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 1yf6_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKR 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.316 176.300 0.027 0.000 2.045 11 D CA 0.000 54.010 54.000 0.016 0.000 0.868 11 D CB 0.000 40.809 40.800 0.016 0.000 0.688 12 L N 2.348 123.587 121.223 0.025 0.000 2.131 12 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 12 L C 2.333 179.228 176.870 0.042 0.000 1.092 12 L CA 1.589 56.448 54.840 0.032 0.000 0.759 12 L CB -0.288 41.783 42.059 0.021 0.000 0.903 12 L HN 0.610 nan 8.230 nan 0.000 0.435 13 A N -0.748 122.094 122.820 0.037 0.000 1.902 13 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 13 A C 2.462 180.091 177.584 0.075 0.000 1.181 13 A CA 2.040 54.103 52.037 0.044 0.000 0.623 13 A CB -0.544 18.476 19.000 0.033 0.000 0.818 13 A HN 0.407 nan 8.150 nan 0.000 0.443 14 S N -0.372 115.373 115.700 0.074 0.000 2.356 14 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 14 S C 1.881 176.574 174.600 0.157 0.000 1.032 14 S CA 1.441 59.701 58.200 0.100 0.000 1.005 14 S CB -0.494 62.735 63.200 0.050 0.000 0.867 14 S HN 0.519 nan 8.310 nan 0.000 0.449 15 L N 2.056 123.356 121.223 0.128 0.000 2.046 15 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 15 L C 2.317 179.307 176.870 0.200 0.000 1.077 15 L CA 1.917 56.862 54.840 0.175 0.000 0.747 15 L CB -1.089 41.037 42.059 0.113 0.000 0.896 15 L HN 0.234 nan 8.230 nan 0.000 0.432 16 A N -0.480 122.423 122.820 0.139 0.000 1.877 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 16 A C 2.289 179.977 177.584 0.173 0.000 1.186 16 A CA 2.023 54.132 52.037 0.120 0.000 0.620 16 A CB -0.975 18.059 19.000 0.057 0.000 0.822 16 A HN 0.484 nan 8.150 nan 0.000 0.443 17 I N -1.946 118.739 120.570 0.192 0.000 2.315 17 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 17 I C 2.164 178.538 176.117 0.428 0.000 1.117 17 I CA 1.272 62.727 61.300 0.257 0.000 1.404 17 I CB -0.442 37.708 38.000 0.249 0.000 1.071 17 I HN 0.481 nan 8.210 nan 0.000 0.419 18 Y N 0.620 121.080 120.300 0.265 0.000 2.200 18 Y HA -0.196 4.353 4.550 -0.000 0.000 0.290 18 Y C 2.604 178.658 175.900 0.257 0.000 1.137 18 Y CA 1.844 60.106 58.100 0.270 0.000 1.163 18 Y CB -0.665 37.891 38.460 0.160 0.000 0.988 18 Y HN 0.162 nan 8.280 nan 0.000 0.518 19 S N 0.099 115.880 115.700 0.135 0.000 2.382 19 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 19 S C 1.799 176.439 174.600 0.068 0.000 1.027 19 S CA 1.313 59.527 58.200 0.024 0.000 0.991 19 S CB -0.824 62.432 63.200 0.093 0.000 0.823 19 S HN 0.561 nan 8.310 nan 0.000 0.469 20 F N 0.695 120.652 119.950 0.013 0.000 2.171 20 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 20 F C 1.689 177.477 175.800 -0.019 0.000 1.090 20 F CA 1.045 59.036 58.000 -0.014 0.000 1.293 20 F CB -0.340 38.580 39.000 -0.133 0.000 1.013 20 F HN 0.229 nan 8.300 nan 0.000 0.486 21 W N 0.007 121.344 121.300 0.063 0.000 2.402 21 W HA -0.177 4.483 4.660 -0.000 0.000 0.286 21 W C 2.215 178.643 176.519 -0.152 0.000 1.221 21 W CA 0.409 57.734 57.345 -0.034 0.000 1.257 21 W CB -0.177 29.300 29.460 0.028 0.000 1.120 21 W HN -0.055 nan 8.180 nan 0.000 0.551 22 I N -0.611 119.965 120.570 0.011 0.000 2.163 22 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 22 I C 2.253 178.323 176.117 -0.077 0.000 1.081 22 I CA 1.440 62.699 61.300 -0.069 0.000 1.353 22 I CB -1.901 36.013 38.000 -0.144 0.000 1.054 22 I HN 0.006 nan 8.210 nan 0.000 0.407 23 F N 1.813 121.618 119.950 -0.241 0.000 2.091 23 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 23 F C 2.331 177.941 175.800 -0.316 0.000 1.103 23 F CA 1.564 59.389 58.000 -0.292 0.000 1.228 23 F CB -0.598 38.160 39.000 -0.403 0.000 0.984 23 F HN -0.028 nan 8.300 nan 0.000 0.477 24 L N 0.583 121.421 121.223 -0.641 0.000 2.083 24 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 24 L C 2.570 179.255 176.870 -0.308 0.000 1.083 24 L CA 1.926 56.401 54.840 -0.607 0.000 0.752 24 L CB -1.329 40.457 42.059 -0.454 0.000 0.899 24 L HN 0.248 nan 8.230 nan 0.000 0.433 25 A N -1.076 121.661 122.820 -0.139 0.000 1.930 25 A HA -0.036 4.283 4.320 -0.000 0.000 0.217 25 A C 2.327 179.880 177.584 -0.052 0.000 1.175 25 A CA 1.397 53.417 52.037 -0.028 0.000 0.627 25 A CB -1.299 17.710 19.000 0.016 0.000 0.815 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 G N -0.301 108.409 108.800 -0.150 0.000 2.403 26 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.216 26 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.216 26 G C 1.468 176.309 174.900 -0.099 0.000 1.154 26 G CA 1.078 46.117 45.100 -0.103 0.000 0.784 26 G HN 0.455 nan 8.290 nan 0.000 0.538 27 L N 0.860 121.872 121.223 -0.352 0.000 2.046 27 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 27 L C 2.648 179.476 176.870 -0.070 0.000 1.077 27 L CA 1.397 56.060 54.840 -0.295 0.000 0.747 27 L CB -0.364 41.331 42.059 -0.606 0.000 0.896 27 L HN 0.260 nan 8.230 nan 0.000 0.432 28 I N -1.765 118.752 120.570 -0.088 0.000 2.286 28 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 28 I C 2.352 178.420 176.117 -0.082 0.000 1.115 28 I CA 1.441 62.707 61.300 -0.055 0.000 1.392 28 I CB -0.490 37.509 38.000 -0.002 0.000 1.065 28 I HN 0.337 nan 8.210 nan 0.000 0.418 29 Y N 0.864 121.104 120.300 -0.101 0.000 2.181 29 Y HA -0.363 4.187 4.550 -0.000 0.000 0.288 29 Y C 2.620 178.409 175.900 -0.185 0.000 1.146 29 Y CA 1.780 59.807 58.100 -0.123 0.000 1.164 29 Y CB -0.592 37.884 38.460 0.027 0.000 0.982 29 Y HN 0.219 nan 8.280 nan 0.000 0.515 30 Y N 0.205 120.426 120.300 -0.133 0.000 2.145 30 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 30 Y C 1.988 177.727 175.900 -0.268 0.000 1.145 30 Y CA 2.000 59.992 58.100 -0.180 0.000 1.148 30 Y CB -0.680 37.728 38.460 -0.087 0.000 0.981 30 Y HN 0.151 nan 8.280 nan 0.000 0.507 31 L N -0.075 120.938 121.223 -0.350 0.000 2.046 31 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 31 L C 2.645 179.224 176.870 -0.484 0.000 1.077 31 L CA 1.285 55.870 54.840 -0.426 0.000 0.747 31 L CB -0.725 41.215 42.059 -0.198 0.000 0.896 31 L HN 0.249 nan 8.230 nan 0.000 0.432 32 Q N -0.157 119.299 119.800 -0.573 0.000 2.050 32 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 32 Q C 2.398 177.950 176.000 -0.746 0.000 0.980 32 Q CA 2.330 57.690 55.803 -0.738 0.000 0.840 32 Q CB -0.769 27.174 28.738 -1.324 0.000 0.898 32 Q HN 0.670 nan 8.270 nan 0.000 0.424 33 T N -1.039 113.025 114.554 -0.817 0.000 2.821 33 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 33 T C 1.602 176.015 174.700 -0.478 0.000 1.046 33 T CA 0.906 62.628 62.100 -0.630 0.000 1.139 33 T CB -0.032 68.473 68.868 -0.605 0.000 0.871 33 T HN 0.050 nan 8.240 nan 0.000 0.454 34 E N 1.936 121.819 120.200 -0.529 0.000 2.118 34 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 34 E C 1.639 178.057 176.600 -0.302 0.000 0.992 34 E CA 0.725 56.863 56.400 -0.437 0.000 0.804 34 E CB -0.434 28.903 29.700 -0.605 0.000 0.741 34 E HN 0.604 nan 8.360 nan 0.000 0.458 35 N N -0.021 118.489 118.700 -0.317 0.000 2.421 35 N HA 0.052 4.792 4.740 -0.000 0.000 0.201 35 N C 0.759 176.144 175.510 -0.209 0.000 1.198 35 N CA 0.182 53.103 53.050 -0.216 0.000 0.838 35 N CB 0.169 38.539 38.487 -0.194 0.000 1.011 35 N HN 0.206 nan 8.380 nan 0.000 0.463 36 M N -0.822 118.604 119.600 -0.291 0.000 2.347 36 M HA 0.186 4.666 4.480 -0.000 0.000 0.302 36 M C 1.228 177.426 176.300 -0.170 0.000 1.051 36 M CA -0.059 55.002 55.300 -0.397 0.000 0.988 36 M CB 0.595 32.753 32.600 -0.736 0.000 1.475 36 M HN -0.093 nan 8.290 nan 0.000 0.530 37 R N 0.894 121.335 120.500 -0.099 0.000 2.316 37 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 37 R C -0.188 176.135 176.300 0.039 0.000 1.029 37 R CA 0.753 56.839 56.100 -0.022 0.000 1.018 37 R CB 0.158 30.454 30.300 -0.006 0.000 0.888 37 R HN 0.280 nan 8.270 nan 0.000 0.471 38 E N -0.639 119.597 120.200 0.061 0.000 2.263 38 E HA 0.260 4.610 4.350 -0.000 0.000 0.268 38 E C 0.045 176.722 176.600 0.127 0.000 0.884 38 E CA -0.135 56.311 56.400 0.076 0.000 0.766 38 E CB 1.992 31.719 29.700 0.044 0.000 1.196 38 E HN 0.192 nan 8.360 nan 0.000 0.416 39 G N 2.318 111.179 108.800 0.102 0.000 2.213 39 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 39 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 39 G C -0.384 174.523 174.900 0.013 0.000 0.992 39 G CA -0.195 44.939 45.100 0.056 0.000 0.632 39 G HN 0.398 nan 8.290 nan 0.000 0.511 40 Y N 1.208 121.500 120.300 -0.013 0.000 2.457 40 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 40 Y C -1.810 174.086 175.900 -0.006 0.000 1.119 40 Y CA -2.266 55.829 58.100 -0.009 0.000 1.143 40 Y CB 1.195 39.650 38.460 -0.008 0.000 1.230 40 Y HN -0.036 nan 8.280 nan 0.000 0.469 41 P HA 0.109 nan 4.420 nan 0.000 0.269 41 P C -0.675 176.554 177.300 -0.119 0.000 1.215 41 P CA -0.219 62.926 63.100 0.075 0.000 0.780 41 P CB 0.532 32.266 31.700 0.056 0.000 0.898 42 L N 1.462 122.547 121.223 -0.230 0.000 2.467 42 L HA 0.181 4.521 4.340 -0.000 0.000 0.270 42 L C 0.988 177.776 176.870 -0.138 0.000 1.205 42 L CA 0.413 55.081 54.840 -0.286 0.000 0.828 42 L CB -0.030 41.860 42.059 -0.282 0.000 1.101 42 L HN 0.414 nan 8.230 nan 0.000 0.479 43 E N 0.844 120.969 120.200 -0.126 0.000 2.359 43 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 43 E C -1.095 175.466 176.600 -0.066 0.000 0.920 43 E CA -1.005 55.347 56.400 -0.080 0.000 0.788 43 E CB 1.617 31.271 29.700 -0.078 0.000 1.279 43 E HN 0.485 nan 8.360 nan 0.000 0.438 44 N N 0.929 119.603 118.700 -0.045 0.000 2.408 44 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 44 N C 0.521 176.010 175.510 -0.034 0.000 1.242 44 N CA 0.022 53.055 53.050 -0.028 0.000 0.959 44 N CB 0.603 39.082 38.487 -0.014 0.000 1.201 44 N HN 0.514 nan 8.380 nan 0.000 0.511 45 E N -0.082 120.111 120.200 -0.012 0.000 2.331 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 45 E C 0.179 176.749 176.600 -0.051 0.000 1.008 45 E CA 0.936 57.318 56.400 -0.030 0.000 0.843 45 E CB -0.010 29.736 29.700 0.078 0.000 0.761 45 E HN 0.526 nan 8.360 nan 0.000 0.507 46 D N -1.064 119.322 120.400 -0.024 0.000 2.328 46 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 46 D C 1.262 177.540 176.300 -0.037 0.000 1.072 46 D CA 0.643 54.628 54.000 -0.025 0.000 0.850 46 D CB 0.323 41.119 40.800 -0.007 0.000 0.922 46 D HN 0.161 nan 8.370 nan 0.000 0.516 47 G N 0.075 108.846 108.800 -0.049 0.000 2.195 47 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 47 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 47 G C 0.533 175.411 174.900 -0.037 0.000 0.984 47 G CA 0.501 45.571 45.100 -0.049 0.000 0.633 47 G HN 0.788 nan 8.290 nan 0.000 0.525 48 T N -0.646 113.890 114.554 -0.029 0.000 2.874 48 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 48 T C -2.519 172.167 174.700 -0.024 0.000 0.994 48 T CA -1.563 60.524 62.100 -0.021 0.000 1.015 48 T CB 2.050 70.910 68.868 -0.013 0.000 1.028 48 T HN 0.048 nan 8.240 nan 0.000 0.523 49 P HA 0.328 nan 4.420 nan 0.000 0.264 49 P C -0.560 176.730 177.300 -0.017 0.000 1.193 49 P CA -0.159 62.931 63.100 -0.017 0.000 0.763 49 P CB 0.140 31.837 31.700 -0.005 0.000 0.810 50 A N 3.518 126.323 122.820 -0.025 0.000 2.351 50 A HA 0.495 4.815 4.320 -0.000 0.000 0.257 50 A C 1.550 179.129 177.584 -0.008 0.000 1.087 50 A CA 0.296 52.320 52.037 -0.022 0.000 0.798 50 A CB 0.072 19.049 19.000 -0.038 0.000 1.033 50 A HN 0.552 nan 8.150 nan 0.000 0.488 51 A N 1.335 124.152 122.820 -0.005 0.000 1.873 51 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 51 A C 1.234 178.821 177.584 0.005 0.000 1.186 51 A CA 1.341 53.379 52.037 0.001 0.000 0.616 51 A CB -0.369 18.631 19.000 0.000 0.000 0.823 51 A HN 0.763 nan 8.150 nan 0.000 0.442 52 N N 0.726 119.427 118.700 0.002 0.000 2.420 52 N HA 0.140 4.880 4.740 -0.000 0.000 0.249 52 N C -0.172 175.350 175.510 0.020 0.000 1.033 52 N CA -0.135 52.919 53.050 0.008 0.000 0.944 52 N CB 0.954 39.441 38.487 0.002 0.000 1.113 52 N HN 0.203 nan 8.380 nan 0.000 0.502 53 Q N 2.141 121.967 119.800 0.045 0.000 2.246 53 Q HA 0.247 4.587 4.340 -0.000 0.000 0.202 53 Q C 0.601 176.696 176.000 0.158 0.000 0.883 53 Q CA -0.166 55.697 55.803 0.099 0.000 0.952 53 Q CB 0.054 28.859 28.738 0.111 0.000 1.078 53 Q HN 0.898 nan 8.270 nan 0.000 0.493 54 G N 2.069 110.923 108.800 0.090 0.000 2.756 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.678 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.678 54 G C -1.893 172.994 174.900 -0.022 0.000 1.349 54 G CA -0.263 44.882 45.100 0.075 0.000 0.847 54 G HN 0.116 nan 8.290 nan 0.000 0.548 55 P HA 0.179 nan 4.420 nan 0.000 0.227 55 P C 0.316 177.367 177.300 -0.415 0.000 1.161 55 P CA 0.835 63.712 63.100 -0.372 0.000 0.788 55 P CB 0.115 31.449 31.700 -0.609 0.000 0.822 56 F N 2.698 122.655 119.950 0.011 0.000 2.421 56 F HA 0.454 4.981 4.527 -0.000 0.000 0.337 56 F C -1.700 174.071 175.800 -0.049 0.000 1.105 56 F CA -2.931 55.048 58.000 -0.034 0.000 1.049 56 F CB 0.276 39.151 39.000 -0.207 0.000 1.139 56 F HN -0.145 nan 8.300 nan 0.000 0.479 57 P HA 0.290 nan 4.420 nan 0.000 0.279 57 P C -0.633 176.675 177.300 0.013 0.000 1.252 57 P CA -0.478 62.677 63.100 0.092 0.000 0.811 57 P CB 1.336 33.107 31.700 0.119 0.000 1.035 58 L N 2.556 123.776 121.223 -0.006 0.000 2.483 58 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 58 L C -1.340 175.500 176.870 -0.050 0.000 1.213 58 L CA -1.340 53.465 54.840 -0.058 0.000 0.843 58 L CB -0.287 41.763 42.059 -0.013 0.000 1.107 58 L HN 0.352 nan 8.230 nan 0.000 0.487 59 P HA 0.117 nan 4.420 nan 0.000 0.278 59 P C -1.122 176.159 177.300 -0.031 0.000 1.258 59 P CA -0.767 62.293 63.100 -0.066 0.000 0.811 59 P CB 0.896 32.523 31.700 -0.122 0.000 1.063 60 K N 1.822 122.216 120.400 -0.011 0.000 2.401 60 K HA 0.178 4.497 4.320 -0.000 0.000 0.278 60 K C -2.031 174.554 176.600 -0.026 0.000 1.018 60 K CA -1.204 55.078 56.287 -0.008 0.000 0.981 60 K CB -0.543 31.958 32.500 0.001 0.000 0.933 60 K HN 0.285 nan 8.250 nan 0.000 0.477 61 P HA -0.052 nan 4.420 nan 0.000 0.268 61 P C -1.437 175.825 177.300 -0.064 0.000 1.208 61 P CA 0.196 63.275 63.100 -0.034 0.000 0.777 61 P CB 0.439 32.128 31.700 -0.019 0.000 0.875 62 K N -0.355 119.984 120.400 -0.102 0.000 2.435 62 K HA 0.730 5.050 4.320 -0.000 0.000 0.251 62 K C -1.274 175.188 176.600 -0.230 0.000 0.954 62 K CA -0.734 55.438 56.287 -0.192 0.000 0.820 62 K CB 1.486 33.815 32.500 -0.286 0.000 1.292 62 K HN 0.157 nan 8.250 nan 0.000 0.436 63 T N 2.364 116.761 114.554 -0.262 0.000 2.812 63 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 63 T C -1.200 173.348 174.700 -0.253 0.000 0.990 63 T CA -0.505 61.487 62.100 -0.180 0.000 0.960 63 T CB 0.192 69.018 68.868 -0.070 0.000 0.948 63 T HN 0.357 nan 8.240 nan 0.000 0.438 64 F N 2.533 122.480 119.950 -0.005 0.000 2.408 64 F HA 0.521 5.048 4.527 -0.000 0.000 0.344 64 F C 0.569 176.362 175.800 -0.011 0.000 1.112 64 F CA -1.124 56.871 58.000 -0.008 0.000 1.096 64 F CB 0.755 39.750 39.000 -0.007 0.000 1.129 64 F HN 0.356 nan 8.300 nan 0.000 0.486 65 I N 5.158 125.823 120.570 0.158 0.000 2.304 65 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 65 I C -0.484 175.671 176.117 0.064 0.000 1.018 65 I CA -0.365 60.982 61.300 0.079 0.000 1.260 65 I CB 0.594 38.614 38.000 0.033 0.000 1.390 65 I HN 0.337 nan 8.210 nan 0.000 0.475 66 L N 8.675 129.924 121.223 0.044 0.000 2.349 66 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 66 L C -1.825 175.014 176.870 -0.053 0.000 1.115 66 L CA -1.724 53.118 54.840 0.005 0.000 0.820 66 L CB 0.215 42.286 42.059 0.020 0.000 1.135 66 L HN 0.376 nan 8.230 nan 0.000 0.445 67 P HA 0.048 nan 4.420 nan 0.000 0.275 67 P C -0.497 176.616 177.300 -0.312 0.000 1.266 67 P CA -0.132 62.755 63.100 -0.356 0.000 0.793 67 P CB 0.368 31.690 31.700 -0.631 0.000 1.074 68 H N -1.262 117.803 119.070 -0.009 0.000 2.820 68 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 68 H C 1.163 176.490 175.328 -0.001 0.000 1.187 68 H CA 1.060 57.102 56.048 -0.010 0.000 1.144 68 H CB -2.486 27.267 29.762 -0.016 0.000 1.354 68 H HN 0.958 nan 8.280 nan 0.000 0.395 69 G N 0.398 109.227 108.800 0.047 0.000 2.283 69 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.280 69 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.280 69 G C 1.048 175.975 174.900 0.045 0.000 1.029 69 G CA 0.641 45.765 45.100 0.040 0.000 0.840 69 G HN 0.635 nan 8.290 nan 0.000 0.505 70 R N -0.108 120.421 120.500 0.049 0.000 2.356 70 R HA 0.399 4.739 4.340 -0.000 0.000 0.234 70 R C 1.775 178.097 176.300 0.037 0.000 0.929 70 R CA 0.645 56.774 56.100 0.048 0.000 1.084 70 R CB 0.012 30.349 30.300 0.062 0.000 1.105 70 R HN 1.323 nan 8.270 nan 0.000 0.515 71 G N 0.804 109.622 108.800 0.030 0.000 2.481 71 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.230 71 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.230 71 G C -0.131 174.792 174.900 0.038 0.000 1.210 71 G CA -0.226 44.893 45.100 0.031 0.000 0.936 71 G HN 0.326 nan 8.290 nan 0.000 0.583 72 T N -2.238 112.345 114.554 0.048 0.000 2.838 72 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 72 T C -0.833 173.919 174.700 0.087 0.000 1.113 72 T CA -0.213 61.930 62.100 0.071 0.000 1.008 72 T CB 2.219 71.122 68.868 0.057 0.000 1.259 72 T HN 1.772 nan 8.240 nan 0.000 0.520 73 L N 1.052 122.360 121.223 0.142 0.000 2.438 73 L HA 0.625 4.965 4.340 -0.000 0.000 0.270 73 L C -1.358 175.623 176.870 0.186 0.000 0.972 73 L CA -0.385 54.552 54.840 0.162 0.000 0.831 73 L CB 2.062 44.233 42.059 0.186 0.000 1.273 73 L HN 0.999 nan 8.230 nan 0.000 0.405 74 T N 4.513 119.136 114.554 0.115 0.000 2.809 74 T HA 0.622 4.971 4.350 -0.000 0.000 0.284 74 T C -0.541 174.204 174.700 0.075 0.000 0.992 74 T CA -0.387 61.755 62.100 0.071 0.000 0.957 74 T CB 1.651 70.538 68.868 0.032 0.000 0.942 74 T HN 0.480 nan 8.240 nan 0.000 0.439 75 V N 2.027 121.983 119.914 0.069 0.000 2.841 75 V HA 0.807 4.926 4.120 -0.000 0.000 0.310 75 V C -2.865 173.241 176.094 0.020 0.000 1.090 75 V CA -2.973 59.366 62.300 0.065 0.000 0.930 75 V CB 2.072 33.966 31.823 0.118 0.000 1.014 75 V HN 0.550 nan 8.190 nan 0.000 0.425 76 P HA 0.547 nan 4.420 nan 0.000 0.272 76 P C -0.033 177.288 177.300 0.034 0.000 1.230 76 P CA 0.453 63.571 63.100 0.030 0.000 0.788 76 P CB 1.605 33.319 31.700 0.024 0.000 0.949 77 G N 0.571 109.395 108.800 0.041 0.000 2.682 77 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 77 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 77 G C -3.145 171.775 174.900 0.033 0.000 1.425 77 G CA -1.354 43.767 45.100 0.035 0.000 0.807 77 G HN 0.228 nan 8.290 nan 0.000 0.482 78 P HA 0.159 nan 4.420 nan 0.000 0.261 78 P C -0.564 176.747 177.300 0.018 0.000 1.183 78 P CA 0.454 63.566 63.100 0.021 0.000 0.761 78 P CB 0.535 32.245 31.700 0.017 0.000 0.785 79 E N 1.722 121.930 120.200 0.013 0.000 2.191 79 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 79 E C -0.374 176.222 176.600 -0.007 0.000 0.972 79 E CA -0.392 56.012 56.400 0.005 0.000 0.804 79 E CB 1.754 31.456 29.700 0.004 0.000 1.110 79 E HN 0.466 nan 8.360 nan 0.000 0.394 80 S N 1.474 117.167 115.700 -0.011 0.000 2.543 80 S HA 0.228 4.698 4.470 -0.000 0.000 0.273 80 S C 0.463 175.044 174.600 -0.030 0.000 1.152 80 S CA -0.797 57.391 58.200 -0.021 0.000 0.910 80 S CB 1.656 64.849 63.200 -0.012 0.000 1.105 80 S HN 0.294 nan 8.310 nan 0.000 0.465 81 E N 1.324 121.492 120.200 -0.052 0.000 2.153 81 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 81 E C -0.266 176.294 176.600 -0.066 0.000 0.988 81 E CA 1.154 57.506 56.400 -0.080 0.000 0.811 81 E CB -0.411 29.219 29.700 -0.117 0.000 0.746 81 E HN 0.838 nan 8.360 nan 0.000 0.466 82 D N 0.199 120.575 120.400 -0.040 0.000 2.772 82 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 82 D C -0.071 176.223 176.300 -0.009 0.000 1.143 82 D CA 1.328 55.322 54.000 -0.010 0.000 0.700 82 D CB -1.224 39.586 40.800 0.017 0.000 1.076 82 D HN 0.437 nan 8.370 nan 0.000 0.430 83 R N -2.643 117.822 120.500 -0.058 0.000 2.687 83 R HA 0.648 4.988 4.340 -0.000 0.000 0.265 83 R C -3.315 172.926 176.300 -0.098 0.000 1.048 83 R CA -1.445 54.610 56.100 -0.075 0.000 0.884 83 R CB 0.496 30.654 30.300 -0.237 0.000 1.258 83 R HN -0.258 nan 8.270 nan 0.000 0.469 84 P HA 0.283 nan 4.420 nan 0.000 0.275 84 P C -0.757 176.482 177.300 -0.101 0.000 1.227 84 P CA -0.550 62.516 63.100 -0.056 0.000 0.781 84 P CB 0.534 32.229 31.700 -0.009 0.000 0.906 85 I N 1.968 122.482 120.570 -0.093 0.000 2.405 85 I HA 0.253 4.423 4.170 -0.000 0.000 0.280 85 I C 0.366 176.443 176.117 -0.067 0.000 1.027 85 I CA -1.200 60.036 61.300 -0.108 0.000 1.161 85 I CB 0.661 38.587 38.000 -0.124 0.000 1.300 85 I HN 0.357 nan 8.210 nan 0.000 0.463 86 A N 8.408 131.197 122.820 -0.051 0.000 3.048 86 A HA 0.533 4.853 4.320 -0.000 0.000 0.264 86 A C 0.075 177.647 177.584 -0.020 0.000 1.796 86 A CA 0.162 52.182 52.037 -0.028 0.000 1.445 86 A CB -0.477 18.512 19.000 -0.019 0.000 1.074 86 A HN 0.661 nan 8.150 nan 0.000 0.621 87 L N 0.026 121.240 121.223 -0.014 0.000 2.350 87 L HA 0.877 5.217 4.340 -0.000 0.000 0.260 87 L C 0.004 176.900 176.870 0.043 0.000 1.015 87 L CA -0.775 54.078 54.840 0.021 0.000 0.821 87 L CB 2.345 44.419 42.059 0.024 0.000 1.370 87 L HN 0.403 nan 8.230 nan 0.000 0.416 88 A N 1.129 124.001 122.820 0.087 0.000 2.515 88 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 88 A C -0.915 176.751 177.584 0.136 0.000 1.059 88 A CA -0.688 51.405 52.037 0.093 0.000 0.698 88 A CB 1.726 20.751 19.000 0.042 0.000 1.289 88 A HN 0.719 nan 8.150 nan 0.000 0.404 89 R N 0.168 120.755 120.500 0.146 0.000 2.756 89 R HA 0.246 4.586 4.340 -0.000 0.000 0.264 89 R C 0.941 177.224 176.300 -0.029 0.000 1.026 89 R CA 1.119 57.257 56.100 0.064 0.000 1.121 89 R CB 0.341 30.680 30.300 0.065 0.000 0.999 89 R HN 0.872 nan 8.270 nan 0.000 0.449 90 T N -2.242 112.251 114.554 -0.103 0.000 3.043 90 T HA 0.432 4.782 4.350 -0.000 0.000 0.272 90 T C 0.071 174.666 174.700 -0.175 0.000 0.990 90 T CA -0.102 61.934 62.100 -0.107 0.000 0.897 90 T CB 0.742 69.552 68.868 -0.097 0.000 1.111 90 T HN 0.562 nan 8.240 nan 0.000 0.529 91 A N 0.863 123.575 122.820 -0.180 0.000 2.569 91 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 91 A C 0.634 178.147 177.584 -0.119 0.000 1.136 91 A CA -0.229 51.649 52.037 -0.266 0.000 0.710 91 A CB 1.198 19.855 19.000 -0.572 0.000 1.303 91 A HN 0.696 nan 8.150 nan 0.000 0.413 92 V N -1.156 118.692 119.914 -0.109 0.000 3.649 92 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 92 V C 0.396 176.500 176.094 0.016 0.000 1.281 92 V CA 1.036 63.315 62.300 -0.036 0.000 1.143 92 V CB -1.282 30.517 31.823 -0.040 0.000 0.892 92 V HN 1.233 nan 8.190 nan 0.000 0.441 93 S N -1.164 114.575 115.700 0.065 0.000 2.661 93 S HA 0.585 5.055 4.470 -0.000 0.000 0.285 93 S C -0.598 174.123 174.600 0.201 0.000 1.138 93 S CA -0.847 57.429 58.200 0.127 0.000 0.855 93 S CB 1.799 65.087 63.200 0.146 0.000 1.136 93 S HN 0.364 nan 8.310 nan 0.000 0.484 94 E N -0.189 120.092 120.200 0.135 0.000 2.408 94 E HA 0.419 4.769 4.350 -0.000 0.000 0.259 94 E C 1.023 177.647 176.600 0.040 0.000 1.110 94 E CA 0.802 57.264 56.400 0.103 0.000 0.929 94 E CB 0.545 30.277 29.700 0.052 0.000 0.971 94 E HN 1.258 nan 8.360 nan 0.000 0.438 95 G N 1.320 110.106 108.800 -0.023 0.000 2.179 95 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 95 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 95 G C -0.159 174.495 174.900 -0.410 0.000 0.990 95 G CA -0.328 44.639 45.100 -0.221 0.000 0.646 95 G HN 0.347 nan 8.290 nan 0.000 0.517 96 F N 1.129 121.027 119.950 -0.086 0.000 2.457 96 F HA 0.673 5.200 4.527 -0.000 0.000 0.330 96 F C -1.603 174.035 175.800 -0.270 0.000 1.069 96 F CA -2.325 55.589 58.000 -0.143 0.000 1.009 96 F CB 0.908 39.821 39.000 -0.145 0.000 1.276 96 F HN -0.170 nan 8.300 nan 0.000 0.492 97 P HA 0.115 nan 4.420 nan 0.000 0.272 97 P C -1.274 175.841 177.300 -0.308 0.000 1.240 97 P CA -0.025 63.035 63.100 -0.066 0.000 0.791 97 P CB 0.382 32.102 31.700 0.033 0.000 0.978 98 H N -0.118 118.986 119.070 0.057 0.000 2.646 98 H HA 0.481 5.037 4.556 -0.000 0.000 0.328 98 H C -0.283 175.064 175.328 0.031 0.000 0.998 98 H CA -0.746 55.324 56.048 0.037 0.000 1.225 98 H CB 1.462 31.237 29.762 0.022 0.000 1.457 98 H HN 0.442 nan 8.280 nan 0.000 0.505 99 A N 5.422 128.294 122.820 0.086 0.000 2.388 99 A HA 0.348 4.668 4.320 -0.000 0.000 0.257 99 A C -2.293 175.320 177.584 0.047 0.000 1.095 99 A CA -1.355 50.717 52.037 0.058 0.000 0.791 99 A CB 0.004 19.020 19.000 0.027 0.000 1.029 99 A HN 0.380 nan 8.150 nan 0.000 0.489 100 P HA 0.106 nan 4.420 nan 0.000 0.268 100 P C 0.951 178.241 177.300 -0.017 0.000 1.204 100 P CA 0.318 63.409 63.100 -0.014 0.000 0.768 100 P CB 0.750 32.405 31.700 -0.076 0.000 0.842 101 T N -0.515 114.029 114.554 -0.016 0.000 3.067 101 T HA 0.254 4.604 4.350 -0.000 0.000 0.257 101 T C 0.980 175.668 174.700 -0.021 0.000 1.105 101 T CA 0.688 62.780 62.100 -0.013 0.000 1.104 101 T CB -0.199 68.665 68.868 -0.006 0.000 0.925 101 T HN 0.449 nan 8.240 nan 0.000 0.498 102 G N 0.347 109.126 108.800 -0.034 0.000 3.253 102 G HA2 0.416 4.376 3.960 -0.000 0.000 0.175 102 G HA3 0.416 4.376 3.960 -0.000 0.000 0.175 102 G C -1.651 173.208 174.900 -0.068 0.000 1.098 102 G CA -0.416 44.663 45.100 -0.036 0.000 0.790 102 G HN 0.183 nan 8.290 nan 0.000 0.648 103 D N 1.564 121.925 120.400 -0.064 0.000 2.339 103 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 103 D C -0.995 175.215 176.300 -0.150 0.000 1.183 103 D CA -1.913 52.025 54.000 -0.105 0.000 0.859 103 D CB 1.891 42.661 40.800 -0.049 0.000 1.067 103 D HN -0.041 nan 8.370 nan 0.000 0.484 104 P HA -0.188 nan 4.420 nan 0.000 0.216 104 P C 1.740 178.911 177.300 -0.215 0.000 1.150 104 P CA 0.972 63.851 63.100 -0.368 0.000 0.837 104 P CB 0.278 31.444 31.700 -0.889 0.000 0.786 105 M N -0.087 119.376 119.600 -0.228 0.000 2.086 105 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 105 M C 2.120 178.507 176.300 0.144 0.000 1.067 105 M CA 1.874 57.132 55.300 -0.070 0.000 1.116 105 M CB -1.037 31.468 32.600 -0.158 0.000 1.348 105 M HN 0.023 nan 8.290 nan 0.000 0.407 106 K N -0.072 120.396 120.400 0.114 0.000 2.155 106 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 106 K C 1.195 177.883 176.600 0.148 0.000 1.052 106 K CA 0.892 57.268 56.287 0.149 0.000 0.948 106 K CB -0.031 32.520 32.500 0.086 0.000 0.728 106 K HN 0.272 nan 8.250 nan 0.000 0.448 107 D N -0.034 120.425 120.400 0.099 0.000 2.349 107 D HA 0.026 4.666 4.640 -0.000 0.000 0.215 107 D C 0.575 176.972 176.300 0.161 0.000 1.016 107 D CA 0.516 54.581 54.000 0.108 0.000 0.870 107 D CB 0.341 41.157 40.800 0.027 0.000 0.917 107 D HN 0.315 nan 8.370 nan 0.000 0.524 108 G N 1.280 110.212 108.800 0.220 0.000 2.351 108 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.297 108 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.297 108 G C 0.315 175.222 174.900 0.010 0.000 1.054 108 G CA 0.620 45.877 45.100 0.261 0.000 1.123 108 G HN 0.426 nan 8.290 nan 0.000 0.512 109 V N -2.560 117.370 119.914 0.027 0.000 3.141 109 V HA 1.031 5.151 4.120 -0.000 0.000 0.312 109 V C 1.370 177.520 176.094 0.094 0.000 1.157 109 V CA 0.228 62.527 62.300 -0.002 0.000 1.041 109 V CB 1.437 33.246 31.823 -0.024 0.000 1.071 109 V HN 2.395 nan 8.190 nan 0.000 0.441 110 G N 1.504 110.359 108.800 0.091 0.000 2.552 110 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 110 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 110 G C -1.226 173.741 174.900 0.110 0.000 1.234 110 G CA 0.253 45.445 45.100 0.152 0.000 0.944 110 G HN 1.023 nan 8.290 nan 0.000 0.568 111 P HA 0.184 nan 4.420 nan 0.000 0.239 111 P C 1.032 178.374 177.300 0.070 0.000 1.184 111 P CA 1.839 64.950 63.100 0.017 0.000 0.760 111 P CB -0.068 31.573 31.700 -0.097 0.000 0.884 112 A N -0.692 122.224 122.820 0.160 0.000 2.379 112 A HA 0.256 4.576 4.320 -0.000 0.000 0.236 112 A C 1.033 178.731 177.584 0.190 0.000 1.272 112 A CA -0.076 52.059 52.037 0.165 0.000 0.886 112 A CB -0.463 18.649 19.000 0.186 0.000 0.962 112 A HN 0.081 nan 8.150 nan 0.000 0.504 113 S N 1.237 117.009 115.700 0.120 0.000 2.576 113 S HA 0.352 4.822 4.470 -0.000 0.000 0.272 113 S C -0.211 174.491 174.600 0.169 0.000 1.352 113 S CA 0.099 58.331 58.200 0.053 0.000 1.021 113 S CB 0.158 63.340 63.200 -0.031 0.000 0.887 113 S HN 0.672 nan 8.310 nan 0.000 0.542 114 W N -0.286 121.032 121.300 0.029 0.000 3.107 114 W HA 0.697 5.357 4.660 -0.000 0.000 0.331 114 W C -1.873 174.654 176.519 0.014 0.000 1.204 114 W CA -1.031 56.329 57.345 0.024 0.000 1.184 114 W CB 0.181 29.657 29.460 0.028 0.000 1.421 114 W HN 0.269 nan 8.180 nan 0.000 0.544 115 V N 2.222 122.310 119.914 0.290 0.000 2.713 115 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 115 V C 0.599 176.901 176.094 0.345 0.000 1.052 115 V CA -0.723 61.664 62.300 0.146 0.000 0.967 115 V CB 1.465 33.340 31.823 0.086 0.000 1.019 115 V HN 0.709 nan 8.190 nan 0.000 0.459 116 A N 4.459 127.410 122.820 0.217 0.000 3.063 116 A HA 0.314 4.634 4.320 -0.000 0.000 0.263 116 A C 0.719 178.402 177.584 0.166 0.000 1.736 116 A CA -0.219 51.991 52.037 0.288 0.000 1.408 116 A CB -0.728 18.387 19.000 0.192 0.000 1.108 116 A HN 0.798 nan 8.150 nan 0.000 0.621 117 R N 0.334 120.928 120.500 0.156 0.000 2.726 117 R HA 0.240 4.580 4.340 -0.000 0.000 0.272 117 R C 0.634 176.976 176.300 0.071 0.000 1.097 117 R CA -0.700 55.455 56.100 0.091 0.000 1.198 117 R CB 0.594 30.941 30.300 0.079 0.000 1.114 117 R HN 0.654 nan 8.270 nan 0.000 0.550 118 R N 1.167 121.696 120.500 0.050 0.000 2.585 118 R HA -0.129 4.211 4.340 -0.000 0.000 0.275 118 R C -0.204 176.114 176.300 0.029 0.000 1.018 118 R CA 0.323 56.446 56.100 0.039 0.000 1.072 118 R CB 0.284 30.604 30.300 0.033 0.000 0.953 118 R HN 0.496 nan 8.270 nan 0.000 0.419 119 D N 4.891 125.303 120.400 0.021 0.000 3.085 119 D HA 0.191 4.830 4.640 -0.000 0.000 0.243 119 D C -0.737 175.565 176.300 0.003 0.000 1.232 119 D CA 0.084 54.085 54.000 0.002 0.000 0.913 119 D CB -0.291 40.505 40.800 -0.005 0.000 1.108 119 D HN 0.318 nan 8.370 nan 0.000 0.468 120 L N 0.247 121.477 121.223 0.011 0.000 2.376 120 L HA 0.553 4.893 4.340 -0.000 0.000 0.258 120 L C -2.381 174.501 176.870 0.019 0.000 1.013 120 L CA -2.393 52.456 54.840 0.014 0.000 0.822 120 L CB 2.566 44.636 42.059 0.020 0.000 1.388 120 L HN -0.136 nan 8.230 nan 0.000 0.413 121 P HA 0.133 nan 4.420 nan 0.000 0.277 121 P C -1.101 176.219 177.300 0.033 0.000 1.240 121 P CA -0.449 62.670 63.100 0.033 0.000 0.798 121 P CB 0.653 32.375 31.700 0.036 0.000 0.979 122 E N 1.209 121.436 120.200 0.045 0.000 2.383 122 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 122 E C -0.991 175.626 176.600 0.028 0.000 1.050 122 E CA -0.316 56.110 56.400 0.043 0.000 0.896 122 E CB 0.256 29.987 29.700 0.052 0.000 0.982 122 E HN 0.165 nan 8.360 nan 0.000 0.424 123 L N 3.819 125.053 121.223 0.018 0.000 2.334 123 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 123 L C -0.178 176.695 176.870 0.004 0.000 1.013 123 L CA -0.522 54.288 54.840 -0.050 0.000 0.816 123 L CB 1.440 43.355 42.059 -0.239 0.000 1.278 123 L HN 0.677 nan 8.230 nan 0.000 0.431 124 D N 0.448 120.844 120.400 -0.007 0.000 2.447 124 D HA 0.228 4.868 4.640 -0.000 0.000 0.265 124 D C 1.253 177.582 176.300 0.047 0.000 1.250 124 D CA -0.032 53.993 54.000 0.042 0.000 1.046 124 D CB 0.223 41.071 40.800 0.080 0.000 1.095 124 D HN 0.556 nan 8.370 nan 0.000 0.555 125 G N -1.806 106.996 108.800 0.003 0.000 2.501 125 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 125 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 125 G C 0.965 175.759 174.900 -0.177 0.000 1.114 125 G CA 0.629 45.678 45.100 -0.085 0.000 0.757 125 G HN 0.579 nan 8.290 nan 0.000 0.559 126 H N -0.442 118.624 119.070 -0.006 0.000 2.549 126 H HA 0.233 4.789 4.556 -0.000 0.000 0.279 126 H C 2.068 177.129 175.328 -0.445 0.000 1.018 126 H CA 0.381 56.339 56.048 -0.149 0.000 1.175 126 H CB 0.464 30.152 29.762 -0.122 0.000 1.485 126 H HN 0.401 nan 8.280 nan 0.000 0.543 127 G N 1.048 109.615 108.800 -0.390 0.000 2.179 127 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 127 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 127 G C -0.120 174.492 174.900 -0.480 0.000 0.977 127 G CA 0.121 44.778 45.100 -0.738 0.000 0.641 127 G HN 0.536 nan 8.290 nan 0.000 0.533 128 H N 0.297 119.304 119.070 -0.106 0.000 2.482 128 H HA 0.494 5.050 4.556 -0.000 0.000 0.344 128 H C 0.456 175.742 175.328 -0.070 0.000 1.151 128 H CA -0.889 55.118 56.048 -0.067 0.000 1.300 128 H CB 0.530 30.280 29.762 -0.020 0.000 1.494 128 H HN 0.103 nan 8.280 nan 0.000 0.542 129 N N 1.805 120.550 118.700 0.074 0.000 2.359 129 N HA -0.103 4.637 4.740 -0.000 0.000 0.261 129 N C 1.159 176.685 175.510 0.027 0.000 1.267 129 N CA 0.316 53.381 53.050 0.026 0.000 0.864 129 N CB 0.604 39.096 38.487 0.008 0.000 1.063 129 N HN 0.637 nan 8.380 nan 0.000 0.474 130 K N 2.435 122.854 120.400 0.032 0.000 2.148 130 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 130 K C 0.033 176.646 176.600 0.022 0.000 1.050 130 K CA 0.896 57.203 56.287 0.034 0.000 0.942 130 K CB 0.216 32.745 32.500 0.048 0.000 0.724 130 K HN 0.530 nan 8.250 nan 0.000 0.446 131 I N 1.784 122.387 120.570 0.056 0.000 2.406 131 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 131 I C -0.865 175.264 176.117 0.021 0.000 0.999 131 I CA -0.800 60.559 61.300 0.097 0.000 1.124 131 I CB 1.970 40.130 38.000 0.267 0.000 1.289 131 I HN -0.043 nan 8.210 nan 0.000 0.441 132 K N 6.620 126.932 120.400 -0.147 0.000 2.508 132 K HA 0.488 4.808 4.320 -0.000 0.000 0.260 132 K C -2.778 173.381 176.600 -0.734 0.000 0.949 132 K CA -1.748 54.268 56.287 -0.451 0.000 0.834 132 K CB 2.673 34.953 32.500 -0.367 0.000 1.365 132 K HN 0.240 nan 8.250 nan 0.000 0.437 133 P HA -0.005 nan 4.420 nan 0.000 0.271 133 P C 0.296 177.279 177.300 -0.529 0.000 1.216 133 P CA 0.044 62.384 63.100 -1.268 0.000 0.776 133 P CB 0.781 31.736 31.700 -1.241 0.000 0.881 134 M N 3.597 123.026 119.600 -0.286 0.000 2.144 134 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 134 M C 2.002 178.247 176.300 -0.092 0.000 1.067 134 M CA 2.113 57.334 55.300 -0.131 0.000 1.095 134 M CB -0.356 32.241 32.600 -0.004 0.000 1.365 134 M HN 0.319 nan 8.290 nan 0.000 0.406 135 K N -0.521 119.817 120.400 -0.105 0.000 2.280 135 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 135 K C 1.251 177.797 176.600 -0.091 0.000 1.047 135 K CA 1.483 57.730 56.287 -0.067 0.000 0.942 135 K CB -0.341 32.125 32.500 -0.057 0.000 0.739 135 K HN 0.354 nan 8.250 nan 0.000 0.457 136 A N 0.701 123.423 122.820 -0.163 0.000 2.348 136 A HA 0.450 4.770 4.320 -0.000 0.000 0.224 136 A C 0.656 178.150 177.584 -0.150 0.000 1.227 136 A CA -0.003 51.936 52.037 -0.162 0.000 0.885 136 A CB 0.217 19.081 19.000 -0.226 0.000 0.933 136 A HN 0.367 nan 8.150 nan 0.000 0.506 137 A N 0.739 123.480 122.820 -0.130 0.000 2.273 137 A HA 0.666 4.986 4.320 -0.000 0.000 0.320 137 A C 0.509 178.157 177.584 0.108 0.000 1.358 137 A CA 0.076 52.053 52.037 -0.100 0.000 0.910 137 A CB -0.159 18.646 19.000 -0.324 0.000 1.159 137 A HN 1.083 nan 8.150 nan 0.000 0.526 138 A N 2.059 124.940 122.820 0.102 0.000 2.522 138 A HA 0.476 4.796 4.320 -0.000 0.000 0.256 138 A C 1.600 179.308 177.584 0.207 0.000 1.086 138 A CA 0.874 52.983 52.037 0.119 0.000 0.763 138 A CB -0.681 18.350 19.000 0.051 0.000 1.024 138 A HN 2.630 nan 8.150 nan 0.000 0.502 139 G N 1.764 110.653 108.800 0.149 0.000 2.241 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 139 G C 0.071 175.036 174.900 0.108 0.000 0.998 139 G CA 0.221 45.373 45.100 0.087 0.000 0.621 139 G HN 0.663 nan 8.290 nan 0.000 0.519 140 F N 3.520 123.522 119.950 0.087 0.000 2.429 140 F HA 0.660 5.187 4.527 -0.000 0.000 0.348 140 F C 1.195 177.068 175.800 0.122 0.000 1.109 140 F CA 0.570 58.601 58.000 0.051 0.000 1.232 140 F CB 0.778 39.768 39.000 -0.017 0.000 1.157 140 F HN 0.489 nan 8.300 nan 0.000 0.564 141 H N -0.730 118.414 119.070 0.123 0.000 2.967 141 H HA 0.375 4.931 4.556 -0.000 0.000 0.318 141 H C -1.631 173.739 175.328 0.070 0.000 1.375 141 H CA -1.133 54.963 56.048 0.079 0.000 1.132 141 H CB 0.235 30.014 29.762 0.029 0.000 1.848 141 H HN 0.286 nan 8.280 nan 0.000 0.524 142 V N 2.163 122.133 119.914 0.094 0.000 2.585 142 V HA 0.056 4.176 4.120 -0.000 0.000 0.296 142 V C 1.268 177.399 176.094 0.061 0.000 1.035 142 V CA 1.022 63.348 62.300 0.043 0.000 1.084 142 V CB 1.080 32.951 31.823 0.080 0.000 0.953 142 V HN 0.901 nan 8.190 nan 0.000 0.483 143 S N 2.246 117.935 115.700 -0.019 0.000 2.578 143 S HA 0.685 5.155 4.470 -0.000 0.000 0.228 143 S C 0.246 174.866 174.600 0.033 0.000 1.022 143 S CA 0.278 58.490 58.200 0.019 0.000 0.967 143 S CB 0.683 63.840 63.200 -0.070 0.000 0.914 143 S HN 1.364 nan 8.310 nan 0.000 0.515 144 A N -0.135 122.701 122.820 0.026 0.000 2.590 144 A HA 0.730 5.050 4.320 -0.000 0.000 0.294 144 A C 0.183 177.783 177.584 0.027 0.000 1.046 144 A CA -0.126 51.926 52.037 0.026 0.000 0.684 144 A CB 0.334 19.344 19.000 0.017 0.000 1.279 144 A HN 1.802 nan 8.150 nan 0.000 0.415 145 G N 0.258 109.074 108.800 0.027 0.000 2.756 145 G HA2 0.344 4.304 3.960 -0.000 0.000 0.678 145 G HA3 0.344 4.304 3.960 -0.000 0.000 0.678 145 G C -0.353 174.566 174.900 0.032 0.000 1.349 145 G CA 0.026 45.142 45.100 0.027 0.000 0.847 145 G HN 1.978 nan 8.290 nan 0.000 0.548 146 K N 0.604 121.023 120.400 0.032 0.000 2.412 146 K HA 0.259 4.579 4.320 -0.000 0.000 0.284 146 K C 0.659 177.284 176.600 0.042 0.000 1.046 146 K CA -0.179 56.129 56.287 0.035 0.000 0.999 146 K CB 0.352 32.872 32.500 0.033 0.000 0.941 146 K HN 0.637 nan 8.250 nan 0.000 0.474 147 N N 6.590 125.317 118.700 0.044 0.000 2.427 147 N HA 0.030 4.769 4.740 -0.000 0.000 0.269 147 N C -1.766 173.775 175.510 0.052 0.000 1.235 147 N CA -1.664 51.417 53.050 0.052 0.000 0.934 147 N CB 0.943 39.462 38.487 0.054 0.000 1.121 147 N HN 0.505 nan 8.380 nan 0.000 0.480 148 P HA -0.014 nan 4.420 nan 0.000 0.229 148 P C 0.508 177.845 177.300 0.061 0.000 1.160 148 P CA 0.437 63.573 63.100 0.060 0.000 0.777 148 P CB 0.368 32.109 31.700 0.069 0.000 0.814 149 I N 0.607 121.216 120.570 0.064 0.000 2.742 149 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 149 I C 1.669 177.815 176.117 0.049 0.000 1.186 149 I CA 1.432 62.769 61.300 0.063 0.000 1.417 149 I CB -0.461 37.578 38.000 0.065 0.000 1.377 149 I HN 0.193 nan 8.210 nan 0.000 0.556 150 G N 5.177 114.003 108.800 0.044 0.000 2.232 150 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 150 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 150 G C 0.180 175.097 174.900 0.028 0.000 0.996 150 G CA -0.609 44.511 45.100 0.033 0.000 0.626 150 G HN 0.446 nan 8.290 nan 0.000 0.509 151 L N 3.058 124.302 121.223 0.034 0.000 2.417 151 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 151 L C -1.365 175.518 176.870 0.022 0.000 1.158 151 L CA -1.834 53.024 54.840 0.030 0.000 0.819 151 L CB 0.724 42.806 42.059 0.038 0.000 1.112 151 L HN 0.043 nan 8.230 nan 0.000 0.458 152 P HA 0.120 nan 4.420 nan 0.000 0.278 152 P C -0.965 176.331 177.300 -0.006 0.000 1.238 152 P CA -0.294 62.803 63.100 -0.006 0.000 0.794 152 P CB 1.454 33.149 31.700 -0.008 0.000 0.955 153 V N 3.876 123.761 119.914 -0.049 0.000 2.370 153 V HA 0.377 4.497 4.120 -0.000 0.000 0.283 153 V C 0.804 176.825 176.094 -0.121 0.000 1.023 153 V CA -0.527 61.737 62.300 -0.061 0.000 0.857 153 V CB 0.932 32.703 31.823 -0.085 0.000 0.985 153 V HN 0.534 nan 8.190 nan 0.000 0.443 154 R N 2.765 123.246 120.500 -0.031 0.000 2.460 154 R HA 0.680 5.020 4.340 -0.000 0.000 0.303 154 R C 0.294 176.551 176.300 -0.072 0.000 0.968 154 R CA -0.255 55.837 56.100 -0.012 0.000 0.889 154 R CB 1.672 32.066 30.300 0.157 0.000 1.123 154 R HN 0.880 nan 8.270 nan 0.000 0.455 155 G N 0.638 109.418 108.800 -0.034 0.000 2.511 155 G HA2 0.168 4.128 3.960 -0.000 0.000 0.316 155 G HA3 0.168 4.128 3.960 -0.000 0.000 0.316 155 G C 0.966 175.875 174.900 0.015 0.000 1.210 155 G CA -0.521 44.606 45.100 0.047 0.000 0.969 155 G HN 0.978 nan 8.290 nan 0.000 0.492 156 C N -0.593 118.723 119.300 0.027 0.000 2.422 156 C HA -0.002 4.458 4.460 -0.000 0.000 0.286 156 C C 1.594 176.655 174.990 0.119 0.000 1.412 156 C CA 0.820 59.897 59.018 0.100 0.000 1.786 156 C CB -0.883 26.900 27.740 0.072 0.000 1.835 156 C HN 0.663 nan 8.230 nan 0.000 0.533 157 D N 0.740 121.198 120.400 0.096 0.000 2.328 157 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 157 D C 1.153 177.499 176.300 0.078 0.000 1.066 157 D CA -0.033 54.014 54.000 0.078 0.000 0.861 157 D CB -0.692 40.147 40.800 0.066 0.000 0.912 157 D HN 0.675 nan 8.370 nan 0.000 0.521 158 L N -0.826 120.464 121.223 0.112 0.000 4.232 158 L HA -0.198 4.141 4.340 -0.000 0.000 0.415 158 L C -0.467 176.440 176.870 0.062 0.000 1.168 158 L CA 0.873 55.778 54.840 0.110 0.000 0.966 158 L CB -1.417 40.690 42.059 0.079 0.000 2.052 158 L HN 0.161 nan 8.230 nan 0.000 0.887 159 E N 0.358 120.581 120.200 0.039 0.000 2.207 159 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 159 E C 0.129 176.703 176.600 -0.043 0.000 0.927 159 E CA -0.863 55.538 56.400 0.002 0.000 0.799 159 E CB 2.280 31.981 29.700 0.000 0.000 1.172 159 E HN 0.152 nan 8.360 nan 0.000 0.404 160 I N 1.648 122.182 120.570 -0.061 0.000 2.471 160 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 160 I C 1.012 177.013 176.117 -0.194 0.000 1.079 160 I CA 0.215 61.447 61.300 -0.113 0.000 1.398 160 I CB 1.007 38.964 38.000 -0.072 0.000 1.403 160 I HN 0.597 nan 8.210 nan 0.000 0.530 161 A N 4.790 127.388 122.820 -0.370 0.000 2.288 161 A HA 0.633 4.953 4.320 -0.000 0.000 0.216 161 A C 0.818 178.165 177.584 -0.395 0.000 1.199 161 A CA 0.596 52.316 52.037 -0.529 0.000 0.891 161 A CB 0.267 18.475 19.000 -1.319 0.000 0.923 161 A HN 0.881 nan 8.150 nan 0.000 0.500 162 G N -0.352 108.275 108.800 -0.290 0.000 2.335 162 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 162 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 162 G C -1.560 173.285 174.900 -0.093 0.000 1.261 162 G CA -0.123 44.884 45.100 -0.155 0.000 0.871 162 G HN 0.650 nan 8.290 nan 0.000 0.491 163 K N -0.837 119.539 120.400 -0.040 0.000 2.502 163 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 163 K C -1.094 175.520 176.600 0.022 0.000 0.938 163 K CA -0.849 55.433 56.287 -0.008 0.000 0.819 163 K CB 2.530 35.028 32.500 -0.003 0.000 1.333 163 K HN 0.430 nan 8.250 nan 0.000 0.434 164 V N 3.270 123.207 119.914 0.038 0.000 2.479 164 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 164 V C 1.119 177.252 176.094 0.065 0.000 1.031 164 V CA -0.174 62.164 62.300 0.064 0.000 1.038 164 V CB 0.798 32.664 31.823 0.072 0.000 0.981 164 V HN 0.737 nan 8.190 nan 0.000 0.478 165 V N 0.049 120.011 119.914 0.080 0.000 3.643 165 V HA 0.499 4.619 4.120 -0.000 0.000 0.280 165 V C 0.245 176.398 176.094 0.098 0.000 1.351 165 V CA 0.446 62.792 62.300 0.077 0.000 1.073 165 V CB 0.384 32.249 31.823 0.070 0.000 0.863 165 V HN 0.810 nan 8.190 nan 0.000 0.436 166 D N -1.145 119.336 120.400 0.135 0.000 2.808 166 D HA 0.445 5.085 4.640 -0.000 0.000 0.294 166 D C -1.727 174.706 176.300 0.221 0.000 1.278 166 D CA -0.420 53.672 54.000 0.153 0.000 0.756 166 D CB 1.693 42.583 40.800 0.150 0.000 1.271 166 D HN 0.121 nan 8.370 nan 0.000 0.425 167 I N 1.088 121.781 120.570 0.204 0.000 2.465 167 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 167 I C -0.753 175.537 176.117 0.287 0.000 1.014 167 I CA -0.752 60.697 61.300 0.248 0.000 1.093 167 I CB 1.618 39.711 38.000 0.154 0.000 1.267 167 I HN 0.210 nan 8.210 nan 0.000 0.431 168 W N 6.766 128.119 121.300 0.089 0.000 2.335 168 W HA 0.518 5.178 4.660 -0.000 0.000 0.307 168 W C -0.098 176.462 176.519 0.068 0.000 1.117 168 W CA -0.665 56.727 57.345 0.079 0.000 1.228 168 W CB 1.296 30.839 29.460 0.138 0.000 1.240 168 W HN 0.157 nan 8.180 nan 0.000 0.468 169 V N 0.576 120.542 119.914 0.087 0.000 2.850 169 V HA 0.508 4.628 4.120 -0.000 0.000 0.315 169 V C -0.361 175.707 176.094 -0.043 0.000 1.064 169 V CA -0.993 61.310 62.300 0.004 0.000 0.979 169 V CB 2.072 33.824 31.823 -0.118 0.000 1.039 169 V HN 0.450 nan 8.190 nan 0.000 0.452 170 D N 2.383 122.773 120.400 -0.017 0.000 2.347 170 D HA 0.265 4.904 4.640 -0.000 0.000 0.235 170 D C 1.084 177.342 176.300 -0.070 0.000 1.149 170 D CA -0.379 53.615 54.000 -0.010 0.000 0.850 170 D CB 1.337 42.156 40.800 0.033 0.000 1.061 170 D HN 0.468 nan 8.370 nan 0.000 0.487 171 I N 5.561 126.039 120.570 -0.154 0.000 2.113 171 I HA -0.168 4.002 4.170 -0.000 0.000 0.238 171 I C -0.645 175.542 176.117 0.117 0.000 1.070 171 I CA 1.015 62.201 61.300 -0.190 0.000 1.332 171 I CB -2.340 35.556 38.000 -0.174 0.000 1.044 171 I HN 0.417 nan 8.210 nan 0.000 0.402 172 P HA -0.128 nan 4.420 nan 0.000 0.217 172 P C 1.130 178.499 177.300 0.115 0.000 1.150 172 P CA 1.396 64.570 63.100 0.124 0.000 0.832 172 P CB -0.044 31.709 31.700 0.090 0.000 0.787 173 E N -0.919 119.338 120.200 0.095 0.000 2.481 173 E HA 0.059 4.408 4.350 -0.000 0.000 0.198 173 E C -0.222 176.441 176.600 0.105 0.000 1.027 173 E CA -0.129 56.320 56.400 0.082 0.000 0.900 173 E CB -0.169 29.563 29.700 0.053 0.000 0.993 173 E HN 0.270 nan 8.360 nan 0.000 0.482 174 Q N 0.482 120.389 119.800 0.178 0.000 2.429 174 Q HA -0.216 4.124 4.340 -0.000 0.000 0.365 174 Q C -0.357 175.730 176.000 0.146 0.000 1.384 174 Q CA 0.783 56.743 55.803 0.263 0.000 1.089 174 Q CB -1.666 27.199 28.738 0.212 0.000 1.264 174 Q HN 0.396 nan 8.270 nan 0.000 0.342 175 M N -2.747 116.918 119.600 0.108 0.000 2.578 175 M HA 0.792 5.272 4.480 -0.000 0.000 0.276 175 M C -1.299 175.036 176.300 0.057 0.000 1.245 175 M CA -0.779 54.561 55.300 0.066 0.000 0.871 175 M CB 1.740 34.364 32.600 0.038 0.000 1.722 175 M HN 0.059 nan 8.290 nan 0.000 0.473 176 A N 1.683 124.532 122.820 0.048 0.000 2.362 176 A HA 0.580 4.900 4.320 -0.000 0.000 0.276 176 A C 0.305 177.898 177.584 0.013 0.000 1.153 176 A CA -0.537 51.534 52.037 0.057 0.000 0.813 176 A CB 0.225 19.260 19.000 0.058 0.000 1.081 176 A HN 0.980 nan 8.150 nan 0.000 0.507 177 R N 1.005 121.523 120.500 0.030 0.000 2.257 177 R HA 0.288 4.628 4.340 -0.000 0.000 0.195 177 R C -0.899 175.174 176.300 -0.378 0.000 0.921 177 R CA 0.658 56.662 56.100 -0.160 0.000 1.069 177 R CB 0.432 30.673 30.300 -0.098 0.000 1.115 177 R HN 0.686 nan 8.270 nan 0.000 0.571 178 F N -0.066 119.932 119.950 0.080 0.000 2.643 178 F HA 0.467 4.994 4.527 -0.000 0.000 0.314 178 F C -0.660 175.180 175.800 0.068 0.000 1.096 178 F CA -0.903 57.108 58.000 0.019 0.000 0.953 178 F CB 1.601 40.534 39.000 -0.113 0.000 1.345 178 F HN -0.308 nan 8.300 nan 0.000 0.468 179 L N 1.443 122.815 121.223 0.249 0.000 2.341 179 L HA 0.452 4.791 4.340 -0.000 0.000 0.278 179 L C -0.535 176.407 176.870 0.120 0.000 1.005 179 L CA -0.641 54.310 54.840 0.186 0.000 0.818 179 L CB 1.983 44.126 42.059 0.140 0.000 1.259 179 L HN 0.632 nan 8.230 nan 0.000 0.418 180 E N 2.803 123.092 120.200 0.149 0.000 2.167 180 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 180 E C -1.440 175.212 176.600 0.086 0.000 1.016 180 E CA -0.565 55.878 56.400 0.071 0.000 0.817 180 E CB 1.446 31.288 29.700 0.237 0.000 1.080 180 E HN 0.300 nan 8.360 nan 0.000 0.397 181 V N 4.745 124.694 119.914 0.058 0.000 2.417 181 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 181 V C -0.109 176.015 176.094 0.049 0.000 1.024 181 V CA -0.762 61.581 62.300 0.072 0.000 0.861 181 V CB 1.504 33.404 31.823 0.127 0.000 0.985 181 V HN 0.748 nan 8.190 nan 0.000 0.436 182 E N 4.340 124.560 120.200 0.033 0.000 2.227 182 E HA 0.537 4.887 4.350 -0.000 0.000 0.282 182 E C -0.991 175.608 176.600 -0.001 0.000 1.015 182 E CA -0.482 55.929 56.400 0.018 0.000 0.823 182 E CB 1.020 30.731 29.700 0.018 0.000 1.081 182 E HN 0.579 nan 8.360 nan 0.000 0.396 183 L N 3.687 124.910 121.223 0.000 0.000 2.448 183 L HA 0.288 4.628 4.340 -0.000 0.000 0.258 183 L C 1.249 178.109 176.870 -0.017 0.000 1.104 183 L CA -0.981 53.851 54.840 -0.014 0.000 0.800 183 L CB 0.396 42.461 42.059 0.009 0.000 1.241 183 L HN 0.465 nan 8.230 nan 0.000 0.472 184 K N 0.898 121.284 120.400 -0.024 0.000 2.281 184 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 184 K C 1.218 177.812 176.600 -0.010 0.000 1.046 184 K CA 1.125 57.400 56.287 -0.019 0.000 0.938 184 K CB -0.415 32.073 32.500 -0.021 0.000 0.737 184 K HN 0.685 nan 8.250 nan 0.000 0.458 185 D N -1.858 118.538 120.400 -0.007 0.000 2.340 185 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 185 D C 1.129 177.427 176.300 -0.005 0.000 1.039 185 D CA 0.790 54.786 54.000 -0.005 0.000 0.866 185 D CB 0.067 40.864 40.800 -0.005 0.000 0.913 185 D HN 0.196 nan 8.370 nan 0.000 0.523 186 G N 0.170 108.968 108.800 -0.004 0.000 2.234 186 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.235 186 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.235 186 G C 0.504 175.404 174.900 0.000 0.000 0.997 186 G CA 0.414 45.513 45.100 -0.001 0.000 0.623 186 G HN 0.817 nan 8.290 nan 0.000 0.514 187 S N 0.194 115.891 115.700 -0.004 0.000 2.645 187 S HA 0.744 5.214 4.470 -0.000 0.000 0.266 187 S C 0.314 174.912 174.600 -0.003 0.000 1.258 187 S CA 0.829 59.024 58.200 -0.007 0.000 0.990 187 S CB 1.771 64.961 63.200 -0.018 0.000 0.967 187 S HN 1.705 nan 8.310 nan 0.000 0.556 188 T N -1.408 113.140 114.554 -0.010 0.000 2.907 188 T HA 0.820 5.170 4.350 -0.000 0.000 0.290 188 T C -0.894 173.776 174.700 -0.050 0.000 1.066 188 T CA -1.135 60.960 62.100 -0.009 0.000 1.012 188 T CB 1.303 70.178 68.868 0.012 0.000 1.184 188 T HN 0.670 nan 8.240 nan 0.000 0.522 189 R N 0.185 120.651 120.500 -0.056 0.000 2.774 189 R HA 0.546 4.886 4.340 -0.000 0.000 0.272 189 R C -1.199 174.999 176.300 -0.171 0.000 1.000 189 R CA -0.857 55.171 56.100 -0.121 0.000 0.906 189 R CB 1.747 32.013 30.300 -0.058 0.000 1.227 189 R HN 0.703 nan 8.270 nan 0.000 0.468 190 L N 2.196 123.239 121.223 -0.300 0.000 2.309 190 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 190 L C -0.421 176.388 176.870 -0.102 0.000 1.036 190 L CA -0.970 53.652 54.840 -0.362 0.000 0.806 190 L CB 0.992 42.525 42.059 -0.877 0.000 1.220 190 L HN 0.121 nan 8.230 nan 0.000 0.429 191 L N 4.009 125.280 121.223 0.081 0.000 2.356 191 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 191 L C -2.305 174.715 176.870 0.249 0.000 0.996 191 L CA -1.796 53.128 54.840 0.139 0.000 0.822 191 L CB 1.843 43.964 42.059 0.104 0.000 1.256 191 L HN 0.224 nan 8.230 nan 0.000 0.413 192 P HA 0.042 nan 4.420 nan 0.000 0.262 192 P C 0.817 178.065 177.300 -0.087 0.000 1.182 192 P CA -0.028 63.020 63.100 -0.087 0.000 0.761 192 P CB 0.612 32.267 31.700 -0.074 0.000 0.795 193 M N 3.826 123.324 119.600 -0.170 0.000 2.202 193 M HA -0.213 4.266 4.480 -0.000 0.000 0.262 193 M C 1.293 177.561 176.300 -0.054 0.000 1.063 193 M CA 2.035 57.292 55.300 -0.072 0.000 1.097 193 M CB -0.824 31.726 32.600 -0.084 0.000 1.382 193 M HN 0.279 nan 8.290 nan 0.000 0.413 194 Q N -1.157 118.591 119.800 -0.086 0.000 2.515 194 Q HA 0.059 4.399 4.340 -0.000 0.000 0.212 194 Q C 0.720 176.702 176.000 -0.030 0.000 0.970 194 Q CA 0.791 56.561 55.803 -0.054 0.000 0.941 194 Q CB -0.129 28.569 28.738 -0.068 0.000 0.998 194 Q HN 0.412 nan 8.270 nan 0.000 0.518 195 M N -0.106 119.480 119.600 -0.025 0.000 2.405 195 M HA 0.249 4.729 4.480 -0.000 0.000 0.292 195 M C -0.253 176.053 176.300 0.010 0.000 1.111 195 M CA -0.092 55.202 55.300 -0.010 0.000 0.979 195 M CB 0.387 32.977 32.600 -0.017 0.000 1.426 195 M HN -0.021 nan 8.290 nan 0.000 0.509 196 V N -1.196 118.732 119.914 0.025 0.000 2.914 196 V HA 0.816 4.936 4.120 -0.000 0.000 0.314 196 V C -0.912 175.219 176.094 0.061 0.000 1.084 196 V CA -1.019 61.311 62.300 0.050 0.000 0.963 196 V CB 2.845 34.707 31.823 0.065 0.000 1.025 196 V HN 0.155 nan 8.190 nan 0.000 0.432 197 K N 2.494 122.949 120.400 0.091 0.000 2.425 197 K HA 0.655 4.975 4.320 -0.000 0.000 0.259 197 K C -1.193 175.464 176.600 0.094 0.000 0.978 197 K CA -0.509 55.834 56.287 0.095 0.000 0.883 197 K CB 1.356 33.933 32.500 0.128 0.000 1.110 197 K HN 0.755 nan 8.250 nan 0.000 0.436 198 V N 5.886 125.841 119.914 0.068 0.000 2.408 198 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 198 V C 0.149 176.275 176.094 0.054 0.000 1.047 198 V CA -0.276 62.062 62.300 0.063 0.000 0.937 198 V CB 0.718 32.573 31.823 0.053 0.000 0.999 198 V HN 0.756 nan 8.190 nan 0.000 0.472 199 Q N 2.403 122.236 119.800 0.055 0.000 2.385 199 Q HA 0.365 4.705 4.340 -0.000 0.000 0.262 199 Q C 1.304 177.325 176.000 0.034 0.000 1.050 199 Q CA -0.170 55.657 55.803 0.040 0.000 0.903 199 Q CB 1.497 30.258 28.738 0.038 0.000 1.325 199 Q HN 0.757 nan 8.270 nan 0.000 0.485 200 S N 0.207 115.922 115.700 0.025 0.000 2.402 200 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 200 S C 0.988 175.601 174.600 0.023 0.000 1.021 200 S CA 1.642 59.855 58.200 0.022 0.000 0.974 200 S CB -0.203 63.006 63.200 0.016 0.000 0.800 200 S HN 0.775 nan 8.310 nan 0.000 0.484 201 N N 1.416 120.130 118.700 0.023 0.000 2.170 201 N HA 0.170 4.910 4.740 -0.000 0.000 0.222 201 N C 0.021 175.548 175.510 0.029 0.000 1.218 201 N CA -0.417 52.647 53.050 0.023 0.000 0.889 201 N CB 0.285 38.782 38.487 0.016 0.000 1.083 201 N HN 0.801 nan 8.380 nan 0.000 0.520 202 R N -2.035 118.489 120.500 0.039 0.000 2.774 202 R HA 0.506 4.846 4.340 -0.000 0.000 0.279 202 R C -2.194 174.149 176.300 0.071 0.000 1.022 202 R CA -0.866 55.265 56.100 0.052 0.000 0.855 202 R CB 0.564 30.901 30.300 0.060 0.000 1.279 202 R HN -0.200 nan 8.270 nan 0.000 0.485 203 V N 1.553 121.516 119.914 0.081 0.000 2.378 203 V HA 0.335 4.455 4.120 -0.000 0.000 0.288 203 V C -0.994 175.179 176.094 0.132 0.000 1.016 203 V CA -0.659 61.700 62.300 0.099 0.000 0.840 203 V CB 1.059 32.932 31.823 0.083 0.000 0.994 203 V HN 0.719 nan 8.190 nan 0.000 0.431 204 H N 3.847 122.951 119.070 0.058 0.000 2.489 204 H HA 0.662 5.218 4.556 -0.000 0.000 0.322 204 H C -0.820 174.564 175.328 0.093 0.000 1.091 204 H CA -0.315 55.773 56.048 0.067 0.000 1.291 204 H CB 1.740 31.530 29.762 0.048 0.000 1.436 204 H HN 0.377 nan 8.280 nan 0.000 0.480 205 V N 6.891 126.562 119.914 -0.406 0.000 2.305 205 V HA 0.066 4.186 4.120 -0.000 0.000 0.275 205 V C 1.166 177.086 176.094 -0.291 0.000 1.020 205 V CA -0.619 61.577 62.300 -0.175 0.000 0.811 205 V CB 0.931 32.813 31.823 0.098 0.000 1.031 205 V HN 0.942 nan 8.190 nan 0.000 0.439 206 N N 3.967 122.573 118.700 -0.156 0.000 2.331 206 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 206 N C 1.700 177.197 175.510 -0.023 0.000 1.019 206 N CA 1.307 54.339 53.050 -0.030 0.000 0.881 206 N CB 0.416 38.959 38.487 0.093 0.000 0.972 206 N HN 0.720 nan 8.380 nan 0.000 0.435 207 A N 0.742 123.535 122.820 -0.046 0.000 2.119 207 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 207 A C 0.870 178.406 177.584 -0.081 0.000 1.153 207 A CA 0.463 52.463 52.037 -0.062 0.000 0.692 207 A CB 0.097 19.052 19.000 -0.074 0.000 0.799 207 A HN 0.258 nan 8.150 nan 0.000 0.458 208 L N -0.072 121.105 121.223 -0.076 0.000 2.388 208 L HA 0.400 4.739 4.340 -0.000 0.000 0.264 208 L C -0.134 176.797 176.870 0.101 0.000 0.998 208 L CA -0.827 53.976 54.840 -0.062 0.000 0.817 208 L CB 2.388 44.272 42.059 -0.293 0.000 1.338 208 L HN 0.186 nan 8.230 nan 0.000 0.414 209 S N -0.854 114.920 115.700 0.123 0.000 2.616 209 S HA 0.195 4.665 4.470 -0.000 0.000 0.277 209 S C 1.130 175.912 174.600 0.303 0.000 1.234 209 S CA -0.119 58.181 58.200 0.167 0.000 1.028 209 S CB 1.665 64.926 63.200 0.103 0.000 0.988 209 S HN 0.777 nan 8.310 nan 0.000 0.522 210 S N 0.958 116.791 115.700 0.221 0.000 2.380 210 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 210 S C 1.379 176.113 174.600 0.224 0.000 1.043 210 S CA 1.647 59.936 58.200 0.149 0.000 1.038 210 S CB -1.127 62.066 63.200 -0.012 0.000 0.872 210 S HN 0.929 nan 8.310 nan 0.000 0.456 211 D N 1.231 121.730 120.400 0.164 0.000 2.378 211 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 211 D C 1.602 178.007 176.300 0.174 0.000 1.012 211 D CA 0.508 54.590 54.000 0.137 0.000 0.905 211 D CB -0.249 40.605 40.800 0.089 0.000 0.895 211 D HN 0.503 nan 8.370 nan 0.000 0.532 212 L N -1.064 120.303 121.223 0.239 0.000 2.616 212 L HA 0.161 4.501 4.340 -0.000 0.000 0.229 212 L C 1.570 178.584 176.870 0.240 0.000 1.110 212 L CA -0.296 54.672 54.840 0.214 0.000 0.884 212 L CB -0.099 42.035 42.059 0.125 0.000 1.115 212 L HN -0.175 nan 8.230 nan 0.000 0.481 213 F N 0.927 120.931 119.950 0.090 0.000 2.186 213 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 213 F C 2.612 178.410 175.800 -0.003 0.000 1.090 213 F CA 1.323 59.355 58.000 0.055 0.000 1.307 213 F CB -0.557 38.456 39.000 0.021 0.000 1.019 213 F HN 0.053 nan 8.300 nan 0.000 0.489 214 A N -0.070 122.857 122.820 0.178 0.000 2.019 214 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 214 A C 2.460 180.025 177.584 -0.030 0.000 1.164 214 A CA 1.633 53.706 52.037 0.059 0.000 0.644 214 A CB -1.480 17.552 19.000 0.054 0.000 0.805 214 A HN 0.394 nan 8.150 nan 0.000 0.449 215 G N -0.724 108.061 108.800 -0.024 0.000 2.813 215 G HA2 0.236 4.196 3.960 -0.000 0.000 0.209 215 G HA3 0.236 4.196 3.960 -0.000 0.000 0.209 215 G C 0.574 175.070 174.900 -0.674 0.000 1.150 215 G CA -0.220 44.790 45.100 -0.151 0.000 0.785 215 G HN 0.467 nan 8.290 nan 0.000 0.535 216 I N 1.994 122.162 120.570 -0.671 0.000 2.668 216 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 216 I C -1.896 173.868 176.117 -0.587 0.000 1.168 216 I CA -1.551 59.213 61.300 -0.893 0.000 1.424 216 I CB 0.916 38.674 38.000 -0.403 0.000 1.377 216 I HN -0.070 nan 8.210 nan 0.000 0.560 217 P HA -0.018 nan 4.420 nan 0.000 0.264 217 P C -0.313 176.802 177.300 -0.309 0.000 1.183 217 P CA 0.025 62.895 63.100 -0.383 0.000 0.763 217 P CB 0.353 31.833 31.700 -0.366 0.000 0.807 218 T N 0.633 115.038 114.554 -0.249 0.000 2.927 218 T HA 0.655 5.004 4.350 -0.000 0.000 0.281 218 T C 0.409 174.982 174.700 -0.210 0.000 0.998 218 T CA -0.943 61.029 62.100 -0.214 0.000 1.019 218 T CB 0.531 69.305 68.868 -0.157 0.000 1.061 218 T HN 0.314 nan 8.240 nan 0.000 0.518 219 I N -0.124 120.324 120.570 -0.202 0.000 2.488 219 I HA 0.443 4.613 4.170 -0.000 0.000 0.299 219 I C 1.301 177.353 176.117 -0.109 0.000 0.984 219 I CA -1.278 59.916 61.300 -0.176 0.000 1.250 219 I CB 1.546 39.421 38.000 -0.209 0.000 1.389 219 I HN 0.876 nan 8.210 nan 0.000 0.488 220 K N 2.813 123.161 120.400 -0.087 0.000 2.103 220 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 220 K C 0.868 177.450 176.600 -0.030 0.000 1.052 220 K CA 0.665 56.917 56.287 -0.057 0.000 0.945 220 K CB -0.132 32.337 32.500 -0.052 0.000 0.722 220 K HN 0.572 nan 8.250 nan 0.000 0.443 221 S N 1.478 117.171 115.700 -0.012 0.000 2.454 221 S HA 0.276 4.746 4.470 -0.000 0.000 0.306 221 S C -1.975 172.663 174.600 0.063 0.000 1.100 221 S CA -2.051 56.159 58.200 0.017 0.000 1.087 221 S CB 1.568 64.781 63.200 0.020 0.000 1.019 221 S HN 0.040 nan 8.310 nan 0.000 0.480 222 P HA 0.006 nan 4.420 nan 0.000 0.226 222 P C 0.810 178.240 177.300 0.215 0.000 1.153 222 P CA 0.888 64.070 63.100 0.137 0.000 0.777 222 P CB -0.203 31.541 31.700 0.075 0.000 0.794 223 T N -3.359 111.258 114.554 0.104 0.000 3.085 223 T HA 0.252 4.602 4.350 -0.000 0.000 0.264 223 T C 0.288 174.955 174.700 -0.056 0.000 1.019 223 T CA -0.438 61.624 62.100 -0.063 0.000 0.910 223 T CB -0.201 68.599 68.868 -0.114 0.000 1.059 223 T HN 0.346 nan 8.240 nan 0.000 0.542 224 E N -0.603 119.728 120.200 0.219 0.000 2.430 224 E HA 0.684 5.034 4.350 -0.000 0.000 0.279 224 E C -1.997 174.777 176.600 0.290 0.000 1.003 224 E CA -1.284 55.264 56.400 0.246 0.000 0.801 224 E CB 2.083 31.834 29.700 0.085 0.000 1.313 224 E HN 0.020 nan 8.360 nan 0.000 0.459 225 V N 1.258 121.297 119.914 0.209 0.000 2.686 225 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 225 V C -0.564 175.535 176.094 0.009 0.000 1.065 225 V CA 0.204 62.506 62.300 0.003 0.000 0.894 225 V CB 1.978 33.679 31.823 -0.203 0.000 1.004 225 V HN 0.972 nan 8.190 nan 0.000 0.424 226 T N 3.966 118.501 114.554 -0.031 0.000 2.874 226 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 226 T C 1.293 175.989 174.700 -0.008 0.000 0.994 226 T CA -0.427 61.666 62.100 -0.011 0.000 1.015 226 T CB 1.225 70.079 68.868 -0.024 0.000 1.028 226 T HN 0.572 nan 8.240 nan 0.000 0.523 227 L N 0.603 121.836 121.223 0.016 0.000 2.079 227 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 227 L C 2.558 179.440 176.870 0.020 0.000 1.081 227 L CA 0.990 55.849 54.840 0.032 0.000 0.752 227 L CB -0.744 41.339 42.059 0.039 0.000 0.896 227 L HN 0.615 nan 8.230 nan 0.000 0.433 228 L N 0.077 121.299 121.223 -0.001 0.000 2.017 228 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 228 L C 2.393 179.196 176.870 -0.112 0.000 1.073 228 L CA 1.818 56.641 54.840 -0.027 0.000 0.745 228 L CB -0.485 41.546 42.059 -0.047 0.000 0.894 228 L HN 0.219 nan 8.230 nan 0.000 0.432 229 E N -0.587 119.535 120.200 -0.131 0.000 2.077 229 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 229 E C 2.036 178.543 176.600 -0.156 0.000 0.989 229 E CA 1.398 57.684 56.400 -0.191 0.000 0.800 229 E CB -0.189 29.392 29.700 -0.197 0.000 0.746 229 E HN 0.629 nan 8.360 nan 0.000 0.452 230 E N 0.851 121.007 120.200 -0.073 0.000 2.085 230 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 230 E C 1.677 178.318 176.600 0.068 0.000 0.994 230 E CA 1.289 57.711 56.400 0.038 0.000 0.801 230 E CB -0.062 29.731 29.700 0.154 0.000 0.743 230 E HN 0.180 nan 8.360 nan 0.000 0.453 231 D N 0.427 120.860 120.400 0.055 0.000 2.097 231 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 231 D C 1.755 178.117 176.300 0.103 0.000 0.989 231 D CA 1.142 55.209 54.000 0.111 0.000 0.827 231 D CB 0.105 41.008 40.800 0.172 0.000 0.966 231 D HN 0.009 nan 8.370 nan 0.000 0.456 232 K N -0.177 120.183 120.400 -0.067 0.000 2.097 232 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 232 K C 2.178 178.741 176.600 -0.061 0.000 1.049 232 K CA 0.738 56.895 56.287 -0.216 0.000 0.933 232 K CB -0.028 32.126 32.500 -0.578 0.000 0.717 232 K HN 0.234 nan 8.250 nan 0.000 0.442 233 I N 0.605 121.132 120.570 -0.072 0.000 2.163 233 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 233 I C 2.425 178.600 176.117 0.096 0.000 1.081 233 I CA 0.970 62.251 61.300 -0.033 0.000 1.353 233 I CB -0.333 37.607 38.000 -0.101 0.000 1.054 233 I HN 0.232 nan 8.210 nan 0.000 0.407 234 C N 0.879 120.253 119.300 0.122 0.000 2.429 234 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 234 C C 2.965 178.024 174.990 0.114 0.000 1.262 234 C CA 0.959 60.049 59.018 0.120 0.000 1.733 234 C CB -1.751 26.053 27.740 0.107 0.000 2.010 234 C HN 0.681 nan 8.230 nan 0.000 0.483 235 G N -1.110 107.779 108.800 0.149 0.000 2.421 235 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 235 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 235 G C 1.406 176.408 174.900 0.170 0.000 1.171 235 G CA 1.064 46.267 45.100 0.171 0.000 0.775 235 G HN 0.575 nan 8.290 nan 0.000 0.543 236 Y N 1.224 121.562 120.300 0.064 0.000 2.128 236 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 236 Y C 2.872 178.770 175.900 -0.003 0.000 1.154 236 Y CA 1.875 59.996 58.100 0.034 0.000 1.149 236 Y CB -0.309 38.140 38.460 -0.018 0.000 0.976 236 Y HN 0.042 nan 8.280 nan 0.000 0.505 237 V N 0.381 120.378 119.914 0.138 0.000 2.295 237 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 237 V C 2.673 178.727 176.094 -0.067 0.000 1.049 237 V CA 1.835 64.136 62.300 0.002 0.000 1.024 237 V CB -1.630 30.206 31.823 0.022 0.000 0.648 237 V HN 0.568 nan 8.190 nan 0.000 0.447 238 A N 0.673 123.479 122.820 -0.024 0.000 1.933 238 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 238 A C 2.389 179.933 177.584 -0.067 0.000 1.175 238 A CA 1.813 53.828 52.037 -0.037 0.000 0.628 238 A CB -1.202 17.793 19.000 -0.009 0.000 0.814 238 A HN 0.550 nan 8.150 nan 0.000 0.444 239 G N -0.689 108.076 108.800 -0.058 0.000 2.498 239 G HA2 0.047 4.007 3.960 -0.000 0.000 0.219 239 G HA3 0.047 4.007 3.960 -0.000 0.000 0.219 239 G C 1.368 176.216 174.900 -0.086 0.000 1.119 239 G CA 1.139 46.214 45.100 -0.041 0.000 0.766 239 G HN 0.696 nan 8.290 nan 0.000 0.552 240 G N 0.872 109.580 108.800 -0.152 0.000 2.443 240 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 240 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 240 G C 1.729 176.567 174.900 -0.103 0.000 1.131 240 G CA 0.531 45.547 45.100 -0.139 0.000 0.775 240 G HN 0.443 nan 8.290 nan 0.000 0.547 241 L N -0.397 120.759 121.223 -0.111 0.000 2.042 241 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 241 L C 2.860 179.648 176.870 -0.136 0.000 1.076 241 L CA 1.789 56.570 54.840 -0.099 0.000 0.749 241 L CB -0.284 41.721 42.059 -0.089 0.000 0.893 241 L HN 0.331 nan 8.230 nan 0.000 0.432 242 M N -1.611 117.843 119.600 -0.244 0.000 2.191 242 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 242 M C 2.068 178.182 176.300 -0.310 0.000 1.083 242 M CA 1.581 56.664 55.300 -0.362 0.000 1.154 242 M CB 0.031 32.238 32.600 -0.655 0.000 1.344 242 M HN 0.051 nan 8.290 nan 0.000 0.431 243 Y N -0.190 120.073 120.300 -0.061 0.000 2.544 243 Y HA 0.258 4.808 4.550 -0.000 0.000 0.286 243 Y C 2.246 178.111 175.900 -0.058 0.000 1.141 243 Y CA 0.688 58.752 58.100 -0.060 0.000 1.299 243 Y CB -0.730 37.683 38.460 -0.077 0.000 1.030 243 Y HN 0.352 nan 8.280 nan 0.000 0.543 244 A N -0.433 122.416 122.820 0.049 0.000 2.267 244 A HA 0.400 4.720 4.320 -0.000 0.000 0.213 244 A C 2.301 179.897 177.584 0.020 0.000 1.192 244 A CA 0.652 52.703 52.037 0.024 0.000 0.851 244 A CB -0.662 18.331 19.000 -0.011 0.000 0.881 244 A HN 0.274 nan 8.150 nan 0.000 0.494 245 A N 1.582 124.406 122.820 0.006 0.000 1.940 245 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 245 A C 0.190 177.784 177.584 0.018 0.000 1.190 245 A CA 2.311 54.349 52.037 0.002 0.000 0.647 245 A CB -1.762 17.229 19.000 -0.015 0.000 0.821 245 A HN 0.447 nan 8.150 nan 0.000 0.457 246 P HA -0.139 nan 4.420 nan 0.000 0.218 246 P C 0.865 178.183 177.300 0.030 0.000 1.148 246 P CA 1.541 64.658 63.100 0.029 0.000 0.822 246 P CB -0.038 31.683 31.700 0.035 0.000 0.784 247 K N -1.598 118.822 120.400 0.034 0.000 2.374 247 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 247 K C 1.208 177.833 176.600 0.043 0.000 1.023 247 K CA -0.185 56.125 56.287 0.039 0.000 1.103 247 K CB 0.371 32.899 32.500 0.046 0.000 0.848 247 K HN 0.075 nan 8.250 nan 0.000 0.528 248 R N 0.000 120.522 120.500 0.037 0.000 2.786 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 248 R CA 0.000 56.126 56.100 0.044 0.000 0.921 248 R CB 0.000 30.320 30.300 0.034 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535