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 1kca_1_E DATA FIRST_RESID 136 DATA SEQUENCE ASDSAFWLEV EGNSMTAPTG SKPSFPDGML ILVDPEQAVE PGDFCIARLG DATA SEQUENCE GDEFTFKKLI RDSGQVFLQP LNPQYPMIPc NEScSVVGKV IASQWPEETF DATA SEQUENCE G 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 136 A HA 0.000 nan 4.320 nan 0.000 0.244 136 A C 0.000 177.568 177.584 -0.027 0.000 1.274 136 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 136 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 137 S N 1.201 116.883 115.700 -0.029 0.000 2.611 137 S HA 0.155 4.625 4.470 0.000 0.000 0.252 137 S C 0.614 175.217 174.600 0.004 0.000 1.369 137 S CA 0.914 59.108 58.200 -0.010 0.000 0.975 137 S CB 0.403 63.597 63.200 -0.009 0.000 0.937 137 S HN 0.557 nan 8.310 nan 0.000 0.584 138 D N 0.580 120.992 120.400 0.019 0.000 2.149 138 D HA -0.001 4.639 4.640 0.000 0.000 0.201 138 D C 2.167 178.501 176.300 0.057 0.000 0.972 138 D CA 1.367 55.389 54.000 0.037 0.000 0.835 138 D CB -0.564 40.256 40.800 0.033 0.000 0.966 138 D HN 0.585 nan 8.370 nan 0.000 0.476 139 S N 0.511 116.245 115.700 0.057 0.000 2.419 139 S HA -0.023 4.447 4.470 0.000 0.000 0.233 139 S C 1.174 175.874 174.600 0.166 0.000 1.016 139 S CA 0.433 58.695 58.200 0.103 0.000 0.974 139 S CB -0.209 63.042 63.200 0.085 0.000 0.786 139 S HN 0.364 nan 8.310 nan 0.000 0.492 140 A N 2.370 125.219 122.820 0.048 0.000 2.566 140 A HA 0.378 4.698 4.320 0.000 0.000 0.245 140 A C 0.056 177.642 177.584 0.003 0.000 1.056 140 A CA 0.118 52.106 52.037 -0.081 0.000 0.757 140 A CB -0.712 18.194 19.000 -0.157 0.000 0.979 140 A HN 0.434 nan 8.150 nan 0.000 0.508 141 F N -0.407 119.465 119.950 -0.130 0.000 2.620 141 F HA 0.814 5.341 4.527 0.000 0.000 0.320 141 F C -0.978 174.725 175.800 -0.161 0.000 1.069 141 F CA -2.075 55.889 58.000 -0.060 0.000 0.953 141 F CB 0.929 39.935 39.000 0.011 0.000 1.322 141 F HN 0.477 nan 8.300 nan 0.000 0.479 142 W N 2.397 123.770 121.300 0.122 0.000 2.417 142 W HA 0.749 5.409 4.660 0.000 0.000 0.317 142 W C -1.027 175.543 176.519 0.085 0.000 1.121 142 W CA -0.480 56.866 57.345 0.001 0.000 1.208 142 W CB 1.611 31.073 29.460 0.002 0.000 1.253 142 W HN 0.379 nan 8.180 nan 0.000 0.533 143 L N 1.798 123.142 121.223 0.202 0.000 2.333 143 L HA 0.457 4.797 4.340 0.000 0.000 0.263 143 L C -0.241 176.675 176.870 0.077 0.000 1.014 143 L CA -1.250 53.671 54.840 0.134 0.000 0.820 143 L CB 2.214 44.295 42.059 0.037 0.000 1.352 143 L HN 0.338 nan 8.230 nan 0.000 0.421 144 E N 0.984 121.212 120.200 0.047 0.000 2.151 144 E HA 0.304 4.654 4.350 0.000 0.000 0.275 144 E C -1.228 175.357 176.600 -0.025 0.000 0.936 144 E CA -0.722 55.684 56.400 0.011 0.000 0.777 144 E CB 2.049 31.765 29.700 0.026 0.000 1.108 144 E HN 0.278 nan 8.360 nan 0.000 0.401 145 V N 5.143 125.016 119.914 -0.067 0.000 2.485 145 V HA -0.012 4.108 4.120 0.000 0.000 0.287 145 V C -0.179 175.934 176.094 0.031 0.000 1.022 145 V CA 0.754 63.042 62.300 -0.021 0.000 1.067 145 V CB 0.468 32.290 31.823 -0.002 0.000 0.967 145 V HN 0.661 nan 8.190 nan 0.000 0.479 146 E N 4.299 124.540 120.200 0.068 0.000 2.216 146 E HA 0.679 5.029 4.350 0.000 0.000 0.260 146 E C 0.216 176.869 176.600 0.087 0.000 0.880 146 E CA -0.191 56.250 56.400 0.068 0.000 0.765 146 E CB 2.019 31.755 29.700 0.059 0.000 1.174 146 E HN 0.942 nan 8.360 nan 0.000 0.417 147 G N 2.402 111.249 108.800 0.079 0.000 2.331 147 G HA2 -0.149 3.811 3.960 0.000 0.000 0.402 147 G HA3 -0.149 3.811 3.960 0.000 0.000 0.402 147 G C -0.686 174.231 174.900 0.028 0.000 1.275 147 G CA -0.797 44.353 45.100 0.085 0.000 1.003 147 G HN 0.577 nan 8.290 nan 0.000 0.500 148 N N -0.311 118.358 118.700 -0.052 0.000 2.194 148 N HA 0.184 4.925 4.740 0.000 0.000 0.231 148 N C 1.900 177.037 175.510 -0.621 0.000 1.247 148 N CA 0.449 53.381 53.050 -0.197 0.000 0.884 148 N CB 0.811 39.261 38.487 -0.061 0.000 1.146 148 N HN 0.609 nan 8.380 nan 0.000 0.516 149 S N 0.277 115.542 115.700 -0.724 0.000 2.469 149 S HA -0.024 4.447 4.470 0.000 0.000 0.238 149 S C 1.276 175.611 174.600 -0.441 0.000 0.998 149 S CA 0.813 58.496 58.200 -0.862 0.000 0.957 149 S CB 0.017 63.035 63.200 -0.303 0.000 0.764 149 S HN 0.195 nan 8.310 nan 0.000 0.514 150 M N 1.713 121.138 119.600 -0.292 0.000 2.692 150 M HA 0.291 4.771 4.480 0.000 0.000 0.372 150 M C -0.590 175.686 176.300 -0.041 0.000 1.192 150 M CA 0.196 55.381 55.300 -0.191 0.000 0.928 150 M CB 0.257 32.635 32.600 -0.370 0.000 1.366 150 M HN 0.032 nan 8.290 nan 0.000 0.517 151 T N 1.613 116.109 114.554 -0.097 0.000 2.811 151 T HA 0.580 4.930 4.350 0.000 0.000 0.309 151 T C 0.478 175.146 174.700 -0.054 0.000 1.005 151 T CA -0.208 61.864 62.100 -0.046 0.000 0.955 151 T CB 0.842 69.688 68.868 -0.037 0.000 0.970 151 T HN 0.369 nan 8.240 nan 0.000 0.496 152 A N 5.635 128.425 122.820 -0.050 0.000 2.407 152 A HA 0.541 4.862 4.320 0.000 0.000 0.248 152 A C -2.133 175.439 177.584 -0.021 0.000 1.082 152 A CA -1.371 50.643 52.037 -0.038 0.000 0.785 152 A CB -0.269 18.702 19.000 -0.049 0.000 1.020 152 A HN 0.460 nan 8.150 nan 0.000 0.489 153 P HA 0.101 nan 4.420 nan 0.000 0.265 153 P C -0.066 177.234 177.300 -0.001 0.000 1.193 153 P CA 0.290 63.391 63.100 0.001 0.000 0.765 153 P CB 0.087 31.791 31.700 0.006 0.000 0.823 154 T N 3.401 117.957 114.554 0.004 0.000 2.596 154 T HA 0.199 4.549 4.350 0.000 0.000 0.252 154 T C 1.326 176.026 174.700 0.000 0.000 1.033 154 T CA 1.959 64.061 62.100 0.003 0.000 1.215 154 T CB -0.991 67.881 68.868 0.007 0.000 1.011 154 T HN 0.856 nan 8.240 nan 0.000 0.498 155 G N 2.757 111.555 108.800 -0.003 0.000 2.138 155 G HA2 -0.137 3.823 3.960 0.000 0.000 0.193 155 G HA3 -0.137 3.823 3.960 0.000 0.000 0.193 155 G C 0.106 175.002 174.900 -0.007 0.000 0.998 155 G CA -0.130 44.968 45.100 -0.004 0.000 0.668 155 G HN 0.821 nan 8.290 nan 0.000 0.516 156 S N -0.430 115.262 115.700 -0.014 0.000 2.599 156 S HA 0.870 5.341 4.470 0.000 0.000 0.294 156 S C -0.328 174.250 174.600 -0.036 0.000 1.094 156 S CA -0.249 57.941 58.200 -0.016 0.000 0.931 156 S CB 2.340 65.533 63.200 -0.012 0.000 1.093 156 S HN 0.958 nan 8.310 nan 0.000 0.488 157 K N 0.391 120.771 120.400 -0.033 0.000 2.562 157 K HA 0.629 4.949 4.320 0.000 0.000 0.267 157 K C -3.110 173.476 176.600 -0.024 0.000 0.938 157 K CA -1.426 54.822 56.287 -0.065 0.000 0.840 157 K CB 0.533 32.999 32.500 -0.056 0.000 1.390 157 K HN 0.405 nan 8.250 nan 0.000 0.428 158 P HA 0.252 nan 4.420 nan 0.000 0.277 158 P C -0.893 176.157 177.300 -0.417 0.000 1.276 158 P CA -0.545 62.375 63.100 -0.301 0.000 0.788 158 P CB 1.185 32.632 31.700 -0.421 0.000 1.114 159 S N -1.106 114.150 115.700 -0.740 0.000 2.535 159 S HA 0.617 5.087 4.470 0.000 0.000 0.272 159 S C -1.928 172.203 174.600 -0.782 0.000 1.149 159 S CA -0.687 57.194 58.200 -0.532 0.000 0.888 159 S CB 0.317 63.385 63.200 -0.220 0.000 1.110 159 S HN 0.263 nan 8.310 nan 0.000 0.463 160 F N 3.019 122.912 119.950 -0.096 0.000 2.809 160 F HA 0.401 4.928 4.527 0.000 0.000 0.369 160 F C -2.512 173.234 175.800 -0.090 0.000 1.225 160 F CA -1.655 56.285 58.000 -0.099 0.000 1.201 160 F CB 1.197 40.197 39.000 0.000 0.000 1.527 160 F HN 0.272 nan 8.300 nan 0.000 0.565 161 P HA -0.053 nan 4.420 nan 0.000 0.268 161 P C -0.226 177.083 177.300 0.014 0.000 1.208 161 P CA -0.015 63.130 63.100 0.075 0.000 0.777 161 P CB 0.650 32.495 31.700 0.241 0.000 0.875 162 D N 1.381 121.818 120.400 0.061 0.000 2.451 162 D HA 0.229 4.869 4.640 0.000 0.000 0.254 162 D C 1.230 177.562 176.300 0.054 0.000 1.204 162 D CA 1.637 55.667 54.000 0.051 0.000 0.896 162 D CB -0.522 40.320 40.800 0.070 0.000 1.136 162 D HN 0.569 nan 8.370 nan 0.000 0.499 163 G N 3.257 112.042 108.800 -0.025 0.000 3.211 163 G HA2 -0.174 3.787 3.960 0.000 0.000 0.202 163 G HA3 -0.174 3.787 3.960 0.000 0.000 0.202 163 G C 0.462 175.261 174.900 -0.168 0.000 1.035 163 G CA -0.145 44.961 45.100 0.010 0.000 0.846 163 G HN 0.507 nan 8.290 nan 0.000 0.464 164 M N 1.385 120.689 119.600 -0.494 0.000 2.232 164 M HA 0.486 4.966 4.480 0.000 0.000 0.321 164 M C -0.011 176.165 176.300 -0.208 0.000 1.101 164 M CA -0.007 54.949 55.300 -0.575 0.000 1.181 164 M CB 0.596 32.753 32.600 -0.738 0.000 1.432 164 M HN 0.065 nan 8.290 nan 0.000 0.457 165 L N 2.536 123.704 121.223 -0.091 0.000 2.352 165 L HA 0.661 5.002 4.340 0.000 0.000 0.269 165 L C -0.220 176.772 176.870 0.205 0.000 1.034 165 L CA -0.534 54.376 54.840 0.117 0.000 0.806 165 L CB 1.334 43.472 42.059 0.132 0.000 1.244 165 L HN 0.571 nan 8.230 nan 0.000 0.447 166 I N -0.076 120.572 120.570 0.130 0.000 2.607 166 I HA 0.449 4.619 4.170 0.000 0.000 0.290 166 I C -1.148 174.553 176.117 -0.693 0.000 1.129 166 I CA -1.018 60.093 61.300 -0.315 0.000 1.042 166 I CB 2.133 39.718 38.000 -0.692 0.000 1.242 166 I HN 0.306 nan 8.210 nan 0.000 0.421 167 L N 7.079 127.589 121.223 -1.188 0.000 2.281 167 L HA 0.512 4.852 4.340 0.000 0.000 0.285 167 L C -0.574 175.775 176.870 -0.869 0.000 1.074 167 L CA 0.043 54.006 54.840 -1.461 0.000 0.817 167 L CB 1.263 42.436 42.059 -1.477 0.000 1.168 167 L HN 0.518 nan 8.230 nan 0.000 0.434 168 V N 4.689 124.054 119.914 -0.916 0.000 2.417 168 V HA 0.398 4.518 4.120 0.000 0.000 0.291 168 V C -0.433 175.250 176.094 -0.685 0.000 1.024 168 V CA -0.714 61.101 62.300 -0.808 0.000 0.861 168 V CB 1.493 32.663 31.823 -1.089 0.000 0.985 168 V HN 0.721 nan 8.190 nan 0.000 0.436 169 D N 6.272 126.435 120.400 -0.395 0.000 2.446 169 D HA 0.361 5.001 4.640 0.000 0.000 0.251 169 D C -2.073 174.147 176.300 -0.134 0.000 1.137 169 D CA -1.831 52.031 54.000 -0.230 0.000 0.890 169 D CB 2.623 43.317 40.800 -0.177 0.000 1.071 169 D HN 0.170 nan 8.370 nan 0.000 0.528 170 P HA -0.099 nan 4.420 nan 0.000 0.219 170 P C 0.702 177.993 177.300 -0.015 0.000 1.146 170 P CA 0.992 64.090 63.100 -0.003 0.000 0.808 170 P CB 0.380 32.132 31.700 0.088 0.000 0.779 171 E N -1.064 119.125 120.200 -0.019 0.000 2.427 171 E HA -0.049 4.301 4.350 0.000 0.000 0.196 171 E C 0.499 177.082 176.600 -0.028 0.000 1.028 171 E CA 0.347 56.736 56.400 -0.017 0.000 0.864 171 E CB -0.082 29.612 29.700 -0.011 0.000 0.813 171 E HN 0.489 nan 8.360 nan 0.000 0.514 172 Q N 0.579 120.354 119.800 -0.042 0.000 2.314 172 Q HA 0.442 4.782 4.340 0.000 0.000 0.259 172 Q C -0.459 175.517 176.000 -0.041 0.000 0.951 172 Q CA -0.687 55.091 55.803 -0.041 0.000 0.909 172 Q CB 1.854 30.561 28.738 -0.051 0.000 1.236 172 Q HN 0.080 nan 8.270 nan 0.000 0.444 173 A N 2.317 125.117 122.820 -0.033 0.000 2.482 173 A HA 0.192 4.512 4.320 0.000 0.000 0.249 173 A C -0.169 177.392 177.584 -0.038 0.000 1.114 173 A CA -0.090 51.927 52.037 -0.033 0.000 0.797 173 A CB 0.461 19.444 19.000 -0.028 0.000 1.067 173 A HN 0.526 nan 8.150 nan 0.000 0.514 174 V N 1.974 121.865 119.914 -0.038 0.000 2.398 174 V HA 0.251 4.371 4.120 0.000 0.000 0.282 174 V C -0.555 175.512 176.094 -0.045 0.000 1.014 174 V CA -0.593 61.681 62.300 -0.043 0.000 0.838 174 V CB 1.159 32.956 31.823 -0.043 0.000 1.018 174 V HN 0.915 nan 8.190 nan 0.000 0.432 175 E N 5.126 125.297 120.200 -0.048 0.000 2.349 175 E HA 0.351 4.701 4.350 0.000 0.000 0.265 175 E C -2.521 174.041 176.600 -0.062 0.000 1.064 175 E CA -2.397 53.975 56.400 -0.047 0.000 0.886 175 E CB 0.900 30.574 29.700 -0.042 0.000 1.036 175 E HN 0.320 nan 8.360 nan 0.000 0.413 176 P HA 0.023 nan 4.420 nan 0.000 0.260 176 P C 0.595 177.843 177.300 -0.086 0.000 1.185 176 P CA 1.068 64.135 63.100 -0.056 0.000 0.763 176 P CB 0.288 31.970 31.700 -0.030 0.000 0.776 177 G N 2.112 110.830 108.800 -0.137 0.000 2.231 177 G HA2 -0.145 3.815 3.960 0.000 0.000 0.206 177 G HA3 -0.145 3.815 3.960 0.000 0.000 0.206 177 G C -0.017 174.673 174.900 -0.350 0.000 0.996 177 G CA -0.453 44.527 45.100 -0.201 0.000 0.645 177 G HN 0.460 nan 8.290 nan 0.000 0.498 178 D N -0.112 120.117 120.400 -0.284 0.000 2.348 178 D HA 0.591 5.231 4.640 0.000 0.000 0.249 178 D C -0.140 175.910 176.300 -0.417 0.000 1.110 178 D CA 0.051 53.870 54.000 -0.301 0.000 0.967 178 D CB 0.578 41.306 40.800 -0.120 0.000 1.139 178 D HN 0.090 nan 8.370 nan 0.000 0.466 179 F N 0.941 120.907 119.950 0.027 0.000 2.385 179 F HA 0.276 4.804 4.527 0.000 0.000 0.360 179 F C 0.792 176.619 175.800 0.045 0.000 1.122 179 F CA -0.753 57.276 58.000 0.049 0.000 1.090 179 F CB 0.695 39.755 39.000 0.100 0.000 1.150 179 F HN 0.299 nan 8.300 nan 0.000 0.472 180 C N 2.814 122.236 119.300 0.204 0.000 2.967 180 C HA 0.774 5.234 4.460 0.000 0.000 0.372 180 C C -0.704 174.381 174.990 0.158 0.000 1.455 180 C CA -1.038 58.043 59.018 0.106 0.000 1.638 180 C CB 1.666 29.421 27.740 0.025 0.000 2.096 180 C HN 0.605 nan 8.230 nan 0.000 0.466 181 I N 1.973 122.567 120.570 0.040 0.000 2.410 181 I HA 0.607 4.777 4.170 0.000 0.000 0.286 181 I C 0.380 176.467 176.117 -0.049 0.000 1.009 181 I CA -0.066 61.256 61.300 0.037 0.000 1.111 181 I CB 0.856 38.851 38.000 -0.010 0.000 1.262 181 I HN 1.108 nan 8.210 nan 0.000 0.443 182 A N 7.504 130.298 122.820 -0.043 0.000 2.354 182 A HA 0.801 5.121 4.320 0.000 0.000 0.321 182 A C -0.346 177.108 177.584 -0.217 0.000 1.125 182 A CA -0.767 51.197 52.037 -0.121 0.000 0.799 182 A CB 1.982 20.955 19.000 -0.044 0.000 1.293 182 A HN 0.668 nan 8.150 nan 0.000 0.452 183 R N 2.238 122.563 120.500 -0.291 0.000 2.343 183 R HA 0.607 4.947 4.340 0.000 0.000 0.320 183 R C -1.189 175.078 176.300 -0.055 0.000 0.956 183 R CA -0.326 55.613 56.100 -0.269 0.000 0.836 183 R CB 0.511 30.555 30.300 -0.428 0.000 1.151 183 R HN 0.778 nan 8.270 nan 0.000 0.450 184 L N 2.228 123.477 121.223 0.043 0.000 2.687 184 L HA 0.437 4.777 4.340 0.000 0.000 0.252 184 L C 2.008 178.911 176.870 0.054 0.000 1.115 184 L CA -0.481 54.384 54.840 0.042 0.000 0.893 184 L CB 0.290 42.384 42.059 0.059 0.000 1.670 184 L HN 0.821 nan 8.230 nan 0.000 0.531 185 G N -0.053 108.772 108.800 0.042 0.000 2.777 185 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 185 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 185 G C 1.180 176.111 174.900 0.053 0.000 1.295 185 G CA 0.800 45.923 45.100 0.039 0.000 0.800 185 G HN 0.852 nan 8.290 nan 0.000 0.637 186 G N -0.021 108.813 108.800 0.056 0.000 2.975 186 G HA2 0.096 4.056 3.960 0.000 0.000 0.201 186 G HA3 0.096 4.056 3.960 0.000 0.000 0.201 186 G C 0.657 175.602 174.900 0.076 0.000 1.191 186 G CA 1.319 46.453 45.100 0.057 0.000 0.913 186 G HN 0.846 nan 8.290 nan 0.000 0.505 187 D N -1.139 119.324 120.400 0.104 0.000 3.012 187 D HA -0.167 4.473 4.640 0.000 0.000 0.222 187 D C 0.488 176.914 176.300 0.211 0.000 1.167 187 D CA 1.566 55.657 54.000 0.151 0.000 0.854 187 D CB -1.202 39.653 40.800 0.090 0.000 1.107 187 D HN 0.744 nan 8.370 nan 0.000 0.421 188 E N -0.396 119.937 120.200 0.222 0.000 2.202 188 E HA 0.586 4.936 4.350 0.000 0.000 0.272 188 E C -0.434 176.468 176.600 0.502 0.000 0.951 188 E CA -0.769 55.777 56.400 0.242 0.000 0.813 188 E CB 0.850 30.629 29.700 0.131 0.000 1.151 188 E HN 0.220 nan 8.360 nan 0.000 0.398 189 F N 0.926 120.908 119.950 0.053 0.000 2.399 189 F HA 0.454 4.981 4.527 0.000 0.000 0.334 189 F C 0.557 176.409 175.800 0.086 0.000 1.097 189 F CA -1.018 57.024 58.000 0.069 0.000 1.076 189 F CB 2.242 41.288 39.000 0.077 0.000 1.162 189 F HN 0.423 nan 8.300 nan 0.000 0.495 190 T N 4.095 118.799 114.554 0.250 0.000 2.863 190 T HA 0.389 4.740 4.350 0.000 0.000 0.285 190 T C -1.355 173.482 174.700 0.229 0.000 1.009 190 T CA -0.493 61.729 62.100 0.203 0.000 0.989 190 T CB 0.909 69.860 68.868 0.137 0.000 1.004 190 T HN 0.485 nan 8.240 nan 0.000 0.455 191 F N 5.799 125.775 119.950 0.042 0.000 2.361 191 F HA 0.669 5.197 4.527 0.000 0.000 0.364 191 F C -0.154 175.649 175.800 0.004 0.000 1.117 191 F CA -0.678 57.315 58.000 -0.011 0.000 1.071 191 F CB 0.275 39.236 39.000 -0.064 0.000 1.188 191 F HN 0.411 nan 8.300 nan 0.000 0.464 192 K N 4.440 124.834 120.400 -0.011 0.000 2.428 192 K HA 0.250 4.570 4.320 0.000 0.000 0.279 192 K C -1.729 174.891 176.600 0.033 0.000 1.041 192 K CA -1.257 54.949 56.287 -0.135 0.000 0.887 192 K CB 2.262 34.745 32.500 -0.029 0.000 1.535 192 K HN 0.502 nan 8.250 nan 0.000 0.417 193 K N 2.016 122.436 120.400 0.033 0.000 2.263 193 K HA 0.307 4.627 4.320 0.000 0.000 0.272 193 K C -0.642 175.918 176.600 -0.066 0.000 1.033 193 K CA -0.468 55.782 56.287 -0.060 0.000 0.884 193 K CB 0.808 33.239 32.500 -0.116 0.000 1.107 193 K HN 0.563 nan 8.250 nan 0.000 0.460 194 L N 7.376 128.548 121.223 -0.084 0.000 2.367 194 L HA 0.335 4.675 4.340 0.000 0.000 0.275 194 L C -0.255 176.590 176.870 -0.042 0.000 1.129 194 L CA -0.173 54.644 54.840 -0.038 0.000 0.839 194 L CB 0.332 42.366 42.059 -0.042 0.000 1.133 194 L HN 0.732 nan 8.230 nan 0.000 0.453 195 I N 2.327 122.914 120.570 0.029 0.000 3.354 195 I HA 0.661 4.831 4.170 0.000 0.000 0.316 195 I C -1.277 174.913 176.117 0.122 0.000 1.182 195 I CA -1.152 60.174 61.300 0.043 0.000 0.942 195 I CB 2.249 40.270 38.000 0.036 0.000 1.299 195 I HN 0.667 nan 8.210 nan 0.000 0.473 196 R N 1.449 122.023 120.500 0.124 0.000 2.626 196 R HA 0.415 4.755 4.340 0.000 0.000 0.274 196 R C -2.279 174.121 176.300 0.165 0.000 1.031 196 R CA -0.444 55.753 56.100 0.160 0.000 0.898 196 R CB 2.019 32.356 30.300 0.062 0.000 1.222 196 R HN 0.945 nan 8.270 nan 0.000 0.455 197 D N 1.735 122.288 120.400 0.254 0.000 2.970 197 D HA 0.144 4.784 4.640 0.000 0.000 0.230 197 D C -0.947 175.456 176.300 0.172 0.000 1.276 197 D CA -0.107 53.995 54.000 0.169 0.000 0.910 197 D CB 1.831 42.687 40.800 0.094 0.000 1.590 197 D HN 0.663 nan 8.370 nan 0.000 0.551 198 S N 1.971 117.724 115.700 0.090 0.000 3.614 198 S HA -0.140 4.330 4.470 0.000 0.000 0.360 198 S C 0.990 175.627 174.600 0.062 0.000 1.023 198 S CA 0.983 59.224 58.200 0.069 0.000 1.114 198 S CB -1.640 61.606 63.200 0.076 0.000 0.907 198 S HN 1.210 nan 8.310 nan 0.000 0.470 199 G N -0.272 108.557 108.800 0.049 0.000 2.295 199 G HA2 -0.151 3.809 3.960 0.000 0.000 0.287 199 G HA3 -0.151 3.809 3.960 0.000 0.000 0.287 199 G C -0.451 174.449 174.900 0.000 0.000 1.055 199 G CA 0.648 45.761 45.100 0.020 0.000 0.922 199 G HN 1.025 nan 8.290 nan 0.000 0.503 200 Q N -0.688 119.121 119.800 0.016 0.000 2.263 200 Q HA 0.577 4.917 4.340 0.000 0.000 0.262 200 Q C -0.459 175.420 176.000 -0.201 0.000 0.984 200 Q CA -0.722 55.004 55.803 -0.129 0.000 0.813 200 Q CB 2.031 30.694 28.738 -0.126 0.000 1.299 200 Q HN 0.480 nan 8.270 nan 0.000 0.428 201 V N 5.193 124.931 119.914 -0.294 0.000 2.583 201 V HA 0.561 4.681 4.120 0.000 0.000 0.287 201 V C -0.461 175.382 176.094 -0.418 0.000 1.051 201 V CA 0.141 62.322 62.300 -0.197 0.000 1.010 201 V CB 0.315 32.063 31.823 -0.125 0.000 0.988 201 V HN 0.699 nan 8.190 nan 0.000 0.478 202 F N 3.485 123.422 119.950 -0.021 0.000 2.588 202 F HA 0.584 5.111 4.527 0.000 0.000 0.314 202 F C -0.197 175.592 175.800 -0.019 0.000 1.069 202 F CA -0.819 57.172 58.000 -0.015 0.000 0.931 202 F CB 1.760 40.754 39.000 -0.011 0.000 1.260 202 F HN 0.136 nan 8.300 nan 0.000 0.465 203 L N 2.806 124.141 121.223 0.187 0.000 2.262 203 L HA 0.436 4.776 4.340 0.000 0.000 0.288 203 L C -0.473 176.461 176.870 0.107 0.000 1.035 203 L CA -0.367 54.534 54.840 0.102 0.000 0.820 203 L CB 1.378 43.478 42.059 0.068 0.000 1.204 203 L HN 0.631 nan 8.230 nan 0.000 0.424 204 Q N 6.505 126.346 119.800 0.067 0.000 2.309 204 Q HA 0.551 4.891 4.340 0.000 0.000 0.264 204 Q C -2.584 173.424 176.000 0.014 0.000 1.008 204 Q CA -1.733 54.093 55.803 0.040 0.000 0.853 204 Q CB 2.993 31.740 28.738 0.014 0.000 1.314 204 Q HN 0.261 nan 8.270 nan 0.000 0.448 205 P HA 0.186 nan 4.420 nan 0.000 0.290 205 P C 0.082 177.369 177.300 -0.020 0.000 1.283 205 P CA -0.380 62.697 63.100 -0.037 0.000 0.869 205 P CB 1.368 33.060 31.700 -0.012 0.000 1.100 206 L N 0.174 121.371 121.223 -0.043 0.000 2.478 206 L HA 0.041 4.382 4.340 0.000 0.000 0.223 206 L C 1.282 178.135 176.870 -0.028 0.000 1.140 206 L CA 0.730 55.572 54.840 0.003 0.000 0.842 206 L CB -0.568 41.506 42.059 0.026 0.000 0.953 206 L HN 0.450 nan 8.230 nan 0.000 0.452 207 N N 1.318 119.972 118.700 -0.077 0.000 2.420 207 N HA 0.106 4.846 4.740 0.000 0.000 0.249 207 N C -1.660 173.869 175.510 0.033 0.000 1.033 207 N CA -1.994 51.019 53.050 -0.062 0.000 0.944 207 N CB 1.424 39.779 38.487 -0.221 0.000 1.113 207 N HN -0.100 nan 8.380 nan 0.000 0.502 208 P HA -0.145 nan 4.420 nan 0.000 0.226 208 P C 0.679 178.040 177.300 0.102 0.000 1.146 208 P CA 0.954 64.089 63.100 0.059 0.000 0.773 208 P CB 0.642 32.362 31.700 0.034 0.000 0.772 209 Q N -0.690 119.215 119.800 0.175 0.000 2.049 209 Q HA -0.072 4.269 4.340 0.000 0.000 0.198 209 Q C 0.924 177.061 176.000 0.229 0.000 0.971 209 Q CA 1.024 56.954 55.803 0.213 0.000 0.833 209 Q CB -0.881 28.041 28.738 0.305 0.000 0.896 209 Q HN 0.358 nan 8.270 nan 0.000 0.434 210 Y N 1.534 121.839 120.300 0.008 0.000 2.335 210 Y HA 0.132 4.683 4.550 0.001 0.000 0.348 210 Y C -1.527 174.378 175.900 0.007 0.000 1.280 210 Y CA -2.285 55.821 58.100 0.010 0.000 1.504 210 Y CB -0.706 37.760 38.460 0.011 0.000 1.366 210 Y HN 0.092 nan 8.280 nan 0.000 0.621 211 P HA 0.248 nan 4.420 nan 0.000 0.284 211 P C -1.079 176.276 177.300 0.092 0.000 1.258 211 P CA -0.674 62.472 63.100 0.077 0.000 0.824 211 P CB 1.371 33.097 31.700 0.043 0.000 1.038 212 M N 4.221 123.861 119.600 0.067 0.000 2.080 212 M HA 0.361 4.841 4.480 0.000 0.000 0.350 212 M C -0.231 176.163 176.300 0.157 0.000 1.173 212 M CA -0.894 54.455 55.300 0.081 0.000 1.052 212 M CB 0.025 32.614 32.600 -0.018 0.000 1.577 212 M HN 0.316 nan 8.290 nan 0.000 0.455 213 I N 4.763 125.441 120.570 0.180 0.000 2.437 213 I HA 0.701 4.871 4.170 0.000 0.000 0.298 213 I C -2.693 173.543 176.117 0.198 0.000 0.984 213 I CA -2.433 58.971 61.300 0.172 0.000 1.214 213 I CB 1.687 39.746 38.000 0.099 0.000 1.365 213 I HN 0.469 nan 8.210 nan 0.000 0.469 214 P HA 0.092 nan 4.420 nan 0.000 0.276 214 P C -0.993 176.231 177.300 -0.128 0.000 1.230 214 P CA -0.382 62.617 63.100 -0.168 0.000 0.776 214 P CB 0.635 32.230 31.700 -0.175 0.000 0.888 215 c N 5.977 124.464 118.600 -0.188 0.000 2.206 215 c HA 0.396 4.966 4.570 0.000 0.000 0.324 215 c C 0.171 174.185 174.090 -0.126 0.000 1.120 215 c CA -0.167 56.096 56.329 -0.110 0.000 1.546 215 c CB -2.186 40.277 42.510 -0.078 0.000 2.023 215 c HN 0.498 nan 8.230 nan 0.000 0.448 216 N N 2.216 120.858 118.700 -0.097 0.000 3.195 216 N HA 0.216 4.956 4.740 0.000 0.000 0.306 216 N C 1.057 176.533 175.510 -0.056 0.000 1.454 216 N CA -0.478 52.521 53.050 -0.085 0.000 0.752 216 N CB -0.455 37.981 38.487 -0.085 0.000 1.997 216 N HN 0.606 nan 8.380 nan 0.000 0.478 217 E N 1.271 121.443 120.200 -0.046 0.000 2.154 217 E HA -0.244 4.107 4.350 0.000 0.000 0.240 217 E C 1.449 178.033 176.600 -0.026 0.000 1.059 217 E CA 2.983 59.364 56.400 -0.032 0.000 0.954 217 E CB -0.555 29.130 29.700 -0.025 0.000 0.842 217 E HN 0.556 nan 8.360 nan 0.000 0.508 218 S N -1.383 114.305 115.700 -0.020 0.000 2.603 218 S HA -0.028 4.442 4.470 0.000 0.000 0.229 218 S C 0.904 175.494 174.600 -0.016 0.000 0.972 218 S CA 0.307 58.500 58.200 -0.012 0.000 0.935 218 S CB -0.653 62.546 63.200 -0.001 0.000 0.769 218 S HN 0.387 nan 8.310 nan 0.000 0.536 219 c N 2.579 121.162 118.600 -0.027 0.000 2.285 219 c HA 0.730 5.300 4.570 0.000 0.000 0.335 219 c C -0.064 173.998 174.090 -0.047 0.000 1.267 219 c CA -0.418 55.890 56.329 -0.034 0.000 1.762 219 c CB -0.234 42.254 42.510 -0.037 0.000 2.365 219 c HN 0.452 nan 8.230 nan 0.000 0.527 220 S N 4.489 120.152 115.700 -0.062 0.000 2.647 220 S HA 0.408 4.878 4.470 0.000 0.000 0.300 220 S C -0.650 173.889 174.600 -0.102 0.000 1.129 220 S CA -0.466 57.688 58.200 -0.075 0.000 1.029 220 S CB 1.603 64.757 63.200 -0.075 0.000 1.007 220 S HN 0.679 nan 8.310 nan 0.000 0.484 221 V N 4.432 124.298 119.914 -0.080 0.000 2.439 221 V HA 0.091 4.211 4.120 0.000 0.000 0.271 221 V C 1.120 177.160 176.094 -0.091 0.000 1.040 221 V CA 0.126 62.378 62.300 -0.080 0.000 1.002 221 V CB 0.864 32.653 31.823 -0.056 0.000 1.000 221 V HN 0.843 nan 8.190 nan 0.000 0.477 222 V N 4.337 124.179 119.914 -0.121 0.000 2.500 222 V HA 0.349 4.470 4.120 0.000 0.000 0.243 222 V C 1.109 177.175 176.094 -0.047 0.000 1.039 222 V CA 1.613 63.853 62.300 -0.099 0.000 1.053 222 V CB 0.024 31.746 31.823 -0.167 0.000 0.695 222 V HN 0.970 nan 8.190 nan 0.000 0.463 223 G N -0.783 107.977 108.800 -0.068 0.000 2.646 223 G HA2 0.451 4.411 3.960 0.000 0.000 0.291 223 G HA3 0.451 4.411 3.960 0.000 0.000 0.291 223 G C -1.529 173.309 174.900 -0.102 0.000 1.445 223 G CA -0.644 44.402 45.100 -0.089 0.000 0.814 223 G HN 0.046 nan 8.290 nan 0.000 0.495 224 K N 0.343 120.677 120.400 -0.109 0.000 2.205 224 K HA 0.563 4.883 4.320 0.000 0.000 0.279 224 K C -0.288 176.228 176.600 -0.141 0.000 1.027 224 K CA -0.510 55.725 56.287 -0.086 0.000 0.932 224 K CB 1.326 33.785 32.500 -0.068 0.000 1.032 224 K HN 0.201 nan 8.250 nan 0.000 0.466 225 V N 6.877 126.738 119.914 -0.087 0.000 2.432 225 V HA 0.133 4.253 4.120 0.000 0.000 0.271 225 V C 0.808 176.836 176.094 -0.110 0.000 1.046 225 V CA -0.222 61.971 62.300 -0.177 0.000 0.945 225 V CB 0.706 32.448 31.823 -0.134 0.000 0.992 225 V HN 0.799 nan 8.190 nan 0.000 0.471 226 I N 1.887 122.336 120.570 -0.202 0.000 3.947 226 I HA 0.849 5.020 4.170 0.000 0.000 0.327 226 I C 0.231 176.276 176.117 -0.121 0.000 1.519 226 I CA -0.172 61.054 61.300 -0.123 0.000 1.122 226 I CB 0.482 38.403 38.000 -0.132 0.000 1.146 226 I HN 0.554 nan 8.210 nan 0.000 0.442 227 A N 0.376 123.096 122.820 -0.166 0.000 2.571 227 A HA 0.723 5.043 4.320 0.000 0.000 0.296 227 A C -1.087 176.461 177.584 -0.059 0.000 1.005 227 A CA -0.272 51.719 52.037 -0.077 0.000 0.682 227 A CB 1.208 20.153 19.000 -0.091 0.000 1.292 227 A HN 0.160 nan 8.150 nan 0.000 0.420 228 S N 0.036 115.816 115.700 0.134 0.000 2.562 228 S HA 0.682 5.152 4.470 0.000 0.000 0.274 228 S C -1.337 173.386 174.600 0.206 0.000 1.160 228 S CA 0.150 58.461 58.200 0.184 0.000 0.933 228 S CB 0.995 64.355 63.200 0.267 0.000 1.100 228 S HN 1.519 nan 8.310 nan 0.000 0.468 229 Q N 2.499 122.409 119.800 0.184 0.000 2.482 229 Q HA 0.568 4.908 4.340 0.000 0.000 0.286 229 Q C -1.600 174.429 176.000 0.049 0.000 1.007 229 Q CA -1.058 54.830 55.803 0.141 0.000 0.801 229 Q CB 0.803 29.645 28.738 0.174 0.000 1.455 229 Q HN 0.566 nan 8.270 nan 0.000 0.398 230 W N 1.904 123.308 121.300 0.173 0.000 2.215 230 W HA 0.411 5.072 4.660 0.000 0.000 0.342 230 W C -1.971 174.621 176.519 0.122 0.000 1.237 230 W CA -1.087 56.334 57.345 0.127 0.000 1.283 230 W CB 0.281 29.798 29.460 0.095 0.000 1.131 230 W HN 0.463 nan 8.180 nan 0.000 0.606 231 P HA 0.028 nan 4.420 nan 0.000 0.276 231 P C 0.231 177.685 177.300 0.256 0.000 1.244 231 P CA -0.042 63.148 63.100 0.149 0.000 0.801 231 P CB 1.080 32.822 31.700 0.071 0.000 1.006 232 E N 0.872 121.186 120.200 0.190 0.000 2.110 232 E HA -0.252 4.099 4.350 0.000 0.000 0.193 232 E C 0.986 177.725 176.600 0.231 0.000 0.988 232 E CA 1.268 57.826 56.400 0.263 0.000 0.804 232 E CB -0.532 29.235 29.700 0.112 0.000 0.745 232 E HN 0.278 nan 8.360 nan 0.000 0.458 233 E N 1.006 121.271 120.200 0.108 0.000 2.147 233 E HA -0.194 4.156 4.350 0.000 0.000 0.199 233 E C 2.104 178.706 176.600 0.004 0.000 1.005 233 E CA 2.025 58.457 56.400 0.052 0.000 0.810 233 E CB -0.863 28.852 29.700 0.025 0.000 0.736 233 E HN 0.347 nan 8.360 nan 0.000 0.460 234 T N 0.612 115.128 114.554 -0.064 0.000 2.649 234 T HA -0.213 4.137 4.350 0.000 0.000 0.268 234 T C 0.530 174.953 174.700 -0.461 0.000 1.036 234 T CA 1.417 63.301 62.100 -0.360 0.000 1.157 234 T CB -0.496 67.947 68.868 -0.708 0.000 0.861 234 T HN 0.117 nan 8.240 nan 0.000 0.445 235 F N 2.276 122.198 119.950 -0.047 0.000 2.626 235 F HA 0.515 5.043 4.527 0.000 0.000 0.353 235 F C 1.531 177.308 175.800 -0.039 0.000 1.230 235 F CA -0.679 57.288 58.000 -0.056 0.000 1.298 235 F CB -1.069 37.904 39.000 -0.045 0.000 1.670 235 F HN 0.313 nan 8.300 nan 0.000 0.633 236 G N 0.000 108.830 108.800 0.050 0.000 5.446 236 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G CA 0.000 45.121 45.100 0.035 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925