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 1a1b_1_B DATA FIRST_RESID 146 DATA SEQUENCE IQAEEWYFGK ITRRESERLL LNAENPRGTF LVRESETTKG AYCLSVSDFD DATA SEQUENCE NAKGLNVKHY KIRKLDSGGF YITSRTQFNS LQQLVAYYSK HADGLCHRLT DATA SEQUENCE TVCP 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.915 176.117 -0.337 0.000 1.063 146 I CA 0.000 61.076 61.300 -0.374 0.000 1.566 146 I CB 0.000 37.667 38.000 -0.555 0.000 1.214 147 Q N 2.544 122.260 119.800 -0.141 0.000 2.234 147 Q HA -0.132 nan 4.340 nan 0.000 0.206 147 Q C 0.481 176.468 176.000 -0.022 0.000 0.980 147 Q CA 2.537 58.370 55.803 0.050 0.000 0.869 147 Q CB -1.014 27.752 28.738 0.046 0.000 0.912 147 Q HN 0.218 8.411 8.270 -0.128 0.000 0.436 148 A N -3.245 119.508 122.820 -0.112 0.000 2.379 148 A HA 0.104 nan 4.320 nan 0.000 0.236 148 A C -0.587 176.857 177.584 -0.233 0.000 1.272 148 A CA -0.485 51.467 52.037 -0.142 0.000 0.886 148 A CB 0.240 19.173 19.000 -0.112 0.000 0.962 148 A HN -0.176 7.861 8.150 -0.128 0.036 0.504 149 E N 0.361 120.338 120.200 -0.371 0.000 2.290 149 E HA -0.033 nan 4.350 nan 0.000 0.277 149 E C 1.252 177.506 176.600 -0.577 0.000 1.035 149 E CA -0.302 55.695 56.400 -0.672 0.000 0.873 149 E CB 0.301 29.195 29.700 -1.343 0.000 1.029 149 E HN -0.489 7.496 8.360 -0.334 0.175 0.419 150 E N 6.725 126.664 120.200 -0.436 0.000 2.130 150 E HA -0.271 nan 4.350 nan 0.000 0.196 150 E C 0.388 176.949 176.600 -0.066 0.000 0.998 150 E CA 2.947 59.221 56.400 -0.211 0.000 0.806 150 E CB -0.458 29.196 29.700 -0.077 0.000 0.738 150 E HN 0.712 8.832 8.360 -0.400 0.000 0.459 151 W N -7.105 114.272 121.300 0.129 0.000 3.256 151 W HA 0.030 nan 4.660 nan 0.000 0.269 151 W C -0.918 175.824 176.519 0.372 0.000 1.310 151 W CA -2.141 55.317 57.345 0.188 0.000 1.673 151 W CB 0.042 29.587 29.460 0.142 0.000 1.115 151 W HN -0.613 7.097 8.180 -0.748 0.022 0.686 152 Y N 1.155 121.581 120.300 0.209 0.000 2.383 152 Y HA -0.023 nan 4.550 nan 0.000 0.344 152 Y C -1.143 174.923 175.900 0.278 0.000 0.986 152 Y CA -0.254 58.024 58.100 0.297 0.000 1.175 152 Y CB 0.428 38.855 38.460 -0.056 0.000 1.152 152 Y HN -0.375 7.709 8.280 -0.053 0.165 0.511 153 F N 7.374 127.102 119.950 -0.369 0.000 2.639 153 F HA 0.171 nan 4.527 nan 0.000 0.302 153 F C 0.161 175.694 175.800 -0.445 0.000 1.097 153 F CA -0.783 57.037 58.000 -0.300 0.000 1.294 153 F CB 0.286 39.208 39.000 -0.130 0.000 1.027 153 F HN 0.836 9.204 8.300 0.114 0.000 0.550 154 G N -0.254 108.028 108.800 -0.864 0.000 2.561 154 G HA2 -0.551 nan 3.960 nan 0.000 0.289 154 G HA3 -0.551 nan 3.960 nan 0.000 0.289 154 G C -1.027 173.779 174.900 -0.156 0.000 1.169 154 G CA 0.806 45.577 45.100 -0.549 0.000 0.980 154 G HN -0.662 6.505 8.290 -1.772 0.060 0.550 155 K N 3.651 124.031 120.400 -0.034 0.000 2.596 155 K HA 0.251 nan 4.320 nan 0.000 0.211 155 K C 0.397 177.004 176.600 0.012 0.000 1.046 155 K CA -1.052 55.242 56.287 0.011 0.000 1.202 155 K CB -1.356 31.160 32.500 0.026 0.000 0.925 155 K HN 0.357 8.589 8.250 -0.030 0.000 0.486 156 I N -2.959 117.623 120.570 0.021 0.000 2.836 156 I HA 0.272 nan 4.170 nan 0.000 0.285 156 I C 0.053 176.179 176.117 0.014 0.000 1.174 156 I CA -0.613 60.705 61.300 0.031 0.000 1.405 156 I CB 0.597 38.637 38.000 0.068 0.000 1.385 156 I HN -0.727 7.430 8.210 0.018 0.063 0.594 157 T N -2.495 112.062 114.554 0.005 0.000 2.788 157 T HA 0.301 nan 4.350 nan 0.000 0.280 157 T C 1.205 175.887 174.700 -0.030 0.000 0.984 157 T CA -1.302 60.788 62.100 -0.016 0.000 0.972 157 T CB 1.950 70.807 68.868 -0.018 0.000 1.039 157 T HN -0.017 8.562 8.240 0.010 -0.334 0.530 158 R N 2.357 122.810 120.500 -0.078 0.000 2.105 158 R HA -0.453 nan 4.340 nan 0.000 0.239 158 R C 1.723 177.986 176.300 -0.061 0.000 1.135 158 R CA 3.907 59.918 56.100 -0.149 0.000 0.967 158 R CB -0.151 29.975 30.300 -0.289 0.000 0.861 158 R HN 0.714 9.356 8.270 -0.084 -0.422 0.442 159 R N -2.762 117.712 120.500 -0.043 0.000 2.093 159 R HA -0.121 nan 4.340 nan 0.000 0.224 159 R C 2.300 178.602 176.300 0.004 0.000 1.101 159 R CA 2.419 58.512 56.100 -0.012 0.000 0.979 159 R CB -1.257 29.034 30.300 -0.016 0.000 0.877 159 R HN 0.347 8.576 8.270 -0.051 0.011 0.441 160 E N -0.045 120.156 120.200 0.003 0.000 2.058 160 E HA -0.435 nan 4.350 nan 0.000 0.194 160 E C 2.482 179.088 176.600 0.011 0.000 0.997 160 E CA 3.190 59.598 56.400 0.013 0.000 0.801 160 E CB -0.155 29.557 29.700 0.020 0.000 0.746 160 E HN -0.059 8.299 8.360 -0.004 0.000 0.450 161 S N -0.659 115.047 115.700 0.011 0.000 2.399 161 S HA -0.366 nan 4.470 nan 0.000 0.231 161 S C 2.387 176.992 174.600 0.008 0.000 1.022 161 S CA 3.348 61.542 58.200 -0.010 0.000 0.983 161 S CB -0.146 63.072 63.200 0.030 0.000 0.803 161 S HN 0.257 8.575 8.310 0.014 0.000 0.480 162 E N 2.338 122.571 120.200 0.055 0.000 2.107 162 E HA -0.286 nan 4.350 nan 0.000 0.191 162 E C 2.415 179.021 176.600 0.010 0.000 0.982 162 E CA 2.863 59.289 56.400 0.043 0.000 0.809 162 E CB -0.246 29.496 29.700 0.070 0.000 0.756 162 E HN -0.438 7.861 8.360 0.065 0.099 0.459 163 R N -0.625 119.880 120.500 0.009 0.000 2.075 163 R HA -0.260 nan 4.340 nan 0.000 0.232 163 R C 2.532 178.830 176.300 -0.003 0.000 1.126 163 R CA 3.071 59.174 56.100 0.005 0.000 0.963 163 R CB -0.058 30.248 30.300 0.009 0.000 0.858 163 R HN -0.297 7.910 8.270 0.014 0.072 0.435 164 L N -2.023 119.193 121.223 -0.013 0.000 2.191 164 L HA -0.288 nan 4.340 nan 0.000 0.212 164 L C 1.638 178.476 176.870 -0.053 0.000 1.103 164 L CA 2.833 57.659 54.840 -0.024 0.000 0.769 164 L CB 0.168 42.197 42.059 -0.050 0.000 0.908 164 L HN 0.033 8.256 8.230 -0.012 0.000 0.438 165 L N -3.516 117.668 121.223 -0.065 0.000 2.253 165 L HA -0.061 nan 4.340 nan 0.000 0.205 165 L C 0.364 177.212 176.870 -0.038 0.000 1.078 165 L CA 1.064 55.861 54.840 -0.071 0.000 0.805 165 L CB 1.194 43.201 42.059 -0.086 0.000 0.963 165 L HN -0.727 7.339 8.230 -0.052 0.132 0.459 166 L N -0.133 121.078 121.223 -0.021 0.000 2.433 166 L HA -0.146 nan 4.340 nan 0.000 0.284 166 L C -1.141 175.728 176.870 -0.002 0.000 1.120 166 L CA 0.679 55.516 54.840 -0.005 0.000 0.879 166 L CB -0.715 41.346 42.059 0.004 0.000 1.232 166 L HN -0.366 7.852 8.230 -0.020 0.000 0.454 167 N N 5.102 123.800 118.700 -0.003 0.000 2.503 167 N HA 0.063 nan 4.740 nan 0.000 0.287 167 N C -0.732 174.775 175.510 -0.005 0.000 1.096 167 N CA 0.262 53.310 53.050 -0.004 0.000 0.936 167 N CB 2.953 41.434 38.487 -0.010 0.000 1.570 167 N HN -0.355 8.018 8.380 -0.003 0.005 0.504 168 A N 4.244 127.062 122.820 -0.003 0.000 2.255 168 A HA -0.032 nan 4.320 nan 0.000 0.206 168 A C -0.280 177.287 177.584 -0.027 0.000 1.193 168 A CA 1.868 53.899 52.037 -0.010 0.000 0.794 168 A CB -0.573 18.425 19.000 -0.004 0.000 0.794 168 A HN 0.456 8.606 8.150 0.000 0.000 0.481 169 E N -2.323 117.863 120.200 -0.023 0.000 2.693 169 E HA 0.091 nan 4.350 nan 0.000 0.214 169 E C -1.324 175.260 176.600 -0.028 0.000 0.990 169 E CA -0.541 55.843 56.400 -0.027 0.000 1.047 169 E CB 0.403 30.091 29.700 -0.019 0.000 1.039 169 E HN -0.058 8.445 8.360 -0.017 -0.153 0.475 170 N N 0.922 119.604 118.700 -0.030 0.000 2.399 170 N HA 0.432 nan 4.740 nan 0.000 0.295 170 N C -2.120 173.364 175.510 -0.043 0.000 1.048 170 N CA -2.742 50.289 53.050 -0.031 0.000 0.886 170 N CB 1.332 39.801 38.487 -0.030 0.000 1.185 170 N HN -0.640 7.573 8.380 -0.028 0.150 0.487 171 P HA -0.025 nan 4.420 nan 0.000 0.269 171 P C -0.647 176.592 177.300 -0.102 0.000 1.215 171 P CA -0.361 62.699 63.100 -0.067 0.000 0.780 171 P CB 0.670 32.343 31.700 -0.046 0.000 0.898 172 R N 0.128 120.528 120.500 -0.166 0.000 2.583 172 R HA -0.498 nan 4.340 nan 0.000 0.274 172 R C 0.983 177.011 176.300 -0.454 0.000 0.998 172 R CA 1.837 57.762 56.100 -0.291 0.000 1.081 172 R CB -0.290 29.763 30.300 -0.410 0.000 0.940 172 R HN 0.376 8.560 8.270 -0.144 0.000 0.413 173 G N 2.971 111.608 108.800 -0.272 0.000 2.175 173 G HA2 -0.425 nan 3.960 nan 0.000 0.244 173 G HA3 -0.425 nan 3.960 nan 0.000 0.244 173 G C -0.259 174.699 174.900 0.097 0.000 0.982 173 G CA -0.004 45.048 45.100 -0.081 0.000 0.641 173 G HN 0.441 8.634 8.290 -0.161 0.000 0.527 174 T N 4.506 119.087 114.554 0.045 0.000 2.930 174 T HA 0.566 nan 4.350 nan 0.000 0.306 174 T C -1.399 173.365 174.700 0.106 0.000 1.045 174 T CA 2.545 64.684 62.100 0.065 0.000 1.134 174 T CB 0.066 68.919 68.868 -0.024 0.000 0.961 174 T HN -0.619 7.554 8.240 -0.026 0.051 0.545 175 F N 1.492 121.407 119.950 -0.058 0.000 2.715 175 F HA 1.173 nan 4.527 nan 0.000 0.318 175 F C -3.274 172.465 175.800 -0.101 0.000 1.141 175 F CA -2.302 55.651 58.000 -0.079 0.000 0.950 175 F CB 3.431 42.391 39.000 -0.066 0.000 1.374 175 F HN 0.241 8.381 8.300 -0.267 0.000 0.477 176 L N -7.615 113.591 121.223 -0.027 0.000 2.710 176 L HA 0.733 nan 4.340 nan 0.000 0.260 176 L C -2.293 174.694 176.870 0.196 0.000 0.993 176 L CA -0.623 54.165 54.840 -0.086 0.000 0.877 176 L CB 3.030 44.734 42.059 -0.591 0.000 1.461 176 L HN 0.190 8.519 8.230 0.165 0.000 0.413 177 V N -0.086 120.031 119.914 0.338 0.000 2.495 177 V HA 0.790 nan 4.120 nan 0.000 0.298 177 V C -1.618 174.669 176.094 0.321 0.000 1.031 177 V CA -0.980 61.537 62.300 0.361 0.000 0.871 177 V CB 1.200 33.285 31.823 0.436 0.000 0.988 177 V HN 0.527 9.001 8.190 0.474 0.000 0.432 178 R N 4.521 125.180 120.500 0.264 0.000 2.885 178 R HA 0.885 nan 4.340 nan 0.000 0.260 178 R C -1.630 174.858 176.300 0.314 0.000 1.107 178 R CA -2.549 53.637 56.100 0.144 0.000 0.978 178 R CB 2.936 33.282 30.300 0.076 0.000 1.227 178 R HN 0.726 9.167 8.270 0.286 0.000 0.473 179 E N -0.557 119.770 120.200 0.212 0.000 2.366 179 E HA 0.050 nan 4.350 nan 0.000 0.266 179 E C -0.917 175.704 176.600 0.036 0.000 1.051 179 E CA -0.009 56.459 56.400 0.112 0.000 0.884 179 E CB 1.064 30.793 29.700 0.048 0.000 1.006 179 E HN 0.013 8.339 8.360 0.112 0.102 0.417 180 S N 2.856 118.540 115.700 -0.026 0.000 2.528 180 S HA -0.101 nan 4.470 nan 0.000 0.277 180 S C 0.459 175.039 174.600 -0.033 0.000 1.297 180 S CA 0.135 58.324 58.200 -0.018 0.000 1.052 180 S CB 0.663 63.849 63.200 -0.024 0.000 0.917 180 S HN 0.214 8.358 8.310 -0.108 0.101 0.492 181 E N 6.459 126.641 120.200 -0.031 0.000 2.072 181 E HA -0.050 nan 4.350 nan 0.000 0.190 181 E C 0.819 177.401 176.600 -0.031 0.000 0.982 181 E CA 1.917 58.299 56.400 -0.030 0.000 0.803 181 E CB -0.205 29.475 29.700 -0.034 0.000 0.755 181 E HN 0.521 8.860 8.360 -0.035 0.000 0.453 182 T N 0.074 114.608 114.554 -0.034 0.000 2.857 182 T HA -0.001 nan 4.350 nan 0.000 0.266 182 T C 0.074 174.760 174.700 -0.024 0.000 1.048 182 T CA 1.578 63.660 62.100 -0.029 0.000 1.139 182 T CB 0.410 69.257 68.868 -0.035 0.000 0.874 182 T HN -0.003 8.213 8.240 -0.040 0.000 0.455 183 T N 4.943 119.481 114.554 -0.026 0.000 2.809 183 T HA 0.236 nan 4.350 nan 0.000 0.296 183 T C -1.345 173.332 174.700 -0.037 0.000 1.015 183 T CA -0.414 61.672 62.100 -0.023 0.000 0.954 183 T CB 0.850 69.710 68.868 -0.015 0.000 0.950 183 T HN -0.433 7.790 8.240 -0.030 0.000 0.450 184 K N 5.913 126.294 120.400 -0.032 0.000 2.448 184 K HA 0.056 nan 4.320 nan 0.000 0.278 184 K C 0.585 177.155 176.600 -0.050 0.000 1.009 184 K CA 0.713 56.975 56.287 -0.040 0.000 0.995 184 K CB -0.222 32.265 32.500 -0.022 0.000 0.917 184 K HN 0.584 8.821 8.250 -0.022 0.000 0.481 185 G N 0.770 109.519 108.800 -0.085 0.000 2.225 185 G HA2 -0.251 nan 3.960 nan 0.000 0.254 185 G HA3 -0.251 nan 3.960 nan 0.000 0.254 185 G C -1.069 173.739 174.900 -0.155 0.000 0.988 185 G CA 0.015 45.059 45.100 -0.092 0.000 0.625 185 G HN 0.575 8.807 8.290 -0.097 0.000 0.527 186 A N -0.450 122.275 122.820 -0.158 0.000 2.269 186 A HA 0.532 nan 4.320 nan 0.000 0.319 186 A C -1.454 175.975 177.584 -0.258 0.000 1.110 186 A CA -0.937 51.040 52.037 -0.100 0.000 0.847 186 A CB 1.923 20.911 19.000 -0.020 0.000 1.161 186 A HN -0.626 7.374 8.150 -0.126 0.074 0.497 187 Y N -1.911 118.474 120.300 0.141 0.000 2.699 187 Y HA 0.798 nan 4.550 nan 0.000 0.326 187 Y C -1.210 174.759 175.900 0.117 0.000 1.141 187 Y CA -1.365 56.828 58.100 0.156 0.000 1.246 187 Y CB 4.295 42.865 38.460 0.182 0.000 1.426 187 Y HN 0.200 8.664 8.280 0.306 0.000 0.559 188 C N -1.016 118.480 119.300 0.327 0.000 2.811 188 C HA 0.622 nan 4.460 nan 0.000 0.352 188 C C -2.466 172.653 174.990 0.214 0.000 1.098 188 C CA -1.216 57.933 59.018 0.218 0.000 1.295 188 C CB 2.490 30.329 27.740 0.164 0.000 1.758 188 C HN 0.412 8.897 8.230 0.426 0.000 0.488 189 L N 6.843 128.176 121.223 0.183 0.000 2.257 189 L HA 0.674 nan 4.340 nan 0.000 0.290 189 L C -2.156 174.825 176.870 0.184 0.000 1.044 189 L CA -1.049 53.882 54.840 0.152 0.000 0.810 189 L CB 2.188 44.270 42.059 0.039 0.000 1.193 189 L HN 0.934 9.278 8.230 0.191 0.000 0.425 190 S N 7.862 123.640 115.700 0.131 0.000 2.437 190 S HA 0.611 nan 4.470 nan 0.000 0.305 190 S C -1.840 172.764 174.600 0.007 0.000 1.109 190 S CA -0.662 57.531 58.200 -0.012 0.000 1.099 190 S CB 1.021 64.232 63.200 0.018 0.000 1.004 190 S HN 0.437 8.830 8.310 0.139 0.000 0.475 191 V N 4.093 123.988 119.914 -0.032 0.000 2.638 191 V HA 0.597 nan 4.120 nan 0.000 0.306 191 V C -1.260 174.823 176.094 -0.017 0.000 1.052 191 V CA -1.445 60.886 62.300 0.051 0.000 0.885 191 V CB 3.090 34.994 31.823 0.135 0.000 0.999 191 V HN 0.564 8.661 8.190 -0.156 0.000 0.424 192 S N 4.838 120.534 115.700 -0.007 0.000 2.565 192 S HA 0.621 nan 4.470 nan 0.000 0.274 192 S C -1.179 173.422 174.600 0.001 0.000 1.309 192 S CA -0.534 57.654 58.200 -0.020 0.000 1.043 192 S CB 0.954 64.141 63.200 -0.020 0.000 0.939 192 S HN 0.777 9.097 8.310 0.016 0.000 0.504 193 D N 3.283 123.695 120.400 0.020 0.000 2.579 193 D HA 0.384 nan 4.640 nan 0.000 0.257 193 D C -2.528 173.843 176.300 0.119 0.000 1.176 193 D CA -0.885 53.148 54.000 0.055 0.000 0.914 193 D CB 4.290 45.115 40.800 0.042 0.000 1.431 193 D HN 0.633 9.009 8.370 0.011 0.000 0.454 194 F N -0.684 119.261 119.950 -0.009 0.000 2.588 194 F HA 0.351 nan 4.527 nan 0.000 0.318 194 F C -2.716 173.091 175.800 0.012 0.000 1.155 194 F CA -1.030 56.967 58.000 -0.005 0.000 0.967 194 F CB 4.059 43.051 39.000 -0.013 0.000 1.236 194 F HN 0.123 8.528 8.300 0.175 0.000 0.455 195 D N 4.138 124.061 120.400 -0.795 0.000 2.547 195 D HA 0.226 nan 4.640 nan 0.000 0.231 195 D C -0.438 175.383 176.300 -0.798 0.000 1.099 195 D CA -1.825 51.870 54.000 -0.508 0.000 0.901 195 D CB 2.810 43.468 40.800 -0.238 0.000 1.478 195 D HN -0.143 7.632 8.370 -0.992 0.000 0.471 196 N N 0.153 118.671 118.700 -0.304 0.000 2.049 196 N HA -0.327 nan 4.740 nan 0.000 0.198 196 N C 0.490 175.896 175.510 -0.172 0.000 1.030 196 N CA 2.808 55.781 53.050 -0.129 0.000 0.870 196 N CB -0.430 38.053 38.487 -0.005 0.000 1.045 196 N HN 0.438 8.736 8.380 -0.136 0.000 0.434 197 A N 0.172 122.891 122.820 -0.167 0.000 1.832 197 A HA -0.132 nan 4.320 nan 0.000 0.214 197 A C 1.484 178.977 177.584 -0.152 0.000 1.204 197 A CA 1.699 53.665 52.037 -0.119 0.000 0.606 197 A CB 0.094 19.044 19.000 -0.085 0.000 0.849 197 A HN -0.044 8.120 8.150 -0.163 -0.112 0.445 198 K N -2.571 117.708 120.400 -0.201 0.000 2.366 198 K HA -0.017 nan 4.320 nan 0.000 0.198 198 K C 0.963 177.431 176.600 -0.222 0.000 1.044 198 K CA -0.433 55.751 56.287 -0.171 0.000 0.973 198 K CB 0.101 32.512 32.500 -0.147 0.000 0.767 198 K HN -0.236 8.248 8.250 -0.222 -0.367 0.475 199 G N -0.890 107.637 108.800 -0.455 0.000 2.539 199 G HA2 -0.381 nan 3.960 nan 0.000 0.256 199 G HA3 -0.381 nan 3.960 nan 0.000 0.256 199 G C -1.346 173.348 174.900 -0.342 0.000 1.233 199 G CA -0.469 44.321 45.100 -0.517 0.000 0.936 199 G HN 0.052 7.953 8.290 -0.571 0.047 0.571 200 L N 1.813 123.109 121.223 0.121 0.000 2.499 200 L HA -0.193 nan 4.340 nan 0.000 0.273 200 L C 0.009 176.890 176.870 0.017 0.000 1.195 200 L CA 1.569 56.498 54.840 0.149 0.000 0.882 200 L CB -0.555 41.595 42.059 0.152 0.000 1.133 200 L HN 0.185 8.573 8.230 0.262 0.000 0.483 201 N N 0.482 119.181 118.700 -0.003 0.000 2.961 201 N HA 0.181 nan 4.740 nan 0.000 0.245 201 N C -2.543 172.939 175.510 -0.048 0.000 1.404 201 N CA -0.452 52.579 53.050 -0.032 0.000 0.880 201 N CB 3.064 41.516 38.487 -0.059 0.000 1.461 201 N HN -0.143 8.248 8.380 0.020 0.000 0.510 202 V N -0.412 119.453 119.914 -0.082 0.000 2.513 202 V HA 0.428 nan 4.120 nan 0.000 0.299 202 V C -0.030 175.895 176.094 -0.281 0.000 1.035 202 V CA -1.392 60.803 62.300 -0.176 0.000 0.889 202 V CB 0.962 32.668 31.823 -0.195 0.000 0.988 202 V HN 0.191 8.345 8.190 -0.060 0.000 0.440 203 K N 4.445 124.656 120.400 -0.313 0.000 2.123 203 K HA 0.341 nan 4.320 nan 0.000 0.259 203 K C -1.295 174.924 176.600 -0.635 0.000 0.960 203 K CA -2.143 53.907 56.287 -0.394 0.000 0.872 203 K CB 2.414 34.743 32.500 -0.285 0.000 1.079 203 K HN 0.669 8.791 8.250 -0.215 0.000 0.440 204 H N 0.773 119.600 119.070 -0.405 0.000 2.529 204 H HA 0.569 nan 4.556 nan 0.000 0.348 204 H C -0.847 174.219 175.328 -0.437 0.000 1.079 204 H CA -0.835 55.052 56.048 -0.269 0.000 1.198 204 H CB 1.913 31.594 29.762 -0.135 0.000 1.521 204 H HN 0.237 8.286 8.280 -0.385 0.000 0.514 205 Y N 2.572 122.909 120.300 0.061 0.000 2.331 205 Y HA 0.143 nan 4.550 nan 0.000 0.334 205 Y C -1.537 174.381 175.900 0.031 0.000 0.960 205 Y CA -1.501 56.608 58.100 0.014 0.000 1.130 205 Y CB 2.394 40.817 38.460 -0.062 0.000 1.164 205 Y HN 0.887 9.282 8.280 0.192 0.000 0.458 206 K N 4.027 124.519 120.400 0.154 0.000 2.270 206 K HA 0.231 nan 4.320 nan 0.000 0.276 206 K C -0.927 175.724 176.600 0.085 0.000 1.023 206 K CA -0.251 56.098 56.287 0.103 0.000 0.955 206 K CB 0.836 33.371 32.500 0.057 0.000 0.975 206 K HN 0.328 8.659 8.250 0.135 0.000 0.471 207 I N 6.636 127.267 120.570 0.101 0.000 2.389 207 I HA 0.244 nan 4.170 nan 0.000 0.288 207 I C -1.316 174.843 176.117 0.070 0.000 0.999 207 I CA -0.882 60.474 61.300 0.094 0.000 1.129 207 I CB 1.862 39.981 38.000 0.199 0.000 1.288 207 I HN 0.656 8.847 8.210 0.144 0.106 0.444 208 R N 6.387 126.757 120.500 -0.216 0.000 2.668 208 R HA 0.445 nan 4.340 nan 0.000 0.279 208 R C -1.823 174.409 176.300 -0.112 0.000 0.976 208 R CA -2.307 53.656 56.100 -0.228 0.000 0.978 208 R CB 2.532 32.516 30.300 -0.527 0.000 1.133 208 R HN 0.343 8.313 8.270 -0.499 0.000 0.484 209 K N 2.369 122.749 120.400 -0.033 0.000 2.265 209 K HA 0.324 nan 4.320 nan 0.000 0.267 209 K C -0.500 176.044 176.600 -0.093 0.000 0.994 209 K CA -1.126 55.027 56.287 -0.223 0.000 0.860 209 K CB 1.013 33.407 32.500 -0.176 0.000 1.099 209 K HN 0.149 8.404 8.250 0.008 0.000 0.448 210 L N 6.697 127.871 121.223 -0.081 0.000 2.439 210 L HA 0.027 nan 4.340 nan 0.000 0.269 210 L C 1.555 178.390 176.870 -0.057 0.000 1.179 210 L CA 0.258 55.100 54.840 0.005 0.000 0.828 210 L CB 0.640 42.714 42.059 0.024 0.000 1.106 210 L HN 0.786 8.811 8.230 -0.163 0.107 0.467 211 D N 2.425 122.814 120.400 -0.019 0.000 2.178 211 D HA -0.248 nan 4.640 nan 0.000 0.201 211 D C 0.376 176.661 176.300 -0.025 0.000 0.980 211 D CA 2.664 56.653 54.000 -0.019 0.000 0.842 211 D CB -0.874 39.924 40.800 -0.003 0.000 0.948 211 D HN 0.542 8.916 8.370 0.006 0.000 0.472 212 S N -2.227 113.457 115.700 -0.027 0.000 2.474 212 S HA -0.104 nan 4.470 nan 0.000 0.235 212 S C 0.542 175.120 174.600 -0.037 0.000 0.997 212 S CA 0.781 58.967 58.200 -0.025 0.000 0.949 212 S CB 0.299 63.486 63.200 -0.022 0.000 0.766 212 S HN 0.059 8.347 8.310 -0.023 0.008 0.517 213 G N 0.152 108.904 108.800 -0.080 0.000 3.465 213 G HA2 -0.190 nan 3.960 nan 0.000 0.196 213 G HA3 -0.190 nan 3.960 nan 0.000 0.196 213 G C -0.251 174.478 174.900 -0.285 0.000 1.170 213 G CA -0.234 44.795 45.100 -0.119 0.000 0.887 213 G HN -0.254 7.801 8.290 -0.093 0.180 0.444 214 G N 0.987 109.686 108.800 -0.169 0.000 2.744 214 G HA2 -0.004 nan 3.960 nan 0.000 0.257 214 G HA3 -0.004 nan 3.960 nan 0.000 0.257 214 G C -2.295 172.394 174.900 -0.352 0.000 1.244 214 G CA -0.013 45.021 45.100 -0.110 0.000 0.916 214 G HN -0.279 7.960 8.290 -0.086 0.000 0.564 215 F N -2.221 117.868 119.950 0.231 0.000 2.576 215 F HA 0.813 nan 4.527 nan 0.000 0.313 215 F C -1.435 174.585 175.800 0.367 0.000 1.078 215 F CA -1.157 56.990 58.000 0.244 0.000 0.921 215 F CB 4.200 43.317 39.000 0.195 0.000 1.232 215 F HN 0.236 8.784 8.300 0.414 0.000 0.459 216 Y N -3.608 116.907 120.300 0.359 0.000 2.597 216 Y HA 0.572 nan 4.550 nan 0.000 0.340 216 Y C -2.241 173.816 175.900 0.262 0.000 1.097 216 Y CA -1.317 56.961 58.100 0.296 0.000 1.037 216 Y CB 2.390 40.935 38.460 0.141 0.000 1.305 216 Y HN 0.572 8.885 8.280 0.055 0.000 0.463 217 I N 0.099 120.897 120.570 0.379 0.000 3.565 217 I HA 0.282 nan 4.170 nan 0.000 0.287 217 I C -0.015 176.314 176.117 0.353 0.000 1.193 217 I CA 0.751 62.190 61.300 0.230 0.000 1.402 217 I CB 1.571 39.618 38.000 0.078 0.000 1.284 217 I HN 0.644 9.157 8.210 0.504 0.000 0.454 218 T N -3.598 111.177 114.554 0.369 0.000 2.831 218 T HA 0.344 nan 4.350 nan 0.000 0.287 218 T C -0.058 174.733 174.700 0.152 0.000 1.070 218 T CA -1.482 60.772 62.100 0.257 0.000 1.010 218 T CB 2.661 71.637 68.868 0.180 0.000 1.264 218 T HN -0.442 8.032 8.240 0.390 0.000 0.532 219 S N -1.684 114.038 115.700 0.038 0.000 2.607 219 S HA -0.015 nan 4.470 nan 0.000 0.224 219 S C 0.990 175.549 174.600 -0.068 0.000 0.969 219 S CA 1.269 59.428 58.200 -0.068 0.000 0.927 219 S CB -0.027 63.131 63.200 -0.071 0.000 0.772 219 S HN 0.273 8.617 8.310 0.057 0.000 0.533 220 R N 1.726 122.213 120.500 -0.021 0.000 2.075 220 R HA -0.083 nan 4.340 nan 0.000 0.232 220 R C -0.193 176.022 176.300 -0.142 0.000 1.126 220 R CA 1.816 57.887 56.100 -0.048 0.000 0.963 220 R CB 0.727 31.035 30.300 0.015 0.000 0.858 220 R HN -0.513 7.702 8.270 0.034 0.075 0.435 221 T N -0.110 114.328 114.554 -0.193 0.000 2.923 221 T HA 0.278 nan 4.350 nan 0.000 0.311 221 T C -2.399 171.990 174.700 -0.519 0.000 1.183 221 T CA -0.052 61.759 62.100 -0.482 0.000 1.020 221 T CB 2.653 71.096 68.868 -0.709 0.000 1.165 221 T HN -0.588 7.603 8.240 -0.081 0.000 0.482 222 Q N -0.230 119.134 119.800 -0.726 0.000 2.451 222 Q HA 0.637 nan 4.340 nan 0.000 0.281 222 Q C -1.245 174.312 176.000 -0.739 0.000 1.099 222 Q CA -1.018 54.518 55.803 -0.445 0.000 0.806 222 Q CB 3.844 32.470 28.738 -0.187 0.000 1.419 222 Q HN 0.171 7.976 8.270 -0.775 0.000 0.427 223 F N -1.044 118.961 119.950 0.090 0.000 2.578 223 F HA 0.285 nan 4.527 nan 0.000 0.311 223 F C -0.193 175.707 175.800 0.166 0.000 1.094 223 F CA -0.714 57.336 58.000 0.084 0.000 0.923 223 F CB 3.334 42.391 39.000 0.095 0.000 1.230 223 F HN 0.393 8.852 8.300 0.265 0.000 0.450 224 N N 1.629 120.509 118.700 0.299 0.000 2.494 224 N HA -0.122 nan 4.740 nan 0.000 0.182 224 N C -1.427 174.285 175.510 0.337 0.000 1.076 224 N CA 1.808 55.003 53.050 0.242 0.000 0.908 224 N CB 0.574 39.148 38.487 0.145 0.000 0.967 224 N HN 0.599 9.138 8.380 0.265 0.000 0.449 225 S N -5.151 110.770 115.700 0.368 0.000 2.625 225 S HA 0.177 nan 4.470 nan 0.000 0.271 225 S C -0.665 173.948 174.600 0.022 0.000 1.161 225 S CA -1.468 56.900 58.200 0.280 0.000 0.820 225 S CB 2.907 66.198 63.200 0.151 0.000 1.137 225 S HN -0.912 7.579 8.310 0.365 0.038 0.470 226 L N 0.949 121.954 121.223 -0.363 0.000 2.156 226 L HA -0.242 nan 4.340 nan 0.000 0.208 226 L C 1.762 178.471 176.870 -0.268 0.000 1.095 226 L CA 2.691 57.209 54.840 -0.538 0.000 0.770 226 L CB -0.244 41.426 42.059 -0.648 0.000 0.914 226 L HN 0.538 8.564 8.230 -0.341 0.000 0.439 227 Q N -0.998 118.804 119.800 0.003 0.000 2.167 227 Q HA -0.294 nan 4.340 nan 0.000 0.202 227 Q C 2.363 178.340 176.000 -0.038 0.000 0.970 227 Q CA 3.231 59.114 55.803 0.133 0.000 0.855 227 Q CB -0.493 28.403 28.738 0.264 0.000 0.911 227 Q HN 0.470 8.761 8.270 0.034 0.000 0.438 228 Q N -0.105 119.666 119.800 -0.048 0.000 2.119 228 Q HA -0.274 nan 4.340 nan 0.000 0.201 228 Q C 2.525 178.275 176.000 -0.418 0.000 0.972 228 Q CA 2.879 58.647 55.803 -0.059 0.000 0.847 228 Q CB -0.156 28.663 28.738 0.135 0.000 0.903 228 Q HN -0.627 7.540 8.270 -0.003 0.100 0.433 229 L N 0.071 120.878 121.223 -0.694 0.000 1.994 229 L HA -0.373 nan 4.340 nan 0.000 0.208 229 L C 1.546 178.073 176.870 -0.571 0.000 1.071 229 L CA 3.508 57.655 54.840 -1.155 0.000 0.745 229 L CB -0.019 41.645 42.059 -0.660 0.000 0.892 229 L HN -0.466 7.434 8.230 -0.414 0.081 0.431 230 V N -1.360 118.243 119.914 -0.518 0.000 2.287 230 V HA -0.561 nan 4.120 nan 0.000 0.248 230 V C 1.975 177.857 176.094 -0.353 0.000 1.053 230 V CA 4.298 66.266 62.300 -0.553 0.000 1.027 230 V CB -1.167 30.130 31.823 -0.876 0.000 0.646 230 V HN 0.052 7.913 8.190 -0.548 0.000 0.447 231 A N -0.419 122.266 122.820 -0.226 0.000 1.908 231 A HA -0.319 nan 4.320 nan 0.000 0.218 231 A C 1.633 179.139 177.584 -0.131 0.000 1.181 231 A CA 3.173 55.140 52.037 -0.117 0.000 0.627 231 A CB -0.677 18.306 19.000 -0.028 0.000 0.818 231 A HN 0.088 8.107 8.150 -0.219 0.000 0.445 232 Y N -0.500 119.624 120.300 -0.293 0.000 2.163 232 Y HA -0.434 nan 4.550 nan 0.000 0.288 232 Y C 1.736 177.451 175.900 -0.308 0.000 1.136 232 Y CA 3.898 61.844 58.100 -0.257 0.000 1.147 232 Y CB 0.457 38.713 38.460 -0.339 0.000 0.987 232 Y HN -0.348 7.833 8.280 -0.166 0.000 0.509 233 Y N -3.681 116.498 120.300 -0.202 0.000 2.583 233 Y HA -0.241 nan 4.550 nan 0.000 0.293 233 Y C 2.222 177.916 175.900 -0.343 0.000 1.157 233 Y CA 2.734 60.675 58.100 -0.264 0.000 1.315 233 Y CB -0.939 37.361 38.460 -0.266 0.000 1.021 233 Y HN 0.064 8.252 8.280 -0.154 0.000 0.536 234 S N 1.227 116.787 115.700 -0.234 0.000 2.406 234 S HA -0.294 nan 4.470 nan 0.000 0.228 234 S C 0.373 174.817 174.600 -0.260 0.000 1.020 234 S CA 4.056 62.125 58.200 -0.218 0.000 0.965 234 S CB -0.305 62.794 63.200 -0.169 0.000 0.798 234 S HN -0.189 7.930 8.310 -0.243 0.045 0.488 235 K N -1.553 118.590 120.400 -0.428 0.000 2.308 235 K HA 0.122 nan 4.320 nan 0.000 0.197 235 K C 0.441 176.482 176.600 -0.932 0.000 1.049 235 K CA 0.728 56.628 56.287 -0.644 0.000 0.991 235 K CB 1.188 33.236 32.500 -0.753 0.000 0.836 235 K HN -0.631 7.241 8.250 -0.450 0.108 0.500 236 H N -0.987 117.824 119.070 -0.431 0.000 2.924 236 H HA 0.228 nan 4.556 nan 0.000 0.333 236 H C -0.944 174.298 175.328 -0.142 0.000 0.979 236 H CA -0.887 54.951 56.048 -0.351 0.000 1.326 236 H CB 1.902 31.335 29.762 -0.548 0.000 1.600 236 H HN -0.102 7.794 8.280 -0.639 0.000 0.520 237 A N 3.242 126.088 122.820 0.044 0.000 1.902 237 A HA -0.159 nan 4.320 nan 0.000 0.217 237 A C -0.456 177.256 177.584 0.214 0.000 1.181 237 A CA 1.668 53.763 52.037 0.096 0.000 0.623 237 A CB 0.496 19.485 19.000 -0.018 0.000 0.818 237 A HN 0.517 8.656 8.150 -0.018 0.000 0.443 238 D N -4.718 115.794 120.400 0.186 0.000 2.720 238 D HA -0.350 nan 4.640 nan 0.000 0.229 238 D C -0.021 176.384 176.300 0.175 0.000 1.198 238 D CA 0.913 55.038 54.000 0.208 0.000 0.639 238 D CB -1.568 39.427 40.800 0.326 0.000 1.003 238 D HN 0.178 8.626 8.370 0.130 0.000 0.411 239 G N -6.394 102.459 108.800 0.089 0.000 2.259 239 G HA2 -0.372 nan 3.960 nan 0.000 0.217 239 G HA3 -0.372 nan 3.960 nan 0.000 0.217 239 G C -0.412 174.491 174.900 0.005 0.000 1.001 239 G CA -0.232 44.903 45.100 0.059 0.000 0.627 239 G HN -0.184 8.150 8.290 0.072 0.000 0.501 240 L N 0.006 121.162 121.223 -0.111 0.000 2.473 240 L HA -0.129 nan 4.340 nan 0.000 0.268 240 L C 0.676 177.541 176.870 -0.008 0.000 1.215 240 L CA 0.137 54.823 54.840 -0.256 0.000 0.823 240 L CB 0.290 42.066 42.059 -0.472 0.000 1.099 240 L HN -0.376 7.649 8.230 -0.068 0.165 0.483 241 C N -3.251 116.123 119.300 0.123 0.000 2.410 241 C HA -0.259 nan 4.460 nan 0.000 0.281 241 C C -0.786 174.292 174.990 0.146 0.000 1.318 241 C CA 0.673 59.780 59.018 0.148 0.000 1.776 241 C CB 0.039 27.889 27.740 0.184 0.000 1.942 241 C HN 0.073 8.455 8.230 0.254 0.000 0.508 242 H N -2.529 116.546 119.070 0.008 0.000 3.094 242 H HA 0.111 nan 4.556 nan 0.000 0.346 242 H C -2.057 173.248 175.328 -0.039 0.000 1.238 242 H CA -1.164 54.885 56.048 0.002 0.000 1.209 242 H CB 1.647 31.425 29.762 0.025 0.000 1.911 242 H HN -0.698 7.605 8.280 0.086 0.028 0.540 243 R N 2.006 122.432 120.500 -0.123 0.000 2.758 243 R HA -0.066 nan 4.340 nan 0.000 0.263 243 R C -0.738 175.623 176.300 0.101 0.000 1.010 243 R CA 0.506 56.584 56.100 -0.037 0.000 1.114 243 R CB 0.569 30.805 30.300 -0.106 0.000 0.985 243 R HN 0.184 8.187 8.270 -0.445 0.000 0.439 244 L N 1.818 122.995 121.223 -0.076 0.000 2.360 244 L HA -0.056 nan 4.340 nan 0.000 0.276 244 L C 0.388 177.298 176.870 0.067 0.000 1.121 244 L CA 0.829 55.585 54.840 -0.141 0.000 0.845 244 L CB -0.400 41.226 42.059 -0.722 0.000 1.143 244 L HN 0.021 8.057 8.230 -0.144 0.107 0.452 245 T N 0.099 114.785 114.554 0.219 0.000 3.286 245 T HA 0.133 nan 4.350 nan 0.000 0.237 245 T C 0.480 175.318 174.700 0.230 0.000 0.969 245 T CA 0.070 62.278 62.100 0.181 0.000 1.298 245 T CB 1.012 69.951 68.868 0.118 0.000 1.053 245 T HN 0.569 8.854 8.240 0.274 0.119 0.402 246 T N 4.856 119.530 114.554 0.200 0.000 2.885 246 T HA 0.311 nan 4.350 nan 0.000 0.285 246 T C -1.414 173.238 174.700 -0.079 0.000 1.019 246 T CA -0.361 61.794 62.100 0.092 0.000 1.010 246 T CB 2.429 71.314 68.868 0.027 0.000 1.022 246 T HN -0.518 7.835 8.240 0.188 0.000 0.466 247 V N 1.475 121.277 119.914 -0.188 0.000 2.715 247 V HA 0.122 nan 4.120 nan 0.000 0.299 247 V C 0.455 176.414 176.094 -0.224 0.000 1.054 247 V CA -0.502 61.526 62.300 -0.452 0.000 1.077 247 V CB 0.066 31.795 31.823 -0.158 0.000 0.972 247 V HN 0.189 8.356 8.190 -0.038 0.000 0.484 248 C N 8.661 127.800 119.300 -0.270 0.000 2.419 248 C HA 0.038 nan 4.460 nan 0.000 0.398 248 C C -0.511 174.523 174.990 0.075 0.000 1.498 248 C CA -0.847 58.087 59.018 -0.140 0.000 1.494 248 C CB -0.935 26.573 27.740 -0.386 0.000 2.485 248 C HN 0.359 8.307 8.230 -0.471 0.000 0.608 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.138 63.100 0.064 0.000 0.800 249 P CB 0.000 31.715 31.700 0.026 0.000 0.726