0.000 0.000 0.306 257 G C -1.948 173.004 174.900 0.087 0.000 1.320 257 G CA -0.339 44.801 45.100 0.067 0.000 0.800 257 G HN -0.035 nan 8.290 nan 0.000 0.481 258 I N -1.089 119.549 120.570 0.113 0.000 2.827 258 I HA 0.799 4.969 4.170 0.000 0.000 0.298 258 I C -2.149 174.102 176.117 0.224 0.000 1.235 258 I CA -1.191 60.190 61.300 0.134 0.000 1.021 258 I CB 2.412 40.463 38.000 0.084 0.000 1.259 258 I HN 0.534 nan 8.210 nan 0.000 0.427 259 F N 5.475 125.444 119.950 0.032 0.000 2.585 259 F HA 0.580 5.108 4.527 0.000 0.000 0.319 259 F C -0.374 175.443 175.800 0.029 0.000 1.165 259 F CA -0.119 57.899 58.000 0.029 0.000 0.949 259 F CB 1.803 40.821 39.000 0.030 0.000 1.218 259 F HN 0.530 nan 8.300 nan 0.000 0.453 260 T N 0.757 115.065 114.554 -0.410 0.000 2.949 260 T HA 0.321 4.671 4.350 0.000 0.000 0.287 260 T C 0.571 175.020 174.700 -0.418 0.000 1.034 260 T CA -0.655 61.278 62.100 -0.277 0.000 1.018 260 T CB 1.509 70.269 68.868 -0.180 0.000 1.135 260 T HN 0.448 nan 8.240 nan 0.000 0.532 261 D N 1.039 121.326 120.400 -0.188 0.000 2.149 261 D HA -0.012 4.628 4.640 0.000 0.000 0.198 261 D C 2.270 178.462 176.300 -0.181 0.000 0.990 261 D CA 1.763 55.676 54.000 -0.145 0.000 0.839 261 D CB -0.855 39.911 40.800 -0.057 0.000 0.948 261 D HN 0.819 nan 8.370 nan 0.000 0.460 262 G N 0.972 109.670 108.800 -0.170 0.000 2.440 262 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 262 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 262 G C 1.323 176.108 174.900 -0.192 0.000 1.154 262 G CA 0.798 45.812 45.100 -0.142 0.000 0.767 262 G HN 0.154 nan 8.290 nan 0.000 0.552 263 D N 0.134 120.321 120.400 -0.355 0.000 2.149 263 D HA -0.104 4.536 4.640 0.000 0.000 0.198 263 D C 2.391 178.499 176.300 -0.320 0.000 0.990 263 D CA 0.622 54.364 54.000 -0.430 0.000 0.839 263 D CB -0.267 40.045 40.800 -0.812 0.000 0.948 263 D HN 0.261 nan 8.370 nan 0.000 0.460 264 L N 1.276 122.270 121.223 -0.382 0.000 2.017 264 L HA -0.143 4.197 4.340 0.000 0.000 0.208 264 L C 2.372 179.296 176.870 0.090 0.000 1.073 264 L CA 1.651 56.525 54.840 0.058 0.000 0.745 264 L CB -0.439 41.684 42.059 0.106 0.000 0.894 264 L HN -0.128 nan 8.230 nan 0.000 0.432 265 R N -0.659 119.837 120.500 -0.006 0.000 2.091 265 R HA -0.188 4.153 4.340 0.000 0.000 0.238 265 R C 2.427 178.784 176.300 0.095 0.000 1.136 265 R CA 1.810 57.925 56.100 0.026 0.000 0.959 265 R CB -0.248 30.037 30.300 -0.025 0.000 0.856 265 R HN 0.353 nan 8.270 nan 0.000 0.437 266 R N 0.133 120.662 120.500 0.048 0.000 2.075 266 R HA -0.084 4.256 4.340 0.000 0.000 0.232 266 R C 2.350 178.713 176.300 0.105 0.000 1.126 266 R CA 1.627 57.762 56.100 0.059 0.000 0.963 266 R CB -0.259 30.053 30.300 0.020 0.000 0.858 266 R HN 0.327 nan 8.270 nan 0.000 0.435 267 V N -2.180 117.822 119.914 0.147 0.000 2.871 267 V HA -0.090 4.030 4.120 0.000 0.000 0.256 267 V C 1.808 178.003 176.094 0.169 0.000 1.082 267 V CA 1.160 63.559 62.300 0.164 0.000 1.105 267 V CB -0.774 31.183 31.823 0.223 0.000 0.713 267 V HN 0.106 nan 8.190 nan 0.000 0.473 268 F N 2.598 122.585 119.950 0.061 0.000 2.333 268 F HA -0.064 4.463 4.527 0.000 0.000 0.300 268 F C 1.901 177.719 175.800 0.030 0.000 1.083 268 F CA 1.780 59.807 58.000 0.045 0.000 1.395 268 F CB -0.347 38.678 39.000 0.041 0.000 1.056 268 F HN 0.333 nan 8.300 nan 0.000 0.529 269 D N -0.120 120.349 120.400 0.114 0.000 2.311 269 D HA -0.156 4.484 4.640 0.000 0.000 0.212 269 D C 0.996 177.261 176.300 -0.058 0.000 0.972 269 D CA 0.780 54.804 54.000 0.040 0.000 0.887 269 D CB -0.293 40.541 40.800 0.057 0.000 0.915 269 D HN 0.165 nan 8.370 nan 0.000 0.497 270 T N -1.963 112.533 114.554 -0.096 0.000 2.898 270 T HA 0.370 4.720 4.350 0.000 0.000 0.301 270 T C 1.516 176.124 174.700 -0.153 0.000 1.049 270 T CA 0.041 62.084 62.100 -0.095 0.000 1.095 270 T CB 1.335 70.159 68.868 -0.074 0.000 0.976 270 T HN 0.121 nan 8.240 nan 0.000 0.539 271 G N 2.478 111.215 108.800 -0.104 0.000 2.471 271 G HA2 0.053 4.013 3.960 0.000 0.000 0.219 271 G HA3 0.053 4.013 3.960 0.000 0.000 0.219 271 G C 0.743 175.572 174.900 -0.119 0.000 1.125 271 G CA 0.862 45.898 45.100 -0.107 0.000 0.775 271 G HN 0.929 nan 8.290 nan 0.000 0.548 272 V N -1.416 118.433 119.914 -0.108 0.000 2.953 272 V HA 0.461 4.581 4.120 0.000 0.000 0.304 272 V C 0.289 176.314 176.094 -0.115 0.000 1.073 272 V CA -1.290 60.956 62.300 -0.089 0.000 1.064 272 V CB 1.566 33.354 31.823 -0.058 0.000 1.047 272 V HN 0.078 nan 8.190 nan 0.000 0.478 276 D N 1.002 121.405 120.400 0.004 0.000 2.427 276 D HA 0.257 4.897 4.640 0.000 0.000 0.224 276 D C 0.271 176.561 176.300 -0.016 0.000 1.157 276 D CA -0.203 53.793 54.000 -0.006 0.000 0.828 276 D CB 0.485 41.281 40.800 -0.006 0.000 0.974 276 D HN 0.245 nan 8.370 nan 0.000 0.498 277 A N 0.091 122.900 122.820 -0.018 0.000 2.466 277 A HA 0.429 4.749 4.320 0.000 0.000 0.238 277 A C 0.573 178.124 177.584 -0.055 0.000 1.074 277 A CA -0.284 51.733 52.037 -0.033 0.000 0.774 277 A CB 0.316 19.297 19.000 -0.032 0.000 1.015 277 A HN 0.221 nan 8.150 nan 0.000 0.498 278 S N 0.477 116.142 115.700 -0.057 0.000 2.554 278 S HA 0.279 4.749 4.470 0.000 0.000 0.278 278 S C 1.243 175.777 174.600 -0.110 0.000 1.242 278 S CA -0.483 57.676 58.200 -0.069 0.000 1.051 278 S CB 1.134 64.307 63.200 -0.045 0.000 0.986 278 S HN 0.630 nan 8.310 nan 0.000 0.502 279 I N 3.318 123.807 120.570 -0.136 0.000 2.335 279 I HA -0.174 3.996 4.170 0.000 0.000 0.251 279 I C 2.206 178.247 176.117 -0.126 0.000 1.129 279 I CA 1.403 62.581 61.300 -0.204 0.000 1.402 279 I CB -0.691 37.196 38.000 -0.188 0.000 1.069 279 I HN 0.803 nan 8.210 nan 0.000 0.424 280 A N -0.442 122.338 122.820 -0.067 0.000 1.972 280 A HA -0.199 4.121 4.320 0.000 0.000 0.219 280 A C 1.903 179.475 177.584 -0.019 0.000 1.169 280 A CA 1.992 54.012 52.037 -0.029 0.000 0.635 280 A CB -0.674 18.315 19.000 -0.018 0.000 0.810 280 A HN 0.462 nan 8.150 nan 0.000 0.446 281 D N -0.940 119.441 120.400 -0.031 0.000 2.289 281 D HA 0.084 4.724 4.640 0.000 0.000 0.207 281 D C 1.093 177.396 176.300 0.005 0.000 0.966 281 D CA 1.187 55.179 54.000 -0.012 0.000 0.868 281 D CB 0.074 40.864 40.800 -0.016 0.000 0.943 281 D HN 0.445 nan 8.370 nan 0.000 0.514 285 R N 1.529 122.065 120.500 0.060 0.000 2.539 285 R HA 0.573 4.913 4.340 0.000 0.000 0.275 285 R C 1.329 177.654 176.300 0.041 0.000 1.077 285 R CA 0.911 57.039 56.100 0.047 0.000 1.097 285 R CB 0.636 30.958 30.300 0.037 0.000 1.018 285 R HN 1.047 nan 8.270 nan 0.000 0.483 286 G N 0.787 109.609 108.800 0.038 0.000 2.531 286 G HA2 -0.061 3.899 3.960 0.000 0.000 0.274 286 G HA3 -0.061 3.899 3.960 0.000 0.000 0.274 286 G C -0.020 174.902 174.900 0.036 0.000 1.159 286 G CA -0.418 44.702 45.100 0.033 0.000 0.969 286 G HN 1.146 nan 8.290 nan 0.000 0.554 287 G N -1.925 106.892 108.800 0.029 0.000 2.301 287 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 287 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 287 G C -0.681 174.230 174.900 0.018 0.000 1.669 287 G CA -0.107 45.009 45.100 0.027 0.000 0.945 287 G HN 1.271 nan 8.290 nan 0.000 0.710 288 I N 1.979 122.556 120.570 0.012 0.000 2.533 288 I HA 0.435 4.605 4.170 0.000 0.000 0.284 288 I C 1.058 177.177 176.117 0.003 0.000 1.109 288 I CA -0.081 61.222 61.300 0.004 0.000 1.412 288 I CB 0.700 38.699 38.000 -0.002 0.000 1.396 288 I HN 0.662 nan 8.210 nan 0.000 0.543 289 R N 7.597 128.098 120.500 0.001 0.000 2.774 289 R HA 0.842 5.182 4.340 0.000 0.000 0.272 289 R C -1.331 174.966 176.300 -0.005 0.000 1.000 289 R CA -0.895 55.205 56.100 -0.001 0.000 0.906 289 R CB 2.109 32.410 30.300 0.003 0.000 1.227 289 R HN 0.662 nan 8.270 nan 0.000 0.468 290 I N -2.128 118.437 120.570 -0.009 0.000 3.042 290 I HA 0.587 4.757 4.170 0.000 0.000 0.310 290 I C -0.608 175.500 176.117 -0.014 0.000 1.117 290 I CA -1.729 59.565 61.300 -0.011 0.000 1.003 290 I CB 2.419 40.411 38.000 -0.014 0.000 1.228 290 I HN 0.513 nan 8.210 nan 0.000 0.443 291 R N 2.441 122.933 120.500 -0.013 0.000 2.615 291 R HA 0.311 4.651 4.340 0.000 0.000 0.270 291 R C -1.638 174.651 176.300 -0.020 0.000 1.081 291 R CA -1.320 54.770 56.100 -0.016 0.000 1.154 291 R CB 0.531 30.824 30.300 -0.011 0.000 1.063 291 R HN 0.511 nan 8.270 nan 0.000 0.519 292 P HA -0.089 nan 4.420 nan 0.000 0.223 292 P C 0.832 178.120 177.300 -0.020 0.000 1.151 292 P CA 1.110 64.194 63.100 -0.026 0.000 0.787 292 P CB 0.169 31.849 31.700 -0.033 0.000 0.788 293 G N -0.470 108.321 108.800 -0.016 0.000 2.920 293 G HA2 -0.035 3.925 3.960 0.000 0.000 0.208 293 G HA3 -0.035 3.925 3.960 0.000 0.000 0.208 293 G C 0.397 175.289 174.900 -0.013 0.000 1.159 293 G CA 0.091 45.183 45.100 -0.013 0.000 0.784 293 G HN 0.188 nan 8.290 nan 0.000 0.535 294 T N 1.968 116.513 114.554 -0.014 0.000 2.908 294 T HA 0.202 4.552 4.350 0.000 0.000 0.301 294 T C 0.623 175.314 174.700 -0.015 0.000 1.019 294 T CA -0.018 62.074 62.100 -0.014 0.000 1.152 294 T CB 1.096 69.955 68.868 -0.015 0.000 0.966 294 T HN -0.004 nan 8.240 nan 0.000 0.540 295 L N 2.467 123.681 121.223 -0.014 0.000 2.439 295 L HA 0.231 4.571 4.340 0.000 0.000 0.269 295 L C 1.899 178.759 176.870 -0.016 0.000 1.179 295 L CA -0.687 54.145 54.840 -0.014 0.000 0.828 295 L CB 0.214 42.266 42.059 -0.012 0.000 1.106 295 L HN 0.829 nan 8.230 nan 0.000 0.467 296 A N 3.065 125.876 122.820 -0.015 0.000 1.948 296 A HA -0.159 4.161 4.320 0.000 0.000 0.220 296 A C 2.128 179.701 177.584 -0.017 0.000 1.177 296 A CA 1.955 53.983 52.037 -0.015 0.000 0.636 296 A CB -0.533 18.460 19.000 -0.012 0.000 0.815 296 A HN 0.651 nan 8.150 nan 0.000 0.449 297 V N 0.371 120.276 119.914 -0.016 0.000 2.407 297 V HA -0.223 3.897 4.120 0.000 0.000 0.248 297 V C 1.838 177.919 176.094 -0.022 0.000 1.055 297 V CA 2.748 65.038 62.300 -0.018 0.000 1.049 297 V CB -0.586 31.227 31.823 -0.015 0.000 0.662 297 V HN 0.583 nan 8.190 nan 0.000 0.455 298 D N 0.079 120.467 120.400 -0.021 0.000 2.194 298 D HA -0.005 4.635 4.640 0.000 0.000 0.204 298 D C 2.188 178.472 176.300 -0.027 0.000 0.964 298 D CA 1.349 55.336 54.000 -0.022 0.000 0.846 298 D CB -0.145 40.644 40.800 -0.018 0.000 0.962 298 D HN 0.549 nan 8.370 nan 0.000 0.490 299 A N 1.143 123.947 122.820 -0.027 0.000 1.902 299 A HA -0.146 4.174 4.320 0.000 0.000 0.217 299 A C 2.168 179.726 177.584 -0.044 0.000 1.181 299 A CA 0.923 52.941 52.037 -0.032 0.000 0.623 299 A CB -0.667 18.318 19.000 -0.026 0.000 0.818 299 A HN 0.226 nan 8.150 nan 0.000 0.443 300 L N 0.419 121.617 121.223 -0.042 0.000 2.017 300 L HA -0.171 4.169 4.340 0.000 0.000 0.208 300 L C 1.860 178.691 176.870 -0.064 0.000 1.073 300 L CA 2.298 57.105 54.840 -0.054 0.000 0.745 300 L CB -0.781 41.253 42.059 -0.042 0.000 0.894 300 L HN 0.322 nan 8.230 nan 0.000 0.432 301 N N -0.138 118.531 118.700 -0.052 0.000 2.120 301 N HA -0.125 4.615 4.740 0.000 0.000 0.188 301 N C 0.963 176.435 175.510 -0.064 0.000 1.024 301 N CA 0.972 53.989 53.050 -0.055 0.000 0.852 301 N CB -0.632 37.832 38.487 -0.039 0.000 1.003 301 N HN 0.280 nan 8.380 nan 0.000 0.424 305 S N 0.784 116.362 115.700 -0.204 0.000 2.428 305 S HA -0.002 4.468 4.470 0.000 0.000 0.230 305 S C 1.482 176.048 174.600 -0.056 0.000 1.014 305 S CA 0.694 58.816 58.200 -0.129 0.000 0.957 305 S CB 0.063 63.231 63.200 -0.053 0.000 0.784 305 S HN 0.136 nan 8.310 nan 0.000 0.499 306 R N 0.356 120.817 120.500 -0.065 0.000 2.334 306 R HA 0.205 4.545 4.340 0.000 0.000 0.216 306 R C -0.222 176.149 176.300 0.118 0.000 0.905 306 R CA 0.185 56.312 56.100 0.045 0.000 1.064 306 R CB -0.879 29.426 30.300 0.007 0.000 1.046 306 R HN 0.645 nan 8.270 nan 0.000 0.508 307 H N 0.654 119.699 119.070 -0.040 0.000 2.748 307 H HA -0.146 4.410 4.556 0.000 0.000 0.322 307 H C 0.180 175.473 175.328 -0.058 0.000 1.208 307 H CA 1.183 57.203 56.048 -0.046 0.000 1.151 307 H CB -2.107 27.633 29.762 -0.037 0.000 1.505 307 H HN 0.341 nan 8.280 nan 0.000 0.429 308 I N -2.959 117.592 120.570 -0.031 0.000 2.892 308 I HA 0.529 4.699 4.170 0.000 0.000 0.306 308 I C 1.197 177.235 176.117 -0.133 0.000 1.078 308 I CA -0.488 60.774 61.300 -0.062 0.000 1.032 308 I CB 2.418 40.386 38.000 -0.055 0.000 1.229 308 I HN 0.023 nan 8.210 nan 0.000 0.435 309 T N -1.033 113.406 114.554 -0.191 0.000 3.084 309 T HA 0.309 4.659 4.350 0.000 0.000 0.270 309 T C 0.226 174.591 174.700 -0.558 0.000 1.008 309 T CA -0.031 61.849 62.100 -0.368 0.000 0.900 309 T CB -0.922 67.709 68.868 -0.395 0.000 1.084 309 T HN 0.907 nan 8.240 nan 0.000 0.538 310 C N -0.331 118.795 119.300 -0.290 0.000 2.994 310 C HA 0.937 5.397 4.460 0.000 0.000 0.305 310 C C -0.873 174.069 174.990 -0.079 0.000 1.251 310 C CA -1.053 57.858 59.018 -0.178 0.000 1.478 310 C CB 1.409 29.113 27.740 -0.059 0.000 1.922 310 C HN 0.276 nan 8.230 nan 0.000 0.472 311 V N 3.171 123.066 119.914 -0.031 0.000 2.888 311 V HA 0.593 4.713 4.120 0.000 0.000 0.309 311 V C -0.706 175.396 176.094 0.012 0.000 1.114 311 V CA -0.622 61.669 62.300 -0.014 0.000 0.940 311 V CB 2.097 33.904 31.823 -0.027 0.000 1.021 311 V HN 1.031 nan 8.190 nan 0.000 0.426 312 L N 5.647 126.878 121.223 0.013 0.000 2.397 312 L HA 0.541 4.881 4.340 0.000 0.000 0.271 312 L C -0.494 176.378 176.870 0.004 0.000 1.148 312 L CA -0.532 54.319 54.840 0.018 0.000 0.825 312 L CB 1.434 43.504 42.059 0.019 0.000 1.117 312 L HN 0.401 nan 8.230 nan 0.000 0.456 313 V N 2.250 122.163 119.914 -0.002 0.000 2.384 313 V HA 0.772 4.892 4.120 0.000 0.000 0.287 313 V C 0.120 176.188 176.094 -0.044 0.000 1.020 313 V CA -0.363 61.925 62.300 -0.020 0.000 0.850 313 V CB 1.202 33.012 31.823 -0.022 0.000 0.987 313 V HN 0.903 nan 8.190 nan 0.000 0.436 314 A N 3.341 126.136 122.820 -0.042 0.000 2.539 314 A HA 0.759 5.079 4.320 0.000 0.000 0.296 314 A C -1.317 176.242 177.584 -0.041 0.000 1.073 314 A CA -0.591 51.414 52.037 -0.053 0.000 0.700 314 A CB 1.899 20.889 19.000 -0.016 0.000 1.296 314 A HN 0.731 nan 8.150 nan 0.000 0.405 315 D N 0.604 120.980 120.400 -0.040 0.000 2.473 315 D HA 0.500 5.140 4.640 0.000 0.000 0.226 315 D C 1.064 177.394 176.300 0.050 0.000 1.089 315 D CA 1.349 55.354 54.000 0.009 0.000 0.883 315 D CB 0.261 41.077 40.800 0.026 0.000 1.029 315 D HN 1.478 nan 8.370 nan 0.000 0.517 316 G N 4.569 113.388 108.800 0.033 0.000 2.543 316 G HA2 -0.339 3.621 3.960 0.000 0.000 0.286 316 G HA3 -0.339 3.621 3.960 0.000 0.000 0.286 316 G C 0.689 175.614 174.900 0.041 0.000 1.153 316 G CA 0.356 45.477 45.100 0.036 0.000 0.968 316 G HN 0.520 nan 8.290 nan 0.000 0.544 317 D N 1.034 121.466 120.400 0.055 0.000 2.350 317 D HA 0.119 4.759 4.640 0.000 0.000 0.213 317 D C 0.997 177.357 176.300 0.100 0.000 1.031 317 D CA 0.427 54.461 54.000 0.057 0.000 0.861 317 D CB -0.151 40.674 40.800 0.041 0.000 0.926 317 D HN 0.592 nan 8.370 nan 0.000 0.520 318 H N 1.233 120.297 119.070 -0.010 0.000 2.878 318 H HA 0.143 4.700 4.556 0.000 0.000 0.290 318 H C -0.287 175.030 175.328 -0.017 0.000 1.065 318 H CA -0.923 55.115 56.048 -0.017 0.000 1.477 318 H CB 0.562 30.315 29.762 -0.015 0.000 1.484 318 H HN -0.097 nan 8.280 nan 0.000 0.504 319 L N 6.713 127.959 121.223 0.039 0.000 2.361 319 L HA 0.033 4.373 4.340 0.000 0.000 0.278 319 L C -0.054 176.672 176.870 -0.239 0.000 1.113 319 L CA 0.352 55.144 54.840 -0.080 0.000 0.849 319 L CB 0.397 42.440 42.059 -0.026 0.000 1.155 319 L HN 0.777 nan 8.230 nan 0.000 0.452 320 L N 4.653 125.736 121.223 -0.234 0.000 2.515 320 L HA 0.511 4.851 4.340 0.000 0.000 0.223 320 L C 0.973 177.791 176.870 -0.087 0.000 1.079 320 L CA 0.377 55.083 54.840 -0.225 0.000 0.857 320 L CB -0.050 41.882 42.059 -0.213 0.000 1.050 320 L HN 0.816 nan 8.230 nan 0.000 0.476 321 G N -0.139 108.636 108.800 -0.041 0.000 2.342 321 G HA2 0.450 4.410 3.960 0.000 0.000 0.297 321 G HA3 0.450 4.410 3.960 0.000 0.000 0.297 321 G C -1.869 173.058 174.900 0.045 0.000 1.313 321 G CA 0.002 45.113 45.100 0.018 0.000 0.830 321 G HN -0.148 nan 8.290 nan 0.000 0.506 322 V N -2.425 117.548 119.914 0.098 0.000 2.888 322 V HA 0.891 5.011 4.120 0.000 0.000 0.309 322 V C -0.262 175.932 176.094 0.168 0.000 1.114 322 V CA -0.823 61.549 62.300 0.120 0.000 0.940 322 V CB 1.168 33.075 31.823 0.141 0.000 1.021 322 V HN 1.860 nan 8.190 nan 0.000 0.426 323 V N 0.652 120.640 119.914 0.124 0.000 2.588 323 V HA 0.669 4.790 4.120 0.000 0.000 0.304 323 V C -0.226 175.955 176.094 0.145 0.000 1.042 323 V CA -0.313 62.066 62.300 0.131 0.000 0.877 323 V CB 1.390 33.238 31.823 0.042 0.000 0.996 323 V HN 1.244 nan 8.190 nan 0.000 0.425 327 D N 1.798 122.363 120.400 0.275 0.000 2.178 327 D HA -0.037 4.603 4.640 0.000 0.000 0.201 327 D C 1.989 178.337 176.300 0.081 0.000 0.980 327 D CA 0.723 54.811 54.000 0.147 0.000 0.842 327 D CB 0.191 41.057 40.800 0.111 0.000 0.948 327 D HN 0.342 nan 8.370 nan 0.000 0.472 328 L N 0.045 121.315 121.223 0.078 0.000 2.478 328 L HA 0.020 4.361 4.340 0.000 0.000 0.223 328 L C 1.664 178.558 176.870 0.041 0.000 1.140 328 L CA 0.391 55.254 54.840 0.038 0.000 0.842 328 L CB -0.086 41.983 42.059 0.017 0.000 0.953 328 L HN -0.013 nan 8.230 nan 0.000 0.452 329 L N -0.834 120.429 121.223 0.068 0.000 2.808 329 L HA 0.212 4.552 4.340 0.000 0.000 0.246 329 L C 1.086 177.989 176.870 0.055 0.000 1.153 329 L CA -0.272 54.604 54.840 0.060 0.000 0.956 329 L CB -0.165 41.942 42.059 0.080 0.000 1.270 329 L HN 0.217 nan 8.230 nan 0.000 0.528 330 R N 1.214 121.746 120.500 0.053 0.000 2.541 330 R HA 0.795 5.135 4.340 0.000 0.000 0.254 330 R C 0.430 176.741 176.300 0.019 0.000 1.130 330 R CA 0.212 56.333 56.100 0.035 0.000 1.152 330 R CB 0.622 30.944 30.300 0.037 0.000 1.222 330 R HN -0.057 nan 8.270 nan 0.000 0.579 331 A N 0.000 122.826 122.820 0.011 0.000 2.254 331 A HA 0.000 4.320 4.320 0.000 0.000 0.244 331 A CA 0.000 52.040 52.037 0.004 0.000 0.836 331 A CB 0.000 19.000 19.000 0.000 0.000 0.831 331 A HN 0.000 nan 8.150 nan 0.000 0.486