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_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 D N 2.876 123.295 120.400 0.032 0.000 2.348 2 D HA 0.351 4.992 4.640 0.001 0.000 0.249 2 D C 0.715 177.069 176.300 0.090 0.000 1.110 2 D CA -0.683 53.355 54.000 0.064 0.000 0.967 2 D CB 0.906 41.755 40.800 0.083 0.000 1.139 2 D HN 0.696 nan 8.370 nan 0.000 0.466 3 M N 0.901 120.542 119.600 0.068 0.000 2.229 3 M HA 0.034 4.515 4.480 0.001 0.000 0.264 3 M C 1.336 177.687 176.300 0.085 0.000 1.063 3 M CA 1.118 56.457 55.300 0.066 0.000 1.114 3 M CB -0.687 31.940 32.600 0.045 0.000 1.387 3 M HN 0.601 nan 8.290 nan 0.000 0.420 4 L N -0.622 120.654 121.223 0.088 0.000 2.093 4 L HA -0.073 4.267 4.340 0.001 0.000 0.208 4 L C 2.121 179.053 176.870 0.103 0.000 1.085 4 L CA 1.837 56.719 54.840 0.070 0.000 0.755 4 L CB -1.105 40.978 42.059 0.040 0.000 0.904 4 L HN 0.430 nan 8.230 nan 0.000 0.435 5 F N -0.347 119.603 119.950 -0.000 0.000 2.146 5 F HA -0.196 4.331 4.527 0.000 0.000 0.298 5 F C 2.321 178.118 175.800 -0.005 0.000 1.096 5 F CA 1.174 59.171 58.000 -0.004 0.000 1.275 5 F CB -0.055 38.943 39.000 -0.005 0.000 1.008 5 F HN 0.191 nan 8.300 nan 0.000 0.480 6 A N 0.262 123.248 122.820 0.277 0.000 1.877 6 A HA -0.221 4.100 4.320 0.001 0.000 0.216 6 A C 2.126 179.780 177.584 0.117 0.000 1.186 6 A CA 1.839 53.967 52.037 0.151 0.000 0.620 6 A CB -0.653 18.392 19.000 0.075 0.000 0.822 6 A HN 0.384 nan 8.150 nan 0.000 0.443 7 K N -0.968 119.490 120.400 0.096 0.000 2.097 7 K HA -0.095 4.225 4.320 0.001 0.000 0.206 7 K C 2.109 178.743 176.600 0.056 0.000 1.049 7 K CA 1.666 57.995 56.287 0.070 0.000 0.933 7 K CB -0.366 32.166 32.500 0.054 0.000 0.717 7 K HN 0.473 nan 8.250 nan 0.000 0.442 8 T N 0.882 115.466 114.554 0.050 0.000 2.708 8 T HA -0.126 4.225 4.350 0.001 0.000 0.266 8 T C 1.955 176.667 174.700 0.020 0.000 1.037 8 T CA 1.650 63.751 62.100 0.001 0.000 1.146 8 T CB -0.147 68.666 68.868 -0.091 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.118 119.843 119.914 0.078 0.000 2.788 9 V HA 0.060 4.180 4.120 0.001 0.000 0.251 9 V C 2.269 178.375 176.094 0.020 0.000 1.068 9 V CA 0.899 63.238 62.300 0.065 0.000 1.090 9 V CB -0.703 31.198 31.823 0.131 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.335 120.261 119.914 0.020 0.000 2.427 10 V HA -0.140 3.981 4.120 0.001 0.000 0.248 10 V C 2.563 178.674 176.094 0.028 0.000 1.051 10 V CA 2.483 64.773 62.300 -0.016 0.000 1.048 10 V CB -0.295 31.535 31.823 0.013 0.000 0.666 10 V HN 0.539 nan 8.190 nan 0.000 0.456 11 L N -0.425 120.825 121.223 0.045 0.000 2.109 11 L HA -0.045 4.296 4.340 0.001 0.000 0.207 11 L C 2.693 179.575 176.870 0.020 0.000 1.086 11 L CA 1.288 56.154 54.840 0.044 0.000 0.760 11 L CB -0.756 41.320 42.059 0.027 0.000 0.910 11 L HN 0.341 nan 8.230 nan 0.000 0.437 12 A N 0.291 123.114 122.820 0.006 0.000 1.902 12 A HA -0.189 4.132 4.320 0.001 0.000 0.217 12 A C 2.504 180.088 177.584 -0.001 0.000 1.181 12 A CA 1.797 53.832 52.037 -0.003 0.000 0.623 12 A CB -0.668 18.327 19.000 -0.008 0.000 0.818 12 A HN 0.393 nan 8.150 nan 0.000 0.443 13 A N -0.854 121.963 122.820 -0.006 0.000 1.969 13 A HA -0.009 4.311 4.320 0.001 0.000 0.218 13 A C 2.386 179.976 177.584 0.010 0.000 1.169 13 A CA 1.883 53.910 52.037 -0.016 0.000 0.635 13 A CB -0.649 18.316 19.000 -0.059 0.000 0.810 13 A HN 0.437 nan 8.150 nan 0.000 0.445 14 S N -0.255 115.469 115.700 0.040 0.000 2.387 14 S HA 0.045 4.515 4.470 0.001 0.000 0.226 14 S C 2.290 176.915 174.600 0.042 0.000 1.026 14 S CA 0.956 59.208 58.200 0.086 0.000 0.972 14 S CB -0.335 62.945 63.200 0.132 0.000 0.814 14 S HN 0.771 nan 8.310 nan 0.000 0.477 15 A N 1.190 124.019 122.820 0.015 0.000 1.877 15 A HA -0.045 4.276 4.320 0.001 0.000 0.216 15 A C 2.316 179.902 177.584 0.004 0.000 1.186 15 A CA 1.482 53.517 52.037 -0.002 0.000 0.620 15 A CB -0.928 18.064 19.000 -0.013 0.000 0.822 15 A HN 0.334 nan 8.150 nan 0.000 0.443 16 V N -0.038 119.880 119.914 0.006 0.000 2.343 16 V HA -0.183 3.938 4.120 0.001 0.000 0.247 16 V C 2.815 178.918 176.094 0.016 0.000 1.051 16 V CA 1.987 64.291 62.300 0.007 0.000 1.036 16 V CB -1.429 30.396 31.823 0.003 0.000 0.654 16 V HN 0.622 nan 8.190 nan 0.000 0.451 17 G N -0.536 108.280 108.800 0.026 0.000 2.418 17 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 17 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 17 G C 1.746 176.669 174.900 0.039 0.000 1.158 17 G CA 1.057 46.181 45.100 0.039 0.000 0.771 17 G HN 0.609 nan 8.290 nan 0.000 0.545 18 A N 0.823 123.664 122.820 0.034 0.000 1.898 18 A HA 0.221 4.542 4.320 0.001 0.000 0.216 18 A C 2.709 180.306 177.584 0.023 0.000 1.181 18 A CA 1.948 54.002 52.037 0.028 0.000 0.620 18 A CB -1.017 17.991 19.000 0.013 0.000 0.819 18 A HN 0.497 nan 8.150 nan 0.000 0.442 19 G N -0.980 107.829 108.800 0.016 0.000 2.418 19 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 19 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 19 G C 1.556 176.466 174.900 0.017 0.000 1.158 19 G CA 1.670 46.778 45.100 0.013 0.000 0.771 19 G HN 0.427 nan 8.290 nan 0.000 0.545 20 T N 1.595 116.161 114.554 0.019 0.000 2.777 20 T HA 0.054 4.404 4.350 0.001 0.000 0.266 20 T C 2.803 177.518 174.700 0.025 0.000 1.040 20 T CA 1.358 63.470 62.100 0.020 0.000 1.141 20 T CB -0.323 68.557 68.868 0.020 0.000 0.868 20 T HN 0.367 nan 8.240 nan 0.000 0.444 21 A N 1.762 124.601 122.820 0.032 0.000 1.972 21 A HA -0.047 4.274 4.320 0.001 0.000 0.219 21 A C 2.154 179.759 177.584 0.036 0.000 1.169 21 A CA 1.195 53.255 52.037 0.039 0.000 0.635 21 A CB -0.521 18.508 19.000 0.047 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.317 119.301 119.600 0.030 0.000 2.557 22 M HA 0.075 4.555 4.480 0.001 0.000 0.259 22 M C 1.727 178.039 176.300 0.020 0.000 1.086 22 M CA 0.571 55.886 55.300 0.025 0.000 1.096 22 M CB -1.174 31.440 32.600 0.022 0.000 1.424 22 M HN 0.431 nan 8.290 nan 0.000 0.488 23 I N 0.298 120.880 120.570 0.020 0.000 2.530 23 I HA -0.248 3.922 4.170 0.001 0.000 0.257 23 I C 2.383 178.509 176.117 0.015 0.000 1.179 23 I CA 0.875 62.184 61.300 0.016 0.000 1.440 23 I CB -0.597 37.412 38.000 0.015 0.000 1.087 23 I HN 0.213 nan 8.210 nan 0.000 0.440 24 A N 1.068 123.900 122.820 0.020 0.000 2.076 24 A HA -0.122 4.199 4.320 0.001 0.000 0.220 24 A C 2.411 179.999 177.584 0.007 0.000 1.160 24 A CA 1.608 53.656 52.037 0.018 0.000 0.653 24 A CB -1.190 17.828 19.000 0.029 0.000 0.801 24 A HN 0.474 nan 8.150 nan 0.000 0.455 25 G N 0.102 108.906 108.800 0.006 0.000 2.501 25 G HA2 -0.182 3.778 3.960 0.001 0.000 0.220 25 G HA3 -0.182 3.778 3.960 0.001 0.000 0.220 25 G C 1.388 176.288 174.900 0.000 0.000 1.114 25 G CA 0.964 46.064 45.100 0.000 0.000 0.757 25 G HN 0.534 nan 8.290 nan 0.000 0.559 26 I N 1.241 121.813 120.570 0.004 0.000 2.194 26 I HA -0.181 3.990 4.170 0.001 0.000 0.246 26 I C 3.058 179.176 176.117 0.002 0.000 1.093 26 I CA 1.124 62.426 61.300 0.004 0.000 1.355 26 I CB -0.526 37.477 38.000 0.005 0.000 1.046 26 I HN 0.253 nan 8.210 nan 0.000 0.413 27 G N 1.654 110.454 108.800 -0.001 0.000 2.511 27 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 27 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 27 G C -0.557 174.339 174.900 -0.005 0.000 1.218 27 G CA 0.868 45.965 45.100 -0.004 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.049 nan 4.420 nan 0.000 0.217 28 P C 2.054 179.355 177.300 0.001 0.000 1.148 28 P CA 1.680 64.772 63.100 -0.013 0.000 0.828 28 P CB -0.438 31.245 31.700 -0.028 0.000 0.783 29 G N -0.322 108.480 108.800 0.003 0.000 2.421 29 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 29 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 29 G C 1.614 176.527 174.900 0.022 0.000 1.171 29 G CA 0.789 45.895 45.100 0.010 0.000 0.775 29 G HN 0.156 nan 8.290 nan 0.000 0.543 30 V N 1.461 121.388 119.914 0.021 0.000 2.270 30 V HA -0.039 4.082 4.120 0.001 0.000 0.245 30 V C 3.153 179.281 176.094 0.056 0.000 1.043 30 V CA 2.118 64.437 62.300 0.032 0.000 1.014 30 V CB -1.140 30.693 31.823 0.015 0.000 0.645 30 V HN 0.434 nan 8.190 nan 0.000 0.447 31 G N -1.172 107.651 108.800 0.039 0.000 2.418 31 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 31 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 31 G C 1.508 176.471 174.900 0.104 0.000 1.158 31 G CA 0.736 45.871 45.100 0.058 0.000 0.771 31 G HN 0.557 nan 8.290 nan 0.000 0.545 32 Q N -0.008 119.829 119.800 0.062 0.000 2.230 32 Q HA 0.043 4.384 4.340 0.001 0.000 0.202 32 Q C 2.787 178.819 176.000 0.053 0.000 0.963 32 Q CA 0.776 56.609 55.803 0.051 0.000 0.866 32 Q CB -0.194 28.557 28.738 0.022 0.000 0.931 32 Q HN 0.455 nan 8.270 nan 0.000 0.452 33 G N 0.152 108.989 108.800 0.061 0.000 2.402 33 G HA2 -0.303 3.658 3.960 0.001 0.000 0.216 33 G HA3 -0.303 3.658 3.960 0.001 0.000 0.216 33 G C 1.167 176.103 174.900 0.059 0.000 1.162 33 G CA 0.642 45.772 45.100 0.049 0.000 0.777 33 G HN 0.377 nan 8.290 nan 0.000 0.539 34 Y N 2.006 122.303 120.300 -0.005 0.000 2.145 34 Y HA -0.022 4.528 4.550 0.001 0.000 0.286 34 Y C 2.918 178.815 175.900 -0.004 0.000 1.145 34 Y CA 1.626 59.724 58.100 -0.004 0.000 1.148 34 Y CB -0.394 38.064 38.460 -0.004 0.000 0.981 34 Y HN 0.241 nan 8.280 nan 0.000 0.507 35 A N 0.563 123.420 122.820 0.061 0.000 1.940 35 A HA -0.151 4.169 4.320 0.001 0.000 0.219 35 A C 2.399 179.925 177.584 -0.097 0.000 1.176 35 A CA 1.939 53.962 52.037 -0.023 0.000 0.631 35 A CB -1.503 17.532 19.000 0.059 0.000 0.814 35 A HN 0.644 nan 8.150 nan 0.000 0.446 36 A N -0.547 122.234 122.820 -0.066 0.000 1.930 36 A HA 0.148 4.469 4.320 0.001 0.000 0.217 36 A C 2.388 179.912 177.584 -0.101 0.000 1.175 36 A CA 1.828 53.827 52.037 -0.063 0.000 0.627 36 A CB -1.293 17.687 19.000 -0.033 0.000 0.815 36 A HN 0.714 nan 8.150 nan 0.000 0.443 37 G N -0.276 108.433 108.800 -0.152 0.000 2.422 37 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 37 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 37 G C 1.580 176.357 174.900 -0.206 0.000 1.146 37 G CA 0.974 45.971 45.100 -0.171 0.000 0.769 37 G HN 0.401 nan 8.290 nan 0.000 0.547 38 K N 0.952 121.171 120.400 -0.301 0.000 2.155 38 K HA 0.150 4.471 4.320 0.001 0.000 0.203 38 K C 2.790 179.312 176.600 -0.131 0.000 1.052 38 K CA 1.010 57.149 56.287 -0.246 0.000 0.948 38 K CB -0.615 31.703 32.500 -0.303 0.000 0.728 38 K HN 0.266 nan 8.250 nan 0.000 0.448 39 A N 1.120 123.874 122.820 -0.108 0.000 1.930 39 A HA -0.094 4.227 4.320 0.001 0.000 0.217 39 A C 2.488 180.038 177.584 -0.056 0.000 1.175 39 A CA 1.317 53.315 52.037 -0.065 0.000 0.627 39 A CB -0.578 18.392 19.000 -0.050 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.057 119.933 119.914 -0.064 0.000 2.295 40 V HA -0.263 3.858 4.120 0.001 0.000 0.246 40 V C 2.528 178.594 176.094 -0.047 0.000 1.049 40 V CA 2.296 64.566 62.300 -0.049 0.000 1.024 40 V CB -0.639 31.154 31.823 -0.050 0.000 0.648 40 V HN 0.795 nan 8.190 nan 0.000 0.447 41 E N -0.272 119.892 120.200 -0.059 0.000 2.153 41 E HA -0.184 4.167 4.350 0.001 0.000 0.194 41 E C 2.239 178.815 176.600 -0.039 0.000 0.988 41 E CA 1.463 57.833 56.400 -0.050 0.000 0.811 41 E CB -0.008 29.654 29.700 -0.063 0.000 0.746 41 E HN 0.567 nan 8.360 nan 0.000 0.466 42 S N -0.211 115.464 115.700 -0.041 0.000 2.425 42 S HA -0.079 4.391 4.470 0.001 0.000 0.225 42 S C 2.001 176.587 174.600 -0.023 0.000 1.024 42 S CA 0.829 59.010 58.200 -0.030 0.000 0.951 42 S CB 0.342 63.523 63.200 -0.031 0.000 0.796 42 S HN 0.417 nan 8.310 nan 0.000 0.498 43 V N 0.190 120.089 119.914 -0.024 0.000 2.809 43 V HA 0.151 4.271 4.120 0.001 0.000 0.256 43 V C 2.153 178.237 176.094 -0.017 0.000 1.080 43 V CA 1.200 63.489 62.300 -0.019 0.000 1.102 43 V CB -1.245 30.567 31.823 -0.019 0.000 0.705 43 V HN 0.364 nan 8.190 nan 0.000 0.475 44 A N 0.735 123.544 122.820 -0.019 0.000 1.897 44 A HA -0.036 4.285 4.320 0.001 0.000 0.215 44 A C 2.433 180.009 177.584 -0.013 0.000 1.181 44 A CA 1.577 53.604 52.037 -0.016 0.000 0.620 44 A CB -0.464 18.525 19.000 -0.018 0.000 0.821 44 A HN 0.508 nan 8.150 nan 0.000 0.443 45 R N -0.779 119.713 120.500 -0.014 0.000 2.276 45 R HA 0.062 4.402 4.340 0.001 0.000 0.196 45 R C -0.255 176.040 176.300 -0.010 0.000 0.961 45 R CA 0.591 56.684 56.100 -0.011 0.000 1.024 45 R CB 0.233 30.525 30.300 -0.012 0.000 0.940 45 R HN 0.541 nan 8.270 nan 0.000 0.480 46 Q N -0.585 119.209 119.800 -0.011 0.000 3.557 46 Q HA 0.196 4.537 4.340 0.001 0.000 0.264 46 Q C -2.450 173.545 176.000 -0.009 0.000 0.850 46 Q CA -1.507 54.291 55.803 -0.009 0.000 0.833 46 Q CB 1.590 30.323 28.738 -0.009 0.000 1.505 46 Q HN -0.009 nan 8.270 nan 0.000 0.402 47 P HA -0.208 nan 4.420 nan 0.000 0.220 47 P C 0.613 177.908 177.300 -0.007 0.000 1.144 47 P CA 1.477 64.572 63.100 -0.008 0.000 0.800 47 P CB 0.398 32.094 31.700 -0.007 0.000 0.772 48 E N -0.211 119.986 120.200 -0.006 0.000 2.274 48 E HA 0.015 4.365 4.350 0.001 0.000 0.194 48 E C 1.651 178.248 176.600 -0.005 0.000 0.996 48 E CA 1.004 57.401 56.400 -0.005 0.000 0.840 48 E CB -0.892 28.806 29.700 -0.004 0.000 0.772 48 E HN 0.171 nan 8.360 nan 0.000 0.491 49 A N 0.994 123.810 122.820 -0.006 0.000 2.462 49 A HA 0.141 4.462 4.320 0.001 0.000 0.261 49 A C 1.638 179.218 177.584 -0.007 0.000 1.323 49 A CA -0.158 51.875 52.037 -0.006 0.000 0.913 49 A CB -0.323 18.674 19.000 -0.006 0.000 1.028 49 A HN 0.094 nan 8.150 nan 0.000 0.511 50 K N 0.222 120.618 120.400 -0.008 0.000 2.063 50 K HA -0.147 4.173 4.320 0.001 0.000 0.208 50 K C 1.952 178.548 176.600 -0.008 0.000 1.048 50 K CA 1.676 57.957 56.287 -0.009 0.000 0.928 50 K CB -0.407 32.088 32.500 -0.008 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 1.005 109.801 108.800 -0.006 0.000 2.459 51 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 51 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 51 G C 1.077 175.974 174.900 -0.005 0.000 1.183 51 G CA 1.191 46.288 45.100 -0.005 0.000 0.776 51 G HN 0.332 nan 8.290 nan 0.000 0.552 52 D N 0.347 120.745 120.400 -0.004 0.000 2.144 52 D HA -0.029 4.612 4.640 0.001 0.000 0.200 52 D C 2.548 178.846 176.300 -0.005 0.000 0.978 52 D CA 0.315 54.313 54.000 -0.003 0.000 0.833 52 D CB -0.116 40.682 40.800 -0.003 0.000 0.961 52 D HN 0.366 nan 8.370 nan 0.000 0.470 53 I N 0.449 121.015 120.570 -0.007 0.000 2.179 53 I HA -0.221 3.949 4.170 0.001 0.000 0.242 53 I C 2.320 178.430 176.117 -0.011 0.000 1.088 53 I CA 0.849 62.142 61.300 -0.011 0.000 1.357 53 I CB -0.027 37.964 38.000 -0.015 0.000 1.051 53 I HN -0.037 nan 8.210 nan 0.000 0.409 54 I N 0.086 120.650 120.570 -0.010 0.000 2.406 54 I HA -0.222 3.948 4.170 0.001 0.000 0.249 54 I C 2.722 178.836 176.117 -0.006 0.000 1.122 54 I CA 1.335 62.630 61.300 -0.009 0.000 1.431 54 I CB -0.230 37.764 38.000 -0.009 0.000 1.087 54 I HN 0.303 nan 8.210 nan 0.000 0.424 55 S N -0.246 115.451 115.700 -0.005 0.000 2.387 55 S HA -0.141 4.329 4.470 0.001 0.000 0.226 55 S C 1.952 176.552 174.600 -0.001 0.000 1.026 55 S CA 1.608 59.806 58.200 -0.003 0.000 0.972 55 S CB -0.674 62.525 63.200 -0.002 0.000 0.814 55 S HN 0.320 nan 8.310 nan 0.000 0.477 56 T N 2.154 116.708 114.554 -0.001 0.000 2.857 56 T HA 0.087 4.437 4.350 0.001 0.000 0.266 56 T C 1.712 176.413 174.700 0.003 0.000 1.048 56 T CA 1.378 63.479 62.100 0.002 0.000 1.139 56 T CB -0.367 68.502 68.868 0.002 0.000 0.874 56 T HN 0.453 nan 8.240 nan 0.000 0.455 57 M N 0.904 120.503 119.600 -0.002 0.000 2.086 57 M HA -0.097 4.384 4.480 0.001 0.000 0.261 57 M C 2.138 178.438 176.300 0.000 0.000 1.067 57 M CA 1.569 56.868 55.300 -0.002 0.000 1.116 57 M CB -0.260 32.334 32.600 -0.011 0.000 1.348 57 M HN 0.078 nan 8.290 nan 0.000 0.407 58 V N 0.869 120.782 119.914 -0.002 0.000 2.358 58 V HA -0.288 3.833 4.120 0.001 0.000 0.246 58 V C 2.423 178.517 176.094 -0.001 0.000 1.047 58 V CA 1.620 63.919 62.300 -0.002 0.000 1.035 58 V CB -0.732 31.089 31.823 -0.003 0.000 0.658 58 V HN 0.564 nan 8.190 nan 0.000 0.452 59 L N 0.321 121.545 121.223 0.001 0.000 1.994 59 L HA -0.130 4.210 4.340 0.001 0.000 0.208 59 L C 2.427 179.300 176.870 0.004 0.000 1.071 59 L CA 2.289 57.130 54.840 0.003 0.000 0.745 59 L CB -0.973 41.088 42.059 0.004 0.000 0.892 59 L HN 0.451 nan 8.230 nan 0.000 0.431 60 G N -1.364 107.441 108.800 0.008 0.000 2.408 60 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 60 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 60 G C 1.408 176.314 174.900 0.011 0.000 1.150 60 G CA 0.378 45.486 45.100 0.013 0.000 0.776 60 G HN 0.468 nan 8.290 nan 0.000 0.542 61 Q N 0.022 119.827 119.800 0.008 0.000 2.119 61 Q HA 0.063 4.404 4.340 0.001 0.000 0.201 61 Q C 3.027 179.021 176.000 -0.009 0.000 0.972 61 Q CA 1.008 56.813 55.803 0.004 0.000 0.847 61 Q CB -0.208 28.532 28.738 0.003 0.000 0.903 61 Q HN 0.472 nan 8.270 nan 0.000 0.433 62 A N 0.353 123.167 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.163 4.320 0.001 0.000 0.218 62 A C 2.305 179.872 177.584 -0.028 0.000 1.181 62 A CA 1.401 53.427 52.037 -0.019 0.000 0.627 62 A CB -0.753 18.241 19.000 -0.011 0.000 0.818 62 A HN 0.218 nan 8.150 nan 0.000 0.445 63 V N -0.236 119.667 119.914 -0.018 0.000 2.343 63 V HA -0.246 3.874 4.120 0.001 0.000 0.247 63 V C 2.950 179.021 176.094 -0.039 0.000 1.051 63 V CA 1.933 64.221 62.300 -0.021 0.000 1.036 63 V CB -1.090 30.731 31.823 -0.004 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 A N -0.360 122.442 122.820 -0.029 0.000 2.168 64 A HA -0.159 4.162 4.320 0.001 0.000 0.215 64 A C 2.111 179.657 177.584 -0.063 0.000 1.152 64 A CA 1.514 53.530 52.037 -0.035 0.000 0.716 64 A CB -0.364 18.630 19.000 -0.010 0.000 0.794 64 A HN 0.571 nan 8.150 nan 0.000 0.465 65 E N 0.624 120.780 120.200 -0.074 0.000 2.285 65 E HA -0.106 4.245 4.350 0.001 0.000 0.194 65 E C 2.048 178.541 176.600 -0.179 0.000 0.997 65 E CA 1.211 57.554 56.400 -0.094 0.000 0.845 65 E CB -0.289 29.369 29.700 -0.069 0.000 0.782 65 E HN 0.646 nan 8.360 nan 0.000 0.491 66 S N -0.594 114.959 115.700 -0.245 0.000 2.359 66 S HA -0.253 4.217 4.470 0.001 0.000 0.224 66 S C 2.186 176.222 174.600 -0.940 0.000 1.035 66 S CA 1.949 59.845 58.200 -0.507 0.000 1.018 66 S CB -1.389 61.557 63.200 -0.422 0.000 0.876 66 S HN 0.447 nan 8.310 nan 0.000 0.448 67 T N -1.484 112.709 114.554 -0.601 0.000 2.995 67 T HA 0.198 4.549 4.350 0.001 0.000 0.269 67 T C 1.960 176.549 174.700 -0.185 0.000 1.091 67 T CA 0.975 62.838 62.100 -0.395 0.000 1.128 67 T CB -1.062 67.764 68.868 -0.069 0.000 0.891 67 T HN 0.499 nan 8.240 nan 0.000 0.492 68 G N 1.999 110.698 108.800 -0.169 0.000 2.402 68 G HA2 -0.058 3.903 3.960 0.001 0.000 0.216 68 G HA3 -0.058 3.903 3.960 0.001 0.000 0.216 68 G C 1.448 176.304 174.900 -0.073 0.000 1.162 68 G CA 0.652 45.702 45.100 -0.084 0.000 0.777 68 G HN 0.455 nan 8.290 nan 0.000 0.539 69 I N 0.247 120.731 120.570 -0.144 0.000 2.315 69 I HA -0.067 4.103 4.170 0.001 0.000 0.248 69 I C 2.503 178.652 176.117 0.053 0.000 1.117 69 I CA 0.521 61.780 61.300 -0.069 0.000 1.404 69 I CB -1.245 36.696 38.000 -0.099 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.232 121.539 120.300 0.012 0.000 2.145 70 Y HA -0.141 4.409 4.550 0.001 0.000 0.286 70 Y C 3.013 178.921 175.900 0.014 0.000 1.145 70 Y CA 0.819 58.926 58.100 0.012 0.000 1.148 70 Y CB -1.460 37.006 38.460 0.010 0.000 0.981 70 Y HN 0.091 nan 8.280 nan 0.000 0.507 71 S N 0.012 115.815 115.700 0.171 0.000 2.368 71 S HA -0.155 4.315 4.470 0.001 0.000 0.225 71 S C 2.109 176.756 174.600 0.078 0.000 1.030 71 S CA 1.176 59.437 58.200 0.102 0.000 0.999 71 S CB -0.685 62.556 63.200 0.068 0.000 0.844 71 S HN 0.343 nan 8.310 nan 0.000 0.459 72 L N 1.666 122.929 121.223 0.067 0.000 2.083 72 L HA -0.028 4.313 4.340 0.001 0.000 0.209 72 L C 2.115 179.028 176.870 0.072 0.000 1.083 72 L CA 1.582 56.457 54.840 0.059 0.000 0.752 72 L CB -0.663 41.422 42.059 0.044 0.000 0.899 72 L HN 0.128 nan 8.230 nan 0.000 0.433 73 V N -0.416 119.549 119.914 0.086 0.000 2.358 73 V HA -0.242 3.878 4.120 0.001 0.000 0.246 73 V C 2.492 178.625 176.094 0.065 0.000 1.047 73 V CA 1.372 63.720 62.300 0.080 0.000 1.035 73 V CB -0.482 31.398 31.823 0.095 0.000 0.658 73 V HN 0.355 nan 8.190 nan 0.000 0.452 74 I N 0.642 121.252 120.570 0.066 0.000 2.226 74 I HA -0.186 3.985 4.170 0.001 0.000 0.245 74 I C 2.657 178.800 176.117 0.044 0.000 1.100 74 I CA 1.914 63.242 61.300 0.047 0.000 1.374 74 I CB -1.536 36.496 38.000 0.052 0.000 1.057 74 I HN 0.309 nan 8.210 nan 0.000 0.413 75 A N 0.597 123.447 122.820 0.051 0.000 1.930 75 A HA -0.113 4.208 4.320 0.001 0.000 0.217 75 A C 2.355 179.964 177.584 0.042 0.000 1.175 75 A CA 1.098 53.160 52.037 0.041 0.000 0.627 75 A CB -0.679 18.345 19.000 0.041 0.000 0.815 75 A HN 0.402 nan 8.150 nan 0.000 0.443 76 L N -0.810 120.460 121.223 0.078 0.000 2.240 76 L HA -0.036 4.304 4.340 0.001 0.000 0.211 76 L C 2.292 179.239 176.870 0.129 0.000 1.106 76 L CA 0.547 55.475 54.840 0.147 0.000 0.793 76 L CB -0.330 41.832 42.059 0.172 0.000 0.927 76 L HN 0.360 nan 8.230 nan 0.000 0.446 77 I N -0.320 120.288 120.570 0.064 0.000 2.233 77 I HA -0.283 3.887 4.170 0.001 0.000 0.243 77 I C 2.317 178.430 176.117 -0.006 0.000 1.093 77 I CA 1.247 62.563 61.300 0.026 0.000 1.380 77 I CB -0.092 37.900 38.000 -0.012 0.000 1.067 77 I HN 0.184 nan 8.210 nan 0.000 0.413 78 L N 0.075 121.293 121.223 -0.008 0.000 2.131 78 L HA -0.207 4.133 4.340 0.001 0.000 0.210 78 L C 2.342 179.187 176.870 -0.042 0.000 1.092 78 L CA 1.184 56.020 54.840 -0.007 0.000 0.759 78 L CB -0.345 41.734 42.059 0.034 0.000 0.903 78 L HN 0.293 nan 8.230 nan 0.000 0.435 79 L N -2.408 118.753 121.223 -0.104 0.000 2.202 79 L HA -0.099 4.241 4.340 0.001 0.000 0.205 79 L C 1.613 178.257 176.870 -0.377 0.000 1.083 79 L CA 1.183 55.842 54.840 -0.303 0.000 0.790 79 L CB -0.145 41.602 42.059 -0.519 0.000 0.942 79 L HN 0.251 nan 8.230 nan 0.000 0.452 80 Y N -1.442 118.859 120.300 0.003 0.000 2.432 80 Y HA 0.395 4.945 4.550 0.001 0.000 0.252 80 Y C 1.046 176.940 175.900 -0.009 0.000 1.097 80 Y CA -0.038 58.061 58.100 -0.001 0.000 1.250 80 Y CB 0.869 39.328 38.460 -0.000 0.000 1.245 80 Y HN -0.008 nan 8.280 nan 0.000 0.522 81 A N 0.471 123.355 122.820 0.106 0.000 3.045 81 A HA 0.145 4.466 4.320 0.001 0.000 0.244 81 A C -0.649 176.924 177.584 -0.020 0.000 0.917 81 A CA -0.510 51.553 52.037 0.043 0.000 1.075 81 A CB -0.365 18.656 19.000 0.035 0.000 1.202 81 A HN 0.195 nan 8.150 nan 0.000 0.486 82 N N 1.740 120.426 118.700 -0.022 0.000 2.411 82 N HA 0.063 4.804 4.740 0.001 0.000 0.265 82 N C -1.744 173.692 175.510 -0.124 0.000 1.266 82 N CA -0.385 52.624 53.050 -0.069 0.000 0.889 82 N CB 1.245 39.733 38.487 0.001 0.000 1.069 82 N HN 0.158 nan 8.380 nan 0.000 0.476 83 P HA 0.110 nan 4.420 nan 0.000 0.255 83 P C 0.567 177.699 177.300 -0.281 0.000 1.248 83 P CA 0.541 63.450 63.100 -0.319 0.000 0.807 83 P CB 0.094 31.523 31.700 -0.451 0.000 1.150 84 F N 0.070 120.025 119.950 0.009 0.000 2.317 84 F HA -0.070 4.457 4.527 0.001 0.000 0.293 84 F C 2.373 178.179 175.800 0.011 0.000 1.085 84 F CA 0.410 58.415 58.000 0.009 0.000 1.390 84 F CB -0.852 38.153 39.000 0.008 0.000 1.077 84 F HN -0.279 nan 8.300 nan 0.000 0.517 85 V N -1.346 118.672 119.914 0.173 0.000 2.469 85 V HA -0.134 3.987 4.120 0.001 0.000 0.251 85 V C 2.159 178.299 176.094 0.076 0.000 1.064 85 V CA 2.099 64.464 62.300 0.109 0.000 1.066 85 V CB -1.755 30.113 31.823 0.075 0.000 0.667 85 V HN 0.326 nan 8.190 nan 0.000 0.461 86 G N 0.022 108.857 108.800 0.057 0.000 2.511 86 G HA2 0.022 3.982 3.960 0.001 0.000 0.217 86 G HA3 0.022 3.982 3.960 0.001 0.000 0.217 86 G C 1.466 176.394 174.900 0.046 0.000 1.133 86 G CA 0.637 45.760 45.100 0.039 0.000 0.792 86 G HN 0.543 nan 8.290 nan 0.000 0.539 87 L N 0.200 121.466 121.223 0.071 0.000 2.492 87 L HA 0.268 4.608 4.340 0.001 0.000 0.223 87 L C 0.702 177.610 176.870 0.064 0.000 1.132 87 L CA -0.160 54.723 54.840 0.073 0.000 0.850 87 L CB -0.165 41.961 42.059 0.112 0.000 0.966 87 L HN 0.084 nan 8.230 nan 0.000 0.454 88 L N 1.006 122.269 121.223 0.066 0.000 2.361 88 L HA 0.324 4.664 4.340 0.001 0.000 0.278 88 L C 1.083 177.974 176.870 0.036 0.000 1.113 88 L CA 0.111 54.981 54.840 0.050 0.000 0.849 88 L CB -0.006 42.087 42.059 0.056 0.000 1.155 88 L HN 0.261 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 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925