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 3fwh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEIGTGFPFD PHYVEVLGER MHYVDVGPRD GTPVLFLHGN PTSSYLWRNI DATA SEQUENCE IPHVAPSHRC IAPDLIGMGK SDKPDLDYFF DDHVRYLDAF IEALGLEEVV DATA SEQUENCE LVIHDWGSAL GFHWAKRNPE RVKGIACMEF IRPFPTWDEW PEFARETFQA DATA SEQUENCE FRTADVGREL IIDQNAFIEG ALPKYVVRPL TEVEMDHYRE PFLKPVDREP DATA SEQUENCE LWRFPNELPI AGEPANIVAL VEAYMNWLHQ SPVPKLLFWG TPGVLIPPAE DATA SEQUENCE AARLAESLPN CKTVDIGPGL HYLQEDNPDL IGSEIARWLP ALHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 E N 3.739 123.945 120.200 0.010 0.000 2.299 3 E HA 0.325 4.888 4.350 0.355 0.000 0.272 3 E C -0.184 176.423 176.600 0.011 0.000 1.043 3 E CA -0.328 56.079 56.400 0.011 0.000 0.895 3 E CB 0.247 29.954 29.700 0.011 0.000 1.011 3 E HN 0.670 nan 8.360 nan 0.000 0.432 4 I N 2.772 123.349 120.570 0.013 0.000 2.741 4 I HA -0.027 4.357 4.170 0.355 0.000 0.288 4 I C 1.241 177.361 176.117 0.005 0.000 1.192 4 I CA 0.409 61.714 61.300 0.009 0.000 1.426 4 I CB 0.334 38.340 38.000 0.010 0.000 1.367 4 I HN 0.587 nan 8.210 nan 0.000 0.563 5 G N 3.640 112.435 108.800 -0.008 0.000 2.441 5 G HA2 0.228 4.401 3.960 0.355 0.000 0.243 5 G HA3 0.228 4.401 3.960 0.355 0.000 0.243 5 G C 0.925 175.811 174.900 -0.024 0.000 1.281 5 G CA -0.076 45.014 45.100 -0.016 0.000 0.854 5 G HN 0.791 nan 8.290 nan 0.000 0.560 6 T N -0.291 114.272 114.554 0.015 0.000 3.022 6 T HA 0.315 4.878 4.350 0.355 0.000 0.250 6 T C 1.219 175.968 174.700 0.081 0.000 1.060 6 T CA 0.435 62.576 62.100 0.069 0.000 1.013 6 T CB 0.359 69.303 68.868 0.126 0.000 0.982 6 T HN 0.679 nan 8.240 nan 0.000 0.508 7 G N 0.636 109.464 108.800 0.046 0.000 2.562 7 G HA2 0.506 4.679 3.960 0.355 0.000 0.275 7 G HA3 0.506 4.679 3.960 0.355 0.000 0.275 7 G C -1.315 173.643 174.900 0.097 0.000 1.196 7 G CA -0.833 44.316 45.100 0.082 0.000 0.908 7 G HN 0.310 nan 8.290 nan 0.000 0.524 8 F N 2.003 121.943 119.950 -0.017 0.000 2.550 8 F HA 0.424 5.160 4.527 0.348 0.000 0.348 8 F C -1.789 173.977 175.800 -0.057 0.000 1.219 8 F CA -2.528 55.505 58.000 0.055 0.000 1.203 8 F CB 2.080 41.197 39.000 0.195 0.000 1.436 8 F HN 0.214 nan 8.300 nan 0.000 0.541 9 P HA 0.216 nan 4.420 nan 0.000 0.212 9 P C -1.288 175.401 177.300 -1.019 0.000 1.816 9 P CA 0.168 62.876 63.100 -0.653 0.000 0.944 9 P CB -0.529 30.829 31.700 -0.571 0.000 1.896 10 F N -0.123 119.614 119.950 -0.355 0.000 2.518 10 F HA 0.288 5.036 4.527 0.367 0.000 0.323 10 F C 0.605 176.349 175.800 -0.094 0.000 1.129 10 F CA -1.000 56.818 58.000 -0.303 0.000 0.920 10 F CB 1.214 39.873 39.000 -0.567 0.000 1.160 10 F HN -0.178 nan 8.300 nan 0.000 0.440 11 D N 4.572 125.023 120.400 0.084 0.000 2.414 11 D HA 0.149 5.003 4.640 0.355 0.000 0.242 11 D C -2.261 173.993 176.300 -0.077 0.000 1.129 11 D CA -0.978 53.015 54.000 -0.013 0.000 0.885 11 D CB 0.606 41.348 40.800 -0.096 0.000 1.198 11 D HN 0.158 nan 8.370 nan 0.000 0.437 12 P HA 0.164 nan 4.420 nan 0.000 0.279 12 P C -0.674 176.159 177.300 -0.778 0.000 1.239 12 P CA -0.093 62.906 63.100 -0.167 0.000 0.789 12 P CB 1.058 32.745 31.700 -0.022 0.000 0.933 13 H N 1.575 120.185 119.070 -0.766 0.000 2.747 13 H HA 0.433 5.201 4.556 0.353 0.000 0.371 13 H C -0.711 173.995 175.328 -1.036 0.000 1.161 13 H CA -0.175 55.327 56.048 -0.910 0.000 1.167 13 H CB 1.590 30.596 29.762 -1.259 0.000 1.732 13 H HN 0.414 nan 8.280 nan 0.000 0.544 14 Y N -0.186 120.185 120.300 0.118 0.000 2.477 14 Y HA 0.415 5.178 4.550 0.356 0.000 0.347 14 Y C -0.332 175.822 175.900 0.424 0.000 0.981 14 Y CA -0.850 57.441 58.100 0.320 0.000 1.033 14 Y CB 2.381 40.970 38.460 0.216 0.000 1.245 14 Y HN 0.314 nan 8.280 nan 0.000 0.455 15 V N 2.873 123.153 119.914 0.610 0.000 2.841 15 V HA 0.491 4.824 4.120 0.355 0.000 0.310 15 V C -1.149 175.138 176.094 0.322 0.000 1.090 15 V CA -0.719 61.815 62.300 0.390 0.000 0.930 15 V CB 1.995 33.966 31.823 0.247 0.000 1.014 15 V HN 0.723 nan 8.190 nan 0.000 0.425 16 E N 4.461 124.795 120.200 0.223 0.000 2.152 16 E HA 0.418 4.981 4.350 0.355 0.000 0.285 16 E C -1.038 175.659 176.600 0.161 0.000 1.043 16 E CA -0.023 56.487 56.400 0.184 0.000 0.839 16 E CB 1.661 31.439 29.700 0.129 0.000 1.069 16 E HN 0.449 nan 8.360 nan 0.000 0.399 17 V N 4.965 124.998 119.914 0.198 0.000 2.482 17 V HA 0.150 4.484 4.120 0.355 0.000 0.295 17 V C 0.532 176.701 176.094 0.125 0.000 1.026 17 V CA -0.734 61.665 62.300 0.164 0.000 0.856 17 V CB 0.950 32.935 31.823 0.270 0.000 1.001 17 V HN 0.724 nan 8.190 nan 0.000 0.424 18 L N 4.955 126.174 121.223 -0.008 0.000 3.660 18 L HA -0.261 4.292 4.340 0.355 0.000 0.440 18 L C 1.381 178.313 176.870 0.104 0.000 1.262 18 L CA 0.740 55.537 54.840 -0.071 0.000 0.837 18 L CB -1.708 40.059 42.059 -0.486 0.000 1.689 18 L HN 1.181 nan 8.230 nan 0.000 0.890 19 G N -1.796 107.069 108.800 0.108 0.000 2.179 19 G HA2 -0.232 3.941 3.960 0.355 0.000 0.260 19 G HA3 -0.232 3.941 3.960 0.355 0.000 0.260 19 G C 0.127 175.114 174.900 0.145 0.000 0.977 19 G CA 0.624 45.792 45.100 0.114 0.000 0.641 19 G HN 0.493 nan 8.290 nan 0.000 0.533 20 E N -0.580 119.748 120.200 0.213 0.000 2.340 20 E HA 0.470 5.033 4.350 0.355 0.000 0.273 20 E C -0.321 176.414 176.600 0.225 0.000 0.891 20 E CA -1.026 55.495 56.400 0.202 0.000 0.757 20 E CB 1.665 31.491 29.700 0.210 0.000 1.231 20 E HN 0.310 nan 8.360 nan 0.000 0.439 21 R N 1.906 122.521 120.500 0.191 0.000 2.298 21 R HA 0.373 4.926 4.340 0.355 0.000 0.310 21 R C -0.278 176.212 176.300 0.317 0.000 1.068 21 R CA -0.024 56.224 56.100 0.248 0.000 0.957 21 R CB 0.542 30.946 30.300 0.173 0.000 1.003 21 R HN 0.435 nan 8.270 nan 0.000 0.454 22 M N 3.639 123.485 119.600 0.411 0.000 2.268 22 M HA 0.208 4.901 4.480 0.355 0.000 0.344 22 M C -0.240 176.401 176.300 0.568 0.000 1.106 22 M CA -0.657 54.901 55.300 0.429 0.000 1.010 22 M CB 1.666 34.508 32.600 0.403 0.000 1.649 22 M HN 0.544 nan 8.290 nan 0.000 0.443 23 H N 3.930 123.238 119.070 0.396 0.000 2.511 23 H HA 0.424 5.190 4.556 0.350 0.000 0.346 23 H C -1.867 173.681 175.328 0.367 0.000 1.128 23 H CA -0.057 56.163 56.048 0.287 0.000 1.342 23 H CB 0.892 30.771 29.762 0.196 0.000 1.470 23 H HN 0.694 nan 8.280 nan 0.000 0.546 24 Y N 0.929 120.834 120.300 -0.658 0.000 2.581 24 Y HA 0.395 5.155 4.550 0.350 0.000 0.337 24 Y C -1.747 173.931 175.900 -0.371 0.000 1.108 24 Y CA -1.262 56.606 58.100 -0.387 0.000 1.033 24 Y CB 0.050 38.564 38.460 0.090 0.000 1.318 24 Y HN 0.229 nan 8.280 nan 0.000 0.459 25 V N 2.554 122.425 119.914 -0.073 0.000 2.583 25 V HA 0.334 4.667 4.120 0.355 0.000 0.287 25 V C -0.718 175.394 176.094 0.029 0.000 1.051 25 V CA 0.240 62.514 62.300 -0.042 0.000 1.010 25 V CB 1.134 32.834 31.823 -0.204 0.000 0.988 25 V HN 0.787 nan 8.190 nan 0.000 0.478 26 D N 3.233 123.594 120.400 -0.066 0.000 2.375 26 D HA 0.469 5.322 4.640 0.355 0.000 0.241 26 D C -0.849 175.400 176.300 -0.086 0.000 1.361 26 D CA -0.123 53.803 54.000 -0.124 0.000 0.995 26 D CB 1.673 42.268 40.800 -0.341 0.000 1.312 26 D HN 0.454 nan 8.370 nan 0.000 0.576 27 V N 0.281 120.194 119.914 -0.002 0.000 3.102 27 V HA 1.084 5.417 4.120 0.355 0.000 0.312 27 V C 0.565 176.685 176.094 0.043 0.000 1.135 27 V CA 0.044 62.371 62.300 0.046 0.000 1.022 27 V CB 1.212 33.099 31.823 0.106 0.000 1.056 27 V HN 0.847 nan 8.190 nan 0.000 0.436 28 G N 1.267 110.094 108.800 0.045 0.000 2.710 28 G HA2 0.023 4.196 3.960 0.355 0.000 0.668 28 G HA3 0.023 4.196 3.960 0.355 0.000 0.668 28 G C -3.007 171.905 174.900 0.020 0.000 1.320 28 G CA -0.316 44.808 45.100 0.041 0.000 0.860 28 G HN 1.009 nan 8.290 nan 0.000 0.538 29 P HA 0.253 nan 4.420 nan 0.000 0.269 29 P C 0.409 177.704 177.300 -0.009 0.000 1.215 29 P CA -0.180 62.912 63.100 -0.014 0.000 0.780 29 P CB 0.688 32.362 31.700 -0.043 0.000 0.898 30 R N 1.502 121.996 120.500 -0.009 0.000 2.254 30 R HA 0.015 4.569 4.340 0.355 0.000 0.195 30 R C 0.756 177.053 176.300 -0.005 0.000 0.957 30 R CA 0.789 56.886 56.100 -0.004 0.000 1.024 30 R CB -0.479 29.820 30.300 -0.002 0.000 0.952 30 R HN 0.588 nan 8.270 nan 0.000 0.484 31 D N -0.196 120.196 120.400 -0.014 0.000 2.427 31 D HA 0.140 4.993 4.640 0.355 0.000 0.224 31 D C 0.656 176.952 176.300 -0.007 0.000 1.157 31 D CA -0.067 53.927 54.000 -0.010 0.000 0.828 31 D CB 0.234 41.024 40.800 -0.017 0.000 0.974 31 D HN 0.098 nan 8.370 nan 0.000 0.498 32 G N -0.909 107.888 108.800 -0.005 0.000 3.166 32 G HA2 0.452 4.625 3.960 0.355 0.000 0.267 32 G HA3 0.452 4.625 3.960 0.355 0.000 0.267 32 G C -0.975 173.961 174.900 0.061 0.000 1.256 32 G CA -0.624 44.484 45.100 0.014 0.000 0.859 32 G HN 0.021 nan 8.290 nan 0.000 0.590 33 T N 3.157 117.776 114.554 0.109 0.000 2.743 33 T HA 0.525 5.088 4.350 0.355 0.000 0.293 33 T C -2.237 172.549 174.700 0.143 0.000 0.945 33 T CA -0.614 61.561 62.100 0.125 0.000 1.030 33 T CB 1.631 70.586 68.868 0.145 0.000 0.912 33 T HN 0.337 nan 8.240 nan 0.000 0.483 34 P HA 0.347 nan 4.420 nan 0.000 0.276 34 P C -0.971 176.345 177.300 0.026 0.000 1.244 34 P CA -0.528 62.615 63.100 0.071 0.000 0.801 34 P CB 0.849 32.567 31.700 0.029 0.000 1.006 35 V N 3.023 122.947 119.914 0.016 0.000 2.347 35 V HA 0.214 4.548 4.120 0.355 0.000 0.280 35 V C 0.259 176.237 176.094 -0.194 0.000 1.021 35 V CA -0.603 61.608 62.300 -0.149 0.000 0.847 35 V CB 0.929 32.646 31.823 -0.178 0.000 0.990 35 V HN 0.393 nan 8.190 nan 0.000 0.444 36 L N 6.464 127.505 121.223 -0.304 0.000 2.280 36 L HA 0.638 5.191 4.340 0.355 0.000 0.287 36 L C -0.956 175.660 176.870 -0.424 0.000 1.023 36 L CA 0.165 54.871 54.840 -0.222 0.000 0.819 36 L CB 0.682 42.620 42.059 -0.202 0.000 1.212 36 L HN 0.432 nan 8.230 nan 0.000 0.420 37 F N 6.021 125.753 119.950 -0.363 0.000 2.404 37 F HA 0.526 5.247 4.527 0.323 0.000 0.354 37 F C -0.275 175.323 175.800 -0.337 0.000 1.122 37 F CA -0.452 57.124 58.000 -0.707 0.000 1.080 37 F CB 1.113 39.380 39.000 -1.222 0.000 1.131 37 F HN 0.220 nan 8.300 nan 0.000 0.471 38 L N 4.573 125.824 121.223 0.047 0.000 2.342 38 L HA 0.397 4.950 4.340 0.355 0.000 0.276 38 L C -0.158 177.096 176.870 0.639 0.000 0.997 38 L CA -1.030 53.971 54.840 0.267 0.000 0.838 38 L CB 1.101 43.198 42.059 0.063 0.000 1.224 38 L HN 0.683 nan 8.230 nan 0.000 0.416 39 H N 1.216 120.712 119.070 0.711 0.000 2.581 39 H HA 0.763 5.534 4.556 0.358 0.000 0.369 39 H C 0.258 175.785 175.328 0.331 0.000 1.351 39 H CA -0.059 56.303 56.048 0.523 0.000 1.434 39 H CB 1.048 31.037 29.762 0.378 0.000 1.558 39 H HN 0.522 nan 8.280 nan 0.000 0.608 40 G N -0.449 108.588 108.800 0.394 0.000 3.252 40 G HA2 0.179 4.352 3.960 0.355 0.000 0.181 40 G HA3 0.179 4.352 3.960 0.355 0.000 0.181 40 G C -0.854 174.222 174.900 0.293 0.000 1.187 40 G CA -0.979 44.236 45.100 0.191 0.000 0.886 40 G HN 0.776 nan 8.290 nan 0.000 0.615 41 N N 1.200 119.973 118.700 0.121 0.000 2.438 41 N HA 0.497 5.451 4.740 0.355 0.000 0.282 41 N C -2.333 173.300 175.510 0.206 0.000 1.037 41 N CA -2.058 51.013 53.050 0.035 0.000 0.942 41 N CB 2.155 40.511 38.487 -0.218 0.000 1.136 41 N HN 0.077 nan 8.380 nan 0.000 0.481 42 P HA 0.184 nan 4.420 nan 0.000 0.239 42 P C -0.510 176.903 177.300 0.187 0.000 1.880 42 P CA -0.244 62.867 63.100 0.018 0.000 1.088 42 P CB -0.067 31.563 31.700 -0.117 0.000 1.721 43 T N -2.423 112.285 114.554 0.257 0.000 2.906 43 T HA 0.741 5.304 4.350 0.355 0.000 0.283 43 T C 0.393 175.034 174.700 -0.098 0.000 1.098 43 T CA -0.414 61.821 62.100 0.226 0.000 0.960 43 T CB 0.864 69.884 68.868 0.254 0.000 1.776 43 T HN 0.256 nan 8.240 nan 0.000 0.594 44 S N -1.207 114.290 115.700 -0.339 0.000 2.724 44 S HA 0.371 5.054 4.470 0.355 0.000 0.278 44 S C 1.224 175.692 174.600 -0.221 0.000 1.190 44 S CA 0.012 57.773 58.200 -0.731 0.000 0.860 44 S CB 0.560 63.618 63.200 -0.236 0.000 1.206 44 S HN 1.306 nan 8.310 nan 0.000 0.507 45 S N -0.104 115.647 115.700 0.084 0.000 2.465 45 S HA -0.172 4.511 4.470 0.355 0.000 0.241 45 S C 1.476 176.261 174.600 0.309 0.000 1.000 45 S CA 1.293 59.715 58.200 0.370 0.000 0.964 45 S CB -1.161 62.298 63.200 0.432 0.000 0.763 45 S HN 0.778 nan 8.310 nan 0.000 0.512 46 Y N 1.933 122.162 120.300 -0.117 0.000 2.241 46 Y HA -0.103 4.654 4.550 0.346 0.000 0.286 46 Y C 2.043 177.913 175.900 -0.050 0.000 1.166 46 Y CA 1.350 59.328 58.100 -0.203 0.000 1.203 46 Y CB -0.503 37.606 38.460 -0.584 0.000 0.977 46 Y HN 0.350 nan 8.280 nan 0.000 0.529 47 L N -0.993 120.211 121.223 -0.031 0.000 2.191 47 L HA -0.172 4.381 4.340 0.355 0.000 0.212 47 L C 1.161 177.815 176.870 -0.359 0.000 1.103 47 L CA 1.733 56.458 54.840 -0.192 0.000 0.769 47 L CB -0.669 41.211 42.059 -0.298 0.000 0.908 47 L HN 0.352 nan 8.230 nan 0.000 0.438 48 W N -0.295 121.005 121.300 -0.001 0.000 3.278 48 W HA 0.152 4.928 4.660 0.192 0.000 0.308 48 W C 2.247 178.655 176.519 -0.184 0.000 1.253 48 W CA -0.041 57.236 57.345 -0.112 0.000 1.759 48 W CB -0.069 29.262 29.460 -0.216 0.000 1.093 48 W HN 0.101 nan 8.180 nan 0.000 0.648 49 R N 0.609 121.133 120.500 0.039 0.000 2.127 49 R HA -0.126 4.427 4.340 0.355 0.000 0.238 49 R C 0.921 177.280 176.300 0.099 0.000 1.134 49 R CA 1.548 57.705 56.100 0.094 0.000 0.975 49 R CB -0.640 29.689 30.300 0.049 0.000 0.865 49 R HN 0.136 nan 8.270 nan 0.000 0.447 50 N N 0.096 118.815 118.700 0.032 0.000 2.280 50 N HA 0.158 5.111 4.740 0.355 0.000 0.192 50 N C 1.397 176.997 175.510 0.149 0.000 1.109 50 N CA 0.371 53.461 53.050 0.066 0.000 0.855 50 N CB 0.485 38.984 38.487 0.019 0.000 0.974 50 N HN 0.324 nan 8.380 nan 0.000 0.482 51 I N 0.209 120.862 120.570 0.139 0.000 2.729 51 I HA 0.046 4.429 4.170 0.355 0.000 0.256 51 I C 1.892 178.095 176.117 0.143 0.000 1.115 51 I CA 0.247 61.656 61.300 0.181 0.000 1.446 51 I CB 0.173 38.319 38.000 0.244 0.000 1.176 51 I HN -0.097 nan 8.210 nan 0.000 0.446 52 I N 1.648 122.173 120.570 -0.075 0.000 2.185 52 I HA -0.247 4.136 4.170 0.355 0.000 0.246 52 I C -0.595 175.547 176.117 0.041 0.000 1.088 52 I CA 1.886 63.066 61.300 -0.200 0.000 1.347 52 I CB -1.452 36.253 38.000 -0.493 0.000 1.041 52 I HN 0.170 nan 8.210 nan 0.000 0.415 53 P HA -0.147 nan 4.420 nan 0.000 0.222 53 P C 1.361 178.649 177.300 -0.020 0.000 1.147 53 P CA 1.368 64.492 63.100 0.040 0.000 0.790 53 P CB -0.185 31.499 31.700 -0.026 0.000 0.780 54 H N -1.524 117.586 119.070 0.066 0.000 2.462 54 H HA 0.029 4.798 4.556 0.355 0.000 0.292 54 H C 1.628 177.020 175.328 0.107 0.000 1.049 54 H CA 1.102 57.197 56.048 0.078 0.000 1.334 54 H CB -0.059 29.750 29.762 0.079 0.000 1.404 54 H HN 0.048 nan 8.280 nan 0.000 0.544 55 V N 0.373 120.434 119.914 0.244 0.000 2.795 55 V HA 0.023 4.356 4.120 0.355 0.000 0.243 55 V C 2.722 178.943 176.094 0.211 0.000 1.069 55 V CA 0.954 63.398 62.300 0.241 0.000 1.089 55 V CB -0.537 31.471 31.823 0.310 0.000 0.756 55 V HN 0.345 nan 8.190 nan 0.000 0.471 56 A N 0.986 123.899 122.820 0.155 0.000 1.997 56 A HA -0.173 4.360 4.320 0.355 0.000 0.221 56 A C 0.444 178.087 177.584 0.097 0.000 1.172 56 A CA 2.251 54.361 52.037 0.120 0.000 0.645 56 A CB -1.851 17.205 19.000 0.094 0.000 0.813 56 A HN 0.528 nan 8.150 nan 0.000 0.454 57 P HA -0.138 nan 4.420 nan 0.000 0.216 57 P C 1.688 179.019 177.300 0.052 0.000 1.150 57 P CA 2.045 65.179 63.100 0.057 0.000 0.837 57 P CB -0.045 31.686 31.700 0.051 0.000 0.786 58 S N -4.014 111.748 115.700 0.103 0.000 2.506 58 S HA 0.119 4.802 4.470 0.355 0.000 0.219 58 S C 0.404 174.912 174.600 -0.152 0.000 1.031 58 S CA -0.110 58.115 58.200 0.043 0.000 0.911 58 S CB -0.432 62.890 63.200 0.203 0.000 0.812 58 S HN 0.126 nan 8.310 nan 0.000 0.497 59 H N 0.546 119.643 119.070 0.045 0.000 2.930 59 H HA 0.553 5.323 4.556 0.357 0.000 0.371 59 H C -0.674 174.689 175.328 0.058 0.000 1.169 59 H CA -0.791 55.284 56.048 0.046 0.000 1.157 59 H CB 1.303 31.099 29.762 0.057 0.000 1.789 59 H HN 0.114 nan 8.280 nan 0.000 0.547 60 R N 1.483 122.067 120.500 0.140 0.000 2.570 60 R HA 0.229 4.782 4.340 0.355 0.000 0.277 60 R C -1.026 175.369 176.300 0.158 0.000 1.039 60 R CA 0.177 56.342 56.100 0.109 0.000 1.065 60 R CB 0.022 30.363 30.300 0.068 0.000 0.964 60 R HN 0.572 nan 8.270 nan 0.000 0.428 61 C N 6.481 125.866 119.300 0.142 0.000 2.319 61 C HA 0.507 5.180 4.460 0.355 0.000 0.323 61 C C -0.576 174.489 174.990 0.125 0.000 1.277 61 C CA -0.977 58.166 59.018 0.208 0.000 1.517 61 C CB 0.498 28.289 27.740 0.085 0.000 2.206 61 C HN 0.595 nan 8.230 nan 0.000 0.486 62 I N 3.408 124.098 120.570 0.198 0.000 2.389 62 I HA 0.550 4.933 4.170 0.355 0.000 0.288 62 I C 0.302 176.541 176.117 0.204 0.000 0.999 62 I CA -0.512 60.899 61.300 0.185 0.000 1.129 62 I CB 1.051 39.142 38.000 0.151 0.000 1.288 62 I HN 0.783 nan 8.210 nan 0.000 0.444 63 A N 9.421 132.337 122.820 0.159 0.000 2.646 63 A HA 0.727 5.260 4.320 0.355 0.000 0.312 63 A C -2.685 175.004 177.584 0.175 0.000 1.245 63 A CA -1.206 50.915 52.037 0.140 0.000 0.755 63 A CB 0.794 19.815 19.000 0.035 0.000 1.132 63 A HN 0.385 nan 8.150 nan 0.000 0.458 64 P HA 0.296 nan 4.420 nan 0.000 0.277 64 P C -1.059 176.354 177.300 0.190 0.000 1.240 64 P CA -0.071 62.978 63.100 -0.086 0.000 0.798 64 P CB 1.113 32.335 31.700 -0.796 0.000 0.979 65 D N 1.875 122.425 120.400 0.249 0.000 2.280 65 D HA 0.252 5.105 4.640 0.355 0.000 0.243 65 D C 0.621 177.123 176.300 0.337 0.000 1.129 65 D CA -0.193 54.052 54.000 0.407 0.000 0.848 65 D CB 0.474 41.479 40.800 0.342 0.000 1.107 65 D HN 0.239 nan 8.370 nan 0.000 0.471 66 L N 1.925 123.434 121.223 0.475 0.000 2.499 66 L HA -0.001 4.552 4.340 0.355 0.000 0.281 66 L C 1.012 178.075 176.870 0.322 0.000 1.234 66 L CA -0.483 54.543 54.840 0.309 0.000 0.839 66 L CB 0.179 42.398 42.059 0.267 0.000 1.104 66 L HN 0.318 nan 8.230 nan 0.000 0.500 67 I N 1.993 122.721 120.570 0.263 0.000 2.845 67 I HA 0.068 4.451 4.170 0.355 0.000 0.296 67 I C 1.181 177.441 176.117 0.238 0.000 1.216 67 I CA 1.601 62.960 61.300 0.099 0.000 1.438 67 I CB 0.513 38.296 38.000 -0.361 0.000 1.342 67 I HN 0.771 nan 8.210 nan 0.000 0.577 68 G N 5.693 114.593 108.800 0.167 0.000 2.184 68 G HA2 -0.203 3.970 3.960 0.355 0.000 0.264 68 G HA3 -0.203 3.970 3.960 0.355 0.000 0.264 68 G C 0.193 175.124 174.900 0.052 0.000 0.975 68 G CA 0.522 45.646 45.100 0.040 0.000 0.642 68 G HN 0.525 nan 8.290 nan 0.000 0.536 69 M N -0.636 119.052 119.600 0.146 0.000 2.690 69 M HA 0.637 5.330 4.480 0.355 0.000 0.302 69 M C 1.270 177.599 176.300 0.048 0.000 1.234 69 M CA 0.170 55.579 55.300 0.182 0.000 0.853 69 M CB 0.925 33.773 32.600 0.413 0.000 1.748 69 M HN 1.429 nan 8.290 nan 0.000 0.469 70 G N 2.223 110.975 108.800 -0.079 0.000 2.611 70 G HA2 -0.315 3.859 3.960 0.355 0.000 0.301 70 G HA3 -0.315 3.859 3.960 0.355 0.000 0.301 70 G C 0.288 175.109 174.900 -0.132 0.000 1.233 70 G CA 0.611 45.646 45.100 -0.109 0.000 0.993 70 G HN 0.763 nan 8.290 nan 0.000 0.553 71 K N 0.762 121.119 120.400 -0.072 0.000 2.374 71 K HA 0.352 4.885 4.320 0.355 0.000 0.196 71 K C 1.054 177.725 176.600 0.119 0.000 1.023 71 K CA 0.360 56.601 56.287 -0.077 0.000 1.103 71 K CB 0.363 32.651 32.500 -0.353 0.000 0.848 71 K HN 0.303 nan 8.250 nan 0.000 0.528 72 S N 1.587 117.390 115.700 0.171 0.000 2.600 72 S HA 0.034 4.717 4.470 0.355 0.000 0.265 72 S C 0.116 174.786 174.600 0.118 0.000 1.325 72 S CA -0.477 57.848 58.200 0.207 0.000 1.002 72 S CB 0.585 63.915 63.200 0.216 0.000 0.921 72 S HN 0.124 nan 8.310 nan 0.000 0.554 73 D N 1.287 121.760 120.400 0.122 0.000 2.362 73 D HA 0.168 5.021 4.640 0.355 0.000 0.238 73 D C 0.021 176.358 176.300 0.062 0.000 1.212 73 D CA 0.408 54.453 54.000 0.074 0.000 0.902 73 D CB 0.357 41.204 40.800 0.079 0.000 1.180 73 D HN 0.361 nan 8.370 nan 0.000 0.445 74 K N 1.418 121.853 120.400 0.060 0.000 3.084 74 K HA 0.234 4.768 4.320 0.355 0.000 0.172 74 K C -2.265 174.408 176.600 0.123 0.000 1.078 74 K CA -1.225 55.126 56.287 0.108 0.000 0.875 74 K CB 1.359 33.895 32.500 0.061 0.000 1.064 74 K HN 0.301 nan 8.250 nan 0.000 0.597 75 P HA -0.137 nan 4.420 nan 0.000 0.268 75 P C -0.428 176.891 177.300 0.032 0.000 1.189 75 P CA 0.157 63.264 63.100 0.012 0.000 0.771 75 P CB 0.653 32.311 31.700 -0.070 0.000 0.822 76 D N 1.959 122.362 120.400 0.004 0.000 2.508 76 D HA 0.226 5.079 4.640 0.355 0.000 0.224 76 D C -0.130 176.120 176.300 -0.083 0.000 1.171 76 D CA 0.029 54.038 54.000 0.015 0.000 1.006 76 D CB -0.810 39.999 40.800 0.016 0.000 1.073 76 D HN 0.216 nan 8.370 nan 0.000 0.513 77 L N 1.280 122.348 121.223 -0.259 0.000 2.331 77 L HA 0.368 4.921 4.340 0.355 0.000 0.268 77 L C 1.417 178.116 176.870 -0.286 0.000 1.015 77 L CA -1.034 53.532 54.840 -0.458 0.000 0.807 77 L CB 1.183 42.599 42.059 -1.071 0.000 1.293 77 L HN 0.028 nan 8.230 nan 0.000 0.451 78 D N -0.437 119.838 120.400 -0.207 0.000 2.224 78 D HA -0.115 4.738 4.640 0.355 0.000 0.205 78 D C 0.018 176.183 176.300 -0.226 0.000 0.965 78 D CA 1.060 54.953 54.000 -0.177 0.000 0.852 78 D CB 0.101 40.814 40.800 -0.145 0.000 0.947 78 D HN 0.430 nan 8.370 nan 0.000 0.494 79 Y N -1.627 118.523 120.300 -0.249 0.000 3.689 79 Y HA -0.249 4.514 4.550 0.354 0.000 0.221 79 Y C 0.137 175.823 175.900 -0.357 0.000 1.247 79 Y CA -0.405 57.478 58.100 -0.362 0.000 1.671 79 Y CB -2.786 35.463 38.460 -0.352 0.000 1.521 79 Y HN -0.106 nan 8.280 nan 0.000 0.632 80 F N -0.338 119.570 119.950 -0.070 0.000 2.539 80 F HA 0.051 4.790 4.527 0.352 0.000 0.340 80 F C 1.713 177.551 175.800 0.064 0.000 1.185 80 F CA 0.421 58.415 58.000 -0.010 0.000 1.333 80 F CB 0.001 39.019 39.000 0.029 0.000 1.152 80 F HN 0.054 nan 8.300 nan 0.000 0.602 81 F N 1.480 121.551 119.950 0.202 0.000 2.115 81 F HA -0.297 4.426 4.527 0.327 0.000 0.300 81 F C 2.072 178.033 175.800 0.268 0.000 1.092 81 F CA 2.050 60.188 58.000 0.231 0.000 1.245 81 F CB -0.374 38.755 39.000 0.215 0.000 0.995 81 F HN 0.444 nan 8.300 nan 0.000 0.481 82 D N 0.318 120.859 120.400 0.235 0.000 2.149 82 D HA -0.186 4.667 4.640 0.355 0.000 0.198 82 D C 1.935 178.260 176.300 0.042 0.000 0.990 82 D CA 1.542 55.597 54.000 0.091 0.000 0.839 82 D CB -0.522 40.335 40.800 0.096 0.000 0.948 82 D HN 0.395 nan 8.370 nan 0.000 0.460 83 D N -0.098 120.340 120.400 0.064 0.000 2.097 83 D HA -0.135 4.718 4.640 0.355 0.000 0.195 83 D C 1.986 178.302 176.300 0.027 0.000 0.989 83 D CA 0.848 54.855 54.000 0.012 0.000 0.827 83 D CB -0.341 40.371 40.800 -0.146 0.000 0.966 83 D HN 0.418 nan 8.370 nan 0.000 0.456 84 H N 0.418 119.515 119.070 0.046 0.000 2.387 84 H HA -0.058 4.734 4.556 0.393 0.000 0.299 84 H C 2.427 177.757 175.328 0.004 0.000 1.099 84 H CA 0.583 56.663 56.048 0.054 0.000 1.315 84 H CB -0.224 29.569 29.762 0.051 0.000 1.380 84 H HN 0.019 nan 8.280 nan 0.000 0.513 85 V N 1.242 121.124 119.914 -0.054 0.000 2.287 85 V HA -0.270 4.063 4.120 0.355 0.000 0.248 85 V C 2.623 178.766 176.094 0.081 0.000 1.053 85 V CA 1.723 64.008 62.300 -0.025 0.000 1.027 85 V CB -0.395 31.387 31.823 -0.068 0.000 0.646 85 V HN 0.349 nan 8.190 nan 0.000 0.447 86 R N -1.331 119.204 120.500 0.057 0.000 2.083 86 R HA -0.188 4.365 4.340 0.355 0.000 0.237 86 R C 2.326 178.596 176.300 -0.049 0.000 1.137 86 R CA 2.160 58.254 56.100 -0.010 0.000 0.951 86 R CB -0.525 29.727 30.300 -0.080 0.000 0.851 86 R HN 0.519 nan 8.270 nan 0.000 0.434 87 Y N 0.330 120.660 120.300 0.050 0.000 2.200 87 Y HA -0.196 4.566 4.550 0.352 0.000 0.290 87 Y C 2.209 178.187 175.900 0.130 0.000 1.137 87 Y CA 1.133 59.284 58.100 0.085 0.000 1.163 87 Y CB -0.288 38.217 38.460 0.075 0.000 0.988 87 Y HN 0.034 nan 8.280 nan 0.000 0.518 88 L N 0.033 121.400 121.223 0.240 0.000 2.093 88 L HA -0.164 4.389 4.340 0.355 0.000 0.208 88 L C 1.648 178.616 176.870 0.164 0.000 1.085 88 L CA 1.803 56.748 54.840 0.174 0.000 0.755 88 L CB -0.714 41.403 42.059 0.098 0.000 0.904 88 L HN 0.054 nan 8.230 nan 0.000 0.435 89 D N -0.006 120.491 120.400 0.162 0.000 2.123 89 D HA -0.181 4.672 4.640 0.355 0.000 0.196 89 D C 2.189 178.571 176.300 0.137 0.000 0.992 89 D CA 1.618 55.735 54.000 0.195 0.000 0.833 89 D CB -0.176 40.733 40.800 0.182 0.000 0.954 89 D HN 0.496 nan 8.370 nan 0.000 0.455 90 A N -0.023 122.852 122.820 0.091 0.000 1.930 90 A HA -0.118 4.415 4.320 0.355 0.000 0.217 90 A C 2.100 179.728 177.584 0.072 0.000 1.175 90 A CA 0.814 52.879 52.037 0.047 0.000 0.627 90 A CB -0.921 18.062 19.000 -0.028 0.000 0.815 90 A HN 0.269 nan 8.150 nan 0.000 0.443 91 F N 0.821 120.767 119.950 -0.007 0.000 2.095 91 F HA -0.197 4.556 4.527 0.376 0.000 0.298 91 F C 1.944 177.682 175.800 -0.104 0.000 1.104 91 F CA 1.967 59.939 58.000 -0.046 0.000 1.232 91 F CB -0.236 38.746 39.000 -0.030 0.000 0.987 91 F HN 0.183 nan 8.300 nan 0.000 0.475 92 I N 0.242 120.801 120.570 -0.018 0.000 2.226 92 I HA -0.262 4.121 4.170 0.355 0.000 0.245 92 I C 2.266 178.295 176.117 -0.147 0.000 1.100 92 I CA 1.303 62.516 61.300 -0.146 0.000 1.374 92 I CB -0.510 37.402 38.000 -0.146 0.000 1.057 92 I HN 0.162 nan 8.210 nan 0.000 0.413 93 E N 0.857 121.027 120.200 -0.050 0.000 2.107 93 E HA -0.129 4.434 4.350 0.355 0.000 0.191 93 E C 2.310 178.851 176.600 -0.100 0.000 0.982 93 E CA 1.272 57.651 56.400 -0.034 0.000 0.809 93 E CB -0.337 29.372 29.700 0.014 0.000 0.756 93 E HN 0.482 nan 8.360 nan 0.000 0.459 94 A N 0.787 123.513 122.820 -0.156 0.000 1.972 94 A HA -0.132 4.401 4.320 0.355 0.000 0.219 94 A C 2.021 179.470 177.584 -0.225 0.000 1.169 94 A CA 1.003 52.940 52.037 -0.167 0.000 0.635 94 A CB -0.346 18.555 19.000 -0.165 0.000 0.810 94 A HN 0.153 nan 8.150 nan 0.000 0.446 95 L N -0.845 120.157 121.223 -0.367 0.000 2.599 95 L HA 0.220 4.773 4.340 0.355 0.000 0.230 95 L C 1.697 178.457 176.870 -0.184 0.000 1.141 95 L CA 1.035 55.672 54.840 -0.338 0.000 0.877 95 L CB -0.641 41.092 42.059 -0.544 0.000 1.009 95 L HN 0.586 nan 8.230 nan 0.000 0.447 96 G N -0.203 108.517 108.800 -0.133 0.000 2.198 96 G HA2 -0.281 3.892 3.960 0.355 0.000 0.260 96 G HA3 -0.281 3.892 3.960 0.355 0.000 0.260 96 G C 0.329 175.200 174.900 -0.049 0.000 1.025 96 G CA 0.053 45.113 45.100 -0.067 0.000 0.769 96 G HN 0.281 nan 8.290 nan 0.000 0.507 97 L N -0.359 120.826 121.223 -0.064 0.000 2.416 97 L HA 0.335 4.888 4.340 0.355 0.000 0.272 97 L C 1.267 178.163 176.870 0.043 0.000 1.161 97 L CA -0.295 54.529 54.840 -0.027 0.000 0.845 97 L CB 0.473 42.489 42.059 -0.072 0.000 1.119 97 L HN 0.158 nan 8.230 nan 0.000 0.464 98 E N 2.068 122.302 120.200 0.056 0.000 2.587 98 E HA 0.072 4.635 4.350 0.355 0.000 0.260 98 E C 0.082 176.761 176.600 0.131 0.000 0.928 98 E CA -0.034 56.415 56.400 0.081 0.000 1.084 98 E CB 0.043 29.770 29.700 0.044 0.000 2.100 98 E HN 0.630 nan 8.360 nan 0.000 0.551 99 E N 2.157 122.418 120.200 0.103 0.000 2.283 99 E HA 0.367 4.930 4.350 0.355 0.000 0.271 99 E C 0.043 176.706 176.600 0.104 0.000 1.031 99 E CA -0.724 55.753 56.400 0.128 0.000 0.868 99 E CB 1.716 31.482 29.700 0.110 0.000 1.094 99 E HN 0.044 nan 8.360 nan 0.000 0.401 100 V N -1.253 118.729 119.914 0.112 0.000 3.159 100 V HA 0.661 4.994 4.120 0.355 0.000 0.308 100 V C -0.760 175.355 176.094 0.034 0.000 1.190 100 V CA -1.081 61.244 62.300 0.042 0.000 1.037 100 V CB 1.790 33.591 31.823 -0.038 0.000 1.060 100 V HN 0.467 nan 8.190 nan 0.000 0.437 101 V N 2.868 122.766 119.914 -0.027 0.000 2.435 101 V HA 0.522 4.855 4.120 0.355 0.000 0.290 101 V C -0.074 175.952 176.094 -0.114 0.000 1.030 101 V CA -0.465 61.807 62.300 -0.046 0.000 0.881 101 V CB 1.345 33.114 31.823 -0.091 0.000 0.983 101 V HN 0.778 nan 8.190 nan 0.000 0.445 102 L N 4.943 126.123 121.223 -0.071 0.000 2.307 102 L HA 0.642 5.195 4.340 0.355 0.000 0.282 102 L C -0.669 176.058 176.870 -0.238 0.000 1.051 102 L CA -0.676 54.057 54.840 -0.179 0.000 0.804 102 L CB 1.849 43.840 42.059 -0.112 0.000 1.197 102 L HN 0.352 nan 8.230 nan 0.000 0.431 103 V N 5.025 124.667 119.914 -0.453 0.000 2.409 103 V HA 0.500 4.833 4.120 0.355 0.000 0.290 103 V C -0.205 175.686 176.094 -0.340 0.000 1.017 103 V CA -0.398 61.606 62.300 -0.492 0.000 0.841 103 V CB 1.589 32.826 31.823 -0.976 0.000 1.003 103 V HN 0.609 nan 8.190 nan 0.000 0.426 104 I N 1.069 121.611 120.570 -0.047 0.000 2.769 104 I HA 0.701 5.084 4.170 0.355 0.000 0.298 104 I C -1.226 175.100 176.117 0.349 0.000 1.128 104 I CA -0.556 60.808 61.300 0.107 0.000 1.031 104 I CB 2.704 40.600 38.000 -0.173 0.000 1.235 104 I HN 0.710 nan 8.210 nan 0.000 0.423 105 H N 3.080 122.321 119.070 0.285 0.000 2.865 105 H HA 0.264 4.984 4.556 0.273 0.000 0.362 105 H C -0.489 174.932 175.328 0.155 0.000 1.114 105 H CA 0.281 56.458 56.048 0.214 0.000 1.208 105 H CB 2.138 32.008 29.762 0.180 0.000 1.727 105 H HN 1.053 nan 8.280 nan 0.000 0.534 106 D N 2.328 122.586 120.400 -0.237 0.000 3.608 106 D HA -0.343 4.510 4.640 0.355 0.000 0.152 106 D C 0.718 176.882 176.300 -0.227 0.000 0.971 106 D CA 2.514 56.338 54.000 -0.294 0.000 1.072 106 D CB -0.998 39.566 40.800 -0.393 0.000 0.507 106 D HN 0.660 nan 8.370 nan 0.000 0.520 107 W N 0.254 121.463 121.300 -0.153 0.000 2.465 107 W HA 0.160 4.995 4.660 0.291 0.000 0.268 107 W C 2.506 179.030 176.519 0.007 0.000 1.242 107 W CA 0.764 58.028 57.345 -0.135 0.000 1.248 107 W CB -0.521 28.544 29.460 -0.658 0.000 1.118 107 W HN 0.420 nan 8.180 nan 0.000 0.587 108 G N -0.055 108.840 108.800 0.158 0.000 2.432 108 G HA2 -0.316 3.857 3.960 0.355 0.000 0.219 108 G HA3 -0.316 3.857 3.960 0.355 0.000 0.219 108 G C 1.585 176.538 174.900 0.088 0.000 1.135 108 G CA 1.487 46.672 45.100 0.142 0.000 0.767 108 G HN 0.322 nan 8.290 nan 0.000 0.550 109 S N 1.081 116.810 115.700 0.048 0.000 2.387 109 S HA 0.212 4.895 4.470 0.355 0.000 0.226 109 S C 2.626 177.190 174.600 -0.059 0.000 1.026 109 S CA 1.367 59.481 58.200 -0.143 0.000 0.972 109 S CB -0.447 62.742 63.200 -0.018 0.000 0.814 109 S HN 0.544 nan 8.310 nan 0.000 0.477 110 A N 2.183 125.115 122.820 0.187 0.000 1.877 110 A HA 0.102 4.635 4.320 0.355 0.000 0.216 110 A C 2.349 180.255 177.584 0.536 0.000 1.186 110 A CA 1.538 53.795 52.037 0.366 0.000 0.620 110 A CB -0.964 18.247 19.000 0.351 0.000 0.822 110 A HN 0.545 nan 8.150 nan 0.000 0.443 111 L N -0.802 120.776 121.223 0.592 0.000 2.017 111 L HA -0.131 4.422 4.340 0.355 0.000 0.208 111 L C 2.873 179.915 176.870 0.288 0.000 1.073 111 L CA 1.242 56.374 54.840 0.486 0.000 0.745 111 L CB -0.813 41.427 42.059 0.301 0.000 0.894 111 L HN 0.494 nan 8.230 nan 0.000 0.432 112 G N -0.567 108.278 108.800 0.075 0.000 2.404 112 G HA2 -0.246 3.927 3.960 0.355 0.000 0.215 112 G HA3 -0.246 3.927 3.960 0.355 0.000 0.215 112 G C 1.329 176.229 174.900 -0.001 0.000 1.174 112 G CA 0.424 45.503 45.100 -0.036 0.000 0.780 112 G HN 0.159 nan 8.290 nan 0.000 0.537 113 F N 0.420 120.287 119.950 -0.139 0.000 2.186 113 F HA 0.038 4.799 4.527 0.391 0.000 0.299 113 F C 2.389 178.069 175.800 -0.199 0.000 1.090 113 F CA 1.086 58.889 58.000 -0.328 0.000 1.307 113 F CB -0.934 37.485 39.000 -0.968 0.000 1.019 113 F HN 0.259 nan 8.300 nan 0.000 0.489 114 H N -1.734 117.380 119.070 0.072 0.000 2.353 114 H HA -0.237 4.528 4.556 0.350 0.000 0.300 114 H C 2.089 177.506 175.328 0.148 0.000 1.090 114 H CA 1.986 58.189 56.048 0.258 0.000 1.327 114 H CB -0.618 29.460 29.762 0.526 0.000 1.383 114 H HN 0.327 nan 8.280 nan 0.000 0.508 115 W N 0.901 122.176 121.300 -0.042 0.000 2.381 115 W HA -0.112 4.766 4.660 0.364 0.000 0.301 115 W C 2.618 178.996 176.519 -0.235 0.000 1.205 115 W CA 2.409 59.665 57.345 -0.148 0.000 1.285 115 W CB -0.554 28.874 29.460 -0.053 0.000 1.133 115 W HN 0.283 nan 8.180 nan 0.000 0.521 116 A N 0.606 123.418 122.820 -0.014 0.000 1.883 116 A HA -0.255 4.278 4.320 0.355 0.000 0.217 116 A C 2.131 179.143 177.584 -0.954 0.000 1.186 116 A CA 2.001 53.845 52.037 -0.322 0.000 0.624 116 A CB -1.047 17.880 19.000 -0.122 0.000 0.822 116 A HN 0.250 nan 8.150 nan 0.000 0.444 117 K N 0.064 119.814 120.400 -1.084 0.000 2.103 117 K HA -0.142 4.391 4.320 0.355 0.000 0.207 117 K C 1.994 178.149 176.600 -0.742 0.000 1.048 117 K CA 1.621 57.150 56.287 -1.263 0.000 0.930 117 K CB -0.226 31.945 32.500 -0.548 0.000 0.716 117 K HN 0.526 nan 8.250 nan 0.000 0.444 118 R N -0.097 120.040 120.500 -0.605 0.000 2.240 118 R HA 0.089 4.643 4.340 0.355 0.000 0.203 118 R C 0.367 176.337 176.300 -0.550 0.000 1.011 118 R CA 0.476 56.272 56.100 -0.507 0.000 1.007 118 R CB 0.171 30.161 30.300 -0.517 0.000 0.911 118 R HN 0.159 nan 8.270 nan 0.000 0.468 119 N N 0.424 118.702 118.700 -0.704 0.000 2.646 119 N HA 0.109 5.062 4.740 0.355 0.000 0.303 119 N C -2.303 172.940 175.510 -0.444 0.000 1.921 119 N CA -0.822 51.808 53.050 -0.700 0.000 0.872 119 N CB 1.533 39.209 38.487 -1.352 0.000 1.327 119 N HN 0.040 nan 8.380 nan 0.000 0.492 120 P HA -0.075 nan 4.420 nan 0.000 0.221 120 P C 0.876 178.209 177.300 0.054 0.000 1.150 120 P CA 1.157 64.245 63.100 -0.020 0.000 0.800 120 P CB 0.558 32.360 31.700 0.171 0.000 0.787 121 E N -0.109 120.081 120.200 -0.018 0.000 2.482 121 E HA -0.042 4.521 4.350 0.355 0.000 0.196 121 E C 1.636 178.244 176.600 0.014 0.000 1.047 121 E CA 0.447 56.849 56.400 0.005 0.000 0.869 121 E CB -0.268 29.416 29.700 -0.027 0.000 0.836 121 E HN 0.389 nan 8.360 nan 0.000 0.520 122 R N 0.051 120.553 120.500 0.003 0.000 2.393 122 R HA 0.174 4.727 4.340 0.355 0.000 0.244 122 R C -0.079 176.339 176.300 0.197 0.000 0.920 122 R CA -0.022 56.132 56.100 0.091 0.000 1.076 122 R CB 0.969 31.328 30.300 0.099 0.000 1.119 122 R HN -0.155 nan 8.270 nan 0.000 0.524 123 V N 1.687 121.708 119.914 0.179 0.000 2.378 123 V HA 0.184 4.517 4.120 0.355 0.000 0.288 123 V C 0.563 176.754 176.094 0.162 0.000 1.016 123 V CA -0.545 61.887 62.300 0.220 0.000 0.840 123 V CB 1.733 33.725 31.823 0.282 0.000 0.994 123 V HN 0.095 nan 8.190 nan 0.000 0.431 124 K N 2.967 123.431 120.400 0.106 0.000 2.367 124 K HA 0.379 4.912 4.320 0.355 0.000 0.194 124 K C 0.680 177.277 176.600 -0.004 0.000 1.027 124 K CA 0.446 56.759 56.287 0.043 0.000 1.075 124 K CB 1.344 33.842 32.500 -0.003 0.000 0.845 124 K HN 0.823 nan 8.250 nan 0.000 0.529 125 G N 0.884 109.720 108.800 0.059 0.000 2.519 125 G HA2 0.473 4.646 3.960 0.355 0.000 0.292 125 G HA3 0.473 4.646 3.960 0.355 0.000 0.292 125 G C -1.685 173.395 174.900 0.299 0.000 1.507 125 G CA -0.816 44.366 45.100 0.138 0.000 0.806 125 G HN 0.008 nan 8.290 nan 0.000 0.523 126 I N 1.000 121.831 120.570 0.435 0.000 2.500 126 I HA 0.567 4.950 4.170 0.355 0.000 0.286 126 I C 0.283 176.491 176.117 0.152 0.000 1.063 126 I CA -0.909 60.546 61.300 0.258 0.000 1.062 126 I CB 2.076 40.202 38.000 0.211 0.000 1.223 126 I HN 0.714 nan 8.210 nan 0.000 0.435 127 A N 5.929 128.757 122.820 0.014 0.000 2.274 127 A HA 0.782 5.315 4.320 0.355 0.000 0.309 127 A C -0.249 177.333 177.584 -0.004 0.000 1.226 127 A CA -0.404 51.545 52.037 -0.147 0.000 0.853 127 A CB 0.614 19.509 19.000 -0.174 0.000 1.146 127 A HN 0.928 nan 8.150 nan 0.000 0.518 128 C N 1.787 121.136 119.300 0.081 0.000 3.080 128 C HA 0.964 5.637 4.460 0.355 0.000 0.307 128 C C -0.644 174.560 174.990 0.358 0.000 1.311 128 C CA -0.875 58.241 59.018 0.163 0.000 1.533 128 C CB 1.055 28.823 27.740 0.047 0.000 1.970 128 C HN 1.225 nan 8.230 nan 0.000 0.467 129 M N 0.056 119.916 119.600 0.433 0.000 2.373 129 M HA 0.505 5.198 4.480 0.355 0.000 0.290 129 M C -0.790 175.771 176.300 0.435 0.000 1.143 129 M CA -0.009 55.544 55.300 0.423 0.000 0.949 129 M CB 1.698 34.479 32.600 0.301 0.000 1.756 129 M HN 0.844 nan 8.290 nan 0.000 0.494 130 E N 2.184 122.564 120.200 0.300 0.000 2.210 130 E HA -0.187 4.376 4.350 0.355 0.000 0.201 130 E C -1.395 175.322 176.600 0.195 0.000 1.339 130 E CA 1.177 57.677 56.400 0.168 0.000 0.699 130 E CB -1.579 28.174 29.700 0.088 0.000 1.126 130 E HN 0.630 nan 8.360 nan 0.000 0.355 131 F N -1.771 118.273 119.950 0.156 0.000 2.450 131 F HA 0.662 5.386 4.527 0.329 0.000 0.328 131 F C 0.660 176.534 175.800 0.123 0.000 1.068 131 F CA -1.483 56.614 58.000 0.162 0.000 1.007 131 F CB 0.715 39.909 39.000 0.324 0.000 1.251 131 F HN -0.065 nan 8.300 nan 0.000 0.492 132 I N 3.491 124.273 120.570 0.353 0.000 2.371 132 I HA 0.333 4.716 4.170 0.355 0.000 0.290 132 I C 0.063 176.380 176.117 0.335 0.000 1.028 132 I CA -0.450 60.949 61.300 0.165 0.000 1.345 132 I CB 0.634 38.555 38.000 -0.131 0.000 1.407 132 I HN 0.750 nan 8.210 nan 0.000 0.501 133 R N 6.096 126.630 120.500 0.057 0.000 2.888 133 R HA 0.699 5.252 4.340 0.355 0.000 0.264 133 R C -3.146 173.005 176.300 -0.248 0.000 1.045 133 R CA -2.182 53.870 56.100 -0.081 0.000 0.962 133 R CB 1.009 31.191 30.300 -0.197 0.000 1.210 133 R HN 0.109 nan 8.270 nan 0.000 0.479 134 P HA 0.144 nan 4.420 nan 0.000 0.271 134 P C -1.190 175.845 177.300 -0.441 0.000 1.218 134 P CA -0.092 62.876 63.100 -0.221 0.000 0.780 134 P CB 0.204 31.797 31.700 -0.177 0.000 0.901 135 F N 3.448 123.319 119.950 -0.133 0.000 2.311 135 F HA 0.315 5.049 4.527 0.345 0.000 0.371 135 F C -1.497 174.200 175.800 -0.172 0.000 1.083 135 F CA -1.859 56.060 58.000 -0.134 0.000 1.113 135 F CB 1.362 40.297 39.000 -0.108 0.000 1.349 135 F HN 0.292 nan 8.300 nan 0.000 0.470 136 P HA -0.054 nan 4.420 nan 0.000 0.219 136 P C 0.323 177.592 177.300 -0.052 0.000 1.150 136 P CA 1.166 64.230 63.100 -0.061 0.000 0.814 136 P CB 0.200 31.860 31.700 -0.066 0.000 0.787 137 T N -6.841 107.699 114.554 -0.024 0.000 2.887 137 T HA 0.260 4.823 4.350 0.355 0.000 0.292 137 T C 0.054 174.752 174.700 -0.003 0.000 1.087 137 T CA -0.805 61.291 62.100 -0.007 0.000 1.009 137 T CB 0.351 69.253 68.868 0.056 0.000 1.203 137 T HN -0.072 nan 8.240 nan 0.000 0.518 138 W N 0.324 121.653 121.300 0.047 0.000 2.392 138 W HA 0.015 4.888 4.660 0.355 0.000 0.279 138 W C 2.075 178.644 176.519 0.083 0.000 1.225 138 W CA 1.296 58.666 57.345 0.041 0.000 1.233 138 W CB -0.226 29.225 29.460 -0.016 0.000 1.122 138 W HN 0.976 nan 8.180 nan 0.000 0.561 139 D N 0.475 121.027 120.400 0.254 0.000 2.182 139 D HA -0.271 4.582 4.640 0.355 0.000 0.201 139 D C 1.851 178.235 176.300 0.140 0.000 0.986 139 D CA 1.641 55.738 54.000 0.161 0.000 0.847 139 D CB -0.000 40.859 40.800 0.099 0.000 0.942 139 D HN 0.088 nan 8.370 nan 0.000 0.467 140 E N -0.610 119.692 120.200 0.170 0.000 2.299 140 E HA -0.022 4.541 4.350 0.355 0.000 0.193 140 E C -0.045 176.745 176.600 0.316 0.000 0.998 140 E CA -0.046 56.469 56.400 0.191 0.000 0.851 140 E CB -0.199 29.603 29.700 0.171 0.000 0.795 140 E HN 0.365 nan 8.360 nan 0.000 0.492 141 W N 2.722 124.041 121.300 0.033 0.000 2.190 141 W HA 0.171 5.036 4.660 0.343 0.000 0.330 141 W C -2.215 174.169 176.519 -0.226 0.000 1.299 141 W CA -2.263 54.928 57.345 -0.256 0.000 1.215 141 W CB 0.515 29.788 29.460 -0.312 0.000 1.147 141 W HN -0.025 nan 8.180 nan 0.000 0.563 142 P HA -0.102 nan 4.420 nan 0.000 0.264 142 P C 0.472 177.386 177.300 -0.643 0.000 1.193 142 P CA 0.747 63.344 63.100 -0.839 0.000 0.763 142 P CB 0.682 31.570 31.700 -1.354 0.000 0.810 143 E N 2.668 122.610 120.200 -0.430 0.000 2.085 143 E HA -0.204 4.359 4.350 0.355 0.000 0.194 143 E C 1.422 177.957 176.600 -0.108 0.000 0.994 143 E CA 1.278 57.585 56.400 -0.156 0.000 0.801 143 E CB -0.335 29.329 29.700 -0.060 0.000 0.743 143 E HN 0.517 nan 8.360 nan 0.000 0.453 144 F N -0.403 119.566 119.950 0.031 0.000 2.269 144 F HA 0.059 4.795 4.527 0.349 0.000 0.301 144 F C 1.809 177.678 175.800 0.114 0.000 1.082 144 F CA 0.780 58.814 58.000 0.057 0.000 1.360 144 F CB -0.630 38.400 39.000 0.051 0.000 1.041 144 F HN -0.025 nan 8.300 nan 0.000 0.512 145 A N 0.409 123.326 122.820 0.161 0.000 2.387 145 A HA 0.233 4.766 4.320 0.355 0.000 0.234 145 A C 2.248 180.156 177.584 0.541 0.000 1.253 145 A CA -0.024 52.268 52.037 0.425 0.000 0.894 145 A CB -0.666 18.502 19.000 0.280 0.000 0.963 145 A HN 0.404 nan 8.150 nan 0.000 0.508 146 R N 0.577 121.287 120.500 0.350 0.000 2.057 146 R HA -0.130 4.423 4.340 0.355 0.000 0.229 146 R C 1.884 178.159 176.300 -0.043 0.000 1.136 146 R CA 1.772 58.033 56.100 0.270 0.000 0.952 146 R CB -0.347 30.064 30.300 0.184 0.000 0.848 146 R HN 0.576 nan 8.270 nan 0.000 0.430 147 E N -0.294 119.877 120.200 -0.049 0.000 2.085 147 E HA -0.173 4.390 4.350 0.355 0.000 0.194 147 E C 1.559 178.050 176.600 -0.183 0.000 0.994 147 E CA 2.024 58.342 56.400 -0.136 0.000 0.801 147 E CB -0.023 29.630 29.700 -0.080 0.000 0.743 147 E HN 0.380 nan 8.360 nan 0.000 0.453 148 T N 0.161 114.628 114.554 -0.146 0.000 2.652 148 T HA -0.173 4.390 4.350 0.355 0.000 0.267 148 T C 1.415 175.649 174.700 -0.777 0.000 1.039 148 T CA 1.660 63.485 62.100 -0.458 0.000 1.153 148 T CB -0.422 68.243 68.868 -0.337 0.000 0.863 148 T HN 0.179 nan 8.240 nan 0.000 0.428 149 F N 1.404 121.123 119.950 -0.384 0.000 2.325 149 F HA 0.050 4.785 4.527 0.347 0.000 0.299 149 F C 2.673 178.380 175.800 -0.155 0.000 1.090 149 F CA 0.601 58.470 58.000 -0.217 0.000 1.392 149 F CB -0.461 38.492 39.000 -0.077 0.000 1.053 149 F HN 0.172 nan 8.300 nan 0.000 0.521 150 Q N -0.220 119.417 119.800 -0.273 0.000 2.124 150 Q HA -0.157 4.396 4.340 0.355 0.000 0.202 150 Q C 2.487 178.394 176.000 -0.155 0.000 0.977 150 Q CA 1.437 56.997 55.803 -0.404 0.000 0.850 150 Q CB -0.371 27.955 28.738 -0.688 0.000 0.901 150 Q HN 0.428 nan 8.270 nan 0.000 0.429 151 A N 0.256 122.984 122.820 -0.153 0.000 1.929 151 A HA -0.127 4.406 4.320 0.355 0.000 0.216 151 A C 1.656 179.328 177.584 0.147 0.000 1.176 151 A CA 0.827 52.842 52.037 -0.037 0.000 0.628 151 A CB -0.510 18.441 19.000 -0.082 0.000 0.816 151 A HN 0.268 nan 8.150 nan 0.000 0.444 152 F N 0.248 120.169 119.950 -0.048 0.000 2.161 152 F HA -0.070 4.668 4.527 0.352 0.000 0.300 152 F C 1.751 177.578 175.800 0.045 0.000 1.089 152 F CA 0.880 58.873 58.000 -0.013 0.000 1.282 152 F CB -0.629 38.273 39.000 -0.162 0.000 1.010 152 F HN 0.141 nan 8.300 nan 0.000 0.485 153 R N 0.516 121.153 120.500 0.227 0.000 4.464 153 R HA 0.156 4.709 4.340 0.355 0.000 0.229 153 R C -0.093 176.308 176.300 0.167 0.000 1.916 153 R CA 0.136 56.320 56.100 0.140 0.000 1.601 153 R CB -0.633 29.773 30.300 0.176 0.000 1.315 153 R HN 0.197 nan 8.270 nan 0.000 0.725 154 T N -5.344 109.369 114.554 0.264 0.000 2.883 154 T HA 0.489 5.052 4.350 0.355 0.000 0.301 154 T C 0.718 175.679 174.700 0.434 0.000 1.158 154 T CA -0.738 61.524 62.100 0.270 0.000 1.007 154 T CB 2.050 71.020 68.868 0.169 0.000 1.186 154 T HN 0.004 nan 8.240 nan 0.000 0.499 155 A N 0.797 123.801 122.820 0.307 0.000 2.072 155 A HA 0.145 4.678 4.320 0.355 0.000 0.216 155 A C 1.608 179.215 177.584 0.037 0.000 1.156 155 A CA 1.427 53.591 52.037 0.212 0.000 0.701 155 A CB -0.662 18.427 19.000 0.148 0.000 0.816 155 A HN 0.931 nan 8.150 nan 0.000 0.458 156 D N -0.912 119.528 120.400 0.066 0.000 2.845 156 D HA -0.006 4.847 4.640 0.355 0.000 0.272 156 D C 1.650 177.969 176.300 0.031 0.000 1.275 156 D CA 1.077 55.086 54.000 0.015 0.000 1.029 156 D CB -1.023 39.788 40.800 0.018 0.000 1.131 156 D HN 0.028 nan 8.370 nan 0.000 0.423 157 V N 1.251 121.205 119.914 0.067 0.000 2.407 157 V HA -0.067 4.266 4.120 0.355 0.000 0.248 157 V C 2.601 178.776 176.094 0.135 0.000 1.055 157 V CA 2.232 64.577 62.300 0.076 0.000 1.049 157 V CB -1.119 30.744 31.823 0.067 0.000 0.662 157 V HN 0.495 nan 8.190 nan 0.000 0.455 158 G N -0.367 108.572 108.800 0.231 0.000 2.408 158 G HA2 -0.205 3.968 3.960 0.355 0.000 0.217 158 G HA3 -0.205 3.968 3.960 0.355 0.000 0.217 158 G C 1.757 176.830 174.900 0.288 0.000 1.150 158 G CA 0.513 45.845 45.100 0.386 0.000 0.776 158 G HN 0.437 nan 8.290 nan 0.000 0.542 159 R N 0.124 120.624 120.500 0.000 0.000 2.092 159 R HA 0.017 4.571 4.340 0.355 0.000 0.231 159 R C 2.420 178.642 176.300 -0.129 0.000 1.119 159 R CA 1.127 57.036 56.100 -0.318 0.000 0.970 159 R CB -0.329 29.623 30.300 -0.581 0.000 0.864 159 R HN 0.515 nan 8.270 nan 0.000 0.440 160 E N 1.272 121.438 120.200 -0.057 0.000 2.058 160 E HA -0.218 4.345 4.350 0.355 0.000 0.194 160 E C 1.947 178.550 176.600 0.004 0.000 0.997 160 E CA 1.217 57.601 56.400 -0.027 0.000 0.801 160 E CB -0.012 29.685 29.700 -0.006 0.000 0.746 160 E HN 0.266 nan 8.360 nan 0.000 0.450 161 L N 0.321 121.576 121.223 0.053 0.000 2.005 161 L HA -0.163 4.390 4.340 0.355 0.000 0.207 161 L C 2.604 179.489 176.870 0.025 0.000 1.072 161 L CA 1.041 55.928 54.840 0.078 0.000 0.744 161 L CB -0.264 41.917 42.059 0.202 0.000 0.895 161 L HN 0.242 nan 8.230 nan 0.000 0.433 162 I N -0.787 119.779 120.570 -0.007 0.000 2.339 162 I HA -0.202 4.181 4.170 0.355 0.000 0.245 162 I C 2.251 178.338 176.117 -0.049 0.000 1.096 162 I CA 1.162 62.424 61.300 -0.065 0.000 1.408 162 I CB 0.057 38.012 38.000 -0.076 0.000 1.092 162 I HN 0.138 nan 8.210 nan 0.000 0.423 163 I N 0.308 120.842 120.570 -0.060 0.000 2.429 163 I HA -0.165 4.218 4.170 0.355 0.000 0.247 163 I C 1.846 177.929 176.117 -0.055 0.000 1.099 163 I CA 1.029 62.282 61.300 -0.077 0.000 1.422 163 I CB -0.281 37.639 38.000 -0.134 0.000 1.112 163 I HN 0.144 nan 8.210 nan 0.000 0.430 164 D N 0.499 120.867 120.400 -0.053 0.000 2.162 164 D HA -0.118 4.735 4.640 0.355 0.000 0.203 164 D C 1.877 178.165 176.300 -0.019 0.000 0.967 164 D CA 1.178 55.156 54.000 -0.037 0.000 0.840 164 D CB -0.066 40.712 40.800 -0.038 0.000 0.972 164 D HN 0.414 nan 8.370 nan 0.000 0.482 165 Q N -0.263 119.530 119.800 -0.012 0.000 2.247 165 Q HA 0.100 4.653 4.340 0.355 0.000 0.211 165 Q C -0.191 175.810 176.000 0.002 0.000 0.861 165 Q CA -0.230 55.572 55.803 -0.001 0.000 0.949 165 Q CB 0.597 29.340 28.738 0.008 0.000 1.115 165 Q HN -0.016 nan 8.270 nan 0.000 0.507 166 N N 0.096 118.792 118.700 -0.006 0.000 2.735 166 N HA -0.240 4.713 4.740 0.355 0.000 0.248 166 N C 0.369 175.882 175.510 0.004 0.000 1.083 166 N CA 0.667 53.714 53.050 -0.005 0.000 0.703 166 N CB -0.949 37.545 38.487 0.013 0.000 1.005 166 N HN 0.447 nan 8.380 nan 0.000 0.550 167 A N -0.999 121.821 122.820 0.001 0.000 2.019 167 A HA -0.053 4.480 4.320 0.355 0.000 0.219 167 A C 1.915 179.496 177.584 -0.005 0.000 1.164 167 A CA 1.276 53.323 52.037 0.016 0.000 0.644 167 A CB -0.507 18.543 19.000 0.085 0.000 0.805 167 A HN 0.378 nan 8.150 nan 0.000 0.449 168 F N 0.105 119.983 119.950 -0.121 0.000 2.206 168 F HA -0.071 4.676 4.527 0.366 0.000 0.298 168 F C 2.087 177.850 175.800 -0.062 0.000 1.090 168 F CA 0.971 58.912 58.000 -0.098 0.000 1.323 168 F CB 0.056 38.938 39.000 -0.197 0.000 1.028 168 F HN 0.123 nan 8.300 nan 0.000 0.492 169 I N -0.413 120.230 120.570 0.121 0.000 2.277 169 I HA -0.138 4.245 4.170 0.355 0.000 0.243 169 I C 2.033 178.161 176.117 0.018 0.000 1.094 169 I CA 1.156 62.492 61.300 0.059 0.000 1.393 169 I CB -1.033 37.009 38.000 0.070 0.000 1.078 169 I HN 0.084 nan 8.210 nan 0.000 0.417 170 E N 0.446 120.655 120.200 0.014 0.000 2.299 170 E HA 0.017 4.580 4.350 0.355 0.000 0.193 170 E C 1.875 178.458 176.600 -0.028 0.000 0.998 170 E CA 0.802 57.201 56.400 -0.002 0.000 0.851 170 E CB 0.210 29.913 29.700 0.005 0.000 0.795 170 E HN 0.509 nan 8.360 nan 0.000 0.492 171 G N 0.660 109.434 108.800 -0.043 0.000 2.710 171 G HA2 0.176 4.349 3.960 0.355 0.000 0.215 171 G HA3 0.176 4.349 3.960 0.355 0.000 0.215 171 G C 1.577 176.373 174.900 -0.174 0.000 1.345 171 G CA 0.505 45.554 45.100 -0.084 0.000 0.812 171 G HN 0.277 nan 8.290 nan 0.000 0.606 172 A N 0.344 123.041 122.820 -0.205 0.000 1.902 172 A HA 0.113 4.646 4.320 0.355 0.000 0.217 172 A C 2.374 179.818 177.584 -0.233 0.000 1.181 172 A CA 1.820 53.628 52.037 -0.381 0.000 0.623 172 A CB -0.571 18.209 19.000 -0.367 0.000 0.818 172 A HN 0.527 nan 8.150 nan 0.000 0.443 173 L N 0.794 121.994 121.223 -0.038 0.000 1.970 173 L HA -0.078 4.475 4.340 0.355 0.000 0.212 173 L C -0.700 176.078 176.870 -0.154 0.000 1.071 173 L CA 2.859 57.603 54.840 -0.160 0.000 0.751 173 L CB -1.203 40.666 42.059 -0.315 0.000 0.889 173 L HN 0.231 nan 8.230 nan 0.000 0.432 174 P HA -0.167 nan 4.420 nan 0.000 0.222 174 P C 1.366 178.630 177.300 -0.060 0.000 1.153 174 P CA 1.350 64.409 63.100 -0.069 0.000 0.798 174 P CB -0.114 31.556 31.700 -0.050 0.000 0.796 175 K N -0.435 119.858 120.400 -0.177 0.000 2.147 175 K HA -0.136 4.397 4.320 0.355 0.000 0.205 175 K C 0.698 177.267 176.600 -0.051 0.000 1.049 175 K CA 1.190 57.343 56.287 -0.223 0.000 0.936 175 K CB -0.197 32.023 32.500 -0.467 0.000 0.722 175 K HN 0.085 nan 8.250 nan 0.000 0.446 176 Y N 0.072 120.496 120.300 0.207 0.000 2.683 176 Y HA 0.252 5.010 4.550 0.347 0.000 0.297 176 Y C -0.486 175.604 175.900 0.316 0.000 1.147 176 Y CA -0.896 57.364 58.100 0.268 0.000 1.274 176 Y CB 0.302 38.984 38.460 0.371 0.000 1.143 176 Y HN -0.280 nan 8.280 nan 0.000 0.527 177 V N -0.156 119.939 119.914 0.301 0.000 2.495 177 V HA 0.202 4.536 4.120 0.355 0.000 0.298 177 V C 0.933 177.094 176.094 0.110 0.000 1.031 177 V CA -0.664 61.754 62.300 0.197 0.000 0.871 177 V CB 1.968 33.872 31.823 0.135 0.000 0.988 177 V HN 0.051 nan 8.190 nan 0.000 0.432 178 V N 4.064 124.027 119.914 0.081 0.000 2.270 178 V HA -0.092 4.242 4.120 0.355 0.000 0.245 178 V C 1.420 177.534 176.094 0.032 0.000 1.043 178 V CA 1.548 63.875 62.300 0.044 0.000 1.014 178 V CB -0.556 31.284 31.823 0.028 0.000 0.645 178 V HN 1.021 nan 8.190 nan 0.000 0.447 179 R N 2.105 122.626 120.500 0.034 0.000 2.679 179 R HA 0.248 4.801 4.340 0.355 0.000 0.269 179 R C -2.668 173.652 176.300 0.033 0.000 1.076 179 R CA -1.299 54.818 56.100 0.028 0.000 1.160 179 R CB -0.917 29.399 30.300 0.026 0.000 1.054 179 R HN 0.154 nan 8.270 nan 0.000 0.507 180 P HA 0.092 nan 4.420 nan 0.000 0.276 180 P C -0.585 176.741 177.300 0.042 0.000 1.243 180 P CA -0.172 62.946 63.100 0.029 0.000 0.768 180 P CB 0.588 32.302 31.700 0.023 0.000 0.856 181 L N 2.549 123.802 121.223 0.050 0.000 2.426 181 L HA 0.207 4.760 4.340 0.355 0.000 0.271 181 L C 1.568 178.481 176.870 0.072 0.000 1.169 181 L CA -0.093 54.794 54.840 0.077 0.000 0.836 181 L CB 0.146 42.263 42.059 0.096 0.000 1.112 181 L HN 0.439 nan 8.230 nan 0.000 0.465 182 T N -2.108 112.498 114.554 0.086 0.000 2.847 182 T HA 0.099 4.662 4.350 0.355 0.000 0.279 182 T C 0.892 175.637 174.700 0.075 0.000 0.984 182 T CA -0.642 61.501 62.100 0.071 0.000 0.988 182 T CB 1.425 70.336 68.868 0.072 0.000 1.040 182 T HN 0.713 nan 8.240 nan 0.000 0.528 183 E N -0.204 120.027 120.200 0.052 0.000 2.085 183 E HA -0.133 4.430 4.350 0.355 0.000 0.194 183 E C 2.051 178.676 176.600 0.041 0.000 0.994 183 E CA 1.160 57.582 56.400 0.038 0.000 0.801 183 E CB -0.176 29.536 29.700 0.020 0.000 0.743 183 E HN 0.552 nan 8.360 nan 0.000 0.453 184 V N 1.164 121.113 119.914 0.059 0.000 2.343 184 V HA -0.259 4.075 4.120 0.355 0.000 0.247 184 V C 2.054 178.236 176.094 0.147 0.000 1.051 184 V CA 2.081 64.429 62.300 0.080 0.000 1.036 184 V CB -0.465 31.425 31.823 0.112 0.000 0.654 184 V HN 0.276 nan 8.190 nan 0.000 0.451 185 E N -0.619 119.688 120.200 0.177 0.000 2.051 185 E HA -0.206 4.357 4.350 0.355 0.000 0.192 185 E C 2.324 179.014 176.600 0.150 0.000 0.991 185 E CA 1.341 57.872 56.400 0.219 0.000 0.799 185 E CB -0.207 29.659 29.700 0.277 0.000 0.748 185 E HN 0.373 nan 8.360 nan 0.000 0.449 186 M N 1.024 120.717 119.600 0.155 0.000 2.149 186 M HA -0.167 4.526 4.480 0.355 0.000 0.261 186 M C 1.502 177.835 176.300 0.055 0.000 1.064 186 M CA 1.333 56.720 55.300 0.145 0.000 1.102 186 M CB -0.716 31.936 32.600 0.086 0.000 1.369 186 M HN 0.029 nan 8.290 nan 0.000 0.408 187 D N -0.822 119.561 120.400 -0.028 0.000 2.144 187 D HA -0.140 4.713 4.640 0.355 0.000 0.200 187 D C 2.008 178.160 176.300 -0.247 0.000 0.978 187 D CA 1.019 54.945 54.000 -0.122 0.000 0.833 187 D CB -0.353 40.356 40.800 -0.153 0.000 0.961 187 D HN 0.437 nan 8.370 nan 0.000 0.470 188 H N -0.785 118.053 119.070 -0.386 0.000 2.387 188 H HA -0.118 4.651 4.556 0.355 0.000 0.299 188 H C 1.773 176.723 175.328 -0.630 0.000 1.090 188 H CA 1.016 56.633 56.048 -0.719 0.000 1.332 188 H CB -0.062 28.748 29.762 -1.587 0.000 1.386 188 H HN 0.294 nan 8.280 nan 0.000 0.516 189 Y N 0.725 120.888 120.300 -0.229 0.000 2.314 189 Y HA -0.052 4.703 4.550 0.343 0.000 0.293 189 Y C 2.665 178.558 175.900 -0.012 0.000 1.129 189 Y CA 0.583 58.624 58.100 -0.099 0.000 1.201 189 Y CB -0.072 38.371 38.460 -0.029 0.000 0.999 189 Y HN 0.005 nan 8.280 nan 0.000 0.541 190 R N -0.215 120.345 120.500 0.100 0.000 2.115 190 R HA -0.148 4.405 4.340 0.355 0.000 0.226 190 R C 2.048 178.344 176.300 -0.006 0.000 1.100 190 R CA 1.217 57.369 56.100 0.087 0.000 0.980 190 R CB -0.161 30.158 30.300 0.032 0.000 0.875 190 R HN 0.245 nan 8.270 nan 0.000 0.445 191 E N 1.000 121.126 120.200 -0.123 0.000 2.070 191 E HA -0.155 4.408 4.350 0.355 0.000 0.197 191 E C -0.895 175.553 176.600 -0.254 0.000 1.004 191 E CA 1.479 57.767 56.400 -0.187 0.000 0.805 191 E CB -0.609 28.946 29.700 -0.242 0.000 0.744 191 E HN 0.188 nan 8.360 nan 0.000 0.451 192 P HA -0.064 nan 4.420 nan 0.000 0.226 192 P C -0.066 176.761 177.300 -0.788 0.000 1.153 192 P CA 1.023 63.686 63.100 -0.729 0.000 0.777 192 P CB 0.104 31.108 31.700 -1.161 0.000 0.794 193 F N -2.402 117.524 119.950 -0.039 0.000 2.764 193 F HA 0.275 5.007 4.527 0.342 0.000 0.310 193 F C 1.560 177.341 175.800 -0.032 0.000 1.124 193 F CA -0.396 57.584 58.000 -0.034 0.000 1.252 193 F CB -0.862 38.124 39.000 -0.022 0.000 1.010 193 F HN -0.243 nan 8.300 nan 0.000 0.518 194 L N -0.397 120.850 121.223 0.040 0.000 2.127 194 L HA -0.142 4.412 4.340 0.355 0.000 0.211 194 L C 1.167 178.053 176.870 0.026 0.000 1.089 194 L CA 1.346 56.197 54.840 0.020 0.000 0.757 194 L CB -0.253 41.790 42.059 -0.027 0.000 0.899 194 L HN -0.090 nan 8.230 nan 0.000 0.434 195 K N -0.085 120.331 120.400 0.027 0.000 2.253 195 K HA 0.205 4.738 4.320 0.355 0.000 0.277 195 K C -1.676 174.949 176.600 0.042 0.000 1.053 195 K CA -1.818 54.482 56.287 0.022 0.000 0.892 195 K CB 1.599 34.102 32.500 0.005 0.000 1.102 195 K HN -0.247 nan 8.250 nan 0.000 0.469 196 P HA -0.223 nan 4.420 nan 0.000 0.216 196 P C 1.401 178.706 177.300 0.009 0.000 1.154 196 P CA 0.725 63.834 63.100 0.015 0.000 0.865 196 P CB 0.327 32.023 31.700 -0.007 0.000 0.789 197 V N 0.256 120.172 119.914 0.004 0.000 2.568 197 V HA -0.216 4.117 4.120 0.355 0.000 0.253 197 V C 1.140 177.246 176.094 0.020 0.000 1.072 197 V CA 2.118 64.416 62.300 -0.002 0.000 1.084 197 V CB -1.079 30.742 31.823 -0.004 0.000 0.676 197 V HN 0.070 nan 8.190 nan 0.000 0.469 198 D N -0.317 120.116 120.400 0.054 0.000 2.363 198 D HA -0.009 4.844 4.640 0.355 0.000 0.226 198 D C 1.926 178.313 176.300 0.145 0.000 1.020 198 D CA 0.438 54.495 54.000 0.095 0.000 0.892 198 D CB -0.154 40.707 40.800 0.102 0.000 0.900 198 D HN 0.490 nan 8.370 nan 0.000 0.531 199 R N 0.115 120.646 120.500 0.052 0.000 2.334 199 R HA 0.043 4.596 4.340 0.355 0.000 0.220 199 R C 1.550 177.774 176.300 -0.126 0.000 0.917 199 R CA -0.056 55.989 56.100 -0.091 0.000 1.073 199 R CB 0.291 30.525 30.300 -0.110 0.000 1.056 199 R HN -0.021 nan 8.270 nan 0.000 0.506 200 E N 2.032 122.185 120.200 -0.078 0.000 2.086 200 E HA -0.169 4.394 4.350 0.355 0.000 0.200 200 E C -0.822 175.720 176.600 -0.097 0.000 1.012 200 E CA 1.743 58.126 56.400 -0.028 0.000 0.812 200 E CB -0.561 29.179 29.700 0.068 0.000 0.743 200 E HN 0.171 nan 8.360 nan 0.000 0.453 201 P HA -0.143 nan 4.420 nan 0.000 0.218 201 P C 1.213 178.335 177.300 -0.296 0.000 1.149 201 P CA 1.194 64.019 63.100 -0.457 0.000 0.817 201 P CB -0.115 31.208 31.700 -0.629 0.000 0.785 202 L N -2.936 118.127 121.223 -0.266 0.000 2.201 202 L HA -0.057 4.496 4.340 0.355 0.000 0.212 202 L C 2.573 179.358 176.870 -0.143 0.000 1.105 202 L CA 1.302 55.969 54.840 -0.288 0.000 0.775 202 L CB -0.818 40.981 42.059 -0.434 0.000 0.913 202 L HN 0.090 nan 8.230 nan 0.000 0.440 203 W N 1.115 122.285 121.300 -0.215 0.000 2.525 203 W HA -0.051 4.825 4.660 0.359 0.000 0.288 203 W C 2.715 179.179 176.519 -0.091 0.000 1.200 203 W CA 0.403 57.662 57.345 -0.143 0.000 1.349 203 W CB 0.093 29.472 29.460 -0.133 0.000 1.102 203 W HN -0.126 nan 8.180 nan 0.000 0.558 204 R N 0.185 120.590 120.500 -0.157 0.000 2.096 204 R HA -0.133 4.420 4.340 0.355 0.000 0.235 204 R C 1.955 178.037 176.300 -0.363 0.000 1.127 204 R CA 1.806 57.639 56.100 -0.445 0.000 0.968 204 R CB -1.550 28.559 30.300 -0.318 0.000 0.861 204 R HN 0.198 nan 8.270 nan 0.000 0.440 205 F N 1.429 121.180 119.950 -0.332 0.000 2.065 205 F HA -0.110 4.675 4.527 0.429 0.000 0.298 205 F C -0.617 175.181 175.800 -0.004 0.000 1.112 205 F CA 1.564 59.322 58.000 -0.404 0.000 1.212 205 F CB -1.446 37.284 39.000 -0.450 0.000 0.975 205 F HN 0.172 nan 8.300 nan 0.000 0.476 206 P HA -0.142 nan 4.420 nan 0.000 0.220 206 P C 0.920 178.341 177.300 0.201 0.000 1.148 206 P CA 1.427 64.789 63.100 0.436 0.000 0.803 206 P CB -0.212 31.800 31.700 0.521 0.000 0.782 207 N N -0.061 118.576 118.700 -0.105 0.000 2.453 207 N HA -0.086 4.867 4.740 0.355 0.000 0.183 207 N C 1.356 176.866 175.510 -0.000 0.000 1.041 207 N CA 0.796 53.741 53.050 -0.176 0.000 0.900 207 N CB 0.014 38.144 38.487 -0.596 0.000 0.961 207 N HN 0.288 nan 8.380 nan 0.000 0.443 208 E N 0.501 120.768 120.200 0.110 0.000 2.447 208 E HA 0.125 4.688 4.350 0.355 0.000 0.195 208 E C 0.519 177.394 176.600 0.459 0.000 1.028 208 E CA -0.178 56.365 56.400 0.239 0.000 0.876 208 E CB 0.449 30.204 29.700 0.091 0.000 0.885 208 E HN 0.323 nan 8.360 nan 0.000 0.500 209 L N 3.666 125.178 121.223 0.482 0.000 2.514 209 L HA 0.017 4.570 4.340 0.355 0.000 0.280 209 L C -1.871 175.053 176.870 0.090 0.000 1.223 209 L CA -1.044 53.983 54.840 0.312 0.000 0.864 209 L CB 0.027 42.153 42.059 0.112 0.000 1.118 209 L HN -0.171 nan 8.230 nan 0.000 0.494 210 P HA 0.239 nan 4.420 nan 0.000 0.247 210 P C -0.789 176.480 177.300 -0.052 0.000 1.756 210 P CA 0.230 63.327 63.100 -0.006 0.000 1.117 210 P CB -0.110 31.578 31.700 -0.021 0.000 1.869 211 I N 1.348 121.796 120.570 -0.203 0.000 2.466 211 I HA 0.474 4.857 4.170 0.355 0.000 0.289 211 I C 0.545 176.413 176.117 -0.415 0.000 1.026 211 I CA -1.145 59.886 61.300 -0.447 0.000 1.078 211 I CB 1.994 39.354 38.000 -1.067 0.000 1.249 211 I HN 0.184 nan 8.210 nan 0.000 0.429 212 A N 4.561 127.167 122.820 -0.356 0.000 2.745 212 A HA -0.068 4.465 4.320 0.355 0.000 0.296 212 A C 1.391 178.925 177.584 -0.084 0.000 1.500 212 A CA 0.998 52.912 52.037 -0.206 0.000 0.766 212 A CB -1.927 16.946 19.000 -0.212 0.000 1.030 212 A HN 2.012 nan 8.150 nan 0.000 0.489 213 G N -2.006 106.748 108.800 -0.076 0.000 2.162 213 G HA2 -0.206 3.967 3.960 0.355 0.000 0.260 213 G HA3 -0.206 3.967 3.960 0.355 0.000 0.260 213 G C -0.110 174.779 174.900 -0.018 0.000 0.976 213 G CA 1.276 46.354 45.100 -0.037 0.000 0.655 213 G HN 1.738 nan 8.290 nan 0.000 0.533 214 E N 0.627 120.812 120.200 -0.025 0.000 2.256 214 E HA 0.535 5.098 4.350 0.355 0.000 0.268 214 E C -2.677 173.934 176.600 0.017 0.000 0.877 214 E CA -2.419 53.988 56.400 0.011 0.000 0.757 214 E CB 2.624 32.346 29.700 0.036 0.000 1.183 214 E HN 0.101 nan 8.360 nan 0.000 0.418 215 P HA 0.110 nan 4.420 nan 0.000 0.278 215 P C -0.117 177.205 177.300 0.037 0.000 1.238 215 P CA -0.013 63.123 63.100 0.061 0.000 0.794 215 P CB 1.429 33.188 31.700 0.099 0.000 0.955 216 A N 3.722 126.559 122.820 0.028 0.000 1.933 216 A HA -0.213 4.320 4.320 0.355 0.000 0.218 216 A C 1.900 179.490 177.584 0.011 0.000 1.175 216 A CA 1.797 53.842 52.037 0.013 0.000 0.628 216 A CB -1.340 17.667 19.000 0.012 0.000 0.814 216 A HN 0.718 nan 8.150 nan 0.000 0.444 217 N N 0.619 119.331 118.700 0.020 0.000 2.166 217 N HA -0.155 4.798 4.740 0.355 0.000 0.186 217 N C 1.446 176.968 175.510 0.020 0.000 1.019 217 N CA 1.874 54.938 53.050 0.023 0.000 0.856 217 N CB -0.504 37.998 38.487 0.025 0.000 0.993 217 N HN 0.388 nan 8.380 nan 0.000 0.426 218 I N 1.027 121.614 120.570 0.028 0.000 2.286 218 I HA -0.077 4.306 4.170 0.355 0.000 0.245 218 I C 2.462 178.548 176.117 -0.053 0.000 1.104 218 I CA 0.384 61.681 61.300 -0.005 0.000 1.397 218 I CB -1.102 36.940 38.000 0.069 0.000 1.072 218 I HN -0.048 nan 8.210 nan 0.000 0.417 219 V N 1.731 121.624 119.914 -0.035 0.000 2.287 219 V HA -0.298 4.035 4.120 0.355 0.000 0.248 219 V C 2.878 178.922 176.094 -0.084 0.000 1.053 219 V CA 2.053 64.314 62.300 -0.065 0.000 1.027 219 V CB -1.151 30.645 31.823 -0.046 0.000 0.646 219 V HN 0.462 nan 8.190 nan 0.000 0.447 220 A N 0.508 123.299 122.820 -0.050 0.000 1.898 220 A HA -0.142 4.391 4.320 0.355 0.000 0.216 220 A C 2.221 179.776 177.584 -0.048 0.000 1.181 220 A CA 2.012 54.027 52.037 -0.038 0.000 0.620 220 A CB -0.548 18.448 19.000 -0.006 0.000 0.819 220 A HN 0.629 nan 8.150 nan 0.000 0.442 221 L N -1.721 119.474 121.223 -0.047 0.000 2.156 221 L HA -0.026 4.527 4.340 0.355 0.000 0.208 221 L C 2.016 178.782 176.870 -0.173 0.000 1.095 221 L CA 1.631 56.456 54.840 -0.025 0.000 0.770 221 L CB -0.915 41.136 42.059 -0.015 0.000 0.914 221 L HN 0.113 nan 8.230 nan 0.000 0.439 222 V N 0.727 120.422 119.914 -0.365 0.000 2.379 222 V HA -0.148 4.185 4.120 0.355 0.000 0.245 222 V C 2.814 178.510 176.094 -0.663 0.000 1.044 222 V CA 1.585 63.366 62.300 -0.866 0.000 1.036 222 V CB -0.533 30.966 31.823 -0.540 0.000 0.664 222 V HN 0.420 nan 8.190 nan 0.000 0.453 223 E N 0.622 120.639 120.200 -0.305 0.000 2.070 223 E HA -0.262 4.302 4.350 0.355 0.000 0.197 223 E C 2.377 178.919 176.600 -0.097 0.000 1.004 223 E CA 1.759 58.058 56.400 -0.169 0.000 0.805 223 E CB -0.563 29.078 29.700 -0.098 0.000 0.744 223 E HN 0.572 nan 8.360 nan 0.000 0.451 224 A N 1.232 124.020 122.820 -0.053 0.000 1.902 224 A HA -0.207 4.326 4.320 0.355 0.000 0.217 224 A C 2.135 179.833 177.584 0.191 0.000 1.181 224 A CA 1.846 53.928 52.037 0.075 0.000 0.623 224 A CB -0.988 18.079 19.000 0.111 0.000 0.818 224 A HN 0.455 nan 8.150 nan 0.000 0.443 225 Y N -2.146 118.258 120.300 0.174 0.000 2.373 225 Y HA 0.017 4.784 4.550 0.362 0.000 0.293 225 Y C 1.920 177.917 175.900 0.161 0.000 1.129 225 Y CA 0.893 59.125 58.100 0.219 0.000 1.226 225 Y CB -0.710 37.901 38.460 0.251 0.000 1.000 225 Y HN 0.122 nan 8.280 nan 0.000 0.549 226 M N 1.124 120.833 119.600 0.182 0.000 2.200 226 M HA -0.128 4.565 4.480 0.355 0.000 0.265 226 M C 1.448 177.875 176.300 0.212 0.000 1.066 226 M CA 1.061 56.447 55.300 0.144 0.000 1.127 226 M CB -1.200 31.434 32.600 0.057 0.000 1.379 226 M HN 0.384 nan 8.290 nan 0.000 0.420 227 N N -0.492 118.307 118.700 0.166 0.000 2.120 227 N HA -0.202 4.751 4.740 0.355 0.000 0.188 227 N C 1.453 177.064 175.510 0.168 0.000 1.024 227 N CA 1.175 54.310 53.050 0.141 0.000 0.852 227 N CB -0.587 37.953 38.487 0.089 0.000 1.003 227 N HN 0.530 nan 8.380 nan 0.000 0.424 228 W N 1.627 122.966 121.300 0.065 0.000 2.335 228 W HA -0.106 4.763 4.660 0.349 0.000 0.311 228 W C 2.112 178.644 176.519 0.022 0.000 1.213 228 W CA 0.848 58.224 57.345 0.052 0.000 1.274 228 W CB -0.643 28.862 29.460 0.075 0.000 1.148 228 W HN 0.045 nan 8.180 nan 0.000 0.498 229 L N 0.341 121.508 121.223 -0.093 0.000 2.042 229 L HA -0.252 4.301 4.340 0.355 0.000 0.210 229 L C 2.612 179.221 176.870 -0.435 0.000 1.076 229 L CA 2.155 56.724 54.840 -0.451 0.000 0.749 229 L CB -1.259 40.584 42.059 -0.359 0.000 0.893 229 L HN 0.121 nan 8.230 nan 0.000 0.432 230 H N -0.343 118.592 119.070 -0.224 0.000 2.491 230 H HA -0.076 4.694 4.556 0.357 0.000 0.290 230 H C 1.283 176.495 175.328 -0.194 0.000 1.050 230 H CA 1.505 57.448 56.048 -0.174 0.000 1.309 230 H CB 0.225 29.921 29.762 -0.110 0.000 1.392 230 H HN 0.655 nan 8.280 nan 0.000 0.554 231 Q N 0.063 119.771 119.800 -0.154 0.000 2.155 231 Q HA 0.159 4.712 4.340 0.355 0.000 0.220 231 Q C -0.012 175.808 176.000 -0.300 0.000 0.819 231 Q CA -0.201 55.501 55.803 -0.169 0.000 1.032 231 Q CB 0.715 29.395 28.738 -0.097 0.000 1.151 231 Q HN -0.062 nan 8.270 nan 0.000 0.487 232 S N 2.349 117.743 115.700 -0.508 0.000 2.525 232 S HA 0.334 5.017 4.470 0.355 0.000 0.278 232 S C -1.853 172.562 174.600 -0.307 0.000 1.234 232 S CA -1.626 56.233 58.200 -0.567 0.000 1.058 232 S CB 1.157 63.670 63.200 -1.145 0.000 0.983 232 S HN 0.171 nan 8.310 nan 0.000 0.495 233 P HA 0.061 nan 4.420 nan 0.000 0.249 233 P C 0.587 177.849 177.300 -0.063 0.000 1.229 233 P CA -0.005 63.033 63.100 -0.103 0.000 0.788 233 P CB -0.054 31.607 31.700 -0.065 0.000 1.072 234 V N 2.489 122.363 119.914 -0.066 0.000 2.694 234 V HA 0.069 4.403 4.120 0.355 0.000 0.306 234 V C -2.170 173.957 176.094 0.054 0.000 1.054 234 V CA -1.348 60.966 62.300 0.024 0.000 1.161 234 V CB -0.108 31.771 31.823 0.095 0.000 0.916 234 V HN 0.030 nan 8.190 nan 0.000 0.490 235 P HA 0.199 nan 4.420 nan 0.000 0.265 235 P C -1.291 176.216 177.300 0.344 0.000 1.193 235 P CA 0.296 63.516 63.100 0.200 0.000 0.765 235 P CB 0.272 32.061 31.700 0.148 0.000 0.823 236 K N 2.363 122.930 120.400 0.277 0.000 2.378 236 K HA 0.636 5.169 4.320 0.355 0.000 0.252 236 K C -1.298 175.270 176.600 -0.053 0.000 0.931 236 K CA -0.901 55.474 56.287 0.146 0.000 0.794 236 K CB 1.917 34.436 32.500 0.031 0.000 1.181 236 K HN 0.206 nan 8.250 nan 0.000 0.425 237 L N 3.778 124.797 121.223 -0.339 0.000 2.372 237 L HA 0.447 5.000 4.340 0.355 0.000 0.274 237 L C -1.893 174.701 176.870 -0.461 0.000 0.988 237 L CA -0.846 53.600 54.840 -0.657 0.000 0.833 237 L CB 1.465 42.693 42.059 -1.386 0.000 1.236 237 L HN 0.556 nan 8.230 nan 0.000 0.410 238 L N 5.715 126.719 121.223 -0.366 0.000 2.316 238 L HA 0.608 5.161 4.340 0.355 0.000 0.280 238 L C -1.342 175.435 176.870 -0.156 0.000 1.006 238 L CA 0.039 54.813 54.840 -0.109 0.000 0.836 238 L CB 0.713 42.811 42.059 0.065 0.000 1.221 238 L HN 0.401 nan 8.230 nan 0.000 0.418 239 F N 5.464 125.480 119.950 0.110 0.000 2.396 239 F HA 0.587 5.325 4.527 0.352 0.000 0.343 239 F C 0.004 175.920 175.800 0.194 0.000 1.104 239 F CA 0.042 58.085 58.000 0.071 0.000 1.161 239 F CB 0.889 39.880 39.000 -0.015 0.000 1.146 239 F HN 0.535 nan 8.300 nan 0.000 0.522 240 W N 1.583 122.970 121.300 0.145 0.000 3.083 240 W HA 0.823 5.691 4.660 0.347 0.000 0.333 240 W C -1.007 175.551 176.519 0.065 0.000 1.217 240 W CA -1.781 55.612 57.345 0.081 0.000 1.170 240 W CB 1.153 30.634 29.460 0.034 0.000 1.437 240 W HN 0.759 nan 8.180 nan 0.000 0.557 241 G N 0.349 109.275 108.800 0.210 0.000 2.714 241 G HA2 0.630 4.803 3.960 0.355 0.000 0.292 241 G HA3 0.630 4.803 3.960 0.355 0.000 0.292 241 G C -1.692 173.354 174.900 0.244 0.000 1.308 241 G CA -0.795 44.333 45.100 0.046 0.000 0.964 241 G HN 0.360 nan 8.290 nan 0.000 0.484 242 T N 1.935 116.569 114.554 0.134 0.000 2.792 242 T HA 0.485 5.048 4.350 0.355 0.000 0.280 242 T C -1.718 173.039 174.700 0.096 0.000 0.990 242 T CA -1.085 61.119 62.100 0.174 0.000 0.960 242 T CB 2.586 71.555 68.868 0.168 0.000 0.939 242 T HN 0.367 nan 8.240 nan 0.000 0.439 243 P HA 0.186 nan 4.420 nan 0.000 0.245 243 P C 0.818 178.205 177.300 0.144 0.000 1.206 243 P CA 0.294 63.472 63.100 0.130 0.000 0.781 243 P CB 0.002 31.780 31.700 0.130 0.000 0.994 244 G N -0.847 108.032 108.800 0.131 0.000 2.855 244 G HA2 -0.160 4.013 3.960 0.355 0.000 0.352 244 G HA3 -0.160 4.013 3.960 0.355 0.000 0.352 244 G C 0.194 175.150 174.900 0.094 0.000 1.415 244 G CA -0.245 44.921 45.100 0.110 0.000 0.871 244 G HN 0.086 nan 8.290 nan 0.000 0.543 245 V N -0.360 119.551 119.914 -0.006 0.000 3.914 245 V HA 0.254 4.587 4.120 0.355 0.000 0.187 245 V C 2.487 178.368 176.094 -0.355 0.000 1.258 245 V CA 0.928 63.126 62.300 -0.171 0.000 1.298 245 V CB -0.517 31.128 31.823 -0.295 0.000 1.453 245 V HN 0.624 nan 8.190 nan 0.000 0.553 246 L N 0.622 121.674 121.223 -0.285 0.000 2.240 246 L HA 0.144 4.697 4.340 0.355 0.000 0.211 246 L C 0.390 177.156 176.870 -0.172 0.000 1.106 246 L CA 1.113 55.812 54.840 -0.234 0.000 0.793 246 L CB 0.120 42.084 42.059 -0.157 0.000 0.927 246 L HN 0.282 nan 8.230 nan 0.000 0.446 247 I N 1.190 121.670 120.570 -0.151 0.000 2.623 247 I HA 0.298 4.681 4.170 0.355 0.000 0.275 247 I C -2.365 173.712 176.117 -0.067 0.000 1.108 247 I CA -2.090 59.112 61.300 -0.163 0.000 1.120 247 I CB 0.691 38.589 38.000 -0.170 0.000 1.249 247 I HN -0.185 nan 8.210 nan 0.000 0.500 248 P HA 0.269 nan 4.420 nan 0.000 0.274 248 P C -2.140 175.096 177.300 -0.108 0.000 1.246 248 P CA -1.282 61.790 63.100 -0.046 0.000 0.795 248 P CB 0.382 32.041 31.700 -0.069 0.000 1.006 249 P HA -0.209 nan 4.420 nan 0.000 0.216 249 P C 1.435 178.467 177.300 -0.446 0.000 1.150 249 P CA 2.394 65.261 63.100 -0.387 0.000 0.843 249 P CB -0.475 31.139 31.700 -0.144 0.000 0.787 250 A N -0.581 122.090 122.820 -0.248 0.000 1.969 250 A HA -0.197 4.336 4.320 0.355 0.000 0.218 250 A C 2.307 179.760 177.584 -0.217 0.000 1.169 250 A CA 1.742 53.652 52.037 -0.213 0.000 0.635 250 A CB -1.053 17.867 19.000 -0.134 0.000 0.810 250 A HN 0.127 nan 8.150 nan 0.000 0.445 251 E N 0.409 120.481 120.200 -0.213 0.000 2.072 251 E HA 0.009 4.572 4.350 0.355 0.000 0.190 251 E C 2.020 178.489 176.600 -0.219 0.000 0.982 251 E CA 1.450 57.733 56.400 -0.194 0.000 0.803 251 E CB -0.491 29.091 29.700 -0.196 0.000 0.755 251 E HN 0.419 nan 8.360 nan 0.000 0.453 252 A N 0.981 123.611 122.820 -0.316 0.000 1.908 252 A HA -0.136 4.397 4.320 0.355 0.000 0.218 252 A C 2.463 179.824 177.584 -0.371 0.000 1.181 252 A CA 2.374 54.179 52.037 -0.386 0.000 0.627 252 A CB -1.143 17.395 19.000 -0.769 0.000 0.818 252 A HN 0.398 nan 8.150 nan 0.000 0.445 253 A N -0.501 122.065 122.820 -0.423 0.000 1.930 253 A HA -0.136 4.397 4.320 0.355 0.000 0.217 253 A C 2.232 179.714 177.584 -0.170 0.000 1.175 253 A CA 1.488 53.352 52.037 -0.289 0.000 0.627 253 A CB -0.430 18.404 19.000 -0.277 0.000 0.815 253 A HN 0.562 nan 8.150 nan 0.000 0.443 254 R N -0.628 119.782 120.500 -0.151 0.000 2.081 254 R HA -0.018 4.535 4.340 0.355 0.000 0.235 254 R C 1.978 178.244 176.300 -0.056 0.000 1.131 254 R CA 1.450 57.495 56.100 -0.092 0.000 0.960 254 R CB -0.469 29.780 30.300 -0.085 0.000 0.856 254 R HN 0.493 nan 8.270 nan 0.000 0.436 255 L N 0.046 121.232 121.223 -0.061 0.000 2.141 255 L HA -0.093 4.460 4.340 0.355 0.000 0.209 255 L C 2.608 179.451 176.870 -0.045 0.000 1.094 255 L CA 0.866 55.691 54.840 -0.025 0.000 0.763 255 L CB -0.486 41.581 42.059 0.013 0.000 0.908 255 L HN 0.247 nan 8.230 nan 0.000 0.437 256 A N -0.193 122.586 122.820 -0.068 0.000 1.940 256 A HA -0.195 4.338 4.320 0.355 0.000 0.219 256 A C 2.198 179.755 177.584 -0.044 0.000 1.176 256 A CA 1.613 53.615 52.037 -0.058 0.000 0.631 256 A CB -0.232 18.725 19.000 -0.071 0.000 0.814 256 A HN 0.349 nan 8.150 nan 0.000 0.446 257 E N -0.204 119.970 120.200 -0.043 0.000 2.140 257 E HA -0.056 4.507 4.350 0.355 0.000 0.191 257 E C 2.239 178.831 176.600 -0.014 0.000 0.973 257 E CA 1.373 57.755 56.400 -0.030 0.000 0.829 257 E CB -0.429 29.250 29.700 -0.035 0.000 0.781 257 E HN 0.726 nan 8.360 nan 0.000 0.466 258 S N -0.297 115.408 115.700 0.007 0.000 2.535 258 S HA 0.172 4.855 4.470 0.355 0.000 0.214 258 S C 0.854 175.502 174.600 0.081 0.000 0.980 258 S CA -0.278 57.965 58.200 0.072 0.000 0.907 258 S CB -0.001 63.287 63.200 0.147 0.000 0.790 258 S HN -0.020 nan 8.310 nan 0.000 0.510 259 L N 2.416 123.611 121.223 -0.046 0.000 2.295 259 L HA 0.546 5.099 4.340 0.355 0.000 0.285 259 L C -2.741 174.075 176.870 -0.090 0.000 1.035 259 L CA -2.639 52.116 54.840 -0.141 0.000 0.806 259 L CB 1.393 43.331 42.059 -0.201 0.000 1.214 259 L HN -0.057 nan 8.230 nan 0.000 0.426 260 P HA 0.066 nan 4.420 nan 0.000 0.271 260 P C -0.044 177.220 177.300 -0.058 0.000 1.218 260 P CA 0.033 63.088 63.100 -0.075 0.000 0.780 260 P CB 0.394 32.038 31.700 -0.093 0.000 0.901 261 N N -0.302 118.379 118.700 -0.031 0.000 2.754 261 N HA -0.174 4.779 4.740 0.355 0.000 0.248 261 N C -1.178 174.347 175.510 0.025 0.000 1.093 261 N CA 0.396 53.446 53.050 -0.000 0.000 0.699 261 N CB -1.571 36.916 38.487 -0.001 0.000 1.016 261 N HN 0.444 nan 8.380 nan 0.000 0.552 262 C N 0.960 120.258 119.300 -0.004 0.000 2.322 262 C HA 0.620 5.293 4.460 0.355 0.000 0.324 262 C C 0.266 175.241 174.990 -0.025 0.000 1.284 262 C CA -0.946 58.061 59.018 -0.018 0.000 1.606 262 C CB 0.460 28.173 27.740 -0.046 0.000 2.251 262 C HN 0.350 nan 8.230 nan 0.000 0.502 263 K N 4.288 124.655 120.400 -0.056 0.000 2.235 263 K HA 0.561 5.094 4.320 0.355 0.000 0.266 263 K C -0.001 176.515 176.600 -0.140 0.000 0.980 263 K CA -0.056 56.181 56.287 -0.082 0.000 0.849 263 K CB 1.178 33.623 32.500 -0.092 0.000 1.098 263 K HN 0.845 nan 8.250 nan 0.000 0.445 264 T N -0.250 114.269 114.554 -0.058 0.000 2.902 264 T HA 0.495 5.058 4.350 0.355 0.000 0.283 264 T C -0.370 174.339 174.700 0.015 0.000 1.009 264 T CA -0.796 61.316 62.100 0.020 0.000 1.051 264 T CB 1.471 70.433 68.868 0.156 0.000 0.999 264 T HN 0.195 nan 8.240 nan 0.000 0.474 265 V N 2.667 122.541 119.914 -0.067 0.000 2.482 265 V HA 0.343 4.676 4.120 0.355 0.000 0.295 265 V C -0.477 175.401 176.094 -0.360 0.000 1.026 265 V CA -0.949 61.246 62.300 -0.176 0.000 0.856 265 V CB 1.556 33.166 31.823 -0.354 0.000 1.001 265 V HN 1.033 nan 8.190 nan 0.000 0.424 266 D N 4.209 124.305 120.400 -0.507 0.000 2.339 266 D HA 0.194 5.047 4.640 0.355 0.000 0.256 266 D C 0.628 176.587 176.300 -0.568 0.000 1.214 266 D CA -0.342 52.993 54.000 -1.109 0.000 0.877 266 D CB 1.473 41.831 40.800 -0.737 0.000 1.111 266 D HN 0.511 nan 8.370 nan 0.000 0.478 267 I N 1.518 121.774 120.570 -0.523 0.000 3.928 267 I HA 0.462 4.845 4.170 0.355 0.000 0.335 267 I C 1.045 177.033 176.117 -0.216 0.000 1.325 267 I CA 0.019 61.174 61.300 -0.242 0.000 1.107 267 I CB -0.074 37.851 38.000 -0.126 0.000 1.014 267 I HN 0.491 nan 8.210 nan 0.000 0.400 268 G N 0.980 109.608 108.800 -0.287 0.000 2.499 268 G HA2 -0.201 3.972 3.960 0.355 0.000 0.232 268 G HA3 -0.201 3.972 3.960 0.355 0.000 0.232 268 G C -2.668 172.161 174.900 -0.118 0.000 1.251 268 G CA -0.463 44.533 45.100 -0.173 0.000 0.917 268 G HN 0.344 nan 8.290 nan 0.000 0.580 269 P HA 0.467 nan 4.420 nan 0.000 0.265 269 P C 0.397 177.686 177.300 -0.018 0.000 1.193 269 P CA 1.514 64.601 63.100 -0.022 0.000 0.765 269 P CB 0.941 32.634 31.700 -0.011 0.000 0.823 270 G N 1.371 110.177 108.800 0.010 0.000 2.556 270 G HA2 0.432 4.605 3.960 0.355 0.000 0.294 270 G HA3 0.432 4.605 3.960 0.355 0.000 0.294 270 G C -0.924 174.010 174.900 0.057 0.000 1.516 270 G CA -0.516 44.600 45.100 0.026 0.000 0.824 270 G HN 0.405 nan 8.290 nan 0.000 0.535 271 L N -0.829 120.442 121.223 0.080 0.000 3.361 271 L HA 0.445 4.998 4.340 0.355 0.000 0.187 271 L C 1.813 178.746 176.870 0.106 0.000 1.335 271 L CA -0.088 54.811 54.840 0.098 0.000 1.736 271 L CB 0.050 42.195 42.059 0.143 0.000 1.878 271 L HN 0.701 nan 8.230 nan 0.000 0.899 272 H N -1.348 117.733 119.070 0.019 0.000 2.393 272 H HA 0.161 4.920 4.556 0.338 0.000 0.301 272 H C 0.027 175.297 175.328 -0.098 0.000 1.019 272 H CA 0.360 56.336 56.048 -0.121 0.000 1.311 272 H CB 0.265 29.825 29.762 -0.336 0.000 1.475 272 H HN 0.169 nan 8.280 nan 0.000 0.572 273 Y N 2.475 122.832 120.300 0.095 0.000 2.735 273 Y HA 0.143 4.889 4.550 0.327 0.000 0.354 273 Y C 1.146 176.952 175.900 -0.157 0.000 1.288 273 Y CA -0.219 57.837 58.100 -0.074 0.000 1.836 273 Y CB -0.331 38.157 38.460 0.047 0.000 1.920 273 Y HN 0.215 nan 8.280 nan 0.000 0.438 274 L N -0.264 120.852 121.223 -0.178 0.000 2.127 274 L HA -0.282 4.271 4.340 0.355 0.000 0.211 274 L C 1.784 178.566 176.870 -0.147 0.000 1.089 274 L CA 1.221 55.985 54.840 -0.127 0.000 0.757 274 L CB -0.314 41.670 42.059 -0.126 0.000 0.899 274 L HN 0.458 nan 8.230 nan 0.000 0.434 275 Q N -0.146 119.516 119.800 -0.230 0.000 2.234 275 Q HA -0.180 4.373 4.340 0.355 0.000 0.206 275 Q C 2.004 177.942 176.000 -0.104 0.000 0.980 275 Q CA 1.145 56.826 55.803 -0.203 0.000 0.869 275 Q CB -0.105 28.432 28.738 -0.336 0.000 0.912 275 Q HN 0.401 nan 8.270 nan 0.000 0.436 276 E N 0.083 120.257 120.200 -0.042 0.000 2.371 276 E HA -0.069 4.494 4.350 0.355 0.000 0.194 276 E C 0.810 177.415 176.600 0.008 0.000 1.012 276 E CA 0.551 56.957 56.400 0.010 0.000 0.860 276 E CB 0.213 29.956 29.700 0.071 0.000 0.811 276 E HN 0.430 nan 8.360 nan 0.000 0.502 277 D N 0.402 120.798 120.400 -0.006 0.000 2.262 277 D HA -0.033 4.820 4.640 0.355 0.000 0.212 277 D C 0.515 176.795 176.300 -0.033 0.000 0.964 277 D CA 0.608 54.603 54.000 -0.009 0.000 0.875 277 D CB 0.321 41.119 40.800 -0.003 0.000 0.996 277 D HN -0.024 nan 8.370 nan 0.000 0.497 278 N N 0.042 118.705 118.700 -0.062 0.000 2.711 278 N HA 0.102 5.055 4.740 0.355 0.000 0.263 278 N C -2.197 173.247 175.510 -0.111 0.000 1.667 278 N CA -1.279 51.725 53.050 -0.077 0.000 0.785 278 N CB 1.365 39.800 38.487 -0.086 0.000 1.231 278 N HN -0.147 nan 8.380 nan 0.000 0.503 279 P HA -0.040 nan 4.420 nan 0.000 0.219 279 P C 0.535 177.762 177.300 -0.122 0.000 1.150 279 P CA 0.976 64.024 63.100 -0.087 0.000 0.814 279 P CB 0.713 32.398 31.700 -0.025 0.000 0.787 280 D N -0.283 120.071 120.400 -0.077 0.000 2.144 280 D HA -0.098 4.755 4.640 0.355 0.000 0.200 280 D C 2.013 178.139 176.300 -0.290 0.000 0.978 280 D CA 0.726 54.653 54.000 -0.123 0.000 0.833 280 D CB -0.621 40.215 40.800 0.060 0.000 0.961 280 D HN 0.083 nan 8.370 nan 0.000 0.470 281 L N 0.824 121.945 121.223 -0.171 0.000 2.056 281 L HA -0.043 4.510 4.340 0.355 0.000 0.207 281 L C 2.145 178.905 176.870 -0.184 0.000 1.078 281 L CA 1.128 55.890 54.840 -0.130 0.000 0.749 281 L CB -0.357 41.664 42.059 -0.064 0.000 0.901 281 L HN -0.050 nan 8.230 nan 0.000 0.433 282 I N -0.624 119.737 120.570 -0.349 0.000 2.142 282 I HA -0.242 4.142 4.170 0.355 0.000 0.240 282 I C 2.482 178.360 176.117 -0.399 0.000 1.078 282 I CA 1.478 62.357 61.300 -0.702 0.000 1.343 282 I CB -1.188 36.355 38.000 -0.762 0.000 1.046 282 I HN 0.399 nan 8.210 nan 0.000 0.405 283 G N -0.506 108.080 108.800 -0.357 0.000 2.421 283 G HA2 -0.297 3.876 3.960 0.355 0.000 0.216 283 G HA3 -0.297 3.876 3.960 0.355 0.000 0.216 283 G C 1.783 176.516 174.900 -0.279 0.000 1.171 283 G CA 1.075 45.995 45.100 -0.299 0.000 0.775 283 G HN 0.380 nan 8.290 nan 0.000 0.543 284 S N -0.012 115.385 115.700 -0.504 0.000 2.370 284 S HA -0.108 4.575 4.470 0.355 0.000 0.226 284 S C 2.317 176.945 174.600 0.046 0.000 1.033 284 S CA 1.719 59.850 58.200 -0.114 0.000 1.011 284 S CB -0.247 62.906 63.200 -0.079 0.000 0.852 284 S HN 0.385 nan 8.310 nan 0.000 0.457 285 E N 0.782 121.020 120.200 0.064 0.000 2.107 285 E HA -0.018 4.545 4.350 0.355 0.000 0.191 285 E C 2.102 178.830 176.600 0.214 0.000 0.982 285 E CA 0.827 57.326 56.400 0.165 0.000 0.809 285 E CB -0.397 29.463 29.700 0.268 0.000 0.756 285 E HN 0.596 nan 8.360 nan 0.000 0.459 286 I N 1.298 122.002 120.570 0.224 0.000 2.179 286 I HA -0.277 4.106 4.170 0.355 0.000 0.242 286 I C 2.545 178.847 176.117 0.309 0.000 1.088 286 I CA 1.208 62.667 61.300 0.264 0.000 1.357 286 I CB -0.395 37.719 38.000 0.189 0.000 1.051 286 I HN -0.002 nan 8.210 nan 0.000 0.409 287 A N 1.668 124.618 122.820 0.217 0.000 1.908 287 A HA -0.243 4.290 4.320 0.355 0.000 0.218 287 A C 2.378 180.078 177.584 0.193 0.000 1.181 287 A CA 2.117 54.272 52.037 0.197 0.000 0.627 287 A CB -0.732 18.394 19.000 0.210 0.000 0.818 287 A HN 0.567 nan 8.150 nan 0.000 0.445 288 R N -2.199 118.422 120.500 0.202 0.000 2.236 288 R HA -0.091 4.462 4.340 0.355 0.000 0.208 288 R C 1.887 178.323 176.300 0.226 0.000 1.036 288 R CA 1.202 57.410 56.100 0.181 0.000 1.001 288 R CB -0.499 29.891 30.300 0.151 0.000 0.896 288 R HN 0.667 nan 8.270 nan 0.000 0.464 289 W N 1.534 122.855 121.300 0.035 0.000 2.658 289 W HA 0.190 5.064 4.660 0.355 0.000 0.263 289 W C 1.129 177.650 176.519 0.004 0.000 1.274 289 W CA 0.246 57.603 57.345 0.020 0.000 1.343 289 W CB 0.147 29.617 29.460 0.017 0.000 1.106 289 W HN -0.053 nan 8.180 nan 0.000 0.615 290 L N 1.388 122.609 121.223 -0.002 0.000 2.046 290 L HA -0.119 4.434 4.340 0.355 0.000 0.208 290 L C -0.339 176.422 176.870 -0.182 0.000 1.077 290 L CA 1.155 55.821 54.840 -0.290 0.000 0.747 290 L CB -2.085 39.722 42.059 -0.420 0.000 0.896 290 L HN -0.110 nan 8.230 nan 0.000 0.432 291 P HA -0.163 nan 4.420 nan 0.000 0.216 291 P C 1.329 178.629 177.300 -0.000 0.000 1.150 291 P CA 1.616 64.736 63.100 0.034 0.000 0.837 291 P CB -0.007 31.722 31.700 0.048 0.000 0.786 292 A N -0.926 121.862 122.820 -0.054 0.000 2.168 292 A HA -0.066 4.467 4.320 0.355 0.000 0.215 292 A C 1.946 179.488 177.584 -0.069 0.000 1.152 292 A CA 0.894 52.909 52.037 -0.036 0.000 0.716 292 A CB -1.404 17.577 19.000 -0.032 0.000 0.794 292 A HN 0.157 nan 8.150 nan 0.000 0.465 293 L N -1.752 119.355 121.223 -0.193 0.000 2.395 293 L HA -0.058 4.495 4.340 0.355 0.000 0.218 293 L C 2.332 179.137 176.870 -0.109 0.000 1.130 293 L CA 1.006 55.721 54.840 -0.208 0.000 0.826 293 L CB -0.601 41.214 42.059 -0.406 0.000 0.941 293 L HN 0.583 nan 8.230 nan 0.000 0.451 294 H N -0.252 118.738 119.070 -0.134 0.000 2.321 294 H HA -0.123 4.645 4.556 0.354 0.000 0.300 294 H C 1.320 176.465 175.328 -0.306 0.000 1.087 294 H CA 1.107 57.057 56.048 -0.164 0.000 1.319 294 H CB -0.020 29.689 29.762 -0.087 0.000 1.379 294 H HN 0.196 nan 8.280 nan 0.000 0.501 295 H N 0.577 119.430 119.070 -0.363 0.000 2.848 295 H HA -0.027 4.742 4.556 0.355 0.000 0.341 295 H C -0.532 174.407 175.328 -0.648 0.000 1.060 295 H CA 0.041 55.775 56.048 -0.523 0.000 1.444 295 H CB 0.128 29.661 29.762 -0.381 0.000 1.446 295 H HN 0.565 nan 8.280 nan 0.000 0.583 296 H N 4.930 123.381 119.070 -1.032 0.000 2.723 296 H HA 0.160 4.929 4.556 0.354 0.000 0.294 296 H C 0.219 175.014 175.328 -0.889 0.000 1.079 296 H CA -0.455 55.160 56.048 -0.721 0.000 1.411 296 H CB 0.429 29.916 29.762 -0.460 0.000 1.439 296 H HN 0.534 nan 8.280 nan 0.000 0.474 297 H N 0.000 118.963 119.070 -0.178 0.000 2.539 297 H HA 0.000 4.768 4.556 0.354 0.000 0.296 297 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 297 H CB 0.000 29.778 29.762 0.027 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496