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 3euu_1_A DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.454 175.510 -0.094 0.000 1.280 150 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 150 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 151 K N 0.858 121.159 120.400 -0.165 0.000 2.202 151 K HA 0.459 4.780 4.320 0.002 0.000 0.264 151 K C -0.240 176.162 176.600 -0.331 0.000 1.010 151 K CA -0.347 55.799 56.287 -0.235 0.000 0.940 151 K CB 1.564 33.878 32.500 -0.311 0.000 0.983 151 K HN 0.446 nan 8.250 nan 0.000 0.475 152 R N 0.065 120.446 120.500 -0.198 0.000 2.629 152 R HA 0.349 4.691 4.340 0.002 0.000 0.266 152 R C -1.411 174.937 176.300 0.080 0.000 1.051 152 R CA -0.518 55.518 56.100 -0.107 0.000 0.895 152 R CB 1.779 32.057 30.300 -0.035 0.000 1.246 152 R HN 0.782 nan 8.270 nan 0.000 0.459 153 A N 3.781 126.652 122.820 0.085 0.000 2.406 153 A HA 0.414 4.735 4.320 0.002 0.000 0.243 153 A C -2.245 175.399 177.584 0.099 0.000 1.082 153 A CA -1.011 51.097 52.037 0.119 0.000 0.786 153 A CB -0.213 18.823 19.000 0.060 0.000 1.029 153 A HN 0.472 nan 8.150 nan 0.000 0.495 154 P HA 0.363 nan 4.420 nan 0.000 0.269 154 P C -1.101 176.093 177.300 -0.176 0.000 1.215 154 P CA 0.649 63.652 63.100 -0.161 0.000 0.780 154 P CB 0.170 31.687 31.700 -0.306 0.000 0.898 155 Y N -2.346 117.696 120.300 -0.430 0.000 2.581 155 Y HA 0.597 5.148 4.550 0.001 0.000 0.337 155 Y C -1.660 173.990 175.900 -0.417 0.000 1.108 155 Y CA -1.732 56.091 58.100 -0.462 0.000 1.033 155 Y CB 0.412 38.732 38.460 -0.234 0.000 1.318 155 Y HN 0.328 nan 8.280 nan 0.000 0.459 156 W N 1.923 123.150 121.300 -0.122 0.000 2.287 156 W HA 0.449 5.110 4.660 0.002 0.000 0.313 156 W C 0.911 177.359 176.519 -0.119 0.000 1.267 156 W CA 0.031 57.248 57.345 -0.213 0.000 1.201 156 W CB 1.826 31.199 29.460 -0.144 0.000 1.196 156 W HN 0.820 nan 8.180 nan 0.000 0.536 157 T N -1.740 112.834 114.554 0.034 0.000 3.037 157 T HA 0.045 4.396 4.350 0.002 0.000 0.251 157 T C 0.394 175.136 174.700 0.069 0.000 1.079 157 T CA 0.178 62.303 62.100 0.043 0.000 1.067 157 T CB -0.037 68.788 68.868 -0.071 0.000 0.948 157 T HN 0.516 nan 8.240 nan 0.000 0.496 158 N N 1.120 119.850 118.700 0.051 0.000 2.722 158 N HA 0.137 4.878 4.740 0.002 0.000 0.242 158 N C 0.685 176.196 175.510 0.003 0.000 1.398 158 N CA 0.106 53.180 53.050 0.040 0.000 0.755 158 N CB 0.999 39.513 38.487 0.045 0.000 1.268 158 N HN 0.239 nan 8.380 nan 0.000 0.522 159 T N -1.504 113.052 114.554 0.003 0.000 3.155 159 T HA -0.039 4.313 4.350 0.002 0.000 0.264 159 T C 1.030 175.704 174.700 -0.043 0.000 1.160 159 T CA 0.735 62.796 62.100 -0.065 0.000 1.075 159 T CB 0.017 68.872 68.868 -0.021 0.000 0.921 159 T HN 0.443 nan 8.240 nan 0.000 0.533 160 E N 1.594 121.795 120.200 0.002 0.000 2.216 160 E HA -0.017 4.334 4.350 0.002 0.000 0.192 160 E C 1.820 178.443 176.600 0.039 0.000 0.988 160 E CA 0.684 57.097 56.400 0.022 0.000 0.834 160 E CB -0.068 29.650 29.700 0.031 0.000 0.772 160 E HN 0.602 nan 8.360 nan 0.000 0.479 161 K N 0.087 120.511 120.400 0.040 0.000 2.525 161 K HA 0.102 4.424 4.320 0.002 0.000 0.192 161 K C 1.596 178.266 176.600 0.117 0.000 1.029 161 K CA 0.502 56.834 56.287 0.075 0.000 1.029 161 K CB 0.182 32.728 32.500 0.075 0.000 0.814 161 K HN 0.101 nan 8.250 nan 0.000 0.503 162 M N -0.627 118.998 119.600 0.042 0.000 2.304 162 M HA 0.074 4.556 4.480 0.002 0.000 0.281 162 M C 1.216 177.590 176.300 0.123 0.000 1.014 162 M CA 0.101 55.419 55.300 0.030 0.000 1.054 162 M CB 0.541 32.822 32.600 -0.531 0.000 1.551 162 M HN 0.013 nan 8.290 nan 0.000 0.548 163 E N 1.955 122.207 120.200 0.088 0.000 2.068 163 E HA -0.219 4.132 4.350 0.002 0.000 0.207 163 E C 0.895 177.588 176.600 0.156 0.000 1.032 163 E CA 1.461 57.920 56.400 0.097 0.000 0.839 163 E CB -0.120 29.622 29.700 0.070 0.000 0.758 163 E HN 0.349 nan 8.360 nan 0.000 0.457 164 K N 1.281 121.796 120.400 0.192 0.000 2.336 164 K HA 0.023 4.344 4.320 0.002 0.000 0.290 164 K C 0.903 177.737 176.600 0.390 0.000 1.067 164 K CA 0.088 56.472 56.287 0.162 0.000 0.962 164 K CB 0.348 32.862 32.500 0.023 0.000 1.008 164 K HN -0.033 nan 8.250 nan 0.000 0.467 165 R N 2.891 123.555 120.500 0.274 0.000 2.173 165 R HA 0.121 4.462 4.340 0.002 0.000 0.208 165 R C 0.052 176.609 176.300 0.429 0.000 1.035 165 R CA 0.400 56.698 56.100 0.330 0.000 1.004 165 R CB 0.169 30.505 30.300 0.059 0.000 0.917 165 R HN 0.422 nan 8.270 nan 0.000 0.462 166 L N 1.868 123.233 121.223 0.236 0.000 2.280 166 L HA 0.312 4.654 4.340 0.002 0.000 0.287 166 L C -0.406 176.531 176.870 0.112 0.000 1.023 166 L CA -0.351 54.635 54.840 0.244 0.000 0.819 166 L CB 1.261 43.400 42.059 0.132 0.000 1.212 166 L HN 0.088 nan 8.230 nan 0.000 0.420 167 H N 3.048 122.253 119.070 0.226 0.000 2.589 167 H HA 0.550 5.107 4.556 0.002 0.000 0.335 167 H C -0.697 174.704 175.328 0.123 0.000 1.019 167 H CA -0.739 55.407 56.048 0.163 0.000 1.213 167 H CB 2.187 32.068 29.762 0.198 0.000 1.472 167 H HN 0.660 nan 8.280 nan 0.000 0.508 168 A N 3.854 126.761 122.820 0.146 0.000 2.256 168 A HA 0.506 4.827 4.320 0.002 0.000 0.317 168 A C 0.027 177.649 177.584 0.064 0.000 1.318 168 A CA -0.658 51.440 52.037 0.102 0.000 0.894 168 A CB 0.248 19.292 19.000 0.074 0.000 1.165 168 A HN 0.457 nan 8.150 nan 0.000 0.525 169 V N 0.518 120.458 119.914 0.045 0.000 2.735 169 V HA 0.841 4.962 4.120 0.002 0.000 0.310 169 V C -3.023 173.071 176.094 -0.001 0.000 1.061 169 V CA -2.678 59.627 62.300 0.008 0.000 0.913 169 V CB 1.983 33.788 31.823 -0.029 0.000 1.005 169 V HN 0.616 nan 8.190 nan 0.000 0.428 170 P HA 0.338 nan 4.420 nan 0.000 0.276 170 P C 0.132 177.424 177.300 -0.014 0.000 1.230 170 P CA 0.260 63.356 63.100 -0.006 0.000 0.776 170 P CB 0.966 32.661 31.700 -0.008 0.000 0.888 171 A N 3.027 125.842 122.820 -0.007 0.000 2.586 171 A HA 0.322 4.643 4.320 0.002 0.000 0.231 171 A C 0.816 178.390 177.584 -0.017 0.000 1.055 171 A CA 0.665 52.696 52.037 -0.010 0.000 0.756 171 A CB -0.628 18.371 19.000 -0.002 0.000 0.988 171 A HN 0.593 nan 8.150 nan 0.000 0.509 172 A N 3.286 126.092 122.820 -0.022 0.000 3.253 172 A HA 0.384 4.706 4.320 0.002 0.000 0.290 172 A C 0.242 177.802 177.584 -0.039 0.000 0.950 172 A CA -0.622 51.400 52.037 -0.026 0.000 0.986 172 A CB -0.196 18.793 19.000 -0.018 0.000 1.104 172 A HN 0.854 nan 8.150 nan 0.000 0.481 173 N N -0.235 118.435 118.700 -0.050 0.000 2.405 173 N HA 0.310 5.051 4.740 0.002 0.000 0.269 173 N C -0.332 175.122 175.510 -0.094 0.000 1.249 173 N CA 0.001 53.012 53.050 -0.065 0.000 0.974 173 N CB 0.722 39.170 38.487 -0.065 0.000 1.204 173 N HN 0.256 nan 8.380 nan 0.000 0.565 174 T N 0.777 115.264 114.554 -0.111 0.000 2.845 174 T HA 0.341 4.692 4.350 0.002 0.000 0.288 174 T C -0.068 174.497 174.700 -0.226 0.000 0.980 174 T CA -0.633 61.377 62.100 -0.151 0.000 1.071 174 T CB 0.921 69.711 68.868 -0.131 0.000 0.941 174 T HN 0.318 nan 8.240 nan 0.000 0.487 175 V N 1.235 120.950 119.914 -0.331 0.000 2.628 175 V HA 0.783 4.905 4.120 0.002 0.000 0.306 175 V C -0.567 175.145 176.094 -0.637 0.000 1.045 175 V CA -1.031 60.941 62.300 -0.545 0.000 0.905 175 V CB 1.782 33.143 31.823 -0.771 0.000 0.997 175 V HN 0.819 nan 8.190 nan 0.000 0.436 176 K N 3.807 123.799 120.400 -0.681 0.000 2.579 176 K HA 0.568 4.890 4.320 0.002 0.000 0.250 176 K C -2.073 174.169 176.600 -0.596 0.000 0.952 176 K CA -0.485 55.484 56.287 -0.530 0.000 0.857 176 K CB 1.389 33.715 32.500 -0.290 0.000 1.123 176 K HN 0.659 nan 8.250 nan 0.000 0.433 177 F N 2.525 122.209 119.950 -0.443 0.000 2.425 177 F HA 0.557 5.086 4.527 0.002 0.000 0.331 177 F C 0.230 176.002 175.800 -0.048 0.000 1.085 177 F CA -0.646 57.066 58.000 -0.481 0.000 1.028 177 F CB 1.606 40.254 39.000 -0.587 0.000 1.177 177 F HN 0.354 nan 8.300 nan 0.000 0.487 178 R N 0.901 121.599 120.500 0.329 0.000 2.673 178 R HA 0.668 5.009 4.340 0.002 0.000 0.281 178 R C -1.831 174.725 176.300 0.426 0.000 0.991 178 R CA -0.561 55.795 56.100 0.426 0.000 0.896 178 R CB 1.817 32.272 30.300 0.258 0.000 1.201 178 R HN 0.628 nan 8.270 nan 0.000 0.457 179 c N 3.091 121.929 118.600 0.396 0.000 3.335 179 c HA 0.315 4.886 4.570 0.002 0.000 0.217 179 c C -2.479 171.682 174.090 0.119 0.000 1.330 179 c CA -1.753 54.614 56.329 0.063 0.000 1.470 179 c CB 0.313 42.807 42.510 -0.026 0.000 1.806 179 c HN 0.563 nan 8.230 nan 0.000 0.468 180 P HA 0.325 nan 4.420 nan 0.000 0.266 180 P C -0.168 176.862 177.300 -0.450 0.000 1.215 180 P CA 1.043 64.017 63.100 -0.211 0.000 0.763 180 P CB 0.653 32.350 31.700 -0.005 0.000 0.806 181 A N 3.152 125.229 122.820 -1.237 0.000 2.532 181 A HA 0.916 5.237 4.320 0.002 0.000 0.290 181 A C -0.310 176.654 177.584 -1.035 0.000 1.143 181 A CA -0.385 51.034 52.037 -1.030 0.000 0.728 181 A CB 1.793 20.143 19.000 -1.082 0.000 1.317 181 A HN 0.539 nan 8.150 nan 0.000 0.414 182 G N -1.822 106.361 108.800 -1.028 0.000 2.798 182 G HA2 0.914 4.875 3.960 0.002 0.000 0.286 182 G HA3 0.914 4.875 3.960 0.002 0.000 0.286 182 G C -0.234 174.326 174.900 -0.566 0.000 1.389 182 G CA -0.299 44.330 45.100 -0.786 0.000 0.894 182 G HN 2.229 nan 8.290 nan 0.000 0.488 183 G N -0.803 107.943 108.800 -0.091 0.000 2.350 183 G HA2 0.424 4.385 3.960 0.002 0.000 0.304 183 G HA3 0.424 4.385 3.960 0.002 0.000 0.304 183 G C -2.180 172.792 174.900 0.119 0.000 1.421 183 G CA -0.577 44.586 45.100 0.106 0.000 0.934 183 G HN 1.133 nan 8.290 nan 0.000 0.632 184 N N 0.763 119.542 118.700 0.132 0.000 2.519 184 N HA 0.635 5.376 4.740 0.002 0.000 0.291 184 N C -2.816 172.798 175.510 0.173 0.000 1.107 184 N CA -1.354 51.767 53.050 0.118 0.000 0.904 184 N CB 3.128 41.661 38.487 0.077 0.000 1.500 184 N HN 0.349 nan 8.380 nan 0.000 0.510 185 P HA 0.104 nan 4.420 nan 0.000 0.272 185 P C 0.100 177.473 177.300 0.121 0.000 1.240 185 P CA -0.517 62.662 63.100 0.132 0.000 0.791 185 P CB 0.465 32.235 31.700 0.115 0.000 0.978 186 M N 2.774 122.443 119.600 0.115 0.000 2.409 186 M HA 0.068 4.549 4.480 0.002 0.000 0.376 186 M C -2.234 174.163 176.300 0.161 0.000 1.631 186 M CA -1.166 54.224 55.300 0.150 0.000 0.987 186 M CB -1.111 31.568 32.600 0.132 0.000 2.090 186 M HN 0.164 nan 8.290 nan 0.000 0.474 187 P HA 0.332 nan 4.420 nan 0.000 0.277 187 P C -0.979 176.476 177.300 0.258 0.000 1.240 187 P CA -0.502 62.698 63.100 0.167 0.000 0.798 187 P CB 0.367 32.113 31.700 0.077 0.000 0.979 188 T N -1.183 113.470 114.554 0.165 0.000 2.918 188 T HA 0.645 4.996 4.350 0.002 0.000 0.283 188 T C -0.028 174.793 174.700 0.202 0.000 1.001 188 T CA -0.782 61.410 62.100 0.153 0.000 1.041 188 T CB 0.763 69.686 68.868 0.091 0.000 1.028 188 T HN 0.439 nan 8.240 nan 0.000 0.511 189 M N 2.168 121.887 119.600 0.199 0.000 2.395 189 M HA 0.576 5.057 4.480 0.002 0.000 0.307 189 M C -1.062 175.323 176.300 0.142 0.000 1.091 189 M CA -0.821 54.598 55.300 0.199 0.000 0.919 189 M CB 1.768 34.568 32.600 0.333 0.000 1.662 189 M HN 1.013 nan 8.290 nan 0.000 0.440 190 R N 2.360 122.882 120.500 0.037 0.000 2.739 190 R HA 0.665 5.006 4.340 0.002 0.000 0.271 190 R C -2.406 173.888 176.300 -0.011 0.000 1.010 190 R CA -0.838 55.340 56.100 0.130 0.000 0.897 190 R CB 1.234 31.625 30.300 0.153 0.000 1.236 190 R HN 0.675 nan 8.270 nan 0.000 0.466 191 W N 1.680 123.105 121.300 0.209 0.000 2.666 191 W HA 0.603 5.264 4.660 0.002 0.000 0.334 191 W C -0.681 175.978 176.519 0.235 0.000 1.051 191 W CA -0.706 56.773 57.345 0.222 0.000 1.224 191 W CB 1.763 31.370 29.460 0.245 0.000 1.405 191 W HN 0.252 nan 8.180 nan 0.000 0.513 192 L N 2.541 123.995 121.223 0.384 0.000 2.354 192 L HA 0.597 4.939 4.340 0.002 0.000 0.269 192 L C -0.289 176.610 176.870 0.048 0.000 1.005 192 L CA -1.362 53.611 54.840 0.220 0.000 0.819 192 L CB 1.956 44.074 42.059 0.097 0.000 1.311 192 L HN 0.314 nan 8.230 nan 0.000 0.423 193 K N 2.632 122.955 120.400 -0.128 0.000 2.394 193 K HA 0.289 4.610 4.320 0.002 0.000 0.260 193 K C -0.465 175.939 176.600 -0.326 0.000 0.967 193 K CA -0.448 55.511 56.287 -0.547 0.000 0.855 193 K CB 0.657 32.685 32.500 -0.787 0.000 1.101 193 K HN 0.650 nan 8.250 nan 0.000 0.433 194 N N 3.293 121.796 118.700 -0.329 0.000 2.727 194 N HA -0.207 4.535 4.740 0.002 0.000 0.249 194 N C 0.509 175.954 175.510 -0.108 0.000 1.048 194 N CA 1.509 54.447 53.050 -0.187 0.000 0.714 194 N CB -1.357 37.030 38.487 -0.167 0.000 0.959 194 N HN 1.107 nan 8.380 nan 0.000 0.544 195 G N -1.665 107.085 108.800 -0.083 0.000 2.179 195 G HA2 -0.351 3.610 3.960 0.002 0.000 0.260 195 G HA3 -0.351 3.610 3.960 0.002 0.000 0.260 195 G C -0.004 174.892 174.900 -0.006 0.000 0.977 195 G CA 0.974 46.052 45.100 -0.037 0.000 0.641 195 G HN 0.553 nan 8.290 nan 0.000 0.533 196 K N 0.397 120.796 120.400 -0.002 0.000 2.328 196 K HA 0.463 4.784 4.320 0.002 0.000 0.246 196 K C -0.040 176.632 176.600 0.119 0.000 0.955 196 K CA -0.877 55.436 56.287 0.043 0.000 0.817 196 K CB 2.058 34.567 32.500 0.015 0.000 1.208 196 K HN 0.256 nan 8.250 nan 0.000 0.432 197 E N 2.588 122.886 120.200 0.164 0.000 2.585 197 E HA -0.096 4.255 4.350 0.002 0.000 0.252 197 E C -1.281 175.569 176.600 0.416 0.000 0.981 197 E CA 0.107 56.660 56.400 0.255 0.000 0.943 197 E CB 0.314 30.142 29.700 0.214 0.000 0.923 197 E HN 0.398 nan 8.360 nan 0.000 0.486 198 F N 5.183 125.298 119.950 0.276 0.000 2.390 198 F HA 0.292 4.820 4.527 0.001 0.000 0.361 198 F C -0.251 175.829 175.800 0.466 0.000 1.124 198 F CA -0.659 57.565 58.000 0.374 0.000 1.149 198 F CB 0.429 39.575 39.000 0.243 0.000 1.160 198 F HN 0.314 nan 8.300 nan 0.000 0.501 199 K N 4.562 125.120 120.400 0.263 0.000 2.281 199 K HA 0.216 4.537 4.320 0.002 0.000 0.242 199 K C 0.744 177.153 176.600 -0.319 0.000 0.971 199 K CA -0.977 55.233 56.287 -0.128 0.000 0.834 199 K CB 1.733 34.062 32.500 -0.285 0.000 1.181 199 K HN 0.550 nan 8.250 nan 0.000 0.435 200 Q N 1.494 121.056 119.800 -0.397 0.000 2.118 200 Q HA -0.254 4.087 4.340 0.002 0.000 0.211 200 Q C 1.436 177.277 176.000 -0.265 0.000 0.998 200 Q CA 1.868 57.394 55.803 -0.461 0.000 0.872 200 Q CB -0.100 28.381 28.738 -0.427 0.000 0.925 200 Q HN 0.721 nan 8.270 nan 0.000 0.414 201 E N -0.151 119.885 120.200 -0.273 0.000 2.515 201 E HA -0.172 4.179 4.350 0.002 0.000 0.201 201 E C 0.863 177.410 176.600 -0.088 0.000 1.071 201 E CA 0.763 57.054 56.400 -0.182 0.000 0.880 201 E CB -0.396 29.193 29.700 -0.185 0.000 0.828 201 E HN 0.626 nan 8.360 nan 0.000 0.540 202 H N 1.073 120.174 119.070 0.053 0.000 2.548 202 H HA 0.119 4.675 4.556 0.001 0.000 0.268 202 H C 0.706 176.153 175.328 0.199 0.000 0.975 202 H CA 0.545 56.689 56.048 0.160 0.000 1.195 202 H CB 0.264 30.206 29.762 0.300 0.000 1.397 202 H HN 0.171 nan 8.280 nan 0.000 0.572 203 R N -0.241 120.413 120.500 0.257 0.000 2.740 203 R HA 0.198 4.539 4.340 0.002 0.000 0.273 203 R C -0.081 176.285 176.300 0.109 0.000 0.998 203 R CA -0.768 55.461 56.100 0.215 0.000 0.900 203 R CB 1.091 31.566 30.300 0.291 0.000 1.223 203 R HN -0.170 nan 8.270 nan 0.000 0.466 204 I N 1.562 122.181 120.570 0.082 0.000 2.151 204 I HA -0.175 3.996 4.170 0.002 0.000 0.243 204 I C 2.055 178.182 176.117 0.017 0.000 1.080 204 I CA 2.402 63.725 61.300 0.039 0.000 1.339 204 I CB -1.357 36.663 38.000 0.033 0.000 1.039 204 I HN 1.025 nan 8.210 nan 0.000 0.409 205 G N -0.627 108.189 108.800 0.027 0.000 2.920 205 G HA2 0.317 4.278 3.960 0.002 0.000 0.208 205 G HA3 0.317 4.278 3.960 0.002 0.000 0.208 205 G C 1.117 176.005 174.900 -0.019 0.000 1.159 205 G CA 0.575 45.676 45.100 0.002 0.000 0.784 205 G HN 0.702 nan 8.290 nan 0.000 0.535 206 G N -0.101 108.692 108.800 -0.013 0.000 2.578 206 G HA2 -0.022 3.939 3.960 0.002 0.000 0.275 206 G HA3 -0.022 3.939 3.960 0.002 0.000 0.275 206 G C -0.071 174.827 174.900 -0.004 0.000 1.271 206 G CA 0.544 45.578 45.100 -0.110 0.000 0.941 206 G HN 1.564 nan 8.290 nan 0.000 0.564 207 Y N -2.902 117.314 120.300 -0.140 0.000 2.689 207 Y HA 0.812 5.363 4.550 0.001 0.000 0.333 207 Y C -0.692 175.136 175.900 -0.121 0.000 1.208 207 Y CA -1.535 56.490 58.100 -0.124 0.000 1.055 207 Y CB 1.057 39.440 38.460 -0.128 0.000 1.304 207 Y HN 0.518 nan 8.280 nan 0.000 0.455 208 K N 1.691 122.163 120.400 0.120 0.000 2.292 208 K HA 0.637 4.959 4.320 0.002 0.000 0.257 208 K C -1.422 175.249 176.600 0.119 0.000 0.940 208 K CA -0.993 55.316 56.287 0.037 0.000 0.811 208 K CB 2.785 35.272 32.500 -0.022 0.000 1.120 208 K HN 0.621 nan 8.250 nan 0.000 0.428 209 V N 3.024 123.013 119.914 0.126 0.000 2.398 209 V HA 0.360 4.481 4.120 0.002 0.000 0.286 209 V C 0.261 176.407 176.094 0.086 0.000 1.026 209 V CA -0.804 61.587 62.300 0.151 0.000 0.868 209 V CB 1.412 33.391 31.823 0.260 0.000 0.982 209 V HN 0.558 nan 8.190 nan 0.000 0.443 210 R N 3.911 124.461 120.500 0.083 0.000 2.278 210 R HA 0.296 4.637 4.340 0.002 0.000 0.322 210 R C 0.847 177.174 176.300 0.045 0.000 1.058 210 R CA -0.420 55.718 56.100 0.063 0.000 0.991 210 R CB 0.331 30.654 30.300 0.038 0.000 1.140 210 R HN 0.726 nan 8.270 nan 0.000 0.518 211 N N 2.051 120.722 118.700 -0.048 0.000 2.091 211 N HA -0.228 4.513 4.740 0.002 0.000 0.193 211 N C 0.870 176.073 175.510 -0.512 0.000 1.021 211 N CA 1.683 54.575 53.050 -0.263 0.000 0.862 211 N CB 0.180 38.540 38.487 -0.212 0.000 1.018 211 N HN 0.577 nan 8.380 nan 0.000 0.429 212 Q N -0.673 118.968 119.800 -0.265 0.000 2.369 212 Q HA -0.016 4.325 4.340 0.002 0.000 0.206 212 Q C 0.690 176.454 176.000 -0.394 0.000 0.963 212 Q CA 1.133 56.746 55.803 -0.318 0.000 0.894 212 Q CB -0.138 28.491 28.738 -0.182 0.000 0.965 212 Q HN 0.601 nan 8.270 nan 0.000 0.475 213 H N -2.940 116.048 119.070 -0.137 0.000 2.755 213 H HA 0.150 4.707 4.556 0.002 0.000 0.273 213 H C -0.847 174.641 175.328 0.266 0.000 1.055 213 H CA -0.783 55.318 56.048 0.089 0.000 1.191 213 H CB 0.124 29.936 29.762 0.082 0.000 1.536 213 H HN 0.181 nan 8.280 nan 0.000 0.529 214 W N 1.892 123.339 121.300 0.245 0.000 6.170 214 W HA -0.243 4.418 4.660 0.001 0.000 0.394 214 W C -0.137 176.619 176.519 0.395 0.000 1.480 214 W CA 0.648 58.166 57.345 0.288 0.000 1.027 214 W CB -2.350 27.245 29.460 0.225 0.000 2.638 214 W HN 0.237 nan 8.180 nan 0.000 1.547 215 S N -0.650 115.320 115.700 0.450 0.000 2.542 215 S HA 0.847 5.318 4.470 0.002 0.000 0.293 215 S C -0.967 173.711 174.600 0.130 0.000 1.089 215 S CA -1.321 57.078 58.200 0.331 0.000 0.961 215 S CB 2.660 65.967 63.200 0.178 0.000 1.062 215 S HN 0.392 nan 8.310 nan 0.000 0.483 216 L N 2.384 123.495 121.223 -0.186 0.000 2.322 216 L HA 0.743 5.084 4.340 0.002 0.000 0.281 216 L C -1.486 175.155 176.870 -0.381 0.000 1.014 216 L CA -0.702 53.811 54.840 -0.545 0.000 0.815 216 L CB 0.950 42.143 42.059 -1.444 0.000 1.247 216 L HN 0.826 nan 8.230 nan 0.000 0.421 217 I N 5.598 126.020 120.570 -0.246 0.000 2.466 217 I HA 0.465 4.636 4.170 0.002 0.000 0.289 217 I C -0.756 175.271 176.117 -0.149 0.000 1.026 217 I CA -0.489 60.678 61.300 -0.222 0.000 1.078 217 I CB 2.000 39.912 38.000 -0.148 0.000 1.249 217 I HN 0.568 nan 8.210 nan 0.000 0.429 218 M N 5.440 124.915 119.600 -0.209 0.000 2.142 218 M HA 0.383 4.864 4.480 0.002 0.000 0.299 218 M C -0.792 175.431 176.300 -0.129 0.000 0.960 218 M CA -0.382 54.846 55.300 -0.120 0.000 0.920 218 M CB 1.978 34.493 32.600 -0.142 0.000 1.541 218 M HN 0.480 nan 8.290 nan 0.000 0.429 219 E N 1.263 121.418 120.200 -0.075 0.000 2.277 219 E HA 0.396 4.747 4.350 0.002 0.000 0.274 219 E C -0.287 176.281 176.600 -0.053 0.000 1.022 219 E CA -0.490 55.866 56.400 -0.074 0.000 0.853 219 E CB 1.157 30.822 29.700 -0.058 0.000 1.086 219 E HN 0.701 nan 8.360 nan 0.000 0.397 220 S N 0.249 115.915 115.700 -0.056 0.000 3.477 220 S HA -0.148 4.323 4.470 0.002 0.000 0.426 220 S C 0.085 174.667 174.600 -0.030 0.000 0.874 220 S CA 0.245 58.422 58.200 -0.038 0.000 1.341 220 S CB -1.752 61.434 63.200 -0.023 0.000 0.917 220 S HN 0.500 nan 8.310 nan 0.000 0.607 221 V N 0.352 120.239 119.914 -0.046 0.000 2.811 221 V HA 0.768 4.889 4.120 0.002 0.000 0.302 221 V C 0.763 176.853 176.094 -0.008 0.000 1.063 221 V CA -0.140 62.140 62.300 -0.034 0.000 1.088 221 V CB 1.365 33.148 31.823 -0.066 0.000 0.982 221 V HN 0.943 nan 8.190 nan 0.000 0.485 222 V N -0.109 119.812 119.914 0.013 0.000 3.074 222 V HA 0.618 4.740 4.120 0.002 0.000 0.314 222 V C -2.048 174.064 176.094 0.030 0.000 1.117 222 V CA -2.115 60.198 62.300 0.021 0.000 1.014 222 V CB 1.296 33.136 31.823 0.030 0.000 1.057 222 V HN 0.574 nan 8.190 nan 0.000 0.438 223 P HA -0.144 nan 4.420 nan 0.000 0.216 223 P C 1.787 179.111 177.300 0.041 0.000 1.150 223 P CA 2.338 65.458 63.100 0.033 0.000 0.843 223 P CB 0.025 31.742 31.700 0.029 0.000 0.787 224 S N -1.714 114.013 115.700 0.046 0.000 2.547 224 S HA -0.124 4.347 4.470 0.002 0.000 0.235 224 S C 1.434 176.075 174.600 0.069 0.000 0.980 224 S CA 0.991 59.223 58.200 0.052 0.000 0.941 224 S CB -1.012 62.223 63.200 0.058 0.000 0.763 224 S HN 0.099 nan 8.310 nan 0.000 0.532 225 D N 2.248 122.697 120.400 0.082 0.000 2.363 225 D HA 0.011 4.652 4.640 0.002 0.000 0.220 225 D C 0.863 177.244 176.300 0.135 0.000 0.994 225 D CA 0.437 54.511 54.000 0.124 0.000 0.890 225 D CB -0.076 40.780 40.800 0.093 0.000 0.906 225 D HN 0.688 nan 8.370 nan 0.000 0.530 226 K N 0.785 121.224 120.400 0.066 0.000 2.380 226 K HA 0.372 4.693 4.320 0.002 0.000 0.267 226 K C 0.633 177.214 176.600 -0.033 0.000 0.990 226 K CA -0.023 56.280 56.287 0.027 0.000 0.946 226 K CB 1.155 33.671 32.500 0.026 0.000 0.937 226 K HN 0.034 nan 8.250 nan 0.000 0.491 227 G N 0.848 109.557 108.800 -0.152 0.000 2.362 227 G HA2 -0.032 3.929 3.960 0.002 0.000 0.288 227 G HA3 -0.032 3.929 3.960 0.002 0.000 0.288 227 G C -1.763 172.957 174.900 -0.300 0.000 1.305 227 G CA -0.999 43.969 45.100 -0.221 0.000 0.910 227 G HN 0.572 nan 8.290 nan 0.000 0.518 228 N N -0.015 118.529 118.700 -0.259 0.000 2.426 228 N HA 0.567 5.309 4.740 0.002 0.000 0.275 228 N C -1.467 173.770 175.510 -0.455 0.000 1.019 228 N CA -0.021 52.926 53.050 -0.172 0.000 0.941 228 N CB 1.124 39.576 38.487 -0.059 0.000 1.123 228 N HN 0.405 nan 8.380 nan 0.000 0.486 229 Y N 0.369 120.580 120.300 -0.149 0.000 2.334 229 Y HA 0.320 4.871 4.550 0.002 0.000 0.336 229 Y C 0.347 176.285 175.900 0.065 0.000 0.960 229 Y CA -0.505 57.553 58.100 -0.070 0.000 1.164 229 Y CB 1.583 39.920 38.460 -0.205 0.000 1.155 229 Y HN 0.236 nan 8.280 nan 0.000 0.478 230 T N 3.337 118.016 114.554 0.209 0.000 2.807 230 T HA 0.388 4.739 4.350 0.002 0.000 0.279 230 T C -0.603 174.059 174.700 -0.063 0.000 0.993 230 T CA -0.705 61.426 62.100 0.051 0.000 0.970 230 T CB 0.197 69.051 68.868 -0.024 0.000 0.950 230 T HN 0.758 nan 8.240 nan 0.000 0.441 231 c N 2.252 120.596 118.600 -0.427 0.000 2.330 231 c HA 0.875 5.447 4.570 0.002 0.000 0.344 231 c C -0.036 173.891 174.090 -0.273 0.000 1.273 231 c CA -0.877 54.904 56.329 -0.912 0.000 1.879 231 c CB -0.672 41.046 42.510 -1.320 0.000 2.376 231 c HN 0.624 nan 8.230 nan 0.000 0.534 232 V N 4.657 124.441 119.914 -0.216 0.000 2.407 232 V HA 0.501 4.622 4.120 0.002 0.000 0.291 232 V C -0.154 175.923 176.094 -0.028 0.000 1.018 232 V CA -0.260 62.009 62.300 -0.052 0.000 0.842 232 V CB 1.319 33.127 31.823 -0.026 0.000 0.996 232 V HN 0.850 nan 8.190 nan 0.000 0.426 233 V N 5.125 125.032 119.914 -0.011 0.000 2.384 233 V HA 0.569 4.690 4.120 0.002 0.000 0.287 233 V C -0.172 175.877 176.094 -0.075 0.000 1.020 233 V CA -0.417 61.869 62.300 -0.023 0.000 0.850 233 V CB 1.587 33.345 31.823 -0.108 0.000 0.987 233 V HN 0.964 nan 8.190 nan 0.000 0.436 234 E N 3.937 124.128 120.200 -0.016 0.000 2.367 234 E HA 0.650 5.001 4.350 0.002 0.000 0.273 234 E C -1.178 175.416 176.600 -0.010 0.000 0.903 234 E CA -0.844 55.538 56.400 -0.030 0.000 0.764 234 E CB 2.885 32.575 29.700 -0.018 0.000 1.252 234 E HN 0.841 nan 8.360 nan 0.000 0.446 235 N N -0.714 117.965 118.700 -0.036 0.000 3.243 235 N HA 0.099 4.841 4.740 0.002 0.000 0.280 235 N C -0.094 175.323 175.510 -0.155 0.000 1.545 235 N CA -0.681 52.339 53.050 -0.050 0.000 0.854 235 N CB 0.409 38.908 38.487 0.019 0.000 1.612 235 N HN 0.387 nan 8.380 nan 0.000 0.577 236 E N -1.226 118.776 120.200 -0.330 0.000 2.268 236 E HA -0.062 4.289 4.350 0.002 0.000 0.195 236 E C 0.085 176.290 176.600 -0.659 0.000 0.995 236 E CA 1.005 57.089 56.400 -0.527 0.000 0.836 236 E CB -0.300 29.007 29.700 -0.656 0.000 0.763 236 E HN 0.518 nan 8.360 nan 0.000 0.491 237 Y N -0.155 120.137 120.300 -0.014 0.000 2.471 237 Y HA 0.278 4.830 4.550 0.004 0.000 0.286 237 Y C 0.952 176.832 175.900 -0.034 0.000 1.188 237 Y CA -0.035 58.052 58.100 -0.021 0.000 1.286 237 Y CB 0.939 39.388 38.460 -0.017 0.000 1.072 237 Y HN -0.058 nan 8.280 nan 0.000 0.517 238 G N -0.983 107.807 108.800 -0.016 0.000 2.339 238 G HA2 0.310 4.271 3.960 0.002 0.000 0.302 238 G HA3 0.310 4.271 3.960 0.002 0.000 0.302 238 G C -1.727 173.135 174.900 -0.064 0.000 1.425 238 G CA -0.876 44.205 45.100 -0.031 0.000 0.899 238 G HN -0.148 nan 8.290 nan 0.000 0.619 239 S N -0.357 115.300 115.700 -0.072 0.000 2.672 239 S HA 0.741 5.212 4.470 0.002 0.000 0.291 239 S C -0.323 174.217 174.600 -0.100 0.000 1.145 239 S CA -0.595 57.558 58.200 -0.078 0.000 1.013 239 S CB 0.325 63.497 63.200 -0.047 0.000 1.017 239 S HN 1.317 nan 8.310 nan 0.000 0.487 240 I N 3.164 123.640 120.570 -0.156 0.000 2.689 240 I HA 0.714 4.886 4.170 0.002 0.000 0.299 240 I C -0.816 175.305 176.117 0.008 0.000 1.059 240 I CA -0.855 60.347 61.300 -0.163 0.000 1.055 240 I CB 2.315 40.030 38.000 -0.474 0.000 1.243 240 I HN 0.675 nan 8.210 nan 0.000 0.425 241 N N 2.516 121.325 118.700 0.181 0.000 2.357 241 N HA 0.507 5.248 4.740 0.002 0.000 0.284 241 N C -1.715 174.014 175.510 0.367 0.000 1.236 241 N CA -0.668 52.538 53.050 0.260 0.000 0.774 241 N CB 2.595 41.130 38.487 0.080 0.000 1.534 241 N HN 0.913 nan 8.380 nan 0.000 0.478 242 H N -0.749 118.335 119.070 0.023 0.000 2.974 242 H HA 0.444 5.001 4.556 0.002 0.000 0.366 242 H C -1.632 173.512 175.328 -0.306 0.000 1.155 242 H CA -0.115 55.799 56.048 -0.223 0.000 1.186 242 H CB 2.324 31.748 29.762 -0.563 0.000 1.799 242 H HN 0.571 nan 8.280 nan 0.000 0.541 243 T N 4.376 118.479 114.554 -0.752 0.000 2.812 243 T HA 0.318 4.669 4.350 0.002 0.000 0.282 243 T C -1.190 173.071 174.700 -0.732 0.000 0.990 243 T CA -0.458 61.322 62.100 -0.533 0.000 0.960 243 T CB 0.283 68.975 68.868 -0.292 0.000 0.948 243 T HN 0.358 nan 8.240 nan 0.000 0.438 244 Y N 1.256 121.379 120.300 -0.294 0.000 2.420 244 Y HA 0.501 5.052 4.550 0.002 0.000 0.334 244 Y C 0.401 176.217 175.900 -0.141 0.000 1.094 244 Y CA -0.876 57.044 58.100 -0.299 0.000 1.126 244 Y CB 1.277 39.239 38.460 -0.831 0.000 1.217 244 Y HN 0.682 nan 8.280 nan 0.000 0.462 245 H N 2.500 121.658 119.070 0.146 0.000 2.481 245 H HA 0.535 5.092 4.556 0.002 0.000 0.333 245 H C -1.804 173.690 175.328 0.276 0.000 1.066 245 H CA -0.828 55.309 56.048 0.149 0.000 1.209 245 H CB 1.190 31.007 29.762 0.091 0.000 1.445 245 H HN 0.574 nan 8.280 nan 0.000 0.488 246 L N 4.789 125.758 121.223 -0.423 0.000 2.322 246 L HA 0.407 4.748 4.340 0.002 0.000 0.281 246 L C -1.176 175.559 176.870 -0.225 0.000 1.014 246 L CA -0.274 54.523 54.840 -0.072 0.000 0.815 246 L CB 1.522 43.687 42.059 0.177 0.000 1.247 246 L HN 0.712 nan 8.230 nan 0.000 0.421 247 D N 4.181 124.602 120.400 0.034 0.000 2.481 247 D HA 0.321 4.962 4.640 0.002 0.000 0.246 247 D C -1.017 175.324 176.300 0.068 0.000 1.109 247 D CA -0.124 53.933 54.000 0.096 0.000 0.845 247 D CB 2.480 43.386 40.800 0.176 0.000 1.160 247 D HN 0.246 nan 8.370 nan 0.000 0.534 248 V N 3.545 123.488 119.914 0.048 0.000 2.348 248 V HA 0.172 4.293 4.120 0.002 0.000 0.270 248 V C 0.901 177.015 176.094 0.033 0.000 1.037 248 V CA -0.605 61.712 62.300 0.030 0.000 0.872 248 V CB 1.272 33.108 31.823 0.021 0.000 1.002 248 V HN 0.269 nan 8.190 nan 0.000 0.464 249 V N 0.000 119.931 119.914 0.028 0.000 2.409 249 V HA 0.000 4.121 4.120 0.002 0.000 0.244 249 V CA 0.000 62.316 62.300 0.026 0.000 1.235 249 V CB 0.000 31.836 31.823 0.022 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556