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 3nok_1_B DATA FIRST_RESID 25 DATA SEQUENCE EPVRRVAHII REYPHATNAF TQGLVFHQGH FFESTGHQGT LRQLSLESAQ DATA SEQUENCE PVWMERLGNI FAEGLASDGE RLYQLTWTEG LLFTWSGMPP QRERTTRYSG DATA SEQUENCE EGWGLcYWNG KLVRSDGGTM LTFHEPDGFA LVGAVQVKLR GQPVELINEL DATA SEQUENCE EcANGVIYAN IWHSSDVLEI DPATGTVVGV IDASALTRAV AGQVTNPEAV DATA SEQUENCE LNGIAVEPGS GRIFMTGKLW PRLFEVRLDV VD 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.592 176.600 -0.013 0.000 1.382 25 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 25 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 26 P HA 0.330 nan 4.420 nan 0.000 0.276 26 P C -0.397 176.896 177.300 -0.011 0.000 1.244 26 P CA -0.590 62.500 63.100 -0.017 0.000 0.801 26 P CB 0.757 32.446 31.700 -0.019 0.000 1.006 27 V N 2.983 122.890 119.914 -0.011 0.000 2.585 27 V HA 0.070 4.189 4.120 -0.002 0.000 0.296 27 V C 1.164 177.258 176.094 -0.000 0.000 1.035 27 V CA -0.117 62.181 62.300 -0.003 0.000 1.084 27 V CB -0.368 31.455 31.823 -0.000 0.000 0.953 27 V HN 0.472 nan 8.190 nan 0.000 0.483 28 R N 5.355 125.857 120.500 0.003 0.000 2.349 28 R HA 0.661 5.000 4.340 -0.002 0.000 0.299 28 R C -0.320 175.984 176.300 0.006 0.000 1.027 28 R CA -0.427 55.675 56.100 0.003 0.000 0.958 28 R CB 1.243 31.544 30.300 0.002 0.000 1.047 28 R HN 0.686 nan 8.270 nan 0.000 0.468 29 R N 0.578 121.079 120.500 0.002 0.000 2.808 29 R HA 0.576 4.915 4.340 -0.002 0.000 0.272 29 R C -0.960 175.317 176.300 -0.039 0.000 0.995 29 R CA -1.074 55.023 56.100 -0.004 0.000 0.917 29 R CB 2.272 32.580 30.300 0.013 0.000 1.217 29 R HN 0.223 nan 8.270 nan 0.000 0.471 30 V N 1.290 121.152 119.914 -0.087 0.000 2.448 30 V HA 0.501 4.620 4.120 -0.002 0.000 0.295 30 V C -0.189 175.700 176.094 -0.342 0.000 1.025 30 V CA -0.913 61.258 62.300 -0.215 0.000 0.859 30 V CB 1.654 33.327 31.823 -0.250 0.000 0.988 30 V HN 0.922 nan 8.190 nan 0.000 0.431 31 A N 4.765 127.406 122.820 -0.299 0.000 2.354 31 A HA 0.595 4.914 4.320 -0.002 0.000 0.281 31 A C -0.168 177.172 177.584 -0.408 0.000 1.174 31 A CA -0.263 51.615 52.037 -0.265 0.000 0.828 31 A CB -0.084 18.838 19.000 -0.131 0.000 1.099 31 A HN 0.880 nan 8.150 nan 0.000 0.516 32 H N 2.258 121.293 119.070 -0.058 0.000 2.469 32 H HA 0.334 4.889 4.556 -0.001 0.000 0.342 32 H C -0.420 174.856 175.328 -0.086 0.000 1.115 32 H CA -0.529 55.473 56.048 -0.076 0.000 1.204 32 H CB 1.448 31.177 29.762 -0.056 0.000 1.492 32 H HN 0.559 nan 8.280 nan 0.000 0.499 33 I N 4.569 125.142 120.570 0.005 0.000 2.436 33 I HA -0.053 4.117 4.170 -0.002 0.000 0.289 33 I C 1.911 178.034 176.117 0.011 0.000 1.083 33 I CA 0.222 61.494 61.300 -0.046 0.000 1.372 33 I CB 0.475 38.373 38.000 -0.169 0.000 1.408 33 I HN 0.598 nan 8.210 nan 0.000 0.516 34 I N 2.946 123.529 120.570 0.022 0.000 3.265 34 I HA 0.329 4.498 4.170 -0.002 0.000 0.282 34 I C 0.826 176.948 176.117 0.010 0.000 1.207 34 I CA 0.180 61.487 61.300 0.012 0.000 1.449 34 I CB 0.221 38.222 38.000 0.002 0.000 1.121 34 I HN 0.502 nan 8.210 nan 0.000 0.442 35 R N 0.738 121.255 120.500 0.028 0.000 2.692 35 R HA 0.502 4.841 4.340 -0.002 0.000 0.269 35 R C -1.434 174.826 176.300 -0.066 0.000 1.030 35 R CA -0.559 55.495 56.100 -0.078 0.000 0.882 35 R CB 2.488 32.696 30.300 -0.154 0.000 1.250 35 R HN 0.163 nan 8.270 nan 0.000 0.465 36 E N 1.190 121.230 120.200 -0.266 0.000 2.266 36 E HA 0.398 4.747 4.350 -0.002 0.000 0.268 36 E C -1.457 174.822 176.600 -0.536 0.000 0.879 36 E CA -0.708 55.556 56.400 -0.226 0.000 0.762 36 E CB 2.241 31.912 29.700 -0.049 0.000 1.199 36 E HN 0.323 nan 8.360 nan 0.000 0.422 37 Y N 0.725 120.970 120.300 -0.091 0.000 2.536 37 Y HA 0.391 4.940 4.550 -0.002 0.000 0.347 37 Y C -2.218 173.627 175.900 -0.091 0.000 1.000 37 Y CA -2.616 55.450 58.100 -0.057 0.000 1.051 37 Y CB 1.339 39.779 38.460 -0.033 0.000 1.259 37 Y HN 0.390 nan 8.280 nan 0.000 0.468 38 P HA 0.124 nan 4.420 nan 0.000 0.272 38 P C -1.100 176.266 177.300 0.110 0.000 1.240 38 P CA 0.321 63.454 63.100 0.056 0.000 0.791 38 P CB 1.370 33.092 31.700 0.036 0.000 0.978 39 H N -0.886 118.169 119.070 -0.026 0.000 3.046 39 H HA 0.604 5.158 4.556 -0.002 0.000 0.361 39 H C -1.411 173.919 175.328 0.004 0.000 1.235 39 H CA -0.763 55.274 56.048 -0.018 0.000 1.146 39 H CB 1.333 31.086 29.762 -0.015 0.000 1.859 39 H HN 0.487 nan 8.280 nan 0.000 0.548 40 A N 1.642 124.132 122.820 -0.549 0.000 2.409 40 A HA 0.292 4.611 4.320 -0.002 0.000 0.262 40 A C 1.156 178.637 177.584 -0.172 0.000 1.113 40 A CA 0.195 52.058 52.037 -0.291 0.000 0.790 40 A CB -0.135 18.706 19.000 -0.266 0.000 1.046 40 A HN 0.906 nan 8.150 nan 0.000 0.496 41 T N -0.663 113.878 114.554 -0.021 0.000 3.148 41 T HA -0.052 4.297 4.350 -0.002 0.000 0.253 41 T C 0.651 175.398 174.700 0.079 0.000 1.134 41 T CA 0.816 62.962 62.100 0.076 0.000 1.051 41 T CB -0.415 68.496 68.868 0.072 0.000 0.959 41 T HN 0.736 nan 8.240 nan 0.000 0.525 42 N N 1.250 119.963 118.700 0.021 0.000 2.238 42 N HA 0.355 5.094 4.740 -0.002 0.000 0.222 42 N C -0.218 175.315 175.510 0.037 0.000 1.133 42 N CA -0.550 52.524 53.050 0.039 0.000 0.854 42 N CB 0.198 38.681 38.487 -0.007 0.000 1.041 42 N HN 0.436 nan 8.380 nan 0.000 0.510 43 A N 0.468 123.298 122.820 0.017 0.000 2.256 43 A HA 0.436 4.755 4.320 -0.002 0.000 0.317 43 A C -1.043 176.652 177.584 0.184 0.000 1.318 43 A CA -0.724 51.329 52.037 0.027 0.000 0.894 43 A CB -0.355 18.550 19.000 -0.160 0.000 1.165 43 A HN 0.360 nan 8.150 nan 0.000 0.525 44 F N 3.739 123.701 119.950 0.019 0.000 2.679 44 F HA 0.115 4.643 4.527 0.002 0.000 0.351 44 F C 0.741 176.551 175.800 0.017 0.000 1.279 44 F CA 0.212 58.234 58.000 0.038 0.000 1.227 44 F CB -0.000 39.017 39.000 0.030 0.000 1.623 44 F HN 0.548 nan 8.300 nan 0.000 0.666 45 T N 4.011 118.543 114.554 -0.037 0.000 2.831 45 T HA -0.036 4.314 4.350 -0.002 0.000 0.291 45 T C 0.867 175.496 174.700 -0.118 0.000 0.981 45 T CA 0.017 62.092 62.100 -0.042 0.000 1.174 45 T CB 0.667 69.494 68.868 -0.067 0.000 0.929 45 T HN 0.548 nan 8.240 nan 0.000 0.532 46 Q N 1.157 120.938 119.800 -0.031 0.000 2.157 46 Q HA 0.257 4.596 4.340 -0.002 0.000 0.235 46 Q C 0.710 176.722 176.000 0.021 0.000 0.803 46 Q CA -0.035 55.748 55.803 -0.033 0.000 0.967 46 Q CB 1.774 30.528 28.738 0.027 0.000 1.150 46 Q HN 0.821 nan 8.270 nan 0.000 0.482 47 G N 1.087 109.915 108.800 0.047 0.000 2.766 47 G HA2 0.561 4.520 3.960 -0.002 0.000 0.297 47 G HA3 0.561 4.520 3.960 -0.002 0.000 0.297 47 G C -2.189 172.770 174.900 0.098 0.000 1.431 47 G CA -0.340 44.810 45.100 0.083 0.000 1.042 47 G HN -0.027 nan 8.290 nan 0.000 0.542 48 L N 1.869 123.167 121.223 0.125 0.000 2.543 48 L HA 0.861 5.200 4.340 -0.002 0.000 0.265 48 L C -1.347 175.656 176.870 0.222 0.000 0.945 48 L CA -0.696 54.245 54.840 0.168 0.000 0.869 48 L CB 2.004 44.142 42.059 0.132 0.000 1.294 48 L HN 0.765 nan 8.230 nan 0.000 0.405 49 V N 4.474 124.555 119.914 0.277 0.000 3.147 49 V HA 0.511 4.630 4.120 -0.002 0.000 0.299 49 V C -1.541 174.722 176.094 0.282 0.000 1.302 49 V CA -0.616 61.850 62.300 0.276 0.000 1.015 49 V CB 2.374 34.325 31.823 0.212 0.000 1.086 49 V HN 0.595 nan 8.190 nan 0.000 0.437 50 F N 4.672 124.622 119.950 0.001 0.000 2.404 50 F HA 0.750 5.276 4.527 -0.001 0.000 0.345 50 F C -0.295 175.527 175.800 0.038 0.000 1.110 50 F CA 0.280 58.153 58.000 -0.212 0.000 1.130 50 F CB 0.772 39.473 39.000 -0.498 0.000 1.129 50 F HN 0.755 nan 8.300 nan 0.000 0.500 51 H N 4.437 123.370 119.070 -0.228 0.000 3.026 51 H HA 0.242 4.797 4.556 -0.001 0.000 0.352 51 H C -0.812 174.413 175.328 -0.173 0.000 1.090 51 H CA -0.613 55.362 56.048 -0.122 0.000 1.268 51 H CB 0.912 30.573 29.762 -0.168 0.000 1.816 51 H HN 0.600 nan 8.280 nan 0.000 0.518 52 Q N 3.612 123.062 119.800 -0.584 0.000 2.457 52 Q HA -0.205 4.134 4.340 -0.002 0.000 0.283 52 Q C 0.995 176.796 176.000 -0.333 0.000 1.234 52 Q CA 1.538 57.099 55.803 -0.403 0.000 0.877 52 Q CB -1.956 26.569 28.738 -0.356 0.000 1.250 52 Q HN 1.406 nan 8.270 nan 0.000 0.481 53 G N -0.557 107.954 108.800 -0.483 0.000 2.148 53 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 53 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 53 G C -0.035 174.000 174.900 -1.442 0.000 0.981 53 G CA 0.637 45.310 45.100 -0.711 0.000 0.670 53 G HN 0.627 nan 8.290 nan 0.000 0.528 54 H N -1.645 116.691 119.070 -1.223 0.000 2.985 54 H HA 0.512 5.067 4.556 -0.001 0.000 0.360 54 H C -0.688 174.017 175.328 -1.038 0.000 1.221 54 H CA -1.038 54.433 56.048 -0.962 0.000 1.121 54 H CB 0.984 30.451 29.762 -0.491 0.000 1.854 54 H HN 0.023 nan 8.280 nan 0.000 0.551 55 F N 0.994 120.708 119.950 -0.393 0.000 2.427 55 F HA 0.236 4.762 4.527 -0.002 0.000 0.352 55 F C 0.111 175.736 175.800 -0.292 0.000 1.100 55 F CA -0.007 57.882 58.000 -0.184 0.000 1.191 55 F CB 0.384 39.307 39.000 -0.129 0.000 1.128 55 F HN 0.216 nan 8.300 nan 0.000 0.533 56 F N 1.576 121.582 119.950 0.094 0.000 2.492 56 F HA 0.419 4.945 4.527 -0.002 0.000 0.327 56 F C -0.081 175.759 175.800 0.066 0.000 1.079 56 F CA -0.812 57.212 58.000 0.041 0.000 0.967 56 F CB 1.776 40.743 39.000 -0.055 0.000 1.169 56 F HN 0.387 nan 8.300 nan 0.000 0.472 57 E N 1.294 121.595 120.200 0.170 0.000 2.256 57 E HA 0.410 4.759 4.350 -0.002 0.000 0.268 57 E C -1.521 175.133 176.600 0.091 0.000 0.877 57 E CA -0.597 55.876 56.400 0.121 0.000 0.757 57 E CB 1.852 31.605 29.700 0.089 0.000 1.183 57 E HN 0.502 nan 8.360 nan 0.000 0.418 58 S N 2.726 118.478 115.700 0.087 0.000 2.462 58 S HA 0.497 4.966 4.470 -0.002 0.000 0.294 58 S C -0.558 174.085 174.600 0.073 0.000 1.144 58 S CA -0.303 57.945 58.200 0.081 0.000 1.088 58 S CB 0.974 64.240 63.200 0.109 0.000 1.009 58 S HN 0.558 nan 8.310 nan 0.000 0.484 59 T N 1.685 116.275 114.554 0.059 0.000 2.908 59 T HA 0.816 5.165 4.350 -0.002 0.000 0.290 59 T C 0.301 175.006 174.700 0.008 0.000 1.034 59 T CA -0.664 61.471 62.100 0.059 0.000 1.010 59 T CB 1.377 70.273 68.868 0.046 0.000 1.068 59 T HN 0.721 nan 8.240 nan 0.000 0.481 60 G N -0.449 108.337 108.800 -0.022 0.000 2.552 60 G HA2 0.511 4.470 3.960 -0.002 0.000 0.324 60 G HA3 0.511 4.470 3.960 -0.002 0.000 0.324 60 G C -0.338 174.187 174.900 -0.626 0.000 1.217 60 G CA -0.810 43.933 45.100 -0.596 0.000 0.989 60 G HN 1.312 nan 8.290 nan 0.000 0.490 61 H N -0.795 117.596 119.070 -1.131 0.000 2.591 61 H HA -0.163 4.391 4.556 -0.004 0.000 0.325 61 H C 0.586 175.686 175.328 -0.380 0.000 1.096 61 H CA 0.961 56.603 56.048 -0.678 0.000 1.108 61 H CB -1.124 28.081 29.762 -0.928 0.000 1.590 61 H HN 0.562 nan 8.280 nan 0.000 0.399 62 Q N 0.441 120.004 119.800 -0.394 0.000 2.169 62 Q HA 0.514 4.853 4.340 -0.002 0.000 0.234 62 Q C 0.901 176.779 176.000 -0.204 0.000 0.980 62 Q CA -0.630 55.001 55.803 -0.287 0.000 0.941 62 Q CB 1.086 29.701 28.738 -0.204 0.000 1.199 62 Q HN 0.543 nan 8.270 nan 0.000 0.496 63 G N 0.926 109.646 108.800 -0.132 0.000 2.343 63 G HA2 0.358 4.317 3.960 -0.002 0.000 0.254 63 G HA3 0.358 4.317 3.960 -0.002 0.000 0.254 63 G C -0.238 174.656 174.900 -0.009 0.000 1.277 63 G CA 0.201 45.281 45.100 -0.033 0.000 0.909 63 G HN 0.606 nan 8.290 nan 0.000 0.502 64 T N -0.358 114.200 114.554 0.005 0.000 2.868 64 T HA 0.595 4.944 4.350 -0.002 0.000 0.306 64 T C -1.079 173.625 174.700 0.006 0.000 1.224 64 T CA -0.913 61.176 62.100 -0.018 0.000 1.012 64 T CB 1.887 70.699 68.868 -0.094 0.000 1.221 64 T HN 0.523 nan 8.240 nan 0.000 0.499 65 L N 2.066 123.251 121.223 -0.064 0.000 2.322 65 L HA 0.813 5.152 4.340 -0.002 0.000 0.281 65 L C -0.163 176.630 176.870 -0.128 0.000 1.014 65 L CA -0.485 54.288 54.840 -0.112 0.000 0.815 65 L CB 1.208 43.032 42.059 -0.392 0.000 1.247 65 L HN 0.988 nan 8.230 nan 0.000 0.421 66 R N 3.233 123.742 120.500 0.016 0.000 2.771 66 R HA 0.584 4.923 4.340 -0.002 0.000 0.274 66 R C -1.355 174.949 176.300 0.007 0.000 0.987 66 R CA -0.930 55.158 56.100 -0.021 0.000 0.908 66 R CB 1.521 31.754 30.300 -0.111 0.000 1.213 66 R HN 0.631 nan 8.270 nan 0.000 0.468 67 Q N 2.939 122.685 119.800 -0.090 0.000 2.325 67 Q HA 0.371 4.710 4.340 -0.002 0.000 0.262 67 Q C -1.159 174.646 176.000 -0.324 0.000 0.968 67 Q CA -0.699 54.769 55.803 -0.558 0.000 0.877 67 Q CB 1.437 29.825 28.738 -0.583 0.000 1.253 67 Q HN 0.624 nan 8.270 nan 0.000 0.448 68 L N 2.134 123.178 121.223 -0.298 0.000 2.399 68 L HA 0.435 4.774 4.340 -0.002 0.000 0.266 68 L C 0.186 176.993 176.870 -0.105 0.000 1.114 68 L CA -0.435 54.321 54.840 -0.140 0.000 0.804 68 L CB 1.726 43.746 42.059 -0.065 0.000 1.146 68 L HN 0.648 nan 8.230 nan 0.000 0.451 69 S N 1.307 116.968 115.700 -0.065 0.000 2.537 69 S HA 0.457 4.926 4.470 -0.002 0.000 0.301 69 S C 0.502 175.098 174.600 -0.007 0.000 1.092 69 S CA -0.743 57.442 58.200 -0.025 0.000 1.048 69 S CB 1.330 64.516 63.200 -0.023 0.000 1.053 69 S HN 0.573 nan 8.310 nan 0.000 0.501 70 L N 2.585 123.821 121.223 0.020 0.000 2.591 70 L HA 0.246 4.585 4.340 -0.002 0.000 0.228 70 L C 1.546 178.508 176.870 0.153 0.000 1.133 70 L CA 0.268 55.131 54.840 0.039 0.000 0.880 70 L CB -0.095 41.935 42.059 -0.047 0.000 1.033 70 L HN 0.625 nan 8.230 nan 0.000 0.450 71 E N -0.877 119.379 120.200 0.093 0.000 2.415 71 E HA 0.142 4.491 4.350 -0.002 0.000 0.197 71 E C 0.540 177.171 176.600 0.052 0.000 1.007 71 E CA 0.213 56.663 56.400 0.082 0.000 0.890 71 E CB 0.839 30.575 29.700 0.061 0.000 0.891 71 E HN 0.174 nan 8.360 nan 0.000 0.496 72 S N -1.259 114.462 115.700 0.034 0.000 2.550 72 S HA 0.559 5.028 4.470 -0.002 0.000 0.270 72 S C 0.002 174.599 174.600 -0.004 0.000 1.145 72 S CA 0.012 58.219 58.200 0.011 0.000 0.852 72 S CB 1.610 64.809 63.200 -0.002 0.000 1.119 72 S HN -0.024 nan 8.310 nan 0.000 0.465 73 A N 2.451 125.261 122.820 -0.017 0.000 2.067 73 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 73 A C 0.822 178.360 177.584 -0.077 0.000 1.156 73 A CA 0.650 52.658 52.037 -0.048 0.000 0.683 73 A CB -0.317 18.654 19.000 -0.049 0.000 0.808 73 A HN 0.758 nan 8.150 nan 0.000 0.455 74 Q N 0.847 120.612 119.800 -0.059 0.000 2.311 74 Q HA 0.225 4.564 4.340 -0.002 0.000 0.272 74 Q C -2.435 173.520 176.000 -0.075 0.000 1.012 74 Q CA -1.498 54.265 55.803 -0.068 0.000 0.891 74 Q CB -0.177 28.530 28.738 -0.051 0.000 1.201 74 Q HN 0.254 nan 8.270 nan 0.000 0.391 75 P HA 0.017 nan 4.420 nan 0.000 0.272 75 P C 0.512 177.765 177.300 -0.078 0.000 1.223 75 P CA -0.167 62.872 63.100 -0.101 0.000 0.784 75 P CB 0.699 32.322 31.700 -0.129 0.000 0.923 76 V N -0.234 119.637 119.914 -0.073 0.000 2.725 76 V HA 0.054 4.173 4.120 -0.002 0.000 0.247 76 V C 0.242 176.374 176.094 0.064 0.000 1.058 76 V CA 0.780 63.057 62.300 -0.039 0.000 1.080 76 V CB -0.592 31.168 31.823 -0.106 0.000 0.713 76 V HN 0.655 nan 8.190 nan 0.000 0.465 77 W N 0.001 121.208 121.300 -0.156 0.000 3.259 77 W HA 0.644 5.304 4.660 -0.000 0.000 0.331 77 W C -1.175 175.291 176.519 -0.089 0.000 1.144 77 W CA -0.948 56.336 57.345 -0.101 0.000 1.227 77 W CB 1.625 31.037 29.460 -0.080 0.000 1.371 77 W HN -0.046 nan 8.180 nan 0.000 0.491 78 M N 5.011 124.028 119.600 -0.972 0.000 2.457 78 M HA 0.464 4.943 4.480 -0.002 0.000 0.300 78 M C -1.592 173.923 176.300 -1.308 0.000 1.141 78 M CA -0.404 54.281 55.300 -1.025 0.000 0.901 78 M CB 2.259 34.570 32.600 -0.482 0.000 1.687 78 M HN 0.551 nan 8.290 nan 0.000 0.449 79 E N 3.490 123.050 120.200 -1.067 0.000 2.199 79 E HA 0.426 4.775 4.350 -0.002 0.000 0.265 79 E C -1.221 175.256 176.600 -0.206 0.000 0.882 79 E CA -0.674 55.439 56.400 -0.478 0.000 0.759 79 E CB 1.551 31.177 29.700 -0.123 0.000 1.148 79 E HN 0.706 nan 8.360 nan 0.000 0.412 80 R N 3.582 123.992 120.500 -0.150 0.000 2.490 80 R HA 0.239 4.578 4.340 -0.002 0.000 0.280 80 R C 0.368 176.651 176.300 -0.028 0.000 1.077 80 R CA 0.005 56.054 56.100 -0.084 0.000 1.065 80 R CB 0.657 30.900 30.300 -0.095 0.000 1.003 80 R HN 0.521 nan 8.270 nan 0.000 0.470 81 L N 2.724 123.948 121.223 0.002 0.000 3.062 81 L HA 0.225 4.564 4.340 -0.002 0.000 0.255 81 L C 1.232 178.112 176.870 0.017 0.000 1.274 81 L CA -0.197 54.653 54.840 0.017 0.000 1.047 81 L CB -0.006 42.113 42.059 0.101 0.000 1.402 81 L HN 1.094 nan 8.230 nan 0.000 0.550 82 G N 1.658 110.450 108.800 -0.013 0.000 2.622 82 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.307 82 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.307 82 G C 0.474 175.376 174.900 0.003 0.000 1.226 82 G CA 0.799 45.892 45.100 -0.011 0.000 0.997 82 G HN 0.505 nan 8.290 nan 0.000 0.551 83 N N 0.959 119.677 118.700 0.030 0.000 2.327 83 N HA 0.300 5.039 4.740 -0.002 0.000 0.231 83 N C 0.323 175.900 175.510 0.112 0.000 1.130 83 N CA -0.172 52.911 53.050 0.054 0.000 0.845 83 N CB -0.107 38.411 38.487 0.051 0.000 1.073 83 N HN 0.441 nan 8.380 nan 0.000 0.496 84 I N 1.089 121.738 120.570 0.131 0.000 2.395 84 I HA 0.131 4.300 4.170 -0.002 0.000 0.289 84 I C -0.041 176.217 176.117 0.234 0.000 1.023 84 I CA -0.548 60.880 61.300 0.213 0.000 1.350 84 I CB 0.260 38.434 38.000 0.289 0.000 1.409 84 I HN 0.049 nan 8.210 nan 0.000 0.507 85 F N 5.570 125.635 119.950 0.191 0.000 2.509 85 F HA 0.379 4.903 4.527 -0.005 0.000 0.350 85 F C 0.835 176.778 175.800 0.239 0.000 1.220 85 F CA -0.460 57.685 58.000 0.241 0.000 1.151 85 F CB 0.306 39.517 39.000 0.352 0.000 1.379 85 F HN 0.553 nan 8.300 nan 0.000 0.610 86 A N 4.697 127.690 122.820 0.287 0.000 2.371 86 A HA 0.534 4.853 4.320 -0.002 0.000 0.257 86 A C 0.322 178.072 177.584 0.277 0.000 1.089 86 A CA -0.240 51.972 52.037 0.293 0.000 0.794 86 A CB 0.548 19.706 19.000 0.264 0.000 1.029 86 A HN 0.702 nan 8.150 nan 0.000 0.488 87 E N 0.751 121.097 120.200 0.243 0.000 4.106 87 E HA 0.388 4.737 4.350 -0.002 0.000 0.167 87 E C 0.886 177.573 176.600 0.145 0.000 1.009 87 E CA -0.007 56.502 56.400 0.181 0.000 1.003 87 E CB -0.325 29.487 29.700 0.188 0.000 1.840 87 E HN 0.826 nan 8.360 nan 0.000 0.386 88 G N 0.927 109.810 108.800 0.138 0.000 2.647 88 G HA2 0.286 4.245 3.960 -0.002 0.000 0.234 88 G HA3 0.286 4.245 3.960 -0.002 0.000 0.234 88 G C -0.741 174.246 174.900 0.146 0.000 1.252 88 G CA 0.126 45.305 45.100 0.132 0.000 0.846 88 G HN 0.082 nan 8.290 nan 0.000 0.589 89 L N 1.146 122.455 121.223 0.143 0.000 2.476 89 L HA 0.748 5.087 4.340 -0.002 0.000 0.269 89 L C -0.054 176.914 176.870 0.164 0.000 0.965 89 L CA -0.543 54.384 54.840 0.145 0.000 0.845 89 L CB 1.580 43.705 42.059 0.110 0.000 1.259 89 L HN 0.866 nan 8.230 nan 0.000 0.403 90 A N 2.947 125.892 122.820 0.208 0.000 2.356 90 A HA 0.894 5.213 4.320 -0.002 0.000 0.323 90 A C -0.907 176.832 177.584 0.258 0.000 1.119 90 A CA -0.388 51.800 52.037 0.253 0.000 0.790 90 A CB 1.751 20.921 19.000 0.283 0.000 1.273 90 A HN 0.735 nan 8.150 nan 0.000 0.452 91 S N -0.003 115.840 115.700 0.237 0.000 2.521 91 S HA 0.488 4.957 4.470 -0.002 0.000 0.295 91 S C -0.532 174.141 174.600 0.121 0.000 1.098 91 S CA -0.231 58.085 58.200 0.194 0.000 0.999 91 S CB 1.246 64.583 63.200 0.229 0.000 1.034 91 S HN 0.736 nan 8.310 nan 0.000 0.483 92 D N 2.603 123.007 120.400 0.007 0.000 2.388 92 D HA 0.302 4.941 4.640 -0.002 0.000 0.221 92 D C 1.330 177.565 176.300 -0.109 0.000 1.133 92 D CA 0.492 54.255 54.000 -0.394 0.000 0.831 92 D CB -0.129 40.203 40.800 -0.779 0.000 0.962 92 D HN 0.957 nan 8.370 nan 0.000 0.502 93 G N 0.642 109.463 108.800 0.036 0.000 2.358 93 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.224 93 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.224 93 G C 1.095 175.959 174.900 -0.059 0.000 1.073 93 G CA 0.299 45.394 45.100 -0.008 0.000 0.635 93 G HN 0.422 nan 8.290 nan 0.000 0.509 94 E N -0.067 120.138 120.200 0.008 0.000 2.228 94 E HA 0.320 4.669 4.350 -0.002 0.000 0.197 94 E C 1.402 178.046 176.600 0.072 0.000 0.909 94 E CA 0.023 56.426 56.400 0.004 0.000 0.911 94 E CB 0.448 30.142 29.700 -0.010 0.000 0.887 94 E HN 0.415 nan 8.360 nan 0.000 0.481 95 R N 0.431 120.941 120.500 0.016 0.000 2.787 95 R HA 0.524 4.863 4.340 -0.002 0.000 0.271 95 R C -0.893 175.201 176.300 -0.345 0.000 0.993 95 R CA -0.560 55.412 56.100 -0.213 0.000 0.993 95 R CB 1.404 31.410 30.300 -0.491 0.000 1.155 95 R HN -0.044 nan 8.270 nan 0.000 0.486 96 L N 2.313 123.228 121.223 -0.513 0.000 2.325 96 L HA 0.488 4.827 4.340 -0.002 0.000 0.278 96 L C -1.154 175.558 176.870 -0.263 0.000 1.023 96 L CA -0.627 53.934 54.840 -0.465 0.000 0.811 96 L CB 1.012 42.650 42.059 -0.701 0.000 1.249 96 L HN 0.521 nan 8.230 nan 0.000 0.431 97 Y N 1.505 121.850 120.300 0.075 0.000 2.391 97 Y HA 0.475 5.024 4.550 -0.002 0.000 0.341 97 Y C -0.275 175.729 175.900 0.173 0.000 0.965 97 Y CA -0.648 57.554 58.100 0.169 0.000 1.067 97 Y CB 1.975 40.520 38.460 0.142 0.000 1.199 97 Y HN 0.433 nan 8.280 nan 0.000 0.450 98 Q N 4.089 124.110 119.800 0.368 0.000 2.294 98 Q HA 0.490 4.829 4.340 -0.002 0.000 0.264 98 Q C -1.705 174.396 176.000 0.169 0.000 0.992 98 Q CA -0.485 55.510 55.803 0.320 0.000 0.747 98 Q CB 1.312 30.376 28.738 0.542 0.000 1.262 98 Q HN 0.785 nan 8.270 nan 0.000 0.452 99 L N 2.127 123.424 121.223 0.123 0.000 2.472 99 L HA 0.463 4.802 4.340 -0.002 0.000 0.260 99 L C 0.520 177.473 176.870 0.139 0.000 1.209 99 L CA -0.046 54.853 54.840 0.098 0.000 0.817 99 L CB 0.880 43.013 42.059 0.123 0.000 1.106 99 L HN 0.725 nan 8.230 nan 0.000 0.479 100 T N -3.807 110.856 114.554 0.182 0.000 2.916 100 T HA 0.190 4.539 4.350 -0.002 0.000 0.292 100 T C 0.199 175.109 174.700 0.349 0.000 1.055 100 T CA -0.770 61.458 62.100 0.213 0.000 1.009 100 T CB 1.721 70.611 68.868 0.037 0.000 1.118 100 T HN 0.664 nan 8.240 nan 0.000 0.497 101 W N 2.053 123.443 121.300 0.149 0.000 2.381 101 W HA -0.011 4.652 4.660 0.004 0.000 0.323 101 W C 2.056 178.606 176.519 0.052 0.000 1.194 101 W CA 2.726 60.106 57.345 0.058 0.000 1.296 101 W CB -0.988 28.377 29.460 -0.159 0.000 1.175 101 W HN 0.851 nan 8.180 nan 0.000 0.465 102 T N -2.826 111.701 114.554 -0.046 0.000 3.003 102 T HA 0.148 4.497 4.350 -0.002 0.000 0.261 102 T C 1.010 175.613 174.700 -0.161 0.000 1.003 102 T CA 0.371 62.326 62.100 -0.243 0.000 0.917 102 T CB 0.060 68.610 68.868 -0.531 0.000 1.084 102 T HN -0.046 nan 8.240 nan 0.000 0.522 103 E N 2.019 122.156 120.200 -0.105 0.000 2.338 103 E HA 0.265 4.614 4.350 -0.002 0.000 0.197 103 E C 1.728 178.160 176.600 -0.279 0.000 1.007 103 E CA 0.742 57.061 56.400 -0.135 0.000 0.849 103 E CB -0.854 28.812 29.700 -0.057 0.000 0.774 103 E HN 0.659 nan 8.360 nan 0.000 0.506 104 G N 0.763 109.280 108.800 -0.472 0.000 2.258 104 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.274 104 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.274 104 G C -0.174 174.103 174.900 -1.039 0.000 1.021 104 G CA 0.322 44.802 45.100 -1.033 0.000 0.798 104 G HN 0.228 nan 8.290 nan 0.000 0.507 105 L N -0.308 120.503 121.223 -0.686 0.000 2.287 105 L HA 0.627 4.966 4.340 -0.002 0.000 0.287 105 L C 0.143 176.766 176.870 -0.412 0.000 1.022 105 L CA -1.113 53.432 54.840 -0.491 0.000 0.814 105 L CB 1.660 43.441 42.059 -0.463 0.000 1.217 105 L HN 0.143 nan 8.230 nan 0.000 0.420 106 L N 4.138 125.229 121.223 -0.220 0.000 2.265 106 L HA 0.524 4.863 4.340 -0.002 0.000 0.289 106 L C -0.896 175.864 176.870 -0.185 0.000 1.033 106 L CA 0.118 54.821 54.840 -0.228 0.000 0.814 106 L CB 0.595 42.425 42.059 -0.383 0.000 1.203 106 L HN 0.171 nan 8.230 nan 0.000 0.423 107 F N 3.048 123.038 119.950 0.067 0.000 2.424 107 F HA 0.451 4.975 4.527 -0.004 0.000 0.356 107 F C 0.777 176.590 175.800 0.022 0.000 1.110 107 F CA -0.603 57.382 58.000 -0.026 0.000 1.161 107 F CB 0.950 39.930 39.000 -0.032 0.000 1.115 107 F HN 0.383 nan 8.300 nan 0.000 0.507 108 T N 3.494 118.102 114.554 0.090 0.000 2.767 108 T HA 0.381 4.730 4.350 -0.002 0.000 0.284 108 T C -0.932 173.691 174.700 -0.128 0.000 0.973 108 T CA -0.427 61.657 62.100 -0.026 0.000 0.996 108 T CB 0.344 69.195 68.868 -0.028 0.000 0.927 108 T HN 0.358 nan 8.240 nan 0.000 0.456 109 W N 1.997 123.149 121.300 -0.247 0.000 2.689 109 W HA 0.664 5.322 4.660 -0.003 0.000 0.340 109 W C 0.388 176.749 176.519 -0.262 0.000 1.060 109 W CA -0.657 56.560 57.345 -0.212 0.000 1.218 109 W CB 1.355 30.688 29.460 -0.212 0.000 1.410 109 W HN 0.727 nan 8.180 nan 0.000 0.528 110 S N 0.950 116.678 115.700 0.048 0.000 2.671 110 S HA 0.924 5.393 4.470 -0.002 0.000 0.277 110 S C -0.134 174.452 174.600 -0.024 0.000 1.165 110 S CA -0.303 57.885 58.200 -0.020 0.000 0.822 110 S CB 1.390 64.564 63.200 -0.043 0.000 1.150 110 S HN 1.803 nan 8.310 nan 0.000 0.479 111 G N 0.276 109.050 108.800 -0.044 0.000 2.757 111 G HA2 0.214 4.173 3.960 -0.002 0.000 0.638 111 G HA3 0.214 4.173 3.960 -0.002 0.000 0.638 111 G C -1.169 173.663 174.900 -0.113 0.000 1.344 111 G CA -0.257 44.803 45.100 -0.067 0.000 0.855 111 G HN 1.051 nan 8.290 nan 0.000 0.537 112 M N 1.565 121.086 119.600 -0.130 0.000 2.182 112 M HA 0.312 4.791 4.480 -0.002 0.000 0.266 112 M C -2.005 174.179 176.300 -0.193 0.000 0.989 112 M CA -1.430 53.764 55.300 -0.176 0.000 1.003 112 M CB 0.886 33.422 32.600 -0.107 0.000 1.812 112 M HN 0.681 nan 8.290 nan 0.000 0.472 113 P HA 0.439 nan 4.420 nan 0.000 0.270 113 P C -2.832 174.123 177.300 -0.576 0.000 1.223 113 P CA -0.836 61.851 63.100 -0.687 0.000 0.785 113 P CB -0.461 30.519 31.700 -1.200 0.000 0.923 114 P HA 0.237 nan 4.420 nan 0.000 0.274 114 P C -0.914 176.460 177.300 0.122 0.000 1.237 114 P CA -0.194 62.746 63.100 -0.267 0.000 0.793 114 P CB 0.473 31.947 31.700 -0.377 0.000 0.977 115 Q N -0.623 119.346 119.800 0.282 0.000 2.418 115 Q HA 0.550 4.889 4.340 -0.002 0.000 0.282 115 Q C -0.869 175.108 176.000 -0.038 0.000 1.044 115 Q CA -1.128 54.833 55.803 0.264 0.000 0.813 115 Q CB 1.665 30.460 28.738 0.095 0.000 1.428 115 Q HN 0.145 nan 8.270 nan 0.000 0.402 116 R N 1.053 121.231 120.500 -0.538 0.000 2.537 116 R HA 0.011 4.351 4.340 -0.002 0.000 0.280 116 R C 0.346 176.434 176.300 -0.353 0.000 1.058 116 R CA 0.588 56.219 56.100 -0.782 0.000 1.057 116 R CB 0.421 30.086 30.300 -1.058 0.000 0.973 116 R HN 0.954 nan 8.270 nan 0.000 0.438 117 E N 2.216 122.260 120.200 -0.260 0.000 2.601 117 E HA 0.108 4.457 4.350 -0.002 0.000 0.219 117 E C 0.044 176.583 176.600 -0.101 0.000 0.964 117 E CA -0.303 56.013 56.400 -0.140 0.000 1.050 117 E CB 0.882 30.529 29.700 -0.089 0.000 1.068 117 E HN 0.400 nan 8.360 nan 0.000 0.496 118 R N 0.149 120.583 120.500 -0.110 0.000 2.664 118 R HA 0.296 4.635 4.340 -0.002 0.000 0.260 118 R C -1.772 174.539 176.300 0.018 0.000 1.062 118 R CA -0.320 55.761 56.100 -0.031 0.000 0.902 118 R CB 2.213 32.520 30.300 0.011 0.000 1.258 118 R HN 0.003 nan 8.270 nan 0.000 0.465 119 T N 2.097 116.685 114.554 0.057 0.000 2.824 119 T HA 0.491 4.840 4.350 -0.002 0.000 0.282 119 T C -1.145 173.587 174.700 0.054 0.000 0.993 119 T CA -0.443 61.728 62.100 0.118 0.000 0.967 119 T CB 1.798 70.763 68.868 0.161 0.000 0.960 119 T HN 0.471 nan 8.240 nan 0.000 0.441 120 T N 3.598 118.163 114.554 0.019 0.000 2.879 120 T HA 0.411 4.760 4.350 -0.002 0.000 0.290 120 T C -0.004 174.686 174.700 -0.016 0.000 0.993 120 T CA -0.859 61.254 62.100 0.021 0.000 0.975 120 T CB 1.188 70.085 68.868 0.047 0.000 0.981 120 T HN 0.359 nan 8.240 nan 0.000 0.439 121 R N 2.374 122.869 120.500 -0.008 0.000 2.438 121 R HA 0.486 4.825 4.340 -0.002 0.000 0.287 121 R C -0.688 175.635 176.300 0.038 0.000 1.077 121 R CA -0.385 55.673 56.100 -0.070 0.000 1.034 121 R CB 0.470 30.739 30.300 -0.052 0.000 0.993 121 R HN 0.753 nan 8.270 nan 0.000 0.459 122 Y N -1.775 118.497 120.300 -0.047 0.000 2.638 122 Y HA 0.539 5.090 4.550 0.001 0.000 0.339 122 Y C -0.616 175.304 175.900 0.033 0.000 1.084 122 Y CA -1.401 56.720 58.100 0.035 0.000 1.068 122 Y CB 1.122 39.619 38.460 0.061 0.000 1.294 122 Y HN 0.524 nan 8.280 nan 0.000 0.480 123 S N 0.867 116.730 115.700 0.272 0.000 2.525 123 S HA 0.873 5.342 4.470 -0.002 0.000 0.290 123 S C 0.208 174.966 174.600 0.264 0.000 1.152 123 S CA 0.075 58.371 58.200 0.159 0.000 1.072 123 S CB 0.754 64.025 63.200 0.119 0.000 1.027 123 S HN 2.294 nan 8.310 nan 0.000 0.500 124 G N 1.974 110.863 108.800 0.149 0.000 2.627 124 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.214 124 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.214 124 G C -1.033 174.011 174.900 0.239 0.000 1.331 124 G CA -0.651 44.548 45.100 0.164 0.000 0.891 124 G HN 0.887 nan 8.290 nan 0.000 0.539 125 E N -0.222 120.135 120.200 0.262 0.000 2.283 125 E HA 0.520 4.869 4.350 -0.002 0.000 0.271 125 E C 0.421 177.316 176.600 0.491 0.000 1.031 125 E CA -0.093 56.544 56.400 0.394 0.000 0.868 125 E CB 1.562 31.557 29.700 0.492 0.000 1.094 125 E HN 0.908 nan 8.360 nan 0.000 0.401 126 G N 1.372 110.526 108.800 0.590 0.000 2.384 126 G HA2 0.270 4.229 3.960 -0.002 0.000 0.316 126 G HA3 0.270 4.229 3.960 -0.002 0.000 0.316 126 G C -0.766 174.467 174.900 0.554 0.000 1.160 126 G CA -0.414 44.960 45.100 0.456 0.000 0.936 126 G HN 0.519 nan 8.290 nan 0.000 0.455 127 W N 2.677 124.003 121.300 0.043 0.000 3.276 127 W HA 0.450 5.109 4.660 -0.002 0.000 0.266 127 W C 1.362 177.872 176.519 -0.015 0.000 0.994 127 W CA 0.760 58.078 57.345 -0.046 0.000 2.135 127 W CB -0.403 28.991 29.460 -0.109 0.000 1.240 127 W HN 0.657 nan 8.180 nan 0.000 0.550 128 G N 0.504 109.459 108.800 0.258 0.000 2.461 128 G HA2 0.576 4.535 3.960 -0.002 0.000 0.329 128 G HA3 0.576 4.535 3.960 -0.002 0.000 0.329 128 G C -2.019 172.952 174.900 0.119 0.000 1.170 128 G CA -0.388 44.804 45.100 0.153 0.000 0.935 128 G HN 0.011 nan 8.290 nan 0.000 0.492 129 L N 0.162 121.456 121.223 0.119 0.000 2.482 129 L HA 0.681 5.020 4.340 -0.002 0.000 0.263 129 L C -0.123 176.834 176.870 0.144 0.000 0.957 129 L CA -0.516 54.398 54.840 0.123 0.000 0.836 129 L CB 1.495 43.642 42.059 0.146 0.000 1.324 129 L HN 0.999 nan 8.230 nan 0.000 0.406 130 c N 1.560 120.245 118.600 0.141 0.000 3.340 130 c HA 0.714 5.283 4.570 -0.002 0.000 0.333 130 c C -1.194 173.045 174.090 0.247 0.000 1.464 130 c CA -1.256 55.193 56.329 0.201 0.000 1.337 130 c CB 1.384 44.005 42.510 0.184 0.000 1.740 130 c HN 0.847 nan 8.230 nan 0.000 0.450 131 Y N 0.564 120.962 120.300 0.163 0.000 2.341 131 Y HA 0.627 5.176 4.550 -0.002 0.000 0.338 131 Y C -1.138 174.925 175.900 0.272 0.000 0.965 131 Y CA -0.419 57.778 58.100 0.163 0.000 1.108 131 Y CB 1.335 39.867 38.460 0.121 0.000 1.180 131 Y HN 1.005 nan 8.280 nan 0.000 0.458 132 W N 8.519 129.538 121.300 -0.469 0.000 3.042 132 W HA 0.366 5.024 4.660 -0.002 0.000 0.337 132 W C -0.651 175.631 176.519 -0.394 0.000 1.086 132 W CA -1.191 55.982 57.345 -0.287 0.000 1.236 132 W CB 0.953 30.383 29.460 -0.051 0.000 1.381 132 W HN 0.725 nan 8.180 nan 0.000 0.472 133 N N 4.280 122.421 118.700 -0.933 0.000 2.727 133 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 133 N C 0.990 176.097 175.510 -0.672 0.000 1.048 133 N CA 2.677 55.132 53.050 -0.993 0.000 0.714 133 N CB -0.929 36.466 38.487 -1.821 0.000 0.959 133 N HN 1.542 nan 8.380 nan 0.000 0.544 134 G N -1.532 106.890 108.800 -0.630 0.000 2.184 134 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.264 134 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.264 134 G C 0.013 174.747 174.900 -0.277 0.000 0.975 134 G CA 0.931 45.849 45.100 -0.302 0.000 0.642 134 G HN 0.563 nan 8.290 nan 0.000 0.536 135 K N -0.308 119.837 120.400 -0.425 0.000 2.207 135 K HA 0.704 5.023 4.320 -0.002 0.000 0.255 135 K C 0.291 176.820 176.600 -0.118 0.000 0.941 135 K CA -0.911 55.298 56.287 -0.129 0.000 0.825 135 K CB 1.880 34.427 32.500 0.079 0.000 1.119 135 K HN 0.112 nan 8.250 nan 0.000 0.430 136 L N 2.639 123.879 121.223 0.028 0.000 2.331 136 L HA 0.264 4.603 4.340 -0.002 0.000 0.278 136 L C -0.555 176.328 176.870 0.022 0.000 1.106 136 L CA -0.740 54.150 54.840 0.083 0.000 0.824 136 L CB 0.874 43.027 42.059 0.157 0.000 1.142 136 L HN 0.274 nan 8.230 nan 0.000 0.443 137 V N 4.483 124.388 119.914 -0.015 0.000 2.409 137 V HA 0.500 4.619 4.120 -0.002 0.000 0.291 137 V C -0.010 176.002 176.094 -0.137 0.000 1.020 137 V CA -0.711 61.427 62.300 -0.271 0.000 0.848 137 V CB 1.661 33.303 31.823 -0.301 0.000 0.990 137 V HN 0.658 nan 8.190 nan 0.000 0.430 138 R N 3.406 123.808 120.500 -0.163 0.000 2.494 138 R HA 0.650 4.989 4.340 -0.002 0.000 0.305 138 R C -0.353 175.900 176.300 -0.079 0.000 0.959 138 R CA -0.146 55.940 56.100 -0.024 0.000 0.864 138 R CB 2.193 32.548 30.300 0.091 0.000 1.159 138 R HN 0.835 nan 8.270 nan 0.000 0.446 139 S N 1.432 117.114 115.700 -0.030 0.000 2.638 139 S HA 0.408 4.877 4.470 -0.002 0.000 0.298 139 S C -0.068 174.484 174.600 -0.080 0.000 1.111 139 S CA -0.596 57.560 58.200 -0.073 0.000 1.027 139 S CB 1.893 65.067 63.200 -0.044 0.000 1.064 139 S HN 0.670 nan 8.310 nan 0.000 0.525 140 D N -1.806 118.399 120.400 -0.325 0.000 2.651 140 D HA 0.254 4.893 4.640 -0.002 0.000 0.280 140 D C 1.094 176.399 176.300 -1.659 0.000 1.496 140 D CA 0.135 53.763 54.000 -0.620 0.000 0.792 140 D CB -0.415 40.249 40.800 -0.226 0.000 1.144 140 D HN 1.158 nan 8.370 nan 0.000 0.470 141 G N -0.499 107.253 108.800 -1.748 0.000 2.205 141 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.261 141 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.261 141 G C 0.753 175.146 174.900 -0.845 0.000 0.980 141 G CA 0.287 44.114 45.100 -2.121 0.000 0.632 141 G HN 0.832 nan 8.290 nan 0.000 0.533 142 G N -0.875 107.588 108.800 -0.561 0.000 2.531 142 G HA2 0.536 4.495 3.960 -0.002 0.000 0.253 142 G HA3 0.536 4.495 3.960 -0.002 0.000 0.253 142 G C 1.270 176.054 174.900 -0.195 0.000 1.439 142 G CA 1.229 46.164 45.100 -0.274 0.000 1.056 142 G HN 1.152 nan 8.290 nan 0.000 0.555 143 T N -2.736 111.744 114.554 -0.122 0.000 3.060 143 T HA 0.290 4.639 4.350 -0.002 0.000 0.249 143 T C 0.850 175.502 174.700 -0.080 0.000 1.079 143 T CA 0.085 62.135 62.100 -0.084 0.000 1.013 143 T CB 0.009 68.845 68.868 -0.054 0.000 0.975 143 T HN 0.093 nan 8.240 nan 0.000 0.518 144 M N 1.465 121.009 119.600 -0.094 0.000 2.537 144 M HA 0.558 5.037 4.480 -0.002 0.000 0.324 144 M C -0.708 175.525 176.300 -0.111 0.000 1.187 144 M CA -1.321 53.932 55.300 -0.079 0.000 0.993 144 M CB 1.687 34.252 32.600 -0.059 0.000 1.666 144 M HN 0.112 nan 8.290 nan 0.000 0.461 145 L N 1.803 122.955 121.223 -0.118 0.000 2.322 145 L HA 0.600 4.939 4.340 -0.002 0.000 0.281 145 L C 0.261 176.955 176.870 -0.293 0.000 1.014 145 L CA -0.610 54.084 54.840 -0.243 0.000 0.815 145 L CB 2.040 43.908 42.059 -0.318 0.000 1.247 145 L HN 0.803 nan 8.230 nan 0.000 0.421 146 T N -1.129 113.207 114.554 -0.364 0.000 2.918 146 T HA 0.692 5.041 4.350 -0.002 0.000 0.286 146 T C -0.674 173.585 174.700 -0.735 0.000 1.026 146 T CA -0.580 61.305 62.100 -0.359 0.000 1.031 146 T CB 1.451 70.209 68.868 -0.184 0.000 1.046 146 T HN 0.140 nan 8.240 nan 0.000 0.479 147 F N 1.283 120.902 119.950 -0.552 0.000 2.482 147 F HA 0.483 5.009 4.527 -0.001 0.000 0.331 147 F C 0.636 175.965 175.800 -0.785 0.000 1.115 147 F CA -0.841 56.887 58.000 -0.453 0.000 0.955 147 F CB 1.742 40.624 39.000 -0.197 0.000 1.136 147 F HN 0.572 nan 8.300 nan 0.000 0.452 148 H N 1.590 120.530 119.070 -0.217 0.000 2.600 148 H HA 0.243 4.798 4.556 -0.001 0.000 0.357 148 H C -0.730 174.482 175.328 -0.193 0.000 1.106 148 H CA -0.899 54.896 56.048 -0.422 0.000 1.193 148 H CB 1.903 30.911 29.762 -1.255 0.000 1.594 148 H HN 0.620 nan 8.280 nan 0.000 0.526 149 E N 3.411 123.610 120.200 -0.002 0.000 2.465 149 E HA -0.020 4.329 4.350 -0.002 0.000 0.260 149 E C -1.529 175.146 176.600 0.125 0.000 0.980 149 E CA -1.343 55.090 56.400 0.056 0.000 0.927 149 E CB 0.831 30.569 29.700 0.064 0.000 0.934 149 E HN 0.382 nan 8.360 nan 0.000 0.459 150 P HA -0.101 nan 4.420 nan 0.000 0.221 150 P C -0.105 177.345 177.300 0.250 0.000 1.150 150 P CA 0.959 64.153 63.100 0.157 0.000 0.800 150 P CB 0.270 32.041 31.700 0.118 0.000 0.787 151 D N -0.651 119.871 120.400 0.203 0.000 2.428 151 D HA 0.355 4.994 4.640 -0.002 0.000 0.221 151 D C 1.330 177.737 176.300 0.179 0.000 1.123 151 D CA 0.146 54.260 54.000 0.190 0.000 0.869 151 D CB -0.483 40.403 40.800 0.142 0.000 1.032 151 D HN 0.157 nan 8.370 nan 0.000 0.506 152 G N 3.512 112.437 108.800 0.209 0.000 2.241 152 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.244 152 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.244 152 G C 0.852 175.934 174.900 0.303 0.000 0.998 152 G CA -0.079 45.145 45.100 0.207 0.000 0.621 152 G HN 0.781 nan 8.290 nan 0.000 0.519 153 F N -0.560 119.452 119.950 0.104 0.000 2.926 153 F HA -0.159 4.368 4.527 -0.001 0.000 0.288 153 F C 1.365 177.274 175.800 0.182 0.000 0.756 153 F CA 0.920 58.978 58.000 0.097 0.000 1.292 153 F CB -1.337 37.664 39.000 0.001 0.000 1.482 153 F HN 1.406 nan 8.300 nan 0.000 0.400 154 A N 1.540 124.461 122.820 0.168 0.000 2.511 154 A HA 0.362 4.681 4.320 -0.002 0.000 0.242 154 A C 0.230 177.854 177.584 0.067 0.000 1.069 154 A CA -0.122 51.988 52.037 0.122 0.000 0.763 154 A CB 0.311 19.361 19.000 0.083 0.000 1.001 154 A HN 0.438 nan 8.150 nan 0.000 0.498 155 L N 5.338 126.603 121.223 0.070 0.000 2.500 155 L HA 0.170 4.509 4.340 -0.002 0.000 0.272 155 L C 0.991 177.798 176.870 -0.104 0.000 1.149 155 L CA 0.742 55.520 54.840 -0.104 0.000 0.897 155 L CB 0.630 42.670 42.059 -0.031 0.000 1.178 155 L HN 0.736 nan 8.230 nan 0.000 0.473 156 V N 3.150 122.973 119.914 -0.152 0.000 3.590 156 V HA 0.622 4.741 4.120 -0.002 0.000 0.265 156 V C 0.809 176.860 176.094 -0.071 0.000 1.239 156 V CA 0.677 62.928 62.300 -0.082 0.000 1.117 156 V CB -0.134 31.650 31.823 -0.066 0.000 0.818 156 V HN 0.935 nan 8.190 nan 0.000 0.451 157 G N -1.075 107.694 108.800 -0.051 0.000 2.317 157 G HA2 0.738 4.698 3.960 -0.002 0.000 0.293 157 G HA3 0.738 4.698 3.960 -0.002 0.000 0.293 157 G C -1.450 173.537 174.900 0.144 0.000 1.287 157 G CA 0.134 45.227 45.100 -0.011 0.000 0.850 157 G HN 1.377 nan 8.290 nan 0.000 0.515 158 A N -1.503 121.414 122.820 0.163 0.000 2.594 158 A HA 0.883 5.202 4.320 -0.002 0.000 0.296 158 A C -0.795 176.888 177.584 0.165 0.000 1.056 158 A CA 0.147 52.318 52.037 0.224 0.000 0.693 158 A CB 1.180 20.218 19.000 0.063 0.000 1.278 158 A HN 2.335 nan 8.150 nan 0.000 0.408 159 V N -0.847 119.193 119.914 0.209 0.000 2.914 159 V HA 0.813 4.932 4.120 -0.002 0.000 0.314 159 V C -0.373 175.741 176.094 0.035 0.000 1.084 159 V CA -0.742 61.614 62.300 0.093 0.000 0.963 159 V CB 1.602 33.485 31.823 0.098 0.000 1.025 159 V HN 1.090 nan 8.190 nan 0.000 0.432 160 Q N 1.712 121.513 119.800 0.002 0.000 2.256 160 Q HA 0.590 4.929 4.340 -0.002 0.000 0.254 160 Q C -0.977 175.008 176.000 -0.025 0.000 0.916 160 Q CA -0.642 55.151 55.803 -0.017 0.000 0.932 160 Q CB 1.891 30.617 28.738 -0.019 0.000 1.207 160 Q HN 0.825 nan 8.270 nan 0.000 0.426 161 V N 5.253 125.145 119.914 -0.036 0.000 2.439 161 V HA 0.185 4.304 4.120 -0.002 0.000 0.271 161 V C -0.139 175.935 176.094 -0.034 0.000 1.040 161 V CA 0.224 62.500 62.300 -0.041 0.000 1.002 161 V CB 0.505 32.298 31.823 -0.050 0.000 1.000 161 V HN 0.694 nan 8.190 nan 0.000 0.477 162 K N 4.451 124.832 120.400 -0.033 0.000 2.378 162 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 162 K C -1.326 175.259 176.600 -0.026 0.000 0.931 162 K CA -0.971 55.301 56.287 -0.026 0.000 0.794 162 K CB 2.547 35.033 32.500 -0.024 0.000 1.181 162 K HN 0.429 nan 8.250 nan 0.000 0.425 163 L N 3.556 124.768 121.223 -0.019 0.000 2.298 163 L HA 0.354 4.693 4.340 -0.002 0.000 0.284 163 L C -0.242 176.620 176.870 -0.013 0.000 1.013 163 L CA 0.275 55.105 54.840 -0.017 0.000 0.824 163 L CB 0.620 42.673 42.059 -0.011 0.000 1.221 163 L HN 0.622 nan 8.230 nan 0.000 0.418 164 R N 4.273 124.764 120.500 -0.015 0.000 3.322 164 R HA -0.216 4.123 4.340 -0.002 0.000 0.253 164 R C 1.040 177.333 176.300 -0.012 0.000 0.987 164 R CA 0.696 56.789 56.100 -0.013 0.000 0.666 164 R CB -2.120 28.174 30.300 -0.009 0.000 1.072 164 R HN 1.263 nan 8.270 nan 0.000 0.447 165 G N -1.367 107.425 108.800 -0.014 0.000 2.184 165 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.264 165 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.264 165 G C 0.003 174.896 174.900 -0.012 0.000 0.975 165 G CA 0.516 45.608 45.100 -0.013 0.000 0.642 165 G HN 0.360 nan 8.290 nan 0.000 0.536 166 Q N 0.441 120.234 119.800 -0.011 0.000 2.282 166 Q HA 0.443 4.782 4.340 -0.002 0.000 0.260 166 Q C -2.577 173.416 176.000 -0.011 0.000 0.964 166 Q CA -1.868 53.929 55.803 -0.009 0.000 0.880 166 Q CB 2.077 30.812 28.738 -0.005 0.000 1.286 166 Q HN 0.169 nan 8.270 nan 0.000 0.445 167 P HA 0.062 nan 4.420 nan 0.000 0.271 167 P C -0.767 176.526 177.300 -0.012 0.000 1.216 167 P CA -0.085 63.005 63.100 -0.016 0.000 0.776 167 P CB 0.654 32.344 31.700 -0.017 0.000 0.881 168 V N 3.603 123.507 119.914 -0.016 0.000 2.384 168 V HA 0.244 4.363 4.120 -0.002 0.000 0.287 168 V C 0.489 176.575 176.094 -0.014 0.000 1.020 168 V CA -0.478 61.818 62.300 -0.007 0.000 0.850 168 V CB 1.203 33.022 31.823 -0.006 0.000 0.987 168 V HN 0.476 nan 8.190 nan 0.000 0.436 169 E N 3.471 123.672 120.200 0.001 0.000 2.280 169 E HA 0.596 4.945 4.350 -0.002 0.000 0.261 169 E C 0.278 176.893 176.600 0.024 0.000 1.088 169 E CA -0.623 55.771 56.400 -0.010 0.000 0.915 169 E CB 1.624 31.333 29.700 0.016 0.000 1.141 169 E HN 0.625 nan 8.360 nan 0.000 0.433 170 L N 0.283 121.493 121.223 -0.021 0.000 4.140 170 L HA -0.221 4.119 4.340 -0.002 0.000 0.406 170 L C 0.043 177.008 176.870 0.158 0.000 1.175 170 L CA 0.033 54.945 54.840 0.122 0.000 0.939 170 L CB -1.827 40.459 42.059 0.377 0.000 2.105 170 L HN 0.519 nan 8.230 nan 0.000 0.803 171 I N 0.548 121.105 120.570 -0.022 0.000 2.598 171 I HA 0.035 4.204 4.170 -0.002 0.000 0.284 171 I C 1.089 177.287 176.117 0.136 0.000 1.140 171 I CA 0.570 61.892 61.300 0.036 0.000 1.420 171 I CB 0.543 38.514 38.000 -0.049 0.000 1.387 171 I HN 0.282 nan 8.210 nan 0.000 0.553 172 N N 4.149 122.991 118.700 0.237 0.000 2.761 172 N HA 0.146 4.885 4.740 -0.002 0.000 0.246 172 N C -0.161 175.458 175.510 0.181 0.000 1.512 172 N CA -0.384 52.860 53.050 0.324 0.000 0.949 172 N CB 0.359 39.029 38.487 0.305 0.000 1.818 172 N HN 0.454 nan 8.380 nan 0.000 0.380 173 E N 1.140 121.411 120.200 0.118 0.000 2.452 173 E HA 0.054 4.404 4.350 -0.002 0.000 0.261 173 E C -0.587 176.076 176.600 0.104 0.000 0.987 173 E CA 0.387 56.841 56.400 0.091 0.000 0.926 173 E CB 0.269 29.997 29.700 0.047 0.000 0.934 173 E HN 0.303 nan 8.360 nan 0.000 0.452 174 L N 2.630 123.921 121.223 0.113 0.000 2.303 174 L HA 0.518 4.857 4.340 -0.002 0.000 0.266 174 L C -0.284 176.682 176.870 0.159 0.000 1.011 174 L CA -0.837 54.076 54.840 0.121 0.000 0.818 174 L CB 1.737 43.851 42.059 0.091 0.000 1.326 174 L HN 0.445 nan 8.230 nan 0.000 0.435 175 E N 0.261 120.582 120.200 0.202 0.000 2.307 175 E HA 0.322 4.671 4.350 -0.002 0.000 0.280 175 E C -1.905 174.871 176.600 0.292 0.000 0.900 175 E CA -0.348 56.199 56.400 0.244 0.000 0.790 175 E CB 1.619 31.457 29.700 0.230 0.000 1.261 175 E HN 0.516 nan 8.360 nan 0.000 0.405 176 c N 4.362 123.117 118.600 0.259 0.000 2.239 176 c HA 0.994 5.563 4.570 -0.002 0.000 0.325 176 c C -0.132 174.130 174.090 0.285 0.000 1.231 176 c CA 0.072 56.548 56.329 0.244 0.000 1.652 176 c CB -0.894 41.772 42.510 0.260 0.000 2.284 176 c HN 0.705 nan 8.230 nan 0.000 0.499 177 A N 3.624 126.634 122.820 0.316 0.000 2.612 177 A HA 0.765 5.084 4.320 -0.002 0.000 0.293 177 A C 0.115 177.869 177.584 0.283 0.000 1.075 177 A CA -0.608 51.611 52.037 0.304 0.000 0.680 177 A CB 0.489 19.669 19.000 0.301 0.000 1.279 177 A HN 0.913 nan 8.150 nan 0.000 0.411 178 N N -0.162 118.665 118.700 0.212 0.000 2.782 178 N HA -0.191 4.549 4.740 -0.002 0.000 0.251 178 N C 0.900 176.473 175.510 0.105 0.000 1.101 178 N CA 1.567 54.715 53.050 0.164 0.000 0.764 178 N CB -1.013 37.605 38.487 0.219 0.000 1.122 178 N HN 2.406 nan 8.380 nan 0.000 0.561 179 G N -1.519 107.355 108.800 0.123 0.000 2.162 179 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 179 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 179 G C 0.145 175.028 174.900 -0.028 0.000 0.976 179 G CA 0.725 45.885 45.100 0.101 0.000 0.655 179 G HN 1.193 nan 8.290 nan 0.000 0.533 180 V N -2.507 117.355 119.914 -0.086 0.000 3.074 180 V HA 0.863 4.982 4.120 -0.002 0.000 0.314 180 V C 0.314 176.250 176.094 -0.264 0.000 1.117 180 V CA -1.911 60.233 62.300 -0.260 0.000 1.014 180 V CB 2.136 33.710 31.823 -0.416 0.000 1.057 180 V HN 0.289 nan 8.190 nan 0.000 0.438 181 I N 2.366 122.756 120.570 -0.300 0.000 2.312 181 I HA 0.402 4.571 4.170 -0.002 0.000 0.290 181 I C -0.880 175.098 176.117 -0.232 0.000 1.008 181 I CA -0.331 60.861 61.300 -0.179 0.000 1.226 181 I CB 0.896 38.803 38.000 -0.155 0.000 1.371 181 I HN 0.607 nan 8.210 nan 0.000 0.468 182 Y N 5.102 125.406 120.300 0.007 0.000 2.359 182 Y HA 0.515 5.064 4.550 -0.002 0.000 0.330 182 Y C 0.596 176.508 175.900 0.021 0.000 1.143 182 Y CA -0.338 57.773 58.100 0.019 0.000 1.318 182 Y CB 0.993 39.477 38.460 0.041 0.000 1.234 182 Y HN 0.582 nan 8.280 nan 0.000 0.522 183 A N 4.256 127.158 122.820 0.137 0.000 2.359 183 A HA 0.439 4.758 4.320 -0.002 0.000 0.303 183 A C -0.629 177.018 177.584 0.105 0.000 1.066 183 A CA -1.086 51.011 52.037 0.099 0.000 0.730 183 A CB 0.728 19.755 19.000 0.044 0.000 1.211 183 A HN 0.779 nan 8.150 nan 0.000 0.439 184 N N 1.045 119.808 118.700 0.104 0.000 2.415 184 N HA 0.281 5.020 4.740 -0.002 0.000 0.248 184 N C -0.622 174.967 175.510 0.132 0.000 1.271 184 N CA 0.319 53.427 53.050 0.097 0.000 0.913 184 N CB 0.689 39.219 38.487 0.072 0.000 1.129 184 N HN 0.478 nan 8.380 nan 0.000 0.444 185 I N 1.213 121.871 120.570 0.147 0.000 2.447 185 I HA 0.101 4.271 4.170 -0.002 0.000 0.287 185 I C -0.247 176.042 176.117 0.286 0.000 1.023 185 I CA -0.664 60.757 61.300 0.202 0.000 1.083 185 I CB 0.858 38.942 38.000 0.140 0.000 1.245 185 I HN 0.521 nan 8.210 nan 0.000 0.434 186 W N 7.315 128.720 121.300 0.175 0.000 2.505 186 W HA 0.034 4.693 4.660 -0.002 0.000 0.332 186 W C 1.269 177.945 176.519 0.262 0.000 1.434 186 W CA 1.091 58.556 57.345 0.200 0.000 1.320 186 W CB -0.547 29.097 29.460 0.306 0.000 1.363 186 W HN 0.636 nan 8.180 nan 0.000 0.565 187 H N 1.933 120.871 119.070 -0.219 0.000 3.109 187 H HA -0.216 4.339 4.556 -0.002 0.000 0.245 187 H C 0.163 175.432 175.328 -0.098 0.000 1.187 187 H CA 1.182 57.058 56.048 -0.287 0.000 1.136 187 H CB -1.344 28.105 29.762 -0.522 0.000 1.243 187 H HN 0.317 nan 8.280 nan 0.000 0.328 188 S N -0.525 115.204 115.700 0.048 0.000 2.568 188 S HA 0.455 4.924 4.470 -0.002 0.000 0.302 188 S C 1.002 175.624 174.600 0.037 0.000 1.082 188 S CA -0.070 58.159 58.200 0.048 0.000 1.009 188 S CB 2.057 65.299 63.200 0.070 0.000 1.069 188 S HN 0.218 nan 8.310 nan 0.000 0.500 189 S N 2.092 117.814 115.700 0.037 0.000 2.575 189 S HA 0.197 4.666 4.470 -0.002 0.000 0.215 189 S C -0.404 174.218 174.600 0.035 0.000 0.966 189 S CA -0.178 58.048 58.200 0.044 0.000 0.911 189 S CB -0.190 63.035 63.200 0.043 0.000 0.780 189 S HN 0.666 nan 8.310 nan 0.000 0.514 190 D N 1.351 121.773 120.400 0.037 0.000 2.255 190 D HA 0.362 5.001 4.640 -0.002 0.000 0.249 190 D C -0.479 175.850 176.300 0.048 0.000 1.078 190 D CA -0.031 53.990 54.000 0.035 0.000 0.896 190 D CB 1.653 42.473 40.800 0.032 0.000 1.194 190 D HN -0.097 nan 8.370 nan 0.000 0.429 191 V N 3.322 123.268 119.914 0.054 0.000 2.448 191 V HA 0.320 4.439 4.120 -0.002 0.000 0.295 191 V C 0.217 176.358 176.094 0.079 0.000 1.025 191 V CA -0.766 61.584 62.300 0.082 0.000 0.859 191 V CB 1.449 33.335 31.823 0.106 0.000 0.988 191 V HN 0.327 nan 8.190 nan 0.000 0.431 192 L N 4.194 125.454 121.223 0.062 0.000 2.357 192 L HA 0.564 4.903 4.340 -0.002 0.000 0.273 192 L C 0.189 177.038 176.870 -0.035 0.000 1.080 192 L CA -0.427 54.421 54.840 0.014 0.000 0.803 192 L CB 1.101 43.159 42.059 -0.002 0.000 1.174 192 L HN 0.603 nan 8.230 nan 0.000 0.443 193 E N 3.177 123.314 120.200 -0.104 0.000 2.145 193 E HA 0.564 4.913 4.350 -0.002 0.000 0.270 193 E C -1.116 175.364 176.600 -0.200 0.000 0.906 193 E CA -0.361 55.883 56.400 -0.261 0.000 0.761 193 E CB 2.288 31.833 29.700 -0.258 0.000 1.116 193 E HN 0.383 nan 8.360 nan 0.000 0.408 194 I N 1.834 122.265 120.570 -0.232 0.000 2.509 194 I HA 0.178 4.347 4.170 -0.002 0.000 0.293 194 I C -0.525 175.462 176.117 -0.218 0.000 1.020 194 I CA -1.031 60.162 61.300 -0.178 0.000 1.088 194 I CB 1.931 39.842 38.000 -0.149 0.000 1.267 194 I HN 0.414 nan 8.210 nan 0.000 0.430 195 D N 8.120 128.409 120.400 -0.185 0.000 2.325 195 D HA 0.197 4.836 4.640 -0.002 0.000 0.251 195 D C -1.631 174.499 176.300 -0.284 0.000 1.196 195 D CA -2.288 51.583 54.000 -0.214 0.000 0.866 195 D CB 1.489 42.203 40.800 -0.143 0.000 1.101 195 D HN 0.176 nan 8.370 nan 0.000 0.476 196 P HA -0.092 nan 4.420 nan 0.000 0.220 196 P C 0.843 177.806 177.300 -0.561 0.000 1.148 196 P CA 0.726 63.410 63.100 -0.693 0.000 0.803 196 P CB 0.161 30.838 31.700 -1.706 0.000 0.782 197 A N -0.280 122.298 122.820 -0.404 0.000 2.119 197 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 197 A C 1.902 179.406 177.584 -0.133 0.000 1.152 197 A CA 1.953 53.885 52.037 -0.174 0.000 0.708 197 A CB -1.069 17.926 19.000 -0.008 0.000 0.805 197 A HN 0.390 nan 8.150 nan 0.000 0.460 198 T N -7.322 107.156 114.554 -0.125 0.000 3.028 198 T HA 0.413 4.762 4.350 -0.002 0.000 0.262 198 T C 1.460 176.123 174.700 -0.062 0.000 0.916 198 T CA 1.052 63.103 62.100 -0.080 0.000 0.873 198 T CB 0.122 68.950 68.868 -0.067 0.000 1.232 198 T HN 1.631 nan 8.240 nan 0.000 0.529 199 G N 1.589 110.348 108.800 -0.069 0.000 2.184 199 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.264 199 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.264 199 G C 0.229 175.092 174.900 -0.061 0.000 0.975 199 G CA 0.421 45.489 45.100 -0.053 0.000 0.642 199 G HN 0.786 nan 8.290 nan 0.000 0.536 200 T N 1.228 115.743 114.554 -0.066 0.000 2.888 200 T HA 0.400 4.749 4.350 -0.002 0.000 0.301 200 T C 0.784 175.442 174.700 -0.069 0.000 1.001 200 T CA 0.003 62.068 62.100 -0.059 0.000 1.147 200 T CB 1.911 70.747 68.868 -0.054 0.000 0.931 200 T HN 0.429 nan 8.240 nan 0.000 0.541 201 V N 5.690 125.570 119.914 -0.057 0.000 2.415 201 V HA 0.046 4.165 4.120 -0.002 0.000 0.267 201 V C 1.473 177.533 176.094 -0.057 0.000 1.042 201 V CA 0.000 62.264 62.300 -0.060 0.000 1.000 201 V CB 0.510 32.308 31.823 -0.043 0.000 1.015 201 V HN 0.899 nan 8.190 nan 0.000 0.478 202 V N 2.234 122.104 119.914 -0.074 0.000 3.506 202 V HA 0.564 4.683 4.120 -0.002 0.000 0.263 202 V C 0.826 176.888 176.094 -0.053 0.000 1.203 202 V CA 0.864 63.126 62.300 -0.064 0.000 1.133 202 V CB -0.139 31.639 31.823 -0.076 0.000 0.802 202 V HN 0.814 nan 8.190 nan 0.000 0.459 203 G N -0.679 108.088 108.800 -0.056 0.000 2.742 203 G HA2 0.591 4.550 3.960 -0.002 0.000 0.296 203 G HA3 0.591 4.550 3.960 -0.002 0.000 0.296 203 G C -1.779 173.109 174.900 -0.021 0.000 1.436 203 G CA -0.391 44.688 45.100 -0.034 0.000 0.928 203 G HN 0.237 nan 8.290 nan 0.000 0.520 204 V N 2.059 121.972 119.914 -0.003 0.000 2.483 204 V HA 0.480 4.599 4.120 -0.002 0.000 0.297 204 V C -0.307 175.797 176.094 0.017 0.000 1.027 204 V CA -0.573 61.731 62.300 0.008 0.000 0.855 204 V CB 1.521 33.346 31.823 0.004 0.000 0.995 204 V HN 0.667 nan 8.190 nan 0.000 0.424 205 I N 3.620 124.209 120.570 0.032 0.000 2.321 205 I HA 0.339 4.508 4.170 -0.002 0.000 0.291 205 I C -0.233 175.887 176.117 0.005 0.000 0.998 205 I CA -0.306 61.008 61.300 0.024 0.000 1.227 205 I CB 1.517 39.552 38.000 0.058 0.000 1.368 205 I HN 0.565 nan 8.210 nan 0.000 0.466 206 D N 6.428 126.814 120.400 -0.023 0.000 2.365 206 D HA 0.293 4.932 4.640 -0.002 0.000 0.237 206 D C 0.352 176.618 176.300 -0.056 0.000 1.190 206 D CA -0.207 53.774 54.000 -0.033 0.000 0.867 206 D CB 1.397 42.173 40.800 -0.040 0.000 1.050 206 D HN 0.617 nan 8.370 nan 0.000 0.491 207 A N 3.049 125.854 122.820 -0.026 0.000 2.610 207 A HA 0.133 4.452 4.320 -0.002 0.000 0.286 207 A C 1.741 179.318 177.584 -0.012 0.000 1.306 207 A CA 0.166 52.186 52.037 -0.029 0.000 0.942 207 A CB -0.381 18.623 19.000 0.008 0.000 1.112 207 A HN 0.519 nan 8.150 nan 0.000 0.527 208 S N -0.283 115.403 115.700 -0.024 0.000 2.442 208 S HA -0.092 4.377 4.470 -0.002 0.000 0.236 208 S C 1.894 176.465 174.600 -0.050 0.000 1.007 208 S CA 1.112 59.302 58.200 -0.016 0.000 0.965 208 S CB -0.413 62.776 63.200 -0.018 0.000 0.773 208 S HN 0.873 nan 8.310 nan 0.000 0.504 209 A N 1.609 124.377 122.820 -0.088 0.000 1.978 209 A HA 0.081 4.400 4.320 -0.002 0.000 0.220 209 A C 2.110 179.564 177.584 -0.217 0.000 1.170 209 A CA 1.454 53.411 52.037 -0.133 0.000 0.636 209 A CB -0.672 18.247 19.000 -0.135 0.000 0.810 209 A HN 0.488 nan 8.150 nan 0.000 0.448 210 L N -0.686 120.421 121.223 -0.193 0.000 2.044 210 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 210 L C 2.707 179.464 176.870 -0.188 0.000 1.075 210 L CA 2.284 56.972 54.840 -0.254 0.000 0.747 210 L CB -1.376 40.742 42.059 0.098 0.000 0.903 210 L HN 0.300 nan 8.230 nan 0.000 0.435 211 T N -0.486 114.085 114.554 0.028 0.000 2.653 211 T HA -0.263 4.086 4.350 -0.002 0.000 0.268 211 T C 2.068 176.667 174.700 -0.168 0.000 1.035 211 T CA 1.623 63.705 62.100 -0.029 0.000 1.154 211 T CB -0.237 68.681 68.868 0.082 0.000 0.862 211 T HN 0.266 nan 8.240 nan 0.000 0.441 212 R N 0.768 121.187 120.500 -0.135 0.000 2.120 212 R HA 0.063 4.402 4.340 -0.002 0.000 0.234 212 R C 2.771 178.971 176.300 -0.167 0.000 1.123 212 R CA 1.134 57.156 56.100 -0.129 0.000 0.975 212 R CB -0.408 29.834 30.300 -0.096 0.000 0.866 212 R HN 0.376 nan 8.270 nan 0.000 0.446 213 A N 0.848 123.530 122.820 -0.230 0.000 2.015 213 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 213 A C 2.072 179.556 177.584 -0.167 0.000 1.163 213 A CA 1.539 53.455 52.037 -0.202 0.000 0.646 213 A CB -0.130 18.674 19.000 -0.327 0.000 0.806 213 A HN 0.260 nan 8.150 nan 0.000 0.448 214 V N -4.395 115.327 119.914 -0.321 0.000 3.578 214 V HA 0.520 4.639 4.120 -0.002 0.000 0.290 214 V C 1.990 177.914 176.094 -0.283 0.000 1.376 214 V CA 0.618 62.693 62.300 -0.374 0.000 1.083 214 V CB -0.608 30.700 31.823 -0.858 0.000 0.911 214 V HN 0.386 nan 8.190 nan 0.000 0.433 215 A N 1.889 124.579 122.820 -0.216 0.000 1.978 215 A HA 0.034 4.354 4.320 -0.002 0.000 0.220 215 A C 2.210 179.739 177.584 -0.092 0.000 1.170 215 A CA 1.952 53.906 52.037 -0.137 0.000 0.636 215 A CB -1.151 17.790 19.000 -0.099 0.000 0.810 215 A HN 0.772 nan 8.150 nan 0.000 0.448 216 G N -1.554 107.195 108.800 -0.085 0.000 2.598 216 G HA2 0.019 3.978 3.960 -0.002 0.000 0.215 216 G HA3 0.019 3.978 3.960 -0.002 0.000 0.215 216 G C 1.420 176.290 174.900 -0.049 0.000 1.131 216 G CA 0.830 45.897 45.100 -0.055 0.000 0.785 216 G HN 0.656 nan 8.290 nan 0.000 0.539 217 Q N -0.776 118.982 119.800 -0.069 0.000 2.431 217 Q HA 0.210 4.549 4.340 -0.002 0.000 0.244 217 Q C 0.894 176.874 176.000 -0.034 0.000 0.880 217 Q CA -0.028 55.745 55.803 -0.050 0.000 0.954 217 Q CB 1.096 29.797 28.738 -0.062 0.000 1.105 217 Q HN 0.393 nan 8.270 nan 0.000 0.558 218 V N -0.836 119.046 119.914 -0.054 0.000 2.743 218 V HA 0.475 4.594 4.120 -0.002 0.000 0.301 218 V C 0.611 176.716 176.094 0.018 0.000 1.057 218 V CA 0.168 62.466 62.300 -0.003 0.000 1.006 218 V CB 1.534 33.353 31.823 -0.006 0.000 1.024 218 V HN 0.308 nan 8.190 nan 0.000 0.473 219 T N -1.201 113.383 114.554 0.050 0.000 3.010 219 T HA 0.204 4.553 4.350 -0.002 0.000 0.253 219 T C 0.709 175.451 174.700 0.071 0.000 0.939 219 T CA 0.166 62.295 62.100 0.049 0.000 0.910 219 T CB -0.280 68.614 68.868 0.042 0.000 1.226 219 T HN 0.709 nan 8.240 nan 0.000 0.508 220 N N 2.879 121.639 118.700 0.101 0.000 2.497 220 N HA 0.204 4.943 4.740 -0.002 0.000 0.271 220 N C -1.943 173.643 175.510 0.126 0.000 1.142 220 N CA -1.383 51.742 53.050 0.125 0.000 0.965 220 N CB 1.774 40.364 38.487 0.171 0.000 1.077 220 N HN -0.027 nan 8.380 nan 0.000 0.462 221 P HA -0.083 nan 4.420 nan 0.000 0.221 221 P C 0.427 177.820 177.300 0.155 0.000 1.145 221 P CA 1.034 64.210 63.100 0.128 0.000 0.795 221 P CB 0.378 32.154 31.700 0.125 0.000 0.775 222 E N -0.403 119.908 120.200 0.185 0.000 2.463 222 E HA 0.197 4.546 4.350 -0.002 0.000 0.193 222 E C 0.505 177.138 176.600 0.055 0.000 1.041 222 E CA -0.252 56.256 56.400 0.180 0.000 0.879 222 E CB -0.849 29.084 29.700 0.388 0.000 0.997 222 E HN -0.035 nan 8.360 nan 0.000 0.478 223 A N 1.272 124.158 122.820 0.111 0.000 3.051 223 A HA 0.358 4.677 4.320 -0.002 0.000 0.257 223 A C 0.290 178.023 177.584 0.248 0.000 1.785 223 A CA -0.117 52.033 52.037 0.188 0.000 1.420 223 A CB -1.104 18.059 19.000 0.272 0.000 1.063 223 A HN 0.160 nan 8.150 nan 0.000 0.630 224 V N -0.805 119.081 119.914 -0.046 0.000 2.834 224 V HA 0.643 4.762 4.120 -0.002 0.000 0.313 224 V C 0.312 176.206 176.094 -0.334 0.000 1.060 224 V CA -1.399 60.831 62.300 -0.116 0.000 0.989 224 V CB 1.131 32.679 31.823 -0.458 0.000 1.041 224 V HN 0.493 nan 8.190 nan 0.000 0.459 225 L N 3.463 124.541 121.223 -0.242 0.000 2.628 225 L HA 0.327 4.666 4.340 -0.002 0.000 0.274 225 L C -0.200 176.427 176.870 -0.405 0.000 1.209 225 L CA 1.368 55.871 54.840 -0.561 0.000 0.930 225 L CB -0.964 41.026 42.059 -0.116 0.000 1.183 225 L HN 1.088 nan 8.230 nan 0.000 0.492 226 N N 3.196 121.596 118.700 -0.500 0.000 2.864 226 N HA 0.593 5.332 4.740 -0.002 0.000 0.247 226 N C -1.027 174.320 175.510 -0.271 0.000 1.071 226 N CA 0.312 53.194 53.050 -0.280 0.000 1.056 226 N CB 1.347 39.688 38.487 -0.243 0.000 1.661 226 N HN 0.977 nan 8.380 nan 0.000 0.570 227 G N 1.963 110.682 108.800 -0.135 0.000 3.363 227 G HA2 0.129 4.088 3.960 -0.002 0.000 0.685 227 G HA3 0.129 4.088 3.960 -0.002 0.000 0.685 227 G C -1.458 173.427 174.900 -0.025 0.000 1.199 227 G CA -0.612 44.445 45.100 -0.072 0.000 0.946 227 G HN 0.566 nan 8.290 nan 0.000 0.558 228 I N 1.329 121.931 120.570 0.052 0.000 2.607 228 I HA 0.788 4.957 4.170 -0.002 0.000 0.290 228 I C 0.220 176.427 176.117 0.151 0.000 1.129 228 I CA -0.790 60.557 61.300 0.078 0.000 1.042 228 I CB 2.262 40.300 38.000 0.063 0.000 1.242 228 I HN 1.215 nan 8.210 nan 0.000 0.421 229 A N 5.193 128.150 122.820 0.228 0.000 2.520 229 A HA 0.850 5.169 4.320 -0.002 0.000 0.298 229 A C -1.586 176.212 177.584 0.357 0.000 1.051 229 A CA -0.537 51.687 52.037 0.313 0.000 0.690 229 A CB 1.902 21.192 19.000 0.485 0.000 1.281 229 A HN 0.359 nan 8.150 nan 0.000 0.402 230 V N 1.778 121.826 119.914 0.224 0.000 2.495 230 V HA 0.382 4.501 4.120 -0.002 0.000 0.298 230 V C 0.245 176.354 176.094 0.025 0.000 1.031 230 V CA -0.572 61.824 62.300 0.161 0.000 0.871 230 V CB 1.635 33.495 31.823 0.061 0.000 0.988 230 V HN 0.979 nan 8.190 nan 0.000 0.432 231 E N 6.361 126.519 120.200 -0.070 0.000 2.324 231 E HA 0.239 4.588 4.350 -0.002 0.000 0.271 231 E C -2.418 174.013 176.600 -0.283 0.000 1.028 231 E CA -1.619 54.462 56.400 -0.533 0.000 0.890 231 E CB 1.187 30.501 29.700 -0.645 0.000 1.004 231 E HN 0.399 nan 8.360 nan 0.000 0.431 232 P HA 0.074 nan 4.420 nan 0.000 0.269 232 P C 0.553 177.796 177.300 -0.094 0.000 1.209 232 P CA 0.765 63.810 63.100 -0.091 0.000 0.776 232 P CB 0.922 32.610 31.700 -0.020 0.000 0.876 233 G N 1.854 110.636 108.800 -0.031 0.000 3.444 233 G HA2 -0.358 3.602 3.960 -0.002 0.000 0.222 233 G HA3 -0.358 3.602 3.960 -0.002 0.000 0.222 233 G C 1.490 176.379 174.900 -0.018 0.000 1.358 233 G CA 0.787 45.875 45.100 -0.020 0.000 0.880 233 G HN 0.630 nan 8.290 nan 0.000 0.555 234 S N 0.655 116.331 115.700 -0.041 0.000 2.414 234 S HA 0.358 4.827 4.470 -0.002 0.000 0.227 234 S C 2.597 177.199 174.600 0.004 0.000 1.022 234 S CA 1.780 59.971 58.200 -0.014 0.000 0.958 234 S CB -0.120 63.073 63.200 -0.012 0.000 0.797 234 S HN 2.637 nan 8.310 nan 0.000 0.493 235 G N 1.435 110.235 108.800 -0.000 0.000 2.162 235 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.260 235 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.260 235 G C 0.141 175.054 174.900 0.022 0.000 0.976 235 G CA 0.133 45.245 45.100 0.020 0.000 0.655 235 G HN 0.628 nan 8.290 nan 0.000 0.533 236 R N -0.311 120.217 120.500 0.047 0.000 2.623 236 R HA 0.469 4.808 4.340 -0.002 0.000 0.271 236 R C 0.456 176.794 176.300 0.063 0.000 1.043 236 R CA 0.354 56.482 56.100 0.048 0.000 1.083 236 R CB 0.412 30.820 30.300 0.181 0.000 0.974 236 R HN 0.368 nan 8.270 nan 0.000 0.436 237 I N 3.578 124.009 120.570 -0.231 0.000 2.433 237 I HA 0.343 4.512 4.170 -0.002 0.000 0.292 237 I C -0.717 175.158 176.117 -0.403 0.000 1.001 237 I CA -0.470 60.731 61.300 -0.167 0.000 1.119 237 I CB 1.134 39.031 38.000 -0.172 0.000 1.289 237 I HN 0.370 nan 8.210 nan 0.000 0.438 238 F N 5.978 125.960 119.950 0.052 0.000 2.556 238 F HA 0.665 5.191 4.527 -0.002 0.000 0.314 238 F C -0.161 175.651 175.800 0.021 0.000 1.106 238 F CA -0.580 57.449 58.000 0.048 0.000 0.911 238 F CB 2.020 41.015 39.000 -0.009 0.000 1.190 238 F HN 0.178 nan 8.300 nan 0.000 0.448 239 M N 2.380 122.092 119.600 0.186 0.000 2.433 239 M HA 0.505 4.984 4.480 -0.002 0.000 0.290 239 M C -0.525 175.830 176.300 0.091 0.000 1.173 239 M CA -0.362 55.000 55.300 0.105 0.000 0.905 239 M CB 2.905 35.568 32.600 0.105 0.000 1.692 239 M HN 0.728 nan 8.290 nan 0.000 0.462 240 T N 0.552 115.025 114.554 -0.135 0.000 2.618 240 T HA 0.929 5.278 4.350 -0.002 0.000 0.286 240 T C -1.215 172.934 174.700 -0.918 0.000 1.027 240 T CA -0.406 61.496 62.100 -0.331 0.000 1.063 240 T CB 2.142 70.704 68.868 -0.510 0.000 1.440 240 T HN 0.872 nan 8.240 nan 0.000 0.505 241 G N 0.885 108.926 108.800 -1.264 0.000 2.696 241 G HA2 0.569 4.528 3.960 -0.002 0.000 0.295 241 G HA3 0.569 4.528 3.960 -0.002 0.000 0.295 241 G C -1.566 172.788 174.900 -0.910 0.000 1.398 241 G CA -0.798 43.135 45.100 -1.946 0.000 0.920 241 G HN 0.749 nan 8.290 nan 0.000 0.492 242 K N 1.189 121.223 120.400 -0.610 0.000 2.472 242 K HA 0.181 4.500 4.320 -0.002 0.000 0.280 242 K C 0.619 177.272 176.600 0.089 0.000 1.028 242 K CA 0.058 56.181 56.287 -0.274 0.000 1.045 242 K CB 0.652 32.818 32.500 -0.557 0.000 0.902 242 K HN 0.559 nan 8.250 nan 0.000 0.478 243 L N -0.645 120.724 121.223 0.243 0.000 4.625 243 L HA -0.230 4.109 4.340 -0.002 0.000 0.428 243 L C -0.181 176.955 176.870 0.442 0.000 1.129 243 L CA 0.434 55.468 54.840 0.322 0.000 0.978 243 L CB -1.662 40.578 42.059 0.301 0.000 2.043 243 L HN 0.664 nan 8.230 nan 0.000 0.847 244 W N 2.405 123.815 121.300 0.183 0.000 2.190 244 W HA 0.249 4.908 4.660 -0.002 0.000 0.330 244 W C -0.846 175.784 176.519 0.185 0.000 1.299 244 W CA -1.553 55.866 57.345 0.123 0.000 1.215 244 W CB -0.176 29.284 29.460 -0.002 0.000 1.147 244 W HN -0.148 nan 8.180 nan 0.000 0.563 245 P HA -0.041 nan 4.420 nan 0.000 0.241 245 P C 0.171 177.506 177.300 0.059 0.000 1.191 245 P CA 1.156 64.322 63.100 0.110 0.000 0.771 245 P CB 0.683 32.399 31.700 0.025 0.000 0.929 246 R N -0.205 120.282 120.500 -0.021 0.000 2.795 246 R HA 0.570 4.909 4.340 -0.002 0.000 0.275 246 R C -0.777 175.273 176.300 -0.417 0.000 0.981 246 R CA -1.112 54.790 56.100 -0.329 0.000 0.917 246 R CB 1.619 31.442 30.300 -0.795 0.000 1.202 246 R HN -0.007 nan 8.270 nan 0.000 0.469 247 L N 1.171 122.159 121.223 -0.391 0.000 2.346 247 L HA 0.636 4.975 4.340 -0.002 0.000 0.276 247 L C -1.510 175.219 176.870 -0.234 0.000 1.006 247 L CA -0.279 54.406 54.840 -0.257 0.000 0.817 247 L CB 1.135 43.116 42.059 -0.129 0.000 1.272 247 L HN 0.389 nan 8.230 nan 0.000 0.421 248 F N 2.469 122.540 119.950 0.201 0.000 2.495 248 F HA 0.489 5.015 4.527 -0.002 0.000 0.327 248 F C 0.276 176.149 175.800 0.120 0.000 1.103 248 F CA -0.539 57.565 58.000 0.174 0.000 0.949 248 F CB 1.668 40.738 39.000 0.117 0.000 1.142 248 F HN 0.525 nan 8.300 nan 0.000 0.457 249 E N 2.694 123.063 120.200 0.282 0.000 2.283 249 E HA 0.548 4.897 4.350 -0.002 0.000 0.278 249 E C -1.241 175.321 176.600 -0.062 0.000 1.027 249 E CA -0.564 55.746 56.400 -0.149 0.000 0.843 249 E CB 1.313 30.919 29.700 -0.157 0.000 1.062 249 E HN 0.539 nan 8.360 nan 0.000 0.401 250 V N 1.657 121.478 119.914 -0.156 0.000 2.914 250 V HA 0.655 4.774 4.120 -0.002 0.000 0.314 250 V C -0.695 175.349 176.094 -0.084 0.000 1.084 250 V CA -1.118 61.136 62.300 -0.076 0.000 0.963 250 V CB 1.825 33.614 31.823 -0.057 0.000 1.025 250 V HN 0.732 nan 8.190 nan 0.000 0.432 251 R N 2.760 123.246 120.500 -0.024 0.000 2.514 251 R HA 0.702 5.041 4.340 -0.002 0.000 0.301 251 R C -1.410 174.895 176.300 0.009 0.000 0.962 251 R CA -0.841 55.257 56.100 -0.003 0.000 0.882 251 R CB 1.644 31.963 30.300 0.032 0.000 1.143 251 R HN 0.913 nan 8.270 nan 0.000 0.452 252 L N 4.443 125.668 121.223 0.004 0.000 2.257 252 L HA 0.338 4.677 4.340 -0.002 0.000 0.290 252 L C -0.640 176.250 176.870 0.034 0.000 1.044 252 L CA -0.589 54.254 54.840 0.004 0.000 0.810 252 L CB 1.409 43.482 42.059 0.023 0.000 1.193 252 L HN 0.496 nan 8.230 nan 0.000 0.425 253 D N 2.920 123.342 120.400 0.037 0.000 2.303 253 D HA 0.249 4.888 4.640 -0.002 0.000 0.236 253 D C -0.156 176.171 176.300 0.046 0.000 1.068 253 D CA -0.315 53.730 54.000 0.075 0.000 0.830 253 D CB 2.681 43.592 40.800 0.184 0.000 1.109 253 D HN 0.040 nan 8.370 nan 0.000 0.496 254 V N 2.206 122.145 119.914 0.041 0.000 2.599 254 V HA 0.035 4.154 4.120 -0.002 0.000 0.300 254 V C 0.587 176.700 176.094 0.032 0.000 1.034 254 V CA -0.125 62.193 62.300 0.030 0.000 1.115 254 V CB 1.274 33.113 31.823 0.026 0.000 0.934 254 V HN 0.347 nan 8.190 nan 0.000 0.485 255 V N 5.085 125.013 119.914 0.023 0.000 2.378 255 V HA 0.482 4.601 4.120 -0.002 0.000 0.288 255 V C 0.067 176.169 176.094 0.014 0.000 1.016 255 V CA -0.575 61.738 62.300 0.021 0.000 0.840 255 V CB 1.335 33.169 31.823 0.019 0.000 0.994 255 V HN 0.914 nan 8.190 nan 0.000 0.431 256 D N 0.000 120.408 120.400 0.013 0.000 6.856 256 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 256 D CA 0.000 54.006 54.000 0.009 0.000 0.868 256 D CB 0.000 40.805 40.800 0.009 0.000 0.688 256 D HN 0.000 nan 8.370 nan 0.000 0.683