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 1qge_1_E DATA FIRST_RESID 223 DATA SEQUENCE VVGATDTSTG TLDVANVTDP STLALLATGA VMINRASGQN DGLVSRCSSL DATA SEQUENCE FGQVISTSYH WNHLDEINQL LGVRGANAED PVAVIRTHVN RLKLQGV 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 223 V HA 0.000 nan 4.120 nan 0.000 0.244 223 V C 0.000 176.100 176.094 0.010 0.000 1.182 223 V CA 0.000 62.306 62.300 0.011 0.000 1.235 223 V CB 0.000 31.831 31.823 0.013 0.000 1.184 224 V N 2.429 122.348 119.914 0.009 0.000 2.465 224 V HA 0.682 4.801 4.120 -0.001 0.000 0.279 224 V C 1.317 177.416 176.094 0.008 0.000 1.045 224 V CA 1.179 63.484 62.300 0.008 0.000 0.938 224 V CB 0.782 32.608 31.823 0.006 0.000 0.986 224 V HN 1.750 nan 8.190 nan 0.000 0.467 225 G N 3.563 112.368 108.800 0.009 0.000 2.179 225 G HA2 0.024 3.983 3.960 -0.001 0.000 0.260 225 G HA3 0.024 3.983 3.960 -0.001 0.000 0.260 225 G C 0.166 175.072 174.900 0.011 0.000 0.977 225 G CA 0.341 45.446 45.100 0.009 0.000 0.641 225 G HN 1.688 nan 8.290 nan 0.000 0.533 226 A N -1.819 121.009 122.820 0.014 0.000 2.609 226 A HA 0.967 5.286 4.320 -0.001 0.000 0.291 226 A C -0.410 177.187 177.584 0.021 0.000 1.096 226 A CA 0.592 52.640 52.037 0.018 0.000 0.684 226 A CB 1.728 20.740 19.000 0.019 0.000 1.282 226 A HN 1.485 nan 8.150 nan 0.000 0.412 227 T N -0.303 114.267 114.554 0.027 0.000 2.900 227 T HA 0.531 4.880 4.350 -0.001 0.000 0.303 227 T C -2.057 172.669 174.700 0.043 0.000 1.142 227 T CA -0.330 61.788 62.100 0.031 0.000 1.007 227 T CB 1.588 70.473 68.868 0.029 0.000 1.156 227 T HN 0.677 nan 8.240 nan 0.000 0.490 228 D N 1.864 122.292 120.400 0.047 0.000 2.412 228 D HA 0.266 4.905 4.640 -0.001 0.000 0.224 228 D C 1.454 177.798 176.300 0.073 0.000 1.093 228 D CA -0.287 53.751 54.000 0.063 0.000 0.850 228 D CB 1.404 42.239 40.800 0.059 0.000 1.046 228 D HN 0.623 nan 8.370 nan 0.000 0.507 229 T N -0.297 114.317 114.554 0.101 0.000 3.148 229 T HA -0.088 4.261 4.350 -0.001 0.000 0.253 229 T C 1.660 176.430 174.700 0.117 0.000 1.134 229 T CA 0.757 62.927 62.100 0.118 0.000 1.051 229 T CB -0.162 68.827 68.868 0.202 0.000 0.959 229 T HN 0.234 nan 8.240 nan 0.000 0.525 230 S N 1.553 117.335 115.700 0.138 0.000 2.461 230 S HA 0.013 4.482 4.470 -0.001 0.000 0.228 230 S C 1.115 175.761 174.600 0.077 0.000 1.005 230 S CA 0.328 58.615 58.200 0.146 0.000 0.942 230 S CB -0.905 62.411 63.200 0.193 0.000 0.776 230 S HN 0.771 nan 8.310 nan 0.000 0.514 231 T N -0.672 113.916 114.554 0.056 0.000 2.902 231 T HA 0.752 5.101 4.350 -0.001 0.000 0.283 231 T C 0.416 175.125 174.700 0.014 0.000 1.009 231 T CA -0.390 61.731 62.100 0.035 0.000 1.051 231 T CB 1.497 70.387 68.868 0.037 0.000 0.999 231 T HN 0.293 nan 8.240 nan 0.000 0.474 232 G N 0.152 108.957 108.800 0.008 0.000 2.568 232 G HA2 0.525 4.484 3.960 -0.001 0.000 0.293 232 G HA3 0.525 4.484 3.960 -0.001 0.000 0.293 232 G C -0.098 174.804 174.900 0.004 0.000 1.347 232 G CA -0.684 44.415 45.100 -0.001 0.000 1.039 232 G HN 0.968 nan 8.290 nan 0.000 0.523 233 T N -0.246 114.309 114.554 0.002 0.000 2.901 233 T HA 0.258 4.607 4.350 -0.001 0.000 0.301 233 T C 0.957 175.660 174.700 0.005 0.000 1.012 233 T CA -0.063 62.040 62.100 0.004 0.000 1.135 233 T CB -0.407 68.462 68.868 0.002 0.000 0.936 233 T HN 0.795 nan 8.240 nan 0.000 0.539 234 L N 2.560 123.787 121.223 0.007 0.000 3.660 234 L HA -0.142 4.198 4.340 -0.001 0.000 0.440 234 L C 0.232 177.107 176.870 0.008 0.000 1.262 234 L CA 0.234 55.078 54.840 0.007 0.000 0.837 234 L CB -1.439 40.623 42.059 0.005 0.000 1.689 234 L HN 0.795 nan 8.230 nan 0.000 0.890 235 D N 0.183 120.589 120.400 0.011 0.000 2.348 235 D HA 0.120 4.759 4.640 -0.001 0.000 0.253 235 D C 0.988 177.296 176.300 0.013 0.000 1.161 235 D CA 0.286 54.293 54.000 0.013 0.000 0.876 235 D CB 1.915 42.726 40.800 0.017 0.000 1.160 235 D HN 0.061 nan 8.370 nan 0.000 0.459 236 V N 4.890 124.811 119.914 0.011 0.000 2.594 236 V HA -0.237 3.882 4.120 -0.001 0.000 0.253 236 V C 2.138 178.238 176.094 0.011 0.000 1.069 236 V CA 2.426 64.732 62.300 0.010 0.000 1.082 236 V CB -0.387 31.440 31.823 0.008 0.000 0.680 236 V HN 0.713 nan 8.190 nan 0.000 0.469 237 A N -0.182 122.647 122.820 0.015 0.000 2.076 237 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 237 A C 1.875 179.469 177.584 0.016 0.000 1.160 237 A CA 2.190 54.236 52.037 0.016 0.000 0.653 237 A CB -0.957 18.058 19.000 0.025 0.000 0.801 237 A HN 0.768 nan 8.150 nan 0.000 0.455 238 N N -0.947 117.763 118.700 0.017 0.000 2.459 238 N HA -0.009 4.730 4.740 -0.001 0.000 0.181 238 N C 1.252 176.769 175.510 0.012 0.000 1.046 238 N CA 0.829 53.889 53.050 0.016 0.000 0.904 238 N CB 0.110 38.606 38.487 0.017 0.000 0.964 238 N HN 0.332 nan 8.380 nan 0.000 0.444 239 V N -0.116 119.803 119.914 0.009 0.000 2.490 239 V HA -0.085 4.034 4.120 -0.001 0.000 0.238 239 V C 2.384 178.481 176.094 0.005 0.000 1.056 239 V CA 1.700 64.004 62.300 0.007 0.000 1.075 239 V CB -0.282 31.544 31.823 0.006 0.000 0.746 239 V HN 0.414 nan 8.190 nan 0.000 0.479 240 T N -2.129 112.427 114.554 0.004 0.000 3.055 240 T HA -0.051 4.298 4.350 -0.001 0.000 0.265 240 T C 0.603 175.303 174.700 -0.000 0.000 1.111 240 T CA 0.885 62.986 62.100 0.002 0.000 1.118 240 T CB -0.033 68.835 68.868 0.001 0.000 0.909 240 T HN 0.352 nan 8.240 nan 0.000 0.501 241 D N 1.617 122.018 120.400 0.002 0.000 2.454 241 D HA 0.363 5.002 4.640 -0.001 0.000 0.247 241 D C -2.305 173.998 176.300 0.005 0.000 1.129 241 D CA -2.655 51.345 54.000 0.000 0.000 0.877 241 D CB 2.024 42.824 40.800 -0.001 0.000 1.082 241 D HN -0.083 nan 8.370 nan 0.000 0.537 242 P HA -0.117 nan 4.420 nan 0.000 0.222 242 P C 1.325 178.631 177.300 0.010 0.000 1.147 242 P CA 0.864 63.967 63.100 0.006 0.000 0.790 242 P CB 0.239 31.941 31.700 0.004 0.000 0.780 243 S N -2.265 113.440 115.700 0.009 0.000 2.474 243 S HA -0.109 4.361 4.470 -0.001 0.000 0.235 243 S C 1.696 176.310 174.600 0.024 0.000 0.997 243 S CA 1.483 59.693 58.200 0.015 0.000 0.949 243 S CB -1.670 61.538 63.200 0.013 0.000 0.766 243 S HN 0.112 nan 8.310 nan 0.000 0.517 244 T N 3.341 117.908 114.554 0.023 0.000 2.643 244 T HA 0.053 4.402 4.350 -0.001 0.000 0.264 244 T C 1.727 176.447 174.700 0.033 0.000 1.045 244 T CA 1.620 63.740 62.100 0.033 0.000 1.155 244 T CB -0.563 68.324 68.868 0.031 0.000 0.863 244 T HN 0.334 nan 8.240 nan 0.000 0.420 245 L N 0.652 121.890 121.223 0.025 0.000 2.156 245 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 245 L C 3.058 179.940 176.870 0.020 0.000 1.095 245 L CA 0.792 55.646 54.840 0.023 0.000 0.770 245 L CB -0.681 41.389 42.059 0.017 0.000 0.914 245 L HN 0.261 nan 8.230 nan 0.000 0.439 246 A N 0.398 123.229 122.820 0.019 0.000 1.902 246 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 246 A C 2.203 179.798 177.584 0.019 0.000 1.181 246 A CA 1.435 53.482 52.037 0.016 0.000 0.623 246 A CB -0.636 18.372 19.000 0.013 0.000 0.818 246 A HN 0.365 nan 8.150 nan 0.000 0.443 247 L N -0.865 120.375 121.223 0.027 0.000 2.291 247 L HA -0.085 4.254 4.340 -0.001 0.000 0.214 247 L C 2.418 179.308 176.870 0.034 0.000 1.120 247 L CA 0.598 55.458 54.840 0.033 0.000 0.799 247 L CB -0.378 41.713 42.059 0.054 0.000 0.925 247 L HN 0.488 nan 8.230 nan 0.000 0.446 248 L N 0.214 121.457 121.223 0.034 0.000 2.056 248 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 248 L C 2.588 179.472 176.870 0.022 0.000 1.078 248 L CA 1.991 56.851 54.840 0.032 0.000 0.749 248 L CB -0.695 41.383 42.059 0.033 0.000 0.901 248 L HN 0.106 nan 8.230 nan 0.000 0.433 249 A N -0.814 122.017 122.820 0.017 0.000 1.898 249 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 249 A C 2.350 179.938 177.584 0.007 0.000 1.181 249 A CA 2.305 54.349 52.037 0.011 0.000 0.620 249 A CB -1.381 17.624 19.000 0.009 0.000 0.819 249 A HN 0.637 nan 8.150 nan 0.000 0.442 250 T N -2.741 111.816 114.554 0.005 0.000 2.821 250 T HA 0.037 4.387 4.350 -0.001 0.000 0.267 250 T C 1.899 176.597 174.700 -0.002 0.000 1.046 250 T CA 1.482 63.580 62.100 -0.003 0.000 1.139 250 T CB -0.874 67.987 68.868 -0.011 0.000 0.871 250 T HN 0.402 nan 8.240 nan 0.000 0.454 251 G N 1.084 109.888 108.800 0.007 0.000 2.422 251 G HA2 0.114 4.073 3.960 -0.001 0.000 0.218 251 G HA3 0.114 4.073 3.960 -0.001 0.000 0.218 251 G C 1.833 176.739 174.900 0.010 0.000 1.140 251 G CA 0.686 45.793 45.100 0.011 0.000 0.775 251 G HN 0.732 nan 8.290 nan 0.000 0.545 252 A N 0.134 122.961 122.820 0.011 0.000 1.929 252 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 252 A C 2.557 180.144 177.584 0.005 0.000 1.176 252 A CA 1.469 53.511 52.037 0.009 0.000 0.628 252 A CB -0.490 18.516 19.000 0.010 0.000 0.816 252 A HN 0.210 nan 8.150 nan 0.000 0.444 253 V N 0.172 120.087 119.914 0.002 0.000 2.332 253 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 253 V C 2.654 178.747 176.094 -0.003 0.000 1.055 253 V CA 2.380 64.679 62.300 -0.001 0.000 1.038 253 V CB -0.704 31.117 31.823 -0.004 0.000 0.651 253 V HN 0.592 nan 8.190 nan 0.000 0.450 254 M N -1.031 118.566 119.600 -0.004 0.000 2.117 254 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 254 M C 2.171 178.470 176.300 -0.001 0.000 1.065 254 M CA 2.029 57.326 55.300 -0.005 0.000 1.114 254 M CB -0.502 32.093 32.600 -0.008 0.000 1.361 254 M HN 0.246 nan 8.290 nan 0.000 0.408 255 I N 0.490 121.061 120.570 0.002 0.000 2.361 255 I HA -0.293 3.877 4.170 -0.001 0.000 0.251 255 I C 1.522 177.641 176.117 0.003 0.000 1.133 255 I CA 1.424 62.726 61.300 0.004 0.000 1.413 255 I CB -0.422 37.582 38.000 0.007 0.000 1.073 255 I HN 0.394 nan 8.210 nan 0.000 0.424 256 N N 0.318 119.020 118.700 0.002 0.000 2.512 256 N HA -0.041 4.699 4.740 -0.001 0.000 0.183 256 N C 0.954 176.464 175.510 0.000 0.000 1.073 256 N CA 0.287 53.338 53.050 0.001 0.000 0.911 256 N CB 0.120 38.608 38.487 0.001 0.000 0.964 256 N HN 0.245 nan 8.380 nan 0.000 0.447 257 R N 0.544 121.043 120.500 -0.001 0.000 2.586 257 R HA 0.341 4.680 4.340 -0.001 0.000 0.306 257 R C 0.239 176.539 176.300 -0.001 0.000 1.079 257 R CA 0.056 56.155 56.100 -0.001 0.000 1.083 257 R CB 0.628 30.926 30.300 -0.003 0.000 1.306 257 R HN 0.047 nan 8.270 nan 0.000 0.567 258 A N 0.750 123.571 122.820 0.000 0.000 2.905 258 A HA -0.255 4.064 4.320 -0.001 0.000 0.260 258 A C 1.639 179.224 177.584 0.002 0.000 1.398 258 A CA 1.107 53.145 52.037 0.001 0.000 0.840 258 A CB -2.273 16.728 19.000 0.001 0.000 1.059 258 A HN 0.573 nan 8.150 nan 0.000 0.647 259 S N -0.997 114.704 115.700 0.001 0.000 2.414 259 S HA 0.394 4.864 4.470 -0.001 0.000 0.227 259 S C 2.236 176.838 174.600 0.004 0.000 1.022 259 S CA 1.451 59.652 58.200 0.002 0.000 0.958 259 S CB -0.465 62.736 63.200 0.001 0.000 0.797 259 S HN 2.726 nan 8.310 nan 0.000 0.493 260 G N 1.703 110.506 108.800 0.004 0.000 2.741 260 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.222 260 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.222 260 G C -0.496 174.408 174.900 0.007 0.000 1.364 260 G CA -0.364 44.738 45.100 0.004 0.000 0.866 260 G HN 1.045 nan 8.290 nan 0.000 0.555 261 Q N -0.005 119.798 119.800 0.006 0.000 2.333 261 Q HA 0.379 4.718 4.340 -0.001 0.000 0.299 261 Q C 0.463 176.473 176.000 0.017 0.000 1.067 261 Q CA 0.867 56.675 55.803 0.010 0.000 0.943 261 Q CB 0.267 29.005 28.738 -0.000 0.000 1.233 261 Q HN 1.329 nan 8.270 nan 0.000 0.401 262 N N -0.219 118.499 118.700 0.029 0.000 3.106 262 N HA 0.172 4.911 4.740 -0.001 0.000 0.253 262 N C -1.257 174.294 175.510 0.068 0.000 1.506 262 N CA -0.371 52.704 53.050 0.042 0.000 0.876 262 N CB 0.566 39.068 38.487 0.025 0.000 1.452 262 N HN 0.598 nan 8.380 nan 0.000 0.542 263 D N -2.516 117.938 120.400 0.090 0.000 2.363 263 D HA 0.287 4.926 4.640 -0.001 0.000 0.214 263 D C 1.094 177.458 176.300 0.106 0.000 1.093 263 D CA 0.408 54.490 54.000 0.137 0.000 0.837 263 D CB -0.141 40.789 40.800 0.217 0.000 0.948 263 D HN 1.063 nan 8.370 nan 0.000 0.507 264 G N 0.116 108.945 108.800 0.048 0.000 2.284 264 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 264 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 264 G C 0.743 175.615 174.900 -0.048 0.000 1.009 264 G CA 0.249 45.359 45.100 0.018 0.000 0.625 264 G HN 0.355 nan 8.290 nan 0.000 0.501 265 L N -0.300 120.851 121.223 -0.120 0.000 2.953 265 L HA 0.416 4.756 4.340 -0.001 0.000 0.258 265 L C 0.007 176.766 176.870 -0.185 0.000 1.100 265 L CA 0.307 55.007 54.840 -0.233 0.000 0.971 265 L CB 1.537 43.277 42.059 -0.532 0.000 1.474 265 L HN 0.091 nan 8.230 nan 0.000 0.540 266 V N 0.454 120.301 119.914 -0.112 0.000 2.577 266 V HA 0.314 4.433 4.120 -0.001 0.000 0.303 266 V C 0.116 176.223 176.094 0.022 0.000 1.042 266 V CA -0.782 61.500 62.300 -0.029 0.000 0.872 266 V CB 1.808 33.648 31.823 0.027 0.000 0.998 266 V HN 0.284 nan 8.190 nan 0.000 0.423 267 S N 4.774 120.483 115.700 0.016 0.000 2.614 267 S HA 0.313 4.782 4.470 -0.001 0.000 0.265 267 S C 1.166 175.787 174.600 0.035 0.000 1.303 267 S CA -0.132 58.081 58.200 0.023 0.000 1.000 267 S CB 1.185 64.393 63.200 0.013 0.000 0.935 267 S HN 0.788 nan 8.310 nan 0.000 0.551 268 R N 0.114 120.631 120.500 0.029 0.000 2.083 268 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 268 R C 2.065 178.382 176.300 0.028 0.000 1.137 268 R CA 2.085 58.201 56.100 0.027 0.000 0.951 268 R CB -1.104 29.199 30.300 0.006 0.000 0.851 268 R HN 0.827 nan 8.270 nan 0.000 0.434 269 C N -0.301 119.011 119.300 0.021 0.000 2.432 269 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 269 C C 3.007 178.018 174.990 0.034 0.000 1.249 269 C CA 1.271 60.303 59.018 0.023 0.000 1.725 269 C CB -0.902 26.847 27.740 0.016 0.000 2.028 269 C HN 0.633 nan 8.230 nan 0.000 0.477 270 S N 1.052 116.771 115.700 0.032 0.000 2.423 270 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 270 S C 2.028 176.659 174.600 0.051 0.000 1.014 270 S CA 1.730 59.951 58.200 0.035 0.000 0.965 270 S CB -0.335 62.878 63.200 0.021 0.000 0.785 270 S HN 0.801 nan 8.310 nan 0.000 0.495 271 S N 0.669 116.405 115.700 0.061 0.000 2.489 271 S HA 0.191 4.660 4.470 -0.001 0.000 0.228 271 S C 0.580 175.245 174.600 0.108 0.000 0.995 271 S CA -0.141 58.107 58.200 0.080 0.000 0.934 271 S CB -0.643 62.611 63.200 0.090 0.000 0.771 271 S HN 0.472 nan 8.310 nan 0.000 0.522 272 L N 2.188 123.472 121.223 0.102 0.000 2.477 272 L HA 0.450 4.789 4.340 -0.001 0.000 0.272 272 L C -0.487 176.508 176.870 0.208 0.000 1.157 272 L CA -0.170 54.741 54.840 0.118 0.000 0.889 272 L CB 0.055 42.155 42.059 0.067 0.000 1.158 272 L HN 0.348 nan 8.230 nan 0.000 0.473 273 F N 2.805 122.764 119.950 0.015 0.000 2.622 273 F HA 0.598 5.124 4.527 -0.002 0.000 0.318 273 F C 0.543 176.353 175.800 0.017 0.000 1.135 273 F CA 0.333 58.343 58.000 0.016 0.000 1.015 273 F CB 1.285 40.297 39.000 0.020 0.000 1.275 273 F HN 0.655 nan 8.300 nan 0.000 0.457 274 G N 4.504 112.915 108.800 -0.649 0.000 2.582 274 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.288 274 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.288 274 G C -0.371 174.425 174.900 -0.173 0.000 1.247 274 G CA 0.320 45.131 45.100 -0.483 0.000 0.972 274 G HN 1.022 nan 8.290 nan 0.000 0.557 275 Q N -0.056 119.689 119.800 -0.091 0.000 2.307 275 Q HA 0.469 4.808 4.340 -0.001 0.000 0.261 275 Q C -0.020 175.982 176.000 0.003 0.000 1.051 275 Q CA -0.596 55.190 55.803 -0.028 0.000 0.911 275 Q CB 0.657 29.397 28.738 0.003 0.000 1.227 275 Q HN 0.545 nan 8.270 nan 0.000 0.418 276 V N 7.106 127.019 119.914 -0.002 0.000 2.427 276 V HA -0.010 4.110 4.120 -0.001 0.000 0.268 276 V C 1.372 177.466 176.094 -0.001 0.000 1.046 276 V CA -0.280 62.026 62.300 0.010 0.000 0.970 276 V CB 0.622 32.446 31.823 0.001 0.000 1.001 276 V HN 0.885 nan 8.190 nan 0.000 0.476 277 I N 2.955 123.532 120.570 0.012 0.000 2.252 277 I HA -0.012 4.157 4.170 -0.001 0.000 0.245 277 I C 1.074 177.157 176.117 -0.057 0.000 1.102 277 I CA 1.385 62.692 61.300 0.012 0.000 1.385 277 I CB -0.287 37.747 38.000 0.056 0.000 1.064 277 I HN 0.719 nan 8.210 nan 0.000 0.414 278 S N -0.953 114.688 115.700 -0.098 0.000 2.586 278 S HA 0.338 4.807 4.470 -0.001 0.000 0.277 278 S C 0.149 174.599 174.600 -0.250 0.000 1.131 278 S CA 0.020 58.050 58.200 -0.284 0.000 0.848 278 S CB 1.246 64.044 63.200 -0.668 0.000 1.091 278 S HN 0.279 nan 8.310 nan 0.000 0.453 279 T N -0.595 113.801 114.554 -0.264 0.000 3.111 279 T HA 0.215 4.565 4.350 -0.001 0.000 0.284 279 T C 1.182 175.727 174.700 -0.257 0.000 0.983 279 T CA 0.526 62.527 62.100 -0.166 0.000 0.900 279 T CB -0.095 68.728 68.868 -0.074 0.000 1.132 279 T HN 0.748 nan 8.240 nan 0.000 0.531 280 S N -0.102 115.332 115.700 -0.444 0.000 2.575 280 S HA 0.220 4.689 4.470 -0.001 0.000 0.215 280 S C 0.122 174.355 174.600 -0.612 0.000 0.966 280 S CA -0.650 57.270 58.200 -0.466 0.000 0.911 280 S CB -0.869 62.091 63.200 -0.400 0.000 0.780 280 S HN 0.445 nan 8.310 nan 0.000 0.514 281 Y N 2.685 122.688 120.300 -0.495 0.000 2.712 281 Y HA 0.131 4.681 4.550 -0.000 0.000 0.333 281 Y C 0.842 176.370 175.900 -0.619 0.000 1.225 281 Y CA -0.272 57.367 58.100 -0.767 0.000 1.499 281 Y CB -0.201 37.459 38.460 -1.333 0.000 1.288 281 Y HN 0.325 nan 8.280 nan 0.000 0.575 282 H N 2.120 121.049 119.070 -0.235 0.000 2.799 282 H HA 0.117 4.672 4.556 -0.002 0.000 0.225 282 H C -0.999 174.419 175.328 0.150 0.000 1.904 282 H CA -0.281 55.748 56.048 -0.031 0.000 1.344 282 H CB -0.422 29.337 29.762 -0.006 0.000 1.744 282 H HN 0.395 nan 8.280 nan 0.000 0.542 283 W N 1.402 122.789 121.300 0.145 0.000 2.844 283 W HA 0.212 4.873 4.660 0.001 0.000 0.340 283 W C 0.042 176.608 176.519 0.080 0.000 1.093 283 W CA -1.398 56.005 57.345 0.096 0.000 1.212 283 W CB 0.866 30.367 29.460 0.068 0.000 1.422 283 W HN 0.379 nan 8.180 nan 0.000 0.515 284 N N -0.556 118.315 118.700 0.284 0.000 2.491 284 N HA 0.126 4.865 4.740 -0.001 0.000 0.279 284 N C 0.808 176.415 175.510 0.162 0.000 1.236 284 N CA -0.185 52.979 53.050 0.190 0.000 0.982 284 N CB 0.311 38.877 38.487 0.131 0.000 1.194 284 N HN 0.434 nan 8.380 nan 0.000 0.582 285 H N -0.954 118.142 119.070 0.044 0.000 2.387 285 H HA 0.038 4.593 4.556 -0.002 0.000 0.299 285 H C 1.162 176.462 175.328 -0.047 0.000 1.099 285 H CA 1.721 57.775 56.048 0.010 0.000 1.315 285 H CB 0.036 29.803 29.762 0.008 0.000 1.380 285 H HN 0.467 nan 8.280 nan 0.000 0.513 286 L N -0.100 121.111 121.223 -0.021 0.000 2.375 286 L HA -0.035 4.304 4.340 -0.001 0.000 0.215 286 L C 1.688 178.431 176.870 -0.211 0.000 1.108 286 L CA 0.948 55.717 54.840 -0.118 0.000 0.830 286 L CB -0.165 41.865 42.059 -0.047 0.000 0.959 286 L HN 0.233 nan 8.230 nan 0.000 0.457 287 D N 0.005 120.271 120.400 -0.222 0.000 2.178 287 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 287 D C 1.919 177.732 176.300 -0.811 0.000 0.980 287 D CA 0.940 54.685 54.000 -0.425 0.000 0.842 287 D CB 0.150 40.734 40.800 -0.360 0.000 0.948 287 D HN 0.413 nan 8.370 nan 0.000 0.472 288 E N 0.101 119.888 120.200 -0.689 0.000 2.209 288 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 288 E C 1.545 177.799 176.600 -0.577 0.000 0.993 288 E CA 0.655 56.600 56.400 -0.759 0.000 0.819 288 E CB -0.022 29.461 29.700 -0.362 0.000 0.745 288 E HN 0.494 nan 8.360 nan 0.000 0.477 289 I N -2.280 118.036 120.570 -0.423 0.000 3.736 289 I HA 0.311 4.480 4.170 -0.001 0.000 0.338 289 I C -0.115 175.848 176.117 -0.256 0.000 1.558 289 I CA -0.651 60.472 61.300 -0.294 0.000 1.147 289 I CB 0.062 37.929 38.000 -0.222 0.000 1.275 289 I HN -0.150 nan 8.210 nan 0.000 0.454 290 N N 2.408 120.910 118.700 -0.331 0.000 2.705 290 N HA -0.202 4.537 4.740 -0.001 0.000 0.255 290 N C -0.190 175.217 175.510 -0.172 0.000 1.008 290 N CA 0.848 53.748 53.050 -0.250 0.000 0.742 290 N CB -0.297 38.081 38.487 -0.182 0.000 0.906 290 N HN 0.659 nan 8.380 nan 0.000 0.541 291 Q N -0.153 119.542 119.800 -0.176 0.000 2.934 291 Q HA 0.448 4.787 4.340 -0.001 0.000 0.219 291 Q C 0.430 176.380 176.000 -0.085 0.000 1.024 291 Q CA -0.865 54.869 55.803 -0.116 0.000 0.928 291 Q CB 0.356 29.029 28.738 -0.108 0.000 1.594 291 Q HN 0.372 nan 8.270 nan 0.000 0.485 292 L N 2.184 123.375 121.223 -0.054 0.000 2.667 292 L HA -0.126 4.214 4.340 -0.001 0.000 0.278 292 L C 0.684 177.530 176.870 -0.041 0.000 1.217 292 L CA 0.282 55.096 54.840 -0.043 0.000 0.935 292 L CB -0.539 41.504 42.059 -0.027 0.000 1.193 292 L HN 0.580 nan 8.230 nan 0.000 0.493 293 L N 4.196 125.394 121.223 -0.043 0.000 3.742 293 L HA -0.310 4.029 4.340 -0.001 0.000 0.431 293 L C 1.275 178.122 176.870 -0.039 0.000 1.220 293 L CA 0.636 55.454 54.840 -0.037 0.000 0.863 293 L CB -2.183 39.861 42.059 -0.026 0.000 1.751 293 L HN 1.160 nan 8.230 nan 0.000 0.922 294 G N -1.810 106.957 108.800 -0.054 0.000 2.162 294 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 294 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 294 G C 0.228 175.102 174.900 -0.042 0.000 0.976 294 G CA 0.121 45.188 45.100 -0.056 0.000 0.655 294 G HN 0.333 nan 8.290 nan 0.000 0.533 295 V N 2.171 122.064 119.914 -0.035 0.000 2.530 295 V HA 0.636 4.755 4.120 -0.001 0.000 0.282 295 V C 0.832 176.916 176.094 -0.017 0.000 1.048 295 V CA 0.533 62.822 62.300 -0.018 0.000 0.997 295 V CB 1.000 32.816 31.823 -0.012 0.000 0.987 295 V HN 0.752 nan 8.190 nan 0.000 0.477 296 R N 3.289 123.793 120.500 0.006 0.000 2.739 296 R HA 0.707 5.046 4.340 -0.001 0.000 0.271 296 R C 0.049 176.383 176.300 0.057 0.000 1.010 296 R CA -0.727 55.392 56.100 0.032 0.000 0.897 296 R CB 1.430 31.756 30.300 0.042 0.000 1.236 296 R HN 0.701 nan 8.270 nan 0.000 0.466 297 G N -0.058 108.791 108.800 0.081 0.000 2.732 297 G HA2 0.267 4.226 3.960 -0.001 0.000 0.244 297 G HA3 0.267 4.226 3.960 -0.001 0.000 0.244 297 G C 0.940 175.880 174.900 0.066 0.000 1.226 297 G CA -0.107 45.035 45.100 0.070 0.000 0.860 297 G HN 0.774 nan 8.290 nan 0.000 0.583 298 A N 0.499 123.342 122.820 0.039 0.000 2.019 298 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 298 A C 2.045 179.637 177.584 0.012 0.000 1.164 298 A CA 1.567 53.618 52.037 0.023 0.000 0.644 298 A CB -0.184 18.821 19.000 0.008 0.000 0.805 298 A HN 0.552 nan 8.150 nan 0.000 0.449 299 N N -0.099 118.601 118.700 -0.001 0.000 2.336 299 N HA 0.207 4.946 4.740 -0.001 0.000 0.189 299 N C 0.439 175.953 175.510 0.007 0.000 1.113 299 N CA 0.723 53.731 53.050 -0.070 0.000 0.858 299 N CB -0.098 38.271 38.487 -0.196 0.000 0.970 299 N HN 0.430 nan 8.380 nan 0.000 0.471 300 A N 1.013 123.914 122.820 0.135 0.000 2.401 300 A HA 0.263 4.582 4.320 -0.001 0.000 0.259 300 A C 0.293 178.048 177.584 0.286 0.000 1.103 300 A CA -0.289 51.923 52.037 0.291 0.000 0.789 300 A CB 0.435 19.685 19.000 0.416 0.000 1.035 300 A HN 0.092 nan 8.150 nan 0.000 0.491 301 E N 0.729 121.106 120.200 0.295 0.000 2.392 301 E HA 0.236 4.586 4.350 -0.001 0.000 0.256 301 E C -0.325 176.560 176.600 0.475 0.000 1.145 301 E CA -0.150 56.407 56.400 0.263 0.000 0.929 301 E CB 0.514 30.248 29.700 0.056 0.000 0.998 301 E HN 0.602 nan 8.360 nan 0.000 0.442 302 D N 1.677 122.250 120.400 0.289 0.000 2.336 302 D HA 0.060 4.699 4.640 -0.001 0.000 0.249 302 D C -1.727 174.709 176.300 0.227 0.000 1.213 302 D CA -2.211 51.913 54.000 0.208 0.000 0.870 302 D CB 0.972 41.841 40.800 0.115 0.000 1.076 302 D HN 0.099 nan 8.370 nan 0.000 0.483 303 P HA -0.108 nan 4.420 nan 0.000 0.222 303 P C 1.489 178.733 177.300 -0.093 0.000 1.153 303 P CA 0.276 63.275 63.100 -0.169 0.000 0.798 303 P CB 0.511 31.786 31.700 -0.708 0.000 0.796 304 V N 1.237 121.115 119.914 -0.060 0.000 2.307 304 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 304 V C 2.896 178.996 176.094 0.011 0.000 1.045 304 V CA 2.280 64.560 62.300 -0.034 0.000 1.024 304 V CB -1.739 30.067 31.823 -0.028 0.000 0.651 304 V HN 0.101 nan 8.190 nan 0.000 0.449 305 A N -0.274 122.569 122.820 0.038 0.000 1.930 305 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 305 A C 2.385 180.015 177.584 0.076 0.000 1.175 305 A CA 1.896 53.967 52.037 0.056 0.000 0.627 305 A CB -0.629 18.411 19.000 0.066 0.000 0.815 305 A HN 0.332 nan 8.150 nan 0.000 0.443 306 V N 0.132 120.103 119.914 0.094 0.000 2.343 306 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 306 V C 2.394 178.553 176.094 0.108 0.000 1.051 306 V CA 2.037 64.401 62.300 0.108 0.000 1.036 306 V CB -0.621 31.264 31.823 0.104 0.000 0.654 306 V HN 0.577 nan 8.190 nan 0.000 0.451 307 I N -0.604 120.009 120.570 0.071 0.000 2.252 307 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 307 I C 2.737 178.915 176.117 0.101 0.000 1.102 307 I CA 1.430 62.778 61.300 0.081 0.000 1.385 307 I CB -0.420 37.592 38.000 0.019 0.000 1.064 307 I HN 0.190 nan 8.210 nan 0.000 0.414 308 R N 0.563 121.103 120.500 0.067 0.000 2.083 308 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 308 R C 2.279 178.620 176.300 0.068 0.000 1.137 308 R CA 2.176 58.308 56.100 0.054 0.000 0.951 308 R CB -0.348 29.975 30.300 0.038 0.000 0.851 308 R HN 0.263 nan 8.270 nan 0.000 0.434 309 T N -0.459 114.148 114.554 0.089 0.000 2.759 309 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 309 T C 1.493 176.266 174.700 0.121 0.000 1.042 309 T CA 1.842 63.999 62.100 0.096 0.000 1.140 309 T CB -0.432 68.503 68.868 0.111 0.000 0.864 309 T HN 0.469 nan 8.240 nan 0.000 0.455 310 H N 0.604 119.705 119.070 0.053 0.000 2.389 310 H HA 0.039 4.595 4.556 -0.001 0.000 0.299 310 H C 2.000 177.352 175.328 0.039 0.000 1.081 310 H CA 1.014 57.094 56.048 0.053 0.000 1.345 310 H CB -0.459 29.341 29.762 0.064 0.000 1.393 310 H HN 0.137 nan 8.280 nan 0.000 0.520 311 V N 0.986 120.901 119.914 0.002 0.000 2.427 311 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 311 V C 2.491 178.540 176.094 -0.076 0.000 1.051 311 V CA 1.977 64.239 62.300 -0.064 0.000 1.048 311 V CB -0.629 31.192 31.823 -0.003 0.000 0.666 311 V HN 0.643 nan 8.190 nan 0.000 0.456 312 N N 0.621 119.300 118.700 -0.034 0.000 2.166 312 N HA -0.238 4.501 4.740 -0.001 0.000 0.186 312 N C 2.151 177.631 175.510 -0.049 0.000 1.019 312 N CA 1.633 54.667 53.050 -0.027 0.000 0.856 312 N CB -0.065 38.422 38.487 0.001 0.000 0.993 312 N HN 0.466 nan 8.380 nan 0.000 0.426 313 R N 0.799 121.256 120.500 -0.070 0.000 2.083 313 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 313 R C 2.493 178.714 176.300 -0.132 0.000 1.137 313 R CA 1.084 57.135 56.100 -0.081 0.000 0.951 313 R CB -0.281 29.989 30.300 -0.049 0.000 0.851 313 R HN 0.245 nan 8.270 nan 0.000 0.434 314 L N 0.918 121.998 121.223 -0.238 0.000 2.012 314 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 314 L C 2.822 179.639 176.870 -0.088 0.000 1.073 314 L CA 1.822 56.555 54.840 -0.179 0.000 0.748 314 L CB -0.575 41.357 42.059 -0.211 0.000 0.891 314 L HN 0.308 nan 8.230 nan 0.000 0.431 315 K N 0.761 121.118 120.400 -0.072 0.000 2.044 315 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 315 K C 2.037 178.619 176.600 -0.030 0.000 1.049 315 K CA 1.493 57.756 56.287 -0.041 0.000 0.927 315 K CB -0.138 32.344 32.500 -0.030 0.000 0.713 315 K HN 0.275 nan 8.250 nan 0.000 0.443 316 L N 0.696 121.900 121.223 -0.030 0.000 2.465 316 L HA -0.094 4.245 4.340 -0.001 0.000 0.224 316 L C 1.976 178.836 176.870 -0.017 0.000 1.145 316 L CA 0.432 55.261 54.840 -0.019 0.000 0.834 316 L CB -0.183 41.868 42.059 -0.013 0.000 0.944 316 L HN 0.243 nan 8.230 nan 0.000 0.451 317 Q N 0.035 119.821 119.800 -0.025 0.000 2.403 317 Q HA 0.107 4.446 4.340 -0.001 0.000 0.203 317 Q C 1.510 177.501 176.000 -0.014 0.000 0.932 317 Q CA 0.761 56.553 55.803 -0.018 0.000 0.945 317 Q CB 0.660 29.386 28.738 -0.022 0.000 1.045 317 Q HN 0.541 nan 8.270 nan 0.000 0.511 318 G N 0.387 109.178 108.800 -0.016 0.000 2.141 318 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.231 318 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.231 318 G C 0.342 175.235 174.900 -0.011 0.000 0.984 318 G CA 0.377 45.470 45.100 -0.011 0.000 0.660 318 G HN 0.322 nan 8.290 nan 0.000 0.525 319 V N 0.000 119.904 119.914 -0.016 0.000 2.409 319 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 319 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 319 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556