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 3e1c_1_W 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 0.000 175.490 175.510 -0.034 0.000 1.280 3 N CA 0.000 53.060 53.050 0.016 0.000 0.885 3 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 4 Q N -0.658 118.976 119.800 -0.276 0.000 2.451 4 Q HA 0.518 4.858 4.340 -0.000 0.000 0.281 4 Q C -1.753 173.848 176.000 -0.665 0.000 1.099 4 Q CA -0.768 54.900 55.803 -0.225 0.000 0.806 4 Q CB 2.799 31.520 28.738 -0.028 0.000 1.419 4 Q HN 0.240 nan 8.270 nan 0.000 0.427 5 Y N -0.139 120.272 120.300 0.185 0.000 2.571 5 Y HA 0.592 5.142 4.550 -0.000 0.000 0.341 5 Y C -1.301 174.711 175.900 0.187 0.000 1.076 5 Y CA -0.953 57.252 58.100 0.176 0.000 1.029 5 Y CB 1.699 40.236 38.460 0.129 0.000 1.308 5 Y HN 0.641 nan 8.280 nan 0.000 0.461 6 Y N 0.070 120.452 120.300 0.137 0.000 2.581 6 Y HA 0.847 5.397 4.550 -0.000 0.000 0.337 6 Y C -0.765 175.101 175.900 -0.057 0.000 1.108 6 Y CA -0.887 57.208 58.100 -0.007 0.000 1.033 6 Y CB 2.246 40.676 38.460 -0.049 0.000 1.318 6 Y HN 0.813 nan 8.280 nan 0.000 0.459 7 G N 1.146 109.123 108.800 -1.373 0.000 2.600 7 G HA2 0.607 4.567 3.960 -0.000 0.000 0.293 7 G HA3 0.607 4.567 3.960 -0.000 0.000 0.293 7 G C -1.827 172.472 174.900 -1.002 0.000 1.408 7 G CA -0.787 43.733 45.100 -0.966 0.000 0.782 7 G HN 0.662 nan 8.290 nan 0.000 0.482 8 T N -1.133 113.175 114.554 -0.411 0.000 2.903 8 T HA 0.804 5.154 4.350 -0.000 0.000 0.299 8 T C -0.037 174.651 174.700 -0.020 0.000 1.093 8 T CA -0.126 61.873 62.100 -0.168 0.000 1.002 8 T CB 2.037 70.889 68.868 -0.026 0.000 1.127 8 T HN 1.248 nan 8.240 nan 0.000 0.488 9 G N 0.411 109.223 108.800 0.019 0.000 2.658 9 G HA2 0.728 4.688 3.960 -0.000 0.000 0.292 9 G HA3 0.728 4.688 3.960 -0.000 0.000 0.292 9 G C -1.637 173.288 174.900 0.043 0.000 1.320 9 G CA -1.027 44.128 45.100 0.092 0.000 0.933 9 G HN 0.520 nan 8.290 nan 0.000 0.476 10 R N 0.030 120.539 120.500 0.015 0.000 2.575 10 R HA 0.563 4.903 4.340 -0.000 0.000 0.292 10 R C -0.566 175.720 176.300 -0.023 0.000 1.246 10 R CA -0.563 55.533 56.100 -0.006 0.000 0.973 10 R CB 1.870 32.161 30.300 -0.016 0.000 1.187 10 R HN 0.502 nan 8.270 nan 0.000 0.478 11 R N 1.914 122.411 120.500 -0.005 0.000 2.542 11 R HA 0.180 4.520 4.340 -0.000 0.000 0.284 11 R C -0.807 175.498 176.300 0.008 0.000 1.167 11 R CA -0.688 55.407 56.100 -0.008 0.000 1.000 11 R CB 0.838 31.132 30.300 -0.011 0.000 1.229 11 R HN 0.493 nan 8.270 nan 0.000 0.416 12 K N 2.006 122.409 120.400 0.004 0.000 3.602 12 K HA -0.193 4.127 4.320 -0.000 0.000 0.274 12 K C -0.330 176.284 176.600 0.023 0.000 0.864 12 K CA 1.127 57.420 56.287 0.010 0.000 0.682 12 K CB -0.957 31.547 32.500 0.007 0.000 1.576 12 K HN 0.574 nan 8.250 nan 0.000 0.447 13 S N -0.779 114.936 115.700 0.024 0.000 2.666 13 S HA 0.005 4.475 4.470 -0.000 0.000 0.239 13 S C 0.504 175.117 174.600 0.021 0.000 1.031 13 S CA 0.027 58.237 58.200 0.017 0.000 1.015 13 S CB 0.658 63.866 63.200 0.013 0.000 0.981 13 S HN 0.603 nan 8.310 nan 0.000 0.547 14 S N 1.671 117.391 115.700 0.034 0.000 2.600 14 S HA 0.628 5.098 4.470 -0.000 0.000 0.265 14 S C 0.607 175.225 174.600 0.031 0.000 1.325 14 S CA 0.211 58.434 58.200 0.039 0.000 1.002 14 S CB 0.930 64.166 63.200 0.060 0.000 0.921 14 S HN 1.312 nan 8.310 nan 0.000 0.554 15 A N -0.608 122.229 122.820 0.028 0.000 3.952 15 A HA 0.396 4.716 4.320 -0.000 0.000 0.215 15 A C 0.127 177.727 177.584 0.027 0.000 1.243 15 A CA -0.041 52.013 52.037 0.029 0.000 0.859 15 A CB -2.042 16.976 19.000 0.030 0.000 0.970 15 A HN 2.225 nan 8.150 nan 0.000 0.538 16 A N -0.036 122.793 122.820 0.014 0.000 2.454 16 A HA 0.982 5.302 4.320 -0.000 0.000 0.302 16 A C -0.048 177.508 177.584 -0.046 0.000 1.079 16 A CA -0.132 51.900 52.037 -0.009 0.000 0.731 16 A CB 1.050 20.049 19.000 -0.002 0.000 1.299 16 A HN 1.767 nan 8.150 nan 0.000 0.413 17 R N -0.355 120.100 120.500 -0.075 0.000 2.888 17 R HA 0.898 5.238 4.340 -0.000 0.000 0.266 17 R C -1.481 174.688 176.300 -0.218 0.000 1.020 17 R CA -0.824 55.168 56.100 -0.181 0.000 0.963 17 R CB 1.997 32.240 30.300 -0.096 0.000 1.197 17 R HN 0.965 nan 8.270 nan 0.000 0.481 18 V N 1.921 121.593 119.914 -0.404 0.000 2.817 18 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 18 V C -1.985 173.968 176.094 -0.235 0.000 1.151 18 V CA -0.692 61.472 62.300 -0.227 0.000 0.929 18 V CB 1.808 33.532 31.823 -0.165 0.000 1.030 18 V HN 0.741 nan 8.190 nan 0.000 0.427 19 F N 6.477 126.499 119.950 0.119 0.000 2.449 19 F HA 0.608 5.135 4.527 -0.000 0.000 0.342 19 F C 0.369 176.245 175.800 0.127 0.000 1.127 19 F CA -0.669 57.452 58.000 0.202 0.000 0.975 19 F CB 1.664 40.829 39.000 0.275 0.000 1.146 19 F HN 0.265 nan 8.300 nan 0.000 0.444 20 I N 4.057 124.794 120.570 0.279 0.000 2.474 20 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 20 I C -0.054 176.171 176.117 0.180 0.000 1.048 20 I CA -0.106 61.299 61.300 0.175 0.000 1.383 20 I CB 1.135 39.205 38.000 0.117 0.000 1.412 20 I HN 0.638 nan 8.210 nan 0.000 0.531 21 K N 6.456 126.923 120.400 0.111 0.000 2.466 21 K HA 0.502 4.822 4.320 -0.000 0.000 0.260 21 K C -2.657 173.976 176.600 0.055 0.000 1.011 21 K CA -1.629 54.702 56.287 0.074 0.000 0.871 21 K CB 2.340 34.869 32.500 0.049 0.000 1.404 21 K HN 0.251 nan 8.250 nan 0.000 0.450 22 P HA 0.121 nan 4.420 nan 0.000 0.287 22 P C 0.026 177.345 177.300 0.032 0.000 1.307 22 P CA 0.284 63.415 63.100 0.052 0.000 0.777 22 P CB 0.655 32.384 31.700 0.049 0.000 0.883 23 G N 4.147 112.967 108.800 0.032 0.000 2.907 23 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 23 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 23 G C 0.463 175.372 174.900 0.015 0.000 1.448 23 G CA 0.218 45.331 45.100 0.022 0.000 0.911 23 G HN 0.657 nan 8.290 nan 0.000 0.553 24 N N -1.372 117.335 118.700 0.013 0.000 2.967 24 N HA -0.275 4.465 4.740 -0.000 0.000 0.218 24 N C 1.827 177.344 175.510 0.012 0.000 0.870 24 N CA 3.056 56.113 53.050 0.012 0.000 1.030 24 N CB -1.214 37.280 38.487 0.012 0.000 1.027 24 N HN 2.683 nan 8.380 nan 0.000 0.603 25 G N 0.269 109.075 108.800 0.010 0.000 2.179 25 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 25 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 25 G C 0.081 174.987 174.900 0.010 0.000 0.977 25 G CA 1.191 46.293 45.100 0.004 0.000 0.641 25 G HN 0.499 nan 8.290 nan 0.000 0.533 26 K N -0.314 120.099 120.400 0.023 0.000 2.107 26 K HA 0.654 4.974 4.320 -0.000 0.000 0.251 26 K C 0.076 176.701 176.600 0.041 0.000 1.012 26 K CA -0.351 55.956 56.287 0.032 0.000 0.920 26 K CB 1.031 33.556 32.500 0.042 0.000 1.033 26 K HN 0.204 nan 8.250 nan 0.000 0.478 27 I N 1.647 122.242 120.570 0.041 0.000 2.464 27 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 27 I C -1.001 175.135 176.117 0.032 0.000 1.040 27 I CA -0.690 60.631 61.300 0.035 0.000 1.153 27 I CB 1.560 39.573 38.000 0.022 0.000 1.274 27 I HN 0.102 nan 8.210 nan 0.000 0.469 28 V N 7.391 127.322 119.914 0.028 0.000 2.304 28 V HA 0.388 4.508 4.120 -0.000 0.000 0.278 28 V C 0.216 176.181 176.094 -0.215 0.000 1.018 28 V CA -0.346 61.955 62.300 0.002 0.000 0.814 28 V CB 1.301 33.224 31.823 0.167 0.000 1.021 28 V HN 0.486 nan 8.190 nan 0.000 0.440 29 I N 5.607 126.060 120.570 -0.196 0.000 2.281 29 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 29 I C 1.365 177.345 176.117 -0.228 0.000 1.085 29 I CA 0.060 61.180 61.300 -0.300 0.000 1.257 29 I CB 0.060 37.852 38.000 -0.347 0.000 1.430 29 I HN 0.733 nan 8.210 nan 0.000 0.489 30 N N 4.598 123.092 118.700 -0.345 0.000 2.502 30 N HA -0.357 4.383 4.740 -0.000 0.000 0.217 30 N C 1.015 176.562 175.510 0.061 0.000 0.320 30 N CA 2.560 55.535 53.050 -0.125 0.000 4.005 30 N CB -0.254 38.200 38.487 -0.055 0.000 0.857 30 N HN 0.711 nan 8.380 nan 0.000 0.254 31 Q N 0.816 120.644 119.800 0.047 0.000 1.932 31 Q HA 0.420 4.760 4.340 -0.000 0.000 0.191 31 Q C -0.672 175.363 176.000 0.058 0.000 0.777 31 Q CA 0.030 55.882 55.803 0.081 0.000 0.953 31 Q CB 0.674 29.454 28.738 0.070 0.000 1.231 31 Q HN 0.479 nan 8.270 nan 0.000 0.418 32 R N -0.894 119.629 120.500 0.040 0.000 2.855 32 R HA 0.718 5.058 4.340 -0.000 0.000 0.266 32 R C -0.708 175.619 176.300 0.045 0.000 1.034 32 R CA -0.860 55.270 56.100 0.049 0.000 0.944 32 R CB 1.929 32.267 30.300 0.064 0.000 1.219 32 R HN -0.017 nan 8.270 nan 0.000 0.474 33 S N 0.864 116.601 115.700 0.061 0.000 2.652 33 S HA 0.105 4.575 4.470 -0.000 0.000 0.270 33 S C 1.143 175.808 174.600 0.108 0.000 1.243 33 S CA -0.549 57.693 58.200 0.069 0.000 0.999 33 S CB 1.085 64.324 63.200 0.065 0.000 0.973 33 S HN 0.524 nan 8.310 nan 0.000 0.544 34 L N 2.231 123.528 121.223 0.124 0.000 2.013 34 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 34 L C 2.038 179.074 176.870 0.276 0.000 1.073 34 L CA 1.986 56.956 54.840 0.218 0.000 0.753 34 L CB -0.602 41.545 42.059 0.147 0.000 0.890 34 L HN 0.794 nan 8.230 nan 0.000 0.432 35 E N -1.072 119.231 120.200 0.172 0.000 2.267 35 E HA -0.255 4.094 4.350 -0.000 0.000 0.197 35 E C 1.986 178.656 176.600 0.117 0.000 0.998 35 E CA 1.230 57.713 56.400 0.140 0.000 0.830 35 E CB -0.056 29.698 29.700 0.090 0.000 0.751 35 E HN 0.701 nan 8.360 nan 0.000 0.491 36 Q N -1.347 118.520 119.800 0.112 0.000 2.424 36 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 36 Q C 1.004 177.018 176.000 0.023 0.000 0.933 36 Q CA 0.598 56.441 55.803 0.067 0.000 0.929 36 Q CB 0.284 29.060 28.738 0.063 0.000 1.037 36 Q HN 0.365 nan 8.270 nan 0.000 0.511 37 Y N -1.653 118.601 120.300 -0.076 0.000 2.585 37 Y HA 0.206 4.756 4.550 -0.000 0.000 0.272 37 Y C 0.280 175.836 175.900 -0.573 0.000 1.119 37 Y CA -0.169 57.754 58.100 -0.296 0.000 1.255 37 Y CB 1.078 39.383 38.460 -0.258 0.000 1.284 37 Y HN -0.083 nan 8.280 nan 0.000 0.499 38 F N -0.307 119.698 119.950 0.092 0.000 2.841 38 F HA 0.365 4.891 4.527 -0.000 0.000 0.358 38 F C 1.715 177.528 175.800 0.022 0.000 1.261 38 F CA -0.011 58.018 58.000 0.049 0.000 1.233 38 F CB 0.456 39.519 39.000 0.105 0.000 1.008 38 F HN 0.061 nan 8.300 nan 0.000 0.507 39 G N 0.506 109.364 108.800 0.096 0.000 2.499 39 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 39 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 39 G C 1.640 176.576 174.900 0.060 0.000 1.109 39 G CA 1.048 46.190 45.100 0.070 0.000 0.749 39 G HN 0.318 nan 8.290 nan 0.000 0.568 40 R N -0.850 119.686 120.500 0.061 0.000 2.507 40 R HA 0.236 4.576 4.340 -0.000 0.000 0.230 40 R C 0.169 176.511 176.300 0.069 0.000 0.897 40 R CA -0.140 55.990 56.100 0.050 0.000 1.006 40 R CB 0.246 30.561 30.300 0.025 0.000 1.341 40 R HN 0.161 nan 8.270 nan 0.000 0.604 41 E N 1.942 122.212 120.200 0.117 0.000 1.774 41 E HA -0.010 4.340 4.350 -0.000 0.000 0.265 41 E C 0.449 177.122 176.600 0.122 0.000 1.207 41 E CA 0.279 56.772 56.400 0.155 0.000 1.054 41 E CB 0.242 30.110 29.700 0.279 0.000 1.074 41 E HN 0.256 nan 8.360 nan 0.000 0.433 42 T N -0.445 114.149 114.554 0.067 0.000 2.858 42 T HA -0.381 3.969 4.350 -0.000 0.000 0.263 42 T C 1.805 176.509 174.700 0.007 0.000 1.072 42 T CA 1.318 63.437 62.100 0.032 0.000 1.141 42 T CB -0.228 68.654 68.868 0.023 0.000 0.821 42 T HN 0.407 nan 8.240 nan 0.000 0.517 43 A N 1.365 124.180 122.820 -0.008 0.000 2.121 43 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 43 A C 2.380 179.894 177.584 -0.117 0.000 1.154 43 A CA 1.292 53.292 52.037 -0.063 0.000 0.679 43 A CB -0.816 18.139 19.000 -0.075 0.000 0.795 43 A HN 0.576 nan 8.150 nan 0.000 0.458 44 R N 0.352 120.779 120.500 -0.121 0.000 2.133 44 R HA -0.257 4.083 4.340 -0.000 0.000 0.247 44 R C 2.200 178.419 176.300 -0.136 0.000 1.151 44 R CA 2.202 58.185 56.100 -0.195 0.000 0.971 44 R CB -0.545 29.732 30.300 -0.040 0.000 0.866 44 R HN 0.765 nan 8.270 nan 0.000 0.447 45 M N 0.049 119.612 119.600 -0.062 0.000 2.149 45 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 45 M C 2.004 178.296 176.300 -0.014 0.000 1.064 45 M CA 2.209 57.492 55.300 -0.028 0.000 1.102 45 M CB -0.808 31.789 32.600 -0.006 0.000 1.369 45 M HN 0.050 nan 8.290 nan 0.000 0.408 46 V N 0.014 119.922 119.914 -0.011 0.000 2.828 46 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 46 V C 2.236 178.396 176.094 0.110 0.000 1.101 46 V CA 1.477 63.826 62.300 0.082 0.000 1.123 46 V CB -1.724 30.116 31.823 0.029 0.000 0.704 46 V HN 0.621 nan 8.190 nan 0.000 0.493 47 V N 0.233 120.142 119.914 -0.009 0.000 3.052 47 V HA 0.122 4.242 4.120 -0.000 0.000 0.254 47 V C 2.464 178.540 176.094 -0.030 0.000 1.100 47 V CA 1.344 63.633 62.300 -0.018 0.000 1.112 47 V CB -0.601 31.175 31.823 -0.079 0.000 0.738 47 V HN 0.690 nan 8.190 nan 0.000 0.469 48 R N 0.025 120.504 120.500 -0.035 0.000 2.279 48 R HA 0.247 4.587 4.340 -0.000 0.000 0.195 48 R C 2.133 178.394 176.300 -0.066 0.000 0.905 48 R CA 0.572 56.643 56.100 -0.048 0.000 1.044 48 R CB -0.623 29.658 30.300 -0.032 0.000 1.056 48 R HN 0.533 nan 8.270 nan 0.000 0.535 49 Q N 2.342 122.109 119.800 -0.055 0.000 1.991 49 Q HA -0.153 4.187 4.340 -0.000 0.000 0.213 49 Q C -0.727 175.163 176.000 -0.184 0.000 1.022 49 Q CA 2.705 58.463 55.803 -0.075 0.000 0.877 49 Q CB -0.894 27.849 28.738 0.008 0.000 0.970 49 Q HN 0.268 nan 8.270 nan 0.000 0.414 50 P HA -0.086 nan 4.420 nan 0.000 0.225 50 P C 0.671 177.827 177.300 -0.239 0.000 1.148 50 P CA 1.035 63.882 63.100 -0.422 0.000 0.779 50 P CB 0.051 31.341 31.700 -0.684 0.000 0.780 51 L N -0.891 120.228 121.223 -0.172 0.000 2.416 51 L HA 0.101 4.441 4.340 -0.000 0.000 0.216 51 L C 2.168 178.984 176.870 -0.090 0.000 1.098 51 L CA 1.022 55.786 54.840 -0.126 0.000 0.840 51 L CB -0.842 41.147 42.059 -0.117 0.000 0.981 51 L HN -0.121 nan 8.230 nan 0.000 0.462 52 E N -0.111 120.040 120.200 -0.081 0.000 2.338 52 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 52 E C 1.958 178.527 176.600 -0.052 0.000 1.007 52 E CA 0.505 56.872 56.400 -0.055 0.000 0.849 52 E CB -0.014 29.659 29.700 -0.044 0.000 0.774 52 E HN 0.281 nan 8.360 nan 0.000 0.506 53 L N 1.144 122.326 121.223 -0.067 0.000 1.955 53 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 53 L C 2.100 178.949 176.870 -0.036 0.000 1.072 53 L CA 1.659 56.467 54.840 -0.054 0.000 0.755 53 L CB -0.595 41.418 42.059 -0.076 0.000 0.888 53 L HN 0.090 nan 8.230 nan 0.000 0.432 54 V N -0.503 119.389 119.914 -0.036 0.000 3.488 54 V HA -0.008 4.112 4.120 -0.000 0.000 0.286 54 V C -0.090 176.003 176.094 -0.002 0.000 1.206 54 V CA 0.188 62.482 62.300 -0.010 0.000 1.238 54 V CB -2.662 29.166 31.823 0.007 0.000 1.004 54 V HN 0.786 nan 8.190 nan 0.000 0.445 55 D N -0.959 119.434 120.400 -0.011 0.000 2.980 55 D HA -0.391 4.249 4.640 -0.000 0.000 0.218 55 D C 0.628 176.925 176.300 -0.006 0.000 1.225 55 D CA 1.072 55.068 54.000 -0.006 0.000 0.804 55 D CB -0.955 39.846 40.800 0.001 0.000 0.906 55 D HN 0.661 nan 8.370 nan 0.000 0.396 56 M N 0.685 120.270 119.600 -0.023 0.000 2.149 56 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 56 M C 2.196 178.486 176.300 -0.016 0.000 1.064 56 M CA 1.751 57.031 55.300 -0.033 0.000 1.102 56 M CB -0.130 32.440 32.600 -0.050 0.000 1.369 56 M HN 0.318 nan 8.290 nan 0.000 0.408 57 V N 0.642 120.552 119.914 -0.008 0.000 2.380 57 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 57 V C 1.644 177.741 176.094 0.005 0.000 1.063 57 V CA 2.114 64.413 62.300 -0.001 0.000 1.055 57 V CB -0.433 31.390 31.823 -0.000 0.000 0.657 57 V HN 0.561 nan 8.190 nan 0.000 0.455 58 E N -1.334 118.871 120.200 0.008 0.000 2.526 58 E HA 0.118 4.468 4.350 -0.000 0.000 0.208 58 E C 1.477 178.091 176.600 0.023 0.000 0.997 58 E CA 0.070 56.479 56.400 0.014 0.000 0.961 58 E CB 0.909 30.618 29.700 0.015 0.000 1.030 58 E HN 0.644 nan 8.360 nan 0.000 0.483 59 K N -0.423 119.989 120.400 0.021 0.000 2.418 59 K HA 0.137 4.457 4.320 -0.000 0.000 0.208 59 K C 0.281 176.895 176.600 0.024 0.000 1.261 59 K CA 0.034 56.346 56.287 0.041 0.000 0.874 59 K CB 0.577 33.109 32.500 0.054 0.000 1.451 59 K HN -0.108 nan 8.250 nan 0.000 0.466 60 L N 1.077 122.283 121.223 -0.029 0.000 2.397 60 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 60 L C -0.705 176.154 176.870 -0.018 0.000 1.040 60 L CA -0.241 54.559 54.840 -0.066 0.000 0.800 60 L CB 1.164 43.123 42.059 -0.166 0.000 1.324 60 L HN 0.110 nan 8.230 nan 0.000 0.469 61 D N -0.167 120.231 120.400 -0.004 0.000 2.886 61 D HA 0.468 5.108 4.640 -0.000 0.000 0.216 61 D C -1.836 174.497 176.300 0.055 0.000 1.256 61 D CA -0.249 53.767 54.000 0.026 0.000 0.844 61 D CB 1.946 42.766 40.800 0.034 0.000 1.669 61 D HN 0.201 nan 8.370 nan 0.000 0.513 62 L N 3.659 124.926 121.223 0.072 0.000 2.319 62 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 62 L C -1.322 175.649 176.870 0.168 0.000 1.005 62 L CA -0.624 54.276 54.840 0.100 0.000 0.828 62 L CB 1.283 43.366 42.059 0.040 0.000 1.227 62 L HN 0.361 nan 8.230 nan 0.000 0.415 63 Y N 4.693 125.058 120.300 0.109 0.000 2.409 63 Y HA 0.791 5.341 4.550 -0.000 0.000 0.343 63 Y C -0.928 175.107 175.900 0.225 0.000 0.973 63 Y CA -0.742 57.434 58.100 0.126 0.000 1.064 63 Y CB 1.364 39.860 38.460 0.061 0.000 1.207 63 Y HN 0.462 nan 8.280 nan 0.000 0.452 64 I N 4.365 124.682 120.570 -0.422 0.000 2.730 64 I HA 0.621 4.791 4.170 -0.000 0.000 0.298 64 I C -1.053 174.861 176.117 -0.338 0.000 1.089 64 I CA -0.627 60.535 61.300 -0.230 0.000 1.041 64 I CB 2.838 40.720 38.000 -0.197 0.000 1.235 64 I HN 0.735 nan 8.210 nan 0.000 0.423 65 T N 1.444 115.926 114.554 -0.119 0.000 2.889 65 T HA 0.778 5.128 4.350 -0.000 0.000 0.315 65 T C -1.115 173.561 174.700 -0.040 0.000 1.291 65 T CA -0.800 61.251 62.100 -0.081 0.000 1.028 65 T CB 1.746 70.643 68.868 0.048 0.000 1.235 65 T HN 0.268 nan 8.240 nan 0.000 0.491 66 V N 1.312 121.206 119.914 -0.033 0.000 2.760 66 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 66 V C 0.375 176.490 176.094 0.034 0.000 1.077 66 V CA -0.917 61.380 62.300 -0.005 0.000 0.910 66 V CB 2.089 33.898 31.823 -0.023 0.000 1.008 66 V HN 1.089 nan 8.190 nan 0.000 0.424 67 K N 1.511 121.935 120.400 0.040 0.000 2.477 67 K HA 0.425 4.745 4.320 -0.000 0.000 0.208 67 K C 0.745 177.369 176.600 0.039 0.000 1.117 67 K CA 0.659 56.971 56.287 0.041 0.000 1.039 67 K CB 1.058 33.582 32.500 0.040 0.000 0.937 67 K HN 1.043 nan 8.250 nan 0.000 0.570 68 G N -0.120 108.708 108.800 0.046 0.000 5.569 68 G HA2 0.251 4.211 3.960 -0.000 0.000 0.192 68 G HA3 0.251 4.211 3.960 -0.000 0.000 0.192 68 G C 0.547 175.479 174.900 0.053 0.000 0.708 68 G CA 0.007 45.131 45.100 0.041 0.000 0.628 68 G HN 0.306 nan 8.290 nan 0.000 0.345 69 G N 1.189 110.040 108.800 0.084 0.000 2.740 69 G HA2 0.085 4.045 3.960 -0.000 0.000 0.365 69 G HA3 0.085 4.045 3.960 -0.000 0.000 0.365 69 G C 1.604 176.572 174.900 0.114 0.000 1.135 69 G CA 2.405 47.581 45.100 0.126 0.000 0.948 69 G HN 2.265 nan 8.290 nan 0.000 0.629 70 G N -0.740 108.096 108.800 0.061 0.000 2.256 70 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.272 70 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.272 70 G C 1.007 175.969 174.900 0.104 0.000 1.076 70 G CA 0.907 46.045 45.100 0.064 0.000 0.882 70 G HN 2.085 nan 8.290 nan 0.000 0.497 71 I N -0.305 120.326 120.570 0.102 0.000 2.151 71 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 71 I C 2.504 178.794 176.117 0.289 0.000 1.080 71 I CA 2.935 64.385 61.300 0.250 0.000 1.339 71 I CB -1.995 36.073 38.000 0.113 0.000 1.039 71 I HN 0.871 nan 8.210 nan 0.000 0.409 72 S N 1.114 116.906 115.700 0.154 0.000 2.440 72 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 72 S C 2.024 176.665 174.600 0.069 0.000 1.014 72 S CA 1.206 59.464 58.200 0.096 0.000 0.980 72 S CB -1.327 61.905 63.200 0.054 0.000 0.775 72 S HN 0.701 nan 8.310 nan 0.000 0.499 73 G N 0.162 109.007 108.800 0.075 0.000 2.673 73 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 73 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 73 G C 1.287 176.227 174.900 0.066 0.000 1.128 73 G CA 0.359 45.489 45.100 0.050 0.000 0.805 73 G HN 0.528 nan 8.290 nan 0.000 0.526 74 Q N 0.480 120.354 119.800 0.123 0.000 2.133 74 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 74 Q C 2.664 178.722 176.000 0.096 0.000 0.991 74 Q CA 1.745 57.639 55.803 0.152 0.000 0.867 74 Q CB -0.325 28.592 28.738 0.298 0.000 0.911 74 Q HN 0.386 nan 8.270 nan 0.000 0.417 75 A N -0.310 122.542 122.820 0.053 0.000 2.093 75 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 75 A C 1.938 179.498 177.584 -0.041 0.000 1.162 75 A CA 1.839 53.846 52.037 -0.049 0.000 0.655 75 A CB -0.719 18.235 19.000 -0.076 0.000 0.805 75 A HN 0.611 nan 8.150 nan 0.000 0.461 76 G N -2.226 106.564 108.800 -0.016 0.000 2.748 76 G HA2 0.318 4.278 3.960 -0.000 0.000 0.204 76 G HA3 0.318 4.278 3.960 -0.000 0.000 0.204 76 G C 1.524 176.434 174.900 0.018 0.000 1.095 76 G CA 0.850 45.939 45.100 -0.018 0.000 0.775 76 G HN 0.681 nan 8.290 nan 0.000 0.531 77 A N 1.078 123.914 122.820 0.027 0.000 1.940 77 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 77 A C 2.257 179.869 177.584 0.047 0.000 1.176 77 A CA 1.624 53.687 52.037 0.043 0.000 0.631 77 A CB -0.322 18.701 19.000 0.039 0.000 0.814 77 A HN 0.394 nan 8.150 nan 0.000 0.446 78 I N -0.682 119.902 120.570 0.024 0.000 2.252 78 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 78 I C 2.335 178.463 176.117 0.018 0.000 1.102 78 I CA 1.511 62.810 61.300 -0.001 0.000 1.385 78 I CB -0.407 37.588 38.000 -0.007 0.000 1.064 78 I HN 0.360 nan 8.210 nan 0.000 0.414 79 R N -0.571 119.962 120.500 0.054 0.000 2.143 79 R HA -0.340 4.000 4.340 -0.000 0.000 0.239 79 R C 2.543 178.912 176.300 0.115 0.000 1.126 79 R CA 2.450 58.617 56.100 0.112 0.000 0.927 79 R CB -0.732 29.597 30.300 0.049 0.000 0.860 79 R HN 0.517 nan 8.270 nan 0.000 0.433 80 H N -0.791 118.280 119.070 0.003 0.000 2.319 80 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 80 H C 1.804 177.110 175.328 -0.036 0.000 1.092 80 H CA 2.164 58.206 56.048 -0.009 0.000 1.302 80 H CB -0.743 29.006 29.762 -0.022 0.000 1.373 80 H HN 0.412 nan 8.280 nan 0.000 0.497 81 G N 0.421 109.141 108.800 -0.133 0.000 2.511 81 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 81 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 81 G C 1.752 176.519 174.900 -0.221 0.000 1.218 81 G CA 0.979 45.942 45.100 -0.228 0.000 0.788 81 G HN 0.464 nan 8.290 nan 0.000 0.560 82 I N 0.892 121.381 120.570 -0.133 0.000 2.361 82 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 82 I C 2.838 178.902 176.117 -0.087 0.000 1.133 82 I CA 1.635 62.875 61.300 -0.100 0.000 1.413 82 I CB -0.464 37.498 38.000 -0.063 0.000 1.073 82 I HN 0.133 nan 8.210 nan 0.000 0.424 83 T N 0.560 115.070 114.554 -0.072 0.000 2.652 83 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 83 T C 2.051 176.693 174.700 -0.096 0.000 1.039 83 T CA 1.243 63.307 62.100 -0.061 0.000 1.153 83 T CB -0.111 68.747 68.868 -0.016 0.000 0.863 83 T HN 0.219 nan 8.240 nan 0.000 0.428 84 R N 1.081 121.476 120.500 -0.174 0.000 2.127 84 R HA 0.054 4.394 4.340 -0.000 0.000 0.238 84 R C 2.517 178.790 176.300 -0.046 0.000 1.134 84 R CA 1.289 57.306 56.100 -0.138 0.000 0.975 84 R CB -1.155 29.008 30.300 -0.228 0.000 0.865 84 R HN 0.466 nan 8.270 nan 0.000 0.447 85 A N 1.189 123.977 122.820 -0.053 0.000 1.841 85 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 85 A C 2.352 179.969 177.584 0.055 0.000 1.195 85 A CA 1.099 53.169 52.037 0.054 0.000 0.611 85 A CB -0.715 18.293 19.000 0.014 0.000 0.835 85 A HN 0.220 nan 8.150 nan 0.000 0.443 86 L N -1.099 120.107 121.223 -0.029 0.000 2.261 86 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 86 L C 2.589 179.454 176.870 -0.009 0.000 1.114 86 L CA 1.121 55.939 54.840 -0.037 0.000 0.777 86 L CB -0.498 41.526 42.059 -0.059 0.000 0.910 86 L HN 0.418 nan 8.230 nan 0.000 0.440 87 M N -0.941 118.658 119.600 -0.002 0.000 2.700 87 M HA -0.163 4.317 4.480 -0.000 0.000 0.249 87 M C 1.776 178.093 176.300 0.027 0.000 1.082 87 M CA 1.320 56.624 55.300 0.006 0.000 1.077 87 M CB 0.043 32.643 32.600 -0.000 0.000 1.477 87 M HN 0.251 nan 8.290 nan 0.000 0.529 88 E N -1.780 118.446 120.200 0.043 0.000 2.535 88 E HA -0.035 4.314 4.350 -0.000 0.000 0.216 88 E C 1.382 177.891 176.600 -0.152 0.000 0.845 88 E CA -0.117 56.326 56.400 0.072 0.000 1.306 88 E CB 0.218 30.096 29.700 0.296 0.000 1.291 88 E HN 0.411 nan 8.360 nan 0.000 0.635 89 Y N 1.543 121.449 120.300 -0.656 0.000 2.040 89 Y HA -0.243 4.307 4.550 -0.000 0.000 0.275 89 Y C 0.477 176.174 175.900 -0.339 0.000 1.171 89 Y CA 2.025 59.667 58.100 -0.764 0.000 1.123 89 Y CB 0.433 38.531 38.460 -0.604 0.000 0.963 89 Y HN -0.021 nan 8.280 nan 0.000 0.493 90 D N -1.207 119.096 120.400 -0.163 0.000 2.354 90 D HA 0.089 4.729 4.640 -0.000 0.000 0.230 90 D C 0.041 176.299 176.300 -0.069 0.000 1.361 90 D CA -0.175 53.732 54.000 -0.155 0.000 0.992 90 D CB 0.724 41.445 40.800 -0.132 0.000 1.409 90 D HN 0.119 nan 8.370 nan 0.000 0.573 91 E N 1.046 121.209 120.200 -0.061 0.000 2.267 91 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 91 E C 1.492 178.076 176.600 -0.026 0.000 0.998 91 E CA 0.489 56.870 56.400 -0.031 0.000 0.830 91 E CB 0.064 29.749 29.700 -0.025 0.000 0.751 91 E HN 0.407 nan 8.360 nan 0.000 0.491 92 S N 1.025 116.704 115.700 -0.035 0.000 2.374 92 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 92 S C 1.711 176.300 174.600 -0.019 0.000 1.037 92 S CA 1.398 59.582 58.200 -0.027 0.000 1.024 92 S CB -0.081 63.098 63.200 -0.034 0.000 0.861 92 S HN 0.268 nan 8.310 nan 0.000 0.456 93 L N 0.424 121.636 121.223 -0.018 0.000 2.627 93 L HA 0.381 4.721 4.340 -0.000 0.000 0.233 93 L C 1.675 178.541 176.870 -0.007 0.000 1.144 93 L CA 0.703 55.533 54.840 -0.015 0.000 0.892 93 L CB -0.933 41.114 42.059 -0.020 0.000 1.039 93 L HN 0.082 nan 8.230 nan 0.000 0.442 94 R N 0.225 120.723 120.500 -0.003 0.000 2.127 94 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 94 R C 2.084 178.393 176.300 0.014 0.000 1.134 94 R CA 1.430 57.534 56.100 0.008 0.000 0.975 94 R CB -0.481 29.823 30.300 0.008 0.000 0.865 94 R HN 0.543 nan 8.270 nan 0.000 0.447 95 S N 0.706 116.412 115.700 0.009 0.000 2.383 95 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 95 S C 1.691 176.300 174.600 0.015 0.000 1.026 95 S CA 0.977 59.184 58.200 0.011 0.000 0.981 95 S CB -0.037 63.166 63.200 0.005 0.000 0.818 95 S HN 0.316 nan 8.310 nan 0.000 0.472 96 E N 1.268 121.472 120.200 0.008 0.000 2.028 96 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 96 E C 2.196 178.813 176.600 0.028 0.000 0.988 96 E CA 0.693 57.096 56.400 0.005 0.000 0.799 96 E CB -0.409 29.278 29.700 -0.022 0.000 0.755 96 E HN 0.435 nan 8.360 nan 0.000 0.447 97 L N 0.569 121.809 121.223 0.029 0.000 2.079 97 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 97 L C 2.756 179.704 176.870 0.130 0.000 1.081 97 L CA 1.307 56.199 54.840 0.086 0.000 0.752 97 L CB -0.400 41.697 42.059 0.064 0.000 0.896 97 L HN 0.048 nan 8.230 nan 0.000 0.433 98 R N 0.796 121.342 120.500 0.077 0.000 2.062 98 R HA -0.164 4.176 4.340 -0.000 0.000 0.229 98 R C 2.274 178.610 176.300 0.061 0.000 1.128 98 R CA 1.597 57.735 56.100 0.062 0.000 0.960 98 R CB -0.218 30.106 30.300 0.040 0.000 0.855 98 R HN 0.136 nan 8.270 nan 0.000 0.432 99 K N -0.615 119.819 120.400 0.057 0.000 2.155 99 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 99 K C 1.302 177.942 176.600 0.067 0.000 1.052 99 K CA 1.220 57.536 56.287 0.048 0.000 0.948 99 K CB -0.051 32.469 32.500 0.034 0.000 0.728 99 K HN 0.276 nan 8.250 nan 0.000 0.448 100 A N -0.035 122.855 122.820 0.117 0.000 2.278 100 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 100 A C 1.377 179.082 177.584 0.202 0.000 1.213 100 A CA 0.708 52.868 52.037 0.206 0.000 0.840 100 A CB -0.457 18.736 19.000 0.322 0.000 0.866 100 A HN 0.533 nan 8.150 nan 0.000 0.489 101 G N -1.110 107.747 108.800 0.094 0.000 2.270 101 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.268 101 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.268 101 G C 0.753 175.626 174.900 -0.045 0.000 0.982 101 G CA 0.747 45.842 45.100 -0.009 0.000 0.628 101 G HN 0.520 nan 8.290 nan 0.000 0.544 102 F N 0.040 119.989 119.950 -0.003 0.000 2.411 102 F HA 0.036 4.563 4.527 0.000 0.000 0.299 102 F C 2.548 178.354 175.800 0.009 0.000 1.077 102 F CA 1.549 59.547 58.000 -0.003 0.000 1.439 102 F CB -0.054 38.938 39.000 -0.013 0.000 1.085 102 F HN 0.212 nan 8.300 nan 0.000 0.564 103 V N -0.515 119.493 119.914 0.156 0.000 3.052 103 V HA -0.055 4.065 4.120 -0.000 0.000 0.254 103 V C 1.280 177.429 176.094 0.091 0.000 1.100 103 V CA 1.018 63.385 62.300 0.112 0.000 1.112 103 V CB -0.466 31.407 31.823 0.084 0.000 0.738 103 V HN 0.366 nan 8.190 nan 0.000 0.469 104 T N 0.496 115.074 114.554 0.040 0.000 2.919 104 T HA 0.331 4.681 4.350 -0.000 0.000 0.302 104 T C -0.106 174.588 174.700 -0.010 0.000 1.031 104 T CA -0.421 61.682 62.100 0.005 0.000 1.127 104 T CB 1.246 70.098 68.868 -0.027 0.000 0.952 104 T HN 0.347 nan 8.240 nan 0.000 0.540 105 R N 2.001 122.477 120.500 -0.040 0.000 2.621 105 R HA 0.242 4.582 4.340 -0.000 0.000 0.284 105 R C -1.519 174.725 176.300 -0.094 0.000 0.998 105 R CA -0.556 55.484 56.100 -0.101 0.000 0.895 105 R CB 1.507 31.671 30.300 -0.227 0.000 1.195 105 R HN 0.825 nan 8.270 nan 0.000 0.450 106 D N 2.497 122.841 120.400 -0.092 0.000 2.520 106 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 106 D C 0.536 176.796 176.300 -0.065 0.000 1.160 106 D CA 0.903 54.862 54.000 -0.068 0.000 0.877 106 D CB 1.011 41.774 40.800 -0.062 0.000 1.150 106 D HN 0.608 nan 8.370 nan 0.000 0.494 107 A N 2.907 125.697 122.820 -0.049 0.000 2.533 107 A HA 0.140 4.460 4.320 -0.000 0.000 0.180 107 A C 0.799 178.365 177.584 -0.030 0.000 1.566 107 A CA -0.324 51.689 52.037 -0.040 0.000 1.153 107 A CB 0.409 19.386 19.000 -0.038 0.000 1.462 107 A HN 0.354 nan 8.150 nan 0.000 0.523 108 R N 1.514 121.997 120.500 -0.028 0.000 2.393 108 R HA 0.577 4.917 4.340 -0.000 0.000 0.310 108 R C -0.791 175.497 176.300 -0.021 0.000 0.968 108 R CA -0.016 56.070 56.100 -0.023 0.000 0.867 108 R CB 0.643 30.930 30.300 -0.022 0.000 1.124 108 R HN 0.431 nan 8.270 nan 0.000 0.450 109 Q N 2.801 122.591 119.800 -0.018 0.000 2.345 109 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 109 Q C -0.646 175.344 176.000 -0.016 0.000 1.054 109 Q CA -1.145 54.648 55.803 -0.017 0.000 0.835 109 Q CB 2.620 31.349 28.738 -0.015 0.000 1.339 109 Q HN 0.363 nan 8.270 nan 0.000 0.447 110 V N 2.688 122.593 119.914 -0.016 0.000 2.008 110 V HA -0.042 4.078 4.120 -0.000 0.000 0.262 110 V C 0.657 176.742 176.094 -0.015 0.000 1.580 110 V CA 0.461 62.751 62.300 -0.015 0.000 1.515 110 V CB -2.062 29.752 31.823 -0.016 0.000 1.474 110 V HN 1.015 nan 8.190 nan 0.000 0.504 111 E N 0.763 120.955 120.200 -0.014 0.000 2.403 111 E HA -0.338 4.012 4.350 -0.000 0.000 0.241 111 E C 0.446 177.038 176.600 -0.013 0.000 1.201 111 E CA 0.826 57.218 56.400 -0.014 0.000 0.721 111 E CB -1.129 28.563 29.700 -0.015 0.000 1.245 111 E HN 0.808 nan 8.360 nan 0.000 0.392 112 R N 1.775 122.267 120.500 -0.013 0.000 2.893 112 R HA 0.115 4.455 4.340 -0.000 0.000 0.279 112 R C 0.408 176.701 176.300 -0.011 0.000 1.076 112 R CA 0.247 56.340 56.100 -0.012 0.000 1.203 112 R CB 0.234 30.527 30.300 -0.012 0.000 1.137 112 R HN 0.338 nan 8.270 nan 0.000 0.541 113 K N 0.402 120.796 120.400 -0.010 0.000 2.527 113 K HA -0.033 4.287 4.320 -0.000 0.000 0.278 113 K C -0.452 176.143 176.600 -0.008 0.000 0.981 113 K CA 0.333 56.614 56.287 -0.009 0.000 1.009 113 K CB 0.419 32.914 32.500 -0.009 0.000 0.895 113 K HN 0.736 nan 8.250 nan 0.000 0.493 114 K N 1.606 122.002 120.400 -0.007 0.000 2.548 114 K HA 0.083 4.403 4.320 -0.000 0.000 0.209 114 K C 0.880 177.478 176.600 -0.005 0.000 1.420 114 K CA 0.061 56.344 56.287 -0.006 0.000 0.985 114 K CB 0.901 33.398 32.500 -0.005 0.000 1.249 114 K HN 0.439 nan 8.250 nan 0.000 0.557 115 V N -1.480 118.431 119.914 -0.005 0.000 3.837 115 V HA 0.211 4.331 4.120 -0.000 0.000 0.182 115 V C 1.207 177.299 176.094 -0.004 0.000 1.356 115 V CA 0.767 63.065 62.300 -0.004 0.000 1.260 115 V CB 1.038 32.859 31.823 -0.003 0.000 1.287 115 V HN 0.330 nan 8.190 nan 0.000 0.572 116 G N -0.529 108.268 108.800 -0.005 0.000 2.625 116 G HA2 0.245 4.205 3.960 -0.000 0.000 0.215 116 G HA3 0.245 4.205 3.960 -0.000 0.000 0.215 116 G C 0.169 175.065 174.900 -0.007 0.000 1.465 116 G CA -0.268 44.829 45.100 -0.005 0.000 0.567 116 G HN 0.232 nan 8.290 nan 0.000 1.088 117 L N 4.488 125.706 121.223 -0.008 0.000 2.700 117 L HA 0.017 4.356 4.340 -0.000 0.000 0.272 117 L C 2.340 179.203 176.870 -0.011 0.000 1.176 117 L CA -0.574 54.260 54.840 -0.010 0.000 0.961 117 L CB 0.442 42.494 42.059 -0.012 0.000 1.249 117 L HN 0.417 nan 8.230 nan 0.000 0.487 118 R N 3.022 123.515 120.500 -0.011 0.000 2.316 118 R HA -0.275 4.064 4.340 -0.000 0.000 0.218 118 R C 0.176 176.468 176.300 -0.014 0.000 1.089 118 R CA 1.727 57.820 56.100 -0.012 0.000 0.737 118 R CB -0.828 29.464 30.300 -0.013 0.000 0.950 118 R HN 0.327 nan 8.270 nan 0.000 0.354 119 K N 0.608 120.998 120.400 -0.016 0.000 2.274 119 K HA 0.575 4.895 4.320 -0.000 0.000 0.262 119 K C -0.260 176.329 176.600 -0.019 0.000 0.961 119 K CA 0.227 56.503 56.287 -0.018 0.000 0.833 119 K CB 2.038 34.525 32.500 -0.021 0.000 1.102 119 K HN 0.484 nan 8.250 nan 0.000 0.436 120 A N 3.251 126.060 122.820 -0.018 0.000 2.704 120 A HA 0.167 4.487 4.320 -0.000 0.000 0.260 120 A C 1.399 178.975 177.584 -0.015 0.000 1.144 120 A CA -0.140 51.887 52.037 -0.015 0.000 0.985 120 A CB 0.139 19.132 19.000 -0.012 0.000 1.256 120 A HN 0.639 nan 8.150 nan 0.000 0.598 121 R N 0.821 121.311 120.500 -0.016 0.000 2.146 121 R HA 0.088 4.428 4.340 -0.000 0.000 0.206 121 R C 0.629 176.918 176.300 -0.019 0.000 1.049 121 R CA 0.254 56.345 56.100 -0.015 0.000 1.029 121 R CB 0.022 30.314 30.300 -0.014 0.000 0.949 121 R HN 0.551 nan 8.270 nan 0.000 0.471 122 R N 1.675 122.159 120.500 -0.026 0.000 2.449 122 R HA 0.137 4.477 4.340 -0.000 0.000 0.296 122 R C -0.663 175.610 176.300 -0.045 0.000 1.047 122 R CA -0.188 55.890 56.100 -0.036 0.000 1.018 122 R CB 0.564 30.837 30.300 -0.044 0.000 0.962 122 R HN -0.002 nan 8.270 nan 0.000 0.428 123 R N 2.918 123.391 120.500 -0.045 0.000 2.560 123 R HA 0.211 4.551 4.340 -0.000 0.000 0.270 123 R C -1.895 174.341 176.300 -0.107 0.000 1.074 123 R CA -1.768 54.304 56.100 -0.047 0.000 1.140 123 R CB 0.061 30.353 30.300 -0.013 0.000 1.073 123 R HN 0.532 nan 8.270 nan 0.000 0.527 124 P HA -0.159 nan 4.420 nan 0.000 0.257 124 P C -0.915 175.931 177.300 -0.757 0.000 1.153 124 P CA 0.811 63.708 63.100 -0.338 0.000 0.762 124 P CB 0.315 31.956 31.700 -0.098 0.000 0.743 125 Q N 2.702 121.945 119.800 -0.929 0.000 2.377 125 Q HA 0.617 4.957 4.340 -0.000 0.000 0.271 125 Q C -1.315 174.090 176.000 -0.992 0.000 1.077 125 Q CA -0.589 54.692 55.803 -0.870 0.000 0.820 125 Q CB 1.093 29.625 28.738 -0.343 0.000 1.347 125 Q HN 0.322 nan 8.270 nan 0.000 0.444 126 F N -0.417 119.532 119.950 -0.001 0.000 2.726 126 F HA 0.391 4.918 4.527 -0.000 0.000 0.324 126 F C -0.060 175.740 175.800 -0.001 0.000 1.140 126 F CA -1.042 56.958 58.000 -0.001 0.000 0.964 126 F CB 2.053 41.053 39.000 -0.001 0.000 1.399 126 F HN 0.392 nan 8.300 nan 0.000 0.491 127 S N 1.470 117.295 115.700 0.209 0.000 2.426 127 S HA 0.444 4.914 4.470 -0.000 0.000 0.236 127 S C -0.947 173.719 174.600 0.110 0.000 1.368 127 S CA -0.444 57.834 58.200 0.130 0.000 1.154 127 S CB -0.423 62.820 63.200 0.073 0.000 1.037 127 S HN 0.645 nan 8.310 nan 0.000 0.481 128 K N 2.748 123.212 120.400 0.107 0.000 6.402 128 K HA -0.184 4.136 4.320 -0.000 0.000 0.650 128 K C 0.194 176.769 176.600 -0.042 0.000 1.670 128 K CA 0.748 57.042 56.287 0.011 0.000 1.619 128 K CB -0.845 31.657 32.500 0.004 0.000 1.825 128 K HN 0.910 nan 8.250 nan 0.000 0.338 129 R N 0.000 120.375 120.500 -0.209 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 55.902 56.100 -0.330 0.000 0.921 129 R CB 0.000 29.759 30.300 -0.902 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535