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 1l8r_1_A DATA FIRST_RESID 182 DATA SEQUENCE GSQNNECKXV DLRGAKVASF TVEGCELICL PQAFDLFLKH LVGGLHTVYT DATA SEQUENCE KLKRLEITPV VCNVEQVRIL RGLGAIQPGV NRCKLISRKD FETLYNDCTN DATA SEQUENCE A 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 182 G HA2 0.000 nan 3.960 nan 0.000 0.244 182 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 182 G C 0.000 174.908 174.900 0.013 0.000 0.946 182 G CA 0.000 45.106 45.100 0.010 0.000 0.502 183 S N -0.401 115.303 115.700 0.007 0.000 2.572 183 S HA 0.229 4.692 4.470 -0.012 0.000 0.279 183 S C 1.161 175.776 174.600 0.025 0.000 1.341 183 S CA 0.306 58.512 58.200 0.010 0.000 1.043 183 S CB 1.764 64.964 63.200 -0.000 0.000 0.887 183 S HN 0.737 nan 8.310 nan 0.000 0.516 184 Q N 1.861 121.679 119.800 0.031 0.000 2.291 184 Q HA -0.168 4.165 4.340 -0.012 0.000 0.206 184 Q C 1.792 177.838 176.000 0.077 0.000 0.976 184 Q CA 1.974 57.806 55.803 0.049 0.000 0.875 184 Q CB -0.466 28.295 28.738 0.039 0.000 0.927 184 Q HN 0.910 nan 8.270 nan 0.000 0.450 185 N N -0.980 117.753 118.700 0.055 0.000 2.512 185 N HA -0.116 4.617 4.740 -0.012 0.000 0.183 185 N C 0.293 175.837 175.510 0.058 0.000 1.073 185 N CA 0.805 53.894 53.050 0.065 0.000 0.911 185 N CB -0.215 38.278 38.487 0.010 0.000 0.964 185 N HN 0.208 nan 8.380 nan 0.000 0.447 186 N N 0.585 119.313 118.700 0.045 0.000 2.230 186 N HA 0.040 4.773 4.740 -0.012 0.000 0.202 186 N C -0.577 175.094 175.510 0.269 0.000 1.119 186 N CA 0.106 53.156 53.050 0.001 0.000 0.851 186 N CB 0.467 38.924 38.487 -0.050 0.000 0.990 186 N HN 0.257 nan 8.380 nan 0.000 0.497 187 E N 0.834 121.217 120.200 0.304 0.000 2.130 187 E HA 0.089 4.432 4.350 -0.012 0.000 0.284 187 E C -0.312 176.419 176.600 0.219 0.000 1.018 187 E CA -0.225 56.318 56.400 0.237 0.000 0.817 187 E CB 1.740 31.509 29.700 0.115 0.000 1.078 187 E HN 0.045 nan 8.360 nan 0.000 0.396 188 C N 4.376 123.710 119.300 0.057 0.000 2.382 188 C HA 0.644 5.097 4.460 -0.012 0.000 0.363 188 C C 0.075 174.916 174.990 -0.248 0.000 1.213 188 C CA -0.161 58.590 59.018 -0.446 0.000 2.363 188 C CB -0.245 27.211 27.740 -0.474 0.000 2.397 188 C HN 0.915 nan 8.230 nan 0.000 0.573 192 D N 0.867 121.253 120.400 -0.023 0.000 2.256 192 D HA 0.652 5.285 4.640 -0.012 0.000 0.250 192 D C -0.843 175.448 176.300 -0.015 0.000 1.093 192 D CA -0.105 53.888 54.000 -0.012 0.000 0.882 192 D CB 1.627 42.420 40.800 -0.012 0.000 1.185 192 D HN 0.915 nan 8.370 nan 0.000 0.437 193 L N 4.302 125.529 121.223 0.007 0.000 2.504 193 L HA 0.421 4.754 4.340 -0.012 0.000 0.265 193 L C -0.446 176.396 176.870 -0.046 0.000 0.975 193 L CA -0.390 54.436 54.840 -0.024 0.000 0.864 193 L CB 0.805 42.862 42.059 -0.003 0.000 1.212 193 L HN 0.615 nan 8.230 nan 0.000 0.416 194 R N 3.990 124.382 120.500 -0.179 0.000 3.416 194 R HA -0.211 4.122 4.340 -0.012 0.000 0.263 194 R C 1.028 177.304 176.300 -0.041 0.000 1.053 194 R CA 0.810 56.746 56.100 -0.273 0.000 0.705 194 R CB -2.030 27.761 30.300 -0.849 0.000 1.124 194 R HN 1.326 nan 8.270 nan 0.000 0.444 195 G N -2.282 106.524 108.800 0.010 0.000 2.179 195 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.260 195 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.260 195 G C 0.181 175.134 174.900 0.090 0.000 0.977 195 G CA 0.285 45.414 45.100 0.049 0.000 0.641 195 G HN 0.943 nan 8.290 nan 0.000 0.533 196 A N -0.490 122.423 122.820 0.155 0.000 2.313 196 A HA 0.825 5.139 4.320 -0.012 0.000 0.323 196 A C -0.023 177.595 177.584 0.056 0.000 1.133 196 A CA -0.593 51.512 52.037 0.113 0.000 0.847 196 A CB 1.170 20.258 19.000 0.147 0.000 1.308 196 A HN 0.111 nan 8.150 nan 0.000 0.475 197 K N 0.840 121.245 120.400 0.008 0.000 2.185 197 K HA 0.547 4.860 4.320 -0.012 0.000 0.269 197 K C -0.702 175.879 176.600 -0.033 0.000 0.987 197 K CA -0.207 56.071 56.287 -0.015 0.000 0.865 197 K CB 1.339 33.823 32.500 -0.026 0.000 1.090 197 K HN 0.826 nan 8.250 nan 0.000 0.450 198 V N -1.272 118.617 119.914 -0.043 0.000 3.007 198 V HA 0.783 4.896 4.120 -0.012 0.000 0.311 198 V C -0.303 175.739 176.094 -0.086 0.000 1.120 198 V CA -1.365 60.898 62.300 -0.062 0.000 0.980 198 V CB 1.728 33.513 31.823 -0.063 0.000 1.033 198 V HN 0.730 nan 8.190 nan 0.000 0.429 199 A N 1.917 124.678 122.820 -0.099 0.000 2.371 199 A HA 0.807 5.120 4.320 -0.012 0.000 0.257 199 A C 0.301 177.764 177.584 -0.201 0.000 1.089 199 A CA 0.437 52.373 52.037 -0.168 0.000 0.794 199 A CB 0.698 19.608 19.000 -0.150 0.000 1.029 199 A HN 1.887 nan 8.150 nan 0.000 0.488 200 S N 0.404 115.897 115.700 -0.345 0.000 2.588 200 S HA 0.838 5.301 4.470 -0.012 0.000 0.275 200 S C -1.538 172.730 174.600 -0.552 0.000 1.130 200 S CA -0.502 57.526 58.200 -0.286 0.000 0.855 200 S CB 0.666 63.778 63.200 -0.146 0.000 1.116 200 S HN 0.570 nan 8.310 nan 0.000 0.472 201 F N 0.943 120.896 119.950 0.005 0.000 2.578 201 F HA 0.459 4.984 4.527 -0.005 0.000 0.311 201 F C 0.217 176.021 175.800 0.007 0.000 1.094 201 F CA -0.504 57.500 58.000 0.006 0.000 0.923 201 F CB 2.495 41.500 39.000 0.007 0.000 1.230 201 F HN 0.423 nan 8.300 nan 0.000 0.450 202 T N 3.216 117.885 114.554 0.193 0.000 2.753 202 T HA 0.577 4.920 4.350 -0.012 0.000 0.297 202 T C -0.629 174.133 174.700 0.105 0.000 0.981 202 T CA -0.427 61.740 62.100 0.112 0.000 0.956 202 T CB 0.599 69.509 68.868 0.069 0.000 0.936 202 T HN 0.259 nan 8.240 nan 0.000 0.463 203 V N 3.738 123.702 119.914 0.084 0.000 2.495 203 V HA 0.389 4.502 4.120 -0.012 0.000 0.298 203 V C 0.641 176.757 176.094 0.036 0.000 1.031 203 V CA -0.882 61.450 62.300 0.053 0.000 0.871 203 V CB 1.384 33.234 31.823 0.046 0.000 0.988 203 V HN 0.990 nan 8.190 nan 0.000 0.432 204 E N 3.203 123.417 120.200 0.024 0.000 2.360 204 E HA -0.282 4.061 4.350 -0.012 0.000 0.238 204 E C 1.220 177.832 176.600 0.021 0.000 1.186 204 E CA 0.626 57.037 56.400 0.018 0.000 0.719 204 E CB -1.103 28.605 29.700 0.014 0.000 1.236 204 E HN 1.547 nan 8.360 nan 0.000 0.386 205 G N -0.933 107.881 108.800 0.025 0.000 2.155 205 G HA2 -0.386 3.567 3.960 -0.012 0.000 0.257 205 G HA3 -0.386 3.567 3.960 -0.012 0.000 0.257 205 G C 0.110 175.026 174.900 0.026 0.000 0.983 205 G CA 0.364 45.478 45.100 0.023 0.000 0.676 205 G HN 0.591 nan 8.290 nan 0.000 0.528 206 C N 0.201 119.521 119.300 0.033 0.000 2.441 206 C HA 0.682 5.135 4.460 -0.012 0.000 0.318 206 C C 0.434 175.450 174.990 0.045 0.000 1.222 206 C CA -0.899 58.140 59.018 0.035 0.000 1.474 206 C CB 1.407 29.168 27.740 0.035 0.000 2.125 206 C HN 0.514 nan 8.230 nan 0.000 0.479 207 E N 4.612 124.835 120.200 0.038 0.000 2.217 207 E HA 0.456 4.799 4.350 -0.012 0.000 0.279 207 E C -1.069 175.559 176.600 0.047 0.000 1.068 207 E CA 0.009 56.432 56.400 0.038 0.000 0.882 207 E CB 0.493 30.204 29.700 0.019 0.000 1.039 207 E HN 0.639 nan 8.360 nan 0.000 0.418 208 L N 5.792 127.054 121.223 0.065 0.000 2.342 208 L HA 0.544 4.877 4.340 -0.012 0.000 0.271 208 L C 0.033 176.939 176.870 0.061 0.000 1.008 208 L CA -1.229 53.657 54.840 0.076 0.000 0.818 208 L CB 1.422 43.544 42.059 0.104 0.000 1.296 208 L HN 0.525 nan 8.230 nan 0.000 0.427 209 I N -1.118 119.481 120.570 0.048 0.000 2.910 209 I HA 0.338 4.501 4.170 -0.012 0.000 0.310 209 I C -0.138 176.004 176.117 0.041 0.000 1.043 209 I CA -0.999 60.307 61.300 0.009 0.000 1.053 209 I CB 1.613 39.583 38.000 -0.050 0.000 1.242 209 I HN 0.664 nan 8.210 nan 0.000 0.452 210 C N 5.148 124.464 119.300 0.026 0.000 2.663 210 C HA 0.144 4.597 4.460 -0.012 0.000 0.398 210 C C 1.863 176.885 174.990 0.053 0.000 1.356 210 C CA -0.320 58.736 59.018 0.064 0.000 1.629 210 C CB -1.520 26.251 27.740 0.052 0.000 2.402 210 C HN 0.792 nan 8.230 nan 0.000 0.598 211 L N 8.720 130.010 121.223 0.110 0.000 1.989 211 L HA 0.081 4.415 4.340 -0.012 0.000 0.211 211 L C -0.660 176.325 176.870 0.192 0.000 1.071 211 L CA 2.277 57.218 54.840 0.169 0.000 0.749 211 L CB -1.473 40.721 42.059 0.226 0.000 0.890 211 L HN 0.481 nan 8.230 nan 0.000 0.431 212 P HA -0.216 nan 4.420 nan 0.000 0.216 212 P C 1.493 178.913 177.300 0.199 0.000 1.150 212 P CA 1.497 64.701 63.100 0.173 0.000 0.837 212 P CB -0.064 31.702 31.700 0.109 0.000 0.786 213 Q N -0.380 119.481 119.800 0.102 0.000 2.046 213 Q HA -0.154 4.179 4.340 -0.012 0.000 0.200 213 Q C 2.042 178.035 176.000 -0.011 0.000 0.975 213 Q CA 1.795 57.617 55.803 0.032 0.000 0.836 213 Q CB -0.667 28.067 28.738 -0.007 0.000 0.896 213 Q HN 0.088 nan 8.270 nan 0.000 0.428 214 A N 0.315 123.115 122.820 -0.034 0.000 1.933 214 A HA -0.184 4.129 4.320 -0.012 0.000 0.218 214 A C 1.842 179.524 177.584 0.164 0.000 1.175 214 A CA 1.268 53.220 52.037 -0.142 0.000 0.628 214 A CB -0.956 17.598 19.000 -0.744 0.000 0.814 214 A HN 0.642 nan 8.150 nan 0.000 0.444 215 F N 1.598 121.648 119.950 0.168 0.000 2.069 215 F HA -0.204 4.315 4.527 -0.013 0.000 0.298 215 F C 1.724 177.596 175.800 0.119 0.000 1.113 215 F CA 2.208 60.358 58.000 0.248 0.000 1.214 215 F CB -0.308 38.791 39.000 0.165 0.000 0.978 215 F HN 0.251 nan 8.300 nan 0.000 0.474 216 D N 0.649 121.016 120.400 -0.055 0.000 2.182 216 D HA -0.169 4.464 4.640 -0.012 0.000 0.201 216 D C 2.403 178.530 176.300 -0.289 0.000 0.986 216 D CA 1.501 55.373 54.000 -0.214 0.000 0.847 216 D CB -0.418 40.354 40.800 -0.046 0.000 0.942 216 D HN 0.376 nan 8.370 nan 0.000 0.467 217 L N -1.148 119.866 121.223 -0.349 0.000 2.162 217 L HA -0.028 4.305 4.340 -0.012 0.000 0.205 217 L C 1.468 177.862 176.870 -0.795 0.000 1.086 217 L CA 0.734 55.166 54.840 -0.681 0.000 0.778 217 L CB -0.004 41.411 42.059 -1.072 0.000 0.928 217 L HN -0.044 nan 8.230 nan 0.000 0.446 218 F N -2.171 117.816 119.950 0.061 0.000 2.784 218 F HA 0.240 4.760 4.527 -0.011 0.000 0.323 218 F C 1.302 177.207 175.800 0.175 0.000 1.085 218 F CA 0.019 58.132 58.000 0.187 0.000 1.196 218 F CB 0.299 39.516 39.000 0.362 0.000 1.053 218 F HN -0.213 nan 8.300 nan 0.000 0.578 219 L N -0.396 120.886 121.223 0.098 0.000 3.184 219 L HA 0.288 4.621 4.340 -0.012 0.000 0.283 219 L C 2.115 178.722 176.870 -0.438 0.000 1.218 219 L CA 0.199 54.998 54.840 -0.069 0.000 1.028 219 L CB -0.221 41.910 42.059 0.120 0.000 1.400 219 L HN 0.004 nan 8.230 nan 0.000 0.591 220 K N -0.320 119.743 120.400 -0.562 0.000 2.077 220 K HA -0.292 4.021 4.320 -0.012 0.000 0.213 220 K C 1.834 178.294 176.600 -0.234 0.000 1.051 220 K CA 2.727 58.685 56.287 -0.547 0.000 0.929 220 K CB -1.616 30.691 32.500 -0.320 0.000 0.715 220 K HN 0.704 nan 8.250 nan 0.000 0.451 221 H N -0.971 118.021 119.070 -0.130 0.000 2.545 221 H HA 0.504 5.053 4.556 -0.012 0.000 0.283 221 H C 2.316 177.627 175.328 -0.029 0.000 0.997 221 H CA 0.574 56.591 56.048 -0.052 0.000 1.269 221 H CB 0.049 29.789 29.762 -0.035 0.000 1.451 221 H HN 0.226 nan 8.280 nan 0.000 0.508 222 L N 0.183 121.384 121.223 -0.037 0.000 2.270 222 L HA -0.121 4.212 4.340 -0.012 0.000 0.217 222 L C 2.172 179.028 176.870 -0.024 0.000 1.107 222 L CA 1.958 56.774 54.840 -0.040 0.000 0.772 222 L CB -0.038 41.976 42.059 -0.074 0.000 0.902 222 L HN 0.501 nan 8.230 nan 0.000 0.439 223 V N -1.884 118.043 119.914 0.021 0.000 3.180 223 V HA 0.343 4.456 4.120 -0.012 0.000 0.246 223 V C 0.750 176.915 176.094 0.118 0.000 1.545 223 V CA 0.544 62.887 62.300 0.071 0.000 1.138 223 V CB 0.625 32.521 31.823 0.122 0.000 0.978 223 V HN 0.404 nan 8.190 nan 0.000 0.437 224 G N 0.880 109.777 108.800 0.162 0.000 2.402 224 G HA2 0.376 4.329 3.960 -0.012 0.000 0.206 224 G HA3 0.376 4.329 3.960 -0.012 0.000 0.206 224 G C 0.662 175.699 174.900 0.227 0.000 0.637 224 G CA 0.403 45.619 45.100 0.194 0.000 0.974 224 G HN 2.225 nan 8.290 nan 0.000 0.308 225 G N 0.591 109.610 108.800 0.366 0.000 3.313 225 G HA2 0.260 4.214 3.960 -0.012 0.000 0.659 225 G HA3 0.260 4.214 3.960 -0.012 0.000 0.659 225 G C 0.362 175.114 174.900 -0.246 0.000 1.286 225 G CA 0.083 45.225 45.100 0.070 0.000 1.077 225 G HN 1.705 nan 8.290 nan 0.000 0.551 226 L N 2.204 123.065 121.223 -0.603 0.000 2.291 226 L HA 0.123 4.456 4.340 -0.012 0.000 0.214 226 L C 2.285 178.735 176.870 -0.700 0.000 1.120 226 L CA 2.150 56.428 54.840 -0.937 0.000 0.799 226 L CB -0.318 41.173 42.059 -0.947 0.000 0.925 226 L HN 0.874 nan 8.230 nan 0.000 0.446 227 H N -1.060 117.740 119.070 -0.449 0.000 2.387 227 H HA -0.116 4.433 4.556 -0.012 0.000 0.299 227 H C 1.571 176.811 175.328 -0.148 0.000 1.090 227 H CA 1.882 57.772 56.048 -0.265 0.000 1.332 227 H CB 0.253 29.940 29.762 -0.124 0.000 1.386 227 H HN 0.315 nan 8.280 nan 0.000 0.516 228 T N 0.512 115.081 114.554 0.024 0.000 2.821 228 T HA -0.066 4.277 4.350 -0.012 0.000 0.267 228 T C 2.374 177.064 174.700 -0.016 0.000 1.046 228 T CA 1.014 63.140 62.100 0.043 0.000 1.139 228 T CB -0.328 68.574 68.868 0.057 0.000 0.871 228 T HN 0.099 nan 8.240 nan 0.000 0.454 229 V N 0.648 120.503 119.914 -0.098 0.000 2.255 229 V HA -0.226 3.887 4.120 -0.012 0.000 0.247 229 V C 2.069 178.203 176.094 0.067 0.000 1.051 229 V CA 1.652 63.925 62.300 -0.046 0.000 1.018 229 V CB -0.828 30.907 31.823 -0.146 0.000 0.641 229 V HN 0.633 nan 8.190 nan 0.000 0.445 230 Y N 0.317 120.551 120.300 -0.109 0.000 2.207 230 Y HA -0.272 4.271 4.550 -0.013 0.000 0.287 230 Y C 2.850 178.684 175.900 -0.109 0.000 1.156 230 Y CA 1.226 59.254 58.100 -0.120 0.000 1.182 230 Y CB -0.532 37.814 38.460 -0.191 0.000 0.979 230 Y HN 0.289 nan 8.280 nan 0.000 0.521 231 T N 0.132 114.712 114.554 0.042 0.000 2.708 231 T HA -0.173 4.170 4.350 -0.012 0.000 0.266 231 T C 1.669 176.384 174.700 0.025 0.000 1.037 231 T CA 1.449 63.557 62.100 0.014 0.000 1.146 231 T CB -0.193 68.689 68.868 0.022 0.000 0.865 231 T HN 0.307 nan 8.240 nan 0.000 0.435 232 K N 0.417 120.836 120.400 0.031 0.000 2.057 232 K HA 0.013 4.326 4.320 -0.012 0.000 0.206 232 K C 2.173 178.788 176.600 0.025 0.000 1.050 232 K CA 0.753 57.053 56.287 0.022 0.000 0.935 232 K CB -0.344 32.164 32.500 0.015 0.000 0.715 232 K HN 0.090 nan 8.250 nan 0.000 0.439 233 L N 2.135 123.386 121.223 0.047 0.000 2.042 233 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 233 L C 1.950 178.832 176.870 0.019 0.000 1.076 233 L CA 1.766 56.634 54.840 0.046 0.000 0.749 233 L CB -0.448 41.660 42.059 0.082 0.000 0.893 233 L HN 0.101 nan 8.230 nan 0.000 0.432 234 K N -1.135 119.272 120.400 0.011 0.000 2.009 234 K HA -0.222 4.091 4.320 -0.012 0.000 0.210 234 K C 2.237 178.836 176.600 -0.001 0.000 1.049 234 K CA 1.563 57.847 56.287 -0.006 0.000 0.929 234 K CB -0.311 32.181 32.500 -0.012 0.000 0.714 234 K HN 0.195 nan 8.250 nan 0.000 0.440 235 R N 1.239 121.742 120.500 0.004 0.000 2.105 235 R HA -0.104 4.229 4.340 -0.012 0.000 0.239 235 R C 1.974 178.276 176.300 0.003 0.000 1.135 235 R CA 1.174 57.276 56.100 0.003 0.000 0.967 235 R CB -0.195 30.108 30.300 0.005 0.000 0.861 235 R HN 0.163 nan 8.270 nan 0.000 0.442 236 L N 1.163 122.388 121.223 0.005 0.000 2.610 236 L HA 0.012 4.345 4.340 -0.012 0.000 0.232 236 L C 0.008 176.881 176.870 0.006 0.000 1.149 236 L CA 0.315 55.158 54.840 0.005 0.000 0.872 236 L CB -0.002 42.061 42.059 0.007 0.000 0.992 236 L HN 0.214 nan 8.230 nan 0.000 0.447 237 E N 0.078 120.280 120.200 0.003 0.000 2.513 237 E HA -0.207 4.136 4.350 -0.012 0.000 0.257 237 E C -0.265 176.337 176.600 0.004 0.000 1.098 237 E CA 0.760 57.160 56.400 0.001 0.000 0.752 237 E CB -1.911 27.790 29.700 0.002 0.000 1.324 237 E HN 0.459 nan 8.360 nan 0.000 0.403 238 I N 0.871 121.446 120.570 0.008 0.000 2.355 238 I HA 0.163 4.326 4.170 -0.012 0.000 0.288 238 I C 0.372 176.490 176.117 0.002 0.000 0.999 238 I CA -0.358 60.950 61.300 0.015 0.000 1.163 238 I CB 1.689 39.708 38.000 0.032 0.000 1.316 238 I HN -0.232 nan 8.210 nan 0.000 0.454 239 T N 6.850 121.401 114.554 -0.005 0.000 2.801 239 T HA 0.360 4.703 4.350 -0.012 0.000 0.306 239 T C -2.228 172.460 174.700 -0.019 0.000 1.020 239 T CA -1.186 60.898 62.100 -0.027 0.000 0.948 239 T CB 0.788 69.638 68.868 -0.030 0.000 0.962 239 T HN 0.276 nan 8.240 nan 0.000 0.465 240 P HA 0.200 nan 4.420 nan 0.000 0.269 240 P C -0.384 176.905 177.300 -0.019 0.000 1.209 240 P CA -0.516 62.579 63.100 -0.008 0.000 0.776 240 P CB 0.504 32.192 31.700 -0.021 0.000 0.876 241 V N 3.473 123.391 119.914 0.008 0.000 2.614 241 V HA 0.049 4.162 4.120 -0.012 0.000 0.291 241 V C 0.376 176.464 176.094 -0.009 0.000 1.049 241 V CA -0.261 62.040 62.300 0.000 0.000 1.038 241 V CB 1.334 33.169 31.823 0.019 0.000 0.980 241 V HN 0.231 nan 8.190 nan 0.000 0.481 242 V N 4.602 124.500 119.914 -0.028 0.000 2.432 242 V HA 0.165 4.278 4.120 -0.012 0.000 0.275 242 V C 0.389 176.459 176.094 -0.040 0.000 1.043 242 V CA -0.554 61.726 62.300 -0.034 0.000 0.925 242 V CB 1.102 32.899 31.823 -0.044 0.000 0.985 242 V HN 1.012 nan 8.190 nan 0.000 0.466 243 C N 6.146 125.425 119.300 -0.035 0.000 2.653 243 C HA 0.196 4.649 4.460 -0.012 0.000 0.421 243 C C 0.991 175.930 174.990 -0.086 0.000 1.334 243 C CA -0.737 58.236 59.018 -0.074 0.000 1.885 243 C CB -0.705 27.009 27.740 -0.043 0.000 2.645 243 C HN 1.069 nan 8.230 nan 0.000 0.601 244 N N 1.731 120.351 118.700 -0.133 0.000 2.413 244 N HA 0.259 4.992 4.740 -0.012 0.000 0.266 244 N C 0.651 176.105 175.510 -0.095 0.000 1.238 244 N CA -0.746 52.241 53.050 -0.105 0.000 0.972 244 N CB 0.222 38.640 38.487 -0.115 0.000 1.210 244 N HN 0.262 nan 8.380 nan 0.000 0.547 245 V N -0.411 119.464 119.914 -0.066 0.000 2.324 245 V HA -0.261 3.852 4.120 -0.012 0.000 0.250 245 V C 2.377 178.439 176.094 -0.053 0.000 1.060 245 V CA 2.262 64.534 62.300 -0.047 0.000 1.042 245 V CB -1.019 30.785 31.823 -0.032 0.000 0.650 245 V HN 0.846 nan 8.190 nan 0.000 0.450 246 E N -0.416 119.739 120.200 -0.074 0.000 2.072 246 E HA -0.267 4.076 4.350 -0.012 0.000 0.191 246 E C 2.300 178.845 176.600 -0.091 0.000 0.985 246 E CA 1.423 57.782 56.400 -0.069 0.000 0.801 246 E CB -0.050 29.605 29.700 -0.076 0.000 0.750 246 E HN 0.700 nan 8.360 nan 0.000 0.452 247 Q N -0.153 119.518 119.800 -0.215 0.000 2.079 247 Q HA -0.127 4.206 4.340 -0.012 0.000 0.200 247 Q C 2.320 178.296 176.000 -0.041 0.000 0.974 247 Q CA 1.455 57.059 55.803 -0.332 0.000 0.840 247 Q CB 0.109 28.414 28.738 -0.721 0.000 0.898 247 Q HN 0.191 nan 8.270 nan 0.000 0.430 248 V N 1.067 120.958 119.914 -0.038 0.000 2.295 248 V HA -0.293 3.820 4.120 -0.012 0.000 0.246 248 V C 2.176 178.295 176.094 0.042 0.000 1.049 248 V CA 1.910 64.222 62.300 0.020 0.000 1.024 248 V CB -0.488 31.338 31.823 0.004 0.000 0.648 248 V HN 0.313 nan 8.190 nan 0.000 0.447 249 R N -0.434 120.082 120.500 0.026 0.000 2.081 249 R HA -0.090 4.243 4.340 -0.012 0.000 0.235 249 R C 2.240 178.576 176.300 0.060 0.000 1.131 249 R CA 1.622 57.743 56.100 0.034 0.000 0.960 249 R CB -0.424 29.889 30.300 0.020 0.000 0.856 249 R HN 0.441 nan 8.270 nan 0.000 0.436 250 I N 0.865 121.491 120.570 0.093 0.000 2.252 250 I HA -0.280 3.883 4.170 -0.012 0.000 0.245 250 I C 2.178 178.372 176.117 0.128 0.000 1.102 250 I CA 1.275 62.656 61.300 0.134 0.000 1.385 250 I CB -0.210 37.941 38.000 0.251 0.000 1.064 250 I HN 0.129 nan 8.210 nan 0.000 0.414 251 L N 0.047 121.366 121.223 0.160 0.000 2.083 251 L HA -0.188 4.145 4.340 -0.012 0.000 0.209 251 L C 2.740 179.652 176.870 0.071 0.000 1.083 251 L CA 1.292 56.206 54.840 0.122 0.000 0.752 251 L CB -0.591 41.559 42.059 0.152 0.000 0.899 251 L HN 0.179 nan 8.230 nan 0.000 0.433 252 R N -0.116 120.422 120.500 0.062 0.000 2.075 252 R HA -0.086 4.247 4.340 -0.012 0.000 0.232 252 R C 2.366 178.686 176.300 0.034 0.000 1.126 252 R CA 1.274 57.399 56.100 0.042 0.000 0.963 252 R CB -0.658 29.664 30.300 0.036 0.000 0.858 252 R HN 0.427 nan 8.270 nan 0.000 0.435 253 G N 0.922 109.744 108.800 0.037 0.000 2.422 253 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.218 253 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.218 253 G C 1.367 176.279 174.900 0.021 0.000 1.140 253 G CA 0.293 45.410 45.100 0.028 0.000 0.775 253 G HN 0.153 nan 8.290 nan 0.000 0.545 254 L N 0.060 121.297 121.223 0.023 0.000 2.492 254 L HA 0.236 4.569 4.340 -0.012 0.000 0.223 254 L C 2.150 179.021 176.870 0.002 0.000 1.132 254 L CA 0.513 55.357 54.840 0.008 0.000 0.850 254 L CB 0.057 42.116 42.059 0.000 0.000 0.966 254 L HN 0.380 nan 8.230 nan 0.000 0.454 255 G N -0.544 108.263 108.800 0.010 0.000 2.159 255 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.256 255 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.256 255 G C 1.071 175.974 174.900 0.005 0.000 0.977 255 G CA 0.506 45.609 45.100 0.006 0.000 0.652 255 G HN 0.411 nan 8.290 nan 0.000 0.531 256 A N -0.379 122.448 122.820 0.011 0.000 1.933 256 A HA 0.477 4.790 4.320 -0.012 0.000 0.218 256 A C 1.403 179.005 177.584 0.030 0.000 1.175 256 A CA 1.691 53.735 52.037 0.013 0.000 0.628 256 A CB -0.318 18.694 19.000 0.019 0.000 0.814 256 A HN 1.637 nan 8.150 nan 0.000 0.444 257 I N -4.943 115.650 120.570 0.039 0.000 2.892 257 I HA 0.484 4.647 4.170 -0.012 0.000 0.306 257 I C -0.919 175.219 176.117 0.036 0.000 1.078 257 I CA -1.306 60.022 61.300 0.046 0.000 1.032 257 I CB 1.286 39.320 38.000 0.057 0.000 1.229 257 I HN -0.125 nan 8.210 nan 0.000 0.435 258 Q N 2.583 122.404 119.800 0.036 0.000 2.394 258 Q HA 0.231 4.564 4.340 -0.012 0.000 0.248 258 Q C -1.832 174.184 176.000 0.026 0.000 0.992 258 Q CA -1.524 54.296 55.803 0.028 0.000 0.888 258 Q CB 0.852 29.607 28.738 0.028 0.000 1.257 258 Q HN 0.469 nan 8.270 nan 0.000 0.462 259 P HA -0.153 nan 4.420 nan 0.000 0.217 259 P C 0.825 178.137 177.300 0.019 0.000 1.148 259 P CA 1.678 64.789 63.100 0.019 0.000 0.834 259 P CB 0.192 31.901 31.700 0.015 0.000 0.783 260 G N -1.413 107.399 108.800 0.020 0.000 2.985 260 G HA2 0.070 4.023 3.960 -0.012 0.000 0.209 260 G HA3 0.070 4.023 3.960 -0.012 0.000 0.209 260 G C 0.214 175.127 174.900 0.022 0.000 1.165 260 G CA -0.039 45.072 45.100 0.019 0.000 0.776 260 G HN 0.147 nan 8.290 nan 0.000 0.541 261 V N 1.775 121.705 119.914 0.026 0.000 2.488 261 V HA 0.170 4.283 4.120 -0.012 0.000 0.277 261 V C 0.450 176.561 176.094 0.029 0.000 1.046 261 V CA -0.343 61.975 62.300 0.031 0.000 0.986 261 V CB 1.350 33.196 31.823 0.038 0.000 0.989 261 V HN 0.248 nan 8.190 nan 0.000 0.475 262 N N 4.014 122.730 118.700 0.027 0.000 2.171 262 N HA 0.210 4.943 4.740 -0.012 0.000 0.212 262 N C 0.249 175.772 175.510 0.021 0.000 1.184 262 N CA 0.008 53.071 53.050 0.021 0.000 0.888 262 N CB 0.961 39.458 38.487 0.016 0.000 1.038 262 N HN 0.592 nan 8.380 nan 0.000 0.517 263 R N -0.311 120.208 120.500 0.031 0.000 2.744 263 R HA 0.613 4.946 4.340 -0.012 0.000 0.279 263 R C -1.325 175.006 176.300 0.052 0.000 0.977 263 R CA -0.513 55.607 56.100 0.033 0.000 0.906 263 R CB 2.517 32.839 30.300 0.037 0.000 1.197 263 R HN -0.056 nan 8.270 nan 0.000 0.463 264 C N 1.479 120.808 119.300 0.049 0.000 3.171 264 C HA 0.485 4.938 4.460 -0.012 0.000 0.336 264 C C -1.381 173.649 174.990 0.068 0.000 1.198 264 C CA -0.647 58.416 59.018 0.074 0.000 1.319 264 C CB 1.788 29.575 27.740 0.078 0.000 1.682 264 C HN 0.861 nan 8.230 nan 0.000 0.497 265 K N 3.230 123.690 120.400 0.099 0.000 2.267 265 K HA 0.861 5.174 4.320 -0.012 0.000 0.246 265 K C -1.391 175.275 176.600 0.110 0.000 0.954 265 K CA -0.513 55.822 56.287 0.081 0.000 0.824 265 K CB 1.720 34.260 32.500 0.067 0.000 1.167 265 K HN 0.571 nan 8.250 nan 0.000 0.431 266 L N 3.478 124.758 121.223 0.095 0.000 2.381 266 L HA 0.665 4.998 4.340 -0.012 0.000 0.268 266 L C -0.493 176.441 176.870 0.106 0.000 0.997 266 L CA -1.043 53.866 54.840 0.114 0.000 0.818 266 L CB 1.540 43.676 42.059 0.128 0.000 1.310 266 L HN 0.647 nan 8.230 nan 0.000 0.416 267 I N -1.279 119.365 120.570 0.123 0.000 2.994 267 I HA 0.610 4.773 4.170 -0.012 0.000 0.306 267 I C 0.091 176.282 176.117 0.123 0.000 1.195 267 I CA -0.714 60.662 61.300 0.127 0.000 1.001 267 I CB 2.325 40.427 38.000 0.169 0.000 1.244 267 I HN 0.621 nan 8.210 nan 0.000 0.437 268 S N 2.824 118.589 115.700 0.108 0.000 2.584 268 S HA 0.320 4.783 4.470 -0.012 0.000 0.270 268 S C 0.856 175.532 174.600 0.126 0.000 1.346 268 S CA -0.426 57.830 58.200 0.094 0.000 1.018 268 S CB 1.215 64.459 63.200 0.073 0.000 0.899 268 S HN 0.831 nan 8.310 nan 0.000 0.542 269 R N 0.834 121.391 120.500 0.095 0.000 2.120 269 R HA -0.078 4.255 4.340 -0.012 0.000 0.234 269 R C 2.345 178.729 176.300 0.139 0.000 1.123 269 R CA 1.550 57.719 56.100 0.115 0.000 0.975 269 R CB -0.319 30.011 30.300 0.050 0.000 0.866 269 R HN 0.772 nan 8.270 nan 0.000 0.446 270 K N 0.652 121.107 120.400 0.092 0.000 2.057 270 K HA -0.155 4.158 4.320 -0.012 0.000 0.206 270 K C 1.188 177.840 176.600 0.086 0.000 1.050 270 K CA 1.690 58.020 56.287 0.071 0.000 0.935 270 K CB 0.106 32.634 32.500 0.047 0.000 0.715 270 K HN 0.023 nan 8.250 nan 0.000 0.439 271 D N -0.099 120.364 120.400 0.106 0.000 2.178 271 D HA -0.135 4.498 4.640 -0.012 0.000 0.202 271 D C 1.530 177.911 176.300 0.135 0.000 0.974 271 D CA 0.668 54.730 54.000 0.102 0.000 0.841 271 D CB -0.128 40.733 40.800 0.103 0.000 0.953 271 D HN 0.179 nan 8.370 nan 0.000 0.478 272 F N 1.988 121.979 119.950 0.069 0.000 2.146 272 F HA -0.126 4.398 4.527 -0.005 0.000 0.298 272 F C 2.065 177.930 175.800 0.108 0.000 1.096 272 F CA 1.101 59.161 58.000 0.100 0.000 1.275 272 F CB 0.175 39.232 39.000 0.095 0.000 1.008 272 F HN -0.213 nan 8.300 nan 0.000 0.480 273 E N -0.170 120.075 120.200 0.075 0.000 2.110 273 E HA -0.153 4.190 4.350 -0.012 0.000 0.193 273 E C 2.260 178.850 176.600 -0.018 0.000 0.988 273 E CA 1.733 58.129 56.400 -0.006 0.000 0.804 273 E CB -1.035 28.678 29.700 0.022 0.000 0.745 273 E HN 0.372 nan 8.360 nan 0.000 0.458 274 T N 2.105 116.654 114.554 -0.008 0.000 2.746 274 T HA -0.151 4.192 4.350 -0.012 0.000 0.267 274 T C 1.944 176.617 174.700 -0.044 0.000 1.039 274 T CA 1.182 63.276 62.100 -0.009 0.000 1.142 274 T CB -0.306 68.566 68.868 0.007 0.000 0.866 274 T HN 0.071 nan 8.240 nan 0.000 0.444 275 L N 0.257 121.426 121.223 -0.090 0.000 2.017 275 L HA -0.035 4.298 4.340 -0.012 0.000 0.208 275 L C 2.157 178.913 176.870 -0.190 0.000 1.073 275 L CA 1.713 56.475 54.840 -0.130 0.000 0.745 275 L CB -0.899 41.070 42.059 -0.151 0.000 0.894 275 L HN 0.288 nan 8.230 nan 0.000 0.432 276 Y N 0.681 120.715 120.300 -0.442 0.000 2.128 276 Y HA -0.287 4.257 4.550 -0.011 0.000 0.284 276 Y C 2.393 178.189 175.900 -0.173 0.000 1.154 276 Y CA 2.189 60.069 58.100 -0.366 0.000 1.149 276 Y CB -0.325 37.865 38.460 -0.451 0.000 0.976 276 Y HN 0.382 nan 8.280 nan 0.000 0.505 277 N N 0.334 119.047 118.700 0.022 0.000 2.166 277 N HA -0.192 4.541 4.740 -0.012 0.000 0.186 277 N C 1.493 176.952 175.510 -0.084 0.000 1.019 277 N CA 1.720 54.768 53.050 -0.003 0.000 0.856 277 N CB -0.721 37.784 38.487 0.030 0.000 0.993 277 N HN 0.508 nan 8.380 nan 0.000 0.426 278 D N -0.169 120.181 120.400 -0.084 0.000 2.219 278 D HA -0.015 4.618 4.640 -0.012 0.000 0.205 278 D C 1.337 177.577 176.300 -0.100 0.000 0.970 278 D CA 0.624 54.580 54.000 -0.074 0.000 0.851 278 D CB 0.014 40.784 40.800 -0.051 0.000 0.943 278 D HN 0.198 nan 8.370 nan 0.000 0.488 279 C N -0.786 118.414 119.300 -0.165 0.000 2.533 279 C HA 0.138 4.591 4.460 -0.012 0.000 0.272 279 C C 2.416 177.280 174.990 -0.210 0.000 1.371 279 C CA 1.206 60.120 59.018 -0.172 0.000 1.758 279 C CB -0.752 26.869 27.740 -0.198 0.000 1.972 279 C HN 0.596 nan 8.230 nan 0.000 0.522 280 T N -3.371 111.015 114.554 -0.280 0.000 2.987 280 T HA 0.115 4.458 4.350 -0.012 0.000 0.248 280 T C 0.510 175.135 174.700 -0.124 0.000 0.997 280 T CA 0.503 62.459 62.100 -0.241 0.000 1.013 280 T CB -0.180 68.444 68.868 -0.406 0.000 1.077 280 T HN 0.251 nan 8.240 nan 0.000 0.483 281 N N 1.201 119.843 118.700 -0.096 0.000 2.646 281 N HA 0.577 5.310 4.740 -0.012 0.000 0.296 281 N C -0.279 175.210 175.510 -0.034 0.000 1.886 281 N CA -0.097 52.926 53.050 -0.045 0.000 0.855 281 N CB 0.754 39.231 38.487 -0.016 0.000 1.336 281 N HN 0.590 nan 8.380 nan 0.000 0.496 282 A N 0.000 122.796 122.820 -0.041 0.000 2.254 282 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 282 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 282 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486