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 3ofp_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.576 175.510 0.111 0.000 1.280 3 N CA 0.000 53.071 53.050 0.035 0.000 0.885 3 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 4 Q N 2.434 122.314 119.800 0.134 0.000 2.352 4 Q HA 0.178 4.518 4.340 -0.000 0.000 0.260 4 Q C -0.756 175.464 176.000 0.366 0.000 0.976 4 Q CA 0.055 56.032 55.803 0.290 0.000 0.881 4 Q CB 0.927 29.781 28.738 0.193 0.000 1.235 4 Q HN 0.444 nan 8.270 nan 0.000 0.419 5 Y N 0.792 121.196 120.300 0.173 0.000 2.300 5 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 5 Y C -0.483 175.532 175.900 0.192 0.000 1.270 5 Y CA -0.698 57.498 58.100 0.161 0.000 1.352 5 Y CB 0.756 39.288 38.460 0.119 0.000 1.286 5 Y HN 0.640 nan 8.280 nan 0.000 0.536 6 Y N 0.259 120.621 120.300 0.103 0.000 2.492 6 Y HA 0.677 5.227 4.550 -0.000 0.000 0.346 6 Y C -0.526 175.321 175.900 -0.088 0.000 0.997 6 Y CA -0.833 57.203 58.100 -0.107 0.000 1.025 6 Y CB 2.003 40.371 38.460 -0.153 0.000 1.263 6 Y HN 0.681 nan 8.280 nan 0.000 0.454 7 G N 1.689 109.890 108.800 -0.999 0.000 2.619 7 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 7 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 7 G C -1.646 172.581 174.900 -1.122 0.000 1.334 7 G CA -1.029 43.578 45.100 -0.822 0.000 0.934 7 G HN 0.498 nan 8.290 nan 0.000 0.476 8 T N 0.831 115.031 114.554 -0.589 0.000 2.781 8 T HA 0.579 4.929 4.350 -0.000 0.000 0.305 8 T C 0.660 175.318 174.700 -0.069 0.000 1.001 8 T CA -0.109 61.809 62.100 -0.303 0.000 0.950 8 T CB 1.173 69.988 68.868 -0.088 0.000 0.955 8 T HN 0.770 nan 8.240 nan 0.000 0.471 9 G N 2.543 111.327 108.800 -0.026 0.000 2.425 9 G HA2 0.730 4.690 3.960 -0.000 0.000 0.302 9 G HA3 0.730 4.690 3.960 -0.000 0.000 0.302 9 G C -0.455 174.521 174.900 0.128 0.000 1.159 9 G CA -0.589 44.594 45.100 0.138 0.000 0.865 9 G HN 0.662 nan 8.290 nan 0.000 0.515 10 R N -0.628 119.932 120.500 0.100 0.000 2.753 10 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 10 R C -1.515 174.701 176.300 -0.140 0.000 1.034 10 R CA -0.896 55.184 56.100 -0.033 0.000 0.869 10 R CB 1.522 31.795 30.300 -0.045 0.000 1.264 10 R HN 0.879 nan 8.270 nan 0.000 0.481 11 R N 2.490 122.935 120.500 -0.091 0.000 6.104 11 R HA 0.095 4.435 4.340 -0.000 0.000 0.281 11 R C -2.047 174.225 176.300 -0.047 0.000 0.830 11 R CA 0.087 56.132 56.100 -0.092 0.000 1.582 11 R CB -0.110 30.137 30.300 -0.088 0.000 1.270 11 R HN 0.678 nan 8.270 nan 0.000 0.726 12 K N 4.282 124.657 120.400 -0.041 0.000 3.898 12 K HA -0.222 4.098 4.320 -0.000 0.000 0.282 12 K C -0.222 176.372 176.600 -0.011 0.000 1.014 12 K CA 1.475 57.748 56.287 -0.023 0.000 0.848 12 K CB -1.524 30.963 32.500 -0.021 0.000 1.469 12 K HN 1.763 nan 8.250 nan 0.000 0.446 13 S N -1.244 114.451 115.700 -0.008 0.000 2.769 13 S HA -0.204 4.266 4.470 -0.000 0.000 0.264 13 S C 0.125 174.734 174.600 0.015 0.000 1.288 13 S CA 1.709 59.912 58.200 0.005 0.000 1.378 13 S CB -0.892 62.314 63.200 0.010 0.000 1.702 13 S HN 0.720 nan 8.310 nan 0.000 0.656 14 S N 1.218 116.925 115.700 0.010 0.000 2.632 14 S HA 0.790 5.260 4.470 -0.000 0.000 0.267 14 S C 0.186 174.808 174.600 0.036 0.000 1.276 14 S CA -0.010 58.206 58.200 0.026 0.000 0.998 14 S CB 1.589 64.799 63.200 0.016 0.000 0.953 14 S HN 1.135 nan 8.310 nan 0.000 0.547 15 A N 0.294 123.150 122.820 0.060 0.000 2.423 15 A HA 0.896 5.216 4.320 -0.000 0.000 0.304 15 A C -0.935 176.703 177.584 0.091 0.000 1.104 15 A CA -0.733 51.349 52.037 0.075 0.000 0.757 15 A CB 1.488 20.540 19.000 0.087 0.000 1.313 15 A HN 1.256 nan 8.150 nan 0.000 0.423 16 A N 1.552 124.430 122.820 0.098 0.000 2.686 16 A HA 0.528 4.848 4.320 -0.000 0.000 0.299 16 A C -0.541 177.103 177.584 0.101 0.000 1.151 16 A CA -0.535 51.561 52.037 0.097 0.000 0.851 16 A CB 0.479 19.516 19.000 0.061 0.000 1.448 16 A HN 0.691 nan 8.150 nan 0.000 0.404 17 R N 1.112 121.721 120.500 0.181 0.000 2.296 17 R HA 0.424 4.764 4.340 -0.000 0.000 0.323 17 R C -0.866 175.483 176.300 0.081 0.000 1.067 17 R CA -0.037 56.208 56.100 0.241 0.000 0.946 17 R CB 1.158 31.649 30.300 0.318 0.000 0.991 17 R HN 0.350 nan 8.270 nan 0.000 0.448 18 V N 6.078 125.905 119.914 -0.145 0.000 2.349 18 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 18 V C -0.780 175.171 176.094 -0.237 0.000 1.014 18 V CA -0.633 61.597 62.300 -0.118 0.000 0.826 18 V CB 0.811 32.566 31.823 -0.113 0.000 1.009 18 V HN 0.524 nan 8.190 nan 0.000 0.431 19 F N 5.417 125.498 119.950 0.218 0.000 2.469 19 F HA 0.782 5.309 4.527 -0.000 0.000 0.332 19 F C -0.140 175.738 175.800 0.130 0.000 1.103 19 F CA -0.835 57.226 58.000 0.101 0.000 0.979 19 F CB 1.830 40.672 39.000 -0.264 0.000 1.137 19 F HN 0.260 nan 8.300 nan 0.000 0.463 20 I N 2.691 123.429 120.570 0.281 0.000 2.802 20 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 20 I C -1.340 174.857 176.117 0.134 0.000 1.176 20 I CA -0.840 60.563 61.300 0.172 0.000 1.025 20 I CB 2.255 40.294 38.000 0.065 0.000 1.243 20 I HN 0.547 nan 8.210 nan 0.000 0.424 21 K N 6.180 126.631 120.400 0.085 0.000 2.551 21 K HA 0.501 4.821 4.320 -0.000 0.000 0.269 21 K C -2.761 173.846 176.600 0.011 0.000 0.949 21 K CA -1.622 54.703 56.287 0.063 0.000 0.849 21 K CB 2.122 34.691 32.500 0.116 0.000 1.411 21 K HN 0.229 nan 8.250 nan 0.000 0.432 22 P HA 0.084 nan 4.420 nan 0.000 0.269 22 P C -0.374 176.928 177.300 0.003 0.000 1.252 22 P CA 0.448 63.530 63.100 -0.029 0.000 0.780 22 P CB 0.837 32.525 31.700 -0.020 0.000 0.829 23 G N 3.625 112.424 108.800 -0.002 0.000 2.441 23 G HA2 0.069 4.029 3.960 -0.000 0.000 0.225 23 G HA3 0.069 4.029 3.960 -0.000 0.000 0.225 23 G C -1.042 173.862 174.900 0.007 0.000 1.200 23 G CA -0.720 44.387 45.100 0.010 0.000 0.947 23 G HN 0.622 nan 8.290 nan 0.000 0.484 24 N N 0.721 119.430 118.700 0.015 0.000 2.454 24 N HA 0.380 5.120 4.740 -0.000 0.000 0.260 24 N C 0.536 176.055 175.510 0.014 0.000 1.218 24 N CA 0.540 53.597 53.050 0.012 0.000 0.904 24 N CB 1.299 39.794 38.487 0.015 0.000 1.065 24 N HN 1.064 nan 8.380 nan 0.000 0.462 25 G N 2.008 110.813 108.800 0.007 0.000 4.198 25 G HA2 0.156 4.116 3.960 -0.000 0.000 0.282 25 G HA3 0.156 4.116 3.960 -0.000 0.000 0.282 25 G C -0.122 174.785 174.900 0.011 0.000 1.262 25 G CA -0.744 44.361 45.100 0.007 0.000 1.473 25 G HN 0.735 nan 8.290 nan 0.000 0.624 26 K N 0.683 121.093 120.400 0.017 0.000 2.207 26 K HA 0.541 4.861 4.320 -0.000 0.000 0.255 26 K C -0.540 176.074 176.600 0.024 0.000 0.941 26 K CA -1.151 55.146 56.287 0.017 0.000 0.825 26 K CB 2.208 34.715 32.500 0.012 0.000 1.119 26 K HN -0.143 nan 8.250 nan 0.000 0.430 27 I N 2.623 123.212 120.570 0.030 0.000 2.648 27 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 27 I C -0.102 176.032 176.117 0.028 0.000 1.153 27 I CA -0.229 61.098 61.300 0.045 0.000 1.426 27 I CB 1.150 39.191 38.000 0.068 0.000 1.381 27 I HN 0.443 nan 8.210 nan 0.000 0.571 28 V N 8.581 128.505 119.914 0.017 0.000 2.467 28 V HA 0.285 4.405 4.120 -0.000 0.000 0.260 28 V C 0.046 176.126 176.094 -0.023 0.000 0.963 28 V CA -0.432 61.840 62.300 -0.047 0.000 0.856 28 V CB 1.297 33.023 31.823 -0.160 0.000 1.087 28 V HN 0.544 nan 8.190 nan 0.000 0.467 29 I N 3.289 123.900 120.570 0.068 0.000 2.291 29 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 29 I C 0.210 176.381 176.117 0.089 0.000 1.050 29 I CA 0.163 61.549 61.300 0.143 0.000 1.245 29 I CB 0.136 38.305 38.000 0.282 0.000 1.405 29 I HN 0.668 nan 8.210 nan 0.000 0.478 30 N N 6.278 125.011 118.700 0.054 0.000 2.681 30 N HA -0.272 4.468 4.740 -0.000 0.000 0.259 30 N C 0.745 176.203 175.510 -0.086 0.000 1.066 30 N CA 1.411 54.462 53.050 0.002 0.000 0.717 30 N CB -0.803 37.693 38.487 0.014 0.000 0.885 30 N HN 1.025 nan 8.380 nan 0.000 0.547 31 Q N -3.124 116.609 119.800 -0.111 0.000 2.264 31 Q HA -0.348 3.992 4.340 -0.000 0.000 0.207 31 Q C -0.684 175.239 176.000 -0.129 0.000 0.702 31 Q CA 1.831 57.557 55.803 -0.129 0.000 1.411 31 Q CB -0.552 28.121 28.738 -0.108 0.000 1.717 31 Q HN 0.549 nan 8.270 nan 0.000 0.683 32 R N 1.348 121.771 120.500 -0.128 0.000 2.643 32 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 32 R C 0.401 176.685 176.300 -0.025 0.000 0.995 32 R CA 0.102 56.123 56.100 -0.132 0.000 1.032 32 R CB 1.590 31.706 30.300 -0.308 0.000 1.126 32 R HN 0.434 nan 8.270 nan 0.000 0.505 33 S N 0.502 116.200 115.700 -0.002 0.000 2.671 33 S HA 0.124 4.594 4.470 -0.000 0.000 0.272 33 S C 1.313 175.968 174.600 0.091 0.000 1.174 33 S CA -0.718 57.501 58.200 0.032 0.000 1.004 33 S CB 0.468 63.676 63.200 0.013 0.000 1.077 33 S HN 0.529 nan 8.310 nan 0.000 0.553 34 L N 1.061 122.329 121.223 0.074 0.000 1.944 34 L HA -0.068 4.272 4.340 -0.000 0.000 0.218 34 L C 1.732 178.667 176.870 0.110 0.000 1.075 34 L CA 2.110 57.004 54.840 0.089 0.000 0.767 34 L CB -1.397 40.695 42.059 0.056 0.000 0.890 34 L HN 0.874 nan 8.230 nan 0.000 0.434 35 E N -1.099 119.151 120.200 0.083 0.000 2.451 35 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 35 E C 1.733 178.390 176.600 0.094 0.000 1.027 35 E CA -0.214 56.235 56.400 0.082 0.000 0.914 35 E CB 0.135 29.867 29.700 0.053 0.000 1.054 35 E HN 0.462 nan 8.360 nan 0.000 0.461 36 Q N -0.402 119.472 119.800 0.123 0.000 2.096 36 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 36 Q C 1.209 177.318 176.000 0.183 0.000 0.982 36 Q CA 1.731 57.599 55.803 0.109 0.000 0.850 36 Q CB 0.148 28.912 28.738 0.044 0.000 0.901 36 Q HN 0.717 nan 8.270 nan 0.000 0.422 37 Y N -7.237 112.976 120.300 -0.145 0.000 2.673 37 Y HA 0.292 4.842 4.550 -0.000 0.000 0.289 37 Y C 0.976 176.835 175.900 -0.067 0.000 0.975 37 Y CA -0.382 57.613 58.100 -0.174 0.000 1.163 37 Y CB -0.193 38.076 38.460 -0.319 0.000 1.425 37 Y HN -0.112 nan 8.280 nan 0.000 0.588 38 F N 2.257 122.012 119.950 -0.326 0.000 2.682 38 F HA 0.465 4.992 4.527 -0.000 0.000 0.308 38 F C 1.515 177.237 175.800 -0.130 0.000 1.093 38 F CA -0.496 57.301 58.000 -0.337 0.000 1.244 38 F CB 1.168 39.897 39.000 -0.451 0.000 1.052 38 F HN 0.205 nan 8.300 nan 0.000 0.573 39 G N 1.299 110.164 108.800 0.108 0.000 2.508 39 G HA2 0.355 4.314 3.960 -0.000 0.000 0.301 39 G HA3 0.355 4.314 3.960 -0.000 0.000 0.301 39 G C -0.214 174.718 174.900 0.052 0.000 0.965 39 G CA 0.030 45.173 45.100 0.073 0.000 1.339 39 G HN 0.392 nan 8.290 nan 0.000 0.455 40 R N 1.034 121.556 120.500 0.036 0.000 1.880 40 R HA -0.123 4.217 4.340 -0.000 0.000 0.387 40 R C -0.168 176.146 176.300 0.023 0.000 1.166 40 R CA 0.467 56.580 56.100 0.022 0.000 0.844 40 R CB -0.900 29.413 30.300 0.021 0.000 2.694 40 R HN 0.713 nan 8.270 nan 0.000 0.489 41 E N -0.923 119.282 120.200 0.008 0.000 4.369 41 E HA 0.362 4.712 4.350 -0.000 0.000 0.215 41 E C 0.722 177.319 176.600 -0.005 0.000 1.019 41 E CA 0.029 56.432 56.400 0.005 0.000 1.158 41 E CB 0.212 29.909 29.700 -0.004 0.000 1.929 41 E HN 0.361 nan 8.360 nan 0.000 0.426 42 T N -0.039 114.505 114.554 -0.016 0.000 3.113 42 T HA 0.580 4.930 4.350 -0.000 0.000 0.256 42 T C 0.081 174.767 174.700 -0.024 0.000 1.131 42 T CA 0.600 62.690 62.100 -0.017 0.000 1.074 42 T CB 0.121 68.978 68.868 -0.019 0.000 0.944 42 T HN 0.384 nan 8.240 nan 0.000 0.516 43 A N 0.214 123.014 122.820 -0.034 0.000 2.456 43 A HA 0.816 5.136 4.320 -0.000 0.000 0.294 43 A C 0.090 177.640 177.584 -0.055 0.000 1.057 43 A CA -0.671 51.341 52.037 -0.040 0.000 0.623 43 A CB 0.748 19.721 19.000 -0.046 0.000 1.338 43 A HN 0.008 nan 8.150 nan 0.000 0.464 44 R N -1.392 119.074 120.500 -0.055 0.000 2.068 44 R HA 0.044 4.384 4.340 -0.000 0.000 0.115 44 R C 0.694 176.959 176.300 -0.059 0.000 0.829 44 R CA 0.584 56.645 56.100 -0.063 0.000 2.308 44 R CB -0.325 29.957 30.300 -0.030 0.000 1.371 44 R HN 0.632 nan 8.270 nan 0.000 0.490 45 M N 1.581 121.154 119.600 -0.044 0.000 2.435 45 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 45 M C 1.928 178.188 176.300 -0.067 0.000 1.065 45 M CA 1.543 56.818 55.300 -0.041 0.000 1.076 45 M CB -0.216 32.373 32.600 -0.020 0.000 1.403 45 M HN 0.218 nan 8.290 nan 0.000 0.454 46 V N -2.542 117.325 119.914 -0.079 0.000 2.370 46 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 46 V C 1.951 177.951 176.094 -0.158 0.000 1.068 46 V CA 2.090 64.326 62.300 -0.107 0.000 1.061 46 V CB -2.078 29.677 31.823 -0.114 0.000 0.656 46 V HN 0.449 nan 8.190 nan 0.000 0.455 47 V N -2.767 117.067 119.914 -0.134 0.000 3.174 47 V HA 0.215 4.335 4.120 -0.000 0.000 0.254 47 V C 2.608 178.634 176.094 -0.113 0.000 1.120 47 V CA 0.628 62.852 62.300 -0.127 0.000 1.114 47 V CB -0.631 31.142 31.823 -0.083 0.000 0.756 47 V HN 0.332 nan 8.190 nan 0.000 0.467 48 R N 1.167 121.613 120.500 -0.091 0.000 2.093 48 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 48 R C 2.240 178.488 176.300 -0.087 0.000 1.101 48 R CA 1.508 57.566 56.100 -0.069 0.000 0.979 48 R CB -0.739 29.536 30.300 -0.042 0.000 0.877 48 R HN 0.649 nan 8.270 nan 0.000 0.441 49 Q N 0.393 120.128 119.800 -0.110 0.000 2.124 49 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 49 Q C -0.940 174.944 176.000 -0.194 0.000 0.977 49 Q CA 1.175 56.917 55.803 -0.102 0.000 0.850 49 Q CB -1.064 27.640 28.738 -0.058 0.000 0.901 49 Q HN 0.204 nan 8.270 nan 0.000 0.429 50 P HA -0.232 nan 4.420 nan 0.000 0.212 50 P C 0.842 178.032 177.300 -0.182 0.000 1.128 50 P CA 1.349 64.208 63.100 -0.402 0.000 0.961 50 P CB -0.026 31.497 31.700 -0.294 0.000 0.782 51 L N -0.750 120.401 121.223 -0.120 0.000 2.610 51 L HA -0.028 4.312 4.340 -0.000 0.000 0.232 51 L C 1.695 178.541 176.870 -0.040 0.000 1.149 51 L CA 1.236 56.031 54.840 -0.074 0.000 0.872 51 L CB -1.377 40.636 42.059 -0.077 0.000 0.992 51 L HN -0.024 nan 8.230 nan 0.000 0.447 52 E N -0.140 120.044 120.200 -0.026 0.000 2.526 52 E HA -0.147 4.203 4.350 -0.000 0.000 0.205 52 E C 1.461 178.070 176.600 0.014 0.000 1.104 52 E CA 0.353 56.752 56.400 -0.002 0.000 0.899 52 E CB -0.026 29.684 29.700 0.016 0.000 0.838 52 E HN 0.275 nan 8.360 nan 0.000 0.564 53 L N 0.246 121.477 121.223 0.014 0.000 2.741 53 L HA 0.048 4.388 4.340 -0.000 0.000 0.237 53 L C 0.891 177.756 176.870 -0.007 0.000 1.178 53 L CA 0.362 55.211 54.840 0.015 0.000 0.973 53 L CB 0.087 42.166 42.059 0.032 0.000 1.255 53 L HN -0.026 nan 8.230 nan 0.000 0.498 54 V N -4.960 114.941 119.914 -0.022 0.000 4.200 54 V HA 0.308 4.428 4.120 -0.000 0.000 0.332 54 V C -0.293 175.774 176.094 -0.045 0.000 1.744 54 V CA -0.628 61.649 62.300 -0.038 0.000 1.469 54 V CB -0.233 31.553 31.823 -0.061 0.000 1.024 54 V HN 0.173 nan 8.190 nan 0.000 0.397 55 D N 1.678 122.057 120.400 -0.035 0.000 7.547 55 D HA -0.116 4.524 4.640 -0.000 0.000 0.255 55 D C -0.138 176.135 176.300 -0.045 0.000 2.090 55 D CA 1.519 55.498 54.000 -0.034 0.000 1.914 55 D CB -0.308 40.476 40.800 -0.028 0.000 0.809 55 D HN 0.832 nan 8.370 nan 0.000 0.513 56 M N -0.416 119.159 119.600 -0.041 0.000 2.424 56 M HA 0.689 5.169 4.480 -0.000 0.000 0.243 56 M C 1.138 177.419 176.300 -0.031 0.000 0.874 56 M CA -0.814 54.459 55.300 -0.044 0.000 1.442 56 M CB 0.393 32.963 32.600 -0.049 0.000 1.345 56 M HN 0.263 nan 8.290 nan 0.000 0.767 57 V N 0.738 120.637 119.914 -0.024 0.000 4.654 57 V HA -0.314 3.806 4.120 -0.000 0.000 0.261 57 V C 0.352 176.438 176.094 -0.012 0.000 0.471 57 V CA 2.042 64.334 62.300 -0.014 0.000 0.802 57 V CB -3.134 28.682 31.823 -0.011 0.000 0.768 57 V HN 1.154 nan 8.190 nan 0.000 1.286 58 E N -1.439 118.751 120.200 -0.017 0.000 1.920 58 E HA -0.011 4.339 4.350 -0.000 0.000 0.250 58 E C 1.584 178.171 176.600 -0.022 0.000 1.075 58 E CA -0.039 56.352 56.400 -0.015 0.000 1.683 58 E CB -0.435 29.256 29.700 -0.015 0.000 3.768 58 E HN 0.300 nan 8.360 nan 0.000 0.959 59 K N 1.655 122.034 120.400 -0.035 0.000 2.097 59 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 59 K C 0.188 176.756 176.600 -0.053 0.000 1.049 59 K CA 1.696 57.953 56.287 -0.050 0.000 0.933 59 K CB -0.092 32.364 32.500 -0.073 0.000 0.717 59 K HN 0.241 nan 8.250 nan 0.000 0.442 60 L N -0.545 120.649 121.223 -0.048 0.000 2.479 60 L HA 0.386 4.726 4.340 -0.000 0.000 0.255 60 L C -0.647 176.218 176.870 -0.007 0.000 1.026 60 L CA -1.415 53.401 54.840 -0.041 0.000 0.842 60 L CB 0.761 42.769 42.059 -0.085 0.000 1.444 60 L HN 0.033 nan 8.230 nan 0.000 0.409 61 D N 0.823 121.236 120.400 0.023 0.000 2.325 61 D HA 0.239 4.879 4.640 -0.000 0.000 0.262 61 D C -0.489 175.852 176.300 0.068 0.000 1.263 61 D CA 0.004 54.038 54.000 0.056 0.000 1.020 61 D CB 0.626 41.486 40.800 0.100 0.000 1.117 61 D HN 0.410 nan 8.370 nan 0.000 0.545 62 L N 0.269 121.551 121.223 0.098 0.000 2.472 62 L HA 0.114 4.454 4.340 -0.000 0.000 0.256 62 L C -1.231 175.738 176.870 0.165 0.000 1.560 62 L CA -0.590 54.315 54.840 0.109 0.000 0.805 62 L CB -0.499 41.599 42.059 0.064 0.000 1.017 62 L HN 0.442 nan 8.230 nan 0.000 0.519 63 Y N 2.392 122.766 120.300 0.123 0.000 2.600 63 Y HA 0.531 5.081 4.550 -0.000 0.000 0.351 63 Y C -0.297 175.739 175.900 0.227 0.000 1.042 63 Y CA -0.531 57.676 58.100 0.178 0.000 1.333 63 Y CB 0.400 38.994 38.460 0.224 0.000 1.172 63 Y HN 0.325 nan 8.280 nan 0.000 0.517 64 I N 3.912 124.693 120.570 0.351 0.000 2.646 64 I HA 0.504 4.674 4.170 -0.000 0.000 0.299 64 I C -0.192 176.109 176.117 0.306 0.000 1.036 64 I CA -0.377 61.114 61.300 0.318 0.000 1.074 64 I CB 2.489 40.606 38.000 0.195 0.000 1.258 64 I HN 0.386 nan 8.210 nan 0.000 0.430 65 T N 4.116 118.857 114.554 0.311 0.000 2.900 65 T HA 0.789 5.139 4.350 -0.000 0.000 0.295 65 T C -1.441 173.390 174.700 0.217 0.000 1.044 65 T CA -0.671 61.592 62.100 0.271 0.000 0.995 65 T CB 2.108 71.177 68.868 0.335 0.000 1.072 65 T HN 0.423 nan 8.240 nan 0.000 0.473 66 V N 2.255 122.289 119.914 0.200 0.000 2.924 66 V HA 0.817 4.937 4.120 -0.000 0.000 0.300 66 V C -2.064 174.129 176.094 0.164 0.000 1.227 66 V CA -0.624 61.786 62.300 0.183 0.000 0.954 66 V CB 2.204 34.158 31.823 0.218 0.000 1.055 66 V HN 0.749 nan 8.190 nan 0.000 0.429 67 K N 3.468 123.947 120.400 0.133 0.000 2.589 67 K HA 0.781 5.101 4.320 -0.000 0.000 0.253 67 K C -0.549 176.105 176.600 0.091 0.000 0.974 67 K CA 0.577 56.930 56.287 0.111 0.000 0.835 67 K CB 1.694 34.251 32.500 0.096 0.000 1.272 67 K HN 1.926 nan 8.250 nan 0.000 0.444 68 G N 1.511 110.362 108.800 0.085 0.000 2.697 68 G HA2 0.401 4.361 3.960 -0.000 0.000 0.686 68 G HA3 0.401 4.361 3.960 -0.000 0.000 0.686 68 G C 0.237 175.174 174.900 0.062 0.000 1.179 68 G CA -0.119 45.020 45.100 0.065 0.000 0.765 68 G HN 1.439 nan 8.290 nan 0.000 0.649 69 G N -0.182 108.647 108.800 0.048 0.000 2.513 69 G HA2 0.589 4.549 3.960 -0.000 0.000 0.227 69 G HA3 0.589 4.549 3.960 -0.000 0.000 0.227 69 G C 0.944 175.872 174.900 0.047 0.000 1.176 69 G CA 1.051 46.173 45.100 0.037 0.000 0.967 69 G HN 3.067 nan 8.290 nan 0.000 0.587 70 G N -1.406 107.419 108.800 0.041 0.000 2.020 70 G HA2 0.706 4.666 3.960 -0.000 0.000 0.304 70 G HA3 0.706 4.666 3.960 -0.000 0.000 0.304 70 G C 0.563 175.479 174.900 0.027 0.000 1.500 70 G CA 0.661 45.794 45.100 0.055 0.000 1.120 70 G HN 2.403 nan 8.290 nan 0.000 0.555 71 I N 0.982 121.592 120.570 0.067 0.000 4.856 71 I HA -0.406 3.764 4.170 -0.000 0.000 0.042 71 I C 2.134 178.112 176.117 -0.232 0.000 0.633 71 I CA 2.565 63.835 61.300 -0.051 0.000 0.384 71 I CB -1.693 36.332 38.000 0.043 0.000 0.422 71 I HN 0.432 nan 8.210 nan 0.000 0.153 72 S N 1.010 116.623 115.700 -0.144 0.000 2.399 72 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 72 S C 1.883 176.417 174.600 -0.111 0.000 1.022 72 S CA 1.494 59.609 58.200 -0.141 0.000 0.983 72 S CB -0.984 62.167 63.200 -0.082 0.000 0.803 72 S HN 0.951 nan 8.310 nan 0.000 0.480 73 G N 0.556 109.313 108.800 -0.072 0.000 2.408 73 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 73 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 73 G C 1.334 176.203 174.900 -0.051 0.000 1.156 73 G CA 0.202 45.274 45.100 -0.047 0.000 0.793 73 G HN 0.450 nan 8.290 nan 0.000 0.535 74 Q N 0.245 120.008 119.800 -0.061 0.000 2.020 74 Q HA 0.075 4.415 4.340 -0.000 0.000 0.198 74 Q C 3.069 178.999 176.000 -0.118 0.000 0.974 74 Q CA 0.993 56.769 55.803 -0.045 0.000 0.829 74 Q CB -0.290 28.463 28.738 0.025 0.000 0.894 74 Q HN 0.404 nan 8.270 nan 0.000 0.433 75 A N 1.463 124.121 122.820 -0.270 0.000 1.870 75 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 75 A C 2.348 179.839 177.584 -0.155 0.000 1.224 75 A CA 2.153 54.006 52.037 -0.306 0.000 0.650 75 A CB -1.770 16.992 19.000 -0.396 0.000 0.836 75 A HN 0.525 nan 8.150 nan 0.000 0.454 76 G N -1.138 107.593 108.800 -0.114 0.000 2.507 76 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.221 76 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.221 76 G C 1.626 176.519 174.900 -0.013 0.000 1.119 76 G CA 1.827 46.897 45.100 -0.051 0.000 0.751 76 G HN 0.966 nan 8.290 nan 0.000 0.574 77 A N 0.868 123.675 122.820 -0.020 0.000 1.855 77 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 77 A C 2.357 179.962 177.584 0.035 0.000 1.195 77 A CA 1.089 53.138 52.037 0.021 0.000 0.610 77 A CB -0.337 18.669 19.000 0.010 0.000 0.837 77 A HN 0.332 nan 8.150 nan 0.000 0.444 78 I N -0.434 120.136 120.570 -0.001 0.000 2.181 78 I HA -0.368 3.802 4.170 -0.000 0.000 0.247 78 I C 2.670 178.764 176.117 -0.039 0.000 1.081 78 I CA 2.043 63.342 61.300 -0.003 0.000 1.340 78 I CB -0.473 37.517 38.000 -0.016 0.000 1.036 78 I HN 0.382 nan 8.210 nan 0.000 0.417 79 R N 0.455 120.914 120.500 -0.068 0.000 2.103 79 R HA -0.287 4.053 4.340 -0.000 0.000 0.234 79 R C 2.547 178.794 176.300 -0.090 0.000 1.132 79 R CA 2.413 58.438 56.100 -0.125 0.000 0.925 79 R CB -0.566 29.655 30.300 -0.132 0.000 0.842 79 R HN 0.404 nan 8.270 nan 0.000 0.430 80 H N -0.723 118.295 119.070 -0.086 0.000 2.460 80 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 80 H C 1.716 176.998 175.328 -0.078 0.000 1.103 80 H CA 2.006 58.024 56.048 -0.051 0.000 1.292 80 H CB -0.450 29.299 29.762 -0.022 0.000 1.376 80 H HN 0.445 nan 8.280 nan 0.000 0.531 81 G N 0.378 109.153 108.800 -0.042 0.000 2.434 81 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 81 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 81 G C 1.754 176.548 174.900 -0.175 0.000 1.202 81 G CA 0.936 45.964 45.100 -0.121 0.000 0.788 81 G HN 0.459 nan 8.290 nan 0.000 0.539 82 I N 0.803 121.295 120.570 -0.131 0.000 2.143 82 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 82 I C 2.978 179.003 176.117 -0.153 0.000 1.068 82 I CA 1.927 63.151 61.300 -0.126 0.000 1.326 82 I CB -0.589 37.336 38.000 -0.125 0.000 1.028 82 I HN 0.316 nan 8.210 nan 0.000 0.412 83 T N 0.242 114.683 114.554 -0.189 0.000 2.857 83 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 83 T C 2.043 176.628 174.700 -0.193 0.000 1.048 83 T CA 0.902 62.902 62.100 -0.167 0.000 1.139 83 T CB -0.114 68.671 68.868 -0.138 0.000 0.874 83 T HN 0.156 nan 8.240 nan 0.000 0.455 84 R N 0.701 121.021 120.500 -0.299 0.000 2.241 84 R HA 0.116 4.456 4.340 -0.000 0.000 0.224 84 R C 1.775 177.936 176.300 -0.232 0.000 1.101 84 R CA 1.030 56.946 56.100 -0.307 0.000 0.995 84 R CB -0.472 29.598 30.300 -0.384 0.000 0.870 84 R HN 0.512 nan 8.270 nan 0.000 0.463 85 A N -0.437 122.265 122.820 -0.197 0.000 2.538 85 A HA 0.160 4.480 4.320 -0.000 0.000 0.269 85 A C 0.728 178.282 177.584 -0.050 0.000 1.231 85 A CA -0.261 51.691 52.037 -0.142 0.000 0.948 85 A CB 0.507 19.400 19.000 -0.178 0.000 1.110 85 A HN 0.143 nan 8.150 nan 0.000 0.529 86 L N 0.305 121.492 121.223 -0.060 0.000 3.255 86 L HA 0.395 4.735 4.340 -0.000 0.000 0.293 86 L C 0.680 177.546 176.870 -0.007 0.000 1.302 86 L CA 0.195 55.009 54.840 -0.044 0.000 0.977 86 L CB 0.794 42.809 42.059 -0.075 0.000 1.390 86 L HN 0.437 nan 8.230 nan 0.000 0.588 87 M N -3.626 115.992 119.600 0.029 0.000 2.268 87 M HA 0.437 4.917 4.480 -0.000 0.000 0.355 87 M C 0.408 176.767 176.300 0.099 0.000 0.938 87 M CA 0.470 55.799 55.300 0.048 0.000 1.025 87 M CB 0.038 32.646 32.600 0.012 0.000 1.773 87 M HN 0.019 nan 8.290 nan 0.000 0.613 88 E N 0.647 120.949 120.200 0.170 0.000 2.042 88 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 88 E C 1.632 178.415 176.600 0.305 0.000 0.974 88 E CA 1.370 57.911 56.400 0.235 0.000 0.806 88 E CB -0.653 29.250 29.700 0.339 0.000 0.769 88 E HN 0.497 nan 8.360 nan 0.000 0.451 89 Y N 1.240 121.692 120.300 0.252 0.000 2.181 89 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 89 Y C 0.213 176.169 175.900 0.094 0.000 1.179 89 Y CA 1.662 59.866 58.100 0.174 0.000 1.179 89 Y CB 0.424 38.825 38.460 -0.099 0.000 0.973 89 Y HN -0.076 nan 8.280 nan 0.000 0.519 90 D N -0.961 119.588 120.400 0.249 0.000 2.964 90 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 90 D C -0.988 175.369 176.300 0.094 0.000 1.223 90 D CA -0.331 53.762 54.000 0.155 0.000 0.889 90 D CB 1.607 42.520 40.800 0.187 0.000 1.609 90 D HN 0.034 nan 8.370 nan 0.000 0.523 91 E N 1.172 121.409 120.200 0.061 0.000 2.311 91 E HA 0.116 4.466 4.350 -0.000 0.000 0.198 91 E C -0.036 176.585 176.600 0.034 0.000 1.115 91 E CA 0.067 56.492 56.400 0.042 0.000 1.140 91 E CB -0.303 29.414 29.700 0.028 0.000 1.204 91 E HN 0.263 nan 8.360 nan 0.000 0.446 92 S N -0.975 114.750 115.700 0.041 0.000 2.941 92 S HA 0.218 4.688 4.470 -0.000 0.000 0.248 92 S C 0.575 175.193 174.600 0.031 0.000 0.962 92 S CA -0.583 57.636 58.200 0.031 0.000 1.092 92 S CB -0.058 63.160 63.200 0.030 0.000 1.113 92 S HN 0.204 nan 8.310 nan 0.000 0.512 93 L N 0.457 121.700 121.223 0.033 0.000 2.672 93 L HA 0.375 4.715 4.340 -0.000 0.000 0.236 93 L C 2.347 179.231 176.870 0.022 0.000 1.092 93 L CA 0.158 55.014 54.840 0.027 0.000 0.887 93 L CB -0.381 41.696 42.059 0.030 0.000 1.168 93 L HN 0.328 nan 8.230 nan 0.000 0.502 94 R N 0.133 120.645 120.500 0.020 0.000 2.088 94 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 94 R C 2.224 178.531 176.300 0.012 0.000 1.136 94 R CA 1.678 57.787 56.100 0.015 0.000 0.926 94 R CB -1.029 29.278 30.300 0.011 0.000 0.837 94 R HN 0.144 nan 8.270 nan 0.000 0.429 95 S N 1.033 116.739 115.700 0.008 0.000 2.407 95 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 95 S C 1.538 176.137 174.600 -0.001 0.000 1.036 95 S CA 1.392 59.593 58.200 0.001 0.000 1.013 95 S CB -0.053 63.148 63.200 0.002 0.000 0.820 95 S HN 0.287 nan 8.310 nan 0.000 0.476 96 E N 0.414 120.619 120.200 0.008 0.000 2.347 96 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 96 E C 1.918 178.529 176.600 0.019 0.000 1.008 96 E CA 0.517 56.923 56.400 0.011 0.000 0.852 96 E CB -0.147 29.565 29.700 0.019 0.000 0.783 96 E HN 0.552 nan 8.360 nan 0.000 0.505 97 L N -0.108 121.133 121.223 0.030 0.000 2.253 97 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 97 L C 2.535 179.393 176.870 -0.020 0.000 1.078 97 L CA 0.284 55.164 54.840 0.068 0.000 0.805 97 L CB -0.185 41.933 42.059 0.097 0.000 0.963 97 L HN -0.045 nan 8.230 nan 0.000 0.459 98 R N 1.250 121.733 120.500 -0.028 0.000 2.091 98 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 98 R C 2.321 178.554 176.300 -0.111 0.000 1.136 98 R CA 1.856 57.922 56.100 -0.056 0.000 0.959 98 R CB -0.362 29.920 30.300 -0.031 0.000 0.856 98 R HN 0.451 nan 8.270 nan 0.000 0.437 99 K N 0.519 120.861 120.400 -0.097 0.000 2.032 99 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 99 K C 2.095 178.574 176.600 -0.202 0.000 1.048 99 K CA 1.730 57.949 56.287 -0.113 0.000 0.927 99 K CB -0.372 32.085 32.500 -0.072 0.000 0.712 99 K HN 0.088 nan 8.250 nan 0.000 0.441 100 A N 1.114 123.757 122.820 -0.295 0.000 2.015 100 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 100 A C 1.752 178.789 177.584 -0.911 0.000 1.163 100 A CA 1.224 52.887 52.037 -0.623 0.000 0.646 100 A CB -0.896 17.657 19.000 -0.744 0.000 0.806 100 A HN 0.757 nan 8.150 nan 0.000 0.448 101 G N -2.690 105.754 108.800 -0.594 0.000 2.204 101 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 101 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 101 G C 0.202 174.929 174.900 -0.288 0.000 1.062 101 G CA 0.393 45.270 45.100 -0.372 0.000 0.798 101 G HN 0.358 nan 8.290 nan 0.000 0.496 102 F N -0.139 119.818 119.950 0.011 0.000 2.437 102 F HA 0.160 4.687 4.527 -0.000 0.000 0.288 102 F C 2.528 178.363 175.800 0.059 0.000 1.085 102 F CA 0.890 58.905 58.000 0.025 0.000 1.430 102 F CB -0.585 38.406 39.000 -0.014 0.000 1.120 102 F HN 0.404 nan 8.300 nan 0.000 0.556 103 V N -2.208 117.809 119.914 0.173 0.000 3.383 103 V HA 0.005 4.125 4.120 -0.000 0.000 0.272 103 V C 0.258 176.482 176.094 0.216 0.000 1.181 103 V CA 0.804 63.165 62.300 0.101 0.000 1.171 103 V CB -1.990 29.857 31.823 0.041 0.000 0.800 103 V HN 0.183 nan 8.190 nan 0.000 0.515 104 T N 2.733 117.413 114.554 0.210 0.000 2.853 104 T HA 0.327 4.677 4.350 -0.000 0.000 0.317 104 T C 0.095 174.844 174.700 0.081 0.000 1.059 104 T CA -0.367 61.811 62.100 0.131 0.000 0.954 104 T CB 0.726 69.625 68.868 0.051 0.000 0.994 104 T HN 0.291 nan 8.240 nan 0.000 0.479 105 R N 4.091 124.575 120.500 -0.028 0.000 2.474 105 R HA -0.012 4.328 4.340 -0.000 0.000 0.339 105 R C -0.280 175.955 176.300 -0.108 0.000 1.033 105 R CA -0.255 55.700 56.100 -0.243 0.000 0.997 105 R CB -0.268 29.852 30.300 -0.299 0.000 0.963 105 R HN 0.647 nan 8.270 nan 0.000 0.438 106 D N 2.845 123.197 120.400 -0.080 0.000 2.455 106 D HA 0.016 4.656 4.640 -0.000 0.000 0.234 106 D C 0.026 176.294 176.300 -0.053 0.000 1.224 106 D CA -0.224 53.749 54.000 -0.046 0.000 0.999 106 D CB 0.632 41.419 40.800 -0.023 0.000 1.072 106 D HN 0.288 nan 8.370 nan 0.000 0.514 107 A N 3.907 126.698 122.820 -0.050 0.000 3.029 107 A HA 0.058 4.378 4.320 -0.000 0.000 0.251 107 A C 0.585 178.152 177.584 -0.029 0.000 1.749 107 A CA -0.609 51.402 52.037 -0.043 0.000 1.386 107 A CB -0.522 18.455 19.000 -0.039 0.000 1.043 107 A HN 0.410 nan 8.150 nan 0.000 0.638 108 R N 1.107 121.591 120.500 -0.027 0.000 3.235 108 R HA 0.152 4.492 4.340 -0.000 0.000 0.232 108 R C 0.432 176.722 176.300 -0.017 0.000 1.475 108 R CA -0.110 55.978 56.100 -0.019 0.000 1.405 108 R CB 0.144 30.434 30.300 -0.017 0.000 1.266 108 R HN 0.808 nan 8.270 nan 0.000 0.650 109 Q N 1.017 120.808 119.800 -0.015 0.000 2.272 109 Q HA 0.265 4.604 4.340 -0.000 0.000 0.192 109 Q C 0.099 176.094 176.000 -0.008 0.000 1.059 109 Q CA -0.665 55.131 55.803 -0.011 0.000 1.084 109 Q CB 0.953 29.685 28.738 -0.010 0.000 1.139 109 Q HN 0.340 nan 8.270 nan 0.000 0.593 110 V N -0.919 118.992 119.914 -0.005 0.000 3.036 110 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 110 V C -0.540 175.552 176.094 -0.003 0.000 1.070 110 V CA -0.791 61.508 62.300 -0.003 0.000 1.056 110 V CB 1.439 33.262 31.823 -0.001 0.000 1.084 110 V HN 0.727 nan 8.190 nan 0.000 0.471 111 E N 1.705 121.904 120.200 -0.002 0.000 2.146 111 E HA 0.378 4.728 4.350 -0.000 0.000 0.282 111 E C 0.137 176.736 176.600 -0.001 0.000 0.989 111 E CA -0.532 55.867 56.400 -0.002 0.000 0.799 111 E CB 0.883 30.582 29.700 -0.003 0.000 1.088 111 E HN 0.808 nan 8.360 nan 0.000 0.397 112 R N 3.168 123.667 120.500 -0.001 0.000 2.585 112 R HA 0.051 4.391 4.340 -0.000 0.000 0.275 112 R C 0.103 176.403 176.300 -0.001 0.000 1.018 112 R CA -0.252 55.847 56.100 -0.001 0.000 1.072 112 R CB 0.489 30.789 30.300 -0.001 0.000 0.953 112 R HN 0.262 nan 8.270 nan 0.000 0.419 113 K N 2.837 123.238 120.400 0.000 0.000 2.436 113 K HA -0.003 4.317 4.320 -0.000 0.000 0.275 113 K C -0.731 175.869 176.600 -0.001 0.000 0.999 113 K CA 0.304 56.591 56.287 0.000 0.000 0.980 113 K CB 0.561 33.062 32.500 0.002 0.000 0.919 113 K HN 0.616 nan 8.250 nan 0.000 0.484 114 K N 1.873 122.272 120.400 -0.002 0.000 2.328 114 K HA 0.230 4.550 4.320 -0.000 0.000 0.246 114 K C -1.142 175.456 176.600 -0.004 0.000 0.955 114 K CA -0.948 55.337 56.287 -0.004 0.000 0.817 114 K CB 2.251 34.747 32.500 -0.006 0.000 1.208 114 K HN 0.341 nan 8.250 nan 0.000 0.432 115 V N 2.166 122.077 119.914 -0.005 0.000 2.421 115 V HA 0.335 4.455 4.120 -0.000 0.000 0.271 115 V C 0.775 176.864 176.094 -0.008 0.000 1.031 115 V CA 1.924 64.221 62.300 -0.006 0.000 1.032 115 V CB -0.540 31.279 31.823 -0.006 0.000 1.009 115 V HN 1.028 nan 8.190 nan 0.000 0.477 116 G N 4.885 113.681 108.800 -0.007 0.000 2.253 116 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.209 116 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.209 116 G C -0.059 174.835 174.900 -0.009 0.000 0.997 116 G CA 0.037 45.131 45.100 -0.010 0.000 0.640 116 G HN 0.839 nan 8.290 nan 0.000 0.496 117 L N -0.066 121.153 121.223 -0.006 0.000 2.358 117 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 117 L C 1.741 178.612 176.870 0.001 0.000 1.032 117 L CA -1.117 53.721 54.840 -0.003 0.000 0.805 117 L CB 1.059 43.115 42.059 -0.004 0.000 1.253 117 L HN -0.028 nan 8.230 nan 0.000 0.452 118 R N 0.943 121.446 120.500 0.004 0.000 2.276 118 R HA 0.033 4.373 4.340 -0.000 0.000 0.196 118 R C -0.242 176.061 176.300 0.005 0.000 0.961 118 R CA 0.453 56.556 56.100 0.006 0.000 1.024 118 R CB 0.147 30.453 30.300 0.009 0.000 0.940 118 R HN 0.565 nan 8.270 nan 0.000 0.480 119 K N -2.251 118.152 120.400 0.004 0.000 2.938 119 K HA 0.269 4.589 4.320 -0.000 0.000 0.222 119 K C -0.095 176.506 176.600 0.002 0.000 1.423 119 K CA 0.310 56.599 56.287 0.003 0.000 0.796 119 K CB 0.180 32.683 32.500 0.005 0.000 1.293 119 K HN -0.036 nan 8.250 nan 0.000 0.501 120 A N 0.808 123.628 122.820 0.000 0.000 3.870 120 A HA -0.308 4.012 4.320 -0.000 0.000 0.246 120 A C 1.408 178.991 177.584 -0.002 0.000 0.669 120 A CA 1.758 53.794 52.037 -0.001 0.000 1.221 120 A CB -1.058 17.942 19.000 -0.001 0.000 1.199 120 A HN 0.629 nan 8.150 nan 0.000 0.685 121 R N -2.518 117.982 120.500 -0.001 0.000 2.769 121 R HA 0.135 4.474 4.340 -0.000 0.000 0.191 121 R C 0.719 177.020 176.300 0.002 0.000 0.881 121 R CA 0.370 56.469 56.100 -0.000 0.000 1.133 121 R CB -0.250 30.050 30.300 0.000 0.000 1.607 121 R HN 0.459 nan 8.270 nan 0.000 0.613 122 R N 2.871 123.374 120.500 0.005 0.000 2.507 122 R HA 0.004 4.344 4.340 -0.000 0.000 0.341 122 R C -0.389 175.917 176.300 0.010 0.000 0.960 122 R CA 0.310 56.416 56.100 0.009 0.000 1.032 122 R CB -0.239 30.067 30.300 0.010 0.000 0.933 122 R HN -0.184 nan 8.270 nan 0.000 0.418 123 R N 5.403 125.911 120.500 0.013 0.000 2.312 123 R HA 0.419 4.758 4.340 -0.000 0.000 0.311 123 R C -2.080 174.239 176.300 0.031 0.000 1.004 123 R CA -1.919 54.189 56.100 0.013 0.000 0.902 123 R CB 0.703 31.006 30.300 0.005 0.000 1.073 123 R HN 0.500 nan 8.270 nan 0.000 0.457 124 P HA 0.019 nan 4.420 nan 0.000 0.271 124 P C -0.814 176.540 177.300 0.090 0.000 1.238 124 P CA -0.252 62.877 63.100 0.049 0.000 0.794 124 P CB 0.541 32.265 31.700 0.040 0.000 0.959 125 Q N 0.045 119.906 119.800 0.102 0.000 2.407 125 Q HA 0.477 4.817 4.340 -0.000 0.000 0.214 125 Q C -0.147 176.011 176.000 0.262 0.000 1.043 125 Q CA 0.160 56.056 55.803 0.155 0.000 0.983 125 Q CB 0.162 28.945 28.738 0.074 0.000 1.211 125 Q HN 0.581 nan 8.270 nan 0.000 0.564 126 F N -2.501 117.449 119.950 0.000 0.000 2.481 126 F HA 0.419 4.946 4.527 -0.000 0.000 0.386 126 F C -0.274 175.526 175.800 0.000 0.000 1.454 126 F CA -0.726 57.274 58.000 0.000 0.000 1.092 126 F CB -0.078 38.922 39.000 0.000 0.000 1.346 126 F HN 0.463 nan 8.300 nan 0.000 0.511 127 S N 0.455 116.005 115.700 -0.249 0.000 2.618 127 S HA 0.298 4.768 4.470 -0.000 0.000 0.254 127 S C 1.166 175.653 174.600 -0.188 0.000 1.284 127 S CA 0.561 58.585 58.200 -0.293 0.000 0.975 127 S CB 0.897 63.999 63.200 -0.162 0.000 1.022 127 S HN 0.703 nan 8.310 nan 0.000 0.571 128 K N -0.849 119.467 120.400 -0.141 0.000 3.596 128 K HA -0.239 4.081 4.320 -0.000 0.000 0.295 128 K C 0.103 176.648 176.600 -0.091 0.000 1.230 128 K CA 1.694 57.929 56.287 -0.087 0.000 1.029 128 K CB -1.418 31.054 32.500 -0.046 0.000 1.303 128 K HN 0.864 nan 8.250 nan 0.000 0.442 129 R N 0.000 120.402 120.500 -0.164 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 129 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535