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 1zcv_1_A DATA FIRST_RESID 0 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFN GGDQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRSXXXXXXM THPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQQFGL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.232 176.300 -0.114 0.000 1.140 0 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 0 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 1 T N 0.975 115.500 114.554 -0.048 0.000 3.023 1 T HA -0.023 4.327 4.350 0.000 0.000 0.266 1 T C 0.812 175.561 174.700 0.082 0.000 1.093 1 T CA 1.786 63.893 62.100 0.012 0.000 1.129 1 T CB -0.306 68.570 68.868 0.012 0.000 0.899 1 T HN 0.664 nan 8.240 nan 0.000 0.491 2 D N -0.135 120.292 120.400 0.045 0.000 2.349 2 D HA 0.067 4.708 4.640 0.000 0.000 0.214 2 D C 0.492 176.868 176.300 0.126 0.000 1.063 2 D CA -0.087 53.986 54.000 0.122 0.000 0.847 2 D CB 0.040 40.864 40.800 0.040 0.000 0.933 2 D HN 0.420 nan 8.370 nan 0.000 0.513 3 Q N -0.008 119.738 119.800 -0.090 0.000 2.342 3 Q HA 0.730 5.070 4.340 0.000 0.000 0.267 3 Q C -1.077 174.613 176.000 -0.515 0.000 1.038 3 Q CA -0.920 54.684 55.803 -0.332 0.000 0.832 3 Q CB 2.689 31.033 28.738 -0.657 0.000 1.323 3 Q HN 0.220 nan 8.270 nan 0.000 0.448 4 A N 1.544 124.038 122.820 -0.544 0.000 2.610 4 A HA 0.723 5.043 4.320 0.000 0.000 0.291 4 A C -1.868 175.544 177.584 -0.288 0.000 1.086 4 A CA -0.636 51.085 52.037 -0.527 0.000 0.677 4 A CB 0.965 19.293 19.000 -1.120 0.000 1.278 4 A HN 0.592 nan 8.150 nan 0.000 0.414 5 F N 0.587 120.505 119.950 -0.055 0.000 2.408 5 F HA 0.572 5.099 4.527 0.000 0.000 0.344 5 F C 0.203 175.946 175.800 -0.095 0.000 1.112 5 F CA -0.116 57.863 58.000 -0.035 0.000 1.096 5 F CB 2.053 41.051 39.000 -0.002 0.000 1.129 5 F HN 0.289 nan 8.300 nan 0.000 0.486 6 V N 2.500 122.403 119.914 -0.018 0.000 2.588 6 V HA 0.593 4.713 4.120 0.000 0.000 0.304 6 V C -0.177 175.615 176.094 -0.503 0.000 1.042 6 V CA -0.532 61.702 62.300 -0.110 0.000 0.877 6 V CB 1.909 33.757 31.823 0.042 0.000 0.996 6 V HN 0.854 nan 8.190 nan 0.000 0.425 7 T N 3.587 117.910 114.554 -0.385 0.000 2.742 7 T HA 0.858 5.208 4.350 0.000 0.000 0.282 7 T C -1.864 172.688 174.700 -0.246 0.000 1.025 7 T CA -0.465 61.314 62.100 -0.535 0.000 1.020 7 T CB 1.669 70.411 68.868 -0.211 0.000 1.317 7 T HN 0.584 nan 8.240 nan 0.000 0.538 8 L N 2.101 123.280 121.223 -0.074 0.000 2.455 8 L HA 0.806 5.146 4.340 0.000 0.000 0.264 8 L C -0.979 175.910 176.870 0.031 0.000 0.968 8 L CA -0.102 54.772 54.840 0.058 0.000 0.827 8 L CB 2.234 44.454 42.059 0.269 0.000 1.317 8 L HN 0.814 nan 8.230 nan 0.000 0.407 9 T N -0.530 114.015 114.554 -0.015 0.000 2.881 9 T HA 0.460 4.810 4.350 0.000 0.000 0.291 9 T C 0.426 175.113 174.700 -0.022 0.000 0.990 9 T CA 0.166 62.265 62.100 -0.001 0.000 0.976 9 T CB 1.250 70.101 68.868 -0.029 0.000 0.970 9 T HN 0.782 nan 8.240 nan 0.000 0.438 10 T N -0.407 114.130 114.554 -0.028 0.000 3.023 10 T HA 0.268 4.618 4.350 0.000 0.000 0.253 10 T C 0.486 175.183 174.700 -0.004 0.000 1.038 10 T CA 0.030 62.111 62.100 -0.032 0.000 0.962 10 T CB -0.371 68.461 68.868 -0.060 0.000 1.018 10 T HN 0.814 nan 8.240 nan 0.000 0.521 11 N N -0.417 118.301 118.700 0.029 0.000 3.039 11 N HA 0.319 5.059 4.740 0.000 0.000 0.257 11 N C -0.659 174.859 175.510 0.012 0.000 1.497 11 N CA -0.680 52.392 53.050 0.037 0.000 0.861 11 N CB 0.374 38.908 38.487 0.078 0.000 1.479 11 N HN -0.270 nan 8.380 nan 0.000 0.547 12 D N -0.327 120.063 120.400 -0.016 0.000 2.178 12 D HA 0.044 4.685 4.640 0.000 0.000 0.202 12 D C 1.667 177.866 176.300 -0.168 0.000 0.974 12 D CA 1.685 55.648 54.000 -0.062 0.000 0.841 12 D CB -0.475 40.302 40.800 -0.038 0.000 0.953 12 D HN 0.649 nan 8.370 nan 0.000 0.478 13 A N 0.169 122.861 122.820 -0.213 0.000 1.877 13 A HA -0.197 4.123 4.320 0.000 0.000 0.216 13 A C 1.925 178.840 177.584 -1.114 0.000 1.186 13 A CA 1.079 52.746 52.037 -0.617 0.000 0.620 13 A CB -1.080 17.706 19.000 -0.357 0.000 0.822 13 A HN 0.236 nan 8.150 nan 0.000 0.443 14 Y N -0.100 119.860 120.300 -0.567 0.000 2.439 14 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 14 Y C 2.734 178.435 175.900 -0.330 0.000 1.130 14 Y CA 0.513 58.334 58.100 -0.464 0.000 1.254 14 Y CB -0.307 38.109 38.460 -0.074 0.000 1.000 14 Y HN 0.347 nan 8.280 nan 0.000 0.554 15 A N 0.289 123.019 122.820 -0.150 0.000 1.930 15 A HA -0.197 4.123 4.320 0.000 0.000 0.217 15 A C 2.165 179.696 177.584 -0.089 0.000 1.175 15 A CA 1.562 53.548 52.037 -0.085 0.000 0.627 15 A CB -0.380 18.579 19.000 -0.067 0.000 0.815 15 A HN 0.388 nan 8.150 nan 0.000 0.443 16 K N -0.659 119.612 120.400 -0.215 0.000 2.057 16 K HA -0.090 4.230 4.320 0.000 0.000 0.207 16 K C 2.143 178.728 176.600 -0.025 0.000 1.049 16 K CA 1.130 57.362 56.287 -0.091 0.000 0.931 16 K CB -0.448 31.914 32.500 -0.229 0.000 0.714 16 K HN 0.454 nan 8.250 nan 0.000 0.440 17 G N 1.250 109.978 108.800 -0.120 0.000 2.421 17 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 17 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 17 G C 1.657 176.697 174.900 0.233 0.000 1.171 17 G CA 0.945 46.236 45.100 0.319 0.000 0.775 17 G HN 0.353 nan 8.290 nan 0.000 0.543 18 A N 0.517 123.429 122.820 0.154 0.000 1.933 18 A HA 0.076 4.396 4.320 0.000 0.000 0.218 18 A C 2.442 180.202 177.584 0.293 0.000 1.175 18 A CA 1.310 53.477 52.037 0.217 0.000 0.628 18 A CB -0.399 18.660 19.000 0.099 0.000 0.814 18 A HN 0.362 nan 8.150 nan 0.000 0.444 19 L N -0.701 120.630 121.223 0.179 0.000 2.083 19 L HA -0.149 4.191 4.340 0.000 0.000 0.209 19 L C 2.488 179.337 176.870 -0.035 0.000 1.083 19 L CA 0.979 55.889 54.840 0.118 0.000 0.752 19 L CB -0.450 41.653 42.059 0.073 0.000 0.899 19 L HN 0.252 nan 8.230 nan 0.000 0.433 20 V N -0.302 119.544 119.914 -0.114 0.000 2.379 20 V HA -0.250 3.870 4.120 0.000 0.000 0.245 20 V C 2.307 178.303 176.094 -0.163 0.000 1.044 20 V CA 1.385 63.504 62.300 -0.302 0.000 1.036 20 V CB -0.303 31.022 31.823 -0.830 0.000 0.664 20 V HN 0.315 nan 8.190 nan 0.000 0.453 21 L N 1.535 122.747 121.223 -0.018 0.000 2.017 21 L HA -0.016 4.325 4.340 0.000 0.000 0.208 21 L C 2.349 179.158 176.870 -0.101 0.000 1.073 21 L CA 2.564 57.412 54.840 0.014 0.000 0.745 21 L CB -1.381 40.748 42.059 0.117 0.000 0.894 21 L HN 0.255 nan 8.230 nan 0.000 0.432 22 G N -1.553 107.156 108.800 -0.153 0.000 2.418 22 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 22 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 22 G C 1.560 176.238 174.900 -0.371 0.000 1.158 22 G CA 0.914 45.719 45.100 -0.491 0.000 0.771 22 G HN 0.496 nan 8.290 nan 0.000 0.545 23 S N 1.001 116.544 115.700 -0.261 0.000 2.368 23 S HA -0.158 4.312 4.470 0.000 0.000 0.225 23 S C 2.784 177.273 174.600 -0.186 0.000 1.030 23 S CA 1.694 59.765 58.200 -0.215 0.000 0.999 23 S CB -0.327 62.761 63.200 -0.188 0.000 0.844 23 S HN 0.672 nan 8.310 nan 0.000 0.459 24 S N 1.977 117.587 115.700 -0.149 0.000 2.383 24 S HA 0.025 4.495 4.470 0.000 0.000 0.227 24 S C 1.817 176.384 174.600 -0.055 0.000 1.026 24 S CA 0.751 58.909 58.200 -0.070 0.000 0.981 24 S CB -0.679 62.531 63.200 0.016 0.000 0.818 24 S HN 0.398 nan 8.310 nan 0.000 0.472 25 L N 0.894 122.019 121.223 -0.165 0.000 2.093 25 L HA -0.029 4.311 4.340 0.000 0.000 0.208 25 L C 2.839 179.605 176.870 -0.174 0.000 1.085 25 L CA 1.398 56.095 54.840 -0.238 0.000 0.755 25 L CB -0.354 41.441 42.059 -0.439 0.000 0.904 25 L HN 0.307 nan 8.230 nan 0.000 0.435 26 K N -0.506 119.780 120.400 -0.190 0.000 2.057 26 K HA -0.226 4.095 4.320 0.000 0.000 0.206 26 K C 2.107 178.614 176.600 -0.154 0.000 1.050 26 K CA 1.178 57.370 56.287 -0.158 0.000 0.935 26 K CB -0.119 32.278 32.500 -0.171 0.000 0.715 26 K HN 0.285 nan 8.250 nan 0.000 0.439 27 Q N 0.447 120.122 119.800 -0.207 0.000 2.096 27 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 27 Q C 0.895 176.655 176.000 -0.400 0.000 0.982 27 Q CA 1.407 57.022 55.803 -0.314 0.000 0.850 27 Q CB 0.115 28.609 28.738 -0.408 0.000 0.901 27 Q HN 0.456 nan 8.270 nan 0.000 0.422 28 H N 0.370 119.397 119.070 -0.071 0.000 2.567 28 H HA 0.210 4.766 4.556 0.000 0.000 0.294 28 H C -0.267 175.038 175.328 -0.039 0.000 1.050 28 H CA 0.070 56.089 56.048 -0.049 0.000 1.168 28 H CB 0.029 29.760 29.762 -0.051 0.000 1.422 28 H HN 0.246 nan 8.280 nan 0.000 0.562 29 R N 0.781 121.277 120.500 -0.006 0.000 3.022 29 R HA -0.147 4.193 4.340 0.000 0.000 0.248 29 R C 0.151 176.467 176.300 0.026 0.000 0.874 29 R CA 0.660 56.758 56.100 -0.003 0.000 0.626 29 R CB -1.901 28.401 30.300 0.003 0.000 1.255 29 R HN 0.199 nan 8.270 nan 0.000 0.496 30 T N -0.776 113.788 114.554 0.017 0.000 2.913 30 T HA 0.233 4.584 4.350 0.000 0.000 0.297 30 T C 1.424 176.154 174.700 0.050 0.000 1.029 30 T CA 0.063 62.209 62.100 0.077 0.000 1.104 30 T CB 0.980 69.915 68.868 0.112 0.000 0.964 30 T HN 0.451 nan 8.240 nan 0.000 0.532 31 S N 3.270 119.000 115.700 0.049 0.000 2.556 31 S HA 0.307 4.777 4.470 0.000 0.000 0.216 31 S C 0.673 175.242 174.600 -0.053 0.000 0.970 31 S CA -0.546 57.649 58.200 -0.009 0.000 0.912 31 S CB 0.142 63.329 63.200 -0.022 0.000 0.790 31 S HN 0.560 nan 8.310 nan 0.000 0.504 32 R N 1.599 122.080 120.500 -0.032 0.000 2.607 32 R HA 0.562 4.902 4.340 0.000 0.000 0.261 32 R C 0.175 176.463 176.300 -0.021 0.000 1.051 32 R CA -0.747 55.278 56.100 -0.126 0.000 1.110 32 R CB 0.400 30.508 30.300 -0.320 0.000 1.158 32 R HN 0.142 nan 8.270 nan 0.000 0.543 33 R N 0.849 121.302 120.500 -0.077 0.000 2.615 33 R HA 0.351 4.691 4.340 0.000 0.000 0.270 33 R C -0.356 175.958 176.300 0.024 0.000 1.081 33 R CA -0.314 55.775 56.100 -0.018 0.000 1.154 33 R CB 0.179 30.481 30.300 0.003 0.000 1.063 33 R HN 0.441 nan 8.270 nan 0.000 0.519 34 L N 1.202 122.471 121.223 0.076 0.000 2.349 34 L HA 0.592 4.932 4.340 0.000 0.000 0.278 34 L C -0.227 176.855 176.870 0.353 0.000 0.996 34 L CA -0.818 54.122 54.840 0.168 0.000 0.825 34 L CB 1.917 43.940 42.059 -0.060 0.000 1.243 34 L HN 0.607 nan 8.230 nan 0.000 0.412 35 A N 3.219 126.244 122.820 0.342 0.000 2.401 35 A HA 0.843 5.163 4.320 0.000 0.000 0.310 35 A C -1.345 176.261 177.584 0.035 0.000 1.075 35 A CA -0.634 51.549 52.037 0.243 0.000 0.746 35 A CB 2.363 21.488 19.000 0.208 0.000 1.277 35 A HN 0.434 nan 8.150 nan 0.000 0.425 36 V N 3.508 123.290 119.914 -0.220 0.000 2.623 36 V HA 0.548 4.668 4.120 0.000 0.000 0.304 36 V C -1.158 174.810 176.094 -0.209 0.000 1.054 36 V CA -0.627 61.400 62.300 -0.455 0.000 0.882 36 V CB 1.508 32.625 31.823 -1.176 0.000 1.002 36 V HN 0.817 nan 8.190 nan 0.000 0.424 37 L N 6.595 127.754 121.223 -0.106 0.000 2.305 37 L HA 0.660 5.001 4.340 0.000 0.000 0.281 37 L C 0.434 177.261 176.870 -0.071 0.000 1.085 37 L CA 0.063 54.884 54.840 -0.032 0.000 0.813 37 L CB 1.650 43.748 42.059 0.066 0.000 1.157 37 L HN 0.875 nan 8.230 nan 0.000 0.436 38 T N -1.243 113.268 114.554 -0.073 0.000 2.906 38 T HA 0.671 5.021 4.350 0.000 0.000 0.295 38 T C -0.169 174.494 174.700 -0.062 0.000 1.061 38 T CA -0.751 61.304 62.100 -0.075 0.000 1.000 38 T CB 2.002 70.816 68.868 -0.089 0.000 1.103 38 T HN 0.577 nan 8.240 nan 0.000 0.486 39 T N -0.999 113.522 114.554 -0.054 0.000 2.948 39 T HA 0.575 4.925 4.350 0.000 0.000 0.285 39 T C -2.142 172.533 174.700 -0.042 0.000 1.019 39 T CA -2.125 59.946 62.100 -0.049 0.000 1.013 39 T CB 1.112 69.956 68.868 -0.039 0.000 1.117 39 T HN 0.304 nan 8.240 nan 0.000 0.533 40 P HA -0.049 nan 4.420 nan 0.000 0.225 40 P C 1.416 178.701 177.300 -0.025 0.000 1.148 40 P CA 0.626 63.708 63.100 -0.030 0.000 0.779 40 P CB 0.036 31.721 31.700 -0.025 0.000 0.780 41 Q N -1.010 118.777 119.800 -0.021 0.000 2.472 41 Q HA 0.030 4.370 4.340 0.000 0.000 0.208 41 Q C 0.542 176.532 176.000 -0.018 0.000 0.958 41 Q CA 0.513 56.308 55.803 -0.014 0.000 0.932 41 Q CB -0.870 27.865 28.738 -0.005 0.000 1.007 41 Q HN 0.160 nan 8.270 nan 0.000 0.508 42 V N 3.309 123.206 119.914 -0.028 0.000 2.508 42 V HA 0.081 4.201 4.120 0.000 0.000 0.281 42 V C 0.789 176.858 176.094 -0.043 0.000 1.041 42 V CA -0.320 61.959 62.300 -0.036 0.000 1.016 42 V CB 1.049 32.843 31.823 -0.048 0.000 0.984 42 V HN 0.344 nan 8.190 nan 0.000 0.478 43 S N 3.294 118.968 115.700 -0.043 0.000 2.576 43 S HA 0.052 4.522 4.470 0.000 0.000 0.272 43 S C 0.864 175.418 174.600 -0.076 0.000 1.352 43 S CA -0.399 57.772 58.200 -0.049 0.000 1.021 43 S CB 0.635 63.811 63.200 -0.039 0.000 0.887 43 S HN 0.715 nan 8.310 nan 0.000 0.542 44 D N 1.719 122.071 120.400 -0.081 0.000 2.149 44 D HA -0.086 4.555 4.640 0.000 0.000 0.198 44 D C 1.819 178.001 176.300 -0.196 0.000 0.990 44 D CA 1.749 55.680 54.000 -0.115 0.000 0.839 44 D CB -0.672 40.073 40.800 -0.091 0.000 0.948 44 D HN 0.719 nan 8.370 nan 0.000 0.460 45 T N 0.908 115.349 114.554 -0.188 0.000 2.821 45 T HA -0.078 4.272 4.350 0.000 0.000 0.267 45 T C 1.973 176.498 174.700 -0.291 0.000 1.046 45 T CA 0.675 62.600 62.100 -0.292 0.000 1.139 45 T CB 0.048 68.836 68.868 -0.133 0.000 0.871 45 T HN 0.056 nan 8.240 nan 0.000 0.454 46 M N 0.780 120.289 119.600 -0.153 0.000 2.132 46 M HA 0.073 4.553 4.480 0.000 0.000 0.263 46 M C 2.336 178.566 176.300 -0.118 0.000 1.065 46 M CA 1.222 56.462 55.300 -0.101 0.000 1.122 46 M CB -0.947 31.616 32.600 -0.062 0.000 1.365 46 M HN 0.150 nan 8.290 nan 0.000 0.411 47 R N 0.546 120.964 120.500 -0.136 0.000 2.096 47 R HA -0.138 4.202 4.340 0.000 0.000 0.235 47 R C 2.063 178.277 176.300 -0.143 0.000 1.127 47 R CA 1.374 57.403 56.100 -0.119 0.000 0.968 47 R CB 0.076 30.312 30.300 -0.106 0.000 0.861 47 R HN 0.321 nan 8.270 nan 0.000 0.440 48 K N -0.485 119.744 120.400 -0.284 0.000 2.148 48 K HA -0.046 4.274 4.320 0.000 0.000 0.204 48 K C 1.968 178.434 176.600 -0.224 0.000 1.050 48 K CA 1.111 57.170 56.287 -0.380 0.000 0.942 48 K CB 0.021 32.013 32.500 -0.847 0.000 0.724 48 K HN 0.182 nan 8.250 nan 0.000 0.446 49 A N 1.330 124.033 122.820 -0.195 0.000 1.929 49 A HA -0.066 4.254 4.320 0.000 0.000 0.216 49 A C 2.061 179.722 177.584 0.127 0.000 1.176 49 A CA 0.951 53.061 52.037 0.121 0.000 0.628 49 A CB -0.480 18.592 19.000 0.120 0.000 0.816 49 A HN 0.130 nan 8.150 nan 0.000 0.444 50 L N -0.589 120.683 121.223 0.082 0.000 2.131 50 L HA -0.190 4.150 4.340 0.000 0.000 0.210 50 L C 2.407 179.402 176.870 0.208 0.000 1.092 50 L CA 1.430 56.373 54.840 0.171 0.000 0.759 50 L CB -0.525 41.545 42.059 0.018 0.000 0.903 50 L HN 0.465 nan 8.230 nan 0.000 0.435 51 E N 0.008 120.273 120.200 0.108 0.000 2.268 51 E HA -0.162 4.188 4.350 0.000 0.000 0.195 51 E C 2.146 178.821 176.600 0.125 0.000 0.995 51 E CA 0.848 57.311 56.400 0.106 0.000 0.836 51 E CB 0.091 29.825 29.700 0.057 0.000 0.763 51 E HN 0.553 nan 8.360 nan 0.000 0.491 52 I N -0.312 120.341 120.570 0.138 0.000 2.429 52 I HA -0.153 4.018 4.170 0.000 0.000 0.247 52 I C 2.136 178.285 176.117 0.053 0.000 1.099 52 I CA 0.399 61.761 61.300 0.102 0.000 1.422 52 I CB 0.059 38.132 38.000 0.122 0.000 1.112 52 I HN -0.037 nan 8.210 nan 0.000 0.430 53 V N 0.662 120.612 119.914 0.060 0.000 2.323 53 V HA -0.144 3.976 4.120 0.000 0.000 0.244 53 V C 0.788 176.749 176.094 -0.222 0.000 1.041 53 V CA 1.298 63.540 62.300 -0.096 0.000 1.025 53 V CB -0.508 31.242 31.823 -0.122 0.000 0.656 53 V HN 0.062 nan 8.190 nan 0.000 0.451 54 F N 0.387 120.337 119.950 0.000 0.000 2.377 54 F HA 0.324 4.851 4.527 0.000 0.000 0.328 54 F C 1.378 177.191 175.800 0.021 0.000 1.094 54 F CA -0.666 57.339 58.000 0.008 0.000 1.093 54 F CB 0.479 39.485 39.000 0.011 0.000 1.214 54 F HN -0.049 nan 8.300 nan 0.000 0.518 55 D N 0.365 120.883 120.400 0.196 0.000 2.234 55 D HA -0.079 4.561 4.640 0.000 0.000 0.205 55 D C 0.216 176.612 176.300 0.160 0.000 0.962 55 D CA 1.209 55.293 54.000 0.140 0.000 0.855 55 D CB 0.337 41.208 40.800 0.117 0.000 0.951 55 D HN 0.571 nan 8.370 nan 0.000 0.500 56 E N 0.149 120.474 120.200 0.209 0.000 2.304 56 E HA 0.339 4.689 4.350 0.000 0.000 0.277 56 E C -1.736 174.932 176.600 0.113 0.000 0.898 56 E CA -0.438 56.056 56.400 0.157 0.000 0.764 56 E CB 2.434 32.245 29.700 0.185 0.000 1.216 56 E HN -0.317 nan 8.360 nan 0.000 0.419 57 V N 5.663 125.610 119.914 0.054 0.000 2.350 57 V HA 0.407 4.527 4.120 0.000 0.000 0.285 57 V C -0.518 175.570 176.094 -0.009 0.000 1.014 57 V CA -0.615 61.676 62.300 -0.014 0.000 0.831 57 V CB 0.978 32.787 31.823 -0.023 0.000 1.000 57 V HN 0.551 nan 8.190 nan 0.000 0.433 58 I N 3.836 124.397 120.570 -0.015 0.000 2.354 58 I HA 0.404 4.575 4.170 0.000 0.000 0.292 58 I C 0.647 176.748 176.117 -0.027 0.000 0.989 58 I CA 0.218 61.516 61.300 -0.004 0.000 1.188 58 I CB 1.860 39.878 38.000 0.029 0.000 1.342 58 I HN 0.482 nan 8.210 nan 0.000 0.457 59 T N 5.693 120.229 114.554 -0.030 0.000 2.817 59 T HA 0.580 4.930 4.350 0.000 0.000 0.293 59 T C -0.180 174.484 174.700 -0.060 0.000 0.964 59 T CA -0.428 61.645 62.100 -0.045 0.000 1.085 59 T CB 0.979 69.823 68.868 -0.039 0.000 0.921 59 T HN 0.245 nan 8.240 nan 0.000 0.502 60 V N 3.085 122.944 119.914 -0.092 0.000 2.638 60 V HA 0.505 4.625 4.120 0.000 0.000 0.306 60 V C -0.773 175.240 176.094 -0.135 0.000 1.052 60 V CA -0.827 61.373 62.300 -0.168 0.000 0.885 60 V CB 2.096 33.735 31.823 -0.307 0.000 0.999 60 V HN 0.848 nan 8.190 nan 0.000 0.424 61 D N 3.401 123.734 120.400 -0.112 0.000 2.363 61 D HA 0.319 4.960 4.640 0.000 0.000 0.258 61 D C 0.828 177.117 176.300 -0.018 0.000 1.259 61 D CA -0.450 53.516 54.000 -0.056 0.000 0.921 61 D CB 1.146 41.924 40.800 -0.037 0.000 1.201 61 D HN 0.542 nan 8.370 nan 0.000 0.524 62 I N -0.118 120.452 120.570 -0.000 0.000 3.001 62 I HA -0.007 4.163 4.170 0.000 0.000 0.268 62 I C 1.058 177.306 176.117 0.218 0.000 1.267 62 I CA 0.462 61.827 61.300 0.107 0.000 1.472 62 I CB -0.018 38.046 38.000 0.107 0.000 1.089 62 I HN 0.224 nan 8.210 nan 0.000 0.468 63 L N 0.723 122.030 121.223 0.140 0.000 2.478 63 L HA 0.089 4.429 4.340 0.000 0.000 0.223 63 L C 0.923 177.834 176.870 0.069 0.000 1.140 63 L CA 0.438 55.386 54.840 0.180 0.000 0.842 63 L CB -0.568 41.539 42.059 0.081 0.000 0.953 63 L HN 0.351 nan 8.230 nan 0.000 0.452 64 D N -0.353 120.021 120.400 -0.043 0.000 2.256 64 D HA 0.052 4.692 4.640 0.000 0.000 0.250 64 D C 0.800 176.823 176.300 -0.461 0.000 1.093 64 D CA 0.003 53.886 54.000 -0.194 0.000 0.882 64 D CB 1.925 42.672 40.800 -0.089 0.000 1.185 64 D HN -0.110 nan 8.370 nan 0.000 0.437 65 S N 2.130 117.475 115.700 -0.593 0.000 2.442 65 S HA -0.085 4.386 4.470 0.000 0.000 0.236 65 S C 1.764 176.252 174.600 -0.185 0.000 1.007 65 S CA 0.877 58.737 58.200 -0.567 0.000 0.965 65 S CB 0.081 63.107 63.200 -0.290 0.000 0.773 65 S HN 0.712 nan 8.310 nan 0.000 0.504 66 G N 0.650 109.380 108.800 -0.117 0.000 2.744 66 G HA2 -0.007 3.953 3.960 0.000 0.000 0.211 66 G HA3 -0.007 3.953 3.960 0.000 0.000 0.211 66 G C 0.047 174.962 174.900 0.026 0.000 1.143 66 G CA -0.170 44.913 45.100 -0.029 0.000 0.788 66 G HN 0.458 nan 8.290 nan 0.000 0.534 67 D N -0.365 120.064 120.400 0.049 0.000 2.256 67 D HA 0.314 4.954 4.640 0.000 0.000 0.250 67 D C 1.937 178.355 176.300 0.196 0.000 1.093 67 D CA 0.255 54.343 54.000 0.146 0.000 0.882 67 D CB 1.243 42.146 40.800 0.172 0.000 1.185 67 D HN 0.034 nan 8.370 nan 0.000 0.437 68 S N 2.412 118.242 115.700 0.218 0.000 2.442 68 S HA -0.187 4.283 4.470 0.000 0.000 0.236 68 S C 1.724 176.440 174.600 0.193 0.000 1.007 68 S CA 0.727 59.048 58.200 0.201 0.000 0.965 68 S CB -0.134 63.210 63.200 0.240 0.000 0.773 68 S HN 0.487 nan 8.310 nan 0.000 0.504 69 A N 0.466 123.439 122.820 0.255 0.000 2.195 69 A HA 0.226 4.547 4.320 0.000 0.000 0.210 69 A C 1.723 179.392 177.584 0.142 0.000 1.165 69 A CA 0.686 52.829 52.037 0.177 0.000 0.806 69 A CB -0.876 18.290 19.000 0.276 0.000 0.847 69 A HN 0.657 nan 8.150 nan 0.000 0.482 70 H N -0.052 119.072 119.070 0.091 0.000 2.319 70 H HA -0.174 4.382 4.556 0.000 0.000 0.297 70 H C 1.692 177.037 175.328 0.028 0.000 1.097 70 H CA 2.233 58.313 56.048 0.053 0.000 1.285 70 H CB -0.147 29.643 29.762 0.048 0.000 1.368 70 H HN 0.296 nan 8.280 nan 0.000 0.495 71 L N -0.025 121.211 121.223 0.021 0.000 2.079 71 L HA -0.159 4.181 4.340 0.000 0.000 0.210 71 L C 2.445 179.260 176.870 -0.092 0.000 1.081 71 L CA 2.199 57.012 54.840 -0.045 0.000 0.752 71 L CB -0.945 41.130 42.059 0.027 0.000 0.896 71 L HN 0.392 nan 8.230 nan 0.000 0.433 72 T N -0.914 113.598 114.554 -0.069 0.000 2.867 72 T HA -0.149 4.202 4.350 0.000 0.000 0.268 72 T C 1.793 176.432 174.700 -0.102 0.000 1.057 72 T CA 1.148 63.198 62.100 -0.085 0.000 1.136 72 T CB -0.232 68.584 68.868 -0.086 0.000 0.874 72 T HN 0.188 nan 8.240 nan 0.000 0.466 73 L N 0.925 122.076 121.223 -0.120 0.000 2.056 73 L HA 0.017 4.357 4.340 0.000 0.000 0.207 73 L C 2.133 178.908 176.870 -0.159 0.000 1.078 73 L CA 1.644 56.407 54.840 -0.129 0.000 0.749 73 L CB -0.601 41.378 42.059 -0.134 0.000 0.901 73 L HN 0.127 nan 8.230 nan 0.000 0.433 74 M N -0.477 118.985 119.600 -0.229 0.000 2.159 74 M HA -0.224 4.256 4.480 0.000 0.000 0.263 74 M C 2.304 178.540 176.300 -0.107 0.000 1.063 74 M CA 1.647 56.840 55.300 -0.179 0.000 1.110 74 M CB -1.130 31.353 32.600 -0.195 0.000 1.374 74 M HN 0.339 nan 8.290 nan 0.000 0.411 75 K N 0.509 120.850 120.400 -0.099 0.000 2.062 75 K HA -0.072 4.248 4.320 0.000 0.000 0.205 75 K C 0.279 176.836 176.600 -0.072 0.000 1.051 75 K CA 1.004 57.246 56.287 -0.076 0.000 0.941 75 K CB 0.342 32.797 32.500 -0.076 0.000 0.719 75 K HN 0.223 nan 8.250 nan 0.000 0.440 76 R N 0.565 121.017 120.500 -0.079 0.000 2.585 76 R HA 0.174 4.514 4.340 0.000 0.000 0.278 76 R C -2.267 173.992 176.300 -0.067 0.000 1.663 76 R CA -1.303 54.755 56.100 -0.071 0.000 1.592 76 R CB 1.480 31.734 30.300 -0.077 0.000 1.200 76 R HN 0.163 nan 8.270 nan 0.000 0.611 77 P HA -0.223 nan 4.420 nan 0.000 0.222 77 P C 0.833 178.109 177.300 -0.040 0.000 1.147 77 P CA 1.240 64.308 63.100 -0.052 0.000 0.790 77 P CB 0.419 32.092 31.700 -0.046 0.000 0.780 78 E N 0.689 120.864 120.200 -0.041 0.000 2.482 78 E HA -0.078 4.272 4.350 0.000 0.000 0.196 78 E C 1.433 178.008 176.600 -0.042 0.000 1.047 78 E CA 0.458 56.836 56.400 -0.037 0.000 0.869 78 E CB -0.861 28.817 29.700 -0.037 0.000 0.836 78 E HN 0.345 nan 8.360 nan 0.000 0.520 79 L N 0.932 122.126 121.223 -0.049 0.000 2.685 79 L HA 0.271 4.611 4.340 0.000 0.000 0.233 79 L C 1.996 178.845 176.870 -0.035 0.000 1.173 79 L CA 0.085 54.893 54.840 -0.053 0.000 0.961 79 L CB 0.062 42.080 42.059 -0.070 0.000 1.217 79 L HN 0.158 nan 8.230 nan 0.000 0.478 80 G N 0.467 109.252 108.800 -0.026 0.000 2.491 80 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 80 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 80 G C 1.472 176.371 174.900 -0.002 0.000 1.180 80 G CA 1.092 46.186 45.100 -0.010 0.000 0.774 80 G HN 0.188 nan 8.290 nan 0.000 0.562 81 V N 0.767 120.672 119.914 -0.015 0.000 2.343 81 V HA -0.180 3.940 4.120 0.000 0.000 0.247 81 V C 3.159 179.253 176.094 -0.001 0.000 1.051 81 V CA 2.348 64.638 62.300 -0.016 0.000 1.036 81 V CB -0.922 30.877 31.823 -0.039 0.000 0.654 81 V HN 0.408 nan 8.190 nan 0.000 0.451 82 T N 0.576 115.121 114.554 -0.015 0.000 2.708 82 T HA -0.144 4.206 4.350 0.000 0.000 0.266 82 T C 1.870 176.579 174.700 0.015 0.000 1.037 82 T CA 1.624 63.711 62.100 -0.022 0.000 1.146 82 T CB -0.314 68.516 68.868 -0.062 0.000 0.865 82 T HN 0.318 nan 8.240 nan 0.000 0.435 83 L N 0.647 121.888 121.223 0.030 0.000 2.083 83 L HA -0.104 4.236 4.340 0.000 0.000 0.209 83 L C 2.875 179.905 176.870 0.266 0.000 1.083 83 L CA 1.128 56.027 54.840 0.099 0.000 0.752 83 L CB -1.067 41.038 42.059 0.076 0.000 0.899 83 L HN 0.292 nan 8.230 nan 0.000 0.433 84 T N -0.583 114.072 114.554 0.169 0.000 2.777 84 T HA -0.215 4.136 4.350 0.000 0.000 0.266 84 T C 1.922 176.749 174.700 0.212 0.000 1.040 84 T CA 1.400 63.582 62.100 0.137 0.000 1.141 84 T CB -0.078 68.801 68.868 0.020 0.000 0.868 84 T HN 0.245 nan 8.240 nan 0.000 0.444 85 K N 0.963 121.446 120.400 0.139 0.000 2.097 85 K HA 0.003 4.324 4.320 0.000 0.000 0.206 85 K C 2.131 178.811 176.600 0.134 0.000 1.049 85 K CA 1.011 57.346 56.287 0.080 0.000 0.933 85 K CB -0.350 32.121 32.500 -0.048 0.000 0.717 85 K HN 0.280 nan 8.250 nan 0.000 0.442 86 L N 0.373 121.730 121.223 0.222 0.000 2.261 86 L HA -0.180 4.160 4.340 0.000 0.000 0.216 86 L C 1.693 178.869 176.870 0.510 0.000 1.114 86 L CA 1.045 56.084 54.840 0.333 0.000 0.777 86 L CB -0.521 41.616 42.059 0.130 0.000 0.910 86 L HN 0.330 nan 8.230 nan 0.000 0.440 87 H N -0.958 118.313 119.070 0.335 0.000 2.561 87 H HA -0.132 4.424 4.556 0.000 0.000 0.278 87 H C 2.331 177.762 175.328 0.171 0.000 1.014 87 H CA 1.221 57.384 56.048 0.192 0.000 1.211 87 H CB -0.320 29.502 29.762 0.101 0.000 1.365 87 H HN 0.592 nan 8.280 nan 0.000 0.594 88 C N -1.375 118.100 119.300 0.291 0.000 2.419 88 C HA -0.123 4.337 4.460 0.000 0.000 0.281 88 C C 2.329 177.450 174.990 0.218 0.000 1.336 88 C CA -0.190 58.948 59.018 0.200 0.000 1.770 88 C CB -1.130 26.608 27.740 -0.004 0.000 1.929 88 C HN 0.646 nan 8.230 nan 0.000 0.509 89 W N 1.677 123.096 121.300 0.200 0.000 2.800 89 W HA 0.080 4.740 4.660 0.000 0.000 0.249 89 W C 2.041 178.661 176.519 0.169 0.000 1.294 89 W CA 0.942 58.464 57.345 0.294 0.000 1.402 89 W CB -0.386 29.227 29.460 0.254 0.000 1.126 89 W HN 0.419 nan 8.180 nan 0.000 0.652 90 S N 0.399 116.200 115.700 0.169 0.000 2.562 90 S HA 0.080 4.550 4.470 0.000 0.000 0.221 90 S C 1.039 175.675 174.600 0.060 0.000 0.975 90 S CA 0.185 58.371 58.200 -0.024 0.000 0.918 90 S CB -0.192 62.852 63.200 -0.260 0.000 0.772 90 S HN 0.067 nan 8.310 nan 0.000 0.531 91 L N 3.207 124.520 121.223 0.151 0.000 2.533 91 L HA 0.103 4.444 4.340 0.000 0.000 0.239 91 L C 1.623 178.534 176.870 0.067 0.000 1.376 91 L CA -0.167 54.748 54.840 0.126 0.000 1.240 91 L CB -0.911 41.318 42.059 0.282 0.000 1.487 91 L HN 0.289 nan 8.230 nan 0.000 0.419 92 T N -3.577 110.993 114.554 0.027 0.000 3.139 92 T HA -0.175 4.175 4.350 0.000 0.000 0.267 92 T C 1.666 176.322 174.700 -0.073 0.000 1.164 92 T CA 0.583 62.691 62.100 0.013 0.000 1.075 92 T CB -0.103 68.782 68.868 0.028 0.000 0.904 92 T HN 0.608 nan 8.240 nan 0.000 0.540 93 Q N 0.140 119.808 119.800 -0.220 0.000 2.436 93 Q HA -0.005 4.336 4.340 0.000 0.000 0.209 93 Q C -0.229 175.534 176.000 -0.395 0.000 0.965 93 Q CA 0.540 56.131 55.803 -0.352 0.000 0.910 93 Q CB -0.516 27.910 28.738 -0.520 0.000 0.980 93 Q HN 0.719 nan 8.270 nan 0.000 0.491 94 Y N 0.993 121.283 120.300 -0.017 0.000 2.387 94 Y HA 0.195 4.745 4.550 0.000 0.000 0.336 94 Y C 1.496 177.362 175.900 -0.055 0.000 1.067 94 Y CA -0.399 57.672 58.100 -0.050 0.000 1.114 94 Y CB 1.928 40.344 38.460 -0.073 0.000 1.208 94 Y HN 0.064 nan 8.280 nan 0.000 0.458 95 S N 1.077 116.839 115.700 0.103 0.000 2.458 95 S HA 0.091 4.561 4.470 0.000 0.000 0.223 95 S C 0.264 174.864 174.600 0.000 0.000 1.019 95 S CA 0.243 58.468 58.200 0.042 0.000 0.937 95 S CB 0.276 63.492 63.200 0.027 0.000 0.788 95 S HN 0.658 nan 8.310 nan 0.000 0.511 96 K N -0.530 119.849 120.400 -0.035 0.000 2.557 96 K HA 0.564 4.884 4.320 0.000 0.000 0.257 96 K C -2.070 174.423 176.600 -0.178 0.000 0.933 96 K CA -0.714 55.501 56.287 -0.120 0.000 0.820 96 K CB 1.789 34.287 32.500 -0.003 0.000 1.330 96 K HN 0.287 nan 8.250 nan 0.000 0.432 97 C N 1.780 120.770 119.300 -0.516 0.000 3.080 97 C HA 0.628 5.088 4.460 0.000 0.000 0.307 97 C C -0.826 173.814 174.990 -0.584 0.000 1.311 97 C CA -0.825 57.877 59.018 -0.527 0.000 1.533 97 C CB 1.697 29.017 27.740 -0.701 0.000 1.970 97 C HN 0.531 nan 8.230 nan 0.000 0.467 98 V N 1.899 121.501 119.914 -0.520 0.000 2.350 98 V HA 0.329 4.449 4.120 0.000 0.000 0.285 98 V C -0.533 175.416 176.094 -0.241 0.000 1.014 98 V CA -0.160 61.850 62.300 -0.484 0.000 0.831 98 V CB 0.877 32.252 31.823 -0.747 0.000 1.000 98 V HN 0.724 nan 8.190 nan 0.000 0.433 99 F N 6.394 126.074 119.950 -0.449 0.000 2.412 99 F HA 0.674 5.201 4.527 0.000 0.000 0.348 99 F C 0.116 175.672 175.800 -0.407 0.000 1.102 99 F CA -0.119 57.557 58.000 -0.540 0.000 1.196 99 F CB 0.883 39.136 39.000 -1.246 0.000 1.144 99 F HN 0.350 nan 8.300 nan 0.000 0.541 100 M N 5.314 124.468 119.600 -0.744 0.000 2.267 100 M HA 0.215 4.695 4.480 0.000 0.000 0.289 100 M C -1.201 174.886 176.300 -0.354 0.000 1.043 100 M CA -0.949 54.161 55.300 -0.317 0.000 0.928 100 M CB 1.791 34.306 32.600 -0.141 0.000 1.613 100 M HN 0.439 nan 8.290 nan 0.000 0.450 101 D N 1.640 122.047 120.400 0.011 0.000 2.400 101 D HA 0.145 4.785 4.640 0.000 0.000 0.238 101 D C 0.892 177.295 176.300 0.173 0.000 1.157 101 D CA 0.247 54.361 54.000 0.190 0.000 0.889 101 D CB 1.217 42.188 40.800 0.286 0.000 1.199 101 D HN 0.772 nan 8.370 nan 0.000 0.436 102 A N 1.729 124.719 122.820 0.283 0.000 2.216 102 A HA -0.145 4.175 4.320 0.000 0.000 0.214 102 A C 0.862 178.753 177.584 0.510 0.000 1.160 102 A CA 0.927 53.175 52.037 0.353 0.000 0.725 102 A CB -0.231 18.999 19.000 0.383 0.000 0.784 102 A HN 0.523 nan 8.150 nan 0.000 0.472 103 D N -0.428 120.301 120.400 0.549 0.000 2.427 103 D HA 0.087 4.728 4.640 0.000 0.000 0.224 103 D C 0.520 177.146 176.300 0.544 0.000 1.157 103 D CA 0.480 54.827 54.000 0.577 0.000 0.828 103 D CB -0.833 40.276 40.800 0.516 0.000 0.974 103 D HN 0.308 nan 8.370 nan 0.000 0.498 104 T N -2.054 112.733 114.554 0.387 0.000 2.952 104 T HA 0.653 5.004 4.350 0.000 0.000 0.286 104 T C -0.510 174.372 174.700 0.304 0.000 1.024 104 T CA -1.082 61.160 62.100 0.238 0.000 1.029 104 T CB 2.064 70.941 68.868 0.015 0.000 1.094 104 T HN 0.070 nan 8.240 nan 0.000 0.515 105 L N 1.314 122.654 121.223 0.194 0.000 2.470 105 L HA 0.655 4.996 4.340 0.000 0.000 0.268 105 L C -1.255 175.648 176.870 0.055 0.000 0.964 105 L CA -0.750 54.221 54.840 0.218 0.000 0.839 105 L CB 2.091 44.426 42.059 0.459 0.000 1.276 105 L HN 0.666 nan 8.230 nan 0.000 0.403 106 V N 6.584 126.514 119.914 0.027 0.000 2.461 106 V HA 0.264 4.384 4.120 0.000 0.000 0.275 106 V C 0.927 176.999 176.094 -0.038 0.000 1.047 106 V CA -0.144 62.127 62.300 -0.048 0.000 0.955 106 V CB 1.299 33.068 31.823 -0.089 0.000 0.988 106 V HN 0.812 nan 8.190 nan 0.000 0.471 107 L N 3.865 124.978 121.223 -0.183 0.000 2.664 107 L HA 0.622 4.962 4.340 0.000 0.000 0.233 107 L C 0.676 177.112 176.870 -0.722 0.000 1.113 107 L CA 0.402 55.103 54.840 -0.232 0.000 0.896 107 L CB 0.318 42.349 42.059 -0.048 0.000 1.163 107 L HN 0.750 nan 8.230 nan 0.000 0.497 108 A N -0.390 121.955 122.820 -0.791 0.000 2.601 108 A HA 0.320 4.640 4.320 0.000 0.000 0.291 108 A C -1.051 176.328 177.584 -0.341 0.000 1.075 108 A CA -0.613 51.032 52.037 -0.653 0.000 0.671 108 A CB 0.891 19.715 19.000 -0.292 0.000 1.277 108 A HN 0.008 nan 8.150 nan 0.000 0.417 109 N N 0.779 119.414 118.700 -0.109 0.000 2.454 109 N HA 0.125 4.865 4.740 0.000 0.000 0.260 109 N C 0.312 175.864 175.510 0.070 0.000 1.218 109 N CA 0.672 53.743 53.050 0.035 0.000 0.904 109 N CB 0.280 38.821 38.487 0.089 0.000 1.065 109 N HN 0.794 nan 8.380 nan 0.000 0.462 110 I N -0.225 120.441 120.570 0.160 0.000 3.707 110 I HA 0.273 4.443 4.170 0.000 0.000 0.330 110 I C -0.108 176.242 176.117 0.388 0.000 1.572 110 I CA -0.558 60.916 61.300 0.291 0.000 1.104 110 I CB 0.366 38.552 38.000 0.311 0.000 1.240 110 I HN 0.121 nan 8.210 nan 0.000 0.475 111 D N 2.760 123.387 120.400 0.377 0.000 2.309 111 D HA -0.176 4.465 4.640 0.000 0.000 0.212 111 D C 1.634 178.138 176.300 0.341 0.000 0.968 111 D CA 1.462 55.734 54.000 0.453 0.000 0.882 111 D CB 0.024 41.010 40.800 0.309 0.000 0.918 111 D HN 0.653 nan 8.370 nan 0.000 0.503 112 D N 0.232 120.762 120.400 0.218 0.000 2.378 112 D HA -0.136 4.504 4.640 0.000 0.000 0.222 112 D C 1.991 178.303 176.300 0.020 0.000 0.980 112 D CA 0.135 54.213 54.000 0.130 0.000 0.907 112 D CB -0.627 40.248 40.800 0.125 0.000 0.899 112 D HN 0.271 nan 8.370 nan 0.000 0.527 113 L N -0.873 120.314 121.223 -0.060 0.000 2.201 113 L HA -0.032 4.308 4.340 0.000 0.000 0.212 113 L C 1.707 178.355 176.870 -0.371 0.000 1.105 113 L CA 0.613 55.270 54.840 -0.305 0.000 0.775 113 L CB -0.440 41.370 42.059 -0.414 0.000 0.913 113 L HN -0.084 nan 8.230 nan 0.000 0.440 114 F N 0.135 120.007 119.950 -0.129 0.000 2.722 114 F HA -0.103 4.424 4.527 0.000 0.000 0.298 114 F C 2.092 177.834 175.800 -0.095 0.000 1.175 114 F CA 0.629 58.542 58.000 -0.146 0.000 1.462 114 F CB -0.330 38.572 39.000 -0.162 0.000 1.111 114 F HN 0.130 nan 8.300 nan 0.000 0.592 115 E N -0.398 119.822 120.200 0.033 0.000 2.442 115 E HA 0.007 4.357 4.350 0.000 0.000 0.195 115 E C 0.934 177.522 176.600 -0.021 0.000 1.030 115 E CA 0.015 56.425 56.400 0.016 0.000 0.869 115 E CB 0.272 29.979 29.700 0.012 0.000 0.857 115 E HN 0.183 nan 8.360 nan 0.000 0.505 116 R N 1.318 121.777 120.500 -0.069 0.000 2.577 116 R HA 0.288 4.629 4.340 0.000 0.000 0.269 116 R C 0.222 176.493 176.300 -0.049 0.000 1.084 116 R CA 0.125 56.181 56.100 -0.073 0.000 1.163 116 R CB 0.545 30.770 30.300 -0.125 0.000 1.100 116 R HN 0.101 nan 8.270 nan 0.000 0.547 117 E N 0.614 120.800 120.200 -0.024 0.000 2.249 117 E HA 0.165 4.515 4.350 0.000 0.000 0.263 117 E C -0.694 175.909 176.600 0.006 0.000 0.950 117 E CA -0.772 55.631 56.400 0.004 0.000 0.827 117 E CB 1.738 31.455 29.700 0.028 0.000 1.220 117 E HN 0.413 nan 8.360 nan 0.000 0.411 118 E N 1.944 122.169 120.200 0.041 0.000 2.360 118 E HA 0.077 4.427 4.350 0.000 0.000 0.269 118 E C -1.045 175.571 176.600 0.025 0.000 1.022 118 E CA -0.394 56.031 56.400 0.041 0.000 0.887 118 E CB 0.614 30.416 29.700 0.170 0.000 0.990 118 E HN 0.176 nan 8.360 nan 0.000 0.426 119 L N 4.274 125.441 121.223 -0.093 0.000 2.298 119 L HA 0.367 4.707 4.340 0.000 0.000 0.284 119 L C -1.182 175.578 176.870 -0.183 0.000 1.013 119 L CA -0.229 54.414 54.840 -0.328 0.000 0.824 119 L CB 1.212 42.685 42.059 -0.978 0.000 1.221 119 L HN 0.476 nan 8.230 nan 0.000 0.418 120 S N 4.131 119.756 115.700 -0.125 0.000 2.451 120 S HA 0.934 5.404 4.470 0.000 0.000 0.301 120 S C -0.234 174.307 174.600 -0.098 0.000 1.116 120 S CA -0.465 57.711 58.200 -0.040 0.000 1.093 120 S CB 1.718 64.899 63.200 -0.032 0.000 1.017 120 S HN 0.874 nan 8.310 nan 0.000 0.482 121 A N 1.846 124.635 122.820 -0.051 0.000 2.612 121 A HA 0.871 5.191 4.320 0.000 0.000 0.293 121 A C -0.810 176.848 177.584 0.123 0.000 1.075 121 A CA -0.708 51.273 52.037 -0.092 0.000 0.680 121 A CB 0.710 19.411 19.000 -0.499 0.000 1.279 121 A HN 0.996 nan 8.150 nan 0.000 0.411 122 A N 1.000 123.918 122.820 0.163 0.000 2.302 122 A HA 0.778 5.098 4.320 0.000 0.000 0.285 122 A C -2.650 175.093 177.584 0.265 0.000 1.105 122 A CA -1.555 50.657 52.037 0.292 0.000 0.816 122 A CB -0.329 18.873 19.000 0.336 0.000 1.067 122 A HN 0.480 nan 8.150 nan 0.000 0.489 123 P HA 0.172 nan 4.420 nan 0.000 0.271 123 P C -0.892 176.514 177.300 0.176 0.000 1.216 123 P CA 0.069 63.358 63.100 0.314 0.000 0.776 123 P CB 0.500 32.384 31.700 0.307 0.000 0.881 124 D N 3.291 123.758 120.400 0.111 0.000 2.264 124 D HA 0.278 4.918 4.640 0.000 0.000 0.250 124 D C -2.314 174.025 176.300 0.065 0.000 1.113 124 D CA -2.245 51.825 54.000 0.117 0.000 0.871 124 D CB 0.195 41.046 40.800 0.085 0.000 1.167 124 D HN 0.152 nan 8.370 nan 0.000 0.447 125 P HA 0.285 nan 4.420 nan 0.000 0.274 125 P C 0.570 177.893 177.300 0.037 0.000 1.231 125 P CA 0.026 63.099 63.100 -0.045 0.000 0.790 125 P CB 1.404 33.091 31.700 -0.022 0.000 0.951 126 G N 0.621 109.433 108.800 0.021 0.000 3.211 126 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 126 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 126 G C -0.763 174.238 174.900 0.169 0.000 1.418 126 G CA -0.248 44.916 45.100 0.106 0.000 0.958 126 G HN 0.568 nan 8.290 nan 0.000 0.567 127 W N 3.677 124.986 121.300 0.015 0.000 2.423 127 W HA 0.499 5.159 4.660 0.000 0.000 0.286 127 W C -1.976 174.571 176.519 0.047 0.000 1.001 127 W CA -1.221 56.140 57.345 0.028 0.000 1.643 127 W CB 1.365 30.846 29.460 0.036 0.000 1.593 127 W HN 0.219 nan 8.180 nan 0.000 0.403 128 P HA -0.149 nan 4.420 nan 0.000 0.229 128 P C 0.575 178.029 177.300 0.256 0.000 1.150 128 P CA 1.292 64.436 63.100 0.073 0.000 0.765 128 P CB 0.381 32.053 31.700 -0.047 0.000 0.783 129 D N -1.127 119.423 120.400 0.249 0.000 2.339 129 D HA 0.060 4.700 4.640 0.000 0.000 0.217 129 D C 0.151 176.829 176.300 0.629 0.000 1.050 129 D CA 0.203 54.472 54.000 0.448 0.000 0.856 129 D CB -0.183 40.791 40.800 0.289 0.000 0.922 129 D HN 0.150 nan 8.370 nan 0.000 0.518 130 C N 0.827 120.405 119.300 0.463 0.000 2.493 130 C HA 0.559 5.019 4.460 0.000 0.000 0.326 130 C C -0.070 174.739 174.990 -0.301 0.000 1.200 130 C CA -1.215 57.855 59.018 0.085 0.000 1.739 130 C CB 0.215 28.009 27.740 0.090 0.000 2.300 130 C HN 0.224 nan 8.230 nan 0.000 0.500 131 F N 1.357 120.823 119.950 -0.807 0.000 2.377 131 F HA 0.452 4.979 4.527 0.000 0.000 0.328 131 F C 0.223 175.802 175.800 -0.369 0.000 1.094 131 F CA -0.940 56.447 58.000 -1.023 0.000 1.093 131 F CB 0.375 38.385 39.000 -1.650 0.000 1.214 131 F HN 0.534 nan 8.300 nan 0.000 0.518 132 N N 1.174 119.916 118.700 0.069 0.000 2.488 132 N HA 0.026 4.766 4.740 0.000 0.000 0.274 132 N C 0.460 176.148 175.510 0.296 0.000 1.111 132 N CA 0.268 53.413 53.050 0.158 0.000 0.974 132 N CB 1.372 40.005 38.487 0.244 0.000 1.089 132 N HN 0.860 nan 8.380 nan 0.000 0.465 133 S N 1.659 117.513 115.700 0.256 0.000 2.701 133 S HA 0.073 4.543 4.470 0.000 0.000 0.220 133 S C 1.570 176.437 174.600 0.446 0.000 0.954 133 S CA 0.017 58.436 58.200 0.364 0.000 0.936 133 S CB -0.010 63.297 63.200 0.178 0.000 0.777 133 S HN 0.628 nan 8.310 nan 0.000 0.518 134 G N 0.776 109.768 108.800 0.320 0.000 2.448 134 G HA2 0.227 4.187 3.960 0.000 0.000 0.218 134 G HA3 0.227 4.187 3.960 0.000 0.000 0.218 134 G C 0.206 175.156 174.900 0.084 0.000 1.135 134 G CA 0.485 45.646 45.100 0.102 0.000 0.784 134 G HN 0.501 nan 8.290 nan 0.000 0.543 135 V N 0.660 120.679 119.914 0.174 0.000 2.612 135 V HA 0.619 4.739 4.120 0.000 0.000 0.301 135 V C -1.235 174.978 176.094 0.197 0.000 1.059 135 V CA -0.845 61.513 62.300 0.095 0.000 0.886 135 V CB 1.315 33.165 31.823 0.046 0.000 1.007 135 V HN 0.357 nan 8.190 nan 0.000 0.426 136 F N 3.155 123.136 119.950 0.052 0.000 2.665 136 F HA 0.875 5.402 4.527 0.000 0.000 0.308 136 F C -1.207 174.573 175.800 -0.034 0.000 1.112 136 F CA -1.283 56.687 58.000 -0.051 0.000 0.972 136 F CB 1.436 40.362 39.000 -0.123 0.000 1.295 136 F HN 0.142 nan 8.300 nan 0.000 0.440 137 V N 3.717 123.683 119.914 0.086 0.000 2.407 137 V HA 0.540 4.660 4.120 0.000 0.000 0.278 137 V C -0.683 175.493 176.094 0.136 0.000 1.037 137 V CA -0.523 61.747 62.300 -0.050 0.000 0.900 137 V CB 0.532 32.249 31.823 -0.176 0.000 0.983 137 V HN 0.910 nan 8.190 nan 0.000 0.459 138 Y N 1.992 122.248 120.300 -0.073 0.000 2.677 138 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 138 Y C -0.649 175.237 175.900 -0.024 0.000 1.154 138 Y CA -1.379 56.713 58.100 -0.014 0.000 1.070 138 Y CB 1.928 40.321 38.460 -0.112 0.000 1.294 138 Y HN 0.480 nan 8.280 nan 0.000 0.475 139 Q N 2.640 122.514 119.800 0.123 0.000 2.339 139 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 139 Q C -2.922 173.230 176.000 0.254 0.000 1.027 139 Q CA -2.370 53.469 55.803 0.059 0.000 0.759 139 Q CB 1.971 30.811 28.738 0.170 0.000 1.244 139 Q HN 0.454 nan 8.270 nan 0.000 0.464 140 P HA -0.025 nan 4.420 nan 0.000 0.264 140 P C -1.339 176.171 177.300 0.350 0.000 1.183 140 P CA 0.391 63.668 63.100 0.294 0.000 0.763 140 P CB 0.836 32.641 31.700 0.175 0.000 0.807 141 S N 2.074 118.054 115.700 0.467 0.000 2.582 141 S HA 0.166 4.636 4.470 0.000 0.000 0.287 141 S C 0.629 175.409 174.600 0.299 0.000 1.146 141 S CA -0.739 57.660 58.200 0.333 0.000 0.941 141 S CB 0.528 63.931 63.200 0.338 0.000 1.115 141 S HN 0.004 nan 8.310 nan 0.000 0.458 142 V N 4.834 124.863 119.914 0.192 0.000 2.407 142 V HA -0.101 4.020 4.120 0.000 0.000 0.248 142 V C 2.432 178.629 176.094 0.172 0.000 1.055 142 V CA 2.314 64.714 62.300 0.167 0.000 1.049 142 V CB -0.756 31.127 31.823 0.100 0.000 0.662 142 V HN 0.926 nan 8.190 nan 0.000 0.455 143 E N 0.024 120.302 120.200 0.130 0.000 2.058 143 E HA -0.204 4.146 4.350 0.000 0.000 0.194 143 E C 2.314 178.944 176.600 0.049 0.000 0.997 143 E CA 1.922 58.373 56.400 0.086 0.000 0.801 143 E CB -0.307 29.444 29.700 0.084 0.000 0.746 143 E HN 0.585 nan 8.360 nan 0.000 0.450 144 T N 0.365 114.961 114.554 0.070 0.000 2.746 144 T HA -0.196 4.154 4.350 0.000 0.000 0.267 144 T C 1.590 176.099 174.700 -0.319 0.000 1.039 144 T CA 1.267 63.304 62.100 -0.105 0.000 1.142 144 T CB -0.447 68.394 68.868 -0.044 0.000 0.866 144 T HN 0.280 nan 8.240 nan 0.000 0.444 145 Y N 2.898 123.072 120.300 -0.210 0.000 2.128 145 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 145 Y C 2.167 177.931 175.900 -0.227 0.000 1.154 145 Y CA 1.387 59.363 58.100 -0.206 0.000 1.149 145 Y CB -0.518 37.930 38.460 -0.020 0.000 0.976 145 Y HN 0.099 nan 8.280 nan 0.000 0.505 146 N N 0.332 118.952 118.700 -0.133 0.000 2.166 146 N HA -0.173 4.567 4.740 0.000 0.000 0.186 146 N C 1.747 177.122 175.510 -0.225 0.000 1.019 146 N CA 1.736 54.677 53.050 -0.181 0.000 0.856 146 N CB -0.431 38.043 38.487 -0.022 0.000 0.993 146 N HN 0.598 nan 8.380 nan 0.000 0.426 147 Q N 0.202 119.865 119.800 -0.227 0.000 2.079 147 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 147 Q C 2.140 177.921 176.000 -0.366 0.000 0.974 147 Q CA 0.746 56.443 55.803 -0.178 0.000 0.840 147 Q CB -0.054 28.665 28.738 -0.031 0.000 0.898 147 Q HN 0.328 nan 8.270 nan 0.000 0.430 148 L N -0.106 120.663 121.223 -0.757 0.000 2.056 148 L HA -0.188 4.152 4.340 0.000 0.000 0.207 148 L C 2.183 178.739 176.870 -0.523 0.000 1.078 148 L CA 0.478 54.802 54.840 -0.859 0.000 0.749 148 L CB -0.242 41.205 42.059 -1.021 0.000 0.901 148 L HN 0.247 nan 8.230 nan 0.000 0.433 149 L N -0.602 120.303 121.223 -0.530 0.000 2.093 149 L HA -0.237 4.103 4.340 0.000 0.000 0.208 149 L C 2.530 179.257 176.870 -0.239 0.000 1.085 149 L CA 1.774 56.361 54.840 -0.421 0.000 0.755 149 L CB -0.626 41.107 42.059 -0.542 0.000 0.904 149 L HN 0.278 nan 8.230 nan 0.000 0.435 150 H N -1.749 117.166 119.070 -0.259 0.000 2.353 150 H HA -0.110 4.446 4.556 0.000 0.000 0.300 150 H C 2.044 177.293 175.328 -0.132 0.000 1.090 150 H CA 2.047 57.999 56.048 -0.159 0.000 1.327 150 H CB -0.058 29.633 29.762 -0.119 0.000 1.383 150 H HN 0.130 nan 8.280 nan 0.000 0.508 151 V N 0.681 120.496 119.914 -0.165 0.000 2.358 151 V HA -0.215 3.905 4.120 0.000 0.000 0.246 151 V C 2.738 178.712 176.094 -0.200 0.000 1.047 151 V CA 1.520 63.721 62.300 -0.164 0.000 1.035 151 V CB -1.226 30.571 31.823 -0.043 0.000 0.658 151 V HN 0.692 nan 8.190 nan 0.000 0.452 152 A N -0.518 122.174 122.820 -0.214 0.000 1.908 152 A HA -0.250 4.071 4.320 0.000 0.000 0.218 152 A C 2.570 180.048 177.584 -0.176 0.000 1.181 152 A CA 2.348 54.272 52.037 -0.188 0.000 0.627 152 A CB -0.760 18.122 19.000 -0.198 0.000 0.818 152 A HN 0.493 nan 8.150 nan 0.000 0.445 153 S N -0.827 114.750 115.700 -0.205 0.000 2.345 153 S HA -0.148 4.322 4.470 0.000 0.000 0.220 153 S C 1.979 176.460 174.600 -0.197 0.000 1.031 153 S CA 1.554 59.641 58.200 -0.187 0.000 0.996 153 S CB -0.324 62.764 63.200 -0.187 0.000 0.882 153 S HN 0.556 nan 8.310 nan 0.000 0.445 154 E N 0.877 120.906 120.200 -0.285 0.000 2.072 154 E HA -0.029 4.321 4.350 0.000 0.000 0.190 154 E C 2.253 178.761 176.600 -0.154 0.000 0.982 154 E CA 1.110 57.365 56.400 -0.242 0.000 0.803 154 E CB -0.354 29.134 29.700 -0.353 0.000 0.755 154 E HN 0.692 nan 8.360 nan 0.000 0.453 155 Q N -0.589 119.125 119.800 -0.144 0.000 2.423 155 Q HA 0.252 4.592 4.340 0.000 0.000 0.231 155 Q C 0.955 176.908 176.000 -0.079 0.000 0.894 155 Q CA 0.439 56.189 55.803 -0.090 0.000 0.938 155 Q CB 1.113 29.812 28.738 -0.065 0.000 1.079 155 Q HN 0.234 nan 8.270 nan 0.000 0.552 156 G N 1.465 110.204 108.800 -0.102 0.000 2.512 156 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 156 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 156 G C -0.457 174.382 174.900 -0.101 0.000 1.246 156 G CA -0.101 44.940 45.100 -0.098 0.000 0.919 156 G HN 0.277 nan 8.290 nan 0.000 0.577 157 S N -0.653 114.983 115.700 -0.107 0.000 2.557 157 S HA 0.616 5.087 4.470 0.000 0.000 0.291 157 S C 0.815 175.339 174.600 -0.127 0.000 1.116 157 S CA 0.471 58.571 58.200 -0.167 0.000 0.992 157 S CB 0.978 64.041 63.200 -0.229 0.000 1.028 157 S HN 1.735 nan 8.310 nan 0.000 0.484 158 F N 4.638 124.522 119.950 -0.109 0.000 2.546 158 F HA 0.195 4.722 4.527 0.000 0.000 0.298 158 F C 1.329 177.059 175.800 -0.116 0.000 1.120 158 F CA 0.976 58.906 58.000 -0.117 0.000 1.456 158 F CB -0.280 38.635 39.000 -0.141 0.000 1.088 158 F HN 0.609 nan 8.300 nan 0.000 0.572 159 N N -0.188 118.304 118.700 -0.347 0.000 2.159 159 N HA 0.177 4.917 4.740 0.000 0.000 0.217 159 N C 1.466 176.881 175.510 -0.159 0.000 1.223 159 N CA 0.568 53.488 53.050 -0.217 0.000 0.896 159 N CB 0.246 38.523 38.487 -0.351 0.000 1.064 159 N HN 0.391 nan 8.380 nan 0.000 0.518 160 G N -0.754 107.952 108.800 -0.156 0.000 2.184 160 G HA2 -0.181 3.780 3.960 0.000 0.000 0.264 160 G HA3 -0.181 3.780 3.960 0.000 0.000 0.264 160 G C 0.319 175.149 174.900 -0.116 0.000 0.975 160 G CA 0.425 45.460 45.100 -0.109 0.000 0.642 160 G HN 0.857 nan 8.290 nan 0.000 0.536 161 G N -0.819 107.883 108.800 -0.162 0.000 3.211 161 G HA2 0.600 4.561 3.960 0.000 0.000 0.262 161 G HA3 0.600 4.561 3.960 0.000 0.000 0.262 161 G C 0.612 175.409 174.900 -0.172 0.000 1.352 161 G CA 0.669 45.688 45.100 -0.134 0.000 1.004 161 G HN 0.351 nan 8.290 nan 0.000 0.559 162 D N -1.076 119.250 120.400 -0.124 0.000 2.224 162 D HA -0.181 4.459 4.640 0.000 0.000 0.205 162 D C 1.771 177.960 176.300 -0.184 0.000 0.965 162 D CA 0.968 54.891 54.000 -0.129 0.000 0.852 162 D CB 0.044 40.804 40.800 -0.067 0.000 0.947 162 D HN 0.493 nan 8.370 nan 0.000 0.494 163 Q N 1.025 120.700 119.800 -0.208 0.000 2.084 163 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 163 Q C 2.330 178.025 176.000 -0.510 0.000 0.978 163 Q CA 1.976 57.601 55.803 -0.298 0.000 0.844 163 Q CB -0.349 28.251 28.738 -0.230 0.000 0.898 163 Q HN 0.377 nan 8.270 nan 0.000 0.426 164 G N 1.063 109.431 108.800 -0.721 0.000 2.421 164 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 164 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 164 G C 1.320 175.834 174.900 -0.643 0.000 1.171 164 G CA 0.889 45.176 45.100 -1.356 0.000 0.775 164 G HN 0.391 nan 8.290 nan 0.000 0.543 165 L N 0.531 121.522 121.223 -0.386 0.000 2.017 165 L HA 0.076 4.416 4.340 0.000 0.000 0.208 165 L C 2.712 179.511 176.870 -0.119 0.000 1.073 165 L CA 1.447 56.164 54.840 -0.206 0.000 0.745 165 L CB -0.491 41.449 42.059 -0.199 0.000 0.894 165 L HN 0.216 nan 8.230 nan 0.000 0.432 166 L N -0.412 120.739 121.223 -0.119 0.000 2.083 166 L HA -0.205 4.135 4.340 0.000 0.000 0.209 166 L C 2.387 179.375 176.870 0.197 0.000 1.083 166 L CA 1.312 56.209 54.840 0.094 0.000 0.752 166 L CB -0.795 41.336 42.059 0.119 0.000 0.899 166 L HN 0.419 nan 8.230 nan 0.000 0.433 167 N N -0.705 117.883 118.700 -0.188 0.000 2.188 167 N HA -0.123 4.617 4.740 0.000 0.000 0.184 167 N C 1.763 177.345 175.510 0.120 0.000 1.018 167 N CA 1.729 54.674 53.050 -0.176 0.000 0.858 167 N CB -0.029 38.276 38.487 -0.303 0.000 0.989 167 N HN 0.316 nan 8.380 nan 0.000 0.426 168 T N 0.654 115.284 114.554 0.126 0.000 2.777 168 T HA -0.092 4.258 4.350 0.000 0.000 0.266 168 T C 1.622 176.360 174.700 0.063 0.000 1.040 168 T CA 0.743 62.916 62.100 0.122 0.000 1.141 168 T CB -0.307 68.634 68.868 0.121 0.000 0.868 168 T HN 0.192 nan 8.240 nan 0.000 0.444 169 F N 0.784 120.658 119.950 -0.126 0.000 2.098 169 F HA 0.173 4.700 4.527 0.000 0.000 0.294 169 F C 0.468 176.069 175.800 -0.332 0.000 1.107 169 F CA 0.877 58.683 58.000 -0.323 0.000 1.234 169 F CB -0.020 38.630 39.000 -0.584 0.000 1.002 169 F HN 0.052 nan 8.300 nan 0.000 0.472 170 F N 2.215 122.304 119.950 0.232 0.000 2.606 170 F HA 0.155 4.682 4.527 0.000 0.000 0.347 170 F C 1.007 176.974 175.800 0.278 0.000 1.207 170 F CA -0.648 57.484 58.000 0.220 0.000 1.306 170 F CB -0.591 38.610 39.000 0.335 0.000 1.657 170 F HN 0.102 nan 8.300 nan 0.000 0.606 171 N N -0.624 118.209 118.700 0.223 0.000 2.461 171 N HA -0.131 4.609 4.740 0.000 0.000 0.188 171 N C 1.386 177.042 175.510 0.243 0.000 1.134 171 N CA 0.849 54.030 53.050 0.220 0.000 0.878 171 N CB -0.417 38.124 38.487 0.090 0.000 0.972 171 N HN 0.346 nan 8.380 nan 0.000 0.456 172 S N -1.902 113.949 115.700 0.251 0.000 2.558 172 S HA 0.002 4.472 4.470 0.000 0.000 0.217 172 S C 1.516 176.282 174.600 0.275 0.000 0.975 172 S CA -0.545 57.778 58.200 0.205 0.000 0.912 172 S CB -0.773 62.510 63.200 0.138 0.000 0.776 172 S HN 0.500 nan 8.310 nan 0.000 0.526 173 W N 2.811 124.247 121.300 0.227 0.000 2.304 173 W HA -0.261 4.399 4.660 0.000 0.000 0.315 173 W C 2.382 179.083 176.519 0.303 0.000 1.233 173 W CA 2.264 59.761 57.345 0.254 0.000 1.261 173 W CB -0.680 28.990 29.460 0.351 0.000 1.150 173 W HN 0.377 nan 8.180 nan 0.000 0.494 174 A N -0.860 122.177 122.820 0.362 0.000 1.969 174 A HA -0.161 4.159 4.320 0.000 0.000 0.218 174 A C 1.854 179.426 177.584 -0.021 0.000 1.169 174 A CA 2.480 54.593 52.037 0.127 0.000 0.635 174 A CB -1.311 17.887 19.000 0.329 0.000 0.810 174 A HN 0.436 nan 8.150 nan 0.000 0.445 175 T N -4.635 109.928 114.554 0.014 0.000 3.044 175 T HA 0.313 4.663 4.350 0.000 0.000 0.260 175 T C 0.191 174.856 174.700 -0.058 0.000 1.019 175 T CA 0.447 62.528 62.100 -0.033 0.000 0.921 175 T CB 0.142 69.016 68.868 0.010 0.000 1.053 175 T HN 0.130 nan 8.240 nan 0.000 0.533 176 T N 2.676 117.193 114.554 -0.061 0.000 2.921 176 T HA 0.505 4.855 4.350 0.000 0.000 0.297 176 T C -1.485 173.169 174.700 -0.076 0.000 1.013 176 T CA -0.466 61.605 62.100 -0.049 0.000 0.990 176 T CB 1.614 70.490 68.868 0.014 0.000 1.023 176 T HN 0.226 nan 8.240 nan 0.000 0.447 177 D N 1.586 121.937 120.400 -0.082 0.000 4.621 177 D HA -0.147 4.493 4.640 0.000 0.000 0.241 177 D C 0.511 176.737 176.300 -0.124 0.000 1.065 177 D CA 0.035 53.991 54.000 -0.074 0.000 1.247 177 D CB -0.391 40.398 40.800 -0.019 0.000 0.793 177 D HN 0.545 nan 8.370 nan 0.000 0.391 178 I N 4.002 124.472 120.570 -0.166 0.000 2.530 178 I HA -0.182 3.988 4.170 0.000 0.000 0.257 178 I C 2.293 178.358 176.117 -0.088 0.000 1.179 178 I CA 1.215 62.381 61.300 -0.223 0.000 1.440 178 I CB 0.014 37.893 38.000 -0.203 0.000 1.087 178 I HN 0.363 nan 8.210 nan 0.000 0.440 179 R N 0.406 120.880 120.500 -0.044 0.000 2.189 179 R HA -0.089 4.252 4.340 0.000 0.000 0.223 179 R C 1.819 178.136 176.300 0.029 0.000 1.092 179 R CA 0.818 56.913 56.100 -0.008 0.000 0.989 179 R CB -0.431 29.862 30.300 -0.013 0.000 0.876 179 R HN 0.435 nan 8.270 nan 0.000 0.457 180 K N -0.169 120.264 120.400 0.055 0.000 2.487 180 K HA 0.022 4.342 4.320 0.000 0.000 0.192 180 K C 0.192 176.959 176.600 0.279 0.000 1.027 180 K CA 0.207 56.572 56.287 0.129 0.000 1.054 180 K CB 0.139 32.724 32.500 0.141 0.000 0.824 180 K HN 0.276 nan 8.250 nan 0.000 0.510 181 H N 1.418 120.508 119.070 0.033 0.000 2.872 181 H HA 0.149 4.705 4.556 0.000 0.000 0.273 181 H C -0.277 175.140 175.328 0.147 0.000 1.205 181 H CA -0.413 55.722 56.048 0.146 0.000 1.342 181 H CB 0.354 30.066 29.762 -0.083 0.000 1.469 181 H HN -0.014 nan 8.280 nan 0.000 0.487 182 L N 5.919 127.289 121.223 0.244 0.000 2.416 182 L HA 0.132 4.472 4.340 0.000 0.000 0.272 182 L C -1.937 175.066 176.870 0.223 0.000 1.161 182 L CA -1.874 53.031 54.840 0.108 0.000 0.845 182 L CB 0.244 42.322 42.059 0.031 0.000 1.119 182 L HN 0.349 nan 8.230 nan 0.000 0.464 183 P HA -0.086 nan 4.420 nan 0.000 0.266 183 P C 0.451 177.988 177.300 0.396 0.000 1.195 183 P CA 0.192 63.484 63.100 0.319 0.000 0.768 183 P CB 0.375 32.293 31.700 0.364 0.000 0.838 184 F N 3.688 123.729 119.950 0.150 0.000 2.236 184 F HA -0.215 4.312 4.527 0.000 0.000 0.302 184 F C 1.730 177.589 175.800 0.097 0.000 1.073 184 F CA 0.858 58.929 58.000 0.118 0.000 1.336 184 F CB -0.075 38.966 39.000 0.068 0.000 1.040 184 F HN 0.264 nan 8.300 nan 0.000 0.507 185 I N -2.636 117.964 120.570 0.051 0.000 2.916 185 I HA -0.239 3.931 4.170 0.000 0.000 0.267 185 I C 1.121 177.096 176.117 -0.236 0.000 1.263 185 I CA 1.148 62.357 61.300 -0.152 0.000 1.471 185 I CB -1.005 36.912 38.000 -0.138 0.000 1.089 185 I HN 0.058 nan 8.210 nan 0.000 0.468 186 Y N 1.217 121.480 120.300 -0.061 0.000 2.466 186 Y HA 0.199 4.749 4.550 0.000 0.000 0.272 186 Y C 0.797 176.651 175.900 -0.076 0.000 1.169 186 Y CA 0.013 58.083 58.100 -0.051 0.000 1.285 186 Y CB 0.196 38.656 38.460 0.000 0.000 1.078 186 Y HN 0.320 nan 8.280 nan 0.000 0.523 187 N N 0.342 119.025 118.700 -0.028 0.000 2.820 187 N HA 0.019 4.759 4.740 0.000 0.000 0.209 187 N C -1.895 173.442 175.510 -0.288 0.000 1.406 187 N CA -0.182 52.830 53.050 -0.064 0.000 0.916 187 N CB -0.391 38.148 38.487 0.087 0.000 1.532 187 N HN 0.028 nan 8.380 nan 0.000 0.559 188 L N 1.588 122.518 121.223 -0.489 0.000 2.433 188 L HA 0.367 4.707 4.340 0.000 0.000 0.275 188 L C 0.479 177.061 176.870 -0.481 0.000 1.128 188 L CA 0.294 54.655 54.840 -0.799 0.000 0.875 188 L CB 0.528 42.220 42.059 -0.612 0.000 1.171 188 L HN 0.344 nan 8.230 nan 0.000 0.463 189 S N 2.414 117.898 115.700 -0.361 0.000 2.525 189 S HA 0.044 4.514 4.470 0.000 0.000 0.285 189 S C 1.528 176.034 174.600 -0.157 0.000 1.283 189 S CA 0.115 58.252 58.200 -0.105 0.000 1.072 189 S CB 0.477 63.750 63.200 0.122 0.000 0.867 189 S HN 0.889 nan 8.310 nan 0.000 0.492 190 S N 5.664 121.255 115.700 -0.182 0.000 2.399 190 S HA -0.122 4.349 4.470 0.000 0.000 0.231 190 S C 1.700 176.300 174.600 -0.000 0.000 1.022 190 S CA 1.144 59.278 58.200 -0.110 0.000 0.983 190 S CB -0.659 62.520 63.200 -0.035 0.000 0.803 190 S HN 0.800 nan 8.310 nan 0.000 0.480 191 I N 1.829 122.371 120.570 -0.047 0.000 2.202 191 I HA -0.142 4.028 4.170 0.000 0.000 0.242 191 I C 2.714 178.578 176.117 -0.422 0.000 1.091 191 I CA 1.314 62.451 61.300 -0.271 0.000 1.368 191 I CB -0.657 37.281 38.000 -0.103 0.000 1.058 191 I HN 0.293 nan 8.210 nan 0.000 0.410 192 S N 0.886 116.529 115.700 -0.093 0.000 2.400 192 S HA -0.128 4.342 4.470 0.000 0.000 0.232 192 S C 1.975 176.591 174.600 0.026 0.000 1.025 192 S CA 1.240 59.488 58.200 0.080 0.000 0.993 192 S CB -0.356 62.992 63.200 0.246 0.000 0.808 192 S HN 0.332 nan 8.310 nan 0.000 0.478 193 I N 0.694 121.177 120.570 -0.145 0.000 2.179 193 I HA -0.217 3.953 4.170 0.000 0.000 0.242 193 I C 2.398 178.331 176.117 -0.306 0.000 1.088 193 I CA 1.551 62.602 61.300 -0.415 0.000 1.357 193 I CB -0.460 37.205 38.000 -0.559 0.000 1.051 193 I HN 0.475 nan 8.210 nan 0.000 0.409 194 Y N -0.389 119.837 120.300 -0.123 0.000 2.519 194 Y HA 0.165 4.715 4.550 0.000 0.000 0.287 194 Y C 2.207 178.106 175.900 -0.002 0.000 1.128 194 Y CA 0.266 58.336 58.100 -0.049 0.000 1.282 194 Y CB -0.838 37.620 38.460 -0.003 0.000 1.027 194 Y HN -0.064 nan 8.280 nan 0.000 0.551 195 S N -0.590 114.914 115.700 -0.327 0.000 2.324 195 S HA 0.014 4.484 4.470 0.000 0.000 0.210 195 S C -0.118 174.359 174.600 -0.204 0.000 1.027 195 S CA 0.326 58.370 58.200 -0.258 0.000 0.945 195 S CB -0.552 62.441 63.200 -0.346 0.000 0.908 195 S HN 0.376 nan 8.310 nan 0.000 0.496 196 Y N 2.737 123.018 120.300 -0.031 0.000 2.570 196 Y HA 0.248 4.798 4.550 0.000 0.000 0.336 196 Y C 0.963 176.933 175.900 0.116 0.000 1.284 196 Y CA -0.705 57.425 58.100 0.052 0.000 1.761 196 Y CB -0.304 38.198 38.460 0.070 0.000 1.724 196 Y HN 0.116 nan 8.280 nan 0.000 0.455 197 L N 4.170 125.487 121.223 0.156 0.000 2.012 197 L HA -0.089 4.252 4.340 0.000 0.000 0.210 197 L C -0.674 176.316 176.870 0.199 0.000 1.073 197 L CA 1.817 56.773 54.840 0.193 0.000 0.748 197 L CB -1.261 40.873 42.059 0.126 0.000 0.891 197 L HN 0.308 nan 8.230 nan 0.000 0.431 198 P HA -0.172 nan 4.420 nan 0.000 0.213 198 P C 1.593 178.939 177.300 0.075 0.000 1.170 198 P CA 2.131 65.285 63.100 0.090 0.000 0.898 198 P CB -0.185 31.567 31.700 0.088 0.000 0.787 199 A N -1.205 121.722 122.820 0.178 0.000 1.908 199 A HA -0.228 4.093 4.320 0.000 0.000 0.218 199 A C 2.167 179.882 177.584 0.218 0.000 1.181 199 A CA 1.635 53.809 52.037 0.230 0.000 0.627 199 A CB -1.874 17.334 19.000 0.346 0.000 0.818 199 A HN 0.165 nan 8.150 nan 0.000 0.445 200 F N 0.787 120.818 119.950 0.135 0.000 2.102 200 F HA -0.118 4.409 4.527 0.000 0.000 0.298 200 F C 2.083 177.889 175.800 0.010 0.000 1.105 200 F CA 2.073 60.132 58.000 0.099 0.000 1.239 200 F CB -0.292 38.751 39.000 0.071 0.000 0.991 200 F HN 0.127 nan 8.300 nan 0.000 0.474 201 K N 0.039 120.363 120.400 -0.128 0.000 2.152 201 K HA -0.159 4.161 4.320 0.000 0.000 0.206 201 K C 2.188 178.590 176.600 -0.330 0.000 1.048 201 K CA 1.221 57.369 56.287 -0.231 0.000 0.933 201 K CB -0.444 32.023 32.500 -0.055 0.000 0.721 201 K HN 0.396 nan 8.250 nan 0.000 0.447 202 A N -0.103 122.466 122.820 -0.417 0.000 1.935 202 A HA 0.030 4.350 4.320 0.000 0.000 0.214 202 A C 1.492 178.594 177.584 -0.804 0.000 1.178 202 A CA 0.847 52.459 52.037 -0.708 0.000 0.640 202 A CB -0.079 18.276 19.000 -1.076 0.000 0.825 202 A HN 0.256 nan 8.150 nan 0.000 0.447 203 F N -1.683 118.210 119.950 -0.095 0.000 2.784 203 F HA 0.256 4.784 4.527 0.000 0.000 0.323 203 F C 2.277 177.995 175.800 -0.136 0.000 1.085 203 F CA 0.077 58.036 58.000 -0.069 0.000 1.196 203 F CB -0.081 38.931 39.000 0.021 0.000 1.053 203 F HN 0.215 nan 8.300 nan 0.000 0.578 204 G N 0.739 109.401 108.800 -0.230 0.000 2.462 204 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 204 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 204 G C 1.811 176.590 174.900 -0.201 0.000 1.121 204 G CA 0.969 45.816 45.100 -0.422 0.000 0.758 204 G HN 0.397 nan 8.290 nan 0.000 0.559 205 A N 0.759 123.457 122.820 -0.203 0.000 2.121 205 A HA -0.002 4.318 4.320 0.000 0.000 0.218 205 A C 1.938 179.532 177.584 0.015 0.000 1.154 205 A CA 1.273 53.281 52.037 -0.048 0.000 0.679 205 A CB -0.362 18.601 19.000 -0.062 0.000 0.795 205 A HN 0.542 nan 8.150 nan 0.000 0.458 206 N N 0.063 118.768 118.700 0.009 0.000 2.336 206 N HA 0.287 5.027 4.740 0.000 0.000 0.189 206 N C 0.394 175.874 175.510 -0.049 0.000 1.113 206 N CA 0.035 53.083 53.050 -0.003 0.000 0.858 206 N CB 0.110 38.610 38.487 0.022 0.000 0.970 206 N HN 0.441 nan 8.380 nan 0.000 0.471 207 A N 1.423 124.231 122.820 -0.019 0.000 2.567 207 A HA -0.032 4.288 4.320 0.000 0.000 0.240 207 A C 0.957 178.444 177.584 -0.162 0.000 1.053 207 A CA 0.455 52.434 52.037 -0.098 0.000 0.755 207 A CB 0.333 19.297 19.000 -0.060 0.000 0.978 207 A HN 0.280 nan 8.150 nan 0.000 0.507 208 K N 1.241 121.472 120.400 -0.281 0.000 2.365 208 K HA 0.285 4.605 4.320 0.000 0.000 0.195 208 K C -0.600 175.845 176.600 -0.258 0.000 1.079 208 K CA 0.468 56.566 56.287 -0.314 0.000 0.979 208 K CB 0.729 32.916 32.500 -0.521 0.000 0.929 208 K HN 0.479 nan 8.250 nan 0.000 0.523 209 V N 1.873 121.632 119.914 -0.258 0.000 2.733 209 V HA 0.274 4.395 4.120 0.000 0.000 0.306 209 V C -0.844 175.069 176.094 -0.303 0.000 1.084 209 V CA -0.979 61.196 62.300 -0.208 0.000 0.905 209 V CB 2.269 34.021 31.823 -0.118 0.000 1.010 209 V HN -0.211 nan 8.190 nan 0.000 0.424 210 V N 3.409 123.112 119.914 -0.351 0.000 2.513 210 V HA 0.447 4.568 4.120 0.000 0.000 0.299 210 V C -0.365 175.470 176.094 -0.431 0.000 1.035 210 V CA -0.562 61.398 62.300 -0.566 0.000 0.889 210 V CB 1.646 32.922 31.823 -0.913 0.000 0.988 210 V HN 0.946 nan 8.190 nan 0.000 0.440 211 H N 4.504 123.274 119.070 -0.499 0.000 2.638 211 H HA 0.428 4.985 4.556 0.000 0.000 0.303 211 H C -1.050 174.095 175.328 -0.305 0.000 1.034 211 H CA -0.907 54.979 56.048 -0.269 0.000 1.225 211 H CB 0.611 30.306 29.762 -0.112 0.000 1.394 211 H HN 0.575 nan 8.280 nan 0.000 0.477 212 F N 6.691 126.721 119.950 0.133 0.000 2.494 212 F HA 0.103 4.630 4.527 0.000 0.000 0.351 212 F C 0.013 175.753 175.800 -0.099 0.000 1.205 212 F CA -0.155 57.827 58.000 -0.031 0.000 1.125 212 F CB -0.011 38.911 39.000 -0.130 0.000 1.268 212 F HN 0.299 nan 8.300 nan 0.000 0.593 213 L N 2.032 123.233 121.223 -0.036 0.000 2.440 213 L HA 0.879 5.220 4.340 0.000 0.000 0.262 213 L C 0.781 177.663 176.870 0.021 0.000 1.072 213 L CA -0.747 54.041 54.840 -0.085 0.000 0.798 213 L CB 1.223 43.170 42.059 -0.187 0.000 1.307 213 L HN 0.727 nan 8.230 nan 0.000 0.475 214 G N 0.176 108.987 108.800 0.019 0.000 2.710 214 G HA2 -0.191 3.769 3.960 0.000 0.000 0.668 214 G HA3 -0.191 3.769 3.960 0.000 0.000 0.668 214 G C -0.166 174.740 174.900 0.010 0.000 1.320 214 G CA -0.200 44.925 45.100 0.041 0.000 0.860 214 G HN 0.533 nan 8.290 nan 0.000 0.538 215 Q N -0.312 119.488 119.800 -0.001 0.000 2.020 215 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 215 Q C 1.976 177.916 176.000 -0.101 0.000 0.982 215 Q CA 2.078 57.864 55.803 -0.029 0.000 0.838 215 Q CB -0.304 28.418 28.738 -0.027 0.000 0.899 215 Q HN 0.765 nan 8.270 nan 0.000 0.423 216 T N 2.307 116.776 114.554 -0.140 0.000 2.752 216 T HA 0.157 4.507 4.350 0.000 0.000 0.295 216 T C 0.006 174.518 174.700 -0.313 0.000 0.923 216 T CA -0.361 61.572 62.100 -0.278 0.000 1.112 216 T CB 0.535 69.178 68.868 -0.376 0.000 0.884 216 T HN -0.074 nan 8.240 nan 0.000 0.525 217 K N 4.048 124.097 120.400 -0.585 0.000 2.109 217 K HA 0.289 4.609 4.320 0.000 0.000 0.243 217 K C -1.739 174.263 176.600 -0.996 0.000 1.006 217 K CA -2.669 53.014 56.287 -1.007 0.000 0.917 217 K CB 0.512 31.863 32.500 -1.915 0.000 1.081 217 K HN 0.090 nan 8.250 nan 0.000 0.468 218 P HA -0.155 nan 4.420 nan 0.000 0.216 218 P C 0.801 177.609 177.300 -0.820 0.000 1.153 218 P CA 1.572 63.906 63.100 -1.276 0.000 0.858 218 P CB -0.100 30.021 31.700 -2.632 0.000 0.789 219 W N -1.389 119.373 121.300 -0.896 0.000 2.721 219 W HA 0.093 4.753 4.660 0.000 0.000 0.245 219 W C 0.996 177.466 176.519 -0.082 0.000 1.276 219 W CA 0.182 57.229 57.345 -0.496 0.000 1.342 219 W CB -1.820 27.349 29.460 -0.485 0.000 1.135 219 W HN -0.130 nan 8.180 nan 0.000 0.654 220 N N -0.303 118.267 118.700 -0.216 0.000 2.336 220 N HA -0.003 4.738 4.740 0.000 0.000 0.189 220 N C -0.640 174.755 175.510 -0.191 0.000 1.113 220 N CA 0.233 53.168 53.050 -0.191 0.000 0.858 220 N CB -0.284 37.965 38.487 -0.397 0.000 0.970 220 N HN 0.194 nan 8.380 nan 0.000 0.471 221 Y N 0.414 120.721 120.300 0.013 0.000 2.374 221 Y HA 0.275 4.825 4.550 0.000 0.000 0.322 221 Y C 0.944 176.805 175.900 -0.065 0.000 1.275 221 Y CA -0.349 57.741 58.100 -0.018 0.000 1.307 221 Y CB 0.937 39.379 38.460 -0.030 0.000 1.282 221 Y HN -0.302 nan 8.280 nan 0.000 0.509 222 T N 1.902 116.462 114.554 0.010 0.000 2.795 222 T HA 0.221 4.571 4.350 0.000 0.000 0.282 222 T C -1.627 172.900 174.700 -0.289 0.000 0.980 222 T CA -0.398 61.620 62.100 -0.136 0.000 1.012 222 T CB 0.045 68.873 68.868 -0.067 0.000 0.936 222 T HN 0.398 nan 8.240 nan 0.000 0.457 223 Y N 3.068 122.949 120.300 -0.698 0.000 2.328 223 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 223 Y C -0.329 175.375 175.900 -0.326 0.000 0.960 223 Y CA -1.400 56.282 58.100 -0.696 0.000 1.134 223 Y CB 1.026 38.691 38.460 -1.326 0.000 1.166 223 Y HN 0.495 nan 8.280 nan 0.000 0.464 224 D N 4.145 124.167 120.400 -0.629 0.000 2.336 224 D HA 0.029 4.669 4.640 0.000 0.000 0.249 224 D C 1.076 176.943 176.300 -0.723 0.000 1.213 224 D CA 0.356 54.061 54.000 -0.492 0.000 0.870 224 D CB 1.398 42.001 40.800 -0.328 0.000 1.076 224 D HN 0.841 nan 8.370 nan 0.000 0.483 225 T N 1.283 115.592 114.554 -0.409 0.000 2.962 225 T HA -0.143 4.208 4.350 0.000 0.000 0.270 225 T C 1.616 176.220 174.700 -0.160 0.000 1.088 225 T CA 0.844 62.803 62.100 -0.234 0.000 1.127 225 T CB 0.222 69.093 68.868 0.004 0.000 0.883 225 T HN 0.386 nan 8.240 nan 0.000 0.493 226 K N 1.415 121.720 120.400 -0.160 0.000 2.021 226 K HA -0.073 4.247 4.320 0.000 0.000 0.205 226 K C 2.473 179.007 176.600 -0.110 0.000 1.047 226 K CA 1.646 57.872 56.287 -0.102 0.000 0.943 226 K CB -0.386 32.064 32.500 -0.082 0.000 0.725 226 K HN 0.501 nan 8.250 nan 0.000 0.439 227 T N -1.231 113.230 114.554 -0.155 0.000 3.088 227 T HA 0.103 4.453 4.350 0.000 0.000 0.259 227 T C 0.132 174.746 174.700 -0.143 0.000 1.122 227 T CA 0.169 62.191 62.100 -0.130 0.000 1.095 227 T CB -0.204 68.587 68.868 -0.128 0.000 0.930 227 T HN 0.287 nan 8.240 nan 0.000 0.508 228 K N 0.533 120.782 120.400 -0.252 0.000 3.150 228 K HA -0.127 4.193 4.320 0.000 0.000 0.267 228 K C -0.371 176.176 176.600 -0.088 0.000 1.028 228 K CA 0.511 56.676 56.287 -0.203 0.000 0.753 228 K CB -1.944 30.590 32.500 0.057 0.000 1.288 228 K HN 0.500 nan 8.250 nan 0.000 0.473 229 S N -0.196 115.315 115.700 -0.315 0.000 2.533 229 S HA 0.534 5.004 4.470 0.000 0.000 0.271 229 S C -0.297 174.240 174.600 -0.106 0.000 1.143 229 S CA -0.468 57.700 58.200 -0.053 0.000 0.891 229 S CB 1.620 64.784 63.200 -0.060 0.000 1.105 229 S HN 0.397 nan 8.310 nan 0.000 0.468 230 V N 2.393 122.333 119.914 0.042 0.000 3.051 230 V HA 0.595 4.715 4.120 0.000 0.000 0.306 230 V C 0.528 176.583 176.094 -0.064 0.000 1.083 230 V CA -0.687 61.585 62.300 -0.048 0.000 1.104 230 V CB 0.426 32.181 31.823 -0.114 0.000 1.027 230 V HN 0.978 nan 8.190 nan 0.000 0.483 231 R N 1.853 122.325 120.500 -0.046 0.000 2.459 231 R HA 0.484 4.824 4.340 0.000 0.000 0.281 231 R C 0.600 176.913 176.300 0.022 0.000 1.050 231 R CA 0.088 56.172 56.100 -0.027 0.000 1.055 231 R CB 1.270 31.547 30.300 -0.037 0.000 1.045 231 R HN 1.151 nan 8.270 nan 0.000 0.495 240 T N -1.101 113.485 114.554 0.053 0.000 3.069 240 T HA 0.153 4.503 4.350 0.000 0.000 0.252 240 T C -0.138 174.654 174.700 0.153 0.000 1.053 240 T CA 0.896 63.053 62.100 0.094 0.000 0.964 240 T CB 0.030 68.973 68.868 0.125 0.000 1.005 240 T HN 0.491 nan 8.240 nan 0.000 0.532 241 H N 0.799 119.868 119.070 -0.003 0.000 2.696 241 H HA 0.315 4.871 4.556 0.000 0.000 0.221 241 H C -2.207 173.089 175.328 -0.054 0.000 1.399 241 H CA -0.964 55.060 56.048 -0.040 0.000 1.408 241 H CB 1.321 31.039 29.762 -0.074 0.000 1.853 241 H HN 0.057 nan 8.280 nan 0.000 0.546 242 P HA -0.079 nan 4.420 nan 0.000 0.242 242 P C 0.971 178.222 177.300 -0.081 0.000 1.197 242 P CA 0.456 63.515 63.100 -0.068 0.000 0.765 242 P CB 0.520 32.172 31.700 -0.081 0.000 0.936 243 Q N -0.279 119.348 119.800 -0.288 0.000 2.096 243 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 243 Q C 1.970 177.900 176.000 -0.116 0.000 0.993 243 Q CA 1.702 57.299 55.803 -0.342 0.000 0.862 243 Q CB -0.730 27.550 28.738 -0.763 0.000 0.915 243 Q HN 0.376 nan 8.270 nan 0.000 0.416 244 F N 0.247 120.340 119.950 0.238 0.000 2.206 244 F HA -0.134 4.393 4.527 0.000 0.000 0.298 244 F C 2.148 178.205 175.800 0.428 0.000 1.090 244 F CA 0.428 58.635 58.000 0.345 0.000 1.323 244 F CB -0.123 39.075 39.000 0.329 0.000 1.028 244 F HN 0.005 nan 8.300 nan 0.000 0.492 245 L N 0.026 121.510 121.223 0.436 0.000 2.093 245 L HA -0.220 4.120 4.340 0.000 0.000 0.208 245 L C 2.017 179.063 176.870 0.294 0.000 1.085 245 L CA 0.922 55.866 54.840 0.172 0.000 0.755 245 L CB -0.578 41.405 42.059 -0.126 0.000 0.904 245 L HN 0.152 nan 8.230 nan 0.000 0.435 246 N N -0.541 118.308 118.700 0.247 0.000 2.244 246 N HA -0.120 4.621 4.740 0.000 0.000 0.183 246 N C 1.846 177.521 175.510 0.275 0.000 1.016 246 N CA 0.984 54.203 53.050 0.280 0.000 0.866 246 N CB -0.307 38.307 38.487 0.213 0.000 0.980 246 N HN 0.105 nan 8.380 nan 0.000 0.430 247 V N -0.141 119.946 119.914 0.287 0.000 2.307 247 V HA -0.193 3.928 4.120 0.000 0.000 0.245 247 V C 2.007 178.254 176.094 0.255 0.000 1.045 247 V CA 1.278 63.738 62.300 0.267 0.000 1.024 247 V CB -0.598 31.420 31.823 0.324 0.000 0.651 247 V HN 0.380 nan 8.190 nan 0.000 0.449 248 W N -0.341 121.032 121.300 0.122 0.000 2.333 248 W HA -0.246 4.414 4.660 0.000 0.000 0.316 248 W C 2.239 178.678 176.519 -0.134 0.000 1.215 248 W CA 1.839 59.172 57.345 -0.020 0.000 1.278 248 W CB -0.378 28.968 29.460 -0.190 0.000 1.154 248 W HN 0.277 nan 8.180 nan 0.000 0.486 249 W N 0.366 121.784 121.300 0.198 0.000 2.425 249 W HA -0.148 4.512 4.660 0.000 0.000 0.277 249 W C 2.252 178.587 176.519 -0.306 0.000 1.231 249 W CA 1.605 58.843 57.345 -0.178 0.000 1.248 249 W CB -0.687 28.224 29.460 -0.915 0.000 1.117 249 W HN -0.079 nan 8.180 nan 0.000 0.568 250 D N 0.166 120.601 120.400 0.060 0.000 2.144 250 D HA -0.164 4.477 4.640 0.000 0.000 0.200 250 D C 1.885 178.209 176.300 0.040 0.000 0.978 250 D CA 1.448 55.520 54.000 0.119 0.000 0.833 250 D CB -0.257 40.635 40.800 0.153 0.000 0.961 250 D HN 0.102 nan 8.370 nan 0.000 0.470 251 I N -0.420 120.125 120.570 -0.041 0.000 2.252 251 I HA -0.166 4.004 4.170 0.000 0.000 0.245 251 I C 2.008 178.020 176.117 -0.174 0.000 1.102 251 I CA 0.484 61.708 61.300 -0.126 0.000 1.385 251 I CB -0.301 37.581 38.000 -0.197 0.000 1.064 251 I HN 0.018 nan 8.210 nan 0.000 0.414 252 F N 1.803 121.488 119.950 -0.443 0.000 2.102 252 F HA -0.231 4.296 4.527 0.000 0.000 0.298 252 F C 2.552 178.257 175.800 -0.158 0.000 1.105 252 F CA 1.965 59.683 58.000 -0.469 0.000 1.239 252 F CB -0.565 37.959 39.000 -0.794 0.000 0.991 252 F HN -0.060 nan 8.300 nan 0.000 0.474 253 T N -0.888 113.686 114.554 0.033 0.000 2.777 253 T HA -0.137 4.213 4.350 0.000 0.000 0.266 253 T C 1.869 176.556 174.700 -0.021 0.000 1.040 253 T CA 1.992 64.139 62.100 0.078 0.000 1.141 253 T CB -0.549 68.506 68.868 0.311 0.000 0.868 253 T HN 0.271 nan 8.240 nan 0.000 0.444 254 T N 1.374 115.917 114.554 -0.019 0.000 2.809 254 T HA 0.013 4.364 4.350 0.000 0.000 0.260 254 T C 2.276 176.922 174.700 -0.091 0.000 1.039 254 T CA 1.208 63.285 62.100 -0.037 0.000 1.141 254 T CB -0.116 68.743 68.868 -0.016 0.000 0.869 254 T HN 0.287 nan 8.240 nan 0.000 0.437 255 S N 0.096 115.716 115.700 -0.133 0.000 2.545 255 S HA 0.163 4.633 4.470 0.000 0.000 0.232 255 S C 2.197 176.687 174.600 -0.185 0.000 1.070 255 S CA -0.030 58.083 58.200 -0.145 0.000 0.923 255 S CB 0.107 63.224 63.200 -0.138 0.000 0.806 255 S HN 0.208 nan 8.310 nan 0.000 0.506 256 V N 1.742 121.491 119.914 -0.275 0.000 2.331 256 V HA -0.038 4.082 4.120 0.000 0.000 0.242 256 V C 2.310 178.168 176.094 -0.394 0.000 1.034 256 V CA 1.137 63.238 62.300 -0.332 0.000 1.027 256 V CB -0.741 30.846 31.823 -0.394 0.000 0.667 256 V HN 0.287 nan 8.190 nan 0.000 0.457 257 V N 1.460 121.026 119.914 -0.580 0.000 2.255 257 V HA -0.150 3.970 4.120 0.000 0.000 0.247 257 V C 0.302 176.278 176.094 -0.197 0.000 1.051 257 V CA 2.653 64.702 62.300 -0.419 0.000 1.018 257 V CB -2.021 29.573 31.823 -0.381 0.000 0.641 257 V HN 0.522 nan 8.190 nan 0.000 0.445 258 P HA -0.148 nan 4.420 nan 0.000 0.220 258 P C 1.905 179.130 177.300 -0.124 0.000 1.148 258 P CA 1.206 64.237 63.100 -0.115 0.000 0.803 258 P CB 0.019 31.658 31.700 -0.100 0.000 0.782 259 L N -0.287 120.860 121.223 -0.126 0.000 2.072 259 L HA -0.043 4.297 4.340 0.000 0.000 0.205 259 L C 2.413 179.246 176.870 -0.062 0.000 1.079 259 L CA 1.561 56.334 54.840 -0.111 0.000 0.752 259 L CB -1.453 40.571 42.059 -0.058 0.000 0.906 259 L HN -0.187 nan 8.230 nan 0.000 0.436 260 L N -0.661 120.576 121.223 0.024 0.000 2.362 260 L HA -0.136 4.204 4.340 0.000 0.000 0.219 260 L C 2.320 179.270 176.870 0.133 0.000 1.134 260 L CA 0.407 55.355 54.840 0.179 0.000 0.807 260 L CB -0.515 41.592 42.059 0.079 0.000 0.927 260 L HN 0.365 nan 8.230 nan 0.000 0.447 261 Q N -0.403 119.387 119.800 -0.017 0.000 2.331 261 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 261 Q C 2.093 178.027 176.000 -0.111 0.000 0.944 261 Q CA 0.686 56.468 55.803 -0.034 0.000 0.892 261 Q CB -0.090 28.619 28.738 -0.048 0.000 0.983 261 Q HN 0.533 nan 8.270 nan 0.000 0.482 262 Q N -0.291 119.338 119.800 -0.285 0.000 2.234 262 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 262 Q C 1.497 177.219 176.000 -0.464 0.000 0.980 262 Q CA 0.974 56.507 55.803 -0.449 0.000 0.869 262 Q CB -0.184 28.132 28.738 -0.705 0.000 0.912 262 Q HN 0.466 nan 8.270 nan 0.000 0.436 263 F N -0.601 119.339 119.950 -0.017 0.000 2.789 263 F HA 0.149 4.676 4.527 0.000 0.000 0.300 263 F C 2.152 177.947 175.800 -0.007 0.000 1.132 263 F CA 0.367 58.361 58.000 -0.011 0.000 1.404 263 F CB -0.162 38.832 39.000 -0.010 0.000 1.114 263 F HN 0.060 nan 8.300 nan 0.000 0.584 264 G N 0.511 109.373 108.800 0.104 0.000 2.598 264 G HA2 0.080 4.040 3.960 0.000 0.000 0.215 264 G HA3 0.080 4.040 3.960 0.000 0.000 0.215 264 G C 0.699 175.624 174.900 0.041 0.000 1.131 264 G CA 0.318 45.459 45.100 0.069 0.000 0.785 264 G HN 0.161 nan 8.290 nan 0.000 0.539 265 L N 0.000 121.235 121.223 0.021 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.844 54.840 0.007 0.000 0.813 265 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502