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 1we3_1_O 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 0.000 176.601 176.600 0.001 0.000 0.988 5 K CA 0.000 56.291 56.287 0.007 0.000 0.838 5 K CB 0.000 32.502 32.500 0.004 0.000 1.064 6 T N -2.020 112.532 114.554 -0.003 0.000 2.665 6 T HA 0.709 5.059 4.350 -0.000 0.000 0.303 6 T C -1.258 173.425 174.700 -0.028 0.000 1.334 6 T CA -0.777 61.315 62.100 -0.013 0.000 1.011 6 T CB 1.671 70.533 68.868 -0.011 0.000 1.573 6 T HN 0.547 nan 8.240 nan 0.000 0.492 7 V N 0.865 120.755 119.914 -0.041 0.000 2.697 7 V HA 0.442 4.562 4.120 -0.000 0.000 0.300 7 V C -1.048 175.002 176.094 -0.074 0.000 1.115 7 V CA -0.860 61.404 62.300 -0.060 0.000 0.912 7 V CB 1.407 33.202 31.823 -0.047 0.000 1.024 7 V HN 0.924 nan 8.190 nan 0.000 0.431 8 I N 4.019 124.521 120.570 -0.113 0.000 2.496 8 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 8 I C 0.695 176.757 176.117 -0.092 0.000 1.080 8 I CA 0.330 61.560 61.300 -0.117 0.000 1.404 8 I CB 0.457 38.344 38.000 -0.188 0.000 1.403 8 I HN 0.499 nan 8.210 nan 0.000 0.539 9 K N 7.715 128.074 120.400 -0.069 0.000 2.499 9 K HA 0.341 4.661 4.320 -0.000 0.000 0.215 9 K C -2.220 174.349 176.600 -0.052 0.000 1.041 9 K CA -1.512 54.742 56.287 -0.055 0.000 1.031 9 K CB 0.596 33.071 32.500 -0.041 0.000 1.479 9 K HN 0.419 nan 8.250 nan 0.000 0.518 10 P HA 0.046 nan 4.420 nan 0.000 0.272 10 P C -0.220 177.056 177.300 -0.040 0.000 1.248 10 P CA -0.069 63.000 63.100 -0.053 0.000 0.799 10 P CB 1.037 32.700 31.700 -0.061 0.000 0.997 11 L N -1.499 119.703 121.223 -0.034 0.000 2.307 11 L HA 0.518 4.858 4.340 -0.000 0.000 0.252 11 L C 1.713 178.568 176.870 -0.025 0.000 1.191 11 L CA -0.627 54.197 54.840 -0.027 0.000 1.206 11 L CB -0.076 41.970 42.059 -0.022 0.000 1.687 11 L HN 0.635 nan 8.230 nan 0.000 0.520 12 G N 1.162 109.950 108.800 -0.019 0.000 2.627 12 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.400 12 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.400 12 G C 0.195 175.083 174.900 -0.020 0.000 1.334 12 G CA 1.053 46.142 45.100 -0.017 0.000 0.960 12 G HN 0.926 nan 8.290 nan 0.000 0.533 13 D N 0.207 120.594 120.400 -0.021 0.000 2.427 13 D HA 0.200 4.840 4.640 -0.000 0.000 0.224 13 D C 0.949 177.229 176.300 -0.034 0.000 1.157 13 D CA -0.293 53.693 54.000 -0.024 0.000 0.828 13 D CB -0.201 40.588 40.800 -0.018 0.000 0.974 13 D HN 0.557 nan 8.370 nan 0.000 0.498 14 R N 0.293 120.770 120.500 -0.037 0.000 2.570 14 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 14 R C 0.015 176.278 176.300 -0.061 0.000 1.039 14 R CA -0.052 56.017 56.100 -0.050 0.000 1.065 14 R CB 0.923 31.195 30.300 -0.046 0.000 0.964 14 R HN -0.013 nan 8.270 nan 0.000 0.428 15 V N 1.715 121.581 119.914 -0.080 0.000 3.103 15 V HA 0.508 4.627 4.120 -0.000 0.000 0.318 15 V C -0.241 175.788 176.094 -0.108 0.000 1.114 15 V CA -1.002 61.244 62.300 -0.089 0.000 1.020 15 V CB 2.185 33.951 31.823 -0.096 0.000 1.085 15 V HN 0.386 nan 8.190 nan 0.000 0.446 16 V N 1.714 121.561 119.914 -0.111 0.000 2.385 16 V HA 0.373 4.493 4.120 -0.000 0.000 0.277 16 V C -0.309 175.731 176.094 -0.089 0.000 1.012 16 V CA -0.264 61.963 62.300 -0.121 0.000 0.832 16 V CB 1.476 33.193 31.823 -0.178 0.000 1.028 16 V HN 0.654 nan 8.190 nan 0.000 0.436 17 V N 4.061 123.928 119.914 -0.079 0.000 2.716 17 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 17 V C 0.143 176.304 176.094 0.112 0.000 1.053 17 V CA -0.857 61.423 62.300 -0.033 0.000 0.984 17 V CB 2.054 33.770 31.823 -0.179 0.000 1.021 17 V HN 0.554 nan 8.190 nan 0.000 0.467 18 K N 3.332 123.819 120.400 0.145 0.000 2.521 18 K HA 0.404 4.724 4.320 -0.000 0.000 0.248 18 K C 0.001 176.660 176.600 0.099 0.000 0.978 18 K CA -0.535 55.849 56.287 0.163 0.000 0.947 18 K CB 0.670 33.293 32.500 0.205 0.000 1.165 18 K HN 0.628 nan 8.250 nan 0.000 0.445 19 R N 2.177 122.737 120.500 0.100 0.000 2.655 19 R HA -0.006 4.334 4.340 -0.000 0.000 0.266 19 R C 0.246 176.588 176.300 0.070 0.000 0.981 19 R CA 0.738 56.912 56.100 0.123 0.000 1.098 19 R CB 0.197 30.562 30.300 0.108 0.000 0.928 19 R HN 0.463 nan 8.270 nan 0.000 0.425 20 I N 2.461 123.070 120.570 0.066 0.000 2.410 20 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 20 I C 0.255 176.383 176.117 0.018 0.000 1.009 20 I CA -0.960 60.361 61.300 0.036 0.000 1.111 20 I CB 1.630 39.652 38.000 0.037 0.000 1.262 20 I HN 0.585 nan 8.210 nan 0.000 0.443 21 E N 5.362 125.567 120.200 0.008 0.000 2.360 21 E HA 0.146 4.496 4.350 -0.000 0.000 0.269 21 E C -0.565 176.034 176.600 -0.002 0.000 1.022 21 E CA -0.332 56.069 56.400 0.000 0.000 0.887 21 E CB 0.872 30.570 29.700 -0.003 0.000 0.990 21 E HN 0.446 nan 8.360 nan 0.000 0.426 22 E N 2.122 122.318 120.200 -0.007 0.000 2.408 22 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 22 E C -0.252 176.344 176.600 -0.006 0.000 1.110 22 E CA -0.129 56.266 56.400 -0.009 0.000 0.929 22 E CB 0.331 30.023 29.700 -0.013 0.000 0.971 22 E HN 0.431 nan 8.360 nan 0.000 0.438 23 E N 2.213 122.410 120.200 -0.005 0.000 2.436 23 E HA -0.067 4.283 4.350 -0.000 0.000 0.262 23 E C -1.492 175.105 176.600 -0.004 0.000 1.063 23 E CA -0.804 55.594 56.400 -0.004 0.000 0.944 23 E CB 0.003 29.701 29.700 -0.003 0.000 0.950 23 E HN 0.376 nan 8.360 nan 0.000 0.444 24 P HA -0.163 nan 4.420 nan 0.000 0.215 24 P C -0.159 177.139 177.300 -0.004 0.000 1.157 24 P CA 1.559 64.657 63.100 -0.004 0.000 0.868 24 P CB 0.283 31.981 31.700 -0.003 0.000 0.788 25 K N -1.089 119.309 120.400 -0.004 0.000 2.632 25 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 25 K C 0.807 177.405 176.600 -0.004 0.000 1.028 25 K CA -0.382 55.903 56.287 -0.004 0.000 1.045 25 K CB 0.184 32.682 32.500 -0.003 0.000 1.400 25 K HN 0.057 nan 8.250 nan 0.000 0.522 26 T N -2.754 111.798 114.554 -0.004 0.000 2.718 26 T HA 0.191 4.541 4.350 -0.000 0.000 0.267 26 T C 0.814 175.512 174.700 -0.004 0.000 0.957 26 T CA -0.847 61.251 62.100 -0.005 0.000 1.025 26 T CB 0.725 69.590 68.868 -0.005 0.000 1.355 26 T HN 0.621 nan 8.240 nan 0.000 0.572 27 K N -0.457 119.940 120.400 -0.004 0.000 2.515 27 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 27 K C 1.526 178.125 176.600 -0.003 0.000 1.038 27 K CA 1.160 57.445 56.287 -0.003 0.000 0.967 27 K CB -0.407 32.090 32.500 -0.004 0.000 0.780 27 K HN 0.644 nan 8.250 nan 0.000 0.483 28 G N -0.329 108.470 108.800 -0.003 0.000 3.079 28 G HA2 0.332 4.292 3.960 -0.000 0.000 0.233 28 G HA3 0.332 4.292 3.960 -0.000 0.000 0.233 28 G C 0.852 175.750 174.900 -0.002 0.000 1.062 28 G CA 0.047 45.146 45.100 -0.002 0.000 0.809 28 G HN 0.469 nan 8.290 nan 0.000 0.535 29 G N 0.427 109.225 108.800 -0.002 0.000 2.232 29 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 29 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 29 G C 0.472 175.370 174.900 -0.002 0.000 0.996 29 G CA -0.092 45.007 45.100 -0.002 0.000 0.626 29 G HN 0.443 nan 8.290 nan 0.000 0.509 30 I N 2.654 123.223 120.570 -0.003 0.000 2.691 30 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 30 I C 1.056 177.172 176.117 -0.003 0.000 1.143 30 I CA -0.085 61.213 61.300 -0.003 0.000 1.364 30 I CB 0.625 38.624 38.000 -0.003 0.000 1.435 30 I HN -0.057 nan 8.210 nan 0.000 0.551 31 V N 8.416 128.329 119.914 -0.003 0.000 2.458 31 V HA -0.032 4.088 4.120 -0.000 0.000 0.287 31 V C 0.624 176.716 176.094 -0.003 0.000 1.009 31 V CA 0.209 62.507 62.300 -0.003 0.000 1.091 31 V CB 0.136 31.957 31.823 -0.002 0.000 0.960 31 V HN 0.465 nan 8.190 nan 0.000 0.476 32 L N 8.524 129.745 121.223 -0.004 0.000 2.395 32 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 32 L C -1.662 175.206 176.870 -0.004 0.000 1.133 32 L CA -1.544 53.294 54.840 -0.004 0.000 0.812 32 L CB 1.442 43.498 42.059 -0.005 0.000 1.125 32 L HN 0.485 nan 8.230 nan 0.000 0.452 33 P HA 0.107 nan 4.420 nan 0.000 0.285 33 P C -0.924 176.374 177.300 -0.003 0.000 1.259 33 P CA -0.582 62.516 63.100 -0.003 0.000 0.794 33 P CB 0.847 32.546 31.700 -0.003 0.000 0.940 34 D N 1.042 121.440 120.400 -0.003 0.000 2.403 34 D HA -0.042 4.598 4.640 -0.000 0.000 0.260 34 D C 0.601 176.900 176.300 -0.002 0.000 1.243 34 D CA 0.454 54.452 54.000 -0.003 0.000 0.918 34 D CB -0.866 39.932 40.800 -0.003 0.000 0.939 34 D HN 0.243 nan 8.370 nan 0.000 0.507 35 T N -1.317 113.236 114.554 -0.002 0.000 2.964 35 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 35 T C 1.861 176.560 174.700 -0.002 0.000 0.982 35 T CA 0.362 62.461 62.100 -0.001 0.000 0.959 35 T CB 0.424 69.291 68.868 -0.001 0.000 1.141 35 T HN 0.299 nan 8.240 nan 0.000 0.494 36 A N 2.358 125.177 122.820 -0.003 0.000 1.898 36 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 36 A C 1.217 178.798 177.584 -0.005 0.000 1.183 36 A CA 0.554 52.589 52.037 -0.003 0.000 0.622 36 A CB -0.385 18.612 19.000 -0.004 0.000 0.824 36 A HN 0.567 nan 8.150 nan 0.000 0.444 37 K N 1.947 122.344 120.400 -0.005 0.000 2.349 37 K HA 0.258 4.578 4.320 -0.000 0.000 0.288 37 K C -0.203 176.393 176.600 -0.007 0.000 1.058 37 K CA -0.480 55.802 56.287 -0.008 0.000 0.953 37 K CB 0.851 33.346 32.500 -0.008 0.000 0.997 37 K HN 0.482 nan 8.250 nan 0.000 0.477 38 E N 3.772 123.966 120.200 -0.010 0.000 2.302 38 E HA 0.175 4.525 4.350 -0.000 0.000 0.255 38 E C -0.778 175.814 176.600 -0.013 0.000 1.099 38 E CA -0.794 55.602 56.400 -0.007 0.000 0.929 38 E CB 0.658 30.356 29.700 -0.004 0.000 1.203 38 E HN 0.466 nan 8.360 nan 0.000 0.459 39 K N 1.619 122.014 120.400 -0.008 0.000 2.484 39 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 39 K C -1.879 174.692 176.600 -0.048 0.000 1.013 39 K CA -0.891 55.391 56.287 -0.010 0.000 1.029 39 K CB -0.154 32.354 32.500 0.014 0.000 0.902 39 K HN 0.425 nan 8.250 nan 0.000 0.481 40 P HA -0.063 nan 4.420 nan 0.000 0.269 40 P C -0.679 176.475 177.300 -0.244 0.000 1.209 40 P CA 0.198 63.244 63.100 -0.091 0.000 0.776 40 P CB 0.613 32.297 31.700 -0.027 0.000 0.876 41 Q N 0.610 120.196 119.800 -0.357 0.000 2.204 41 Q HA 0.153 4.493 4.340 -0.000 0.000 0.209 41 Q C 0.145 175.776 176.000 -0.615 0.000 0.861 41 Q CA 0.166 55.500 55.803 -0.783 0.000 0.971 41 Q CB 0.333 28.768 28.738 -0.505 0.000 1.095 41 Q HN 0.453 nan 8.270 nan 0.000 0.486 42 K N -0.216 120.080 120.400 -0.174 0.000 2.350 42 K HA 0.812 5.132 4.320 -0.000 0.000 0.241 42 K C -0.369 176.381 176.600 0.251 0.000 0.994 42 K CA -0.757 55.582 56.287 0.086 0.000 0.839 42 K CB 2.150 34.664 32.500 0.025 0.000 1.244 42 K HN 0.077 nan 8.250 nan 0.000 0.443 43 G N 0.817 109.746 108.800 0.214 0.000 2.340 43 G HA2 0.143 4.103 3.960 -0.000 0.000 0.298 43 G HA3 0.143 4.103 3.960 -0.000 0.000 0.298 43 G C -1.833 173.130 174.900 0.106 0.000 1.498 43 G CA -0.931 44.267 45.100 0.163 0.000 0.847 43 G HN 0.307 nan 8.290 nan 0.000 0.594 44 K N 0.155 120.601 120.400 0.077 0.000 2.130 44 K HA 0.585 4.905 4.320 -0.000 0.000 0.268 44 K C 0.190 176.810 176.600 0.035 0.000 0.983 44 K CA -0.678 55.640 56.287 0.052 0.000 0.893 44 K CB 2.273 34.802 32.500 0.048 0.000 1.066 44 K HN 0.299 nan 8.250 nan 0.000 0.450 45 V N 4.797 124.717 119.914 0.009 0.000 2.572 45 V HA -0.008 4.112 4.120 -0.000 0.000 0.291 45 V C 1.017 177.099 176.094 -0.020 0.000 1.039 45 V CA 0.168 62.457 62.300 -0.018 0.000 1.055 45 V CB 0.695 32.503 31.823 -0.026 0.000 0.969 45 V HN 0.703 nan 8.190 nan 0.000 0.482 46 I N 2.924 123.464 120.570 -0.048 0.000 4.227 46 I HA 0.436 4.606 4.170 -0.000 0.000 0.334 46 I C 0.753 176.813 176.117 -0.096 0.000 1.341 46 I CA 0.423 61.682 61.300 -0.069 0.000 1.123 46 I CB 0.164 38.099 38.000 -0.108 0.000 1.097 46 I HN 0.688 nan 8.210 nan 0.000 0.399 47 A N 1.166 123.929 122.820 -0.095 0.000 2.522 47 A HA 0.559 4.879 4.320 -0.000 0.000 0.290 47 A C -0.676 176.863 177.584 -0.074 0.000 1.047 47 A CA -0.367 51.616 52.037 -0.089 0.000 0.935 47 A CB 0.336 19.265 19.000 -0.118 0.000 1.451 47 A HN -0.150 nan 8.150 nan 0.000 0.398 48 V N 1.638 121.519 119.914 -0.056 0.000 2.834 48 V HA 0.707 4.827 4.120 -0.000 0.000 0.301 48 V C 1.257 177.324 176.094 -0.045 0.000 1.066 48 V CA 0.415 62.687 62.300 -0.048 0.000 1.052 48 V CB 1.541 33.343 31.823 -0.036 0.000 1.021 48 V HN 1.145 nan 8.190 nan 0.000 0.480 49 G N 0.550 109.325 108.800 -0.042 0.000 2.552 49 G HA2 0.373 4.333 3.960 -0.000 0.000 0.318 49 G HA3 0.373 4.333 3.960 -0.000 0.000 0.318 49 G C 0.746 175.629 174.900 -0.029 0.000 1.240 49 G CA -0.034 45.044 45.100 -0.037 0.000 1.002 49 G HN 0.632 nan 8.290 nan 0.000 0.493 50 T N -0.097 114.442 114.554 -0.025 0.000 3.093 50 T HA 0.239 4.589 4.350 -0.000 0.000 0.270 50 T C 1.224 175.914 174.700 -0.017 0.000 1.170 50 T CA 2.024 64.112 62.100 -0.020 0.000 1.072 50 T CB -1.126 67.731 68.868 -0.018 0.000 0.863 50 T HN 1.938 nan 8.240 nan 0.000 0.562 51 G N 1.569 110.358 108.800 -0.018 0.000 2.722 51 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 51 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 51 G C -0.479 174.413 174.900 -0.012 0.000 1.282 51 G CA -0.520 44.571 45.100 -0.015 0.000 0.817 51 G HN 0.773 nan 8.290 nan 0.000 0.605 52 R N 0.522 121.016 120.500 -0.010 0.000 2.316 52 R HA 0.489 4.829 4.340 -0.000 0.000 0.314 52 R C 0.071 176.367 176.300 -0.006 0.000 1.069 52 R CA -0.806 55.289 56.100 -0.008 0.000 0.959 52 R CB 1.152 31.448 30.300 -0.006 0.000 0.987 52 R HN 0.470 nan 8.270 nan 0.000 0.446 53 V N 6.144 126.054 119.914 -0.006 0.000 2.377 53 V HA -0.043 4.077 4.120 -0.000 0.000 0.254 53 V C 1.006 177.098 176.094 -0.003 0.000 1.060 53 V CA -0.088 62.209 62.300 -0.005 0.000 1.068 53 V CB -0.417 31.403 31.823 -0.005 0.000 1.113 53 V HN 0.629 nan 8.190 nan 0.000 0.484 54 L N 4.156 125.378 121.223 -0.003 0.000 2.332 54 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 54 L C 1.782 178.651 176.870 -0.001 0.000 1.199 54 L CA 0.909 55.748 54.840 -0.002 0.000 0.830 54 L CB -0.122 41.936 42.059 -0.001 0.000 1.192 54 L HN 0.678 nan 8.230 nan 0.000 0.571 55 E N -0.627 119.573 120.200 -0.000 0.000 2.274 55 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 55 E C 0.161 176.761 176.600 -0.001 0.000 0.996 55 E CA 0.633 57.032 56.400 -0.000 0.000 0.840 55 E CB 0.137 29.837 29.700 0.001 0.000 0.772 55 E HN 0.522 nan 8.360 nan 0.000 0.491 56 N N -0.208 118.491 118.700 -0.001 0.000 2.376 56 N HA 0.085 4.825 4.740 -0.000 0.000 0.249 56 N C 0.455 175.964 175.510 -0.002 0.000 1.140 56 N CA 0.678 53.727 53.050 -0.001 0.000 0.870 56 N CB 0.931 39.417 38.487 -0.001 0.000 1.124 56 N HN 0.191 nan 8.380 nan 0.000 0.505 57 G N 0.728 109.526 108.800 -0.002 0.000 2.200 57 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 57 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 57 G C -0.002 174.896 174.900 -0.003 0.000 0.993 57 G CA 0.249 45.347 45.100 -0.003 0.000 0.701 57 G HN 0.468 nan 8.290 nan 0.000 0.524 58 Q N -0.050 119.748 119.800 -0.003 0.000 2.314 58 Q HA 0.386 4.726 4.340 -0.000 0.000 0.257 58 Q C 0.416 176.414 176.000 -0.004 0.000 0.975 58 Q CA -0.340 55.461 55.803 -0.003 0.000 0.933 58 Q CB 0.822 29.558 28.738 -0.002 0.000 1.195 58 Q HN 0.359 nan 8.270 nan 0.000 0.426 59 R N 2.070 122.567 120.500 -0.005 0.000 2.308 59 R HA 0.194 4.533 4.340 -0.000 0.000 0.325 59 R C -0.623 175.673 176.300 -0.006 0.000 1.161 59 R CA -0.317 55.780 56.100 -0.006 0.000 1.022 59 R CB 0.439 30.735 30.300 -0.007 0.000 1.091 59 R HN 0.354 nan 8.270 nan 0.000 0.497 60 V N 6.460 126.371 119.914 -0.006 0.000 2.446 60 V HA 0.072 4.191 4.120 -0.000 0.000 0.276 60 V C -1.412 174.677 176.094 -0.007 0.000 1.030 60 V CA -1.232 61.065 62.300 -0.005 0.000 1.033 60 V CB 0.361 32.182 31.823 -0.004 0.000 0.993 60 V HN 0.587 nan 8.190 nan 0.000 0.477 61 P HA 0.196 nan 4.420 nan 0.000 0.275 61 P C -0.347 176.947 177.300 -0.010 0.000 1.228 61 P CA -0.450 62.644 63.100 -0.009 0.000 0.786 61 P CB 0.833 32.527 31.700 -0.009 0.000 0.927 62 L N 2.713 123.929 121.223 -0.013 0.000 2.513 62 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 62 L C 1.729 178.593 176.870 -0.010 0.000 1.187 62 L CA 0.264 55.096 54.840 -0.013 0.000 0.895 62 L CB -0.329 41.718 42.059 -0.020 0.000 1.147 62 L HN 0.404 nan 8.230 nan 0.000 0.483 63 E N 2.167 122.362 120.200 -0.007 0.000 2.533 63 E HA -0.041 4.309 4.350 -0.000 0.000 0.203 63 E C -0.355 176.242 176.600 -0.004 0.000 1.101 63 E CA 0.218 56.615 56.400 -0.004 0.000 0.894 63 E CB -0.011 29.689 29.700 -0.001 0.000 0.843 63 E HN 0.356 nan 8.360 nan 0.000 0.552 64 V N 1.948 121.857 119.914 -0.008 0.000 2.409 64 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 64 V C 0.104 176.191 176.094 -0.011 0.000 1.020 64 V CA -0.871 61.424 62.300 -0.008 0.000 0.848 64 V CB 1.789 33.605 31.823 -0.012 0.000 0.990 64 V HN 0.018 nan 8.190 nan 0.000 0.430 65 K N 2.378 122.773 120.400 -0.008 0.000 2.168 65 K HA 0.266 4.586 4.320 -0.000 0.000 0.258 65 K C 0.317 176.909 176.600 -0.012 0.000 1.010 65 K CA -0.456 55.826 56.287 -0.009 0.000 0.929 65 K CB 1.101 33.598 32.500 -0.005 0.000 0.998 65 K HN 0.700 nan 8.250 nan 0.000 0.479 66 E N 0.844 121.035 120.200 -0.015 0.000 1.775 66 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 66 E C 0.005 176.598 176.600 -0.012 0.000 1.191 66 E CA -0.065 56.324 56.400 -0.019 0.000 1.048 66 E CB -0.685 29.001 29.700 -0.023 0.000 1.081 66 E HN 0.825 nan 8.360 nan 0.000 0.434 67 G N 3.589 112.385 108.800 -0.007 0.000 2.789 67 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 67 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 67 G C -0.321 174.584 174.900 0.009 0.000 0.980 67 G CA -0.553 44.548 45.100 0.002 0.000 0.848 67 G HN 0.469 nan 8.290 nan 0.000 0.591 68 D N 0.223 120.628 120.400 0.008 0.000 2.383 68 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 68 D C 0.666 176.981 176.300 0.025 0.000 1.170 68 D CA -0.049 53.960 54.000 0.014 0.000 0.977 68 D CB 1.312 42.119 40.800 0.011 0.000 1.120 68 D HN 0.181 nan 8.370 nan 0.000 0.481 69 I N 1.359 121.947 120.570 0.030 0.000 2.291 69 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 69 I C -0.177 175.973 176.117 0.056 0.000 1.050 69 I CA -0.551 60.775 61.300 0.044 0.000 1.245 69 I CB 0.772 38.793 38.000 0.035 0.000 1.405 69 I HN -0.143 nan 8.210 nan 0.000 0.478 70 V N 6.919 126.884 119.914 0.085 0.000 2.612 70 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 70 V C 0.143 176.354 176.094 0.196 0.000 1.046 70 V CA -0.787 61.584 62.300 0.117 0.000 0.946 70 V CB 2.194 34.077 31.823 0.100 0.000 1.003 70 V HN 0.345 nan 8.190 nan 0.000 0.459 71 V N 5.177 125.186 119.914 0.158 0.000 2.357 71 V HA 0.598 4.718 4.120 -0.000 0.000 0.284 71 V C -0.521 175.671 176.094 0.163 0.000 1.018 71 V CA -0.311 62.049 62.300 0.101 0.000 0.841 71 V CB 0.849 32.684 31.823 0.020 0.000 0.991 71 V HN 0.797 nan 8.190 nan 0.000 0.437 72 F N 2.514 122.430 119.950 -0.056 0.000 2.613 72 F HA 0.898 5.424 4.527 -0.000 0.000 0.314 72 F C 0.256 175.967 175.800 -0.147 0.000 1.075 72 F CA -1.492 56.452 58.000 -0.095 0.000 0.945 72 F CB 1.715 40.658 39.000 -0.096 0.000 1.310 72 F HN 0.451 nan 8.300 nan 0.000 0.467 73 A N 3.050 125.772 122.820 -0.162 0.000 2.770 73 A HA 0.154 4.474 4.320 -0.000 0.000 0.292 73 A C 1.483 178.746 177.584 -0.535 0.000 1.604 73 A CA -0.008 51.766 52.037 -0.439 0.000 1.271 73 A CB -0.928 17.665 19.000 -0.679 0.000 1.075 73 A HN 0.948 nan 8.150 nan 0.000 0.573 74 K N 1.318 121.422 120.400 -0.495 0.000 2.248 74 K HA -0.363 3.956 4.320 -0.000 0.000 0.208 74 K C 1.326 177.923 176.600 -0.004 0.000 1.044 74 K CA 2.531 58.640 56.287 -0.297 0.000 0.933 74 K CB -1.121 31.220 32.500 -0.265 0.000 0.723 74 K HN 0.860 nan 8.250 nan 0.000 0.475 75 Y N 0.893 121.226 120.300 0.056 0.000 2.293 75 Y HA 0.185 4.735 4.550 -0.000 0.000 0.291 75 Y C 1.327 177.282 175.900 0.091 0.000 1.137 75 Y CA 0.141 58.279 58.100 0.062 0.000 1.202 75 Y CB -0.967 37.513 38.460 0.033 0.000 0.990 75 Y HN 0.074 nan 8.280 nan 0.000 0.537 76 G N -0.558 108.226 108.800 -0.026 0.000 2.522 76 G HA2 0.476 4.436 3.960 -0.000 0.000 0.304 76 G HA3 0.476 4.436 3.960 -0.000 0.000 0.304 76 G C -0.136 174.801 174.900 0.062 0.000 1.210 76 G CA -0.375 44.785 45.100 0.099 0.000 0.960 76 G HN 1.037 nan 8.290 nan 0.000 0.497 77 G N -0.909 107.920 108.800 0.047 0.000 3.153 77 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 77 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 77 G C 0.043 174.953 174.900 0.016 0.000 0.995 77 G CA -0.185 44.916 45.100 0.002 0.000 0.783 77 G HN 0.939 nan 8.290 nan 0.000 0.551 78 T N 2.341 116.900 114.554 0.009 0.000 2.855 78 T HA 0.422 4.771 4.350 -0.000 0.000 0.322 78 T C 0.600 175.309 174.700 0.016 0.000 1.088 78 T CA 0.657 62.768 62.100 0.018 0.000 1.104 78 T CB 0.675 69.550 68.868 0.012 0.000 0.996 78 T HN 0.614 nan 8.240 nan 0.000 0.549 79 E N 0.394 120.612 120.200 0.030 0.000 2.293 79 E HA 0.647 4.997 4.350 -0.000 0.000 0.270 79 E C -1.130 175.497 176.600 0.044 0.000 0.879 79 E CA -0.664 55.759 56.400 0.039 0.000 0.756 79 E CB 1.984 31.709 29.700 0.043 0.000 1.208 79 E HN 0.313 nan 8.360 nan 0.000 0.428 80 I N 0.707 121.318 120.570 0.067 0.000 3.004 80 I HA 0.219 4.389 4.170 -0.000 0.000 0.305 80 I C -0.781 175.402 176.117 0.109 0.000 1.312 80 I CA -0.627 60.717 61.300 0.072 0.000 0.992 80 I CB 2.300 40.339 38.000 0.065 0.000 1.282 80 I HN 0.457 nan 8.210 nan 0.000 0.449 81 E N 3.957 124.205 120.200 0.081 0.000 2.221 81 E HA 0.824 5.174 4.350 -0.000 0.000 0.268 81 E C -1.618 175.051 176.600 0.116 0.000 0.933 81 E CA -0.579 55.867 56.400 0.077 0.000 0.809 81 E CB 1.884 31.594 29.700 0.016 0.000 1.190 81 E HN 0.537 nan 8.360 nan 0.000 0.406 82 I N 2.457 123.120 120.570 0.156 0.000 2.627 82 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 82 I C -1.264 174.922 176.117 0.114 0.000 1.202 82 I CA -0.698 60.683 61.300 0.135 0.000 1.050 82 I CB 1.923 40.015 38.000 0.154 0.000 1.264 82 I HN 0.675 nan 8.210 nan 0.000 0.429 83 D N 4.345 124.784 120.400 0.065 0.000 2.708 83 D HA -0.143 4.497 4.640 -0.000 0.000 0.236 83 D C 0.739 177.063 176.300 0.040 0.000 1.146 83 D CA 1.934 55.962 54.000 0.048 0.000 0.662 83 D CB -0.858 39.973 40.800 0.051 0.000 1.059 83 D HN 1.216 nan 8.370 nan 0.000 0.428 84 G N -0.196 108.619 108.800 0.026 0.000 2.417 84 G HA2 0.000 3.960 3.960 -0.000 0.000 0.291 84 G HA3 0.000 3.960 3.960 -0.000 0.000 0.291 84 G C -0.320 174.568 174.900 -0.021 0.000 1.094 84 G CA 0.293 45.394 45.100 0.003 0.000 1.146 84 G HN 0.518 nan 8.290 nan 0.000 0.519 85 E N -0.419 119.750 120.200 -0.050 0.000 3.127 85 E HA 0.374 4.724 4.350 -0.000 0.000 0.338 85 E C -0.463 175.950 176.600 -0.312 0.000 1.049 85 E CA -0.145 56.139 56.400 -0.193 0.000 0.864 85 E CB 0.442 30.042 29.700 -0.166 0.000 1.247 85 E HN 0.720 nan 8.360 nan 0.000 0.452 86 E N 3.061 123.010 120.200 -0.418 0.000 2.179 86 E HA 0.694 5.044 4.350 -0.000 0.000 0.275 86 E C -0.763 175.535 176.600 -0.503 0.000 0.945 86 E CA -0.650 55.564 56.400 -0.309 0.000 0.792 86 E CB 1.607 31.230 29.700 -0.128 0.000 1.125 86 E HN 0.348 nan 8.360 nan 0.000 0.397 87 Y N 0.458 120.753 120.300 -0.008 0.000 2.698 87 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 87 Y C -0.601 175.278 175.900 -0.035 0.000 1.119 87 Y CA -1.347 56.741 58.100 -0.021 0.000 1.109 87 Y CB 1.613 40.054 38.460 -0.031 0.000 1.308 87 Y HN 0.307 nan 8.280 nan 0.000 0.499 88 V N 2.429 122.409 119.914 0.111 0.000 2.444 88 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 88 V C -0.400 175.644 176.094 -0.083 0.000 1.022 88 V CA -0.774 61.516 62.300 -0.016 0.000 0.850 88 V CB 1.426 33.185 31.823 -0.106 0.000 0.992 88 V HN 0.566 nan 8.190 nan 0.000 0.426 89 I N 6.440 126.974 120.570 -0.060 0.000 2.243 89 I HA 0.248 4.418 4.170 -0.000 0.000 0.297 89 I C -0.173 175.883 176.117 -0.101 0.000 1.161 89 I CA 0.230 61.484 61.300 -0.077 0.000 1.298 89 I CB 0.066 38.040 38.000 -0.044 0.000 1.475 89 I HN 0.436 nan 8.210 nan 0.000 0.561 90 L N 4.116 125.242 121.223 -0.161 0.000 2.387 90 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 90 L C 0.605 177.411 176.870 -0.106 0.000 1.059 90 L CA -0.394 54.347 54.840 -0.165 0.000 0.801 90 L CB 1.270 43.146 42.059 -0.305 0.000 1.223 90 L HN 0.373 nan 8.230 nan 0.000 0.456 91 S N -0.731 114.925 115.700 -0.073 0.000 2.738 91 S HA 0.116 4.585 4.470 -0.000 0.000 0.284 91 S C 0.894 175.469 174.600 -0.042 0.000 1.146 91 S CA -0.621 57.551 58.200 -0.046 0.000 0.997 91 S CB 1.551 64.738 63.200 -0.022 0.000 1.081 91 S HN 0.716 nan 8.310 nan 0.000 0.553 92 E N 0.368 120.552 120.200 -0.026 0.000 2.150 92 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 92 E C 1.861 178.457 176.600 -0.006 0.000 0.985 92 E CA 0.771 57.160 56.400 -0.018 0.000 0.814 92 E CB 0.049 29.742 29.700 -0.012 0.000 0.752 92 E HN 0.404 nan 8.360 nan 0.000 0.466 93 R N 0.649 121.149 120.500 -0.000 0.000 2.073 93 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 93 R C 1.884 178.193 176.300 0.014 0.000 1.134 93 R CA 1.605 57.712 56.100 0.012 0.000 0.952 93 R CB -0.296 30.016 30.300 0.020 0.000 0.850 93 R HN 0.244 nan 8.270 nan 0.000 0.433 94 D N 0.989 121.391 120.400 0.002 0.000 2.218 94 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 94 D C 0.607 176.935 176.300 0.046 0.000 0.976 94 D CA 0.843 54.846 54.000 0.004 0.000 0.853 94 D CB -0.114 40.671 40.800 -0.025 0.000 0.939 94 D HN 0.179 nan 8.370 nan 0.000 0.481 95 L N 1.473 122.711 121.223 0.025 0.000 2.369 95 L HA 0.122 4.461 4.340 -0.000 0.000 0.279 95 L C 1.548 178.448 176.870 0.050 0.000 1.108 95 L CA -0.315 54.556 54.840 0.050 0.000 0.852 95 L CB 0.997 43.063 42.059 0.012 0.000 1.169 95 L HN -0.153 nan 8.230 nan 0.000 0.452 96 L N 3.487 124.750 121.223 0.066 0.000 2.253 96 L HA 0.381 4.721 4.340 -0.000 0.000 0.205 96 L C 0.862 177.751 176.870 0.032 0.000 1.078 96 L CA 0.443 55.307 54.840 0.040 0.000 0.805 96 L CB 0.002 42.078 42.059 0.029 0.000 0.963 96 L HN 0.804 nan 8.230 nan 0.000 0.459 97 A N -1.103 121.741 122.820 0.040 0.000 2.483 97 A HA 0.640 4.960 4.320 -0.000 0.000 0.294 97 A C -1.717 175.888 177.584 0.036 0.000 1.077 97 A CA -0.463 51.591 52.037 0.030 0.000 0.633 97 A CB 0.996 20.008 19.000 0.020 0.000 1.318 97 A HN -0.249 nan 8.150 nan 0.000 0.455 98 V N 0.172 120.101 119.914 0.026 0.000 2.656 98 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 98 V C -1.099 175.008 176.094 0.021 0.000 1.051 98 V CA -0.524 61.792 62.300 0.027 0.000 0.893 98 V CB 1.557 33.392 31.823 0.020 0.000 0.999 98 V HN 0.694 nan 8.190 nan 0.000 0.426 99 L N 3.823 125.059 121.223 0.023 0.000 2.260 99 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 99 L C 0.106 176.985 176.870 0.014 0.000 1.057 99 L CA 0.547 55.397 54.840 0.017 0.000 0.811 99 L CB 1.079 43.149 42.059 0.018 0.000 1.184 99 L HN 0.747 nan 8.230 nan 0.000 0.429 100 Q N 0.000 119.806 119.800 0.011 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481