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 1wf4_1_q DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.014 0.000 0.988 5 K CA 0.000 56.294 56.287 0.012 0.000 0.838 5 K CB 0.000 32.508 32.500 0.013 0.000 1.064 6 T N 0.180 114.742 114.554 0.014 0.000 2.830 6 T HA 0.432 4.782 4.350 -0.000 0.000 0.322 6 T C -1.497 173.203 174.700 0.000 0.000 1.501 6 T CA -0.625 61.482 62.100 0.013 0.000 1.036 6 T CB 2.702 71.588 68.868 0.030 0.000 1.379 6 T HN -0.115 nan 8.240 nan 0.000 0.493 7 V N 2.016 121.924 119.914 -0.010 0.000 2.733 7 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 7 V C -0.896 175.173 176.094 -0.041 0.000 1.084 7 V CA -0.872 61.411 62.300 -0.029 0.000 0.905 7 V CB 1.893 33.700 31.823 -0.025 0.000 1.010 7 V HN 0.803 nan 8.190 nan 0.000 0.424 8 I N 3.888 124.412 120.570 -0.076 0.000 2.291 8 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 8 I C 0.168 176.237 176.117 -0.080 0.000 1.050 8 I CA -0.266 60.977 61.300 -0.094 0.000 1.245 8 I CB 0.711 38.600 38.000 -0.185 0.000 1.405 8 I HN 0.479 nan 8.210 nan 0.000 0.478 9 K N 7.823 128.190 120.400 -0.055 0.000 2.423 9 K HA 0.347 4.667 4.320 -0.000 0.000 0.234 9 K C -2.309 174.265 176.600 -0.043 0.000 1.051 9 K CA -1.570 54.688 56.287 -0.047 0.000 1.021 9 K CB 0.725 33.205 32.500 -0.034 0.000 1.474 9 K HN 0.377 nan 8.250 nan 0.000 0.474 10 P HA 0.029 nan 4.420 nan 0.000 0.269 10 P C -0.139 177.140 177.300 -0.036 0.000 1.209 10 P CA -0.001 63.071 63.100 -0.046 0.000 0.776 10 P CB 1.103 32.767 31.700 -0.059 0.000 0.876 11 L N 1.030 122.236 121.223 -0.029 0.000 2.884 11 L HA 0.432 4.772 4.340 -0.000 0.000 0.199 11 L C 1.483 178.340 176.870 -0.022 0.000 1.828 11 L CA -0.935 53.891 54.840 -0.023 0.000 2.124 11 L CB -0.771 41.277 42.059 -0.018 0.000 2.736 11 L HN 0.419 nan 8.230 nan 0.000 0.592 12 G N 0.428 109.218 108.800 -0.017 0.000 2.317 12 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.286 12 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.286 12 G C 0.333 175.223 174.900 -0.017 0.000 0.839 12 G CA 1.063 46.154 45.100 -0.015 0.000 1.389 12 G HN 0.825 nan 8.290 nan 0.000 0.344 13 D N -0.608 119.781 120.400 -0.019 0.000 2.911 13 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 13 D C 1.015 177.297 176.300 -0.029 0.000 1.041 13 D CA 1.390 55.378 54.000 -0.021 0.000 1.013 13 D CB -0.659 40.132 40.800 -0.015 0.000 1.093 13 D HN 0.701 nan 8.370 nan 0.000 0.431 14 R N -0.085 120.395 120.500 -0.033 0.000 2.459 14 R HA 0.629 4.969 4.340 -0.000 0.000 0.281 14 R C 0.065 176.330 176.300 -0.058 0.000 1.050 14 R CA -0.558 55.515 56.100 -0.045 0.000 1.055 14 R CB 1.823 32.099 30.300 -0.040 0.000 1.045 14 R HN -0.054 nan 8.270 nan 0.000 0.495 15 V N 1.497 121.364 119.914 -0.079 0.000 3.164 15 V HA 0.540 4.660 4.120 -0.000 0.000 0.313 15 V C -0.454 175.573 176.094 -0.112 0.000 1.188 15 V CA -0.894 61.350 62.300 -0.094 0.000 1.058 15 V CB 2.427 34.187 31.823 -0.105 0.000 1.110 15 V HN 0.417 nan 8.190 nan 0.000 0.453 16 V N 1.122 120.963 119.914 -0.122 0.000 2.760 16 V HA 0.764 4.884 4.120 -0.000 0.000 0.309 16 V C -0.769 175.250 176.094 -0.125 0.000 1.077 16 V CA -0.329 61.891 62.300 -0.134 0.000 0.910 16 V CB 2.078 33.796 31.823 -0.175 0.000 1.008 16 V HN 0.846 nan 8.190 nan 0.000 0.424 17 V N 1.894 121.759 119.914 -0.082 0.000 3.182 17 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 17 V C -0.924 175.261 176.094 0.151 0.000 1.240 17 V CA -1.080 61.216 62.300 -0.008 0.000 1.063 17 V CB 2.358 34.141 31.823 -0.066 0.000 1.076 17 V HN 0.808 nan 8.190 nan 0.000 0.446 18 K N 1.412 121.920 120.400 0.179 0.000 2.626 18 K HA 0.504 4.824 4.320 -0.000 0.000 0.223 18 K C -0.174 176.522 176.600 0.159 0.000 0.992 18 K CA -0.654 55.763 56.287 0.215 0.000 1.024 18 K CB 1.089 33.739 32.500 0.251 0.000 1.225 18 K HN 0.837 nan 8.250 nan 0.000 0.498 19 R N 2.264 122.871 120.500 0.178 0.000 2.598 19 R HA -0.077 4.263 4.340 -0.000 0.000 0.266 19 R C 0.148 176.507 176.300 0.099 0.000 0.977 19 R CA 0.626 56.833 56.100 0.178 0.000 1.097 19 R CB 0.109 30.487 30.300 0.130 0.000 0.911 19 R HN 0.491 nan 8.270 nan 0.000 0.419 20 I N 2.942 123.558 120.570 0.078 0.000 2.352 20 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 20 I C 0.619 176.745 176.117 0.015 0.000 1.036 20 I CA -0.145 61.182 61.300 0.044 0.000 1.336 20 I CB 0.876 38.900 38.000 0.040 0.000 1.407 20 I HN 0.461 nan 8.210 nan 0.000 0.497 21 E N 5.983 126.190 120.200 0.011 0.000 2.465 21 E HA 0.012 4.362 4.350 -0.000 0.000 0.260 21 E C -0.054 176.542 176.600 -0.006 0.000 0.980 21 E CA -0.249 56.150 56.400 -0.001 0.000 0.927 21 E CB 0.473 30.173 29.700 -0.001 0.000 0.934 21 E HN 0.466 nan 8.360 nan 0.000 0.459 22 E N 1.780 121.972 120.200 -0.015 0.000 2.617 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.269 22 E C 0.154 176.747 176.600 -0.011 0.000 1.384 22 E CA 0.615 57.005 56.400 -0.017 0.000 1.195 22 E CB 0.341 30.028 29.700 -0.021 0.000 0.975 22 E HN 0.348 nan 8.360 nan 0.000 0.516 23 E N 0.465 120.659 120.200 -0.011 0.000 2.250 23 E HA 0.146 4.496 4.350 -0.000 0.000 0.269 23 E C -1.527 175.068 176.600 -0.007 0.000 1.018 23 E CA -1.602 54.794 56.400 -0.008 0.000 0.873 23 E CB 0.986 30.681 29.700 -0.007 0.000 1.134 23 E HN 0.387 nan 8.360 nan 0.000 0.403 24 P HA 0.047 nan 4.420 nan 0.000 0.216 24 P C 0.035 177.332 177.300 -0.005 0.000 1.154 24 P CA 0.732 63.829 63.100 -0.005 0.000 0.857 24 P CB 0.892 32.589 31.700 -0.004 0.000 0.787 25 K N -0.092 120.305 120.400 -0.004 0.000 2.386 25 K HA 0.257 4.577 4.320 -0.000 0.000 0.249 25 K C 1.309 177.906 176.600 -0.004 0.000 1.055 25 K CA 0.731 57.016 56.287 -0.003 0.000 0.930 25 K CB 0.009 32.507 32.500 -0.003 0.000 1.230 25 K HN 0.052 nan 8.250 nan 0.000 0.507 26 T N -2.811 111.741 114.554 -0.003 0.000 3.016 26 T HA 0.146 4.496 4.350 -0.000 0.000 0.271 26 T C -0.289 174.409 174.700 -0.003 0.000 0.968 26 T CA -0.519 61.578 62.100 -0.004 0.000 0.891 26 T CB 0.269 69.135 68.868 -0.003 0.000 1.149 26 T HN 0.457 nan 8.240 nan 0.000 0.524 27 K N 0.641 121.040 120.400 -0.002 0.000 3.224 27 K HA -0.100 4.220 4.320 -0.000 0.000 0.270 27 K C 0.716 177.315 176.600 -0.002 0.000 1.165 27 K CA 0.784 57.070 56.287 -0.002 0.000 0.801 27 K CB -2.107 30.392 32.500 -0.002 0.000 1.286 27 K HN 0.828 nan 8.250 nan 0.000 0.500 28 G N -2.305 106.494 108.800 -0.002 0.000 4.378 28 G HA2 0.347 4.307 3.960 -0.000 0.000 0.191 28 G HA3 0.347 4.307 3.960 -0.000 0.000 0.191 28 G C 0.754 175.653 174.900 -0.001 0.000 0.748 28 G CA 0.834 45.934 45.100 -0.001 0.000 0.826 28 G HN 1.071 nan 8.290 nan 0.000 0.464 29 G N 0.376 109.175 108.800 -0.001 0.000 3.465 29 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.196 29 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.196 29 G C 0.520 175.418 174.900 -0.002 0.000 1.170 29 G CA -0.143 44.956 45.100 -0.001 0.000 0.887 29 G HN 0.679 nan 8.290 nan 0.000 0.444 30 I N 1.782 122.351 120.570 -0.002 0.000 3.110 30 I HA 0.145 4.315 4.170 -0.000 0.000 0.305 30 I C 0.486 176.602 176.117 -0.003 0.000 1.232 30 I CA 0.597 61.896 61.300 -0.002 0.000 1.431 30 I CB 0.723 38.722 38.000 -0.002 0.000 1.320 30 I HN 0.005 nan 8.210 nan 0.000 0.583 31 V N 7.208 127.120 119.914 -0.003 0.000 2.276 31 V HA 0.243 4.363 4.120 -0.000 0.000 0.268 31 V C 0.349 176.441 176.094 -0.004 0.000 1.032 31 V CA -0.599 61.699 62.300 -0.003 0.000 0.810 31 V CB 0.341 32.162 31.823 -0.003 0.000 1.060 31 V HN 0.476 nan 8.190 nan 0.000 0.446 32 L N 5.097 126.318 121.223 -0.004 0.000 2.515 32 L HA 0.037 4.377 4.340 -0.000 0.000 0.313 32 L C -1.704 175.163 176.870 -0.005 0.000 1.316 32 L CA -0.192 54.645 54.840 -0.005 0.000 0.833 32 L CB -0.091 41.964 42.059 -0.006 0.000 1.055 32 L HN 0.421 nan 8.230 nan 0.000 0.577 33 P HA 0.207 nan 4.420 nan 0.000 0.304 33 P C -0.959 176.337 177.300 -0.007 0.000 1.406 33 P CA -0.641 62.456 63.100 -0.005 0.000 0.948 33 P CB 1.481 33.179 31.700 -0.004 0.000 0.972 34 D N 0.895 121.291 120.400 -0.007 0.000 2.417 34 D HA -0.048 4.592 4.640 -0.000 0.000 0.225 34 D C 0.262 176.557 176.300 -0.009 0.000 0.983 34 D CA 1.191 55.186 54.000 -0.009 0.000 0.949 34 D CB -0.264 40.531 40.800 -0.009 0.000 0.879 34 D HN 0.300 nan 8.370 nan 0.000 0.520 35 T N 0.331 114.881 114.554 -0.008 0.000 2.806 35 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 35 T C 0.784 175.480 174.700 -0.006 0.000 0.966 35 T CA -0.198 61.898 62.100 -0.007 0.000 1.060 35 T CB 1.672 70.537 68.868 -0.005 0.000 0.927 35 T HN 0.127 nan 8.240 nan 0.000 0.485 36 A N 2.773 125.589 122.820 -0.007 0.000 2.500 36 A HA -0.216 4.104 4.320 -0.000 0.000 0.296 36 A C 0.661 178.242 177.584 -0.006 0.000 1.469 36 A CA 1.350 53.384 52.037 -0.005 0.000 0.793 36 A CB -1.662 17.338 19.000 -0.001 0.000 1.042 36 A HN 0.829 nan 8.150 nan 0.000 0.409 37 K N 0.074 120.468 120.400 -0.010 0.000 2.130 37 K HA 0.525 4.845 4.320 -0.000 0.000 0.268 37 K C -0.224 176.366 176.600 -0.017 0.000 0.983 37 K CA -0.658 55.623 56.287 -0.011 0.000 0.893 37 K CB 1.080 33.573 32.500 -0.013 0.000 1.066 37 K HN 0.384 nan 8.250 nan 0.000 0.450 38 E N 2.764 122.956 120.200 -0.014 0.000 2.966 38 E HA -0.127 4.223 4.350 -0.000 0.000 0.254 38 E C -0.528 176.046 176.600 -0.042 0.000 0.923 38 E CA 0.758 57.146 56.400 -0.020 0.000 0.960 38 E CB 0.291 29.983 29.700 -0.012 0.000 0.901 38 E HN 0.356 nan 8.360 nan 0.000 0.525 39 K N 4.420 124.782 120.400 -0.065 0.000 2.230 39 K HA 0.086 4.406 4.320 -0.000 0.000 0.253 39 K C -2.022 174.514 176.600 -0.106 0.000 1.008 39 K CA -1.349 54.886 56.287 -0.087 0.000 0.910 39 K CB -0.073 32.353 32.500 -0.122 0.000 0.994 39 K HN 0.365 nan 8.250 nan 0.000 0.495 40 P HA -0.066 nan 4.420 nan 0.000 0.264 40 P C -0.445 176.714 177.300 -0.235 0.000 1.229 40 P CA 0.557 63.587 63.100 -0.117 0.000 0.780 40 P CB 0.986 32.653 31.700 -0.055 0.000 0.808 41 Q N 4.153 123.769 119.800 -0.307 0.000 2.089 41 Q HA -0.064 4.276 4.340 -0.000 0.000 0.195 41 Q C 1.048 176.418 176.000 -1.051 0.000 0.963 41 Q CA 0.777 56.248 55.803 -0.552 0.000 0.834 41 Q CB 0.214 28.763 28.738 -0.314 0.000 0.906 41 Q HN 0.471 nan 8.270 nan 0.000 0.452 42 K N -1.442 118.650 120.400 -0.513 0.000 2.646 42 K HA 0.674 4.994 4.320 -0.000 0.000 0.270 42 K C 0.173 176.838 176.600 0.109 0.000 1.026 42 K CA -0.270 55.871 56.287 -0.243 0.000 1.043 42 K CB 1.078 33.551 32.500 -0.045 0.000 1.383 42 K HN 0.141 nan 8.250 nan 0.000 0.513 43 G N -0.731 108.237 108.800 0.281 0.000 2.392 43 G HA2 0.220 4.180 3.960 -0.000 0.000 0.260 43 G HA3 0.220 4.180 3.960 -0.000 0.000 0.260 43 G C -1.875 173.127 174.900 0.170 0.000 1.226 43 G CA -0.693 44.559 45.100 0.254 0.000 0.913 43 G HN 0.637 nan 8.290 nan 0.000 0.483 44 K N -0.387 120.089 120.400 0.127 0.000 2.469 44 K HA 0.687 5.007 4.320 -0.000 0.000 0.254 44 K C -0.603 176.019 176.600 0.036 0.000 0.939 44 K CA -0.668 55.662 56.287 0.073 0.000 0.812 44 K CB 2.526 35.063 32.500 0.062 0.000 1.301 44 K HN 0.428 nan 8.250 nan 0.000 0.433 45 V N 4.518 124.435 119.914 0.006 0.000 3.083 45 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 45 V C 0.971 177.039 176.094 -0.043 0.000 1.077 45 V CA -0.091 62.190 62.300 -0.032 0.000 1.073 45 V CB 1.272 33.072 31.823 -0.037 0.000 1.081 45 V HN 0.802 nan 8.190 nan 0.000 0.474 46 I N 0.535 121.056 120.570 -0.082 0.000 3.664 46 I HA 0.461 4.631 4.170 -0.000 0.000 0.251 46 I C 0.684 176.736 176.117 -0.109 0.000 1.134 46 I CA 0.354 61.585 61.300 -0.114 0.000 1.520 46 I CB 0.329 38.197 38.000 -0.220 0.000 1.638 46 I HN 0.610 nan 8.210 nan 0.000 0.431 47 A N 1.462 124.208 122.820 -0.124 0.000 2.335 47 A HA 0.701 5.021 4.320 -0.000 0.000 0.304 47 A C -0.758 176.777 177.584 -0.081 0.000 1.118 47 A CA -0.346 51.632 52.037 -0.098 0.000 0.757 47 A CB 1.050 19.983 19.000 -0.112 0.000 1.188 47 A HN -0.004 nan 8.150 nan 0.000 0.460 48 V N 1.565 121.442 119.914 -0.062 0.000 2.837 48 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 48 V C 1.037 177.104 176.094 -0.046 0.000 1.059 48 V CA 0.090 62.358 62.300 -0.053 0.000 1.004 48 V CB 1.664 33.462 31.823 -0.041 0.000 1.045 48 V HN 1.114 nan 8.190 nan 0.000 0.465 49 G N 0.264 109.039 108.800 -0.041 0.000 2.735 49 G HA2 0.579 4.539 3.960 -0.000 0.000 0.301 49 G HA3 0.579 4.539 3.960 -0.000 0.000 0.301 49 G C -0.177 174.707 174.900 -0.026 0.000 1.279 49 G CA -0.322 44.758 45.100 -0.034 0.000 1.019 49 G HN 0.809 nan 8.290 nan 0.000 0.497 50 T N -0.477 114.064 114.554 -0.022 0.000 2.750 50 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 50 T C 1.254 175.944 174.700 -0.016 0.000 0.911 50 T CA 0.119 62.209 62.100 -0.018 0.000 1.130 50 T CB 0.282 69.141 68.868 -0.015 0.000 0.873 50 T HN 1.045 nan 8.240 nan 0.000 0.536 51 G N 3.475 112.266 108.800 -0.015 0.000 3.273 51 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.516 51 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.516 51 G C 0.281 175.174 174.900 -0.011 0.000 1.281 51 G CA -0.706 44.386 45.100 -0.014 0.000 1.201 51 G HN 1.180 nan 8.290 nan 0.000 0.743 52 R N -1.240 119.255 120.500 -0.010 0.000 2.267 52 R HA 0.347 4.687 4.340 -0.000 0.000 0.319 52 R C -0.587 175.709 176.300 -0.006 0.000 1.067 52 R CA -0.835 55.261 56.100 -0.008 0.000 0.936 52 R CB 0.984 31.281 30.300 -0.006 0.000 1.006 52 R HN 0.111 nan 8.270 nan 0.000 0.452 53 V N 6.248 126.158 119.914 -0.006 0.000 2.356 53 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 53 V C 1.020 177.112 176.094 -0.004 0.000 1.120 53 V CA -0.008 62.288 62.300 -0.005 0.000 1.181 53 V CB -0.836 30.984 31.823 -0.005 0.000 1.244 53 V HN 0.628 nan 8.190 nan 0.000 0.487 54 L N 4.527 125.748 121.223 -0.003 0.000 2.424 54 L HA 0.039 4.379 4.340 -0.000 0.000 0.274 54 L C 1.826 178.695 176.870 -0.002 0.000 1.284 54 L CA 0.879 55.717 54.840 -0.003 0.000 0.819 54 L CB 0.140 42.198 42.059 -0.002 0.000 1.081 54 L HN 0.542 nan 8.230 nan 0.000 0.577 55 E N 0.412 120.611 120.200 -0.002 0.000 2.046 55 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 55 E C 1.725 178.324 176.600 -0.001 0.000 0.982 55 E CA 1.718 58.117 56.400 -0.001 0.000 0.800 55 E CB -0.324 29.376 29.700 -0.001 0.000 0.756 55 E HN 0.719 nan 8.360 nan 0.000 0.449 56 N N -0.224 118.476 118.700 -0.001 0.000 2.018 56 N HA -0.164 4.576 4.740 -0.000 0.000 0.196 56 N C 1.478 176.987 175.510 -0.002 0.000 1.043 56 N CA 1.297 54.346 53.050 -0.001 0.000 0.856 56 N CB 0.004 38.491 38.487 -0.001 0.000 1.042 56 N HN 0.308 nan 8.380 nan 0.000 0.423 57 G N -0.390 108.409 108.800 -0.002 0.000 3.859 57 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 57 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 57 G C -0.073 174.825 174.900 -0.003 0.000 0.892 57 G CA -0.457 44.642 45.100 -0.002 0.000 0.858 57 G HN 0.270 nan 8.290 nan 0.000 0.625 58 Q N 0.428 120.226 119.800 -0.003 0.000 2.793 58 Q HA 0.429 4.769 4.340 -0.000 0.000 0.220 58 Q C 0.236 176.234 176.000 -0.004 0.000 1.123 58 Q CA 0.215 56.016 55.803 -0.003 0.000 1.073 58 Q CB 0.328 29.065 28.738 -0.003 0.000 1.315 58 Q HN 0.432 nan 8.270 nan 0.000 0.619 59 R N 0.148 120.645 120.500 -0.004 0.000 2.542 59 R HA 0.386 4.726 4.340 -0.000 0.000 0.284 59 R C -2.228 174.068 176.300 -0.006 0.000 1.167 59 R CA -0.537 55.560 56.100 -0.006 0.000 1.000 59 R CB 1.233 31.529 30.300 -0.006 0.000 1.229 59 R HN 0.389 nan 8.270 nan 0.000 0.416 60 V N 5.368 125.279 119.914 -0.006 0.000 2.370 60 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 60 V C -2.091 173.999 176.094 -0.008 0.000 1.029 60 V CA -2.083 60.214 62.300 -0.006 0.000 0.870 60 V CB 1.384 33.205 31.823 -0.005 0.000 0.984 60 V HN 0.744 nan 8.190 nan 0.000 0.451 61 P HA 0.240 nan 4.420 nan 0.000 0.275 61 P C -0.294 176.999 177.300 -0.012 0.000 1.228 61 P CA -0.428 62.665 63.100 -0.011 0.000 0.786 61 P CB 0.484 32.178 31.700 -0.010 0.000 0.927 62 L N 2.976 124.189 121.223 -0.016 0.000 2.654 62 L HA -0.038 4.302 4.340 -0.000 0.000 0.271 62 L C 1.535 178.397 176.870 -0.014 0.000 1.169 62 L CA 0.376 55.206 54.840 -0.017 0.000 0.947 62 L CB -0.505 41.538 42.059 -0.026 0.000 1.232 62 L HN 0.506 nan 8.230 nan 0.000 0.486 63 E N 1.722 121.916 120.200 -0.009 0.000 2.474 63 E HA -0.174 4.176 4.350 -0.000 0.000 0.207 63 E C -0.076 176.521 176.600 -0.004 0.000 1.087 63 E CA 0.597 56.995 56.400 -0.004 0.000 0.894 63 E CB -0.128 29.572 29.700 -0.000 0.000 0.827 63 E HN 0.444 nan 8.360 nan 0.000 0.575 64 V N 1.407 121.316 119.914 -0.009 0.000 2.604 64 V HA 0.160 4.280 4.120 -0.000 0.000 0.305 64 V C 0.062 176.148 176.094 -0.013 0.000 1.043 64 V CA -1.095 61.200 62.300 -0.008 0.000 0.888 64 V CB 2.006 33.824 31.823 -0.009 0.000 0.995 64 V HN 0.055 nan 8.190 nan 0.000 0.429 65 K N 2.118 122.512 120.400 -0.010 0.000 2.107 65 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 65 K C 0.002 176.592 176.600 -0.016 0.000 1.012 65 K CA -0.668 55.612 56.287 -0.012 0.000 0.920 65 K CB 1.510 34.006 32.500 -0.008 0.000 1.033 65 K HN 0.721 nan 8.250 nan 0.000 0.478 66 E N 0.319 120.506 120.200 -0.020 0.000 2.384 66 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 66 E C 0.037 176.627 176.600 -0.017 0.000 1.012 66 E CA 0.478 56.863 56.400 -0.025 0.000 0.901 66 E CB 0.019 29.702 29.700 -0.029 0.000 0.967 66 E HN 0.811 nan 8.360 nan 0.000 0.435 67 G N 3.978 112.769 108.800 -0.016 0.000 2.368 67 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.290 67 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.290 67 G C -0.898 174.005 174.900 0.005 0.000 1.098 67 G CA 0.255 45.352 45.100 -0.004 0.000 1.073 67 G HN 0.634 nan 8.290 nan 0.000 0.511 68 D N -0.912 119.493 120.400 0.009 0.000 2.533 68 D HA 0.647 5.287 4.640 -0.000 0.000 0.247 68 D C 0.406 176.728 176.300 0.035 0.000 1.056 68 D CA -0.603 53.408 54.000 0.018 0.000 1.054 68 D CB 1.144 41.952 40.800 0.014 0.000 1.400 68 D HN 0.146 nan 8.370 nan 0.000 0.533 69 I N 1.993 122.589 120.570 0.044 0.000 2.337 69 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 69 I C -0.085 176.083 176.117 0.085 0.000 1.041 69 I CA -0.478 60.861 61.300 0.066 0.000 1.199 69 I CB 0.644 38.675 38.000 0.052 0.000 1.370 69 I HN 0.037 nan 8.210 nan 0.000 0.470 70 V N 7.364 127.356 119.914 0.130 0.000 3.743 70 V HA 0.465 4.585 4.120 -0.000 0.000 0.274 70 V C 0.119 176.368 176.094 0.259 0.000 1.001 70 V CA -0.536 61.866 62.300 0.171 0.000 0.890 70 V CB 1.982 33.887 31.823 0.135 0.000 1.225 70 V HN 0.396 nan 8.190 nan 0.000 0.411 71 V N 0.790 120.925 119.914 0.369 0.000 2.852 71 V HA 0.575 4.695 4.120 -0.000 0.000 0.300 71 V C -1.474 174.917 176.094 0.495 0.000 1.205 71 V CA -0.490 61.987 62.300 0.296 0.000 0.940 71 V CB 1.691 33.586 31.823 0.120 0.000 1.047 71 V HN 0.808 nan 8.190 nan 0.000 0.429 72 F N 1.365 121.336 119.950 0.035 0.000 2.654 72 F HA 0.728 5.255 4.527 0.000 0.000 0.314 72 F C 0.721 176.565 175.800 0.074 0.000 1.116 72 F CA -0.529 57.499 58.000 0.047 0.000 1.017 72 F CB 1.304 40.327 39.000 0.039 0.000 1.285 72 F HN 0.533 nan 8.300 nan 0.000 0.448 73 A N 2.887 125.798 122.820 0.153 0.000 2.159 73 A HA -0.195 4.125 4.320 -0.000 0.000 0.222 73 A C 1.693 179.414 177.584 0.229 0.000 1.163 73 A CA 2.231 54.378 52.037 0.183 0.000 0.664 73 A CB -0.988 18.150 19.000 0.229 0.000 0.803 73 A HN 1.269 nan 8.150 nan 0.000 0.470 74 K N -4.166 116.298 120.400 0.106 0.000 3.446 74 K HA -0.259 4.061 4.320 -0.000 0.000 0.312 74 K C -0.391 176.138 176.600 -0.118 0.000 1.329 74 K CA 1.878 58.146 56.287 -0.032 0.000 0.935 74 K CB -2.507 29.821 32.500 -0.288 0.000 1.281 74 K HN 0.473 nan 8.250 nan 0.000 0.457 75 Y N -0.350 120.000 120.300 0.084 0.000 2.681 75 Y HA 0.405 4.955 4.550 -0.000 0.000 0.267 75 Y C 1.811 177.751 175.900 0.068 0.000 1.166 75 Y CA 0.207 58.343 58.100 0.061 0.000 1.209 75 Y CB 1.707 40.188 38.460 0.036 0.000 1.161 75 Y HN 0.386 nan 8.280 nan 0.000 0.534 76 G N -1.353 107.559 108.800 0.187 0.000 2.351 76 G HA2 0.089 4.049 3.960 -0.000 0.000 0.169 76 G HA3 0.089 4.049 3.960 -0.000 0.000 0.169 76 G C 0.694 175.646 174.900 0.087 0.000 1.484 76 G CA 0.042 45.220 45.100 0.131 0.000 0.715 76 G HN 0.321 nan 8.290 nan 0.000 1.084 77 G N 1.855 110.710 108.800 0.092 0.000 2.367 77 G HA2 0.399 4.359 3.960 -0.000 0.000 0.282 77 G HA3 0.399 4.359 3.960 -0.000 0.000 0.282 77 G C 0.512 175.431 174.900 0.032 0.000 1.140 77 G CA 0.463 45.583 45.100 0.032 0.000 1.088 77 G HN 0.122 nan 8.290 nan 0.000 0.431 78 T N 1.606 116.174 114.554 0.022 0.000 2.779 78 T HA 0.174 4.524 4.350 -0.000 0.000 0.348 78 T C 0.519 175.235 174.700 0.026 0.000 1.090 78 T CA 0.949 63.063 62.100 0.023 0.000 1.111 78 T CB 0.261 69.139 68.868 0.016 0.000 1.026 78 T HN 0.831 nan 8.240 nan 0.000 0.547 79 E N 0.250 120.468 120.200 0.031 0.000 2.407 79 E HA 0.752 5.102 4.350 -0.000 0.000 0.279 79 E C -1.127 175.497 176.600 0.040 0.000 1.012 79 E CA -0.916 55.510 56.400 0.043 0.000 0.800 79 E CB 1.881 31.608 29.700 0.045 0.000 1.276 79 E HN 0.575 nan 8.360 nan 0.000 0.452 80 I N -0.300 120.305 120.570 0.058 0.000 3.244 80 I HA 0.373 4.543 4.170 -0.000 0.000 0.314 80 I C -2.032 174.117 176.117 0.053 0.000 1.342 80 I CA -0.585 60.742 61.300 0.045 0.000 0.925 80 I CB 2.305 40.334 38.000 0.047 0.000 1.321 80 I HN 0.852 nan 8.210 nan 0.000 0.500 81 E N 3.058 123.272 120.200 0.023 0.000 2.343 81 E HA 0.711 5.061 4.350 -0.000 0.000 0.270 81 E C -1.892 174.729 176.600 0.035 0.000 0.895 81 E CA -0.635 55.754 56.400 -0.019 0.000 0.767 81 E CB 2.491 32.137 29.700 -0.090 0.000 1.248 81 E HN 0.521 nan 8.360 nan 0.000 0.440 82 I N 2.606 123.210 120.570 0.058 0.000 2.649 82 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 82 I C -0.962 175.197 176.117 0.070 0.000 1.222 82 I CA -0.597 60.751 61.300 0.079 0.000 1.046 82 I CB 2.057 40.130 38.000 0.122 0.000 1.272 82 I HN 0.697 nan 8.210 nan 0.000 0.425 83 D N 4.478 124.899 120.400 0.034 0.000 2.907 83 D HA -0.143 4.497 4.640 -0.000 0.000 0.226 83 D C 0.695 176.990 176.300 -0.009 0.000 1.141 83 D CA 1.682 55.697 54.000 0.024 0.000 0.779 83 D CB -0.717 40.114 40.800 0.053 0.000 1.095 83 D HN 1.222 nan 8.370 nan 0.000 0.430 84 G N 0.490 109.267 108.800 -0.037 0.000 2.422 84 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.290 84 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.290 84 G C -0.363 174.455 174.900 -0.138 0.000 1.059 84 G CA 0.598 45.655 45.100 -0.070 0.000 1.242 84 G HN 0.286 nan 8.290 nan 0.000 0.520 85 E N -0.046 120.003 120.200 -0.252 0.000 2.354 85 E HA 0.189 4.539 4.350 -0.000 0.000 0.283 85 E C -0.352 175.856 176.600 -0.652 0.000 0.938 85 E CA -0.679 55.420 56.400 -0.502 0.000 0.777 85 E CB 1.181 30.417 29.700 -0.773 0.000 1.222 85 E HN 0.553 nan 8.360 nan 0.000 0.423 86 E N 2.500 122.409 120.200 -0.485 0.000 2.003 86 E HA 0.233 4.583 4.350 -0.000 0.000 0.279 86 E C -0.650 175.792 176.600 -0.264 0.000 1.132 86 E CA 0.120 56.345 56.400 -0.291 0.000 0.888 86 E CB 0.424 30.044 29.700 -0.133 0.000 1.056 86 E HN 0.308 nan 8.360 nan 0.000 0.399 87 Y N 0.890 121.192 120.300 0.004 0.000 2.468 87 Y HA 0.432 4.982 4.550 -0.000 0.000 0.342 87 Y C 0.013 175.908 175.900 -0.008 0.000 1.021 87 Y CA -1.424 56.674 58.100 -0.003 0.000 1.079 87 Y CB 1.699 40.153 38.460 -0.010 0.000 1.226 87 Y HN 0.144 nan 8.280 nan 0.000 0.460 88 V N 4.545 124.554 119.914 0.159 0.000 2.378 88 V HA 0.283 4.403 4.120 -0.000 0.000 0.288 88 V C -0.076 176.000 176.094 -0.030 0.000 1.016 88 V CA -0.691 61.637 62.300 0.046 0.000 0.840 88 V CB 1.328 33.160 31.823 0.016 0.000 0.994 88 V HN 0.672 nan 8.190 nan 0.000 0.431 89 I N 6.807 127.366 120.570 -0.018 0.000 2.191 89 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 89 I C 0.030 176.111 176.117 -0.060 0.000 1.141 89 I CA 0.102 61.377 61.300 -0.042 0.000 1.430 89 I CB -0.060 37.931 38.000 -0.015 0.000 1.497 89 I HN 0.543 nan 8.210 nan 0.000 0.636 90 L N 1.002 122.155 121.223 -0.116 0.000 2.322 90 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 90 L C 0.350 177.159 176.870 -0.102 0.000 1.036 90 L CA -0.531 54.239 54.840 -0.116 0.000 0.807 90 L CB 1.400 43.333 42.059 -0.210 0.000 1.226 90 L HN 0.095 nan 8.230 nan 0.000 0.433 91 S N 0.913 116.579 115.700 -0.056 0.000 2.632 91 S HA -0.004 4.466 4.470 -0.000 0.000 0.254 91 S C 0.968 175.542 174.600 -0.043 0.000 1.291 91 S CA -0.057 58.119 58.200 -0.041 0.000 0.974 91 S CB 0.912 64.102 63.200 -0.017 0.000 1.016 91 S HN 0.906 nan 8.310 nan 0.000 0.579 92 E N -0.038 120.146 120.200 -0.027 0.000 2.122 92 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 92 E C 1.878 178.478 176.600 -0.000 0.000 0.977 92 E CA 0.362 56.751 56.400 -0.018 0.000 0.820 92 E CB -0.014 29.678 29.700 -0.014 0.000 0.770 92 E HN 0.387 nan 8.360 nan 0.000 0.462 93 R N 1.209 121.711 120.500 0.004 0.000 2.154 93 R HA -0.149 4.191 4.340 -0.000 0.000 0.248 93 R C 1.415 177.734 176.300 0.031 0.000 1.155 93 R CA 1.794 57.903 56.100 0.016 0.000 0.979 93 R CB -0.248 30.061 30.300 0.015 0.000 0.869 93 R HN 0.273 nan 8.270 nan 0.000 0.452 94 D N -0.049 120.371 120.400 0.034 0.000 2.349 94 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 94 D C 0.045 176.400 176.300 0.092 0.000 1.016 94 D CA 0.273 54.315 54.000 0.071 0.000 0.870 94 D CB 0.155 41.002 40.800 0.079 0.000 0.917 94 D HN 0.180 nan 8.370 nan 0.000 0.524 95 L N 1.398 122.649 121.223 0.047 0.000 2.361 95 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 95 L C 1.422 178.334 176.870 0.071 0.000 1.113 95 L CA -0.204 54.668 54.840 0.055 0.000 0.849 95 L CB 1.095 43.157 42.059 0.006 0.000 1.155 95 L HN -0.198 nan 8.230 nan 0.000 0.452 96 L N 3.309 124.594 121.223 0.103 0.000 2.500 96 L HA 0.538 4.878 4.340 -0.000 0.000 0.219 96 L C 0.728 177.636 176.870 0.063 0.000 1.057 96 L CA 0.190 55.077 54.840 0.079 0.000 0.854 96 L CB -0.004 42.108 42.059 0.088 0.000 1.078 96 L HN 0.734 nan 8.230 nan 0.000 0.480 97 A N -0.806 122.058 122.820 0.074 0.000 2.438 97 A HA 0.717 5.037 4.320 -0.000 0.000 0.301 97 A C -1.672 175.949 177.584 0.061 0.000 1.101 97 A CA -0.438 51.633 52.037 0.055 0.000 0.621 97 A CB 1.131 20.157 19.000 0.045 0.000 1.350 97 A HN -0.236 nan 8.150 nan 0.000 0.496 98 V N -0.370 119.572 119.914 0.046 0.000 3.007 98 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 98 V C -1.034 175.082 176.094 0.036 0.000 1.120 98 V CA -0.437 61.889 62.300 0.044 0.000 0.980 98 V CB 1.892 33.734 31.823 0.032 0.000 1.033 98 V HN 0.791 nan 8.190 nan 0.000 0.429 99 L N 2.724 123.968 121.223 0.035 0.000 2.381 99 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 99 L C -0.420 176.464 176.870 0.023 0.000 0.997 99 L CA -0.208 54.648 54.840 0.027 0.000 0.818 99 L CB 2.204 44.280 42.059 0.028 0.000 1.310 99 L HN 0.682 nan 8.230 nan 0.000 0.416 100 Q N 0.000 119.811 119.800 0.018 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 100 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481