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 2wgm_1_f 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.205 0.000 1.302 2 D N 2.897 123.317 120.400 0.034 0.000 2.348 2 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 2 D C 0.717 177.072 176.300 0.091 0.000 1.110 2 D CA -0.682 53.358 54.000 0.066 0.000 0.967 2 D CB 0.911 41.762 40.800 0.084 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.929 120.571 119.600 0.069 0.000 2.229 3 M HA 0.036 4.516 4.480 -0.000 0.000 0.264 3 M C 1.344 177.696 176.300 0.085 0.000 1.063 3 M CA 1.118 56.458 55.300 0.066 0.000 1.114 3 M CB -0.693 31.934 32.600 0.045 0.000 1.387 3 M HN 0.603 nan 8.290 nan 0.000 0.420 4 L N -0.589 120.686 121.223 0.087 0.000 2.056 4 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 4 L C 2.125 179.055 176.870 0.100 0.000 1.078 4 L CA 1.843 56.724 54.840 0.068 0.000 0.749 4 L CB -1.113 40.969 42.059 0.039 0.000 0.901 4 L HN 0.428 nan 8.230 nan 0.000 0.433 5 F N -0.316 119.633 119.950 -0.000 0.000 2.134 5 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 5 F C 2.321 178.118 175.800 -0.005 0.000 1.097 5 F CA 1.228 59.226 58.000 -0.003 0.000 1.264 5 F CB -0.064 38.934 39.000 -0.005 0.000 1.001 5 F HN 0.199 nan 8.300 nan 0.000 0.479 6 A N 0.204 123.191 122.820 0.278 0.000 1.877 6 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 6 A C 2.124 179.778 177.584 0.117 0.000 1.186 6 A CA 1.793 53.922 52.037 0.153 0.000 0.620 6 A CB -0.635 18.411 19.000 0.077 0.000 0.822 6 A HN 0.380 nan 8.150 nan 0.000 0.443 7 K N -0.927 119.531 120.400 0.096 0.000 2.097 7 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 7 K C 2.105 178.738 176.600 0.056 0.000 1.049 7 K CA 1.677 58.006 56.287 0.069 0.000 0.933 7 K CB -0.376 32.156 32.500 0.053 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.926 115.510 114.554 0.049 0.000 2.708 8 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 8 T C 1.967 176.679 174.700 0.020 0.000 1.037 8 T CA 1.647 63.747 62.100 0.000 0.000 1.146 8 T CB -0.158 68.653 68.868 -0.095 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.435 9 V N -0.104 119.857 119.914 0.079 0.000 2.719 9 V HA 0.051 4.171 4.120 -0.000 0.000 0.252 9 V C 2.271 178.378 176.094 0.022 0.000 1.065 9 V CA 0.926 63.267 62.300 0.067 0.000 1.086 9 V CB -0.724 31.179 31.823 0.134 0.000 0.700 9 V HN 0.289 nan 8.190 nan 0.000 0.467 10 V N 0.310 120.237 119.914 0.021 0.000 2.358 10 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 10 V C 2.570 178.683 176.094 0.032 0.000 1.047 10 V CA 2.479 64.771 62.300 -0.013 0.000 1.035 10 V CB -0.287 31.545 31.823 0.016 0.000 0.658 10 V HN 0.539 nan 8.190 nan 0.000 0.452 11 L N -0.399 120.852 121.223 0.047 0.000 2.109 11 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 11 L C 2.689 179.572 176.870 0.021 0.000 1.086 11 L CA 1.311 56.178 54.840 0.045 0.000 0.760 11 L CB -0.754 41.322 42.059 0.028 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.266 123.091 122.820 0.008 0.000 1.902 12 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 12 A C 2.511 180.095 177.584 0.001 0.000 1.181 12 A CA 1.756 53.792 52.037 -0.002 0.000 0.623 12 A CB -0.661 18.335 19.000 -0.008 0.000 0.818 12 A HN 0.391 nan 8.150 nan 0.000 0.443 13 A N -0.815 122.003 122.820 -0.003 0.000 1.969 13 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 13 A C 2.387 179.979 177.584 0.013 0.000 1.169 13 A CA 1.917 53.947 52.037 -0.013 0.000 0.635 13 A CB -0.655 18.312 19.000 -0.055 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.445 14 S N -0.319 115.408 115.700 0.044 0.000 2.387 14 S HA 0.061 4.531 4.470 -0.000 0.000 0.226 14 S C 2.279 176.904 174.600 0.042 0.000 1.026 14 S CA 0.927 59.179 58.200 0.088 0.000 0.972 14 S CB -0.318 62.962 63.200 0.132 0.000 0.814 14 S HN 0.770 nan 8.310 nan 0.000 0.477 15 A N 1.174 124.004 122.820 0.016 0.000 1.877 15 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 15 A C 2.306 179.893 177.584 0.004 0.000 1.186 15 A CA 1.437 53.473 52.037 -0.002 0.000 0.620 15 A CB -0.893 18.099 19.000 -0.012 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 V N -0.049 119.869 119.914 0.007 0.000 2.343 16 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 16 V C 2.811 178.915 176.094 0.016 0.000 1.051 16 V CA 1.960 64.264 62.300 0.008 0.000 1.036 16 V CB -1.416 30.409 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.524 108.292 108.800 0.027 0.000 2.422 17 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 17 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 17 G C 1.742 176.666 174.900 0.039 0.000 1.146 17 G CA 1.047 46.171 45.100 0.040 0.000 0.769 17 G HN 0.605 nan 8.290 nan 0.000 0.547 18 A N 0.827 123.667 122.820 0.033 0.000 1.897 18 A HA 0.225 4.544 4.320 -0.000 0.000 0.215 18 A C 2.706 180.303 177.584 0.022 0.000 1.181 18 A CA 1.944 53.998 52.037 0.027 0.000 0.620 18 A CB -1.007 18.000 19.000 0.012 0.000 0.821 18 A HN 0.489 nan 8.150 nan 0.000 0.443 19 G N -1.028 107.781 108.800 0.015 0.000 2.418 19 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 19 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 19 G C 1.550 176.460 174.900 0.017 0.000 1.158 19 G CA 1.651 46.759 45.100 0.013 0.000 0.771 19 G HN 0.425 nan 8.290 nan 0.000 0.545 20 T N 1.602 116.167 114.554 0.019 0.000 2.821 20 T HA 0.043 4.393 4.350 -0.000 0.000 0.267 20 T C 2.803 177.518 174.700 0.025 0.000 1.046 20 T CA 1.369 63.481 62.100 0.020 0.000 1.139 20 T CB -0.316 68.564 68.868 0.020 0.000 0.871 20 T HN 0.366 nan 8.240 nan 0.000 0.454 21 A N 1.775 124.614 122.820 0.031 0.000 1.972 21 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 21 A C 2.159 179.764 177.584 0.035 0.000 1.169 21 A CA 1.196 53.256 52.037 0.038 0.000 0.635 21 A CB -0.522 18.506 19.000 0.046 0.000 0.810 21 A HN 0.312 nan 8.150 nan 0.000 0.446 22 M N -0.269 119.348 119.600 0.029 0.000 2.549 22 M HA 0.057 4.537 4.480 -0.000 0.000 0.260 22 M C 1.735 178.047 176.300 0.020 0.000 1.076 22 M CA 0.588 55.903 55.300 0.025 0.000 1.090 22 M CB -1.203 31.410 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.256 120.838 120.570 0.019 0.000 2.530 23 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 23 I C 2.371 178.497 176.117 0.015 0.000 1.179 23 I CA 0.862 62.172 61.300 0.016 0.000 1.440 23 I CB -0.593 37.416 38.000 0.015 0.000 1.087 23 I HN 0.212 nan 8.210 nan 0.000 0.440 24 A N 1.051 123.882 122.820 0.019 0.000 2.070 24 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 24 A C 2.408 179.996 177.584 0.007 0.000 1.159 24 A CA 1.563 53.611 52.037 0.018 0.000 0.656 24 A CB -1.174 17.843 19.000 0.029 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.089 108.893 108.800 0.006 0.000 2.501 25 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 25 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 25 G C 1.376 176.276 174.900 0.000 0.000 1.114 25 G CA 0.966 46.066 45.100 0.000 0.000 0.757 25 G HN 0.535 nan 8.290 nan 0.000 0.559 26 I N 1.193 121.765 120.570 0.004 0.000 2.208 26 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 26 I C 3.065 179.183 176.117 0.002 0.000 1.097 26 I CA 1.076 62.378 61.300 0.004 0.000 1.363 26 I CB -0.536 37.467 38.000 0.005 0.000 1.051 26 I HN 0.253 nan 8.210 nan 0.000 0.413 27 G N 1.742 110.541 108.800 -0.001 0.000 2.552 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 27 G C -0.565 174.331 174.900 -0.006 0.000 1.240 27 G CA 0.882 45.979 45.100 -0.005 0.000 0.796 27 G HN 0.295 nan 8.290 nan 0.000 0.568 28 P HA -0.046 nan 4.420 nan 0.000 0.218 28 P C 2.061 179.362 177.300 0.001 0.000 1.148 28 P CA 1.688 64.780 63.100 -0.013 0.000 0.822 28 P CB -0.449 31.235 31.700 -0.028 0.000 0.784 29 G N -0.374 108.428 108.800 0.003 0.000 2.418 29 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 29 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 29 G C 1.606 176.519 174.900 0.021 0.000 1.158 29 G CA 0.758 45.864 45.100 0.010 0.000 0.771 29 G HN 0.160 nan 8.290 nan 0.000 0.545 30 V N 1.417 121.343 119.914 0.021 0.000 2.270 30 V HA -0.018 4.102 4.120 -0.000 0.000 0.245 30 V C 3.158 179.285 176.094 0.055 0.000 1.043 30 V CA 2.065 64.384 62.300 0.032 0.000 1.014 30 V CB -1.130 30.702 31.823 0.015 0.000 0.645 30 V HN 0.426 nan 8.190 nan 0.000 0.447 31 G N -1.105 107.717 108.800 0.037 0.000 2.418 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 31 G C 1.513 176.474 174.900 0.101 0.000 1.158 31 G CA 0.808 45.941 45.100 0.055 0.000 0.771 31 G HN 0.557 nan 8.290 nan 0.000 0.545 32 Q N -0.046 119.791 119.800 0.061 0.000 2.172 32 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 32 Q C 2.812 178.844 176.000 0.054 0.000 0.964 32 Q CA 0.779 56.613 55.803 0.051 0.000 0.855 32 Q CB -0.227 28.524 28.738 0.022 0.000 0.918 32 Q HN 0.453 nan 8.270 nan 0.000 0.444 33 G N 0.188 109.025 108.800 0.060 0.000 2.418 33 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.217 33 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.217 33 G C 1.174 176.111 174.900 0.061 0.000 1.158 33 G CA 0.730 45.860 45.100 0.049 0.000 0.771 33 G HN 0.388 nan 8.290 nan 0.000 0.545 34 Y N 1.955 122.252 120.300 -0.005 0.000 2.145 34 Y HA 0.012 4.562 4.550 -0.000 0.000 0.286 34 Y C 2.914 178.812 175.900 -0.004 0.000 1.145 34 Y CA 1.577 59.675 58.100 -0.004 0.000 1.148 34 Y CB -0.376 38.081 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.573 123.440 122.820 0.079 0.000 1.940 35 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 35 A C 2.386 179.915 177.584 -0.091 0.000 1.176 35 A CA 1.898 53.929 52.037 -0.010 0.000 0.631 35 A CB -1.475 17.563 19.000 0.064 0.000 0.814 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 A N -0.540 122.242 122.820 -0.063 0.000 1.930 36 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 36 A C 2.394 179.917 177.584 -0.101 0.000 1.175 36 A CA 1.792 53.792 52.037 -0.062 0.000 0.627 36 A CB -1.299 17.682 19.000 -0.032 0.000 0.815 36 A HN 0.706 nan 8.150 nan 0.000 0.443 37 G N -0.209 108.500 108.800 -0.151 0.000 2.418 37 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 37 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 37 G C 1.587 176.363 174.900 -0.208 0.000 1.158 37 G CA 1.014 46.010 45.100 -0.173 0.000 0.771 37 G HN 0.393 nan 8.290 nan 0.000 0.545 38 K N 0.965 121.182 120.400 -0.304 0.000 2.103 38 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 38 K C 2.809 179.331 176.600 -0.130 0.000 1.052 38 K CA 1.043 57.182 56.287 -0.246 0.000 0.945 38 K CB -0.688 31.632 32.500 -0.301 0.000 0.722 38 K HN 0.266 nan 8.250 nan 0.000 0.443 39 A N 1.084 123.840 122.820 -0.107 0.000 1.930 39 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 39 A C 2.496 180.047 177.584 -0.055 0.000 1.175 39 A CA 1.370 53.368 52.037 -0.064 0.000 0.627 39 A CB -0.587 18.384 19.000 -0.049 0.000 0.815 39 A HN 0.046 nan 8.150 nan 0.000 0.443 40 V N 0.017 119.893 119.914 -0.063 0.000 2.307 40 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 40 V C 2.528 178.594 176.094 -0.047 0.000 1.045 40 V CA 2.289 64.559 62.300 -0.049 0.000 1.024 40 V CB -0.628 31.165 31.823 -0.050 0.000 0.651 40 V HN 0.793 nan 8.190 nan 0.000 0.449 41 E N -0.277 119.887 120.200 -0.060 0.000 2.153 41 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 41 E C 2.255 178.832 176.600 -0.039 0.000 0.988 41 E CA 1.484 57.853 56.400 -0.050 0.000 0.811 41 E CB -0.016 29.645 29.700 -0.064 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.206 115.469 115.700 -0.042 0.000 2.406 42 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 42 S C 2.019 176.605 174.600 -0.023 0.000 1.030 42 S CA 0.869 59.051 58.200 -0.030 0.000 0.958 42 S CB 0.273 63.454 63.200 -0.031 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.227 120.126 119.914 -0.024 0.000 2.667 43 V HA 0.129 4.249 4.120 -0.000 0.000 0.252 43 V C 2.165 178.249 176.094 -0.017 0.000 1.065 43 V CA 1.233 63.522 62.300 -0.019 0.000 1.083 43 V CB -1.272 30.540 31.823 -0.019 0.000 0.692 43 V HN 0.368 nan 8.190 nan 0.000 0.468 44 A N 0.886 123.695 122.820 -0.019 0.000 1.897 44 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 44 A C 2.459 180.035 177.584 -0.013 0.000 1.181 44 A CA 1.658 53.685 52.037 -0.016 0.000 0.620 44 A CB -0.481 18.509 19.000 -0.018 0.000 0.821 44 A HN 0.528 nan 8.150 nan 0.000 0.443 45 R N -0.794 119.697 120.500 -0.014 0.000 2.090 45 R HA 0.014 4.354 4.340 -0.000 0.000 0.228 45 R C 0.170 176.464 176.300 -0.009 0.000 1.110 45 R CA 1.101 57.195 56.100 -0.011 0.000 0.973 45 R CB -0.003 30.290 30.300 -0.012 0.000 0.869 45 R HN 0.573 nan 8.270 nan 0.000 0.440 46 Q N -0.507 119.287 119.800 -0.010 0.000 3.230 46 Q HA 0.188 4.528 4.340 -0.000 0.000 0.303 46 Q C -2.291 173.704 176.000 -0.009 0.000 0.884 46 Q CA -1.489 54.309 55.803 -0.008 0.000 0.859 46 Q CB 1.847 30.581 28.738 -0.008 0.000 1.432 46 Q HN -0.000 nan 8.270 nan 0.000 0.403 47 P HA -0.229 nan 4.420 nan 0.000 0.218 47 P C 0.465 177.761 177.300 -0.007 0.000 1.146 47 P CA 1.440 64.535 63.100 -0.008 0.000 0.820 47 P CB 0.408 32.103 31.700 -0.007 0.000 0.778 48 E N -0.037 120.159 120.200 -0.006 0.000 2.150 48 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 48 E C 1.824 178.421 176.600 -0.005 0.000 0.985 48 E CA 1.228 57.625 56.400 -0.005 0.000 0.814 48 E CB -1.075 28.623 29.700 -0.004 0.000 0.752 48 E HN 0.179 nan 8.360 nan 0.000 0.466 49 A N 1.013 123.830 122.820 -0.006 0.000 2.327 49 A HA 0.057 4.376 4.320 -0.000 0.000 0.228 49 A C 1.690 179.269 177.584 -0.007 0.000 1.275 49 A CA 0.118 52.152 52.037 -0.006 0.000 0.875 49 A CB -0.472 18.524 19.000 -0.006 0.000 0.925 49 A HN 0.101 nan 8.150 nan 0.000 0.493 50 K N 0.171 120.567 120.400 -0.007 0.000 2.063 50 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 50 K C 1.989 178.584 176.600 -0.007 0.000 1.048 50 K CA 1.663 57.945 56.287 -0.008 0.000 0.928 50 K CB -0.459 32.036 32.500 -0.008 0.000 0.713 50 K HN 0.415 nan 8.250 nan 0.000 0.442 51 G N 1.063 109.860 108.800 -0.006 0.000 2.459 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 51 G C 1.081 175.979 174.900 -0.004 0.000 1.183 51 G CA 1.261 46.358 45.100 -0.005 0.000 0.776 51 G HN 0.344 nan 8.290 nan 0.000 0.552 52 D N 0.344 120.742 120.400 -0.004 0.000 2.178 52 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 52 D C 2.540 178.837 176.300 -0.004 0.000 0.980 52 D CA 0.348 54.346 54.000 -0.003 0.000 0.842 52 D CB -0.125 40.674 40.800 -0.002 0.000 0.948 52 D HN 0.375 nan 8.370 nan 0.000 0.472 53 I N 0.400 120.966 120.570 -0.007 0.000 2.202 53 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 53 I C 2.315 178.426 176.117 -0.010 0.000 1.091 53 I CA 0.822 62.116 61.300 -0.010 0.000 1.368 53 I CB -0.015 37.977 38.000 -0.014 0.000 1.058 53 I HN -0.040 nan 8.210 nan 0.000 0.410 54 I N 0.100 120.665 120.570 -0.009 0.000 2.406 54 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 54 I C 2.714 178.828 176.117 -0.006 0.000 1.122 54 I CA 1.318 62.613 61.300 -0.009 0.000 1.431 54 I CB -0.225 37.769 38.000 -0.009 0.000 1.087 54 I HN 0.294 nan 8.210 nan 0.000 0.424 55 S N -0.309 115.388 115.700 -0.004 0.000 2.406 55 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 55 S C 1.929 176.529 174.600 -0.001 0.000 1.020 55 S CA 1.591 59.790 58.200 -0.002 0.000 0.965 55 S CB -0.648 62.551 63.200 -0.001 0.000 0.798 55 S HN 0.322 nan 8.310 nan 0.000 0.488 56 T N 2.066 116.620 114.554 -0.000 0.000 2.857 56 T HA 0.128 4.478 4.350 -0.000 0.000 0.266 56 T C 1.704 176.406 174.700 0.003 0.000 1.048 56 T CA 1.273 63.375 62.100 0.002 0.000 1.139 56 T CB -0.345 68.525 68.868 0.003 0.000 0.874 56 T HN 0.440 nan 8.240 nan 0.000 0.455 57 M N 0.939 120.538 119.600 -0.001 0.000 2.086 57 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 57 M C 2.111 178.411 176.300 0.001 0.000 1.067 57 M CA 1.573 56.873 55.300 -0.001 0.000 1.116 57 M CB -0.245 32.349 32.600 -0.009 0.000 1.348 57 M HN 0.076 nan 8.290 nan 0.000 0.407 58 V N 0.786 120.700 119.914 -0.001 0.000 2.358 58 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 58 V C 2.400 178.494 176.094 -0.000 0.000 1.047 58 V CA 1.523 63.822 62.300 -0.002 0.000 1.035 58 V CB -0.676 31.145 31.823 -0.003 0.000 0.658 58 V HN 0.561 nan 8.190 nan 0.000 0.452 59 L N 0.315 121.539 121.223 0.002 0.000 2.017 59 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 59 L C 2.402 179.274 176.870 0.004 0.000 1.073 59 L CA 2.240 57.082 54.840 0.003 0.000 0.745 59 L CB -0.923 41.139 42.059 0.004 0.000 0.894 59 L HN 0.447 nan 8.230 nan 0.000 0.432 60 G N -1.361 107.444 108.800 0.008 0.000 2.408 60 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 60 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 60 G C 1.405 176.311 174.900 0.011 0.000 1.150 60 G CA 0.322 45.430 45.100 0.013 0.000 0.776 60 G HN 0.455 nan 8.290 nan 0.000 0.542 61 Q N 0.061 119.866 119.800 0.009 0.000 2.119 61 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 61 Q C 3.024 179.019 176.000 -0.009 0.000 0.972 61 Q CA 1.041 56.846 55.803 0.004 0.000 0.847 61 Q CB -0.216 28.524 28.738 0.004 0.000 0.903 61 Q HN 0.468 nan 8.270 nan 0.000 0.433 62 A N 0.352 123.166 122.820 -0.010 0.000 1.908 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 62 A C 2.309 179.876 177.584 -0.028 0.000 1.181 62 A CA 1.413 53.438 52.037 -0.019 0.000 0.627 62 A CB -0.757 18.236 19.000 -0.011 0.000 0.818 62 A HN 0.220 nan 8.150 nan 0.000 0.445 63 V N -0.240 119.663 119.914 -0.018 0.000 2.343 63 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 63 V C 2.954 179.024 176.094 -0.039 0.000 1.051 63 V CA 1.921 64.208 62.300 -0.021 0.000 1.036 63 V CB -1.087 30.733 31.823 -0.004 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 A N -0.363 122.440 122.820 -0.029 0.000 2.172 64 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 64 A C 2.105 179.651 177.584 -0.063 0.000 1.154 64 A CA 1.564 53.580 52.037 -0.035 0.000 0.701 64 A CB -0.368 18.626 19.000 -0.010 0.000 0.789 64 A HN 0.577 nan 8.150 nan 0.000 0.465 65 E N 0.530 120.685 120.200 -0.075 0.000 2.299 65 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 65 E C 2.038 178.531 176.600 -0.179 0.000 0.998 65 E CA 1.166 57.509 56.400 -0.094 0.000 0.851 65 E CB -0.273 29.386 29.700 -0.068 0.000 0.795 65 E HN 0.640 nan 8.360 nan 0.000 0.492 66 S N -0.615 114.937 115.700 -0.247 0.000 2.359 66 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 66 S C 2.190 176.226 174.600 -0.939 0.000 1.035 66 S CA 1.867 59.762 58.200 -0.509 0.000 1.018 66 S CB -1.363 61.579 63.200 -0.429 0.000 0.876 66 S HN 0.436 nan 8.310 nan 0.000 0.448 67 T N -1.422 112.769 114.554 -0.605 0.000 2.995 67 T HA 0.181 4.531 4.350 -0.000 0.000 0.269 67 T C 1.944 176.534 174.700 -0.185 0.000 1.091 67 T CA 1.011 62.873 62.100 -0.396 0.000 1.128 67 T CB -1.046 67.779 68.868 -0.071 0.000 0.891 67 T HN 0.498 nan 8.240 nan 0.000 0.492 68 G N 1.801 110.500 108.800 -0.169 0.000 2.408 68 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 68 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 68 G C 1.442 176.299 174.900 -0.072 0.000 1.150 68 G CA 0.554 45.605 45.100 -0.083 0.000 0.776 68 G HN 0.457 nan 8.290 nan 0.000 0.542 69 I N 0.234 120.718 120.570 -0.143 0.000 2.315 69 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 69 I C 2.459 178.609 176.117 0.055 0.000 1.117 69 I CA 0.487 61.746 61.300 -0.067 0.000 1.404 69 I CB -1.190 36.753 38.000 -0.096 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.209 121.516 120.300 0.012 0.000 2.145 70 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 70 Y C 3.005 178.913 175.900 0.014 0.000 1.145 70 Y CA 0.772 58.879 58.100 0.011 0.000 1.148 70 Y CB -1.439 37.027 38.460 0.010 0.000 0.981 70 Y HN 0.086 nan 8.280 nan 0.000 0.507 71 S N 0.044 115.845 115.700 0.170 0.000 2.368 71 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 71 S C 2.110 176.756 174.600 0.077 0.000 1.030 71 S CA 1.187 59.447 58.200 0.102 0.000 0.999 71 S CB -0.691 62.550 63.200 0.068 0.000 0.844 71 S HN 0.340 nan 8.310 nan 0.000 0.459 72 L N 1.732 122.994 121.223 0.066 0.000 2.042 72 L HA -0.037 4.302 4.340 -0.000 0.000 0.210 72 L C 2.136 179.048 176.870 0.071 0.000 1.076 72 L CA 1.611 56.486 54.840 0.058 0.000 0.749 72 L CB -0.725 41.360 42.059 0.043 0.000 0.893 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.366 119.599 119.914 0.085 0.000 2.358 73 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 73 V C 2.509 178.641 176.094 0.063 0.000 1.047 73 V CA 1.442 63.789 62.300 0.079 0.000 1.035 73 V CB -0.517 31.362 31.823 0.093 0.000 0.658 73 V HN 0.363 nan 8.190 nan 0.000 0.452 74 I N 0.612 121.221 120.570 0.064 0.000 2.226 74 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 74 I C 2.661 178.803 176.117 0.041 0.000 1.100 74 I CA 1.931 63.258 61.300 0.045 0.000 1.374 74 I CB -1.564 36.466 38.000 0.051 0.000 1.057 74 I HN 0.309 nan 8.210 nan 0.000 0.413 75 A N 0.600 123.450 122.820 0.049 0.000 1.930 75 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 75 A C 2.360 179.967 177.584 0.039 0.000 1.175 75 A CA 1.117 53.177 52.037 0.038 0.000 0.627 75 A CB -0.706 18.317 19.000 0.039 0.000 0.815 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.783 120.486 121.223 0.075 0.000 2.217 76 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 76 L C 2.308 179.253 176.870 0.125 0.000 1.107 76 L CA 0.593 55.519 54.840 0.143 0.000 0.783 76 L CB -0.353 41.808 42.059 0.169 0.000 0.919 76 L HN 0.365 nan 8.230 nan 0.000 0.442 77 I N -0.321 120.285 120.570 0.061 0.000 2.202 77 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 77 I C 2.326 178.438 176.117 -0.009 0.000 1.091 77 I CA 1.263 62.577 61.300 0.023 0.000 1.368 77 I CB -0.105 37.886 38.000 -0.015 0.000 1.058 77 I HN 0.185 nan 8.210 nan 0.000 0.410 78 L N 0.075 121.291 121.223 -0.012 0.000 2.131 78 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 78 L C 2.346 179.189 176.870 -0.045 0.000 1.092 78 L CA 1.165 55.998 54.840 -0.012 0.000 0.759 78 L CB -0.334 41.742 42.059 0.029 0.000 0.903 78 L HN 0.296 nan 8.230 nan 0.000 0.435 79 L N -2.383 118.777 121.223 -0.106 0.000 2.202 79 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 79 L C 1.633 178.280 176.870 -0.372 0.000 1.083 79 L CA 1.206 55.865 54.840 -0.302 0.000 0.790 79 L CB -0.153 41.595 42.059 -0.519 0.000 0.942 79 L HN 0.253 nan 8.230 nan 0.000 0.452 80 Y N -1.446 118.855 120.300 0.001 0.000 2.432 80 Y HA 0.390 4.940 4.550 -0.000 0.000 0.252 80 Y C 1.066 176.960 175.900 -0.010 0.000 1.097 80 Y CA -0.021 58.078 58.100 -0.002 0.000 1.250 80 Y CB 0.855 39.315 38.460 -0.001 0.000 1.245 80 Y HN -0.002 nan 8.280 nan 0.000 0.522 81 A N 0.416 123.298 122.820 0.104 0.000 2.843 81 A HA 0.139 4.459 4.320 -0.000 0.000 0.248 81 A C -0.620 176.951 177.584 -0.021 0.000 0.904 81 A CA -0.510 51.552 52.037 0.041 0.000 1.091 81 A CB -0.372 18.648 19.000 0.034 0.000 1.208 81 A HN 0.198 nan 8.150 nan 0.000 0.476 82 N N 1.767 120.452 118.700 -0.024 0.000 2.411 82 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 82 N C -1.709 173.725 175.510 -0.126 0.000 1.266 82 N CA -0.315 52.692 53.050 -0.072 0.000 0.889 82 N CB 1.221 39.706 38.487 -0.003 0.000 1.069 82 N HN 0.164 nan 8.380 nan 0.000 0.476 83 P HA 0.099 nan 4.420 nan 0.000 0.251 83 P C 0.606 177.738 177.300 -0.281 0.000 1.223 83 P CA 0.559 63.468 63.100 -0.319 0.000 0.796 83 P CB 0.095 31.527 31.700 -0.446 0.000 1.068 84 F N 0.153 120.108 119.950 0.009 0.000 2.317 84 F HA -0.077 4.450 4.527 -0.000 0.000 0.293 84 F C 2.389 178.196 175.800 0.011 0.000 1.085 84 F CA 0.456 58.461 58.000 0.009 0.000 1.390 84 F CB -0.902 38.103 39.000 0.008 0.000 1.077 84 F HN -0.277 nan 8.300 nan 0.000 0.517 85 V N -1.300 118.717 119.914 0.173 0.000 2.469 85 V HA -0.140 3.980 4.120 -0.000 0.000 0.251 85 V C 2.170 178.310 176.094 0.076 0.000 1.064 85 V CA 2.096 64.462 62.300 0.109 0.000 1.066 85 V CB -1.767 30.101 31.823 0.074 0.000 0.667 85 V HN 0.328 nan 8.190 nan 0.000 0.461 86 G N 0.042 108.876 108.800 0.057 0.000 2.511 86 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 86 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 86 G C 1.465 176.394 174.900 0.047 0.000 1.133 86 G CA 0.667 45.790 45.100 0.039 0.000 0.792 86 G HN 0.547 nan 8.290 nan 0.000 0.539 87 L N 0.172 121.438 121.223 0.072 0.000 2.492 87 L HA 0.276 4.615 4.340 -0.000 0.000 0.223 87 L C 0.716 177.624 176.870 0.064 0.000 1.132 87 L CA -0.179 54.705 54.840 0.073 0.000 0.850 87 L CB -0.160 41.966 42.059 0.112 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 0.931 122.193 121.223 0.066 0.000 2.361 88 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 88 L C 1.066 177.958 176.870 0.036 0.000 1.113 88 L CA 0.136 55.007 54.840 0.050 0.000 0.849 88 L CB 0.098 42.191 42.059 0.056 0.000 1.155 88 L HN 0.262 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 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 45.112 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925