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 2qbd_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 0.000 175.414 175.510 -0.160 0.000 1.280 3 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 3 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 4 Q N -0.176 119.539 119.800 -0.141 0.000 2.249 4 Q HA 0.334 4.674 4.340 0.000 0.000 0.226 4 Q C -1.076 174.828 176.000 -0.160 0.000 0.983 4 Q CA -0.265 55.539 55.803 0.002 0.000 0.930 4 Q CB 1.004 29.785 28.738 0.071 0.000 1.193 4 Q HN 0.252 nan 8.270 nan 0.000 0.508 5 Y N 0.540 120.993 120.300 0.254 0.000 2.526 5 Y HA 0.191 4.741 4.550 -0.000 0.000 0.328 5 Y C -0.770 175.286 175.900 0.260 0.000 0.995 5 Y CA -0.879 57.362 58.100 0.234 0.000 1.304 5 Y CB 0.454 39.022 38.460 0.181 0.000 1.096 5 Y HN 0.539 nan 8.280 nan 0.000 0.499 6 Y N 1.987 122.446 120.300 0.266 0.000 2.357 6 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 6 Y C 0.374 176.243 175.900 -0.052 0.000 1.260 6 Y CA -0.162 57.964 58.100 0.045 0.000 1.425 6 Y CB 1.038 39.540 38.460 0.069 0.000 1.326 6 Y HN 0.641 nan 8.280 nan 0.000 0.580 7 G N 3.117 111.056 108.800 -1.435 0.000 2.711 7 G HA2 0.367 4.327 3.960 0.000 0.000 0.288 7 G HA3 0.367 4.327 3.960 0.000 0.000 0.288 7 G C -0.157 174.019 174.900 -1.207 0.000 1.451 7 G CA -0.215 44.279 45.100 -1.010 0.000 1.186 7 G HN 0.893 nan 8.290 nan 0.000 0.560 8 T N 0.642 114.733 114.554 -0.771 0.000 2.845 8 T HA 0.464 4.814 4.350 0.000 0.000 0.224 8 T C 1.434 175.964 174.700 -0.283 0.000 1.102 8 T CA 0.972 62.862 62.100 -0.350 0.000 1.937 8 T CB -0.778 68.048 68.868 -0.069 0.000 1.225 8 T HN 2.416 nan 8.240 nan 0.000 0.383 9 G N 1.967 110.626 108.800 -0.235 0.000 3.295 9 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 9 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 9 G C -0.448 174.499 174.900 0.079 0.000 0.958 9 G CA -0.273 44.742 45.100 -0.141 0.000 0.787 9 G HN 1.108 nan 8.290 nan 0.000 0.523 10 R N 0.992 121.641 120.500 0.248 0.000 2.728 10 R HA 0.873 5.213 4.340 0.000 0.000 0.274 10 R C -0.637 175.703 176.300 0.066 0.000 1.032 10 R CA -0.894 55.274 56.100 0.113 0.000 0.866 10 R CB 1.326 31.671 30.300 0.074 0.000 1.263 10 R HN 1.729 nan 8.270 nan 0.000 0.475 11 R N 0.474 120.984 120.500 0.016 0.000 2.736 11 R HA 0.295 4.635 4.340 0.000 0.000 0.250 11 R C -1.348 174.942 176.300 -0.017 0.000 1.098 11 R CA -1.095 54.991 56.100 -0.023 0.000 0.978 11 R CB 1.030 31.286 30.300 -0.073 0.000 1.263 11 R HN 0.780 nan 8.270 nan 0.000 0.460 12 K N 2.257 122.646 120.400 -0.018 0.000 3.150 12 K HA -0.224 4.096 4.320 0.000 0.000 0.267 12 K C -0.674 175.924 176.600 -0.003 0.000 1.028 12 K CA 1.224 57.502 56.287 -0.015 0.000 0.753 12 K CB -1.702 30.783 32.500 -0.024 0.000 1.288 12 K HN 1.430 nan 8.250 nan 0.000 0.473 13 S N -2.124 113.579 115.700 0.005 0.000 3.625 13 S HA -0.180 4.290 4.470 0.000 0.000 0.426 13 S C -0.415 174.197 174.600 0.019 0.000 0.884 13 S CA 0.738 58.945 58.200 0.013 0.000 1.322 13 S CB -1.219 61.987 63.200 0.010 0.000 0.905 13 S HN 0.420 nan 8.310 nan 0.000 0.586 14 S N 1.418 117.133 115.700 0.025 0.000 2.620 14 S HA 0.673 5.143 4.470 0.000 0.000 0.244 14 S C 0.137 174.759 174.600 0.037 0.000 1.192 14 S CA -0.151 58.070 58.200 0.034 0.000 1.148 14 S CB 1.356 64.578 63.200 0.036 0.000 1.106 14 S HN 1.542 nan 8.310 nan 0.000 0.474 15 A N 2.787 125.629 122.820 0.036 0.000 2.475 15 A HA 0.650 4.970 4.320 0.000 0.000 0.293 15 A C 0.505 178.103 177.584 0.023 0.000 1.252 15 A CA -0.200 51.858 52.037 0.034 0.000 0.920 15 A CB -0.321 18.701 19.000 0.036 0.000 1.125 15 A HN 0.894 nan 8.150 nan 0.000 0.528 16 A N 4.134 126.958 122.820 0.006 0.000 2.324 16 A HA 0.791 5.111 4.320 0.000 0.000 0.330 16 A C 0.158 177.688 177.584 -0.090 0.000 1.165 16 A CA -0.790 51.227 52.037 -0.033 0.000 0.813 16 A CB 0.852 19.835 19.000 -0.029 0.000 1.197 16 A HN 0.803 nan 8.150 nan 0.000 0.484 17 R N 1.852 122.269 120.500 -0.137 0.000 2.473 17 R HA 0.511 4.851 4.340 0.000 0.000 0.303 17 R C -1.516 174.536 176.300 -0.413 0.000 1.002 17 R CA -0.495 55.462 56.100 -0.239 0.000 0.884 17 R CB 1.862 32.151 30.300 -0.017 0.000 1.173 17 R HN 0.450 nan 8.270 nan 0.000 0.464 18 V N 3.217 122.769 119.914 -0.604 0.000 2.630 18 V HA 0.562 4.682 4.120 0.000 0.000 0.305 18 V C -0.684 175.073 176.094 -0.562 0.000 1.046 18 V CA -0.684 61.354 62.300 -0.438 0.000 0.934 18 V CB 1.626 33.281 31.823 -0.279 0.000 1.003 18 V HN 0.496 nan 8.190 nan 0.000 0.451 19 F N 3.223 123.217 119.950 0.073 0.000 2.577 19 F HA 0.549 5.076 4.527 0.000 0.000 0.344 19 F C -0.213 175.674 175.800 0.146 0.000 1.145 19 F CA -0.675 57.424 58.000 0.166 0.000 0.996 19 F CB 1.374 40.534 39.000 0.268 0.000 1.248 19 F HN 0.198 nan 8.300 nan 0.000 0.447 20 I N 4.221 124.987 120.570 0.327 0.000 2.452 20 I HA 0.181 4.351 4.170 0.000 0.000 0.287 20 I C -0.049 176.256 176.117 0.312 0.000 1.079 20 I CA 0.098 61.534 61.300 0.227 0.000 1.387 20 I CB 0.498 38.571 38.000 0.122 0.000 1.404 20 I HN 0.444 nan 8.210 nan 0.000 0.522 21 K N 9.014 129.525 120.400 0.185 0.000 2.482 21 K HA 0.556 4.876 4.320 0.000 0.000 0.251 21 K C -2.855 173.799 176.600 0.090 0.000 0.936 21 K CA -1.807 54.584 56.287 0.172 0.000 0.791 21 K CB 2.303 34.880 32.500 0.129 0.000 1.213 21 K HN 0.163 nan 8.250 nan 0.000 0.428 22 P HA 0.212 nan 4.420 nan 0.000 0.271 22 P C -0.431 176.896 177.300 0.043 0.000 1.218 22 P CA 0.410 63.550 63.100 0.065 0.000 0.780 22 P CB 0.883 32.658 31.700 0.125 0.000 0.901 23 G N 2.615 111.429 108.800 0.023 0.000 3.101 23 G HA2 -0.028 3.932 3.960 0.000 0.000 0.672 23 G HA3 -0.028 3.932 3.960 0.000 0.000 0.672 23 G C 0.346 175.251 174.900 0.009 0.000 1.331 23 G CA -0.140 44.972 45.100 0.019 0.000 0.925 23 G HN 0.829 nan 8.290 nan 0.000 0.596 24 N N 0.348 119.053 118.700 0.007 0.000 1.060 24 N HA -0.249 4.491 4.740 0.000 0.000 0.145 24 N C 1.270 176.780 175.510 0.000 0.000 0.398 24 N CA 2.771 55.824 53.050 0.004 0.000 0.963 24 N CB -0.898 37.594 38.487 0.008 0.000 1.550 24 N HN 2.430 nan 8.380 nan 0.000 0.474 25 G N -0.311 108.493 108.800 0.006 0.000 5.569 25 G HA2 0.157 4.117 3.960 0.000 0.000 0.192 25 G HA3 0.157 4.117 3.960 0.000 0.000 0.192 25 G C -0.335 174.575 174.900 0.016 0.000 0.708 25 G CA -0.425 44.679 45.100 0.006 0.000 0.628 25 G HN 0.490 nan 8.290 nan 0.000 0.345 26 K N 0.672 121.086 120.400 0.023 0.000 2.380 26 K HA 0.384 4.704 4.320 0.000 0.000 0.267 26 K C -0.349 176.277 176.600 0.043 0.000 0.990 26 K CA 0.310 56.616 56.287 0.032 0.000 0.946 26 K CB 0.929 33.450 32.500 0.034 0.000 0.937 26 K HN 0.273 nan 8.250 nan 0.000 0.491 27 I N 2.270 122.865 120.570 0.042 0.000 2.534 27 I HA 0.162 4.332 4.170 0.000 0.000 0.286 27 I C -1.100 175.034 176.117 0.028 0.000 1.094 27 I CA -0.820 60.504 61.300 0.040 0.000 1.055 27 I CB 2.091 40.107 38.000 0.026 0.000 1.225 27 I HN 0.061 nan 8.210 nan 0.000 0.435 28 V N 7.165 127.103 119.914 0.040 0.000 2.569 28 V HA 0.515 4.635 4.120 0.000 0.000 0.301 28 V C -0.307 175.702 176.094 -0.143 0.000 1.044 28 V CA -0.382 61.917 62.300 -0.002 0.000 0.874 28 V CB 2.255 34.156 31.823 0.130 0.000 1.002 28 V HN 0.472 nan 8.190 nan 0.000 0.424 29 I N 3.588 123.998 120.570 -0.267 0.000 2.404 29 I HA 0.451 4.621 4.170 0.000 0.000 0.293 29 I C 0.820 176.600 176.117 -0.563 0.000 0.992 29 I CA -0.490 60.549 61.300 -0.434 0.000 1.149 29 I CB 1.405 39.109 38.000 -0.494 0.000 1.315 29 I HN 0.761 nan 8.210 nan 0.000 0.446 30 N N 4.953 123.364 118.700 -0.483 0.000 2.721 30 N HA -0.241 4.499 4.740 0.000 0.000 0.249 30 N C 0.091 175.447 175.510 -0.256 0.000 1.072 30 N CA 0.605 53.428 53.050 -0.378 0.000 0.710 30 N CB -0.505 37.692 38.487 -0.484 0.000 0.993 30 N HN 0.750 nan 8.380 nan 0.000 0.547 31 Q N -2.519 117.175 119.800 -0.176 0.000 2.506 31 Q HA -0.229 4.111 4.340 0.000 0.000 0.268 31 Q C -0.718 175.239 176.000 -0.072 0.000 1.002 31 Q CA 1.237 57.020 55.803 -0.033 0.000 1.052 31 Q CB -0.384 28.353 28.738 -0.001 0.000 1.383 31 Q HN 0.532 nan 8.270 nan 0.000 0.537 32 R N -0.638 119.770 120.500 -0.153 0.000 2.817 32 R HA 0.556 4.896 4.340 0.000 0.000 0.268 32 R C -0.281 175.948 176.300 -0.117 0.000 1.027 32 R CA -0.138 55.884 56.100 -0.130 0.000 0.928 32 R CB 1.248 31.442 30.300 -0.176 0.000 1.228 32 R HN 0.172 nan 8.270 nan 0.000 0.469 33 S N 0.264 115.929 115.700 -0.057 0.000 2.593 33 S HA 0.048 4.518 4.470 0.000 0.000 0.269 33 S C 0.975 175.555 174.600 -0.033 0.000 1.334 33 S CA -0.610 57.573 58.200 -0.028 0.000 1.015 33 S CB 0.841 64.044 63.200 0.005 0.000 0.912 33 S HN 0.618 nan 8.310 nan 0.000 0.541 34 L N 0.839 122.054 121.223 -0.013 0.000 2.362 34 L HA 0.120 4.460 4.340 0.000 0.000 0.219 34 L C 1.830 178.744 176.870 0.072 0.000 1.134 34 L CA 1.769 56.615 54.840 0.010 0.000 0.807 34 L CB -0.927 41.151 42.059 0.031 0.000 0.927 34 L HN 0.811 nan 8.230 nan 0.000 0.447 35 E N -1.118 119.121 120.200 0.065 0.000 2.166 35 E HA -0.058 4.292 4.350 0.000 0.000 0.192 35 E C 1.987 178.642 176.600 0.092 0.000 0.967 35 E CA 0.410 56.860 56.400 0.083 0.000 0.840 35 E CB -0.163 29.572 29.700 0.058 0.000 0.795 35 E HN 0.359 nan 8.360 nan 0.000 0.470 36 Q N -1.085 118.761 119.800 0.077 0.000 2.515 36 Q HA -0.019 4.321 4.340 0.000 0.000 0.212 36 Q C 0.551 176.642 176.000 0.152 0.000 0.970 36 Q CA 0.732 56.586 55.803 0.085 0.000 0.941 36 Q CB 0.079 28.849 28.738 0.053 0.000 0.998 36 Q HN 0.296 nan 8.270 nan 0.000 0.518 37 Y N -2.019 118.244 120.300 -0.062 0.000 2.740 37 Y HA 0.250 4.800 4.550 0.000 0.000 0.257 37 Y C 0.317 176.275 175.900 0.096 0.000 1.064 37 Y CA 0.182 58.189 58.100 -0.155 0.000 1.351 37 Y CB 0.625 38.801 38.460 -0.473 0.000 1.439 37 Y HN -0.001 nan 8.280 nan 0.000 0.488 38 F N 0.749 120.750 119.950 0.085 0.000 2.850 38 F HA 0.382 4.909 4.527 0.000 0.000 0.329 38 F C 0.940 176.747 175.800 0.012 0.000 1.182 38 F CA -0.630 57.362 58.000 -0.014 0.000 1.270 38 F CB 0.238 39.235 39.000 -0.005 0.000 0.979 38 F HN 0.058 nan 8.300 nan 0.000 0.506 39 G N 0.472 109.386 108.800 0.191 0.000 2.398 39 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 39 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 39 G C 0.646 175.594 174.900 0.080 0.000 1.289 39 G CA 0.022 45.191 45.100 0.115 0.000 0.869 39 G HN 0.604 nan 8.290 nan 0.000 0.543 40 R N 0.390 120.926 120.500 0.060 0.000 3.594 40 R HA -0.195 4.145 4.340 0.000 0.000 0.317 40 R C 0.716 177.028 176.300 0.021 0.000 0.681 40 R CA 2.053 58.174 56.100 0.035 0.000 1.656 40 R CB -1.255 29.061 30.300 0.028 0.000 1.720 40 R HN 0.740 nan 8.270 nan 0.000 0.480 41 E N 0.301 120.514 120.200 0.022 0.000 2.438 41 E HA -0.045 4.305 4.350 0.000 0.000 0.261 41 E C 0.894 177.474 176.600 -0.034 0.000 1.103 41 E CA 0.791 57.178 56.400 -0.022 0.000 0.959 41 E CB 0.408 30.077 29.700 -0.052 0.000 0.958 41 E HN 0.124 nan 8.360 nan 0.000 0.447 42 T N 0.885 115.400 114.554 -0.065 0.000 3.320 42 T HA -0.017 4.333 4.350 0.000 0.000 0.258 42 T C 1.114 175.763 174.700 -0.085 0.000 1.176 42 T CA 0.905 62.969 62.100 -0.061 0.000 1.037 42 T CB -0.298 68.530 68.868 -0.067 0.000 0.958 42 T HN 0.497 nan 8.240 nan 0.000 0.545 43 A N 1.995 124.744 122.820 -0.117 0.000 1.924 43 A HA 0.137 4.457 4.320 0.000 0.000 0.211 43 A C 2.228 179.831 177.584 0.032 0.000 1.198 43 A CA 0.708 52.653 52.037 -0.154 0.000 0.657 43 A CB -0.390 18.296 19.000 -0.523 0.000 0.852 43 A HN 0.668 nan 8.150 nan 0.000 0.454 44 R N 0.258 120.823 120.500 0.108 0.000 2.397 44 R HA -0.134 4.206 4.340 0.000 0.000 0.213 44 R C 1.315 177.664 176.300 0.081 0.000 1.102 44 R CA 1.593 57.776 56.100 0.138 0.000 1.040 44 R CB -0.519 29.857 30.300 0.126 0.000 0.844 44 R HN 0.510 nan 8.270 nan 0.000 0.478 45 M N 0.953 120.581 119.600 0.047 0.000 2.257 45 M HA -0.012 4.468 4.480 0.000 0.000 0.260 45 M C 2.505 178.829 176.300 0.040 0.000 1.102 45 M CA 1.222 56.546 55.300 0.039 0.000 1.169 45 M CB -1.469 31.145 32.600 0.023 0.000 1.323 45 M HN 0.114 nan 8.290 nan 0.000 0.447 46 V N 1.250 121.169 119.914 0.009 0.000 2.282 46 V HA -0.196 3.924 4.120 0.000 0.000 0.249 46 V C 2.726 178.813 176.094 -0.012 0.000 1.057 46 V CA 2.374 64.656 62.300 -0.030 0.000 1.032 46 V CB -2.195 29.574 31.823 -0.090 0.000 0.645 46 V HN 0.346 nan 8.190 nan 0.000 0.447 47 V N 0.706 120.640 119.914 0.034 0.000 2.278 47 V HA -0.311 3.808 4.120 0.000 0.000 0.251 47 V C 2.667 178.794 176.094 0.054 0.000 1.062 47 V CA 2.668 65.001 62.300 0.055 0.000 1.038 47 V CB -1.374 30.515 31.823 0.110 0.000 0.646 47 V HN 0.563 nan 8.190 nan 0.000 0.447 48 R N -0.257 120.282 120.500 0.065 0.000 2.297 48 R HA 0.115 4.455 4.340 0.000 0.000 0.197 48 R C 2.330 178.690 176.300 0.100 0.000 0.943 48 R CA 0.518 56.659 56.100 0.068 0.000 1.038 48 R CB -0.350 29.983 30.300 0.056 0.000 0.957 48 R HN 0.628 nan 8.270 nan 0.000 0.484 49 Q N 1.467 121.347 119.800 0.134 0.000 2.029 49 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 49 Q C -0.668 175.535 176.000 0.338 0.000 0.999 49 Q CA 2.212 58.165 55.803 0.250 0.000 0.857 49 Q CB -0.610 28.329 28.738 0.335 0.000 0.926 49 Q HN 0.236 nan 8.270 nan 0.000 0.415 50 P HA -0.179 nan 4.420 nan 0.000 0.217 50 P C 1.178 178.544 177.300 0.111 0.000 1.150 50 P CA 1.326 64.624 63.100 0.331 0.000 0.832 50 P CB -0.084 31.836 31.700 0.367 0.000 0.787 51 L N 0.208 121.483 121.223 0.086 0.000 2.005 51 L HA -0.098 4.242 4.340 0.000 0.000 0.207 51 L C 2.435 179.316 176.870 0.018 0.000 1.072 51 L CA 1.476 56.332 54.840 0.026 0.000 0.744 51 L CB -1.202 40.869 42.059 0.020 0.000 0.895 51 L HN -0.072 nan 8.230 nan 0.000 0.433 52 E N 0.262 120.484 120.200 0.038 0.000 2.533 52 E HA -0.125 4.225 4.350 0.000 0.000 0.201 52 E C 1.772 178.378 176.600 0.010 0.000 1.097 52 E CA 0.440 56.855 56.400 0.025 0.000 0.887 52 E CB 0.159 29.882 29.700 0.039 0.000 0.855 52 E HN 0.386 nan 8.360 nan 0.000 0.540 53 L N 0.296 121.519 121.223 -0.001 0.000 2.515 53 L HA 0.028 4.368 4.340 0.000 0.000 0.223 53 L C 1.395 178.239 176.870 -0.044 0.000 1.079 53 L CA 0.805 55.620 54.840 -0.042 0.000 0.857 53 L CB 0.611 42.608 42.059 -0.102 0.000 1.050 53 L HN -0.041 nan 8.230 nan 0.000 0.476 54 V N -3.428 116.467 119.914 -0.031 0.000 3.199 54 V HA 0.412 4.532 4.120 0.000 0.000 0.331 54 V C -0.965 175.112 176.094 -0.027 0.000 1.446 54 V CA -0.815 61.468 62.300 -0.029 0.000 1.120 54 V CB 0.209 32.014 31.823 -0.031 0.000 1.051 54 V HN 0.292 nan 8.190 nan 0.000 0.495 55 D N 1.068 121.454 120.400 -0.023 0.000 5.036 55 D HA -0.094 4.546 4.640 0.000 0.000 0.231 55 D C -0.659 175.619 176.300 -0.037 0.000 1.396 55 D CA 1.393 55.380 54.000 -0.022 0.000 1.180 55 D CB -0.414 40.377 40.800 -0.015 0.000 0.614 55 D HN 0.747 nan 8.370 nan 0.000 0.300 56 M N -0.369 119.214 119.600 -0.029 0.000 2.948 56 M HA 0.659 5.139 4.480 0.000 0.000 0.278 56 M C 0.626 176.914 176.300 -0.020 0.000 1.293 56 M CA -0.229 55.048 55.300 -0.039 0.000 0.777 56 M CB 1.828 34.405 32.600 -0.038 0.000 1.713 56 M HN 0.325 nan 8.290 nan 0.000 0.444 57 V N -1.315 118.588 119.914 -0.018 0.000 1.160 57 V HA -0.258 3.862 4.120 0.000 0.000 0.052 57 V C 0.234 176.325 176.094 -0.005 0.000 2.172 57 V CA 2.085 64.382 62.300 -0.005 0.000 3.045 57 V CB -2.135 29.690 31.823 0.003 0.000 1.429 57 V HN 0.970 nan 8.190 nan 0.000 1.021 58 E N -1.131 119.063 120.200 -0.011 0.000 2.995 58 E HA 0.389 4.739 4.350 0.000 0.000 0.203 58 E C 0.838 177.431 176.600 -0.011 0.000 0.980 58 E CA -0.139 56.258 56.400 -0.006 0.000 1.172 58 E CB 1.142 30.840 29.700 -0.002 0.000 1.088 58 E HN 0.635 nan 8.360 nan 0.000 0.463 59 K N 0.326 120.711 120.400 -0.025 0.000 2.706 59 K HA 0.191 4.511 4.320 0.000 0.000 0.179 59 K C 0.147 176.714 176.600 -0.056 0.000 1.768 59 K CA 0.467 56.731 56.287 -0.039 0.000 1.281 59 K CB 1.081 33.540 32.500 -0.069 0.000 1.819 59 K HN 0.219 nan 8.250 nan 0.000 0.602 60 L N -1.050 120.137 121.223 -0.061 0.000 3.170 60 L HA 0.532 4.872 4.340 0.000 0.000 0.286 60 L C -2.286 174.568 176.870 -0.026 0.000 1.006 60 L CA -1.120 53.689 54.840 -0.051 0.000 0.993 60 L CB 1.242 43.227 42.059 -0.122 0.000 1.549 60 L HN -0.136 nan 8.230 nan 0.000 0.387 61 D N 0.359 120.761 120.400 0.004 0.000 2.533 61 D HA 0.849 5.489 4.640 0.000 0.000 0.247 61 D C -1.084 175.253 176.300 0.062 0.000 1.056 61 D CA -0.532 53.486 54.000 0.030 0.000 1.054 61 D CB 1.647 42.472 40.800 0.042 0.000 1.400 61 D HN 0.443 nan 8.370 nan 0.000 0.533 62 L N -0.716 120.561 121.223 0.090 0.000 2.341 62 L HA 0.505 4.845 4.340 0.000 0.000 0.254 62 L C -1.440 175.569 176.870 0.232 0.000 1.040 62 L CA -0.846 54.078 54.840 0.140 0.000 0.837 62 L CB 1.374 43.477 42.059 0.074 0.000 1.425 62 L HN 0.681 nan 8.230 nan 0.000 0.414 63 Y N 1.696 122.079 120.300 0.138 0.000 2.563 63 Y HA 0.553 5.103 4.550 0.000 0.000 0.351 63 Y C -0.661 175.348 175.900 0.182 0.000 1.087 63 Y CA -0.806 57.389 58.100 0.157 0.000 1.272 63 Y CB 0.421 39.003 38.460 0.203 0.000 1.095 63 Y HN 0.405 nan 8.280 nan 0.000 0.620 64 I N 3.047 123.494 120.570 -0.205 0.000 2.779 64 I HA 0.330 4.500 4.170 0.000 0.000 0.285 64 I C 0.469 176.328 176.117 -0.431 0.000 1.134 64 I CA 0.470 61.611 61.300 -0.265 0.000 1.398 64 I CB 1.100 38.990 38.000 -0.183 0.000 1.404 64 I HN 0.538 nan 8.210 nan 0.000 0.587 65 T N 4.055 118.438 114.554 -0.286 0.000 3.631 65 T HA 0.246 4.596 4.350 0.000 0.000 0.256 65 T C -0.574 174.058 174.700 -0.114 0.000 1.187 65 T CA -0.266 61.697 62.100 -0.229 0.000 1.667 65 T CB 0.329 69.116 68.868 -0.135 0.000 0.804 65 T HN 0.380 nan 8.240 nan 0.000 0.639 66 V N 2.708 122.561 119.914 -0.103 0.000 2.716 66 V HA 0.890 5.010 4.120 0.000 0.000 0.304 66 V C -0.798 175.306 176.094 0.017 0.000 1.053 66 V CA -0.358 61.929 62.300 -0.022 0.000 0.984 66 V CB 1.394 33.229 31.823 0.020 0.000 1.021 66 V HN 0.772 nan 8.190 nan 0.000 0.467 67 K N 3.903 124.327 120.400 0.041 0.000 2.568 67 K HA 0.738 5.058 4.320 0.000 0.000 0.273 67 K C -0.511 176.122 176.600 0.055 0.000 0.951 67 K CA -0.262 56.059 56.287 0.057 0.000 0.854 67 K CB 1.665 34.187 32.500 0.037 0.000 1.424 67 K HN 1.943 nan 8.250 nan 0.000 0.427 68 G N 0.304 109.139 108.800 0.058 0.000 3.019 68 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 68 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 68 G C 0.309 175.237 174.900 0.046 0.000 1.056 68 G CA -0.154 44.973 45.100 0.045 0.000 0.774 68 G HN 1.897 nan 8.290 nan 0.000 0.583 69 G N 0.311 109.132 108.800 0.035 0.000 2.384 69 G HA2 0.619 4.579 3.960 0.000 0.000 0.200 69 G HA3 0.619 4.579 3.960 0.000 0.000 0.200 69 G C 0.814 175.726 174.900 0.020 0.000 1.205 69 G CA 0.896 46.011 45.100 0.025 0.000 1.116 69 G HN 2.802 nan 8.290 nan 0.000 0.547 70 G N -1.885 106.920 108.800 0.007 0.000 2.949 70 G HA2 0.693 4.653 3.960 0.000 0.000 0.285 70 G HA3 0.693 4.653 3.960 0.000 0.000 0.285 70 G C 0.871 175.744 174.900 -0.044 0.000 1.395 70 G CA 0.278 45.369 45.100 -0.016 0.000 0.901 70 G HN 0.923 nan 8.290 nan 0.000 0.519 71 I N 1.043 121.543 120.570 -0.117 0.000 2.065 71 I HA -0.268 3.902 4.170 0.000 0.000 0.236 71 I C 3.204 179.110 176.117 -0.352 0.000 1.028 71 I CA 2.809 63.925 61.300 -0.307 0.000 1.299 71 I CB -0.664 37.130 38.000 -0.344 0.000 1.015 71 I HN 0.552 nan 8.210 nan 0.000 0.396 72 S N 0.272 115.822 115.700 -0.250 0.000 2.400 72 S HA -0.143 4.327 4.470 0.000 0.000 0.232 72 S C 2.172 176.695 174.600 -0.127 0.000 1.025 72 S CA 1.031 59.111 58.200 -0.200 0.000 0.993 72 S CB -1.663 61.451 63.200 -0.143 0.000 0.808 72 S HN 0.541 nan 8.310 nan 0.000 0.478 73 G N 1.423 110.174 108.800 -0.082 0.000 2.524 73 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 73 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 73 G C 1.422 176.332 174.900 0.016 0.000 1.239 73 G CA 0.991 46.073 45.100 -0.030 0.000 0.798 73 G HN 0.468 nan 8.290 nan 0.000 0.557 74 Q N 0.516 120.367 119.800 0.084 0.000 2.082 74 Q HA -0.130 4.210 4.340 0.000 0.000 0.211 74 Q C 2.912 179.039 176.000 0.211 0.000 1.002 74 Q CA 2.297 58.224 55.803 0.207 0.000 0.868 74 Q CB -0.756 28.251 28.738 0.449 0.000 0.931 74 Q HN 0.469 nan 8.270 nan 0.000 0.414 75 A N -0.066 122.854 122.820 0.167 0.000 1.849 75 A HA -0.201 4.119 4.320 0.000 0.000 0.217 75 A C 2.330 179.919 177.584 0.008 0.000 1.202 75 A CA 2.108 54.202 52.037 0.095 0.000 0.629 75 A CB -1.621 17.288 19.000 -0.152 0.000 0.834 75 A HN 0.528 nan 8.150 nan 0.000 0.447 76 G N -0.982 107.785 108.800 -0.055 0.000 2.442 76 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 76 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 76 G C 1.708 176.576 174.900 -0.053 0.000 1.141 76 G CA 1.699 46.743 45.100 -0.092 0.000 0.763 76 G HN 0.890 nan 8.290 nan 0.000 0.554 77 A N 0.828 123.648 122.820 -0.000 0.000 1.855 77 A HA 0.079 4.399 4.320 0.000 0.000 0.215 77 A C 2.402 180.011 177.584 0.042 0.000 1.191 77 A CA 1.252 53.312 52.037 0.037 0.000 0.613 77 A CB -0.376 18.649 19.000 0.043 0.000 0.829 77 A HN 0.351 nan 8.150 nan 0.000 0.442 78 I N -0.875 119.715 120.570 0.035 0.000 2.127 78 I HA -0.298 3.872 4.170 0.000 0.000 0.241 78 I C 2.730 178.839 176.117 -0.014 0.000 1.075 78 I CA 1.838 63.142 61.300 0.006 0.000 1.334 78 I CB -0.388 37.641 38.000 0.047 0.000 1.040 78 I HN 0.368 nan 8.210 nan 0.000 0.405 79 R N -0.081 120.406 120.500 -0.022 0.000 2.139 79 R HA -0.275 4.065 4.340 0.000 0.000 0.243 79 R C 2.437 178.720 176.300 -0.027 0.000 1.145 79 R CA 1.848 57.903 56.100 -0.074 0.000 0.976 79 R CB -0.333 29.833 30.300 -0.223 0.000 0.866 79 R HN 0.417 nan 8.270 nan 0.000 0.449 80 H N -0.709 118.286 119.070 -0.125 0.000 2.333 80 H HA 0.042 4.598 4.556 0.000 0.000 0.302 80 H C 1.824 177.105 175.328 -0.078 0.000 1.075 80 H CA 1.886 57.880 56.048 -0.089 0.000 1.348 80 H CB -0.626 29.088 29.762 -0.080 0.000 1.393 80 H HN 0.306 nan 8.280 nan 0.000 0.509 81 G N 0.812 109.527 108.800 -0.141 0.000 2.459 81 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 81 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 81 G C 1.901 176.668 174.900 -0.222 0.000 1.183 81 G CA 1.172 46.108 45.100 -0.275 0.000 0.776 81 G HN 0.447 nan 8.290 nan 0.000 0.552 82 I N 0.293 120.787 120.570 -0.127 0.000 2.069 82 I HA -0.244 3.926 4.170 0.000 0.000 0.237 82 I C 2.976 179.069 176.117 -0.040 0.000 1.053 82 I CA 1.876 63.132 61.300 -0.074 0.000 1.311 82 I CB -0.739 37.248 38.000 -0.022 0.000 1.030 82 I HN 0.233 nan 8.210 nan 0.000 0.398 83 T N 0.583 115.152 114.554 0.025 0.000 2.778 83 T HA -0.199 4.151 4.350 0.000 0.000 0.269 83 T C 2.083 176.791 174.700 0.013 0.000 1.050 83 T CA 1.482 63.631 62.100 0.082 0.000 1.137 83 T CB -0.139 68.874 68.868 0.241 0.000 0.860 83 T HN 0.202 nan 8.240 nan 0.000 0.468 84 R N 0.261 120.711 120.500 -0.083 0.000 2.066 84 R HA 0.055 4.395 4.340 0.000 0.000 0.232 84 R C 2.740 178.994 176.300 -0.076 0.000 1.131 84 R CA 1.425 57.445 56.100 -0.133 0.000 0.955 84 R CB -0.795 29.318 30.300 -0.312 0.000 0.851 84 R HN 0.481 nan 8.270 nan 0.000 0.432 85 A N 0.896 123.658 122.820 -0.096 0.000 1.968 85 A HA -0.098 4.222 4.320 0.000 0.000 0.217 85 A C 2.056 179.663 177.584 0.038 0.000 1.169 85 A CA 0.738 52.764 52.037 -0.018 0.000 0.638 85 A CB -0.337 18.629 19.000 -0.056 0.000 0.812 85 A HN 0.120 nan 8.150 nan 0.000 0.446 86 L N -0.429 120.790 121.223 -0.006 0.000 2.197 86 L HA -0.233 4.107 4.340 0.000 0.000 0.215 86 L C 2.560 179.456 176.870 0.044 0.000 1.095 86 L CA 1.982 56.813 54.840 -0.014 0.000 0.764 86 L CB -0.611 41.439 42.059 -0.015 0.000 0.897 86 L HN 0.579 nan 8.230 nan 0.000 0.436 87 M N -0.639 118.993 119.600 0.053 0.000 2.132 87 M HA -0.211 4.269 4.480 0.000 0.000 0.263 87 M C 1.980 178.342 176.300 0.103 0.000 1.065 87 M CA 1.754 57.094 55.300 0.068 0.000 1.122 87 M CB -0.528 32.104 32.600 0.053 0.000 1.365 87 M HN 0.347 nan 8.290 nan 0.000 0.411 88 E N -0.763 119.534 120.200 0.163 0.000 2.130 88 E HA -0.273 4.077 4.350 0.000 0.000 0.196 88 E C 1.837 178.617 176.600 0.301 0.000 0.998 88 E CA 1.871 58.449 56.400 0.296 0.000 0.806 88 E CB -0.607 29.395 29.700 0.504 0.000 0.738 88 E HN 0.710 nan 8.360 nan 0.000 0.459 89 Y N 0.829 121.031 120.300 -0.164 0.000 2.373 89 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 89 Y C 0.096 175.902 175.900 -0.156 0.000 1.129 89 Y CA 1.147 58.946 58.100 -0.501 0.000 1.226 89 Y CB 0.731 38.750 38.460 -0.735 0.000 1.000 89 Y HN -0.162 nan 8.280 nan 0.000 0.549 90 D N -0.319 120.094 120.400 0.023 0.000 2.349 90 D HA 0.026 4.666 4.640 0.000 0.000 0.224 90 D C 0.181 176.501 176.300 0.034 0.000 1.323 90 D CA -0.120 53.875 54.000 -0.008 0.000 0.917 90 D CB 0.027 40.849 40.800 0.036 0.000 1.524 90 D HN 0.060 nan 8.370 nan 0.000 0.505 91 E N 0.961 121.177 120.200 0.027 0.000 2.333 91 E HA -0.162 4.188 4.350 0.000 0.000 0.200 91 E C 1.235 177.849 176.600 0.023 0.000 1.010 91 E CA 0.700 57.119 56.400 0.032 0.000 0.841 91 E CB 0.330 30.048 29.700 0.030 0.000 0.757 91 E HN 0.424 nan 8.360 nan 0.000 0.508 92 S N 0.347 116.056 115.700 0.015 0.000 2.335 92 S HA -0.152 4.318 4.470 0.000 0.000 0.217 92 S C 1.987 176.594 174.600 0.012 0.000 1.032 92 S CA 1.176 59.382 58.200 0.010 0.000 0.985 92 S CB -0.177 63.025 63.200 0.004 0.000 0.896 92 S HN 0.269 nan 8.310 nan 0.000 0.445 93 L N 1.138 122.373 121.223 0.019 0.000 2.450 93 L HA 0.096 4.436 4.340 0.000 0.000 0.225 93 L C 2.175 179.048 176.870 0.004 0.000 1.145 93 L CA 1.211 56.058 54.840 0.012 0.000 0.801 93 L CB -1.098 40.975 42.059 0.024 0.000 0.924 93 L HN 0.116 nan 8.230 nan 0.000 0.447 94 R N 0.442 120.951 120.500 0.015 0.000 2.094 94 R HA -0.191 4.149 4.340 0.000 0.000 0.239 94 R C 2.527 178.830 176.300 0.005 0.000 1.137 94 R CA 1.623 57.733 56.100 0.017 0.000 0.943 94 R CB -1.034 29.282 30.300 0.026 0.000 0.850 94 R HN 0.635 nan 8.270 nan 0.000 0.433 95 S N 0.676 116.377 115.700 0.002 0.000 2.381 95 S HA -0.198 4.272 4.470 0.000 0.000 0.230 95 S C 1.772 176.358 174.600 -0.022 0.000 1.052 95 S CA 1.539 59.736 58.200 -0.005 0.000 1.068 95 S CB -0.060 63.137 63.200 -0.005 0.000 0.918 95 S HN 0.253 nan 8.310 nan 0.000 0.448 96 E N 0.624 120.803 120.200 -0.035 0.000 2.152 96 E HA 0.009 4.359 4.350 0.000 0.000 0.192 96 E C 2.089 178.622 176.600 -0.111 0.000 0.983 96 E CA 0.661 57.022 56.400 -0.066 0.000 0.818 96 E CB -0.367 29.294 29.700 -0.064 0.000 0.758 96 E HN 0.567 nan 8.360 nan 0.000 0.467 97 L N 0.145 121.314 121.223 -0.090 0.000 2.093 97 L HA -0.115 4.225 4.340 0.000 0.000 0.208 97 L C 2.721 179.543 176.870 -0.080 0.000 1.085 97 L CA 1.087 55.853 54.840 -0.124 0.000 0.755 97 L CB -0.315 41.738 42.059 -0.010 0.000 0.904 97 L HN 0.026 nan 8.230 nan 0.000 0.435 98 R N 1.095 121.585 120.500 -0.017 0.000 2.081 98 R HA -0.212 4.128 4.340 0.000 0.000 0.235 98 R C 2.368 178.662 176.300 -0.009 0.000 1.131 98 R CA 1.622 57.733 56.100 0.017 0.000 0.960 98 R CB -0.188 30.125 30.300 0.022 0.000 0.856 98 R HN 0.211 nan 8.270 nan 0.000 0.436 99 K N -0.055 120.318 120.400 -0.045 0.000 2.211 99 K HA -0.115 4.205 4.320 0.000 0.000 0.204 99 K C 1.363 177.920 176.600 -0.072 0.000 1.047 99 K CA 1.585 57.842 56.287 -0.050 0.000 0.935 99 K CB -0.108 32.356 32.500 -0.060 0.000 0.728 99 K HN 0.297 nan 8.250 nan 0.000 0.452 100 A N 0.418 123.145 122.820 -0.155 0.000 2.251 100 A HA 0.244 4.564 4.320 0.000 0.000 0.209 100 A C 1.198 178.818 177.584 0.061 0.000 1.187 100 A CA 0.579 52.477 52.037 -0.231 0.000 0.823 100 A CB -0.242 18.274 19.000 -0.807 0.000 0.846 100 A HN 0.543 nan 8.150 nan 0.000 0.486 101 G N -1.419 107.453 108.800 0.120 0.000 2.225 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 101 G C 0.411 175.557 174.900 0.410 0.000 1.060 101 G CA 0.561 45.788 45.100 0.211 0.000 0.833 101 G HN 0.504 nan 8.290 nan 0.000 0.498 102 F N -0.738 119.220 119.950 0.014 0.000 2.453 102 F HA 0.038 4.565 4.527 -0.000 0.000 0.284 102 F C 2.687 178.549 175.800 0.103 0.000 1.065 102 F CA 0.577 58.602 58.000 0.041 0.000 1.411 102 F CB -0.115 38.913 39.000 0.048 0.000 1.131 102 F HN 0.240 nan 8.300 nan 0.000 0.582 103 V N -0.756 119.338 119.914 0.301 0.000 2.380 103 V HA -0.191 3.929 4.120 0.000 0.000 0.251 103 V C 1.327 177.575 176.094 0.257 0.000 1.063 103 V CA 1.465 63.915 62.300 0.249 0.000 1.055 103 V CB -1.918 29.992 31.823 0.145 0.000 0.657 103 V HN 0.392 nan 8.190 nan 0.000 0.455 104 T N -0.206 114.421 114.554 0.121 0.000 2.748 104 T HA 0.286 4.636 4.350 0.000 0.000 0.304 104 T C 0.130 174.715 174.700 -0.192 0.000 1.041 104 T CA -0.519 61.594 62.100 0.022 0.000 1.033 104 T CB 1.018 69.888 68.868 0.004 0.000 0.995 104 T HN 0.587 nan 8.240 nan 0.000 0.536 105 R N 1.188 121.576 120.500 -0.185 0.000 2.480 105 R HA 0.221 4.561 4.340 0.000 0.000 0.306 105 R C -1.284 174.912 176.300 -0.173 0.000 0.958 105 R CA -0.635 55.271 56.100 -0.324 0.000 0.861 105 R CB 1.223 31.454 30.300 -0.115 0.000 1.171 105 R HN 0.744 nan 8.270 nan 0.000 0.445 106 D N 3.627 123.914 120.400 -0.188 0.000 2.385 106 D HA 0.066 4.706 4.640 0.000 0.000 0.260 106 D C 1.026 177.284 176.300 -0.071 0.000 1.326 106 D CA 0.260 54.194 54.000 -0.109 0.000 1.023 106 D CB 0.883 41.618 40.800 -0.109 0.000 1.083 106 D HN 0.584 nan 8.370 nan 0.000 0.517 107 A N 4.553 127.344 122.820 -0.049 0.000 2.076 107 A HA -0.166 4.154 4.320 0.000 0.000 0.220 107 A C 1.340 178.909 177.584 -0.025 0.000 1.160 107 A CA 0.581 52.601 52.037 -0.028 0.000 0.653 107 A CB -0.094 18.895 19.000 -0.018 0.000 0.801 107 A HN 0.461 nan 8.150 nan 0.000 0.455 108 R N 0.267 120.749 120.500 -0.031 0.000 2.500 108 R HA 0.059 4.399 4.340 0.000 0.000 0.281 108 R C -0.235 176.051 176.300 -0.024 0.000 0.953 108 R CA 0.726 56.810 56.100 -0.026 0.000 1.108 108 R CB 0.068 30.349 30.300 -0.032 0.000 0.901 108 R HN 0.413 nan 8.270 nan 0.000 0.410 109 Q N 1.370 121.159 119.800 -0.018 0.000 2.472 109 Q HA 0.176 4.516 4.340 0.000 0.000 0.281 109 Q C -1.153 174.840 176.000 -0.012 0.000 0.997 109 Q CA -0.714 55.081 55.803 -0.014 0.000 0.828 109 Q CB 2.270 31.002 28.738 -0.010 0.000 1.443 109 Q HN 0.360 nan 8.270 nan 0.000 0.390 110 V N 2.369 122.277 119.914 -0.011 0.000 2.752 110 V HA -0.105 4.015 4.120 0.000 0.000 0.306 110 V C 0.666 176.756 176.094 -0.007 0.000 1.099 110 V CA 0.915 63.210 62.300 -0.009 0.000 1.240 110 V CB 0.186 32.004 31.823 -0.008 0.000 0.887 110 V HN 0.583 nan 8.190 nan 0.000 0.499 111 E N 3.659 123.856 120.200 -0.006 0.000 2.301 111 E HA 0.302 4.652 4.350 0.000 0.000 0.275 111 E C 0.195 176.793 176.600 -0.003 0.000 1.030 111 E CA -0.694 55.704 56.400 -0.004 0.000 0.852 111 E CB 0.879 30.576 29.700 -0.004 0.000 1.060 111 E HN 0.685 nan 8.360 nan 0.000 0.401 112 R N 2.161 122.660 120.500 -0.001 0.000 2.590 112 R HA 0.115 4.455 4.340 0.000 0.000 0.274 112 R C -0.005 176.295 176.300 -0.000 0.000 1.061 112 R CA -0.321 55.779 56.100 -0.000 0.000 1.081 112 R CB 0.633 30.934 30.300 0.000 0.000 0.984 112 R HN 0.212 nan 8.270 nan 0.000 0.448 113 K N 2.565 122.965 120.400 0.000 0.000 2.339 113 K HA 0.075 4.395 4.320 0.000 0.000 0.286 113 K C -0.842 175.759 176.600 0.001 0.000 1.050 113 K CA -0.376 55.911 56.287 0.001 0.000 0.956 113 K CB 0.646 33.147 32.500 0.001 0.000 0.990 113 K HN 0.486 nan 8.250 nan 0.000 0.475 114 K N 1.866 122.267 120.400 0.002 0.000 2.095 114 K HA 0.230 4.550 4.320 0.000 0.000 0.252 114 K C -0.486 176.115 176.600 0.002 0.000 0.977 114 K CA -0.713 55.575 56.287 0.001 0.000 0.900 114 K CB 1.616 34.117 32.500 0.001 0.000 1.060 114 K HN 0.344 nan 8.250 nan 0.000 0.449 115 V N 1.274 121.189 119.914 0.001 0.000 3.051 115 V HA 0.336 4.456 4.120 0.000 0.000 0.306 115 V C 1.249 177.343 176.094 0.001 0.000 1.083 115 V CA 1.765 64.065 62.300 0.001 0.000 1.104 115 V CB 0.541 32.364 31.823 -0.000 0.000 1.027 115 V HN 0.945 nan 8.190 nan 0.000 0.483 116 G N 3.909 112.710 108.800 0.002 0.000 2.550 116 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 116 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 116 G C 0.306 175.210 174.900 0.008 0.000 1.170 116 G CA 0.529 45.631 45.100 0.003 0.000 0.693 116 G HN 0.786 nan 8.290 nan 0.000 0.512 117 L N -0.717 120.510 121.223 0.008 0.000 2.598 117 L HA 0.570 4.910 4.340 0.000 0.000 0.202 117 L C 2.076 178.953 176.870 0.012 0.000 1.190 117 L CA 0.141 54.988 54.840 0.012 0.000 0.869 117 L CB 0.234 42.299 42.059 0.009 0.000 1.529 117 L HN 0.254 nan 8.230 nan 0.000 0.520 118 R N -0.388 120.119 120.500 0.012 0.000 2.556 118 R HA 0.163 4.503 4.340 0.000 0.000 0.276 118 R C 0.064 176.368 176.300 0.007 0.000 0.931 118 R CA 0.207 56.313 56.100 0.010 0.000 1.061 118 R CB 0.748 31.055 30.300 0.013 0.000 1.432 118 R HN 0.511 nan 8.270 nan 0.000 0.547 119 K N -0.212 120.191 120.400 0.006 0.000 3.529 119 K HA 0.118 4.438 4.320 0.000 0.000 0.163 119 K C -0.481 176.120 176.600 0.002 0.000 1.066 119 K CA 0.694 56.983 56.287 0.003 0.000 0.748 119 K CB 0.381 32.882 32.500 0.002 0.000 0.839 119 K HN 0.113 nan 8.250 nan 0.000 0.503 120 A N 0.496 123.318 122.820 0.003 0.000 3.721 120 A HA -0.281 4.039 4.320 0.000 0.000 0.270 120 A C 1.123 178.708 177.584 0.003 0.000 1.036 120 A CA 2.000 54.038 52.037 0.002 0.000 1.102 120 A CB -0.746 18.254 19.000 0.000 0.000 1.100 120 A HN 0.612 nan 8.150 nan 0.000 0.887 121 R N -2.408 118.095 120.500 0.005 0.000 3.709 121 R HA 0.121 4.461 4.340 0.000 0.000 0.111 121 R C 0.817 177.124 176.300 0.011 0.000 0.726 121 R CA 0.276 56.380 56.100 0.007 0.000 1.576 121 R CB -0.101 30.201 30.300 0.004 0.000 1.644 121 R HN 0.573 nan 8.270 nan 0.000 0.456 122 R N 4.302 124.808 120.500 0.010 0.000 2.404 122 R HA 0.051 4.391 4.340 0.000 0.000 0.315 122 R C -0.278 176.034 176.300 0.020 0.000 1.032 122 R CA 0.169 56.278 56.100 0.014 0.000 0.992 122 R CB 0.354 30.659 30.300 0.009 0.000 0.959 122 R HN 0.087 nan 8.270 nan 0.000 0.428 123 R N 5.469 125.987 120.500 0.030 0.000 2.460 123 R HA 0.482 4.822 4.340 0.000 0.000 0.303 123 R C -2.378 173.953 176.300 0.052 0.000 0.968 123 R CA -2.029 54.095 56.100 0.040 0.000 0.889 123 R CB 1.090 31.419 30.300 0.048 0.000 1.123 123 R HN 0.435 nan 8.270 nan 0.000 0.455 124 P HA -0.094 nan 4.420 nan 0.000 0.265 124 P C -0.754 176.601 177.300 0.092 0.000 1.187 124 P CA 0.072 63.205 63.100 0.055 0.000 0.766 124 P CB 0.662 32.391 31.700 0.048 0.000 0.820 125 Q N 1.821 121.654 119.800 0.055 0.000 2.421 125 Q HA 0.181 4.521 4.340 0.000 0.000 0.255 125 Q C -0.093 175.958 176.000 0.085 0.000 1.013 125 Q CA -0.172 55.646 55.803 0.025 0.000 0.895 125 Q CB 0.173 28.870 28.738 -0.068 0.000 1.271 125 Q HN 0.573 nan 8.270 nan 0.000 0.460 126 F N -0.334 119.614 119.950 -0.002 0.000 2.767 126 F HA 0.255 4.782 4.527 -0.000 0.000 0.323 126 F C 0.997 176.796 175.800 -0.002 0.000 1.091 126 F CA -0.046 57.953 58.000 -0.002 0.000 1.192 126 F CB -0.201 38.798 39.000 -0.002 0.000 1.056 126 F HN 0.871 nan 8.300 nan 0.000 0.571 127 S N 1.525 116.827 115.700 -0.663 0.000 4.105 127 S HA -0.471 3.999 4.470 0.000 0.000 0.539 127 S C 0.701 175.140 174.600 -0.268 0.000 1.658 127 S CA 1.117 59.032 58.200 -0.476 0.000 3.958 127 S CB -1.744 61.331 63.200 -0.209 0.000 1.434 127 S HN 0.811 nan 8.310 nan 0.000 0.537 128 K N 3.452 123.799 120.400 -0.090 0.000 2.438 128 K HA -0.105 4.215 4.320 0.000 0.000 0.270 128 K C 0.611 177.271 176.600 0.100 0.000 1.095 128 K CA 0.567 56.854 56.287 0.001 0.000 1.174 128 K CB 0.015 32.521 32.500 0.009 0.000 0.830 128 K HN 0.487 nan 8.250 nan 0.000 0.487 129 R N 0.000 120.578 120.500 0.129 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.213 56.100 0.189 0.000 0.921 129 R CB 0.000 30.429 30.300 0.214 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535