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 3dar_1_A DATA FIRST_RESID 151 DATA SEQUENCE KRAPYWTNTE KMEKRLHAVP AANTVKFRcP AGGNPMPTMR WLKNGKEFKQ DATA SEQUENCE EHRIGGYKVR NQHWSLIMES VVPSDKGNYT cVVENEYGSI NHTYHLDVV 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.466 176.600 -0.224 0.000 0.988 151 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 151 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 152 R N 0.137 120.564 120.500 -0.123 0.000 2.709 152 R HA 0.661 5.001 4.340 0.001 0.000 0.270 152 R C -1.493 174.883 176.300 0.128 0.000 1.038 152 R CA -0.460 55.595 56.100 -0.077 0.000 0.872 152 R CB 0.912 31.182 30.300 -0.050 0.000 1.259 152 R HN 0.053 nan 8.270 nan 0.000 0.473 153 A N 2.009 124.890 122.820 0.102 0.000 2.406 153 A HA 0.493 4.814 4.320 0.001 0.000 0.243 153 A C -2.137 175.502 177.584 0.091 0.000 1.082 153 A CA -1.196 50.916 52.037 0.126 0.000 0.786 153 A CB -0.390 18.648 19.000 0.062 0.000 1.029 153 A HN 0.577 nan 8.150 nan 0.000 0.495 154 P HA 0.369 nan 4.420 nan 0.000 0.269 154 P C -1.114 176.045 177.300 -0.236 0.000 1.215 154 P CA 0.623 63.601 63.100 -0.204 0.000 0.780 154 P CB 0.145 31.648 31.700 -0.328 0.000 0.898 155 Y N -2.297 117.713 120.300 -0.483 0.000 2.581 155 Y HA 0.598 5.148 4.550 0.001 0.000 0.337 155 Y C -1.613 173.970 175.900 -0.527 0.000 1.108 155 Y CA -1.727 56.060 58.100 -0.523 0.000 1.033 155 Y CB 0.451 38.758 38.460 -0.256 0.000 1.318 155 Y HN 0.311 nan 8.280 nan 0.000 0.459 156 W N 2.675 123.928 121.300 -0.078 0.000 2.304 156 W HA 0.405 5.065 4.660 -0.000 0.000 0.313 156 W C 1.157 177.625 176.519 -0.084 0.000 1.323 156 W CA 0.177 57.413 57.345 -0.181 0.000 1.223 156 W CB 1.625 31.006 29.460 -0.131 0.000 1.237 156 W HN 0.868 nan 8.180 nan 0.000 0.535 157 T N -1.261 113.312 114.554 0.032 0.000 2.770 157 T HA -0.123 4.227 4.350 0.001 0.000 0.258 157 T C 0.601 175.361 174.700 0.100 0.000 1.039 157 T CA 0.812 62.947 62.100 0.059 0.000 1.143 157 T CB -0.151 68.691 68.868 -0.043 0.000 0.866 157 T HN 0.263 nan 8.240 nan 0.000 0.428 158 N N 1.784 120.526 118.700 0.071 0.000 2.569 158 N HA 0.258 4.998 4.740 0.001 0.000 0.254 158 N C 0.712 176.232 175.510 0.018 0.000 1.004 158 N CA -0.035 53.050 53.050 0.057 0.000 0.904 158 N CB 1.741 40.263 38.487 0.059 0.000 1.165 158 N HN 0.426 nan 8.380 nan 0.000 0.513 159 T N 0.003 114.564 114.554 0.012 0.000 3.067 159 T HA 0.039 4.390 4.350 0.001 0.000 0.261 159 T C 1.136 175.807 174.700 -0.048 0.000 1.110 159 T CA 0.708 62.768 62.100 -0.066 0.000 1.113 159 T CB 0.129 68.976 68.868 -0.035 0.000 0.917 159 T HN 0.309 nan 8.240 nan 0.000 0.499 160 E N 1.705 121.907 120.200 0.003 0.000 2.110 160 E HA -0.000 4.351 4.350 0.001 0.000 0.193 160 E C 2.194 178.818 176.600 0.040 0.000 0.988 160 E CA 0.975 57.388 56.400 0.023 0.000 0.804 160 E CB -0.164 29.556 29.700 0.033 0.000 0.745 160 E HN 0.510 nan 8.360 nan 0.000 0.458 161 K N -0.403 120.024 120.400 0.044 0.000 2.283 161 K HA -0.020 4.301 4.320 0.001 0.000 0.202 161 K C 1.575 178.250 176.600 0.125 0.000 1.048 161 K CA 1.037 57.373 56.287 0.082 0.000 0.948 161 K CB 0.035 32.587 32.500 0.087 0.000 0.742 161 K HN 0.217 nan 8.250 nan 0.000 0.458 162 M N -0.627 118.992 119.600 0.031 0.000 2.441 162 M HA -0.014 4.467 4.480 0.001 0.000 0.244 162 M C 1.740 178.083 176.300 0.071 0.000 1.122 162 M CA 0.293 55.589 55.300 -0.007 0.000 1.041 162 M CB 0.666 32.902 32.600 -0.608 0.000 1.438 162 M HN -0.081 nan 8.290 nan 0.000 0.484 163 E N 1.686 121.927 120.200 0.067 0.000 2.077 163 E HA -0.108 4.243 4.350 0.001 0.000 0.193 163 E C 0.859 177.539 176.600 0.134 0.000 0.989 163 E CA 1.041 57.485 56.400 0.072 0.000 0.800 163 E CB -0.013 29.713 29.700 0.044 0.000 0.746 163 E HN 0.440 nan 8.360 nan 0.000 0.452 164 K N 0.299 120.809 120.400 0.184 0.000 2.338 164 K HA 0.120 4.441 4.320 0.001 0.000 0.290 164 K C 0.948 177.738 176.600 0.318 0.000 1.069 164 K CA 0.021 56.392 56.287 0.140 0.000 0.941 164 K CB 0.297 32.831 32.500 0.057 0.000 1.023 164 K HN 0.013 nan 8.250 nan 0.000 0.477 165 R N 2.892 123.503 120.500 0.185 0.000 2.206 165 R HA 0.201 4.542 4.340 0.001 0.000 0.198 165 R C -0.007 176.459 176.300 0.276 0.000 0.986 165 R CA 0.292 56.548 56.100 0.260 0.000 1.029 165 R CB 0.316 30.641 30.300 0.042 0.000 0.966 165 R HN 0.447 nan 8.270 nan 0.000 0.487 166 L N 1.794 123.044 121.223 0.046 0.000 2.287 166 L HA 0.382 4.722 4.340 0.001 0.000 0.287 166 L C -0.489 176.307 176.870 -0.124 0.000 1.022 166 L CA -0.552 54.336 54.840 0.079 0.000 0.814 166 L CB 1.401 43.483 42.059 0.039 0.000 1.217 166 L HN 0.111 nan 8.230 nan 0.000 0.420 167 H N 2.880 122.072 119.070 0.203 0.000 2.589 167 H HA 0.517 5.073 4.556 0.001 0.000 0.335 167 H C -0.699 174.706 175.328 0.129 0.000 1.019 167 H CA -0.627 55.518 56.048 0.162 0.000 1.213 167 H CB 2.310 32.198 29.762 0.209 0.000 1.472 167 H HN 0.686 nan 8.280 nan 0.000 0.508 168 A N 3.902 126.815 122.820 0.153 0.000 2.256 168 A HA 0.489 4.810 4.320 0.001 0.000 0.317 168 A C 0.068 177.700 177.584 0.080 0.000 1.318 168 A CA -0.663 51.440 52.037 0.110 0.000 0.894 168 A CB 0.237 19.281 19.000 0.073 0.000 1.165 168 A HN 0.453 nan 8.150 nan 0.000 0.525 169 V N 0.605 120.556 119.914 0.062 0.000 2.769 169 V HA 0.812 4.933 4.120 0.001 0.000 0.312 169 V C -3.125 172.976 176.094 0.012 0.000 1.061 169 V CA -2.766 59.548 62.300 0.023 0.000 0.931 169 V CB 1.812 33.626 31.823 -0.015 0.000 1.010 169 V HN 0.566 nan 8.190 nan 0.000 0.433 170 P HA 0.335 nan 4.420 nan 0.000 0.271 170 P C 0.115 177.410 177.300 -0.008 0.000 1.216 170 P CA 0.359 63.459 63.100 0.000 0.000 0.771 170 P CB 0.606 32.304 31.700 -0.003 0.000 0.864 171 A N 3.630 126.449 122.820 -0.002 0.000 2.583 171 A HA 0.295 4.616 4.320 0.001 0.000 0.231 171 A C 1.473 179.048 177.584 -0.014 0.000 1.065 171 A CA 0.955 52.988 52.037 -0.006 0.000 0.760 171 A CB -1.307 17.694 19.000 0.002 0.000 1.001 171 A HN 0.840 nan 8.150 nan 0.000 0.509 172 A N 1.035 123.844 122.820 -0.019 0.000 3.737 172 A HA -0.185 4.136 4.320 0.001 0.000 0.260 172 A C 0.656 178.217 177.584 -0.038 0.000 1.021 172 A CA 1.224 53.247 52.037 -0.024 0.000 1.356 172 A CB -2.673 16.317 19.000 -0.018 0.000 1.043 172 A HN 1.032 nan 8.150 nan 0.000 0.877 173 N N 0.770 119.442 118.700 -0.046 0.000 2.444 173 N HA 0.474 5.215 4.740 0.001 0.000 0.255 173 N C 0.176 175.630 175.510 -0.093 0.000 1.255 173 N CA 1.083 54.094 53.050 -0.064 0.000 0.933 173 N CB 0.397 38.846 38.487 -0.064 0.000 1.143 173 N HN 0.375 nan 8.380 nan 0.000 0.453 174 T N 0.594 115.081 114.554 -0.111 0.000 2.845 174 T HA 0.426 4.776 4.350 0.001 0.000 0.288 174 T C -0.222 174.342 174.700 -0.226 0.000 0.980 174 T CA -0.454 61.555 62.100 -0.152 0.000 1.071 174 T CB 0.699 69.486 68.868 -0.135 0.000 0.941 174 T HN 0.022 nan 8.240 nan 0.000 0.487 175 V N 3.705 123.425 119.914 -0.325 0.000 2.555 175 V HA 0.560 4.680 4.120 0.001 0.000 0.302 175 V C -0.064 175.646 176.094 -0.641 0.000 1.038 175 V CA -0.825 61.154 62.300 -0.535 0.000 0.887 175 V CB 1.901 33.295 31.823 -0.715 0.000 0.991 175 V HN 0.736 nan 8.190 nan 0.000 0.434 176 K N 3.684 123.666 120.400 -0.696 0.000 2.463 176 K HA 0.621 4.942 4.320 0.001 0.000 0.255 176 K C -1.877 174.310 176.600 -0.689 0.000 0.942 176 K CA -0.448 55.486 56.287 -0.588 0.000 0.814 176 K CB 1.129 33.440 32.500 -0.315 0.000 1.122 176 K HN 0.417 nan 8.250 nan 0.000 0.425 177 F N 3.512 123.195 119.950 -0.446 0.000 2.443 177 F HA 0.538 5.066 4.527 0.002 0.000 0.335 177 F C 0.212 175.998 175.800 -0.023 0.000 1.104 177 F CA -0.721 57.004 58.000 -0.458 0.000 1.013 177 F CB 1.564 40.274 39.000 -0.484 0.000 1.136 177 F HN 0.398 nan 8.300 nan 0.000 0.470 178 R N 1.272 121.993 120.500 0.369 0.000 2.744 178 R HA 0.802 5.143 4.340 0.001 0.000 0.279 178 R C -1.766 174.839 176.300 0.508 0.000 0.977 178 R CA -0.736 55.654 56.100 0.484 0.000 0.906 178 R CB 1.422 31.904 30.300 0.304 0.000 1.197 178 R HN 0.593 nan 8.270 nan 0.000 0.463 179 c N 2.157 121.041 118.600 0.473 0.000 3.445 179 c HA 0.311 4.881 4.570 0.001 0.000 0.213 179 c C -2.540 171.668 174.090 0.196 0.000 1.319 179 c CA -1.592 54.846 56.329 0.181 0.000 1.402 179 c CB 0.302 42.873 42.510 0.101 0.000 1.819 179 c HN 0.612 nan 8.230 nan 0.000 0.491 180 P HA 0.315 nan 4.420 nan 0.000 0.267 180 P C -0.191 176.826 177.300 -0.473 0.000 1.209 180 P CA 1.016 63.989 63.100 -0.212 0.000 0.763 180 P CB 0.649 32.359 31.700 0.016 0.000 0.816 181 A N 3.172 125.175 122.820 -1.361 0.000 2.479 181 A HA 0.905 5.225 4.320 0.001 0.000 0.296 181 A C -0.224 176.720 177.584 -1.066 0.000 1.121 181 A CA -0.408 50.894 52.037 -1.226 0.000 0.743 181 A CB 1.841 19.956 19.000 -1.475 0.000 1.323 181 A HN 0.543 nan 8.150 nan 0.000 0.415 182 G N -1.600 106.532 108.800 -1.113 0.000 2.798 182 G HA2 0.907 4.867 3.960 0.001 0.000 0.286 182 G HA3 0.907 4.867 3.960 0.001 0.000 0.286 182 G C -0.259 174.225 174.900 -0.694 0.000 1.389 182 G CA -0.347 44.228 45.100 -0.876 0.000 0.894 182 G HN 2.206 nan 8.290 nan 0.000 0.488 183 G N -0.765 107.960 108.800 -0.124 0.000 2.337 183 G HA2 0.429 4.389 3.960 0.001 0.000 0.310 183 G HA3 0.429 4.389 3.960 0.001 0.000 0.310 183 G C -2.103 172.871 174.900 0.123 0.000 1.534 183 G CA -0.581 44.570 45.100 0.084 0.000 0.982 183 G HN 1.173 nan 8.290 nan 0.000 0.672 184 N N 0.804 119.597 118.700 0.154 0.000 2.549 184 N HA 0.650 5.390 4.740 0.001 0.000 0.290 184 N C -2.847 172.799 175.510 0.228 0.000 1.122 184 N CA -1.328 51.811 53.050 0.148 0.000 0.885 184 N CB 2.930 41.486 38.487 0.115 0.000 1.455 184 N HN 0.305 nan 8.380 nan 0.000 0.521 185 P HA 0.085 nan 4.420 nan 0.000 0.271 185 P C -0.050 177.310 177.300 0.100 0.000 1.233 185 P CA -0.362 62.803 63.100 0.108 0.000 0.789 185 P CB 0.415 32.153 31.700 0.062 0.000 0.951 186 M N 3.405 123.062 119.600 0.095 0.000 2.290 186 M HA 0.106 4.586 4.480 0.001 0.000 0.356 186 M C -2.298 174.082 176.300 0.134 0.000 1.448 186 M CA -1.118 54.258 55.300 0.126 0.000 0.993 186 M CB -0.783 31.885 32.600 0.114 0.000 1.934 186 M HN 0.155 nan 8.290 nan 0.000 0.461 187 P HA 0.244 nan 4.420 nan 0.000 0.272 187 P C -0.978 176.465 177.300 0.238 0.000 1.223 187 P CA -0.411 62.788 63.100 0.165 0.000 0.784 187 P CB 0.364 32.120 31.700 0.094 0.000 0.923 188 T N -0.803 113.838 114.554 0.145 0.000 2.874 188 T HA 0.619 4.970 4.350 0.001 0.000 0.281 188 T C -0.099 174.720 174.700 0.199 0.000 0.994 188 T CA -0.778 61.400 62.100 0.130 0.000 1.015 188 T CB 0.669 69.579 68.868 0.071 0.000 1.028 188 T HN 0.410 nan 8.240 nan 0.000 0.523 189 M N 2.021 121.729 119.600 0.180 0.000 2.395 189 M HA 0.562 5.043 4.480 0.001 0.000 0.307 189 M C -1.133 175.255 176.300 0.146 0.000 1.091 189 M CA -0.816 54.604 55.300 0.201 0.000 0.919 189 M CB 1.745 34.543 32.600 0.329 0.000 1.662 189 M HN 0.980 nan 8.290 nan 0.000 0.440 190 R N 2.434 122.969 120.500 0.059 0.000 2.808 190 R HA 0.694 5.034 4.340 0.001 0.000 0.272 190 R C -2.287 174.018 176.300 0.009 0.000 0.995 190 R CA -0.836 55.343 56.100 0.132 0.000 0.917 190 R CB 1.318 31.698 30.300 0.133 0.000 1.217 190 R HN 0.673 nan 8.270 nan 0.000 0.471 191 W N 1.312 122.729 121.300 0.195 0.000 2.666 191 W HA 0.540 5.201 4.660 0.001 0.000 0.334 191 W C -1.054 175.585 176.519 0.201 0.000 1.051 191 W CA -0.790 56.678 57.345 0.204 0.000 1.224 191 W CB 1.803 31.397 29.460 0.224 0.000 1.405 191 W HN 0.231 nan 8.180 nan 0.000 0.513 192 L N 2.545 123.980 121.223 0.353 0.000 2.354 192 L HA 0.504 4.845 4.340 0.001 0.000 0.269 192 L C -0.404 176.457 176.870 -0.014 0.000 1.005 192 L CA -1.535 53.409 54.840 0.173 0.000 0.819 192 L CB 1.910 44.008 42.059 0.066 0.000 1.311 192 L HN 0.316 nan 8.230 nan 0.000 0.423 193 K N 2.415 122.705 120.400 -0.183 0.000 2.358 193 K HA 0.372 4.693 4.320 0.001 0.000 0.260 193 K C -0.338 176.055 176.600 -0.344 0.000 0.956 193 K CA -0.411 55.533 56.287 -0.572 0.000 0.834 193 K CB 0.632 32.632 32.500 -0.834 0.000 1.102 193 K HN 0.593 nan 8.250 nan 0.000 0.431 194 N N 3.219 121.711 118.700 -0.347 0.000 2.708 194 N HA -0.237 4.504 4.740 0.001 0.000 0.251 194 N C 0.542 175.981 175.510 -0.118 0.000 1.017 194 N CA 1.553 54.487 53.050 -0.194 0.000 0.742 194 N CB -1.224 37.161 38.487 -0.170 0.000 0.943 194 N HN 1.106 nan 8.380 nan 0.000 0.539 195 G N -1.696 107.046 108.800 -0.097 0.000 2.179 195 G HA2 -0.360 3.601 3.960 0.001 0.000 0.260 195 G HA3 -0.360 3.601 3.960 0.001 0.000 0.260 195 G C 0.054 174.946 174.900 -0.013 0.000 0.977 195 G CA 0.965 46.038 45.100 -0.046 0.000 0.641 195 G HN 0.550 nan 8.290 nan 0.000 0.533 196 K N 0.604 120.996 120.400 -0.013 0.000 2.203 196 K HA 0.500 4.820 4.320 0.001 0.000 0.251 196 K C 0.228 176.902 176.600 0.124 0.000 0.944 196 K CA -0.754 55.556 56.287 0.039 0.000 0.829 196 K CB 1.771 34.277 32.500 0.009 0.000 1.125 196 K HN 0.265 nan 8.250 nan 0.000 0.430 197 E N 2.289 122.594 120.200 0.174 0.000 2.558 197 E HA -0.132 4.219 4.350 0.001 0.000 0.255 197 E C -1.128 175.737 176.600 0.440 0.000 0.968 197 E CA 0.097 56.653 56.400 0.260 0.000 0.939 197 E CB 0.347 30.175 29.700 0.213 0.000 0.921 197 E HN 0.281 nan 8.360 nan 0.000 0.477 198 F N 5.635 125.749 119.950 0.273 0.000 2.350 198 F HA 0.320 4.847 4.527 0.000 0.000 0.365 198 F C -0.463 175.583 175.800 0.411 0.000 1.122 198 F CA -0.866 57.356 58.000 0.369 0.000 1.139 198 F CB 0.330 39.441 39.000 0.185 0.000 1.220 198 F HN 0.283 nan 8.300 nan 0.000 0.499 199 K N 4.566 125.088 120.400 0.204 0.000 2.118 199 K HA 0.209 4.530 4.320 0.001 0.000 0.254 199 K C 1.120 177.540 176.600 -0.300 0.000 0.961 199 K CA -0.857 55.292 56.287 -0.229 0.000 0.876 199 K CB 1.343 33.503 32.500 -0.567 0.000 1.077 199 K HN 0.497 nan 8.250 nan 0.000 0.440 200 Q N 1.554 121.156 119.800 -0.331 0.000 2.173 200 Q HA -0.239 4.102 4.340 0.001 0.000 0.208 200 Q C 1.436 177.296 176.000 -0.235 0.000 0.989 200 Q CA 1.753 57.304 55.803 -0.421 0.000 0.872 200 Q CB -0.007 28.483 28.738 -0.412 0.000 0.909 200 Q HN 0.702 nan 8.270 nan 0.000 0.420 201 E N -0.545 119.521 120.200 -0.224 0.000 2.511 201 E HA -0.153 4.198 4.350 0.001 0.000 0.196 201 E C 0.811 177.423 176.600 0.020 0.000 1.066 201 E CA 0.573 56.907 56.400 -0.111 0.000 0.871 201 E CB -0.370 29.264 29.700 -0.109 0.000 0.863 201 E HN 0.614 nan 8.360 nan 0.000 0.520 202 H N 1.231 120.346 119.070 0.075 0.000 2.547 202 H HA 0.107 4.663 4.556 0.001 0.000 0.272 202 H C 0.599 176.058 175.328 0.218 0.000 0.989 202 H CA 0.433 56.591 56.048 0.183 0.000 1.214 202 H CB 0.252 30.221 29.762 0.345 0.000 1.389 202 H HN 0.162 nan 8.280 nan 0.000 0.577 203 R N -0.591 120.070 120.500 0.269 0.000 2.643 203 R HA 0.222 4.562 4.340 0.001 0.000 0.269 203 R C -0.402 175.965 176.300 0.112 0.000 1.037 203 R CA -0.665 55.564 56.100 0.215 0.000 0.894 203 R CB 0.708 31.185 30.300 0.295 0.000 1.238 203 R HN -0.061 nan 8.270 nan 0.000 0.459 204 I N 1.536 122.156 120.570 0.083 0.000 2.151 204 I HA -0.228 3.943 4.170 0.001 0.000 0.243 204 I C 2.081 178.209 176.117 0.018 0.000 1.080 204 I CA 2.350 63.675 61.300 0.041 0.000 1.339 204 I CB -0.231 37.790 38.000 0.035 0.000 1.039 204 I HN 1.004 nan 8.210 nan 0.000 0.409 205 G N -0.186 108.630 108.800 0.027 0.000 2.848 205 G HA2 0.300 4.260 3.960 0.001 0.000 0.208 205 G HA3 0.300 4.260 3.960 0.001 0.000 0.208 205 G C 1.007 175.893 174.900 -0.023 0.000 1.152 205 G CA 0.451 45.552 45.100 0.001 0.000 0.789 205 G HN 0.657 nan 8.290 nan 0.000 0.531 206 G N -0.141 108.644 108.800 -0.026 0.000 2.598 206 G HA2 -0.017 3.944 3.960 0.001 0.000 0.269 206 G HA3 -0.017 3.944 3.960 0.001 0.000 0.269 206 G C -0.094 174.789 174.900 -0.028 0.000 1.289 206 G CA 0.533 45.563 45.100 -0.116 0.000 0.926 206 G HN 1.615 nan 8.290 nan 0.000 0.567 207 Y N -3.897 116.312 120.300 -0.152 0.000 2.656 207 Y HA 0.773 5.323 4.550 0.001 0.000 0.334 207 Y C -0.520 175.305 175.900 -0.124 0.000 1.179 207 Y CA -0.800 57.220 58.100 -0.134 0.000 1.050 207 Y CB 0.630 39.003 38.460 -0.145 0.000 1.308 207 Y HN 0.612 nan 8.280 nan 0.000 0.456 208 K N 1.314 121.781 120.400 0.112 0.000 2.221 208 K HA 0.783 5.104 4.320 0.001 0.000 0.258 208 K C -1.334 175.339 176.600 0.121 0.000 0.944 208 K CA -0.899 55.413 56.287 0.043 0.000 0.823 208 K CB 2.150 34.639 32.500 -0.018 0.000 1.113 208 K HN 0.641 nan 8.250 nan 0.000 0.431 209 V N 2.308 122.296 119.914 0.123 0.000 2.448 209 V HA 0.450 4.570 4.120 0.001 0.000 0.295 209 V C -0.136 176.010 176.094 0.087 0.000 1.025 209 V CA -0.913 61.468 62.300 0.135 0.000 0.859 209 V CB 1.851 33.817 31.823 0.237 0.000 0.988 209 V HN 0.663 nan 8.190 nan 0.000 0.431 210 R N 3.315 123.872 120.500 0.094 0.000 2.247 210 R HA 0.326 4.667 4.340 0.001 0.000 0.329 210 R C 0.971 177.286 176.300 0.024 0.000 1.014 210 R CA -0.616 55.535 56.100 0.086 0.000 0.907 210 R CB 0.506 30.908 30.300 0.171 0.000 1.146 210 R HN 0.839 nan 8.270 nan 0.000 0.499 211 N N 1.839 120.482 118.700 -0.096 0.000 2.223 211 N HA -0.211 4.530 4.740 0.001 0.000 0.185 211 N C 2.201 177.355 175.510 -0.593 0.000 1.016 211 N CA 1.774 54.626 53.050 -0.331 0.000 0.863 211 N CB 0.005 38.310 38.487 -0.303 0.000 0.983 211 N HN 0.759 nan 8.380 nan 0.000 0.429 212 Q N 0.884 120.450 119.800 -0.389 0.000 2.364 212 Q HA -0.095 4.245 4.340 0.001 0.000 0.207 212 Q C 1.205 176.904 176.000 -0.502 0.000 0.970 212 Q CA 1.213 56.737 55.803 -0.464 0.000 0.888 212 Q CB -0.791 27.696 28.738 -0.419 0.000 0.951 212 Q HN 0.617 nan 8.270 nan 0.000 0.469 213 H N -3.904 115.128 119.070 -0.063 0.000 2.755 213 H HA 0.118 4.675 4.556 0.001 0.000 0.273 213 H C -0.470 175.046 175.328 0.314 0.000 1.055 213 H CA -0.389 55.743 56.048 0.139 0.000 1.191 213 H CB 0.174 29.997 29.762 0.100 0.000 1.536 213 H HN 0.708 nan 8.280 nan 0.000 0.529 214 W N 2.705 124.143 121.300 0.229 0.000 5.770 214 W HA -0.233 4.427 4.660 0.000 0.000 0.389 214 W C 0.198 176.962 176.519 0.408 0.000 1.469 214 W CA 0.782 58.299 57.345 0.286 0.000 0.975 214 W CB -2.281 27.324 29.460 0.242 0.000 2.622 214 W HN 0.161 nan 8.180 nan 0.000 1.500 215 S N -0.552 115.430 115.700 0.471 0.000 2.566 215 S HA 0.867 5.338 4.470 0.001 0.000 0.298 215 S C -0.937 173.742 174.600 0.132 0.000 1.083 215 S CA -1.270 57.135 58.200 0.342 0.000 0.978 215 S CB 2.728 66.040 63.200 0.187 0.000 1.073 215 S HN 0.426 nan 8.310 nan 0.000 0.491 216 L N 1.780 122.871 121.223 -0.220 0.000 2.365 216 L HA 0.768 5.108 4.340 0.001 0.000 0.273 216 L C -1.574 175.051 176.870 -0.408 0.000 1.000 216 L CA -0.774 53.728 54.840 -0.564 0.000 0.819 216 L CB 1.219 42.361 42.059 -1.528 0.000 1.284 216 L HN 0.871 nan 8.230 nan 0.000 0.418 217 I N 5.594 126.007 120.570 -0.261 0.000 2.499 217 I HA 0.438 4.609 4.170 0.001 0.000 0.288 217 I C -0.885 175.141 176.117 -0.152 0.000 1.048 217 I CA -0.398 60.762 61.300 -0.234 0.000 1.062 217 I CB 2.006 39.914 38.000 -0.152 0.000 1.238 217 I HN 0.584 nan 8.210 nan 0.000 0.426 218 M N 5.586 125.055 119.600 -0.218 0.000 2.190 218 M HA 0.421 4.902 4.480 0.001 0.000 0.312 218 M C -0.666 175.556 176.300 -0.130 0.000 0.990 218 M CA -0.472 54.755 55.300 -0.120 0.000 0.927 218 M CB 2.037 34.556 32.600 -0.134 0.000 1.571 218 M HN 0.456 nan 8.290 nan 0.000 0.427 219 E N 1.002 121.157 120.200 -0.075 0.000 2.283 219 E HA 0.372 4.723 4.350 0.001 0.000 0.271 219 E C -0.198 176.370 176.600 -0.053 0.000 1.031 219 E CA -0.472 55.884 56.400 -0.073 0.000 0.868 219 E CB 1.158 30.824 29.700 -0.058 0.000 1.094 219 E HN 0.726 nan 8.360 nan 0.000 0.401 220 S N 0.040 115.708 115.700 -0.053 0.000 3.436 220 S HA -0.156 4.314 4.470 0.001 0.000 0.393 220 S C 0.171 174.755 174.600 -0.027 0.000 0.914 220 S CA 0.326 58.505 58.200 -0.036 0.000 1.317 220 S CB -2.025 61.162 63.200 -0.023 0.000 0.920 220 S HN 0.494 nan 8.310 nan 0.000 0.564 221 V N -0.369 119.520 119.914 -0.042 0.000 2.843 221 V HA 0.746 4.866 4.120 0.001 0.000 0.305 221 V C 0.679 176.770 176.094 -0.005 0.000 1.065 221 V CA -0.133 62.149 62.300 -0.029 0.000 1.116 221 V CB 1.390 33.175 31.823 -0.063 0.000 0.968 221 V HN 0.911 nan 8.190 nan 0.000 0.487 222 V N -0.052 119.871 119.914 0.016 0.000 3.001 222 V HA 0.617 4.738 4.120 0.001 0.000 0.314 222 V C -2.033 174.082 176.094 0.034 0.000 1.099 222 V CA -2.100 60.214 62.300 0.025 0.000 0.989 222 V CB 1.300 33.143 31.823 0.032 0.000 1.040 222 V HN 0.576 nan 8.190 nan 0.000 0.434 223 P HA -0.159 nan 4.420 nan 0.000 0.217 223 P C 1.880 179.208 177.300 0.046 0.000 1.148 223 P CA 2.157 65.280 63.100 0.038 0.000 0.834 223 P CB 0.165 31.885 31.700 0.033 0.000 0.783 224 S N -1.055 114.675 115.700 0.050 0.000 2.469 224 S HA -0.154 4.317 4.470 0.001 0.000 0.238 224 S C 1.453 176.098 174.600 0.075 0.000 0.998 224 S CA 1.212 59.446 58.200 0.058 0.000 0.957 224 S CB -0.973 62.266 63.200 0.064 0.000 0.764 224 S HN 0.096 nan 8.310 nan 0.000 0.514 225 D N 1.361 121.813 120.400 0.088 0.000 2.347 225 D HA 0.097 4.737 4.640 0.001 0.000 0.215 225 D C 1.076 177.462 176.300 0.143 0.000 0.976 225 D CA 0.560 54.640 54.000 0.133 0.000 0.884 225 D CB -0.435 40.425 40.800 0.101 0.000 0.915 225 D HN 0.569 nan 8.370 nan 0.000 0.526 226 K N 1.018 121.464 120.400 0.076 0.000 2.561 226 K HA 0.425 4.746 4.320 0.001 0.000 0.280 226 K C 0.798 177.377 176.600 -0.035 0.000 0.975 226 K CA 0.674 56.981 56.287 0.033 0.000 1.024 226 K CB -0.094 32.437 32.500 0.051 0.000 0.883 226 K HN 0.312 nan 8.250 nan 0.000 0.496 227 G N 0.633 109.302 108.800 -0.219 0.000 2.362 227 G HA2 0.191 4.152 3.960 0.001 0.000 0.288 227 G HA3 0.191 4.152 3.960 0.001 0.000 0.288 227 G C -1.630 172.999 174.900 -0.450 0.000 1.305 227 G CA -0.687 44.231 45.100 -0.303 0.000 0.910 227 G HN 0.767 nan 8.290 nan 0.000 0.518 228 N N -0.005 118.508 118.700 -0.313 0.000 2.455 228 N HA 0.531 5.271 4.740 0.001 0.000 0.280 228 N C -1.419 173.812 175.510 -0.465 0.000 1.055 228 N CA 0.122 53.047 53.050 -0.209 0.000 0.961 228 N CB 1.158 39.602 38.487 -0.073 0.000 1.121 228 N HN 0.410 nan 8.380 nan 0.000 0.476 229 Y N 0.243 120.461 120.300 -0.137 0.000 2.328 229 Y HA 0.284 4.836 4.550 0.002 0.000 0.333 229 Y C 0.243 176.190 175.900 0.079 0.000 0.958 229 Y CA -0.619 57.464 58.100 -0.029 0.000 1.167 229 Y CB 1.602 40.036 38.460 -0.043 0.000 1.151 229 Y HN 0.228 nan 8.280 nan 0.000 0.470 230 T N 3.342 118.012 114.554 0.194 0.000 2.791 230 T HA 0.334 4.684 4.350 0.001 0.000 0.288 230 T C -0.328 174.281 174.700 -0.151 0.000 0.999 230 T CA -0.735 61.363 62.100 -0.004 0.000 0.952 230 T CB -0.064 68.767 68.868 -0.061 0.000 0.938 230 T HN 0.779 nan 8.240 nan 0.000 0.444 231 c N 2.462 120.715 118.600 -0.578 0.000 2.536 231 c HA 0.845 5.416 4.570 0.001 0.000 0.396 231 c C 0.123 174.017 174.090 -0.327 0.000 1.279 231 c CA -0.812 54.906 56.329 -1.020 0.000 2.148 231 c CB -0.698 41.060 42.510 -1.253 0.000 2.584 231 c HN 0.627 nan 8.230 nan 0.000 0.579 232 V N 4.080 123.854 119.914 -0.233 0.000 2.443 232 V HA 0.522 4.642 4.120 0.001 0.000 0.293 232 V C -0.218 175.870 176.094 -0.011 0.000 1.021 232 V CA -0.297 61.973 62.300 -0.050 0.000 0.848 232 V CB 1.339 33.146 31.823 -0.027 0.000 0.998 232 V HN 0.871 nan 8.190 nan 0.000 0.424 233 V N 5.588 125.505 119.914 0.004 0.000 2.409 233 V HA 0.623 4.744 4.120 0.001 0.000 0.291 233 V C -0.271 175.779 176.094 -0.073 0.000 1.020 233 V CA -0.397 61.891 62.300 -0.020 0.000 0.848 233 V CB 1.748 33.483 31.823 -0.147 0.000 0.990 233 V HN 1.055 nan 8.190 nan 0.000 0.430 234 E N 4.316 124.505 120.200 -0.018 0.000 2.343 234 E HA 0.669 5.020 4.350 0.001 0.000 0.278 234 E C -1.367 175.222 176.600 -0.017 0.000 0.910 234 E CA -0.995 55.386 56.400 -0.032 0.000 0.757 234 E CB 2.762 32.450 29.700 -0.020 0.000 1.218 234 E HN 0.641 nan 8.360 nan 0.000 0.435 235 N N 0.536 119.212 118.700 -0.039 0.000 3.387 235 N HA 0.079 4.819 4.740 0.001 0.000 0.322 235 N C 0.499 175.918 175.510 -0.153 0.000 1.588 235 N CA -0.722 52.290 53.050 -0.063 0.000 0.778 235 N CB 0.439 38.915 38.487 -0.019 0.000 1.883 235 N HN 0.549 nan 8.380 nan 0.000 0.628 236 E N -1.164 118.844 120.200 -0.320 0.000 2.209 236 E HA -0.137 4.214 4.350 0.001 0.000 0.196 236 E C 0.010 176.280 176.600 -0.551 0.000 0.993 236 E CA 1.665 57.745 56.400 -0.534 0.000 0.819 236 E CB -0.276 28.910 29.700 -0.858 0.000 0.745 236 E HN 0.608 nan 8.360 nan 0.000 0.477 237 Y N -1.222 119.072 120.300 -0.011 0.000 2.555 237 Y HA 0.539 5.089 4.550 0.001 0.000 0.259 237 Y C 0.674 176.557 175.900 -0.027 0.000 1.179 237 Y CA 0.100 58.191 58.100 -0.016 0.000 1.230 237 Y CB 1.043 39.495 38.460 -0.013 0.000 1.146 237 Y HN 0.104 nan 8.280 nan 0.000 0.526 238 G N -0.869 107.954 108.800 0.038 0.000 2.339 238 G HA2 0.351 4.311 3.960 0.001 0.000 0.302 238 G HA3 0.351 4.311 3.960 0.001 0.000 0.302 238 G C -1.702 173.176 174.900 -0.036 0.000 1.425 238 G CA -0.782 44.322 45.100 0.006 0.000 0.899 238 G HN -0.050 nan 8.290 nan 0.000 0.619 239 S N -0.612 115.061 115.700 -0.046 0.000 2.619 239 S HA 0.771 5.241 4.470 0.001 0.000 0.280 239 S C -0.437 174.122 174.600 -0.069 0.000 1.150 239 S CA -0.409 57.756 58.200 -0.058 0.000 0.978 239 S CB 0.551 63.734 63.200 -0.029 0.000 1.041 239 S HN 1.479 nan 8.310 nan 0.000 0.485 240 I N 2.151 122.654 120.570 -0.113 0.000 2.934 240 I HA 0.841 5.012 4.170 0.001 0.000 0.306 240 I C -1.006 175.180 176.117 0.116 0.000 1.110 240 I CA -1.101 60.164 61.300 -0.059 0.000 1.019 240 I CB 2.380 40.209 38.000 -0.285 0.000 1.227 240 I HN 0.717 nan 8.210 nan 0.000 0.434 241 N N 0.889 119.764 118.700 0.291 0.000 2.525 241 N HA 0.658 5.399 4.740 0.001 0.000 0.270 241 N C -1.388 174.281 175.510 0.266 0.000 1.321 241 N CA -0.762 52.453 53.050 0.276 0.000 0.797 241 N CB 1.603 40.134 38.487 0.074 0.000 1.529 241 N HN 0.919 nan 8.380 nan 0.000 0.491 242 H N -1.544 117.462 119.070 -0.107 0.000 3.038 242 H HA 0.594 5.150 4.556 0.001 0.000 0.362 242 H C -1.737 173.362 175.328 -0.381 0.000 1.167 242 H CA -0.341 55.502 56.048 -0.343 0.000 1.197 242 H CB 2.137 31.473 29.762 -0.709 0.000 1.840 242 H HN 0.674 nan 8.280 nan 0.000 0.540 243 T N 4.562 118.520 114.554 -0.994 0.000 2.812 243 T HA 0.324 4.675 4.350 0.001 0.000 0.282 243 T C -1.138 173.100 174.700 -0.770 0.000 0.990 243 T CA -0.490 61.225 62.100 -0.643 0.000 0.960 243 T CB 0.212 68.881 68.868 -0.332 0.000 0.948 243 T HN 0.319 nan 8.240 nan 0.000 0.438 244 Y N 1.305 121.412 120.300 -0.322 0.000 2.403 244 Y HA 0.526 5.077 4.550 0.001 0.000 0.323 244 Y C 0.478 176.294 175.900 -0.140 0.000 1.226 244 Y CA -0.903 57.012 58.100 -0.308 0.000 1.235 244 Y CB 0.986 38.923 38.460 -0.872 0.000 1.248 244 Y HN 0.677 nan 8.280 nan 0.000 0.489 245 H N 1.806 120.951 119.070 0.125 0.000 2.505 245 H HA 0.540 5.096 4.556 0.000 0.000 0.338 245 H C -1.789 173.697 175.328 0.263 0.000 1.057 245 H CA -0.869 55.264 56.048 0.143 0.000 1.202 245 H CB 1.207 31.013 29.762 0.074 0.000 1.466 245 H HN 0.561 nan 8.280 nan 0.000 0.499 246 L N 4.504 125.627 121.223 -0.165 0.000 2.296 246 L HA 0.399 4.740 4.340 0.001 0.000 0.286 246 L C -1.179 175.681 176.870 -0.017 0.000 1.023 246 L CA -0.347 54.551 54.840 0.097 0.000 0.812 246 L CB 1.353 43.553 42.059 0.234 0.000 1.223 246 L HN 0.718 nan 8.230 nan 0.000 0.421 247 D N 3.440 123.928 120.400 0.147 0.000 2.391 247 D HA 0.495 5.136 4.640 0.001 0.000 0.245 247 D C -1.269 175.089 176.300 0.096 0.000 1.069 247 D CA -0.073 54.015 54.000 0.147 0.000 0.831 247 D CB 1.954 42.873 40.800 0.199 0.000 1.204 247 D HN 0.310 nan 8.370 nan 0.000 0.503 248 V N 4.123 124.079 119.914 0.070 0.000 2.435 248 V HA 0.579 4.700 4.120 0.001 0.000 0.290 248 V C 0.505 176.624 176.094 0.042 0.000 1.030 248 V CA -0.670 61.657 62.300 0.045 0.000 0.881 248 V CB 1.282 33.125 31.823 0.032 0.000 0.983 248 V HN 0.488 nan 8.190 nan 0.000 0.445 249 V N 0.000 119.933 119.914 0.032 0.000 2.409 249 V HA 0.000 4.121 4.120 0.001 0.000 0.244 249 V CA 0.000 62.317 62.300 0.028 0.000 1.235 249 V CB 0.000 31.841 31.823 0.029 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556