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 1ufo_1_E DATA FIRST_RESID 2 DATA SEQUENCE RVRTERLTLA GLSVLARIPE APKALLLALH GLQGSKEHIL ALLPGYAERG DATA SEQUENCE FLLLAFDAPR HGEREGPPPS SKSPRYVEEV YRVALGFKEE ARRVAEEAER DATA SEQUENCE RFGLPLFLAG GSLGAFVAHL LLAEGFRPRG VLAFIGSGFP XKLPQGQVVE DATA SEQUENCE DPGVLALYQA PPATRGEAYG GVPLLHLHGS RDHIVPLARX EKTLEALRPH DATA SEQUENCE YPEGRLARFV EEGAGHTLTP LXARVGLAFL EHWLEAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.017 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 V N 2.311 122.236 119.914 0.020 0.000 2.841 3 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 3 V C -0.742 175.366 176.094 0.022 0.000 1.090 3 V CA -0.908 61.406 62.300 0.023 0.000 0.930 3 V CB 2.269 34.110 31.823 0.030 0.000 1.014 3 V HN 0.836 nan 8.190 nan 0.000 0.425 4 R N 1.017 121.532 120.500 0.024 0.000 2.808 4 R HA 0.840 5.180 4.340 -0.000 0.000 0.272 4 R C -1.065 175.252 176.300 0.028 0.000 0.995 4 R CA -0.678 55.437 56.100 0.025 0.000 0.917 4 R CB 1.834 32.150 30.300 0.026 0.000 1.217 4 R HN 0.475 nan 8.270 nan 0.000 0.471 5 T N 1.267 115.838 114.554 0.029 0.000 2.829 5 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 5 T C -0.765 173.958 174.700 0.039 0.000 0.990 5 T CA -0.605 61.514 62.100 0.032 0.000 1.028 5 T CB 1.078 69.962 68.868 0.028 0.000 0.951 5 T HN 0.514 nan 8.240 nan 0.000 0.460 6 E N 1.438 121.667 120.200 0.049 0.000 2.429 6 E HA 0.457 4.807 4.350 -0.000 0.000 0.276 6 E C -0.772 175.867 176.600 0.066 0.000 0.953 6 E CA -1.053 55.381 56.400 0.056 0.000 0.787 6 E CB 2.397 32.136 29.700 0.066 0.000 1.307 6 E HN 0.379 nan 8.360 nan 0.000 0.458 7 R N 1.343 121.882 120.500 0.064 0.000 2.387 7 R HA 0.552 4.891 4.340 -0.000 0.000 0.314 7 R C -0.521 175.824 176.300 0.075 0.000 0.958 7 R CA -0.419 55.723 56.100 0.070 0.000 0.846 7 R CB 1.025 31.360 30.300 0.058 0.000 1.147 7 R HN 0.281 nan 8.270 nan 0.000 0.447 8 L N 0.726 122.003 121.223 0.090 0.000 2.279 8 L HA 0.633 4.973 4.340 -0.000 0.000 0.262 8 L C -0.125 176.787 176.870 0.070 0.000 1.019 8 L CA -1.022 53.872 54.840 0.089 0.000 0.823 8 L CB 2.476 44.616 42.059 0.135 0.000 1.358 8 L HN 0.492 nan 8.230 nan 0.000 0.432 9 T N 2.096 116.679 114.554 0.047 0.000 2.809 9 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 9 T C -0.881 173.822 174.700 0.005 0.000 0.992 9 T CA -0.337 61.776 62.100 0.022 0.000 0.957 9 T CB 1.279 70.152 68.868 0.009 0.000 0.942 9 T HN 0.102 nan 8.240 nan 0.000 0.439 10 L N 2.221 123.435 121.223 -0.016 0.000 2.409 10 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 10 L C 0.643 177.460 176.870 -0.089 0.000 0.980 10 L CA -0.453 54.365 54.840 -0.037 0.000 0.826 10 L CB 1.487 43.541 42.059 -0.008 0.000 1.268 10 L HN 0.873 nan 8.230 nan 0.000 0.407 11 A N 2.883 125.656 122.820 -0.078 0.000 2.783 11 A HA 0.071 4.391 4.320 -0.000 0.000 0.292 11 A C 1.498 179.025 177.584 -0.094 0.000 1.495 11 A CA 1.511 53.492 52.037 -0.093 0.000 0.787 11 A CB -1.994 16.928 19.000 -0.129 0.000 1.017 11 A HN 2.099 nan 8.150 nan 0.000 0.516 12 G N -3.265 105.496 108.800 -0.066 0.000 2.184 12 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 12 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 12 G C 0.107 174.978 174.900 -0.049 0.000 0.975 12 G CA 0.832 45.902 45.100 -0.049 0.000 0.642 12 G HN 1.501 nan 8.290 nan 0.000 0.536 13 L N 0.496 121.669 121.223 -0.084 0.000 2.330 13 L HA 0.701 5.041 4.340 -0.000 0.000 0.271 13 L C 0.832 177.699 176.870 -0.005 0.000 1.013 13 L CA -0.772 54.029 54.840 -0.066 0.000 0.816 13 L CB 2.050 43.981 42.059 -0.214 0.000 1.287 13 L HN 0.103 nan 8.230 nan 0.000 0.435 14 S N 1.296 117.030 115.700 0.057 0.000 2.455 14 S HA 0.427 4.897 4.470 -0.000 0.000 0.278 14 S C -0.515 174.172 174.600 0.145 0.000 1.216 14 S CA -0.513 57.739 58.200 0.087 0.000 1.055 14 S CB 0.105 63.361 63.200 0.092 0.000 0.939 14 S HN 0.314 nan 8.310 nan 0.000 0.494 15 V N 6.714 126.707 119.914 0.133 0.000 2.495 15 V HA 0.456 4.575 4.120 -0.000 0.000 0.298 15 V C -0.131 176.055 176.094 0.153 0.000 1.031 15 V CA -0.961 61.451 62.300 0.187 0.000 0.871 15 V CB 1.569 33.495 31.823 0.170 0.000 0.988 15 V HN 0.824 nan 8.190 nan 0.000 0.432 16 L N 4.928 126.244 121.223 0.156 0.000 2.305 16 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 16 L C 0.225 177.159 176.870 0.106 0.000 1.085 16 L CA 0.387 55.294 54.840 0.111 0.000 0.813 16 L CB 0.943 43.059 42.059 0.095 0.000 1.157 16 L HN 0.800 nan 8.230 nan 0.000 0.436 17 A N 5.598 128.469 122.820 0.085 0.000 2.371 17 A HA 0.796 5.116 4.320 -0.000 0.000 0.311 17 A C -0.786 176.826 177.584 0.047 0.000 1.068 17 A CA -0.836 51.243 52.037 0.069 0.000 0.744 17 A CB 1.113 20.159 19.000 0.077 0.000 1.239 17 A HN 0.624 nan 8.150 nan 0.000 0.435 18 R N 2.368 122.889 120.500 0.035 0.000 2.275 18 R HA 0.440 4.780 4.340 -0.000 0.000 0.326 18 R C -1.248 175.066 176.300 0.023 0.000 0.973 18 R CA -0.136 55.983 56.100 0.031 0.000 0.854 18 R CB 0.801 31.119 30.300 0.030 0.000 1.156 18 R HN 0.693 nan 8.270 nan 0.000 0.487 19 I N 5.666 126.246 120.570 0.016 0.000 2.355 19 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 19 I C -1.982 174.139 176.117 0.006 0.000 0.999 19 I CA -2.198 59.100 61.300 -0.004 0.000 1.163 19 I CB 2.047 40.047 38.000 0.001 0.000 1.316 19 I HN 0.155 nan 8.210 nan 0.000 0.454 20 P HA 0.134 nan 4.420 nan 0.000 0.276 20 P C 0.169 177.468 177.300 -0.002 0.000 1.252 20 P CA -0.386 62.717 63.100 0.006 0.000 0.802 20 P CB 0.794 32.497 31.700 0.005 0.000 1.035 21 E N 0.824 121.025 120.200 0.003 0.000 2.274 21 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 21 E C 0.317 176.916 176.600 -0.002 0.000 0.996 21 E CA 0.456 56.859 56.400 0.005 0.000 0.840 21 E CB -0.137 29.567 29.700 0.007 0.000 0.772 21 E HN 0.367 nan 8.360 nan 0.000 0.491 22 A N 2.205 125.016 122.820 -0.014 0.000 2.978 22 A HA 0.401 4.721 4.320 -0.000 0.000 0.341 22 A C -2.685 174.870 177.584 -0.049 0.000 1.105 22 A CA -1.518 50.504 52.037 -0.024 0.000 0.819 22 A CB 0.462 19.447 19.000 -0.025 0.000 1.080 22 A HN 0.015 nan 8.150 nan 0.000 0.476 23 P HA 0.204 nan 4.420 nan 0.000 0.276 23 P C 0.479 177.716 177.300 -0.105 0.000 1.235 23 P CA -0.140 62.905 63.100 -0.092 0.000 0.772 23 P CB 1.044 32.683 31.700 -0.102 0.000 0.871 24 K N 1.787 122.079 120.400 -0.180 0.000 2.360 24 K HA 0.593 4.913 4.320 -0.000 0.000 0.196 24 K C 0.238 176.732 176.600 -0.175 0.000 1.049 24 K CA -0.199 55.979 56.287 -0.182 0.000 1.049 24 K CB 0.660 33.009 32.500 -0.253 0.000 0.881 24 K HN 0.379 nan 8.250 nan 0.000 0.542 25 A N 0.866 123.565 122.820 -0.202 0.000 2.566 25 A HA 0.592 4.912 4.320 -0.000 0.000 0.290 25 A C -1.942 175.691 177.584 0.082 0.000 1.071 25 A CA -0.923 51.102 52.037 -0.019 0.000 0.658 25 A CB 0.876 19.894 19.000 0.030 0.000 1.285 25 A HN 0.125 nan 8.150 nan 0.000 0.427 26 L N 0.331 121.699 121.223 0.242 0.000 2.334 26 L HA 0.758 5.098 4.340 -0.000 0.000 0.273 26 L C -1.047 176.075 176.870 0.419 0.000 1.013 26 L CA -0.867 54.106 54.840 0.222 0.000 0.816 26 L CB 1.869 44.013 42.059 0.141 0.000 1.278 26 L HN 0.633 nan 8.230 nan 0.000 0.431 27 L N 3.866 125.294 121.223 0.342 0.000 2.406 27 L HA 0.512 4.852 4.340 -0.000 0.000 0.270 27 L C -1.215 175.783 176.870 0.214 0.000 0.982 27 L CA -0.422 54.618 54.840 0.334 0.000 0.843 27 L CB 1.595 43.832 42.059 0.298 0.000 1.225 27 L HN 0.441 nan 8.230 nan 0.000 0.412 28 L N 5.372 126.718 121.223 0.206 0.000 2.265 28 L HA 0.853 5.193 4.340 -0.000 0.000 0.288 28 L C -0.300 176.629 176.870 0.098 0.000 1.058 28 L CA 0.045 54.980 54.840 0.158 0.000 0.809 28 L CB 1.061 43.219 42.059 0.165 0.000 1.179 28 L HN 0.764 nan 8.230 nan 0.000 0.429 29 A N 6.656 129.510 122.820 0.057 0.000 2.318 29 A HA 0.737 5.057 4.320 -0.000 0.000 0.324 29 A C -1.114 176.430 177.584 -0.067 0.000 1.170 29 A CA -0.590 51.447 52.037 -0.000 0.000 0.810 29 A CB 0.652 19.639 19.000 -0.022 0.000 1.198 29 A HN 0.727 nan 8.150 nan 0.000 0.484 30 L N 3.731 124.877 121.223 -0.127 0.000 2.305 30 L HA 0.422 4.761 4.340 -0.000 0.000 0.284 30 L C 0.321 177.176 176.870 -0.025 0.000 1.013 30 L CA -0.964 53.717 54.840 -0.265 0.000 0.819 30 L CB 1.316 43.012 42.059 -0.605 0.000 1.227 30 L HN 1.037 nan 8.230 nan 0.000 0.417 31 H N 1.255 120.411 119.070 0.144 0.000 2.548 31 H HA 0.658 5.214 4.556 -0.000 0.000 0.366 31 H C 0.331 175.737 175.328 0.131 0.000 1.433 31 H CA -0.294 55.809 56.048 0.091 0.000 1.443 31 H CB 0.589 30.380 29.762 0.048 0.000 1.594 31 H HN 0.542 nan 8.280 nan 0.000 0.608 32 G N -0.565 108.433 108.800 0.329 0.000 2.557 32 G HA2 0.380 4.340 3.960 -0.000 0.000 0.302 32 G HA3 0.380 4.340 3.960 -0.000 0.000 0.302 32 G C -0.859 174.186 174.900 0.243 0.000 1.311 32 G CA -0.958 44.283 45.100 0.235 0.000 1.030 32 G HN 0.718 nan 8.290 nan 0.000 0.509 33 L N 0.226 121.551 121.223 0.170 0.000 2.490 33 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 33 L C 1.014 178.051 176.870 0.279 0.000 1.201 33 L CA 0.756 55.720 54.840 0.206 0.000 0.869 33 L CB 0.374 42.517 42.059 0.139 0.000 1.123 33 L HN 0.721 nan 8.230 nan 0.000 0.484 34 Q N 1.466 121.539 119.800 0.454 0.000 2.416 34 Q HA -0.179 4.161 4.340 -0.000 0.000 0.235 34 Q C 0.400 176.476 176.000 0.127 0.000 0.773 34 Q CA 1.339 57.271 55.803 0.214 0.000 1.286 34 Q CB -2.473 26.314 28.738 0.081 0.000 1.556 34 Q HN 0.979 nan 8.270 nan 0.000 0.650 35 G N 0.129 109.024 108.800 0.159 0.000 2.574 35 G HA2 0.716 4.676 3.960 -0.000 0.000 0.248 35 G HA3 0.716 4.676 3.960 -0.000 0.000 0.248 35 G C -0.058 174.518 174.900 -0.540 0.000 1.422 35 G CA 0.466 45.502 45.100 -0.105 0.000 1.051 35 G HN 0.676 nan 8.290 nan 0.000 0.560 36 S N -2.414 112.844 115.700 -0.738 0.000 2.611 36 S HA 0.301 4.771 4.470 -0.000 0.000 0.268 36 S C 0.669 175.078 174.600 -0.319 0.000 1.156 36 S CA 0.067 57.845 58.200 -0.704 0.000 0.817 36 S CB 1.628 64.684 63.200 -0.240 0.000 1.122 36 S HN 0.905 nan 8.310 nan 0.000 0.466 37 K N 0.370 120.721 120.400 -0.081 0.000 2.148 37 K HA -0.047 4.272 4.320 -0.000 0.000 0.204 37 K C 1.055 177.675 176.600 0.032 0.000 1.050 37 K CA 1.765 58.094 56.287 0.071 0.000 0.942 37 K CB -0.406 32.165 32.500 0.119 0.000 0.724 37 K HN 0.545 nan 8.250 nan 0.000 0.446 38 E N 0.627 120.836 120.200 0.015 0.000 2.106 38 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 38 E C 2.001 178.617 176.600 0.028 0.000 0.984 38 E CA 1.042 57.453 56.400 0.018 0.000 0.806 38 E CB -0.292 29.417 29.700 0.015 0.000 0.750 38 E HN 0.470 nan 8.360 nan 0.000 0.458 39 H N -0.160 118.860 119.070 -0.084 0.000 2.293 39 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 39 H C 2.143 177.416 175.328 -0.092 0.000 1.082 39 H CA 1.458 57.453 56.048 -0.088 0.000 1.308 39 H CB 0.023 29.723 29.762 -0.104 0.000 1.375 39 H HN 0.192 nan 8.280 nan 0.000 0.495 40 I N 1.085 121.577 120.570 -0.131 0.000 2.315 40 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 40 I C 2.305 178.279 176.117 -0.237 0.000 1.117 40 I CA 0.937 62.099 61.300 -0.229 0.000 1.404 40 I CB -0.325 37.637 38.000 -0.063 0.000 1.071 40 I HN 0.268 nan 8.210 nan 0.000 0.419 41 L N 0.113 121.253 121.223 -0.140 0.000 2.093 41 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 41 L C 2.569 179.336 176.870 -0.171 0.000 1.085 41 L CA 1.158 55.912 54.840 -0.143 0.000 0.755 41 L CB -0.963 41.059 42.059 -0.062 0.000 0.904 41 L HN 0.295 nan 8.230 nan 0.000 0.435 42 A N -0.085 122.647 122.820 -0.148 0.000 2.125 42 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 42 A C 2.056 179.522 177.584 -0.197 0.000 1.156 42 A CA 1.039 52.995 52.037 -0.135 0.000 0.671 42 A CB -0.467 18.485 19.000 -0.080 0.000 0.794 42 A HN 0.417 nan 8.150 nan 0.000 0.459 43 L N -0.869 120.169 121.223 -0.307 0.000 2.591 43 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 43 L C 0.107 176.732 176.870 -0.409 0.000 1.133 43 L CA 0.105 54.727 54.840 -0.364 0.000 0.880 43 L CB 0.030 41.791 42.059 -0.497 0.000 1.033 43 L HN 0.266 nan 8.230 nan 0.000 0.450 44 L N 1.807 122.778 121.223 -0.419 0.000 2.825 44 L HA 0.315 4.655 4.340 -0.000 0.000 0.236 44 L C -2.164 174.530 176.870 -0.294 0.000 1.301 44 L CA -1.503 52.957 54.840 -0.632 0.000 0.977 44 L CB 0.174 41.624 42.059 -1.015 0.000 1.300 44 L HN -0.081 nan 8.230 nan 0.000 0.486 45 P HA 0.121 nan 4.420 nan 0.000 0.271 45 P C 0.942 178.343 177.300 0.169 0.000 1.218 45 P CA 0.770 63.881 63.100 0.019 0.000 0.780 45 P CB 1.559 33.258 31.700 -0.002 0.000 0.901 46 G N 1.400 110.288 108.800 0.146 0.000 2.267 46 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 46 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 46 G C 0.931 175.960 174.900 0.216 0.000 0.998 46 G CA 0.434 45.626 45.100 0.153 0.000 0.620 46 G HN 0.540 nan 8.290 nan 0.000 0.529 47 Y N 0.670 120.975 120.300 0.007 0.000 2.163 47 Y HA 0.101 4.651 4.550 -0.000 0.000 0.288 47 Y C 3.294 179.296 175.900 0.169 0.000 1.136 47 Y CA 1.574 59.698 58.100 0.039 0.000 1.147 47 Y CB -0.295 38.131 38.460 -0.056 0.000 0.987 47 Y HN 0.406 nan 8.280 nan 0.000 0.509 48 A N 0.331 123.320 122.820 0.282 0.000 1.933 48 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 48 A C 1.788 179.453 177.584 0.135 0.000 1.175 48 A CA 1.790 53.942 52.037 0.191 0.000 0.628 48 A CB -0.523 18.545 19.000 0.113 0.000 0.814 48 A HN 0.401 nan 8.150 nan 0.000 0.444 49 E N -0.156 120.115 120.200 0.118 0.000 2.268 49 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 49 E C 1.801 178.440 176.600 0.065 0.000 0.995 49 E CA 0.727 57.170 56.400 0.073 0.000 0.836 49 E CB -0.105 29.630 29.700 0.059 0.000 0.763 49 E HN 0.533 nan 8.360 nan 0.000 0.491 50 R N -0.870 119.695 120.500 0.108 0.000 2.359 50 R HA 0.212 4.552 4.340 -0.000 0.000 0.231 50 R C 0.593 176.900 176.300 0.012 0.000 0.913 50 R CA 0.615 56.764 56.100 0.083 0.000 1.075 50 R CB 0.738 31.114 30.300 0.127 0.000 1.087 50 R HN 0.249 nan 8.270 nan 0.000 0.515 51 G N 0.581 109.383 108.800 0.004 0.000 2.168 51 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.197 51 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.197 51 G C -0.182 174.554 174.900 -0.274 0.000 0.997 51 G CA -0.706 44.304 45.100 -0.150 0.000 0.658 51 G HN 0.160 nan 8.290 nan 0.000 0.513 52 F N 0.656 120.615 119.950 0.016 0.000 2.411 52 F HA 0.589 5.116 4.527 -0.000 0.000 0.350 52 F C 0.806 176.621 175.800 0.025 0.000 1.114 52 F CA -0.780 57.244 58.000 0.041 0.000 1.135 52 F CB 1.534 40.588 39.000 0.090 0.000 1.120 52 F HN 0.064 nan 8.300 nan 0.000 0.495 53 L N 5.913 127.191 121.223 0.093 0.000 2.325 53 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 53 L C -0.854 176.049 176.870 0.055 0.000 1.089 53 L CA -0.263 54.569 54.840 -0.013 0.000 0.836 53 L CB 0.034 41.959 42.059 -0.223 0.000 1.184 53 L HN 0.516 nan 8.230 nan 0.000 0.444 54 L N 6.323 127.590 121.223 0.073 0.000 2.312 54 L HA 0.457 4.796 4.340 -0.000 0.000 0.281 54 L C -0.533 176.376 176.870 0.065 0.000 1.070 54 L CA -0.477 54.414 54.840 0.084 0.000 0.805 54 L CB 1.219 43.312 42.059 0.057 0.000 1.174 54 L HN 0.560 nan 8.230 nan 0.000 0.434 55 L N 3.077 124.358 121.223 0.096 0.000 2.386 55 L HA 0.898 5.238 4.340 -0.000 0.000 0.271 55 L C -0.414 176.549 176.870 0.156 0.000 0.993 55 L CA -0.448 54.470 54.840 0.131 0.000 0.819 55 L CB 2.044 44.201 42.059 0.164 0.000 1.294 55 L HN 0.747 nan 8.230 nan 0.000 0.414 56 A N 2.596 125.529 122.820 0.188 0.000 2.574 56 A HA 0.890 5.210 4.320 -0.000 0.000 0.297 56 A C -1.402 176.367 177.584 0.307 0.000 1.062 56 A CA -0.447 51.705 52.037 0.191 0.000 0.686 56 A CB 1.577 20.639 19.000 0.102 0.000 1.285 56 A HN 0.624 nan 8.150 nan 0.000 0.403 57 F N -0.252 119.821 119.950 0.206 0.000 2.629 57 F HA 0.764 5.291 4.527 -0.000 0.000 0.316 57 F C -0.810 175.163 175.800 0.288 0.000 1.081 57 F CA -1.132 56.992 58.000 0.207 0.000 0.954 57 F CB 1.106 40.209 39.000 0.173 0.000 1.337 57 F HN 0.366 nan 8.300 nan 0.000 0.474 58 D N 1.951 122.511 120.400 0.267 0.000 2.350 58 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 58 D C 0.190 176.487 176.300 -0.005 0.000 1.119 58 D CA 0.233 54.336 54.000 0.172 0.000 0.886 58 D CB 1.797 42.685 40.800 0.148 0.000 1.195 58 D HN 0.896 nan 8.370 nan 0.000 0.437 59 A N 3.560 126.120 122.820 -0.433 0.000 2.346 59 A HA 0.375 4.695 4.320 -0.000 0.000 0.252 59 A C -2.184 175.262 177.584 -0.230 0.000 1.089 59 A CA -0.999 50.400 52.037 -1.063 0.000 0.797 59 A CB -0.275 17.563 19.000 -1.937 0.000 1.047 59 A HN 0.329 nan 8.150 nan 0.000 0.494 60 P HA 0.137 nan 4.420 nan 0.000 0.264 60 P C 0.083 177.463 177.300 0.134 0.000 1.183 60 P CA 0.523 63.650 63.100 0.046 0.000 0.763 60 P CB 0.275 32.006 31.700 0.051 0.000 0.807 61 R N -1.430 119.124 120.500 0.090 0.000 3.922 61 R HA -0.208 4.132 4.340 -0.000 0.000 0.447 61 R C -0.072 176.170 176.300 -0.097 0.000 1.035 61 R CA 0.984 57.095 56.100 0.018 0.000 1.289 61 R CB -2.214 28.083 30.300 -0.005 0.000 1.906 61 R HN 0.680 nan 8.270 nan 0.000 0.540 62 H N -1.134 117.912 119.070 -0.041 0.000 2.710 62 H HA 0.578 5.134 4.556 -0.000 0.000 0.361 62 H C 1.306 176.600 175.328 -0.055 0.000 1.175 62 H CA 0.538 56.555 56.048 -0.051 0.000 1.206 62 H CB 1.399 31.144 29.762 -0.029 0.000 1.750 62 H HN 0.185 nan 8.280 nan 0.000 0.553 63 G N 0.901 109.704 108.800 0.005 0.000 2.634 63 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.318 63 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.318 63 G C 0.932 175.828 174.900 -0.006 0.000 1.207 63 G CA 0.817 45.904 45.100 -0.023 0.000 0.987 63 G HN 0.711 nan 8.290 nan 0.000 0.547 64 E N 1.373 121.584 120.200 0.019 0.000 2.481 64 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 64 E C 1.436 178.053 176.600 0.028 0.000 1.047 64 E CA 0.054 56.467 56.400 0.022 0.000 0.867 64 E CB 0.156 29.877 29.700 0.034 0.000 0.858 64 E HN 0.378 nan 8.360 nan 0.000 0.513 65 R N 1.452 121.975 120.500 0.038 0.000 2.528 65 R HA 0.160 4.500 4.340 -0.000 0.000 0.271 65 R C 0.195 176.504 176.300 0.016 0.000 1.056 65 R CA -0.377 55.748 56.100 0.040 0.000 1.117 65 R CB 0.712 31.052 30.300 0.067 0.000 1.085 65 R HN 0.035 nan 8.270 nan 0.000 0.530 66 E N 0.422 120.632 120.200 0.016 0.000 2.480 66 E HA 0.032 4.382 4.350 -0.000 0.000 0.258 66 E C -0.151 176.443 176.600 -0.009 0.000 0.984 66 E CA 0.009 56.411 56.400 0.003 0.000 0.930 66 E CB 0.579 30.283 29.700 0.008 0.000 0.936 66 E HN 0.665 nan 8.360 nan 0.000 0.466 67 G N 4.492 113.276 108.800 -0.027 0.000 3.039 67 G HA2 0.457 4.417 3.960 -0.000 0.000 0.159 67 G HA3 0.457 4.417 3.960 -0.000 0.000 0.159 67 G C -2.178 172.700 174.900 -0.035 0.000 1.284 67 G CA -0.669 44.401 45.100 -0.049 0.000 0.996 67 G HN 0.618 nan 8.290 nan 0.000 0.592 68 P HA 0.464 nan 4.420 nan 0.000 0.281 68 P C -2.801 174.441 177.300 -0.096 0.000 1.281 68 P CA -1.275 61.781 63.100 -0.073 0.000 0.811 68 P CB 1.337 33.004 31.700 -0.056 0.000 1.154 69 P HA 0.279 nan 4.420 nan 0.000 0.274 69 P C -2.345 174.920 177.300 -0.058 0.000 1.256 69 P CA -1.084 61.888 63.100 -0.213 0.000 0.795 69 P CB -1.167 30.292 31.700 -0.402 0.000 1.038 70 P HA 0.026 nan 4.420 nan 0.000 0.266 70 P C -0.440 176.982 177.300 0.204 0.000 1.195 70 P CA 0.432 63.602 63.100 0.115 0.000 0.768 70 P CB 0.293 32.034 31.700 0.068 0.000 0.838 71 S N 1.061 116.880 115.700 0.198 0.000 2.437 71 S HA 0.248 4.718 4.470 -0.000 0.000 0.305 71 S C 1.285 175.809 174.600 -0.127 0.000 1.109 71 S CA -0.231 58.001 58.200 0.054 0.000 1.099 71 S CB 0.264 63.464 63.200 0.001 0.000 1.004 71 S HN 0.416 nan 8.310 nan 0.000 0.475 72 S N 4.655 120.039 115.700 -0.527 0.000 2.469 72 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 72 S C 1.192 175.488 174.600 -0.507 0.000 0.998 72 S CA 0.694 58.218 58.200 -1.126 0.000 0.957 72 S CB -0.408 62.291 63.200 -0.836 0.000 0.764 72 S HN 0.826 nan 8.310 nan 0.000 0.514 73 K N 1.429 121.678 120.400 -0.252 0.000 2.486 73 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 73 K C 0.866 177.424 176.600 -0.070 0.000 1.033 73 K CA 0.307 56.515 56.287 -0.132 0.000 1.004 73 K CB 0.008 32.454 32.500 -0.089 0.000 0.798 73 K HN 0.345 nan 8.250 nan 0.000 0.495 74 S N 1.782 117.458 115.700 -0.040 0.000 2.562 74 S HA 0.165 4.635 4.470 -0.000 0.000 0.275 74 S C -1.708 172.921 174.600 0.049 0.000 1.281 74 S CA -1.767 56.447 58.200 0.022 0.000 1.045 74 S CB 0.929 64.169 63.200 0.066 0.000 0.962 74 S HN -0.041 nan 8.310 nan 0.000 0.503 75 P HA 0.048 nan 4.420 nan 0.000 0.233 75 P C 0.362 177.703 177.300 0.069 0.000 1.167 75 P CA 0.511 63.638 63.100 0.044 0.000 0.770 75 P CB 0.155 31.870 31.700 0.024 0.000 0.837 76 R N -1.486 119.064 120.500 0.083 0.000 2.466 76 R HA 0.098 4.438 4.340 -0.000 0.000 0.279 76 R C 1.541 177.918 176.300 0.128 0.000 0.976 76 R CA -0.418 55.733 56.100 0.085 0.000 1.081 76 R CB -0.710 29.627 30.300 0.061 0.000 1.215 76 R HN 0.178 nan 8.270 nan 0.000 0.546 77 Y N 1.656 121.964 120.300 0.013 0.000 2.053 77 Y HA -0.318 4.232 4.550 -0.000 0.000 0.277 77 Y C 2.076 177.988 175.900 0.020 0.000 1.159 77 Y CA 1.743 59.849 58.100 0.009 0.000 1.125 77 Y CB -0.408 38.055 38.460 0.004 0.000 0.969 77 Y HN -0.210 nan 8.280 nan 0.000 0.492 78 V N 0.792 120.724 119.914 0.029 0.000 2.287 78 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 78 V C 2.420 178.547 176.094 0.054 0.000 1.053 78 V CA 2.353 64.641 62.300 -0.021 0.000 1.027 78 V CB -0.799 31.109 31.823 0.142 0.000 0.646 78 V HN 0.518 nan 8.190 nan 0.000 0.447 79 E N -0.106 120.140 120.200 0.077 0.000 2.085 79 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 79 E C 2.212 178.847 176.600 0.057 0.000 0.994 79 E CA 1.695 58.155 56.400 0.099 0.000 0.801 79 E CB -0.058 29.685 29.700 0.071 0.000 0.743 79 E HN 0.710 nan 8.360 nan 0.000 0.453 80 E N -0.390 119.810 120.200 0.001 0.000 2.152 80 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 80 E C 2.140 178.685 176.600 -0.093 0.000 0.983 80 E CA 0.849 57.239 56.400 -0.016 0.000 0.818 80 E CB 0.253 29.956 29.700 0.006 0.000 0.758 80 E HN 0.132 nan 8.360 nan 0.000 0.467 81 V N 0.402 120.155 119.914 -0.269 0.000 2.295 81 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 81 V C 1.677 177.507 176.094 -0.439 0.000 1.049 81 V CA 1.733 63.761 62.300 -0.454 0.000 1.024 81 V CB -0.490 30.835 31.823 -0.830 0.000 0.648 81 V HN 0.318 nan 8.190 nan 0.000 0.447 82 Y N -0.391 119.896 120.300 -0.022 0.000 2.516 82 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 82 Y C 2.560 178.512 175.900 0.085 0.000 1.131 82 Y CA 0.965 59.096 58.100 0.051 0.000 1.281 82 Y CB -0.119 38.386 38.460 0.075 0.000 1.013 82 Y HN 0.120 nan 8.280 nan 0.000 0.554 83 R N 0.551 121.132 120.500 0.136 0.000 2.092 83 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 83 R C 1.848 178.206 176.300 0.096 0.000 1.119 83 R CA 1.429 57.598 56.100 0.116 0.000 0.970 83 R CB -1.064 29.285 30.300 0.082 0.000 0.864 83 R HN 0.174 nan 8.270 nan 0.000 0.440 84 V N 0.992 120.937 119.914 0.050 0.000 2.343 84 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 84 V C 2.366 178.517 176.094 0.095 0.000 1.051 84 V CA 1.958 64.283 62.300 0.042 0.000 1.036 84 V CB -0.990 30.834 31.823 0.002 0.000 0.654 84 V HN 0.542 nan 8.190 nan 0.000 0.451 85 A N -0.336 122.563 122.820 0.131 0.000 1.908 85 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 85 A C 2.206 179.945 177.584 0.258 0.000 1.181 85 A CA 1.942 54.138 52.037 0.265 0.000 0.627 85 A CB -0.566 18.685 19.000 0.419 0.000 0.818 85 A HN 0.509 nan 8.150 nan 0.000 0.445 86 L N -0.850 120.507 121.223 0.224 0.000 2.093 86 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 86 L C 2.804 179.759 176.870 0.142 0.000 1.085 86 L CA 0.998 55.937 54.840 0.165 0.000 0.755 86 L CB -0.668 41.479 42.059 0.148 0.000 0.904 86 L HN 0.503 nan 8.230 nan 0.000 0.435 87 G N -0.886 108.006 108.800 0.154 0.000 2.402 87 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 87 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 87 G C 1.622 176.668 174.900 0.244 0.000 1.162 87 G CA 0.281 45.474 45.100 0.154 0.000 0.777 87 G HN 0.311 nan 8.290 nan 0.000 0.539 88 F N 1.195 121.183 119.950 0.063 0.000 2.134 88 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 88 F C 2.762 178.607 175.800 0.076 0.000 1.097 88 F CA 1.457 59.497 58.000 0.066 0.000 1.264 88 F CB 0.129 39.081 39.000 -0.078 0.000 1.001 88 F HN 0.122 nan 8.300 nan 0.000 0.479 89 K N 0.599 121.077 120.400 0.131 0.000 2.009 89 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 89 K C 2.114 178.696 176.600 -0.031 0.000 1.049 89 K CA 1.773 58.041 56.287 -0.033 0.000 0.929 89 K CB -0.453 32.032 32.500 -0.025 0.000 0.714 89 K HN 0.214 nan 8.250 nan 0.000 0.440 90 E N 1.093 121.311 120.200 0.029 0.000 2.110 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 90 E C 1.602 178.196 176.600 -0.010 0.000 0.988 90 E CA 1.422 57.821 56.400 -0.001 0.000 0.804 90 E CB 0.086 29.799 29.700 0.022 0.000 0.745 90 E HN 0.432 nan 8.360 nan 0.000 0.458 91 E N 0.075 120.316 120.200 0.069 0.000 2.072 91 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 91 E C 2.062 178.616 176.600 -0.076 0.000 0.985 91 E CA 0.907 57.308 56.400 0.003 0.000 0.801 91 E CB -0.123 29.675 29.700 0.163 0.000 0.750 91 E HN 0.295 nan 8.360 nan 0.000 0.452 92 A N 1.510 124.405 122.820 0.125 0.000 1.933 92 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 92 A C 2.094 179.553 177.584 -0.210 0.000 1.175 92 A CA 1.587 53.654 52.037 0.050 0.000 0.628 92 A CB -0.446 18.493 19.000 -0.102 0.000 0.814 92 A HN 0.075 nan 8.150 nan 0.000 0.444 93 R N -0.555 119.769 120.500 -0.293 0.000 2.081 93 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 93 R C 2.407 178.586 176.300 -0.201 0.000 1.131 93 R CA 1.462 57.327 56.100 -0.391 0.000 0.960 93 R CB -0.216 29.901 30.300 -0.305 0.000 0.856 93 R HN 0.518 nan 8.270 nan 0.000 0.436 94 R N -0.340 120.072 120.500 -0.148 0.000 2.075 94 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 94 R C 2.269 178.502 176.300 -0.112 0.000 1.126 94 R CA 1.504 57.539 56.100 -0.109 0.000 0.963 94 R CB -0.291 29.946 30.300 -0.106 0.000 0.858 94 R HN 0.110 nan 8.270 nan 0.000 0.435 95 V N 1.110 120.920 119.914 -0.173 0.000 2.295 95 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 95 V C 2.482 178.566 176.094 -0.017 0.000 1.049 95 V CA 2.045 64.260 62.300 -0.140 0.000 1.024 95 V CB -0.750 30.915 31.823 -0.263 0.000 0.648 95 V HN 0.410 nan 8.190 nan 0.000 0.447 96 A N -0.476 122.337 122.820 -0.012 0.000 1.902 96 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 96 A C 2.175 179.832 177.584 0.122 0.000 1.181 96 A CA 1.994 54.086 52.037 0.091 0.000 0.623 96 A CB -0.506 18.540 19.000 0.076 0.000 0.818 96 A HN 0.630 nan 8.150 nan 0.000 0.443 97 E N -0.941 119.304 120.200 0.075 0.000 2.106 97 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 97 E C 2.070 178.698 176.600 0.047 0.000 0.984 97 E CA 1.223 57.669 56.400 0.078 0.000 0.806 97 E CB -0.066 29.662 29.700 0.046 0.000 0.750 97 E HN 0.686 nan 8.360 nan 0.000 0.458 98 E N 1.147 121.360 120.200 0.022 0.000 2.047 98 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 98 E C 1.850 178.470 176.600 0.033 0.000 0.987 98 E CA 1.421 57.823 56.400 0.002 0.000 0.799 98 E CB -0.279 29.406 29.700 -0.024 0.000 0.752 98 E HN 0.196 nan 8.360 nan 0.000 0.449 99 A N 0.958 123.847 122.820 0.115 0.000 1.883 99 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 99 A C 2.128 179.877 177.584 0.275 0.000 1.186 99 A CA 1.951 54.155 52.037 0.278 0.000 0.624 99 A CB -0.722 18.461 19.000 0.306 0.000 0.822 99 A HN 0.416 nan 8.150 nan 0.000 0.444 100 E N -0.689 119.615 120.200 0.173 0.000 2.077 100 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 100 E C 2.350 178.999 176.600 0.082 0.000 0.989 100 E CA 1.101 57.580 56.400 0.132 0.000 0.800 100 E CB -0.187 29.564 29.700 0.085 0.000 0.746 100 E HN 0.544 nan 8.360 nan 0.000 0.452 101 R N 0.436 120.958 120.500 0.037 0.000 2.092 101 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 101 R C 2.481 178.749 176.300 -0.053 0.000 1.119 101 R CA 0.959 57.054 56.100 -0.007 0.000 0.970 101 R CB -0.159 30.128 30.300 -0.022 0.000 0.864 101 R HN 0.047 nan 8.270 nan 0.000 0.440 102 R N 0.029 120.456 120.500 -0.122 0.000 2.075 102 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 102 R C 1.398 177.474 176.300 -0.372 0.000 1.114 102 R CA 1.329 57.234 56.100 -0.324 0.000 0.972 102 R CB 0.052 30.017 30.300 -0.558 0.000 0.869 102 R HN 0.149 nan 8.270 nan 0.000 0.437 103 F N -0.567 119.395 119.950 0.019 0.000 2.656 103 F HA 0.324 4.851 4.527 -0.000 0.000 0.291 103 F C 1.402 177.210 175.800 0.013 0.000 1.122 103 F CA 0.404 58.416 58.000 0.020 0.000 1.427 103 F CB 0.516 39.535 39.000 0.033 0.000 1.125 103 F HN 0.263 nan 8.300 nan 0.000 0.583 104 G N 2.083 110.983 108.800 0.168 0.000 2.273 104 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 104 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 104 G C -0.324 174.632 174.900 0.093 0.000 1.047 104 G CA 0.055 45.213 45.100 0.097 0.000 0.869 104 G HN 0.294 nan 8.290 nan 0.000 0.502 105 L N -0.745 120.550 121.223 0.119 0.000 2.341 105 L HA 0.549 4.888 4.340 -0.000 0.000 0.267 105 L C -2.036 174.867 176.870 0.054 0.000 1.009 105 L CA -2.706 52.179 54.840 0.076 0.000 0.819 105 L CB 2.066 44.167 42.059 0.071 0.000 1.323 105 L HN -0.149 nan 8.230 nan 0.000 0.425 106 P HA 0.092 nan 4.420 nan 0.000 0.266 106 P C -1.107 176.173 177.300 -0.032 0.000 1.195 106 P CA 0.062 63.139 63.100 -0.039 0.000 0.768 106 P CB 0.551 32.250 31.700 -0.002 0.000 0.838 107 L N 3.792 124.911 121.223 -0.172 0.000 2.346 107 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 107 L C -1.110 175.588 176.870 -0.288 0.000 1.006 107 L CA -0.504 54.302 54.840 -0.056 0.000 0.817 107 L CB 0.715 42.801 42.059 0.046 0.000 1.272 107 L HN 0.178 nan 8.230 nan 0.000 0.421 108 F N 4.056 124.104 119.950 0.162 0.000 2.598 108 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 108 F C -0.587 175.309 175.800 0.159 0.000 1.057 108 F CA -0.702 57.389 58.000 0.153 0.000 0.957 108 F CB 1.929 41.049 39.000 0.201 0.000 1.278 108 F HN 0.248 nan 8.300 nan 0.000 0.484 109 L N 1.586 123.005 121.223 0.327 0.000 2.381 109 L HA 0.909 5.249 4.340 -0.000 0.000 0.268 109 L C -1.143 175.829 176.870 0.171 0.000 0.997 109 L CA -0.574 54.400 54.840 0.224 0.000 0.818 109 L CB 1.667 43.850 42.059 0.207 0.000 1.310 109 L HN 0.686 nan 8.230 nan 0.000 0.416 110 A N 2.458 125.355 122.820 0.129 0.000 2.414 110 A HA 0.933 5.253 4.320 -0.000 0.000 0.306 110 A C -0.599 177.040 177.584 0.092 0.000 1.054 110 A CA 0.003 52.129 52.037 0.147 0.000 0.724 110 A CB 1.599 20.744 19.000 0.243 0.000 1.267 110 A HN 0.980 nan 8.150 nan 0.000 0.418 111 G N -0.115 108.759 108.800 0.123 0.000 2.638 111 G HA2 0.624 4.584 3.960 -0.000 0.000 0.302 111 G HA3 0.624 4.584 3.960 -0.000 0.000 0.302 111 G C -0.350 174.663 174.900 0.189 0.000 1.365 111 G CA -0.012 45.135 45.100 0.078 0.000 0.987 111 G HN 1.250 nan 8.290 nan 0.000 0.495 112 G N 0.119 108.996 108.800 0.128 0.000 2.417 112 G HA2 0.573 4.533 3.960 -0.000 0.000 0.320 112 G HA3 0.573 4.533 3.960 -0.000 0.000 0.320 112 G C 0.461 175.451 174.900 0.150 0.000 1.204 112 G CA 0.877 46.052 45.100 0.126 0.000 0.923 112 G HN 1.717 nan 8.290 nan 0.000 0.466 113 S N 1.535 117.350 115.700 0.192 0.000 4.139 113 S HA -0.339 4.131 4.470 -0.000 0.000 0.603 113 S C 1.888 176.656 174.600 0.279 0.000 1.897 113 S CA 1.569 59.935 58.200 0.277 0.000 4.241 113 S CB -1.409 61.965 63.200 0.289 0.000 0.221 113 S HN 1.389 nan 8.310 nan 0.000 0.488 114 L N 2.806 124.169 121.223 0.233 0.000 2.127 114 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 114 L C 2.473 179.495 176.870 0.253 0.000 1.089 114 L CA 2.971 57.945 54.840 0.224 0.000 0.757 114 L CB -1.353 40.771 42.059 0.109 0.000 0.899 114 L HN 0.701 nan 8.230 nan 0.000 0.434 115 G N -1.542 107.365 108.800 0.178 0.000 2.422 115 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 115 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 115 G C 1.577 176.517 174.900 0.067 0.000 1.140 115 G CA 0.655 45.795 45.100 0.067 0.000 0.775 115 G HN 0.599 nan 8.290 nan 0.000 0.545 116 A N 0.244 123.167 122.820 0.173 0.000 1.968 116 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 116 A C 2.077 179.843 177.584 0.304 0.000 1.169 116 A CA 1.242 53.392 52.037 0.189 0.000 0.638 116 A CB -0.433 18.715 19.000 0.247 0.000 0.812 116 A HN 0.371 nan 8.150 nan 0.000 0.446 117 F N 0.561 120.643 119.950 0.219 0.000 2.186 117 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 117 F C 2.146 178.042 175.800 0.159 0.000 1.090 117 F CA 1.677 59.814 58.000 0.228 0.000 1.307 117 F CB -0.177 38.958 39.000 0.224 0.000 1.019 117 F HN 0.022 nan 8.300 nan 0.000 0.489 118 V N 0.455 120.417 119.914 0.080 0.000 2.407 118 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 118 V C 2.739 178.718 176.094 -0.191 0.000 1.055 118 V CA 1.634 63.877 62.300 -0.095 0.000 1.049 118 V CB -1.490 30.253 31.823 -0.132 0.000 0.662 118 V HN 0.466 nan 8.190 nan 0.000 0.455 119 A N -1.155 121.576 122.820 -0.148 0.000 1.940 119 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 119 A C 2.131 179.558 177.584 -0.260 0.000 1.176 119 A CA 1.834 53.762 52.037 -0.182 0.000 0.631 119 A CB -0.756 18.152 19.000 -0.153 0.000 0.814 119 A HN 0.661 nan 8.150 nan 0.000 0.446 120 H N -0.310 118.631 119.070 -0.216 0.000 2.353 120 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 120 H C 2.111 177.212 175.328 -0.377 0.000 1.090 120 H CA 1.732 57.625 56.048 -0.257 0.000 1.327 120 H CB -0.258 29.395 29.762 -0.183 0.000 1.383 120 H HN 0.425 nan 8.280 nan 0.000 0.508 121 L N 0.388 121.406 121.223 -0.342 0.000 2.079 121 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 121 L C 2.694 179.431 176.870 -0.222 0.000 1.081 121 L CA 0.810 55.469 54.840 -0.301 0.000 0.752 121 L CB -0.470 41.417 42.059 -0.286 0.000 0.896 121 L HN 0.172 nan 8.230 nan 0.000 0.433 122 L N -0.631 120.460 121.223 -0.221 0.000 2.017 122 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 122 L C 2.517 179.309 176.870 -0.129 0.000 1.073 122 L CA 1.236 55.981 54.840 -0.158 0.000 0.745 122 L CB -0.417 41.539 42.059 -0.171 0.000 0.894 122 L HN 0.249 nan 8.230 nan 0.000 0.432 123 L N -0.488 120.547 121.223 -0.313 0.000 2.083 123 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 123 L C 2.755 179.275 176.870 -0.584 0.000 1.083 123 L CA 1.068 55.565 54.840 -0.572 0.000 0.752 123 L CB -0.712 40.643 42.059 -1.173 0.000 0.899 123 L HN 0.250 nan 8.230 nan 0.000 0.433 124 A N -0.556 121.980 122.820 -0.473 0.000 2.067 124 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 124 A C 1.894 179.431 177.584 -0.078 0.000 1.158 124 A CA 1.101 53.058 52.037 -0.133 0.000 0.661 124 A CB -0.251 18.744 19.000 -0.008 0.000 0.801 124 A HN 0.449 nan 8.150 nan 0.000 0.452 125 E N -1.463 118.677 120.200 -0.099 0.000 2.444 125 E HA 0.292 4.642 4.350 -0.000 0.000 0.191 125 E C 0.891 177.474 176.600 -0.028 0.000 1.041 125 E CA 0.217 56.586 56.400 -0.050 0.000 0.883 125 E CB 0.067 29.738 29.700 -0.049 0.000 1.024 125 E HN 0.685 nan 8.360 nan 0.000 0.470 126 G N 1.909 110.682 108.800 -0.046 0.000 2.141 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 126 G C -0.090 174.809 174.900 -0.003 0.000 0.984 126 G CA -0.170 44.910 45.100 -0.033 0.000 0.660 126 G HN 0.325 nan 8.290 nan 0.000 0.525 127 F N 2.428 122.293 119.950 -0.142 0.000 2.495 127 F HA 0.625 5.152 4.527 -0.000 0.000 0.365 127 F C 0.712 176.426 175.800 -0.142 0.000 1.090 127 F CA -1.031 56.891 58.000 -0.131 0.000 1.235 127 F CB 0.599 39.514 39.000 -0.142 0.000 1.119 127 F HN -0.005 nan 8.300 nan 0.000 0.562 128 R N 7.312 127.384 120.500 -0.715 0.000 2.724 128 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 128 R C -2.554 173.294 176.300 -0.753 0.000 1.481 128 R CA -1.570 54.167 56.100 -0.605 0.000 1.652 128 R CB 0.137 30.237 30.300 -0.332 0.000 1.175 128 R HN 0.479 nan 8.270 nan 0.000 0.613 129 P HA 0.220 nan 4.420 nan 0.000 0.277 129 P C 0.439 177.457 177.300 -0.469 0.000 1.276 129 P CA -0.524 62.179 63.100 -0.662 0.000 0.788 129 P CB 1.281 32.697 31.700 -0.474 0.000 1.114 130 R N -0.890 119.262 120.500 -0.581 0.000 2.236 130 R HA 0.226 4.566 4.340 -0.000 0.000 0.208 130 R C 1.089 177.206 176.300 -0.305 0.000 1.036 130 R CA 0.684 56.431 56.100 -0.589 0.000 1.001 130 R CB -0.685 28.994 30.300 -1.035 0.000 0.896 130 R HN 0.788 nan 8.270 nan 0.000 0.464 131 G N -1.041 107.691 108.800 -0.113 0.000 2.377 131 G HA2 0.319 4.279 3.960 -0.000 0.000 0.297 131 G HA3 0.319 4.279 3.960 -0.000 0.000 0.297 131 G C -1.817 173.279 174.900 0.326 0.000 1.547 131 G CA -0.693 44.548 45.100 0.234 0.000 0.833 131 G HN -0.088 nan 8.290 nan 0.000 0.583 132 V N 0.844 120.917 119.914 0.264 0.000 2.709 132 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 132 V C -0.214 175.885 176.094 0.009 0.000 1.062 132 V CA -0.703 61.667 62.300 0.117 0.000 0.901 132 V CB 1.788 33.596 31.823 -0.024 0.000 1.003 132 V HN 0.699 nan 8.190 nan 0.000 0.425 133 L N 3.887 125.071 121.223 -0.065 0.000 2.296 133 L HA 0.806 5.146 4.340 -0.000 0.000 0.286 133 L C 0.247 176.892 176.870 -0.375 0.000 1.023 133 L CA -0.537 54.091 54.840 -0.353 0.000 0.812 133 L CB 1.715 43.546 42.059 -0.379 0.000 1.223 133 L HN 0.753 nan 8.230 nan 0.000 0.421 134 A N 4.541 127.032 122.820 -0.548 0.000 2.394 134 A HA 0.659 4.979 4.320 -0.000 0.000 0.333 134 A C -0.870 176.524 177.584 -0.316 0.000 1.397 134 A CA -0.332 51.441 52.037 -0.440 0.000 0.884 134 A CB -0.073 18.418 19.000 -0.848 0.000 1.147 134 A HN 0.515 nan 8.150 nan 0.000 0.505 135 F N 2.448 122.368 119.950 -0.050 0.000 2.394 135 F HA 0.392 4.919 4.527 -0.000 0.000 0.340 135 F C 1.432 177.252 175.800 0.034 0.000 1.105 135 F CA -0.128 57.871 58.000 -0.001 0.000 1.124 135 F CB 1.016 39.986 39.000 -0.050 0.000 1.145 135 F HN 0.654 nan 8.300 nan 0.000 0.505 136 I N 0.822 121.519 120.570 0.212 0.000 6.313 136 I HA -0.240 3.930 4.170 -0.000 0.000 0.126 136 I C -0.122 176.163 176.117 0.281 0.000 1.598 136 I CA 0.725 62.012 61.300 -0.021 0.000 2.457 136 I CB -1.893 35.943 38.000 -0.272 0.000 3.027 136 I HN 0.664 nan 8.210 nan 0.000 0.280 137 G N 0.787 109.903 108.800 0.527 0.000 2.782 137 G HA2 0.779 4.739 3.960 -0.000 0.000 0.304 137 G HA3 0.779 4.739 3.960 -0.000 0.000 0.304 137 G C -1.316 173.945 174.900 0.600 0.000 1.315 137 G CA -0.083 45.344 45.100 0.546 0.000 0.791 137 G HN 0.820 nan 8.290 nan 0.000 0.519 138 S N -2.598 113.411 115.700 0.514 0.000 2.565 138 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 138 S C 0.542 175.282 174.600 0.232 0.000 1.153 138 S CA 0.540 58.925 58.200 0.309 0.000 0.835 138 S CB 1.266 64.610 63.200 0.241 0.000 1.122 138 S HN 1.588 nan 8.310 nan 0.000 0.462 139 G N 1.010 109.694 108.800 -0.192 0.000 3.189 139 G HA2 0.335 4.295 3.960 -0.000 0.000 0.225 139 G HA3 0.335 4.295 3.960 -0.000 0.000 0.225 139 G C -0.406 174.332 174.900 -0.270 0.000 1.159 139 G CA 0.011 44.728 45.100 -0.638 0.000 0.763 139 G HN 0.397 nan 8.290 nan 0.000 0.549 140 F N 1.082 121.086 119.950 0.090 0.000 2.492 140 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 140 F C -1.672 174.049 175.800 -0.131 0.000 1.079 140 F CA -2.480 55.538 58.000 0.030 0.000 0.967 140 F CB 2.311 41.273 39.000 -0.063 0.000 1.169 140 F HN -0.154 nan 8.300 nan 0.000 0.472 144 L N 5.742 127.051 121.223 0.144 0.000 2.282 144 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 144 L C -2.270 174.606 176.870 0.010 0.000 1.075 144 L CA -1.362 53.503 54.840 0.042 0.000 0.839 144 L CB 0.380 42.349 42.059 -0.151 0.000 1.219 144 L HN 0.499 nan 8.230 nan 0.000 0.434 145 P HA 0.066 nan 4.420 nan 0.000 0.264 145 P C 0.033 177.331 177.300 -0.004 0.000 1.183 145 P CA -0.037 63.074 63.100 0.019 0.000 0.763 145 P CB 0.636 32.358 31.700 0.036 0.000 0.807 146 Q N 1.406 121.202 119.800 -0.006 0.000 2.439 146 Q HA -0.005 4.335 4.340 -0.000 0.000 0.211 146 Q C 1.782 177.777 176.000 -0.009 0.000 0.978 146 Q CA 1.484 57.280 55.803 -0.012 0.000 0.897 146 Q CB -0.468 28.264 28.738 -0.010 0.000 0.956 146 Q HN 0.657 nan 8.270 nan 0.000 0.483 147 G N -0.690 108.109 108.800 -0.002 0.000 3.448 147 G HA2 0.058 4.018 3.960 -0.000 0.000 0.261 147 G HA3 0.058 4.018 3.960 -0.000 0.000 0.261 147 G C -0.003 174.903 174.900 0.009 0.000 1.173 147 G CA -0.280 44.821 45.100 0.001 0.000 0.835 147 G HN -0.005 nan 8.290 nan 0.000 0.534 148 Q N 0.060 119.864 119.800 0.007 0.000 2.306 148 Q HA 0.446 4.786 4.340 -0.000 0.000 0.265 148 Q C -0.919 175.081 176.000 -0.000 0.000 1.022 148 Q CA -0.568 55.247 55.803 0.019 0.000 0.853 148 Q CB 2.895 31.653 28.738 0.033 0.000 1.327 148 Q HN -0.017 nan 8.270 nan 0.000 0.449 149 V N 2.186 122.107 119.914 0.012 0.000 2.350 149 V HA 0.348 4.468 4.120 -0.000 0.000 0.276 149 V C -0.271 175.825 176.094 0.003 0.000 1.028 149 V CA -0.552 61.750 62.300 0.004 0.000 0.860 149 V CB 1.498 33.330 31.823 0.013 0.000 0.990 149 V HN 0.446 nan 8.190 nan 0.000 0.453 150 V N 4.860 124.763 119.914 -0.019 0.000 2.380 150 V HA 0.419 4.538 4.120 -0.000 0.000 0.286 150 V C 0.390 176.481 176.094 -0.004 0.000 1.015 150 V CA -0.268 62.022 62.300 -0.016 0.000 0.834 150 V CB 1.331 33.108 31.823 -0.077 0.000 1.009 150 V HN 0.962 nan 8.190 nan 0.000 0.428 151 E N 1.133 121.344 120.200 0.017 0.000 2.453 151 E HA 0.070 4.420 4.350 -0.000 0.000 0.211 151 E C 0.342 176.962 176.600 0.033 0.000 0.897 151 E CA -0.263 56.150 56.400 0.020 0.000 1.063 151 E CB 0.557 30.268 29.700 0.019 0.000 1.080 151 E HN 0.717 nan 8.360 nan 0.000 0.512 152 D N 2.111 122.538 120.400 0.046 0.000 2.451 152 D HA -0.026 4.614 4.640 -0.000 0.000 0.254 152 D C -1.772 174.566 176.300 0.062 0.000 1.204 152 D CA -1.592 52.442 54.000 0.057 0.000 0.896 152 D CB 1.243 42.087 40.800 0.074 0.000 1.136 152 D HN -0.112 nan 8.370 nan 0.000 0.499 153 P HA -0.030 nan 4.420 nan 0.000 0.220 153 P C 1.238 178.578 177.300 0.067 0.000 1.148 153 P CA 0.995 64.127 63.100 0.054 0.000 0.803 153 P CB 0.208 31.933 31.700 0.042 0.000 0.782 154 G N -0.592 108.252 108.800 0.073 0.000 2.421 154 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 154 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 154 G C 1.507 176.474 174.900 0.112 0.000 1.143 154 G CA 0.418 45.569 45.100 0.084 0.000 0.784 154 G HN 0.174 nan 8.290 nan 0.000 0.541 155 V N 0.622 120.615 119.914 0.132 0.000 2.535 155 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 155 V C 2.809 179.022 176.094 0.198 0.000 1.045 155 V CA 0.778 63.188 62.300 0.184 0.000 1.058 155 V CB -0.189 31.763 31.823 0.214 0.000 0.689 155 V HN 0.308 nan 8.190 nan 0.000 0.461 156 L N 0.445 121.752 121.223 0.140 0.000 2.079 156 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 156 L C 2.715 179.670 176.870 0.141 0.000 1.081 156 L CA 1.603 56.522 54.840 0.133 0.000 0.752 156 L CB -0.749 41.352 42.059 0.071 0.000 0.896 156 L HN 0.369 nan 8.230 nan 0.000 0.433 157 A N -0.026 122.856 122.820 0.103 0.000 1.972 157 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 157 A C 2.232 179.856 177.584 0.068 0.000 1.169 157 A CA 1.338 53.422 52.037 0.078 0.000 0.635 157 A CB -0.597 18.438 19.000 0.059 0.000 0.810 157 A HN 0.396 nan 8.150 nan 0.000 0.446 158 L N -2.512 118.750 121.223 0.065 0.000 2.156 158 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 158 L C 2.415 179.217 176.870 -0.113 0.000 1.095 158 L CA 1.139 55.969 54.840 -0.017 0.000 0.770 158 L CB -0.512 41.508 42.059 -0.065 0.000 0.914 158 L HN 0.450 nan 8.230 nan 0.000 0.439 159 Y N -0.291 119.988 120.300 -0.034 0.000 2.337 159 Y HA -0.187 4.363 4.550 -0.000 0.000 0.293 159 Y C 2.817 178.733 175.900 0.026 0.000 1.123 159 Y CA 1.132 59.223 58.100 -0.014 0.000 1.201 159 Y CB -0.106 38.337 38.460 -0.029 0.000 1.011 159 Y HN 0.182 nan 8.280 nan 0.000 0.545 160 Q N 0.227 120.118 119.800 0.151 0.000 2.079 160 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 160 Q C 0.097 176.139 176.000 0.070 0.000 0.974 160 Q CA 1.186 57.050 55.803 0.102 0.000 0.840 160 Q CB 0.060 28.846 28.738 0.079 0.000 0.898 160 Q HN 0.288 nan 8.270 nan 0.000 0.430 161 A N 1.476 124.320 122.820 0.040 0.000 2.984 161 A HA 0.453 4.773 4.320 -0.000 0.000 0.320 161 A C -2.681 174.883 177.584 -0.033 0.000 1.142 161 A CA -1.324 50.721 52.037 0.014 0.000 0.772 161 A CB 0.865 19.873 19.000 0.013 0.000 1.195 161 A HN 0.120 nan 8.150 nan 0.000 0.459 162 P HA 0.099 nan 4.420 nan 0.000 0.268 162 P C -1.640 175.526 177.300 -0.223 0.000 1.208 162 P CA -0.890 62.102 63.100 -0.180 0.000 0.777 162 P CB 0.742 32.228 31.700 -0.358 0.000 0.875 163 P HA -0.218 nan 4.420 nan 0.000 0.216 163 P C 0.968 178.237 177.300 -0.053 0.000 1.150 163 P CA 1.722 64.761 63.100 -0.102 0.000 0.837 163 P CB -0.386 31.223 31.700 -0.152 0.000 0.786 164 A N 0.076 122.693 122.820 -0.338 0.000 2.178 164 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 164 A C 2.031 179.419 177.584 -0.328 0.000 1.157 164 A CA 1.968 53.770 52.037 -0.391 0.000 0.689 164 A CB -1.678 16.926 19.000 -0.660 0.000 0.787 164 A HN 0.406 nan 8.150 nan 0.000 0.465 165 T N -3.853 110.529 114.554 -0.286 0.000 3.129 165 T HA 0.173 4.522 4.350 -0.000 0.000 0.251 165 T C 1.006 175.650 174.700 -0.092 0.000 1.117 165 T CA 0.093 62.130 62.100 -0.105 0.000 1.034 165 T CB -0.182 68.671 68.868 -0.026 0.000 0.968 165 T HN 0.434 nan 8.240 nan 0.000 0.526 166 R N 0.545 120.976 120.500 -0.116 0.000 2.791 166 R HA 0.361 4.701 4.340 -0.000 0.000 0.357 166 R C 1.966 178.145 176.300 -0.203 0.000 1.173 166 R CA -0.177 55.864 56.100 -0.099 0.000 1.060 166 R CB 0.134 30.442 30.300 0.013 0.000 1.406 166 R HN 0.418 nan 8.270 nan 0.000 0.580 167 G N 1.835 110.332 108.800 -0.505 0.000 2.462 167 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 167 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 167 G C 1.396 175.934 174.900 -0.603 0.000 1.121 167 G CA 0.616 45.297 45.100 -0.699 0.000 0.758 167 G HN 0.429 nan 8.290 nan 0.000 0.559 168 E N 1.052 120.751 120.200 -0.834 0.000 2.265 168 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 168 E C 2.178 178.714 176.600 -0.108 0.000 0.996 168 E CA 1.061 57.240 56.400 -0.368 0.000 0.832 168 E CB -0.447 29.122 29.700 -0.219 0.000 0.756 168 E HN 0.377 nan 8.360 nan 0.000 0.491 169 A N 0.039 122.846 122.820 -0.020 0.000 2.218 169 A HA 0.107 4.427 4.320 -0.000 0.000 0.209 169 A C 1.450 179.110 177.584 0.127 0.000 1.168 169 A CA -0.214 51.857 52.037 0.056 0.000 0.804 169 A CB -0.616 18.419 19.000 0.058 0.000 0.834 169 A HN 0.281 nan 8.150 nan 0.000 0.482 170 Y N -0.420 119.821 120.300 -0.099 0.000 2.561 170 Y HA 0.141 4.691 4.550 -0.000 0.000 0.291 170 Y C 2.014 177.821 175.900 -0.154 0.000 1.141 170 Y CA 0.303 58.361 58.100 -0.071 0.000 1.303 170 Y CB 0.133 38.633 38.460 0.066 0.000 1.015 170 Y HN 0.481 nan 8.280 nan 0.000 0.547 171 G N 0.454 109.228 108.800 -0.043 0.000 2.203 171 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 171 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 171 G C 1.068 175.821 174.900 -0.245 0.000 1.012 171 G CA 0.344 45.364 45.100 -0.133 0.000 0.749 171 G HN 0.965 nan 8.290 nan 0.000 0.512 172 G N -2.286 106.230 108.800 -0.473 0.000 2.225 172 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.267 172 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.267 172 G C 0.570 175.253 174.900 -0.362 0.000 1.024 172 G CA 0.565 45.183 45.100 -0.803 0.000 0.784 172 G HN 1.652 nan 8.290 nan 0.000 0.507 173 V N 1.349 121.177 119.914 -0.143 0.000 2.599 173 V HA 0.178 4.298 4.120 -0.000 0.000 0.300 173 V C -1.071 175.060 176.094 0.063 0.000 1.034 173 V CA -0.589 61.664 62.300 -0.078 0.000 1.115 173 V CB 0.945 32.722 31.823 -0.077 0.000 0.934 173 V HN 0.184 nan 8.190 nan 0.000 0.485 174 P HA 0.141 nan 4.420 nan 0.000 0.262 174 P C -0.871 176.538 177.300 0.181 0.000 1.182 174 P CA 0.164 63.138 63.100 -0.211 0.000 0.761 174 P CB 0.379 31.444 31.700 -1.058 0.000 0.795 175 L N 5.108 126.493 121.223 0.271 0.000 2.476 175 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 175 L C -1.946 174.821 176.870 -0.172 0.000 0.965 175 L CA -0.806 54.065 54.840 0.053 0.000 0.845 175 L CB 1.865 43.929 42.059 0.008 0.000 1.259 175 L HN 0.100 nan 8.230 nan 0.000 0.403 176 L N 4.765 125.633 121.223 -0.592 0.000 2.333 176 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 176 L C -1.134 175.461 176.870 -0.459 0.000 1.004 176 L CA -0.009 54.380 54.840 -0.751 0.000 0.820 176 L CB 1.179 42.281 42.059 -1.596 0.000 1.247 176 L HN 0.633 nan 8.230 nan 0.000 0.416 177 H N 5.496 124.437 119.070 -0.215 0.000 2.489 177 H HA 0.528 5.084 4.556 -0.000 0.000 0.322 177 H C -1.190 174.120 175.328 -0.029 0.000 1.091 177 H CA -0.307 55.694 56.048 -0.079 0.000 1.291 177 H CB 1.724 31.501 29.762 0.025 0.000 1.436 177 H HN 0.508 nan 8.280 nan 0.000 0.480 178 L N 3.924 125.201 121.223 0.089 0.000 2.356 178 L HA 0.319 4.659 4.340 -0.000 0.000 0.277 178 L C -0.355 176.713 176.870 0.330 0.000 0.996 178 L CA -0.294 54.679 54.840 0.222 0.000 0.822 178 L CB 1.695 43.812 42.059 0.096 0.000 1.256 178 L HN 0.616 nan 8.230 nan 0.000 0.413 179 H N 0.420 119.600 119.070 0.184 0.000 3.016 179 H HA 0.736 5.292 4.556 -0.000 0.000 0.362 179 H C -0.426 174.944 175.328 0.069 0.000 1.233 179 H CA -0.483 55.649 56.048 0.140 0.000 1.124 179 H CB 2.161 31.987 29.762 0.107 0.000 1.850 179 H HN 0.665 nan 8.280 nan 0.000 0.549 180 G N 0.090 108.897 108.800 0.011 0.000 2.356 180 G HA2 0.341 4.301 3.960 -0.000 0.000 0.322 180 G HA3 0.341 4.301 3.960 -0.000 0.000 0.322 180 G C 0.772 175.745 174.900 0.122 0.000 1.125 180 G CA -0.002 45.122 45.100 0.040 0.000 0.885 180 G HN 0.689 nan 8.290 nan 0.000 0.467 181 S N 1.923 117.662 115.700 0.065 0.000 2.419 181 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 181 S C 1.608 176.258 174.600 0.084 0.000 1.016 181 S CA 0.563 58.809 58.200 0.076 0.000 0.974 181 S CB -0.043 63.172 63.200 0.025 0.000 0.786 181 S HN 0.564 nan 8.310 nan 0.000 0.492 182 R N 1.346 121.866 120.500 0.033 0.000 2.480 182 R HA 0.270 4.609 4.340 -0.000 0.000 0.277 182 R C -0.490 175.708 176.300 -0.170 0.000 1.008 182 R CA -0.134 55.946 56.100 -0.034 0.000 1.090 182 R CB -0.102 30.149 30.300 -0.082 0.000 1.234 182 R HN 0.371 nan 8.270 nan 0.000 0.549 183 D N 0.712 121.121 120.400 0.016 0.000 2.417 183 D HA -0.036 4.604 4.640 -0.000 0.000 0.250 183 D C 0.401 176.784 176.300 0.140 0.000 1.166 183 D CA 0.531 54.557 54.000 0.043 0.000 0.881 183 D CB 0.633 41.522 40.800 0.148 0.000 1.164 183 D HN 0.365 nan 8.370 nan 0.000 0.467 184 H N 2.717 121.822 119.070 0.058 0.000 2.705 184 H HA 0.212 4.768 4.556 -0.000 0.000 0.269 184 H C 1.555 176.874 175.328 -0.016 0.000 0.998 184 H CA -0.211 55.854 56.048 0.027 0.000 1.193 184 H CB 1.066 30.839 29.762 0.018 0.000 1.485 184 H HN 0.364 nan 8.280 nan 0.000 0.521 185 I N 0.350 120.917 120.570 -0.005 0.000 2.585 185 I HA -0.036 4.134 4.170 -0.000 0.000 0.254 185 I C 0.006 176.070 176.117 -0.088 0.000 1.129 185 I CA 0.630 61.828 61.300 -0.169 0.000 1.455 185 I CB 0.779 38.441 38.000 -0.563 0.000 1.111 185 I HN -0.053 nan 8.210 nan 0.000 0.433 186 V N 2.539 122.465 119.914 0.019 0.000 2.385 186 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 186 V C -2.489 173.792 176.094 0.313 0.000 1.012 186 V CA -1.603 60.817 62.300 0.200 0.000 0.832 186 V CB 0.997 33.041 31.823 0.368 0.000 1.028 186 V HN -0.038 nan 8.190 nan 0.000 0.436 187 P HA 0.036 nan 4.420 nan 0.000 0.266 187 P C 0.955 178.309 177.300 0.090 0.000 1.195 187 P CA -0.067 63.129 63.100 0.159 0.000 0.768 187 P CB 0.848 32.590 31.700 0.071 0.000 0.838 188 L N 4.764 126.035 121.223 0.081 0.000 2.051 188 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 188 L C 2.069 178.834 176.870 -0.175 0.000 1.076 188 L CA 2.549 57.320 54.840 -0.116 0.000 0.758 188 L CB -1.383 40.681 42.059 0.008 0.000 0.890 188 L HN 0.430 nan 8.230 nan 0.000 0.433 189 A N -0.768 121.999 122.820 -0.089 0.000 2.076 189 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 189 A C 1.576 179.076 177.584 -0.140 0.000 1.160 189 A CA 0.841 52.815 52.037 -0.105 0.000 0.653 189 A CB -0.493 18.460 19.000 -0.077 0.000 0.801 189 A HN 0.398 nan 8.150 nan 0.000 0.455 193 K N 1.520 121.843 120.400 -0.129 0.000 2.057 193 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 193 K C 1.782 178.410 176.600 0.047 0.000 1.049 193 K CA 1.998 58.212 56.287 -0.121 0.000 0.931 193 K CB -0.010 32.306 32.500 -0.308 0.000 0.714 193 K HN 0.007 nan 8.250 nan 0.000 0.440 194 T N 2.033 116.634 114.554 0.077 0.000 2.652 194 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 194 T C 1.794 176.495 174.700 0.001 0.000 1.039 194 T CA 1.460 63.628 62.100 0.114 0.000 1.153 194 T CB -0.147 68.642 68.868 -0.132 0.000 0.863 194 T HN 0.178 nan 8.240 nan 0.000 0.428 195 L N 0.624 121.799 121.223 -0.081 0.000 2.093 195 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 195 L C 2.794 179.639 176.870 -0.042 0.000 1.085 195 L CA 1.151 55.947 54.840 -0.073 0.000 0.755 195 L CB -0.454 41.554 42.059 -0.085 0.000 0.904 195 L HN 0.225 nan 8.230 nan 0.000 0.435 196 E N 0.714 120.900 120.200 -0.023 0.000 2.106 196 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 196 E C 2.087 178.701 176.600 0.023 0.000 0.984 196 E CA 1.443 57.838 56.400 -0.009 0.000 0.806 196 E CB -0.041 29.648 29.700 -0.019 0.000 0.750 196 E HN 0.348 nan 8.360 nan 0.000 0.458 197 A N 0.146 123.007 122.820 0.068 0.000 1.969 197 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 197 A C 2.216 179.852 177.584 0.087 0.000 1.169 197 A CA 1.165 53.266 52.037 0.105 0.000 0.635 197 A CB -0.456 18.664 19.000 0.200 0.000 0.810 197 A HN 0.333 nan 8.150 nan 0.000 0.445 198 L N -1.297 119.941 121.223 0.024 0.000 2.270 198 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 198 L C 2.575 179.508 176.870 0.106 0.000 1.104 198 L CA 0.806 55.663 54.840 0.027 0.000 0.804 198 L CB -0.415 41.546 42.059 -0.164 0.000 0.937 198 L HN 0.476 nan 8.230 nan 0.000 0.450 199 R N 1.337 121.851 120.500 0.024 0.000 2.134 199 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 199 R C -0.597 175.729 176.300 0.043 0.000 1.143 199 R CA 2.067 58.186 56.100 0.031 0.000 0.957 199 R CB -1.256 29.044 30.300 0.001 0.000 0.867 199 R HN 0.248 nan 8.270 nan 0.000 0.441 200 P HA -0.110 nan 4.420 nan 0.000 0.226 200 P C 0.072 177.224 177.300 -0.246 0.000 1.153 200 P CA 1.322 64.309 63.100 -0.188 0.000 0.777 200 P CB -0.120 31.392 31.700 -0.313 0.000 0.794 201 H N -2.657 116.470 119.070 0.094 0.000 2.529 201 H HA 0.173 4.729 4.556 -0.000 0.000 0.277 201 H C -0.105 175.263 175.328 0.067 0.000 1.004 201 H CA 0.140 56.228 56.048 0.067 0.000 1.167 201 H CB 0.030 29.816 29.762 0.040 0.000 1.445 201 H HN 0.202 nan 8.280 nan 0.000 0.554 202 Y N 1.625 121.956 120.300 0.052 0.000 2.495 202 Y HA 0.214 4.764 4.550 -0.000 0.000 0.362 202 Y C -1.562 174.356 175.900 0.031 0.000 0.956 202 Y CA -2.197 55.929 58.100 0.044 0.000 1.127 202 Y CB 1.076 39.565 38.460 0.047 0.000 1.173 202 Y HN 0.086 nan 8.280 nan 0.000 0.639 203 P HA -0.117 nan 4.420 nan 0.000 0.226 203 P C 0.205 177.550 177.300 0.074 0.000 1.153 203 P CA 1.314 64.454 63.100 0.067 0.000 0.777 203 P CB 0.540 32.256 31.700 0.026 0.000 0.794 204 E N -0.088 120.160 120.200 0.081 0.000 2.451 204 E HA 0.296 4.646 4.350 -0.000 0.000 0.194 204 E C 1.080 177.770 176.600 0.149 0.000 1.027 204 E CA 0.060 56.514 56.400 0.091 0.000 0.914 204 E CB 0.134 29.869 29.700 0.060 0.000 1.054 204 E HN 0.177 nan 8.360 nan 0.000 0.461 205 G N 2.594 111.505 108.800 0.186 0.000 2.528 205 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.262 205 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.262 205 G C 0.308 175.395 174.900 0.311 0.000 1.200 205 G CA 0.041 45.281 45.100 0.233 0.000 0.951 205 G HN 0.347 nan 8.290 nan 0.000 0.566 206 R N -2.610 118.093 120.500 0.339 0.000 3.840 206 R HA -0.199 4.141 4.340 -0.000 0.000 0.464 206 R C 0.389 176.882 176.300 0.321 0.000 0.986 206 R CA 1.363 57.651 56.100 0.314 0.000 1.305 206 R CB -1.772 28.542 30.300 0.023 0.000 1.950 206 R HN 1.200 nan 8.270 nan 0.000 0.526 207 L N 0.580 121.938 121.223 0.224 0.000 2.317 207 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 207 L C -0.313 176.614 176.870 0.095 0.000 1.024 207 L CA 0.037 54.875 54.840 -0.003 0.000 0.810 207 L CB 1.804 43.706 42.059 -0.261 0.000 1.240 207 L HN 0.193 nan 8.230 nan 0.000 0.427 208 A N 4.868 127.719 122.820 0.052 0.000 2.599 208 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 208 A C -1.481 176.109 177.584 0.009 0.000 1.101 208 A CA -0.784 51.294 52.037 0.068 0.000 0.674 208 A CB 1.594 20.694 19.000 0.166 0.000 1.277 208 A HN 0.781 nan 8.150 nan 0.000 0.419 209 R N -0.372 120.156 120.500 0.048 0.000 2.771 209 R HA 0.819 5.159 4.340 -0.000 0.000 0.274 209 R C -2.049 174.332 176.300 0.135 0.000 0.987 209 R CA -0.562 55.579 56.100 0.069 0.000 0.908 209 R CB 1.639 31.963 30.300 0.040 0.000 1.213 209 R HN 0.903 nan 8.270 nan 0.000 0.468 210 F N 2.020 121.969 119.950 -0.000 0.000 2.539 210 F HA 0.545 5.072 4.527 -0.000 0.000 0.318 210 F C -1.709 174.125 175.800 0.057 0.000 1.135 210 F CA -0.763 57.246 58.000 0.015 0.000 0.915 210 F CB 2.085 41.081 39.000 -0.007 0.000 1.176 210 F HN 0.291 nan 8.300 nan 0.000 0.440 211 V N 5.523 124.996 119.914 -0.734 0.000 2.540 211 V HA 0.352 4.472 4.120 -0.000 0.000 0.302 211 V C -0.688 174.956 176.094 -0.750 0.000 1.035 211 V CA -0.852 61.148 62.300 -0.499 0.000 0.873 211 V CB 1.726 33.427 31.823 -0.203 0.000 0.992 211 V HN 0.763 nan 8.190 nan 0.000 0.428 212 E N 3.814 123.740 120.200 -0.456 0.000 2.109 212 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 212 E C -0.555 175.978 176.600 -0.111 0.000 0.954 212 E CA -0.641 55.605 56.400 -0.256 0.000 0.779 212 E CB 0.874 30.576 29.700 0.003 0.000 1.093 212 E HN 0.603 nan 8.360 nan 0.000 0.401 213 E N 2.928 123.072 120.200 -0.093 0.000 2.324 213 E HA 0.162 4.512 4.350 -0.000 0.000 0.271 213 E C 0.805 177.395 176.600 -0.016 0.000 1.028 213 E CA 0.771 57.144 56.400 -0.045 0.000 0.890 213 E CB 1.277 30.954 29.700 -0.038 0.000 1.004 213 E HN 0.944 nan 8.360 nan 0.000 0.431 214 G N 2.373 111.170 108.800 -0.006 0.000 2.234 214 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 214 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 214 G C 0.552 175.449 174.900 -0.005 0.000 0.997 214 G CA 0.057 45.157 45.100 -0.001 0.000 0.623 214 G HN 0.808 nan 8.290 nan 0.000 0.514 215 A N 0.419 123.238 122.820 -0.001 0.000 2.366 215 A HA 0.791 5.111 4.320 -0.000 0.000 0.249 215 A C 1.194 178.769 177.584 -0.016 0.000 1.084 215 A CA 1.275 53.312 52.037 -0.000 0.000 0.794 215 A CB 0.563 19.575 19.000 0.020 0.000 1.034 215 A HN 1.703 nan 8.150 nan 0.000 0.491 216 G N -1.263 107.523 108.800 -0.024 0.000 3.099 216 G HA2 0.395 4.355 3.960 -0.000 0.000 0.151 216 G HA3 0.395 4.355 3.960 -0.000 0.000 0.151 216 G C -0.363 174.541 174.900 0.006 0.000 1.265 216 G CA -0.191 44.889 45.100 -0.035 0.000 0.981 216 G HN 0.868 nan 8.290 nan 0.000 0.601 217 H N 0.563 119.590 119.070 -0.071 0.000 2.640 217 H HA 0.482 5.038 4.556 -0.000 0.000 0.220 217 H C -0.067 175.249 175.328 -0.020 0.000 1.852 217 H CA 0.266 56.283 56.048 -0.051 0.000 1.275 217 H CB -0.784 28.972 29.762 -0.010 0.000 1.675 217 H HN 0.501 nan 8.280 nan 0.000 0.523 218 T N -0.367 114.109 114.554 -0.130 0.000 2.900 218 T HA 0.238 4.588 4.350 -0.000 0.000 0.303 218 T C -0.558 174.064 174.700 -0.130 0.000 1.142 218 T CA -1.105 60.923 62.100 -0.120 0.000 1.007 218 T CB 1.307 70.150 68.868 -0.043 0.000 1.156 218 T HN 0.289 nan 8.240 nan 0.000 0.490 219 L N 3.858 124.977 121.223 -0.172 0.000 2.328 219 L HA 0.380 4.720 4.340 -0.000 0.000 0.280 219 L C 0.887 177.665 176.870 -0.153 0.000 1.111 219 L CA -0.382 54.328 54.840 -0.216 0.000 0.909 219 L CB -0.096 41.693 42.059 -0.450 0.000 1.277 219 L HN 1.085 nan 8.230 nan 0.000 0.433 220 T N 0.941 115.472 114.554 -0.038 0.000 2.813 220 T HA 0.239 4.589 4.350 -0.000 0.000 0.297 220 T C -1.588 173.109 174.700 -0.005 0.000 1.036 220 T CA -1.304 60.793 62.100 -0.005 0.000 1.044 220 T CB 0.873 69.775 68.868 0.056 0.000 0.993 220 T HN 0.334 nan 8.240 nan 0.000 0.535 221 P HA 0.029 nan 4.420 nan 0.000 0.216 221 P C 0.838 178.155 177.300 0.028 0.000 1.150 221 P CA 0.233 63.334 63.100 0.002 0.000 0.837 221 P CB -0.085 31.619 31.700 0.006 0.000 0.786 225 R N 0.484 121.022 120.500 0.063 0.000 2.081 225 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 225 R C 1.932 178.160 176.300 -0.120 0.000 1.131 225 R CA 1.805 57.885 56.100 -0.034 0.000 0.960 225 R CB -0.442 29.826 30.300 -0.054 0.000 0.856 225 R HN 0.387 nan 8.270 nan 0.000 0.436 226 V N 0.147 119.936 119.914 -0.209 0.000 2.427 226 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 226 V C 2.446 178.438 176.094 -0.170 0.000 1.051 226 V CA 2.015 64.124 62.300 -0.318 0.000 1.048 226 V CB -0.861 30.479 31.823 -0.806 0.000 0.666 226 V HN 0.502 nan 8.190 nan 0.000 0.456 227 G N -0.140 108.618 108.800 -0.070 0.000 2.418 227 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 227 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 227 G C 1.566 176.419 174.900 -0.078 0.000 1.158 227 G CA 1.079 46.173 45.100 -0.009 0.000 0.771 227 G HN 0.444 nan 8.290 nan 0.000 0.545 228 L N 1.384 122.427 121.223 -0.299 0.000 2.083 228 L HA 0.170 4.510 4.340 -0.000 0.000 0.209 228 L C 2.987 179.650 176.870 -0.346 0.000 1.083 228 L CA 1.988 56.408 54.840 -0.700 0.000 0.752 228 L CB -0.718 40.804 42.059 -0.896 0.000 0.899 228 L HN 0.231 nan 8.230 nan 0.000 0.433 229 A N -1.064 121.646 122.820 -0.183 0.000 1.898 229 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 229 A C 2.269 179.839 177.584 -0.023 0.000 1.181 229 A CA 1.709 53.688 52.037 -0.096 0.000 0.620 229 A CB -1.154 17.800 19.000 -0.076 0.000 0.819 229 A HN 0.507 nan 8.150 nan 0.000 0.442 230 F N 0.655 120.533 119.950 -0.119 0.000 2.126 230 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 230 F C 1.944 177.779 175.800 0.057 0.000 1.096 230 F CA 1.733 59.738 58.000 0.009 0.000 1.255 230 F CB -0.188 38.830 39.000 0.030 0.000 0.997 230 F HN 0.141 nan 8.300 nan 0.000 0.479 231 L N -0.207 121.002 121.223 -0.022 0.000 2.027 231 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 231 L C 2.378 179.115 176.870 -0.221 0.000 1.074 231 L CA 1.669 56.305 54.840 -0.340 0.000 0.745 231 L CB -0.858 40.721 42.059 -0.801 0.000 0.898 231 L HN 0.144 nan 8.230 nan 0.000 0.433 232 E N -0.818 119.320 120.200 -0.105 0.000 2.110 232 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 232 E C 2.024 178.577 176.600 -0.080 0.000 0.988 232 E CA 1.305 57.707 56.400 0.003 0.000 0.804 232 E CB -0.184 29.516 29.700 -0.001 0.000 0.745 232 E HN 0.505 nan 8.360 nan 0.000 0.458 233 H N -0.482 118.433 119.070 -0.258 0.000 2.321 233 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 233 H C 1.493 176.520 175.328 -0.501 0.000 1.087 233 H CA 1.918 57.706 56.048 -0.433 0.000 1.319 233 H CB -0.257 29.120 29.762 -0.641 0.000 1.379 233 H HN 0.178 nan 8.280 nan 0.000 0.501 234 W N -0.442 120.746 121.300 -0.187 0.000 2.467 234 W HA -0.010 4.650 4.660 -0.000 0.000 0.275 234 W C 2.126 178.684 176.519 0.064 0.000 1.239 234 W CA 0.344 57.621 57.345 -0.114 0.000 1.266 234 W CB -0.054 29.401 29.460 -0.009 0.000 1.112 234 W HN 0.266 nan 8.180 nan 0.000 0.576 235 L N 0.791 122.180 121.223 0.277 0.000 2.109 235 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 235 L C 1.788 178.707 176.870 0.082 0.000 1.086 235 L CA 2.040 57.072 54.840 0.319 0.000 0.760 235 L CB -0.642 41.553 42.059 0.227 0.000 0.910 235 L HN -0.030 nan 8.230 nan 0.000 0.437 236 E N 0.139 120.307 120.200 -0.054 0.000 2.435 236 E HA 0.157 4.507 4.350 -0.000 0.000 0.195 236 E C 0.891 177.395 176.600 -0.160 0.000 1.029 236 E CA 0.305 56.639 56.400 -0.110 0.000 0.865 236 E CB -0.089 29.528 29.700 -0.139 0.000 0.833 236 E HN 0.554 nan 8.360 nan 0.000 0.510 237 A N 2.444 125.127 122.820 -0.230 0.000 2.511 237 A HA 0.191 4.511 4.320 -0.000 0.000 0.242 237 A C 0.417 177.955 177.584 -0.076 0.000 1.069 237 A CA 0.026 51.919 52.037 -0.240 0.000 0.763 237 A CB 0.122 18.958 19.000 -0.274 0.000 1.001 237 A HN 0.210 nan 8.150 nan 0.000 0.498 238 R N 0.000 120.460 120.500 -0.066 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 238 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535