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 3pyv_1_E DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.221 176.300 -0.131 0.000 1.140 6 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 6 M CB 0.000 32.626 32.600 0.043 0.000 1.302 7 Y N 0.806 121.141 120.300 0.058 0.000 2.972 7 Y HA 0.172 4.722 4.550 0.000 0.000 0.229 7 Y C 0.160 176.084 175.900 0.041 0.000 0.980 7 Y CA -0.295 57.841 58.100 0.060 0.000 1.475 7 Y CB 0.413 38.899 38.460 0.044 0.000 1.459 7 Y HN 0.309 nan 8.280 nan 0.000 0.460 8 Q N 2.422 122.352 119.800 0.216 0.000 2.344 8 Q HA 0.253 4.593 4.340 -0.000 0.000 0.253 8 Q C -0.579 175.443 176.000 0.037 0.000 1.050 8 Q CA 0.135 55.995 55.803 0.094 0.000 0.912 8 Q CB 0.891 29.663 28.738 0.057 0.000 1.258 8 Q HN 0.284 nan 8.270 nan 0.000 0.443 9 I N 1.050 121.612 120.570 -0.013 0.000 2.433 9 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 9 I C -2.846 173.205 176.117 -0.111 0.000 1.001 9 I CA -2.824 58.438 61.300 -0.063 0.000 1.119 9 I CB 2.281 40.226 38.000 -0.091 0.000 1.289 9 I HN 0.330 nan 8.210 nan 0.000 0.438 10 P HA 0.151 nan 4.420 nan 0.000 0.263 10 P C -0.748 176.478 177.300 -0.123 0.000 1.195 10 P CA 0.139 63.184 63.100 -0.091 0.000 0.762 10 P CB 0.792 32.452 31.700 -0.067 0.000 0.799 11 V N 4.944 124.785 119.914 -0.123 0.000 2.864 11 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 11 V C -0.077 175.956 176.094 -0.103 0.000 1.073 11 V CA -0.677 61.544 62.300 -0.132 0.000 0.956 11 V CB 2.101 33.837 31.823 -0.146 0.000 1.023 11 V HN 0.266 nan 8.190 nan 0.000 0.435 12 L N 1.954 123.119 121.223 -0.097 0.000 2.370 12 L HA 0.898 5.238 4.340 -0.000 0.000 0.266 12 L C -0.201 176.626 176.870 -0.072 0.000 1.002 12 L CA 0.357 55.141 54.840 -0.094 0.000 0.818 12 L CB 2.143 44.130 42.059 -0.120 0.000 1.325 12 L HN 0.849 nan 8.230 nan 0.000 0.418 13 S N 1.167 116.829 115.700 -0.063 0.000 2.615 13 S HA 0.525 4.995 4.470 -0.000 0.000 0.268 13 S C -2.381 172.197 174.600 -0.036 0.000 1.146 13 S CA -0.646 57.533 58.200 -0.035 0.000 0.818 13 S CB 1.180 64.365 63.200 -0.026 0.000 1.111 13 S HN 0.361 nan 8.310 nan 0.000 0.465 14 P HA -0.136 nan 4.420 nan 0.000 0.217 14 P C 1.401 178.685 177.300 -0.027 0.000 1.158 14 P CA 2.113 65.203 63.100 -0.016 0.000 0.887 14 P CB -0.127 31.575 31.700 0.003 0.000 0.792 15 S N -1.832 113.855 115.700 -0.023 0.000 2.595 15 S HA 0.265 4.735 4.470 -0.000 0.000 0.235 15 S C 1.027 175.606 174.600 -0.035 0.000 0.974 15 S CA 0.465 58.651 58.200 -0.025 0.000 0.942 15 S CB -1.187 62.002 63.200 -0.018 0.000 0.766 15 S HN 0.440 nan 8.310 nan 0.000 0.536 16 G N 0.895 109.667 108.800 -0.047 0.000 2.498 16 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.651 16 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.651 16 G C -1.087 173.776 174.900 -0.062 0.000 1.284 16 G CA -1.080 43.986 45.100 -0.057 0.000 0.950 16 G HN 0.432 nan 8.290 nan 0.000 0.511 17 R N 0.337 120.797 120.500 -0.066 0.000 2.402 17 R HA 0.238 4.578 4.340 -0.000 0.000 0.331 17 R C 1.301 177.566 176.300 -0.058 0.000 1.040 17 R CA 0.616 56.675 56.100 -0.068 0.000 0.980 17 R CB 0.108 30.367 30.300 -0.068 0.000 0.967 17 R HN 0.625 nan 8.270 nan 0.000 0.440 18 R N 1.295 121.758 120.500 -0.062 0.000 2.633 18 R HA 0.104 4.444 4.340 -0.000 0.000 0.348 18 R C -0.628 175.635 176.300 -0.062 0.000 1.100 18 R CA -0.517 55.550 56.100 -0.055 0.000 1.068 18 R CB 0.085 30.356 30.300 -0.049 0.000 1.351 18 R HN 0.462 nan 8.270 nan 0.000 0.575 19 E N 2.087 122.247 120.200 -0.068 0.000 1.079 19 E HA -0.220 4.130 4.350 -0.000 0.000 0.238 19 E C -0.539 176.020 176.600 -0.068 0.000 0.891 19 E CA 0.545 56.904 56.400 -0.068 0.000 0.759 19 E CB -0.454 29.218 29.700 -0.046 0.000 0.929 19 E HN 0.476 nan 8.360 nan 0.000 0.277 20 L N 1.010 122.169 121.223 -0.107 0.000 2.379 20 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 20 L C 0.773 177.592 176.870 -0.085 0.000 1.084 20 L CA -0.659 54.120 54.840 -0.102 0.000 0.802 20 L CB 1.074 43.043 42.059 -0.150 0.000 1.175 20 L HN 0.390 nan 8.230 nan 0.000 0.448 21 A N 1.452 124.268 122.820 -0.006 0.000 2.248 21 A HA 0.932 5.252 4.320 -0.000 0.000 0.316 21 A C -0.369 177.322 177.584 0.178 0.000 1.101 21 A CA -0.006 52.090 52.037 0.099 0.000 0.875 21 A CB 1.375 20.458 19.000 0.139 0.000 1.207 21 A HN 0.848 nan 8.150 nan 0.000 0.504 22 A N -0.983 122.018 122.820 0.302 0.000 2.588 22 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 22 A C -0.847 176.892 177.584 0.258 0.000 1.136 22 A CA -0.006 52.263 52.037 0.385 0.000 0.681 22 A CB 1.090 20.400 19.000 0.515 0.000 1.282 22 A HN 0.661 nan 8.150 nan 0.000 0.421 23 D N -0.244 120.274 120.400 0.197 0.000 2.538 23 D HA 0.338 4.978 4.640 -0.000 0.000 0.231 23 D C -0.272 176.020 176.300 -0.013 0.000 1.229 23 D CA -0.056 53.981 54.000 0.062 0.000 0.828 23 D CB -0.134 40.727 40.800 0.101 0.000 1.035 23 D HN 0.282 nan 8.370 nan 0.000 0.495 24 L N 1.338 122.568 121.223 0.013 0.000 2.499 24 L HA 0.233 4.573 4.340 -0.000 0.000 0.281 24 L C -1.393 175.442 176.870 -0.058 0.000 1.234 24 L CA -0.968 53.888 54.840 0.027 0.000 0.839 24 L CB -0.573 41.541 42.059 0.092 0.000 1.104 24 L HN 0.052 nan 8.230 nan 0.000 0.500 25 P HA 0.024 nan 4.420 nan 0.000 0.272 25 P C -0.369 176.902 177.300 -0.049 0.000 1.243 25 P CA 0.292 63.375 63.100 -0.028 0.000 0.803 25 P CB 0.501 32.203 31.700 0.003 0.000 0.974 26 A N -0.413 122.388 122.820 -0.032 0.000 1.984 26 A HA 0.084 4.404 4.320 -0.000 0.000 0.203 26 A C 0.530 178.116 177.584 0.004 0.000 1.292 26 A CA 0.509 52.531 52.037 -0.024 0.000 0.782 26 A CB -0.112 18.883 19.000 -0.010 0.000 0.924 26 A HN 0.455 nan 8.150 nan 0.000 0.475 27 E N 0.880 121.087 120.200 0.011 0.000 2.174 27 E HA 0.388 4.738 4.350 -0.000 0.000 0.282 27 E C -0.782 175.835 176.600 0.028 0.000 0.992 27 E CA -0.277 56.136 56.400 0.022 0.000 0.803 27 E CB 1.312 31.026 29.700 0.023 0.000 1.090 27 E HN 0.585 nan 8.360 nan 0.000 0.396 28 I N 0.624 121.215 120.570 0.035 0.000 2.337 28 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 28 I C 0.260 176.410 176.117 0.055 0.000 1.041 28 I CA -0.808 60.519 61.300 0.045 0.000 1.199 28 I CB 0.633 38.661 38.000 0.048 0.000 1.370 28 I HN 0.041 nan 8.210 nan 0.000 0.470 29 N N 8.381 127.119 118.700 0.062 0.000 2.396 29 N HA 0.051 4.791 4.740 -0.000 0.000 0.287 29 N C -1.551 174.023 175.510 0.106 0.000 1.316 29 N CA -1.115 51.986 53.050 0.085 0.000 0.972 29 N CB 0.787 39.327 38.487 0.089 0.000 1.341 29 N HN 0.479 nan 8.380 nan 0.000 0.487 30 P HA -0.150 nan 4.420 nan 0.000 0.214 30 P C 1.125 178.527 177.300 0.171 0.000 1.163 30 P CA 1.299 64.469 63.100 0.117 0.000 0.883 30 P CB -0.003 31.751 31.700 0.089 0.000 0.788 31 H N -0.359 118.756 119.070 0.075 0.000 2.353 31 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 31 H C 1.856 177.333 175.328 0.249 0.000 1.103 31 H CA 1.626 57.737 56.048 0.106 0.000 1.293 31 H CB -1.092 28.690 29.762 0.034 0.000 1.372 31 H HN -0.025 nan 8.280 nan 0.000 0.501 32 L N -0.913 120.322 121.223 0.020 0.000 2.141 32 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 32 L C 2.012 178.893 176.870 0.018 0.000 1.094 32 L CA 0.852 55.662 54.840 -0.049 0.000 0.763 32 L CB -0.312 41.767 42.059 0.032 0.000 0.908 32 L HN 0.280 nan 8.230 nan 0.000 0.437 33 L N -0.881 120.394 121.223 0.087 0.000 2.012 33 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 33 L C 2.144 179.106 176.870 0.152 0.000 1.073 33 L CA 2.161 57.069 54.840 0.113 0.000 0.748 33 L CB -1.138 40.999 42.059 0.130 0.000 0.891 33 L HN 0.542 nan 8.230 nan 0.000 0.431 34 W N 0.905 122.196 121.300 -0.015 0.000 2.315 34 W HA -0.258 4.402 4.660 -0.000 0.000 0.323 34 W C 2.464 178.982 176.519 -0.002 0.000 1.233 34 W CA 2.275 59.624 57.345 0.008 0.000 1.267 34 W CB -0.266 29.199 29.460 0.009 0.000 1.160 34 W HN 0.203 nan 8.180 nan 0.000 0.474 35 E N -0.295 119.951 120.200 0.076 0.000 2.136 35 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 35 E C 1.978 178.506 176.600 -0.121 0.000 1.019 35 E CA 2.424 58.729 56.400 -0.159 0.000 0.819 35 E CB -0.751 28.925 29.700 -0.040 0.000 0.739 35 E HN 0.325 nan 8.360 nan 0.000 0.458 36 V N 0.758 120.649 119.914 -0.038 0.000 2.323 36 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 36 V C 2.449 178.632 176.094 0.149 0.000 1.041 36 V CA 1.206 63.552 62.300 0.076 0.000 1.025 36 V CB -0.431 31.434 31.823 0.070 0.000 0.656 36 V HN 0.085 nan 8.190 nan 0.000 0.451 37 V N 0.412 120.352 119.914 0.042 0.000 2.407 37 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 37 V C 2.643 178.662 176.094 -0.126 0.000 1.055 37 V CA 2.368 64.688 62.300 0.033 0.000 1.049 37 V CB -0.817 31.079 31.823 0.123 0.000 0.662 37 V HN 0.540 nan 8.190 nan 0.000 0.455 38 R N -1.006 119.293 120.500 -0.335 0.000 2.091 38 R HA -0.270 4.070 4.340 -0.000 0.000 0.238 38 R C 2.177 178.422 176.300 -0.091 0.000 1.136 38 R CA 2.490 58.361 56.100 -0.382 0.000 0.959 38 R CB -0.446 29.355 30.300 -0.832 0.000 0.856 38 R HN 0.663 nan 8.270 nan 0.000 0.437 39 W N 1.643 122.814 121.300 -0.216 0.000 2.418 39 W HA -0.083 4.577 4.660 0.000 0.000 0.292 39 W C 1.829 178.167 176.519 -0.302 0.000 1.213 39 W CA 1.292 58.462 57.345 -0.291 0.000 1.283 39 W CB -0.039 29.198 29.460 -0.372 0.000 1.119 39 W HN 0.137 nan 8.180 nan 0.000 0.542 40 Q N 0.279 119.878 119.800 -0.335 0.000 2.170 40 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 40 Q C 2.149 177.823 176.000 -0.542 0.000 0.976 40 Q CA 1.700 57.137 55.803 -0.609 0.000 0.858 40 Q CB -0.539 28.035 28.738 -0.273 0.000 0.907 40 Q HN 0.411 nan 8.270 nan 0.000 0.433 41 L N -0.493 120.480 121.223 -0.416 0.000 2.446 41 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 41 L C 2.153 178.850 176.870 -0.288 0.000 1.116 41 L CA 0.328 54.938 54.840 -0.384 0.000 0.844 41 L CB -0.233 41.603 42.059 -0.370 0.000 0.970 41 L HN 0.147 nan 8.230 nan 0.000 0.457 42 A N 1.223 123.903 122.820 -0.234 0.000 1.943 42 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 42 A C 2.252 179.745 177.584 -0.151 0.000 1.181 42 A CA 0.753 52.726 52.037 -0.108 0.000 0.653 42 A CB -0.119 18.974 19.000 0.156 0.000 0.833 42 A HN 0.413 nan 8.150 nan 0.000 0.451 43 K N 0.740 120.926 120.400 -0.357 0.000 2.280 43 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 43 K C 1.609 178.045 176.600 -0.273 0.000 1.047 43 K CA 1.400 57.468 56.287 -0.365 0.000 0.942 43 K CB -0.323 31.769 32.500 -0.680 0.000 0.739 43 K HN 0.541 nan 8.250 nan 0.000 0.457 44 R N 1.092 121.416 120.500 -0.293 0.000 2.320 44 R HA 0.146 4.486 4.340 -0.000 0.000 0.211 44 R C 0.010 176.209 176.300 -0.169 0.000 0.931 44 R CA -0.337 55.625 56.100 -0.230 0.000 1.071 44 R CB 0.016 30.162 30.300 -0.258 0.000 1.025 44 R HN 0.025 nan 8.270 nan 0.000 0.495 45 R N 1.368 121.779 120.500 -0.148 0.000 2.500 45 R HA 0.291 4.631 4.340 -0.000 0.000 0.275 45 R C -0.398 175.875 176.300 -0.046 0.000 1.051 45 R CA -0.611 55.407 56.100 -0.137 0.000 1.088 45 R CB 1.009 31.159 30.300 -0.251 0.000 1.063 45 R HN 0.160 nan 8.270 nan 0.000 0.511 46 R N 0.298 120.776 120.500 -0.036 0.000 2.407 46 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 46 R C 1.111 177.458 176.300 0.079 0.000 0.981 46 R CA -0.383 55.726 56.100 0.015 0.000 0.905 46 R CB 1.339 31.634 30.300 -0.009 0.000 1.099 46 R HN 0.823 nan 8.270 nan 0.000 0.459 47 G N 0.524 109.392 108.800 0.114 0.000 2.552 47 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 47 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 47 G C 0.918 175.889 174.900 0.118 0.000 1.240 47 G CA 1.631 46.828 45.100 0.161 0.000 0.796 47 G HN 0.693 nan 8.290 nan 0.000 0.568 48 T N -1.203 113.389 114.554 0.062 0.000 11.377 48 T HA -0.300 4.050 4.350 -0.000 0.000 0.415 48 T C 0.941 175.663 174.700 0.037 0.000 1.474 48 T CA 2.093 64.216 62.100 0.039 0.000 2.441 48 T CB -1.544 67.340 68.868 0.025 0.000 2.870 48 T HN 1.433 nan 8.240 nan 0.000 0.977 49 A N 1.412 124.265 122.820 0.056 0.000 2.309 49 A HA 0.682 5.002 4.320 -0.000 0.000 0.290 49 A C 0.345 177.957 177.584 0.046 0.000 1.206 49 A CA 0.711 52.777 52.037 0.048 0.000 0.850 49 A CB 0.678 19.712 19.000 0.057 0.000 1.118 49 A HN 1.039 nan 8.150 nan 0.000 0.523 50 S N 1.858 117.576 115.700 0.031 0.000 2.697 50 S HA 0.937 5.407 4.470 -0.000 0.000 0.289 50 S C -0.387 174.226 174.600 0.021 0.000 1.149 50 S CA 0.240 58.455 58.200 0.025 0.000 0.850 50 S CB 1.923 65.132 63.200 0.015 0.000 1.151 50 S HN 1.746 nan 8.310 nan 0.000 0.491 51 T N -0.607 113.957 114.554 0.017 0.000 2.840 51 T HA 0.556 4.906 4.350 -0.000 0.000 0.317 51 T C -1.783 172.919 174.700 0.003 0.000 1.401 51 T CA -1.071 61.037 62.100 0.013 0.000 1.028 51 T CB 1.254 70.135 68.868 0.022 0.000 1.317 51 T HN 0.682 nan 8.240 nan 0.000 0.495 52 K N 2.205 122.604 120.400 -0.002 0.000 2.240 52 K HA 0.503 4.823 4.320 -0.000 0.000 0.271 52 K C 0.832 177.422 176.600 -0.017 0.000 1.018 52 K CA -0.711 55.568 56.287 -0.013 0.000 0.874 52 K CB 1.519 34.006 32.500 -0.022 0.000 1.098 52 K HN 0.882 nan 8.250 nan 0.000 0.458 53 T N -0.048 114.489 114.554 -0.028 0.000 2.724 53 T HA -0.054 4.296 4.350 -0.000 0.000 0.324 53 T C 1.321 176.001 174.700 -0.033 0.000 1.071 53 T CA -0.136 61.937 62.100 -0.045 0.000 1.061 53 T CB 0.577 69.408 68.868 -0.062 0.000 0.990 53 T HN 0.795 nan 8.240 nan 0.000 0.543 54 R N 0.514 120.992 120.500 -0.037 0.000 2.397 54 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 54 R C 1.868 178.153 176.300 -0.025 0.000 1.102 54 R CA 1.264 57.352 56.100 -0.020 0.000 1.040 54 R CB -0.905 29.375 30.300 -0.033 0.000 0.844 54 R HN 0.725 nan 8.270 nan 0.000 0.478 55 G N 1.032 109.810 108.800 -0.035 0.000 2.490 55 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.211 55 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.211 55 G C 0.910 175.785 174.900 -0.041 0.000 1.159 55 G CA -0.070 45.008 45.100 -0.037 0.000 0.819 55 G HN 0.314 nan 8.290 nan 0.000 0.539 56 E N -0.181 119.994 120.200 -0.041 0.000 2.427 56 E HA 0.170 4.520 4.350 -0.000 0.000 0.196 56 E C 1.055 177.612 176.600 -0.072 0.000 1.028 56 E CA -0.327 56.043 56.400 -0.049 0.000 0.864 56 E CB 0.399 30.075 29.700 -0.039 0.000 0.813 56 E HN 0.200 nan 8.360 nan 0.000 0.514 57 V N 0.315 120.188 119.914 -0.069 0.000 3.051 57 V HA 0.150 4.270 4.120 -0.000 0.000 0.306 57 V C 1.244 177.200 176.094 -0.231 0.000 1.083 57 V CA 0.502 62.729 62.300 -0.122 0.000 1.104 57 V CB 1.420 33.234 31.823 -0.015 0.000 1.027 57 V HN 0.273 nan 8.190 nan 0.000 0.483 58 A N 4.692 127.224 122.820 -0.481 0.000 1.873 58 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 58 A C 0.792 178.129 177.584 -0.412 0.000 1.186 58 A CA 0.887 52.633 52.037 -0.486 0.000 0.616 58 A CB -0.717 17.964 19.000 -0.532 0.000 0.823 58 A HN 0.838 nan 8.150 nan 0.000 0.442 59 Y N 0.909 121.168 120.300 -0.068 0.000 2.788 59 Y HA 0.179 4.729 4.550 -0.000 0.000 0.341 59 Y C 1.423 177.270 175.900 -0.087 0.000 1.258 59 Y CA 0.363 58.413 58.100 -0.083 0.000 1.503 59 Y CB 0.148 38.536 38.460 -0.120 0.000 1.325 59 Y HN 0.216 nan 8.280 nan 0.000 0.614 60 S N 1.032 116.779 115.700 0.078 0.000 2.572 60 S HA 0.061 4.531 4.470 -0.000 0.000 0.267 60 S C 1.411 176.001 174.600 -0.017 0.000 1.361 60 S CA -0.099 58.108 58.200 0.011 0.000 1.009 60 S CB 0.342 63.542 63.200 -0.001 0.000 0.888 60 S HN 0.949 nan 8.310 nan 0.000 0.553 61 G N 1.960 110.739 108.800 -0.035 0.000 2.920 61 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 61 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 61 G C 0.621 175.477 174.900 -0.074 0.000 1.159 61 G CA -0.363 44.702 45.100 -0.058 0.000 0.784 61 G HN 0.774 nan 8.290 nan 0.000 0.535 62 R N 1.378 121.839 120.500 -0.064 0.000 2.486 62 R HA -0.004 4.336 4.340 -0.000 0.000 0.303 62 R C 0.423 176.663 176.300 -0.100 0.000 0.958 62 R CA -0.107 55.956 56.100 -0.061 0.000 1.077 62 R CB 0.230 30.506 30.300 -0.040 0.000 0.921 62 R HN 0.189 nan 8.270 nan 0.000 0.406 63 K N 4.727 125.074 120.400 -0.087 0.000 2.453 63 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 63 K C 1.200 177.710 176.600 -0.149 0.000 1.045 63 K CA -0.299 55.915 56.287 -0.121 0.000 1.059 63 K CB 0.430 32.886 32.500 -0.075 0.000 0.901 63 K HN 0.524 nan 8.250 nan 0.000 0.475 64 I N 5.420 125.808 120.570 -0.303 0.000 2.286 64 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 64 I C 0.009 175.981 176.117 -0.242 0.000 1.115 64 I CA 0.968 62.035 61.300 -0.387 0.000 1.392 64 I CB -0.210 37.452 38.000 -0.563 0.000 1.065 64 I HN 0.622 nan 8.210 nan 0.000 0.418 65 W N -1.393 119.939 121.300 0.053 0.000 3.118 65 W HA 0.324 4.984 4.660 -0.000 0.000 0.328 65 W C -1.623 174.908 176.519 0.020 0.000 1.239 65 W CA -1.830 55.538 57.345 0.038 0.000 1.176 65 W CB -0.820 28.669 29.460 0.049 0.000 1.433 65 W HN -0.333 nan 8.180 nan 0.000 0.562 66 P HA -0.315 nan 4.420 nan 0.000 0.226 66 P C 0.638 177.986 177.300 0.080 0.000 1.154 66 P CA 3.390 66.567 63.100 0.128 0.000 0.918 66 P CB 0.035 31.800 31.700 0.107 0.000 0.790 67 Q N -1.616 118.267 119.800 0.138 0.000 2.447 67 Q HA -0.236 4.104 4.340 -0.000 0.000 0.316 67 Q C -1.100 174.861 176.000 -0.065 0.000 1.448 67 Q CA 1.164 57.005 55.803 0.064 0.000 0.804 67 Q CB -2.393 26.355 28.738 0.018 0.000 1.107 67 Q HN 0.516 nan 8.270 nan 0.000 0.373 68 K N -1.132 119.192 120.400 -0.128 0.000 2.795 68 K HA 0.275 4.595 4.320 -0.000 0.000 0.303 68 K C -0.312 176.048 176.600 -0.400 0.000 1.196 68 K CA -0.323 55.689 56.287 -0.460 0.000 1.033 68 K CB -0.511 31.561 32.500 -0.715 0.000 1.375 68 K HN 0.469 nan 8.250 nan 0.000 0.420 69 H N -0.824 118.261 119.070 0.025 0.000 3.906 69 H HA -0.284 4.272 4.556 -0.000 0.000 0.179 69 H C 1.195 176.521 175.328 -0.004 0.000 0.941 69 H CA 1.651 57.705 56.048 0.009 0.000 1.232 69 H CB -1.218 28.551 29.762 0.011 0.000 1.037 69 H HN 0.876 nan 8.280 nan 0.000 0.362 70 T N -0.589 113.999 114.554 0.057 0.000 2.896 70 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 70 T C 1.988 176.661 174.700 -0.045 0.000 1.050 70 T CA 1.803 63.895 62.100 -0.014 0.000 1.140 70 T CB -0.417 68.426 68.868 -0.042 0.000 0.877 70 T HN 1.087 nan 8.240 nan 0.000 0.457 71 G N 1.840 110.634 108.800 -0.011 0.000 2.198 71 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 71 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 71 G C 0.167 175.032 174.900 -0.059 0.000 1.025 71 G CA 0.242 45.331 45.100 -0.018 0.000 0.769 71 G HN 0.589 nan 8.290 nan 0.000 0.507 72 R N -0.318 120.128 120.500 -0.090 0.000 2.782 72 R HA 0.774 5.114 4.340 -0.000 0.000 0.258 72 R C 0.647 177.021 176.300 0.123 0.000 1.055 72 R CA -0.058 55.981 56.100 -0.102 0.000 1.065 72 R CB 1.049 30.995 30.300 -0.590 0.000 1.172 72 R HN 0.619 nan 8.270 nan 0.000 0.510 73 A N 2.216 125.147 122.820 0.185 0.000 2.477 73 A HA 0.121 4.441 4.320 -0.000 0.000 0.246 73 A C 0.566 178.103 177.584 -0.077 0.000 1.078 73 A CA -0.178 51.875 52.037 0.026 0.000 0.770 73 A CB 0.092 19.044 19.000 -0.080 0.000 1.011 73 A HN 0.708 nan 8.150 nan 0.000 0.494 74 R N 2.788 123.208 120.500 -0.133 0.000 2.566 74 R HA 0.056 4.396 4.340 -0.000 0.000 0.273 74 R C -1.249 174.810 176.300 -0.401 0.000 0.981 74 R CA 0.821 56.835 56.100 -0.144 0.000 1.091 74 R CB 0.017 30.265 30.300 -0.086 0.000 0.924 74 R HN 0.778 nan 8.270 nan 0.000 0.411 75 H N 0.821 119.804 119.070 -0.145 0.000 3.046 75 H HA 0.355 4.911 4.556 -0.000 0.000 0.361 75 H C 0.041 175.211 175.328 -0.263 0.000 1.235 75 H CA -0.066 55.827 56.048 -0.258 0.000 1.146 75 H CB 1.930 31.347 29.762 -0.576 0.000 1.859 75 H HN 0.808 nan 8.280 nan 0.000 0.548 76 G N 0.443 109.223 108.800 -0.034 0.000 3.387 76 G HA2 0.126 4.086 3.960 -0.000 0.000 0.195 76 G HA3 0.126 4.086 3.960 -0.000 0.000 0.195 76 G C -0.243 174.496 174.900 -0.268 0.000 1.853 76 G CA -0.224 44.797 45.100 -0.131 0.000 0.879 76 G HN 0.668 nan 8.290 nan 0.000 0.651 77 D N -0.136 120.091 120.400 -0.289 0.000 2.268 77 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 77 D C 1.368 177.240 176.300 -0.712 0.000 1.008 77 D CA -0.662 53.097 54.000 -0.401 0.000 0.939 77 D CB 2.180 42.837 40.800 -0.237 0.000 1.170 77 D HN 0.299 nan 8.370 nan 0.000 0.468 78 I N 0.437 120.487 120.570 -0.866 0.000 2.657 78 I HA -0.097 4.073 4.170 -0.000 0.000 0.261 78 I C 2.448 178.122 176.117 -0.738 0.000 1.212 78 I CA 1.100 61.644 61.300 -1.260 0.000 1.453 78 I CB -0.565 36.858 38.000 -0.962 0.000 1.092 78 I HN 0.588 nan 8.210 nan 0.000 0.452 79 G N 1.349 109.945 108.800 -0.340 0.000 2.450 79 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.220 79 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.220 79 G C 1.024 175.881 174.900 -0.071 0.000 1.130 79 G CA 0.487 45.552 45.100 -0.058 0.000 0.760 79 G HN 0.540 nan 8.290 nan 0.000 0.557 80 A N 0.940 123.681 122.820 -0.133 0.000 2.561 80 A HA 0.387 4.707 4.320 -0.000 0.000 0.234 80 A C -0.485 177.156 177.584 0.095 0.000 1.055 80 A CA -0.350 51.686 52.037 -0.001 0.000 0.756 80 A CB 0.467 19.493 19.000 0.042 0.000 0.986 80 A HN 0.173 nan 8.150 nan 0.000 0.505 81 P HA -0.165 nan 4.420 nan 0.000 0.225 81 P C 1.315 178.657 177.300 0.070 0.000 1.148 81 P CA 1.235 64.368 63.100 0.054 0.000 0.779 81 P CB -0.251 31.454 31.700 0.009 0.000 0.780 82 I N -5.546 115.077 120.570 0.088 0.000 2.493 82 I HA -0.076 4.094 4.170 -0.000 0.000 0.254 82 I C 0.635 176.689 176.117 -0.106 0.000 1.160 82 I CA 0.691 61.987 61.300 -0.006 0.000 1.445 82 I CB -1.164 36.820 38.000 -0.026 0.000 1.086 82 I HN -0.281 nan 8.210 nan 0.000 0.433 83 F N 2.067 121.950 119.950 -0.112 0.000 2.529 83 F HA 0.209 4.736 4.527 -0.000 0.000 0.365 83 F C 0.678 176.424 175.800 -0.090 0.000 1.102 83 F CA 0.113 58.028 58.000 -0.140 0.000 1.271 83 F CB 0.449 39.315 39.000 -0.223 0.000 1.120 83 F HN -0.233 nan 8.300 nan 0.000 0.579 84 V N 3.998 123.934 119.914 0.036 0.000 2.924 84 V HA 0.392 4.512 4.120 -0.000 0.000 0.305 84 V C 1.056 177.186 176.094 0.060 0.000 1.073 84 V CA 0.938 63.259 62.300 0.036 0.000 1.098 84 V CB 0.895 32.724 31.823 0.009 0.000 1.000 84 V HN 1.020 nan 8.190 nan 0.000 0.484 85 G N 3.932 112.772 108.800 0.066 0.000 2.480 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 85 G C 0.873 175.867 174.900 0.157 0.000 1.073 85 G CA 0.693 45.858 45.100 0.108 0.000 0.643 85 G HN 1.758 nan 8.290 nan 0.000 0.525 86 G N 0.581 109.439 108.800 0.096 0.000 2.846 86 G HA2 0.509 4.469 3.960 -0.000 0.000 0.257 86 G HA3 0.509 4.469 3.960 -0.000 0.000 0.257 86 G C 0.994 175.966 174.900 0.121 0.000 1.253 86 G CA 0.484 45.651 45.100 0.111 0.000 0.918 86 G HN 1.456 nan 8.290 nan 0.000 0.597 87 G N -1.886 106.967 108.800 0.089 0.000 2.491 87 G HA2 0.394 4.354 3.960 -0.000 0.000 0.238 87 G HA3 0.394 4.354 3.960 -0.000 0.000 0.238 87 G C 0.115 175.026 174.900 0.020 0.000 1.277 87 G CA -0.243 44.883 45.100 0.043 0.000 0.851 87 G HN 0.675 nan 8.290 nan 0.000 0.573 88 V N 1.721 121.639 119.914 0.007 0.000 3.003 88 V HA 0.212 4.332 4.120 -0.000 0.000 0.305 88 V C 1.109 177.174 176.094 -0.048 0.000 1.078 88 V CA -0.296 62.002 62.300 -0.003 0.000 1.083 88 V CB 1.492 33.320 31.823 0.008 0.000 1.039 88 V HN 0.546 nan 8.190 nan 0.000 0.481 89 V N 4.290 124.169 119.914 -0.058 0.000 5.142 89 V HA 0.156 4.276 4.120 -0.000 0.000 0.146 89 V C 0.663 176.640 176.094 -0.194 0.000 1.388 89 V CA 0.059 62.248 62.300 -0.184 0.000 1.215 89 V CB -0.266 31.469 31.823 -0.147 0.000 1.360 89 V HN 0.741 nan 8.190 nan 0.000 0.377 90 F N 2.023 121.983 119.950 0.017 0.000 2.730 90 F HA 0.329 4.856 4.527 0.000 0.000 0.333 90 F C 1.292 177.102 175.800 0.016 0.000 1.215 90 F CA -0.014 57.995 58.000 0.014 0.000 1.388 90 F CB -1.362 37.646 39.000 0.013 0.000 1.418 90 F HN 0.340 nan 8.300 nan 0.000 0.576 91 G N 1.676 110.542 108.800 0.110 0.000 2.544 91 G HA2 0.272 4.232 3.960 -0.000 0.000 0.242 91 G HA3 0.272 4.232 3.960 -0.000 0.000 0.242 91 G C -2.355 172.596 174.900 0.084 0.000 1.247 91 G CA -1.138 44.013 45.100 0.085 0.000 0.840 91 G HN 0.059 nan 8.290 nan 0.000 0.578 92 P HA 0.171 nan 4.420 nan 0.000 0.271 92 P C -0.450 176.879 177.300 0.049 0.000 1.226 92 P CA -0.092 63.049 63.100 0.068 0.000 0.765 92 P CB 1.200 32.944 31.700 0.074 0.000 0.835 93 K N 4.339 124.762 120.400 0.039 0.000 2.098 93 K HA 0.446 4.766 4.320 -0.000 0.000 0.244 93 K C -1.945 174.669 176.600 0.023 0.000 1.014 93 K CA -2.209 54.093 56.287 0.024 0.000 0.917 93 K CB -0.383 32.126 32.500 0.015 0.000 1.072 93 K HN 0.387 nan 8.250 nan 0.000 0.477 94 P HA 0.226 nan 4.420 nan 0.000 0.274 94 P C -0.650 176.645 177.300 -0.008 0.000 1.237 94 P CA -0.217 62.898 63.100 0.025 0.000 0.793 94 P CB 0.768 32.480 31.700 0.019 0.000 0.977 95 R N -1.187 119.301 120.500 -0.018 0.000 2.728 95 R HA 0.456 4.796 4.340 -0.000 0.000 0.274 95 R C -1.687 174.539 176.300 -0.124 0.000 1.032 95 R CA -0.906 55.130 56.100 -0.107 0.000 0.866 95 R CB 0.006 30.179 30.300 -0.212 0.000 1.263 95 R HN 0.142 nan 8.270 nan 0.000 0.475 96 D N 0.677 120.999 120.400 -0.131 0.000 2.313 96 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 96 D C -0.476 175.765 176.300 -0.098 0.000 1.142 96 D CA -0.237 53.730 54.000 -0.055 0.000 0.847 96 D CB 0.627 41.416 40.800 -0.018 0.000 1.082 96 D HN 0.545 nan 8.370 nan 0.000 0.480 97 Y N 1.407 121.718 120.300 0.019 0.000 2.482 97 Y HA 0.043 4.593 4.550 -0.000 0.000 0.270 97 Y C 1.544 177.508 175.900 0.106 0.000 1.152 97 Y CA -0.030 58.098 58.100 0.048 0.000 1.292 97 Y CB 0.107 38.576 38.460 0.015 0.000 1.070 97 Y HN 0.335 nan 8.280 nan 0.000 0.528 98 S N 0.963 116.766 115.700 0.171 0.000 2.566 98 S HA 0.157 4.627 4.470 -0.000 0.000 0.280 98 S C -0.679 174.079 174.600 0.264 0.000 1.343 98 S CA -0.250 58.007 58.200 0.096 0.000 1.036 98 S CB 0.094 63.306 63.200 0.019 0.000 0.866 98 S HN 0.312 nan 8.310 nan 0.000 0.526 99 Y N -1.470 118.923 120.300 0.155 0.000 2.597 99 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 99 Y C -0.554 175.536 175.900 0.317 0.000 1.097 99 Y CA -1.148 57.065 58.100 0.188 0.000 1.037 99 Y CB 0.545 39.102 38.460 0.161 0.000 1.305 99 Y HN 0.592 nan 8.280 nan 0.000 0.463 100 T N 2.430 117.143 114.554 0.264 0.000 3.151 100 T HA 0.320 4.670 4.350 -0.000 0.000 0.332 100 T C -0.324 174.364 174.700 -0.021 0.000 1.245 100 T CA -0.448 61.737 62.100 0.142 0.000 1.019 100 T CB -0.063 68.859 68.868 0.089 0.000 1.109 100 T HN 0.671 nan 8.240 nan 0.000 0.621 101 L N 4.988 125.988 121.223 -0.372 0.000 2.628 101 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 101 L C -2.238 174.352 176.870 -0.466 0.000 1.209 101 L CA -1.791 52.665 54.840 -0.640 0.000 0.930 101 L CB -0.226 40.830 42.059 -1.671 0.000 1.183 101 L HN 0.298 nan 8.230 nan 0.000 0.492 102 P HA -0.013 nan 4.420 nan 0.000 0.262 102 P C 0.153 177.318 177.300 -0.226 0.000 1.182 102 P CA 0.201 63.194 63.100 -0.177 0.000 0.761 102 P CB 0.424 32.056 31.700 -0.114 0.000 0.795 103 K N 2.621 122.920 120.400 -0.168 0.000 2.059 103 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 103 K C 1.728 178.241 176.600 -0.145 0.000 1.050 103 K CA 1.851 58.044 56.287 -0.157 0.000 0.927 103 K CB -0.213 32.230 32.500 -0.095 0.000 0.714 103 K HN 0.370 nan 8.250 nan 0.000 0.447 104 K N 0.436 120.768 120.400 -0.112 0.000 2.074 104 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 104 K C 2.018 178.558 176.600 -0.100 0.000 1.048 104 K CA 1.588 57.821 56.287 -0.090 0.000 0.926 104 K CB -0.187 32.273 32.500 -0.066 0.000 0.713 104 K HN -0.042 nan 8.250 nan 0.000 0.444 105 V N 1.935 121.774 119.914 -0.124 0.000 2.343 105 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 105 V C 2.214 178.214 176.094 -0.156 0.000 1.051 105 V CA 1.757 63.979 62.300 -0.129 0.000 1.036 105 V CB -0.602 31.127 31.823 -0.156 0.000 0.654 105 V HN 0.330 nan 8.190 nan 0.000 0.451 106 R N 0.411 120.770 120.500 -0.235 0.000 2.091 106 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 106 R C 2.268 178.511 176.300 -0.095 0.000 1.136 106 R CA 1.417 57.391 56.100 -0.209 0.000 0.959 106 R CB -0.602 29.532 30.300 -0.276 0.000 0.856 106 R HN 0.361 nan 8.270 nan 0.000 0.437 107 K N 1.278 121.619 120.400 -0.099 0.000 1.985 107 K HA -0.064 4.256 4.320 -0.000 0.000 0.210 107 K C 2.095 178.658 176.600 -0.061 0.000 1.047 107 K CA 1.308 57.544 56.287 -0.084 0.000 0.932 107 K CB -0.131 32.309 32.500 -0.099 0.000 0.716 107 K HN -0.016 nan 8.250 nan 0.000 0.439 108 K N -0.357 120.010 120.400 -0.053 0.000 2.052 108 K HA -0.174 4.146 4.320 -0.000 0.000 0.215 108 K C 2.180 178.782 176.600 0.003 0.000 1.053 108 K CA 1.938 58.210 56.287 -0.025 0.000 0.934 108 K CB -0.994 31.494 32.500 -0.021 0.000 0.717 108 K HN 0.394 nan 8.250 nan 0.000 0.450 109 G N 1.703 110.504 108.800 0.002 0.000 2.446 109 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 109 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 109 G C 1.607 176.550 174.900 0.070 0.000 1.168 109 G CA 0.725 45.846 45.100 0.036 0.000 0.771 109 G HN 0.195 nan 8.290 nan 0.000 0.551 110 L N 1.469 122.734 121.223 0.070 0.000 1.989 110 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 110 L C 3.175 180.172 176.870 0.211 0.000 1.071 110 L CA 2.228 57.150 54.840 0.136 0.000 0.749 110 L CB -0.969 41.152 42.059 0.104 0.000 0.890 110 L HN 0.280 nan 8.230 nan 0.000 0.431 111 A N -0.517 122.384 122.820 0.134 0.000 1.859 111 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 111 A C 2.283 179.965 177.584 0.162 0.000 1.209 111 A CA 2.704 54.846 52.037 0.175 0.000 0.639 111 A CB -0.761 18.265 19.000 0.044 0.000 0.835 111 A HN 0.539 nan 8.150 nan 0.000 0.450 112 M N -0.718 118.939 119.600 0.096 0.000 2.149 112 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 112 M C 2.533 178.883 176.300 0.083 0.000 1.064 112 M CA 1.489 56.835 55.300 0.077 0.000 1.102 112 M CB -0.713 31.923 32.600 0.060 0.000 1.369 112 M HN 0.552 nan 8.290 nan 0.000 0.408 113 A N 0.254 123.131 122.820 0.095 0.000 1.835 113 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 113 A C 2.277 179.903 177.584 0.069 0.000 1.199 113 A CA 1.879 53.966 52.037 0.083 0.000 0.615 113 A CB -1.202 17.852 19.000 0.091 0.000 0.838 113 A HN 0.259 nan 8.150 nan 0.000 0.444 114 V N -0.024 119.938 119.914 0.081 0.000 2.324 114 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 114 V C 3.042 179.156 176.094 0.034 0.000 1.060 114 V CA 2.231 64.533 62.300 0.002 0.000 1.042 114 V CB -1.230 30.500 31.823 -0.154 0.000 0.650 114 V HN 0.675 nan 8.190 nan 0.000 0.450 115 A N 0.009 122.881 122.820 0.086 0.000 1.859 115 A HA -0.369 3.951 4.320 -0.000 0.000 0.217 115 A C 2.042 179.654 177.584 0.047 0.000 1.198 115 A CA 2.555 54.633 52.037 0.069 0.000 0.629 115 A CB -1.047 17.993 19.000 0.067 0.000 0.830 115 A HN 0.666 nan 8.150 nan 0.000 0.446 116 D N -1.302 119.127 120.400 0.048 0.000 2.133 116 D HA -0.243 4.397 4.640 -0.000 0.000 0.192 116 D C 2.085 178.406 176.300 0.034 0.000 1.001 116 D CA 1.906 55.931 54.000 0.041 0.000 0.844 116 D CB -0.075 40.753 40.800 0.046 0.000 0.944 116 D HN 0.276 nan 8.370 nan 0.000 0.447 117 R N -0.187 120.332 120.500 0.032 0.000 2.148 117 R HA 0.134 4.474 4.340 -0.000 0.000 0.227 117 R C 1.877 178.191 176.300 0.024 0.000 1.103 117 R CA 1.233 57.349 56.100 0.026 0.000 0.983 117 R CB -0.616 29.696 30.300 0.021 0.000 0.874 117 R HN 0.288 nan 8.270 nan 0.000 0.451 118 A N 0.311 123.147 122.820 0.026 0.000 1.832 118 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 118 A C 2.097 179.697 177.584 0.026 0.000 1.200 118 A CA 1.421 53.474 52.037 0.026 0.000 0.610 118 A CB -0.675 18.348 19.000 0.039 0.000 0.842 118 A HN 0.357 nan 8.150 nan 0.000 0.444 119 R N 0.048 120.566 120.500 0.029 0.000 2.153 119 R HA -0.242 4.098 4.340 -0.000 0.000 0.252 119 R C 1.939 178.254 176.300 0.026 0.000 1.158 119 R CA 2.096 58.213 56.100 0.029 0.000 0.975 119 R CB -0.349 29.968 30.300 0.028 0.000 0.871 119 R HN 0.735 nan 8.270 nan 0.000 0.450 120 E N -1.788 118.427 120.200 0.024 0.000 2.031 120 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 120 E C 1.296 177.906 176.600 0.017 0.000 0.994 120 E CA 1.278 57.691 56.400 0.021 0.000 0.800 120 E CB 0.031 29.744 29.700 0.022 0.000 0.752 120 E HN 0.689 nan 8.360 nan 0.000 0.447 121 G N -0.364 108.446 108.800 0.016 0.000 2.977 121 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.211 121 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.211 121 G C 0.934 175.840 174.900 0.009 0.000 0.994 121 G CA 0.028 45.134 45.100 0.010 0.000 0.795 121 G HN -0.054 nan 8.290 nan 0.000 0.518 122 K N 0.287 120.696 120.400 0.016 0.000 2.365 122 K HA 0.219 4.539 4.320 -0.000 0.000 0.199 122 K C 1.188 177.804 176.600 0.027 0.000 1.045 122 K CA 0.090 56.391 56.287 0.024 0.000 0.962 122 K CB -0.327 32.192 32.500 0.032 0.000 0.759 122 K HN 0.564 nan 8.250 nan 0.000 0.469 123 L N 2.175 123.408 121.223 0.017 0.000 2.513 123 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 123 L C -0.548 176.318 176.870 -0.008 0.000 1.187 123 L CA -0.171 54.674 54.840 0.009 0.000 0.895 123 L CB 0.034 42.094 42.059 0.002 0.000 1.147 123 L HN 0.047 nan 8.230 nan 0.000 0.483 124 L N 6.657 127.880 121.223 -0.000 0.000 2.446 124 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 124 L C -1.332 175.522 176.870 -0.026 0.000 0.975 124 L CA -0.433 54.395 54.840 -0.020 0.000 0.848 124 L CB 1.408 43.474 42.059 0.011 0.000 1.225 124 L HN 0.548 nan 8.230 nan 0.000 0.410 125 L N 5.604 126.766 121.223 -0.102 0.000 2.371 125 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 125 L C 0.469 177.292 176.870 -0.079 0.000 1.124 125 L CA -0.644 54.128 54.840 -0.113 0.000 0.816 125 L CB 1.178 43.074 42.059 -0.272 0.000 1.129 125 L HN 0.640 nan 8.230 nan 0.000 0.448 126 V N -0.447 119.434 119.914 -0.056 0.000 3.165 126 V HA 0.705 4.825 4.120 -0.000 0.000 0.307 126 V C -0.269 175.757 176.094 -0.114 0.000 1.281 126 V CA -0.261 61.987 62.300 -0.086 0.000 1.056 126 V CB 2.258 34.042 31.823 -0.066 0.000 1.178 126 V HN 0.797 nan 8.190 nan 0.000 0.475 127 E N -0.151 119.958 120.200 -0.151 0.000 2.628 127 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 127 E C 1.133 177.713 176.600 -0.033 0.000 1.118 127 E CA 0.665 57.019 56.400 -0.076 0.000 1.989 127 E CB -0.533 29.156 29.700 -0.019 0.000 2.738 127 E HN 1.330 nan 8.360 nan 0.000 1.053 128 A N 2.047 124.888 122.820 0.036 0.000 2.855 128 A HA 0.047 4.367 4.320 -0.000 0.000 0.246 128 A C -0.309 177.540 177.584 0.441 0.000 1.871 128 A CA 0.022 52.156 52.037 0.162 0.000 1.569 128 A CB -1.854 17.197 19.000 0.086 0.000 0.836 128 A HN 0.150 nan 8.150 nan 0.000 0.625 129 F N 0.898 121.041 119.950 0.322 0.000 2.659 129 F HA 0.192 4.719 4.527 0.000 0.000 0.356 129 F C 1.618 177.498 175.800 0.133 0.000 1.273 129 F CA -0.396 57.673 58.000 0.116 0.000 1.243 129 F CB -0.657 38.279 39.000 -0.106 0.000 1.683 129 F HN 0.529 nan 8.300 nan 0.000 0.679 130 A N 1.831 124.990 122.820 0.564 0.000 2.172 130 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 130 A C 2.059 179.810 177.584 0.278 0.000 1.154 130 A CA 0.797 53.056 52.037 0.370 0.000 0.701 130 A CB -0.784 18.427 19.000 0.352 0.000 0.789 130 A HN 0.572 nan 8.150 nan 0.000 0.465 131 G N 0.758 109.708 108.800 0.249 0.000 2.843 131 G HA2 0.311 4.271 3.960 -0.000 0.000 0.275 131 G HA3 0.311 4.271 3.960 -0.000 0.000 0.275 131 G C 1.056 175.973 174.900 0.028 0.000 0.709 131 G CA 0.331 45.501 45.100 0.116 0.000 2.089 131 G HN 0.641 nan 8.290 nan 0.000 0.571 132 V N 0.591 120.541 119.914 0.060 0.000 2.227 132 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 132 V C 1.063 177.148 176.094 -0.016 0.000 1.046 132 V CA 1.168 63.485 62.300 0.029 0.000 1.015 132 V CB -0.800 31.047 31.823 0.040 0.000 0.648 132 V HN 0.416 nan 8.190 nan 0.000 0.460 133 N N 0.715 119.409 118.700 -0.011 0.000 2.477 133 N HA 0.481 5.221 4.740 -0.000 0.000 0.284 133 N C 0.342 175.823 175.510 -0.048 0.000 1.182 133 N CA 0.259 53.290 53.050 -0.031 0.000 0.949 133 N CB 1.074 39.552 38.487 -0.016 0.000 1.204 133 N HN 0.632 nan 8.380 nan 0.000 0.526 134 G N 0.469 109.229 108.800 -0.066 0.000 2.687 134 G HA2 0.110 4.070 3.960 -0.000 0.000 0.288 134 G HA3 0.110 4.070 3.960 -0.000 0.000 0.288 134 G C 0.017 174.886 174.900 -0.052 0.000 0.713 134 G CA 0.551 45.601 45.100 -0.082 0.000 2.023 134 G HN 0.294 nan 8.290 nan 0.000 0.529 135 K N 1.601 121.982 120.400 -0.031 0.000 2.687 135 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 135 K C 1.388 178.005 176.600 0.029 0.000 0.994 135 K CA -0.461 55.825 56.287 -0.002 0.000 0.913 135 K CB 0.637 33.145 32.500 0.014 0.000 1.202 135 K HN 0.185 nan 8.250 nan 0.000 0.460 136 T N 1.508 116.075 114.554 0.021 0.000 2.653 136 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 136 T C 1.585 176.367 174.700 0.137 0.000 1.037 136 T CA 1.646 63.786 62.100 0.067 0.000 1.159 136 T CB -0.114 68.782 68.868 0.047 0.000 0.859 136 T HN 0.553 nan 8.240 nan 0.000 0.449 137 K N 0.905 121.365 120.400 0.100 0.000 2.103 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 137 K C 2.419 179.093 176.600 0.125 0.000 1.048 137 K CA 1.512 57.863 56.287 0.106 0.000 0.930 137 K CB -0.065 32.480 32.500 0.074 0.000 0.716 137 K HN 0.549 nan 8.250 nan 0.000 0.444 138 E N -0.294 119.980 120.200 0.123 0.000 2.007 138 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 138 E C 1.834 178.559 176.600 0.208 0.000 0.999 138 E CA 1.440 57.925 56.400 0.142 0.000 0.811 138 E CB -0.302 29.464 29.700 0.111 0.000 0.762 138 E HN 0.304 nan 8.360 nan 0.000 0.450 139 F N 1.489 121.480 119.950 0.068 0.000 2.250 139 F HA -0.187 4.340 4.527 0.000 0.000 0.301 139 F C 2.027 177.967 175.800 0.233 0.000 1.077 139 F CA 0.691 58.746 58.000 0.092 0.000 1.348 139 F CB -0.008 38.940 39.000 -0.087 0.000 1.040 139 F HN -0.033 nan 8.300 nan 0.000 0.509 140 L N 0.582 121.934 121.223 0.215 0.000 2.017 140 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 140 L C 2.623 179.560 176.870 0.112 0.000 1.073 140 L CA 2.066 57.016 54.840 0.184 0.000 0.745 140 L CB -1.381 40.801 42.059 0.205 0.000 0.894 140 L HN 0.173 nan 8.230 nan 0.000 0.432 141 A N -1.384 121.508 122.820 0.120 0.000 1.858 141 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 141 A C 2.200 179.843 177.584 0.097 0.000 1.190 141 A CA 1.808 53.903 52.037 0.096 0.000 0.617 141 A CB -1.618 17.444 19.000 0.103 0.000 0.827 141 A HN 0.717 nan 8.150 nan 0.000 0.443 142 W N 0.708 121.964 121.300 -0.073 0.000 2.342 142 W HA -0.172 4.488 4.660 0.000 0.000 0.297 142 W C 2.327 178.750 176.519 -0.160 0.000 1.213 142 W CA 2.289 59.588 57.345 -0.078 0.000 1.251 142 W CB -0.018 29.436 29.460 -0.011 0.000 1.136 142 W HN 0.381 nan 8.180 nan 0.000 0.526 143 A N 0.449 123.354 122.820 0.141 0.000 1.902 143 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 143 A C 1.972 179.518 177.584 -0.065 0.000 1.181 143 A CA 1.924 53.989 52.037 0.047 0.000 0.623 143 A CB -0.977 18.020 19.000 -0.003 0.000 0.818 143 A HN 0.377 nan 8.150 nan 0.000 0.443 144 K N 0.178 120.553 120.400 -0.042 0.000 1.971 144 K HA -0.178 4.142 4.320 -0.000 0.000 0.221 144 K C 0.965 177.479 176.600 -0.143 0.000 1.050 144 K CA 1.803 58.049 56.287 -0.068 0.000 0.967 144 K CB -0.298 32.181 32.500 -0.035 0.000 0.733 144 K HN 0.521 nan 8.250 nan 0.000 0.445 145 E N -0.434 119.661 120.200 -0.175 0.000 2.565 145 E HA -0.069 4.281 4.350 -0.000 0.000 0.212 145 E C 0.047 176.426 176.600 -0.369 0.000 1.341 145 E CA 0.098 56.363 56.400 -0.224 0.000 1.236 145 E CB 0.157 29.744 29.700 -0.189 0.000 1.246 145 E HN 0.400 nan 8.360 nan 0.000 0.446 146 A N -0.620 121.973 122.820 -0.379 0.000 2.591 146 A HA 0.408 4.728 4.320 -0.000 0.000 0.204 146 A C 1.269 178.697 177.584 -0.260 0.000 1.410 146 A CA 0.243 51.990 52.037 -0.484 0.000 1.065 146 A CB 0.554 18.977 19.000 -0.961 0.000 1.362 146 A HN 0.304 nan 8.150 nan 0.000 0.566 147 G N 0.013 108.709 108.800 -0.174 0.000 2.165 147 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.226 147 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.226 147 G C -0.071 174.795 174.900 -0.056 0.000 1.035 147 G CA 0.226 45.263 45.100 -0.105 0.000 0.744 147 G HN 0.673 nan 8.290 nan 0.000 0.501 148 L N 1.433 122.638 121.223 -0.031 0.000 2.603 148 L HA 0.261 4.601 4.340 -0.000 0.000 0.242 148 L C 1.292 178.088 176.870 -0.122 0.000 1.169 148 L CA -0.305 54.568 54.840 0.054 0.000 1.029 148 L CB 0.587 42.840 42.059 0.325 0.000 1.361 148 L HN 0.271 nan 8.230 nan 0.000 0.439 149 D N 0.670 120.938 120.400 -0.220 0.000 2.228 149 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 149 D C 1.550 177.491 176.300 -0.597 0.000 0.988 149 D CA 1.217 55.041 54.000 -0.292 0.000 0.864 149 D CB 0.100 40.765 40.800 -0.225 0.000 0.928 149 D HN 0.578 nan 8.370 nan 0.000 0.469 150 G N -1.080 107.030 108.800 -1.151 0.000 2.175 150 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 150 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 150 G C 1.160 175.412 174.900 -1.079 0.000 0.982 150 G CA 0.466 44.188 45.100 -2.296 0.000 0.641 150 G HN 0.380 nan 8.290 nan 0.000 0.527 151 S N 0.064 115.432 115.700 -0.552 0.000 2.527 151 S HA 0.247 4.717 4.470 -0.000 0.000 0.222 151 S C 0.651 175.162 174.600 -0.148 0.000 0.985 151 S CA 0.925 58.962 58.200 -0.273 0.000 0.921 151 S CB 0.298 63.387 63.200 -0.185 0.000 0.772 151 S HN 0.737 nan 8.310 nan 0.000 0.529 152 E N 1.480 121.609 120.200 -0.118 0.000 2.248 152 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 152 E C -0.743 175.962 176.600 0.175 0.000 0.877 152 E CA -0.568 55.847 56.400 0.024 0.000 0.759 152 E CB 1.714 31.428 29.700 0.025 0.000 1.182 152 E HN 0.200 nan 8.360 nan 0.000 0.418 153 S N 0.928 116.733 115.700 0.176 0.000 2.549 153 S HA 0.223 4.693 4.470 -0.000 0.000 0.286 153 S C 0.032 174.770 174.600 0.230 0.000 1.314 153 S CA -0.628 57.710 58.200 0.230 0.000 1.062 153 S CB 0.413 63.691 63.200 0.129 0.000 0.865 153 S HN 0.255 nan 8.310 nan 0.000 0.498 154 V N 4.235 124.307 119.914 0.262 0.000 2.531 154 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 154 V C -0.446 175.711 176.094 0.104 0.000 1.034 154 V CA -0.800 61.630 62.300 0.216 0.000 0.865 154 V CB 1.537 33.566 31.823 0.343 0.000 0.995 154 V HN 0.910 nan 8.190 nan 0.000 0.424 155 L N 6.073 127.345 121.223 0.083 0.000 2.352 155 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 155 L C -0.302 176.601 176.870 0.055 0.000 1.109 155 L CA -0.076 54.788 54.840 0.040 0.000 0.952 155 L CB 0.531 42.605 42.059 0.025 0.000 1.314 155 L HN 0.636 nan 8.230 nan 0.000 0.427 156 L N 5.072 126.317 121.223 0.036 0.000 2.530 156 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 156 L C -0.483 176.396 176.870 0.016 0.000 1.141 156 L CA 0.635 55.505 54.840 0.050 0.000 0.905 156 L CB 0.548 42.576 42.059 -0.052 0.000 1.202 156 L HN 0.323 nan 8.230 nan 0.000 0.473 157 V N 4.635 124.589 119.914 0.066 0.000 2.435 157 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 157 V C 0.213 176.359 176.094 0.086 0.000 1.030 157 V CA -0.411 61.922 62.300 0.055 0.000 0.881 157 V CB 1.568 33.434 31.823 0.071 0.000 0.983 157 V HN 0.822 nan 8.190 nan 0.000 0.445 158 T N 2.547 117.127 114.554 0.044 0.000 2.957 158 T HA 0.479 4.829 4.350 -0.000 0.000 0.336 158 T C 0.899 175.607 174.700 0.014 0.000 1.462 158 T CA 0.267 62.402 62.100 0.059 0.000 1.073 158 T CB 1.763 70.632 68.868 0.002 0.000 1.319 158 T HN 0.772 nan 8.240 nan 0.000 0.485 159 G N 1.569 110.391 108.800 0.036 0.000 2.394 159 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.215 159 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.215 159 G C 0.675 175.554 174.900 -0.034 0.000 1.165 159 G CA 0.054 45.160 45.100 0.010 0.000 0.784 159 G HN 0.779 nan 8.290 nan 0.000 0.535 160 N N 1.115 119.784 118.700 -0.053 0.000 2.396 160 N HA -0.004 4.736 4.740 -0.000 0.000 0.287 160 N C 1.086 176.498 175.510 -0.163 0.000 1.316 160 N CA -0.097 52.888 53.050 -0.109 0.000 0.972 160 N CB 0.202 38.595 38.487 -0.157 0.000 1.341 160 N HN 0.348 nan 8.380 nan 0.000 0.487 161 E N 2.179 122.307 120.200 -0.120 0.000 2.267 161 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 161 E C 1.162 177.664 176.600 -0.164 0.000 0.998 161 E CA 0.828 57.151 56.400 -0.129 0.000 0.830 161 E CB 0.173 29.819 29.700 -0.090 0.000 0.751 161 E HN 0.636 nan 8.360 nan 0.000 0.491 162 L N -0.409 120.711 121.223 -0.172 0.000 2.127 162 L HA -0.106 4.234 4.340 -0.000 0.000 0.203 162 L C 2.273 178.980 176.870 -0.272 0.000 1.080 162 L CA 0.826 55.558 54.840 -0.180 0.000 0.768 162 L CB -0.547 41.431 42.059 -0.135 0.000 0.924 162 L HN -0.041 nan 8.230 nan 0.000 0.444 163 V N -0.456 119.228 119.914 -0.385 0.000 2.287 163 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 163 V C 2.757 178.512 176.094 -0.566 0.000 1.053 163 V CA 1.773 63.704 62.300 -0.615 0.000 1.027 163 V CB -0.504 30.721 31.823 -0.997 0.000 0.646 163 V HN 0.347 nan 8.190 nan 0.000 0.447 164 R N 0.137 120.384 120.500 -0.423 0.000 2.132 164 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 164 R C 2.489 178.589 176.300 -0.333 0.000 1.125 164 R CA 1.948 57.838 56.100 -0.350 0.000 0.914 164 R CB -0.579 29.581 30.300 -0.232 0.000 0.845 164 R HN 0.364 nan 8.270 nan 0.000 0.431 165 R N -0.173 120.176 120.500 -0.251 0.000 2.178 165 R HA -0.258 4.082 4.340 -0.000 0.000 0.257 165 R C 2.069 178.226 176.300 -0.239 0.000 1.163 165 R CA 1.694 57.671 56.100 -0.205 0.000 0.981 165 R CB -0.808 29.398 30.300 -0.155 0.000 0.878 165 R HN 0.396 nan 8.270 nan 0.000 0.454 166 A N 1.070 123.700 122.820 -0.317 0.000 1.825 166 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 166 A C 2.468 179.795 177.584 -0.427 0.000 1.206 166 A CA 1.577 53.432 52.037 -0.303 0.000 0.609 166 A CB -0.878 17.949 19.000 -0.288 0.000 0.851 166 A HN 0.357 nan 8.150 nan 0.000 0.445 167 A N -0.786 121.535 122.820 -0.832 0.000 1.859 167 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 167 A C 2.025 179.318 177.584 -0.486 0.000 1.198 167 A CA 2.053 53.526 52.037 -0.940 0.000 0.629 167 A CB -0.737 17.558 19.000 -1.176 0.000 0.830 167 A HN 0.562 nan 8.150 nan 0.000 0.446 168 R N -1.169 119.104 120.500 -0.378 0.000 2.363 168 R HA -0.296 4.044 4.340 -0.000 0.000 0.189 168 R C 1.663 177.844 176.300 -0.199 0.000 1.046 168 R CA 2.237 58.191 56.100 -0.244 0.000 0.394 168 R CB -0.915 29.270 30.300 -0.191 0.000 0.716 168 R HN 0.690 nan 8.270 nan 0.000 0.256 169 N N 0.934 119.541 118.700 -0.155 0.000 2.567 169 N HA -0.084 4.656 4.740 -0.000 0.000 0.195 169 N C -0.699 174.753 175.510 -0.096 0.000 1.242 169 N CA 0.032 53.021 53.050 -0.101 0.000 0.884 169 N CB -0.006 38.442 38.487 -0.065 0.000 1.007 169 N HN -0.013 nan 8.380 nan 0.000 0.450 170 L N 1.859 122.978 121.223 -0.174 0.000 2.290 170 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 170 L C -1.220 175.539 176.870 -0.185 0.000 1.078 170 L CA -1.838 52.873 54.840 -0.214 0.000 0.815 170 L CB 1.313 43.090 42.059 -0.471 0.000 1.162 170 L HN -0.032 nan 8.230 nan 0.000 0.435 171 P HA -0.143 nan 4.420 nan 0.000 0.222 171 P C 0.696 178.070 177.300 0.124 0.000 1.147 171 P CA 1.240 64.379 63.100 0.065 0.000 0.790 171 P CB -0.061 31.728 31.700 0.148 0.000 0.780 172 W N -0.790 120.538 121.300 0.045 0.000 3.239 172 W HA 0.485 5.145 4.660 -0.000 0.000 0.368 172 W C -0.830 175.724 176.519 0.059 0.000 1.154 172 W CA -0.337 57.038 57.345 0.051 0.000 1.860 172 W CB -0.391 29.106 29.460 0.062 0.000 1.094 172 W HN -0.345 nan 8.180 nan 0.000 0.643 173 V N 1.837 121.619 119.914 -0.220 0.000 2.914 173 V HA 0.460 4.580 4.120 -0.000 0.000 0.314 173 V C -0.286 175.709 176.094 -0.166 0.000 1.084 173 V CA -0.945 61.193 62.300 -0.271 0.000 0.963 173 V CB 2.187 33.681 31.823 -0.549 0.000 1.025 173 V HN -0.165 nan 8.190 nan 0.000 0.432 174 V N 0.847 120.689 119.914 -0.121 0.000 2.320 174 V HA 0.343 4.463 4.120 -0.000 0.000 0.268 174 V C 0.252 176.276 176.094 -0.117 0.000 1.021 174 V CA -0.369 61.870 62.300 -0.100 0.000 0.813 174 V CB 0.629 32.422 31.823 -0.050 0.000 1.054 174 V HN 0.885 nan 8.190 nan 0.000 0.444 175 T N 3.889 118.339 114.554 -0.173 0.000 2.795 175 T HA 0.588 4.938 4.350 -0.000 0.000 0.314 175 T C -0.630 174.004 174.700 -0.110 0.000 1.069 175 T CA 0.442 62.434 62.100 -0.179 0.000 1.071 175 T CB 0.675 69.400 68.868 -0.240 0.000 0.988 175 T HN 0.828 nan 8.240 nan 0.000 0.543 176 L N 2.319 123.487 121.223 -0.092 0.000 3.882 176 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 176 L C -0.305 176.544 176.870 -0.036 0.000 1.003 176 L CA -0.211 54.598 54.840 -0.052 0.000 1.166 176 L CB -0.012 42.032 42.059 -0.026 0.000 1.952 176 L HN 0.822 nan 8.230 nan 0.000 0.567 177 A N 5.724 128.524 122.820 -0.032 0.000 2.475 177 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 177 A C -1.818 175.773 177.584 0.012 0.000 1.087 177 A CA 0.099 52.127 52.037 -0.017 0.000 0.779 177 A CB -0.487 18.502 19.000 -0.018 0.000 1.036 177 A HN 0.736 nan 8.150 nan 0.000 0.506 178 P HA -0.094 nan 4.420 nan 0.000 0.216 178 P C 0.644 177.980 177.300 0.059 0.000 1.153 178 P CA 1.493 64.627 63.100 0.058 0.000 0.848 178 P CB 0.078 31.817 31.700 0.066 0.000 0.787 179 E N -0.715 119.508 120.200 0.038 0.000 2.358 179 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 179 E C 2.123 178.743 176.600 0.034 0.000 1.010 179 E CA 0.959 57.378 56.400 0.032 0.000 0.856 179 E CB -1.409 28.301 29.700 0.016 0.000 0.795 179 E HN 0.228 nan 8.360 nan 0.000 0.504 180 G N 0.689 109.506 108.800 0.029 0.000 2.534 180 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 180 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 180 G C 0.610 175.537 174.900 0.045 0.000 1.128 180 G CA -0.317 44.798 45.100 0.025 0.000 0.784 180 G HN 0.189 nan 8.290 nan 0.000 0.542 181 L N 1.637 122.899 121.223 0.066 0.000 2.615 181 L HA 0.067 4.407 4.340 -0.000 0.000 0.284 181 L C 0.011 176.942 176.870 0.101 0.000 1.237 181 L CA 0.767 55.663 54.840 0.093 0.000 0.905 181 L CB -0.189 41.958 42.059 0.147 0.000 1.149 181 L HN 0.634 nan 8.230 nan 0.000 0.499 182 N N 0.885 119.647 118.700 0.104 0.000 3.043 182 N HA 0.133 4.873 4.740 -0.000 0.000 0.243 182 N C -0.061 175.525 175.510 0.126 0.000 1.347 182 N CA -0.448 52.673 53.050 0.119 0.000 0.896 182 N CB 1.322 39.872 38.487 0.105 0.000 1.501 182 N HN 0.113 nan 8.380 nan 0.000 0.504 183 V N 0.657 120.661 119.914 0.149 0.000 2.488 183 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 183 V C 1.647 177.825 176.094 0.139 0.000 1.046 183 V CA 1.443 63.824 62.300 0.135 0.000 1.053 183 V CB -1.066 30.837 31.823 0.133 0.000 0.679 183 V HN 0.751 nan 8.190 nan 0.000 0.458 184 Y N 2.156 122.482 120.300 0.042 0.000 2.053 184 Y HA -0.249 4.301 4.550 0.000 0.000 0.277 184 Y C 2.216 178.130 175.900 0.024 0.000 1.159 184 Y CA 2.556 60.669 58.100 0.022 0.000 1.125 184 Y CB -0.727 37.728 38.460 -0.010 0.000 0.969 184 Y HN 0.394 nan 8.280 nan 0.000 0.492 185 D N 0.100 120.511 120.400 0.018 0.000 2.104 185 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 185 D C 2.367 178.621 176.300 -0.078 0.000 0.994 185 D CA 1.642 55.596 54.000 -0.077 0.000 0.830 185 D CB -0.351 40.463 40.800 0.023 0.000 0.959 185 D HN 0.326 nan 8.370 nan 0.000 0.452 186 I N 0.660 121.223 120.570 -0.011 0.000 2.118 186 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 186 I C 2.438 178.541 176.117 -0.023 0.000 1.070 186 I CA 0.966 62.267 61.300 0.001 0.000 1.327 186 I CB -1.070 36.951 38.000 0.036 0.000 1.034 186 I HN -0.035 nan 8.210 nan 0.000 0.405 187 V N 0.693 120.587 119.914 -0.033 0.000 2.515 187 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 187 V C 2.618 178.651 176.094 -0.101 0.000 1.058 187 V CA 1.533 63.810 62.300 -0.037 0.000 1.064 187 V CB -1.002 30.820 31.823 -0.003 0.000 0.675 187 V HN 0.398 nan 8.190 nan 0.000 0.461 188 R N 1.147 121.509 120.500 -0.231 0.000 2.211 188 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 188 R C 0.879 177.095 176.300 -0.141 0.000 1.144 188 R CA 1.598 57.507 56.100 -0.318 0.000 0.992 188 R CB -0.105 29.870 30.300 -0.541 0.000 0.869 188 R HN 0.733 nan 8.270 nan 0.000 0.462 189 T N -3.894 110.613 114.554 -0.078 0.000 2.907 189 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 189 T C 0.340 175.048 174.700 0.013 0.000 1.066 189 T CA -1.032 61.058 62.100 -0.016 0.000 1.012 189 T CB 1.951 70.821 68.868 0.003 0.000 1.184 189 T HN 0.054 nan 8.240 nan 0.000 0.522 190 E N 0.312 120.538 120.200 0.042 0.000 2.024 190 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 190 E C 0.573 177.206 176.600 0.055 0.000 0.974 190 E CA 0.386 56.814 56.400 0.047 0.000 0.810 190 E CB 0.203 29.936 29.700 0.055 0.000 0.775 190 E HN 0.381 nan 8.360 nan 0.000 0.453 191 R N 1.170 121.720 120.500 0.083 0.000 2.368 191 R HA 0.369 4.709 4.340 -0.000 0.000 0.302 191 R C -0.669 175.682 176.300 0.086 0.000 1.002 191 R CA -0.351 55.803 56.100 0.089 0.000 0.929 191 R CB 1.241 31.617 30.300 0.127 0.000 1.073 191 R HN 0.095 nan 8.270 nan 0.000 0.464 192 L N 4.108 125.371 121.223 0.066 0.000 2.272 192 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 192 L C -1.181 175.737 176.870 0.080 0.000 1.032 192 L CA -0.704 54.172 54.840 0.059 0.000 0.810 192 L CB 1.557 43.630 42.059 0.022 0.000 1.205 192 L HN 0.355 nan 8.230 nan 0.000 0.422 193 V N 6.513 126.495 119.914 0.114 0.000 2.443 193 V HA 0.486 4.606 4.120 -0.000 0.000 0.293 193 V C -0.339 175.844 176.094 0.149 0.000 1.021 193 V CA -0.399 61.991 62.300 0.150 0.000 0.848 193 V CB 1.834 33.805 31.823 0.247 0.000 0.998 193 V HN 0.820 nan 8.190 nan 0.000 0.424 194 M N 2.441 122.114 119.600 0.122 0.000 2.324 194 M HA 0.612 5.092 4.480 -0.000 0.000 0.288 194 M C -0.765 175.612 176.300 0.129 0.000 1.097 194 M CA -0.823 54.562 55.300 0.142 0.000 0.928 194 M CB 1.702 34.384 32.600 0.137 0.000 1.648 194 M HN 0.496 nan 8.290 nan 0.000 0.460 195 D N 2.177 122.680 120.400 0.173 0.000 2.703 195 D HA -0.071 4.569 4.640 -0.000 0.000 0.225 195 D C 0.435 176.828 176.300 0.156 0.000 1.119 195 D CA 0.580 54.675 54.000 0.158 0.000 0.845 195 D CB 0.873 41.812 40.800 0.232 0.000 1.182 195 D HN 0.785 nan 8.370 nan 0.000 0.493 196 L N 2.532 123.825 121.223 0.117 0.000 2.141 196 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 196 L C 1.963 178.963 176.870 0.217 0.000 1.094 196 L CA 0.904 55.836 54.840 0.154 0.000 0.763 196 L CB -0.338 41.769 42.059 0.078 0.000 0.908 196 L HN 0.493 nan 8.230 nan 0.000 0.437 197 D N 0.058 120.557 120.400 0.164 0.000 2.263 197 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 197 D C 2.010 178.404 176.300 0.157 0.000 0.971 197 D CA 1.346 55.434 54.000 0.146 0.000 0.867 197 D CB 0.337 41.205 40.800 0.113 0.000 0.929 197 D HN 0.381 nan 8.370 nan 0.000 0.492 198 A N -0.470 122.462 122.820 0.186 0.000 1.887 198 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 198 A C 2.055 179.791 177.584 0.253 0.000 1.198 198 A CA 0.421 52.569 52.037 0.184 0.000 0.628 198 A CB -1.194 17.905 19.000 0.165 0.000 0.847 198 A HN 0.342 nan 8.150 nan 0.000 0.449 199 W N 1.526 122.891 121.300 0.107 0.000 2.387 199 W HA -0.174 4.486 4.660 -0.000 0.000 0.272 199 W C 1.904 178.545 176.519 0.204 0.000 1.224 199 W CA 1.747 59.178 57.345 0.143 0.000 1.210 199 W CB 0.176 29.670 29.460 0.057 0.000 1.125 199 W HN 0.570 nan 8.180 nan 0.000 0.572 200 E N -0.452 119.953 120.200 0.342 0.000 2.072 200 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 200 E C 1.972 178.590 176.600 0.030 0.000 0.985 200 E CA 1.663 58.166 56.400 0.170 0.000 0.801 200 E CB -0.433 29.377 29.700 0.183 0.000 0.750 200 E HN 0.170 nan 8.360 nan 0.000 0.452 201 V N 0.689 120.644 119.914 0.068 0.000 2.548 201 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 201 V C 1.964 178.051 176.094 -0.012 0.000 1.055 201 V CA 1.541 63.855 62.300 0.024 0.000 1.065 201 V CB -0.520 31.333 31.823 0.050 0.000 0.681 201 V HN 0.412 nan 8.190 nan 0.000 0.462 202 F N 0.627 120.496 119.950 -0.135 0.000 2.171 202 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 202 F C 2.351 177.964 175.800 -0.312 0.000 1.090 202 F CA 1.644 59.522 58.000 -0.203 0.000 1.293 202 F CB -0.111 38.751 39.000 -0.229 0.000 1.013 202 F HN 0.138 nan 8.300 nan 0.000 0.486 203 Q N 0.505 120.055 119.800 -0.416 0.000 2.297 203 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 203 Q C 1.922 177.709 176.000 -0.354 0.000 0.962 203 Q CA 0.820 56.305 55.803 -0.529 0.000 0.879 203 Q CB -0.755 27.672 28.738 -0.518 0.000 0.947 203 Q HN 0.576 nan 8.270 nan 0.000 0.462 204 N N 1.458 120.013 118.700 -0.243 0.000 2.051 204 N HA -0.115 4.625 4.740 -0.000 0.000 0.192 204 N C 1.624 177.014 175.510 -0.201 0.000 1.049 204 N CA 0.852 53.802 53.050 -0.167 0.000 0.845 204 N CB 0.081 38.511 38.487 -0.095 0.000 1.031 204 N HN 0.148 nan 8.380 nan 0.000 0.425 205 R N -0.068 120.298 120.500 -0.222 0.000 2.185 205 R HA -0.120 4.220 4.340 -0.000 0.000 0.247 205 R C -0.075 176.045 176.300 -0.299 0.000 1.159 205 R CA 1.159 57.125 56.100 -0.223 0.000 0.988 205 R CB -0.237 29.939 30.300 -0.207 0.000 0.871 205 R HN 0.425 nan 8.270 nan 0.000 0.458 206 I N -4.914 115.390 120.570 -0.443 0.000 2.728 206 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 206 I C -0.553 175.260 176.117 -0.507 0.000 1.623 206 I CA -0.807 60.242 61.300 -0.420 0.000 1.048 206 I CB 1.679 39.439 38.000 -0.400 0.000 1.474 206 I HN -0.010 nan 8.210 nan 0.000 0.439 207 G N 0.000 108.615 108.800 -0.309 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.944 45.100 -0.260 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925