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 3muh_1_L DATA FIRST_RESID 2 DATA SEQUENCE SALTQPASXV SGSPGQSITI ScNGTVGGYE SVSWYQQHPG KAPKVVIYDV DATA SEQUENCE SKRPSGVSNR FSGSKSGNTA SLTISGLQAE DEGDYYcKSL TSTRRVFGTG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP T 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 A N 0.096 122.923 122.820 0.013 0.000 2.498 3 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 3 A C -1.496 176.101 177.584 0.022 0.000 1.075 3 A CA -0.494 51.558 52.037 0.025 0.000 0.714 3 A CB 0.923 19.957 19.000 0.058 0.000 1.299 3 A HN 1.028 nan 8.150 nan 0.000 0.407 4 L N 1.676 122.912 121.223 0.022 0.000 2.360 4 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 4 L C 0.571 177.473 176.870 0.053 0.000 1.121 4 L CA 0.608 55.461 54.840 0.021 0.000 0.845 4 L CB 0.742 42.797 42.059 -0.007 0.000 1.143 4 L HN 0.733 nan 8.230 nan 0.000 0.452 5 T N 4.870 119.456 114.554 0.053 0.000 2.780 5 T HA 0.542 4.892 4.350 -0.000 0.000 0.294 5 T C -0.047 174.705 174.700 0.085 0.000 0.949 5 T CA -0.584 61.556 62.100 0.066 0.000 1.074 5 T CB 0.698 69.599 68.868 0.055 0.000 0.910 5 T HN 0.609 nan 8.240 nan 0.000 0.501 6 Q N 2.380 122.240 119.800 0.099 0.000 2.421 6 Q HA 0.619 4.959 4.340 -0.000 0.000 0.280 6 Q C -3.019 173.041 176.000 0.100 0.000 1.085 6 Q CA -2.591 53.287 55.803 0.124 0.000 0.807 6 Q CB 1.423 30.268 28.738 0.179 0.000 1.405 6 Q HN 0.255 nan 8.270 nan 0.000 0.419 7 P HA -0.044 nan 4.420 nan 0.000 0.269 7 P C -0.304 177.033 177.300 0.062 0.000 1.217 7 P CA 0.266 63.407 63.100 0.067 0.000 0.783 7 P CB 0.833 32.567 31.700 0.057 0.000 0.898 8 A N 1.373 124.222 122.820 0.049 0.000 1.855 8 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 8 A C 1.420 179.028 177.584 0.039 0.000 1.195 8 A CA 1.536 53.599 52.037 0.043 0.000 0.610 8 A CB -0.618 18.405 19.000 0.038 0.000 0.837 8 A HN 0.626 nan 8.150 nan 0.000 0.444 12 S N 1.871 117.578 115.700 0.010 0.000 2.513 12 S HA 0.946 5.416 4.470 -0.000 0.000 0.299 12 S C 0.125 174.725 174.600 0.000 0.000 1.087 12 S CA -0.241 57.969 58.200 0.016 0.000 1.012 12 S CB 2.127 65.340 63.200 0.023 0.000 1.044 12 S HN 1.339 nan 8.310 nan 0.000 0.485 13 G N 0.737 109.539 108.800 0.002 0.000 2.612 13 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 13 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 13 G C -1.112 173.785 174.900 -0.005 0.000 1.336 13 G CA -0.593 44.499 45.100 -0.014 0.000 0.953 13 G HN 0.591 nan 8.290 nan 0.000 0.482 14 S N 1.156 116.848 115.700 -0.013 0.000 2.554 14 S HA 0.514 4.984 4.470 -0.000 0.000 0.278 14 S C -2.483 172.106 174.600 -0.018 0.000 1.242 14 S CA -0.878 57.316 58.200 -0.010 0.000 1.051 14 S CB 1.646 64.840 63.200 -0.011 0.000 0.986 14 S HN 0.386 nan 8.310 nan 0.000 0.502 15 P HA 0.244 nan 4.420 nan 0.000 0.264 15 P C 0.841 178.124 177.300 -0.028 0.000 1.236 15 P CA 0.675 63.763 63.100 -0.021 0.000 0.811 15 P CB -0.004 31.685 31.700 -0.019 0.000 0.840 16 G N 1.964 110.741 108.800 -0.037 0.000 2.705 16 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.193 16 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.193 16 G C 0.088 174.956 174.900 -0.052 0.000 1.015 16 G CA -0.522 44.553 45.100 -0.041 0.000 0.743 16 G HN 0.438 nan 8.290 nan 0.000 0.476 17 Q N 1.121 120.889 119.800 -0.054 0.000 2.471 17 Q HA 0.596 4.936 4.340 -0.000 0.000 0.223 17 Q C 0.115 176.062 176.000 -0.089 0.000 1.045 17 Q CA 0.327 56.092 55.803 -0.062 0.000 0.956 17 Q CB 0.887 29.593 28.738 -0.053 0.000 1.249 17 Q HN 0.304 nan 8.270 nan 0.000 0.549 18 S N 0.126 115.769 115.700 -0.094 0.000 2.617 18 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 18 S C -0.284 174.239 174.600 -0.128 0.000 1.189 18 S CA -0.535 57.590 58.200 -0.125 0.000 1.036 18 S CB 0.816 63.949 63.200 -0.113 0.000 1.014 18 S HN 0.413 nan 8.310 nan 0.000 0.522 19 I N 1.402 121.869 120.570 -0.171 0.000 2.619 19 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 19 I C -0.838 175.160 176.117 -0.199 0.000 1.100 19 I CA 0.143 61.341 61.300 -0.170 0.000 1.043 19 I CB 2.411 40.303 38.000 -0.180 0.000 1.239 19 I HN 0.540 nan 8.210 nan 0.000 0.420 20 T N 7.352 121.811 114.554 -0.158 0.000 2.809 20 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 20 T C -0.388 174.227 174.700 -0.142 0.000 0.992 20 T CA -0.223 61.777 62.100 -0.167 0.000 0.957 20 T CB 0.609 69.403 68.868 -0.125 0.000 0.942 20 T HN 0.233 nan 8.240 nan 0.000 0.439 21 I N 3.508 123.955 120.570 -0.206 0.000 2.330 21 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 21 I C 0.936 177.057 176.117 0.007 0.000 1.001 21 I CA -0.633 60.606 61.300 -0.102 0.000 1.193 21 I CB 1.237 39.165 38.000 -0.119 0.000 1.345 21 I HN 0.622 nan 8.210 nan 0.000 0.461 22 S N 4.424 120.199 115.700 0.124 0.000 2.645 22 S HA 0.483 4.953 4.470 -0.000 0.000 0.266 22 S C -0.262 174.556 174.600 0.362 0.000 1.258 22 S CA -0.703 57.624 58.200 0.211 0.000 0.990 22 S CB 1.849 65.123 63.200 0.122 0.000 0.967 22 S HN 0.777 nan 8.310 nan 0.000 0.556 23 c N 2.552 121.341 118.600 0.314 0.000 3.171 23 c HA 0.468 5.038 4.570 -0.000 0.000 0.336 23 c C -1.312 172.850 174.090 0.119 0.000 1.035 23 c CA -0.807 55.644 56.329 0.204 0.000 1.361 23 c CB -1.142 41.441 42.510 0.121 0.000 1.804 23 c HN 0.861 nan 8.230 nan 0.000 0.535 24 N N 2.829 121.583 118.700 0.090 0.000 2.458 24 N HA 0.633 5.373 4.740 -0.000 0.000 0.270 24 N C 0.430 175.965 175.510 0.041 0.000 1.102 24 N CA 0.642 53.730 53.050 0.063 0.000 0.967 24 N CB 1.830 40.352 38.487 0.057 0.000 1.078 24 N HN 0.944 nan 8.380 nan 0.000 0.471 25 G N -0.669 108.151 108.800 0.034 0.000 3.166 25 G HA2 0.339 4.299 3.960 -0.000 0.000 0.267 25 G HA3 0.339 4.299 3.960 -0.000 0.000 0.267 25 G C 0.114 175.027 174.900 0.022 0.000 1.256 25 G CA -0.227 44.886 45.100 0.022 0.000 0.859 25 G HN 0.403 nan 8.290 nan 0.000 0.590 26 T N -1.540 113.027 114.554 0.021 0.000 2.975 26 T HA 0.250 4.600 4.350 -0.000 0.000 0.261 26 T C 1.865 176.580 174.700 0.026 0.000 0.984 26 T CA 1.354 63.467 62.100 0.021 0.000 0.911 26 T CB -0.128 68.752 68.868 0.020 0.000 1.127 26 T HN 1.037 nan 8.240 nan 0.000 0.514 27 V N 0.706 120.664 119.914 0.073 0.000 0.617 27 V HA -0.373 3.747 4.120 -0.000 0.000 0.076 27 V C 2.279 178.398 176.094 0.043 0.000 2.512 27 V CA 2.334 64.668 62.300 0.057 0.000 3.618 27 V CB -1.929 29.918 31.823 0.039 0.000 1.104 27 V HN 0.619 nan 8.190 nan 0.000 1.046 28 G N -1.062 107.751 108.800 0.022 0.000 2.408 28 G HA2 0.114 4.073 3.960 -0.000 0.000 0.217 28 G HA3 0.114 4.073 3.960 -0.000 0.000 0.217 28 G C 1.171 176.015 174.900 -0.093 0.000 1.150 28 G CA 1.111 46.199 45.100 -0.020 0.000 0.776 28 G HN 1.103 nan 8.290 nan 0.000 0.542 29 G N -1.673 107.015 108.800 -0.186 0.000 3.192 29 G HA2 0.448 4.408 3.960 -0.000 0.000 0.239 29 G HA3 0.448 4.408 3.960 -0.000 0.000 0.239 29 G C -0.375 174.006 174.900 -0.865 0.000 1.084 29 G CA -0.330 44.471 45.100 -0.498 0.000 0.784 29 G HN 0.284 nan 8.290 nan 0.000 0.540 30 Y N -0.352 119.947 120.300 -0.001 0.000 2.512 30 Y HA 0.463 5.013 4.550 -0.000 0.000 0.348 30 Y C 0.195 176.098 175.900 0.006 0.000 0.990 30 Y CA -1.300 56.800 58.100 0.000 0.000 1.033 30 Y CB 1.786 40.243 38.460 -0.006 0.000 1.259 30 Y HN -0.147 nan 8.280 nan 0.000 0.461 31 E N 0.869 121.164 120.200 0.158 0.000 2.336 31 E HA 0.172 4.522 4.350 -0.000 0.000 0.214 31 E C -0.118 176.543 176.600 0.101 0.000 1.144 31 E CA 0.057 56.515 56.400 0.097 0.000 1.294 31 E CB 0.450 30.189 29.700 0.065 0.000 1.263 31 E HN 0.473 nan 8.360 nan 0.000 0.439 32 S N 0.202 115.971 115.700 0.115 0.000 2.754 32 S HA 0.091 4.561 4.470 -0.000 0.000 0.247 32 S C 0.160 174.795 174.600 0.059 0.000 1.031 32 S CA -0.279 57.972 58.200 0.086 0.000 1.014 32 S CB 0.877 64.116 63.200 0.066 0.000 0.918 32 S HN 0.161 nan 8.310 nan 0.000 0.519 33 V N 3.478 123.423 119.914 0.051 0.000 2.521 33 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 33 V C -0.302 175.794 176.094 0.003 0.000 1.034 33 V CA 0.309 62.604 62.300 -0.008 0.000 1.045 33 V CB 0.950 32.763 31.823 -0.017 0.000 0.974 33 V HN 0.477 nan 8.190 nan 0.000 0.480 34 S N 5.627 121.280 115.700 -0.078 0.000 2.568 34 S HA 0.724 5.194 4.470 -0.000 0.000 0.293 34 S C -1.443 173.055 174.600 -0.170 0.000 1.089 34 S CA -0.726 57.463 58.200 -0.018 0.000 0.945 34 S CB 1.476 64.700 63.200 0.040 0.000 1.077 34 S HN 0.739 nan 8.310 nan 0.000 0.485 35 W N 0.747 122.075 121.300 0.047 0.000 2.587 35 W HA 0.657 5.317 4.660 -0.000 0.000 0.324 35 W C -1.074 175.443 176.519 -0.004 0.000 1.040 35 W CA -0.567 56.864 57.345 0.143 0.000 1.222 35 W CB 0.927 30.489 29.460 0.170 0.000 1.381 35 W HN 0.631 nan 8.180 nan 0.000 0.483 36 Y N 1.325 121.866 120.300 0.402 0.000 2.549 36 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 36 Y C 0.068 176.106 175.900 0.229 0.000 1.053 36 Y CA -1.253 56.998 58.100 0.252 0.000 1.105 36 Y CB 2.169 40.743 38.460 0.190 0.000 1.258 36 Y HN 0.379 nan 8.280 nan 0.000 0.478 37 Q N 1.580 121.485 119.800 0.175 0.000 2.321 37 Q HA 0.468 4.808 4.340 -0.000 0.000 0.270 37 Q C -1.636 174.293 176.000 -0.119 0.000 1.032 37 Q CA -1.206 54.491 55.803 -0.177 0.000 0.784 37 Q CB 2.203 30.715 28.738 -0.377 0.000 1.264 37 Q HN 0.443 nan 8.270 nan 0.000 0.448 38 Q N 2.786 122.545 119.800 -0.068 0.000 2.340 38 Q HA 0.324 4.664 4.340 -0.000 0.000 0.259 38 Q C -1.199 174.877 176.000 0.128 0.000 0.964 38 Q CA -0.194 55.643 55.803 0.058 0.000 0.900 38 Q CB 1.387 30.246 28.738 0.201 0.000 1.228 38 Q HN 0.733 nan 8.270 nan 0.000 0.449 39 H N 2.720 121.802 119.070 0.019 0.000 2.463 39 H HA 0.142 4.698 4.556 -0.000 0.000 0.332 39 H C -1.365 174.005 175.328 0.069 0.000 1.127 39 H CA -2.245 53.831 56.048 0.046 0.000 1.238 39 H CB 1.643 31.426 29.762 0.034 0.000 1.478 39 H HN 0.335 nan 8.280 nan 0.000 0.499 40 P HA -0.226 nan 4.420 nan 0.000 0.212 40 P C 1.147 178.517 177.300 0.116 0.000 1.128 40 P CA 1.757 64.945 63.100 0.147 0.000 0.961 40 P CB -0.066 31.731 31.700 0.162 0.000 0.782 41 G N -1.519 107.351 108.800 0.117 0.000 3.562 41 G HA2 0.141 4.100 3.960 -0.000 0.000 0.279 41 G HA3 0.141 4.100 3.960 -0.000 0.000 0.279 41 G C 0.126 175.070 174.900 0.074 0.000 1.314 41 G CA 0.045 45.197 45.100 0.085 0.000 1.189 41 G HN 0.154 nan 8.290 nan 0.000 0.562 42 K N -0.227 120.224 120.400 0.084 0.000 2.350 42 K HA 0.771 5.091 4.320 -0.000 0.000 0.241 42 K C -0.221 176.398 176.600 0.031 0.000 0.994 42 K CA -0.615 55.709 56.287 0.062 0.000 0.839 42 K CB 1.921 34.474 32.500 0.088 0.000 1.244 42 K HN 0.061 nan 8.250 nan 0.000 0.443 43 A N 2.046 124.872 122.820 0.010 0.000 2.306 43 A HA 0.616 4.936 4.320 -0.000 0.000 0.314 43 A C -2.326 175.259 177.584 0.002 0.000 1.164 43 A CA -1.586 50.448 52.037 -0.006 0.000 0.822 43 A CB -0.097 18.898 19.000 -0.008 0.000 1.130 43 A HN 0.474 nan 8.150 nan 0.000 0.496 44 P HA 0.054 nan 4.420 nan 0.000 0.266 44 P C -0.566 176.820 177.300 0.143 0.000 1.186 44 P CA 0.250 63.404 63.100 0.090 0.000 0.767 44 P CB 0.392 32.130 31.700 0.063 0.000 0.820 45 K N 2.297 122.769 120.400 0.119 0.000 2.426 45 K HA 0.307 4.627 4.320 -0.000 0.000 0.254 45 K C -1.202 175.372 176.600 -0.044 0.000 0.936 45 K CA -0.815 55.483 56.287 0.018 0.000 0.801 45 K CB 1.547 33.999 32.500 -0.080 0.000 1.139 45 K HN 0.117 nan 8.250 nan 0.000 0.424 46 V N 5.307 125.123 119.914 -0.163 0.000 2.479 46 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 46 V C 1.319 177.315 176.094 -0.162 0.000 1.031 46 V CA 0.017 62.121 62.300 -0.327 0.000 1.038 46 V CB 0.876 32.493 31.823 -0.344 0.000 0.981 46 V HN 0.694 nan 8.190 nan 0.000 0.478 47 V N 3.597 123.438 119.914 -0.122 0.000 3.085 47 V HA 0.419 4.539 4.120 -0.000 0.000 0.245 47 V C 0.541 176.624 176.094 -0.017 0.000 1.114 47 V CA 0.445 62.640 62.300 -0.174 0.000 1.108 47 V CB 0.393 31.960 31.823 -0.427 0.000 0.798 47 V HN 0.528 nan 8.190 nan 0.000 0.471 48 I N 1.644 122.284 120.570 0.115 0.000 2.607 48 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 48 I C -1.130 175.125 176.117 0.229 0.000 1.129 48 I CA -0.939 60.467 61.300 0.177 0.000 1.042 48 I CB 2.077 40.218 38.000 0.236 0.000 1.242 48 I HN 0.506 nan 8.210 nan 0.000 0.421 49 Y N 2.490 122.826 120.300 0.059 0.000 2.576 49 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 49 Y C -0.085 175.850 175.900 0.059 0.000 1.018 49 Y CA -1.178 56.941 58.100 0.031 0.000 1.050 49 Y CB 1.039 39.489 38.460 -0.017 0.000 1.280 49 Y HN 0.541 nan 8.280 nan 0.000 0.474 50 D N 1.785 122.251 120.400 0.110 0.000 2.686 50 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 50 D C 0.762 177.055 176.300 -0.011 0.000 1.160 50 D CA 1.360 55.382 54.000 0.037 0.000 0.645 50 D CB -1.097 39.721 40.800 0.032 0.000 1.039 50 D HN 0.933 nan 8.370 nan 0.000 0.423 51 V N -2.517 117.433 119.914 0.060 0.000 0.500 51 V HA -0.421 3.699 4.120 -0.000 0.000 0.092 51 V C 1.541 177.686 176.094 0.086 0.000 2.319 51 V CA 2.645 65.007 62.300 0.103 0.000 3.608 51 V CB -1.648 30.217 31.823 0.071 0.000 0.893 51 V HN 0.758 nan 8.190 nan 0.000 0.936 52 S N -1.316 114.371 115.700 -0.022 0.000 2.960 52 S HA 0.398 4.868 4.470 -0.000 0.000 0.256 52 S C -0.141 174.390 174.600 -0.115 0.000 1.017 52 S CA -0.108 58.069 58.200 -0.038 0.000 1.144 52 S CB 0.409 63.592 63.200 -0.028 0.000 1.109 52 S HN 0.747 nan 8.310 nan 0.000 0.638 53 K N 2.980 123.214 120.400 -0.276 0.000 2.211 53 K HA 0.395 4.715 4.320 -0.000 0.000 0.275 53 K C 0.039 176.445 176.600 -0.323 0.000 1.024 53 K CA -0.517 55.509 56.287 -0.435 0.000 0.887 53 K CB 1.053 32.991 32.500 -0.937 0.000 1.084 53 K HN 0.454 nan 8.250 nan 0.000 0.463 54 R N 3.309 123.755 120.500 -0.090 0.000 2.312 54 R HA 0.410 4.750 4.340 -0.000 0.000 0.311 54 R C -2.553 173.852 176.300 0.174 0.000 1.004 54 R CA -1.788 54.342 56.100 0.049 0.000 0.902 54 R CB 0.500 30.827 30.300 0.045 0.000 1.073 54 R HN 0.255 nan 8.270 nan 0.000 0.457 55 P HA 0.035 nan 4.420 nan 0.000 0.275 55 P C -0.550 176.794 177.300 0.074 0.000 1.266 55 P CA -0.562 62.648 63.100 0.184 0.000 0.793 55 P CB 0.582 32.322 31.700 0.067 0.000 1.074 56 S N -0.862 114.864 115.700 0.044 0.000 2.563 56 S HA 0.333 4.803 4.470 -0.000 0.000 0.284 56 S C 1.317 175.922 174.600 0.007 0.000 1.331 56 S CA 0.246 58.460 58.200 0.024 0.000 1.047 56 S CB -0.606 62.603 63.200 0.014 0.000 0.859 56 S HN 1.045 nan 8.310 nan 0.000 0.514 57 G N 0.659 109.465 108.800 0.010 0.000 2.184 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 57 G C 0.052 174.949 174.900 -0.005 0.000 0.975 57 G CA 0.129 45.232 45.100 0.004 0.000 0.642 57 G HN 1.166 nan 8.290 nan 0.000 0.536 58 V N 1.356 121.262 119.914 -0.014 0.000 2.407 58 V HA 0.613 4.733 4.120 -0.000 0.000 0.278 58 V C 1.194 177.303 176.094 0.027 0.000 1.037 58 V CA 0.216 62.485 62.300 -0.052 0.000 0.900 58 V CB 1.542 33.299 31.823 -0.110 0.000 0.983 58 V HN 0.507 nan 8.190 nan 0.000 0.459 59 S N 3.608 119.365 115.700 0.094 0.000 2.558 59 S HA -0.033 4.437 4.470 -0.000 0.000 0.291 59 S C 1.354 176.085 174.600 0.218 0.000 1.306 59 S CA 0.276 58.586 58.200 0.184 0.000 1.056 59 S CB 0.013 63.378 63.200 0.275 0.000 0.836 59 S HN 0.962 nan 8.310 nan 0.000 0.504 60 N N 3.360 122.139 118.700 0.131 0.000 2.571 60 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 60 N C 1.168 176.724 175.510 0.077 0.000 1.154 60 N CA 0.186 53.293 53.050 0.095 0.000 0.907 60 N CB -0.020 38.497 38.487 0.050 0.000 0.977 60 N HN 0.510 nan 8.380 nan 0.000 0.449 61 R N -0.507 120.049 120.500 0.092 0.000 2.299 61 R HA 0.119 4.459 4.340 -0.000 0.000 0.197 61 R C -0.481 175.707 176.300 -0.186 0.000 0.971 61 R CA 0.274 56.339 56.100 -0.059 0.000 1.030 61 R CB -0.011 30.217 30.300 -0.120 0.000 0.932 61 R HN 0.225 nan 8.270 nan 0.000 0.477 62 F N 0.659 120.583 119.950 -0.044 0.000 2.420 62 F HA 0.242 4.769 4.527 -0.000 0.000 0.342 62 F C 0.598 176.351 175.800 -0.079 0.000 1.113 62 F CA -0.605 57.352 58.000 -0.071 0.000 1.059 62 F CB 1.657 40.634 39.000 -0.038 0.000 1.128 62 F HN -0.143 nan 8.300 nan 0.000 0.475 63 S N 1.410 117.127 115.700 0.028 0.000 2.588 63 S HA 0.929 5.399 4.470 -0.000 0.000 0.275 63 S C -0.688 173.870 174.600 -0.070 0.000 1.130 63 S CA -0.863 57.325 58.200 -0.020 0.000 0.855 63 S CB 1.808 64.977 63.200 -0.052 0.000 1.116 63 S HN 0.902 nan 8.310 nan 0.000 0.472 64 G N -0.135 108.642 108.800 -0.039 0.000 2.481 64 G HA2 0.750 4.709 3.960 -0.000 0.000 0.315 64 G HA3 0.750 4.709 3.960 -0.000 0.000 0.315 64 G C -0.869 174.036 174.900 0.007 0.000 1.231 64 G CA -0.504 44.585 45.100 -0.019 0.000 0.968 64 G HN 1.471 nan 8.290 nan 0.000 0.482 65 S N -0.283 115.447 115.700 0.050 0.000 2.587 65 S HA 0.785 5.255 4.470 -0.000 0.000 0.269 65 S C -1.429 173.230 174.600 0.099 0.000 1.154 65 S CA -0.705 57.525 58.200 0.050 0.000 0.824 65 S CB 1.904 65.111 63.200 0.011 0.000 1.118 65 S HN 1.283 nan 8.310 nan 0.000 0.462 66 K N 0.313 120.756 120.400 0.072 0.000 2.543 66 K HA 0.735 5.055 4.320 -0.000 0.000 0.255 66 K C -1.595 175.032 176.600 0.045 0.000 0.934 66 K CA -0.593 55.740 56.287 0.077 0.000 0.810 66 K CB 1.664 34.215 32.500 0.085 0.000 1.315 66 K HN 0.581 nan 8.250 nan 0.000 0.433 67 S N 1.922 117.648 115.700 0.043 0.000 2.619 67 S HA 0.653 5.122 4.470 -0.000 0.000 0.280 67 S C 0.497 175.113 174.600 0.026 0.000 1.150 67 S CA 0.539 58.754 58.200 0.026 0.000 0.978 67 S CB 0.980 64.193 63.200 0.022 0.000 1.041 67 S HN 1.403 nan 8.310 nan 0.000 0.485 68 G N 5.094 113.902 108.800 0.014 0.000 2.629 68 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.313 68 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.313 68 G C 0.418 175.327 174.900 0.015 0.000 1.217 68 G CA 0.687 45.793 45.100 0.010 0.000 0.994 68 G HN 0.746 nan 8.290 nan 0.000 0.549 69 N N 1.379 120.092 118.700 0.021 0.000 2.270 69 N HA 0.185 4.925 4.740 -0.000 0.000 0.198 69 N C 0.099 175.635 175.510 0.045 0.000 1.117 69 N CA 0.869 53.936 53.050 0.027 0.000 0.845 69 N CB 0.569 39.070 38.487 0.022 0.000 0.980 69 N HN 0.464 nan 8.380 nan 0.000 0.486 70 T N 0.793 115.380 114.554 0.055 0.000 2.756 70 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 70 T C 0.056 174.825 174.700 0.114 0.000 0.985 70 T CA -0.598 61.551 62.100 0.081 0.000 0.955 70 T CB 1.779 70.689 68.868 0.070 0.000 0.930 70 T HN 0.087 nan 8.240 nan 0.000 0.451 71 A N 3.110 126.034 122.820 0.174 0.000 2.293 71 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 71 A C -0.007 177.813 177.584 0.394 0.000 1.119 71 A CA -0.659 51.546 52.037 0.280 0.000 0.823 71 A CB 0.683 19.866 19.000 0.306 0.000 1.097 71 A HN 0.717 nan 8.150 nan 0.000 0.491 72 S N 0.536 116.426 115.700 0.317 0.000 2.619 72 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 72 S C -1.095 173.335 174.600 -0.284 0.000 1.150 72 S CA -0.431 57.808 58.200 0.066 0.000 0.978 72 S CB 1.319 64.520 63.200 0.002 0.000 1.041 72 S HN 0.822 nan 8.310 nan 0.000 0.485 73 L N 3.092 123.808 121.223 -0.846 0.000 2.272 73 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 73 L C -0.608 175.935 176.870 -0.546 0.000 1.032 73 L CA 0.407 54.635 54.840 -1.022 0.000 0.810 73 L CB 1.191 42.191 42.059 -1.765 0.000 1.205 73 L HN 0.661 nan 8.230 nan 0.000 0.422 74 T N 6.898 121.229 114.554 -0.370 0.000 2.893 74 T HA 0.498 4.848 4.350 -0.000 0.000 0.324 74 T C -0.027 174.466 174.700 -0.344 0.000 1.082 74 T CA -0.087 61.834 62.100 -0.298 0.000 0.983 74 T CB 0.079 68.826 68.868 -0.202 0.000 1.005 74 T HN 0.404 nan 8.240 nan 0.000 0.475 75 I N 3.803 124.103 120.570 -0.451 0.000 2.301 75 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 75 I C 1.024 176.897 176.117 -0.408 0.000 1.046 75 I CA -0.416 60.498 61.300 -0.642 0.000 1.282 75 I CB 0.698 38.240 38.000 -0.763 0.000 1.409 75 I HN 0.564 nan 8.210 nan 0.000 0.484 76 S N 4.174 119.673 115.700 -0.335 0.000 2.730 76 S HA 0.645 5.115 4.470 -0.000 0.000 0.284 76 S C 0.955 175.443 174.600 -0.186 0.000 1.153 76 S CA -0.018 58.057 58.200 -0.208 0.000 0.995 76 S CB 1.599 64.711 63.200 -0.148 0.000 1.058 76 S HN 1.086 nan 8.310 nan 0.000 0.552 77 G N 0.482 109.208 108.800 -0.123 0.000 2.395 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.300 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.300 77 G C -0.035 174.812 174.900 -0.089 0.000 0.998 77 G CA 0.355 45.402 45.100 -0.088 0.000 1.046 77 G HN 0.937 nan 8.290 nan 0.000 0.513 78 L N -0.616 120.547 121.223 -0.100 0.000 2.653 78 L HA 0.034 4.374 4.340 -0.000 0.000 0.288 78 L C 1.124 177.971 176.870 -0.038 0.000 1.243 78 L CA 1.108 55.900 54.840 -0.080 0.000 0.906 78 L CB 0.315 42.331 42.059 -0.071 0.000 1.154 78 L HN 0.565 nan 8.230 nan 0.000 0.498 79 Q N 1.736 121.529 119.800 -0.012 0.000 2.587 79 Q HA 0.449 4.789 4.340 -0.000 0.000 0.293 79 Q C 0.600 176.618 176.000 0.029 0.000 1.083 79 Q CA -0.335 55.473 55.803 0.008 0.000 0.792 79 Q CB 1.706 30.458 28.738 0.024 0.000 1.484 79 Q HN 0.708 nan 8.270 nan 0.000 0.446 80 A N 0.847 123.674 122.820 0.011 0.000 1.902 80 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 80 A C 1.714 179.321 177.584 0.038 0.000 1.181 80 A CA 2.042 54.082 52.037 0.006 0.000 0.623 80 A CB -0.588 18.379 19.000 -0.056 0.000 0.818 80 A HN 0.843 nan 8.150 nan 0.000 0.443 81 E N 0.125 120.355 120.200 0.051 0.000 2.331 81 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 81 E C 0.391 177.124 176.600 0.222 0.000 1.008 81 E CA 1.390 57.843 56.400 0.087 0.000 0.843 81 E CB -0.573 29.206 29.700 0.131 0.000 0.761 81 E HN 0.557 nan 8.360 nan 0.000 0.507 82 D N 1.496 122.040 120.400 0.239 0.000 2.312 82 D HA -0.087 4.553 4.640 -0.000 0.000 0.211 82 D C 0.322 176.859 176.300 0.394 0.000 0.964 82 D CA 0.468 54.683 54.000 0.358 0.000 0.877 82 D CB -0.196 40.728 40.800 0.207 0.000 0.924 82 D HN 0.412 nan 8.370 nan 0.000 0.515 83 E N 0.451 120.800 120.200 0.249 0.000 2.292 83 E HA 0.318 4.668 4.350 -0.000 0.000 0.265 83 E C 0.164 176.902 176.600 0.229 0.000 1.093 83 E CA -0.224 56.314 56.400 0.231 0.000 0.922 83 E CB 0.156 29.971 29.700 0.191 0.000 1.001 83 E HN 0.165 nan 8.360 nan 0.000 0.444 84 G N 3.653 112.622 108.800 0.283 0.000 2.490 84 G HA2 0.142 4.101 3.960 -0.000 0.000 0.308 84 G HA3 0.142 4.101 3.960 -0.000 0.000 0.308 84 G C -1.607 173.331 174.900 0.063 0.000 1.286 84 G CA -0.863 44.331 45.100 0.158 0.000 0.825 84 G HN 0.475 nan 8.290 nan 0.000 0.479 85 D N -0.396 119.946 120.400 -0.096 0.000 2.256 85 D HA 0.609 5.249 4.640 -0.000 0.000 0.240 85 D C -1.251 174.833 176.300 -0.361 0.000 1.062 85 D CA 0.087 54.000 54.000 -0.144 0.000 0.832 85 D CB 1.199 41.962 40.800 -0.062 0.000 1.135 85 D HN 0.247 nan 8.370 nan 0.000 0.484 86 Y N 1.971 122.178 120.300 -0.155 0.000 2.377 86 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 86 Y C -0.730 175.102 175.900 -0.113 0.000 1.011 86 Y CA -0.726 57.391 58.100 0.029 0.000 1.093 86 Y CB 1.171 39.741 38.460 0.183 0.000 1.201 86 Y HN 0.334 nan 8.280 nan 0.000 0.455 87 Y N 1.324 121.892 120.300 0.447 0.000 2.457 87 Y HA 0.525 5.075 4.550 -0.000 0.000 0.343 87 Y C -0.314 175.725 175.900 0.231 0.000 0.994 87 Y CA -1.487 56.788 58.100 0.292 0.000 1.031 87 Y CB 1.483 40.032 38.460 0.148 0.000 1.246 87 Y HN 0.736 nan 8.280 nan 0.000 0.449 88 c N 1.676 120.305 118.600 0.049 0.000 2.366 88 c HA 0.875 5.444 4.570 -0.000 0.000 0.345 88 c C -0.540 173.490 174.090 -0.101 0.000 1.209 88 c CA -0.997 55.050 56.329 -0.471 0.000 2.050 88 c CB 0.927 42.678 42.510 -1.265 0.000 2.359 88 c HN 0.959 nan 8.230 nan 0.000 0.527 89 K N 1.904 122.249 120.400 -0.092 0.000 2.422 89 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 89 K C -1.069 175.464 176.600 -0.110 0.000 0.933 89 K CA 0.040 56.326 56.287 -0.002 0.000 0.798 89 K CB 2.052 34.719 32.500 0.278 0.000 1.238 89 K HN 0.910 nan 8.250 nan 0.000 0.428 90 S N 3.687 119.286 115.700 -0.167 0.000 2.541 90 S HA 0.512 4.982 4.470 -0.000 0.000 0.280 90 S C -1.075 173.437 174.600 -0.147 0.000 1.112 90 S CA -0.833 57.297 58.200 -0.117 0.000 0.925 90 S CB 0.791 63.938 63.200 -0.088 0.000 1.067 90 S HN 0.546 nan 8.310 nan 0.000 0.479 91 L N 3.822 124.984 121.223 -0.102 0.000 2.350 91 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 91 L C 1.282 178.020 176.870 -0.220 0.000 1.099 91 L CA -0.584 54.165 54.840 -0.152 0.000 0.808 91 L CB 1.390 43.374 42.059 -0.124 0.000 1.149 91 L HN 0.857 nan 8.230 nan 0.000 0.442 92 T N -1.950 112.440 114.554 -0.272 0.000 2.902 92 T HA 0.135 4.485 4.350 -0.000 0.000 0.287 92 T C 1.306 175.638 174.700 -0.614 0.000 1.048 92 T CA 0.053 61.972 62.100 -0.301 0.000 0.941 92 T CB 1.064 69.837 68.868 -0.158 0.000 1.432 92 T HN 0.647 nan 8.240 nan 0.000 0.586 93 S N -0.475 115.007 115.700 -0.363 0.000 2.423 93 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 93 S C 1.785 176.267 174.600 -0.198 0.000 1.014 93 S CA 1.406 59.453 58.200 -0.255 0.000 0.965 93 S CB -1.392 61.855 63.200 0.079 0.000 0.785 93 S HN 1.064 nan 8.310 nan 0.000 0.495 94 T N 0.363 114.817 114.554 -0.166 0.000 3.364 94 T HA 0.324 4.674 4.350 -0.000 0.000 0.190 94 T C 0.556 175.178 174.700 -0.129 0.000 0.798 94 T CA 0.263 62.295 62.100 -0.112 0.000 1.773 94 T CB -0.611 68.213 68.868 -0.073 0.000 2.078 94 T HN 0.834 nan 8.240 nan 0.000 0.437 95 R N 1.148 121.595 120.500 -0.089 0.000 3.280 95 R HA -0.220 4.120 4.340 -0.000 0.000 0.657 95 R C -1.411 174.800 176.300 -0.149 0.000 0.350 95 R CA 0.397 56.440 56.100 -0.094 0.000 2.009 95 R CB -0.856 29.397 30.300 -0.078 0.000 0.869 95 R HN 0.755 nan 8.270 nan 0.000 0.635 96 R N 0.427 120.805 120.500 -0.203 0.000 2.744 96 R HA 0.611 4.951 4.340 -0.000 0.000 0.279 96 R C -0.738 175.190 176.300 -0.619 0.000 0.977 96 R CA -0.507 55.371 56.100 -0.371 0.000 0.906 96 R CB 2.439 32.524 30.300 -0.358 0.000 1.197 96 R HN 0.575 nan 8.270 nan 0.000 0.463 97 V N -0.736 118.772 119.914 -0.676 0.000 2.769 97 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 97 V C -0.742 174.830 176.094 -0.869 0.000 1.058 97 V CA -0.883 61.044 62.300 -0.622 0.000 0.952 97 V CB 1.281 32.946 31.823 -0.264 0.000 1.019 97 V HN 0.528 nan 8.190 nan 0.000 0.445 98 F N 0.593 120.521 119.950 -0.036 0.000 2.563 98 F HA 0.793 5.320 4.527 -0.000 0.000 0.316 98 F C 0.940 176.742 175.800 0.004 0.000 1.076 98 F CA -0.596 57.383 58.000 -0.035 0.000 0.921 98 F CB 2.103 41.062 39.000 -0.068 0.000 1.209 98 F HN 0.852 nan 8.300 nan 0.000 0.462 99 G N -0.023 108.913 108.800 0.226 0.000 2.432 99 G HA2 0.359 4.319 3.960 -0.000 0.000 0.257 99 G HA3 0.359 4.319 3.960 -0.000 0.000 0.257 99 G C 0.912 175.971 174.900 0.264 0.000 1.238 99 G CA -0.041 45.169 45.100 0.184 0.000 0.838 99 G HN 0.847 nan 8.290 nan 0.000 0.547 100 T N -0.550 114.118 114.554 0.191 0.000 2.849 100 T HA 0.261 4.611 4.350 -0.000 0.000 0.270 100 T C 1.396 176.224 174.700 0.213 0.000 1.066 100 T CA 1.123 63.330 62.100 0.178 0.000 1.130 100 T CB -0.549 68.389 68.868 0.117 0.000 0.864 100 T HN 2.324 nan 8.240 nan 0.000 0.481 101 G N -0.593 108.301 108.800 0.157 0.000 2.629 101 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 101 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 101 G C -0.684 174.175 174.900 -0.069 0.000 1.232 101 G CA -0.573 44.442 45.100 -0.142 0.000 0.803 101 G HN 0.630 nan 8.290 nan 0.000 0.638 102 T N 0.816 115.306 114.554 -0.106 0.000 2.937 102 T HA 0.741 5.091 4.350 -0.000 0.000 0.297 102 T C 0.273 175.004 174.700 0.053 0.000 0.991 102 T CA 0.162 62.280 62.100 0.030 0.000 0.990 102 T CB 1.614 70.549 68.868 0.112 0.000 0.991 102 T HN 1.451 nan 8.240 nan 0.000 0.440 103 K N 2.859 123.289 120.400 0.051 0.000 2.219 103 K HA 0.542 4.862 4.320 -0.000 0.000 0.280 103 K C -0.191 176.479 176.600 0.116 0.000 1.104 103 K CA -0.518 55.813 56.287 0.075 0.000 0.925 103 K CB -0.216 32.310 32.500 0.044 0.000 1.261 103 K HN 0.640 nan 8.250 nan 0.000 0.445 104 L N 3.145 124.494 121.223 0.210 0.000 2.278 104 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 104 L C 0.775 177.745 176.870 0.167 0.000 1.072 104 L CA 0.209 55.160 54.840 0.185 0.000 0.819 104 L CB 1.252 43.436 42.059 0.210 0.000 1.176 104 L HN 0.815 nan 8.230 nan 0.000 0.435 105 T N 3.009 117.626 114.554 0.106 0.000 2.844 105 T HA 0.586 4.936 4.350 -0.000 0.000 0.274 105 T C 0.367 175.121 174.700 0.090 0.000 0.991 105 T CA -0.388 61.774 62.100 0.104 0.000 0.983 105 T CB 1.005 69.921 68.868 0.079 0.000 1.310 105 T HN 0.581 nan 8.240 nan 0.000 0.596 106 L N -0.811 120.446 121.223 0.056 0.000 3.888 106 L HA 0.361 4.701 4.340 -0.000 0.000 0.369 106 L C 2.272 179.166 176.870 0.039 0.000 1.200 106 L CA 0.058 54.932 54.840 0.057 0.000 1.268 106 L CB 0.031 42.115 42.059 0.041 0.000 1.573 106 L HN 0.850 nan 8.230 nan 0.000 0.632 107 G N -0.293 108.514 108.800 0.011 0.000 2.446 107 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 107 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 107 G C 0.611 175.494 174.900 -0.029 0.000 1.168 107 G CA 0.325 45.414 45.100 -0.017 0.000 0.771 107 G HN 0.481 nan 8.290 nan 0.000 0.551 108 Q N 0.779 120.542 119.800 -0.062 0.000 2.386 108 Q HA -0.144 4.196 4.340 -0.000 0.000 0.371 108 Q C -2.122 173.834 176.000 -0.072 0.000 1.309 108 Q CA -0.093 55.646 55.803 -0.107 0.000 1.175 108 Q CB -1.210 27.679 28.738 0.251 0.000 1.352 108 Q HN 0.402 nan 8.270 nan 0.000 0.326 109 P HA 0.062 nan 4.420 nan 0.000 0.275 109 P C -0.155 177.175 177.300 0.049 0.000 1.227 109 P CA -0.262 62.817 63.100 -0.036 0.000 0.781 109 P CB 0.716 32.382 31.700 -0.057 0.000 0.906 110 K N 1.658 122.140 120.400 0.137 0.000 2.436 110 K HA 0.405 4.724 4.320 -0.000 0.000 0.275 110 K C -0.659 176.066 176.600 0.208 0.000 0.999 110 K CA -0.110 56.313 56.287 0.227 0.000 0.980 110 K CB 0.024 32.621 32.500 0.162 0.000 0.919 110 K HN 0.583 nan 8.250 nan 0.000 0.484 111 A N 3.024 126.029 122.820 0.307 0.000 2.611 111 A HA 0.507 4.827 4.320 -0.000 0.000 0.282 111 A C -0.816 176.914 177.584 0.243 0.000 1.114 111 A CA -0.633 51.538 52.037 0.222 0.000 0.800 111 A CB 1.030 20.139 19.000 0.182 0.000 1.325 111 A HN 0.773 nan 8.150 nan 0.000 0.411 112 A N 4.350 127.287 122.820 0.196 0.000 2.407 112 A HA 0.689 5.009 4.320 -0.000 0.000 0.248 112 A C -2.014 175.591 177.584 0.034 0.000 1.082 112 A CA -1.050 51.075 52.037 0.145 0.000 0.785 112 A CB -0.330 18.759 19.000 0.148 0.000 1.020 112 A HN 0.587 nan 8.150 nan 0.000 0.489 113 P HA 0.141 nan 4.420 nan 0.000 0.272 113 P C -0.390 176.891 177.300 -0.032 0.000 1.223 113 P CA -0.049 63.013 63.100 -0.063 0.000 0.784 113 P CB 0.836 32.346 31.700 -0.315 0.000 0.923 114 S N 0.835 116.537 115.700 0.003 0.000 2.448 114 S HA 0.387 4.857 4.470 -0.000 0.000 0.320 114 S C -0.109 174.480 174.600 -0.018 0.000 1.071 114 S CA -0.762 57.436 58.200 -0.003 0.000 1.113 114 S CB 0.282 63.495 63.200 0.020 0.000 0.972 114 S HN 0.205 nan 8.310 nan 0.000 0.465 115 V N 4.021 123.907 119.914 -0.047 0.000 2.439 115 V HA 0.537 4.657 4.120 -0.000 0.000 0.282 115 V C 0.059 176.121 176.094 -0.053 0.000 1.039 115 V CA -0.278 61.983 62.300 -0.064 0.000 0.913 115 V CB 1.588 33.343 31.823 -0.113 0.000 0.983 115 V HN 1.041 nan 8.190 nan 0.000 0.460 116 T N 6.005 120.540 114.554 -0.031 0.000 2.847 116 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 116 T C -0.801 173.872 174.700 -0.044 0.000 0.998 116 T CA -0.355 61.709 62.100 -0.060 0.000 0.967 116 T CB 1.335 70.218 68.868 0.024 0.000 0.954 116 T HN 0.339 nan 8.240 nan 0.000 0.441 117 L N 4.060 125.201 121.223 -0.137 0.000 2.280 117 L HA 0.669 5.009 4.340 -0.000 0.000 0.287 117 L C -1.519 175.283 176.870 -0.113 0.000 1.023 117 L CA -0.755 54.063 54.840 -0.036 0.000 0.819 117 L CB 0.115 42.167 42.059 -0.012 0.000 1.212 117 L HN 0.533 nan 8.230 nan 0.000 0.420 118 F N 7.022 126.991 119.950 0.031 0.000 2.415 118 F HA 0.585 5.112 4.527 -0.000 0.000 0.348 118 F C -1.768 174.020 175.800 -0.019 0.000 1.119 118 F CA -1.755 56.250 58.000 0.009 0.000 1.069 118 F CB 0.927 39.916 39.000 -0.018 0.000 1.124 118 F HN 0.442 nan 8.300 nan 0.000 0.472 119 P HA 0.276 nan 4.420 nan 0.000 0.276 119 P C -2.771 174.377 177.300 -0.254 0.000 1.261 119 P CA -2.001 61.016 63.100 -0.138 0.000 0.800 119 P CB 0.184 31.897 31.700 0.021 0.000 1.066 120 P HA 0.092 nan 4.420 nan 0.000 0.276 120 P C -0.031 177.110 177.300 -0.266 0.000 1.230 120 P CA 0.020 62.867 63.100 -0.422 0.000 0.776 120 P CB 0.068 31.401 31.700 -0.612 0.000 0.888 121 S N 1.001 116.622 115.700 -0.132 0.000 2.572 121 S HA 0.044 4.514 4.470 -0.000 0.000 0.279 121 S C 1.474 176.040 174.600 -0.055 0.000 1.341 121 S CA 0.053 58.218 58.200 -0.058 0.000 1.043 121 S CB 0.231 63.411 63.200 -0.034 0.000 0.887 121 S HN 0.525 nan 8.310 nan 0.000 0.516 122 S N 1.565 117.257 115.700 -0.014 0.000 2.419 122 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 122 S C 1.224 175.820 174.600 -0.006 0.000 1.019 122 S CA 1.227 59.429 58.200 0.002 0.000 0.982 122 S CB -0.683 62.532 63.200 0.025 0.000 0.789 122 S HN 0.817 nan 8.310 nan 0.000 0.490 123 E N 1.660 121.852 120.200 -0.013 0.000 2.047 123 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 123 E C 2.127 178.711 176.600 -0.027 0.000 0.987 123 E CA 1.325 57.716 56.400 -0.015 0.000 0.799 123 E CB -0.322 29.368 29.700 -0.015 0.000 0.752 123 E HN 0.716 nan 8.360 nan 0.000 0.449 124 E N 0.421 120.595 120.200 -0.044 0.000 2.208 124 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 124 E C 1.910 178.475 176.600 -0.057 0.000 0.988 124 E CA 0.422 56.787 56.400 -0.058 0.000 0.828 124 E CB 0.057 29.707 29.700 -0.083 0.000 0.763 124 E HN 0.252 nan 8.360 nan 0.000 0.478 125 L N 0.980 122.171 121.223 -0.053 0.000 2.093 125 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 125 L C 2.811 179.676 176.870 -0.007 0.000 1.085 125 L CA 1.276 56.096 54.840 -0.034 0.000 0.755 125 L CB -0.413 41.635 42.059 -0.017 0.000 0.904 125 L HN 0.255 nan 8.230 nan 0.000 0.435 126 Q N -0.004 119.794 119.800 -0.005 0.000 2.230 126 Q HA -0.092 4.247 4.340 -0.000 0.000 0.202 126 Q C 1.962 177.959 176.000 -0.005 0.000 0.963 126 Q CA 1.226 57.030 55.803 0.001 0.000 0.866 126 Q CB -0.266 28.474 28.738 0.003 0.000 0.931 126 Q HN 0.380 nan 8.270 nan 0.000 0.452 127 A N 1.725 124.536 122.820 -0.015 0.000 2.239 127 A HA -0.118 4.202 4.320 -0.000 0.000 0.209 127 A C 0.809 178.381 177.584 -0.020 0.000 1.171 127 A CA 0.635 52.660 52.037 -0.020 0.000 0.768 127 A CB -0.553 18.430 19.000 -0.028 0.000 0.790 127 A HN 0.678 nan 8.150 nan 0.000 0.478 128 N N -1.624 117.068 118.700 -0.014 0.000 2.815 128 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 128 N C -0.572 174.928 175.510 -0.017 0.000 1.114 128 N CA 1.066 54.111 53.050 -0.008 0.000 0.717 128 N CB -0.766 37.720 38.487 -0.002 0.000 1.074 128 N HN 0.663 nan 8.380 nan 0.000 0.555 129 K N -0.194 120.185 120.400 -0.035 0.000 2.443 129 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 129 K C -1.062 175.484 176.600 -0.090 0.000 0.972 129 K CA -0.282 55.972 56.287 -0.055 0.000 0.833 129 K CB 1.920 34.383 32.500 -0.063 0.000 1.317 129 K HN 0.137 nan 8.250 nan 0.000 0.441 130 A N 1.734 124.485 122.820 -0.116 0.000 2.984 130 A HA 0.321 4.641 4.320 -0.000 0.000 0.320 130 A C -1.070 176.378 177.584 -0.227 0.000 1.142 130 A CA -0.577 51.331 52.037 -0.216 0.000 0.772 130 A CB 0.564 19.466 19.000 -0.164 0.000 1.195 130 A HN 0.488 nan 8.150 nan 0.000 0.459 131 T N 2.607 117.037 114.554 -0.207 0.000 2.743 131 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 131 T C -0.190 174.407 174.700 -0.172 0.000 0.972 131 T CA -0.135 61.871 62.100 -0.155 0.000 0.967 131 T CB 0.667 69.504 68.868 -0.051 0.000 0.926 131 T HN 0.351 nan 8.240 nan 0.000 0.459 132 L N 3.859 124.955 121.223 -0.211 0.000 2.290 132 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 132 L C -0.133 176.775 176.870 0.063 0.000 1.078 132 L CA -0.454 54.328 54.840 -0.098 0.000 0.815 132 L CB 1.038 43.037 42.059 -0.100 0.000 1.162 132 L HN 0.405 nan 8.230 nan 0.000 0.435 133 V N 2.186 122.179 119.914 0.131 0.000 2.347 133 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 133 V C -0.228 175.983 176.094 0.196 0.000 1.021 133 V CA -0.622 61.702 62.300 0.040 0.000 0.847 133 V CB 1.475 33.219 31.823 -0.130 0.000 0.990 133 V HN 0.874 nan 8.190 nan 0.000 0.444 134 c N 7.704 126.376 118.600 0.121 0.000 2.225 134 c HA 0.589 5.159 4.570 -0.000 0.000 0.323 134 c C 0.121 174.201 174.090 -0.017 0.000 1.164 134 c CA -0.629 55.727 56.329 0.046 0.000 1.565 134 c CB -1.228 41.212 42.510 -0.118 0.000 2.124 134 c HN 0.850 nan 8.230 nan 0.000 0.461 135 L N 7.680 128.942 121.223 0.065 0.000 2.302 135 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 135 L C -0.010 176.883 176.870 0.038 0.000 1.090 135 L CA -0.001 54.870 54.840 0.051 0.000 0.866 135 L CB 0.214 42.337 42.059 0.106 0.000 1.244 135 L HN 0.544 nan 8.230 nan 0.000 0.435 136 I N 2.997 123.572 120.570 0.009 0.000 2.347 136 I HA 0.148 4.318 4.170 -0.000 0.000 0.294 136 I C 0.565 176.770 176.117 0.146 0.000 1.090 136 I CA 0.410 61.700 61.300 -0.017 0.000 1.314 136 I CB 0.301 38.204 38.000 -0.161 0.000 1.423 136 I HN 0.626 nan 8.210 nan 0.000 0.503 137 S N 3.269 119.058 115.700 0.149 0.000 2.671 137 S HA 0.470 4.940 4.470 -0.000 0.000 0.299 137 S C -0.335 174.401 174.600 0.227 0.000 1.116 137 S CA -0.888 57.438 58.200 0.209 0.000 0.912 137 S CB 1.818 65.088 63.200 0.117 0.000 1.130 137 S HN 0.641 nan 8.310 nan 0.000 0.501 138 D N 0.453 120.949 120.400 0.160 0.000 2.697 138 D HA -0.147 4.492 4.640 -0.000 0.000 0.238 138 D C -0.549 175.854 176.300 0.172 0.000 1.152 138 D CA 1.190 55.250 54.000 0.101 0.000 0.666 138 D CB -1.573 39.265 40.800 0.064 0.000 1.037 138 D HN 0.599 nan 8.370 nan 0.000 0.423 139 F N -1.113 118.851 119.950 0.024 0.000 2.492 139 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 139 F C -0.855 175.055 175.800 0.184 0.000 1.079 139 F CA -1.283 56.698 58.000 -0.032 0.000 0.967 139 F CB 1.608 40.426 39.000 -0.303 0.000 1.169 139 F HN -0.089 nan 8.300 nan 0.000 0.472 140 Y N 3.808 124.213 120.300 0.175 0.000 2.442 140 Y HA 0.451 5.001 4.550 -0.000 0.000 0.330 140 Y C -2.713 173.455 175.900 0.446 0.000 1.100 140 Y CA -2.295 55.955 58.100 0.250 0.000 1.034 140 Y CB 2.518 41.064 38.460 0.144 0.000 1.285 140 Y HN 0.550 nan 8.280 nan 0.000 0.440 141 P HA 0.123 nan 4.420 nan 0.000 0.272 141 P C 0.026 177.228 177.300 -0.163 0.000 1.240 141 P CA -0.078 62.748 63.100 -0.458 0.000 0.791 141 P CB 0.837 32.352 31.700 -0.308 0.000 0.978 142 G N 0.032 108.486 108.800 -0.578 0.000 3.008 142 G HA2 0.430 4.390 3.960 -0.000 0.000 0.272 142 G HA3 0.430 4.390 3.960 -0.000 0.000 0.272 142 G C -0.097 174.659 174.900 -0.239 0.000 0.764 142 G CA 0.070 44.676 45.100 -0.823 0.000 2.029 142 G HN 0.730 nan 8.290 nan 0.000 0.587 143 A N 0.422 123.415 122.820 0.288 0.000 2.540 143 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 143 A C -0.690 177.068 177.584 0.290 0.000 1.056 143 A CA -0.252 51.928 52.037 0.238 0.000 0.700 143 A CB 1.526 20.571 19.000 0.075 0.000 1.280 143 A HN 1.578 nan 8.150 nan 0.000 0.398 144 V N -1.290 118.680 119.914 0.095 0.000 3.188 144 V HA 0.957 5.077 4.120 -0.000 0.000 0.305 144 V C -0.467 175.612 176.094 -0.025 0.000 1.232 144 V CA -0.381 61.897 62.300 -0.037 0.000 1.043 144 V CB 1.644 33.281 31.823 -0.310 0.000 1.068 144 V HN 1.404 nan 8.190 nan 0.000 0.439 145 T N -0.145 114.388 114.554 -0.036 0.000 2.791 145 T HA 0.758 5.108 4.350 -0.000 0.000 0.288 145 T C -0.252 174.417 174.700 -0.052 0.000 0.999 145 T CA -0.583 61.502 62.100 -0.024 0.000 0.952 145 T CB 1.038 69.900 68.868 -0.010 0.000 0.938 145 T HN 0.835 nan 8.240 nan 0.000 0.444 146 V N 1.738 121.629 119.914 -0.039 0.000 3.083 146 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 146 V C 0.460 176.526 176.094 -0.046 0.000 1.077 146 V CA -0.749 61.502 62.300 -0.081 0.000 1.073 146 V CB 1.281 33.076 31.823 -0.046 0.000 1.081 146 V HN 1.261 nan 8.190 nan 0.000 0.474 147 A N 1.911 124.655 122.820 -0.127 0.000 2.509 147 A HA 0.581 4.901 4.320 -0.000 0.000 0.282 147 A C -1.513 176.026 177.584 -0.074 0.000 1.054 147 A CA -0.626 51.393 52.037 -0.030 0.000 0.820 147 A CB 0.381 19.367 19.000 -0.023 0.000 1.333 147 A HN 0.689 nan 8.150 nan 0.000 0.409 148 W N 1.597 122.910 121.300 0.021 0.000 2.436 148 W HA 0.714 5.374 4.660 -0.000 0.000 0.347 148 W C 0.386 176.928 176.519 0.038 0.000 1.136 148 W CA -0.128 57.240 57.345 0.039 0.000 1.286 148 W CB 1.466 30.955 29.460 0.049 0.000 1.253 148 W HN 0.569 nan 8.180 nan 0.000 0.617 149 K N 1.178 121.776 120.400 0.330 0.000 2.525 149 K HA 0.583 4.903 4.320 -0.000 0.000 0.254 149 K C -1.008 175.680 176.600 0.147 0.000 0.934 149 K CA -0.975 55.413 56.287 0.169 0.000 0.802 149 K CB 2.090 34.639 32.500 0.081 0.000 1.295 149 K HN 0.417 nan 8.250 nan 0.000 0.433 150 A N 3.873 126.673 122.820 -0.034 0.000 2.923 150 A HA 0.180 4.500 4.320 -0.000 0.000 0.306 150 A C 0.737 178.151 177.584 -0.283 0.000 1.542 150 A CA 0.669 52.473 52.037 -0.388 0.000 1.225 150 A CB -0.948 17.671 19.000 -0.634 0.000 1.147 150 A HN 1.057 nan 8.150 nan 0.000 0.542 151 D N 0.968 121.226 120.400 -0.236 0.000 4.576 151 D HA -0.357 4.283 4.640 -0.000 0.000 0.173 151 D C 1.181 177.450 176.300 -0.051 0.000 0.703 151 D CA 2.291 56.216 54.000 -0.125 0.000 1.532 151 D CB -1.550 39.183 40.800 -0.111 0.000 0.951 151 D HN 1.031 nan 8.370 nan 0.000 0.488 152 S N 0.104 115.782 115.700 -0.035 0.000 2.545 152 S HA 0.281 4.751 4.470 -0.000 0.000 0.232 152 S C 0.825 175.423 174.600 -0.002 0.000 1.070 152 S CA 0.593 58.785 58.200 -0.013 0.000 0.923 152 S CB 0.238 63.432 63.200 -0.011 0.000 0.806 152 S HN 0.528 nan 8.310 nan 0.000 0.506 153 S N 5.363 121.060 115.700 -0.005 0.000 2.506 153 S HA 0.274 4.744 4.470 -0.000 0.000 0.291 153 S C -2.312 172.297 174.600 0.016 0.000 1.230 153 S CA -0.668 57.537 58.200 0.009 0.000 1.107 153 S CB 0.095 63.307 63.200 0.019 0.000 0.942 153 S HN 0.479 nan 8.310 nan 0.000 0.502 154 P HA 0.285 nan 4.420 nan 0.000 0.274 154 P C -0.823 176.518 177.300 0.068 0.000 1.237 154 P CA -0.452 62.685 63.100 0.061 0.000 0.793 154 P CB 0.664 32.399 31.700 0.057 0.000 0.977 155 V N 1.962 121.939 119.914 0.104 0.000 2.680 155 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 155 V C 0.955 177.106 176.094 0.095 0.000 1.052 155 V CA -0.466 61.885 62.300 0.086 0.000 0.908 155 V CB 2.003 33.869 31.823 0.071 0.000 1.001 155 V HN 0.496 nan 8.190 nan 0.000 0.431 156 K N 1.209 121.645 120.400 0.061 0.000 2.438 156 K HA 0.525 4.845 4.320 -0.000 0.000 0.206 156 K C 0.398 177.013 176.600 0.026 0.000 1.081 156 K CA 0.178 56.498 56.287 0.055 0.000 1.053 156 K CB 1.469 33.999 32.500 0.050 0.000 0.908 156 K HN 0.829 nan 8.250 nan 0.000 0.556 157 A N 0.249 123.074 122.820 0.010 0.000 2.305 157 A HA 0.589 4.909 4.320 -0.000 0.000 0.322 157 A C 0.830 178.385 177.584 -0.048 0.000 1.187 157 A CA 0.218 52.250 52.037 -0.009 0.000 0.825 157 A CB 0.518 19.521 19.000 0.004 0.000 1.164 157 A HN 0.344 nan 8.150 nan 0.000 0.498 158 G N 0.533 109.299 108.800 -0.057 0.000 2.148 158 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.254 158 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.254 158 G C 0.348 175.162 174.900 -0.143 0.000 0.981 158 G CA 0.442 45.485 45.100 -0.095 0.000 0.670 158 G HN 2.212 nan 8.290 nan 0.000 0.528 159 V N -3.121 116.729 119.914 -0.107 0.000 2.432 159 V HA 0.938 5.057 4.120 -0.000 0.000 0.275 159 V C -0.005 176.098 176.094 0.015 0.000 1.043 159 V CA 0.167 62.414 62.300 -0.088 0.000 0.925 159 V CB 1.091 32.913 31.823 -0.002 0.000 0.985 159 V HN 1.432 nan 8.190 nan 0.000 0.466 160 E N 2.461 122.704 120.200 0.073 0.000 2.272 160 E HA 0.741 5.091 4.350 -0.000 0.000 0.269 160 E C -0.414 176.327 176.600 0.235 0.000 0.877 160 E CA -0.700 55.774 56.400 0.124 0.000 0.755 160 E CB 2.107 31.854 29.700 0.078 0.000 1.192 160 E HN 0.922 nan 8.360 nan 0.000 0.422 161 T N 1.822 116.491 114.554 0.191 0.000 2.937 161 T HA 0.546 4.896 4.350 -0.000 0.000 0.297 161 T C 0.427 175.229 174.700 0.169 0.000 0.991 161 T CA -0.132 62.089 62.100 0.201 0.000 0.990 161 T CB 1.113 70.075 68.868 0.157 0.000 0.991 161 T HN 0.872 nan 8.240 nan 0.000 0.440 162 T N 0.605 115.282 114.554 0.204 0.000 2.748 162 T HA 0.416 4.766 4.350 -0.000 0.000 0.304 162 T C 0.764 175.543 174.700 0.131 0.000 1.041 162 T CA -0.630 61.571 62.100 0.169 0.000 1.033 162 T CB 0.266 69.256 68.868 0.203 0.000 0.995 162 T HN 0.677 nan 8.240 nan 0.000 0.536 163 T N -0.816 113.804 114.554 0.110 0.000 2.909 163 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 163 T C -2.777 171.997 174.700 0.123 0.000 1.002 163 T CA -1.840 60.317 62.100 0.095 0.000 1.074 163 T CB 0.332 69.238 68.868 0.064 0.000 0.984 163 T HN 0.490 nan 8.240 nan 0.000 0.495 164 P HA 0.260 nan 4.420 nan 0.000 0.265 164 P C -0.700 176.705 177.300 0.175 0.000 1.193 164 P CA -0.200 63.001 63.100 0.168 0.000 0.765 164 P CB 0.554 32.277 31.700 0.038 0.000 0.823 165 S N 2.459 118.287 115.700 0.212 0.000 2.498 165 S HA 0.247 4.717 4.470 -0.000 0.000 0.317 165 S C -0.272 174.392 174.600 0.106 0.000 1.090 165 S CA -0.952 57.355 58.200 0.179 0.000 1.089 165 S CB 0.225 63.492 63.200 0.110 0.000 0.997 165 S HN 0.310 nan 8.310 nan 0.000 0.470 166 K N 4.110 124.523 120.400 0.021 0.000 2.402 166 K HA 0.028 4.348 4.320 -0.000 0.000 0.279 166 K C 0.372 176.839 176.600 -0.221 0.000 1.082 166 K CA 0.036 56.084 56.287 -0.398 0.000 1.080 166 K CB 0.273 32.522 32.500 -0.418 0.000 0.899 166 K HN 0.610 nan 8.250 nan 0.000 0.469 167 Q N 1.384 121.036 119.800 -0.247 0.000 2.414 167 Q HA 0.050 4.390 4.340 -0.000 0.000 0.206 167 Q C 0.632 176.563 176.000 -0.114 0.000 1.058 167 Q CA -0.046 55.681 55.803 -0.127 0.000 1.025 167 Q CB 0.845 29.521 28.738 -0.102 0.000 1.196 167 Q HN 0.869 nan 8.270 nan 0.000 0.586 171 N N -0.563 118.034 118.700 -0.172 0.000 2.900 171 N HA -0.222 4.518 4.740 -0.000 0.000 0.240 171 N C -0.882 174.418 175.510 -0.349 0.000 0.953 171 N CA 1.464 54.359 53.050 -0.258 0.000 0.950 171 N CB -0.997 37.388 38.487 -0.170 0.000 1.102 171 N HN 0.501 nan 8.380 nan 0.000 0.593 172 K N 0.142 120.376 120.400 -0.275 0.000 2.107 172 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 172 K C -0.406 175.897 176.600 -0.495 0.000 1.012 172 K CA -0.295 55.854 56.287 -0.229 0.000 0.920 172 K CB 0.491 32.946 32.500 -0.074 0.000 1.033 172 K HN 0.005 nan 8.250 nan 0.000 0.478 173 Y N -0.120 119.933 120.300 -0.413 0.000 2.376 173 Y HA 0.475 5.025 4.550 -0.000 0.000 0.325 173 Y C 0.139 175.745 175.900 -0.491 0.000 1.199 173 Y CA -0.632 57.092 58.100 -0.628 0.000 1.206 173 Y CB 1.748 39.592 38.460 -1.027 0.000 1.229 173 Y HN 0.550 nan 8.280 nan 0.000 0.480 174 A N 1.152 123.979 122.820 0.012 0.000 2.422 174 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 174 A C -1.258 176.503 177.584 0.294 0.000 1.041 174 A CA -0.205 51.971 52.037 0.233 0.000 0.708 174 A CB 1.055 20.126 19.000 0.119 0.000 1.257 174 A HN 0.894 nan 8.150 nan 0.000 0.414 175 A N 0.821 123.852 122.820 0.351 0.000 2.524 175 A HA 0.987 5.307 4.320 -0.000 0.000 0.286 175 A C -0.462 177.189 177.584 0.111 0.000 1.203 175 A CA -0.306 51.871 52.037 0.234 0.000 0.736 175 A CB 1.370 20.537 19.000 0.277 0.000 1.322 175 A HN 1.726 nan 8.150 nan 0.000 0.424 176 S N -0.252 115.489 115.700 0.069 0.000 2.572 176 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 176 S C -0.809 173.736 174.600 -0.091 0.000 1.150 176 S CA -0.483 57.669 58.200 -0.081 0.000 0.944 176 S CB 1.507 64.594 63.200 -0.189 0.000 1.071 176 S HN 0.869 nan 8.310 nan 0.000 0.479 177 S N 1.540 117.180 115.700 -0.101 0.000 2.454 177 S HA 0.698 5.168 4.470 -0.000 0.000 0.306 177 S C -1.573 173.097 174.600 0.117 0.000 1.100 177 S CA -0.504 57.783 58.200 0.145 0.000 1.087 177 S CB 0.284 63.685 63.200 0.336 0.000 1.019 177 S HN 0.561 nan 8.310 nan 0.000 0.480 178 Y N 3.381 123.798 120.300 0.195 0.000 2.335 178 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 178 Y C -0.213 175.493 175.900 -0.324 0.000 0.977 178 Y CA -0.991 57.097 58.100 -0.020 0.000 1.114 178 Y CB 1.315 39.745 38.460 -0.050 0.000 1.182 178 Y HN 0.475 nan 8.280 nan 0.000 0.463 179 L N 3.277 124.126 121.223 -0.624 0.000 2.301 179 L HA 0.540 4.879 4.340 -0.000 0.000 0.278 179 L C -0.648 175.953 176.870 -0.448 0.000 1.022 179 L CA -0.100 54.212 54.840 -0.881 0.000 0.854 179 L CB 0.777 41.820 42.059 -1.693 0.000 1.226 179 L HN 0.490 nan 8.230 nan 0.000 0.429 180 S N 5.724 121.268 115.700 -0.260 0.000 2.439 180 S HA 0.630 5.100 4.470 -0.000 0.000 0.282 180 S C -0.286 174.230 174.600 -0.139 0.000 1.170 180 S CA -0.298 57.802 58.200 -0.166 0.000 1.054 180 S CB 0.573 63.703 63.200 -0.115 0.000 0.956 180 S HN 0.471 nan 8.310 nan 0.000 0.490 181 L N 2.631 123.784 121.223 -0.118 0.000 2.283 181 L HA 0.608 4.948 4.340 -0.000 0.000 0.259 181 L C 0.680 177.547 176.870 -0.004 0.000 1.027 181 L CA -0.432 54.383 54.840 -0.042 0.000 0.828 181 L CB 1.940 43.986 42.059 -0.021 0.000 1.380 181 L HN 0.682 nan 8.230 nan 0.000 0.425 182 T N -2.306 112.277 114.554 0.048 0.000 2.899 182 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 182 T C -2.126 172.638 174.700 0.108 0.000 1.004 182 T CA -1.587 60.546 62.100 0.054 0.000 1.043 182 T CB 1.247 70.146 68.868 0.052 0.000 1.013 182 T HN 0.424 nan 8.240 nan 0.000 0.518 183 P HA -0.039 nan 4.420 nan 0.000 0.219 183 P C 0.957 178.383 177.300 0.210 0.000 1.146 183 P CA 0.969 64.167 63.100 0.164 0.000 0.808 183 P CB 0.063 31.825 31.700 0.104 0.000 0.779 184 E N -0.631 119.651 120.200 0.137 0.000 2.112 184 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 184 E C 2.180 178.852 176.600 0.120 0.000 0.979 184 E CA 0.663 57.126 56.400 0.104 0.000 0.814 184 E CB -0.571 29.165 29.700 0.059 0.000 0.762 184 E HN 0.298 nan 8.360 nan 0.000 0.460 185 Q N 0.197 120.093 119.800 0.160 0.000 2.030 185 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 185 Q C 1.872 178.096 176.000 0.373 0.000 0.986 185 Q CA 1.658 57.596 55.803 0.225 0.000 0.843 185 Q CB -0.298 28.575 28.738 0.225 0.000 0.904 185 Q HN 0.527 nan 8.270 nan 0.000 0.420 186 W N 1.311 122.727 121.300 0.192 0.000 2.355 186 W HA -0.209 4.450 4.660 -0.000 0.000 0.309 186 W C 1.380 178.056 176.519 0.261 0.000 1.206 186 W CA 1.062 58.550 57.345 0.238 0.000 1.284 186 W CB -0.122 29.376 29.460 0.064 0.000 1.145 186 W HN 0.007 nan 8.180 nan 0.000 0.502 187 K N 1.022 121.432 120.400 0.017 0.000 2.103 187 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 187 K C 2.341 178.845 176.600 -0.160 0.000 1.048 187 K CA 1.834 58.036 56.287 -0.142 0.000 0.930 187 K CB -0.829 31.692 32.500 0.034 0.000 0.716 187 K HN 0.368 nan 8.250 nan 0.000 0.444 188 S N 0.384 116.026 115.700 -0.096 0.000 2.361 188 S HA -0.160 4.310 4.470 -0.000 0.000 0.214 188 S C 0.683 175.141 174.600 -0.236 0.000 1.034 188 S CA 0.516 58.609 58.200 -0.179 0.000 1.025 188 S CB -1.023 62.033 63.200 -0.239 0.000 0.996 188 S HN 0.391 nan 8.310 nan 0.000 0.422 189 H N 3.597 122.577 119.070 -0.150 0.000 3.107 189 H HA 0.161 4.717 4.556 -0.000 0.000 0.301 189 H C 1.578 176.676 175.328 -0.385 0.000 0.981 189 H CA 0.362 56.223 56.048 -0.311 0.000 1.443 189 H CB 0.651 30.075 29.762 -0.564 0.000 1.479 189 H HN 0.457 nan 8.280 nan 0.000 0.564 190 K N 1.167 121.458 120.400 -0.181 0.000 2.360 190 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 190 K C -0.209 176.280 176.600 -0.184 0.000 1.046 190 K CA 0.559 56.744 56.287 -0.170 0.000 0.945 190 K CB 0.432 32.865 32.500 -0.112 0.000 0.750 190 K HN 0.347 nan 8.250 nan 0.000 0.464 191 S N -1.007 114.528 115.700 -0.276 0.000 2.547 191 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 191 S C -1.725 172.618 174.600 -0.428 0.000 1.150 191 S CA -0.802 57.269 58.200 -0.217 0.000 0.850 191 S CB 1.057 64.194 63.200 -0.105 0.000 1.118 191 S HN 0.232 nan 8.310 nan 0.000 0.461 192 Y N 0.376 120.724 120.300 0.080 0.000 2.524 192 Y HA 0.631 5.181 4.550 -0.000 0.000 0.347 192 Y C -0.094 175.890 175.900 0.139 0.000 1.005 192 Y CA -0.662 57.529 58.100 0.152 0.000 1.025 192 Y CB 2.416 41.050 38.460 0.290 0.000 1.275 192 Y HN 0.578 nan 8.280 nan 0.000 0.460 193 S N 1.207 117.087 115.700 0.299 0.000 2.547 193 S HA 0.441 4.911 4.470 -0.000 0.000 0.281 193 S C -1.577 172.975 174.600 -0.080 0.000 1.118 193 S CA -0.670 57.588 58.200 0.097 0.000 0.947 193 S CB 1.697 64.916 63.200 0.033 0.000 1.053 193 S HN 0.734 nan 8.310 nan 0.000 0.482 194 c N 4.178 122.596 118.600 -0.303 0.000 2.281 194 c HA 0.698 5.268 4.570 -0.000 0.000 0.323 194 c C -0.754 173.083 174.090 -0.422 0.000 1.270 194 c CA -0.375 55.536 56.329 -0.696 0.000 1.559 194 c CB -0.572 41.407 42.510 -0.885 0.000 2.239 194 c HN 0.966 nan 8.230 nan 0.000 0.488 195 Q N 5.251 124.818 119.800 -0.389 0.000 2.347 195 Q HA 0.613 4.953 4.340 -0.000 0.000 0.265 195 Q C -0.650 175.223 176.000 -0.212 0.000 1.024 195 Q CA -0.666 54.995 55.803 -0.235 0.000 0.731 195 Q CB 1.072 29.725 28.738 -0.141 0.000 1.245 195 Q HN 0.618 nan 8.270 nan 0.000 0.472 196 V N 0.449 120.241 119.914 -0.204 0.000 2.649 196 V HA 0.648 4.768 4.120 -0.000 0.000 0.292 196 V C -0.147 175.881 176.094 -0.111 0.000 1.055 196 V CA -0.233 61.960 62.300 -0.178 0.000 1.023 196 V CB 1.312 32.993 31.823 -0.237 0.000 0.992 196 V HN 0.788 nan 8.190 nan 0.000 0.480 197 T N 4.403 118.911 114.554 -0.076 0.000 2.812 197 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 197 T C -0.718 173.997 174.700 0.025 0.000 0.990 197 T CA -0.143 61.940 62.100 -0.028 0.000 0.960 197 T CB 0.391 69.242 68.868 -0.030 0.000 0.948 197 T HN 1.025 nan 8.240 nan 0.000 0.438 198 H N 3.349 122.377 119.070 -0.070 0.000 3.172 198 H HA 0.158 4.714 4.556 -0.000 0.000 0.322 198 H C -0.614 174.712 175.328 -0.004 0.000 1.003 198 H CA -0.443 55.578 56.048 -0.044 0.000 1.466 198 H CB 0.680 30.401 29.762 -0.069 0.000 1.673 198 H HN 0.660 nan 8.280 nan 0.000 0.512 199 E N 2.908 122.920 120.200 -0.313 0.000 2.297 199 E HA -0.188 4.162 4.350 -0.000 0.000 0.228 199 E C 0.690 177.221 176.600 -0.115 0.000 1.213 199 E CA 1.354 57.606 56.400 -0.246 0.000 0.712 199 E CB -1.822 27.671 29.700 -0.346 0.000 1.202 199 E HN 1.205 nan 8.360 nan 0.000 0.376 204 T N 2.358 116.910 114.554 -0.003 0.000 2.859 204 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 204 T C -0.593 174.088 174.700 -0.031 0.000 1.005 204 T CA -0.486 61.600 62.100 -0.023 0.000 1.025 204 T CB 1.283 70.133 68.868 -0.031 0.000 0.977 204 T HN 0.397 nan 8.240 nan 0.000 0.458 205 V N 3.099 122.978 119.914 -0.057 0.000 2.487 205 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 205 V C -0.203 175.835 176.094 -0.095 0.000 1.028 205 V CA -0.734 61.525 62.300 -0.067 0.000 0.860 205 V CB 1.752 33.531 31.823 -0.074 0.000 0.991 205 V HN 0.860 nan 8.190 nan 0.000 0.427 206 E N 3.929 124.080 120.200 -0.081 0.000 2.216 206 E HA 0.458 4.808 4.350 -0.000 0.000 0.260 206 E C -1.148 175.404 176.600 -0.080 0.000 0.880 206 E CA -0.796 55.549 56.400 -0.092 0.000 0.765 206 E CB 1.373 31.031 29.700 -0.070 0.000 1.174 206 E HN 0.414 nan 8.360 nan 0.000 0.417 207 K N 1.862 122.202 120.400 -0.100 0.000 2.156 207 K HA 0.553 4.873 4.320 -0.000 0.000 0.250 207 K C -0.741 175.834 176.600 -0.041 0.000 0.955 207 K CA -0.601 55.642 56.287 -0.073 0.000 0.855 207 K CB 2.106 34.553 32.500 -0.087 0.000 1.101 207 K HN 0.495 nan 8.250 nan 0.000 0.434 208 T N 0.116 114.666 114.554 -0.006 0.000 2.900 208 T HA 0.510 4.860 4.350 -0.000 0.000 0.295 208 T C -1.277 173.467 174.700 0.073 0.000 1.044 208 T CA -0.619 61.507 62.100 0.044 0.000 0.995 208 T CB 2.052 70.937 68.868 0.027 0.000 1.072 208 T HN 0.252 nan 8.240 nan 0.000 0.473 209 V N 1.148 121.153 119.914 0.151 0.000 3.012 209 V HA 0.891 5.011 4.120 -0.000 0.000 0.307 209 V C -1.563 174.672 176.094 0.235 0.000 1.166 209 V CA -0.559 61.860 62.300 0.198 0.000 0.974 209 V CB 1.904 33.872 31.823 0.241 0.000 1.040 209 V HN 1.189 nan 8.190 nan 0.000 0.428 210 A N 6.330 129.252 122.820 0.171 0.000 2.386 210 A HA 1.016 5.336 4.320 -0.000 0.000 0.311 210 A C -2.919 174.681 177.584 0.027 0.000 1.068 210 A CA -1.586 50.484 52.037 0.055 0.000 0.743 210 A CB 1.644 20.646 19.000 0.003 0.000 1.258 210 A HN 0.702 nan 8.150 nan 0.000 0.429 211 P HA 0.400 nan 4.420 nan 0.000 0.270 211 P C 0.178 177.468 177.300 -0.017 0.000 1.223 211 P CA 0.042 63.024 63.100 -0.198 0.000 0.785 211 P CB 0.678 31.965 31.700 -0.688 0.000 0.923 212 T N 0.000 114.605 114.554 0.084 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.142 62.100 0.069 0.000 1.349 212 T CB 0.000 68.927 68.868 0.098 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658