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 2pmu_1_E DATA FIRST_RESID 144 DATA SEQUENCE KEPRNVRLTF ADIELDEETH EVWKAGQPVS LSPTEFTLLR YFVINAGTVL DATA SEQUENCE SKPKILDHVW RYDFGGDVNV VESYVSYLRR KIDTGEKRLL HTLRGVGYVL DATA SEQUENCE REP 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 144 K HA 0.000 nan 4.320 nan 0.000 0.191 144 K C 0.000 176.605 176.600 0.008 0.000 0.988 144 K CA 0.000 56.291 56.287 0.006 0.000 0.838 144 K CB 0.000 32.503 32.500 0.005 0.000 1.064 145 E N 0.385 120.590 120.200 0.009 0.000 2.933 145 E HA 0.138 4.489 4.350 0.001 0.000 0.175 145 E C -2.406 174.201 176.600 0.011 0.000 0.932 145 E CA -0.597 55.809 56.400 0.011 0.000 1.340 145 E CB 0.471 30.177 29.700 0.011 0.000 1.025 145 E HN 0.002 nan 8.360 nan 0.000 0.461 146 P HA 0.173 nan 4.420 nan 0.000 0.263 146 P C -0.627 176.680 177.300 0.013 0.000 1.601 146 P CA 0.240 63.346 63.100 0.010 0.000 1.161 146 P CB 0.124 31.829 31.700 0.008 0.000 1.730 147 R N 2.985 123.494 120.500 0.015 0.000 2.626 147 R HA 0.376 4.717 4.340 0.001 0.000 0.274 147 R C -1.562 174.752 176.300 0.024 0.000 1.031 147 R CA -0.617 55.495 56.100 0.021 0.000 0.898 147 R CB 1.852 32.166 30.300 0.023 0.000 1.222 147 R HN 0.237 nan 8.270 nan 0.000 0.455 148 N N 3.341 122.058 118.700 0.029 0.000 2.491 148 N HA 0.173 4.914 4.740 0.001 0.000 0.274 148 N C -0.534 175.005 175.510 0.047 0.000 1.023 148 N CA -0.171 52.899 53.050 0.034 0.000 0.902 148 N CB 1.946 40.450 38.487 0.028 0.000 1.267 148 N HN 0.423 nan 8.380 nan 0.000 0.503 149 V N 1.292 121.243 119.914 0.062 0.000 2.887 149 V HA 0.543 4.664 4.120 0.001 0.000 0.370 149 V C 0.206 176.366 176.094 0.109 0.000 1.322 149 V CA -0.592 61.757 62.300 0.081 0.000 1.267 149 V CB -0.608 31.264 31.823 0.082 0.000 1.344 149 V HN 0.377 nan 8.190 nan 0.000 0.573 150 R N 0.988 121.546 120.500 0.098 0.000 2.589 150 R HA 0.843 5.184 4.340 0.001 0.000 0.293 150 R C -1.081 175.279 176.300 0.099 0.000 0.963 150 R CA -0.721 55.451 56.100 0.119 0.000 0.905 150 R CB 2.529 32.886 30.300 0.095 0.000 1.144 150 R HN 0.355 nan 8.270 nan 0.000 0.459 151 L N 0.834 122.124 121.223 0.112 0.000 2.333 151 L HA 0.619 4.960 4.340 0.001 0.000 0.269 151 L C -0.210 176.716 176.870 0.094 0.000 1.010 151 L CA -0.794 54.096 54.840 0.083 0.000 0.818 151 L CB 2.422 44.516 42.059 0.058 0.000 1.306 151 L HN 0.562 nan 8.230 nan 0.000 0.430 152 T N 1.339 115.948 114.554 0.091 0.000 2.912 152 T HA 0.587 4.938 4.350 0.001 0.000 0.299 152 T C -1.517 173.282 174.700 0.166 0.000 1.052 152 T CA -0.409 61.751 62.100 0.099 0.000 0.996 152 T CB 1.933 70.831 68.868 0.049 0.000 1.070 152 T HN 0.348 nan 8.240 nan 0.000 0.465 153 F N 2.816 122.771 119.950 0.008 0.000 2.585 153 F HA 0.628 5.156 4.527 0.000 0.000 0.319 153 F C 0.429 176.232 175.800 0.006 0.000 1.165 153 F CA 0.363 58.364 58.000 0.002 0.000 0.949 153 F CB 0.542 39.539 39.000 -0.005 0.000 1.218 153 F HN 0.944 nan 8.300 nan 0.000 0.453 154 A N 4.349 126.721 122.820 -0.748 0.000 5.236 154 A HA -0.348 3.973 4.320 0.001 0.000 0.326 154 A C 0.779 178.230 177.584 -0.221 0.000 1.825 154 A CA 1.847 53.551 52.037 -0.555 0.000 0.710 154 A CB -1.951 16.630 19.000 -0.699 0.000 1.383 154 A HN 1.160 nan 8.150 nan 0.000 0.386 155 D N 0.217 120.543 120.400 -0.124 0.000 2.525 155 D HA 0.504 5.145 4.640 0.001 0.000 0.229 155 D C 0.047 176.369 176.300 0.037 0.000 1.202 155 D CA 0.129 54.110 54.000 -0.032 0.000 0.828 155 D CB -0.606 40.183 40.800 -0.019 0.000 1.008 155 D HN 0.620 nan 8.370 nan 0.000 0.493 156 I N 0.439 121.047 120.570 0.063 0.000 2.412 156 I HA 0.325 4.495 4.170 0.001 0.000 0.296 156 I C -0.043 176.159 176.117 0.141 0.000 0.987 156 I CA -0.731 60.644 61.300 0.125 0.000 1.180 156 I CB 1.652 39.743 38.000 0.151 0.000 1.340 156 I HN -0.175 nan 8.210 nan 0.000 0.455 157 E N 6.471 126.798 120.200 0.212 0.000 2.256 157 E HA 0.629 4.980 4.350 0.001 0.000 0.268 157 E C -1.599 175.210 176.600 0.348 0.000 0.877 157 E CA -0.794 55.760 56.400 0.256 0.000 0.757 157 E CB 2.700 32.564 29.700 0.273 0.000 1.183 157 E HN 0.233 nan 8.360 nan 0.000 0.418 158 L N 1.768 123.153 121.223 0.269 0.000 2.370 158 L HA 0.411 4.752 4.340 0.001 0.000 0.266 158 L C -0.564 176.522 176.870 0.359 0.000 1.002 158 L CA -0.661 54.352 54.840 0.289 0.000 0.818 158 L CB 1.636 43.739 42.059 0.075 0.000 1.325 158 L HN 0.465 nan 8.230 nan 0.000 0.418 159 D N 1.403 122.055 120.400 0.419 0.000 2.381 159 D HA 0.192 4.833 4.640 0.001 0.000 0.235 159 D C 0.410 176.888 176.300 0.298 0.000 1.068 159 D CA -0.212 53.985 54.000 0.329 0.000 0.832 159 D CB 1.610 42.610 40.800 0.332 0.000 1.101 159 D HN 0.636 nan 8.370 nan 0.000 0.515 160 E N 2.276 122.635 120.200 0.266 0.000 2.204 160 E HA -0.160 4.191 4.350 0.001 0.000 0.194 160 E C 1.155 177.853 176.600 0.162 0.000 0.989 160 E CA 0.607 57.149 56.400 0.237 0.000 0.824 160 E CB 0.565 30.384 29.700 0.199 0.000 0.756 160 E HN 0.646 nan 8.360 nan 0.000 0.477 161 E N 0.521 120.792 120.200 0.118 0.000 2.028 161 E HA -0.124 4.227 4.350 0.001 0.000 0.190 161 E C 2.052 178.652 176.600 0.001 0.000 0.984 161 E CA 1.696 58.129 56.400 0.055 0.000 0.800 161 E CB 0.186 29.914 29.700 0.047 0.000 0.758 161 E HN 0.240 nan 8.360 nan 0.000 0.448 162 T N -3.405 111.165 114.554 0.027 0.000 3.065 162 T HA 0.023 4.374 4.350 0.001 0.000 0.252 162 T C 0.505 175.165 174.700 -0.067 0.000 1.099 162 T CA 0.602 62.682 62.100 -0.033 0.000 1.063 162 T CB -0.241 68.641 68.868 0.023 0.000 0.948 162 T HN 0.404 nan 8.240 nan 0.000 0.506 163 H N 0.837 119.691 119.070 -0.361 0.000 3.047 163 H HA -0.117 4.440 4.556 0.000 0.000 0.263 163 H C -0.357 174.816 175.328 -0.259 0.000 1.168 163 H CA 0.478 56.097 56.048 -0.716 0.000 1.152 163 H CB -1.571 27.676 29.762 -0.858 0.000 1.278 163 H HN 0.624 nan 8.280 nan 0.000 0.339 164 E N 0.773 120.931 120.200 -0.071 0.000 2.398 164 E HA 0.357 4.707 4.350 0.001 0.000 0.263 164 E C -0.079 176.350 176.600 -0.284 0.000 1.046 164 E CA 0.101 56.319 56.400 -0.302 0.000 0.908 164 E CB 1.445 30.842 29.700 -0.504 0.000 0.963 164 E HN 0.029 nan 8.360 nan 0.000 0.431 165 V N 2.744 122.339 119.914 -0.532 0.000 2.925 165 V HA 0.396 4.517 4.120 0.001 0.000 0.311 165 V C -1.023 174.777 176.094 -0.490 0.000 1.104 165 V CA -1.006 61.138 62.300 -0.260 0.000 0.954 165 V CB 1.768 33.570 31.823 -0.036 0.000 1.022 165 V HN 0.633 nan 8.190 nan 0.000 0.427 166 W N 2.238 123.574 121.300 0.061 0.000 2.915 166 W HA 0.673 5.333 4.660 0.001 0.000 0.337 166 W C -0.615 175.922 176.519 0.030 0.000 1.102 166 W CA -0.986 56.383 57.345 0.041 0.000 1.224 166 W CB 2.556 32.036 29.460 0.034 0.000 1.416 166 W HN 0.477 nan 8.180 nan 0.000 0.503 167 K N 1.222 121.752 120.400 0.217 0.000 2.426 167 K HA 0.551 4.872 4.320 0.001 0.000 0.254 167 K C 0.126 176.799 176.600 0.120 0.000 0.936 167 K CA 0.051 56.419 56.287 0.134 0.000 0.801 167 K CB 1.459 34.005 32.500 0.077 0.000 1.139 167 K HN 0.591 nan 8.250 nan 0.000 0.424 168 A N 3.420 126.292 122.820 0.087 0.000 2.748 168 A HA -0.050 4.271 4.320 0.001 0.000 0.297 168 A C 1.281 178.910 177.584 0.074 0.000 1.508 168 A CA 1.837 53.909 52.037 0.058 0.000 0.799 168 A CB -2.368 16.655 19.000 0.039 0.000 1.011 168 A HN 2.115 nan 8.150 nan 0.000 0.500 169 G N -3.013 105.853 108.800 0.110 0.000 2.225 169 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 169 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 169 G C -0.034 175.004 174.900 0.230 0.000 0.988 169 G CA 0.755 45.914 45.100 0.098 0.000 0.625 169 G HN 1.335 nan 8.290 nan 0.000 0.527 170 Q N 1.103 121.047 119.800 0.240 0.000 2.256 170 Q HA 0.463 4.804 4.340 0.001 0.000 0.257 170 Q C -2.472 173.659 176.000 0.219 0.000 0.936 170 Q CA -1.946 53.991 55.803 0.222 0.000 0.903 170 Q CB 2.245 31.052 28.738 0.115 0.000 1.263 170 Q HN 0.303 nan 8.270 nan 0.000 0.440 171 P HA 0.144 nan 4.420 nan 0.000 0.271 171 P C -0.623 176.598 177.300 -0.131 0.000 1.218 171 P CA -0.170 62.821 63.100 -0.182 0.000 0.780 171 P CB 0.815 32.423 31.700 -0.153 0.000 0.901 172 V N 1.886 121.674 119.914 -0.209 0.000 2.531 172 V HA 0.300 4.421 4.120 0.001 0.000 0.301 172 V C 0.327 176.349 176.094 -0.120 0.000 1.034 172 V CA -0.541 61.694 62.300 -0.108 0.000 0.865 172 V CB 1.806 33.594 31.823 -0.057 0.000 0.995 172 V HN 0.597 nan 8.190 nan 0.000 0.424 173 S N 6.041 121.700 115.700 -0.068 0.000 2.430 173 S HA 0.687 5.158 4.470 0.001 0.000 0.289 173 S C -0.689 173.912 174.600 0.002 0.000 1.143 173 S CA -0.451 57.721 58.200 -0.046 0.000 1.067 173 S CB -0.068 63.107 63.200 -0.041 0.000 0.964 173 S HN 0.547 nan 8.310 nan 0.000 0.485 174 L N 4.126 125.373 121.223 0.041 0.000 2.334 174 L HA 0.531 4.872 4.340 0.001 0.000 0.273 174 L C 0.708 177.641 176.870 0.106 0.000 1.013 174 L CA -0.889 54.009 54.840 0.096 0.000 0.816 174 L CB 2.156 44.311 42.059 0.160 0.000 1.278 174 L HN 0.755 nan 8.230 nan 0.000 0.431 175 S N 1.340 117.110 115.700 0.118 0.000 2.624 175 S HA 0.280 4.750 4.470 0.001 0.000 0.263 175 S C -1.980 172.696 174.600 0.127 0.000 1.287 175 S CA -0.976 57.291 58.200 0.112 0.000 0.990 175 S CB 1.035 64.323 63.200 0.147 0.000 0.950 175 S HN 0.417 nan 8.310 nan 0.000 0.561 176 P HA -0.057 nan 4.420 nan 0.000 0.215 176 P C 1.447 178.731 177.300 -0.026 0.000 1.153 176 P CA 1.466 64.618 63.100 0.087 0.000 0.853 176 P CB -0.319 31.394 31.700 0.023 0.000 0.788 177 T N -0.430 114.034 114.554 -0.150 0.000 2.708 177 T HA -0.152 4.199 4.350 0.001 0.000 0.266 177 T C 1.622 176.133 174.700 -0.314 0.000 1.037 177 T CA 1.349 63.170 62.100 -0.465 0.000 1.146 177 T CB -0.734 67.680 68.868 -0.756 0.000 0.865 177 T HN 0.315 nan 8.240 nan 0.000 0.435 178 E N 0.195 120.391 120.200 -0.008 0.000 2.085 178 E HA -0.136 4.215 4.350 0.001 0.000 0.194 178 E C 1.857 178.467 176.600 0.017 0.000 0.994 178 E CA 1.055 57.513 56.400 0.098 0.000 0.801 178 E CB -0.293 29.529 29.700 0.204 0.000 0.743 178 E HN 0.468 nan 8.360 nan 0.000 0.453 179 F N 1.475 121.362 119.950 -0.104 0.000 2.102 179 F HA -0.213 4.314 4.527 0.000 0.000 0.298 179 F C 2.400 178.080 175.800 -0.201 0.000 1.105 179 F CA 1.665 59.563 58.000 -0.170 0.000 1.239 179 F CB -0.281 38.552 39.000 -0.278 0.000 0.991 179 F HN -0.111 nan 8.300 nan 0.000 0.474 180 T N 1.133 115.645 114.554 -0.070 0.000 2.746 180 T HA -0.191 4.160 4.350 0.001 0.000 0.267 180 T C 1.816 176.367 174.700 -0.247 0.000 1.039 180 T CA 1.448 63.443 62.100 -0.175 0.000 1.142 180 T CB -0.527 68.168 68.868 -0.287 0.000 0.866 180 T HN 0.193 nan 8.240 nan 0.000 0.444 181 L N 1.042 122.101 121.223 -0.273 0.000 2.017 181 L HA 0.063 4.404 4.340 0.001 0.000 0.208 181 L C 2.167 179.024 176.870 -0.021 0.000 1.073 181 L CA 1.442 56.174 54.840 -0.179 0.000 0.745 181 L CB -0.933 41.069 42.059 -0.095 0.000 0.894 181 L HN 0.155 nan 8.230 nan 0.000 0.432 182 L N 0.006 121.202 121.223 -0.046 0.000 2.012 182 L HA -0.233 4.108 4.340 0.001 0.000 0.210 182 L C 2.778 179.570 176.870 -0.129 0.000 1.073 182 L CA 2.129 56.947 54.840 -0.037 0.000 0.748 182 L CB -0.833 41.105 42.059 -0.201 0.000 0.891 182 L HN 0.405 nan 8.230 nan 0.000 0.431 183 R N -1.997 118.314 120.500 -0.314 0.000 2.091 183 R HA -0.277 4.064 4.340 0.001 0.000 0.238 183 R C 2.404 178.637 176.300 -0.112 0.000 1.136 183 R CA 2.064 58.009 56.100 -0.258 0.000 0.959 183 R CB -0.690 29.429 30.300 -0.301 0.000 0.856 183 R HN 0.494 nan 8.270 nan 0.000 0.437 184 Y N 0.395 120.551 120.300 -0.240 0.000 2.145 184 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 184 Y C 1.710 177.446 175.900 -0.273 0.000 1.145 184 Y CA 1.649 59.582 58.100 -0.278 0.000 1.148 184 Y CB -0.525 37.712 38.460 -0.371 0.000 0.981 184 Y HN 0.004 nan 8.280 nan 0.000 0.507 185 F N -1.070 118.743 119.950 -0.229 0.000 2.134 185 F HA -0.221 4.306 4.527 0.001 0.000 0.299 185 F C 2.470 178.057 175.800 -0.356 0.000 1.097 185 F CA 1.603 59.418 58.000 -0.307 0.000 1.264 185 F CB -1.136 37.737 39.000 -0.211 0.000 1.001 185 F HN -0.136 nan 8.300 nan 0.000 0.479 186 V N 0.296 120.147 119.914 -0.105 0.000 2.261 186 V HA -0.293 3.828 4.120 0.001 0.000 0.246 186 V C 2.338 178.338 176.094 -0.158 0.000 1.047 186 V CA 1.832 64.034 62.300 -0.163 0.000 1.015 186 V CB -0.583 31.198 31.823 -0.071 0.000 0.642 186 V HN 0.266 nan 8.190 nan 0.000 0.446 187 I N 0.575 121.054 120.570 -0.151 0.000 2.335 187 I HA -0.200 3.971 4.170 0.001 0.000 0.251 187 I C 1.273 177.276 176.117 -0.190 0.000 1.129 187 I CA 1.363 62.582 61.300 -0.134 0.000 1.402 187 I CB -0.282 37.652 38.000 -0.110 0.000 1.069 187 I HN 0.394 nan 8.210 nan 0.000 0.424 188 N N 1.408 119.927 118.700 -0.303 0.000 2.380 188 N HA 0.255 4.996 4.740 0.001 0.000 0.255 188 N C 0.053 175.427 175.510 -0.228 0.000 1.158 188 N CA -0.024 52.841 53.050 -0.308 0.000 0.878 188 N CB 0.556 38.724 38.487 -0.532 0.000 1.138 188 N HN 0.097 nan 8.380 nan 0.000 0.509 189 A N -0.133 122.545 122.820 -0.235 0.000 2.540 189 A HA 0.416 4.737 4.320 0.001 0.000 0.239 189 A C 1.472 178.965 177.584 -0.152 0.000 1.061 189 A CA 0.999 52.849 52.037 -0.312 0.000 0.758 189 A CB -0.175 18.485 19.000 -0.567 0.000 0.991 189 A HN 0.508 nan 8.150 nan 0.000 0.502 190 G N 1.879 110.610 108.800 -0.114 0.000 2.225 190 G HA2 -0.213 3.747 3.960 0.001 0.000 0.254 190 G HA3 -0.213 3.747 3.960 0.001 0.000 0.254 190 G C 0.455 175.340 174.900 -0.026 0.000 0.988 190 G CA 0.578 45.659 45.100 -0.032 0.000 0.625 190 G HN 1.241 nan 8.290 nan 0.000 0.527 191 T N 1.345 115.871 114.554 -0.046 0.000 2.806 191 T HA 0.525 4.876 4.350 0.001 0.000 0.290 191 T C 0.466 175.170 174.700 0.005 0.000 0.966 191 T CA -0.278 61.801 62.100 -0.034 0.000 1.060 191 T CB 2.370 71.192 68.868 -0.077 0.000 0.927 191 T HN 0.411 nan 8.240 nan 0.000 0.485 192 V N 5.482 125.408 119.914 0.020 0.000 2.455 192 V HA 0.259 4.379 4.120 0.001 0.000 0.273 192 V C 0.020 176.153 176.094 0.065 0.000 1.045 192 V CA -0.285 62.048 62.300 0.055 0.000 0.976 192 V CB 0.123 31.967 31.823 0.034 0.000 0.993 192 V HN 0.654 nan 8.190 nan 0.000 0.475 193 L N 5.592 126.892 121.223 0.129 0.000 2.319 193 L HA 0.479 4.820 4.340 0.001 0.000 0.281 193 L C 0.654 177.629 176.870 0.175 0.000 1.005 193 L CA -0.269 54.652 54.840 0.135 0.000 0.828 193 L CB 1.866 43.995 42.059 0.116 0.000 1.227 193 L HN 0.754 nan 8.230 nan 0.000 0.415 194 S N 2.090 117.864 115.700 0.124 0.000 2.589 194 S HA 0.190 4.661 4.470 0.001 0.000 0.265 194 S C 0.951 175.651 174.600 0.167 0.000 1.342 194 S CA -0.459 57.804 58.200 0.104 0.000 1.005 194 S CB 1.152 64.396 63.200 0.074 0.000 0.909 194 S HN 0.652 nan 8.310 nan 0.000 0.555 195 K N 1.039 121.528 120.400 0.148 0.000 2.057 195 K HA -0.026 4.295 4.320 0.001 0.000 0.207 195 K C -0.826 175.864 176.600 0.150 0.000 1.049 195 K CA 1.440 57.844 56.287 0.194 0.000 0.931 195 K CB -1.448 31.153 32.500 0.169 0.000 0.714 195 K HN 0.487 nan 8.250 nan 0.000 0.440 196 P HA -0.231 nan 4.420 nan 0.000 0.216 196 P C 0.722 178.106 177.300 0.140 0.000 1.157 196 P CA 1.665 64.829 63.100 0.106 0.000 0.880 196 P CB 0.004 31.755 31.700 0.085 0.000 0.791 197 K N -0.860 119.640 120.400 0.167 0.000 2.057 197 K HA -0.090 4.230 4.320 0.001 0.000 0.207 197 K C 2.177 178.915 176.600 0.229 0.000 1.049 197 K CA 1.283 57.714 56.287 0.239 0.000 0.931 197 K CB -0.722 31.916 32.500 0.228 0.000 0.714 197 K HN 0.191 nan 8.250 nan 0.000 0.440 198 I N 1.080 121.754 120.570 0.173 0.000 2.179 198 I HA -0.275 3.896 4.170 0.001 0.000 0.242 198 I C 2.418 178.623 176.117 0.146 0.000 1.088 198 I CA 0.692 62.035 61.300 0.072 0.000 1.357 198 I CB -0.285 37.811 38.000 0.160 0.000 1.051 198 I HN 0.081 nan 8.210 nan 0.000 0.409 199 L N 1.143 122.497 121.223 0.218 0.000 1.990 199 L HA -0.286 4.055 4.340 0.001 0.000 0.213 199 L C 1.989 178.996 176.870 0.228 0.000 1.072 199 L CA 2.101 57.083 54.840 0.236 0.000 0.755 199 L CB -0.906 41.201 42.059 0.081 0.000 0.889 199 L HN 0.195 nan 8.230 nan 0.000 0.432 200 D N -1.482 118.994 120.400 0.127 0.000 2.190 200 D HA -0.206 4.435 4.640 0.001 0.000 0.200 200 D C 1.975 178.186 176.300 -0.148 0.000 0.992 200 D CA 1.718 55.731 54.000 0.022 0.000 0.854 200 D CB -0.078 40.706 40.800 -0.028 0.000 0.936 200 D HN 0.577 nan 8.370 nan 0.000 0.462 201 H N -1.531 117.434 119.070 -0.175 0.000 2.553 201 H HA 0.197 4.754 4.556 0.001 0.000 0.276 201 H C 1.904 177.000 175.328 -0.388 0.000 0.979 201 H CA 0.226 56.051 56.048 -0.372 0.000 1.268 201 H CB 0.535 29.780 29.762 -0.863 0.000 1.450 201 H HN -0.069 nan 8.280 nan 0.000 0.527 202 V N -0.353 119.416 119.914 -0.242 0.000 3.174 202 V HA 0.001 4.122 4.120 0.001 0.000 0.254 202 V C 0.190 175.862 176.094 -0.704 0.000 1.120 202 V CA 0.478 62.442 62.300 -0.561 0.000 1.114 202 V CB 0.119 31.437 31.823 -0.842 0.000 0.756 202 V HN 0.369 nan 8.190 nan 0.000 0.467 203 W N -0.100 121.043 121.300 -0.262 0.000 2.902 203 W HA 0.530 5.190 4.660 0.001 0.000 0.346 203 W C -0.083 176.358 176.519 -0.129 0.000 1.139 203 W CA -1.189 55.976 57.345 -0.300 0.000 1.139 203 W CB 1.292 30.467 29.460 -0.475 0.000 1.439 203 W HN -0.069 nan 8.180 nan 0.000 0.558 204 R N 0.765 121.363 120.500 0.164 0.000 2.643 204 R HA -0.028 4.312 4.340 0.001 0.000 0.270 204 R C 1.064 177.499 176.300 0.224 0.000 1.061 204 R CA -0.235 55.961 56.100 0.161 0.000 1.107 204 R CB 0.547 30.932 30.300 0.142 0.000 0.999 204 R HN 0.504 nan 8.270 nan 0.000 0.460 205 Y N 1.785 122.134 120.300 0.082 0.000 2.241 205 Y HA -0.308 4.243 4.550 0.002 0.000 0.286 205 Y C 1.664 177.617 175.900 0.089 0.000 1.166 205 Y CA 2.344 60.485 58.100 0.069 0.000 1.203 205 Y CB -0.134 38.338 38.460 0.021 0.000 0.977 205 Y HN 0.729 nan 8.280 nan 0.000 0.529 206 D N -0.386 120.076 120.400 0.102 0.000 2.363 206 D HA -0.101 4.540 4.640 0.001 0.000 0.226 206 D C 0.726 177.044 176.300 0.030 0.000 1.020 206 D CA -0.076 53.941 54.000 0.029 0.000 0.892 206 D CB -0.529 40.336 40.800 0.109 0.000 0.900 206 D HN 0.300 nan 8.370 nan 0.000 0.531 207 F N 0.108 120.005 119.950 -0.088 0.000 2.266 207 F HA 0.412 4.939 4.527 0.001 0.000 0.287 207 F C 1.282 176.971 175.800 -0.185 0.000 1.255 207 F CA -0.162 57.787 58.000 -0.084 0.000 1.201 207 F CB 0.483 39.479 39.000 -0.007 0.000 1.450 207 F HN -0.083 nan 8.300 nan 0.000 0.510 208 G N 0.727 108.535 108.800 -1.655 0.000 2.394 208 G HA2 0.381 4.342 3.960 0.001 0.000 0.298 208 G HA3 0.381 4.342 3.960 0.001 0.000 0.298 208 G C 0.015 174.489 174.900 -0.709 0.000 1.087 208 G CA -0.136 44.295 45.100 -1.114 0.000 1.035 208 G HN 0.999 nan 8.290 nan 0.000 0.420 209 G N 2.021 110.574 108.800 -0.411 0.000 3.343 209 G HA2 0.369 4.329 3.960 0.001 0.000 0.264 209 G HA3 0.369 4.329 3.960 0.001 0.000 0.264 209 G C -0.527 174.256 174.900 -0.195 0.000 0.884 209 G CA -0.294 44.650 45.100 -0.261 0.000 1.916 209 G HN 0.522 nan 8.290 nan 0.000 0.618 210 D N 1.235 121.514 120.400 -0.203 0.000 2.629 210 D HA 0.174 4.814 4.640 0.001 0.000 0.250 210 D C 1.470 177.707 176.300 -0.104 0.000 1.126 210 D CA -0.715 53.202 54.000 -0.138 0.000 0.852 210 D CB 2.280 42.991 40.800 -0.149 0.000 1.335 210 D HN 0.085 nan 8.370 nan 0.000 0.518 211 V N 1.967 121.852 119.914 -0.048 0.000 2.913 211 V HA -0.111 4.010 4.120 0.001 0.000 0.260 211 V C 1.386 177.488 176.094 0.014 0.000 1.098 211 V CA 1.359 63.659 62.300 0.000 0.000 1.121 211 V CB -0.895 30.947 31.823 0.031 0.000 0.714 211 V HN 0.404 nan 8.190 nan 0.000 0.487 212 N N 0.630 119.322 118.700 -0.013 0.000 2.223 212 N HA -0.107 4.634 4.740 0.001 0.000 0.185 212 N C 1.776 177.283 175.510 -0.005 0.000 1.016 212 N CA 1.364 54.411 53.050 -0.005 0.000 0.863 212 N CB -0.300 38.176 38.487 -0.019 0.000 0.983 212 N HN 0.393 nan 8.380 nan 0.000 0.429 213 V N 0.280 120.178 119.914 -0.026 0.000 2.407 213 V HA -0.169 3.952 4.120 0.001 0.000 0.248 213 V C 1.893 178.056 176.094 0.115 0.000 1.055 213 V CA 1.304 63.621 62.300 0.030 0.000 1.049 213 V CB -0.186 31.617 31.823 -0.034 0.000 0.662 213 V HN 0.112 nan 8.190 nan 0.000 0.455 214 V N -0.079 119.861 119.914 0.042 0.000 2.295 214 V HA -0.294 3.827 4.120 0.001 0.000 0.246 214 V C 2.425 178.634 176.094 0.190 0.000 1.049 214 V CA 2.521 64.939 62.300 0.195 0.000 1.024 214 V CB -0.735 31.205 31.823 0.194 0.000 0.648 214 V HN 0.700 nan 8.190 nan 0.000 0.447 215 E N 0.159 120.444 120.200 0.141 0.000 2.070 215 E HA -0.243 4.108 4.350 0.001 0.000 0.197 215 E C 2.382 178.949 176.600 -0.054 0.000 1.004 215 E CA 1.819 58.286 56.400 0.111 0.000 0.805 215 E CB -0.147 29.617 29.700 0.107 0.000 0.744 215 E HN 0.585 nan 8.360 nan 0.000 0.451 216 S N -0.428 115.186 115.700 -0.142 0.000 2.359 216 S HA -0.194 4.277 4.470 0.001 0.000 0.223 216 S C 1.721 175.824 174.600 -0.827 0.000 1.039 216 S CA 1.458 59.353 58.200 -0.510 0.000 1.042 216 S CB -0.461 62.474 63.200 -0.442 0.000 0.915 216 S HN 0.381 nan 8.310 nan 0.000 0.439 217 Y N 0.963 121.089 120.300 -0.290 0.000 2.314 217 Y HA -0.029 4.522 4.550 0.001 0.000 0.293 217 Y C 2.364 178.230 175.900 -0.057 0.000 1.129 217 Y CA 0.429 58.481 58.100 -0.079 0.000 1.201 217 Y CB -0.381 38.251 38.460 0.287 0.000 0.999 217 Y HN 0.048 nan 8.280 nan 0.000 0.541 218 V N -1.330 118.603 119.914 0.032 0.000 2.427 218 V HA -0.269 3.852 4.120 0.001 0.000 0.248 218 V C 2.205 178.226 176.094 -0.120 0.000 1.051 218 V CA 1.976 64.219 62.300 -0.095 0.000 1.048 218 V CB -0.750 30.812 31.823 -0.435 0.000 0.666 218 V HN 0.325 nan 8.190 nan 0.000 0.456 219 S N -0.733 114.872 115.700 -0.159 0.000 2.353 219 S HA -0.229 4.242 4.470 0.001 0.000 0.222 219 S C 1.908 176.505 174.600 -0.006 0.000 1.035 219 S CA 1.954 60.083 58.200 -0.118 0.000 1.025 219 S CB -0.467 62.623 63.200 -0.184 0.000 0.902 219 S HN 0.595 nan 8.310 nan 0.000 0.440 220 Y N 1.155 121.446 120.300 -0.015 0.000 2.181 220 Y HA -0.021 4.531 4.550 0.004 0.000 0.288 220 Y C 2.272 178.180 175.900 0.013 0.000 1.146 220 Y CA -0.041 58.050 58.100 -0.016 0.000 1.164 220 Y CB -1.234 37.197 38.460 -0.049 0.000 0.982 220 Y HN 0.177 nan 8.280 nan 0.000 0.515 221 L N 0.488 121.829 121.223 0.195 0.000 2.046 221 L HA -0.161 4.180 4.340 0.001 0.000 0.208 221 L C 2.349 179.233 176.870 0.024 0.000 1.077 221 L CA 1.672 56.575 54.840 0.106 0.000 0.747 221 L CB -0.563 41.554 42.059 0.097 0.000 0.896 221 L HN 0.023 nan 8.230 nan 0.000 0.432 222 R N -0.875 119.614 120.500 -0.018 0.000 2.096 222 R HA -0.112 4.228 4.340 0.001 0.000 0.235 222 R C 2.330 178.620 176.300 -0.016 0.000 1.127 222 R CA 1.510 57.578 56.100 -0.054 0.000 0.968 222 R CB -0.280 29.974 30.300 -0.076 0.000 0.861 222 R HN 0.406 nan 8.270 nan 0.000 0.440 223 R N 0.388 120.901 120.500 0.021 0.000 2.115 223 R HA -0.096 4.245 4.340 0.001 0.000 0.230 223 R C 1.937 178.249 176.300 0.021 0.000 1.111 223 R CA 1.169 57.285 56.100 0.028 0.000 0.976 223 R CB -0.012 30.322 30.300 0.057 0.000 0.870 223 R HN 0.206 nan 8.270 nan 0.000 0.445 224 K N -0.352 120.064 120.400 0.027 0.000 2.242 224 K HA 0.034 4.355 4.320 0.001 0.000 0.200 224 K C 1.628 178.233 176.600 0.009 0.000 1.050 224 K CA 0.636 56.934 56.287 0.019 0.000 0.981 224 K CB 0.255 32.773 32.500 0.030 0.000 0.795 224 K HN 0.037 nan 8.250 nan 0.000 0.477 225 I N 0.081 120.651 120.570 0.000 0.000 4.187 225 I HA 0.015 4.186 4.170 0.001 0.000 0.326 225 I C -0.393 175.715 176.117 -0.014 0.000 1.302 225 I CA 0.427 61.724 61.300 -0.004 0.000 1.196 225 I CB 0.960 38.953 38.000 -0.013 0.000 1.095 225 I HN -0.131 nan 8.210 nan 0.000 0.411 226 D N -0.717 119.665 120.400 -0.030 0.000 2.938 226 D HA 0.194 4.835 4.640 0.001 0.000 0.369 226 D C 0.957 177.233 176.300 -0.039 0.000 1.301 226 D CA 0.413 54.384 54.000 -0.049 0.000 0.805 226 D CB 0.367 41.107 40.800 -0.101 0.000 1.161 226 D HN 0.242 nan 8.370 nan 0.000 0.474 227 T N -3.454 111.089 114.554 -0.018 0.000 3.014 227 T HA 0.294 4.644 4.350 0.001 0.000 0.250 227 T C 1.377 176.074 174.700 -0.006 0.000 1.060 227 T CA -0.030 62.064 62.100 -0.011 0.000 1.040 227 T CB 0.261 69.128 68.868 -0.001 0.000 0.971 227 T HN 0.129 nan 8.240 nan 0.000 0.497 228 G N 1.144 109.941 108.800 -0.004 0.000 2.794 228 G HA2 0.096 4.057 3.960 0.001 0.000 0.249 228 G HA3 0.096 4.057 3.960 0.001 0.000 0.249 228 G C 0.575 175.475 174.900 -0.001 0.000 1.236 228 G CA -0.007 45.093 45.100 0.001 0.000 0.880 228 G HN 0.432 nan 8.290 nan 0.000 0.586 229 E N -0.614 119.589 120.200 0.005 0.000 2.107 229 E HA -0.054 4.297 4.350 0.001 0.000 0.191 229 E C 1.096 177.704 176.600 0.014 0.000 0.982 229 E CA 0.657 57.062 56.400 0.009 0.000 0.809 229 E CB 0.032 29.738 29.700 0.010 0.000 0.756 229 E HN 0.333 nan 8.360 nan 0.000 0.459 230 K N 1.207 121.616 120.400 0.015 0.000 2.266 230 K HA 0.172 4.492 4.320 0.001 0.000 0.274 230 K C -0.874 175.737 176.600 0.019 0.000 1.090 230 K CA -0.335 55.970 56.287 0.030 0.000 0.925 230 K CB 0.651 33.168 32.500 0.029 0.000 1.225 230 K HN -0.091 nan 8.250 nan 0.000 0.458 231 R N 4.216 124.720 120.500 0.006 0.000 2.389 231 R HA 0.154 4.495 4.340 0.001 0.000 0.295 231 R C 0.583 176.798 176.300 -0.141 0.000 1.075 231 R CA -0.027 56.006 56.100 -0.112 0.000 1.005 231 R CB 0.637 30.808 30.300 -0.215 0.000 0.987 231 R HN 0.684 nan 8.270 nan 0.000 0.452 232 L N 3.034 124.167 121.223 -0.151 0.000 2.470 232 L HA 0.196 4.537 4.340 0.001 0.000 0.219 232 L C 0.628 177.373 176.870 -0.208 0.000 1.071 232 L CA 0.312 55.136 54.840 -0.026 0.000 0.850 232 L CB 0.233 42.370 42.059 0.130 0.000 1.040 232 L HN 0.402 nan 8.230 nan 0.000 0.475 233 L N 1.353 122.334 121.223 -0.404 0.000 2.262 233 L HA 0.363 4.703 4.340 0.001 0.000 0.288 233 L C -0.673 175.944 176.870 -0.421 0.000 1.035 233 L CA -0.265 54.333 54.840 -0.404 0.000 0.820 233 L CB 0.641 42.443 42.059 -0.428 0.000 1.204 233 L HN 0.156 nan 8.230 nan 0.000 0.424 234 H N 1.957 120.996 119.070 -0.051 0.000 2.573 234 H HA 0.384 4.941 4.556 0.002 0.000 0.351 234 H C -0.625 174.769 175.328 0.110 0.000 1.163 234 H CA -0.713 55.350 56.048 0.026 0.000 1.205 234 H CB 2.141 31.911 29.762 0.014 0.000 1.605 234 H HN 0.354 nan 8.280 nan 0.000 0.525 235 T N 3.480 118.164 114.554 0.216 0.000 2.767 235 T HA 0.185 4.535 4.350 0.001 0.000 0.284 235 T C 0.404 175.116 174.700 0.020 0.000 0.973 235 T CA -0.745 61.414 62.100 0.098 0.000 0.996 235 T CB 0.626 69.539 68.868 0.074 0.000 0.927 235 T HN 0.151 nan 8.240 nan 0.000 0.456 236 L N 4.210 125.402 121.223 -0.053 0.000 2.353 236 L HA 0.351 4.692 4.340 0.001 0.000 0.269 236 L C 0.469 177.289 176.870 -0.084 0.000 1.085 236 L CA -0.483 54.329 54.840 -0.046 0.000 0.938 236 L CB 0.037 42.078 42.059 -0.029 0.000 1.312 236 L HN 0.544 nan 8.230 nan 0.000 0.429 237 R N 1.720 122.182 120.500 -0.063 0.000 2.486 237 R HA 0.151 4.491 4.340 0.001 0.000 0.304 237 R C 1.380 177.646 176.300 -0.057 0.000 0.913 237 R CA 1.127 57.189 56.100 -0.064 0.000 1.124 237 R CB -0.294 29.987 30.300 -0.033 0.000 0.891 237 R HN 0.827 nan 8.270 nan 0.000 0.410 238 G N 0.774 109.534 108.800 -0.066 0.000 2.179 238 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 238 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 238 G C 0.419 175.292 174.900 -0.045 0.000 0.977 238 G CA 0.270 45.343 45.100 -0.046 0.000 0.641 238 G HN 0.458 nan 8.290 nan 0.000 0.533 239 V N -1.553 118.322 119.914 -0.065 0.000 3.165 239 V HA 0.708 4.828 4.120 0.001 0.000 0.231 239 V C 1.581 177.635 176.094 -0.066 0.000 1.365 239 V CA 1.566 63.838 62.300 -0.046 0.000 1.286 239 V CB 0.337 32.143 31.823 -0.029 0.000 1.081 239 V HN 1.897 nan 8.190 nan 0.000 0.477 240 G N -0.703 108.008 108.800 -0.149 0.000 2.384 240 G HA2 0.181 4.142 3.960 0.001 0.000 0.150 240 G HA3 0.181 4.142 3.960 0.001 0.000 0.150 240 G C -1.959 172.714 174.900 -0.378 0.000 1.269 240 G CA -0.375 44.578 45.100 -0.246 0.000 1.094 240 G HN 0.061 nan 8.290 nan 0.000 0.467 241 Y N -1.355 119.047 120.300 0.170 0.000 2.536 241 Y HA 0.789 5.340 4.550 0.002 0.000 0.347 241 Y C -0.017 176.004 175.900 0.202 0.000 1.000 241 Y CA -0.850 57.362 58.100 0.186 0.000 1.051 241 Y CB 2.498 41.126 38.460 0.280 0.000 1.259 241 Y HN 0.698 nan 8.280 nan 0.000 0.468 242 V N 3.356 123.432 119.914 0.269 0.000 2.932 242 V HA 0.546 4.667 4.120 0.001 0.000 0.307 242 V C -1.916 174.200 176.094 0.037 0.000 1.147 242 V CA -0.863 61.537 62.300 0.166 0.000 0.951 242 V CB 2.139 34.025 31.823 0.106 0.000 1.031 242 V HN 0.651 nan 8.190 nan 0.000 0.426 243 L N 7.918 129.107 121.223 -0.056 0.000 2.255 243 L HA 0.824 5.165 4.340 0.001 0.000 0.289 243 L C -0.074 176.704 176.870 -0.153 0.000 1.046 243 L CA 0.465 55.183 54.840 -0.204 0.000 0.816 243 L CB 0.408 42.232 42.059 -0.393 0.000 1.197 243 L HN 0.869 nan 8.230 nan 0.000 0.427 244 R N 2.906 123.464 120.500 0.096 0.000 2.712 244 R HA 0.472 4.813 4.340 0.001 0.000 0.272 244 R C -1.312 175.194 176.300 0.344 0.000 1.032 244 R CA -0.971 55.264 56.100 0.225 0.000 0.874 244 R CB 0.819 31.181 30.300 0.103 0.000 1.256 244 R HN 0.290 nan 8.270 nan 0.000 0.468 245 E N 2.268 122.653 120.200 0.309 0.000 2.413 245 E HA 0.152 4.503 4.350 0.001 0.000 0.263 245 E C -1.783 174.888 176.600 0.117 0.000 1.015 245 E CA -1.184 55.331 56.400 0.193 0.000 0.916 245 E CB 0.536 30.295 29.700 0.098 0.000 0.947 245 E HN 0.406 nan 8.360 nan 0.000 0.440 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.102 63.100 0.003 0.000 0.800 246 P CB 0.000 31.768 31.700 0.113 0.000 0.726