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 3kir_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.847 175.900 -0.089 0.000 1.272 3 Y CA 0.000 58.046 58.100 -0.089 0.000 1.940 3 Y CB 0.000 38.402 38.460 -0.096 0.000 1.050 4 R N 2.422 122.975 120.500 0.089 0.000 2.607 4 R HA 0.816 5.156 4.340 0.000 0.000 0.261 4 R C -1.205 175.093 176.300 -0.003 0.000 1.051 4 R CA -1.140 54.965 56.100 0.008 0.000 1.110 4 R CB 1.863 32.155 30.300 -0.013 0.000 1.158 4 R HN 0.827 nan 8.270 nan 0.000 0.543 5 L N 0.833 122.030 121.223 -0.044 0.000 4.183 5 L HA 0.132 4.472 4.340 0.000 0.000 0.258 5 L C -0.994 175.825 176.870 -0.085 0.000 1.023 5 L CA -0.710 54.105 54.840 -0.041 0.000 1.100 5 L CB 1.163 43.194 42.059 -0.046 0.000 1.868 5 L HN 0.421 nan 8.230 nan 0.000 0.511 6 K N 2.456 122.817 120.400 -0.064 0.000 2.191 6 K HA 0.741 5.061 4.320 0.000 0.000 0.244 6 K C -0.121 176.334 176.600 -0.242 0.000 1.083 6 K CA 0.793 56.975 56.287 -0.174 0.000 0.800 6 K CB 0.246 32.698 32.500 -0.080 0.000 1.088 6 K HN 0.797 nan 8.250 nan 0.000 0.525 7 A N -1.067 121.419 122.820 -0.557 0.000 2.571 7 A HA 0.539 4.859 4.320 0.000 0.000 0.296 7 A C -1.970 175.068 177.584 -0.910 0.000 1.005 7 A CA -0.884 50.890 52.037 -0.439 0.000 0.682 7 A CB 0.356 19.188 19.000 -0.280 0.000 1.292 7 A HN 0.410 nan 8.150 nan 0.000 0.420 8 Y N -0.966 119.109 120.300 -0.374 0.000 2.597 8 Y HA 0.586 5.136 4.550 0.000 0.000 0.340 8 Y C -0.497 175.389 175.900 -0.023 0.000 1.097 8 Y CA -0.950 56.921 58.100 -0.382 0.000 1.037 8 Y CB 1.307 39.365 38.460 -0.669 0.000 1.305 8 Y HN 0.665 nan 8.280 nan 0.000 0.463 9 Y N 1.461 121.859 120.300 0.163 0.000 2.304 9 Y HA 0.421 4.971 4.550 0.000 0.000 0.328 9 Y C 0.520 176.608 175.900 0.312 0.000 1.123 9 Y CA -0.837 57.380 58.100 0.195 0.000 1.218 9 Y CB 1.191 39.730 38.460 0.131 0.000 1.207 9 Y HN 0.318 nan 8.280 nan 0.000 0.495 10 R N 2.129 122.885 120.500 0.427 0.000 2.460 10 R HA 0.178 4.518 4.340 0.000 0.000 0.303 10 R C -0.538 175.866 176.300 0.173 0.000 0.968 10 R CA -0.423 55.859 56.100 0.304 0.000 0.889 10 R CB 1.184 31.650 30.300 0.275 0.000 1.123 10 R HN 0.756 nan 8.270 nan 0.000 0.455 11 E N 1.344 121.619 120.200 0.126 0.000 2.447 11 E HA 0.226 4.576 4.350 0.000 0.000 0.204 11 E C 0.113 176.744 176.600 0.053 0.000 0.977 11 E CA 0.453 56.901 56.400 0.081 0.000 0.950 11 E CB 1.312 31.060 29.700 0.080 0.000 0.975 11 E HN 0.868 nan 8.360 nan 0.000 0.496 12 G N 1.231 110.058 108.800 0.046 0.000 2.743 12 G HA2 -0.046 3.914 3.960 0.000 0.000 0.192 12 G HA3 -0.046 3.914 3.960 0.000 0.000 0.192 12 G C -1.070 173.835 174.900 0.008 0.000 1.077 12 G CA -0.902 44.214 45.100 0.027 0.000 0.956 12 G HN -0.020 nan 8.290 nan 0.000 0.556 13 E N 1.522 121.718 120.200 -0.007 0.000 2.331 13 E HA 0.463 4.813 4.350 0.000 0.000 0.243 13 E C 0.132 176.706 176.600 -0.042 0.000 0.925 13 E CA -0.754 55.629 56.400 -0.028 0.000 0.760 13 E CB 0.868 30.542 29.700 -0.043 0.000 1.254 13 E HN 0.508 nan 8.360 nan 0.000 0.419 14 K N 2.805 123.187 120.400 -0.029 0.000 5.105 14 K HA -0.161 4.159 4.320 0.000 0.000 0.434 14 K C -1.836 174.742 176.600 -0.037 0.000 0.960 14 K CA 0.256 56.525 56.287 -0.030 0.000 1.082 14 K CB -0.285 32.194 32.500 -0.034 0.000 1.944 14 K HN 0.391 nan 8.250 nan 0.000 0.317 15 P HA -0.167 nan 4.420 nan 0.000 0.250 15 P C 0.573 177.861 177.300 -0.021 0.000 1.239 15 P CA 1.152 64.245 63.100 -0.011 0.000 0.756 15 P CB 0.243 31.953 31.700 0.017 0.000 1.013 16 S N -0.547 115.134 115.700 -0.031 0.000 2.444 16 S HA 0.167 4.637 4.470 0.000 0.000 0.223 16 S C 2.215 176.789 174.600 -0.043 0.000 1.054 16 S CA 0.510 58.691 58.200 -0.032 0.000 0.947 16 S CB -1.108 62.075 63.200 -0.028 0.000 0.850 16 S HN 0.088 nan 8.310 nan 0.000 0.527 17 A N 2.149 124.937 122.820 -0.052 0.000 1.908 17 A HA 0.016 4.336 4.320 0.000 0.000 0.218 17 A C 2.207 179.740 177.584 -0.085 0.000 1.181 17 A CA 1.731 53.730 52.037 -0.064 0.000 0.627 17 A CB -1.147 17.811 19.000 -0.070 0.000 0.818 17 A HN 0.435 nan 8.150 nan 0.000 0.445 18 L N -0.314 120.842 121.223 -0.113 0.000 2.021 18 L HA -0.242 4.098 4.340 0.000 0.000 0.215 18 L C 2.718 179.540 176.870 -0.079 0.000 1.074 18 L CA 2.359 57.109 54.840 -0.150 0.000 0.760 18 L CB -0.674 41.285 42.059 -0.167 0.000 0.889 18 L HN 0.399 nan 8.230 nan 0.000 0.433 19 R N -1.602 118.866 120.500 -0.054 0.000 2.073 19 R HA -0.095 4.245 4.340 0.000 0.000 0.229 19 R C 2.303 178.582 176.300 -0.035 0.000 1.120 19 R CA 0.646 56.723 56.100 -0.038 0.000 0.967 19 R CB -0.386 29.893 30.300 -0.035 0.000 0.862 19 R HN 0.069 nan 8.270 nan 0.000 0.436 20 R N 1.351 121.828 120.500 -0.039 0.000 2.139 20 R HA -0.114 4.226 4.340 0.000 0.000 0.243 20 R C 1.787 178.069 176.300 -0.031 0.000 1.145 20 R CA 1.769 57.849 56.100 -0.033 0.000 0.976 20 R CB -0.506 29.773 30.300 -0.036 0.000 0.866 20 R HN 0.312 nan 8.270 nan 0.000 0.449 21 A N -2.120 120.677 122.820 -0.038 0.000 1.849 21 A HA 0.323 4.643 4.320 0.000 0.000 0.214 21 A C 1.470 179.045 177.584 -0.016 0.000 1.269 21 A CA 1.142 53.160 52.037 -0.032 0.000 0.605 21 A CB -0.448 18.524 19.000 -0.047 0.000 0.937 21 A HN 0.459 nan 8.150 nan 0.000 0.461 22 G N -1.272 107.522 108.800 -0.010 0.000 4.726 22 G HA2 0.207 4.167 3.960 0.000 0.000 0.222 22 G HA3 0.207 4.167 3.960 0.000 0.000 0.222 22 G C -0.506 174.410 174.900 0.027 0.000 0.744 22 G CA -0.304 44.800 45.100 0.006 0.000 1.166 22 G HN 0.337 nan 8.290 nan 0.000 0.755 23 K N 1.404 121.821 120.400 0.029 0.000 2.507 23 K HA 0.482 4.802 4.320 0.000 0.000 0.253 23 K C -0.066 176.575 176.600 0.068 0.000 0.969 23 K CA -0.734 55.611 56.287 0.097 0.000 0.908 23 K CB 2.651 35.267 32.500 0.194 0.000 1.127 23 K HN 0.213 nan 8.250 nan 0.000 0.437 24 L N 5.183 126.419 121.223 0.020 0.000 2.499 24 L HA 0.190 4.530 4.340 0.000 0.000 0.273 24 L C -2.205 174.658 176.870 -0.011 0.000 1.195 24 L CA -1.125 53.673 54.840 -0.071 0.000 0.882 24 L CB 0.640 42.544 42.059 -0.259 0.000 1.133 24 L HN 0.405 nan 8.230 nan 0.000 0.483 25 P HA 0.367 nan 4.420 nan 0.000 0.290 25 P C -0.821 176.322 177.300 -0.263 0.000 1.276 25 P CA -0.194 62.907 63.100 0.001 0.000 0.808 25 P CB 1.911 33.649 31.700 0.064 0.000 0.966 26 G N 0.913 109.582 108.800 -0.218 0.000 3.058 26 G HA2 0.634 4.594 3.960 0.000 0.000 0.282 26 G HA3 0.634 4.594 3.960 0.000 0.000 0.282 26 G C -1.592 173.230 174.900 -0.129 0.000 1.248 26 G CA -0.726 44.079 45.100 -0.491 0.000 0.822 26 G HN 0.522 nan 8.290 nan 0.000 0.579 27 V N -0.297 119.643 119.914 0.043 0.000 3.108 27 V HA 0.615 4.735 4.120 0.000 0.000 0.287 27 V C -1.638 174.650 176.094 0.322 0.000 1.436 27 V CA -0.703 61.747 62.300 0.251 0.000 1.001 27 V CB 2.142 34.174 31.823 0.348 0.000 1.141 27 V HN 1.069 nan 8.190 nan 0.000 0.443 28 M N 6.609 126.398 119.600 0.316 0.000 2.197 28 M HA 0.861 5.341 4.480 0.000 0.000 0.301 28 M C -1.172 175.275 176.300 0.245 0.000 0.987 28 M CA -0.399 55.043 55.300 0.236 0.000 0.921 28 M CB 1.666 34.402 32.600 0.226 0.000 1.569 28 M HN 0.635 nan 8.290 nan 0.000 0.431 29 Y N 0.144 120.575 120.300 0.219 0.000 2.597 29 Y HA 0.904 5.454 4.550 0.000 0.000 0.340 29 Y C -1.575 174.493 175.900 0.279 0.000 1.097 29 Y CA -1.304 56.903 58.100 0.179 0.000 1.037 29 Y CB 1.552 40.083 38.460 0.119 0.000 1.305 29 Y HN 0.912 nan 8.280 nan 0.000 0.463 30 N N 1.080 120.018 118.700 0.396 0.000 2.710 30 N HA 0.210 4.950 4.740 0.000 0.000 0.257 30 N C -0.228 175.354 175.510 0.120 0.000 1.140 30 N CA -0.903 52.367 53.050 0.366 0.000 0.953 30 N CB 1.704 40.252 38.487 0.103 0.000 1.664 30 N HN 0.898 nan 8.380 nan 0.000 0.497 31 R N 0.077 120.606 120.500 0.047 0.000 2.386 31 R HA -0.317 4.023 4.340 0.000 0.000 0.252 31 R C 1.001 177.237 176.300 -0.107 0.000 1.058 31 R CA 2.687 58.718 56.100 -0.115 0.000 0.938 31 R CB -1.032 29.102 30.300 -0.276 0.000 0.931 31 R HN 0.683 nan 8.270 nan 0.000 0.455 32 H N -0.311 118.829 119.070 0.116 0.000 2.273 32 H HA 0.147 4.703 4.556 0.000 0.000 0.317 32 H C 0.931 176.311 175.328 0.086 0.000 1.062 32 H CA 0.213 56.310 56.048 0.081 0.000 1.419 32 H CB -0.828 28.969 29.762 0.057 0.000 1.442 32 H HN 0.049 nan 8.280 nan 0.000 0.542 33 L N 1.291 122.638 121.223 0.207 0.000 2.379 33 L HA 0.290 4.630 4.340 0.000 0.000 0.269 33 L C 0.037 177.000 176.870 0.155 0.000 1.084 33 L CA -0.125 54.803 54.840 0.146 0.000 0.802 33 L CB 0.998 43.131 42.059 0.124 0.000 1.175 33 L HN 0.371 nan 8.230 nan 0.000 0.448 34 N N 2.338 121.117 118.700 0.131 0.000 2.519 34 N HA 0.442 5.182 4.740 0.000 0.000 0.291 34 N C -1.553 174.020 175.510 0.106 0.000 1.107 34 N CA -0.728 52.425 53.050 0.172 0.000 0.904 34 N CB 0.831 39.406 38.487 0.146 0.000 1.500 34 N HN 0.401 nan 8.380 nan 0.000 0.510 35 R N 2.115 122.685 120.500 0.118 0.000 2.673 35 R HA 0.324 4.664 4.340 0.000 0.000 0.281 35 R C -0.869 175.489 176.300 0.095 0.000 0.991 35 R CA -0.688 55.430 56.100 0.031 0.000 0.896 35 R CB 1.801 32.034 30.300 -0.112 0.000 1.201 35 R HN 0.634 nan 8.270 nan 0.000 0.457 36 K N 0.806 121.248 120.400 0.070 0.000 2.234 36 K HA 0.492 4.812 4.320 0.000 0.000 0.282 36 K C 0.467 177.175 176.600 0.179 0.000 1.039 36 K CA -0.642 55.729 56.287 0.140 0.000 0.928 36 K CB 1.264 33.839 32.500 0.125 0.000 1.039 36 K HN 0.372 nan 8.250 nan 0.000 0.470 37 V N 0.021 120.081 119.914 0.243 0.000 3.426 37 V HA 0.705 4.825 4.120 0.000 0.000 0.305 37 V C -1.639 174.684 176.094 0.382 0.000 1.350 37 V CA -0.953 61.541 62.300 0.322 0.000 1.013 37 V CB 1.113 33.115 31.823 0.298 0.000 1.191 37 V HN 1.026 nan 8.190 nan 0.000 0.479 38 Y N -0.033 120.396 120.300 0.216 0.000 2.226 38 Y HA 0.707 5.257 4.550 0.000 0.000 0.314 38 Y C -0.993 175.050 175.900 0.238 0.000 1.268 38 Y CA -0.501 57.695 58.100 0.161 0.000 1.271 38 Y CB 0.041 38.565 38.460 0.108 0.000 1.294 38 Y HN 1.060 nan 8.280 nan 0.000 0.392 39 V N -0.034 120.012 119.914 0.220 0.000 3.700 39 V HA 0.655 4.775 4.120 0.000 0.000 0.277 39 V C -0.529 175.698 176.094 0.222 0.000 1.067 39 V CA -0.165 62.265 62.300 0.217 0.000 0.897 39 V CB 1.739 33.773 31.823 0.351 0.000 1.231 39 V HN 0.900 nan 8.190 nan 0.000 0.425 40 D N -0.664 119.870 120.400 0.223 0.000 2.362 40 D HA 0.266 4.906 4.640 0.000 0.000 0.247 40 D C 0.701 177.101 176.300 0.166 0.000 1.050 40 D CA -0.602 53.501 54.000 0.172 0.000 0.839 40 D CB 2.084 42.972 40.800 0.147 0.000 1.283 40 D HN 0.528 nan 8.370 nan 0.000 0.477 41 L N 4.093 125.373 121.223 0.095 0.000 1.941 41 L HA -0.195 4.145 4.340 0.000 0.000 0.224 41 L C 2.478 179.429 176.870 0.136 0.000 1.081 41 L CA 1.831 56.714 54.840 0.071 0.000 0.784 41 L CB -1.151 40.926 42.059 0.029 0.000 0.894 41 L HN 0.505 nan 8.230 nan 0.000 0.436 42 V N 1.101 121.078 119.914 0.104 0.000 2.232 42 V HA -0.400 3.720 4.120 0.000 0.000 0.254 42 V C 2.794 178.967 176.094 0.131 0.000 1.058 42 V CA 3.067 65.428 62.300 0.102 0.000 1.048 42 V CB -0.800 31.069 31.823 0.076 0.000 0.668 42 V HN 0.825 nan 8.190 nan 0.000 0.462 43 E N -0.449 119.832 120.200 0.135 0.000 2.085 43 E HA -0.317 4.033 4.350 0.000 0.000 0.194 43 E C 2.193 178.887 176.600 0.157 0.000 0.994 43 E CA 2.244 58.719 56.400 0.125 0.000 0.801 43 E CB -1.145 28.620 29.700 0.108 0.000 0.743 43 E HN 0.699 nan 8.360 nan 0.000 0.453 44 F N 2.890 122.889 119.950 0.082 0.000 2.154 44 F HA -0.215 4.312 4.527 0.000 0.000 0.301 44 F C 1.845 177.710 175.800 0.108 0.000 1.087 44 F CA 1.937 60.003 58.000 0.109 0.000 1.274 44 F CB -0.309 38.753 39.000 0.104 0.000 1.009 44 F HN -0.027 nan 8.300 nan 0.000 0.485 45 D N 0.370 120.984 120.400 0.357 0.000 2.119 45 D HA -0.246 4.394 4.640 0.000 0.000 0.199 45 D C 2.302 178.687 176.300 0.141 0.000 0.987 45 D CA 1.918 56.069 54.000 0.251 0.000 0.858 45 D CB -0.456 40.440 40.800 0.160 0.000 1.008 45 D HN 0.235 nan 8.370 nan 0.000 0.450 46 K N -0.215 120.239 120.400 0.090 0.000 2.049 46 K HA -0.237 4.083 4.320 0.000 0.000 0.219 46 K C 2.103 178.685 176.600 -0.030 0.000 1.056 46 K CA 2.185 58.495 56.287 0.039 0.000 0.946 46 K CB -0.473 32.053 32.500 0.042 0.000 0.723 46 K HN 0.051 nan 8.250 nan 0.000 0.453 47 V N 0.545 120.417 119.914 -0.070 0.000 2.215 47 V HA -0.287 3.833 4.120 0.000 0.000 0.246 47 V C 2.046 177.962 176.094 -0.297 0.000 1.047 47 V CA 2.303 64.474 62.300 -0.216 0.000 0.999 47 V CB -0.742 30.946 31.823 -0.224 0.000 0.635 47 V HN 0.379 nan 8.190 nan 0.000 0.450 48 F N 1.014 120.699 119.950 -0.441 0.000 2.184 48 F HA -0.223 4.304 4.527 0.000 0.000 0.301 48 F C 2.599 178.279 175.800 -0.200 0.000 1.076 48 F CA 1.646 59.420 58.000 -0.377 0.000 1.295 48 F CB -0.276 38.475 39.000 -0.415 0.000 1.026 48 F HN -0.005 nan 8.300 nan 0.000 0.494 49 R N 0.313 120.869 120.500 0.092 0.000 2.096 49 R HA -0.211 4.129 4.340 0.000 0.000 0.240 49 R C 2.055 178.316 176.300 -0.064 0.000 1.139 49 R CA 2.234 58.375 56.100 0.068 0.000 0.952 49 R CB -1.064 29.269 30.300 0.056 0.000 0.854 49 R HN 0.501 nan 8.270 nan 0.000 0.436 50 Q N -1.119 118.579 119.800 -0.170 0.000 2.349 50 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 50 Q C 1.994 177.810 176.000 -0.306 0.000 0.920 50 Q CA 0.663 56.352 55.803 -0.190 0.000 0.901 50 Q CB 0.185 28.809 28.738 -0.190 0.000 1.021 50 Q HN 0.263 nan 8.270 nan 0.000 0.519 51 A N 1.645 124.139 122.820 -0.542 0.000 1.826 51 A HA -0.068 4.252 4.320 0.000 0.000 0.214 51 A C 1.473 178.693 177.584 -0.607 0.000 1.212 51 A CA 1.679 53.392 52.037 -0.539 0.000 0.605 51 A CB -0.646 17.987 19.000 -0.611 0.000 0.861 51 A HN 0.473 nan 8.150 nan 0.000 0.447 52 S N -0.324 114.713 115.700 -1.105 0.000 4.116 52 S HA -0.335 4.135 4.470 0.000 0.000 0.623 52 S C 0.640 174.634 174.600 -1.010 0.000 1.933 52 S CA 2.048 59.254 58.200 -1.657 0.000 4.224 52 S CB -2.010 60.521 63.200 -1.114 0.000 0.208 52 S HN 1.805 nan 8.310 nan 0.000 0.527 53 I N -0.970 119.104 120.570 -0.827 0.000 3.947 53 I HA 0.552 4.722 4.170 0.000 0.000 0.327 53 I C 0.959 176.970 176.117 -0.177 0.000 1.519 53 I CA -0.323 60.776 61.300 -0.335 0.000 1.122 53 I CB 0.432 38.388 38.000 -0.074 0.000 1.146 53 I HN 0.602 nan 8.210 nan 0.000 0.442 54 H N -0.591 118.341 119.070 -0.230 0.000 2.705 54 H HA 0.455 5.011 4.556 0.000 0.000 0.269 54 H C 0.104 175.099 175.328 -0.555 0.000 0.998 54 H CA 0.025 55.859 56.048 -0.357 0.000 1.193 54 H CB 0.048 29.533 29.762 -0.462 0.000 1.485 54 H HN 0.367 nan 8.280 nan 0.000 0.521 55 H N -0.244 118.824 119.070 -0.004 0.000 2.908 55 H HA 0.415 4.971 4.556 0.000 0.000 0.350 55 H C -0.481 174.856 175.328 0.015 0.000 1.217 55 H CA -0.928 55.138 56.048 0.029 0.000 1.168 55 H CB 2.216 32.031 29.762 0.087 0.000 1.891 55 H HN -0.177 nan 8.280 nan 0.000 0.566 56 V N 2.815 122.842 119.914 0.189 0.000 2.311 56 V HA 0.142 4.262 4.120 0.000 0.000 0.275 56 V C 0.043 176.188 176.094 0.085 0.000 1.022 56 V CA -0.523 61.836 62.300 0.097 0.000 0.830 56 V CB 0.361 32.214 31.823 0.051 0.000 1.012 56 V HN 0.364 nan 8.190 nan 0.000 0.452 57 I N 5.784 126.384 120.570 0.050 0.000 2.471 57 I HA 0.136 4.306 4.170 0.000 0.000 0.286 57 I C 0.287 176.365 176.117 -0.066 0.000 1.079 57 I CA 0.605 61.906 61.300 0.000 0.000 1.398 57 I CB 1.113 39.085 38.000 -0.046 0.000 1.403 57 I HN 0.256 nan 8.210 nan 0.000 0.530 58 V N 7.566 127.441 119.914 -0.065 0.000 2.439 58 V HA 0.377 4.497 4.120 0.000 0.000 0.282 58 V C 0.175 176.177 176.094 -0.154 0.000 1.039 58 V CA -0.770 61.470 62.300 -0.102 0.000 0.913 58 V CB 1.315 33.094 31.823 -0.073 0.000 0.983 58 V HN 0.406 nan 8.190 nan 0.000 0.460 59 L N 4.598 125.704 121.223 -0.196 0.000 2.295 59 L HA 0.561 4.901 4.340 0.000 0.000 0.285 59 L C 0.013 176.771 176.870 -0.187 0.000 1.035 59 L CA -0.401 54.299 54.840 -0.232 0.000 0.806 59 L CB 1.238 43.113 42.059 -0.307 0.000 1.214 59 L HN 0.629 nan 8.230 nan 0.000 0.426 60 E N 5.074 125.149 120.200 -0.207 0.000 2.063 60 E HA 0.424 4.774 4.350 0.000 0.000 0.265 60 E C -1.044 175.370 176.600 -0.310 0.000 0.919 60 E CA -0.387 55.887 56.400 -0.210 0.000 0.756 60 E CB 1.226 30.820 29.700 -0.176 0.000 1.120 60 E HN 0.422 nan 8.360 nan 0.000 0.414 61 L N 1.740 122.782 121.223 -0.301 0.000 2.343 61 L HA 0.449 4.789 4.340 0.000 0.000 0.275 61 L C -1.819 174.817 176.870 -0.391 0.000 1.056 61 L CA -2.365 52.216 54.840 -0.432 0.000 0.804 61 L CB 0.579 42.372 42.059 -0.443 0.000 1.203 61 L HN 0.187 nan 8.230 nan 0.000 0.440 62 P HA -0.179 nan 4.420 nan 0.000 0.222 62 P C 0.420 177.596 177.300 -0.207 0.000 1.142 62 P CA 1.204 64.139 63.100 -0.275 0.000 0.788 62 P CB -0.003 31.567 31.700 -0.216 0.000 0.767 63 D N -1.744 118.501 120.400 -0.259 0.000 2.460 63 D HA 0.133 4.773 4.640 0.000 0.000 0.229 63 D C 1.259 177.506 176.300 -0.087 0.000 1.170 63 D CA 0.181 54.102 54.000 -0.132 0.000 0.827 63 D CB -0.471 40.282 40.800 -0.078 0.000 0.973 63 D HN 0.168 nan 8.370 nan 0.000 0.496 64 G N 1.023 109.758 108.800 -0.108 0.000 4.794 64 G HA2 -0.321 3.639 3.960 0.000 0.000 0.275 64 G HA3 -0.321 3.639 3.960 0.000 0.000 0.275 64 G C 0.032 174.881 174.900 -0.084 0.000 1.648 64 G CA -0.048 45.005 45.100 -0.079 0.000 1.154 64 G HN 0.501 nan 8.290 nan 0.000 0.680 65 Q N 0.362 120.129 119.800 -0.056 0.000 2.804 65 Q HA 0.181 4.521 4.340 0.000 0.000 0.397 65 Q C 0.087 176.044 176.000 -0.071 0.000 1.406 65 Q CA 1.364 57.140 55.803 -0.045 0.000 0.991 65 Q CB -0.011 28.721 28.738 -0.009 0.000 1.275 65 Q HN 0.896 nan 8.270 nan 0.000 0.546 66 S N 1.590 117.254 115.700 -0.060 0.000 2.356 66 S HA 0.404 4.874 4.470 0.000 0.000 0.171 66 S C -1.370 173.192 174.600 -0.063 0.000 1.399 66 S CA -0.639 57.516 58.200 -0.075 0.000 1.225 66 S CB 0.122 63.279 63.200 -0.072 0.000 1.271 66 S HN 0.374 nan 8.310 nan 0.000 0.427 67 L N 5.178 126.363 121.223 -0.064 0.000 2.326 67 L HA 0.545 4.885 4.340 0.000 0.000 0.278 67 L C -1.984 174.842 176.870 -0.074 0.000 1.092 67 L CA -1.859 52.947 54.840 -0.056 0.000 0.810 67 L CB 0.265 42.304 42.059 -0.035 0.000 1.153 67 L HN 0.345 nan 8.230 nan 0.000 0.439 68 P HA 0.181 nan 4.420 nan 0.000 0.276 68 P C -0.800 176.460 177.300 -0.067 0.000 1.253 68 P CA -0.200 62.862 63.100 -0.064 0.000 0.766 68 P CB 0.805 32.470 31.700 -0.059 0.000 0.845 69 T N 1.250 115.774 114.554 -0.050 0.000 2.900 69 T HA 0.651 5.001 4.350 0.000 0.000 0.303 69 T C -0.612 174.135 174.700 0.079 0.000 1.142 69 T CA -0.886 61.213 62.100 -0.001 0.000 1.007 69 T CB 1.274 70.132 68.868 -0.018 0.000 1.156 69 T HN 0.188 nan 8.240 nan 0.000 0.490 70 L N 1.701 123.020 121.223 0.160 0.000 2.346 70 L HA 0.655 4.995 4.340 0.000 0.000 0.274 70 L C -0.486 176.567 176.870 0.305 0.000 1.007 70 L CA -1.445 53.511 54.840 0.193 0.000 0.818 70 L CB 2.297 44.460 42.059 0.173 0.000 1.284 70 L HN 0.573 nan 8.230 nan 0.000 0.424 71 V N 2.989 123.063 119.914 0.266 0.000 2.461 71 V HA 0.178 4.298 4.120 0.000 0.000 0.275 71 V C 0.717 176.908 176.094 0.161 0.000 1.047 71 V CA -0.276 62.166 62.300 0.237 0.000 0.955 71 V CB 1.217 33.233 31.823 0.322 0.000 0.988 71 V HN 0.744 nan 8.190 nan 0.000 0.471 72 R N 3.117 123.680 120.500 0.105 0.000 2.146 72 R HA 0.202 4.542 4.340 0.000 0.000 0.206 72 R C 0.663 177.025 176.300 0.103 0.000 1.049 72 R CA 0.891 57.056 56.100 0.108 0.000 1.029 72 R CB 0.291 30.625 30.300 0.056 0.000 0.949 72 R HN 0.776 nan 8.270 nan 0.000 0.471 73 Q N 0.210 120.058 119.800 0.080 0.000 2.281 73 Q HA 0.421 4.761 4.340 0.000 0.000 0.263 73 Q C -1.817 174.209 176.000 0.044 0.000 0.989 73 Q CA -0.835 55.014 55.803 0.075 0.000 0.852 73 Q CB 2.340 31.126 28.738 0.080 0.000 1.337 73 Q HN 0.051 nan 8.270 nan 0.000 0.418 74 V N 2.392 122.329 119.914 0.038 0.000 2.448 74 V HA 0.570 4.690 4.120 0.000 0.000 0.295 74 V C -0.527 175.547 176.094 -0.033 0.000 1.025 74 V CA -1.003 61.270 62.300 -0.045 0.000 0.859 74 V CB 1.641 33.388 31.823 -0.127 0.000 0.988 74 V HN 0.685 nan 8.190 nan 0.000 0.431 75 N N 4.515 123.193 118.700 -0.036 0.000 2.444 75 N HA 0.603 5.343 4.740 0.000 0.000 0.262 75 N C -0.535 174.945 175.510 -0.050 0.000 0.974 75 N CA -0.370 52.664 53.050 -0.026 0.000 0.933 75 N CB 2.325 40.808 38.487 -0.007 0.000 1.137 75 N HN 0.601 nan 8.380 nan 0.000 0.498 76 L N 0.387 121.582 121.223 -0.046 0.000 2.490 76 L HA 0.241 4.581 4.340 0.000 0.000 0.245 76 L C 1.224 178.070 176.870 -0.039 0.000 1.185 76 L CA -0.351 54.459 54.840 -0.049 0.000 0.813 76 L CB 0.420 42.457 42.059 -0.036 0.000 1.233 76 L HN 0.420 nan 8.230 nan 0.000 0.489 77 D N -1.260 119.119 120.400 -0.036 0.000 2.342 77 D HA 0.012 4.652 4.640 0.000 0.000 0.221 77 D C 0.770 177.056 176.300 -0.023 0.000 1.101 77 D CA 0.123 54.105 54.000 -0.030 0.000 0.837 77 D CB 0.273 41.055 40.800 -0.030 0.000 0.938 77 D HN 0.401 nan 8.370 nan 0.000 0.508 78 K N -0.343 120.045 120.400 -0.020 0.000 10.031 78 K HA -0.265 4.055 4.320 0.000 0.000 0.514 78 K C 0.280 176.872 176.600 -0.013 0.000 0.374 78 K CA 1.942 58.219 56.287 -0.016 0.000 1.951 78 K CB -1.472 31.018 32.500 -0.016 0.000 0.736 78 K HN 0.481 nan 8.250 nan 0.000 1.121 79 R N 2.212 122.704 120.500 -0.013 0.000 2.295 79 R HA 0.550 4.890 4.340 0.000 0.000 0.324 79 R C 0.039 176.332 176.300 -0.011 0.000 0.968 79 R CA -0.551 55.542 56.100 -0.011 0.000 0.837 79 R CB 1.749 32.043 30.300 -0.011 0.000 1.133 79 R HN 0.167 nan 8.270 nan 0.000 0.450 80 R N 1.702 122.197 120.500 -0.008 0.000 3.686 80 R HA -0.171 4.169 4.340 0.000 0.000 0.474 80 R C -0.167 176.128 176.300 -0.009 0.000 0.959 80 R CA 1.188 57.284 56.100 -0.007 0.000 1.229 80 R CB -1.928 28.366 30.300 -0.010 0.000 1.907 80 R HN 1.117 nan 8.270 nan 0.000 0.511 81 R N 0.124 120.618 120.500 -0.010 0.000 3.238 81 R HA -0.256 4.084 4.340 0.000 0.000 0.235 81 R C -0.027 176.262 176.300 -0.019 0.000 0.921 81 R CA 1.895 57.988 56.100 -0.011 0.000 0.625 81 R CB -1.539 28.761 30.300 -0.000 0.000 1.028 81 R HN 0.442 nan 8.270 nan 0.000 0.478 82 R N 1.183 121.667 120.500 -0.028 0.000 2.368 82 R HA 0.362 4.702 4.340 0.000 0.000 0.302 82 R C -2.288 173.971 176.300 -0.067 0.000 1.002 82 R CA -2.255 53.821 56.100 -0.041 0.000 0.929 82 R CB 1.150 31.429 30.300 -0.034 0.000 1.073 82 R HN 0.001 nan 8.270 nan 0.000 0.464 83 P HA 0.041 nan 4.420 nan 0.000 0.267 83 P C -0.561 176.651 177.300 -0.146 0.000 1.205 83 P CA 0.152 63.155 63.100 -0.162 0.000 0.765 83 P CB 1.042 32.582 31.700 -0.267 0.000 0.828 84 E N 0.764 120.897 120.200 -0.112 0.000 2.175 84 E HA 0.024 4.375 4.350 0.000 0.000 0.195 84 E C 0.319 176.905 176.600 -0.024 0.000 0.934 84 E CA 0.445 56.808 56.400 -0.061 0.000 0.870 84 E CB 0.338 30.022 29.700 -0.026 0.000 0.838 84 E HN 0.546 nan 8.360 nan 0.000 0.474 85 H N -0.269 118.703 119.070 -0.163 0.000 2.961 85 H HA 0.395 4.951 4.556 0.000 0.000 0.371 85 H C -1.377 173.826 175.328 -0.209 0.000 1.190 85 H CA -0.742 55.213 56.048 -0.156 0.000 1.138 85 H CB 2.106 31.814 29.762 -0.089 0.000 1.816 85 H HN -0.070 nan 8.280 nan 0.000 0.551 86 V N 0.978 120.580 119.914 -0.521 0.000 2.789 86 V HA 0.497 4.617 4.120 0.000 0.000 0.311 86 V C -0.897 174.925 176.094 -0.454 0.000 1.073 86 V CA -0.937 61.092 62.300 -0.452 0.000 0.921 86 V CB 2.122 33.585 31.823 -0.601 0.000 1.009 86 V HN 0.629 nan 8.190 nan 0.000 0.426 87 D N 2.701 122.893 120.400 -0.346 0.000 2.391 87 D HA 0.663 5.303 4.640 0.000 0.000 0.245 87 D C -1.219 174.847 176.300 -0.389 0.000 1.069 87 D CA 0.184 54.075 54.000 -0.183 0.000 0.831 87 D CB 1.743 42.618 40.800 0.125 0.000 1.204 87 D HN 0.566 nan 8.370 nan 0.000 0.503 88 F N 2.267 122.198 119.950 -0.031 0.000 2.403 88 F HA 0.329 4.856 4.527 0.000 0.000 0.355 88 F C -0.092 175.614 175.800 -0.156 0.000 1.119 88 F CA -1.098 56.883 58.000 -0.033 0.000 1.007 88 F CB 1.061 40.078 39.000 0.029 0.000 1.194 88 F HN 0.225 nan 8.300 nan 0.000 0.443 89 F N 5.115 125.005 119.950 -0.101 0.000 2.421 89 F HA 0.429 4.956 4.527 0.000 0.000 0.358 89 F C -0.105 175.659 175.800 -0.060 0.000 1.115 89 F CA -1.091 56.789 58.000 -0.199 0.000 1.160 89 F CB 0.634 39.572 39.000 -0.102 0.000 1.123 89 F HN 0.056 nan 8.300 nan 0.000 0.508 90 V N 7.465 127.354 119.914 -0.041 0.000 2.405 90 V HA 0.119 4.239 4.120 0.000 0.000 0.264 90 V C 0.339 176.208 176.094 -0.375 0.000 1.048 90 V CA -0.658 61.556 62.300 -0.143 0.000 0.966 90 V CB 0.214 32.014 31.823 -0.038 0.000 1.015 90 V HN 0.621 nan 8.190 nan 0.000 0.477 91 L N 4.437 125.461 121.223 -0.332 0.000 2.464 91 L HA 0.361 4.701 4.340 0.000 0.000 0.264 91 L C 1.222 177.976 176.870 -0.195 0.000 1.199 91 L CA 0.613 55.247 54.840 -0.344 0.000 0.818 91 L CB 0.944 42.874 42.059 -0.215 0.000 1.102 91 L HN 0.951 nan 8.230 nan 0.000 0.473 92 S N -0.813 114.795 115.700 -0.154 0.000 3.465 92 S HA 0.242 4.712 4.470 0.000 0.000 0.179 92 S C 0.242 174.819 174.600 -0.039 0.000 0.922 92 S CA 0.158 58.325 58.200 -0.054 0.000 1.168 92 S CB 0.377 63.589 63.200 0.019 0.000 1.229 92 S HN 0.745 nan 8.310 nan 0.000 0.867 93 D N 0.686 121.075 120.400 -0.019 0.000 2.460 93 D HA 0.130 4.770 4.640 0.000 0.000 0.263 93 D C 0.079 176.373 176.300 -0.011 0.000 1.209 93 D CA -0.062 53.928 54.000 -0.015 0.000 0.818 93 D CB -0.049 40.748 40.800 -0.005 0.000 1.239 93 D HN 0.721 nan 8.370 nan 0.000 0.530 94 E N 2.440 122.636 120.200 -0.006 0.000 2.351 94 E HA 0.414 4.764 4.350 0.000 0.000 0.255 94 E C -2.352 174.243 176.600 -0.009 0.000 1.188 94 E CA -1.831 54.571 56.400 0.003 0.000 0.940 94 E CB 0.187 29.900 29.700 0.022 0.000 1.094 94 E HN -0.086 nan 8.360 nan 0.000 0.474 95 P HA 0.086 nan 4.420 nan 0.000 0.278 95 P C -1.003 176.306 177.300 0.014 0.000 1.238 95 P CA -0.378 62.722 63.100 0.001 0.000 0.794 95 P CB 1.362 33.064 31.700 0.004 0.000 0.955 96 V N 2.235 122.158 119.914 0.015 0.000 2.760 96 V HA 0.235 4.355 4.120 0.000 0.000 0.309 96 V C -0.430 175.694 176.094 0.050 0.000 1.077 96 V CA -0.844 61.491 62.300 0.058 0.000 0.910 96 V CB 2.021 33.874 31.823 0.051 0.000 1.008 96 V HN 0.482 nan 8.190 nan 0.000 0.424 97 E N 6.636 126.877 120.200 0.069 0.000 2.166 97 E HA 0.533 4.883 4.350 0.000 0.000 0.279 97 E C -0.429 176.166 176.600 -0.008 0.000 1.095 97 E CA -0.000 56.397 56.400 -0.004 0.000 0.888 97 E CB 0.891 30.581 29.700 -0.017 0.000 1.041 97 E HN 0.656 nan 8.360 nan 0.000 0.414 98 M N 0.404 119.956 119.600 -0.081 0.000 2.520 98 M HA 0.387 4.867 4.480 0.000 0.000 0.280 98 M C -1.560 174.650 176.300 -0.150 0.000 1.232 98 M CA -0.984 54.289 55.300 -0.045 0.000 0.892 98 M CB 1.242 33.889 32.600 0.078 0.000 1.728 98 M HN 0.095 nan 8.290 nan 0.000 0.475 99 Y N 0.949 121.277 120.300 0.046 0.000 2.402 99 Y HA 0.528 5.078 4.550 0.000 0.000 0.333 99 Y C -0.158 175.717 175.900 -0.041 0.000 1.076 99 Y CA -0.449 57.659 58.100 0.012 0.000 1.299 99 Y CB 0.940 39.433 38.460 0.056 0.000 1.197 99 Y HN 0.465 nan 8.280 nan 0.000 0.517 100 V N 6.847 126.755 119.914 -0.009 0.000 2.398 100 V HA 0.298 4.418 4.120 0.000 0.000 0.286 100 V C -1.899 174.077 176.094 -0.197 0.000 1.026 100 V CA -2.326 59.910 62.300 -0.107 0.000 0.868 100 V CB 1.377 33.138 31.823 -0.103 0.000 0.982 100 V HN 0.618 nan 8.190 nan 0.000 0.443 101 P HA 0.161 nan 4.420 nan 0.000 0.271 101 P C -1.065 176.102 177.300 -0.221 0.000 1.238 101 P CA 0.038 62.921 63.100 -0.362 0.000 0.794 101 P CB 0.938 32.416 31.700 -0.370 0.000 0.959 102 L N 0.099 121.184 121.223 -0.230 0.000 2.401 102 L HA 0.585 4.925 4.340 0.000 0.000 0.266 102 L C 0.409 177.011 176.870 -0.447 0.000 0.991 102 L CA -0.901 53.734 54.840 -0.343 0.000 0.818 102 L CB 2.639 44.415 42.059 -0.470 0.000 1.321 102 L HN 0.346 nan 8.230 nan 0.000 0.413 103 R N 1.709 121.959 120.500 -0.416 0.000 2.437 103 R HA 0.554 4.894 4.340 0.000 0.000 0.310 103 R C -1.713 174.328 176.300 -0.431 0.000 0.955 103 R CA -0.438 55.472 56.100 -0.316 0.000 0.851 103 R CB 1.030 31.294 30.300 -0.060 0.000 1.161 103 R HN 0.377 nan 8.270 nan 0.000 0.446 104 F N 4.705 124.666 119.950 0.018 0.000 2.309 104 F HA 0.276 4.803 4.527 0.000 0.000 0.366 104 F C 0.148 175.944 175.800 -0.007 0.000 1.104 104 F CA -0.750 57.255 58.000 0.009 0.000 1.179 104 F CB 1.444 40.452 39.000 0.013 0.000 1.437 104 F HN 0.141 nan 8.300 nan 0.000 0.528 105 V N 3.790 123.765 119.914 0.102 0.000 2.465 105 V HA 0.883 5.003 4.120 0.000 0.000 0.279 105 V C 0.140 176.270 176.094 0.061 0.000 1.045 105 V CA 0.216 62.546 62.300 0.049 0.000 0.938 105 V CB 0.789 32.608 31.823 -0.006 0.000 0.986 105 V HN 0.954 nan 8.190 nan 0.000 0.467 106 G N 3.868 112.694 108.800 0.044 0.000 2.697 106 G HA2 -0.031 3.929 3.960 0.000 0.000 0.684 106 G HA3 -0.031 3.929 3.960 0.000 0.000 0.684 106 G C -0.482 174.437 174.900 0.031 0.000 1.274 106 G CA -0.354 44.766 45.100 0.034 0.000 0.806 106 G HN 0.924 nan 8.290 nan 0.000 0.644 107 T N 5.121 119.685 114.554 0.017 0.000 3.262 107 T HA 0.536 4.886 4.350 0.000 0.000 0.374 107 T C -1.203 173.501 174.700 0.006 0.000 1.504 107 T CA -0.478 61.628 62.100 0.010 0.000 1.158 107 T CB 1.094 69.966 68.868 0.007 0.000 1.157 107 T HN 0.679 nan 8.240 nan 0.000 0.644 108 P HA -0.023 nan 4.420 nan 0.000 0.272 108 P C 0.875 178.173 177.300 -0.003 0.000 1.225 108 P CA -0.095 63.005 63.100 -0.001 0.000 0.800 108 P CB 0.689 32.383 31.700 -0.009 0.000 0.894 109 A N 1.106 123.924 122.820 -0.003 0.000 2.178 109 A HA -0.040 4.280 4.320 0.000 0.000 0.218 109 A C 2.309 179.890 177.584 -0.006 0.000 1.157 109 A CA 1.793 53.828 52.037 -0.003 0.000 0.689 109 A CB -1.586 17.412 19.000 -0.003 0.000 0.787 109 A HN 0.690 nan 8.150 nan 0.000 0.465 110 G N 0.145 108.939 108.800 -0.009 0.000 2.639 110 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 110 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 110 G C 0.976 175.870 174.900 -0.010 0.000 1.267 110 G CA 1.294 46.386 45.100 -0.012 0.000 0.801 110 G HN 0.390 nan 8.290 nan 0.000 0.592 111 V N -0.322 119.587 119.914 -0.009 0.000 3.681 111 V HA 0.240 4.360 4.120 0.000 0.000 0.298 111 V C 1.741 177.833 176.094 -0.004 0.000 1.097 111 V CA 0.570 62.867 62.300 -0.006 0.000 1.125 111 V CB 1.022 32.842 31.823 -0.005 0.000 1.140 111 V HN 0.630 nan 8.190 nan 0.000 0.476 112 R N 0.290 120.788 120.500 -0.002 0.000 3.986 112 R HA -0.249 4.091 4.340 0.000 0.000 0.379 112 R C 0.953 177.252 176.300 -0.002 0.000 0.669 112 R CA 2.102 58.201 56.100 -0.002 0.000 1.661 112 R CB -1.866 28.433 30.300 -0.001 0.000 2.089 112 R HN 1.174 nan 8.270 nan 0.000 0.432 113 A N 0.203 123.021 122.820 -0.003 0.000 2.535 113 A HA 0.537 4.857 4.320 0.000 0.000 0.273 113 A C 0.657 178.239 177.584 -0.003 0.000 1.267 113 A CA 1.023 53.059 52.037 -0.003 0.000 0.940 113 A CB 0.282 19.280 19.000 -0.003 0.000 1.101 113 A HN 1.268 nan 8.150 nan 0.000 0.521 114 G N -0.911 107.887 108.800 -0.004 0.000 3.168 114 G HA2 0.394 4.354 3.960 0.000 0.000 0.268 114 G HA3 0.394 4.354 3.960 0.000 0.000 0.268 114 G C 0.275 175.172 174.900 -0.006 0.000 0.800 114 G CA 0.121 45.218 45.100 -0.004 0.000 0.765 114 G HN 1.912 nan 8.290 nan 0.000 0.368 115 G N -0.978 107.817 108.800 -0.008 0.000 2.495 115 G HA2 0.782 4.742 3.960 0.000 0.000 0.294 115 G HA3 0.782 4.742 3.960 0.000 0.000 0.294 115 G C -1.321 173.570 174.900 -0.015 0.000 1.397 115 G CA 0.160 45.253 45.100 -0.012 0.000 0.790 115 G HN 1.587 nan 8.290 nan 0.000 0.486 116 V N 0.798 120.700 119.914 -0.021 0.000 2.488 116 V HA 0.412 4.533 4.120 0.000 0.000 0.293 116 V C -0.378 175.691 176.094 -0.042 0.000 1.027 116 V CA -0.609 61.675 62.300 -0.026 0.000 0.862 116 V CB 1.302 33.112 31.823 -0.021 0.000 1.008 116 V HN 0.839 nan 8.190 nan 0.000 0.428 117 L N 4.535 125.725 121.223 -0.056 0.000 2.410 117 L HA 0.349 4.689 4.340 0.000 0.000 0.273 117 L C 0.218 177.023 176.870 -0.108 0.000 1.144 117 L CA 0.874 55.656 54.840 -0.096 0.000 0.863 117 L CB 0.734 42.721 42.059 -0.121 0.000 1.140 117 L HN 0.832 nan 8.230 nan 0.000 0.463 118 Q N 4.553 124.281 119.800 -0.119 0.000 2.462 118 Q HA 0.194 4.534 4.340 0.000 0.000 0.247 118 Q C -0.370 175.538 176.000 -0.153 0.000 1.044 118 Q CA -0.412 55.331 55.803 -0.100 0.000 0.803 118 Q CB 0.707 29.412 28.738 -0.056 0.000 1.190 118 Q HN 0.753 nan 8.270 nan 0.000 0.507 119 E N 5.636 125.721 120.200 -0.192 0.000 3.057 119 E HA -0.064 4.286 4.350 0.000 0.000 0.314 119 E C 0.822 177.412 176.600 -0.017 0.000 1.433 119 E CA -0.198 56.054 56.400 -0.245 0.000 1.546 119 E CB -0.156 29.442 29.700 -0.170 0.000 1.224 119 E HN 0.675 nan 8.360 nan 0.000 0.483 120 I N 0.664 121.230 120.570 -0.006 0.000 2.161 120 I HA -0.350 3.820 4.170 0.000 0.000 0.246 120 I C 1.341 177.539 176.117 0.135 0.000 1.048 120 I CA 1.976 63.307 61.300 0.053 0.000 1.314 120 I CB -0.947 37.090 38.000 0.061 0.000 1.014 120 I HN 0.624 nan 8.210 nan 0.000 0.418 121 H N 0.383 119.514 119.070 0.102 0.000 2.616 121 H HA 0.233 4.789 4.556 0.000 0.000 0.229 121 H C 0.383 175.818 175.328 0.179 0.000 1.418 121 H CA -0.507 55.615 56.048 0.123 0.000 1.248 121 H CB 0.172 30.004 29.762 0.116 0.000 1.822 121 H HN 0.199 nan 8.280 nan 0.000 0.522 122 R N 1.080 121.787 120.500 0.345 0.000 4.045 122 R HA 0.137 4.477 4.340 0.000 0.000 0.174 122 R C -1.199 175.165 176.300 0.107 0.000 1.805 122 R CA 0.186 56.460 56.100 0.290 0.000 1.368 122 R CB -0.662 29.841 30.300 0.337 0.000 1.362 122 R HN 0.279 nan 8.270 nan 0.000 0.777 123 D N 0.936 121.359 120.400 0.039 0.000 2.242 123 D HA 0.153 4.793 4.640 0.000 0.000 0.153 123 D C -1.081 175.204 176.300 -0.024 0.000 0.952 123 D CA -0.391 53.594 54.000 -0.025 0.000 1.009 123 D CB 0.666 41.476 40.800 0.017 0.000 4.090 123 D HN 0.435 nan 8.370 nan 0.000 0.505 124 I N -0.192 120.361 120.570 -0.028 0.000 2.689 124 I HA 0.594 4.764 4.170 0.000 0.000 0.299 124 I C -0.649 175.416 176.117 -0.087 0.000 1.059 124 I CA -1.429 59.828 61.300 -0.072 0.000 1.055 124 I CB 1.804 39.702 38.000 -0.170 0.000 1.243 124 I HN 0.238 nan 8.210 nan 0.000 0.425 125 L N 6.751 127.820 121.223 -0.258 0.000 2.369 125 L HA 0.517 4.857 4.340 0.000 0.000 0.279 125 L C -0.219 176.484 176.870 -0.279 0.000 1.108 125 L CA 0.214 54.697 54.840 -0.595 0.000 0.852 125 L CB 0.749 42.416 42.059 -0.653 0.000 1.169 125 L HN 0.568 nan 8.230 nan 0.000 0.452 126 V N 2.352 122.127 119.914 -0.231 0.000 3.007 126 V HA 0.697 4.817 4.120 0.000 0.000 0.311 126 V C -0.896 175.137 176.094 -0.102 0.000 1.120 126 V CA -1.091 61.131 62.300 -0.130 0.000 0.980 126 V CB 1.823 33.588 31.823 -0.098 0.000 1.033 126 V HN 0.781 nan 8.190 nan 0.000 0.429 127 K N 1.831 122.191 120.400 -0.065 0.000 2.274 127 K HA 0.910 5.230 4.320 0.000 0.000 0.262 127 K C -1.326 175.256 176.600 -0.030 0.000 0.961 127 K CA -0.824 55.439 56.287 -0.040 0.000 0.833 127 K CB 2.258 34.743 32.500 -0.026 0.000 1.102 127 K HN 1.019 nan 8.250 nan 0.000 0.436 128 V N 1.553 121.454 119.914 -0.022 0.000 3.036 128 V HA 0.278 4.398 4.120 0.000 0.000 0.288 128 V C -1.079 175.004 176.094 -0.018 0.000 1.407 128 V CA -0.469 61.819 62.300 -0.021 0.000 0.983 128 V CB 2.418 34.225 31.823 -0.027 0.000 1.128 128 V HN 1.087 nan 8.190 nan 0.000 0.439 129 S N 5.358 121.047 115.700 -0.018 0.000 2.593 129 S HA 0.457 4.927 4.470 0.000 0.000 0.269 129 S C -1.804 172.780 174.600 -0.028 0.000 1.334 129 S CA -0.448 57.738 58.200 -0.023 0.000 1.015 129 S CB 0.888 64.077 63.200 -0.019 0.000 0.912 129 S HN 0.700 nan 8.310 nan 0.000 0.541 130 P HA -0.234 nan 4.420 nan 0.000 0.222 130 P C 1.458 178.741 177.300 -0.029 0.000 1.154 130 P CA 1.653 64.731 63.100 -0.036 0.000 0.874 130 P CB -0.028 31.646 31.700 -0.044 0.000 0.787 131 R N -1.176 119.308 120.500 -0.027 0.000 2.112 131 R HA -0.107 4.233 4.340 0.000 0.000 0.242 131 R C 0.691 176.975 176.300 -0.025 0.000 1.137 131 R CA 1.097 57.182 56.100 -0.025 0.000 0.944 131 R CB -0.824 29.463 30.300 -0.022 0.000 0.857 131 R HN 0.322 nan 8.270 nan 0.000 0.435 132 N N 1.281 119.965 118.700 -0.025 0.000 2.420 132 N HA 0.116 4.856 4.740 0.000 0.000 0.249 132 N C -0.663 174.830 175.510 -0.028 0.000 1.033 132 N CA 0.123 53.157 53.050 -0.028 0.000 0.944 132 N CB 1.382 39.851 38.487 -0.029 0.000 1.113 132 N HN 0.068 nan 8.380 nan 0.000 0.502 133 I N 4.359 124.913 120.570 -0.027 0.000 2.833 133 I HA 0.209 4.379 4.170 0.000 0.000 0.286 133 I C -1.405 174.693 176.117 -0.031 0.000 1.287 133 I CA -1.697 59.594 61.300 -0.016 0.000 1.046 133 I CB -0.237 37.770 38.000 0.012 0.000 1.612 133 I HN 0.228 nan 8.210 nan 0.000 0.585 134 P HA 0.163 nan 4.420 nan 0.000 0.295 134 P C 0.028 177.238 177.300 -0.150 0.000 1.300 134 P CA 0.365 63.400 63.100 -0.108 0.000 0.801 134 P CB 1.505 33.144 31.700 -0.102 0.000 1.420 135 E N -3.183 116.860 120.200 -0.261 0.000 1.803 135 E HA 0.179 4.529 4.350 0.000 0.000 0.192 135 E C -0.572 175.807 176.600 -0.369 0.000 1.647 135 E CA -0.675 55.499 56.400 -0.376 0.000 1.036 135 E CB -0.156 29.106 29.700 -0.730 0.000 1.736 135 E HN 0.319 nan 8.360 nan 0.000 0.608 136 F N 1.945 121.881 119.950 -0.024 0.000 2.141 136 F HA -0.010 4.517 4.527 0.000 0.000 0.285 136 F C 0.300 176.039 175.800 -0.100 0.000 1.150 136 F CA -0.278 57.676 58.000 -0.078 0.000 0.759 136 F CB -1.032 37.936 39.000 -0.054 0.000 0.843 136 F HN 0.114 nan 8.300 nan 0.000 0.514 137 I N 3.346 123.920 120.570 0.007 0.000 2.624 137 I HA -0.048 4.122 4.170 0.000 0.000 0.307 137 I C 0.956 177.052 176.117 -0.036 0.000 1.191 137 I CA -0.418 60.869 61.300 -0.021 0.000 1.708 137 I CB -1.609 36.344 38.000 -0.079 0.000 1.521 137 I HN 0.588 nan 8.210 nan 0.000 0.805 138 E N 3.588 123.810 120.200 0.035 0.000 2.892 138 E HA -0.026 4.324 4.350 0.000 0.000 0.273 138 E C -0.535 176.039 176.600 -0.043 0.000 0.921 138 E CA 0.493 56.886 56.400 -0.012 0.000 0.968 138 E CB 0.776 30.488 29.700 0.020 0.000 0.941 138 E HN 0.268 nan 8.360 nan 0.000 0.492 139 V N 3.643 123.525 119.914 -0.053 0.000 2.445 139 V HA 0.039 4.159 4.120 0.000 0.000 0.283 139 V C -0.651 175.494 176.094 0.085 0.000 1.014 139 V CA -1.037 61.274 62.300 0.017 0.000 0.852 139 V CB 1.421 33.265 31.823 0.035 0.000 1.021 139 V HN 0.717 nan 8.190 nan 0.000 0.435 140 D N 3.963 124.399 120.400 0.059 0.000 2.417 140 D HA 0.277 4.917 4.640 0.000 0.000 0.250 140 D C -0.346 176.001 176.300 0.077 0.000 1.166 140 D CA -0.060 53.974 54.000 0.057 0.000 0.881 140 D CB 1.403 42.221 40.800 0.031 0.000 1.164 140 D HN 0.225 nan 8.370 nan 0.000 0.467 141 V N 2.893 122.855 119.914 0.080 0.000 2.340 141 V HA 0.376 4.496 4.120 0.000 0.000 0.277 141 V C 0.436 176.551 176.094 0.035 0.000 1.017 141 V CA -0.276 62.063 62.300 0.065 0.000 0.820 141 V CB 0.504 32.377 31.823 0.082 0.000 1.028 141 V HN 0.797 nan 8.190 nan 0.000 0.436 142 S N 3.501 119.214 115.700 0.022 0.000 3.102 142 S HA 0.149 4.619 4.470 0.000 0.000 0.265 142 S C 1.646 176.250 174.600 0.006 0.000 1.072 142 S CA 0.789 58.997 58.200 0.012 0.000 0.946 142 S CB 0.257 63.464 63.200 0.011 0.000 0.901 142 S HN 0.802 nan 8.310 nan 0.000 0.437 143 G N 2.424 111.227 108.800 0.006 0.000 3.340 143 G HA2 0.270 4.230 3.960 0.000 0.000 0.240 143 G HA3 0.270 4.230 3.960 0.000 0.000 0.240 143 G C -0.130 174.769 174.900 -0.002 0.000 1.327 143 G CA 0.109 45.210 45.100 0.001 0.000 1.170 143 G HN 0.379 nan 8.290 nan 0.000 0.520 144 L N 1.281 122.503 121.223 -0.001 0.000 2.335 144 L HA 0.374 4.714 4.340 0.000 0.000 0.268 144 L C -0.342 176.524 176.870 -0.007 0.000 1.037 144 L CA -0.772 54.064 54.840 -0.006 0.000 0.895 144 L CB 0.755 42.807 42.059 -0.011 0.000 1.266 144 L HN 0.162 nan 8.230 nan 0.000 0.439 145 E N 3.763 123.960 120.200 -0.005 0.000 2.174 145 E HA 0.265 4.615 4.350 0.000 0.000 0.282 145 E C 0.447 177.044 176.600 -0.005 0.000 0.992 145 E CA -0.634 55.763 56.400 -0.004 0.000 0.803 145 E CB 0.853 30.552 29.700 -0.002 0.000 1.090 145 E HN 0.433 nan 8.360 nan 0.000 0.396 146 I N 2.867 123.433 120.570 -0.006 0.000 3.492 146 I HA 0.050 4.220 4.170 0.000 0.000 0.310 146 I C 0.759 176.874 176.117 -0.003 0.000 1.254 146 I CA 1.171 62.467 61.300 -0.007 0.000 1.378 146 I CB -0.844 37.152 38.000 -0.006 0.000 1.457 146 I HN 0.715 nan 8.210 nan 0.000 0.524 147 G N 3.881 112.680 108.800 -0.001 0.000 3.288 147 G HA2 -0.068 3.892 3.960 0.000 0.000 0.219 147 G HA3 -0.068 3.892 3.960 0.000 0.000 0.219 147 G C -0.427 174.478 174.900 0.008 0.000 0.944 147 G CA 0.088 45.190 45.100 0.003 0.000 0.854 147 G HN 0.919 nan 8.290 nan 0.000 0.632 148 D N -0.294 120.111 120.400 0.008 0.000 2.812 148 D HA 0.805 5.445 4.640 0.000 0.000 0.318 148 D C 0.253 176.564 176.300 0.018 0.000 1.234 148 D CA 0.212 54.222 54.000 0.017 0.000 0.989 148 D CB 1.040 41.846 40.800 0.010 0.000 1.442 148 D HN 0.788 nan 8.370 nan 0.000 0.537 149 S N -1.311 114.405 115.700 0.026 0.000 2.873 149 S HA 0.741 5.211 4.470 0.000 0.000 0.303 149 S C -1.700 172.891 174.600 -0.015 0.000 1.222 149 S CA -0.720 57.498 58.200 0.030 0.000 0.923 149 S CB 0.392 63.647 63.200 0.092 0.000 1.286 149 S HN 1.340 nan 8.310 nan 0.000 0.571 150 L N -0.852 120.363 121.223 -0.013 0.000 2.506 150 L HA 0.935 5.275 4.340 0.000 0.000 0.257 150 L C -0.645 176.189 176.870 -0.061 0.000 0.964 150 L CA -0.987 53.764 54.840 -0.147 0.000 0.836 150 L CB 1.612 43.642 42.059 -0.049 0.000 1.384 150 L HN 1.177 nan 8.230 nan 0.000 0.410 151 H N 1.902 121.006 119.070 0.056 0.000 5.308 151 H HA 0.814 5.370 4.556 0.000 0.000 0.134 151 H C 1.067 176.425 175.328 0.050 0.000 1.313 151 H CA 0.167 56.254 56.048 0.065 0.000 0.182 151 H CB -0.745 29.057 29.762 0.067 0.000 1.676 151 H HN 1.033 nan 8.280 nan 0.000 0.205 152 A N 0.349 123.399 122.820 0.383 0.000 5.429 152 A HA -0.348 3.972 4.320 0.000 0.000 0.497 152 A C 1.686 179.328 177.584 0.098 0.000 1.571 152 A CA 3.106 55.267 52.037 0.206 0.000 1.419 152 A CB -1.884 17.221 19.000 0.175 0.000 1.540 152 A HN 1.083 nan 8.150 nan 0.000 0.590 153 S N -0.184 115.550 115.700 0.057 0.000 2.574 153 S HA 0.288 4.758 4.470 0.000 0.000 0.242 153 S C -0.077 174.531 174.600 0.013 0.000 0.982 153 S CA 0.610 58.826 58.200 0.026 0.000 0.977 153 S CB -0.680 62.529 63.200 0.016 0.000 0.814 153 S HN 0.470 nan 8.310 nan 0.000 0.464 154 D N 2.527 122.934 120.400 0.011 0.000 2.629 154 D HA 0.119 4.759 4.640 0.000 0.000 0.259 154 D C 0.341 176.642 176.300 0.001 0.000 1.305 154 D CA 0.421 54.417 54.000 -0.006 0.000 0.937 154 D CB -0.497 40.280 40.800 -0.038 0.000 1.055 154 D HN 0.580 nan 8.370 nan 0.000 0.471 155 L N -2.901 118.323 121.223 0.002 0.000 2.286 155 L HA 0.501 4.841 4.340 0.000 0.000 0.265 155 L C 0.565 177.431 176.870 -0.007 0.000 1.012 155 L CA -1.349 53.489 54.840 -0.002 0.000 0.818 155 L CB 1.497 43.550 42.059 -0.010 0.000 1.337 155 L HN -0.397 nan 8.230 nan 0.000 0.438 156 K N 2.436 122.831 120.400 -0.008 0.000 2.480 156 K HA 0.299 4.619 4.320 0.000 0.000 0.241 156 K C -0.578 176.014 176.600 -0.012 0.000 1.261 156 K CA -0.401 55.883 56.287 -0.006 0.000 1.193 156 K CB -0.531 31.969 32.500 0.001 0.000 1.598 156 K HN 0.657 nan 8.250 nan 0.000 0.278 157 L N 0.865 122.078 121.223 -0.016 0.000 2.363 157 L HA 0.441 4.781 4.340 0.000 0.000 0.286 157 L C -2.251 174.607 176.870 -0.020 0.000 1.106 157 L CA -2.094 52.732 54.840 -0.023 0.000 0.859 157 L CB -0.284 41.760 42.059 -0.025 0.000 1.223 157 L HN 0.131 nan 8.230 nan 0.000 0.446 158 P HA 0.033 nan 4.420 nan 0.000 0.264 158 P C -2.346 174.943 177.300 -0.018 0.000 1.173 158 P CA -0.242 62.846 63.100 -0.018 0.000 0.761 158 P CB -0.176 31.509 31.700 -0.024 0.000 0.794 159 P HA 0.165 nan 4.420 nan 0.000 0.271 159 P C 0.799 178.090 177.300 -0.015 0.000 1.216 159 P CA 0.843 63.936 63.100 -0.013 0.000 0.776 159 P CB 0.408 32.102 31.700 -0.010 0.000 0.881 160 G N 0.498 109.289 108.800 -0.015 0.000 2.159 160 G HA2 -0.126 3.834 3.960 0.000 0.000 0.227 160 G HA3 -0.126 3.834 3.960 0.000 0.000 0.227 160 G C -0.293 174.595 174.900 -0.020 0.000 0.986 160 G CA -0.214 44.876 45.100 -0.016 0.000 0.651 160 G HN 0.541 nan 8.290 nan 0.000 0.523 161 V N 1.915 121.816 119.914 -0.022 0.000 2.610 161 V HA 0.487 4.607 4.120 0.000 0.000 0.288 161 V C -0.763 175.314 176.094 -0.029 0.000 1.055 161 V CA -0.902 61.381 62.300 -0.028 0.000 0.902 161 V CB 1.696 33.498 31.823 -0.035 0.000 1.030 161 V HN 0.455 nan 8.190 nan 0.000 0.448 162 E N 5.142 125.326 120.200 -0.028 0.000 2.195 162 E HA 0.614 4.964 4.350 0.000 0.000 0.271 162 E C -0.195 176.384 176.600 -0.036 0.000 0.923 162 E CA -0.891 55.493 56.400 -0.026 0.000 0.790 162 E CB 2.768 32.458 29.700 -0.018 0.000 1.155 162 E HN 0.646 nan 8.360 nan 0.000 0.402 163 L N -1.102 120.100 121.223 -0.036 0.000 2.473 163 L HA 0.551 4.891 4.340 0.000 0.000 0.268 163 L C 0.393 177.236 176.870 -0.045 0.000 1.215 163 L CA -0.363 54.448 54.840 -0.049 0.000 0.823 163 L CB 0.367 42.403 42.059 -0.038 0.000 1.099 163 L HN 0.587 nan 8.230 nan 0.000 0.483 164 A N 2.282 125.064 122.820 -0.064 0.000 2.855 164 A HA 0.561 4.881 4.320 0.000 0.000 0.301 164 A C 0.747 178.310 177.584 -0.036 0.000 1.076 164 A CA -0.305 51.700 52.037 -0.054 0.000 1.004 164 A CB 0.027 18.976 19.000 -0.085 0.000 1.152 164 A HN 0.642 nan 8.150 nan 0.000 0.531 165 V N -0.462 119.443 119.914 -0.014 0.000 2.695 165 V HA 0.114 4.234 4.120 0.000 0.000 0.230 165 V C 1.822 177.936 176.094 0.033 0.000 1.110 165 V CA 1.822 64.136 62.300 0.023 0.000 1.159 165 V CB 0.276 32.115 31.823 0.026 0.000 0.875 165 V HN 0.745 nan 8.190 nan 0.000 0.502 166 S N -1.425 114.293 115.700 0.029 0.000 5.768 166 S HA 0.208 4.678 4.470 0.000 0.000 0.129 166 S C -2.172 172.445 174.600 0.028 0.000 1.124 166 S CA -0.019 58.198 58.200 0.030 0.000 1.411 166 S CB -0.987 62.236 63.200 0.037 0.000 1.995 166 S HN 0.505 nan 8.310 nan 0.000 0.565 167 P HA 0.842 nan 4.420 nan 0.000 0.301 167 P C -0.139 177.203 177.300 0.070 0.000 1.309 167 P CA 0.079 63.213 63.100 0.057 0.000 0.782 167 P CB 1.858 33.595 31.700 0.062 0.000 1.282 168 E N -2.334 117.923 120.200 0.096 0.000 1.160 168 E HA -0.089 4.261 4.350 0.000 0.000 0.206 168 E C -0.343 176.227 176.600 -0.050 0.000 0.973 168 E CA 0.128 56.561 56.400 0.054 0.000 0.950 168 E CB -1.428 28.276 29.700 0.008 0.000 4.871 168 E HN 0.415 nan 8.360 nan 0.000 0.589 169 E N 2.341 122.559 120.200 0.030 0.000 2.868 169 E HA 0.002 4.352 4.350 0.000 0.000 0.246 169 E C -0.612 176.045 176.600 0.094 0.000 0.962 169 E CA 1.117 57.556 56.400 0.065 0.000 0.955 169 E CB 0.308 30.117 29.700 0.183 0.000 0.903 169 E HN 0.248 nan 8.360 nan 0.000 0.524 170 T N 4.554 119.108 114.554 0.000 0.000 2.871 170 T HA 0.022 4.372 4.350 0.000 0.000 0.296 170 T C 1.421 176.258 174.700 0.229 0.000 0.998 170 T CA 0.006 62.159 62.100 0.089 0.000 1.162 170 T CB 0.072 68.951 68.868 0.018 0.000 0.947 170 T HN 0.445 nan 8.240 nan 0.000 0.536 171 I N 0.381 121.114 120.570 0.272 0.000 4.070 171 I HA 0.717 4.887 4.170 0.000 0.000 0.328 171 I C 0.620 176.872 176.117 0.224 0.000 1.298 171 I CA -0.326 61.135 61.300 0.268 0.000 1.173 171 I CB -0.075 38.061 38.000 0.227 0.000 1.051 171 I HN 0.654 nan 8.210 nan 0.000 0.409 172 A N 0.472 123.375 122.820 0.139 0.000 2.569 172 A HA 0.895 5.215 4.320 0.000 0.000 0.292 172 A C -1.536 176.051 177.584 0.005 0.000 1.032 172 A CA -0.147 51.889 52.037 -0.002 0.000 0.669 172 A CB 0.200 19.122 19.000 -0.131 0.000 1.290 172 A HN 1.043 nan 8.150 nan 0.000 0.422 173 A N -0.051 122.738 122.820 -0.051 0.000 2.566 173 A HA 0.669 4.989 4.320 0.000 0.000 0.297 173 A C -1.495 176.058 177.584 -0.052 0.000 1.059 173 A CA -0.305 51.717 52.037 -0.024 0.000 0.691 173 A CB 1.310 20.313 19.000 0.004 0.000 1.282 173 A HN 1.791 nan 8.150 nan 0.000 0.401 174 V N 3.260 123.152 119.914 -0.036 0.000 2.304 174 V HA 0.449 4.569 4.120 0.000 0.000 0.269 174 V C 0.319 176.399 176.094 -0.023 0.000 1.036 174 V CA -0.194 62.084 62.300 -0.038 0.000 0.840 174 V CB 0.901 32.705 31.823 -0.032 0.000 1.036 174 V HN 1.095 nan 8.190 nan 0.000 0.466 175 V N 5.225 125.124 119.914 -0.024 0.000 2.716 175 V HA 0.709 4.829 4.120 0.000 0.000 0.304 175 V C -2.000 174.085 176.094 -0.014 0.000 1.053 175 V CA -2.290 60.000 62.300 -0.016 0.000 0.984 175 V CB 1.304 33.117 31.823 -0.016 0.000 1.021 175 V HN 0.614 nan 8.190 nan 0.000 0.467 176 P HA 0.223 nan 4.420 nan 0.000 0.271 176 P C -2.548 174.747 177.300 -0.008 0.000 1.238 176 P CA -0.598 62.498 63.100 -0.008 0.000 0.794 176 P CB -0.461 31.236 31.700 -0.005 0.000 0.959 177 P HA 0.251 nan 4.420 nan 0.000 0.293 177 P C -0.648 176.649 177.300 -0.005 0.000 1.304 177 P CA -0.070 63.026 63.100 -0.006 0.000 0.767 177 P CB 0.498 32.195 31.700 -0.005 0.000 1.247 178 E N 0.031 120.229 120.200 -0.004 0.000 2.109 178 E HA 0.256 4.606 4.350 0.000 0.000 0.278 178 E C -1.166 175.433 176.600 -0.002 0.000 0.954 178 E CA -0.220 56.178 56.400 -0.003 0.000 0.779 178 E CB 0.034 29.733 29.700 -0.003 0.000 1.093 178 E HN 0.230 nan 8.360 nan 0.000 0.401 179 D N 4.247 124.645 120.400 -0.002 0.000 2.593 179 D HA 0.104 4.744 4.640 0.000 0.000 0.251 179 D C 0.861 177.160 176.300 -0.001 0.000 1.140 179 D CA -0.562 53.437 54.000 -0.001 0.000 0.855 179 D CB 1.921 42.720 40.800 -0.001 0.000 1.267 179 D HN 0.319 nan 8.370 nan 0.000 0.532 180 V N 3.348 123.262 119.914 -0.001 0.000 2.313 180 V HA -0.227 3.893 4.120 0.000 0.000 0.253 180 V C 1.210 177.303 176.094 -0.000 0.000 1.070 180 V CA 1.599 63.899 62.300 -0.000 0.000 1.057 180 V CB -0.336 31.487 31.823 -0.000 0.000 0.653 180 V HN 0.610 nan 8.190 nan 0.000 0.450 181 E N 1.477 121.677 120.200 -0.001 0.000 2.778 181 E HA 0.091 4.441 4.350 0.000 0.000 0.318 181 E C 0.025 176.624 176.600 -0.001 0.000 1.309 181 E CA 0.416 56.816 56.400 -0.001 0.000 1.419 181 E CB -0.475 29.225 29.700 -0.000 0.000 1.150 181 E HN 0.559 nan 8.360 nan 0.000 0.492 182 K N 1.410 121.809 120.400 -0.001 0.000 2.740 182 K HA 0.344 4.664 4.320 0.000 0.000 0.246 182 K C -0.638 175.961 176.600 -0.001 0.000 1.021 182 K CA -0.248 56.038 56.287 -0.001 0.000 1.021 182 K CB 0.984 33.483 32.500 -0.001 0.000 1.233 182 K HN 0.089 nan 8.250 nan 0.000 0.497 183 L N 2.193 123.416 121.223 -0.001 0.000 2.448 183 L HA 0.437 4.777 4.340 0.000 0.000 0.257 183 L C -0.633 176.236 176.870 -0.001 0.000 1.504 183 L CA -0.545 54.294 54.840 -0.001 0.000 0.852 183 L CB 1.599 43.657 42.059 -0.001 0.000 1.051 183 L HN 0.530 nan 8.230 nan 0.000 0.518 184 A N 0.697 123.516 122.820 -0.001 0.000 2.709 184 A HA 0.399 4.719 4.320 0.000 0.000 0.332 184 A C 0.626 178.210 177.584 -0.001 0.000 1.241 184 A CA -0.307 51.729 52.037 -0.001 0.000 0.782 184 A CB 0.760 19.760 19.000 -0.001 0.000 1.109 184 A HN 0.658 nan 8.150 nan 0.000 0.472 185 E N 1.321 121.520 120.200 -0.001 0.000 2.307 185 E HA 0.035 4.385 4.350 0.000 0.000 0.195 185 E C 0.205 176.805 176.600 -0.001 0.000 0.975 185 E CA 0.267 56.667 56.400 -0.001 0.000 0.878 185 E CB 0.224 29.923 29.700 -0.001 0.000 0.845 185 E HN 0.749 nan 8.360 nan 0.000 0.488 186 E N 0.000 120.200 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 186 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440