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_B DATA FIRST_RESID 184 DATA SEQUENCE QNNECKXVDL RGAKVASFTV EGCELICLPQ AFDLFLKHLV GGLHTVYTKL DATA SEQUENCE KRLEITPVVC NVEQVRILRG LGAIQPGVNR CKLISRKDFE TLYNDCTNA 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 184 Q HA 0.000 nan 4.340 nan 0.000 0.214 184 Q C 0.000 176.035 176.000 0.058 0.000 1.003 184 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 184 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 185 N N 0.279 119.004 118.700 0.042 0.000 2.398 185 N HA 0.115 4.855 4.740 0.000 0.000 0.188 185 N C 0.130 175.668 175.510 0.047 0.000 1.122 185 N CA 0.338 53.419 53.050 0.053 0.000 0.866 185 N CB 0.096 38.583 38.487 0.001 0.000 0.970 185 N HN 0.091 nan 8.380 nan 0.000 0.462 186 N N 0.650 119.382 118.700 0.053 0.000 2.238 186 N HA 0.010 4.750 4.740 0.000 0.000 0.222 186 N C -0.908 174.769 175.510 0.278 0.000 1.133 186 N CA 0.100 53.172 53.050 0.037 0.000 0.854 186 N CB 0.623 39.090 38.487 -0.034 0.000 1.041 186 N HN 0.490 nan 8.380 nan 0.000 0.510 187 E N 1.010 121.391 120.200 0.301 0.000 2.081 187 E HA 0.164 4.514 4.350 0.000 0.000 0.281 187 E C -0.870 175.835 176.600 0.175 0.000 0.986 187 E CA -0.419 56.106 56.400 0.209 0.000 0.796 187 E CB 0.817 30.581 29.700 0.107 0.000 1.085 187 E HN 0.037 nan 8.360 nan 0.000 0.398 188 C N 5.890 125.211 119.300 0.036 0.000 2.369 188 C HA 0.465 4.925 4.460 0.000 0.000 0.358 188 C C -0.187 174.658 174.990 -0.242 0.000 1.274 188 C CA -0.310 58.461 59.018 -0.413 0.000 1.935 188 C CB -0.188 27.243 27.740 -0.514 0.000 2.431 188 C HN 0.838 nan 8.230 nan 0.000 0.545 192 D N 1.762 122.145 120.400 -0.028 0.000 2.304 192 D HA 0.672 5.313 4.640 0.000 0.000 0.250 192 D C -0.715 175.568 176.300 -0.028 0.000 1.107 192 D CA 0.313 54.301 54.000 -0.020 0.000 0.885 192 D CB 1.946 42.733 40.800 -0.020 0.000 1.192 192 D HN 0.737 nan 8.370 nan 0.000 0.436 193 L N 2.761 123.976 121.223 -0.014 0.000 2.541 193 L HA 0.233 4.573 4.340 0.000 0.000 0.266 193 L C -0.259 176.537 176.870 -0.124 0.000 0.966 193 L CA -0.386 54.416 54.840 -0.063 0.000 0.871 193 L CB 0.885 42.922 42.059 -0.037 0.000 1.232 193 L HN 0.412 nan 8.230 nan 0.000 0.408 194 R N 4.103 124.444 120.500 -0.265 0.000 3.322 194 R HA -0.215 4.125 4.340 0.000 0.000 0.253 194 R C 1.063 177.293 176.300 -0.118 0.000 0.987 194 R CA 0.860 56.733 56.100 -0.379 0.000 0.666 194 R CB -1.948 27.727 30.300 -1.043 0.000 1.072 194 R HN 1.355 nan 8.270 nan 0.000 0.447 195 G N -2.236 106.545 108.800 -0.030 0.000 2.234 195 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 195 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 195 G C 0.241 175.189 174.900 0.079 0.000 0.987 195 G CA 0.346 45.463 45.100 0.029 0.000 0.625 195 G HN 0.941 nan 8.290 nan 0.000 0.532 196 A N -0.517 122.396 122.820 0.156 0.000 2.309 196 A HA 0.834 5.154 4.320 0.000 0.000 0.317 196 A C -0.059 177.565 177.584 0.067 0.000 1.134 196 A CA -0.511 51.603 52.037 0.128 0.000 0.866 196 A CB 1.055 20.163 19.000 0.181 0.000 1.329 196 A HN 0.130 nan 8.150 nan 0.000 0.477 197 K N 0.860 121.270 120.400 0.017 0.000 2.235 197 K HA 0.540 4.860 4.320 0.000 0.000 0.266 197 K C -0.775 175.806 176.600 -0.031 0.000 0.980 197 K CA -0.284 55.996 56.287 -0.012 0.000 0.849 197 K CB 1.319 33.804 32.500 -0.025 0.000 1.098 197 K HN 0.758 nan 8.250 nan 0.000 0.445 198 V N -1.191 118.698 119.914 -0.041 0.000 2.914 198 V HA 0.803 4.923 4.120 0.000 0.000 0.314 198 V C -0.096 175.945 176.094 -0.089 0.000 1.084 198 V CA -1.394 60.868 62.300 -0.063 0.000 0.963 198 V CB 1.735 33.520 31.823 -0.065 0.000 1.025 198 V HN 0.721 nan 8.190 nan 0.000 0.432 199 A N 2.667 125.424 122.820 -0.104 0.000 2.388 199 A HA 0.820 5.140 4.320 0.000 0.000 0.257 199 A C 0.481 177.939 177.584 -0.210 0.000 1.095 199 A CA 0.410 52.343 52.037 -0.174 0.000 0.791 199 A CB 0.163 19.066 19.000 -0.161 0.000 1.029 199 A HN 2.122 nan 8.150 nan 0.000 0.489 200 S N 0.506 115.999 115.700 -0.345 0.000 2.579 200 S HA 0.854 5.324 4.470 0.000 0.000 0.272 200 S C -1.100 173.185 174.600 -0.525 0.000 1.141 200 S CA -0.636 57.393 58.200 -0.285 0.000 0.843 200 S CB 1.069 64.189 63.200 -0.132 0.000 1.122 200 S HN 0.508 nan 8.310 nan 0.000 0.468 201 F N 0.348 120.301 119.950 0.006 0.000 2.565 201 F HA 0.547 5.075 4.527 0.000 0.000 0.313 201 F C 0.304 176.108 175.800 0.007 0.000 1.091 201 F CA -0.530 57.474 58.000 0.006 0.000 0.915 201 F CB 2.586 41.590 39.000 0.007 0.000 1.208 201 F HN 0.589 nan 8.300 nan 0.000 0.453 202 T N 3.190 117.859 114.554 0.192 0.000 2.747 202 T HA 0.492 4.842 4.350 0.000 0.000 0.301 202 T C -0.540 174.223 174.700 0.105 0.000 0.952 202 T CA -0.365 61.801 62.100 0.110 0.000 0.983 202 T CB 0.340 69.250 68.868 0.070 0.000 0.930 202 T HN 0.252 nan 8.240 nan 0.000 0.494 203 V N 4.115 124.080 119.914 0.085 0.000 2.378 203 V HA 0.370 4.490 4.120 0.000 0.000 0.288 203 V C 0.606 176.722 176.094 0.037 0.000 1.016 203 V CA -0.743 61.589 62.300 0.055 0.000 0.840 203 V CB 0.941 32.794 31.823 0.049 0.000 0.994 203 V HN 0.993 nan 8.190 nan 0.000 0.431 204 E N 3.778 123.993 120.200 0.026 0.000 2.513 204 E HA -0.219 4.131 4.350 0.000 0.000 0.257 204 E C 1.163 177.776 176.600 0.022 0.000 1.098 204 E CA 1.087 57.499 56.400 0.019 0.000 0.752 204 E CB -1.227 28.483 29.700 0.015 0.000 1.324 204 E HN 1.589 nan 8.360 nan 0.000 0.403 205 G N -1.631 107.184 108.800 0.026 0.000 2.155 205 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 205 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 205 G C 0.252 175.167 174.900 0.026 0.000 0.983 205 G CA 0.228 45.342 45.100 0.024 0.000 0.676 205 G HN 0.538 nan 8.290 nan 0.000 0.528 206 C N 0.483 119.803 119.300 0.033 0.000 2.319 206 C HA 0.606 5.066 4.460 0.000 0.000 0.323 206 C C 0.543 175.561 174.990 0.045 0.000 1.277 206 C CA -1.173 57.866 59.018 0.035 0.000 1.517 206 C CB 1.214 28.975 27.740 0.035 0.000 2.206 206 C HN 0.561 nan 8.230 nan 0.000 0.486 207 E N 3.379 123.602 120.200 0.038 0.000 2.217 207 E HA 0.380 4.730 4.350 0.000 0.000 0.279 207 E C -1.085 175.543 176.600 0.048 0.000 1.068 207 E CA 0.022 56.444 56.400 0.037 0.000 0.882 207 E CB 0.404 30.115 29.700 0.018 0.000 1.039 207 E HN 0.622 nan 8.360 nan 0.000 0.418 208 L N 6.658 127.922 121.223 0.068 0.000 2.346 208 L HA 0.526 4.866 4.340 0.000 0.000 0.276 208 L C 0.208 177.121 176.870 0.071 0.000 1.006 208 L CA -1.083 53.806 54.840 0.082 0.000 0.817 208 L CB 1.367 43.492 42.059 0.109 0.000 1.272 208 L HN 0.560 nan 8.230 nan 0.000 0.421 209 I N -1.017 119.585 120.570 0.053 0.000 2.707 209 I HA 0.424 4.594 4.170 0.000 0.000 0.309 209 I C 0.058 176.206 176.117 0.050 0.000 1.001 209 I CA -0.737 60.571 61.300 0.014 0.000 1.129 209 I CB 1.918 39.890 38.000 -0.047 0.000 1.308 209 I HN 0.609 nan 8.210 nan 0.000 0.466 210 C N 5.542 124.862 119.300 0.033 0.000 2.667 210 C HA 0.123 4.583 4.460 0.000 0.000 0.392 210 C C 1.682 176.711 174.990 0.065 0.000 1.332 210 C CA -0.324 58.737 59.018 0.072 0.000 1.594 210 C CB -1.061 26.711 27.740 0.054 0.000 2.345 210 C HN 0.844 nan 8.230 nan 0.000 0.594 211 L N 9.257 130.556 121.223 0.125 0.000 1.994 211 L HA 0.055 4.395 4.340 0.000 0.000 0.208 211 L C -0.240 176.761 176.870 0.218 0.000 1.071 211 L CA 2.314 57.269 54.840 0.191 0.000 0.745 211 L CB -1.264 40.942 42.059 0.245 0.000 0.892 211 L HN 0.551 nan 8.230 nan 0.000 0.431 212 P HA -0.249 nan 4.420 nan 0.000 0.218 212 P C 1.482 178.914 177.300 0.219 0.000 1.149 212 P CA 1.588 64.808 63.100 0.200 0.000 0.817 212 P CB -0.079 31.694 31.700 0.123 0.000 0.785 213 Q N 0.136 120.002 119.800 0.109 0.000 2.079 213 Q HA -0.095 4.246 4.340 0.000 0.000 0.200 213 Q C 2.210 178.191 176.000 -0.033 0.000 0.974 213 Q CA 1.669 57.487 55.803 0.025 0.000 0.840 213 Q CB -0.551 28.180 28.738 -0.013 0.000 0.898 213 Q HN 0.108 nan 8.270 nan 0.000 0.430 214 A N 0.282 123.080 122.820 -0.037 0.000 1.930 214 A HA -0.157 4.163 4.320 0.000 0.000 0.217 214 A C 1.812 179.478 177.584 0.136 0.000 1.175 214 A CA 1.115 53.064 52.037 -0.147 0.000 0.627 214 A CB -0.868 17.732 19.000 -0.668 0.000 0.815 214 A HN 0.642 nan 8.150 nan 0.000 0.443 215 F N 1.508 121.554 119.950 0.159 0.000 2.102 215 F HA -0.172 4.355 4.527 0.000 0.000 0.298 215 F C 1.684 177.546 175.800 0.104 0.000 1.105 215 F CA 2.057 60.201 58.000 0.240 0.000 1.239 215 F CB -0.258 38.848 39.000 0.176 0.000 0.991 215 F HN 0.229 nan 8.300 nan 0.000 0.474 216 D N 0.783 121.090 120.400 -0.155 0.000 2.144 216 D HA -0.170 4.470 4.640 0.000 0.000 0.199 216 D C 2.437 178.529 176.300 -0.348 0.000 0.984 216 D CA 1.587 55.407 54.000 -0.301 0.000 0.834 216 D CB -0.439 40.303 40.800 -0.095 0.000 0.955 216 D HN 0.371 nan 8.370 nan 0.000 0.465 217 L N -0.933 120.043 121.223 -0.412 0.000 2.095 217 L HA -0.067 4.273 4.340 0.000 0.000 0.204 217 L C 1.616 178.042 176.870 -0.740 0.000 1.080 217 L CA 0.877 55.280 54.840 -0.728 0.000 0.759 217 L CB -0.105 41.202 42.059 -1.253 0.000 0.914 217 L HN -0.035 nan 8.230 nan 0.000 0.439 218 F N -1.864 118.108 119.950 0.037 0.000 2.728 218 F HA 0.257 4.784 4.527 0.001 0.000 0.314 218 F C 1.101 177.033 175.800 0.221 0.000 1.094 218 F CA 0.036 58.129 58.000 0.155 0.000 1.217 218 F CB 0.244 39.383 39.000 0.231 0.000 1.056 218 F HN -0.182 nan 8.300 nan 0.000 0.577 219 L N -0.296 121.017 121.223 0.150 0.000 3.366 219 L HA 0.300 4.640 4.340 0.000 0.000 0.304 219 L C 1.880 178.559 176.870 -0.318 0.000 1.292 219 L CA 0.005 54.869 54.840 0.040 0.000 1.012 219 L CB -0.035 42.168 42.059 0.239 0.000 1.414 219 L HN 0.003 nan 8.230 nan 0.000 0.603 220 K N -0.793 119.380 120.400 -0.379 0.000 2.034 220 K HA -0.284 4.036 4.320 0.000 0.000 0.214 220 K C 1.997 178.489 176.600 -0.180 0.000 1.051 220 K CA 2.539 58.581 56.287 -0.409 0.000 0.931 220 K CB -1.822 30.533 32.500 -0.243 0.000 0.715 220 K HN 0.674 nan 8.250 nan 0.000 0.446 221 H N -0.585 118.437 119.070 -0.080 0.000 2.521 221 H HA 0.426 4.982 4.556 0.000 0.000 0.286 221 H C 1.290 176.632 175.328 0.022 0.000 1.034 221 H CA 0.727 56.765 56.048 -0.017 0.000 1.278 221 H CB -0.504 nan 29.762 nan 0.000 1.386 221 H HN 0.491 nan 8.280 nan 0.000 0.567 222 L N 2.236 123.484 121.223 0.042 0.000 2.747 222 L HA 0.083 4.423 4.340 0.000 0.000 0.286 222 L C 0.182 177.124 176.870 0.121 0.000 1.216 222 L CA -0.026 54.876 54.840 0.103 0.000 0.930 222 L CB -0.471 41.721 42.059 0.221 0.000 1.216 222 L HN 0.263 nan 8.230 nan 0.000 0.486 223 V N 6.475 126.434 119.914 0.076 0.000 2.637 223 V HA 0.447 4.567 4.120 0.000 0.000 0.296 223 V C 1.445 177.587 176.094 0.080 0.000 1.046 223 V CA 0.648 62.987 62.300 0.065 0.000 1.066 223 V CB 0.245 32.091 31.823 0.038 0.000 0.968 223 V HN 1.156 nan 8.190 nan 0.000 0.483 224 G N 2.861 111.706 108.800 0.074 0.000 2.195 224 G HA2 -0.002 3.958 3.960 0.000 0.000 0.246 224 G HA3 -0.002 3.958 3.960 0.000 0.000 0.246 224 G C 1.014 175.959 174.900 0.075 0.000 0.984 224 G CA 0.287 45.428 45.100 0.068 0.000 0.633 224 G HN 2.195 nan 8.290 nan 0.000 0.525 225 G N -0.339 108.547 108.800 0.144 0.000 2.574 225 G HA2 -0.091 3.869 3.960 0.000 0.000 0.282 225 G HA3 -0.091 3.869 3.960 0.000 0.000 0.282 225 G C 0.999 175.743 174.900 -0.260 0.000 1.257 225 G CA 0.820 46.025 45.100 0.175 0.000 0.956 225 G HN 1.479 nan 8.290 nan 0.000 0.560 226 L N 0.122 120.867 121.223 -0.797 0.000 2.131 226 L HA -0.024 4.316 4.340 0.000 0.000 0.210 226 L C 2.551 179.034 176.870 -0.645 0.000 1.092 226 L CA 2.925 57.166 54.840 -0.998 0.000 0.759 226 L CB -0.638 40.820 42.059 -1.002 0.000 0.903 226 L HN 0.772 nan 8.230 nan 0.000 0.435 227 H N -1.257 117.545 119.070 -0.447 0.000 2.387 227 H HA -0.126 4.430 4.556 0.000 0.000 0.299 227 H C 1.644 176.893 175.328 -0.131 0.000 1.090 227 H CA 1.866 57.748 56.048 -0.277 0.000 1.332 227 H CB 0.235 29.910 29.762 -0.145 0.000 1.386 227 H HN 0.337 nan 8.280 nan 0.000 0.516 228 T N 0.474 115.026 114.554 -0.002 0.000 2.904 228 T HA -0.054 4.296 4.350 0.000 0.000 0.267 228 T C 2.352 177.038 174.700 -0.022 0.000 1.059 228 T CA 0.936 63.050 62.100 0.023 0.000 1.137 228 T CB -0.241 68.665 68.868 0.063 0.000 0.879 228 T HN 0.109 nan 8.240 nan 0.000 0.467 229 V N 0.571 120.442 119.914 -0.071 0.000 2.295 229 V HA -0.208 3.912 4.120 0.000 0.000 0.246 229 V C 2.050 178.205 176.094 0.101 0.000 1.049 229 V CA 1.598 63.897 62.300 -0.002 0.000 1.024 229 V CB -0.805 30.977 31.823 -0.069 0.000 0.648 229 V HN 0.627 nan 8.190 nan 0.000 0.447 230 Y N 0.402 120.618 120.300 -0.140 0.000 2.165 230 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 230 Y C 2.878 178.690 175.900 -0.148 0.000 1.155 230 Y CA 1.268 59.279 58.100 -0.149 0.000 1.164 230 Y CB -0.471 37.861 38.460 -0.212 0.000 0.978 230 Y HN 0.288 nan 8.280 nan 0.000 0.513 231 T N 0.089 114.632 114.554 -0.019 0.000 2.746 231 T HA -0.169 4.181 4.350 0.000 0.000 0.267 231 T C 1.664 176.360 174.700 -0.006 0.000 1.039 231 T CA 1.367 63.442 62.100 -0.040 0.000 1.142 231 T CB -0.177 68.664 68.868 -0.044 0.000 0.866 231 T HN 0.305 nan 8.240 nan 0.000 0.444 232 K N 0.748 121.152 120.400 0.007 0.000 2.057 232 K HA 0.077 4.397 4.320 0.000 0.000 0.206 232 K C 2.308 178.912 176.600 0.007 0.000 1.050 232 K CA 0.904 57.194 56.287 0.006 0.000 0.935 232 K CB -0.386 32.117 32.500 0.005 0.000 0.715 232 K HN 0.276 nan 8.250 nan 0.000 0.439 233 L N 1.327 122.563 121.223 0.022 0.000 2.042 233 L HA -0.231 4.109 4.340 0.000 0.000 0.210 233 L C 2.651 179.516 176.870 -0.008 0.000 1.076 233 L CA 1.361 56.210 54.840 0.015 0.000 0.749 233 L CB -0.415 41.663 42.059 0.032 0.000 0.893 233 L HN 0.209 nan 8.230 nan 0.000 0.432 234 K N 0.503 120.893 120.400 -0.018 0.000 2.009 234 K HA -0.259 4.061 4.320 0.000 0.000 0.210 234 K C 2.346 178.936 176.600 -0.017 0.000 1.049 234 K CA 1.679 57.949 56.287 -0.028 0.000 0.929 234 K CB -0.109 32.370 32.500 -0.034 0.000 0.714 234 K HN 0.095 nan 8.250 nan 0.000 0.440 235 R N 0.631 121.125 120.500 -0.011 0.000 2.127 235 R HA -0.085 4.255 4.340 0.000 0.000 0.238 235 R C 1.829 178.125 176.300 -0.007 0.000 1.134 235 R CA 1.281 57.376 56.100 -0.008 0.000 0.975 235 R CB -0.173 30.123 30.300 -0.005 0.000 0.865 235 R HN 0.247 nan 8.270 nan 0.000 0.447 236 L N 1.107 122.326 121.223 -0.007 0.000 2.650 236 L HA 0.079 4.419 4.340 0.000 0.000 0.235 236 L C -0.053 176.814 176.870 -0.004 0.000 1.149 236 L CA 0.485 55.322 54.840 -0.005 0.000 0.887 236 L CB -0.240 41.816 42.059 -0.004 0.000 1.021 236 L HN 0.294 nan 8.230 nan 0.000 0.441 237 E N 0.223 120.419 120.200 -0.007 0.000 2.476 237 E HA -0.221 4.129 4.350 0.000 0.000 0.251 237 E C -0.209 176.388 176.600 -0.006 0.000 1.130 237 E CA 0.310 56.705 56.400 -0.008 0.000 0.736 237 E CB -1.363 28.333 29.700 -0.005 0.000 1.298 237 E HN 0.472 nan 8.360 nan 0.000 0.400 238 I N 0.937 121.502 120.570 -0.007 0.000 2.382 238 I HA 0.186 4.356 4.170 0.000 0.000 0.286 238 I C 0.215 176.321 176.117 -0.018 0.000 1.002 238 I CA -0.452 60.847 61.300 -0.002 0.000 1.135 238 I CB 1.838 39.846 38.000 0.014 0.000 1.288 238 I HN -0.152 nan 8.210 nan 0.000 0.448 239 T N 6.707 121.248 114.554 -0.022 0.000 2.770 239 T HA 0.370 4.720 4.350 0.000 0.000 0.297 239 T C -2.228 172.449 174.700 -0.038 0.000 0.997 239 T CA -1.187 60.885 62.100 -0.046 0.000 0.949 239 T CB 0.845 69.687 68.868 -0.043 0.000 0.941 239 T HN 0.279 nan 8.240 nan 0.000 0.457 240 P HA 0.180 nan 4.420 nan 0.000 0.267 240 P C -0.471 176.808 177.300 -0.035 0.000 1.200 240 P CA -0.494 62.585 63.100 -0.034 0.000 0.772 240 P CB 0.469 32.124 31.700 -0.075 0.000 0.855 241 V N 3.417 123.330 119.914 -0.002 0.000 2.583 241 V HA 0.069 4.189 4.120 0.000 0.000 0.287 241 V C 0.351 176.438 176.094 -0.012 0.000 1.051 241 V CA -0.371 61.926 62.300 -0.005 0.000 1.010 241 V CB 1.412 33.245 31.823 0.016 0.000 0.988 241 V HN 0.235 nan 8.190 nan 0.000 0.478 242 V N 4.518 124.415 119.914 -0.028 0.000 2.461 242 V HA 0.159 4.279 4.120 0.000 0.000 0.275 242 V C 0.419 176.491 176.094 -0.037 0.000 1.047 242 V CA -0.567 61.715 62.300 -0.030 0.000 0.955 242 V CB 1.031 32.831 31.823 -0.038 0.000 0.988 242 V HN 1.004 nan 8.190 nan 0.000 0.471 243 C N 6.143 125.424 119.300 -0.031 0.000 2.653 243 C HA 0.179 4.639 4.460 0.000 0.000 0.421 243 C C 1.029 175.968 174.990 -0.086 0.000 1.334 243 C CA -0.731 58.243 59.018 -0.073 0.000 1.885 243 C CB -0.813 26.901 27.740 -0.043 0.000 2.645 243 C HN 1.074 nan 8.230 nan 0.000 0.601 244 N N 1.793 120.413 118.700 -0.133 0.000 2.379 244 N HA 0.245 4.986 4.740 0.000 0.000 0.260 244 N C 0.671 176.125 175.510 -0.094 0.000 1.254 244 N CA -0.728 52.260 53.050 -0.104 0.000 0.958 244 N CB 0.252 38.670 38.487 -0.114 0.000 1.208 244 N HN 0.270 nan 8.380 nan 0.000 0.532 245 V N -0.615 119.261 119.914 -0.064 0.000 2.324 245 V HA -0.255 3.865 4.120 0.000 0.000 0.250 245 V C 2.368 178.432 176.094 -0.051 0.000 1.060 245 V CA 2.345 64.618 62.300 -0.045 0.000 1.042 245 V CB -1.033 30.772 31.823 -0.031 0.000 0.650 245 V HN 0.806 nan 8.190 nan 0.000 0.450 246 E N 0.247 120.403 120.200 -0.073 0.000 2.051 246 E HA -0.230 4.120 4.350 0.000 0.000 0.192 246 E C 2.244 178.788 176.600 -0.093 0.000 0.991 246 E CA 1.631 57.990 56.400 -0.069 0.000 0.799 246 E CB -0.338 29.316 29.700 -0.077 0.000 0.748 246 E HN 0.671 nan 8.360 nan 0.000 0.449 247 Q N -0.573 119.092 119.800 -0.225 0.000 2.124 247 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 247 Q C 2.250 178.224 176.000 -0.043 0.000 0.977 247 Q CA 1.613 57.200 55.803 -0.360 0.000 0.850 247 Q CB -0.015 28.260 28.738 -0.772 0.000 0.901 247 Q HN 0.193 nan 8.270 nan 0.000 0.429 248 V N 0.794 120.686 119.914 -0.035 0.000 2.343 248 V HA -0.275 3.846 4.120 0.000 0.000 0.247 248 V C 2.109 178.231 176.094 0.047 0.000 1.051 248 V CA 1.876 64.192 62.300 0.026 0.000 1.036 248 V CB -0.472 31.357 31.823 0.010 0.000 0.654 248 V HN 0.299 nan 8.190 nan 0.000 0.451 249 R N -0.326 120.192 120.500 0.030 0.000 2.096 249 R HA -0.063 4.277 4.340 0.000 0.000 0.235 249 R C 2.230 178.568 176.300 0.064 0.000 1.127 249 R CA 1.532 57.654 56.100 0.037 0.000 0.968 249 R CB -0.385 29.929 30.300 0.023 0.000 0.861 249 R HN 0.446 nan 8.270 nan 0.000 0.440 250 I N 0.709 121.339 120.570 0.100 0.000 2.252 250 I HA -0.260 3.910 4.170 0.000 0.000 0.245 250 I C 2.110 178.312 176.117 0.142 0.000 1.102 250 I CA 1.195 62.583 61.300 0.146 0.000 1.385 250 I CB -0.184 37.979 38.000 0.271 0.000 1.064 250 I HN 0.139 nan 8.210 nan 0.000 0.414 251 L N 0.086 121.414 121.223 0.176 0.000 2.093 251 L HA -0.163 4.177 4.340 0.000 0.000 0.208 251 L C 2.742 179.657 176.870 0.074 0.000 1.085 251 L CA 1.211 56.130 54.840 0.132 0.000 0.755 251 L CB -0.559 41.599 42.059 0.165 0.000 0.904 251 L HN 0.172 nan 8.230 nan 0.000 0.435 252 R N -0.080 120.459 120.500 0.066 0.000 2.092 252 R HA -0.097 4.243 4.340 0.000 0.000 0.231 252 R C 2.331 178.652 176.300 0.034 0.000 1.119 252 R CA 1.277 57.403 56.100 0.043 0.000 0.970 252 R CB -0.599 29.723 30.300 0.037 0.000 0.864 252 R HN 0.427 nan 8.270 nan 0.000 0.440 253 G N 0.771 109.595 108.800 0.039 0.000 2.422 253 G HA2 -0.182 3.779 3.960 0.000 0.000 0.218 253 G HA3 -0.182 3.779 3.960 0.000 0.000 0.218 253 G C 1.350 176.262 174.900 0.020 0.000 1.140 253 G CA 0.263 45.380 45.100 0.029 0.000 0.775 253 G HN 0.163 nan 8.290 nan 0.000 0.545 254 L N 0.079 121.314 121.223 0.020 0.000 2.558 254 L HA 0.243 4.584 4.340 0.000 0.000 0.225 254 L C 2.099 178.967 176.870 -0.002 0.000 1.128 254 L CA 0.469 55.310 54.840 0.002 0.000 0.868 254 L CB 0.066 42.119 42.059 -0.010 0.000 1.006 254 L HN 0.374 nan 8.230 nan 0.000 0.454 255 G N -0.334 108.470 108.800 0.007 0.000 2.143 255 G HA2 -0.353 3.607 3.960 0.000 0.000 0.249 255 G HA3 -0.353 3.607 3.960 0.000 0.000 0.249 255 G C 1.051 175.952 174.900 0.001 0.000 0.981 255 G CA 0.504 45.606 45.100 0.003 0.000 0.665 255 G HN 0.421 nan 8.290 nan 0.000 0.528 256 A N -0.478 122.346 122.820 0.007 0.000 1.969 256 A HA 0.499 4.819 4.320 0.000 0.000 0.218 256 A C 1.409 179.008 177.584 0.025 0.000 1.169 256 A CA 1.628 53.669 52.037 0.006 0.000 0.635 256 A CB -0.285 18.722 19.000 0.012 0.000 0.810 256 A HN 1.609 nan 8.150 nan 0.000 0.445 257 I N -4.874 115.718 120.570 0.037 0.000 3.002 257 I HA 0.506 4.676 4.170 0.000 0.000 0.310 257 I C -0.840 175.298 176.117 0.034 0.000 1.087 257 I CA -1.329 59.998 61.300 0.045 0.000 1.017 257 I CB 1.200 39.235 38.000 0.058 0.000 1.226 257 I HN -0.128 nan 8.210 nan 0.000 0.443 258 Q N 1.876 121.696 119.800 0.034 0.000 2.443 258 Q HA 0.407 4.747 4.340 0.000 0.000 0.232 258 Q C -2.355 173.660 176.000 0.024 0.000 1.026 258 Q CA -1.498 54.321 55.803 0.026 0.000 0.924 258 Q CB 0.130 28.884 28.738 0.026 0.000 1.256 258 Q HN 0.433 nan 8.270 nan 0.000 0.519 259 P HA 0.049 nan 4.420 nan 0.000 0.269 259 P C 0.598 177.909 177.300 0.018 0.000 1.209 259 P CA 1.034 64.145 63.100 0.018 0.000 0.776 259 P CB 0.431 32.139 31.700 0.013 0.000 0.876 260 G N 0.782 109.593 108.800 0.018 0.000 2.396 260 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 260 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 260 G C 0.193 175.105 174.900 0.020 0.000 1.069 260 G CA 0.094 45.205 45.100 0.017 0.000 0.633 260 G HN 0.562 nan 8.290 nan 0.000 0.517 261 V N 2.750 122.678 119.914 0.024 0.000 2.509 261 V HA 0.173 4.293 4.120 0.000 0.000 0.297 261 V C 1.395 177.506 176.094 0.029 0.000 1.014 261 V CA 1.424 63.741 62.300 0.029 0.000 1.127 261 V CB 0.575 32.419 31.823 0.036 0.000 0.925 261 V HN 0.782 nan 8.190 nan 0.000 0.480 262 N N 4.322 123.038 118.700 0.027 0.000 2.187 262 N HA 0.217 4.957 4.740 0.000 0.000 0.212 262 N C 0.298 175.822 175.510 0.024 0.000 1.152 262 N CA -0.586 52.477 53.050 0.022 0.000 0.872 262 N CB 0.751 39.248 38.487 0.017 0.000 1.025 262 N HN 0.550 nan 8.380 nan 0.000 0.514 263 R N 0.264 120.785 120.500 0.035 0.000 2.673 263 R HA 0.570 4.910 4.340 0.000 0.000 0.281 263 R C -1.868 174.467 176.300 0.059 0.000 0.991 263 R CA -0.617 55.508 56.100 0.041 0.000 0.896 263 R CB 2.297 32.626 30.300 0.048 0.000 1.201 263 R HN 0.166 nan 8.270 nan 0.000 0.457 264 C N 1.729 121.065 119.300 0.060 0.000 3.239 264 C HA 0.507 4.967 4.460 0.000 0.000 0.329 264 C C -1.444 173.595 174.990 0.080 0.000 1.252 264 C CA -0.650 58.419 59.018 0.085 0.000 1.323 264 C CB 1.848 29.640 27.740 0.085 0.000 1.663 264 C HN 0.852 nan 8.230 nan 0.000 0.487 265 K N 3.114 123.581 120.400 0.112 0.000 2.328 265 K HA 0.827 5.147 4.320 0.000 0.000 0.246 265 K C -1.376 175.292 176.600 0.113 0.000 0.955 265 K CA -0.533 55.807 56.287 0.088 0.000 0.817 265 K CB 1.784 34.326 32.500 0.069 0.000 1.208 265 K HN 0.569 nan 8.250 nan 0.000 0.432 266 L N 2.583 123.864 121.223 0.096 0.000 2.342 266 L HA 0.655 4.995 4.340 0.000 0.000 0.271 266 L C -0.633 176.301 176.870 0.106 0.000 1.008 266 L CA -1.015 53.896 54.840 0.117 0.000 0.818 266 L CB 1.712 43.850 42.059 0.132 0.000 1.296 266 L HN 0.588 nan 8.230 nan 0.000 0.427 267 I N 0.679 121.324 120.570 0.125 0.000 2.802 267 I HA 0.379 4.549 4.170 0.000 0.000 0.298 267 I C 0.075 176.268 176.117 0.127 0.000 1.176 267 I CA -0.279 61.102 61.300 0.135 0.000 1.025 267 I CB 2.524 40.647 38.000 0.206 0.000 1.243 267 I HN 0.797 nan 8.210 nan 0.000 0.424 268 S N 5.776 121.543 115.700 0.111 0.000 2.593 268 S HA 0.314 4.784 4.470 0.000 0.000 0.269 268 S C 0.990 175.667 174.600 0.128 0.000 1.334 268 S CA -0.365 57.892 58.200 0.095 0.000 1.015 268 S CB 1.344 64.588 63.200 0.073 0.000 0.912 268 S HN 0.801 nan 8.310 nan 0.000 0.541 269 R N 0.858 121.416 120.500 0.096 0.000 2.096 269 R HA -0.089 4.251 4.340 0.000 0.000 0.235 269 R C 2.371 178.755 176.300 0.140 0.000 1.127 269 R CA 1.608 57.777 56.100 0.115 0.000 0.968 269 R CB -0.375 29.954 30.300 0.049 0.000 0.861 269 R HN 0.840 nan 8.270 nan 0.000 0.440 270 K N 0.970 121.425 120.400 0.093 0.000 2.026 270 K HA -0.174 4.146 4.320 0.000 0.000 0.208 270 K C 1.203 177.855 176.600 0.086 0.000 1.048 270 K CA 1.966 58.296 56.287 0.073 0.000 0.929 270 K CB 0.020 32.548 32.500 0.048 0.000 0.713 270 K HN -0.015 nan 8.250 nan 0.000 0.439 271 D N -0.008 120.453 120.400 0.101 0.000 2.178 271 D HA -0.141 4.499 4.640 0.000 0.000 0.202 271 D C 1.588 177.961 176.300 0.121 0.000 0.974 271 D CA 0.750 54.807 54.000 0.094 0.000 0.841 271 D CB -0.183 40.673 40.800 0.093 0.000 0.953 271 D HN 0.232 nan 8.370 nan 0.000 0.478 272 F N 1.912 121.901 119.950 0.066 0.000 2.146 272 F HA -0.125 4.402 4.527 0.001 0.000 0.298 272 F C 2.074 177.936 175.800 0.103 0.000 1.096 272 F CA 1.077 59.134 58.000 0.096 0.000 1.275 272 F CB 0.204 39.258 39.000 0.091 0.000 1.008 272 F HN -0.220 nan 8.300 nan 0.000 0.480 273 E N -0.166 120.085 120.200 0.085 0.000 2.110 273 E HA -0.148 4.202 4.350 0.000 0.000 0.193 273 E C 2.267 178.861 176.600 -0.011 0.000 0.988 273 E CA 1.698 58.106 56.400 0.015 0.000 0.804 273 E CB -1.024 28.702 29.700 0.044 0.000 0.745 273 E HN 0.365 nan 8.360 nan 0.000 0.458 274 T N 2.126 116.675 114.554 -0.008 0.000 2.746 274 T HA -0.154 4.196 4.350 0.000 0.000 0.267 274 T C 1.939 176.609 174.700 -0.051 0.000 1.039 274 T CA 1.199 63.291 62.100 -0.013 0.000 1.142 274 T CB -0.313 68.556 68.868 0.001 0.000 0.866 274 T HN 0.076 nan 8.240 nan 0.000 0.444 275 L N 0.269 121.431 121.223 -0.102 0.000 2.017 275 L HA -0.058 4.282 4.340 0.000 0.000 0.208 275 L C 2.154 178.919 176.870 -0.175 0.000 1.073 275 L CA 1.760 56.517 54.840 -0.138 0.000 0.745 275 L CB -0.942 41.007 42.059 -0.182 0.000 0.894 275 L HN 0.278 nan 8.230 nan 0.000 0.432 276 Y N 0.819 120.870 120.300 -0.415 0.000 2.128 276 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 276 Y C 2.341 178.151 175.900 -0.150 0.000 1.154 276 Y CA 2.411 60.319 58.100 -0.319 0.000 1.149 276 Y CB -0.546 37.692 38.460 -0.370 0.000 0.976 276 Y HN 0.452 nan 8.280 nan 0.000 0.505 277 N N -0.415 118.276 118.700 -0.014 0.000 2.104 277 N HA -0.219 4.521 4.740 0.000 0.000 0.190 277 N C 1.401 176.848 175.510 -0.104 0.000 1.024 277 N CA 1.258 54.284 53.050 -0.040 0.000 0.853 277 N CB -0.342 38.153 38.487 0.014 0.000 1.008 277 N HN 0.412 nan 8.380 nan 0.000 0.424 278 D N 0.149 120.492 120.400 -0.094 0.000 2.219 278 D HA -0.037 4.603 4.640 0.000 0.000 0.205 278 D C 1.437 177.674 176.300 -0.104 0.000 0.970 278 D CA 0.725 54.677 54.000 -0.079 0.000 0.851 278 D CB 0.068 40.835 40.800 -0.056 0.000 0.943 278 D HN 0.247 nan 8.370 nan 0.000 0.488 279 C N -0.669 118.533 119.300 -0.163 0.000 2.485 279 C HA 0.101 4.561 4.460 0.000 0.000 0.277 279 C C 2.504 177.369 174.990 -0.208 0.000 1.376 279 C CA 1.359 60.277 59.018 -0.167 0.000 1.759 279 C CB -0.818 26.811 27.740 -0.185 0.000 1.970 279 C HN 0.621 nan 8.230 nan 0.000 0.509 280 T N -3.358 111.021 114.554 -0.291 0.000 2.987 280 T HA 0.109 4.459 4.350 0.000 0.000 0.248 280 T C 0.499 175.113 174.700 -0.142 0.000 0.997 280 T CA 0.496 62.441 62.100 -0.259 0.000 1.013 280 T CB -0.179 68.419 68.868 -0.449 0.000 1.077 280 T HN 0.256 nan 8.240 nan 0.000 0.483 281 N N 1.268 119.898 118.700 -0.117 0.000 2.664 281 N HA 0.585 5.325 4.740 0.000 0.000 0.287 281 N C -0.283 175.200 175.510 -0.045 0.000 1.869 281 N CA -0.134 52.881 53.050 -0.059 0.000 0.832 281 N CB 0.774 39.241 38.487 -0.034 0.000 1.293 281 N HN 0.589 nan 8.380 nan 0.000 0.498 282 A N 0.000 122.791 122.820 -0.048 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 282 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486