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 1kc2_1_A DATA FIRST_RESID 147 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSXXXXX DATA SEQUENCE XXLNVAHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.101 177.584 -0.804 0.000 1.274 147 A CA 0.000 51.849 52.037 -0.313 0.000 0.836 147 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 148 E N 0.372 120.217 120.200 -0.591 0.000 2.244 148 E HA 0.020 4.370 4.350 0.000 0.000 0.196 148 E C 1.222 177.509 176.600 -0.522 0.000 0.939 148 E CA 0.381 56.486 56.400 -0.492 0.000 0.884 148 E CB -0.086 29.462 29.700 -0.255 0.000 0.850 148 E HN 0.511 nan 8.360 nan 0.000 0.481 149 E N 0.961 120.880 120.200 -0.470 0.000 2.095 149 E HA -0.214 4.136 4.350 0.000 0.000 0.212 149 E C 1.915 178.430 176.600 -0.142 0.000 1.044 149 E CA 1.596 57.829 56.400 -0.280 0.000 0.857 149 E CB -0.365 29.257 29.700 -0.131 0.000 0.764 149 E HN 0.529 nan 8.360 nan 0.000 0.462 150 W N -0.774 120.585 121.300 0.098 0.000 3.047 150 W HA 0.059 4.719 4.660 -0.000 0.000 0.250 150 W C 0.538 177.260 176.519 0.339 0.000 1.314 150 W CA -0.692 56.724 57.345 0.119 0.000 1.540 150 W CB -0.640 28.791 29.460 -0.048 0.000 1.127 150 W HN -0.100 nan 8.180 nan 0.000 0.679 151 Y N 1.796 122.080 120.300 -0.027 0.000 2.452 151 Y HA 0.223 4.773 4.550 0.000 0.000 0.348 151 Y C -0.031 175.943 175.900 0.123 0.000 0.985 151 Y CA -1.459 56.703 58.100 0.103 0.000 1.214 151 Y CB -0.025 38.270 38.460 -0.274 0.000 1.136 151 Y HN -0.196 nan 8.280 nan 0.000 0.523 152 F N 3.740 123.445 119.950 -0.409 0.000 2.693 152 F HA 0.273 4.800 4.527 0.000 0.000 0.303 152 F C 1.650 177.154 175.800 -0.492 0.000 1.097 152 F CA 0.166 57.959 58.000 -0.345 0.000 1.330 152 F CB -0.295 38.609 39.000 -0.160 0.000 1.067 152 F HN 0.828 nan 8.300 nan 0.000 0.565 153 G N 0.594 108.807 108.800 -0.979 0.000 2.634 153 G HA2 -0.367 3.593 3.960 0.000 0.000 0.309 153 G HA3 -0.367 3.593 3.960 0.000 0.000 0.309 153 G C 0.793 175.587 174.900 -0.177 0.000 1.265 153 G CA 0.364 45.052 45.100 -0.685 0.000 0.998 153 G HN 0.558 nan 8.290 nan 0.000 0.551 154 K N 0.098 120.463 120.400 -0.058 0.000 2.121 154 K HA 0.677 4.997 4.320 0.000 0.000 0.235 154 K C 0.304 176.902 176.600 -0.004 0.000 1.200 154 K CA 0.647 56.929 56.287 -0.008 0.000 1.115 154 K CB -0.066 32.439 32.500 0.008 0.000 1.474 154 K HN 1.134 nan 8.250 nan 0.000 0.295 155 I N 0.066 120.640 120.570 0.008 0.000 2.603 155 I HA 0.420 4.590 4.170 0.000 0.000 0.300 155 I C 0.390 176.513 176.117 0.010 0.000 1.017 155 I CA -0.604 60.712 61.300 0.026 0.000 1.098 155 I CB 2.388 40.433 38.000 0.075 0.000 1.279 155 I HN 0.446 nan 8.210 nan 0.000 0.437 156 T N 4.463 119.018 114.554 0.001 0.000 2.868 156 T HA 0.138 4.488 4.350 0.000 0.000 0.292 156 T C 1.272 175.952 174.700 -0.033 0.000 1.028 156 T CA -0.124 61.965 62.100 -0.019 0.000 1.059 156 T CB 0.876 69.733 68.868 -0.019 0.000 0.991 156 T HN 0.766 nan 8.240 nan 0.000 0.531 157 R N 1.566 122.019 120.500 -0.078 0.000 2.096 157 R HA -0.099 4.241 4.340 0.000 0.000 0.235 157 R C 2.638 178.891 176.300 -0.079 0.000 1.127 157 R CA 1.730 57.736 56.100 -0.156 0.000 0.968 157 R CB -0.541 29.586 30.300 -0.289 0.000 0.861 157 R HN 0.695 nan 8.270 nan 0.000 0.440 158 R N 0.994 121.463 120.500 -0.051 0.000 2.075 158 R HA -0.109 4.231 4.340 0.000 0.000 0.232 158 R C 1.940 178.238 176.300 -0.003 0.000 1.126 158 R CA 1.692 57.780 56.100 -0.020 0.000 0.963 158 R CB -1.028 29.260 30.300 -0.021 0.000 0.858 158 R HN 0.338 nan 8.270 nan 0.000 0.435 159 E N 0.857 121.054 120.200 -0.005 0.000 2.216 159 E HA -0.097 4.253 4.350 0.000 0.000 0.192 159 E C 2.259 178.853 176.600 -0.009 0.000 0.988 159 E CA 1.583 57.983 56.400 -0.000 0.000 0.834 159 E CB -0.053 29.653 29.700 0.009 0.000 0.772 159 E HN 0.677 nan 8.360 nan 0.000 0.479 160 S N -0.184 115.512 115.700 -0.007 0.000 2.406 160 S HA -0.088 4.382 4.470 0.000 0.000 0.228 160 S C 1.798 176.389 174.600 -0.015 0.000 1.020 160 S CA 0.895 59.072 58.200 -0.037 0.000 0.965 160 S CB -0.271 62.939 63.200 0.016 0.000 0.798 160 S HN 0.279 nan 8.310 nan 0.000 0.488 161 E N 1.133 121.361 120.200 0.047 0.000 2.107 161 E HA -0.060 4.290 4.350 0.000 0.000 0.191 161 E C 2.351 178.947 176.600 -0.005 0.000 0.982 161 E CA 0.605 57.028 56.400 0.039 0.000 0.809 161 E CB -0.171 29.582 29.700 0.089 0.000 0.756 161 E HN 0.541 nan 8.360 nan 0.000 0.459 162 R N 0.940 121.437 120.500 -0.006 0.000 2.092 162 R HA -0.102 4.238 4.340 0.000 0.000 0.231 162 R C 2.236 178.521 176.300 -0.025 0.000 1.119 162 R CA 0.881 56.974 56.100 -0.012 0.000 0.970 162 R CB -0.027 30.269 30.300 -0.006 0.000 0.864 162 R HN 0.153 nan 8.270 nan 0.000 0.440 163 L N 0.270 121.467 121.223 -0.043 0.000 2.095 163 L HA -0.088 4.252 4.340 0.000 0.000 0.204 163 L C 2.338 179.159 176.870 -0.082 0.000 1.080 163 L CA 0.724 55.527 54.840 -0.060 0.000 0.759 163 L CB -0.268 41.736 42.059 -0.093 0.000 0.914 163 L HN 0.221 nan 8.230 nan 0.000 0.439 164 L N -0.346 120.816 121.223 -0.101 0.000 2.093 164 L HA -0.171 4.170 4.340 0.000 0.000 0.208 164 L C 2.191 179.021 176.870 -0.067 0.000 1.085 164 L CA 0.939 55.719 54.840 -0.100 0.000 0.755 164 L CB -0.277 41.719 42.059 -0.106 0.000 0.904 164 L HN 0.263 nan 8.230 nan 0.000 0.435 165 L N -0.132 121.060 121.223 -0.051 0.000 2.622 165 L HA -0.068 4.272 4.340 0.000 0.000 0.233 165 L C 0.767 177.619 176.870 -0.031 0.000 1.156 165 L CA -0.154 54.663 54.840 -0.039 0.000 0.866 165 L CB -0.877 41.165 42.059 -0.028 0.000 0.980 165 L HN 0.314 nan 8.230 nan 0.000 0.448 166 N N 1.188 119.868 118.700 -0.033 0.000 2.411 166 N HA -0.027 4.713 4.740 0.000 0.000 0.261 166 N C -1.278 174.218 175.510 -0.024 0.000 1.248 166 N CA -0.904 52.131 53.050 -0.024 0.000 0.885 166 N CB 0.901 39.374 38.487 -0.023 0.000 1.062 166 N HN -0.096 nan 8.380 nan 0.000 0.471 167 P HA -0.124 nan 4.420 nan 0.000 0.226 167 P C 0.530 177.821 177.300 -0.016 0.000 1.146 167 P CA 1.274 64.364 63.100 -0.016 0.000 0.773 167 P CB -0.017 31.676 31.700 -0.012 0.000 0.772 168 E N -0.191 120.000 120.200 -0.015 0.000 2.371 168 E HA -0.048 4.302 4.350 0.000 0.000 0.194 168 E C 0.873 177.463 176.600 -0.016 0.000 1.012 168 E CA 0.351 56.743 56.400 -0.012 0.000 0.860 168 E CB -0.822 28.873 29.700 -0.008 0.000 0.811 168 E HN 0.312 nan 8.360 nan 0.000 0.502 169 N N 2.095 120.780 118.700 -0.024 0.000 2.408 169 N HA 0.228 4.968 4.740 0.000 0.000 0.257 169 N C -2.390 173.096 175.510 -0.040 0.000 1.064 169 N CA -1.645 51.386 53.050 -0.032 0.000 0.952 169 N CB 1.551 40.011 38.487 -0.045 0.000 1.093 169 N HN 0.293 nan 8.380 nan 0.000 0.490 170 P HA 0.172 nan 4.420 nan 0.000 0.275 170 P C -0.228 177.008 177.300 -0.107 0.000 1.266 170 P CA -0.401 62.667 63.100 -0.054 0.000 0.793 170 P CB 1.219 32.900 31.700 -0.033 0.000 1.074 171 R N -0.509 119.887 120.500 -0.174 0.000 2.623 171 R HA 0.340 4.680 4.340 0.000 0.000 0.271 171 R C 1.314 177.299 176.300 -0.525 0.000 1.043 171 R CA 0.895 56.775 56.100 -0.366 0.000 1.083 171 R CB -0.695 29.318 30.300 -0.478 0.000 0.974 171 R HN 0.894 nan 8.270 nan 0.000 0.436 172 G N 1.419 109.941 108.800 -0.463 0.000 2.175 172 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 172 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 172 G C 0.210 175.153 174.900 0.071 0.000 0.982 172 G CA 0.109 45.096 45.100 -0.188 0.000 0.641 172 G HN 0.591 nan 8.290 nan 0.000 0.527 173 T N 1.323 115.890 114.554 0.021 0.000 2.901 173 T HA 0.549 4.899 4.350 0.000 0.000 0.301 173 T C -0.015 174.760 174.700 0.125 0.000 1.012 173 T CA 1.021 63.158 62.100 0.062 0.000 1.135 173 T CB 0.438 69.286 68.868 -0.034 0.000 0.936 173 T HN 1.068 nan 8.240 nan 0.000 0.539 174 F N 3.099 123.018 119.950 -0.053 0.000 2.754 174 F HA 0.845 5.372 4.527 -0.000 0.000 0.320 174 F C -1.942 173.836 175.800 -0.037 0.000 1.156 174 F CA -1.593 56.372 58.000 -0.058 0.000 0.950 174 F CB 1.331 40.300 39.000 -0.053 0.000 1.388 174 F HN 0.408 nan 8.300 nan 0.000 0.485 175 L N 0.423 121.627 121.223 -0.032 0.000 2.710 175 L HA 0.828 5.168 4.340 0.000 0.000 0.260 175 L C -1.995 175.048 176.870 0.288 0.000 0.993 175 L CA -1.168 53.656 54.840 -0.027 0.000 0.877 175 L CB 0.830 42.611 42.059 -0.463 0.000 1.461 175 L HN 0.694 nan 8.230 nan 0.000 0.413 176 V N 1.994 122.197 119.914 0.481 0.000 2.628 176 V HA 0.849 4.969 4.120 0.000 0.000 0.306 176 V C 0.112 176.461 176.094 0.426 0.000 1.045 176 V CA -0.477 62.121 62.300 0.498 0.000 0.905 176 V CB 1.993 34.210 31.823 0.657 0.000 0.997 176 V HN 1.084 nan 8.190 nan 0.000 0.436 177 R N 2.129 122.854 120.500 0.375 0.000 2.795 177 R HA 0.681 5.021 4.340 0.000 0.000 0.268 177 R C -1.042 175.495 176.300 0.394 0.000 1.041 177 R CA -1.033 55.214 56.100 0.246 0.000 0.927 177 R CB 1.899 32.273 30.300 0.124 0.000 1.235 177 R HN 0.531 nan 8.270 nan 0.000 0.463 178 E N 0.773 121.113 120.200 0.233 0.000 2.343 178 E HA 0.135 4.485 4.350 0.000 0.000 0.269 178 E C -0.678 175.944 176.600 0.037 0.000 1.047 178 E CA -0.381 56.072 56.400 0.088 0.000 0.874 178 E CB 1.516 31.230 29.700 0.022 0.000 1.033 178 E HN 0.404 nan 8.360 nan 0.000 0.409 179 S N 1.061 116.747 115.700 -0.023 0.000 2.565 179 S HA 0.040 4.510 4.470 0.000 0.000 0.274 179 S C 0.594 175.177 174.600 -0.029 0.000 1.309 179 S CA -0.352 57.842 58.200 -0.010 0.000 1.043 179 S CB 0.624 63.821 63.200 -0.006 0.000 0.939 179 S HN 0.477 nan 8.310 nan 0.000 0.504 180 E N 1.641 121.823 120.200 -0.031 0.000 2.340 180 E HA -0.012 4.338 4.350 0.000 0.000 0.194 180 E C 1.534 178.116 176.600 -0.029 0.000 0.996 180 E CA 0.902 57.282 56.400 -0.032 0.000 0.869 180 E CB 0.097 29.773 29.700 -0.039 0.000 0.835 180 E HN 0.870 nan 8.360 nan 0.000 0.493 181 T N -1.557 112.979 114.554 -0.029 0.000 3.039 181 T HA 0.045 4.395 4.350 0.000 0.000 0.250 181 T C 1.104 175.795 174.700 -0.016 0.000 1.052 181 T CA 0.157 62.243 62.100 -0.023 0.000 1.125 181 T CB 0.233 69.086 68.868 -0.024 0.000 0.908 181 T HN -0.182 nan 8.240 nan 0.000 0.473 182 T N 2.489 117.034 114.554 -0.016 0.000 2.809 182 T HA 0.663 5.013 4.350 0.000 0.000 0.296 182 T C -0.173 174.513 174.700 -0.024 0.000 1.015 182 T CA -0.741 61.352 62.100 -0.012 0.000 0.954 182 T CB 1.270 70.137 68.868 -0.001 0.000 0.950 182 T HN 0.617 nan 8.240 nan 0.000 0.450 183 K N 0.902 121.288 120.400 -0.023 0.000 2.382 183 K HA 0.570 4.890 4.320 0.000 0.000 0.275 183 K C 1.496 178.074 176.600 -0.037 0.000 1.009 183 K CA 0.031 56.297 56.287 -0.034 0.000 0.970 183 K CB -0.502 31.986 32.500 -0.020 0.000 0.934 183 K HN 1.297 nan 8.250 nan 0.000 0.479 184 G N -0.677 108.081 108.800 -0.070 0.000 2.268 184 G HA2 0.066 4.026 3.960 0.000 0.000 0.240 184 G HA3 0.066 4.026 3.960 0.000 0.000 0.240 184 G C 0.657 175.519 174.900 -0.063 0.000 1.010 184 G CA 0.682 45.751 45.100 -0.051 0.000 0.618 184 G HN 2.021 nan 8.290 nan 0.000 0.516 185 A N -0.600 122.179 122.820 -0.067 0.000 2.269 185 A HA 0.883 5.203 4.320 0.000 0.000 0.319 185 A C -0.187 177.332 177.584 -0.108 0.000 1.110 185 A CA -0.327 51.722 52.037 0.020 0.000 0.847 185 A CB 0.846 19.876 19.000 0.050 0.000 1.161 185 A HN 0.630 nan 8.150 nan 0.000 0.497 186 Y N -1.377 119.017 120.300 0.157 0.000 2.782 186 Y HA 0.647 5.197 4.550 -0.000 0.000 0.329 186 Y C 0.394 176.376 175.900 0.136 0.000 1.192 186 Y CA -0.619 57.578 58.100 0.162 0.000 1.216 186 Y CB 1.466 40.029 38.460 0.172 0.000 1.447 186 Y HN 0.853 nan 8.280 nan 0.000 0.616 187 C N 1.328 120.844 119.300 0.360 0.000 2.891 187 C HA 0.641 5.101 4.460 0.000 0.000 0.342 187 C C -1.845 173.302 174.990 0.261 0.000 1.126 187 C CA -0.839 58.332 59.018 0.255 0.000 1.322 187 C CB 0.121 27.977 27.740 0.193 0.000 1.763 187 C HN 0.695 nan 8.230 nan 0.000 0.491 188 L N 5.267 126.631 121.223 0.235 0.000 2.265 188 L HA 0.695 5.035 4.340 0.000 0.000 0.289 188 L C -0.153 176.855 176.870 0.230 0.000 1.033 188 L CA 0.706 55.671 54.840 0.208 0.000 0.814 188 L CB 1.558 43.675 42.059 0.096 0.000 1.203 188 L HN 0.767 nan 8.230 nan 0.000 0.423 189 S N 4.223 120.032 115.700 0.183 0.000 2.456 189 S HA 0.790 5.260 4.470 0.000 0.000 0.316 189 S C -0.720 173.905 174.600 0.042 0.000 1.089 189 S CA -0.592 57.632 58.200 0.038 0.000 1.101 189 S CB 1.492 64.727 63.200 0.058 0.000 0.995 189 S HN 0.431 nan 8.310 nan 0.000 0.468 190 V N 2.552 122.461 119.914 -0.009 0.000 2.735 190 V HA 0.654 4.774 4.120 0.000 0.000 0.310 190 V C 0.351 176.419 176.094 -0.044 0.000 1.061 190 V CA -0.959 61.367 62.300 0.043 0.000 0.913 190 V CB 2.013 33.898 31.823 0.104 0.000 1.005 190 V HN 0.921 nan 8.190 nan 0.000 0.428 200 N N 1.800 120.481 118.700 -0.033 0.000 2.457 200 N HA 0.862 5.602 4.740 0.000 0.000 0.290 200 N C -1.420 174.050 175.510 -0.067 0.000 1.232 200 N CA -0.607 52.420 53.050 -0.040 0.000 0.852 200 N CB 2.337 40.805 38.487 -0.031 0.000 1.313 200 N HN 0.248 nan 8.380 nan 0.000 0.522 201 V N 0.164 120.023 119.914 -0.093 0.000 2.581 201 V HA 0.848 4.968 4.120 0.000 0.000 0.303 201 V C -0.440 175.492 176.094 -0.271 0.000 1.041 201 V CA -0.797 61.394 62.300 -0.182 0.000 0.907 201 V CB 1.296 32.996 31.823 -0.204 0.000 0.994 201 V HN 0.806 nan 8.190 nan 0.000 0.442 202 A N 3.369 125.978 122.820 -0.351 0.000 2.350 202 A HA 0.815 5.135 4.320 0.000 0.000 0.324 202 A C -0.798 176.393 177.584 -0.656 0.000 1.118 202 A CA -0.573 51.211 52.037 -0.423 0.000 0.783 202 A CB 0.926 19.747 19.000 -0.297 0.000 1.236 202 A HN 0.893 nan 8.150 nan 0.000 0.457 203 H N 1.133 119.977 119.070 -0.376 0.000 2.539 203 H HA 0.398 4.954 4.556 0.000 0.000 0.332 203 H C -1.662 173.416 175.328 -0.416 0.000 1.031 203 H CA 0.109 56.000 56.048 -0.262 0.000 1.206 203 H CB 1.196 30.881 29.762 -0.129 0.000 1.446 203 H HN 0.642 nan 8.280 nan 0.000 0.496 204 Y N 1.329 121.678 120.300 0.081 0.000 2.335 204 Y HA 0.233 4.783 4.550 0.000 0.000 0.338 204 Y C 0.665 176.601 175.900 0.060 0.000 0.977 204 Y CA -0.786 57.337 58.100 0.038 0.000 1.114 204 Y CB 1.630 40.068 38.460 -0.037 0.000 1.182 204 Y HN 0.307 nan 8.280 nan 0.000 0.463 205 K N 4.142 124.648 120.400 0.177 0.000 2.339 205 K HA 0.353 4.673 4.320 0.000 0.000 0.286 205 K C -0.708 175.963 176.600 0.119 0.000 1.050 205 K CA -0.053 56.310 56.287 0.127 0.000 0.956 205 K CB 0.559 33.103 32.500 0.074 0.000 0.990 205 K HN 0.619 nan 8.250 nan 0.000 0.475 206 I N 5.475 126.136 120.570 0.152 0.000 2.287 206 I HA 0.166 4.336 4.170 0.000 0.000 0.290 206 I C 0.351 176.558 176.117 0.151 0.000 1.069 206 I CA -0.468 60.927 61.300 0.159 0.000 1.237 206 I CB 0.584 38.715 38.000 0.219 0.000 1.418 206 I HN 0.386 nan 8.210 nan 0.000 0.481 207 R N 5.045 125.481 120.500 -0.107 0.000 2.582 207 R HA 0.389 4.729 4.340 0.000 0.000 0.271 207 R C -0.162 176.068 176.300 -0.117 0.000 1.078 207 R CA -0.563 55.402 56.100 -0.225 0.000 1.127 207 R CB 1.170 31.089 30.300 -0.634 0.000 1.038 207 R HN 0.440 nan 8.270 nan 0.000 0.500 208 K N 2.902 123.285 120.400 -0.029 0.000 2.292 208 K HA 0.299 4.619 4.320 0.000 0.000 0.257 208 K C -0.687 175.885 176.600 -0.046 0.000 0.940 208 K CA -0.549 55.668 56.287 -0.117 0.000 0.811 208 K CB 1.035 33.455 32.500 -0.134 0.000 1.120 208 K HN 0.406 nan 8.250 nan 0.000 0.428 209 L N 3.193 124.398 121.223 -0.030 0.000 2.453 209 L HA 0.069 4.409 4.340 0.000 0.000 0.261 209 L C 1.056 177.906 176.870 -0.033 0.000 1.179 209 L CA -0.439 54.423 54.840 0.037 0.000 0.813 209 L CB 0.589 42.670 42.059 0.037 0.000 1.110 209 L HN 0.763 nan 8.230 nan 0.000 0.466 210 D N -0.196 120.200 120.400 -0.006 0.000 2.219 210 D HA -0.123 4.517 4.640 0.000 0.000 0.205 210 D C 2.059 178.343 176.300 -0.025 0.000 0.970 210 D CA 1.559 55.550 54.000 -0.014 0.000 0.851 210 D CB 0.147 40.946 40.800 -0.000 0.000 0.943 210 D HN 0.676 nan 8.370 nan 0.000 0.488 211 S N -1.006 114.677 115.700 -0.028 0.000 2.406 211 S HA 0.125 4.595 4.470 0.000 0.000 0.228 211 S C 1.657 176.231 174.600 -0.044 0.000 1.020 211 S CA 1.288 59.471 58.200 -0.029 0.000 0.965 211 S CB 0.568 63.752 63.200 -0.025 0.000 0.798 211 S HN 0.335 nan 8.310 nan 0.000 0.488 212 G N 0.566 109.318 108.800 -0.081 0.000 4.432 212 G HA2 0.301 4.261 3.960 0.000 0.000 0.158 212 G HA3 0.301 4.261 3.960 0.000 0.000 0.158 212 G C 0.455 175.186 174.900 -0.282 0.000 1.637 212 G CA -0.131 44.893 45.100 -0.127 0.000 0.900 212 G HN 0.797 nan 8.290 nan 0.000 0.292 213 G N 0.187 108.879 108.800 -0.179 0.000 2.794 213 G HA2 0.419 4.379 3.960 0.000 0.000 0.249 213 G HA3 0.419 4.379 3.960 0.000 0.000 0.249 213 G C -0.473 174.230 174.900 -0.328 0.000 1.236 213 G CA 0.246 45.244 45.100 -0.171 0.000 0.880 213 G HN 0.362 nan 8.290 nan 0.000 0.586 214 F N -1.127 118.956 119.950 0.223 0.000 2.579 214 F HA 0.679 5.206 4.527 0.000 0.000 0.324 214 F C -0.204 175.824 175.800 0.380 0.000 1.058 214 F CA -0.582 57.563 58.000 0.243 0.000 0.944 214 F CB 2.327 41.442 39.000 0.193 0.000 1.245 214 F HN 0.678 nan 8.300 nan 0.000 0.477 215 Y N -1.242 119.294 120.300 0.393 0.000 2.573 215 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 215 Y C -1.086 174.974 175.900 0.267 0.000 1.170 215 Y CA -1.288 56.991 58.100 0.299 0.000 1.078 215 Y CB 0.564 39.092 38.460 0.114 0.000 1.341 215 Y HN 0.476 nan 8.280 nan 0.000 0.459 216 I N 0.711 121.489 120.570 0.347 0.000 2.810 216 I HA 0.085 4.255 4.170 0.000 0.000 0.262 216 I C 0.618 176.919 176.117 0.307 0.000 1.131 216 I CA 0.828 62.252 61.300 0.206 0.000 1.453 216 I CB 0.811 38.879 38.000 0.112 0.000 1.161 216 I HN 0.763 nan 8.210 nan 0.000 0.444 217 T N -0.764 114.025 114.554 0.391 0.000 2.876 217 T HA 0.192 4.542 4.350 0.000 0.000 0.289 217 T C 1.067 175.914 174.700 0.246 0.000 1.014 217 T CA -0.229 62.058 62.100 0.312 0.000 0.986 217 T CB 1.568 70.545 68.868 0.182 0.000 1.021 217 T HN 0.231 nan 8.240 nan 0.000 0.458 218 S N 3.991 119.718 115.700 0.044 0.000 2.419 218 S HA -0.192 4.278 4.470 0.000 0.000 0.235 218 S C 1.791 176.259 174.600 -0.220 0.000 1.019 218 S CA 1.280 59.299 58.200 -0.301 0.000 0.982 218 S CB -0.521 62.509 63.200 -0.283 0.000 0.789 218 S HN 0.872 nan 8.310 nan 0.000 0.490 219 R N 1.149 121.584 120.500 -0.108 0.000 2.316 219 R HA 0.090 4.430 4.340 0.000 0.000 0.202 219 R C -0.345 175.851 176.300 -0.174 0.000 1.029 219 R CA 0.953 56.983 56.100 -0.117 0.000 1.018 219 R CB -0.525 29.739 30.300 -0.060 0.000 0.888 219 R HN 0.285 nan 8.270 nan 0.000 0.471 220 T N 1.269 115.707 114.554 -0.194 0.000 3.038 220 T HA 0.256 4.607 4.350 0.000 0.000 0.344 220 T C -1.104 173.254 174.700 -0.570 0.000 1.054 220 T CA -0.702 61.152 62.100 -0.410 0.000 1.092 220 T CB 1.626 70.302 68.868 -0.319 0.000 1.031 220 T HN 0.164 nan 8.240 nan 0.000 0.482 221 Q N 1.928 121.301 119.800 -0.711 0.000 2.301 221 Q HA 0.773 5.113 4.340 0.000 0.000 0.267 221 Q C -1.129 174.288 176.000 -0.972 0.000 1.035 221 Q CA -0.857 54.594 55.803 -0.587 0.000 0.856 221 Q CB 2.022 30.599 28.738 -0.268 0.000 1.337 221 Q HN 0.536 nan 8.270 nan 0.000 0.450 222 F N -0.967 119.025 119.950 0.070 0.000 2.603 222 F HA 0.225 4.752 4.527 0.000 0.000 0.317 222 F C 1.089 176.980 175.800 0.152 0.000 1.066 222 F CA -0.795 57.249 58.000 0.074 0.000 0.941 222 F CB 1.719 40.766 39.000 0.078 0.000 1.291 222 F HN 0.633 nan 8.300 nan 0.000 0.472 223 S N -0.669 115.220 115.700 0.315 0.000 2.470 223 S HA 0.143 4.613 4.470 0.000 0.000 0.225 223 S C 0.399 175.219 174.600 0.366 0.000 1.006 223 S CA 0.693 59.041 58.200 0.247 0.000 0.934 223 S CB -0.376 62.920 63.200 0.161 0.000 0.778 223 S HN 0.713 nan 8.310 nan 0.000 0.517 224 S N -0.689 115.244 115.700 0.388 0.000 2.688 224 S HA 0.576 5.046 4.470 0.000 0.000 0.275 224 S C 0.332 174.911 174.600 -0.035 0.000 1.175 224 S CA -0.896 57.465 58.200 0.269 0.000 0.818 224 S CB 0.423 63.710 63.200 0.144 0.000 1.157 224 S HN 0.115 nan 8.310 nan 0.000 0.482 225 L N 1.241 122.250 121.223 -0.358 0.000 2.109 225 L HA -0.094 4.246 4.340 0.000 0.000 0.207 225 L C 2.861 179.586 176.870 -0.241 0.000 1.086 225 L CA 1.207 55.789 54.840 -0.431 0.000 0.760 225 L CB -0.578 41.220 42.059 -0.435 0.000 0.910 225 L HN 0.759 nan 8.230 nan 0.000 0.437 226 Q N -0.320 119.485 119.800 0.008 0.000 2.167 226 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 226 Q C 1.818 177.783 176.000 -0.059 0.000 0.970 226 Q CA 1.056 56.921 55.803 0.103 0.000 0.855 226 Q CB -0.428 28.454 28.738 0.240 0.000 0.911 226 Q HN 0.570 nan 8.270 nan 0.000 0.438 227 Q N 0.789 120.554 119.800 -0.058 0.000 2.123 227 Q HA 0.019 4.360 4.340 0.000 0.000 0.199 227 Q C 2.306 178.062 176.000 -0.406 0.000 0.966 227 Q CA 0.708 56.487 55.803 -0.041 0.000 0.845 227 Q CB -0.128 28.709 28.738 0.166 0.000 0.907 227 Q HN 0.419 nan 8.270 nan 0.000 0.439 228 L N 0.196 120.963 121.223 -0.761 0.000 2.017 228 L HA -0.154 4.186 4.340 0.000 0.000 0.208 228 L C 2.233 178.664 176.870 -0.730 0.000 1.073 228 L CA 0.929 54.885 54.840 -1.473 0.000 0.745 228 L CB -0.205 41.352 42.059 -0.836 0.000 0.894 228 L HN -0.051 nan 8.230 nan 0.000 0.432 229 V N 0.284 119.854 119.914 -0.574 0.000 2.343 229 V HA -0.269 3.851 4.120 0.000 0.000 0.247 229 V C 2.810 178.677 176.094 -0.379 0.000 1.051 229 V CA 1.667 63.617 62.300 -0.583 0.000 1.036 229 V CB -0.875 30.388 31.823 -0.932 0.000 0.654 229 V HN 0.617 nan 8.190 nan 0.000 0.451 230 A N -1.185 121.484 122.820 -0.252 0.000 1.930 230 A HA -0.248 4.072 4.320 0.000 0.000 0.217 230 A C 2.129 179.633 177.584 -0.132 0.000 1.175 230 A CA 1.941 53.900 52.037 -0.131 0.000 0.627 230 A CB -0.701 18.274 19.000 -0.041 0.000 0.815 230 A HN 0.636 nan 8.150 nan 0.000 0.443 231 Y N -0.821 119.299 120.300 -0.300 0.000 2.089 231 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 231 Y C 1.996 177.708 175.900 -0.313 0.000 1.139 231 Y CA 2.068 59.999 58.100 -0.283 0.000 1.123 231 Y CB -0.455 37.811 38.460 -0.324 0.000 0.980 231 Y HN 0.358 nan 8.280 nan 0.000 0.493 232 Y N -0.409 119.818 120.300 -0.121 0.000 2.616 232 Y HA -0.065 4.485 4.550 0.000 0.000 0.296 232 Y C 2.422 178.145 175.900 -0.296 0.000 1.154 232 Y CA 1.102 59.078 58.100 -0.207 0.000 1.325 232 Y CB -0.445 37.876 38.460 -0.232 0.000 1.007 232 Y HN 0.082 nan 8.280 nan 0.000 0.542 233 S N -0.870 114.715 115.700 -0.193 0.000 2.527 233 S HA -0.040 4.430 4.470 0.000 0.000 0.222 233 S C 1.929 176.418 174.600 -0.185 0.000 0.985 233 S CA 0.475 58.564 58.200 -0.186 0.000 0.921 233 S CB 0.167 63.272 63.200 -0.159 0.000 0.772 233 S HN 0.432 nan 8.310 nan 0.000 0.529 234 K N 0.207 120.451 120.400 -0.259 0.000 2.262 234 K HA 0.143 4.463 4.320 0.000 0.000 0.200 234 K C -0.552 175.703 176.600 -0.576 0.000 1.058 234 K CA 0.519 56.587 56.287 -0.367 0.000 0.974 234 K CB 0.340 32.645 32.500 -0.325 0.000 0.910 234 K HN 0.302 nan 8.250 nan 0.000 0.484 235 H N -1.590 117.285 119.070 -0.324 0.000 2.877 235 H HA 0.307 4.863 4.556 0.000 0.000 0.347 235 H C -0.053 175.219 175.328 -0.093 0.000 1.042 235 H CA -0.059 55.849 56.048 -0.233 0.000 1.276 235 H CB 2.205 31.796 29.762 -0.285 0.000 1.681 235 H HN 0.135 nan 8.280 nan 0.000 0.521 236 A N 1.995 124.865 122.820 0.084 0.000 1.940 236 A HA -0.160 4.160 4.320 0.000 0.000 0.219 236 A C 0.925 178.661 177.584 0.253 0.000 1.176 236 A CA 1.434 53.539 52.037 0.113 0.000 0.631 236 A CB -0.434 18.560 19.000 -0.010 0.000 0.814 236 A HN 0.943 nan 8.150 nan 0.000 0.446 237 D N -2.128 118.398 120.400 0.210 0.000 2.810 237 D HA -0.084 4.556 4.640 0.000 0.000 0.224 237 D C 0.978 177.413 176.300 0.224 0.000 1.222 237 D CA 1.913 56.051 54.000 0.230 0.000 0.698 237 D CB -1.417 39.586 40.800 0.338 0.000 0.961 237 D HN 1.360 nan 8.370 nan 0.000 0.403 238 G N -0.600 108.267 108.800 0.110 0.000 2.259 238 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 238 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 238 G C 0.582 175.480 174.900 -0.003 0.000 1.001 238 G CA 0.091 45.232 45.100 0.068 0.000 0.627 238 G HN 0.540 nan 8.290 nan 0.000 0.501 239 L N 1.360 122.521 121.223 -0.103 0.000 2.466 239 L HA 0.249 4.590 4.340 0.000 0.000 0.257 239 L C 2.766 179.635 176.870 -0.002 0.000 1.189 239 L CA -0.260 54.435 54.840 -0.241 0.000 0.813 239 L CB 0.574 42.357 42.059 -0.460 0.000 1.118 239 L HN 0.566 nan 8.230 nan 0.000 0.471 240 C N -1.346 118.032 119.300 0.131 0.000 2.419 240 C HA -0.030 4.430 4.460 0.000 0.000 0.281 240 C C 0.921 175.997 174.990 0.143 0.000 1.336 240 C CA 0.259 59.365 59.018 0.148 0.000 1.770 240 C CB -1.146 26.703 27.740 0.182 0.000 1.929 240 C HN 0.825 nan 8.230 nan 0.000 0.509 241 H N -0.119 118.951 119.070 -0.001 0.000 3.037 241 H HA 0.368 4.924 4.556 0.000 0.000 0.336 241 H C -1.082 174.217 175.328 -0.049 0.000 1.323 241 H CA -0.546 55.494 56.048 -0.013 0.000 1.159 241 H CB 1.341 31.102 29.762 -0.001 0.000 1.882 241 H HN 0.280 nan 8.280 nan 0.000 0.535 242 R N 2.650 123.129 120.500 -0.034 0.000 2.543 242 R HA 0.208 4.548 4.340 0.000 0.000 0.277 242 R C -0.289 176.105 176.300 0.157 0.000 1.074 242 R CA -0.460 55.654 56.100 0.022 0.000 1.076 242 R CB 0.315 30.554 30.300 -0.101 0.000 0.993 242 R HN 0.441 nan 8.270 nan 0.000 0.459 243 L N 4.779 125.962 121.223 -0.065 0.000 2.433 243 L HA 0.078 4.418 4.340 0.000 0.000 0.275 243 L C 1.503 178.369 176.870 -0.006 0.000 1.128 243 L CA -0.006 54.716 54.840 -0.197 0.000 0.875 243 L CB 1.051 42.650 42.059 -0.767 0.000 1.171 243 L HN 0.911 nan 8.230 nan 0.000 0.463 244 T N -1.284 113.358 114.554 0.147 0.000 2.987 244 T HA 0.064 4.414 4.350 0.000 0.000 0.248 244 T C 0.591 175.404 174.700 0.189 0.000 0.997 244 T CA -0.220 61.968 62.100 0.146 0.000 1.013 244 T CB 0.367 69.305 68.868 0.116 0.000 1.077 244 T HN 0.535 nan 8.240 nan 0.000 0.483 245 N N 0.569 119.422 118.700 0.256 0.000 2.260 245 N HA 0.401 5.141 4.740 0.000 0.000 0.293 245 N C -1.592 173.944 175.510 0.044 0.000 1.058 245 N CA -0.391 52.752 53.050 0.154 0.000 0.824 245 N CB 2.878 41.404 38.487 0.064 0.000 1.551 245 N HN 0.000 nan 8.380 nan 0.000 0.475 246 V N 2.607 122.485 119.914 -0.060 0.000 2.488 246 V HA 0.096 4.216 4.120 0.000 0.000 0.277 246 V C 0.940 176.930 176.094 -0.175 0.000 1.046 246 V CA -0.708 61.404 62.300 -0.313 0.000 0.986 246 V CB 0.717 32.510 31.823 -0.051 0.000 0.989 246 V HN 0.734 nan 8.190 nan 0.000 0.475 247 C N 8.913 128.056 119.300 -0.261 0.000 2.633 247 C HA 0.225 4.685 4.460 0.000 0.000 0.415 247 C C -1.753 173.274 174.990 0.061 0.000 1.393 247 C CA -0.992 57.930 59.018 -0.160 0.000 1.700 247 C CB -0.262 27.242 27.740 -0.394 0.000 2.541 247 C HN 0.749 nan 8.230 nan 0.000 0.603 248 P HA 0.199 nan 4.420 nan 0.000 0.271 248 P C 0.070 177.503 177.300 0.222 0.000 1.218 248 P CA 0.096 63.264 63.100 0.113 0.000 0.780 248 P CB 0.541 32.269 31.700 0.047 0.000 0.901 249 T N 0.000 114.660 114.554 0.176 0.000 3.816 249 T HA 0.000 4.350 4.350 0.000 0.000 0.228 249 T CA 0.000 62.188 62.100 0.146 0.000 1.349 249 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658