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 3h8q_1_A DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXAREELRRH LVGLIERSRV VIFSKSYCPH STRVKELFSS DATA SEQUENCE LGVECNVLEL DQVDDGARVQ EVLSEITNQK TVPNIFVNKV HVGGCDQTFQ DATA SEQUENCE AYQSGLLQKL LQEDLAYDA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 163 R N 0.641 121.140 120.500 -0.000 0.000 2.435 163 R HA 0.503 4.843 4.340 0.000 0.000 0.308 163 R C 0.068 176.375 176.300 0.012 0.000 0.975 163 R CA -0.213 55.891 56.100 0.005 0.000 0.867 163 R CB 1.576 31.878 30.300 0.004 0.000 1.171 163 R HN 0.532 nan 8.270 nan 0.000 0.470 164 E N 2.772 122.981 120.200 0.015 0.000 2.107 164 E HA -0.112 4.238 4.350 0.000 0.000 0.191 164 E C 0.507 177.131 176.600 0.040 0.000 0.982 164 E CA 1.682 58.093 56.400 0.018 0.000 0.809 164 E CB 0.376 30.084 29.700 0.013 0.000 0.756 164 E HN 0.682 nan 8.360 nan 0.000 0.459 165 E N -0.419 119.817 120.200 0.060 0.000 2.152 165 E HA -0.110 4.240 4.350 0.000 0.000 0.192 165 E C 1.895 178.615 176.600 0.200 0.000 0.983 165 E CA 0.671 57.150 56.400 0.131 0.000 0.818 165 E CB -0.094 29.673 29.700 0.111 0.000 0.758 165 E HN 0.168 nan 8.360 nan 0.000 0.467 166 L N 1.326 122.605 121.223 0.093 0.000 1.994 166 L HA -0.149 4.191 4.340 0.000 0.000 0.208 166 L C 2.156 179.073 176.870 0.079 0.000 1.071 166 L CA 1.738 56.624 54.840 0.076 0.000 0.745 166 L CB -0.271 41.802 42.059 0.023 0.000 0.892 166 L HN -0.082 nan 8.230 nan 0.000 0.431 167 R N -0.800 119.723 120.500 0.038 0.000 2.113 167 R HA -0.251 4.089 4.340 0.000 0.000 0.244 167 R C 2.530 178.835 176.300 0.008 0.000 1.142 167 R CA 2.169 58.273 56.100 0.007 0.000 0.953 167 R CB -0.433 29.864 30.300 -0.005 0.000 0.860 167 R HN 0.366 nan 8.270 nan 0.000 0.438 168 R N -0.426 120.086 120.500 0.021 0.000 2.081 168 R HA -0.172 4.168 4.340 0.000 0.000 0.235 168 R C 1.915 178.163 176.300 -0.086 0.000 1.131 168 R CA 1.907 57.984 56.100 -0.039 0.000 0.960 168 R CB -0.149 30.116 30.300 -0.059 0.000 0.856 168 R HN 0.387 nan 8.270 nan 0.000 0.436 169 H N -0.132 118.932 119.070 -0.010 0.000 2.395 169 H HA -0.016 4.540 4.556 -0.001 0.000 0.299 169 H C 1.937 177.269 175.328 0.006 0.000 1.070 169 H CA 1.544 57.591 56.048 -0.002 0.000 1.356 169 H CB 0.018 29.782 29.762 0.003 0.000 1.401 169 H HN 0.129 nan 8.280 nan 0.000 0.524 170 L N -0.501 120.787 121.223 0.109 0.000 2.017 170 L HA -0.171 4.169 4.340 0.000 0.000 0.208 170 L C 2.219 179.099 176.870 0.016 0.000 1.073 170 L CA 0.813 55.704 54.840 0.085 0.000 0.745 170 L CB -0.377 41.689 42.059 0.012 0.000 0.894 170 L HN 0.172 nan 8.230 nan 0.000 0.432 171 V N 0.151 120.040 119.914 -0.041 0.000 2.343 171 V HA -0.228 3.892 4.120 0.000 0.000 0.247 171 V C 2.584 178.634 176.094 -0.074 0.000 1.051 171 V CA 2.041 64.292 62.300 -0.082 0.000 1.036 171 V CB -1.230 30.550 31.823 -0.072 0.000 0.654 171 V HN 0.589 nan 8.190 nan 0.000 0.451 172 G N -0.380 108.381 108.800 -0.064 0.000 2.408 172 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 172 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 172 G C 1.553 176.429 174.900 -0.040 0.000 1.150 172 G CA 0.942 46.002 45.100 -0.066 0.000 0.776 172 G HN 0.421 nan 8.290 nan 0.000 0.542 173 L N 0.867 122.078 121.223 -0.020 0.000 2.012 173 L HA 0.016 4.356 4.340 0.000 0.000 0.210 173 L C 2.657 179.487 176.870 -0.066 0.000 1.073 173 L CA 1.458 56.281 54.840 -0.028 0.000 0.748 173 L CB -0.465 41.597 42.059 0.005 0.000 0.891 173 L HN 0.271 nan 8.230 nan 0.000 0.431 174 I N -1.078 119.436 120.570 -0.092 0.000 2.252 174 I HA -0.242 3.928 4.170 0.000 0.000 0.245 174 I C 2.448 178.523 176.117 -0.069 0.000 1.102 174 I CA 1.168 62.368 61.300 -0.167 0.000 1.385 174 I CB -0.393 37.357 38.000 -0.416 0.000 1.064 174 I HN 0.176 nan 8.210 nan 0.000 0.414 175 E N 0.698 120.869 120.200 -0.048 0.000 2.153 175 E HA -0.194 4.156 4.350 0.000 0.000 0.194 175 E C 2.001 178.637 176.600 0.060 0.000 0.988 175 E CA 1.241 57.643 56.400 0.003 0.000 0.811 175 E CB -0.441 29.249 29.700 -0.017 0.000 0.746 175 E HN 0.623 nan 8.360 nan 0.000 0.466 176 R N -0.259 120.270 120.500 0.050 0.000 2.334 176 R HA 0.218 4.558 4.340 0.000 0.000 0.216 176 R C 0.298 176.672 176.300 0.124 0.000 0.905 176 R CA 0.155 56.320 56.100 0.108 0.000 1.064 176 R CB 0.469 30.797 30.300 0.047 0.000 1.046 176 R HN -0.013 nan 8.270 nan 0.000 0.508 177 S N 0.954 116.676 115.700 0.037 0.000 2.473 177 S HA 0.280 4.750 4.470 0.000 0.000 0.307 177 S C 0.114 174.612 174.600 -0.170 0.000 1.094 177 S CA -0.932 57.179 58.200 -0.148 0.000 1.070 177 S CB 2.309 65.419 63.200 -0.151 0.000 1.019 177 S HN 0.273 nan 8.310 nan 0.000 0.480 178 R N 2.136 122.330 120.500 -0.511 0.000 2.081 178 R HA 0.008 4.348 4.340 0.000 0.000 0.235 178 R C -0.196 176.003 176.300 -0.168 0.000 1.131 178 R CA 1.289 57.187 56.100 -0.337 0.000 0.960 178 R CB 0.051 30.041 30.300 -0.517 0.000 0.856 178 R HN 0.506 nan 8.270 nan 0.000 0.436 179 V N 0.846 120.604 119.914 -0.259 0.000 2.686 179 V HA 0.360 4.480 4.120 0.000 0.000 0.306 179 V C -1.113 174.814 176.094 -0.279 0.000 1.065 179 V CA -0.848 61.268 62.300 -0.306 0.000 0.894 179 V CB 1.803 33.254 31.823 -0.621 0.000 1.004 179 V HN -0.052 nan 8.190 nan 0.000 0.424 180 V N 6.836 126.637 119.914 -0.188 0.000 2.531 180 V HA 0.633 4.753 4.120 0.000 0.000 0.301 180 V C -0.744 175.218 176.094 -0.221 0.000 1.034 180 V CA -0.343 61.795 62.300 -0.269 0.000 0.865 180 V CB 1.673 33.297 31.823 -0.331 0.000 0.995 180 V HN 0.766 nan 8.190 nan 0.000 0.424 181 I N 7.526 127.923 120.570 -0.288 0.000 2.328 181 I HA 0.401 4.571 4.170 0.000 0.000 0.287 181 I C -0.825 175.164 176.117 -0.214 0.000 1.012 181 I CA -0.275 60.944 61.300 -0.134 0.000 1.195 181 I CB 1.199 39.158 38.000 -0.068 0.000 1.350 181 I HN 0.461 nan 8.210 nan 0.000 0.464 182 F N 5.045 125.044 119.950 0.082 0.000 2.444 182 F HA 0.345 4.874 4.527 0.004 0.000 0.360 182 F C 0.892 176.715 175.800 0.039 0.000 1.106 182 F CA 0.271 58.307 58.000 0.059 0.000 1.170 182 F CB 0.964 40.016 39.000 0.087 0.000 1.113 182 F HN 0.423 nan 8.300 nan 0.000 0.521 183 S N 3.434 119.216 115.700 0.136 0.000 2.740 183 S HA 0.743 5.213 4.470 0.000 0.000 0.300 183 S C -1.094 173.503 174.600 -0.005 0.000 1.147 183 S CA -0.857 57.371 58.200 0.048 0.000 0.871 183 S CB 1.518 64.721 63.200 0.005 0.000 1.173 183 S HN 0.575 nan 8.310 nan 0.000 0.510 184 K N 0.725 121.060 120.400 -0.109 0.000 2.371 184 K HA 0.471 4.791 4.320 0.000 0.000 0.251 184 K C 0.567 176.990 176.600 -0.294 0.000 0.934 184 K CA -0.624 55.510 56.287 -0.256 0.000 0.798 184 K CB 1.777 33.977 32.500 -0.499 0.000 1.204 184 K HN 0.489 nan 8.250 nan 0.000 0.427 185 S N 0.791 116.382 115.700 -0.181 0.000 2.387 185 S HA -0.202 4.268 4.470 0.000 0.000 0.230 185 S C 1.482 176.069 174.600 -0.022 0.000 1.035 185 S CA 1.666 59.838 58.200 -0.048 0.000 1.014 185 S CB -0.242 62.998 63.200 0.066 0.000 0.836 185 S HN 0.676 nan 8.310 nan 0.000 0.466 186 Y N -0.885 119.438 120.300 0.039 0.000 2.462 186 Y HA 0.477 5.026 4.550 -0.001 0.000 0.261 186 Y C 0.942 176.869 175.900 0.046 0.000 1.146 186 Y CA -1.326 56.796 58.100 0.036 0.000 1.283 186 Y CB -0.975 37.504 38.460 0.031 0.000 1.090 186 Y HN 0.184 nan 8.280 nan 0.000 0.526 187 C N 5.909 125.037 119.300 -0.287 0.000 2.576 187 C HA 0.264 4.724 4.460 0.000 0.000 0.401 187 C C -0.592 174.410 174.990 0.020 0.000 1.314 187 C CA -1.786 57.170 59.018 -0.103 0.000 1.855 187 C CB 0.677 28.301 27.740 -0.194 0.000 2.537 187 C HN 0.440 nan 8.230 nan 0.000 0.578 188 P HA -0.074 nan 4.420 nan 0.000 0.224 188 P C 1.232 178.505 177.300 -0.045 0.000 1.157 188 P CA 1.466 64.562 63.100 -0.006 0.000 0.799 188 P CB -0.124 31.547 31.700 -0.048 0.000 0.809 189 H N 0.159 119.241 119.070 0.020 0.000 2.321 189 H HA -0.024 4.533 4.556 0.001 0.000 0.300 189 H C 2.139 177.504 175.328 0.062 0.000 1.087 189 H CA 1.663 57.734 56.048 0.038 0.000 1.319 189 H CB -0.632 29.153 29.762 0.038 0.000 1.379 189 H HN 0.140 nan 8.280 nan 0.000 0.501 190 S N 0.163 115.959 115.700 0.161 0.000 2.359 190 S HA -0.142 4.328 4.470 0.000 0.000 0.224 190 S C 2.301 176.951 174.600 0.083 0.000 1.035 190 S CA 1.756 60.015 58.200 0.099 0.000 1.018 190 S CB -0.396 62.818 63.200 0.024 0.000 0.876 190 S HN 0.468 nan 8.310 nan 0.000 0.448 191 T N 1.536 116.122 114.554 0.053 0.000 2.720 191 T HA -0.114 4.236 4.350 0.000 0.000 0.268 191 T C 1.938 176.674 174.700 0.060 0.000 1.037 191 T CA 1.535 63.660 62.100 0.041 0.000 1.144 191 T CB -0.216 68.665 68.868 0.022 0.000 0.864 191 T HN 0.184 nan 8.240 nan 0.000 0.444 192 R N 0.867 121.410 120.500 0.072 0.000 2.075 192 R HA 0.010 4.350 4.340 0.000 0.000 0.232 192 R C 2.243 178.662 176.300 0.198 0.000 1.126 192 R CA 1.074 57.242 56.100 0.114 0.000 0.963 192 R CB -0.973 29.361 30.300 0.057 0.000 0.858 192 R HN 0.261 nan 8.270 nan 0.000 0.435 193 V N 1.146 121.183 119.914 0.206 0.000 2.343 193 V HA -0.250 3.870 4.120 0.000 0.000 0.247 193 V C 2.033 178.205 176.094 0.131 0.000 1.051 193 V CA 2.092 64.467 62.300 0.125 0.000 1.036 193 V CB -0.438 31.499 31.823 0.189 0.000 0.654 193 V HN 0.347 nan 8.190 nan 0.000 0.451 194 K N -0.043 120.446 120.400 0.149 0.000 2.103 194 K HA -0.214 4.106 4.320 0.000 0.000 0.207 194 K C 2.151 178.806 176.600 0.093 0.000 1.048 194 K CA 1.789 58.159 56.287 0.139 0.000 0.930 194 K CB -0.198 32.346 32.500 0.073 0.000 0.716 194 K HN 0.563 nan 8.250 nan 0.000 0.444 195 E N 0.732 120.962 120.200 0.049 0.000 2.072 195 E HA -0.179 4.171 4.350 0.000 0.000 0.191 195 E C 1.968 178.537 176.600 -0.051 0.000 0.985 195 E CA 0.691 57.099 56.400 0.013 0.000 0.801 195 E CB -0.078 29.635 29.700 0.022 0.000 0.750 195 E HN 0.089 nan 8.360 nan 0.000 0.452 196 L N 0.439 121.580 121.223 -0.137 0.000 1.990 196 L HA -0.221 4.119 4.340 0.000 0.000 0.213 196 L C 1.963 178.592 176.870 -0.401 0.000 1.072 196 L CA 1.829 56.424 54.840 -0.409 0.000 0.755 196 L CB -0.565 41.006 42.059 -0.814 0.000 0.889 196 L HN 0.042 nan 8.230 nan 0.000 0.432 197 F N -0.809 119.028 119.950 -0.188 0.000 2.186 197 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 197 F C 2.954 178.695 175.800 -0.099 0.000 1.090 197 F CA 1.560 59.475 58.000 -0.141 0.000 1.307 197 F CB -1.164 37.769 39.000 -0.112 0.000 1.019 197 F HN 0.205 nan 8.300 nan 0.000 0.489 198 S N -0.496 115.262 115.700 0.096 0.000 2.359 198 S HA -0.206 4.264 4.470 0.000 0.000 0.224 198 S C 2.369 176.972 174.600 0.005 0.000 1.035 198 S CA 1.862 60.086 58.200 0.040 0.000 1.018 198 S CB -0.539 62.676 63.200 0.026 0.000 0.876 198 S HN 0.332 nan 8.310 nan 0.000 0.448 199 S N 1.509 117.188 115.700 -0.035 0.000 2.370 199 S HA -0.007 4.463 4.470 0.000 0.000 0.226 199 S C 1.591 176.172 174.600 -0.031 0.000 1.033 199 S CA 1.358 59.532 58.200 -0.044 0.000 1.011 199 S CB -0.470 62.679 63.200 -0.085 0.000 0.852 199 S HN 0.519 nan 8.310 nan 0.000 0.457 200 L N 1.021 122.215 121.223 -0.048 0.000 2.610 200 L HA 0.162 4.502 4.340 0.000 0.000 0.232 200 L C 1.561 178.450 176.870 0.033 0.000 1.149 200 L CA 0.262 55.100 54.840 -0.003 0.000 0.872 200 L CB -0.873 41.176 42.059 -0.016 0.000 0.992 200 L HN 0.491 nan 8.230 nan 0.000 0.447 201 G N 0.515 109.332 108.800 0.029 0.000 2.198 201 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 201 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 201 G C 0.028 174.949 174.900 0.035 0.000 1.025 201 G CA 0.150 45.266 45.100 0.028 0.000 0.769 201 G HN 0.159 nan 8.290 nan 0.000 0.507 202 V N 0.141 120.094 119.914 0.065 0.000 2.370 202 V HA 0.528 4.648 4.120 0.000 0.000 0.283 202 V C 0.545 176.638 176.094 -0.001 0.000 1.023 202 V CA -0.405 61.929 62.300 0.056 0.000 0.857 202 V CB 1.659 33.579 31.823 0.162 0.000 0.985 202 V HN 0.408 nan 8.190 nan 0.000 0.443 203 E N 3.502 123.668 120.200 -0.056 0.000 2.316 203 E HA 0.278 4.628 4.350 0.000 0.000 0.275 203 E C -0.553 175.941 176.600 -0.177 0.000 1.029 203 E CA -0.298 56.044 56.400 -0.097 0.000 0.871 203 E CB 0.902 30.547 29.700 -0.093 0.000 1.022 203 E HN 0.875 nan 8.360 nan 0.000 0.418 204 C N 4.388 123.576 119.300 -0.188 0.000 2.634 204 C HA 0.548 5.008 4.460 0.000 0.000 0.313 204 C C -0.263 174.602 174.990 -0.209 0.000 1.198 204 C CA -1.343 57.516 59.018 -0.264 0.000 1.605 204 C CB 1.282 28.834 27.740 -0.314 0.000 2.196 204 C HN 0.785 nan 8.230 nan 0.000 0.486 205 N N 1.310 119.869 118.700 -0.234 0.000 2.419 205 N HA 0.462 5.202 4.740 0.000 0.000 0.264 205 N C -0.776 174.589 175.510 -0.241 0.000 1.031 205 N CA -0.076 52.849 53.050 -0.209 0.000 0.951 205 N CB 1.302 39.663 38.487 -0.210 0.000 1.101 205 N HN 0.435 nan 8.380 nan 0.000 0.488 206 V N 2.926 122.726 119.914 -0.190 0.000 2.417 206 V HA 0.361 4.481 4.120 0.000 0.000 0.291 206 V C -0.243 175.751 176.094 -0.167 0.000 1.024 206 V CA -0.859 61.331 62.300 -0.183 0.000 0.861 206 V CB 1.704 33.462 31.823 -0.109 0.000 0.985 206 V HN 0.395 nan 8.190 nan 0.000 0.436 207 L N 4.858 125.958 121.223 -0.206 0.000 2.294 207 L HA 0.563 4.903 4.340 0.000 0.000 0.283 207 L C 0.041 176.915 176.870 0.008 0.000 1.015 207 L CA -0.055 54.731 54.840 -0.090 0.000 0.831 207 L CB 1.362 43.376 42.059 -0.076 0.000 1.217 207 L HN 0.559 nan 8.230 nan 0.000 0.420 208 E N 6.324 126.532 120.200 0.013 0.000 1.996 208 E HA 0.127 4.477 4.350 0.000 0.000 0.280 208 E C 0.991 177.622 176.600 0.052 0.000 1.092 208 E CA -0.097 56.317 56.400 0.023 0.000 0.862 208 E CB 1.137 30.842 29.700 0.009 0.000 1.066 208 E HN 0.708 nan 8.360 nan 0.000 0.396 209 L N 1.923 123.190 121.223 0.073 0.000 2.191 209 L HA -0.202 4.138 4.340 0.000 0.000 0.212 209 L C 1.848 178.759 176.870 0.069 0.000 1.103 209 L CA 1.114 56.003 54.840 0.082 0.000 0.769 209 L CB -0.225 41.887 42.059 0.088 0.000 0.908 209 L HN 0.416 nan 8.230 nan 0.000 0.438 210 D N -0.783 119.659 120.400 0.071 0.000 2.347 210 D HA -0.185 4.455 4.640 0.000 0.000 0.215 210 D C 1.581 177.931 176.300 0.082 0.000 0.976 210 D CA 0.731 54.793 54.000 0.104 0.000 0.884 210 D CB 0.006 40.917 40.800 0.186 0.000 0.915 210 D HN 0.449 nan 8.370 nan 0.000 0.526 211 Q N 0.350 120.187 119.800 0.061 0.000 2.247 211 Q HA 0.155 4.495 4.340 0.000 0.000 0.211 211 Q C 0.460 176.481 176.000 0.035 0.000 0.861 211 Q CA -0.145 55.685 55.803 0.046 0.000 0.949 211 Q CB 1.860 30.621 28.738 0.038 0.000 1.115 211 Q HN 0.280 nan 8.270 nan 0.000 0.507 212 V N -1.450 118.487 119.914 0.038 0.000 2.539 212 V HA 0.374 4.494 4.120 0.000 0.000 0.292 212 V C -0.349 175.760 176.094 0.024 0.000 1.045 212 V CA -1.124 61.193 62.300 0.029 0.000 0.945 212 V CB 1.628 33.473 31.823 0.036 0.000 0.993 212 V HN -0.067 nan 8.190 nan 0.000 0.464 213 D N 2.794 123.202 120.400 0.013 0.000 2.458 213 D HA 0.204 4.845 4.640 0.000 0.000 0.243 213 D C 0.405 176.710 176.300 0.009 0.000 1.146 213 D CA 1.264 55.270 54.000 0.009 0.000 0.877 213 D CB 0.331 41.131 40.800 0.001 0.000 1.176 213 D HN 0.948 nan 8.370 nan 0.000 0.461 214 D N 1.912 122.318 120.400 0.011 0.000 2.775 214 D HA -0.131 4.509 4.640 0.000 0.000 0.235 214 D C 1.272 177.581 176.300 0.015 0.000 1.120 214 D CA 0.997 55.003 54.000 0.010 0.000 0.708 214 D CB -1.020 39.782 40.800 0.002 0.000 1.084 214 D HN 0.560 nan 8.370 nan 0.000 0.434 215 G N -0.085 108.730 108.800 0.025 0.000 2.448 215 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 215 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 215 G C 1.682 176.597 174.900 0.025 0.000 1.127 215 G CA 1.348 46.467 45.100 0.033 0.000 0.766 215 G HN 0.597 nan 8.290 nan 0.000 0.552 216 A N 0.806 123.639 122.820 0.021 0.000 1.877 216 A HA 0.002 4.322 4.320 0.000 0.000 0.216 216 A C 2.353 179.939 177.584 0.004 0.000 1.186 216 A CA 1.953 53.998 52.037 0.015 0.000 0.620 216 A CB -0.389 18.620 19.000 0.014 0.000 0.822 216 A HN 0.298 nan 8.150 nan 0.000 0.443 217 R N -0.484 120.017 120.500 0.002 0.000 2.120 217 R HA -0.057 4.283 4.340 0.000 0.000 0.234 217 R C 1.868 178.160 176.300 -0.012 0.000 1.123 217 R CA 1.561 57.658 56.100 -0.005 0.000 0.975 217 R CB -0.642 29.656 30.300 -0.003 0.000 0.866 217 R HN 0.321 nan 8.270 nan 0.000 0.446 218 V N 0.146 120.055 119.914 -0.008 0.000 2.358 218 V HA -0.240 3.880 4.120 0.000 0.000 0.246 218 V C 2.316 178.380 176.094 -0.050 0.000 1.047 218 V CA 2.071 64.360 62.300 -0.019 0.000 1.035 218 V CB -0.536 31.293 31.823 0.011 0.000 0.658 218 V HN 0.418 nan 8.190 nan 0.000 0.452 219 Q N -0.111 119.670 119.800 -0.032 0.000 2.084 219 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 219 Q C 2.329 178.297 176.000 -0.053 0.000 0.978 219 Q CA 2.069 57.845 55.803 -0.045 0.000 0.844 219 Q CB -0.117 28.614 28.738 -0.011 0.000 0.898 219 Q HN 0.745 nan 8.270 nan 0.000 0.426 220 E N -0.885 119.294 120.200 -0.035 0.000 2.058 220 E HA -0.203 4.147 4.350 0.000 0.000 0.194 220 E C 1.850 178.422 176.600 -0.047 0.000 0.997 220 E CA 1.582 57.962 56.400 -0.033 0.000 0.801 220 E CB 0.073 29.761 29.700 -0.020 0.000 0.746 220 E HN 0.239 nan 8.360 nan 0.000 0.450 221 V N 0.953 120.835 119.914 -0.054 0.000 2.427 221 V HA -0.218 3.902 4.120 0.000 0.000 0.248 221 V C 2.341 178.375 176.094 -0.099 0.000 1.051 221 V CA 1.331 63.593 62.300 -0.062 0.000 1.048 221 V CB -0.356 31.436 31.823 -0.051 0.000 0.666 221 V HN 0.339 nan 8.190 nan 0.000 0.456 222 L N -0.027 121.110 121.223 -0.144 0.000 2.131 222 L HA -0.097 4.243 4.340 0.000 0.000 0.210 222 L C 2.420 179.198 176.870 -0.154 0.000 1.092 222 L CA 1.921 56.627 54.840 -0.222 0.000 0.759 222 L CB -0.511 41.337 42.059 -0.351 0.000 0.903 222 L HN 0.262 nan 8.230 nan 0.000 0.435 223 S N -0.483 115.156 115.700 -0.102 0.000 2.406 223 S HA -0.117 4.353 4.470 0.000 0.000 0.228 223 S C 2.097 176.661 174.600 -0.060 0.000 1.020 223 S CA 1.067 59.225 58.200 -0.070 0.000 0.965 223 S CB -0.409 62.765 63.200 -0.044 0.000 0.798 223 S HN 0.722 nan 8.310 nan 0.000 0.488 224 E N 1.616 121.781 120.200 -0.058 0.000 2.047 224 E HA -0.060 4.290 4.350 0.000 0.000 0.191 224 E C 1.802 178.374 176.600 -0.046 0.000 0.987 224 E CA 1.361 57.735 56.400 -0.043 0.000 0.799 224 E CB -0.935 28.742 29.700 -0.038 0.000 0.752 224 E HN 0.608 nan 8.360 nan 0.000 0.449 225 I N 1.445 121.976 120.570 -0.064 0.000 2.179 225 I HA -0.192 3.978 4.170 0.000 0.000 0.242 225 I C 2.881 178.964 176.117 -0.057 0.000 1.088 225 I CA 2.188 63.455 61.300 -0.056 0.000 1.357 225 I CB -0.134 37.819 38.000 -0.078 0.000 1.051 225 I HN 0.521 nan 8.210 nan 0.000 0.409 226 T N -3.494 110.995 114.554 -0.108 0.000 3.060 226 T HA 0.138 4.488 4.350 0.000 0.000 0.249 226 T C 0.742 175.353 174.700 -0.149 0.000 1.079 226 T CA 0.008 61.965 62.100 -0.239 0.000 1.013 226 T CB -0.129 68.489 68.868 -0.417 0.000 0.975 226 T HN 0.238 nan 8.240 nan 0.000 0.518 227 N N 1.442 120.101 118.700 -0.069 0.000 2.708 227 N HA -0.169 4.571 4.740 0.000 0.000 0.249 227 N C -0.375 175.133 175.510 -0.003 0.000 1.097 227 N CA 1.084 54.120 53.050 -0.023 0.000 0.710 227 N CB -1.328 37.159 38.487 0.001 0.000 1.032 227 N HN 0.858 nan 8.380 nan 0.000 0.551 228 Q N -0.245 119.545 119.800 -0.017 0.000 2.347 228 Q HA 0.338 4.678 4.340 0.000 0.000 0.271 228 Q C 0.040 176.040 176.000 -0.002 0.000 1.064 228 Q CA -0.746 55.069 55.803 0.020 0.000 0.800 228 Q CB 1.155 29.942 28.738 0.081 0.000 1.304 228 Q HN 0.163 nan 8.270 nan 0.000 0.438 229 K N 0.821 121.224 120.400 0.005 0.000 2.352 229 K HA 0.118 4.438 4.320 0.000 0.000 0.194 229 K C 0.379 176.981 176.600 0.003 0.000 1.038 229 K CA 0.607 56.893 56.287 -0.002 0.000 1.023 229 K CB 0.706 33.206 32.500 -0.000 0.000 0.840 229 K HN 0.712 nan 8.250 nan 0.000 0.519 230 T N -0.693 113.867 114.554 0.010 0.000 2.927 230 T HA 0.496 4.846 4.350 0.000 0.000 0.281 230 T C 0.099 174.814 174.700 0.025 0.000 0.998 230 T CA -0.942 61.162 62.100 0.006 0.000 1.019 230 T CB 1.693 70.553 68.868 -0.014 0.000 1.061 230 T HN -0.065 nan 8.240 nan 0.000 0.518 231 V N -1.238 118.689 119.914 0.021 0.000 2.715 231 V HA 0.826 4.946 4.120 0.000 0.000 0.310 231 V C -2.666 173.441 176.094 0.022 0.000 1.054 231 V CA -2.533 59.797 62.300 0.049 0.000 0.928 231 V CB 1.180 33.036 31.823 0.055 0.000 1.007 231 V HN 0.943 nan 8.190 nan 0.000 0.437 232 P HA 0.322 nan 4.420 nan 0.000 0.274 232 P C -1.189 176.202 177.300 0.150 0.000 1.246 232 P CA -0.194 62.978 63.100 0.120 0.000 0.795 232 P CB 0.723 32.504 31.700 0.136 0.000 1.006 233 N N 1.151 119.993 118.700 0.237 0.000 2.519 233 N HA 0.366 5.106 4.740 0.000 0.000 0.286 233 N C -1.620 174.127 175.510 0.394 0.000 1.079 233 N CA -0.431 52.794 53.050 0.292 0.000 0.878 233 N CB 0.357 39.013 38.487 0.282 0.000 1.375 233 N HN 0.137 nan 8.380 nan 0.000 0.514 234 I N 3.541 124.248 120.570 0.229 0.000 2.404 234 I HA 0.484 4.654 4.170 0.000 0.000 0.293 234 I C -0.656 175.504 176.117 0.072 0.000 0.992 234 I CA -0.337 61.080 61.300 0.195 0.000 1.149 234 I CB 1.042 39.130 38.000 0.148 0.000 1.315 234 I HN 0.321 nan 8.210 nan 0.000 0.446 235 F N 5.003 125.050 119.950 0.162 0.000 2.495 235 F HA 0.681 5.207 4.527 -0.002 0.000 0.327 235 F C -0.280 175.545 175.800 0.043 0.000 1.103 235 F CA -0.876 57.210 58.000 0.143 0.000 0.949 235 F CB 1.911 41.011 39.000 0.167 0.000 1.142 235 F HN -0.012 nan 8.300 nan 0.000 0.457 236 V N 3.553 123.592 119.914 0.208 0.000 2.444 236 V HA 0.296 4.416 4.120 0.000 0.000 0.294 236 V C -0.220 175.974 176.094 0.167 0.000 1.022 236 V CA -1.229 61.152 62.300 0.135 0.000 0.850 236 V CB 1.391 33.292 31.823 0.130 0.000 0.992 236 V HN 0.839 nan 8.190 nan 0.000 0.426 237 N N 4.213 123.011 118.700 0.164 0.000 2.714 237 N HA -0.208 4.532 4.740 0.000 0.000 0.252 237 N C 0.739 176.362 175.510 0.189 0.000 1.014 237 N CA 1.309 54.480 53.050 0.202 0.000 0.735 237 N CB -0.649 37.945 38.487 0.179 0.000 0.924 237 N HN 1.016 nan 8.380 nan 0.000 0.540 238 K N -4.284 116.249 120.400 0.222 0.000 3.553 238 K HA -0.217 4.103 4.320 0.000 0.000 0.303 238 K C -0.298 176.508 176.600 0.344 0.000 1.327 238 K CA 1.259 57.687 56.287 0.236 0.000 0.983 238 K CB -1.320 31.264 32.500 0.141 0.000 1.275 238 K HN 0.169 nan 8.250 nan 0.000 0.453 239 V N 2.023 122.124 119.914 0.311 0.000 2.427 239 V HA 0.124 4.244 4.120 0.000 0.000 0.286 239 V C 0.505 176.700 176.094 0.167 0.000 1.034 239 V CA -0.667 61.772 62.300 0.231 0.000 0.893 239 V CB 1.336 33.231 31.823 0.121 0.000 0.982 239 V HN 0.195 nan 8.190 nan 0.000 0.452 240 H N 3.907 122.901 119.070 -0.126 0.000 2.955 240 H HA 0.172 4.728 4.556 0.001 0.000 0.290 240 H C 0.324 175.457 175.328 -0.326 0.000 1.047 240 H CA -0.241 55.394 56.048 -0.687 0.000 1.484 240 H CB 1.511 30.923 29.762 -0.583 0.000 1.501 240 H HN 0.500 nan 8.280 nan 0.000 0.521 241 V N 4.786 124.377 119.914 -0.539 0.000 2.575 241 V HA 0.151 4.271 4.120 0.000 0.000 0.242 241 V C 1.497 177.265 176.094 -0.544 0.000 1.045 241 V CA 1.258 63.335 62.300 -0.372 0.000 1.065 241 V CB -0.093 31.649 31.823 -0.134 0.000 0.717 241 V HN 1.156 nan 8.190 nan 0.000 0.467 242 G N -0.931 107.449 108.800 -0.699 0.000 2.301 242 G HA2 0.176 4.136 3.960 0.000 0.000 0.194 242 G HA3 0.176 4.136 3.960 0.000 0.000 0.194 242 G C 0.166 175.004 174.900 -0.103 0.000 1.266 242 G CA -0.239 44.563 45.100 -0.497 0.000 1.210 242 G HN 0.744 nan 8.290 nan 0.000 0.524 243 G N -1.517 107.265 108.800 -0.030 0.000 2.509 243 G HA2 0.462 4.422 3.960 0.000 0.000 0.269 243 G HA3 0.462 4.422 3.960 0.000 0.000 0.269 243 G C 1.478 176.425 174.900 0.079 0.000 1.416 243 G CA 1.167 46.289 45.100 0.037 0.000 1.052 243 G HN 1.678 nan 8.290 nan 0.000 0.542 244 C N -0.846 118.530 119.300 0.127 0.000 2.462 244 C HA -0.035 4.425 4.460 0.000 0.000 0.278 244 C C 2.510 177.674 174.990 0.291 0.000 1.253 244 C CA 1.789 60.958 59.018 0.251 0.000 1.713 244 C CB -1.125 26.817 27.740 0.337 0.000 2.049 244 C HN 0.652 nan 8.230 nan 0.000 0.477 245 D N -0.044 120.465 120.400 0.181 0.000 2.123 245 D HA -0.159 4.481 4.640 0.000 0.000 0.196 245 D C 2.296 178.681 176.300 0.142 0.000 0.992 245 D CA 1.501 55.592 54.000 0.152 0.000 0.833 245 D CB -0.617 40.230 40.800 0.078 0.000 0.954 245 D HN 0.682 nan 8.370 nan 0.000 0.455 246 Q N -0.250 119.597 119.800 0.078 0.000 2.172 246 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 246 Q C 2.092 178.107 176.000 0.025 0.000 0.964 246 Q CA 1.147 56.966 55.803 0.027 0.000 0.855 246 Q CB 0.052 28.767 28.738 -0.039 0.000 0.918 246 Q HN 0.203 nan 8.270 nan 0.000 0.444 247 T N 0.265 114.841 114.554 0.036 0.000 2.777 247 T HA -0.097 4.253 4.350 0.000 0.000 0.266 247 T C 1.269 175.905 174.700 -0.107 0.000 1.040 247 T CA 1.012 63.087 62.100 -0.042 0.000 1.141 247 T CB -0.248 68.584 68.868 -0.061 0.000 0.868 247 T HN 0.176 nan 8.240 nan 0.000 0.444 248 F N 1.621 121.570 119.950 -0.001 0.000 2.186 248 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 248 F C 2.723 178.567 175.800 0.073 0.000 1.090 248 F CA 0.986 59.008 58.000 0.037 0.000 1.307 248 F CB -0.479 38.534 39.000 0.023 0.000 1.019 248 F HN 0.138 nan 8.300 nan 0.000 0.489 249 Q N 0.032 119.948 119.800 0.193 0.000 2.077 249 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 249 Q C 2.517 178.550 176.000 0.056 0.000 0.989 249 Q CA 1.781 57.645 55.803 0.100 0.000 0.853 249 Q CB -0.570 28.206 28.738 0.063 0.000 0.907 249 Q HN 0.449 nan 8.270 nan 0.000 0.418 250 A N 0.039 122.880 122.820 0.036 0.000 1.940 250 A HA -0.236 4.084 4.320 0.000 0.000 0.219 250 A C 1.901 179.503 177.584 0.030 0.000 1.176 250 A CA 1.484 53.530 52.037 0.015 0.000 0.631 250 A CB -0.809 18.190 19.000 -0.001 0.000 0.814 250 A HN 0.525 nan 8.150 nan 0.000 0.446 251 Y N 0.226 120.455 120.300 -0.118 0.000 2.163 251 Y HA -0.219 4.330 4.550 -0.000 0.000 0.288 251 Y C 2.569 178.431 175.900 -0.062 0.000 1.136 251 Y CA 2.180 60.196 58.100 -0.140 0.000 1.147 251 Y CB -0.636 37.672 38.460 -0.254 0.000 0.987 251 Y HN 0.503 nan 8.280 nan 0.000 0.509 252 Q N -0.249 119.512 119.800 -0.066 0.000 2.084 252 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 252 Q C 2.281 178.201 176.000 -0.132 0.000 0.978 252 Q CA 2.350 58.075 55.803 -0.131 0.000 0.844 252 Q CB -0.322 28.419 28.738 0.004 0.000 0.898 252 Q HN 0.567 nan 8.270 nan 0.000 0.426 253 S N -1.768 113.888 115.700 -0.073 0.000 2.522 253 S HA 0.119 4.589 4.470 0.000 0.000 0.227 253 S C 1.421 175.979 174.600 -0.070 0.000 0.986 253 S CA 0.823 58.989 58.200 -0.057 0.000 0.929 253 S CB 0.275 63.460 63.200 -0.026 0.000 0.769 253 S HN 0.726 nan 8.310 nan 0.000 0.529 254 G N 0.991 109.733 108.800 -0.097 0.000 2.195 254 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 254 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 254 G C 0.568 175.449 174.900 -0.031 0.000 0.984 254 G CA 0.326 45.380 45.100 -0.076 0.000 0.633 254 G HN 0.552 nan 8.290 nan 0.000 0.525 255 L N -0.167 121.045 121.223 -0.019 0.000 2.017 255 L HA 0.088 4.428 4.340 0.000 0.000 0.208 255 L C 2.705 179.588 176.870 0.022 0.000 1.073 255 L CA 2.386 57.227 54.840 0.002 0.000 0.745 255 L CB -0.252 41.806 42.059 -0.000 0.000 0.894 255 L HN 0.372 nan 8.230 nan 0.000 0.432 256 L N -0.096 121.146 121.223 0.031 0.000 2.012 256 L HA -0.286 4.054 4.340 0.000 0.000 0.210 256 L C 2.489 179.408 176.870 0.081 0.000 1.073 256 L CA 1.907 56.784 54.840 0.061 0.000 0.748 256 L CB -0.506 41.585 42.059 0.054 0.000 0.891 256 L HN 0.340 nan 8.230 nan 0.000 0.431 257 Q N -0.889 118.949 119.800 0.065 0.000 2.119 257 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 257 Q C 2.243 178.274 176.000 0.053 0.000 0.972 257 Q CA 1.651 57.493 55.803 0.064 0.000 0.847 257 Q CB -0.248 28.513 28.738 0.038 0.000 0.903 257 Q HN 0.277 nan 8.270 nan 0.000 0.433 258 K N 0.723 121.145 120.400 0.036 0.000 2.057 258 K HA -0.045 4.275 4.320 0.000 0.000 0.206 258 K C 1.697 178.327 176.600 0.049 0.000 1.050 258 K CA 0.989 57.297 56.287 0.034 0.000 0.935 258 K CB -0.324 32.188 32.500 0.021 0.000 0.715 258 K HN 0.162 nan 8.250 nan 0.000 0.439 259 L N 0.212 121.470 121.223 0.058 0.000 2.046 259 L HA -0.172 4.168 4.340 0.000 0.000 0.208 259 L C 2.108 179.034 176.870 0.093 0.000 1.077 259 L CA 1.145 56.029 54.840 0.074 0.000 0.747 259 L CB -0.275 41.833 42.059 0.082 0.000 0.896 259 L HN 0.221 nan 8.230 nan 0.000 0.432 260 L N -1.012 120.273 121.223 0.103 0.000 2.275 260 L HA -0.197 4.143 4.340 0.000 0.000 0.215 260 L C 2.425 179.353 176.870 0.097 0.000 1.119 260 L CA 0.798 55.705 54.840 0.112 0.000 0.790 260 L CB -0.340 41.797 42.059 0.129 0.000 0.919 260 L HN 0.355 nan 8.230 nan 0.000 0.443 261 Q N 0.126 119.972 119.800 0.078 0.000 2.424 261 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 261 Q C 0.885 176.922 176.000 0.062 0.000 0.933 261 Q CA 0.531 56.374 55.803 0.066 0.000 0.929 261 Q CB -0.069 28.698 28.738 0.049 0.000 1.037 261 Q HN 0.608 nan 8.270 nan 0.000 0.511 262 E N 1.977 122.216 120.200 0.065 0.000 2.414 262 E HA 0.013 4.363 4.350 0.000 0.000 0.263 262 E C -0.626 176.002 176.600 0.046 0.000 1.000 262 E CA -0.166 56.263 56.400 0.049 0.000 0.914 262 E CB 0.016 29.745 29.700 0.049 0.000 0.948 262 E HN 0.138 nan 8.360 nan 0.000 0.444 263 D N 0.977 121.385 120.400 0.015 0.000 2.425 263 D HA 0.345 4.985 4.640 0.000 0.000 0.247 263 D C -0.638 175.615 176.300 -0.079 0.000 1.147 263 D CA 0.043 54.032 54.000 -0.019 0.000 0.879 263 D CB 0.470 41.254 40.800 -0.026 0.000 1.179 263 D HN 0.325 nan 8.370 nan 0.000 0.456 264 L N 2.779 123.879 121.223 -0.206 0.000 2.479 264 L HA 0.743 5.083 4.340 0.000 0.000 0.255 264 L C -1.442 174.986 176.870 -0.738 0.000 1.026 264 L CA -1.006 53.593 54.840 -0.402 0.000 0.842 264 L CB 1.790 43.644 42.059 -0.342 0.000 1.444 264 L HN 0.491 nan 8.230 nan 0.000 0.409 265 A N 2.049 124.522 122.820 -0.579 0.000 2.260 265 A HA 0.677 4.997 4.320 0.000 0.000 0.314 265 A C -1.844 175.472 177.584 -0.447 0.000 1.257 265 A CA -0.146 51.615 52.037 -0.460 0.000 0.871 265 A CB 0.013 18.895 19.000 -0.196 0.000 1.166 265 A HN 0.482 nan 8.150 nan 0.000 0.522 266 Y N 2.827 123.120 120.300 -0.012 0.000 2.388 266 Y HA 0.293 4.842 4.550 -0.000 0.000 0.328 266 Y C 0.252 176.141 175.900 -0.019 0.000 0.963 266 Y CA -1.661 56.428 58.100 -0.018 0.000 1.240 266 Y CB 0.886 39.334 38.460 -0.021 0.000 1.118 266 Y HN 0.759 nan 8.280 nan 0.000 0.484 267 D N 1.619 122.079 120.400 0.099 0.000 2.398 267 D HA 0.716 5.356 4.640 0.000 0.000 0.247 267 D C 0.074 176.403 176.300 0.048 0.000 1.227 267 D CA -0.361 53.670 54.000 0.052 0.000 0.980 267 D CB 1.772 42.584 40.800 0.020 0.000 1.106 267 D HN 0.638 nan 8.370 nan 0.000 0.493 268 A N 0.000 122.836 122.820 0.026 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.046 52.037 0.016 0.000 0.836 268 A CB 0.000 19.008 19.000 0.014 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486