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 1yce_1_q DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.091 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 D N 1.505 122.001 120.400 0.159 0.000 2.348 2 D HA 0.289 4.929 4.640 -0.000 0.000 0.249 2 D C 0.502 176.869 176.300 0.112 0.000 1.110 2 D CA -0.507 53.563 54.000 0.116 0.000 0.967 2 D CB 0.864 41.726 40.800 0.103 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.758 120.402 119.600 0.075 0.000 2.175 3 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 3 M C 1.532 177.878 176.300 0.077 0.000 1.063 3 M CA 1.027 56.361 55.300 0.056 0.000 1.119 3 M CB -0.738 31.886 32.600 0.040 0.000 1.377 3 M HN 0.552 nan 8.290 nan 0.000 0.415 4 L N -0.651 120.632 121.223 0.099 0.000 2.201 4 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 4 L C 2.033 179.010 176.870 0.178 0.000 1.105 4 L CA 1.792 56.696 54.840 0.105 0.000 0.775 4 L CB -0.907 41.200 42.059 0.081 0.000 0.913 4 L HN 0.471 nan 8.230 nan 0.000 0.440 5 F N -0.751 119.199 119.950 -0.000 0.000 2.219 5 F HA 0.014 4.541 4.527 -0.000 0.000 0.294 5 F C 2.277 178.074 175.800 -0.005 0.000 1.086 5 F CA 0.649 58.647 58.000 -0.003 0.000 1.330 5 F CB 0.035 39.032 39.000 -0.004 0.000 1.047 5 F HN 0.133 nan 8.300 nan 0.000 0.495 6 A N 0.977 123.767 122.820 -0.051 0.000 1.883 6 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 6 A C 2.124 179.673 177.584 -0.058 0.000 1.186 6 A CA 1.974 53.921 52.037 -0.151 0.000 0.624 6 A CB -0.713 18.230 19.000 -0.096 0.000 0.822 6 A HN 0.420 nan 8.150 nan 0.000 0.444 7 K N -1.136 119.273 120.400 0.015 0.000 2.002 7 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 7 K C 2.208 178.833 176.600 0.040 0.000 1.048 7 K CA 1.784 58.091 56.287 0.032 0.000 0.930 7 K CB -0.503 32.025 32.500 0.047 0.000 0.714 7 K HN 0.471 nan 8.250 nan 0.000 0.438 8 T N 1.054 115.656 114.554 0.081 0.000 2.653 8 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 8 T C 1.905 176.649 174.700 0.072 0.000 1.035 8 T CA 1.778 63.938 62.100 0.100 0.000 1.154 8 T CB -0.331 68.645 68.868 0.180 0.000 0.862 8 T HN 0.223 nan 8.240 nan 0.000 0.441 9 V N 0.505 120.443 119.914 0.040 0.000 2.453 9 V HA -0.041 4.079 4.120 -0.000 0.000 0.247 9 V C 2.340 178.404 176.094 -0.050 0.000 1.048 9 V CA 1.314 63.605 62.300 -0.016 0.000 1.049 9 V CB -0.704 31.071 31.823 -0.080 0.000 0.672 9 V HN 0.338 nan 8.190 nan 0.000 0.457 10 V N 0.352 120.229 119.914 -0.062 0.000 2.407 10 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 10 V C 2.552 178.650 176.094 0.006 0.000 1.055 10 V CA 2.551 64.810 62.300 -0.069 0.000 1.049 10 V CB -0.411 31.389 31.823 -0.039 0.000 0.662 10 V HN 0.566 nan 8.190 nan 0.000 0.455 11 L N -0.642 120.599 121.223 0.030 0.000 2.179 11 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 11 L C 2.633 179.519 176.870 0.025 0.000 1.096 11 L CA 1.204 56.069 54.840 0.043 0.000 0.779 11 L CB -0.706 41.373 42.059 0.034 0.000 0.922 11 L HN 0.346 nan 8.230 nan 0.000 0.443 12 A N 0.317 123.146 122.820 0.016 0.000 1.872 12 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 12 A C 2.568 180.153 177.584 0.003 0.000 1.187 12 A CA 1.399 53.443 52.037 0.011 0.000 0.614 12 A CB -0.653 18.358 19.000 0.018 0.000 0.826 12 A HN 0.338 nan 8.150 nan 0.000 0.442 13 A N -0.199 122.613 122.820 -0.015 0.000 1.958 13 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 13 A C 2.428 180.013 177.584 0.003 0.000 1.178 13 A CA 2.361 54.380 52.037 -0.029 0.000 0.642 13 A CB -0.928 18.019 19.000 -0.088 0.000 0.816 13 A HN 0.466 nan 8.150 nan 0.000 0.453 14 S N -0.383 115.339 115.700 0.037 0.000 2.368 14 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 14 S C 2.330 176.956 174.600 0.044 0.000 1.029 14 S CA 1.131 59.383 58.200 0.087 0.000 0.988 14 S CB -0.496 62.787 63.200 0.137 0.000 0.838 14 S HN 0.835 nan 8.310 nan 0.000 0.462 15 A N 1.295 124.127 122.820 0.020 0.000 1.877 15 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 15 A C 2.356 179.946 177.584 0.009 0.000 1.186 15 A CA 1.629 53.669 52.037 0.005 0.000 0.620 15 A CB -1.038 17.960 19.000 -0.002 0.000 0.822 15 A HN 0.326 nan 8.150 nan 0.000 0.443 16 V N 0.028 119.948 119.914 0.010 0.000 2.233 16 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 16 V C 2.888 178.992 176.094 0.017 0.000 1.050 16 V CA 2.146 64.452 62.300 0.010 0.000 1.010 16 V CB -1.628 30.197 31.823 0.004 0.000 0.637 16 V HN 0.628 nan 8.190 nan 0.000 0.444 17 G N -0.478 108.337 108.800 0.024 0.000 2.545 17 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.222 17 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.222 17 G C 1.705 176.628 174.900 0.039 0.000 1.126 17 G CA 1.414 46.536 45.100 0.038 0.000 0.754 17 G HN 0.668 nan 8.290 nan 0.000 0.583 18 A N 0.600 123.441 122.820 0.034 0.000 1.897 18 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 18 A C 2.727 180.326 177.584 0.026 0.000 1.181 18 A CA 1.931 53.986 52.037 0.029 0.000 0.620 18 A CB -0.945 18.064 19.000 0.016 0.000 0.821 18 A HN 0.547 nan 8.150 nan 0.000 0.443 19 G N -0.943 107.869 108.800 0.020 0.000 2.402 19 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 19 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 19 G C 1.561 176.473 174.900 0.020 0.000 1.162 19 G CA 1.664 46.774 45.100 0.017 0.000 0.777 19 G HN 0.430 nan 8.290 nan 0.000 0.539 20 T N 1.896 116.463 114.554 0.021 0.000 2.701 20 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 20 T C 2.844 177.560 174.700 0.026 0.000 1.040 20 T CA 1.538 63.650 62.100 0.021 0.000 1.147 20 T CB -0.581 68.299 68.868 0.020 0.000 0.865 20 T HN 0.371 nan 8.240 nan 0.000 0.426 21 A N 2.082 124.922 122.820 0.033 0.000 1.985 21 A HA -0.194 4.126 4.320 -0.000 0.000 0.223 21 A C 2.172 179.779 177.584 0.038 0.000 1.189 21 A CA 1.747 53.808 52.037 0.041 0.000 0.658 21 A CB -0.705 18.324 19.000 0.048 0.000 0.820 21 A HN 0.385 nan 8.150 nan 0.000 0.464 22 M N -0.872 118.747 119.600 0.031 0.000 2.619 22 M HA 0.144 4.624 4.480 -0.000 0.000 0.251 22 M C 1.679 177.992 176.300 0.021 0.000 1.106 22 M CA 0.601 55.917 55.300 0.027 0.000 1.086 22 M CB -0.852 31.764 32.600 0.025 0.000 1.465 22 M HN 0.455 nan 8.290 nan 0.000 0.506 23 I N 0.233 120.815 120.570 0.020 0.000 2.546 23 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 23 I C 2.490 178.615 176.117 0.013 0.000 1.163 23 I CA 0.563 61.872 61.300 0.015 0.000 1.457 23 I CB -0.513 37.495 38.000 0.015 0.000 1.092 23 I HN 0.217 nan 8.210 nan 0.000 0.434 24 A N 1.312 124.142 122.820 0.017 0.000 2.067 24 A HA -0.276 4.044 4.320 -0.000 0.000 0.224 24 A C 2.318 179.902 177.584 0.001 0.000 1.172 24 A CA 2.087 54.132 52.037 0.013 0.000 0.662 24 A CB -1.478 17.537 19.000 0.025 0.000 0.814 24 A HN 0.511 nan 8.150 nan 0.000 0.468 25 G N -0.717 108.085 108.800 0.003 0.000 2.625 25 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.214 25 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.214 25 G C 1.288 176.186 174.900 -0.002 0.000 1.132 25 G CA 0.786 45.885 45.100 -0.002 0.000 0.782 25 G HN 0.570 nan 8.290 nan 0.000 0.538 26 I N 0.966 121.536 120.570 -0.000 0.000 2.394 26 I HA -0.044 4.126 4.170 -0.000 0.000 0.251 26 I C 2.924 179.040 176.117 -0.003 0.000 1.136 26 I CA 0.739 62.039 61.300 0.000 0.000 1.425 26 I CB -0.201 37.800 38.000 0.002 0.000 1.079 26 I HN 0.230 nan 8.210 nan 0.000 0.425 27 G N 1.915 110.710 108.800 -0.008 0.000 2.505 27 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 27 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 27 G C -0.557 174.335 174.900 -0.014 0.000 1.237 27 G CA 0.625 45.717 45.100 -0.014 0.000 0.802 27 G HN 0.247 nan 8.290 nan 0.000 0.549 28 P HA -0.079 nan 4.420 nan 0.000 0.217 28 P C 1.968 179.266 177.300 -0.003 0.000 1.148 28 P CA 1.797 64.885 63.100 -0.020 0.000 0.834 28 P CB -0.340 31.342 31.700 -0.031 0.000 0.783 29 G N -0.919 107.882 108.800 0.001 0.000 2.396 29 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 29 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 29 G C 1.596 176.509 174.900 0.022 0.000 1.166 29 G CA 0.368 45.474 45.100 0.010 0.000 0.793 29 G HN 0.129 nan 8.290 nan 0.000 0.533 30 V N 1.691 121.616 119.914 0.019 0.000 2.255 30 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 30 V C 3.152 179.277 176.094 0.053 0.000 1.051 30 V CA 2.204 64.522 62.300 0.029 0.000 1.018 30 V CB -1.128 30.701 31.823 0.009 0.000 0.641 30 V HN 0.414 nan 8.190 nan 0.000 0.445 31 G N -1.351 107.469 108.800 0.034 0.000 2.418 31 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 31 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 31 G C 1.525 176.488 174.900 0.104 0.000 1.158 31 G CA 0.822 45.956 45.100 0.056 0.000 0.771 31 G HN 0.562 nan 8.290 nan 0.000 0.545 32 Q N -0.121 119.716 119.800 0.061 0.000 2.137 32 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 32 Q C 2.859 178.890 176.000 0.052 0.000 0.960 32 Q CA 0.757 56.590 55.803 0.050 0.000 0.847 32 Q CB -0.278 28.473 28.738 0.021 0.000 0.915 32 Q HN 0.442 nan 8.270 nan 0.000 0.448 33 G N 0.345 109.178 108.800 0.055 0.000 2.442 33 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 33 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 33 G C 1.192 176.129 174.900 0.061 0.000 1.141 33 G CA 0.926 46.054 45.100 0.048 0.000 0.763 33 G HN 0.408 nan 8.290 nan 0.000 0.554 34 Y N 1.878 122.174 120.300 -0.007 0.000 2.163 34 Y HA 0.078 4.628 4.550 -0.000 0.000 0.288 34 Y C 2.907 178.803 175.900 -0.006 0.000 1.136 34 Y CA 1.431 59.527 58.100 -0.006 0.000 1.147 34 Y CB -0.427 38.030 38.460 -0.006 0.000 0.987 34 Y HN 0.243 nan 8.280 nan 0.000 0.509 35 A N 0.949 123.786 122.820 0.028 0.000 1.917 35 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 35 A C 2.419 179.933 177.584 -0.117 0.000 1.182 35 A CA 2.279 54.284 52.037 -0.053 0.000 0.633 35 A CB -1.625 17.400 19.000 0.041 0.000 0.819 35 A HN 0.671 nan 8.150 nan 0.000 0.448 36 A N -0.682 122.094 122.820 -0.073 0.000 1.972 36 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 36 A C 2.372 179.894 177.584 -0.104 0.000 1.169 36 A CA 1.903 53.900 52.037 -0.067 0.000 0.635 36 A CB -1.297 17.682 19.000 -0.035 0.000 0.810 36 A HN 0.728 nan 8.150 nan 0.000 0.446 37 G N -0.033 108.672 108.800 -0.158 0.000 2.433 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 37 G C 1.573 176.338 174.900 -0.224 0.000 1.186 37 G CA 1.023 46.011 45.100 -0.186 0.000 0.779 37 G HN 0.382 nan 8.290 nan 0.000 0.543 38 K N 1.116 121.306 120.400 -0.351 0.000 2.103 38 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 38 K C 2.759 179.274 176.600 -0.141 0.000 1.048 38 K CA 1.272 57.399 56.287 -0.266 0.000 0.930 38 K CB -0.850 31.464 32.500 -0.311 0.000 0.716 38 K HN 0.299 nan 8.250 nan 0.000 0.444 39 A N 0.767 123.518 122.820 -0.115 0.000 1.929 39 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 39 A C 2.506 180.055 177.584 -0.058 0.000 1.176 39 A CA 1.182 53.177 52.037 -0.069 0.000 0.628 39 A CB -0.469 18.499 19.000 -0.052 0.000 0.816 39 A HN 0.051 nan 8.150 nan 0.000 0.444 40 V N 0.028 119.903 119.914 -0.065 0.000 2.295 40 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 40 V C 2.516 178.581 176.094 -0.048 0.000 1.049 40 V CA 2.338 64.607 62.300 -0.051 0.000 1.024 40 V CB -0.663 31.128 31.823 -0.053 0.000 0.648 40 V HN 0.777 nan 8.190 nan 0.000 0.447 41 E N 0.179 120.342 120.200 -0.062 0.000 2.058 41 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 41 E C 2.290 178.866 176.600 -0.040 0.000 0.997 41 E CA 1.756 58.124 56.400 -0.052 0.000 0.801 41 E CB -0.105 29.554 29.700 -0.068 0.000 0.746 41 E HN 0.602 nan 8.360 nan 0.000 0.450 42 S N 0.106 115.780 115.700 -0.043 0.000 2.402 42 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 42 S C 2.087 176.673 174.600 -0.024 0.000 1.021 42 S CA 1.153 59.334 58.200 -0.031 0.000 0.974 42 S CB -0.048 63.133 63.200 -0.031 0.000 0.800 42 S HN 0.408 nan 8.310 nan 0.000 0.484 43 V N -0.037 119.861 119.914 -0.026 0.000 2.871 43 V HA 0.174 4.294 4.120 -0.000 0.000 0.256 43 V C 2.216 178.299 176.094 -0.017 0.000 1.082 43 V CA 1.050 63.339 62.300 -0.020 0.000 1.105 43 V CB -1.310 30.501 31.823 -0.019 0.000 0.713 43 V HN 0.397 nan 8.190 nan 0.000 0.473 44 A N 2.344 125.153 122.820 -0.019 0.000 1.930 44 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 44 A C 2.421 179.997 177.584 -0.014 0.000 1.176 44 A CA 1.539 53.567 52.037 -0.016 0.000 0.632 44 A CB -0.391 18.599 19.000 -0.017 0.000 0.819 44 A HN 0.733 nan 8.150 nan 0.000 0.445 45 R N -0.887 119.604 120.500 -0.015 0.000 2.161 45 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 45 R C 0.213 176.507 176.300 -0.010 0.000 1.055 45 R CA 1.081 57.173 56.100 -0.012 0.000 0.996 45 R CB -0.039 30.254 30.300 -0.012 0.000 0.901 45 R HN 0.435 nan 8.270 nan 0.000 0.456 46 Q N 0.079 119.872 119.800 -0.011 0.000 3.394 46 Q HA 0.224 4.564 4.340 -0.000 0.000 0.285 46 Q C -2.353 173.641 176.000 -0.010 0.000 0.866 46 Q CA -1.824 53.973 55.803 -0.010 0.000 0.844 46 Q CB 2.058 30.791 28.738 -0.009 0.000 1.472 46 Q HN 0.067 nan 8.270 nan 0.000 0.401 47 P HA -0.276 nan 4.420 nan 0.000 0.218 47 P C 0.735 178.030 177.300 -0.007 0.000 1.154 47 P CA 1.727 64.822 63.100 -0.008 0.000 0.872 47 P CB 0.349 32.045 31.700 -0.007 0.000 0.790 48 E N 0.277 120.473 120.200 -0.006 0.000 2.114 48 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 48 E C 1.776 178.372 176.600 -0.006 0.000 1.008 48 E CA 1.667 58.064 56.400 -0.005 0.000 0.810 48 E CB -1.308 28.390 29.700 -0.005 0.000 0.739 48 E HN 0.233 nan 8.360 nan 0.000 0.456 49 A N 0.674 123.490 122.820 -0.007 0.000 2.359 49 A HA 0.076 4.396 4.320 -0.000 0.000 0.240 49 A C 1.669 179.248 177.584 -0.008 0.000 1.306 49 A CA 0.076 52.109 52.037 -0.007 0.000 0.898 49 A CB -0.419 18.577 19.000 -0.007 0.000 0.956 49 A HN 0.117 nan 8.150 nan 0.000 0.497 50 K N 0.074 120.469 120.400 -0.008 0.000 2.097 50 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 50 K C 1.970 178.565 176.600 -0.008 0.000 1.049 50 K CA 1.443 57.724 56.287 -0.009 0.000 0.933 50 K CB -0.348 32.147 32.500 -0.009 0.000 0.717 50 K HN 0.447 nan 8.250 nan 0.000 0.442 51 G N 1.106 109.903 108.800 -0.006 0.000 2.453 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 51 G C 1.055 175.952 174.900 -0.005 0.000 1.201 51 G CA 1.114 46.211 45.100 -0.005 0.000 0.784 51 G HN 0.307 nan 8.290 nan 0.000 0.545 52 D N 0.377 120.774 120.400 -0.004 0.000 2.178 52 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 52 D C 2.486 178.783 176.300 -0.005 0.000 0.980 52 D CA 0.348 54.346 54.000 -0.004 0.000 0.842 52 D CB -0.149 40.649 40.800 -0.003 0.000 0.948 52 D HN 0.358 nan 8.370 nan 0.000 0.472 53 I N 0.163 120.728 120.570 -0.008 0.000 2.226 53 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 53 I C 2.099 178.209 176.117 -0.012 0.000 1.100 53 I CA 0.872 62.166 61.300 -0.012 0.000 1.374 53 I CB 0.042 38.033 38.000 -0.015 0.000 1.057 53 I HN -0.026 nan 8.210 nan 0.000 0.413 54 I N -0.406 120.158 120.570 -0.010 0.000 3.035 54 I HA -0.159 4.011 4.170 -0.000 0.000 0.271 54 I C 2.608 178.721 176.117 -0.006 0.000 1.190 54 I CA 0.791 62.085 61.300 -0.009 0.000 1.472 54 I CB -0.081 37.913 38.000 -0.010 0.000 1.116 54 I HN 0.225 nan 8.210 nan 0.000 0.443 55 S N 0.005 115.702 115.700 -0.004 0.000 2.345 55 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 55 S C 2.040 176.640 174.600 -0.001 0.000 1.031 55 S CA 1.669 59.868 58.200 -0.002 0.000 0.996 55 S CB -0.959 62.240 63.200 -0.001 0.000 0.882 55 S HN 0.300 nan 8.310 nan 0.000 0.445 56 T N 2.801 117.355 114.554 -0.001 0.000 2.635 56 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 56 T C 1.764 176.465 174.700 0.002 0.000 1.040 56 T CA 1.901 64.002 62.100 0.002 0.000 1.156 56 T CB -0.580 68.289 68.868 0.001 0.000 0.863 56 T HN 0.467 nan 8.240 nan 0.000 0.430 57 M N 0.765 120.363 119.600 -0.002 0.000 2.080 57 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 57 M C 2.236 178.536 176.300 -0.000 0.000 1.068 57 M CA 1.727 57.025 55.300 -0.003 0.000 1.109 57 M CB -0.399 32.194 32.600 -0.012 0.000 1.342 57 M HN 0.116 nan 8.290 nan 0.000 0.405 58 V N 0.934 120.846 119.914 -0.002 0.000 2.237 58 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 58 V C 2.500 178.594 176.094 0.000 0.000 1.046 58 V CA 1.937 64.236 62.300 -0.001 0.000 1.007 58 V CB -0.894 30.928 31.823 -0.002 0.000 0.638 58 V HN 0.590 nan 8.190 nan 0.000 0.445 59 L N 0.485 121.708 121.223 0.001 0.000 1.978 59 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 59 L C 2.398 179.271 176.870 0.004 0.000 1.075 59 L CA 2.744 57.586 54.840 0.003 0.000 0.767 59 L CB -1.260 40.801 42.059 0.004 0.000 0.890 59 L HN 0.482 nan 8.230 nan 0.000 0.434 60 G N -1.516 107.289 108.800 0.008 0.000 2.432 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 60 G C 1.415 176.321 174.900 0.010 0.000 1.135 60 G CA 0.513 45.620 45.100 0.013 0.000 0.767 60 G HN 0.523 nan 8.290 nan 0.000 0.550 61 Q N 0.079 119.884 119.800 0.008 0.000 2.016 61 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 61 Q C 3.098 179.093 176.000 -0.008 0.000 0.978 61 Q CA 1.137 56.943 55.803 0.004 0.000 0.833 61 Q CB -0.306 28.434 28.738 0.004 0.000 0.895 61 Q HN 0.444 nan 8.270 nan 0.000 0.427 62 A N 0.523 123.338 122.820 -0.009 0.000 1.884 62 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 62 A C 2.335 179.904 177.584 -0.025 0.000 1.197 62 A CA 2.018 54.045 52.037 -0.015 0.000 0.637 62 A CB -1.086 17.909 19.000 -0.008 0.000 0.827 62 A HN 0.252 nan 8.150 nan 0.000 0.450 63 V N -0.366 119.538 119.914 -0.017 0.000 2.332 63 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 63 V C 2.976 179.044 176.094 -0.043 0.000 1.055 63 V CA 2.018 64.305 62.300 -0.022 0.000 1.038 63 V CB -1.268 30.552 31.823 -0.007 0.000 0.651 63 V HN 0.651 nan 8.190 nan 0.000 0.450 64 A N -0.393 122.407 122.820 -0.033 0.000 2.121 64 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 64 A C 2.136 179.678 177.584 -0.069 0.000 1.154 64 A CA 1.663 53.675 52.037 -0.042 0.000 0.679 64 A CB -0.418 18.573 19.000 -0.015 0.000 0.795 64 A HN 0.557 nan 8.150 nan 0.000 0.458 65 E N 0.768 120.925 120.200 -0.072 0.000 2.152 65 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 65 E C 2.174 178.668 176.600 -0.177 0.000 0.983 65 E CA 1.352 57.697 56.400 -0.093 0.000 0.818 65 E CB -0.301 29.362 29.700 -0.062 0.000 0.758 65 E HN 0.694 nan 8.360 nan 0.000 0.467 66 S N -0.579 114.980 115.700 -0.235 0.000 2.380 66 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 66 S C 2.209 176.249 174.600 -0.934 0.000 1.043 66 S CA 2.118 60.038 58.200 -0.468 0.000 1.038 66 S CB -1.577 61.378 63.200 -0.409 0.000 0.872 66 S HN 0.483 nan 8.310 nan 0.000 0.456 67 T N -1.178 112.957 114.554 -0.698 0.000 2.951 67 T HA 0.187 4.537 4.350 -0.000 0.000 0.268 67 T C 1.983 176.535 174.700 -0.247 0.000 1.073 67 T CA 1.012 62.762 62.100 -0.582 0.000 1.134 67 T CB -1.147 67.593 68.868 -0.212 0.000 0.884 67 T HN 0.504 nan 8.240 nan 0.000 0.479 68 G N 2.204 110.894 108.800 -0.183 0.000 2.421 68 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 68 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 68 G C 1.470 176.340 174.900 -0.050 0.000 1.171 68 G CA 0.811 45.864 45.100 -0.078 0.000 0.775 68 G HN 0.446 nan 8.290 nan 0.000 0.543 69 I N 0.358 120.872 120.570 -0.093 0.000 2.226 69 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 69 I C 2.601 178.796 176.117 0.131 0.000 1.100 69 I CA 0.579 61.879 61.300 0.000 0.000 1.374 69 I CB -1.334 36.663 38.000 -0.005 0.000 1.057 69 I HN 0.146 nan 8.210 nan 0.000 0.413 70 Y N 1.279 121.585 120.300 0.010 0.000 2.097 70 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 70 Y C 3.032 178.939 175.900 0.013 0.000 1.152 70 Y CA 0.910 59.016 58.100 0.010 0.000 1.136 70 Y CB -1.562 36.904 38.460 0.009 0.000 0.975 70 Y HN 0.114 nan 8.280 nan 0.000 0.498 71 S N 0.090 115.906 115.700 0.194 0.000 2.353 71 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 71 S C 2.135 176.788 174.600 0.087 0.000 1.035 71 S CA 1.338 59.605 58.200 0.111 0.000 1.025 71 S CB -0.818 62.426 63.200 0.073 0.000 0.902 71 S HN 0.311 nan 8.310 nan 0.000 0.440 72 L N 1.900 123.170 121.223 0.077 0.000 2.013 72 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 72 L C 2.248 179.164 176.870 0.075 0.000 1.073 72 L CA 1.716 56.596 54.840 0.067 0.000 0.753 72 L CB -0.960 41.131 42.059 0.055 0.000 0.890 72 L HN 0.162 nan 8.230 nan 0.000 0.432 73 V N -0.394 119.573 119.914 0.088 0.000 2.343 73 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 73 V C 2.506 178.634 176.094 0.057 0.000 1.051 73 V CA 1.663 64.007 62.300 0.074 0.000 1.036 73 V CB -0.525 31.346 31.823 0.079 0.000 0.654 73 V HN 0.371 nan 8.190 nan 0.000 0.451 74 I N 0.359 120.963 120.570 0.058 0.000 2.252 74 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 74 I C 2.704 178.845 176.117 0.040 0.000 1.102 74 I CA 1.844 63.166 61.300 0.038 0.000 1.385 74 I CB -1.548 36.478 38.000 0.042 0.000 1.064 74 I HN 0.310 nan 8.210 nan 0.000 0.414 75 A N 1.141 123.991 122.820 0.050 0.000 1.858 75 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 75 A C 2.384 179.997 177.584 0.047 0.000 1.190 75 A CA 1.342 53.405 52.037 0.043 0.000 0.617 75 A CB -0.949 18.077 19.000 0.044 0.000 0.827 75 A HN 0.383 nan 8.150 nan 0.000 0.443 76 L N -0.769 120.501 121.223 0.079 0.000 2.131 76 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 76 L C 2.475 179.421 176.870 0.126 0.000 1.092 76 L CA 1.096 56.021 54.840 0.142 0.000 0.759 76 L CB -0.475 41.676 42.059 0.154 0.000 0.903 76 L HN 0.408 nan 8.230 nan 0.000 0.435 77 I N -0.406 120.202 120.570 0.063 0.000 2.202 77 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 77 I C 2.414 178.526 176.117 -0.009 0.000 1.091 77 I CA 1.193 62.507 61.300 0.023 0.000 1.368 77 I CB -0.138 37.852 38.000 -0.017 0.000 1.058 77 I HN 0.194 nan 8.210 nan 0.000 0.410 78 L N 0.093 121.311 121.223 -0.008 0.000 2.129 78 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 78 L C 2.276 179.122 176.870 -0.040 0.000 1.087 78 L CA 1.413 56.249 54.840 -0.006 0.000 0.757 78 L CB -0.359 41.718 42.059 0.031 0.000 0.896 78 L HN 0.340 nan 8.230 nan 0.000 0.434 79 L N -2.990 118.175 121.223 -0.097 0.000 2.316 79 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 79 L C 1.717 178.358 176.870 -0.382 0.000 1.070 79 L CA 0.733 55.405 54.840 -0.279 0.000 0.820 79 L CB -0.219 41.565 42.059 -0.458 0.000 0.992 79 L HN 0.167 nan 8.230 nan 0.000 0.466 80 Y N -0.491 119.809 120.300 0.001 0.000 2.430 80 Y HA 0.428 4.978 4.550 0.000 0.000 0.248 80 Y C 1.064 176.956 175.900 -0.013 0.000 1.108 80 Y CA -0.072 58.026 58.100 -0.003 0.000 1.264 80 Y CB 0.773 39.232 38.460 -0.002 0.000 1.172 80 Y HN 0.014 nan 8.280 nan 0.000 0.520 81 A N 0.795 123.669 122.820 0.090 0.000 3.410 81 A HA 0.185 4.505 4.320 -0.000 0.000 0.276 81 A C -0.829 176.735 177.584 -0.034 0.000 0.995 81 A CA -0.572 51.482 52.037 0.029 0.000 0.934 81 A CB -0.350 18.662 19.000 0.021 0.000 1.191 81 A HN 0.176 nan 8.150 nan 0.000 0.511 82 N N 2.368 121.046 118.700 -0.038 0.000 2.452 82 N HA 0.128 4.868 4.740 -0.000 0.000 0.266 82 N C -1.573 173.848 175.510 -0.147 0.000 1.175 82 N CA -0.791 52.206 53.050 -0.088 0.000 0.945 82 N CB 1.360 39.837 38.487 -0.018 0.000 1.063 82 N HN 0.295 nan 8.380 nan 0.000 0.472 83 P HA 0.058 nan 4.420 nan 0.000 0.249 83 P C 0.759 177.884 177.300 -0.293 0.000 1.229 83 P CA 0.482 63.387 63.100 -0.325 0.000 0.788 83 P CB 0.071 31.509 31.700 -0.436 0.000 1.072 84 F N 0.701 120.646 119.950 -0.009 0.000 2.219 84 F HA -0.086 4.441 4.527 0.000 0.000 0.294 84 F C 2.546 178.338 175.800 -0.014 0.000 1.086 84 F CA 0.684 58.676 58.000 -0.014 0.000 1.330 84 F CB -0.900 38.089 39.000 -0.019 0.000 1.047 84 F HN -0.265 nan 8.300 nan 0.000 0.495 85 V N -1.122 118.888 119.914 0.159 0.000 2.594 85 V HA -0.089 4.031 4.120 -0.000 0.000 0.253 85 V C 2.167 178.295 176.094 0.057 0.000 1.069 85 V CA 2.061 64.416 62.300 0.093 0.000 1.082 85 V CB -1.648 30.214 31.823 0.065 0.000 0.680 85 V HN 0.312 nan 8.190 nan 0.000 0.469 86 G N 0.469 109.293 108.800 0.041 0.000 2.422 86 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 86 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 86 G C 1.455 176.375 174.900 0.032 0.000 1.140 86 G CA 0.883 45.998 45.100 0.025 0.000 0.775 86 G HN 0.564 nan 8.290 nan 0.000 0.545 87 L N 0.277 121.533 121.223 0.054 0.000 2.622 87 L HA 0.246 4.586 4.340 -0.000 0.000 0.233 87 L C 0.576 177.470 176.870 0.040 0.000 1.156 87 L CA -0.193 54.680 54.840 0.055 0.000 0.866 87 L CB -0.235 41.881 42.059 0.095 0.000 0.980 87 L HN 0.115 nan 8.230 nan 0.000 0.448 88 L N -0.581 120.662 121.223 0.035 0.000 2.343 88 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 88 L C 1.036 177.913 176.870 0.013 0.000 1.056 88 L CA -0.362 54.489 54.840 0.019 0.000 0.804 88 L CB 1.134 43.204 42.059 0.019 0.000 1.203 88 L HN 0.184 nan 8.230 nan 0.000 0.440 89 G N 0.000 108.803 108.800 0.005 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.103 45.100 0.006 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925