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 1bvs_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIFSVRGEVL EVALDHAVIE AAGIGYRVNA TPSALATLNQ GSQARLVTAM DATA SEQUENCE VVREDSMTLY GFSDAENRDL FLALLSVSGV GPRLAMATLA VHDAAALRQA DATA SEQUENCE LADSDVASLT RVPGIGRRGA ERIVLELADK VGPXXXXXXX XXXXXXGNAV DATA SEQUENCE RGSVVEALVG LGFAAKQAEE ATDQVLDGEX XXXXXXATSS ALRAALSLLG DATA SEQUENCE KTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 0.805 121.473 120.570 0.163 0.000 2.530 2 I HA 0.306 4.476 4.170 0.000 0.000 0.297 2 I C -0.262 176.108 176.117 0.421 0.000 1.011 2 I CA -0.287 61.104 61.300 0.152 0.000 1.107 2 I CB 2.140 40.169 38.000 0.048 0.000 1.285 2 I HN 0.090 nan 8.210 nan 0.000 0.436 3 F N 2.477 122.420 119.950 -0.011 0.000 2.880 3 F HA 0.223 4.750 4.527 0.000 0.000 0.346 3 F C 0.535 176.339 175.800 0.007 0.000 1.054 3 F CA -0.208 57.803 58.000 0.019 0.000 1.151 3 F CB 0.621 39.636 39.000 0.024 0.000 1.066 3 F HN 0.420 nan 8.300 nan 0.000 0.566 4 S N -0.466 115.311 115.700 0.128 0.000 2.547 4 S HA 0.725 5.195 4.470 0.000 0.000 0.270 4 S C -1.578 173.001 174.600 -0.036 0.000 1.150 4 S CA -0.483 57.742 58.200 0.041 0.000 0.850 4 S CB 1.923 65.161 63.200 0.063 0.000 1.118 4 S HN -0.241 nan 8.310 nan 0.000 0.461 5 V N 3.084 122.967 119.914 -0.050 0.000 2.465 5 V HA 0.456 4.576 4.120 0.000 0.000 0.263 5 V C 0.070 176.150 176.094 -0.023 0.000 0.981 5 V CA -0.558 61.695 62.300 -0.078 0.000 0.838 5 V CB 0.838 32.583 31.823 -0.131 0.000 1.068 5 V HN 0.922 nan 8.190 nan 0.000 0.458 6 R N 2.578 123.074 120.500 -0.006 0.000 2.298 6 R HA 0.671 5.011 4.340 0.000 0.000 0.310 6 R C 0.355 176.667 176.300 0.019 0.000 1.068 6 R CA 0.717 56.822 56.100 0.008 0.000 0.957 6 R CB 1.168 31.475 30.300 0.011 0.000 1.003 6 R HN 0.727 nan 8.270 nan 0.000 0.454 7 G N 2.556 111.369 108.800 0.021 0.000 2.604 7 G HA2 0.080 4.040 3.960 0.000 0.000 0.242 7 G HA3 0.080 4.040 3.960 0.000 0.000 0.242 7 G C -1.616 173.297 174.900 0.022 0.000 1.208 7 G CA -0.590 44.528 45.100 0.030 0.000 0.912 7 G HN 0.580 nan 8.290 nan 0.000 0.502 8 E N 0.064 120.278 120.200 0.023 0.000 2.145 8 E HA 0.525 4.875 4.350 0.000 0.000 0.270 8 E C -0.853 175.754 176.600 0.012 0.000 0.906 8 E CA -0.590 55.819 56.400 0.014 0.000 0.761 8 E CB 1.849 31.556 29.700 0.011 0.000 1.116 8 E HN 0.200 nan 8.360 nan 0.000 0.408 9 V N 7.170 127.088 119.914 0.007 0.000 2.415 9 V HA 0.021 4.141 4.120 0.000 0.000 0.267 9 V C 1.084 177.179 176.094 0.001 0.000 1.042 9 V CA 0.233 62.535 62.300 0.004 0.000 1.000 9 V CB 0.260 32.083 31.823 0.000 0.000 1.015 9 V HN 0.786 nan 8.190 nan 0.000 0.478 10 L N 2.571 123.794 121.223 0.000 0.000 2.129 10 L HA 0.324 4.664 4.340 0.000 0.000 0.200 10 L C 1.210 178.079 176.870 -0.003 0.000 1.159 10 L CA 0.516 55.354 54.840 -0.003 0.000 0.795 10 L CB -0.151 41.904 42.059 -0.007 0.000 0.951 10 L HN 0.474 nan 8.230 nan 0.000 0.463 11 E N 0.456 120.654 120.200 -0.002 0.000 2.248 11 E HA 0.366 4.716 4.350 0.000 0.000 0.272 11 E C -1.302 175.300 176.600 0.003 0.000 1.008 11 E CA -0.284 56.117 56.400 0.001 0.000 0.856 11 E CB 2.387 32.090 29.700 0.005 0.000 1.120 11 E HN -0.095 nan 8.360 nan 0.000 0.397 12 V N 2.972 122.889 119.914 0.004 0.000 2.467 12 V HA 0.244 4.364 4.120 0.000 0.000 0.260 12 V C 0.540 176.637 176.094 0.005 0.000 0.963 12 V CA -0.433 61.869 62.300 0.003 0.000 0.856 12 V CB 0.573 32.395 31.823 -0.002 0.000 1.087 12 V HN 0.776 nan 8.190 nan 0.000 0.467 13 A N 2.970 125.801 122.820 0.018 0.000 2.238 13 A HA 0.454 4.774 4.320 0.000 0.000 0.276 13 A C 1.242 178.822 177.584 -0.007 0.000 1.464 13 A CA 0.633 52.674 52.037 0.007 0.000 0.835 13 A CB 0.086 19.100 19.000 0.023 0.000 1.277 13 A HN 0.576 nan 8.150 nan 0.000 0.534 14 L N -0.546 120.662 121.223 -0.025 0.000 2.056 14 L HA 0.067 4.407 4.340 0.000 0.000 0.202 14 L C 2.116 178.974 176.870 -0.021 0.000 1.086 14 L CA 1.900 56.724 54.840 -0.027 0.000 0.758 14 L CB -1.171 40.864 42.059 -0.039 0.000 0.912 14 L HN 0.792 nan 8.230 nan 0.000 0.446 15 D N -1.329 119.053 120.400 -0.030 0.000 2.178 15 D HA -0.087 4.553 4.640 0.000 0.000 0.217 15 D C 0.843 177.184 176.300 0.068 0.000 0.992 15 D CA 0.466 54.465 54.000 -0.002 0.000 0.895 15 D CB -1.093 39.694 40.800 -0.021 0.000 1.031 15 D HN 0.326 nan 8.370 nan 0.000 0.453 16 H N 0.759 119.788 119.070 -0.068 0.000 2.998 16 H HA 0.353 4.909 4.556 0.000 0.000 0.353 16 H C -0.157 175.132 175.328 -0.066 0.000 1.099 16 H CA 0.167 56.169 56.048 -0.077 0.000 1.393 16 H CB 0.533 30.258 29.762 -0.062 0.000 1.343 16 H HN 0.387 nan 8.280 nan 0.000 0.609 17 A N 2.372 125.214 122.820 0.036 0.000 2.604 17 A HA 0.533 4.853 4.320 0.000 0.000 0.295 17 A C -1.321 176.249 177.584 -0.023 0.000 1.067 17 A CA -0.555 51.482 52.037 -0.000 0.000 0.683 17 A CB 1.640 20.624 19.000 -0.026 0.000 1.281 17 A HN 0.410 nan 8.150 nan 0.000 0.407 18 V N 2.378 122.284 119.914 -0.013 0.000 2.735 18 V HA 0.617 4.737 4.120 0.000 0.000 0.310 18 V C -0.817 175.280 176.094 0.004 0.000 1.061 18 V CA -0.415 61.877 62.300 -0.013 0.000 0.913 18 V CB 1.810 33.623 31.823 -0.018 0.000 1.005 18 V HN 0.727 nan 8.190 nan 0.000 0.428 19 I N 2.602 123.190 120.570 0.031 0.000 2.533 19 I HA 0.483 4.653 4.170 0.000 0.000 0.290 19 I C -0.214 175.950 176.117 0.079 0.000 1.056 19 I CA -0.515 60.816 61.300 0.051 0.000 1.057 19 I CB 2.217 40.253 38.000 0.059 0.000 1.240 19 I HN 0.640 nan 8.210 nan 0.000 0.423 20 E N 4.859 125.087 120.200 0.048 0.000 1.963 20 E HA 0.415 4.765 4.350 0.000 0.000 0.274 20 E C -0.297 176.349 176.600 0.076 0.000 1.061 20 E CA -0.475 55.950 56.400 0.040 0.000 0.847 20 E CB 1.011 30.717 29.700 0.010 0.000 1.083 20 E HN 0.741 nan 8.360 nan 0.000 0.402 21 A N 3.946 126.859 122.820 0.155 0.000 2.539 21 A HA 0.432 4.752 4.320 0.000 0.000 0.306 21 A C 0.631 178.285 177.584 0.117 0.000 1.392 21 A CA 0.350 52.486 52.037 0.166 0.000 1.060 21 A CB -0.322 18.863 19.000 0.309 0.000 1.134 21 A HN 0.833 nan 8.150 nan 0.000 0.542 22 A N 2.197 125.057 122.820 0.066 0.000 1.797 22 A HA 0.234 4.554 4.320 0.000 0.000 0.241 22 A C 1.970 179.576 177.584 0.037 0.000 1.262 22 A CA 1.496 53.560 52.037 0.045 0.000 0.738 22 A CB -1.411 17.616 19.000 0.045 0.000 1.189 22 A HN 3.083 nan 8.150 nan 0.000 0.272 23 G N 0.449 109.258 108.800 0.016 0.000 4.933 23 G HA2 -0.170 3.790 3.960 0.000 0.000 0.285 23 G HA3 -0.170 3.790 3.960 0.000 0.000 0.285 23 G C 0.339 175.217 174.900 -0.037 0.000 1.596 23 G CA 0.310 45.406 45.100 -0.007 0.000 1.081 23 G HN 1.783 nan 8.290 nan 0.000 0.710 24 I N 3.125 123.658 120.570 -0.061 0.000 2.948 24 I HA 0.448 4.618 4.170 0.000 0.000 0.290 24 I C 1.250 177.229 176.117 -0.229 0.000 1.226 24 I CA 1.222 62.400 61.300 -0.202 0.000 1.413 24 I CB 0.690 38.471 38.000 -0.365 0.000 1.352 24 I HN 0.773 nan 8.210 nan 0.000 0.597 25 G N 4.275 112.878 108.800 -0.328 0.000 2.557 25 G HA2 0.572 4.532 3.960 0.000 0.000 0.310 25 G HA3 0.572 4.532 3.960 0.000 0.000 0.310 25 G C -1.473 173.224 174.900 -0.338 0.000 1.328 25 G CA -0.338 44.642 45.100 -0.201 0.000 0.945 25 G HN 0.328 nan 8.290 nan 0.000 0.494 26 Y N 1.602 121.869 120.300 -0.055 0.000 2.320 26 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 26 Y C 0.973 176.802 175.900 -0.118 0.000 1.055 26 Y CA -0.808 57.245 58.100 -0.079 0.000 1.143 26 Y CB 1.418 39.837 38.460 -0.068 0.000 1.193 26 Y HN 0.354 nan 8.280 nan 0.000 0.477 27 R N 3.069 123.541 120.500 -0.047 0.000 2.267 27 R HA 0.361 4.701 4.340 0.000 0.000 0.319 27 R C -1.651 174.510 176.300 -0.231 0.000 1.067 27 R CA -0.096 55.887 56.100 -0.194 0.000 0.936 27 R CB 0.352 30.460 30.300 -0.320 0.000 1.006 27 R HN 0.589 nan 8.270 nan 0.000 0.452 28 V N 6.351 126.128 119.914 -0.230 0.000 2.276 28 V HA 0.163 4.283 4.120 0.000 0.000 0.268 28 V C 0.235 176.175 176.094 -0.257 0.000 1.032 28 V CA -0.926 61.233 62.300 -0.235 0.000 0.810 28 V CB 0.724 32.456 31.823 -0.151 0.000 1.060 28 V HN 0.786 nan 8.190 nan 0.000 0.446 29 N N 2.993 121.494 118.700 -0.331 0.000 2.293 29 N HA 0.318 5.058 4.740 0.000 0.000 0.253 29 N C 0.156 175.518 175.510 -0.246 0.000 1.248 29 N CA 0.926 53.863 53.050 -0.187 0.000 0.845 29 N CB 1.212 39.544 38.487 -0.257 0.000 1.073 29 N HN 0.822 nan 8.380 nan 0.000 0.464 30 A N 1.325 124.041 122.820 -0.174 0.000 2.588 30 A HA 0.619 4.939 4.320 0.000 0.000 0.309 30 A C -0.570 176.916 177.584 -0.164 0.000 1.173 30 A CA -0.593 51.273 52.037 -0.285 0.000 0.631 30 A CB 1.355 20.184 19.000 -0.285 0.000 1.364 30 A HN 0.533 nan 8.150 nan 0.000 0.526 31 T N -1.388 113.077 114.554 -0.149 0.000 2.930 31 T HA 0.658 5.008 4.350 0.000 0.000 0.290 31 T C -2.065 172.623 174.700 -0.020 0.000 1.052 31 T CA -1.478 60.593 62.100 -0.049 0.000 1.017 31 T CB 1.793 70.665 68.868 0.007 0.000 1.137 31 T HN 0.282 nan 8.240 nan 0.000 0.511 32 P HA -0.213 nan 4.420 nan 0.000 0.216 32 P C 1.707 179.013 177.300 0.009 0.000 1.167 32 P CA 1.958 65.059 63.100 0.001 0.000 0.933 32 P CB -0.454 31.250 31.700 0.006 0.000 0.793 33 S N -0.146 115.569 115.700 0.024 0.000 2.409 33 S HA -0.244 4.226 4.470 0.000 0.000 0.237 33 S C 2.056 176.671 174.600 0.024 0.000 1.060 33 S CA 1.968 60.188 58.200 0.032 0.000 1.052 33 S CB -1.005 62.226 63.200 0.053 0.000 0.871 33 S HN 0.365 nan 8.310 nan 0.000 0.465 34 A N 0.980 123.808 122.820 0.013 0.000 1.884 34 A HA 0.333 4.653 4.320 0.000 0.000 0.212 34 A C 2.014 179.590 177.584 -0.012 0.000 1.265 34 A CA 0.431 52.468 52.037 -0.001 0.000 0.626 34 A CB -0.835 18.152 19.000 -0.021 0.000 0.943 34 A HN 0.336 nan 8.150 nan 0.000 0.466 35 L N 0.363 121.572 121.223 -0.024 0.000 2.211 35 L HA -0.309 4.031 4.340 0.000 0.000 0.216 35 L C 2.885 179.748 176.870 -0.010 0.000 1.092 35 L CA 1.268 56.095 54.840 -0.022 0.000 0.767 35 L CB -0.687 41.358 42.059 -0.024 0.000 0.894 35 L HN 0.481 nan 8.230 nan 0.000 0.437 36 A N -0.168 122.649 122.820 -0.005 0.000 1.829 36 A HA -0.187 4.133 4.320 0.000 0.000 0.216 36 A C 1.644 179.228 177.584 0.000 0.000 1.207 36 A CA 1.951 53.988 52.037 -0.000 0.000 0.622 36 A CB -1.300 17.703 19.000 0.005 0.000 0.846 36 A HN 0.447 nan 8.150 nan 0.000 0.447 37 T N -1.104 113.451 114.554 0.003 0.000 4.282 37 T HA 0.443 4.793 4.350 0.000 0.000 0.231 37 T C -0.545 174.155 174.700 -0.000 0.000 1.004 37 T CA 0.176 62.278 62.100 0.003 0.000 1.146 37 T CB -0.542 68.330 68.868 0.007 0.000 1.285 37 T HN 0.164 nan 8.240 nan 0.000 0.971 38 L N 2.751 123.973 121.223 -0.002 0.000 2.676 38 L HA 0.400 4.740 4.340 0.000 0.000 0.262 38 L C -1.191 175.678 176.870 -0.003 0.000 0.965 38 L CA -0.742 54.095 54.840 -0.004 0.000 0.920 38 L CB 1.655 43.709 42.059 -0.009 0.000 1.260 38 L HN 0.474 nan 8.230 nan 0.000 0.422 39 N N 3.106 121.805 118.700 -0.001 0.000 2.469 39 N HA 0.240 4.980 4.740 0.000 0.000 0.253 39 N C -0.224 175.286 175.510 -0.000 0.000 0.970 39 N CA -0.367 52.682 53.050 -0.000 0.000 0.940 39 N CB 2.010 40.497 38.487 0.001 0.000 1.128 39 N HN 0.633 nan 8.380 nan 0.000 0.503 40 Q N 0.643 120.443 119.800 -0.001 0.000 2.379 40 Q HA -0.046 4.294 4.340 0.000 0.000 0.320 40 Q C 1.132 177.132 176.000 0.000 0.000 1.153 40 Q CA 1.684 57.487 55.803 -0.001 0.000 0.993 40 Q CB 0.231 28.968 28.738 -0.001 0.000 1.265 40 Q HN 0.873 nan 8.270 nan 0.000 0.423 41 G N 1.392 110.192 108.800 0.000 0.000 2.196 41 G HA2 -0.359 3.601 3.960 0.000 0.000 0.268 41 G HA3 -0.359 3.601 3.960 0.000 0.000 0.268 41 G C 0.128 175.030 174.900 0.002 0.000 0.975 41 G CA 0.620 45.721 45.100 0.001 0.000 0.648 41 G HN 0.798 nan 8.290 nan 0.000 0.538 42 S N -0.795 114.906 115.700 0.002 0.000 2.654 42 S HA 0.665 5.135 4.470 0.000 0.000 0.283 42 S C 0.212 174.815 174.600 0.005 0.000 1.180 42 S CA 0.177 58.379 58.200 0.003 0.000 1.021 42 S CB 1.692 64.893 63.200 0.003 0.000 1.018 42 S HN 0.585 nan 8.310 nan 0.000 0.532 43 Q N 1.206 121.010 119.800 0.006 0.000 2.317 43 Q HA 0.731 5.071 4.340 0.000 0.000 0.229 43 Q C -1.008 174.996 176.000 0.007 0.000 0.984 43 Q CA 0.139 55.947 55.803 0.008 0.000 0.911 43 Q CB 1.395 30.138 28.738 0.008 0.000 1.217 43 Q HN 1.045 nan 8.270 nan 0.000 0.501 44 A N 1.890 124.715 122.820 0.008 0.000 2.599 44 A HA 0.468 4.788 4.320 0.000 0.000 0.306 44 A C -1.662 175.926 177.584 0.006 0.000 1.014 44 A CA -0.670 51.371 52.037 0.006 0.000 0.784 44 A CB 0.688 19.689 19.000 0.003 0.000 1.229 44 A HN 0.736 nan 8.150 nan 0.000 0.398 45 R N 1.000 121.504 120.500 0.007 0.000 2.668 45 R HA 0.896 5.236 4.340 0.000 0.000 0.279 45 R C -1.250 175.053 176.300 0.004 0.000 0.976 45 R CA -0.610 55.494 56.100 0.007 0.000 0.978 45 R CB 1.368 31.676 30.300 0.012 0.000 1.133 45 R HN 1.680 nan 8.270 nan 0.000 0.484 46 L N 1.969 123.192 121.223 -0.001 0.000 2.639 46 L HA 0.331 4.671 4.340 0.000 0.000 0.264 46 L C -1.369 175.502 176.870 0.002 0.000 0.948 46 L CA -0.753 54.087 54.840 -0.001 0.000 0.912 46 L CB 1.706 43.754 42.059 -0.019 0.000 1.294 46 L HN 0.410 nan 8.230 nan 0.000 0.412 47 V N 3.396 123.328 119.914 0.030 0.000 2.742 47 V HA 0.023 4.143 4.120 0.000 0.000 0.302 47 V C 1.083 177.209 176.094 0.052 0.000 1.133 47 V CA 1.326 63.653 62.300 0.045 0.000 1.284 47 V CB -0.202 31.660 31.823 0.065 0.000 0.850 47 V HN 0.996 nan 8.190 nan 0.000 0.494 48 T N 3.340 117.898 114.554 0.008 0.000 2.919 48 T HA 0.836 5.186 4.350 0.000 0.000 0.282 48 T C -0.190 174.500 174.700 -0.017 0.000 1.020 48 T CA 0.093 62.193 62.100 0.000 0.000 0.994 48 T CB 1.706 70.575 68.868 0.002 0.000 1.180 48 T HN 1.169 nan 8.240 nan 0.000 0.566 49 A N 2.164 125.039 122.820 0.092 0.000 2.483 49 A HA 0.462 4.782 4.320 0.000 0.000 0.298 49 A C -0.696 177.061 177.584 0.290 0.000 1.052 49 A CA -0.590 51.548 52.037 0.167 0.000 0.978 49 A CB 0.305 19.546 19.000 0.401 0.000 1.506 49 A HN 0.795 nan 8.150 nan 0.000 0.388 50 M N 4.051 123.792 119.600 0.235 0.000 2.135 50 M HA 0.472 4.952 4.480 0.000 0.000 0.345 50 M C -1.170 175.270 176.300 0.233 0.000 1.340 50 M CA -0.189 55.242 55.300 0.218 0.000 1.162 50 M CB 0.259 32.954 32.600 0.159 0.000 1.570 50 M HN 0.388 nan 8.290 nan 0.000 0.454 51 V N 5.819 125.912 119.914 0.298 0.000 2.546 51 V HA 0.374 4.494 4.120 0.000 0.000 0.284 51 V C -0.184 176.015 176.094 0.174 0.000 1.050 51 V CA -0.505 61.939 62.300 0.241 0.000 0.981 51 V CB 1.518 33.533 31.823 0.319 0.000 0.990 51 V HN 0.638 nan 8.190 nan 0.000 0.474 52 V N 6.500 126.487 119.914 0.121 0.000 2.604 52 V HA 0.752 4.873 4.120 0.000 0.000 0.305 52 V C -0.224 175.913 176.094 0.071 0.000 1.043 52 V CA -0.654 61.700 62.300 0.091 0.000 0.888 52 V CB 2.037 33.905 31.823 0.075 0.000 0.995 52 V HN 0.867 nan 8.190 nan 0.000 0.429 53 R N 2.112 122.650 120.500 0.063 0.000 2.831 53 R HA 0.389 4.729 4.340 0.000 0.000 0.266 53 R C 0.816 177.140 176.300 0.040 0.000 1.051 53 R CA -0.810 55.320 56.100 0.050 0.000 0.943 53 R CB 0.894 31.227 30.300 0.055 0.000 1.228 53 R HN 0.803 nan 8.270 nan 0.000 0.467 54 E N 0.592 120.811 120.200 0.032 0.000 2.171 54 E HA -0.221 4.129 4.350 0.000 0.000 0.197 54 E C -0.304 176.312 176.600 0.027 0.000 0.997 54 E CA 2.052 58.468 56.400 0.026 0.000 0.810 54 E CB 0.225 29.938 29.700 0.022 0.000 0.738 54 E HN 0.510 nan 8.360 nan 0.000 0.467 55 D N -0.784 119.635 120.400 0.031 0.000 2.720 55 D HA 0.164 4.804 4.640 0.000 0.000 0.285 55 D C -0.840 175.482 176.300 0.035 0.000 1.359 55 D CA -0.422 53.596 54.000 0.029 0.000 0.818 55 D CB 0.526 41.342 40.800 0.027 0.000 1.108 55 D HN -0.124 nan 8.370 nan 0.000 0.474 56 S N -0.302 115.423 115.700 0.042 0.000 2.625 56 S HA 0.644 5.114 4.470 0.000 0.000 0.271 56 S C -0.481 174.150 174.600 0.052 0.000 1.161 56 S CA -0.912 57.317 58.200 0.048 0.000 0.820 56 S CB 1.969 65.210 63.200 0.068 0.000 1.137 56 S HN 0.155 nan 8.310 nan 0.000 0.470 57 M N 2.217 121.846 119.600 0.048 0.000 5.137 57 M HA 0.103 4.583 4.480 0.000 0.000 0.603 57 M C -0.589 175.731 176.300 0.032 0.000 2.327 57 M CA 0.023 55.355 55.300 0.053 0.000 0.365 57 M CB 1.175 33.804 32.600 0.048 0.000 1.978 57 M HN 0.838 nan 8.290 nan 0.000 0.650 58 T N 1.061 115.634 114.554 0.032 0.000 2.922 58 T HA 0.797 5.147 4.350 0.000 0.000 0.285 58 T C -0.584 174.056 174.700 -0.101 0.000 1.005 58 T CA -0.223 61.832 62.100 -0.074 0.000 1.061 58 T CB 0.920 69.733 68.868 -0.091 0.000 1.007 58 T HN 0.469 nan 8.240 nan 0.000 0.502 59 L N 3.504 124.548 121.223 -0.298 0.000 2.386 59 L HA 0.543 4.883 4.340 0.000 0.000 0.271 59 L C -1.310 175.238 176.870 -0.536 0.000 0.993 59 L CA -1.137 53.565 54.840 -0.230 0.000 0.819 59 L CB 1.829 43.809 42.059 -0.132 0.000 1.294 59 L HN 0.674 nan 8.230 nan 0.000 0.414 60 Y N 0.461 120.684 120.300 -0.129 0.000 2.429 60 Y HA 0.759 5.309 4.550 0.000 0.000 0.342 60 Y C 0.605 176.133 175.900 -0.619 0.000 1.004 60 Y CA -0.887 56.968 58.100 -0.407 0.000 1.075 60 Y CB 2.311 40.479 38.460 -0.487 0.000 1.214 60 Y HN 0.539 nan 8.280 nan 0.000 0.455 61 G N 1.977 110.321 108.800 -0.761 0.000 2.524 61 G HA2 0.728 4.688 3.960 0.000 0.000 0.310 61 G HA3 0.728 4.688 3.960 0.000 0.000 0.310 61 G C -1.834 172.485 174.900 -0.969 0.000 1.279 61 G CA -0.639 44.062 45.100 -0.664 0.000 0.974 61 G HN 0.359 nan 8.290 nan 0.000 0.484 62 F N -0.254 119.627 119.950 -0.116 0.000 2.613 62 F HA 0.396 4.923 4.527 0.000 0.000 0.314 62 F C 1.524 177.285 175.800 -0.064 0.000 1.075 62 F CA -0.695 57.245 58.000 -0.100 0.000 0.945 62 F CB 1.874 40.799 39.000 -0.125 0.000 1.310 62 F HN 0.498 nan 8.300 nan 0.000 0.467 63 S N -0.811 114.979 115.700 0.150 0.000 2.420 63 S HA -0.098 4.372 4.470 0.000 0.000 0.237 63 S C -0.129 174.510 174.600 0.064 0.000 1.023 63 S CA 1.584 59.831 58.200 0.077 0.000 0.991 63 S CB -0.986 62.249 63.200 0.059 0.000 0.792 63 S HN 0.770 nan 8.310 nan 0.000 0.488 64 D N -1.758 118.683 120.400 0.070 0.000 2.623 64 D HA 0.657 5.297 4.640 0.000 0.000 0.241 64 D C 0.425 176.728 176.300 0.006 0.000 1.241 64 D CA -0.287 53.733 54.000 0.033 0.000 0.788 64 D CB 0.960 41.770 40.800 0.018 0.000 1.413 64 D HN 0.004 nan 8.370 nan 0.000 0.429 65 A N 0.404 123.225 122.820 0.003 0.000 2.032 65 A HA -0.226 4.094 4.320 0.000 0.000 0.221 65 A C 1.547 179.100 177.584 -0.053 0.000 1.165 65 A CA 1.956 53.981 52.037 -0.020 0.000 0.645 65 A CB -0.799 18.212 19.000 0.018 0.000 0.807 65 A HN 0.625 nan 8.150 nan 0.000 0.453 66 E N 0.458 120.634 120.200 -0.040 0.000 1.998 66 E HA -0.170 4.180 4.350 0.000 0.000 0.196 66 E C 1.571 178.105 176.600 -0.110 0.000 1.003 66 E CA 1.597 57.966 56.400 -0.053 0.000 0.829 66 E CB -0.525 29.157 29.700 -0.030 0.000 0.777 66 E HN 0.673 nan 8.360 nan 0.000 0.460 67 N N 0.173 118.803 118.700 -0.116 0.000 2.586 67 N HA -0.192 4.548 4.740 0.000 0.000 0.191 67 N C 1.455 176.625 175.510 -0.566 0.000 1.085 67 N CA 1.204 54.124 53.050 -0.216 0.000 0.921 67 N CB -0.093 38.335 38.487 -0.098 0.000 0.954 67 N HN 0.193 nan 8.380 nan 0.000 0.448 68 R N -0.168 120.045 120.500 -0.478 0.000 2.123 68 R HA 0.119 4.459 4.340 0.000 0.000 0.209 68 R C 0.950 177.058 176.300 -0.320 0.000 1.078 68 R CA 0.880 56.578 56.100 -0.669 0.000 1.028 68 R CB -0.135 29.984 30.300 -0.302 0.000 0.939 68 R HN -0.062 nan 8.270 nan 0.000 0.463 69 D N 1.776 122.058 120.400 -0.197 0.000 2.123 69 D HA -0.155 4.485 4.640 0.000 0.000 0.196 69 D C 2.002 178.242 176.300 -0.101 0.000 0.992 69 D CA 1.711 55.645 54.000 -0.110 0.000 0.833 69 D CB -0.176 40.585 40.800 -0.065 0.000 0.954 69 D HN 0.261 nan 8.370 nan 0.000 0.455 70 L N -0.418 120.737 121.223 -0.114 0.000 2.017 70 L HA -0.136 4.204 4.340 0.000 0.000 0.208 70 L C 2.342 179.165 176.870 -0.078 0.000 1.073 70 L CA 0.941 55.730 54.840 -0.084 0.000 0.745 70 L CB -0.892 41.124 42.059 -0.072 0.000 0.894 70 L HN -0.019 nan 8.230 nan 0.000 0.432 71 F N 1.568 121.329 119.950 -0.316 0.000 2.027 71 F HA -0.292 4.235 4.527 0.000 0.000 0.297 71 F C 2.443 178.134 175.800 -0.181 0.000 1.129 71 F CA 1.647 59.471 58.000 -0.294 0.000 1.195 71 F CB -0.650 38.026 39.000 -0.540 0.000 0.960 71 F HN -0.148 nan 8.300 nan 0.000 0.485 72 L N -0.260 120.839 121.223 -0.207 0.000 2.021 72 L HA -0.341 3.999 4.340 0.000 0.000 0.215 72 L C 2.735 179.462 176.870 -0.239 0.000 1.074 72 L CA 1.469 56.154 54.840 -0.259 0.000 0.760 72 L CB -1.343 40.659 42.059 -0.094 0.000 0.889 72 L HN 0.396 nan 8.230 nan 0.000 0.433 73 A N 0.497 123.223 122.820 -0.157 0.000 1.837 73 A HA -0.265 4.055 4.320 0.000 0.000 0.216 73 A C 2.079 179.573 177.584 -0.150 0.000 1.210 73 A CA 2.166 54.132 52.037 -0.120 0.000 0.632 73 A CB -1.078 17.873 19.000 -0.082 0.000 0.843 73 A HN 0.315 nan 8.150 nan 0.000 0.448 74 L N -0.816 120.318 121.223 -0.150 0.000 2.034 74 L HA -0.259 4.081 4.340 0.000 0.000 0.217 74 L C 2.477 179.223 176.870 -0.208 0.000 1.077 74 L CA 1.800 56.554 54.840 -0.142 0.000 0.769 74 L CB -1.091 40.903 42.059 -0.109 0.000 0.890 74 L HN 0.500 nan 8.230 nan 0.000 0.435 75 L N -0.307 120.697 121.223 -0.365 0.000 2.051 75 L HA -0.282 4.058 4.340 0.000 0.000 0.214 75 L C 2.779 179.511 176.870 -0.231 0.000 1.076 75 L CA 2.210 56.803 54.840 -0.410 0.000 0.758 75 L CB -0.912 40.756 42.059 -0.652 0.000 0.890 75 L HN 0.445 nan 8.230 nan 0.000 0.433 76 S N -1.263 114.328 115.700 -0.182 0.000 2.419 76 S HA -0.080 4.390 4.470 0.000 0.000 0.235 76 S C 1.089 175.637 174.600 -0.087 0.000 1.019 76 S CA 0.735 58.868 58.200 -0.113 0.000 0.982 76 S CB -0.707 62.441 63.200 -0.087 0.000 0.789 76 S HN 0.228 nan 8.310 nan 0.000 0.490 77 V N 1.507 121.368 119.914 -0.089 0.000 3.681 77 V HA 0.173 4.293 4.120 0.000 0.000 0.298 77 V C 1.067 177.126 176.094 -0.058 0.000 1.097 77 V CA -0.223 62.039 62.300 -0.064 0.000 1.125 77 V CB 0.684 32.472 31.823 -0.058 0.000 1.140 77 V HN 0.386 nan 8.190 nan 0.000 0.476 78 S N 0.396 116.072 115.700 -0.041 0.000 2.603 78 S HA 0.471 4.941 4.470 0.000 0.000 0.268 78 S C 1.185 175.766 174.600 -0.032 0.000 1.317 78 S CA 0.317 58.497 58.200 -0.033 0.000 1.012 78 S CB 0.817 64.003 63.200 -0.024 0.000 0.926 78 S HN 1.425 nan 8.310 nan 0.000 0.539 79 G N 1.902 110.687 108.800 -0.026 0.000 4.982 79 G HA2 -0.428 3.532 3.960 0.000 0.000 0.351 79 G HA3 -0.428 3.532 3.960 0.000 0.000 0.351 79 G C 1.152 176.036 174.900 -0.027 0.000 1.462 79 G CA 1.848 46.936 45.100 -0.020 0.000 1.248 79 G HN 1.685 nan 8.290 nan 0.000 0.842 80 V N -0.892 119.004 119.914 -0.031 0.000 2.461 80 V HA 0.068 4.188 4.120 0.000 0.000 0.210 80 V C 2.667 178.738 176.094 -0.039 0.000 0.934 80 V CA 3.300 65.578 62.300 -0.038 0.000 1.107 80 V CB -1.497 30.287 31.823 -0.064 0.000 0.916 80 V HN 2.969 nan 8.190 nan 0.000 0.512 81 G N -2.130 106.625 108.800 -0.076 0.000 2.730 81 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 81 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 81 G C -1.485 173.368 174.900 -0.079 0.000 1.343 81 G CA -0.128 44.927 45.100 -0.075 0.000 0.826 81 G HN 0.758 nan 8.290 nan 0.000 0.582 82 P HA -0.152 nan 4.420 nan 0.000 0.220 82 P C 2.029 179.390 177.300 0.102 0.000 1.144 82 P CA 1.566 64.642 63.100 -0.040 0.000 0.800 82 P CB -0.015 31.593 31.700 -0.154 0.000 0.772 83 R N -0.481 120.067 120.500 0.078 0.000 2.171 83 R HA -0.172 4.168 4.340 0.000 0.000 0.226 83 R C 1.973 178.328 176.300 0.093 0.000 1.113 83 R CA 1.438 57.592 56.100 0.090 0.000 0.887 83 R CB -2.014 28.320 30.300 0.056 0.000 0.830 83 R HN 0.163 nan 8.270 nan 0.000 0.432 84 L N 0.881 122.141 121.223 0.060 0.000 1.921 84 L HA -0.132 4.208 4.340 0.000 0.000 0.219 84 L C 2.817 179.751 176.870 0.106 0.000 1.081 84 L CA 2.114 56.990 54.840 0.060 0.000 0.771 84 L CB -1.404 40.670 42.059 0.026 0.000 0.888 84 L HN 0.451 nan 8.230 nan 0.000 0.433 85 A N -0.697 122.170 122.820 0.078 0.000 1.853 85 A HA -0.419 3.901 4.320 0.000 0.000 0.255 85 A C 2.319 180.165 177.584 0.436 0.000 2.273 85 A CA 3.156 55.292 52.037 0.164 0.000 0.797 85 A CB -0.978 17.947 19.000 -0.125 0.000 0.844 85 A HN 0.478 nan 8.150 nan 0.000 0.520 86 M N -1.290 118.601 119.600 0.485 0.000 2.200 86 M HA -0.078 4.402 4.480 0.000 0.000 0.261 86 M C 2.601 179.011 176.300 0.184 0.000 1.074 86 M CA 1.864 57.335 55.300 0.285 0.000 1.098 86 M CB -1.855 30.867 32.600 0.203 0.000 1.268 86 M HN 0.610 nan 8.290 nan 0.000 0.432 87 A N -0.149 122.755 122.820 0.138 0.000 1.923 87 A HA -0.323 3.997 4.320 0.000 0.000 0.222 87 A C 2.193 179.827 177.584 0.084 0.000 1.258 87 A CA 3.500 55.590 52.037 0.088 0.000 0.670 87 A CB -1.697 17.345 19.000 0.070 0.000 0.834 87 A HN 0.651 nan 8.150 nan 0.000 0.470 88 T N 0.518 115.132 114.554 0.099 0.000 2.544 88 T HA -0.214 4.136 4.350 0.000 0.000 0.264 88 T C 1.760 176.516 174.700 0.093 0.000 1.096 88 T CA 1.701 63.852 62.100 0.085 0.000 1.181 88 T CB -0.698 68.223 68.868 0.089 0.000 0.864 88 T HN 0.372 nan 8.240 nan 0.000 0.415 89 L N 0.899 122.201 121.223 0.131 0.000 2.450 89 L HA -0.045 4.295 4.340 0.000 0.000 0.224 89 L C 2.893 179.828 176.870 0.108 0.000 1.149 89 L CA 0.570 55.482 54.840 0.120 0.000 0.816 89 L CB -0.699 41.448 42.059 0.147 0.000 0.932 89 L HN 0.325 nan 8.230 nan 0.000 0.449 90 A N -0.475 122.401 122.820 0.093 0.000 1.897 90 A HA -0.013 4.307 4.320 0.000 0.000 0.215 90 A C 1.755 179.355 177.584 0.027 0.000 1.181 90 A CA 0.783 52.855 52.037 0.058 0.000 0.620 90 A CB -0.324 18.704 19.000 0.048 0.000 0.821 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 V N -0.293 119.629 119.914 0.014 0.000 4.875 91 V HA -0.027 4.093 4.120 0.000 0.000 0.260 91 V C 0.802 176.891 176.094 -0.009 0.000 1.090 91 V CA -0.318 61.950 62.300 -0.053 0.000 0.710 91 V CB -0.746 31.033 31.823 -0.074 0.000 1.136 91 V HN 0.619 nan 8.190 nan 0.000 0.336 92 H N 1.173 120.257 119.070 0.023 0.000 3.094 92 H HA -0.002 4.554 4.556 0.000 0.000 0.320 92 H C 0.369 175.709 175.328 0.021 0.000 1.000 92 H CA 0.073 56.133 56.048 0.019 0.000 1.413 92 H CB 0.029 29.799 29.762 0.013 0.000 1.405 92 H HN 0.751 nan 8.280 nan 0.000 0.586 93 D N 3.000 123.506 120.400 0.175 0.000 1.981 93 D HA -0.077 4.563 4.640 0.000 0.000 0.243 93 D C 1.015 177.349 176.300 0.056 0.000 1.233 93 D CA 0.236 54.291 54.000 0.092 0.000 0.945 93 D CB 0.006 40.849 40.800 0.070 0.000 1.370 93 D HN 0.520 nan 8.370 nan 0.000 0.533 94 A N -0.578 122.257 122.820 0.025 0.000 2.668 94 A HA 0.424 4.744 4.320 0.000 0.000 0.223 94 A C 1.906 179.487 177.584 -0.004 0.000 1.896 94 A CA 2.136 54.174 52.037 0.002 0.000 0.922 94 A CB -1.288 17.706 19.000 -0.010 0.000 1.713 94 A HN 1.536 nan 8.150 nan 0.000 0.750 95 A N -2.286 120.526 122.820 -0.013 0.000 5.081 95 A HA -0.221 4.099 4.320 0.000 0.000 0.368 95 A C 2.604 180.173 177.584 -0.025 0.000 1.534 95 A CA 4.322 56.347 52.037 -0.021 0.000 0.697 95 A CB -2.021 16.963 19.000 -0.026 0.000 1.537 95 A HN 2.643 nan 8.150 nan 0.000 0.423 96 A N -2.005 120.789 122.820 -0.044 0.000 1.888 96 A HA -0.287 4.033 4.320 0.000 0.000 0.249 96 A C 2.156 179.728 177.584 -0.020 0.000 2.120 96 A CA 3.574 55.574 52.037 -0.061 0.000 0.772 96 A CB -1.117 17.828 19.000 -0.091 0.000 0.844 96 A HN 1.798 nan 8.150 nan 0.000 0.525 97 L N -0.982 120.242 121.223 0.001 0.000 1.925 97 L HA -0.158 4.182 4.340 0.000 0.000 0.215 97 L C 2.591 179.458 176.870 -0.005 0.000 1.082 97 L CA 2.430 57.275 54.840 0.007 0.000 0.764 97 L CB -0.783 41.282 42.059 0.010 0.000 0.887 97 L HN 0.484 nan 8.230 nan 0.000 0.432 98 R N -0.917 119.577 120.500 -0.010 0.000 2.227 98 R HA -0.373 3.967 4.340 0.000 0.000 0.259 98 R C 2.125 178.417 176.300 -0.012 0.000 1.139 98 R CA 2.631 58.723 56.100 -0.013 0.000 0.969 98 R CB -1.316 28.975 30.300 -0.015 0.000 0.903 98 R HN 0.728 nan 8.270 nan 0.000 0.452 99 Q N 0.285 120.076 119.800 -0.016 0.000 1.806 99 Q HA -0.131 4.209 4.340 0.000 0.000 0.277 99 Q C 2.283 178.276 176.000 -0.012 0.000 0.993 99 Q CA 2.029 57.822 55.803 -0.017 0.000 0.888 99 Q CB -1.398 27.325 28.738 -0.026 0.000 0.941 99 Q HN 0.529 nan 8.270 nan 0.000 0.420 100 A N 0.371 123.185 122.820 -0.010 0.000 1.886 100 A HA -0.310 4.010 4.320 0.000 0.000 0.240 100 A C 2.361 179.943 177.584 -0.003 0.000 1.875 100 A CA 2.776 54.812 52.037 -0.003 0.000 0.760 100 A CB -1.297 17.708 19.000 0.007 0.000 0.849 100 A HN 0.942 nan 8.150 nan 0.000 0.505 101 L N -1.106 120.115 121.223 -0.004 0.000 1.965 101 L HA -0.274 4.066 4.340 0.000 0.000 0.226 101 L C 2.996 179.863 176.870 -0.006 0.000 1.083 101 L CA 2.861 57.698 54.840 -0.005 0.000 0.790 101 L CB -1.037 41.017 42.059 -0.008 0.000 0.898 101 L HN 0.592 nan 8.230 nan 0.000 0.439 102 A N 0.160 122.976 122.820 -0.008 0.000 1.877 102 A HA -0.353 3.967 4.320 0.000 0.000 0.218 102 A C 1.840 179.421 177.584 -0.006 0.000 1.301 102 A CA 2.494 54.527 52.037 -0.007 0.000 0.699 102 A CB -1.463 17.531 19.000 -0.009 0.000 0.844 102 A HN 0.705 nan 8.150 nan 0.000 0.464 103 D N 0.137 120.533 120.400 -0.007 0.000 2.390 103 D HA -0.067 4.573 4.640 0.000 0.000 0.235 103 D C 0.706 177.004 176.300 -0.003 0.000 1.040 103 D CA 1.288 55.285 54.000 -0.005 0.000 0.923 103 D CB -0.995 39.801 40.800 -0.006 0.000 0.886 103 D HN 0.920 nan 8.370 nan 0.000 0.532 104 S N 0.075 115.773 115.700 -0.003 0.000 3.378 104 S HA -0.329 4.141 4.470 0.000 0.000 0.365 104 S C 0.901 175.501 174.600 0.000 0.000 0.951 104 S CA 0.925 59.124 58.200 -0.002 0.000 1.274 104 S CB -2.031 61.168 63.200 -0.002 0.000 0.915 104 S HN 0.589 nan 8.310 nan 0.000 0.513 105 D N 0.896 121.297 120.400 0.002 0.000 2.108 105 D HA -0.204 4.436 4.640 0.000 0.000 0.190 105 D C 1.819 178.123 176.300 0.006 0.000 0.995 105 D CA 2.822 56.825 54.000 0.004 0.000 0.834 105 D CB -0.433 40.371 40.800 0.007 0.000 0.967 105 D HN 1.210 nan 8.370 nan 0.000 0.446 106 V N 0.379 120.298 119.914 0.008 0.000 0.473 106 V HA -0.434 3.686 4.120 0.000 0.000 0.092 106 V C 2.329 178.430 176.094 0.012 0.000 2.433 106 V CA 2.493 64.798 62.300 0.009 0.000 3.661 106 V CB -2.194 29.632 31.823 0.005 0.000 0.941 106 V HN 0.547 nan 8.190 nan 0.000 0.987 107 A N 0.868 123.695 122.820 0.012 0.000 1.862 107 A HA -0.320 4.000 4.320 0.000 0.000 0.214 107 A C 2.457 180.054 177.584 0.021 0.000 1.228 107 A CA 5.004 57.050 52.037 0.014 0.000 0.665 107 A CB -1.360 17.648 19.000 0.014 0.000 0.845 107 A HN 2.095 nan 8.150 nan 0.000 0.459 108 S N 0.221 115.938 115.700 0.028 0.000 2.451 108 S HA -0.336 4.134 4.470 0.000 0.000 0.272 108 S C 1.812 176.438 174.600 0.044 0.000 1.136 108 S CA 2.184 60.411 58.200 0.045 0.000 1.209 108 S CB -1.406 61.825 63.200 0.051 0.000 1.130 108 S HN 0.506 nan 8.310 nan 0.000 0.440 109 L N 1.320 122.564 121.223 0.036 0.000 2.035 109 L HA -0.245 4.095 4.340 0.000 0.000 0.243 109 L C 3.039 179.924 176.870 0.025 0.000 1.100 109 L CA 2.533 57.391 54.840 0.031 0.000 0.835 109 L CB -1.691 40.380 42.059 0.020 0.000 0.927 109 L HN 0.702 nan 8.230 nan 0.000 0.442 110 T N -0.473 114.092 114.554 0.018 0.000 2.984 110 T HA -0.303 4.047 4.350 0.000 0.000 0.268 110 T C 1.937 176.645 174.700 0.012 0.000 1.163 110 T CA 2.002 64.109 62.100 0.013 0.000 1.103 110 T CB -0.377 68.497 68.868 0.010 0.000 0.798 110 T HN 0.502 nan 8.240 nan 0.000 0.586 111 R N 0.854 121.364 120.500 0.017 0.000 2.112 111 R HA 0.030 4.370 4.340 0.000 0.000 0.242 111 R C 2.059 178.360 176.300 0.002 0.000 1.137 111 R CA 2.086 58.193 56.100 0.011 0.000 0.944 111 R CB -2.069 28.242 30.300 0.018 0.000 0.857 111 R HN 1.044 nan 8.270 nan 0.000 0.435 112 V N -1.399 118.517 119.914 0.004 0.000 3.625 112 V HA 0.359 4.479 4.120 0.000 0.000 0.302 112 V C -2.074 174.023 176.094 0.005 0.000 1.112 112 V CA -1.110 61.191 62.300 0.001 0.000 1.173 112 V CB 0.795 32.624 31.823 0.010 0.000 1.096 112 V HN 0.565 nan 8.190 nan 0.000 0.486 113 P HA 0.464 nan 4.420 nan 0.000 0.304 113 P C 0.797 178.104 177.300 0.012 0.000 1.310 113 P CA 0.521 63.626 63.100 0.008 0.000 0.796 113 P CB 1.257 32.961 31.700 0.006 0.000 1.297 114 G N -0.812 107.995 108.800 0.011 0.000 2.262 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.269 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.269 114 G C 0.213 175.120 174.900 0.010 0.000 0.984 114 G CA 0.293 45.400 45.100 0.012 0.000 0.649 114 G HN 0.524 nan 8.290 nan 0.000 0.548 115 I N 1.483 122.059 120.570 0.010 0.000 2.362 115 I HA 0.526 4.696 4.170 0.000 0.000 0.289 115 I C 0.964 177.086 176.117 0.007 0.000 0.994 115 I CA 0.131 61.437 61.300 0.009 0.000 1.158 115 I CB 1.237 39.243 38.000 0.011 0.000 1.315 115 I HN 0.126 nan 8.210 nan 0.000 0.451 116 G N 3.970 112.774 108.800 0.005 0.000 2.667 116 G HA2 0.563 4.523 3.960 0.000 0.000 0.310 116 G HA3 0.563 4.523 3.960 0.000 0.000 0.310 116 G C 0.792 175.695 174.900 0.004 0.000 1.259 116 G CA 0.049 45.152 45.100 0.004 0.000 1.019 116 G HN 0.662 nan 8.290 nan 0.000 0.496 117 R N -0.237 120.265 120.500 0.003 0.000 2.256 117 R HA -0.150 4.190 4.340 0.000 0.000 0.216 117 R C 2.396 178.697 176.300 0.001 0.000 1.080 117 R CA 2.560 58.662 56.100 0.003 0.000 0.848 117 R CB -1.638 28.663 30.300 0.002 0.000 0.794 117 R HN 0.651 nan 8.270 nan 0.000 0.438 118 R N -0.028 120.472 120.500 0.000 0.000 2.224 118 R HA -0.178 4.162 4.340 0.000 0.000 0.255 118 R C 2.595 178.893 176.300 -0.002 0.000 1.130 118 R CA 2.944 59.043 56.100 -0.001 0.000 0.957 118 R CB -1.535 28.764 30.300 -0.001 0.000 0.907 118 R HN 0.698 nan 8.270 nan 0.000 0.446 119 G N -1.044 107.755 108.800 -0.002 0.000 2.545 119 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 119 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 119 G C 1.560 176.458 174.900 -0.003 0.000 1.218 119 G CA 1.606 46.704 45.100 -0.003 0.000 0.787 119 G HN 0.591 nan 8.290 nan 0.000 0.571 120 A N 0.816 123.636 122.820 0.000 0.000 1.896 120 A HA -0.213 4.107 4.320 0.000 0.000 0.220 120 A C 2.110 179.694 177.584 -0.001 0.000 1.206 120 A CA 2.489 54.527 52.037 0.002 0.000 0.647 120 A CB -0.806 18.197 19.000 0.005 0.000 0.828 120 A HN 0.490 nan 8.150 nan 0.000 0.455 121 E N -1.002 119.197 120.200 -0.001 0.000 2.045 121 E HA -0.260 4.090 4.350 0.000 0.000 0.212 121 E C 2.294 178.891 176.600 -0.006 0.000 1.039 121 E CA 1.777 58.175 56.400 -0.003 0.000 0.860 121 E CB -0.236 29.462 29.700 -0.003 0.000 0.776 121 E HN 0.501 nan 8.360 nan 0.000 0.467 122 R N 0.133 120.629 120.500 -0.007 0.000 2.159 122 R HA -0.252 4.088 4.340 0.000 0.000 0.252 122 R C 2.360 178.652 176.300 -0.013 0.000 1.144 122 R CA 1.928 58.021 56.100 -0.010 0.000 0.961 122 R CB -0.630 29.663 30.300 -0.012 0.000 0.877 122 R HN 0.293 nan 8.270 nan 0.000 0.444 123 I N 0.411 120.973 120.570 -0.013 0.000 2.069 123 I HA -0.284 3.886 4.170 0.000 0.000 0.237 123 I C 2.535 178.644 176.117 -0.014 0.000 1.053 123 I CA 1.641 62.932 61.300 -0.016 0.000 1.311 123 I CB -1.412 36.581 38.000 -0.012 0.000 1.030 123 I HN 0.040 nan 8.210 nan 0.000 0.398 124 V N 1.758 121.666 119.914 -0.009 0.000 2.252 124 V HA -0.314 3.806 4.120 0.000 0.000 0.249 124 V C 2.714 178.803 176.094 -0.010 0.000 1.056 124 V CA 2.289 64.584 62.300 -0.008 0.000 1.022 124 V CB -1.269 30.551 31.823 -0.005 0.000 0.641 124 V HN 0.521 nan 8.190 nan 0.000 0.445 125 L N -0.255 120.963 121.223 -0.009 0.000 2.129 125 L HA -0.143 4.197 4.340 0.000 0.000 0.212 125 L C 1.964 178.827 176.870 -0.011 0.000 1.087 125 L CA 2.018 56.853 54.840 -0.009 0.000 0.757 125 L CB -0.359 41.695 42.059 -0.008 0.000 0.896 125 L HN 0.293 nan 8.230 nan 0.000 0.434 126 E N -0.318 119.873 120.200 -0.015 0.000 2.405 126 E HA 0.198 4.548 4.350 0.000 0.000 0.214 126 E C 0.580 177.167 176.600 -0.021 0.000 1.101 126 E CA 0.096 56.485 56.400 -0.018 0.000 1.254 126 E CB 0.471 30.158 29.700 -0.022 0.000 1.240 126 E HN 0.619 nan 8.360 nan 0.000 0.439 127 L N -2.011 119.202 121.223 -0.018 0.000 2.304 127 L HA 0.152 4.492 4.340 0.000 0.000 0.247 127 L C 1.969 178.830 176.870 -0.015 0.000 1.110 127 L CA 0.677 55.505 54.840 -0.019 0.000 1.249 127 L CB -0.471 41.575 42.059 -0.022 0.000 2.495 127 L HN 0.072 nan 8.230 nan 0.000 0.543 128 A N 1.087 123.900 122.820 -0.012 0.000 1.944 128 A HA -0.394 3.926 4.320 0.000 0.000 0.222 128 A C 1.615 179.194 177.584 -0.009 0.000 1.237 128 A CA 2.887 54.919 52.037 -0.010 0.000 0.668 128 A CB -0.901 18.095 19.000 -0.008 0.000 0.830 128 A HN 0.631 nan 8.150 nan 0.000 0.471 129 D N -0.099 120.296 120.400 -0.009 0.000 2.120 129 D HA -0.152 4.488 4.640 0.000 0.000 0.216 129 D C 1.556 177.851 176.300 -0.008 0.000 0.999 129 D CA 2.013 56.009 54.000 -0.007 0.000 0.903 129 D CB -0.294 40.502 40.800 -0.007 0.000 1.104 129 D HN 0.693 nan 8.370 nan 0.000 0.466 130 K N -0.557 119.837 120.400 -0.009 0.000 3.065 130 K HA 0.387 4.707 4.320 0.000 0.000 0.355 130 K C -0.102 176.491 176.600 -0.012 0.000 1.026 130 K CA -0.456 55.825 56.287 -0.009 0.000 1.177 130 K CB -0.201 32.293 32.500 -0.011 0.000 1.076 130 K HN 0.203 nan 8.250 nan 0.000 0.456 131 V N -1.916 117.989 119.914 -0.015 0.000 3.349 131 V HA -0.071 4.049 4.120 0.000 0.000 0.482 131 V C 0.582 176.668 176.094 -0.013 0.000 0.682 131 V CA 0.238 62.527 62.300 -0.018 0.000 2.026 131 V CB -1.060 30.752 31.823 -0.019 0.000 2.475 131 V HN 1.230 nan 8.190 nan 0.000 0.501 132 G N 2.754 111.544 108.800 -0.016 0.000 2.714 132 G HA2 0.388 4.348 3.960 0.000 0.000 0.278 132 G HA3 0.388 4.348 3.960 0.000 0.000 0.278 132 G C -1.944 172.953 174.900 -0.006 0.000 1.288 132 G CA 0.247 45.341 45.100 -0.009 0.000 1.027 132 G HN 0.881 nan 8.290 nan 0.000 0.607 148 N N 0.338 119.039 118.700 0.001 0.000 2.171 148 N HA 0.004 4.744 4.740 0.000 0.000 0.184 148 N C 2.703 178.214 175.510 0.002 0.000 1.021 148 N CA 1.363 54.413 53.050 0.001 0.000 0.854 148 N CB 0.091 38.578 38.487 0.000 0.000 0.994 148 N HN 0.403 nan 8.380 nan 0.000 0.426 149 A N 0.722 123.544 122.820 0.002 0.000 1.909 149 A HA -0.249 4.072 4.320 0.000 0.000 0.221 149 A C 2.284 179.871 177.584 0.005 0.000 1.223 149 A CA 1.980 54.019 52.037 0.004 0.000 0.658 149 A CB -1.317 17.685 19.000 0.004 0.000 0.831 149 A HN 0.211 nan 8.150 nan 0.000 0.462 150 V N -0.239 119.678 119.914 0.004 0.000 2.277 150 V HA -0.359 3.761 4.120 0.000 0.000 0.253 150 V C 2.669 178.766 176.094 0.004 0.000 1.067 150 V CA 2.655 64.958 62.300 0.004 0.000 1.047 150 V CB -0.772 31.053 31.823 0.003 0.000 0.649 150 V HN 0.666 nan 8.190 nan 0.000 0.447 151 R N -0.408 120.093 120.500 0.002 0.000 2.152 151 R HA -0.101 4.239 4.340 0.000 0.000 0.232 151 R C 2.135 178.438 176.300 0.005 0.000 1.117 151 R CA 1.248 57.349 56.100 0.002 0.000 0.981 151 R CB -0.496 29.803 30.300 -0.001 0.000 0.870 151 R HN 0.620 nan 8.270 nan 0.000 0.451 152 G N -0.102 108.702 108.800 0.006 0.000 2.733 152 G HA2 -0.240 3.720 3.960 0.000 0.000 0.213 152 G HA3 -0.240 3.720 3.960 0.000 0.000 0.213 152 G C 1.240 176.147 174.900 0.012 0.000 1.351 152 G CA 0.890 45.995 45.100 0.008 0.000 0.853 152 G HN 0.395 nan 8.290 nan 0.000 0.590 153 S N 0.435 116.142 115.700 0.012 0.000 2.425 153 S HA -0.296 4.174 4.470 0.000 0.000 0.256 153 S C 2.268 176.879 174.600 0.018 0.000 1.101 153 S CA 1.959 60.168 58.200 0.015 0.000 1.188 153 S CB -1.175 62.033 63.200 0.013 0.000 1.085 153 S HN 0.207 nan 8.310 nan 0.000 0.439 154 V N 1.831 121.756 119.914 0.017 0.000 2.227 154 V HA -0.264 3.856 4.120 0.000 0.000 0.249 154 V C 2.426 178.537 176.094 0.029 0.000 1.046 154 V CA 2.206 64.518 62.300 0.021 0.000 1.015 154 V CB -1.144 30.687 31.823 0.014 0.000 0.648 154 V HN 0.439 nan 8.190 nan 0.000 0.460 155 V N -0.212 119.715 119.914 0.022 0.000 2.233 155 V HA -0.396 3.724 4.120 0.000 0.000 0.256 155 V C 2.677 178.795 176.094 0.040 0.000 1.069 155 V CA 2.664 64.981 62.300 0.028 0.000 1.054 155 V CB -0.741 31.092 31.823 0.018 0.000 0.664 155 V HN 0.736 nan 8.190 nan 0.000 0.453 156 E N 0.029 120.247 120.200 0.031 0.000 2.068 156 E HA -0.289 4.061 4.350 0.000 0.000 0.207 156 E C 2.192 178.816 176.600 0.041 0.000 1.032 156 E CA 2.256 58.675 56.400 0.031 0.000 0.839 156 E CB -0.948 28.765 29.700 0.023 0.000 0.758 156 E HN 0.577 nan 8.360 nan 0.000 0.457 157 A N 1.359 124.203 122.820 0.041 0.000 1.873 157 A HA -0.268 4.052 4.320 0.000 0.000 0.219 157 A C 2.281 179.912 177.584 0.077 0.000 1.269 157 A CA 2.471 54.536 52.037 0.048 0.000 0.671 157 A CB -1.162 17.866 19.000 0.047 0.000 0.842 157 A HN 0.367 nan 8.150 nan 0.000 0.460 158 L N -0.364 120.931 121.223 0.119 0.000 2.034 158 L HA -0.233 4.107 4.340 0.000 0.000 0.217 158 L C 2.752 179.738 176.870 0.192 0.000 1.077 158 L CA 2.153 57.137 54.840 0.240 0.000 0.769 158 L CB -1.722 40.462 42.059 0.208 0.000 0.890 158 L HN 0.320 nan 8.230 nan 0.000 0.435 159 V N -0.192 119.792 119.914 0.117 0.000 2.287 159 V HA -0.217 3.903 4.120 0.000 0.000 0.248 159 V C 2.672 178.791 176.094 0.042 0.000 1.053 159 V CA 1.738 64.086 62.300 0.080 0.000 1.027 159 V CB -1.623 30.231 31.823 0.052 0.000 0.646 159 V HN 0.544 nan 8.190 nan 0.000 0.447 160 G N 0.996 109.816 108.800 0.032 0.000 2.586 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 160 G C 1.380 176.268 174.900 -0.020 0.000 1.216 160 G CA 1.185 46.289 45.100 0.008 0.000 0.786 160 G HN 0.486 nan 8.290 nan 0.000 0.583 161 L N 0.980 122.185 121.223 -0.030 0.000 2.651 161 L HA 0.091 4.431 4.340 0.000 0.000 0.236 161 L C 2.143 178.896 176.870 -0.194 0.000 1.173 161 L CA 0.965 55.739 54.840 -0.109 0.000 0.843 161 L CB -1.071 40.913 42.059 -0.126 0.000 0.964 161 L HN 0.573 nan 8.230 nan 0.000 0.454 162 G N -1.187 107.543 108.800 -0.117 0.000 2.176 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 162 G C 0.100 174.938 174.900 -0.103 0.000 0.986 162 G CA -0.506 44.521 45.100 -0.122 0.000 0.643 162 G HN 0.145 nan 8.290 nan 0.000 0.522 163 F N 1.470 121.419 119.950 -0.002 0.000 2.435 163 F HA 0.659 5.186 4.527 0.000 0.000 0.316 163 F C 1.067 176.866 175.800 -0.002 0.000 1.220 163 F CA -0.114 57.885 58.000 -0.002 0.000 1.241 163 F CB 0.877 39.876 39.000 -0.002 0.000 1.234 163 F HN 0.323 nan 8.300 nan 0.000 0.569 164 A N 1.169 124.150 122.820 0.267 0.000 2.310 164 A HA 0.722 5.042 4.320 0.000 0.000 0.299 164 A C -0.059 177.579 177.584 0.090 0.000 1.147 164 A CA -0.160 51.953 52.037 0.127 0.000 0.818 164 A CB 0.206 19.261 19.000 0.092 0.000 1.096 164 A HN 0.948 nan 8.150 nan 0.000 0.495 165 A N 1.609 124.464 122.820 0.058 0.000 2.256 165 A HA 0.493 4.813 4.320 0.000 0.000 0.276 165 A C 0.830 178.423 177.584 0.015 0.000 1.259 165 A CA 0.244 52.301 52.037 0.033 0.000 0.813 165 A CB -0.291 18.724 19.000 0.026 0.000 1.200 165 A HN 1.386 nan 8.150 nan 0.000 0.506 166 K N -1.622 118.780 120.400 0.003 0.000 3.003 166 K HA -0.299 4.021 4.320 0.000 0.000 0.257 166 K C 0.236 176.828 176.600 -0.013 0.000 0.958 166 K CA 1.335 57.619 56.287 -0.005 0.000 0.707 166 K CB -1.337 31.164 32.500 0.001 0.000 1.279 166 K HN 0.869 nan 8.250 nan 0.000 0.479 167 Q N -2.247 117.537 119.800 -0.027 0.000 1.423 167 Q HA 0.180 4.521 4.340 0.000 0.000 0.149 167 Q C 1.246 177.178 176.000 -0.113 0.000 0.622 167 Q CA 0.809 56.577 55.803 -0.058 0.000 0.651 167 Q CB -0.417 28.306 28.738 -0.025 0.000 1.132 167 Q HN 0.190 nan 8.270 nan 0.000 0.346 168 A N 1.891 124.672 122.820 -0.065 0.000 1.826 168 A HA -0.085 4.235 4.320 0.000 0.000 0.214 168 A C 1.776 179.315 177.584 -0.075 0.000 1.212 168 A CA 1.631 53.622 52.037 -0.076 0.000 0.605 168 A CB -0.817 18.191 19.000 0.012 0.000 0.861 168 A HN 0.566 nan 8.150 nan 0.000 0.447 169 E N 0.803 120.980 120.200 -0.038 0.000 2.108 169 E HA -0.255 4.095 4.350 0.000 0.000 0.203 169 E C 0.387 176.960 176.600 -0.045 0.000 1.022 169 E CA 1.400 57.780 56.400 -0.032 0.000 0.823 169 E CB -0.619 29.070 29.700 -0.019 0.000 0.744 169 E HN 0.704 nan 8.360 nan 0.000 0.456 170 E N 0.560 120.728 120.200 -0.053 0.000 1.858 170 E HA 0.220 4.570 4.350 0.000 0.000 0.278 170 E C -0.074 176.476 176.600 -0.083 0.000 1.172 170 E CA 0.250 56.616 56.400 -0.057 0.000 1.127 170 E CB 0.348 30.017 29.700 -0.052 0.000 1.084 170 E HN 0.441 nan 8.360 nan 0.000 0.455 171 A N 1.125 123.899 122.820 -0.077 0.000 3.521 171 A HA -0.125 4.195 4.320 0.000 0.000 0.195 171 A C 1.759 179.303 177.584 -0.068 0.000 1.335 171 A CA 0.208 52.188 52.037 -0.094 0.000 1.205 171 A CB -0.517 18.388 19.000 -0.159 0.000 0.861 171 A HN 0.411 nan 8.150 nan 0.000 0.397 172 T N 1.100 115.618 114.554 -0.060 0.000 2.545 172 T HA -0.135 4.215 4.350 0.000 0.000 0.261 172 T C 1.448 176.130 174.700 -0.029 0.000 1.097 172 T CA 1.646 63.724 62.100 -0.037 0.000 1.189 172 T CB -0.616 68.236 68.868 -0.027 0.000 0.863 172 T HN 0.464 nan 8.240 nan 0.000 0.405 173 D N 0.944 121.328 120.400 -0.027 0.000 2.177 173 D HA -0.219 4.421 4.640 0.000 0.000 0.189 173 D C 2.193 178.480 176.300 -0.022 0.000 1.002 173 D CA 1.775 55.762 54.000 -0.021 0.000 0.845 173 D CB -0.751 40.037 40.800 -0.021 0.000 0.960 173 D HN 0.499 nan 8.370 nan 0.000 0.447 174 Q N 0.392 120.175 119.800 -0.028 0.000 2.274 174 Q HA -0.249 4.091 4.340 0.000 0.000 0.217 174 Q C 2.022 178.008 176.000 -0.022 0.000 1.008 174 Q CA 2.256 58.043 55.803 -0.027 0.000 0.925 174 Q CB -0.014 28.703 28.738 -0.035 0.000 0.957 174 Q HN 0.202 nan 8.270 nan 0.000 0.416 175 V N 0.221 120.121 119.914 -0.023 0.000 2.232 175 V HA -0.247 3.873 4.120 0.000 0.000 0.239 175 V C 2.202 178.288 176.094 -0.013 0.000 1.040 175 V CA 1.518 63.807 62.300 -0.017 0.000 0.996 175 V CB -1.075 30.738 31.823 -0.017 0.000 0.638 175 V HN 0.562 nan 8.190 nan 0.000 0.453 176 L N 1.166 122.382 121.223 -0.011 0.000 2.085 176 L HA -0.238 4.102 4.340 0.000 0.000 0.218 176 L C 1.062 177.926 176.870 -0.008 0.000 1.080 176 L CA 2.078 56.912 54.840 -0.008 0.000 0.776 176 L CB -1.140 40.914 42.059 -0.008 0.000 0.891 176 L HN 0.405 nan 8.230 nan 0.000 0.437 177 D N 0.392 120.786 120.400 -0.010 0.000 2.885 177 D HA 0.366 5.006 4.640 0.000 0.000 0.234 177 D C 1.195 177.489 176.300 -0.010 0.000 1.129 177 D CA 0.922 54.916 54.000 -0.010 0.000 0.991 177 D CB -0.189 40.604 40.800 -0.011 0.000 1.137 177 D HN 0.585 nan 8.370 nan 0.000 0.459 178 G N -0.029 108.766 108.800 -0.008 0.000 4.378 178 G HA2 -0.112 3.848 3.960 0.000 0.000 0.191 178 G HA3 -0.112 3.848 3.960 0.000 0.000 0.191 178 G C 0.500 175.396 174.900 -0.006 0.000 0.748 178 G CA -0.503 44.592 45.100 -0.008 0.000 0.826 178 G HN 0.267 nan 8.290 nan 0.000 0.464 188 T N 0.991 115.549 114.554 0.005 0.000 3.083 188 T HA -0.294 4.056 4.350 0.000 0.000 0.250 188 T C 1.607 176.312 174.700 0.009 0.000 1.037 188 T CA 3.519 65.624 62.100 0.007 0.000 1.182 188 T CB -0.247 68.626 68.868 0.008 0.000 0.782 188 T HN 1.286 nan 8.240 nan 0.000 0.533 189 S N -0.288 115.417 115.700 0.008 0.000 2.599 189 S HA 0.083 4.553 4.470 0.000 0.000 0.236 189 S C 2.191 176.796 174.600 0.009 0.000 1.077 189 S CA 0.631 58.836 58.200 0.009 0.000 0.906 189 S CB -0.131 63.074 63.200 0.009 0.000 0.804 189 S HN 0.700 nan 8.310 nan 0.000 0.497 190 S N 3.160 118.863 115.700 0.006 0.000 2.441 190 S HA -0.096 4.374 4.470 0.000 0.000 0.242 190 S C 1.732 176.335 174.600 0.005 0.000 1.018 190 S CA 0.876 59.079 58.200 0.005 0.000 0.988 190 S CB -0.767 62.435 63.200 0.003 0.000 0.778 190 S HN 0.621 nan 8.310 nan 0.000 0.498 191 A N 3.118 125.941 122.820 0.005 0.000 2.243 191 A HA 0.229 4.549 4.320 0.000 0.000 0.195 191 A C 1.953 179.541 177.584 0.008 0.000 1.405 191 A CA 0.983 53.022 52.037 0.004 0.000 0.651 191 A CB -1.432 17.571 19.000 0.004 0.000 1.010 191 A HN 0.504 nan 8.150 nan 0.000 0.506 192 L N 0.315 121.545 121.223 0.013 0.000 2.403 192 L HA -0.367 3.973 4.340 0.000 0.000 0.237 192 L C 2.472 179.357 176.870 0.025 0.000 1.138 192 L CA 3.025 57.879 54.840 0.023 0.000 0.841 192 L CB -1.283 40.792 42.059 0.027 0.000 0.979 192 L HN 0.639 nan 8.230 nan 0.000 0.435 193 R N -1.067 119.445 120.500 0.021 0.000 2.261 193 R HA -0.139 4.201 4.340 0.000 0.000 0.236 193 R C 1.864 178.174 176.300 0.016 0.000 1.141 193 R CA 1.103 57.215 56.100 0.020 0.000 1.001 193 R CB -0.639 29.669 30.300 0.014 0.000 0.866 193 R HN 0.637 nan 8.270 nan 0.000 0.468 194 A N 1.683 124.509 122.820 0.010 0.000 1.864 194 A HA 0.186 4.506 4.320 0.000 0.000 0.213 194 A C 2.451 180.033 177.584 -0.003 0.000 1.266 194 A CA 0.777 52.815 52.037 0.002 0.000 0.612 194 A CB -0.888 18.111 19.000 -0.002 0.000 0.940 194 A HN 0.266 nan 8.150 nan 0.000 0.463 195 A N 0.350 123.165 122.820 -0.009 0.000 1.882 195 A HA -0.256 4.064 4.320 0.000 0.000 0.220 195 A C 2.169 179.735 177.584 -0.030 0.000 1.253 195 A CA 2.204 54.223 52.037 -0.031 0.000 0.664 195 A CB -1.286 17.695 19.000 -0.032 0.000 0.838 195 A HN 0.591 nan 8.150 nan 0.000 0.460 196 L N -0.487 120.750 121.223 0.023 0.000 2.042 196 L HA -0.203 4.137 4.340 0.000 0.000 0.210 196 L C 2.790 179.686 176.870 0.043 0.000 1.076 196 L CA 1.692 56.578 54.840 0.076 0.000 0.749 196 L CB -0.878 41.261 42.059 0.135 0.000 0.893 196 L HN 0.523 nan 8.230 nan 0.000 0.432 197 S N 0.138 115.854 115.700 0.026 0.000 2.402 197 S HA -0.220 4.250 4.470 0.000 0.000 0.233 197 S C 1.867 176.469 174.600 0.002 0.000 1.030 197 S CA 1.485 59.694 58.200 0.016 0.000 1.003 197 S CB -0.208 62.998 63.200 0.009 0.000 0.813 197 S HN 0.402 nan 8.310 nan 0.000 0.477 198 L N 0.415 121.629 121.223 -0.015 0.000 1.995 198 L HA 0.092 4.432 4.340 0.000 0.000 0.206 198 L C 1.979 178.824 176.870 -0.041 0.000 1.098 198 L CA 1.345 56.165 54.840 -0.032 0.000 0.762 198 L CB -0.546 41.482 42.059 -0.052 0.000 0.900 198 L HN 0.298 nan 8.230 nan 0.000 0.441 199 L N 0.942 122.112 121.223 -0.089 0.000 2.502 199 L HA -0.247 4.093 4.340 0.000 0.000 0.224 199 L C 2.143 179.017 176.870 0.006 0.000 1.131 199 L CA 1.417 56.186 54.840 -0.118 0.000 0.789 199 L CB -1.338 40.532 42.059 -0.316 0.000 0.907 199 L HN 0.492 nan 8.230 nan 0.000 0.445 200 G N -1.219 107.598 108.800 0.028 0.000 2.848 200 G HA2 -0.134 3.826 3.960 0.000 0.000 0.208 200 G HA3 -0.134 3.826 3.960 0.000 0.000 0.208 200 G C 1.306 176.221 174.900 0.026 0.000 1.152 200 G CA 0.444 45.572 45.100 0.047 0.000 0.789 200 G HN 0.424 nan 8.290 nan 0.000 0.531 201 K N -0.240 120.164 120.400 0.007 0.000 2.227 201 K HA -0.313 4.007 4.320 0.000 0.000 0.199 201 K C 0.217 176.822 176.600 0.008 0.000 0.720 201 K CA 2.327 58.615 56.287 0.001 0.000 1.122 201 K CB -1.296 31.203 32.500 -0.001 0.000 0.940 201 K HN 0.274 nan 8.250 nan 0.000 0.659 202 T N 2.822 117.384 114.554 0.013 0.000 2.811 202 T HA 0.267 4.617 4.350 0.000 0.000 0.309 202 T C -0.400 174.310 174.700 0.017 0.000 1.005 202 T CA -0.629 61.478 62.100 0.013 0.000 0.955 202 T CB 1.038 69.914 68.868 0.012 0.000 0.970 202 T HN 0.388 nan 8.240 nan 0.000 0.496 203 R N 0.000 120.508 120.500 0.014 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.109 56.100 0.015 0.000 0.921 203 R CB 0.000 30.307 30.300 0.012 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535