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 2bjo_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALFTAKVTAR GGRAGHITSD DGVLDFDIVM PNAAAAGQTG TNPEQLFAAG DATA SEQUENCE YAAcFGGALE HVAKEQNIEI DSEIEGQVSL MKDESDGGFK IGVTLVVNTK DATA SEQUENCE DLDREKAQEL VNAAHEFcPY SKATRGNVDV KLELK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.547 177.584 -0.061 0.000 1.274 2 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 2 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 3 L N 1.014 122.169 121.223 -0.112 0.000 2.049 3 L HA 0.257 5.037 4.340 0.732 0.000 0.203 3 L C 0.680 177.596 176.870 0.077 0.000 1.074 3 L CA 1.534 56.349 54.840 -0.042 0.000 0.749 3 L CB -0.287 41.729 42.059 -0.073 0.000 0.907 3 L HN 0.862 nan 8.230 nan 0.000 0.439 4 F N -3.038 116.912 119.950 0.001 0.000 2.631 4 F HA 0.624 5.583 4.527 0.719 0.000 0.308 4 F C -0.956 174.847 175.800 0.005 0.000 1.097 4 F CA -1.081 56.922 58.000 0.005 0.000 0.952 4 F CB 1.143 40.148 39.000 0.009 0.000 1.307 4 F HN -0.422 nan 8.300 nan 0.000 0.450 5 T N 2.209 116.922 114.554 0.265 0.000 2.815 5 T HA 0.748 5.537 4.350 0.732 0.000 0.289 5 T C -0.324 174.509 174.700 0.223 0.000 1.000 5 T CA -0.460 61.739 62.100 0.166 0.000 0.958 5 T CB 1.187 70.100 68.868 0.075 0.000 0.944 5 T HN 0.963 nan 8.240 nan 0.000 0.442 6 A N 3.943 126.905 122.820 0.237 0.000 2.363 6 A HA 0.671 5.430 4.320 0.732 0.000 0.270 6 A C -0.009 177.637 177.584 0.103 0.000 1.121 6 A CA -0.519 51.621 52.037 0.171 0.000 0.800 6 A CB 0.392 19.513 19.000 0.201 0.000 1.052 6 A HN 0.769 nan 8.150 nan 0.000 0.493 7 K N 1.325 121.772 120.400 0.079 0.000 2.471 7 K HA 0.617 5.376 4.320 0.732 0.000 0.252 7 K C -1.609 175.023 176.600 0.055 0.000 0.938 7 K CA -0.490 55.832 56.287 0.058 0.000 0.796 7 K CB 2.441 34.970 32.500 0.048 0.000 1.161 7 K HN 0.408 nan 8.250 nan 0.000 0.425 8 V N 1.636 121.581 119.914 0.052 0.000 2.808 8 V HA 0.400 4.960 4.120 0.732 0.000 0.308 8 V C -0.694 175.428 176.094 0.047 0.000 1.099 8 V CA -0.837 61.495 62.300 0.053 0.000 0.920 8 V CB 2.339 34.199 31.823 0.062 0.000 1.014 8 V HN 0.772 nan 8.190 nan 0.000 0.425 9 T N 3.427 118.012 114.554 0.050 0.000 2.797 9 T HA 0.720 5.509 4.350 0.732 0.000 0.279 9 T C -0.082 174.654 174.700 0.060 0.000 0.991 9 T CA -0.283 61.846 62.100 0.049 0.000 0.979 9 T CB 1.619 70.516 68.868 0.048 0.000 0.943 9 T HN 0.984 nan 8.240 nan 0.000 0.444 10 A N 3.505 126.356 122.820 0.051 0.000 2.271 10 A HA 0.654 5.413 4.320 0.732 0.000 0.317 10 A C 0.152 177.771 177.584 0.059 0.000 1.245 10 A CA -0.742 51.328 52.037 0.055 0.000 0.857 10 A CB 0.494 19.515 19.000 0.036 0.000 1.175 10 A HN 0.799 nan 8.150 nan 0.000 0.512 11 R N 2.756 123.306 120.500 0.084 0.000 2.297 11 R HA 0.516 5.295 4.340 0.732 0.000 0.308 11 R C 0.857 177.195 176.300 0.063 0.000 1.029 11 R CA 1.083 57.225 56.100 0.070 0.000 0.929 11 R CB 0.564 30.913 30.300 0.081 0.000 1.046 11 R HN 1.749 nan 8.270 nan 0.000 0.461 12 G N 2.125 110.949 108.800 0.040 0.000 2.601 12 G HA2 -0.260 4.139 3.960 0.732 0.000 0.252 12 G HA3 -0.260 4.139 3.960 0.732 0.000 0.252 12 G C 0.115 175.030 174.900 0.024 0.000 1.294 12 G CA -0.318 44.801 45.100 0.031 0.000 0.912 12 G HN 0.895 nan 8.290 nan 0.000 0.574 13 G N -1.233 107.577 108.800 0.017 0.000 3.414 13 G HA2 0.550 4.949 3.960 0.732 0.000 0.196 13 G HA3 0.550 4.949 3.960 0.732 0.000 0.196 13 G C 1.401 176.299 174.900 -0.004 0.000 1.486 13 G CA 0.857 45.959 45.100 0.003 0.000 0.811 13 G HN 1.322 nan 8.290 nan 0.000 0.704 14 R N -0.145 120.344 120.500 -0.018 0.000 2.189 14 R HA 0.245 5.024 4.340 0.732 0.000 0.223 14 R C 1.308 177.599 176.300 -0.015 0.000 1.092 14 R CA 1.530 57.610 56.100 -0.032 0.000 0.989 14 R CB -0.123 30.145 30.300 -0.052 0.000 0.876 14 R HN 0.303 nan 8.270 nan 0.000 0.457 15 A N 0.948 123.770 122.820 0.003 0.000 2.631 15 A HA 0.431 5.190 4.320 0.732 0.000 0.294 15 A C 0.601 178.211 177.584 0.044 0.000 1.156 15 A CA -0.207 51.841 52.037 0.020 0.000 0.963 15 A CB 0.456 19.466 19.000 0.017 0.000 1.202 15 A HN 0.432 nan 8.150 nan 0.000 0.523 16 G N -0.510 108.319 108.800 0.048 0.000 2.624 16 G HA2 0.445 4.844 3.960 0.732 0.000 0.217 16 G HA3 0.445 4.844 3.960 0.732 0.000 0.217 16 G C -0.403 174.585 174.900 0.147 0.000 1.506 16 G CA -0.195 44.955 45.100 0.083 0.000 1.072 16 G HN 0.599 nan 8.290 nan 0.000 0.568 17 H N -1.883 117.209 119.070 0.036 0.000 3.038 17 H HA 0.514 5.514 4.556 0.739 0.000 0.362 17 H C -0.831 174.533 175.328 0.059 0.000 1.167 17 H CA -0.848 55.232 56.048 0.054 0.000 1.197 17 H CB 1.613 31.398 29.762 0.039 0.000 1.840 17 H HN 0.548 nan 8.280 nan 0.000 0.540 18 I N 1.340 121.768 120.570 -0.238 0.000 2.474 18 I HA 0.703 5.312 4.170 0.732 0.000 0.294 18 I C -1.130 174.936 176.117 -0.084 0.000 1.005 18 I CA -0.593 60.668 61.300 -0.065 0.000 1.113 18 I CB 2.445 40.445 38.000 -0.001 0.000 1.289 18 I HN 0.486 nan 8.210 nan 0.000 0.436 19 T N 3.007 117.597 114.554 0.061 0.000 2.949 19 T HA 0.387 5.176 4.350 0.732 0.000 0.300 19 T C -0.099 174.635 174.700 0.057 0.000 0.988 19 T CA -0.753 61.390 62.100 0.072 0.000 0.993 19 T CB 1.286 70.230 68.868 0.127 0.000 0.984 19 T HN 0.863 nan 8.240 nan 0.000 0.442 20 S N 1.797 117.524 115.700 0.045 0.000 2.593 20 S HA 0.140 5.049 4.470 0.732 0.000 0.269 20 S C 1.255 175.876 174.600 0.035 0.000 1.334 20 S CA -0.395 57.832 58.200 0.046 0.000 1.015 20 S CB 0.652 63.881 63.200 0.048 0.000 0.912 20 S HN 0.768 nan 8.310 nan 0.000 0.541 21 D N 0.895 121.316 120.400 0.035 0.000 2.218 21 D HA -0.197 4.882 4.640 0.732 0.000 0.204 21 D C 0.885 177.196 176.300 0.018 0.000 0.976 21 D CA 1.496 55.513 54.000 0.027 0.000 0.853 21 D CB -0.657 40.160 40.800 0.028 0.000 0.939 21 D HN 0.751 nan 8.370 nan 0.000 0.481 22 D N -1.313 119.096 120.400 0.015 0.000 2.339 22 D HA 0.163 5.242 4.640 0.732 0.000 0.217 22 D C 1.780 178.080 176.300 0.000 0.000 1.050 22 D CA 0.584 54.587 54.000 0.005 0.000 0.856 22 D CB -0.268 40.532 40.800 0.000 0.000 0.922 22 D HN 0.342 nan 8.370 nan 0.000 0.518 23 G N -0.046 108.755 108.800 0.003 0.000 2.189 23 G HA2 -0.374 4.025 3.960 0.732 0.000 0.267 23 G HA3 -0.374 4.025 3.960 0.732 0.000 0.267 23 G C 1.177 176.059 174.900 -0.029 0.000 0.975 23 G CA 0.559 45.653 45.100 -0.010 0.000 0.644 23 G HN 0.352 nan 8.290 nan 0.000 0.537 24 V N -0.152 119.754 119.914 -0.014 0.000 2.343 24 V HA 0.044 4.603 4.120 0.732 0.000 0.247 24 V C 1.482 177.563 176.094 -0.021 0.000 1.051 24 V CA 1.590 63.882 62.300 -0.013 0.000 1.036 24 V CB -0.284 31.545 31.823 0.011 0.000 0.654 24 V HN 0.303 nan 8.190 nan 0.000 0.451 25 L N 1.547 122.778 121.223 0.013 0.000 2.264 25 L HA 0.523 5.302 4.340 0.732 0.000 0.289 25 L C -0.527 176.283 176.870 -0.099 0.000 1.044 25 L CA 0.095 54.959 54.840 0.041 0.000 0.807 25 L CB 0.613 42.775 42.059 0.170 0.000 1.192 25 L HN 0.143 nan 8.230 nan 0.000 0.425 26 D N 4.138 124.279 120.400 -0.433 0.000 2.323 26 D HA 0.407 5.486 4.640 0.732 0.000 0.242 26 D C -1.560 174.326 176.300 -0.690 0.000 1.347 26 D CA -0.029 53.759 54.000 -0.354 0.000 0.988 26 D CB 0.358 41.044 40.800 -0.190 0.000 1.314 26 D HN 0.146 nan 8.370 nan 0.000 0.564 27 F N 0.837 120.560 119.950 -0.377 0.000 2.608 27 F HA 0.278 5.248 4.527 0.738 0.000 0.309 27 F C 0.343 175.773 175.800 -0.617 0.000 1.103 27 F CA -1.017 56.784 58.000 -0.332 0.000 0.954 27 F CB 1.709 40.608 39.000 -0.169 0.000 1.267 27 F HN -0.067 nan 8.300 nan 0.000 0.444 28 D N 2.555 122.977 120.400 0.036 0.000 2.372 28 D HA 0.208 5.288 4.640 0.732 0.000 0.243 28 D C -0.023 176.314 176.300 0.062 0.000 1.121 28 D CA 0.160 54.234 54.000 0.123 0.000 0.898 28 D CB 1.131 42.047 40.800 0.194 0.000 1.202 28 D HN 0.139 nan 8.370 nan 0.000 0.428 29 I N 2.367 122.964 120.570 0.044 0.000 2.337 29 I HA 0.098 4.707 4.170 0.732 0.000 0.291 29 I C 0.038 176.164 176.117 0.015 0.000 1.046 29 I CA -0.299 61.008 61.300 0.013 0.000 1.324 29 I CB 0.532 38.536 38.000 0.007 0.000 1.409 29 I HN -0.047 nan 8.210 nan 0.000 0.494 30 V N 7.231 127.143 119.914 -0.003 0.000 2.409 30 V HA 0.346 4.905 4.120 0.732 0.000 0.290 30 V C 0.269 176.350 176.094 -0.023 0.000 1.017 30 V CA -0.776 61.521 62.300 -0.005 0.000 0.841 30 V CB 1.793 33.620 31.823 0.007 0.000 1.003 30 V HN 0.539 nan 8.190 nan 0.000 0.426 31 M N 6.151 125.734 119.600 -0.027 0.000 2.188 31 M HA 0.277 5.196 4.480 0.732 0.000 0.354 31 M C -1.458 174.826 176.300 -0.026 0.000 1.342 31 M CA -2.518 52.759 55.300 -0.038 0.000 1.117 31 M CB 0.726 33.293 32.600 -0.056 0.000 1.670 31 M HN 0.241 nan 8.290 nan 0.000 0.466 32 P HA -0.135 nan 4.420 nan 0.000 0.219 32 P C 0.790 178.085 177.300 -0.009 0.000 1.146 32 P CA 1.169 64.261 63.100 -0.013 0.000 0.808 32 P CB 0.032 31.725 31.700 -0.011 0.000 0.779 33 N N -0.404 118.288 118.700 -0.013 0.000 2.521 33 N HA 0.047 5.226 4.740 0.732 0.000 0.188 33 N C 0.427 175.933 175.510 -0.007 0.000 1.146 33 N CA 0.486 53.532 53.050 -0.006 0.000 0.893 33 N CB -0.377 38.109 38.487 -0.002 0.000 0.975 33 N HN 0.004 nan 8.380 nan 0.000 0.451 34 A N -0.784 122.030 122.820 -0.010 0.000 3.106 34 A HA 0.703 5.462 4.320 0.732 0.000 0.227 34 A C 0.090 177.672 177.584 -0.003 0.000 0.920 34 A CA -0.219 51.814 52.037 -0.007 0.000 1.088 34 A CB -0.016 18.976 19.000 -0.014 0.000 1.233 34 A HN 0.309 nan 8.150 nan 0.000 0.503 35 A N -0.160 122.660 122.820 0.000 0.000 2.959 35 A HA 0.649 5.408 4.320 0.732 0.000 0.280 35 A C 1.280 178.868 177.584 0.006 0.000 0.953 35 A CA 0.667 52.706 52.037 0.004 0.000 1.047 35 A CB -0.472 18.529 19.000 0.002 0.000 1.147 35 A HN 1.343 nan 8.150 nan 0.000 0.489 36 A N 0.062 122.886 122.820 0.006 0.000 2.019 36 A HA 0.189 4.948 4.320 0.732 0.000 0.219 36 A C 2.005 179.594 177.584 0.008 0.000 1.164 36 A CA 1.785 53.827 52.037 0.007 0.000 0.644 36 A CB -0.237 18.767 19.000 0.007 0.000 0.805 36 A HN 1.385 nan 8.150 nan 0.000 0.449 37 A N -1.650 121.176 122.820 0.010 0.000 2.278 37 A HA 0.432 5.191 4.320 0.732 0.000 0.212 37 A C 1.617 179.209 177.584 0.013 0.000 1.213 37 A CA 1.022 53.066 52.037 0.011 0.000 0.840 37 A CB -0.989 18.018 19.000 0.012 0.000 0.866 37 A HN 1.862 nan 8.150 nan 0.000 0.489 38 G N -0.577 108.231 108.800 0.013 0.000 2.160 38 G HA2 -0.248 4.151 3.960 0.732 0.000 0.244 38 G HA3 -0.248 4.151 3.960 0.732 0.000 0.244 38 G C -0.102 174.809 174.900 0.019 0.000 1.022 38 G CA 0.235 45.343 45.100 0.014 0.000 0.741 38 G HN 0.606 nan 8.290 nan 0.000 0.508 39 Q N 0.620 120.432 119.800 0.021 0.000 2.349 39 Q HA 0.477 5.256 4.340 0.732 0.000 0.287 39 Q C 0.667 176.687 176.000 0.034 0.000 1.044 39 Q CA 0.963 56.784 55.803 0.030 0.000 0.918 39 Q CB 0.575 29.331 28.738 0.030 0.000 1.242 39 Q HN 0.282 nan 8.270 nan 0.000 0.405 40 T N 1.520 116.104 114.554 0.050 0.000 2.767 40 T HA 0.771 5.560 4.350 0.732 0.000 0.284 40 T C 0.037 174.788 174.700 0.085 0.000 0.973 40 T CA -0.152 61.985 62.100 0.061 0.000 0.996 40 T CB 1.189 70.101 68.868 0.073 0.000 0.927 40 T HN 0.730 nan 8.240 nan 0.000 0.456 41 G N 1.151 109.985 108.800 0.057 0.000 2.342 41 G HA2 0.538 4.938 3.960 0.732 0.000 0.297 41 G HA3 0.538 4.938 3.960 0.732 0.000 0.297 41 G C -0.976 173.876 174.900 -0.080 0.000 1.313 41 G CA -0.496 44.635 45.100 0.051 0.000 0.830 41 G HN 0.727 nan 8.290 nan 0.000 0.506 42 T N -1.112 113.350 114.554 -0.154 0.000 2.841 42 T HA 0.754 5.543 4.350 0.732 0.000 0.276 42 T C -0.412 174.217 174.700 -0.118 0.000 1.003 42 T CA 0.007 61.963 62.100 -0.240 0.000 0.995 42 T CB 1.381 69.947 68.868 -0.503 0.000 1.260 42 T HN 1.296 nan 8.240 nan 0.000 0.581 43 N N -0.748 117.892 118.700 -0.100 0.000 2.927 43 N HA 0.439 5.619 4.740 0.732 0.000 0.248 43 N C -2.720 172.774 175.510 -0.027 0.000 1.443 43 N CA -1.293 51.724 53.050 -0.054 0.000 0.870 43 N CB 0.724 39.182 38.487 -0.048 0.000 1.444 43 N HN 0.126 nan 8.380 nan 0.000 0.519 44 P HA -0.141 nan 4.420 nan 0.000 0.217 44 P C 0.389 177.727 177.300 0.064 0.000 1.148 44 P CA 1.506 64.614 63.100 0.012 0.000 0.828 44 P CB 0.226 31.911 31.700 -0.026 0.000 0.783 45 E N -0.813 119.414 120.200 0.044 0.000 2.072 45 E HA -0.155 4.634 4.350 0.732 0.000 0.190 45 E C 2.157 178.834 176.600 0.128 0.000 0.982 45 E CA 0.918 57.375 56.400 0.094 0.000 0.803 45 E CB -0.843 28.885 29.700 0.046 0.000 0.755 45 E HN 0.346 nan 8.360 nan 0.000 0.453 46 Q N 0.077 119.909 119.800 0.054 0.000 2.119 46 Q HA -0.079 4.700 4.340 0.732 0.000 0.201 46 Q C 2.027 178.050 176.000 0.038 0.000 0.972 46 Q CA 0.832 56.648 55.803 0.020 0.000 0.847 46 Q CB -0.004 28.703 28.738 -0.050 0.000 0.903 46 Q HN 0.275 nan 8.270 nan 0.000 0.433 47 L N -0.361 120.896 121.223 0.056 0.000 2.083 47 L HA -0.157 4.622 4.340 0.732 0.000 0.209 47 L C 2.222 179.211 176.870 0.198 0.000 1.083 47 L CA 0.944 55.836 54.840 0.087 0.000 0.752 47 L CB -0.370 41.736 42.059 0.079 0.000 0.899 47 L HN 0.256 nan 8.230 nan 0.000 0.433 48 F N 0.470 120.486 119.950 0.110 0.000 2.206 48 F HA -0.139 4.439 4.527 0.084 0.000 0.298 48 F C 2.421 178.360 175.800 0.232 0.000 1.090 48 F CA 0.982 59.112 58.000 0.216 0.000 1.323 48 F CB -0.240 38.859 39.000 0.165 0.000 1.028 48 F HN -0.007 nan 8.300 nan 0.000 0.492 49 A N 0.338 123.264 122.820 0.175 0.000 1.908 49 A HA -0.109 4.650 4.320 0.732 0.000 0.218 49 A C 2.429 180.001 177.584 -0.020 0.000 1.181 49 A CA 1.860 53.928 52.037 0.051 0.000 0.627 49 A CB -1.542 17.491 19.000 0.054 0.000 0.818 49 A HN 0.461 nan 8.150 nan 0.000 0.445 50 A N -0.515 122.305 122.820 -0.000 0.000 1.865 50 A HA 0.083 4.842 4.320 0.732 0.000 0.217 50 A C 2.450 179.998 177.584 -0.060 0.000 1.191 50 A CA 2.119 54.145 52.037 -0.020 0.000 0.623 50 A CB -1.458 17.542 19.000 -0.000 0.000 0.826 50 A HN 0.749 nan 8.150 nan 0.000 0.444 51 G N -2.273 106.491 108.800 -0.060 0.000 2.402 51 G HA2 -0.206 4.193 3.960 0.732 0.000 0.216 51 G HA3 -0.206 4.193 3.960 0.732 0.000 0.216 51 G C 1.606 176.077 174.900 -0.714 0.000 1.162 51 G CA 1.208 46.197 45.100 -0.185 0.000 0.777 51 G HN 0.450 nan 8.290 nan 0.000 0.539 52 Y N 1.962 121.758 120.300 -0.841 0.000 2.220 52 Y HA 0.159 5.158 4.550 0.747 0.000 0.291 52 Y C 2.949 178.624 175.900 -0.375 0.000 1.129 52 Y CA 0.355 57.961 58.100 -0.823 0.000 1.161 52 Y CB -0.740 37.364 38.460 -0.593 0.000 0.997 52 Y HN 0.254 nan 8.280 nan 0.000 0.522 53 A N 0.308 123.066 122.820 -0.103 0.000 1.873 53 A HA -0.205 4.555 4.320 0.732 0.000 0.218 53 A C 2.546 180.121 177.584 -0.015 0.000 1.193 53 A CA 2.550 54.546 52.037 -0.069 0.000 0.629 53 A CB -1.466 17.492 19.000 -0.071 0.000 0.826 53 A HN 0.476 nan 8.150 nan 0.000 0.447 54 A N -1.061 121.723 122.820 -0.060 0.000 1.865 54 A HA -0.259 4.501 4.320 0.732 0.000 0.217 54 A C 2.490 180.059 177.584 -0.024 0.000 1.191 54 A CA 1.978 53.991 52.037 -0.039 0.000 0.623 54 A CB -1.548 17.422 19.000 -0.051 0.000 0.826 54 A HN 0.988 nan 8.150 nan 0.000 0.444 55 c N -1.836 116.698 118.600 -0.111 0.000 2.413 55 c HA -0.130 4.879 4.570 0.732 0.000 0.276 55 c C 2.436 176.593 174.090 0.112 0.000 1.236 55 c CA 1.351 57.647 56.329 -0.056 0.000 1.735 55 c CB -1.562 40.777 42.510 -0.284 0.000 2.031 55 c HN 0.597 nan 8.230 nan 0.000 0.474 56 F N 1.556 121.533 119.950 0.045 0.000 2.186 56 F HA 0.135 5.095 4.527 0.721 0.000 0.299 56 F C 2.322 178.150 175.800 0.046 0.000 1.090 56 F CA 1.909 59.961 58.000 0.087 0.000 1.307 56 F CB -0.664 38.353 39.000 0.029 0.000 1.019 56 F HN 0.305 nan 8.300 nan 0.000 0.489 57 G N -0.565 108.342 108.800 0.178 0.000 2.418 57 G HA2 -0.208 4.191 3.960 0.732 0.000 0.217 57 G HA3 -0.208 4.191 3.960 0.732 0.000 0.217 57 G C 1.940 176.859 174.900 0.033 0.000 1.158 57 G CA 0.728 45.884 45.100 0.094 0.000 0.771 57 G HN 0.557 nan 8.290 nan 0.000 0.545 58 G N 1.088 109.909 108.800 0.037 0.000 2.404 58 G HA2 0.064 4.463 3.960 0.732 0.000 0.215 58 G HA3 0.064 4.463 3.960 0.732 0.000 0.215 58 G C 2.085 176.990 174.900 0.008 0.000 1.174 58 G CA 1.538 46.657 45.100 0.033 0.000 0.780 58 G HN 0.632 nan 8.290 nan 0.000 0.537 59 A N 0.483 123.314 122.820 0.019 0.000 1.883 59 A HA -0.024 4.735 4.320 0.732 0.000 0.217 59 A C 2.380 179.843 177.584 -0.203 0.000 1.186 59 A CA 1.812 53.823 52.037 -0.043 0.000 0.624 59 A CB -0.551 18.477 19.000 0.048 0.000 0.822 59 A HN 0.420 nan 8.150 nan 0.000 0.444 60 L N -0.019 121.075 121.223 -0.215 0.000 1.989 60 L HA -0.190 4.589 4.340 0.732 0.000 0.211 60 L C 2.293 179.098 176.870 -0.108 0.000 1.071 60 L CA 2.504 57.247 54.840 -0.162 0.000 0.749 60 L CB -0.755 41.263 42.059 -0.068 0.000 0.890 60 L HN 0.543 nan 8.230 nan 0.000 0.431 61 E N -1.357 118.802 120.200 -0.069 0.000 2.086 61 E HA -0.372 4.417 4.350 0.732 0.000 0.200 61 E C 2.161 178.713 176.600 -0.081 0.000 1.012 61 E CA 1.932 58.300 56.400 -0.052 0.000 0.812 61 E CB -0.207 29.481 29.700 -0.020 0.000 0.743 61 E HN 0.689 nan 8.360 nan 0.000 0.453 62 H N 0.119 119.053 119.070 -0.226 0.000 2.299 62 H HA -0.105 4.891 4.556 0.733 0.000 0.302 62 H C 2.144 177.289 175.328 -0.305 0.000 1.078 62 H CA 2.296 58.155 56.048 -0.316 0.000 1.323 62 H CB -0.335 29.075 29.762 -0.588 0.000 1.381 62 H HN 0.103 nan 8.280 nan 0.000 0.498 63 V N -0.918 118.743 119.914 -0.421 0.000 2.407 63 V HA -0.137 4.422 4.120 0.732 0.000 0.248 63 V C 2.461 178.400 176.094 -0.259 0.000 1.055 63 V CA 1.774 63.853 62.300 -0.369 0.000 1.049 63 V CB -1.589 30.105 31.823 -0.217 0.000 0.662 63 V HN 0.562 nan 8.190 nan 0.000 0.455 64 A N 0.664 123.371 122.820 -0.189 0.000 1.877 64 A HA -0.219 4.540 4.320 0.732 0.000 0.216 64 A C 2.434 179.936 177.584 -0.137 0.000 1.186 64 A CA 2.346 54.306 52.037 -0.127 0.000 0.620 64 A CB -0.713 18.235 19.000 -0.086 0.000 0.822 64 A HN 0.638 nan 8.150 nan 0.000 0.443 65 K N -0.482 119.820 120.400 -0.164 0.000 2.057 65 K HA -0.188 4.571 4.320 0.732 0.000 0.207 65 K C 1.802 178.292 176.600 -0.183 0.000 1.049 65 K CA 1.529 57.727 56.287 -0.148 0.000 0.931 65 K CB -0.160 32.263 32.500 -0.128 0.000 0.714 65 K HN 0.402 nan 8.250 nan 0.000 0.440 66 E N 0.516 120.538 120.200 -0.297 0.000 2.171 66 E HA -0.192 4.597 4.350 0.732 0.000 0.197 66 E C 1.586 178.095 176.600 -0.152 0.000 0.997 66 E CA 1.023 57.267 56.400 -0.260 0.000 0.810 66 E CB 0.051 29.527 29.700 -0.373 0.000 0.738 66 E HN 0.409 nan 8.360 nan 0.000 0.467 67 Q N 0.336 120.055 119.800 -0.134 0.000 2.280 67 Q HA 0.075 4.854 4.340 0.732 0.000 0.202 67 Q C -0.181 175.778 176.000 -0.068 0.000 0.903 67 Q CA -0.189 55.562 55.803 -0.086 0.000 0.948 67 Q CB 0.020 28.712 28.738 -0.076 0.000 1.058 67 Q HN 0.294 nan 8.270 nan 0.000 0.493 68 N N 0.540 119.196 118.700 -0.074 0.000 2.735 68 N HA -0.208 4.971 4.740 0.732 0.000 0.248 68 N C -0.639 174.842 175.510 -0.047 0.000 1.083 68 N CA 0.592 53.609 53.050 -0.055 0.000 0.703 68 N CB -1.315 37.148 38.487 -0.041 0.000 1.005 68 N HN 0.330 nan 8.380 nan 0.000 0.550 69 I N 0.888 121.426 120.570 -0.055 0.000 2.378 69 I HA 0.140 4.749 4.170 0.732 0.000 0.291 69 I C 0.634 176.725 176.117 -0.044 0.000 0.992 69 I CA -0.463 60.811 61.300 -0.044 0.000 1.154 69 I CB 1.927 39.900 38.000 -0.044 0.000 1.315 69 I HN -0.012 nan 8.210 nan 0.000 0.448 70 E N 7.428 127.609 120.200 -0.032 0.000 2.001 70 E HA 0.338 5.127 4.350 0.732 0.000 0.279 70 E C -0.961 175.625 176.600 -0.023 0.000 1.045 70 E CA -0.398 55.986 56.400 -0.027 0.000 0.833 70 E CB 0.908 30.596 29.700 -0.021 0.000 1.077 70 E HN 0.503 nan 8.360 nan 0.000 0.397 71 I N 4.018 124.574 120.570 -0.024 0.000 2.428 71 I HA 0.124 4.733 4.170 0.732 0.000 0.296 71 I C -0.862 175.249 176.117 -0.010 0.000 0.985 71 I CA -0.759 60.531 61.300 -0.017 0.000 1.260 71 I CB 0.946 38.933 38.000 -0.021 0.000 1.389 71 I HN 0.487 nan 8.210 nan 0.000 0.484 72 D N 5.809 126.206 120.400 -0.005 0.000 2.381 72 D HA 0.249 5.328 4.640 0.732 0.000 0.235 72 D C -0.643 175.659 176.300 0.003 0.000 1.068 72 D CA -0.397 53.603 54.000 -0.001 0.000 0.832 72 D CB 1.728 42.527 40.800 -0.002 0.000 1.101 72 D HN 0.234 nan 8.370 nan 0.000 0.515 73 S N 1.728 117.433 115.700 0.008 0.000 2.482 73 S HA 0.474 5.383 4.470 0.732 0.000 0.303 73 S C -0.815 173.794 174.600 0.015 0.000 1.091 73 S CA -0.734 57.476 58.200 0.017 0.000 1.057 73 S CB 1.476 64.692 63.200 0.026 0.000 1.031 73 S HN 0.485 nan 8.310 nan 0.000 0.485 74 E N 4.198 124.407 120.200 0.014 0.000 2.260 74 E HA 0.537 5.326 4.350 0.732 0.000 0.266 74 E C -1.614 174.987 176.600 0.001 0.000 0.887 74 E CA -0.579 55.824 56.400 0.005 0.000 0.777 74 E CB 1.101 30.800 29.700 -0.002 0.000 1.205 74 E HN 0.699 nan 8.360 nan 0.000 0.414 75 I N 3.433 124.000 120.570 -0.005 0.000 2.466 75 I HA 0.259 4.868 4.170 0.732 0.000 0.289 75 I C -0.460 175.623 176.117 -0.057 0.000 1.026 75 I CA -0.633 60.648 61.300 -0.031 0.000 1.078 75 I CB 2.072 40.068 38.000 -0.007 0.000 1.249 75 I HN 0.514 nan 8.210 nan 0.000 0.429 76 E N 4.782 124.934 120.200 -0.080 0.000 2.109 76 E HA 0.510 5.299 4.350 0.732 0.000 0.278 76 E C -0.232 176.297 176.600 -0.118 0.000 0.954 76 E CA -0.576 55.776 56.400 -0.079 0.000 0.779 76 E CB 1.398 31.060 29.700 -0.063 0.000 1.093 76 E HN 0.792 nan 8.360 nan 0.000 0.401 77 G N 3.682 112.416 108.800 -0.110 0.000 2.356 77 G HA2 0.251 4.650 3.960 0.732 0.000 0.298 77 G HA3 0.251 4.650 3.960 0.732 0.000 0.298 77 G C -0.713 174.146 174.900 -0.068 0.000 1.145 77 G CA -0.383 44.639 45.100 -0.129 0.000 0.850 77 G HN 0.554 nan 8.290 nan 0.000 0.487 78 Q N 1.164 120.929 119.800 -0.059 0.000 2.347 78 Q HA 0.407 5.186 4.340 0.732 0.000 0.265 78 Q C -1.118 174.898 176.000 0.027 0.000 1.024 78 Q CA -0.600 55.193 55.803 -0.018 0.000 0.731 78 Q CB 2.815 31.532 28.738 -0.035 0.000 1.245 78 Q HN 0.315 nan 8.270 nan 0.000 0.472 79 V N 2.107 122.064 119.914 0.071 0.000 2.357 79 V HA 0.355 4.914 4.120 0.732 0.000 0.284 79 V C -0.309 175.836 176.094 0.084 0.000 1.018 79 V CA -0.414 61.965 62.300 0.133 0.000 0.841 79 V CB 1.735 33.712 31.823 0.256 0.000 0.991 79 V HN 0.681 nan 8.190 nan 0.000 0.437 80 S N 5.103 120.845 115.700 0.071 0.000 2.489 80 S HA 0.629 5.538 4.470 0.732 0.000 0.291 80 S C -0.487 174.146 174.600 0.055 0.000 1.151 80 S CA -0.420 57.811 58.200 0.051 0.000 1.082 80 S CB 1.494 64.718 63.200 0.041 0.000 1.019 80 S HN 0.573 nan 8.310 nan 0.000 0.492 81 L N 5.172 126.426 121.223 0.052 0.000 2.276 81 L HA 0.558 5.337 4.340 0.732 0.000 0.286 81 L C -0.690 176.246 176.870 0.110 0.000 1.061 81 L CA 0.231 55.114 54.840 0.071 0.000 0.807 81 L CB 0.360 42.443 42.059 0.040 0.000 1.177 81 L HN 0.537 nan 8.230 nan 0.000 0.429 82 M N 3.716 123.395 119.600 0.131 0.000 2.662 82 M HA 0.492 5.411 4.480 0.732 0.000 0.310 82 M C -0.327 176.037 176.300 0.106 0.000 1.204 82 M CA -0.994 54.369 55.300 0.104 0.000 0.891 82 M CB 1.629 34.259 32.600 0.051 0.000 1.732 82 M HN 0.352 nan 8.290 nan 0.000 0.467 83 K N 1.616 122.018 120.400 0.003 0.000 2.295 83 K HA 0.174 4.933 4.320 0.732 0.000 0.270 83 K C -0.778 175.747 176.600 -0.125 0.000 1.011 83 K CA 0.061 56.248 56.287 -0.166 0.000 0.953 83 K CB 0.417 32.807 32.500 -0.184 0.000 0.956 83 K HN 0.516 nan 8.250 nan 0.000 0.477 84 D N 2.070 122.357 120.400 -0.188 0.000 2.453 84 D HA 0.068 5.147 4.640 0.732 0.000 0.238 84 D C 0.511 176.740 176.300 -0.118 0.000 1.088 84 D CA -0.360 53.574 54.000 -0.109 0.000 0.854 84 D CB 0.926 41.680 40.800 -0.077 0.000 1.076 84 D HN 0.401 nan 8.370 nan 0.000 0.533 85 E N 1.220 121.371 120.200 -0.082 0.000 2.208 85 E HA -0.145 4.644 4.350 0.732 0.000 0.193 85 E C 1.719 178.285 176.600 -0.056 0.000 0.988 85 E CA 0.975 57.333 56.400 -0.070 0.000 0.828 85 E CB -0.360 29.309 29.700 -0.052 0.000 0.763 85 E HN 0.301 nan 8.360 nan 0.000 0.478 86 S N 1.251 116.924 115.700 -0.046 0.000 2.387 86 S HA -0.222 4.687 4.470 0.732 0.000 0.230 86 S C 1.286 175.863 174.600 -0.039 0.000 1.035 86 S CA 1.505 59.684 58.200 -0.035 0.000 1.014 86 S CB -0.436 62.748 63.200 -0.026 0.000 0.836 86 S HN 0.518 nan 8.310 nan 0.000 0.466 87 D N -1.526 118.842 120.400 -0.053 0.000 2.539 87 D HA 0.256 5.335 4.640 0.732 0.000 0.232 87 D C 1.136 177.390 176.300 -0.076 0.000 1.256 87 D CA 0.320 54.289 54.000 -0.052 0.000 0.810 87 D CB -0.458 40.320 40.800 -0.037 0.000 1.090 87 D HN 0.611 nan 8.370 nan 0.000 0.519 88 G N -0.137 108.597 108.800 -0.109 0.000 2.187 88 G HA2 -0.158 4.241 3.960 0.732 0.000 0.261 88 G HA3 -0.158 4.241 3.960 0.732 0.000 0.261 88 G C 0.664 175.409 174.900 -0.260 0.000 1.000 88 G CA 0.482 45.487 45.100 -0.158 0.000 0.718 88 G HN 0.826 nan 8.290 nan 0.000 0.519 89 G N -1.167 107.473 108.800 -0.267 0.000 2.940 89 G HA2 0.775 5.174 3.960 0.732 0.000 0.164 89 G HA3 0.775 5.174 3.960 0.732 0.000 0.164 89 G C -0.544 173.992 174.900 -0.605 0.000 1.326 89 G CA -0.993 43.926 45.100 -0.303 0.000 1.020 89 G HN 0.360 nan 8.290 nan 0.000 0.586 90 F N -0.509 119.430 119.950 -0.018 0.000 2.588 90 F HA 0.636 5.603 4.527 0.732 0.000 0.314 90 F C 0.231 176.014 175.800 -0.028 0.000 1.069 90 F CA -0.736 57.251 58.000 -0.021 0.000 0.931 90 F CB 2.811 41.798 39.000 -0.021 0.000 1.260 90 F HN 0.593 nan 8.300 nan 0.000 0.465 91 K N 0.619 121.112 120.400 0.157 0.000 2.555 91 K HA 0.807 5.566 4.320 0.732 0.000 0.279 91 K C -1.931 174.703 176.600 0.057 0.000 0.986 91 K CA -0.862 55.465 56.287 0.067 0.000 0.880 91 K CB 2.280 34.796 32.500 0.027 0.000 1.474 91 K HN 0.552 nan 8.250 nan 0.000 0.433 92 I N 0.762 121.336 120.570 0.008 0.000 2.498 92 I HA 0.519 5.128 4.170 0.732 0.000 0.301 92 I C 0.207 176.347 176.117 0.038 0.000 0.984 92 I CA -0.751 60.554 61.300 0.008 0.000 1.204 92 I CB 2.043 40.002 38.000 -0.069 0.000 1.362 92 I HN 0.814 nan 8.210 nan 0.000 0.471 93 G N 3.941 112.778 108.800 0.063 0.000 2.482 93 G HA2 0.691 5.090 3.960 0.732 0.000 0.317 93 G HA3 0.691 5.090 3.960 0.732 0.000 0.317 93 G C -1.306 173.658 174.900 0.107 0.000 1.241 93 G CA -0.476 44.669 45.100 0.075 0.000 0.967 93 G HN 0.359 nan 8.290 nan 0.000 0.482 94 V N 0.700 120.683 119.914 0.115 0.000 2.656 94 V HA 0.676 5.235 4.120 0.732 0.000 0.307 94 V C -0.096 175.987 176.094 -0.018 0.000 1.051 94 V CA -0.653 61.707 62.300 0.099 0.000 0.893 94 V CB 1.964 33.901 31.823 0.189 0.000 0.999 94 V HN 0.787 nan 8.190 nan 0.000 0.426 95 T N 5.727 120.239 114.554 -0.070 0.000 2.841 95 T HA 0.722 5.511 4.350 0.732 0.000 0.283 95 T C -0.681 173.884 174.700 -0.224 0.000 1.000 95 T CA -0.400 61.618 62.100 -0.137 0.000 0.977 95 T CB 1.253 70.064 68.868 -0.094 0.000 0.979 95 T HN 0.411 nan 8.240 nan 0.000 0.446 96 L N 2.826 123.852 121.223 -0.328 0.000 2.349 96 L HA 0.619 5.398 4.340 0.732 0.000 0.278 96 L C -0.692 175.995 176.870 -0.305 0.000 0.996 96 L CA -1.172 53.425 54.840 -0.406 0.000 0.825 96 L CB 1.817 43.443 42.059 -0.722 0.000 1.243 96 L HN 0.333 nan 8.230 nan 0.000 0.412 97 V N 4.237 124.025 119.914 -0.210 0.000 2.333 97 V HA 0.285 4.844 4.120 0.732 0.000 0.274 97 V C 0.164 176.187 176.094 -0.119 0.000 1.028 97 V CA -0.619 61.597 62.300 -0.141 0.000 0.851 97 V CB 1.677 33.444 31.823 -0.094 0.000 1.000 97 V HN 0.433 nan 8.190 nan 0.000 0.456 98 V N 4.550 124.405 119.914 -0.098 0.000 2.348 98 V HA 0.337 4.896 4.120 0.732 0.000 0.270 98 V C 0.237 176.320 176.094 -0.018 0.000 1.037 98 V CA -0.506 61.769 62.300 -0.041 0.000 0.872 98 V CB 1.353 33.176 31.823 -0.000 0.000 1.002 98 V HN 0.847 nan 8.190 nan 0.000 0.464 99 N N 3.950 122.644 118.700 -0.010 0.000 2.462 99 N HA 0.239 5.418 4.740 0.732 0.000 0.242 99 N C -0.033 175.480 175.510 0.004 0.000 1.010 99 N CA -0.306 52.740 53.050 -0.007 0.000 0.939 99 N CB 1.188 39.669 38.487 -0.011 0.000 1.127 99 N HN 0.766 nan 8.380 nan 0.000 0.509 100 T N 1.222 115.779 114.554 0.006 0.000 2.929 100 T HA 0.351 5.140 4.350 0.732 0.000 0.331 100 T C 0.170 174.871 174.700 0.002 0.000 1.120 100 T CA -0.945 61.160 62.100 0.008 0.000 0.973 100 T CB 0.505 69.380 68.868 0.012 0.000 1.036 100 T HN 0.083 nan 8.240 nan 0.000 0.502 101 K N 2.047 122.447 120.400 0.000 0.000 2.258 101 K HA 0.128 4.887 4.320 0.732 0.000 0.264 101 K C 0.662 177.261 176.600 -0.002 0.000 1.007 101 K CA -0.055 56.231 56.287 -0.002 0.000 0.941 101 K CB 0.397 32.896 32.500 -0.002 0.000 0.966 101 K HN 0.955 nan 8.250 nan 0.000 0.480 102 D N 0.184 120.582 120.400 -0.003 0.000 2.737 102 D HA -0.225 4.854 4.640 0.732 0.000 0.233 102 D C -1.318 174.980 176.300 -0.004 0.000 1.155 102 D CA 0.589 54.587 54.000 -0.004 0.000 0.667 102 D CB -0.715 40.082 40.800 -0.004 0.000 1.060 102 D HN 0.252 nan 8.370 nan 0.000 0.427 103 L N 0.797 122.018 121.223 -0.003 0.000 2.464 103 L HA 0.415 5.194 4.340 0.732 0.000 0.266 103 L C -0.867 176.002 176.870 -0.002 0.000 0.965 103 L CA -0.876 53.963 54.840 -0.003 0.000 0.833 103 L CB 1.867 43.925 42.059 -0.003 0.000 1.296 103 L HN 0.098 nan 8.230 nan 0.000 0.405 104 D N 2.961 123.360 120.400 -0.002 0.000 2.502 104 D HA -0.003 5.076 4.640 0.732 0.000 0.249 104 D C 1.068 177.369 176.300 0.001 0.000 1.188 104 D CA 0.599 54.598 54.000 -0.002 0.000 0.890 104 D CB 0.867 41.666 40.800 -0.003 0.000 1.140 104 D HN 0.554 nan 8.370 nan 0.000 0.505 105 R N 2.904 123.405 120.500 0.001 0.000 2.127 105 R HA -0.192 4.587 4.340 0.732 0.000 0.238 105 R C 1.838 178.141 176.300 0.006 0.000 1.134 105 R CA 1.459 57.561 56.100 0.003 0.000 0.975 105 R CB -0.114 30.187 30.300 0.001 0.000 0.865 105 R HN 0.662 nan 8.270 nan 0.000 0.447 106 E N 1.049 121.252 120.200 0.005 0.000 2.047 106 E HA -0.235 4.555 4.350 0.732 0.000 0.191 106 E C 1.872 178.476 176.600 0.008 0.000 0.987 106 E CA 1.249 57.653 56.400 0.006 0.000 0.799 106 E CB 0.141 29.843 29.700 0.004 0.000 0.752 106 E HN -0.022 nan 8.360 nan 0.000 0.449 107 K N 0.843 121.246 120.400 0.004 0.000 2.057 107 K HA -0.019 4.740 4.320 0.732 0.000 0.206 107 K C 1.780 178.384 176.600 0.007 0.000 1.050 107 K CA 1.443 57.731 56.287 0.002 0.000 0.935 107 K CB -0.566 31.932 32.500 -0.004 0.000 0.715 107 K HN 0.183 nan 8.250 nan 0.000 0.439 108 A N 0.617 123.442 122.820 0.009 0.000 1.892 108 A HA -0.270 4.489 4.320 0.732 0.000 0.218 108 A C 2.241 179.844 177.584 0.032 0.000 1.188 108 A CA 2.160 54.207 52.037 0.018 0.000 0.631 108 A CB -0.918 18.091 19.000 0.015 0.000 0.822 108 A HN 0.513 nan 8.150 nan 0.000 0.447 109 Q N -0.180 119.637 119.800 0.028 0.000 2.084 109 Q HA -0.196 4.583 4.340 0.732 0.000 0.202 109 Q C 1.988 178.017 176.000 0.047 0.000 0.978 109 Q CA 2.255 58.080 55.803 0.037 0.000 0.844 109 Q CB -0.392 28.361 28.738 0.026 0.000 0.898 109 Q HN 0.769 nan 8.270 nan 0.000 0.426 110 E N -0.548 119.672 120.200 0.033 0.000 2.070 110 E HA -0.215 4.575 4.350 0.732 0.000 0.197 110 E C 1.876 178.496 176.600 0.033 0.000 1.004 110 E CA 1.452 57.870 56.400 0.031 0.000 0.805 110 E CB -0.185 29.524 29.700 0.015 0.000 0.744 110 E HN 0.460 nan 8.360 nan 0.000 0.451 111 L N 0.147 121.384 121.223 0.023 0.000 2.093 111 L HA -0.159 4.620 4.340 0.732 0.000 0.208 111 L C 2.560 179.453 176.870 0.038 0.000 1.085 111 L CA 0.549 55.394 54.840 0.009 0.000 0.755 111 L CB -0.309 41.745 42.059 -0.008 0.000 0.904 111 L HN 0.077 nan 8.230 nan 0.000 0.435 112 V N 0.245 120.221 119.914 0.103 0.000 2.287 112 V HA -0.293 4.266 4.120 0.732 0.000 0.248 112 V C 2.267 178.515 176.094 0.257 0.000 1.053 112 V CA 1.937 64.378 62.300 0.236 0.000 1.027 112 V CB -0.716 31.244 31.823 0.228 0.000 0.646 112 V HN 0.495 nan 8.190 nan 0.000 0.447 113 N N 0.662 119.465 118.700 0.172 0.000 2.104 113 N HA -0.164 5.015 4.740 0.732 0.000 0.190 113 N C 1.869 177.481 175.510 0.169 0.000 1.024 113 N CA 1.844 55.002 53.050 0.180 0.000 0.853 113 N CB -0.614 37.943 38.487 0.117 0.000 1.008 113 N HN 0.517 nan 8.380 nan 0.000 0.424 114 A N 0.885 123.762 122.820 0.094 0.000 1.898 114 A HA 0.075 4.834 4.320 0.732 0.000 0.216 114 A C 2.369 179.982 177.584 0.047 0.000 1.181 114 A CA 1.891 53.964 52.037 0.060 0.000 0.620 114 A CB -0.879 18.127 19.000 0.009 0.000 0.819 114 A HN 0.316 nan 8.150 nan 0.000 0.442 115 A N -1.057 121.726 122.820 -0.061 0.000 1.933 115 A HA -0.209 4.550 4.320 0.732 0.000 0.218 115 A C 2.033 179.505 177.584 -0.187 0.000 1.175 115 A CA 2.161 54.033 52.037 -0.274 0.000 0.628 115 A CB -0.858 17.693 19.000 -0.749 0.000 0.814 115 A HN 0.716 nan 8.150 nan 0.000 0.444 116 H N 0.288 119.339 119.070 -0.032 0.000 2.421 116 H HA -0.052 4.939 4.556 0.725 0.000 0.298 116 H C 1.863 177.312 175.328 0.202 0.000 1.087 116 H CA 1.883 58.110 56.048 0.299 0.000 1.330 116 H CB -0.038 29.973 29.762 0.414 0.000 1.388 116 H HN 0.646 nan 8.280 nan 0.000 0.526 117 E N -1.213 119.041 120.200 0.091 0.000 2.158 117 E HA -0.124 4.665 4.350 0.732 0.000 0.191 117 E C 1.742 178.377 176.600 0.058 0.000 0.982 117 E CA 0.716 57.127 56.400 0.019 0.000 0.823 117 E CB -0.174 29.562 29.700 0.058 0.000 0.766 117 E HN 0.456 nan 8.360 nan 0.000 0.468 118 F N 1.823 121.761 119.950 -0.021 0.000 2.149 118 F HA -0.019 4.947 4.527 0.731 0.000 0.294 118 F C 1.338 177.129 175.800 -0.015 0.000 1.095 118 F CA 0.249 58.240 58.000 -0.014 0.000 1.276 118 F CB 0.079 39.084 39.000 0.008 0.000 1.023 118 F HN -0.068 nan 8.300 nan 0.000 0.480 119 c N 4.175 122.850 118.600 0.126 0.000 2.601 119 c HA 0.080 5.089 4.570 0.732 0.000 0.405 119 c C -0.964 173.136 174.090 0.017 0.000 1.441 119 c CA -1.325 55.072 56.329 0.112 0.000 1.555 119 c CB -0.038 42.635 42.510 0.271 0.000 2.450 119 c HN 0.311 nan 8.230 nan 0.000 0.614 120 P HA -0.104 nan 4.420 nan 0.000 0.221 120 P C 0.703 178.024 177.300 0.034 0.000 1.145 120 P CA 1.535 64.612 63.100 -0.039 0.000 0.795 120 P CB -0.086 31.590 31.700 -0.040 0.000 0.775 121 Y N -0.798 119.393 120.300 -0.181 0.000 2.314 121 Y HA -0.060 4.879 4.550 0.649 0.000 0.293 121 Y C 2.548 178.251 175.900 -0.328 0.000 1.129 121 Y CA 0.936 58.817 58.100 -0.365 0.000 1.201 121 Y CB -1.018 36.916 38.460 -0.876 0.000 0.999 121 Y HN -0.062 nan 8.280 nan 0.000 0.541 122 S N -0.146 115.601 115.700 0.078 0.000 2.355 122 S HA -0.169 4.741 4.470 0.732 0.000 0.222 122 S C 1.958 176.589 174.600 0.053 0.000 1.031 122 S CA 1.247 59.583 58.200 0.227 0.000 0.993 122 S CB -0.165 63.216 63.200 0.302 0.000 0.859 122 S HN 0.409 nan 8.310 nan 0.000 0.453 123 K N 1.451 121.842 120.400 -0.014 0.000 2.063 123 K HA -0.061 4.698 4.320 0.732 0.000 0.208 123 K C 2.358 178.937 176.600 -0.035 0.000 1.048 123 K CA 1.280 57.540 56.287 -0.046 0.000 0.928 123 K CB -0.333 32.121 32.500 -0.076 0.000 0.713 123 K HN 0.340 nan 8.250 nan 0.000 0.442 124 A N 1.189 123.982 122.820 -0.045 0.000 1.930 124 A HA -0.134 4.625 4.320 0.732 0.000 0.217 124 A C 2.166 179.734 177.584 -0.026 0.000 1.175 124 A CA 2.081 54.080 52.037 -0.062 0.000 0.627 124 A CB -0.709 18.215 19.000 -0.126 0.000 0.815 124 A HN 0.479 nan 8.150 nan 0.000 0.443 125 T N -3.289 111.281 114.554 0.027 0.000 3.086 125 T HA 0.189 4.978 4.350 0.732 0.000 0.250 125 T C 0.797 175.554 174.700 0.096 0.000 1.074 125 T CA -0.188 61.960 62.100 0.080 0.000 0.988 125 T CB -0.376 68.608 68.868 0.193 0.000 0.988 125 T HN 0.377 nan 8.240 nan 0.000 0.530 126 R N 1.266 121.810 120.500 0.073 0.000 2.486 126 R HA 0.231 5.010 4.340 0.732 0.000 0.304 126 R C 1.570 177.904 176.300 0.057 0.000 0.913 126 R CA 1.399 57.540 56.100 0.068 0.000 1.124 126 R CB -0.662 29.652 30.300 0.023 0.000 0.891 126 R HN 0.575 nan 8.270 nan 0.000 0.410 127 G N 3.457 112.302 108.800 0.075 0.000 2.212 127 G HA2 -0.327 4.072 3.960 0.732 0.000 0.266 127 G HA3 -0.327 4.072 3.960 0.732 0.000 0.266 127 G C 0.435 175.364 174.900 0.048 0.000 0.978 127 G CA 0.525 45.659 45.100 0.057 0.000 0.632 127 G HN 0.712 nan 8.290 nan 0.000 0.537 128 N N -0.864 117.867 118.700 0.051 0.000 2.397 128 N HA 0.230 5.409 4.740 0.732 0.000 0.190 128 N C 0.314 175.850 175.510 0.043 0.000 1.099 128 N CA 0.876 53.946 53.050 0.034 0.000 0.876 128 N CB 1.057 39.552 38.487 0.014 0.000 1.143 128 N HN 0.346 nan 8.380 nan 0.000 0.468 129 V N 1.766 121.727 119.914 0.078 0.000 2.540 129 V HA 0.187 4.746 4.120 0.732 0.000 0.302 129 V C -0.434 175.728 176.094 0.114 0.000 1.035 129 V CA -1.145 61.213 62.300 0.097 0.000 0.873 129 V CB 2.526 34.435 31.823 0.143 0.000 0.992 129 V HN -0.004 nan 8.190 nan 0.000 0.428 130 D N 3.688 124.140 120.400 0.085 0.000 2.346 130 D HA 0.182 5.261 4.640 0.732 0.000 0.260 130 D C -0.672 175.675 176.300 0.077 0.000 1.252 130 D CA 0.315 54.357 54.000 0.069 0.000 0.895 130 D CB 1.216 42.041 40.800 0.042 0.000 1.097 130 D HN 0.253 nan 8.370 nan 0.000 0.489 131 V N 5.635 125.594 119.914 0.076 0.000 2.378 131 V HA 0.256 4.815 4.120 0.732 0.000 0.288 131 V C 0.305 176.353 176.094 -0.077 0.000 1.016 131 V CA -0.804 61.516 62.300 0.032 0.000 0.840 131 V CB 1.520 33.418 31.823 0.126 0.000 0.994 131 V HN 0.328 nan 8.190 nan 0.000 0.431 132 K N 5.787 126.117 120.400 -0.118 0.000 2.213 132 K HA 0.653 5.413 4.320 0.732 0.000 0.270 132 K C -1.095 175.366 176.600 -0.233 0.000 1.002 132 K CA -0.527 55.677 56.287 -0.137 0.000 0.868 132 K CB 1.948 34.392 32.500 -0.092 0.000 1.093 132 K HN 0.512 nan 8.250 nan 0.000 0.454 133 L N 3.606 124.687 121.223 -0.236 0.000 2.276 133 L HA 0.356 5.135 4.340 0.732 0.000 0.286 133 L C -0.145 176.623 176.870 -0.170 0.000 1.024 133 L CA -0.395 54.276 54.840 -0.281 0.000 0.826 133 L CB 0.910 42.808 42.059 -0.270 0.000 1.211 133 L HN 0.563 nan 8.230 nan 0.000 0.422 134 E N 3.578 123.678 120.200 -0.166 0.000 2.256 134 E HA 0.647 5.436 4.350 0.732 0.000 0.267 134 E C -0.955 175.595 176.600 -0.083 0.000 0.892 134 E CA -0.789 55.549 56.400 -0.103 0.000 0.775 134 E CB 3.158 32.801 29.700 -0.095 0.000 1.207 134 E HN 0.417 nan 8.360 nan 0.000 0.420 135 L N 1.664 122.857 121.223 -0.050 0.000 2.347 135 L HA 0.632 5.411 4.340 0.732 0.000 0.268 135 L C -0.135 176.718 176.870 -0.028 0.000 1.019 135 L CA -0.559 54.262 54.840 -0.032 0.000 0.806 135 L CB 1.211 43.261 42.059 -0.015 0.000 1.339 135 L HN 0.635 nan 8.230 nan 0.000 0.463 136 K N 0.000 120.389 120.400 -0.019 0.000 2.780 136 K HA 0.000 4.759 4.320 0.732 0.000 0.191 136 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 136 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543