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 2b33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRFVETDKA PKAIGPYSQA VVVGNMMFVS GQIPIDPETG ELVQGTIEEK DATA SEQUENCE TERVLENLKA ILEAGGFSLK DVVKVTVFTT SMDYFQRVNE VYSRYFGDHR DATA SEQUENCE PARSFVAVAQ LPRNVEIEIE AIAVKEG 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N -0.374 120.053 120.400 0.045 0.000 2.537 2 K HA 0.892 5.212 4.320 0.000 0.000 0.216 2 K C 0.870 177.496 176.600 0.044 0.000 1.349 2 K CA 1.592 57.908 56.287 0.048 0.000 0.841 2 K CB 1.062 33.601 32.500 0.065 0.000 1.659 2 K HN 2.279 nan 8.250 nan 0.000 0.435 3 R N -0.242 120.289 120.500 0.051 0.000 2.692 3 R HA 0.720 5.060 4.340 0.000 0.000 0.269 3 R C -1.262 175.061 176.300 0.038 0.000 1.030 3 R CA -0.594 55.531 56.100 0.042 0.000 0.882 3 R CB 0.433 30.762 30.300 0.048 0.000 1.250 3 R HN 0.197 nan 8.270 nan 0.000 0.465 4 F N 0.006 119.971 119.950 0.025 0.000 2.470 4 F HA 0.802 5.329 4.527 0.000 0.000 0.329 4 F C 0.434 176.241 175.800 0.013 0.000 1.072 4 F CA -1.739 56.270 58.000 0.015 0.000 0.989 4 F CB 2.286 41.288 39.000 0.003 0.000 1.193 4 F HN 0.575 nan 8.300 nan 0.000 0.481 5 V N 1.074 120.992 119.914 0.006 0.000 2.370 5 V HA 0.405 4.525 4.120 0.000 0.000 0.283 5 V C -0.528 175.561 176.094 -0.008 0.000 1.023 5 V CA -0.732 61.571 62.300 0.005 0.000 0.857 5 V CB 1.308 33.133 31.823 0.004 0.000 0.985 5 V HN 0.893 nan 8.190 nan 0.000 0.443 6 E N 2.591 122.786 120.200 -0.008 0.000 2.216 6 E HA 0.575 4.926 4.350 0.000 0.000 0.260 6 E C -0.779 175.816 176.600 -0.009 0.000 0.880 6 E CA -0.446 55.942 56.400 -0.019 0.000 0.765 6 E CB 2.424 32.108 29.700 -0.025 0.000 1.174 6 E HN 0.603 nan 8.360 nan 0.000 0.417 7 T N 0.940 115.488 114.554 -0.009 0.000 2.933 7 T HA 0.101 4.452 4.350 0.000 0.000 0.305 7 T C 0.004 174.701 174.700 -0.005 0.000 1.092 7 T CA -0.723 61.376 62.100 -0.002 0.000 1.008 7 T CB 1.122 69.995 68.868 0.007 0.000 1.102 7 T HN 0.510 nan 8.240 nan 0.000 0.469 8 D N 2.466 122.864 120.400 -0.003 0.000 2.363 8 D HA 0.056 4.697 4.640 0.000 0.000 0.220 8 D C 1.537 177.837 176.300 0.001 0.000 0.994 8 D CA 0.649 54.647 54.000 -0.003 0.000 0.890 8 D CB -0.112 40.686 40.800 -0.003 0.000 0.906 8 D HN 0.628 nan 8.370 nan 0.000 0.530 9 K N 0.347 120.749 120.400 0.005 0.000 2.459 9 K HA 0.538 4.859 4.320 0.000 0.000 0.193 9 K C 1.072 177.678 176.600 0.010 0.000 1.030 9 K CA 0.671 56.964 56.287 0.008 0.000 1.026 9 K CB 0.008 32.516 32.500 0.012 0.000 0.809 9 K HN 0.485 nan 8.250 nan 0.000 0.504 10 A N 0.589 123.414 122.820 0.008 0.000 2.469 10 A HA 0.725 5.045 4.320 0.000 0.000 0.299 10 A C -3.056 174.532 177.584 0.007 0.000 1.098 10 A CA -2.042 50.001 52.037 0.011 0.000 0.737 10 A CB 1.407 20.416 19.000 0.015 0.000 1.312 10 A HN 0.073 nan 8.150 nan 0.000 0.414 11 P HA 0.322 nan 4.420 nan 0.000 0.266 11 P C 0.006 177.305 177.300 -0.001 0.000 1.195 11 P CA 0.245 63.353 63.100 0.013 0.000 0.768 11 P CB 0.221 31.938 31.700 0.029 0.000 0.838 12 K N 2.003 122.393 120.400 -0.017 0.000 2.412 12 K HA 0.418 4.738 4.320 0.000 0.000 0.281 12 K C 0.651 177.195 176.600 -0.094 0.000 1.027 12 K CA 0.093 56.348 56.287 -0.053 0.000 0.989 12 K CB -0.528 31.944 32.500 -0.046 0.000 0.935 12 K HN 0.615 nan 8.250 nan 0.000 0.475 13 A N 3.583 126.275 122.820 -0.212 0.000 2.545 13 A HA 0.408 4.729 4.320 0.000 0.000 0.297 13 A C 1.153 178.489 177.584 -0.414 0.000 1.340 13 A CA -0.391 51.324 52.037 -0.537 0.000 1.016 13 A CB -0.678 17.832 19.000 -0.818 0.000 1.122 13 A HN 0.801 nan 8.150 nan 0.000 0.537 14 I N 2.573 123.018 120.570 -0.209 0.000 2.193 14 I HA -0.088 4.082 4.170 0.000 0.000 0.240 14 I C 2.140 178.217 176.117 -0.067 0.000 1.084 14 I CA 1.211 62.461 61.300 -0.084 0.000 1.365 14 I CB -0.441 37.563 38.000 0.007 0.000 1.064 14 I HN 0.654 nan 8.210 nan 0.000 0.410 15 G N 1.241 110.058 108.800 0.028 0.000 2.514 15 G HA2 0.119 4.079 3.960 0.000 0.000 0.245 15 G HA3 0.119 4.079 3.960 0.000 0.000 0.245 15 G C -1.909 173.029 174.900 0.065 0.000 1.488 15 G CA -0.245 44.918 45.100 0.106 0.000 1.063 15 G HN 0.149 nan 8.290 nan 0.000 0.557 16 P HA 0.204 nan 4.420 nan 0.000 0.220 16 P C -1.481 175.929 177.300 0.182 0.000 1.778 16 P CA 0.109 63.269 63.100 0.101 0.000 0.912 16 P CB -0.686 31.058 31.700 0.075 0.000 1.861 17 Y N -2.955 117.336 120.300 -0.015 0.000 2.670 17 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 17 Y C -0.946 174.947 175.900 -0.010 0.000 1.185 17 Y CA -1.435 56.656 58.100 -0.015 0.000 1.053 17 Y CB 0.327 38.777 38.460 -0.016 0.000 1.298 17 Y HN -0.244 nan 8.280 nan 0.000 0.459 18 S N 0.801 116.500 115.700 -0.001 0.000 2.607 18 S HA 0.272 4.742 4.470 0.000 0.000 0.303 18 S C 0.389 175.004 174.600 0.024 0.000 1.086 18 S CA -0.865 57.286 58.200 -0.082 0.000 0.995 18 S CB 1.864 65.055 63.200 -0.015 0.000 1.084 18 S HN 0.826 nan 8.310 nan 0.000 0.507 19 Q N 0.450 120.236 119.800 -0.023 0.000 2.096 19 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 19 Q C 0.509 176.551 176.000 0.069 0.000 0.982 19 Q CA 1.249 57.081 55.803 0.048 0.000 0.850 19 Q CB 0.002 28.745 28.738 0.009 0.000 0.901 19 Q HN 0.732 nan 8.270 nan 0.000 0.422 20 A N -0.789 122.055 122.820 0.040 0.000 2.599 20 A HA 0.621 4.942 4.320 0.000 0.000 0.290 20 A C -1.612 175.994 177.584 0.036 0.000 1.101 20 A CA -0.679 51.381 52.037 0.039 0.000 0.674 20 A CB 1.725 20.717 19.000 -0.014 0.000 1.277 20 A HN -0.052 nan 8.150 nan 0.000 0.419 21 V N 0.626 120.578 119.914 0.063 0.000 2.577 21 V HA 0.517 4.637 4.120 0.000 0.000 0.303 21 V C -0.733 175.418 176.094 0.094 0.000 1.042 21 V CA -0.572 61.770 62.300 0.071 0.000 0.872 21 V CB 1.597 33.460 31.823 0.067 0.000 0.998 21 V HN 0.740 nan 8.190 nan 0.000 0.423 22 V N 5.297 125.245 119.914 0.057 0.000 2.370 22 V HA 0.548 4.668 4.120 0.000 0.000 0.283 22 V C -0.263 175.903 176.094 0.120 0.000 1.023 22 V CA -0.541 61.794 62.300 0.060 0.000 0.857 22 V CB 1.819 33.688 31.823 0.077 0.000 0.985 22 V HN 0.622 nan 8.190 nan 0.000 0.443 23 V N 6.160 126.173 119.914 0.165 0.000 2.482 23 V HA 0.818 4.938 4.120 0.000 0.000 0.295 23 V C 0.654 176.841 176.094 0.155 0.000 1.026 23 V CA 0.793 63.185 62.300 0.153 0.000 0.856 23 V CB 0.648 32.568 31.823 0.163 0.000 1.001 23 V HN 1.310 nan 8.190 nan 0.000 0.424 24 G N 6.616 115.491 108.800 0.124 0.000 2.596 24 G HA2 -0.371 3.590 3.960 0.000 0.000 0.304 24 G HA3 -0.371 3.590 3.960 0.000 0.000 0.304 24 G C 0.556 175.542 174.900 0.144 0.000 1.189 24 G CA 0.838 46.004 45.100 0.110 0.000 0.986 24 G HN 1.750 nan 8.290 nan 0.000 0.548 25 N N 0.885 119.666 118.700 0.135 0.000 2.270 25 N HA 0.251 4.992 4.740 0.000 0.000 0.198 25 N C 0.717 176.408 175.510 0.301 0.000 1.117 25 N CA 0.422 53.568 53.050 0.160 0.000 0.845 25 N CB 0.041 38.562 38.487 0.057 0.000 0.980 25 N HN 0.667 nan 8.380 nan 0.000 0.486 26 M N 0.606 120.343 119.600 0.228 0.000 2.404 26 M HA 0.395 4.875 4.480 0.000 0.000 0.338 26 M C -0.660 175.545 176.300 -0.159 0.000 1.150 26 M CA -0.507 54.820 55.300 0.044 0.000 1.016 26 M CB 2.536 35.094 32.600 -0.069 0.000 1.672 26 M HN 0.023 nan 8.290 nan 0.000 0.448 27 M N 2.623 121.895 119.600 -0.547 0.000 2.321 27 M HA 0.550 5.030 4.480 0.000 0.000 0.315 27 M C -2.051 173.920 176.300 -0.549 0.000 1.052 27 M CA -0.398 54.520 55.300 -0.636 0.000 0.936 27 M CB 1.600 33.478 32.600 -1.204 0.000 1.639 27 M HN 0.604 nan 8.290 nan 0.000 0.433 28 F N 4.614 124.466 119.950 -0.163 0.000 2.347 28 F HA 0.476 5.004 4.527 0.000 0.000 0.366 28 F C -0.395 175.363 175.800 -0.069 0.000 1.107 28 F CA -0.693 57.256 58.000 -0.085 0.000 1.058 28 F CB 1.362 40.335 39.000 -0.044 0.000 1.236 28 F HN 0.186 nan 8.300 nan 0.000 0.456 29 V N 2.458 122.406 119.914 0.058 0.000 2.509 29 V HA 0.304 4.424 4.120 0.000 0.000 0.284 29 V C 0.379 176.527 176.094 0.090 0.000 1.047 29 V CA -0.650 61.680 62.300 0.049 0.000 0.952 29 V CB 1.479 33.307 31.823 0.008 0.000 0.988 29 V HN 0.734 nan 8.190 nan 0.000 0.469 30 S N 2.605 118.367 115.700 0.103 0.000 2.585 30 S HA 0.352 4.822 4.470 0.000 0.000 0.273 30 S C 0.759 175.410 174.600 0.084 0.000 1.339 30 S CA -0.085 58.179 58.200 0.107 0.000 1.028 30 S CB 1.042 64.357 63.200 0.192 0.000 0.906 30 S HN 1.115 nan 8.310 nan 0.000 0.528 31 G N 2.332 111.167 108.800 0.058 0.000 2.299 31 G HA2 0.190 4.151 3.960 0.000 0.000 0.256 31 G HA3 0.190 4.151 3.960 0.000 0.000 0.256 31 G C -0.325 174.607 174.900 0.054 0.000 1.259 31 G CA -0.342 44.802 45.100 0.073 0.000 0.943 31 G HN 0.487 nan 8.290 nan 0.000 0.479 32 Q N 0.868 120.704 119.800 0.059 0.000 2.241 32 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 32 Q C 0.536 176.555 176.000 0.031 0.000 0.917 32 Q CA -0.393 55.436 55.803 0.044 0.000 0.919 32 Q CB 2.178 30.935 28.738 0.032 0.000 1.237 32 Q HN 0.721 nan 8.270 nan 0.000 0.434 33 I N -1.135 119.449 120.570 0.023 0.000 2.910 33 I HA 0.573 4.743 4.170 0.000 0.000 0.310 33 I C -2.223 173.897 176.117 0.005 0.000 1.043 33 I CA -2.964 58.343 61.300 0.012 0.000 1.053 33 I CB 2.232 40.237 38.000 0.007 0.000 1.242 33 I HN 0.243 nan 8.210 nan 0.000 0.452 34 P HA 0.298 nan 4.420 nan 0.000 0.241 34 P C -0.650 176.649 177.300 -0.002 0.000 1.760 34 P CA 0.529 63.624 63.100 -0.009 0.000 1.081 34 P CB -0.268 31.420 31.700 -0.019 0.000 1.975 35 I N 1.401 121.974 120.570 0.004 0.000 2.474 35 I HA 0.258 4.428 4.170 0.000 0.000 0.294 35 I C 0.525 176.646 176.117 0.007 0.000 1.005 35 I CA -0.816 60.489 61.300 0.008 0.000 1.113 35 I CB 2.268 40.278 38.000 0.015 0.000 1.289 35 I HN 0.032 nan 8.210 nan 0.000 0.436 36 D N 8.049 128.453 120.400 0.006 0.000 2.317 36 D HA 0.149 4.789 4.640 0.000 0.000 0.252 36 D C -1.836 174.469 176.300 0.007 0.000 1.174 36 D CA -1.562 52.442 54.000 0.006 0.000 0.866 36 D CB 2.023 42.826 40.800 0.006 0.000 1.127 36 D HN 0.195 nan 8.370 nan 0.000 0.467 37 P HA -0.104 nan 4.420 nan 0.000 0.219 37 P C 0.987 178.289 177.300 0.004 0.000 1.146 37 P CA 0.763 63.867 63.100 0.006 0.000 0.808 37 P CB 0.437 32.141 31.700 0.006 0.000 0.779 38 E N -1.762 118.441 120.200 0.004 0.000 2.075 38 E HA -0.051 4.299 4.350 0.000 0.000 0.190 38 E C 2.141 178.742 176.600 0.003 0.000 0.969 38 E CA 1.469 57.870 56.400 0.003 0.000 0.815 38 E CB -1.528 28.174 29.700 0.003 0.000 0.776 38 E HN 0.317 nan 8.360 nan 0.000 0.457 39 T N -1.646 112.910 114.554 0.004 0.000 3.057 39 T HA 0.217 4.567 4.350 0.000 0.000 0.254 39 T C 1.579 176.282 174.700 0.004 0.000 1.094 39 T CA 1.316 63.418 62.100 0.003 0.000 1.088 39 T CB -0.270 68.600 68.868 0.004 0.000 0.934 39 T HN 0.541 nan 8.240 nan 0.000 0.497 40 G N 1.191 109.994 108.800 0.005 0.000 2.168 40 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 40 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 40 G C -0.133 174.771 174.900 0.007 0.000 0.977 40 G CA 0.491 45.595 45.100 0.006 0.000 0.659 40 G HN 0.613 nan 8.290 nan 0.000 0.533 41 E N -0.668 119.536 120.200 0.006 0.000 2.250 41 E HA 0.585 4.935 4.350 0.000 0.000 0.269 41 E C 0.511 177.114 176.600 0.005 0.000 1.018 41 E CA -0.926 55.477 56.400 0.005 0.000 0.873 41 E CB 1.158 30.860 29.700 0.005 0.000 1.134 41 E HN 0.235 nan 8.360 nan 0.000 0.403 42 L N 2.123 123.349 121.223 0.004 0.000 2.410 42 L HA 0.106 4.446 4.340 0.000 0.000 0.273 42 L C -0.172 176.698 176.870 -0.001 0.000 1.152 42 L CA -0.509 54.332 54.840 0.002 0.000 0.855 42 L CB 0.606 42.666 42.059 0.001 0.000 1.129 42 L HN 0.247 nan 8.230 nan 0.000 0.463 43 V N 4.055 123.967 119.914 -0.003 0.000 2.529 43 V HA -0.010 4.110 4.120 0.000 0.000 0.292 43 V C 0.298 176.387 176.094 -0.008 0.000 1.028 43 V CA 0.179 62.476 62.300 -0.005 0.000 1.074 43 V CB 0.922 32.740 31.823 -0.007 0.000 0.958 43 V HN 0.751 nan 8.190 nan 0.000 0.481 44 Q N 3.149 122.946 119.800 -0.005 0.000 2.327 44 Q HA 0.621 4.961 4.340 0.000 0.000 0.270 44 Q C 0.057 176.055 176.000 -0.004 0.000 1.022 44 Q CA 0.253 56.054 55.803 -0.005 0.000 0.773 44 Q CB 1.661 30.399 28.738 0.001 0.000 1.251 44 Q HN 0.997 nan 8.270 nan 0.000 0.457 45 G N 1.174 109.969 108.800 -0.008 0.000 2.566 45 G HA2 0.045 4.006 3.960 0.000 0.000 0.138 45 G HA3 0.045 4.006 3.960 0.000 0.000 0.138 45 G C -0.639 174.254 174.900 -0.013 0.000 1.133 45 G CA -0.050 45.048 45.100 -0.005 0.000 1.037 45 G HN 0.601 nan 8.290 nan 0.000 0.491 46 T N -0.973 113.575 114.554 -0.010 0.000 2.828 46 T HA 0.462 4.813 4.350 0.000 0.000 0.290 46 T C 1.416 176.086 174.700 -0.051 0.000 1.019 46 T CA 0.325 62.416 62.100 -0.015 0.000 1.031 46 T CB 1.477 70.348 68.868 0.005 0.000 1.001 46 T HN 0.853 nan 8.240 nan 0.000 0.531 47 I N 0.720 121.240 120.570 -0.083 0.000 2.493 47 I HA 0.020 4.191 4.170 0.000 0.000 0.254 47 I C 2.124 178.205 176.117 -0.060 0.000 1.160 47 I CA 1.265 62.472 61.300 -0.155 0.000 1.445 47 I CB -0.693 37.126 38.000 -0.303 0.000 1.086 47 I HN 0.778 nan 8.210 nan 0.000 0.433 48 E N 0.415 120.609 120.200 -0.010 0.000 2.072 48 E HA -0.203 4.147 4.350 0.000 0.000 0.191 48 E C 2.091 178.701 176.600 0.016 0.000 0.985 48 E CA 1.474 57.887 56.400 0.021 0.000 0.801 48 E CB -0.219 29.503 29.700 0.037 0.000 0.750 48 E HN 0.536 nan 8.360 nan 0.000 0.452 49 E N 0.601 120.804 120.200 0.004 0.000 2.110 49 E HA -0.169 4.181 4.350 0.000 0.000 0.193 49 E C 1.866 178.460 176.600 -0.009 0.000 0.988 49 E CA 0.982 57.385 56.400 0.004 0.000 0.804 49 E CB -0.021 29.679 29.700 0.001 0.000 0.745 49 E HN 0.162 nan 8.360 nan 0.000 0.458 50 K N 0.047 120.429 120.400 -0.030 0.000 2.062 50 K HA -0.046 4.274 4.320 0.000 0.000 0.205 50 K C 2.239 178.817 176.600 -0.036 0.000 1.051 50 K CA 1.435 57.698 56.287 -0.040 0.000 0.941 50 K CB -0.040 32.418 32.500 -0.071 0.000 0.719 50 K HN 0.012 nan 8.250 nan 0.000 0.440 51 T N 1.167 115.703 114.554 -0.029 0.000 2.821 51 T HA -0.166 4.184 4.350 0.000 0.000 0.267 51 T C 1.722 176.389 174.700 -0.056 0.000 1.046 51 T CA 1.238 63.325 62.100 -0.020 0.000 1.139 51 T CB -0.087 68.796 68.868 0.026 0.000 0.871 51 T HN 0.357 nan 8.240 nan 0.000 0.454 52 E N 0.796 120.983 120.200 -0.021 0.000 2.077 52 E HA -0.225 4.126 4.350 0.000 0.000 0.193 52 E C 2.420 178.990 176.600 -0.049 0.000 0.989 52 E CA 1.033 57.427 56.400 -0.010 0.000 0.800 52 E CB 0.011 29.747 29.700 0.060 0.000 0.746 52 E HN 0.129 nan 8.360 nan 0.000 0.452 53 R N 0.315 120.797 120.500 -0.029 0.000 2.073 53 R HA -0.099 4.241 4.340 0.000 0.000 0.234 53 R C 2.240 178.512 176.300 -0.047 0.000 1.134 53 R CA 1.520 57.606 56.100 -0.024 0.000 0.952 53 R CB -0.819 29.473 30.300 -0.013 0.000 0.850 53 R HN 0.115 nan 8.270 nan 0.000 0.433 54 V N 0.844 120.724 119.914 -0.056 0.000 2.287 54 V HA -0.261 3.859 4.120 0.000 0.000 0.248 54 V C 2.307 178.339 176.094 -0.103 0.000 1.053 54 V CA 2.078 64.345 62.300 -0.055 0.000 1.027 54 V CB -0.478 31.323 31.823 -0.037 0.000 0.646 54 V HN 0.308 nan 8.190 nan 0.000 0.447 55 L N -0.671 120.418 121.223 -0.224 0.000 2.141 55 L HA -0.091 4.250 4.340 0.000 0.000 0.209 55 L C 2.674 179.336 176.870 -0.346 0.000 1.094 55 L CA 1.057 55.638 54.840 -0.432 0.000 0.763 55 L CB -0.565 40.882 42.059 -1.020 0.000 0.908 55 L HN 0.311 nan 8.230 nan 0.000 0.437 56 E N 0.234 120.319 120.200 -0.191 0.000 2.106 56 E HA -0.145 4.205 4.350 0.000 0.000 0.192 56 E C 1.900 178.493 176.600 -0.011 0.000 0.984 56 E CA 0.823 57.211 56.400 -0.020 0.000 0.806 56 E CB -0.217 29.502 29.700 0.032 0.000 0.750 56 E HN 0.482 nan 8.360 nan 0.000 0.458 57 N N 1.062 119.748 118.700 -0.024 0.000 2.084 57 N HA -0.146 4.594 4.740 0.000 0.000 0.190 57 N C 1.947 177.459 175.510 0.003 0.000 1.030 57 N CA 0.548 53.596 53.050 -0.003 0.000 0.849 57 N CB -0.535 37.953 38.487 0.002 0.000 1.012 57 N HN 0.110 nan 8.380 nan 0.000 0.423 58 L N 1.821 123.038 121.223 -0.010 0.000 2.012 58 L HA -0.133 4.207 4.340 0.000 0.000 0.210 58 L C 2.143 179.026 176.870 0.022 0.000 1.073 58 L CA 1.852 56.699 54.840 0.012 0.000 0.748 58 L CB -0.640 41.431 42.059 0.020 0.000 0.891 58 L HN 0.086 nan 8.230 nan 0.000 0.431 59 K N -0.803 119.604 120.400 0.011 0.000 2.057 59 K HA -0.165 4.155 4.320 0.000 0.000 0.207 59 K C 1.992 178.615 176.600 0.037 0.000 1.049 59 K CA 1.347 57.654 56.287 0.035 0.000 0.931 59 K CB -0.267 32.275 32.500 0.069 0.000 0.714 59 K HN 0.471 nan 8.250 nan 0.000 0.440 60 A N 1.166 124.004 122.820 0.031 0.000 1.902 60 A HA -0.134 4.186 4.320 0.000 0.000 0.217 60 A C 2.059 179.660 177.584 0.029 0.000 1.181 60 A CA 1.460 53.514 52.037 0.028 0.000 0.623 60 A CB -0.514 18.499 19.000 0.022 0.000 0.818 60 A HN 0.343 nan 8.150 nan 0.000 0.443 61 I N -0.531 120.055 120.570 0.025 0.000 2.202 61 I HA -0.242 3.928 4.170 0.000 0.000 0.242 61 I C 2.399 178.531 176.117 0.025 0.000 1.091 61 I CA 1.003 62.315 61.300 0.020 0.000 1.368 61 I CB -0.379 37.630 38.000 0.015 0.000 1.058 61 I HN 0.283 nan 8.210 nan 0.000 0.410 62 L N 0.434 121.677 121.223 0.034 0.000 1.990 62 L HA -0.265 4.076 4.340 0.000 0.000 0.213 62 L C 2.516 179.463 176.870 0.128 0.000 1.072 62 L CA 1.761 56.645 54.840 0.073 0.000 0.755 62 L CB -0.674 41.440 42.059 0.092 0.000 0.889 62 L HN 0.244 nan 8.230 nan 0.000 0.432 63 E N -0.270 119.982 120.200 0.086 0.000 2.204 63 E HA -0.191 4.159 4.350 0.000 0.000 0.195 63 E C 2.190 178.832 176.600 0.070 0.000 0.990 63 E CA 0.915 57.359 56.400 0.074 0.000 0.821 63 E CB -0.151 29.576 29.700 0.043 0.000 0.750 63 E HN 0.524 nan 8.360 nan 0.000 0.477 64 A N 0.821 123.678 122.820 0.061 0.000 2.014 64 A HA -0.009 4.311 4.320 0.000 0.000 0.218 64 A C 2.192 179.820 177.584 0.072 0.000 1.163 64 A CA 1.302 53.370 52.037 0.051 0.000 0.652 64 A CB -0.276 18.744 19.000 0.034 0.000 0.808 64 A HN 0.306 nan 8.150 nan 0.000 0.449 65 G N -2.187 106.681 108.800 0.114 0.000 3.189 65 G HA2 0.398 4.359 3.960 0.000 0.000 0.225 65 G HA3 0.398 4.359 3.960 0.000 0.000 0.225 65 G C 1.000 176.076 174.900 0.294 0.000 1.159 65 G CA 0.422 45.627 45.100 0.175 0.000 0.763 65 G HN 1.540 nan 8.290 nan 0.000 0.549 66 G N -0.964 107.957 108.800 0.203 0.000 2.132 66 G HA2 -0.256 3.704 3.960 0.000 0.000 0.234 66 G HA3 -0.256 3.704 3.960 0.000 0.000 0.234 66 G C 0.019 174.932 174.900 0.021 0.000 0.989 66 G CA -0.049 45.108 45.100 0.094 0.000 0.676 66 G HN 0.270 nan 8.290 nan 0.000 0.522 67 F N 0.980 120.923 119.950 -0.012 0.000 2.509 67 F HA 0.816 5.344 4.527 0.000 0.000 0.334 67 F C 0.893 176.677 175.800 -0.026 0.000 1.060 67 F CA -0.180 57.807 58.000 -0.021 0.000 0.997 67 F CB 2.019 41.008 39.000 -0.019 0.000 1.271 67 F HN 0.378 nan 8.300 nan 0.000 0.488 68 S N -0.267 115.514 115.700 0.134 0.000 2.732 68 S HA 0.534 5.004 4.470 0.000 0.000 0.293 68 S C 0.222 174.832 174.600 0.016 0.000 1.159 68 S CA -0.823 57.398 58.200 0.036 0.000 0.847 68 S CB 0.987 64.165 63.200 -0.037 0.000 1.169 68 S HN 0.539 nan 8.310 nan 0.000 0.501 69 L N 0.427 121.609 121.223 -0.068 0.000 2.201 69 L HA 0.044 4.384 4.340 0.000 0.000 0.212 69 L C 3.107 179.836 176.870 -0.237 0.000 1.105 69 L CA 1.584 56.374 54.840 -0.084 0.000 0.775 69 L CB -1.081 40.833 42.059 -0.242 0.000 0.913 69 L HN 0.954 nan 8.230 nan 0.000 0.440 70 K N -0.514 119.560 120.400 -0.544 0.000 2.283 70 K HA -0.156 4.164 4.320 0.000 0.000 0.202 70 K C 1.523 178.026 176.600 -0.161 0.000 1.048 70 K CA 1.658 57.564 56.287 -0.635 0.000 0.948 70 K CB -0.616 31.611 32.500 -0.455 0.000 0.742 70 K HN 0.324 nan 8.250 nan 0.000 0.458 71 D N -0.066 120.302 120.400 -0.054 0.000 2.323 71 D HA 0.029 4.669 4.640 0.000 0.000 0.209 71 D C 0.122 176.471 176.300 0.082 0.000 0.973 71 D CA 0.238 54.267 54.000 0.048 0.000 0.874 71 D CB -0.044 40.845 40.800 0.148 0.000 0.930 71 D HN 0.215 nan 8.370 nan 0.000 0.521 72 V N 2.143 122.109 119.914 0.087 0.000 2.529 72 V HA -0.027 4.094 4.120 0.000 0.000 0.292 72 V C 1.744 177.848 176.094 0.017 0.000 1.028 72 V CA 0.053 62.390 62.300 0.063 0.000 1.074 72 V CB 1.452 33.355 31.823 0.133 0.000 0.958 72 V HN 0.043 nan 8.190 nan 0.000 0.481 73 V N 1.583 121.483 119.914 -0.023 0.000 3.379 73 V HA 0.468 4.588 4.120 0.000 0.000 0.249 73 V C 0.433 176.500 176.094 -0.045 0.000 1.184 73 V CA 0.379 62.665 62.300 -0.023 0.000 1.106 73 V CB 0.276 32.086 31.823 -0.022 0.000 0.826 73 V HN 0.658 nan 8.190 nan 0.000 0.465 74 K N 0.397 120.753 120.400 -0.073 0.000 2.513 74 K HA 0.729 5.050 4.320 0.000 0.000 0.251 74 K C -1.581 174.958 176.600 -0.101 0.000 0.939 74 K CA -0.446 55.796 56.287 -0.074 0.000 0.793 74 K CB 2.342 34.813 32.500 -0.049 0.000 1.241 74 K HN 0.069 nan 8.250 nan 0.000 0.431 75 V N 2.332 122.177 119.914 -0.115 0.000 2.823 75 V HA 0.654 4.774 4.120 0.000 0.000 0.312 75 V C -0.837 175.170 176.094 -0.144 0.000 1.072 75 V CA -0.771 61.453 62.300 -0.127 0.000 0.937 75 V CB 2.450 34.184 31.823 -0.149 0.000 1.013 75 V HN 0.864 nan 8.190 nan 0.000 0.430 76 T N 2.577 117.012 114.554 -0.197 0.000 2.890 76 T HA 0.508 4.859 4.350 0.000 0.000 0.295 76 T C -0.681 173.684 174.700 -0.558 0.000 0.993 76 T CA -0.345 61.523 62.100 -0.386 0.000 0.979 76 T CB 1.517 70.127 68.868 -0.430 0.000 0.967 76 T HN 0.355 nan 8.240 nan 0.000 0.441 77 V N 4.633 124.165 119.914 -0.636 0.000 2.394 77 V HA 0.562 4.683 4.120 0.000 0.000 0.282 77 V C -0.743 174.864 176.094 -0.812 0.000 1.031 77 V CA -0.673 61.201 62.300 -0.710 0.000 0.881 77 V CB 0.532 31.699 31.823 -1.095 0.000 0.982 77 V HN 0.744 nan 8.190 nan 0.000 0.451 78 F N 2.779 122.578 119.950 -0.253 0.000 2.469 78 F HA 0.766 5.293 4.527 0.000 0.000 0.332 78 F C 0.613 176.346 175.800 -0.112 0.000 1.103 78 F CA -0.422 57.494 58.000 -0.140 0.000 0.979 78 F CB 2.243 41.199 39.000 -0.074 0.000 1.137 78 F HN 0.592 nan 8.300 nan 0.000 0.463 79 T N -3.399 111.258 114.554 0.173 0.000 2.812 79 T HA 0.392 4.742 4.350 0.000 0.000 0.294 79 T C 0.381 175.214 174.700 0.221 0.000 1.159 79 T CA -0.259 61.970 62.100 0.216 0.000 1.008 79 T CB 1.485 70.562 68.868 0.348 0.000 1.289 79 T HN 0.565 nan 8.240 nan 0.000 0.514 80 T N -2.086 112.620 114.554 0.254 0.000 3.060 80 T HA 0.404 4.754 4.350 0.000 0.000 0.249 80 T C 0.639 175.417 174.700 0.131 0.000 1.079 80 T CA 0.220 62.430 62.100 0.183 0.000 1.013 80 T CB -0.038 68.937 68.868 0.178 0.000 0.975 80 T HN 0.858 nan 8.240 nan 0.000 0.518 81 S N -0.145 115.630 115.700 0.125 0.000 2.543 81 S HA 0.467 4.938 4.470 0.000 0.000 0.273 81 S C 0.306 174.870 174.600 -0.060 0.000 1.152 81 S CA -0.772 57.371 58.200 -0.094 0.000 0.910 81 S CB 1.217 64.156 63.200 -0.435 0.000 1.105 81 S HN 0.028 nan 8.310 nan 0.000 0.465 82 M N 2.350 121.929 119.600 -0.034 0.000 2.557 82 M HA 0.028 4.508 4.480 0.000 0.000 0.259 82 M C 0.728 176.998 176.300 -0.049 0.000 1.086 82 M CA 0.913 56.217 55.300 0.005 0.000 1.096 82 M CB -1.314 31.248 32.600 -0.063 0.000 1.424 82 M HN 0.643 nan 8.290 nan 0.000 0.488 83 D N -0.074 120.211 120.400 -0.192 0.000 2.228 83 D HA -0.187 4.454 4.640 0.000 0.000 0.203 83 D C 1.387 177.657 176.300 -0.050 0.000 0.988 83 D CA 1.304 55.194 54.000 -0.184 0.000 0.864 83 D CB -0.307 40.308 40.800 -0.310 0.000 0.928 83 D HN 0.391 nan 8.370 nan 0.000 0.469 84 Y N -0.737 119.645 120.300 0.137 0.000 2.529 84 Y HA 0.091 4.641 4.550 0.000 0.000 0.290 84 Y C 1.762 177.764 175.900 0.170 0.000 1.177 84 Y CA -0.891 57.302 58.100 0.155 0.000 1.305 84 Y CB -0.886 37.687 38.460 0.188 0.000 1.047 84 Y HN -0.088 nan 8.280 nan 0.000 0.522 85 F N 1.449 121.423 119.950 0.040 0.000 2.043 85 F HA -0.347 4.180 4.527 0.000 0.000 0.297 85 F C 2.139 177.863 175.800 -0.126 0.000 1.121 85 F CA 2.025 59.865 58.000 -0.267 0.000 1.199 85 F CB -0.339 38.389 39.000 -0.453 0.000 0.968 85 F HN -0.006 nan 8.300 nan 0.000 0.478 86 Q N 0.266 120.093 119.800 0.044 0.000 2.030 86 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 86 Q C 2.341 178.318 176.000 -0.037 0.000 0.986 86 Q CA 2.252 58.039 55.803 -0.026 0.000 0.843 86 Q CB -0.413 28.368 28.738 0.071 0.000 0.904 86 Q HN 0.404 nan 8.270 nan 0.000 0.420 87 R N -0.724 119.805 120.500 0.049 0.000 2.092 87 R HA -0.040 4.301 4.340 0.000 0.000 0.231 87 R C 2.232 178.574 176.300 0.071 0.000 1.119 87 R CA 1.080 57.221 56.100 0.068 0.000 0.970 87 R CB -0.292 30.071 30.300 0.105 0.000 0.864 87 R HN 0.102 nan 8.270 nan 0.000 0.440 88 V N 1.711 121.682 119.914 0.095 0.000 2.307 88 V HA -0.233 3.887 4.120 0.000 0.000 0.245 88 V C 1.560 177.717 176.094 0.105 0.000 1.045 88 V CA 1.767 64.153 62.300 0.142 0.000 1.024 88 V CB -0.506 31.500 31.823 0.306 0.000 0.651 88 V HN 0.315 nan 8.190 nan 0.000 0.449 89 N N 0.075 118.726 118.700 -0.081 0.000 2.149 89 N HA -0.199 4.542 4.740 0.000 0.000 0.188 89 N C 1.840 177.381 175.510 0.052 0.000 1.019 89 N CA 1.552 54.528 53.050 -0.123 0.000 0.857 89 N CB -0.300 37.933 38.487 -0.423 0.000 0.997 89 N HN 0.654 nan 8.380 nan 0.000 0.426 90 E N 0.359 120.580 120.200 0.035 0.000 2.058 90 E HA -0.131 4.220 4.350 0.000 0.000 0.194 90 E C 1.579 178.251 176.600 0.119 0.000 0.997 90 E CA 1.154 57.593 56.400 0.066 0.000 0.801 90 E CB 0.140 29.869 29.700 0.047 0.000 0.746 90 E HN 0.064 nan 8.360 nan 0.000 0.450 91 V N 0.329 120.331 119.914 0.146 0.000 2.379 91 V HA -0.218 3.903 4.120 0.000 0.000 0.245 91 V C 2.080 178.352 176.094 0.297 0.000 1.044 91 V CA 1.815 64.231 62.300 0.193 0.000 1.036 91 V CB -0.732 31.184 31.823 0.156 0.000 0.664 91 V HN 0.392 nan 8.190 nan 0.000 0.453 92 Y N 1.647 122.042 120.300 0.159 0.000 2.165 92 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 92 Y C 2.769 178.841 175.900 0.288 0.000 1.155 92 Y CA 1.962 60.202 58.100 0.232 0.000 1.164 92 Y CB -0.291 38.274 38.460 0.175 0.000 0.978 92 Y HN 0.215 nan 8.280 nan 0.000 0.513 93 S N 0.058 115.992 115.700 0.389 0.000 2.419 93 S HA -0.210 4.260 4.470 0.000 0.000 0.235 93 S C 1.800 176.471 174.600 0.117 0.000 1.019 93 S CA 1.489 59.837 58.200 0.248 0.000 0.982 93 S CB -0.308 62.985 63.200 0.156 0.000 0.789 93 S HN 0.466 nan 8.310 nan 0.000 0.490 94 R N -0.704 119.856 120.500 0.100 0.000 2.235 94 R HA 0.027 4.367 4.340 0.000 0.000 0.213 94 R C 1.333 177.478 176.300 -0.258 0.000 1.059 94 R CA 0.971 57.035 56.100 -0.060 0.000 0.997 94 R CB -0.129 30.132 30.300 -0.064 0.000 0.884 94 R HN 0.468 nan 8.270 nan 0.000 0.462 95 Y N -2.198 117.967 120.300 -0.226 0.000 2.464 95 Y HA 0.146 4.696 4.550 0.000 0.000 0.288 95 Y C 0.828 176.359 175.900 -0.615 0.000 1.133 95 Y CA 0.406 58.205 58.100 -0.502 0.000 1.223 95 Y CB 0.428 38.440 38.460 -0.747 0.000 1.187 95 Y HN -0.123 nan 8.280 nan 0.000 0.539 96 F N -1.046 118.912 119.950 0.014 0.000 2.735 96 F HA 0.397 4.925 4.527 0.000 0.000 0.304 96 F C 1.754 177.584 175.800 0.049 0.000 1.119 96 F CA -0.281 57.745 58.000 0.043 0.000 1.280 96 F CB -0.066 38.884 39.000 -0.083 0.000 0.994 96 F HN -0.034 nan 8.300 nan 0.000 0.520 97 G N 0.074 108.943 108.800 0.116 0.000 2.408 97 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 97 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 97 G C 1.352 176.247 174.900 -0.008 0.000 1.150 97 G CA 0.980 46.123 45.100 0.072 0.000 0.776 97 G HN 0.182 nan 8.290 nan 0.000 0.542 98 D N -0.129 120.174 120.400 -0.161 0.000 2.120 98 D HA -0.011 4.629 4.640 0.000 0.000 0.202 98 D C 2.264 178.461 176.300 -0.171 0.000 0.972 98 D CA 0.741 54.596 54.000 -0.242 0.000 0.837 98 D CB -0.362 40.160 40.800 -0.463 0.000 0.989 98 D HN 0.326 nan 8.370 nan 0.000 0.469 99 H N 0.874 120.010 119.070 0.110 0.000 2.333 99 H HA 0.153 4.709 4.556 0.000 0.000 0.302 99 H C 0.375 175.787 175.328 0.139 0.000 1.075 99 H CA 0.725 56.853 56.048 0.133 0.000 1.348 99 H CB 0.007 29.884 29.762 0.192 0.000 1.393 99 H HN 0.073 nan 8.280 nan 0.000 0.509 100 R N 1.016 121.685 120.500 0.282 0.000 3.084 100 R HA -0.092 4.248 4.340 0.000 0.000 0.258 100 R C -2.466 173.918 176.300 0.139 0.000 0.914 100 R CA 0.030 56.249 56.100 0.198 0.000 0.646 100 R CB -1.511 28.867 30.300 0.131 0.000 1.330 100 R HN 0.403 nan 8.270 nan 0.000 0.465 101 P HA 0.271 nan 4.420 nan 0.000 0.276 101 P C -0.156 177.146 177.300 0.004 0.000 1.261 101 P CA -0.474 62.635 63.100 0.016 0.000 0.800 101 P CB 0.650 32.288 31.700 -0.103 0.000 1.066 102 A N 1.230 124.044 122.820 -0.010 0.000 2.425 102 A HA 0.407 4.728 4.320 0.000 0.000 0.242 102 A C 0.446 178.010 177.584 -0.033 0.000 1.077 102 A CA 0.149 52.179 52.037 -0.010 0.000 0.781 102 A CB -0.177 18.817 19.000 -0.010 0.000 1.020 102 A HN 0.667 nan 8.150 nan 0.000 0.494 103 R N 0.177 120.660 120.500 -0.028 0.000 2.680 103 R HA 0.547 4.887 4.340 0.000 0.000 0.269 103 R C -1.605 174.676 176.300 -0.031 0.000 1.026 103 R CA -0.316 55.754 56.100 -0.050 0.000 0.889 103 R CB 1.855 32.114 30.300 -0.069 0.000 1.241 103 R HN 0.728 nan 8.270 nan 0.000 0.463 104 S N 2.153 117.817 115.700 -0.061 0.000 2.521 104 S HA 0.592 5.062 4.470 0.000 0.000 0.295 104 S C -1.803 172.771 174.600 -0.043 0.000 1.098 104 S CA -0.431 57.747 58.200 -0.036 0.000 0.999 104 S CB 1.229 64.385 63.200 -0.073 0.000 1.034 104 S HN 0.402 nan 8.310 nan 0.000 0.483 105 F N 4.199 124.093 119.950 -0.092 0.000 2.496 105 F HA 0.625 5.152 4.527 0.000 0.000 0.341 105 F C -0.533 175.245 175.800 -0.036 0.000 1.134 105 F CA -0.724 57.242 58.000 -0.057 0.000 0.968 105 F CB 0.996 40.054 39.000 0.096 0.000 1.205 105 F HN 0.390 nan 8.300 nan 0.000 0.436 106 V N 2.240 122.227 119.914 0.121 0.000 2.962 106 V HA 0.983 5.103 4.120 0.000 0.000 0.313 106 V C -0.900 175.308 176.094 0.189 0.000 1.099 106 V CA -1.011 61.378 62.300 0.148 0.000 0.971 106 V CB 1.376 33.250 31.823 0.084 0.000 1.028 106 V HN 0.978 nan 8.190 nan 0.000 0.430 107 A N 3.262 126.191 122.820 0.182 0.000 2.267 107 A HA 0.831 5.151 4.320 0.000 0.000 0.315 107 A C -0.036 177.630 177.584 0.137 0.000 1.297 107 A CA -0.130 52.010 52.037 0.173 0.000 0.865 107 A CB 0.798 19.883 19.000 0.141 0.000 1.165 107 A HN 2.128 nan 8.150 nan 0.000 0.513 108 V N 0.215 120.218 119.914 0.148 0.000 3.369 108 V HA 0.792 4.912 4.120 0.000 0.000 0.309 108 V C 1.256 177.388 176.094 0.064 0.000 1.069 108 V CA 0.173 62.532 62.300 0.099 0.000 1.042 108 V CB 0.960 32.829 31.823 0.078 0.000 1.192 108 V HN 1.101 nan 8.190 nan 0.000 0.447 109 A N -0.275 122.565 122.820 0.034 0.000 1.930 109 A HA 0.188 4.508 4.320 0.000 0.000 0.215 109 A C 1.141 178.738 177.584 0.021 0.000 1.176 109 A CA 1.436 53.487 52.037 0.024 0.000 0.632 109 A CB -0.292 18.714 19.000 0.010 0.000 0.819 109 A HN 1.029 nan 8.150 nan 0.000 0.445 110 Q N -1.345 118.459 119.800 0.005 0.000 2.479 110 Q HA 0.631 4.971 4.340 0.000 0.000 0.276 110 Q C -2.126 173.856 176.000 -0.030 0.000 0.989 110 Q CA -0.548 55.254 55.803 -0.002 0.000 0.864 110 Q CB 1.184 29.916 28.738 -0.009 0.000 1.444 110 Q HN 0.340 nan 8.270 nan 0.000 0.388 111 L N 2.500 123.709 121.223 -0.023 0.000 2.301 111 L HA 0.693 5.033 4.340 0.000 0.000 0.264 111 L C -2.234 174.607 176.870 -0.047 0.000 1.016 111 L CA -2.461 52.348 54.840 -0.051 0.000 0.821 111 L CB 2.005 44.050 42.059 -0.023 0.000 1.346 111 L HN 0.589 nan 8.230 nan 0.000 0.429 112 P HA 0.067 nan 4.420 nan 0.000 0.266 112 P C -0.521 176.765 177.300 -0.024 0.000 1.195 112 P CA -0.048 63.022 63.100 -0.049 0.000 0.768 112 P CB 0.340 32.002 31.700 -0.063 0.000 0.838 113 R N 1.676 122.167 120.500 -0.015 0.000 3.946 113 R HA -0.241 4.099 4.340 0.000 0.000 0.329 113 R C -0.050 176.249 176.300 -0.001 0.000 1.209 113 R CA 0.606 56.703 56.100 -0.005 0.000 0.909 113 R CB -2.862 27.438 30.300 -0.000 0.000 1.355 113 R HN 0.657 nan 8.270 nan 0.000 0.539 114 N N -1.243 117.456 118.700 -0.003 0.000 2.725 114 N HA -0.179 4.561 4.740 0.000 0.000 0.249 114 N C 0.560 176.078 175.510 0.013 0.000 1.103 114 N CA 1.358 54.411 53.050 0.007 0.000 0.707 114 N CB -1.417 37.076 38.487 0.011 0.000 1.043 114 N HN 0.524 nan 8.380 nan 0.000 0.553 115 V N -2.162 117.756 119.914 0.007 0.000 3.319 115 V HA 0.220 4.340 4.120 0.000 0.000 0.303 115 V C 1.296 177.406 176.094 0.027 0.000 1.094 115 V CA 0.075 62.380 62.300 0.008 0.000 1.106 115 V CB 0.986 32.808 31.823 -0.001 0.000 1.099 115 V HN 0.146 nan 8.190 nan 0.000 0.476 116 E N 0.543 120.753 120.200 0.017 0.000 2.489 116 E HA 0.433 4.783 4.350 0.000 0.000 0.204 116 E C -0.358 176.274 176.600 0.053 0.000 1.006 116 E CA 0.058 56.491 56.400 0.055 0.000 0.936 116 E CB 1.093 30.785 29.700 -0.013 0.000 1.002 116 E HN 0.665 nan 8.360 nan 0.000 0.488 117 I N 0.637 121.217 120.570 0.016 0.000 2.692 117 I HA 0.303 4.474 4.170 0.000 0.000 0.293 117 I C -1.965 174.170 176.117 0.031 0.000 1.200 117 I CA -0.634 60.677 61.300 0.019 0.000 1.036 117 I CB 1.975 39.959 38.000 -0.027 0.000 1.258 117 I HN -0.153 nan 8.210 nan 0.000 0.421 118 E N 7.394 127.634 120.200 0.067 0.000 2.304 118 E HA 0.629 4.980 4.350 0.000 0.000 0.277 118 E C -1.938 174.747 176.600 0.143 0.000 0.898 118 E CA -0.546 55.918 56.400 0.107 0.000 0.764 118 E CB 1.728 31.499 29.700 0.118 0.000 1.216 118 E HN 0.605 nan 8.360 nan 0.000 0.419 119 I N 4.070 124.695 120.570 0.092 0.000 2.499 119 I HA 0.296 4.467 4.170 0.000 0.000 0.288 119 I C -0.306 175.856 176.117 0.075 0.000 1.048 119 I CA -0.668 60.659 61.300 0.045 0.000 1.062 119 I CB 1.880 39.890 38.000 0.016 0.000 1.238 119 I HN 0.546 nan 8.210 nan 0.000 0.426 120 E N 6.093 126.339 120.200 0.077 0.000 2.264 120 E HA 0.942 5.292 4.350 0.000 0.000 0.260 120 E C -1.179 175.434 176.600 0.021 0.000 0.961 120 E CA -1.021 55.428 56.400 0.082 0.000 0.834 120 E CB 2.785 32.577 29.700 0.154 0.000 1.230 120 E HN 0.616 nan 8.360 nan 0.000 0.412 121 A N 0.989 123.821 122.820 0.020 0.000 2.608 121 A HA 0.594 4.915 4.320 0.000 0.000 0.292 121 A C -1.482 176.073 177.584 -0.049 0.000 1.066 121 A CA -0.839 51.182 52.037 -0.026 0.000 0.676 121 A CB 1.098 20.077 19.000 -0.034 0.000 1.277 121 A HN 0.565 nan 8.150 nan 0.000 0.413 122 I N 0.602 121.111 120.570 -0.103 0.000 2.509 122 I HA 0.683 4.853 4.170 0.000 0.000 0.293 122 I C 0.303 176.301 176.117 -0.199 0.000 1.020 122 I CA -0.551 60.609 61.300 -0.233 0.000 1.088 122 I CB 2.117 39.962 38.000 -0.259 0.000 1.267 122 I HN 0.884 nan 8.210 nan 0.000 0.430 123 A N 5.611 128.277 122.820 -0.256 0.000 2.435 123 A HA 0.934 5.254 4.320 0.000 0.000 0.304 123 A C -1.258 176.311 177.584 -0.024 0.000 1.064 123 A CA -0.544 51.439 52.037 -0.090 0.000 0.727 123 A CB 1.893 20.881 19.000 -0.020 0.000 1.284 123 A HN 0.410 nan 8.150 nan 0.000 0.415 124 V N 1.968 121.950 119.914 0.113 0.000 2.808 124 V HA 0.589 4.709 4.120 0.000 0.000 0.308 124 V C -0.212 175.957 176.094 0.125 0.000 1.099 124 V CA -0.685 61.703 62.300 0.146 0.000 0.920 124 V CB 1.850 33.693 31.823 0.033 0.000 1.014 124 V HN 1.179 nan 8.190 nan 0.000 0.425 125 K N 1.804 122.238 120.400 0.057 0.000 2.261 125 K HA 0.866 5.186 4.320 0.000 0.000 0.242 125 K C -0.859 175.689 176.600 -0.086 0.000 1.083 125 K CA -0.673 55.552 56.287 -0.103 0.000 0.880 125 K CB 1.828 34.099 32.500 -0.382 0.000 1.353 125 K HN 0.430 nan 8.250 nan 0.000 0.486 126 E N -1.408 118.730 120.200 -0.104 0.000 8.957 126 E HA -0.123 4.228 4.350 0.000 0.000 0.219 126 E C -0.094 176.485 176.600 -0.035 0.000 1.448 126 E CA 1.552 57.910 56.400 -0.069 0.000 2.519 126 E CB -1.537 28.124 29.700 -0.066 0.000 1.189 126 E HN 1.161 nan 8.360 nan 0.000 0.444 127 G N 0.000 108.786 108.800 -0.024 0.000 5.446 127 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 127 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925