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_C 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 0.000 177.570 177.584 -0.023 0.000 1.274 136 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 136 A CB 0.000 18.967 19.000 -0.056 0.000 0.831 137 S N 1.332 117.017 115.700 -0.024 0.000 2.580 137 S HA 0.205 4.676 4.470 0.001 0.000 0.266 137 S C 0.321 174.929 174.600 0.013 0.000 1.354 137 S CA 0.493 58.692 58.200 -0.002 0.000 1.008 137 S CB 0.422 63.623 63.200 0.001 0.000 0.898 137 S HN 0.576 nan 8.310 nan 0.000 0.555 138 D N 0.700 121.115 120.400 0.026 0.000 2.378 138 D HA -0.013 4.627 4.640 0.001 0.000 0.227 138 D C 1.569 177.903 176.300 0.057 0.000 1.012 138 D CA 1.157 55.181 54.000 0.039 0.000 0.905 138 D CB -0.222 40.599 40.800 0.034 0.000 0.895 138 D HN 0.698 nan 8.370 nan 0.000 0.532 139 S N -0.541 115.196 115.700 0.061 0.000 2.524 139 S HA 0.329 4.799 4.470 0.001 0.000 0.215 139 S C 1.073 175.780 174.600 0.177 0.000 0.986 139 S CA -0.468 57.793 58.200 0.103 0.000 0.911 139 S CB 0.415 63.668 63.200 0.088 0.000 0.805 139 S HN 0.169 nan 8.310 nan 0.000 0.501 140 A N 1.934 124.802 122.820 0.080 0.000 2.466 140 A HA 0.548 4.869 4.320 0.001 0.000 0.238 140 A C -0.114 177.525 177.584 0.092 0.000 1.074 140 A CA -0.232 51.790 52.037 -0.024 0.000 0.774 140 A CB -0.357 18.550 19.000 -0.155 0.000 1.015 140 A HN 0.891 nan 8.150 nan 0.000 0.498 141 F N -2.451 117.411 119.950 -0.146 0.000 2.631 141 F HA 0.705 5.232 4.527 0.000 0.000 0.308 141 F C -1.303 174.388 175.800 -0.181 0.000 1.097 141 F CA -1.776 56.179 58.000 -0.075 0.000 0.952 141 F CB 0.679 39.688 39.000 0.015 0.000 1.307 141 F HN 0.546 nan 8.300 nan 0.000 0.450 142 W N 2.715 124.080 121.300 0.110 0.000 2.381 142 W HA 0.778 5.439 4.660 0.001 0.000 0.329 142 W C -0.953 175.615 176.519 0.082 0.000 1.157 142 W CA -0.535 56.806 57.345 -0.007 0.000 1.240 142 W CB 1.478 30.935 29.460 -0.005 0.000 1.199 142 W HN 0.461 nan 8.180 nan 0.000 0.579 143 L N 1.522 122.869 121.223 0.208 0.000 2.434 143 L HA 0.330 4.670 4.340 0.001 0.000 0.260 143 L C -0.472 176.423 176.870 0.042 0.000 0.983 143 L CA -1.174 53.745 54.840 0.131 0.000 0.820 143 L CB 2.355 44.437 42.059 0.039 0.000 1.361 143 L HN 0.360 nan 8.230 nan 0.000 0.410 144 E N 1.452 121.673 120.200 0.035 0.000 2.174 144 E HA 0.321 4.671 4.350 0.001 0.000 0.282 144 E C -1.034 175.527 176.600 -0.066 0.000 0.992 144 E CA -0.676 55.718 56.400 -0.010 0.000 0.803 144 E CB 1.893 31.608 29.700 0.024 0.000 1.090 144 E HN 0.304 nan 8.360 nan 0.000 0.396 145 V N 4.876 124.710 119.914 -0.133 0.000 2.599 145 V HA -0.046 4.074 4.120 0.001 0.000 0.300 145 V C -0.061 176.021 176.094 -0.019 0.000 1.034 145 V CA 0.880 63.102 62.300 -0.130 0.000 1.115 145 V CB 0.702 32.449 31.823 -0.127 0.000 0.934 145 V HN 0.725 nan 8.190 nan 0.000 0.485 146 E N 4.048 124.262 120.200 0.023 0.000 2.518 146 E HA 0.610 4.960 4.350 0.001 0.000 0.240 146 E C 0.149 176.796 176.600 0.078 0.000 0.996 146 E CA -0.101 56.333 56.400 0.056 0.000 0.768 146 E CB 1.604 31.342 29.700 0.064 0.000 1.329 146 E HN 0.980 nan 8.360 nan 0.000 0.408 147 G N 1.787 110.634 108.800 0.079 0.000 2.351 147 G HA2 -0.119 3.841 3.960 0.001 0.000 0.353 147 G HA3 -0.119 3.841 3.960 0.001 0.000 0.353 147 G C -0.686 174.244 174.900 0.050 0.000 1.358 147 G CA -0.984 44.168 45.100 0.086 0.000 0.995 147 G HN 0.494 nan 8.290 nan 0.000 0.611 148 N N -0.140 118.572 118.700 0.019 0.000 2.238 148 N HA 0.129 4.869 4.740 0.001 0.000 0.222 148 N C 2.003 177.254 175.510 -0.433 0.000 1.133 148 N CA 0.397 53.406 53.050 -0.069 0.000 0.854 148 N CB 0.733 39.268 38.487 0.080 0.000 1.041 148 N HN 0.587 nan 8.380 nan 0.000 0.510 149 S N 0.468 115.783 115.700 -0.642 0.000 2.423 149 S HA -0.004 4.466 4.470 0.001 0.000 0.231 149 S C 1.363 175.708 174.600 -0.425 0.000 1.014 149 S CA 0.699 58.327 58.200 -0.954 0.000 0.965 149 S CB 0.018 62.883 63.200 -0.558 0.000 0.785 149 S HN 0.173 nan 8.310 nan 0.000 0.495 150 M N 2.219 121.698 119.600 -0.202 0.000 2.673 150 M HA 0.309 4.790 4.480 0.001 0.000 0.334 150 M C -0.584 175.680 176.300 -0.060 0.000 1.211 150 M CA 0.221 55.456 55.300 -0.109 0.000 0.962 150 M CB -0.011 32.564 32.600 -0.042 0.000 1.343 150 M HN 0.071 nan 8.290 nan 0.000 0.511 151 T N 1.370 115.869 114.554 -0.091 0.000 2.832 151 T HA 0.581 4.932 4.350 0.001 0.000 0.313 151 T C 0.558 175.219 174.700 -0.066 0.000 1.035 151 T CA -0.310 61.753 62.100 -0.062 0.000 0.950 151 T CB 0.930 69.790 68.868 -0.015 0.000 0.984 151 T HN 0.402 nan 8.240 nan 0.000 0.486 152 A N 5.553 128.314 122.820 -0.099 0.000 2.507 152 A HA 0.430 4.751 4.320 0.001 0.000 0.235 152 A C -2.148 175.414 177.584 -0.037 0.000 1.070 152 A CA -1.009 50.983 52.037 -0.075 0.000 0.768 152 A CB -0.335 18.599 19.000 -0.110 0.000 1.011 152 A HN 0.455 nan 8.150 nan 0.000 0.502 153 P HA 0.182 nan 4.420 nan 0.000 0.271 153 P C -0.211 177.084 177.300 -0.008 0.000 1.220 153 P CA 0.159 63.256 63.100 -0.004 0.000 0.768 153 P CB 0.350 32.050 31.700 0.000 0.000 0.848 154 T N 3.126 117.680 114.554 -0.000 0.000 2.656 154 T HA 0.220 4.570 4.350 0.001 0.000 0.258 154 T C 0.838 175.535 174.700 -0.004 0.000 1.020 154 T CA 1.543 63.643 62.100 0.000 0.000 1.191 154 T CB -1.108 67.764 68.868 0.006 0.000 1.004 154 T HN 0.888 nan 8.240 nan 0.000 0.498 155 G N 2.766 111.562 108.800 -0.008 0.000 2.929 155 G HA2 0.260 4.220 3.960 0.001 0.000 0.335 155 G HA3 0.260 4.220 3.960 0.001 0.000 0.335 155 G C -0.115 174.777 174.900 -0.013 0.000 1.054 155 G CA -0.214 44.881 45.100 -0.008 0.000 1.067 155 G HN 2.075 nan 8.290 nan 0.000 0.472 156 S N -0.512 115.176 115.700 -0.021 0.000 2.925 156 S HA 0.567 5.037 4.470 0.001 0.000 0.262 156 S C -0.920 173.651 174.600 -0.049 0.000 0.725 156 S CA -0.208 57.976 58.200 -0.026 0.000 0.871 156 S CB 0.338 63.523 63.200 -0.024 0.000 1.096 156 S HN 2.221 nan 8.310 nan 0.000 0.551 157 K N 0.951 121.325 120.400 -0.044 0.000 2.536 157 K HA 0.895 5.215 4.320 0.001 0.000 0.269 157 K C -2.650 173.927 176.600 -0.038 0.000 0.965 157 K CA -1.733 54.507 56.287 -0.078 0.000 0.860 157 K CB 0.590 33.054 32.500 -0.059 0.000 1.423 157 K HN 0.472 nan 8.250 nan 0.000 0.438 158 P HA 0.204 nan 4.420 nan 0.000 0.333 158 P C -0.734 176.246 177.300 -0.533 0.000 1.343 158 P CA -0.506 62.386 63.100 -0.345 0.000 0.761 158 P CB 0.372 31.776 31.700 -0.493 0.000 1.701 159 S N -2.195 112.892 115.700 -1.022 0.000 2.669 159 S HA 0.453 4.923 4.470 0.001 0.000 0.304 159 S C -2.074 171.896 174.600 -1.049 0.000 1.021 159 S CA -0.712 57.002 58.200 -0.811 0.000 0.854 159 S CB -0.448 62.545 63.200 -0.344 0.000 1.048 159 S HN 0.240 nan 8.310 nan 0.000 0.452 160 F N 3.556 123.431 119.950 -0.124 0.000 2.686 160 F HA 0.401 4.928 4.527 -0.000 0.000 0.365 160 F C -2.414 173.333 175.800 -0.088 0.000 1.196 160 F CA -1.657 56.272 58.000 -0.119 0.000 1.198 160 F CB 1.246 40.251 39.000 0.008 0.000 1.454 160 F HN 0.264 nan 8.300 nan 0.000 0.539 161 P HA -0.055 nan 4.420 nan 0.000 0.269 161 P C -0.310 177.010 177.300 0.033 0.000 1.217 161 P CA -0.131 63.004 63.100 0.058 0.000 0.783 161 P CB 0.678 32.492 31.700 0.189 0.000 0.898 162 D N 0.403 120.854 120.400 0.084 0.000 2.434 162 D HA 0.284 4.925 4.640 0.001 0.000 0.252 162 D C 1.234 177.599 176.300 0.109 0.000 1.185 162 D CA 1.610 55.656 54.000 0.076 0.000 0.886 162 D CB -0.479 40.374 40.800 0.089 0.000 1.148 162 D HN 0.575 nan 8.370 nan 0.000 0.483 163 G N 3.301 112.132 108.800 0.051 0.000 2.797 163 G HA2 -0.199 3.761 3.960 0.001 0.000 0.195 163 G HA3 -0.199 3.761 3.960 0.001 0.000 0.195 163 G C 0.501 175.381 174.900 -0.032 0.000 1.026 163 G CA -0.064 45.107 45.100 0.118 0.000 0.759 163 G HN 0.516 nan 8.290 nan 0.000 0.475 164 M N 1.108 120.497 119.600 -0.351 0.000 2.207 164 M HA 0.498 4.978 4.480 0.001 0.000 0.311 164 M C 0.040 176.212 176.300 -0.213 0.000 1.127 164 M CA 0.118 55.111 55.300 -0.512 0.000 1.181 164 M CB 0.438 32.620 32.600 -0.696 0.000 1.409 164 M HN 0.102 nan 8.290 nan 0.000 0.461 165 L N 2.037 123.184 121.223 -0.126 0.000 2.334 165 L HA 0.684 5.025 4.340 0.001 0.000 0.272 165 L C -0.293 176.650 176.870 0.121 0.000 1.020 165 L CA -0.536 54.346 54.840 0.070 0.000 0.812 165 L CB 1.632 43.755 42.059 0.107 0.000 1.264 165 L HN 0.587 nan 8.230 nan 0.000 0.439 166 I N -0.088 120.519 120.570 0.063 0.000 2.722 166 I HA 0.495 4.665 4.170 0.001 0.000 0.295 166 I C -1.377 174.337 176.117 -0.672 0.000 1.161 166 I CA -1.072 60.023 61.300 -0.341 0.000 1.032 166 I CB 2.301 39.889 38.000 -0.686 0.000 1.244 166 I HN 0.310 nan 8.210 nan 0.000 0.421 167 L N 6.483 127.073 121.223 -1.056 0.000 2.255 167 L HA 0.520 4.860 4.340 0.001 0.000 0.289 167 L C -0.680 175.686 176.870 -0.841 0.000 1.046 167 L CA -0.293 53.764 54.840 -1.306 0.000 0.816 167 L CB 1.312 42.512 42.059 -1.431 0.000 1.197 167 L HN 0.512 nan 8.230 nan 0.000 0.427 168 V N 4.903 124.251 119.914 -0.943 0.000 2.333 168 V HA 0.312 4.433 4.120 0.001 0.000 0.274 168 V C -0.188 175.435 176.094 -0.784 0.000 1.028 168 V CA -0.673 61.101 62.300 -0.875 0.000 0.851 168 V CB 1.139 32.265 31.823 -1.162 0.000 1.000 168 V HN 0.672 nan 8.190 nan 0.000 0.456 169 D N 7.247 127.388 120.400 -0.432 0.000 2.443 169 D HA 0.321 4.961 4.640 0.001 0.000 0.221 169 D C -1.830 174.395 176.300 -0.125 0.000 1.097 169 D CA -1.971 51.879 54.000 -0.249 0.000 0.865 169 D CB 2.454 43.143 40.800 -0.186 0.000 1.034 169 D HN 0.194 nan 8.370 nan 0.000 0.511 170 P HA -0.079 nan 4.420 nan 0.000 0.219 170 P C 0.636 177.948 177.300 0.020 0.000 1.146 170 P CA 0.898 64.030 63.100 0.054 0.000 0.808 170 P CB 0.368 32.165 31.700 0.162 0.000 0.779 171 E N -1.086 119.117 120.200 0.004 0.000 2.502 171 E HA -0.014 4.337 4.350 0.001 0.000 0.194 171 E C 0.401 176.990 176.600 -0.018 0.000 1.062 171 E CA 0.208 56.606 56.400 -0.002 0.000 0.867 171 E CB -0.034 29.667 29.700 0.000 0.000 0.888 171 E HN 0.483 nan 8.360 nan 0.000 0.510 172 Q N 0.291 120.071 119.800 -0.034 0.000 2.293 172 Q HA 0.486 4.826 4.340 0.001 0.000 0.261 172 Q C -0.706 175.272 176.000 -0.036 0.000 0.960 172 Q CA -0.695 55.085 55.803 -0.038 0.000 0.882 172 Q CB 2.016 30.721 28.738 -0.054 0.000 1.275 172 Q HN 0.059 nan 8.270 nan 0.000 0.445 173 A N 2.034 124.836 122.820 -0.029 0.000 2.483 173 A HA 0.256 4.576 4.320 0.001 0.000 0.238 173 A C -0.147 177.415 177.584 -0.037 0.000 1.070 173 A CA -0.277 51.743 52.037 -0.028 0.000 0.770 173 A CB 0.396 19.381 19.000 -0.024 0.000 1.008 173 A HN 0.524 nan 8.150 nan 0.000 0.497 174 V N 4.297 124.189 119.914 -0.038 0.000 2.294 174 V HA 0.209 4.329 4.120 0.001 0.000 0.272 174 V C -0.011 176.053 176.094 -0.051 0.000 1.027 174 V CA -0.563 61.708 62.300 -0.049 0.000 0.823 174 V CB 0.512 32.307 31.823 -0.047 0.000 1.030 174 V HN 0.917 nan 8.190 nan 0.000 0.457 175 E N 5.346 125.512 120.200 -0.058 0.000 2.345 175 E HA 0.368 4.718 4.350 0.001 0.000 0.259 175 E C -2.446 174.109 176.600 -0.074 0.000 1.117 175 E CA -2.306 54.060 56.400 -0.056 0.000 0.913 175 E CB 0.611 30.280 29.700 -0.052 0.000 1.057 175 E HN 0.330 nan 8.360 nan 0.000 0.432 176 P HA 0.065 nan 4.420 nan 0.000 0.269 176 P C 0.567 177.800 177.300 -0.111 0.000 1.209 176 P CA 0.962 64.019 63.100 -0.073 0.000 0.776 176 P CB 0.435 32.108 31.700 -0.045 0.000 0.876 177 G N 0.934 109.640 108.800 -0.158 0.000 2.176 177 G HA2 -0.183 3.777 3.960 0.001 0.000 0.253 177 G HA3 -0.183 3.777 3.960 0.001 0.000 0.253 177 G C -0.142 174.519 174.900 -0.398 0.000 0.979 177 G CA -0.224 44.736 45.100 -0.234 0.000 0.641 177 G HN 0.507 nan 8.290 nan 0.000 0.530 178 D N -0.114 120.085 120.400 -0.334 0.000 2.225 178 D HA 0.631 5.271 4.640 0.001 0.000 0.249 178 D C 0.434 176.473 176.300 -0.435 0.000 1.052 178 D CA -0.214 53.574 54.000 -0.354 0.000 0.909 178 D CB 0.559 41.261 40.800 -0.164 0.000 1.186 178 D HN 0.122 nan 8.370 nan 0.000 0.431 179 F N 0.705 120.623 119.950 -0.053 0.000 2.375 179 F HA 0.461 4.989 4.527 0.002 0.000 0.333 179 F C 0.862 176.619 175.800 -0.072 0.000 1.104 179 F CA -0.435 57.507 58.000 -0.095 0.000 1.149 179 F CB 0.829 39.766 39.000 -0.105 0.000 1.190 179 F HN 0.378 nan 8.300 nan 0.000 0.533 180 C N 1.589 120.962 119.300 0.121 0.000 3.314 180 C HA 0.709 5.169 4.460 0.001 0.000 0.344 180 C C -1.512 173.526 174.990 0.080 0.000 1.461 180 C CA -1.137 57.913 59.018 0.053 0.000 1.249 180 C CB 1.288 29.020 27.740 -0.014 0.000 1.632 180 C HN 0.603 nan 8.230 nan 0.000 0.452 181 I N 2.322 122.857 120.570 -0.059 0.000 2.382 181 I HA 0.642 4.812 4.170 0.001 0.000 0.285 181 I C 0.544 176.576 176.117 -0.142 0.000 1.007 181 I CA -0.010 61.173 61.300 -0.194 0.000 1.142 181 I CB 0.764 38.479 38.000 -0.475 0.000 1.289 181 I HN 1.145 nan 8.210 nan 0.000 0.453 182 A N 7.016 129.795 122.820 -0.068 0.000 2.354 182 A HA 0.854 5.175 4.320 0.001 0.000 0.321 182 A C -0.331 177.318 177.584 0.108 0.000 1.125 182 A CA -0.771 51.280 52.037 0.022 0.000 0.799 182 A CB 1.714 20.733 19.000 0.031 0.000 1.293 182 A HN 0.686 nan 8.150 nan 0.000 0.452 183 R N 0.697 121.292 120.500 0.158 0.000 2.445 183 R HA 0.672 5.012 4.340 0.001 0.000 0.308 183 R C -1.663 174.714 176.300 0.128 0.000 0.961 183 R CA -0.414 55.816 56.100 0.215 0.000 0.862 183 R CB 0.925 31.365 30.300 0.234 0.000 1.144 183 R HN 0.676 nan 8.270 nan 0.000 0.447 184 L N 4.707 126.003 121.223 0.121 0.000 2.305 184 L HA 0.447 4.787 4.340 0.001 0.000 0.284 184 L C 1.052 177.962 176.870 0.066 0.000 1.013 184 L CA -0.104 54.786 54.840 0.082 0.000 0.819 184 L CB 1.885 43.993 42.059 0.082 0.000 1.227 184 L HN 1.082 nan 8.230 nan 0.000 0.417 185 G N 2.550 111.379 108.800 0.048 0.000 2.900 185 G HA2 -0.262 3.698 3.960 0.001 0.000 0.223 185 G HA3 -0.262 3.698 3.960 0.001 0.000 0.223 185 G C 0.776 175.694 174.900 0.030 0.000 1.293 185 G CA 0.266 45.387 45.100 0.035 0.000 0.792 185 G HN 1.282 nan 8.290 nan 0.000 0.527 186 G N -1.219 107.602 108.800 0.036 0.000 3.509 186 G HA2 0.166 4.126 3.960 0.001 0.000 0.220 186 G HA3 0.166 4.126 3.960 0.001 0.000 0.220 186 G C 0.340 175.243 174.900 0.006 0.000 0.951 186 G CA 0.956 46.070 45.100 0.023 0.000 0.844 186 G HN 0.691 nan 8.290 nan 0.000 0.568 187 D N 0.235 120.640 120.400 0.007 0.000 2.480 187 D HA 0.191 4.831 4.640 0.001 0.000 0.243 187 D C 0.256 176.556 176.300 -0.000 0.000 1.120 187 D CA -0.076 53.906 54.000 -0.029 0.000 0.835 187 D CB 0.644 41.426 40.800 -0.031 0.000 1.204 187 D HN 0.153 nan 8.370 nan 0.000 0.513 188 E N 0.922 121.161 120.200 0.066 0.000 2.166 188 E HA 0.115 4.465 4.350 0.001 0.000 0.279 188 E C -0.611 176.144 176.600 0.258 0.000 1.095 188 E CA 0.006 56.481 56.400 0.126 0.000 0.888 188 E CB 0.445 30.210 29.700 0.110 0.000 1.041 188 E HN 0.258 nan 8.360 nan 0.000 0.414 189 F N 1.778 121.762 119.950 0.057 0.000 2.411 189 F HA 0.139 4.666 4.527 0.001 0.000 0.350 189 F C 0.873 176.726 175.800 0.089 0.000 1.114 189 F CA -0.245 57.798 58.000 0.072 0.000 1.135 189 F CB 1.395 40.437 39.000 0.070 0.000 1.120 189 F HN 0.161 nan 8.300 nan 0.000 0.495 190 T N 5.968 120.617 114.554 0.157 0.000 2.876 190 T HA 0.355 4.705 4.350 0.001 0.000 0.289 190 T C -1.374 173.382 174.700 0.093 0.000 1.014 190 T CA -0.439 61.733 62.100 0.120 0.000 0.986 190 T CB 0.947 69.882 68.868 0.111 0.000 1.021 190 T HN 0.458 nan 8.240 nan 0.000 0.458 191 F N 5.983 125.892 119.950 -0.068 0.000 2.311 191 F HA 0.596 5.124 4.527 0.001 0.000 0.371 191 F C -0.139 175.638 175.800 -0.039 0.000 1.083 191 F CA -0.717 57.220 58.000 -0.105 0.000 1.113 191 F CB 0.214 39.131 39.000 -0.138 0.000 1.349 191 F HN 0.300 nan 8.300 nan 0.000 0.470 192 K N 3.994 124.262 120.400 -0.219 0.000 2.399 192 K HA 0.341 4.661 4.320 0.001 0.000 0.260 192 K C -1.468 175.058 176.600 -0.124 0.000 1.049 192 K CA -1.207 54.941 56.287 -0.232 0.000 0.890 192 K CB 2.103 34.561 32.500 -0.071 0.000 1.430 192 K HN 0.438 nan 8.250 nan 0.000 0.459 193 K N 1.788 122.165 120.400 -0.038 0.000 2.234 193 K HA 0.268 4.589 4.320 0.001 0.000 0.277 193 K C -0.587 175.965 176.600 -0.080 0.000 1.038 193 K CA -0.478 55.770 56.287 -0.064 0.000 0.888 193 K CB 0.720 33.191 32.500 -0.047 0.000 1.091 193 K HN 0.517 nan 8.250 nan 0.000 0.467 194 L N 7.409 128.569 121.223 -0.106 0.000 2.360 194 L HA 0.356 4.696 4.340 0.001 0.000 0.276 194 L C -0.418 176.419 176.870 -0.055 0.000 1.121 194 L CA -0.095 54.712 54.840 -0.054 0.000 0.845 194 L CB 0.312 42.337 42.059 -0.057 0.000 1.143 194 L HN 0.670 nan 8.230 nan 0.000 0.452 195 I N 1.946 122.526 120.570 0.015 0.000 3.264 195 I HA 0.648 4.818 4.170 0.001 0.000 0.315 195 I C -1.223 174.952 176.117 0.097 0.000 1.154 195 I CA -1.161 60.157 61.300 0.030 0.000 0.962 195 I CB 2.159 40.176 38.000 0.028 0.000 1.265 195 I HN 0.456 nan 8.210 nan 0.000 0.463 196 R N 1.878 122.429 120.500 0.086 0.000 2.483 196 R HA 0.459 4.799 4.340 0.001 0.000 0.303 196 R C -1.913 174.464 176.300 0.129 0.000 0.987 196 R CA -0.540 55.625 56.100 0.110 0.000 0.881 196 R CB 1.749 32.074 30.300 0.041 0.000 1.177 196 R HN 0.800 nan 8.270 nan 0.000 0.451 197 D N -0.093 120.447 120.400 0.234 0.000 2.649 197 D HA 0.197 4.837 4.640 0.001 0.000 0.249 197 D C -0.368 176.042 176.300 0.183 0.000 1.112 197 D CA -0.233 53.870 54.000 0.171 0.000 0.850 197 D CB 1.287 42.151 40.800 0.107 0.000 1.399 197 D HN 0.416 nan 8.370 nan 0.000 0.503 198 S N 2.486 118.244 115.700 0.097 0.000 3.427 198 S HA -0.113 4.357 4.470 0.001 0.000 0.373 198 S C 1.327 175.967 174.600 0.066 0.000 0.973 198 S CA 1.212 59.456 58.200 0.074 0.000 1.218 198 S CB -1.552 61.695 63.200 0.078 0.000 0.912 198 S HN 1.206 nan 8.310 nan 0.000 0.483 199 G N -0.873 107.957 108.800 0.050 0.000 2.234 199 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 199 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 199 G C -0.169 174.728 174.900 -0.005 0.000 0.987 199 G CA 0.757 45.869 45.100 0.020 0.000 0.625 199 G HN 0.850 nan 8.290 nan 0.000 0.532 200 Q N 0.330 120.136 119.800 0.009 0.000 2.266 200 Q HA 0.677 5.018 4.340 0.001 0.000 0.261 200 Q C -0.117 175.783 176.000 -0.168 0.000 0.985 200 Q CA -0.679 55.039 55.803 -0.142 0.000 0.873 200 Q CB 1.979 30.553 28.738 -0.273 0.000 1.306 200 Q HN 0.407 nan 8.270 nan 0.000 0.447 201 V N 4.610 124.347 119.914 -0.294 0.000 2.481 201 V HA 0.540 4.660 4.120 0.001 0.000 0.286 201 V C -0.700 175.178 176.094 -0.359 0.000 1.042 201 V CA -0.270 61.922 62.300 -0.180 0.000 0.928 201 V CB 0.502 32.255 31.823 -0.116 0.000 0.986 201 V HN 0.666 nan 8.190 nan 0.000 0.462 202 F N 3.510 123.450 119.950 -0.018 0.000 2.588 202 F HA 0.595 5.120 4.527 -0.003 0.000 0.314 202 F C -0.159 175.629 175.800 -0.020 0.000 1.069 202 F CA -0.828 57.165 58.000 -0.013 0.000 0.931 202 F CB 1.807 40.801 39.000 -0.009 0.000 1.260 202 F HN 0.160 nan 8.300 nan 0.000 0.465 203 L N 2.664 124.002 121.223 0.192 0.000 2.255 203 L HA 0.399 4.739 4.340 0.001 0.000 0.289 203 L C -0.355 176.572 176.870 0.095 0.000 1.046 203 L CA -0.355 54.541 54.840 0.095 0.000 0.816 203 L CB 1.208 43.307 42.059 0.066 0.000 1.197 203 L HN 0.625 nan 8.230 nan 0.000 0.427 204 Q N 6.916 126.745 119.800 0.049 0.000 2.245 204 Q HA 0.512 4.852 4.340 0.001 0.000 0.256 204 Q C -2.545 173.451 176.000 -0.007 0.000 0.942 204 Q CA -1.797 54.018 55.803 0.021 0.000 0.896 204 Q CB 2.429 31.166 28.738 -0.003 0.000 1.272 204 Q HN 0.250 nan 8.270 nan 0.000 0.442 205 P HA 0.133 nan 4.420 nan 0.000 0.286 205 P C -0.029 177.247 177.300 -0.041 0.000 1.261 205 P CA -0.292 62.776 63.100 -0.054 0.000 0.821 205 P CB 1.247 32.929 31.700 -0.030 0.000 1.013 206 L N 0.847 122.028 121.223 -0.069 0.000 2.610 206 L HA 0.077 4.417 4.340 0.001 0.000 0.232 206 L C 1.138 177.977 176.870 -0.051 0.000 1.149 206 L CA 0.581 55.398 54.840 -0.037 0.000 0.872 206 L CB -0.437 41.589 42.059 -0.056 0.000 0.992 206 L HN 0.442 nan 8.230 nan 0.000 0.447 207 N N 0.242 118.897 118.700 -0.076 0.000 2.469 207 N HA 0.169 4.909 4.740 0.001 0.000 0.253 207 N C -1.917 173.643 175.510 0.083 0.000 0.970 207 N CA -1.822 51.215 53.050 -0.023 0.000 0.940 207 N CB 1.899 40.310 38.487 -0.127 0.000 1.128 207 N HN -0.213 nan 8.380 nan 0.000 0.503 208 P HA -0.180 nan 4.420 nan 0.000 0.216 208 P C 1.000 178.367 177.300 0.111 0.000 1.157 208 P CA 1.470 64.613 63.100 0.072 0.000 0.880 208 P CB 0.341 32.066 31.700 0.043 0.000 0.791 209 Q N -2.289 117.602 119.800 0.150 0.000 2.297 209 Q HA -0.160 4.180 4.340 0.001 0.000 0.208 209 Q C 0.078 176.138 176.000 0.100 0.000 0.981 209 Q CA 0.948 56.818 55.803 0.111 0.000 0.876 209 Q CB -0.391 28.406 28.738 0.099 0.000 0.921 209 Q HN 0.394 nan 8.270 nan 0.000 0.446 210 Y N 1.356 121.661 120.300 0.008 0.000 2.299 210 Y HA 0.182 4.732 4.550 -0.000 0.000 0.326 210 Y C -1.674 174.230 175.900 0.007 0.000 1.164 210 Y CA -3.071 55.036 58.100 0.012 0.000 1.234 210 Y CB 0.226 38.697 38.460 0.019 0.000 1.219 210 Y HN 0.035 nan 8.280 nan 0.000 0.497 211 P HA 0.044 nan 4.420 nan 0.000 0.271 211 P C -0.556 176.799 177.300 0.093 0.000 1.218 211 P CA -0.225 62.922 63.100 0.077 0.000 0.780 211 P CB 1.033 32.765 31.700 0.052 0.000 0.901 212 M N 3.205 122.837 119.600 0.053 0.000 2.291 212 M HA 0.461 4.941 4.480 0.001 0.000 0.324 212 M C 0.012 176.391 176.300 0.132 0.000 1.148 212 M CA -0.571 54.761 55.300 0.054 0.000 1.104 212 M CB 0.556 33.114 32.600 -0.069 0.000 1.483 212 M HN 0.411 nan 8.290 nan 0.000 0.467 213 I N 2.595 123.292 120.570 0.212 0.000 2.607 213 I HA 0.602 4.773 4.170 0.001 0.000 0.290 213 I C -2.841 173.446 176.117 0.283 0.000 1.129 213 I CA -2.279 59.156 61.300 0.226 0.000 1.042 213 I CB 2.595 40.675 38.000 0.133 0.000 1.242 213 I HN 0.446 nan 8.210 nan 0.000 0.421 214 P HA 0.149 nan 4.420 nan 0.000 0.276 214 P C -1.086 176.150 177.300 -0.108 0.000 1.235 214 P CA -0.246 62.761 63.100 -0.156 0.000 0.772 214 P CB 0.590 32.170 31.700 -0.199 0.000 0.871 215 c N 5.768 124.271 118.600 -0.161 0.000 2.239 215 c HA 0.441 5.011 4.570 0.001 0.000 0.325 215 c C 0.290 174.319 174.090 -0.100 0.000 1.231 215 c CA 0.027 56.306 56.329 -0.084 0.000 1.652 215 c CB -1.750 40.730 42.510 -0.051 0.000 2.284 215 c HN 0.565 nan 8.230 nan 0.000 0.499 216 N N 2.746 121.407 118.700 -0.065 0.000 2.698 216 N HA 0.190 4.931 4.740 0.001 0.000 0.186 216 N C 0.903 176.395 175.510 -0.031 0.000 1.712 216 N CA -0.351 52.664 53.050 -0.059 0.000 1.153 216 N CB -0.316 38.131 38.487 -0.067 0.000 2.112 216 N HN 0.497 nan 8.380 nan 0.000 0.308 217 E N 1.711 121.896 120.200 -0.024 0.000 1.997 217 E HA -0.081 4.270 4.350 0.001 0.000 0.201 217 E C 1.077 177.676 176.600 -0.002 0.000 1.011 217 E CA 1.670 58.063 56.400 -0.012 0.000 0.847 217 E CB -0.606 29.088 29.700 -0.010 0.000 0.787 217 E HN 0.523 nan 8.360 nan 0.000 0.472 218 S N -0.653 115.048 115.700 0.002 0.000 3.033 218 S HA 0.137 4.608 4.470 0.001 0.000 0.258 218 S C 0.146 174.759 174.600 0.020 0.000 1.207 218 S CA -0.365 57.843 58.200 0.013 0.000 1.248 218 S CB -0.747 62.462 63.200 0.015 0.000 0.932 218 S HN 0.285 nan 8.310 nan 0.000 0.472 219 c N 1.761 120.370 118.600 0.015 0.000 2.919 219 c HA 0.661 5.232 4.570 0.001 0.000 0.337 219 c C -0.190 173.912 174.090 0.020 0.000 1.039 219 c CA -0.478 55.863 56.329 0.021 0.000 1.373 219 c CB -0.021 42.493 42.510 0.007 0.000 1.843 219 c HN 0.577 nan 8.230 nan 0.000 0.493 220 S N 4.153 119.876 115.700 0.037 0.000 2.456 220 S HA 0.645 5.115 4.470 0.001 0.000 0.316 220 S C -0.311 174.318 174.600 0.048 0.000 1.089 220 S CA -0.314 57.908 58.200 0.037 0.000 1.101 220 S CB 1.102 64.328 63.200 0.043 0.000 0.995 220 S HN 0.706 nan 8.310 nan 0.000 0.468 221 V N 6.607 126.539 119.914 0.030 0.000 2.529 221 V HA 0.060 4.180 4.120 0.001 0.000 0.292 221 V C 1.206 177.325 176.094 0.042 0.000 1.028 221 V CA 0.232 62.546 62.300 0.023 0.000 1.074 221 V CB 1.218 33.043 31.823 0.002 0.000 0.958 221 V HN 0.895 nan 8.190 nan 0.000 0.481 222 V N 4.320 124.263 119.914 0.049 0.000 2.599 222 V HA 0.387 4.507 4.120 0.001 0.000 0.245 222 V C 1.019 177.151 176.094 0.062 0.000 1.046 222 V CA 1.481 63.839 62.300 0.097 0.000 1.065 222 V CB -0.102 31.823 31.823 0.170 0.000 0.703 222 V HN 1.032 nan 8.190 nan 0.000 0.464 223 G N -0.547 108.244 108.800 -0.015 0.000 2.466 223 G HA2 0.387 4.348 3.960 0.001 0.000 0.291 223 G HA3 0.387 4.348 3.960 0.001 0.000 0.291 223 G C -1.564 173.275 174.900 -0.102 0.000 1.460 223 G CA -0.709 44.356 45.100 -0.058 0.000 0.791 223 G HN 0.044 nan 8.290 nan 0.000 0.505 224 K N 0.459 120.791 120.400 -0.113 0.000 2.201 224 K HA 0.597 4.917 4.320 0.001 0.000 0.278 224 K C -0.248 176.258 176.600 -0.158 0.000 1.027 224 K CA -0.555 55.669 56.287 -0.104 0.000 0.909 224 K CB 1.454 33.905 32.500 -0.083 0.000 1.062 224 K HN 0.241 nan 8.250 nan 0.000 0.465 225 V N 7.102 126.953 119.914 -0.106 0.000 2.488 225 V HA 0.082 4.203 4.120 0.001 0.000 0.277 225 V C 1.044 177.061 176.094 -0.128 0.000 1.046 225 V CA -0.053 62.146 62.300 -0.169 0.000 0.986 225 V CB 0.747 32.536 31.823 -0.057 0.000 0.989 225 V HN 0.830 nan 8.190 nan 0.000 0.475 226 I N 1.864 122.304 120.570 -0.216 0.000 4.240 226 I HA 0.790 4.960 4.170 0.001 0.000 0.331 226 I C 0.411 176.447 176.117 -0.135 0.000 1.381 226 I CA -0.018 61.195 61.300 -0.145 0.000 1.136 226 I CB 0.600 38.504 38.000 -0.159 0.000 1.137 226 I HN 0.553 nan 8.210 nan 0.000 0.411 227 A N 0.550 123.244 122.820 -0.211 0.000 2.590 227 A HA 0.722 5.042 4.320 0.001 0.000 0.294 227 A C -1.039 176.458 177.584 -0.146 0.000 1.046 227 A CA -0.207 51.755 52.037 -0.125 0.000 0.684 227 A CB 1.411 20.352 19.000 -0.097 0.000 1.279 227 A HN 0.153 nan 8.150 nan 0.000 0.415 228 S N 0.092 115.812 115.700 0.033 0.000 2.566 228 S HA 0.702 5.173 4.470 0.001 0.000 0.273 228 S C -1.251 173.426 174.600 0.128 0.000 1.157 228 S CA -0.050 58.194 58.200 0.074 0.000 0.938 228 S CB 1.167 64.360 63.200 -0.012 0.000 1.087 228 S HN 1.424 nan 8.310 nan 0.000 0.474 229 Q N 2.125 121.998 119.800 0.120 0.000 2.534 229 Q HA 0.600 4.940 4.340 0.001 0.000 0.290 229 Q C -1.664 174.322 176.000 -0.023 0.000 0.991 229 Q CA -0.978 54.868 55.803 0.071 0.000 0.783 229 Q CB 0.738 29.563 28.738 0.145 0.000 1.470 229 Q HN 0.616 nan 8.270 nan 0.000 0.406 230 W N 1.999 123.383 121.300 0.140 0.000 2.202 230 W HA 0.388 5.048 4.660 0.001 0.000 0.332 230 W C -1.956 174.608 176.519 0.075 0.000 1.263 230 W CA -1.154 56.250 57.345 0.099 0.000 1.223 230 W CB 0.401 29.926 29.460 0.109 0.000 1.128 230 W HN 0.425 nan 8.180 nan 0.000 0.573 231 P HA -0.020 nan 4.420 nan 0.000 0.275 231 P C 0.374 177.784 177.300 0.183 0.000 1.228 231 P CA 0.136 63.299 63.100 0.105 0.000 0.786 231 P CB 1.094 32.823 31.700 0.048 0.000 0.927 232 E N 1.951 122.242 120.200 0.152 0.000 2.147 232 E HA -0.286 4.064 4.350 0.001 0.000 0.199 232 E C 0.866 177.603 176.600 0.228 0.000 1.005 232 E CA 1.598 58.143 56.400 0.243 0.000 0.810 232 E CB -0.603 29.165 29.700 0.113 0.000 0.736 232 E HN 0.387 nan 8.360 nan 0.000 0.460 233 E N 0.740 120.992 120.200 0.087 0.000 2.219 233 E HA -0.155 4.196 4.350 0.001 0.000 0.198 233 E C 1.989 178.556 176.600 -0.056 0.000 0.998 233 E CA 1.723 58.141 56.400 0.030 0.000 0.818 233 E CB -0.575 29.127 29.700 0.003 0.000 0.741 233 E HN 0.315 nan 8.360 nan 0.000 0.477 234 T N 0.197 114.642 114.554 -0.181 0.000 2.896 234 T HA -0.177 4.173 4.350 0.001 0.000 0.270 234 T C 0.552 174.770 174.700 -0.803 0.000 1.104 234 T CA 1.091 62.845 62.100 -0.575 0.000 1.115 234 T CB -0.301 68.009 68.868 -0.930 0.000 0.843 234 T HN 0.201 nan 8.240 nan 0.000 0.523 235 F N 0.420 120.344 119.950 -0.044 0.000 2.654 235 F HA 0.488 5.015 4.527 0.000 0.000 0.303 235 F C 1.521 177.299 175.800 -0.037 0.000 1.099 235 F CA -0.325 57.645 58.000 -0.049 0.000 1.270 235 F CB -0.019 38.958 39.000 -0.038 0.000 1.024 235 F HN 0.246 nan 8.300 nan 0.000 0.548 236 G N 0.000 108.838 108.800 0.063 0.000 5.446 236 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 236 G CA 0.000 45.125 45.100 0.041 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925