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 1lcj_1_A DATA FIRST_RESID 123 DATA SEQUENCE EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS FSLSVRDFDQ DATA SEQUENCE NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA SDGLCTRLSR DATA SEQUENCE PCQT 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.501 176.600 -0.165 0.000 1.382 123 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 123 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 124 P HA 0.263 nan 4.420 nan 0.000 0.254 124 P C -0.884 176.255 177.300 -0.268 0.000 1.186 124 P CA 0.103 63.097 63.100 -0.177 0.000 0.868 124 P CB 0.200 31.816 31.700 -0.140 0.000 0.856 125 E N 4.937 124.890 120.200 -0.413 0.000 2.344 125 E HA 0.002 4.352 4.350 0.000 0.000 0.270 125 E C -1.312 174.875 176.600 -0.688 0.000 1.021 125 E CA -1.256 54.730 56.400 -0.690 0.000 0.887 125 E CB 0.737 29.644 29.700 -1.321 0.000 0.997 125 E HN 0.372 nan 8.360 nan 0.000 0.429 126 P HA -0.108 nan 4.420 nan 0.000 0.226 126 P C 0.871 178.106 177.300 -0.109 0.000 1.153 126 P CA 1.067 64.002 63.100 -0.275 0.000 0.777 126 P CB 0.010 31.646 31.700 -0.106 0.000 0.794 127 W N -2.490 118.853 121.300 0.070 0.000 3.278 127 W HA 0.308 4.968 4.660 0.001 0.000 0.308 127 W C -0.253 176.493 176.519 0.378 0.000 1.253 127 W CA -0.654 56.776 57.345 0.142 0.000 1.759 127 W CB -0.868 28.561 29.460 -0.050 0.000 1.093 127 W HN -0.212 nan 8.180 nan 0.000 0.648 128 F N 2.399 122.349 119.950 -0.001 0.000 2.350 128 F HA 0.385 4.913 4.527 0.000 0.000 0.365 128 F C -1.209 174.551 175.800 -0.067 0.000 1.122 128 F CA -2.037 56.007 58.000 0.073 0.000 1.139 128 F CB 0.139 38.979 39.000 -0.266 0.000 1.220 128 F HN -0.280 nan 8.300 nan 0.000 0.499 129 F N 6.333 126.086 119.950 -0.329 0.000 2.449 129 F HA 0.256 4.784 4.527 0.000 0.000 0.329 129 F C 1.097 176.639 175.800 -0.430 0.000 1.245 129 F CA -0.912 56.903 58.000 -0.308 0.000 1.193 129 F CB 0.754 39.684 39.000 -0.115 0.000 1.425 129 F HN 0.499 nan 8.300 nan 0.000 0.544 130 K N -0.496 119.510 120.400 -0.656 0.000 2.209 130 K HA -0.109 4.211 4.320 0.000 0.000 0.204 130 K C 0.588 177.118 176.600 -0.116 0.000 1.048 130 K CA 1.706 57.696 56.287 -0.495 0.000 0.940 130 K CB 0.079 32.243 32.500 -0.559 0.000 0.729 130 K HN 0.193 nan 8.250 nan 0.000 0.451 131 N N 0.445 119.103 118.700 -0.070 0.000 2.236 131 N HA 0.062 4.802 4.740 0.000 0.000 0.196 131 N C -0.658 174.857 175.510 0.009 0.000 1.114 131 N CA -0.181 52.861 53.050 -0.014 0.000 0.859 131 N CB 0.254 38.736 38.487 -0.009 0.000 0.982 131 N HN 0.118 nan 8.380 nan 0.000 0.493 132 L N 2.076 123.315 121.223 0.028 0.000 2.410 132 L HA 0.078 4.418 4.340 0.000 0.000 0.273 132 L C 0.907 177.787 176.870 0.016 0.000 1.144 132 L CA -0.076 54.784 54.840 0.034 0.000 0.863 132 L CB 0.439 42.529 42.059 0.051 0.000 1.140 132 L HN 0.106 nan 8.230 nan 0.000 0.463 133 S N 4.684 120.386 115.700 0.004 0.000 2.608 133 S HA 0.222 4.692 4.470 0.000 0.000 0.261 133 S C 1.298 175.890 174.600 -0.014 0.000 1.314 133 S CA -0.076 58.119 58.200 -0.009 0.000 0.992 133 S CB 0.631 63.822 63.200 -0.015 0.000 0.935 133 S HN 0.752 nan 8.310 nan 0.000 0.564 134 R N 1.500 121.972 120.500 -0.047 0.000 2.083 134 R HA -0.183 4.157 4.340 0.000 0.000 0.237 134 R C 2.232 178.510 176.300 -0.036 0.000 1.137 134 R CA 2.050 58.096 56.100 -0.091 0.000 0.951 134 R CB -0.526 29.643 30.300 -0.219 0.000 0.851 134 R HN 0.903 nan 8.270 nan 0.000 0.434 135 K N -0.605 119.774 120.400 -0.035 0.000 2.155 135 K HA -0.083 4.237 4.320 0.000 0.000 0.203 135 K C 1.248 177.848 176.600 0.000 0.000 1.052 135 K CA 1.716 57.994 56.287 -0.014 0.000 0.948 135 K CB 0.039 32.528 32.500 -0.019 0.000 0.728 135 K HN 0.127 nan 8.250 nan 0.000 0.448 136 D N 1.352 121.749 120.400 -0.004 0.000 2.162 136 D HA -0.010 4.630 4.640 0.000 0.000 0.203 136 D C 2.045 178.333 176.300 -0.020 0.000 0.967 136 D CA 1.275 55.270 54.000 -0.008 0.000 0.840 136 D CB -0.086 40.711 40.800 -0.005 0.000 0.972 136 D HN 0.387 nan 8.370 nan 0.000 0.482 137 A N 1.288 124.102 122.820 -0.009 0.000 1.940 137 A HA -0.231 4.089 4.320 0.000 0.000 0.219 137 A C 2.062 179.647 177.584 0.002 0.000 1.176 137 A CA 1.449 53.473 52.037 -0.022 0.000 0.631 137 A CB -0.446 18.586 19.000 0.053 0.000 0.814 137 A HN 0.197 nan 8.150 nan 0.000 0.446 138 E N -0.820 119.412 120.200 0.053 0.000 2.047 138 E HA -0.166 4.184 4.350 0.000 0.000 0.191 138 E C 2.353 178.959 176.600 0.010 0.000 0.987 138 E CA 1.084 57.516 56.400 0.052 0.000 0.799 138 E CB -0.111 29.642 29.700 0.087 0.000 0.752 138 E HN 0.532 nan 8.360 nan 0.000 0.449 139 R N 0.456 120.957 120.500 0.001 0.000 2.092 139 R HA -0.138 4.202 4.340 0.000 0.000 0.231 139 R C 2.312 178.599 176.300 -0.022 0.000 1.119 139 R CA 1.042 57.138 56.100 -0.007 0.000 0.970 139 R CB -0.122 30.175 30.300 -0.005 0.000 0.864 139 R HN 0.005 nan 8.270 nan 0.000 0.440 140 Q N 0.473 120.246 119.800 -0.045 0.000 2.046 140 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 140 Q C 1.825 177.776 176.000 -0.081 0.000 0.975 140 Q CA 1.518 57.274 55.803 -0.078 0.000 0.836 140 Q CB -0.073 28.573 28.738 -0.154 0.000 0.896 140 Q HN 0.317 nan 8.270 nan 0.000 0.428 141 L N -0.670 120.506 121.223 -0.078 0.000 2.291 141 L HA -0.038 4.302 4.340 0.000 0.000 0.214 141 L C 1.486 178.345 176.870 -0.019 0.000 1.120 141 L CA 0.471 55.277 54.840 -0.058 0.000 0.799 141 L CB -0.057 41.971 42.059 -0.052 0.000 0.925 141 L HN 0.178 nan 8.230 nan 0.000 0.446 142 L N -0.409 120.808 121.223 -0.011 0.000 2.628 142 L HA 0.248 4.588 4.340 0.000 0.000 0.229 142 L C 1.179 178.051 176.870 0.003 0.000 1.137 142 L CA -0.611 54.233 54.840 0.006 0.000 0.909 142 L CB -0.170 41.897 42.059 0.012 0.000 1.137 142 L HN 0.085 nan 8.230 nan 0.000 0.470 143 A N 0.593 123.409 122.820 -0.007 0.000 2.425 143 A HA 0.366 4.686 4.320 0.000 0.000 0.242 143 A C -2.115 175.466 177.584 -0.004 0.000 1.077 143 A CA -0.992 51.042 52.037 -0.006 0.000 0.781 143 A CB -0.413 18.581 19.000 -0.010 0.000 1.020 143 A HN -0.030 nan 8.150 nan 0.000 0.494 144 P HA 0.228 nan 4.420 nan 0.000 0.264 144 P C 1.040 178.336 177.300 -0.006 0.000 1.179 144 P CA 1.922 65.020 63.100 -0.003 0.000 0.763 144 P CB 0.506 32.205 31.700 -0.001 0.000 0.806 145 G N 1.464 110.259 108.800 -0.009 0.000 2.259 145 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 145 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 145 G C 0.168 175.061 174.900 -0.012 0.000 1.001 145 G CA -0.470 44.625 45.100 -0.009 0.000 0.627 145 G HN 0.573 nan 8.290 nan 0.000 0.501 146 N N 1.170 119.862 118.700 -0.013 0.000 2.456 146 N HA 0.667 5.407 4.740 0.000 0.000 0.296 146 N C 0.429 175.927 175.510 -0.020 0.000 1.102 146 N CA 0.702 53.745 53.050 -0.011 0.000 0.924 146 N CB 1.906 40.388 38.487 -0.010 0.000 1.186 146 N HN 0.688 nan 8.380 nan 0.000 0.492 147 T N -2.724 111.817 114.554 -0.021 0.000 2.572 147 T HA 0.284 4.635 4.350 0.000 0.000 0.274 147 T C -0.331 174.383 174.700 0.025 0.000 0.949 147 T CA -0.664 61.387 62.100 -0.081 0.000 1.126 147 T CB 0.083 68.819 68.868 -0.220 0.000 1.478 147 T HN 0.490 nan 8.240 nan 0.000 0.492 148 H N 0.191 119.288 119.070 0.044 0.000 3.070 148 H HA 0.393 4.949 4.556 0.000 0.000 0.313 148 H C 1.654 177.017 175.328 0.059 0.000 0.997 148 H CA 0.679 56.761 56.048 0.057 0.000 1.438 148 H CB 0.103 29.891 29.762 0.043 0.000 1.455 148 H HN 1.189 nan 8.280 nan 0.000 0.575 149 G N 2.446 111.362 108.800 0.193 0.000 2.213 149 G HA2 -0.337 3.623 3.960 0.000 0.000 0.236 149 G HA3 -0.337 3.623 3.960 0.000 0.000 0.236 149 G C 0.391 175.431 174.900 0.232 0.000 0.991 149 G CA -0.004 45.189 45.100 0.155 0.000 0.629 149 G HN 0.596 nan 8.290 nan 0.000 0.517 150 S N 1.109 116.920 115.700 0.184 0.000 2.546 150 S HA 0.533 5.003 4.470 0.000 0.000 0.290 150 S C -0.058 174.663 174.600 0.202 0.000 1.290 150 S CA 0.815 59.108 58.200 0.156 0.000 1.069 150 S CB 0.053 63.285 63.200 0.053 0.000 0.846 150 S HN 1.291 nan 8.310 nan 0.000 0.495 151 F N 1.517 121.473 119.950 0.011 0.000 2.664 151 F HA 0.877 5.404 4.527 0.000 0.000 0.317 151 F C -1.418 174.404 175.800 0.037 0.000 1.108 151 F CA -1.798 56.199 58.000 -0.005 0.000 0.957 151 F CB 0.938 39.917 39.000 -0.034 0.000 1.365 151 F HN 0.390 nan 8.300 nan 0.000 0.475 152 L N 0.215 121.496 121.223 0.096 0.000 2.506 152 L HA 0.750 5.090 4.340 0.000 0.000 0.257 152 L C -1.783 175.277 176.870 0.317 0.000 0.964 152 L CA -0.970 53.943 54.840 0.121 0.000 0.836 152 L CB 2.005 43.942 42.059 -0.204 0.000 1.384 152 L HN 0.744 nan 8.230 nan 0.000 0.410 153 I N 2.502 123.355 120.570 0.472 0.000 2.377 153 I HA 0.653 4.823 4.170 0.000 0.000 0.293 153 I C -0.034 176.320 176.117 0.396 0.000 0.987 153 I CA -0.519 61.044 61.300 0.438 0.000 1.185 153 I CB 1.368 39.659 38.000 0.486 0.000 1.341 153 I HN 0.844 nan 8.210 nan 0.000 0.455 154 R N 4.212 124.905 120.500 0.322 0.000 2.930 154 R HA 0.614 4.955 4.340 0.000 0.000 0.257 154 R C -0.950 175.554 176.300 0.341 0.000 1.107 154 R CA -1.006 55.227 56.100 0.222 0.000 0.999 154 R CB 1.244 31.622 30.300 0.131 0.000 1.209 154 R HN 0.397 nan 8.270 nan 0.000 0.486 155 E N 0.922 121.242 120.200 0.200 0.000 2.383 155 E HA 0.053 4.403 4.350 0.000 0.000 0.264 155 E C -0.484 176.106 176.600 -0.016 0.000 1.050 155 E CA -0.234 56.187 56.400 0.034 0.000 0.896 155 E CB 1.263 30.948 29.700 -0.026 0.000 0.982 155 E HN 0.428 nan 8.360 nan 0.000 0.424 156 S N 1.525 117.166 115.700 -0.098 0.000 2.549 156 S HA -0.030 4.440 4.470 0.000 0.000 0.283 156 S C 0.844 175.413 174.600 -0.051 0.000 1.320 156 S CA -0.131 58.037 58.200 -0.053 0.000 1.058 156 S CB 0.562 63.721 63.200 -0.068 0.000 0.882 156 S HN 0.458 nan 8.310 nan 0.000 0.498 157 E N 2.378 122.553 120.200 -0.040 0.000 2.030 157 E HA -0.066 4.284 4.350 0.000 0.000 0.189 157 E C 2.244 178.819 176.600 -0.041 0.000 0.974 157 E CA 1.232 57.608 56.400 -0.041 0.000 0.807 157 E CB -0.258 29.413 29.700 -0.048 0.000 0.771 157 E HN 0.862 nan 8.360 nan 0.000 0.451 158 S N 0.338 116.011 115.700 -0.044 0.000 2.383 158 S HA -0.047 4.423 4.470 0.000 0.000 0.227 158 S C 1.246 175.827 174.600 -0.032 0.000 1.026 158 S CA 0.761 58.939 58.200 -0.037 0.000 0.981 158 S CB -0.110 63.066 63.200 -0.040 0.000 0.818 158 S HN -0.034 nan 8.310 nan 0.000 0.472 159 T N 2.746 117.279 114.554 -0.035 0.000 2.874 159 T HA 0.696 5.046 4.350 0.000 0.000 0.321 159 T C -0.188 174.483 174.700 -0.050 0.000 1.075 159 T CA -0.416 61.664 62.100 -0.033 0.000 0.966 159 T CB 1.122 69.975 68.868 -0.025 0.000 1.001 159 T HN 0.489 nan 8.240 nan 0.000 0.476 160 A N 2.110 124.904 122.820 -0.044 0.000 2.488 160 A HA 0.580 4.900 4.320 0.000 0.000 0.249 160 A C 1.524 179.071 177.584 -0.063 0.000 1.083 160 A CA 0.519 52.524 52.037 -0.055 0.000 0.768 160 A CB -0.503 18.477 19.000 -0.034 0.000 1.017 160 A HN 1.414 nan 8.150 nan 0.000 0.496 161 G N 1.626 110.363 108.800 -0.105 0.000 2.238 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 161 G C 0.516 175.309 174.900 -0.178 0.000 0.996 161 G CA 0.313 45.352 45.100 -0.102 0.000 0.632 161 G HN 1.143 nan 8.290 nan 0.000 0.503 162 S N -0.408 115.157 115.700 -0.225 0.000 2.767 162 S HA 0.905 5.376 4.470 0.000 0.000 0.300 162 S C -0.614 173.660 174.600 -0.544 0.000 1.123 162 S CA -0.462 57.605 58.200 -0.221 0.000 0.992 162 S CB 1.191 64.357 63.200 -0.057 0.000 1.138 162 S HN 0.301 nan 8.310 nan 0.000 0.550 163 F N 0.437 120.468 119.950 0.134 0.000 2.598 163 F HA 0.608 5.135 4.527 0.000 0.000 0.327 163 F C 0.362 176.225 175.800 0.105 0.000 1.057 163 F CA -0.652 57.429 58.000 0.134 0.000 0.957 163 F CB 1.831 40.921 39.000 0.151 0.000 1.278 163 F HN 0.316 nan 8.300 nan 0.000 0.484 164 S N 1.704 117.568 115.700 0.273 0.000 2.532 164 S HA 0.568 5.038 4.470 0.000 0.000 0.299 164 S C -1.433 173.312 174.600 0.240 0.000 1.105 164 S CA -0.542 57.786 58.200 0.213 0.000 1.018 164 S CB 1.752 65.047 63.200 0.159 0.000 1.021 164 S HN 0.531 nan 8.310 nan 0.000 0.483 165 L N 3.314 124.667 121.223 0.217 0.000 2.264 165 L HA 0.615 4.955 4.340 0.000 0.000 0.289 165 L C -0.506 176.479 176.870 0.191 0.000 1.044 165 L CA 0.349 55.298 54.840 0.183 0.000 0.807 165 L CB 1.020 43.121 42.059 0.070 0.000 1.192 165 L HN 0.528 nan 8.230 nan 0.000 0.425 166 S N 4.295 120.087 115.700 0.153 0.000 2.437 166 S HA 0.690 5.160 4.470 0.000 0.000 0.305 166 S C -0.908 173.704 174.600 0.020 0.000 1.109 166 S CA -0.532 57.671 58.200 0.005 0.000 1.099 166 S CB 1.637 64.860 63.200 0.039 0.000 1.004 166 S HN 0.574 nan 8.310 nan 0.000 0.475 167 V N 4.379 124.267 119.914 -0.043 0.000 2.686 167 V HA 0.563 4.683 4.120 0.000 0.000 0.306 167 V C -0.480 175.618 176.094 0.005 0.000 1.065 167 V CA -1.101 61.226 62.300 0.046 0.000 0.894 167 V CB 1.871 33.733 31.823 0.064 0.000 1.004 167 V HN 0.879 nan 8.190 nan 0.000 0.424 168 R N 4.112 124.642 120.500 0.051 0.000 2.389 168 R HA 0.505 4.845 4.340 0.000 0.000 0.295 168 R C -0.863 175.500 176.300 0.105 0.000 1.075 168 R CA 0.143 56.282 56.100 0.065 0.000 1.005 168 R CB 0.784 31.134 30.300 0.084 0.000 0.987 168 R HN 0.868 nan 8.270 nan 0.000 0.452 169 D N 2.597 123.050 120.400 0.088 0.000 2.570 169 D HA 0.234 4.874 4.640 0.000 0.000 0.244 169 D C -1.860 174.469 176.300 0.049 0.000 1.178 169 D CA -0.622 53.418 54.000 0.066 0.000 0.881 169 D CB 0.976 41.793 40.800 0.028 0.000 1.453 169 D HN 0.348 nan 8.370 nan 0.000 0.447 170 F N 1.977 121.783 119.950 -0.240 0.000 2.388 170 F HA 0.349 4.876 4.527 0.000 0.000 0.358 170 F C -0.568 175.143 175.800 -0.149 0.000 1.122 170 F CA -0.700 57.127 58.000 -0.289 0.000 1.056 170 F CB 0.961 39.559 39.000 -0.671 0.000 1.155 170 F HN 0.059 nan 8.300 nan 0.000 0.461 171 D N 5.406 125.411 120.400 -0.658 0.000 2.232 171 D HA 0.118 4.759 4.640 0.000 0.000 0.242 171 D C 0.789 176.594 176.300 -0.825 0.000 1.093 171 D CA 0.038 53.717 54.000 -0.535 0.000 0.845 171 D CB 1.811 42.427 40.800 -0.308 0.000 1.124 171 D HN 0.816 nan 8.370 nan 0.000 0.467 172 Q N 2.344 121.842 119.800 -0.504 0.000 2.082 172 Q HA -0.265 4.075 4.340 0.000 0.000 0.211 172 Q C 1.231 177.069 176.000 -0.271 0.000 1.002 172 Q CA 2.261 57.866 55.803 -0.330 0.000 0.868 172 Q CB 0.093 28.766 28.738 -0.108 0.000 0.931 172 Q HN 0.561 nan 8.270 nan 0.000 0.414 173 N N -1.556 117.021 118.700 -0.206 0.000 2.254 173 N HA -0.053 4.687 4.740 0.000 0.000 0.190 173 N C 0.816 176.242 175.510 -0.140 0.000 1.107 173 N CA 0.488 53.456 53.050 -0.136 0.000 0.869 173 N CB 0.211 38.650 38.487 -0.080 0.000 0.983 173 N HN 0.255 nan 8.380 nan 0.000 0.487 174 Q N -0.564 119.118 119.800 -0.197 0.000 2.280 174 Q HA 0.328 4.668 4.340 0.000 0.000 0.228 174 Q C 0.415 176.332 176.000 -0.139 0.000 0.857 174 Q CA 0.212 55.930 55.803 -0.141 0.000 0.939 174 Q CB 1.029 29.697 28.738 -0.116 0.000 1.114 174 Q HN 0.423 nan 8.270 nan 0.000 0.514 175 G N 1.718 110.373 108.800 -0.242 0.000 2.503 175 G HA2 -0.205 3.756 3.960 0.000 0.000 0.235 175 G HA3 -0.205 3.756 3.960 0.000 0.000 0.235 175 G C -0.820 174.038 174.900 -0.070 0.000 1.179 175 G CA -0.703 44.325 45.100 -0.121 0.000 0.944 175 G HN 0.149 nan 8.290 nan 0.000 0.580 176 E N 1.020 121.256 120.200 0.060 0.000 2.290 176 E HA 0.470 4.821 4.350 0.000 0.000 0.277 176 E C 0.559 177.176 176.600 0.028 0.000 1.035 176 E CA 0.367 56.826 56.400 0.097 0.000 0.873 176 E CB 1.322 31.099 29.700 0.128 0.000 1.029 176 E HN 1.514 nan 8.360 nan 0.000 0.419 177 V N -0.406 119.517 119.914 0.016 0.000 2.925 177 V HA 0.578 4.699 4.120 0.000 0.000 0.311 177 V C -0.264 175.822 176.094 -0.012 0.000 1.104 177 V CA -1.110 61.184 62.300 -0.010 0.000 0.954 177 V CB 2.003 33.801 31.823 -0.042 0.000 1.022 177 V HN 0.247 nan 8.190 nan 0.000 0.427 178 V N 3.137 123.031 119.914 -0.032 0.000 2.427 178 V HA 0.575 4.695 4.120 0.000 0.000 0.286 178 V C 0.151 176.129 176.094 -0.193 0.000 1.034 178 V CA -0.494 61.742 62.300 -0.107 0.000 0.893 178 V CB 1.332 33.093 31.823 -0.103 0.000 0.982 178 V HN 0.994 nan 8.190 nan 0.000 0.452 179 K N 3.384 123.620 120.400 -0.272 0.000 2.328 179 K HA 0.650 4.970 4.320 0.000 0.000 0.246 179 K C -1.205 175.130 176.600 -0.442 0.000 0.955 179 K CA -0.914 55.213 56.287 -0.267 0.000 0.817 179 K CB 2.067 34.496 32.500 -0.118 0.000 1.208 179 K HN 0.715 nan 8.250 nan 0.000 0.432 180 H N 1.485 120.474 119.070 -0.136 0.000 2.589 180 H HA 0.286 4.842 4.556 0.000 0.000 0.351 180 H C -1.135 174.047 175.328 -0.244 0.000 1.074 180 H CA -0.534 55.467 56.048 -0.078 0.000 1.203 180 H CB 1.196 30.926 29.762 -0.053 0.000 1.558 180 H HN 0.477 nan 8.280 nan 0.000 0.522 181 Y N 0.850 121.191 120.300 0.069 0.000 2.509 181 Y HA 0.238 4.788 4.550 0.000 0.000 0.341 181 Y C 0.360 176.285 175.900 0.041 0.000 1.038 181 Y CA -0.921 57.193 58.100 0.024 0.000 1.089 181 Y CB 1.650 40.082 38.460 -0.047 0.000 1.241 181 Y HN 0.375 nan 8.280 nan 0.000 0.468 182 K N 2.449 122.952 120.400 0.172 0.000 2.227 182 K HA 0.483 4.803 4.320 0.000 0.000 0.280 182 K C -1.271 175.384 176.600 0.092 0.000 1.041 182 K CA 0.034 56.388 56.287 0.110 0.000 0.905 182 K CB 0.221 32.755 32.500 0.058 0.000 1.068 182 K HN 0.552 nan 8.250 nan 0.000 0.470 183 I N 5.632 126.270 120.570 0.113 0.000 2.312 183 I HA 0.338 4.509 4.170 0.000 0.000 0.290 183 I C 0.219 176.396 176.117 0.099 0.000 1.008 183 I CA -0.700 60.666 61.300 0.109 0.000 1.226 183 I CB 1.238 39.360 38.000 0.202 0.000 1.371 183 I HN 0.440 nan 8.210 nan 0.000 0.468 184 R N 4.314 124.717 120.500 -0.161 0.000 2.720 184 R HA 0.454 4.795 4.340 0.000 0.000 0.272 184 R C -0.816 175.401 176.300 -0.138 0.000 0.991 184 R CA -0.950 55.011 56.100 -0.233 0.000 1.010 184 R CB 1.177 31.173 30.300 -0.507 0.000 1.141 184 R HN 0.478 nan 8.270 nan 0.000 0.494 185 N N 0.903 119.604 118.700 0.002 0.000 2.426 185 N HA 0.203 4.943 4.740 0.000 0.000 0.275 185 N C -1.052 174.513 175.510 0.092 0.000 1.019 185 N CA -0.528 52.514 53.050 -0.013 0.000 0.941 185 N CB 0.770 39.259 38.487 0.003 0.000 1.123 185 N HN 0.147 nan 8.380 nan 0.000 0.486 186 L N 1.343 122.623 121.223 0.096 0.000 2.439 186 L HA 0.261 4.601 4.340 0.000 0.000 0.261 186 L C 0.068 176.932 176.870 -0.009 0.000 1.153 186 L CA -0.197 54.705 54.840 0.104 0.000 0.808 186 L CB 0.539 42.650 42.059 0.086 0.000 1.126 186 L HN 0.543 nan 8.230 nan 0.000 0.460 187 D N 2.478 122.878 120.400 -0.001 0.000 2.390 187 D HA 0.104 4.744 4.640 0.000 0.000 0.249 187 D C 0.823 177.105 176.300 -0.030 0.000 1.144 187 D CA 0.439 54.431 54.000 -0.013 0.000 0.880 187 D CB 0.685 41.485 40.800 0.000 0.000 1.182 187 D HN 0.542 nan 8.370 nan 0.000 0.451 188 N N 1.239 119.921 118.700 -0.031 0.000 2.065 188 N HA -0.242 4.498 4.740 0.000 0.000 0.169 188 N C 0.668 176.118 175.510 -0.100 0.000 0.608 188 N CA 2.222 55.249 53.050 -0.038 0.000 1.363 188 N CB -1.016 37.461 38.487 -0.018 0.000 1.390 188 N HN 0.532 nan 8.380 nan 0.000 0.417 189 G N -0.327 108.417 108.800 -0.092 0.000 4.464 189 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 189 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 189 G C -0.212 174.591 174.900 -0.163 0.000 1.342 189 G CA 0.394 45.421 45.100 -0.121 0.000 1.335 189 G HN 0.624 nan 8.290 nan 0.000 0.609 190 G N 0.120 108.731 108.800 -0.314 0.000 2.707 190 G HA2 0.582 4.543 3.960 0.000 0.000 0.299 190 G HA3 0.582 4.543 3.960 0.000 0.000 0.299 190 G C -1.236 173.471 174.900 -0.322 0.000 1.442 190 G CA -0.651 44.343 45.100 -0.177 0.000 1.009 190 G HN 0.107 nan 8.290 nan 0.000 0.515 191 F N 1.368 121.457 119.950 0.231 0.000 2.458 191 F HA 0.747 5.274 4.527 0.000 0.000 0.330 191 F C 0.065 176.090 175.800 0.375 0.000 1.082 191 F CA -0.691 57.458 58.000 0.248 0.000 0.995 191 F CB 2.095 41.214 39.000 0.199 0.000 1.170 191 F HN 0.629 nan 8.300 nan 0.000 0.478 192 Y N -0.355 120.170 120.300 0.376 0.000 2.638 192 Y HA 0.649 5.200 4.550 0.000 0.000 0.335 192 Y C -0.703 175.352 175.900 0.259 0.000 1.155 192 Y CA -1.436 56.844 58.100 0.301 0.000 1.046 192 Y CB 0.714 39.256 38.460 0.137 0.000 1.303 192 Y HN 0.452 nan 8.280 nan 0.000 0.460 193 I N 0.600 121.343 120.570 0.289 0.000 2.729 193 I HA 0.088 4.258 4.170 0.000 0.000 0.256 193 I C 0.612 176.932 176.117 0.339 0.000 1.115 193 I CA 0.649 62.052 61.300 0.171 0.000 1.446 193 I CB 0.427 38.448 38.000 0.035 0.000 1.176 193 I HN 0.590 nan 8.210 nan 0.000 0.446 194 S N 1.593 117.535 115.700 0.405 0.000 2.473 194 S HA 0.365 4.835 4.470 0.000 0.000 0.307 194 S C -1.927 172.813 174.600 0.232 0.000 1.094 194 S CA -1.706 56.695 58.200 0.334 0.000 1.070 194 S CB 1.513 64.832 63.200 0.198 0.000 1.019 194 S HN -0.105 nan 8.310 nan 0.000 0.480 195 P HA -0.096 nan 4.420 nan 0.000 0.226 195 P C 1.280 178.445 177.300 -0.225 0.000 1.146 195 P CA 0.494 63.320 63.100 -0.456 0.000 0.773 195 P CB 0.086 31.504 31.700 -0.470 0.000 0.772 196 R N 0.096 120.540 120.500 -0.093 0.000 2.112 196 R HA -0.132 4.208 4.340 0.000 0.000 0.242 196 R C 0.488 176.712 176.300 -0.127 0.000 1.137 196 R CA 1.487 57.543 56.100 -0.072 0.000 0.944 196 R CB -0.489 29.809 30.300 -0.003 0.000 0.857 196 R HN 0.194 nan 8.270 nan 0.000 0.435 197 I N -0.206 120.275 120.570 -0.149 0.000 2.466 197 I HA 0.256 4.426 4.170 0.000 0.000 0.289 197 I C -0.390 175.446 176.117 -0.469 0.000 1.026 197 I CA -0.685 60.397 61.300 -0.363 0.000 1.078 197 I CB 2.177 39.870 38.000 -0.512 0.000 1.249 197 I HN 0.026 nan 8.210 nan 0.000 0.429 198 T N 1.457 115.657 114.554 -0.590 0.000 2.924 198 T HA 0.834 5.185 4.350 0.000 0.000 0.291 198 T C -0.782 173.484 174.700 -0.723 0.000 1.045 198 T CA -0.668 61.184 62.100 -0.414 0.000 1.015 198 T CB 1.446 70.228 68.868 -0.143 0.000 1.103 198 T HN 0.207 nan 8.240 nan 0.000 0.496 199 F N 0.909 120.929 119.950 0.116 0.000 2.588 199 F HA 0.522 5.049 4.527 0.000 0.000 0.314 199 F C -1.643 174.255 175.800 0.163 0.000 1.069 199 F CA -2.525 55.539 58.000 0.107 0.000 0.931 199 F CB 2.081 41.142 39.000 0.102 0.000 1.260 199 F HN 0.346 nan 8.300 nan 0.000 0.465 200 P HA 0.124 nan 4.420 nan 0.000 0.229 200 P C 0.234 177.726 177.300 0.320 0.000 1.160 200 P CA 0.841 64.078 63.100 0.228 0.000 0.777 200 P CB 0.725 32.522 31.700 0.160 0.000 0.814 201 G N -1.212 107.829 108.800 0.403 0.000 2.660 201 G HA2 0.363 4.323 3.960 0.000 0.000 0.290 201 G HA3 0.363 4.323 3.960 0.000 0.000 0.290 201 G C 0.124 175.113 174.900 0.148 0.000 1.432 201 G CA -0.630 44.688 45.100 0.364 0.000 0.807 201 G HN -0.047 nan 8.290 nan 0.000 0.485 202 L N -0.516 120.592 121.223 -0.192 0.000 2.201 202 L HA -0.033 4.307 4.340 0.000 0.000 0.212 202 L C 2.423 179.181 176.870 -0.186 0.000 1.105 202 L CA 1.252 55.875 54.840 -0.362 0.000 0.775 202 L CB -0.262 41.500 42.059 -0.495 0.000 0.913 202 L HN 0.799 nan 8.230 nan 0.000 0.440 203 H N 0.248 119.320 119.070 0.003 0.000 2.353 203 H HA -0.150 4.406 4.556 0.000 0.000 0.300 203 H C 2.168 177.454 175.328 -0.071 0.000 1.090 203 H CA 1.588 57.691 56.048 0.092 0.000 1.327 203 H CB 0.335 30.200 29.762 0.172 0.000 1.383 203 H HN 0.138 nan 8.280 nan 0.000 0.508 204 E N 0.412 120.597 120.200 -0.025 0.000 2.106 204 E HA -0.129 4.222 4.350 0.000 0.000 0.192 204 E C 2.486 178.756 176.600 -0.549 0.000 0.984 204 E CA 0.692 57.029 56.400 -0.106 0.000 0.806 204 E CB -0.554 29.242 29.700 0.160 0.000 0.750 204 E HN 0.512 nan 8.360 nan 0.000 0.458 205 L N 0.563 121.290 121.223 -0.828 0.000 1.989 205 L HA -0.208 4.133 4.340 0.000 0.000 0.211 205 L C 2.323 178.737 176.870 -0.761 0.000 1.071 205 L CA 1.237 55.248 54.840 -1.382 0.000 0.749 205 L CB -0.247 41.392 42.059 -0.701 0.000 0.890 205 L HN -0.060 nan 8.230 nan 0.000 0.431 206 V N 0.010 119.529 119.914 -0.658 0.000 2.332 206 V HA -0.329 3.792 4.120 0.000 0.000 0.248 206 V C 2.760 178.550 176.094 -0.507 0.000 1.055 206 V CA 2.236 64.129 62.300 -0.679 0.000 1.038 206 V CB -0.796 30.430 31.823 -0.995 0.000 0.651 206 V HN 0.500 nan 8.190 nan 0.000 0.450 207 R N -0.791 119.431 120.500 -0.463 0.000 2.091 207 R HA -0.247 4.093 4.340 0.000 0.000 0.238 207 R C 2.370 178.518 176.300 -0.253 0.000 1.136 207 R CA 2.316 58.232 56.100 -0.308 0.000 0.959 207 R CB -0.442 29.713 30.300 -0.240 0.000 0.856 207 R HN 0.738 nan 8.270 nan 0.000 0.437 208 H N -0.893 117.922 119.070 -0.426 0.000 2.290 208 H HA -0.184 4.372 4.556 0.000 0.000 0.298 208 H C 1.228 176.261 175.328 -0.491 0.000 1.087 208 H CA 2.381 58.164 56.048 -0.441 0.000 1.291 208 H CB -0.210 29.214 29.762 -0.562 0.000 1.369 208 H HN 0.244 nan 8.280 nan 0.000 0.492 209 Y N -0.664 119.498 120.300 -0.231 0.000 2.546 209 Y HA 0.032 4.582 4.550 0.000 0.000 0.287 209 Y C 2.410 178.122 175.900 -0.314 0.000 1.158 209 Y CA 0.922 58.859 58.100 -0.271 0.000 1.307 209 Y CB 0.009 38.294 38.460 -0.292 0.000 1.036 209 Y HN 0.253 nan 8.280 nan 0.000 0.532 210 T N -0.640 113.780 114.554 -0.222 0.000 2.978 210 T HA -0.085 4.265 4.350 0.000 0.000 0.262 210 T C 1.677 176.288 174.700 -0.148 0.000 1.063 210 T CA 0.951 62.942 62.100 -0.181 0.000 1.140 210 T CB -0.063 68.707 68.868 -0.163 0.000 0.886 210 T HN 0.308 nan 8.240 nan 0.000 0.470 211 N N 1.412 119.992 118.700 -0.200 0.000 2.270 211 N HA 0.172 4.912 4.740 0.000 0.000 0.181 211 N C 0.352 175.754 175.510 -0.179 0.000 1.016 211 N CA 0.497 53.439 53.050 -0.180 0.000 0.870 211 N CB 0.130 38.490 38.487 -0.211 0.000 0.979 211 N HN 0.408 nan 8.380 nan 0.000 0.431 212 A N -0.915 121.766 122.820 -0.233 0.000 2.555 212 A HA 0.419 4.740 4.320 0.000 0.000 0.297 212 A C 0.829 178.341 177.584 -0.119 0.000 1.060 212 A CA -0.239 51.693 52.037 -0.175 0.000 0.710 212 A CB 0.425 19.297 19.000 -0.212 0.000 1.282 212 A HN 0.056 nan 8.150 nan 0.000 0.399 213 S N 1.275 116.960 115.700 -0.025 0.000 2.383 213 S HA -0.132 4.338 4.470 0.000 0.000 0.229 213 S C 0.750 175.450 174.600 0.167 0.000 1.030 213 S CA 1.590 59.827 58.200 0.062 0.000 1.002 213 S CB -0.449 62.767 63.200 0.027 0.000 0.829 213 S HN 1.744 nan 8.310 nan 0.000 0.467 214 D N 1.343 121.794 120.400 0.085 0.000 2.704 214 D HA -0.102 4.538 4.640 0.000 0.000 0.232 214 D C 0.937 177.364 176.300 0.213 0.000 1.183 214 D CA 1.537 55.620 54.000 0.138 0.000 0.647 214 D CB -1.553 39.330 40.800 0.139 0.000 1.013 214 D HN 0.990 nan 8.370 nan 0.000 0.415 215 G N -1.454 107.423 108.800 0.129 0.000 2.254 215 G HA2 -0.295 3.665 3.960 0.000 0.000 0.225 215 G HA3 -0.295 3.665 3.960 0.000 0.000 0.225 215 G C 0.271 175.216 174.900 0.074 0.000 1.003 215 G CA 0.059 45.225 45.100 0.110 0.000 0.622 215 G HN 0.621 nan 8.290 nan 0.000 0.507 216 L N 2.227 123.464 121.223 0.022 0.000 2.467 216 L HA 0.435 4.775 4.340 0.000 0.000 0.270 216 L C 2.539 179.410 176.870 0.002 0.000 1.205 216 L CA 0.387 55.146 54.840 -0.135 0.000 0.828 216 L CB 0.871 42.711 42.059 -0.366 0.000 1.101 216 L HN 0.804 nan 8.230 nan 0.000 0.479 217 C N -0.152 119.203 119.300 0.093 0.000 2.401 217 C HA 0.049 4.510 4.460 0.000 0.000 0.286 217 C C 1.095 176.114 174.990 0.048 0.000 1.332 217 C CA 0.581 59.661 59.018 0.103 0.000 1.795 217 C CB -1.624 26.207 27.740 0.152 0.000 1.922 217 C HN 0.877 nan 8.230 nan 0.000 0.520 218 T N -1.422 113.140 114.554 0.013 0.000 2.830 218 T HA 0.359 4.709 4.350 0.000 0.000 0.322 218 T C -1.108 173.579 174.700 -0.021 0.000 1.501 218 T CA -0.622 61.484 62.100 0.009 0.000 1.036 218 T CB 1.094 69.981 68.868 0.031 0.000 1.379 218 T HN 0.573 nan 8.240 nan 0.000 0.493 219 R N 2.458 122.952 120.500 -0.010 0.000 2.590 219 R HA 0.441 4.782 4.340 0.000 0.000 0.274 219 R C -0.139 176.131 176.300 -0.051 0.000 1.061 219 R CA -0.265 55.816 56.100 -0.032 0.000 1.081 219 R CB 0.163 30.449 30.300 -0.023 0.000 0.984 219 R HN 0.561 nan 8.270 nan 0.000 0.448 220 L N 4.196 125.340 121.223 -0.131 0.000 2.331 220 L HA 0.118 4.458 4.340 0.000 0.000 0.278 220 L C 1.230 178.080 176.870 -0.035 0.000 1.106 220 L CA -0.197 54.525 54.840 -0.198 0.000 0.824 220 L CB 1.510 43.168 42.059 -0.668 0.000 1.142 220 L HN 0.918 nan 8.230 nan 0.000 0.443 221 S N 3.544 119.325 115.700 0.135 0.000 2.826 221 S HA 0.244 4.715 4.470 0.000 0.000 0.193 221 S C 0.445 175.195 174.600 0.250 0.000 0.838 221 S CA -0.486 57.803 58.200 0.147 0.000 0.844 221 S CB 0.268 63.535 63.200 0.110 0.000 0.816 221 S HN 0.714 nan 8.310 nan 0.000 0.626 222 R N 1.120 121.776 120.500 0.259 0.000 2.795 222 R HA 0.708 5.049 4.340 0.000 0.000 0.275 222 R C -3.559 172.750 176.300 0.014 0.000 0.981 222 R CA -2.281 53.936 56.100 0.195 0.000 0.917 222 R CB 0.645 31.006 30.300 0.100 0.000 1.202 222 R HN 0.106 nan 8.270 nan 0.000 0.469 223 P HA -0.007 nan 4.420 nan 0.000 0.268 223 P C -0.095 177.112 177.300 -0.155 0.000 1.205 223 P CA -0.556 62.316 63.100 -0.381 0.000 0.771 223 P CB 0.453 32.113 31.700 -0.067 0.000 0.858 224 C N 4.615 123.796 119.300 -0.197 0.000 2.106 224 C HA -0.078 4.382 4.460 0.000 0.000 0.402 224 C C 0.594 175.592 174.990 0.012 0.000 1.548 224 C CA 0.190 59.130 59.018 -0.130 0.000 1.432 224 C CB -1.713 25.816 27.740 -0.350 0.000 2.584 224 C HN 0.410 nan 8.230 nan 0.000 0.604 225 Q N 4.399 124.202 119.800 0.004 0.000 2.314 225 Q HA 0.362 4.702 4.340 0.000 0.000 0.258 225 Q C 0.687 176.716 176.000 0.049 0.000 0.954 225 Q CA 0.313 56.140 55.803 0.039 0.000 0.890 225 Q CB 1.395 30.144 28.738 0.018 0.000 1.210 225 Q HN 0.905 nan 8.270 nan 0.000 0.410 226 T N 0.000 114.604 114.554 0.083 0.000 3.816 226 T HA 0.000 4.350 4.350 0.000 0.000 0.228 226 T CA 0.000 62.154 62.100 0.089 0.000 1.349 226 T CB 0.000 68.959 68.868 0.151 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658