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 3ckr_1_B DATA FIRST_RESID -2 DATA SEQUENCE FVXEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.841 175.800 0.068 0.000 0.967 -2 F CA 0.000 58.046 58.000 0.077 0.000 1.383 -2 F CB 0.000 39.060 39.000 0.099 0.000 1.145 2 M N 1.178 120.894 119.600 0.193 0.000 2.506 2 M HA 0.121 4.601 4.480 0.000 0.000 0.260 2 M C 0.892 177.262 176.300 0.117 0.000 1.104 2 M CA 0.295 55.697 55.300 0.171 0.000 1.112 2 M CB 0.460 33.169 32.600 0.181 0.000 1.401 2 M HN -0.194 nan 8.290 nan 0.000 0.473 3 V N 2.188 122.168 119.914 0.111 0.000 2.788 3 V HA -0.150 3.970 4.120 0.000 0.000 0.307 3 V C 0.698 176.809 176.094 0.027 0.000 1.069 3 V CA 0.866 63.207 62.300 0.068 0.000 1.173 3 V CB 0.375 32.237 31.823 0.064 0.000 0.925 3 V HN 0.550 nan 8.190 nan 0.000 0.492 4 D N 2.682 123.088 120.400 0.010 0.000 2.870 4 D HA -0.182 4.458 4.640 0.000 0.000 0.228 4 D C 0.816 177.090 176.300 -0.042 0.000 1.147 4 D CA 1.176 55.166 54.000 -0.015 0.000 0.757 4 D CB -0.892 39.896 40.800 -0.021 0.000 1.091 4 D HN 0.929 nan 8.370 nan 0.000 0.429 5 N N -0.083 118.602 118.700 -0.024 0.000 2.313 5 N HA 0.068 4.809 4.740 0.000 0.000 0.207 5 N C 0.149 175.652 175.510 -0.012 0.000 1.141 5 N CA 0.053 53.084 53.050 -0.031 0.000 0.830 5 N CB 0.050 38.562 38.487 0.042 0.000 1.008 5 N HN 0.342 nan 8.380 nan 0.000 0.481 6 L N 0.060 121.266 121.223 -0.028 0.000 2.365 6 L HA 0.601 4.942 4.340 0.000 0.000 0.273 6 L C 0.050 176.872 176.870 -0.081 0.000 1.000 6 L CA -0.890 53.927 54.840 -0.038 0.000 0.819 6 L CB 1.794 43.839 42.059 -0.024 0.000 1.284 6 L HN 0.005 nan 8.230 nan 0.000 0.418 7 R N 1.210 121.529 120.500 -0.302 0.000 3.045 7 R HA 0.911 5.251 4.340 0.000 0.000 0.245 7 R C -0.535 175.367 176.300 -0.664 0.000 1.333 7 R CA -0.957 54.881 56.100 -0.436 0.000 1.036 7 R CB 1.654 31.665 30.300 -0.482 0.000 1.340 7 R HN 0.790 nan 8.270 nan 0.000 0.488 8 G N 0.402 108.886 108.800 -0.526 0.000 2.337 8 G HA2 0.046 4.006 3.960 0.000 0.000 0.310 8 G HA3 0.046 4.006 3.960 0.000 0.000 0.310 8 G C -1.711 173.100 174.900 -0.150 0.000 1.534 8 G CA -0.910 43.990 45.100 -0.333 0.000 0.982 8 G HN 0.390 nan 8.290 nan 0.000 0.672 9 K N 0.766 121.144 120.400 -0.037 0.000 2.201 9 K HA 0.578 4.898 4.320 0.000 0.000 0.278 9 K C 0.958 177.508 176.600 -0.085 0.000 1.027 9 K CA -0.119 56.148 56.287 -0.033 0.000 0.909 9 K CB 1.024 33.533 32.500 0.015 0.000 1.062 9 K HN 0.788 nan 8.250 nan 0.000 0.465 10 S N 3.086 118.737 115.700 -0.082 0.000 2.810 10 S HA 0.012 4.482 4.470 0.000 0.000 0.329 10 S C 1.111 175.677 174.600 -0.057 0.000 1.231 10 S CA 1.540 59.694 58.200 -0.077 0.000 1.042 10 S CB -0.595 62.585 63.200 -0.033 0.000 0.756 10 S HN 0.987 nan 8.310 nan 0.000 0.504 11 G N 4.055 112.816 108.800 -0.065 0.000 2.189 11 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 11 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 11 G C 0.280 175.175 174.900 -0.008 0.000 0.975 11 G CA 0.705 45.787 45.100 -0.029 0.000 0.644 11 G HN 0.775 nan 8.290 nan 0.000 0.537 12 Q N -0.046 119.747 119.800 -0.011 0.000 2.155 12 Q HA 0.473 4.814 4.340 0.000 0.000 0.273 12 Q C 1.057 177.149 176.000 0.154 0.000 0.857 12 Q CA 0.052 55.911 55.803 0.094 0.000 1.116 12 Q CB 0.973 29.767 28.738 0.094 0.000 1.209 12 Q HN 1.568 nan 8.270 nan 0.000 0.460 13 G N 0.826 109.610 108.800 -0.025 0.000 2.888 13 G HA2 -0.303 3.657 3.960 0.000 0.000 0.441 13 G HA3 -0.303 3.657 3.960 0.000 0.000 0.441 13 G C -1.072 173.672 174.900 -0.260 0.000 1.461 13 G CA -0.745 44.289 45.100 -0.111 0.000 0.897 13 G HN 0.309 nan 8.290 nan 0.000 0.547 14 Y N 0.381 120.627 120.300 -0.090 0.000 2.331 14 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 14 Y C 0.543 176.364 175.900 -0.132 0.000 0.992 14 Y CA -0.320 57.693 58.100 -0.145 0.000 1.121 14 Y CB 1.670 40.054 38.460 -0.126 0.000 1.184 14 Y HN 0.757 nan 8.280 nan 0.000 0.469 15 Y N 1.523 121.862 120.300 0.065 0.000 2.393 15 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 15 Y C -1.349 174.577 175.900 0.044 0.000 0.988 15 Y CA -1.992 56.114 58.100 0.011 0.000 1.078 15 Y CB 0.690 39.192 38.460 0.070 0.000 1.203 15 Y HN 0.408 nan 8.280 nan 0.000 0.453 16 V N 3.251 123.308 119.914 0.239 0.000 2.769 16 V HA 0.443 4.563 4.120 0.000 0.000 0.312 16 V C -0.565 175.653 176.094 0.207 0.000 1.058 16 V CA -0.819 61.586 62.300 0.175 0.000 0.952 16 V CB 1.731 33.582 31.823 0.046 0.000 1.019 16 V HN 0.999 nan 8.190 nan 0.000 0.445 17 E N 4.789 125.112 120.200 0.204 0.000 2.283 17 E HA 0.537 4.888 4.350 0.000 0.000 0.278 17 E C -0.799 175.863 176.600 0.104 0.000 1.027 17 E CA -0.322 56.179 56.400 0.168 0.000 0.843 17 E CB 1.037 30.867 29.700 0.216 0.000 1.062 17 E HN 0.716 nan 8.360 nan 0.000 0.401 18 M N 1.715 121.360 119.600 0.075 0.000 2.667 18 M HA 0.362 4.842 4.480 0.000 0.000 0.286 18 M C -0.828 175.505 176.300 0.055 0.000 1.270 18 M CA -0.894 54.438 55.300 0.052 0.000 0.826 18 M CB 2.572 35.197 32.600 0.041 0.000 1.743 18 M HN 0.568 nan 8.290 nan 0.000 0.460 19 T N -0.312 114.276 114.554 0.057 0.000 2.893 19 T HA 0.843 5.193 4.350 0.000 0.000 0.293 19 T C -0.910 173.828 174.700 0.063 0.000 1.027 19 T CA -0.763 61.367 62.100 0.050 0.000 0.988 19 T CB 1.516 70.410 68.868 0.044 0.000 1.043 19 T HN 0.778 nan 8.240 nan 0.000 0.461 20 V N -1.124 118.813 119.914 0.039 0.000 3.007 20 V HA 1.017 5.137 4.120 0.000 0.000 0.311 20 V C 0.375 176.539 176.094 0.116 0.000 1.120 20 V CA -0.012 62.306 62.300 0.030 0.000 0.980 20 V CB 0.847 32.548 31.823 -0.203 0.000 1.033 20 V HN 2.189 nan 8.190 nan 0.000 0.429 21 G N 2.093 111.002 108.800 0.183 0.000 2.746 21 G HA2 0.212 4.172 3.960 0.000 0.000 0.685 21 G HA3 0.212 4.172 3.960 0.000 0.000 0.685 21 G C -0.450 174.536 174.900 0.144 0.000 1.350 21 G CA -0.262 44.977 45.100 0.232 0.000 0.837 21 G HN 1.865 nan 8.290 nan 0.000 0.564 22 S N 2.588 118.363 115.700 0.125 0.000 2.733 22 S HA 0.685 5.156 4.470 0.000 0.000 0.294 22 S C -2.075 172.565 174.600 0.067 0.000 1.149 22 S CA -0.521 57.731 58.200 0.086 0.000 1.034 22 S CB 2.767 66.016 63.200 0.083 0.000 1.015 22 S HN 0.841 nan 8.310 nan 0.000 0.486 23 P HA 0.183 nan 4.420 nan 0.000 0.269 23 P C -2.851 174.482 177.300 0.055 0.000 1.217 23 P CA -1.168 61.959 63.100 0.045 0.000 0.783 23 P CB -0.832 30.885 31.700 0.029 0.000 0.898 24 P HA 0.069 nan 4.420 nan 0.000 0.264 24 P C -0.439 176.889 177.300 0.048 0.000 1.183 24 P CA 0.743 63.875 63.100 0.053 0.000 0.763 24 P CB 0.192 31.916 31.700 0.039 0.000 0.807 25 Q N 1.436 121.272 119.800 0.059 0.000 2.357 25 Q HA 0.263 4.603 4.340 0.000 0.000 0.266 25 Q C -0.403 175.617 176.000 0.034 0.000 1.021 25 Q CA -0.430 55.403 55.803 0.049 0.000 0.784 25 Q CB 1.233 30.026 28.738 0.092 0.000 1.243 25 Q HN 0.346 nan 8.270 nan 0.000 0.465 26 T N 3.495 118.061 114.554 0.021 0.000 2.901 26 T HA 0.398 4.748 4.350 0.000 0.000 0.301 26 T C -0.389 174.321 174.700 0.015 0.000 1.012 26 T CA 0.298 62.411 62.100 0.022 0.000 1.135 26 T CB 0.132 69.013 68.868 0.022 0.000 0.936 26 T HN 0.353 nan 8.240 nan 0.000 0.539 27 L N 3.834 125.070 121.223 0.022 0.000 2.588 27 L HA 0.344 4.685 4.340 0.000 0.000 0.263 27 L C -0.292 176.597 176.870 0.032 0.000 0.935 27 L CA -0.774 54.076 54.840 0.017 0.000 0.891 27 L CB 1.924 43.984 42.059 0.002 0.000 1.318 27 L HN 0.567 nan 8.230 nan 0.000 0.409 28 N N 3.929 122.632 118.700 0.005 0.000 2.430 28 N HA 0.470 5.211 4.740 0.000 0.000 0.265 28 N C -1.016 174.537 175.510 0.071 0.000 1.100 28 N CA -0.493 52.550 53.050 -0.013 0.000 0.961 28 N CB 1.072 39.370 38.487 -0.314 0.000 1.075 28 N HN 0.232 nan 8.380 nan 0.000 0.478 29 I N 3.286 123.922 120.570 0.109 0.000 2.406 29 I HA 0.193 4.363 4.170 0.000 0.000 0.290 29 I C 0.124 176.250 176.117 0.014 0.000 0.999 29 I CA -0.802 60.551 61.300 0.089 0.000 1.124 29 I CB 1.364 39.438 38.000 0.123 0.000 1.289 29 I HN 0.458 nan 8.210 nan 0.000 0.441 30 L N 7.330 128.434 121.223 -0.198 0.000 2.453 30 L HA 0.195 4.535 4.340 0.000 0.000 0.272 30 L C -0.441 176.268 176.870 -0.268 0.000 1.182 30 L CA 0.188 54.780 54.840 -0.413 0.000 0.858 30 L CB 1.353 42.680 42.059 -1.219 0.000 1.120 30 L HN 0.279 nan 8.230 nan 0.000 0.474 31 V N 5.558 125.359 119.914 -0.188 0.000 2.299 31 V HA 0.077 4.197 4.120 0.000 0.000 0.255 31 V C -0.080 175.901 176.094 -0.188 0.000 1.100 31 V CA -0.391 61.796 62.300 -0.189 0.000 0.938 31 V CB 0.593 32.316 31.823 -0.167 0.000 1.139 31 V HN 0.762 nan 8.190 nan 0.000 0.490 32 D N 3.141 123.427 120.400 -0.190 0.000 2.412 32 D HA 0.188 4.828 4.640 0.000 0.000 0.224 32 D C 1.222 177.443 176.300 -0.131 0.000 1.093 32 D CA -0.263 53.651 54.000 -0.143 0.000 0.850 32 D CB 1.586 42.309 40.800 -0.127 0.000 1.046 32 D HN 0.516 nan 8.370 nan 0.000 0.507 33 T N 0.429 114.915 114.554 -0.113 0.000 3.324 33 T HA 0.216 4.567 4.350 0.000 0.000 0.250 33 T C 1.365 176.070 174.700 0.009 0.000 1.059 33 T CA -0.010 62.041 62.100 -0.081 0.000 0.951 33 T CB 0.101 68.909 68.868 -0.101 0.000 1.030 33 T HN 0.323 nan 8.240 nan 0.000 0.576 34 G N 0.644 109.445 108.800 0.003 0.000 3.044 34 G HA2 0.397 4.358 3.960 0.000 0.000 0.223 34 G HA3 0.397 4.358 3.960 0.000 0.000 0.223 34 G C 0.518 175.471 174.900 0.089 0.000 1.123 34 G CA 0.225 45.361 45.100 0.059 0.000 0.765 34 G HN 0.735 nan 8.290 nan 0.000 0.546 35 S N -1.645 114.074 115.700 0.032 0.000 2.900 35 S HA 0.687 5.157 4.470 0.000 0.000 0.320 35 S C 0.463 175.048 174.600 -0.026 0.000 1.130 35 S CA 0.237 58.463 58.200 0.044 0.000 0.863 35 S CB 1.731 65.049 63.200 0.197 0.000 1.295 35 S HN -0.103 nan 8.310 nan 0.000 0.596 36 S N -0.032 115.674 115.700 0.011 0.000 2.631 36 S HA 0.348 4.818 4.470 0.000 0.000 0.246 36 S C -0.210 174.454 174.600 0.107 0.000 1.068 36 S CA -0.331 57.880 58.200 0.019 0.000 0.995 36 S CB -0.284 62.909 63.200 -0.012 0.000 0.944 36 S HN 0.725 nan 8.310 nan 0.000 0.529 37 N N 1.224 120.022 118.700 0.164 0.000 2.518 37 N HA 0.355 5.095 4.740 0.000 0.000 0.283 37 N C -1.090 174.613 175.510 0.321 0.000 1.119 37 N CA -0.253 52.951 53.050 0.257 0.000 0.983 37 N CB 0.752 39.443 38.487 0.341 0.000 1.139 37 N HN 0.263 nan 8.380 nan 0.000 0.465 38 F N 1.821 121.836 119.950 0.109 0.000 2.404 38 F HA 0.584 5.111 4.527 0.000 0.000 0.358 38 F C -0.336 175.462 175.800 -0.003 0.000 1.120 38 F CA -0.771 57.244 58.000 0.025 0.000 1.144 38 F CB 0.309 39.324 39.000 0.025 0.000 1.133 38 F HN 0.438 nan 8.300 nan 0.000 0.495 39 A N 6.071 128.819 122.820 -0.120 0.000 2.414 39 A HA 0.777 5.097 4.320 0.000 0.000 0.306 39 A C -1.395 175.930 177.584 -0.433 0.000 1.054 39 A CA -0.531 51.248 52.037 -0.431 0.000 0.724 39 A CB 1.749 20.353 19.000 -0.661 0.000 1.267 39 A HN 0.911 nan 8.150 nan 0.000 0.418 40 V N -0.807 118.840 119.914 -0.446 0.000 2.971 40 V HA 0.914 5.035 4.120 0.000 0.000 0.309 40 V C 0.261 176.333 176.094 -0.037 0.000 1.130 40 V CA -0.298 61.879 62.300 -0.206 0.000 0.964 40 V CB 1.280 32.895 31.823 -0.346 0.000 1.029 40 V HN 1.652 nan 8.190 nan 0.000 0.427 41 G N 1.243 110.167 108.800 0.206 0.000 2.361 41 G HA2 0.568 4.528 3.960 0.000 0.000 0.260 41 G HA3 0.568 4.528 3.960 0.000 0.000 0.260 41 G C 0.382 175.366 174.900 0.141 0.000 1.261 41 G CA 0.091 45.310 45.100 0.197 0.000 0.897 41 G HN 1.919 nan 8.290 nan 0.000 0.499 42 A N 1.524 124.405 122.820 0.102 0.000 2.749 42 A HA 0.792 5.112 4.320 0.000 0.000 0.299 42 A C 0.499 178.062 177.584 -0.035 0.000 1.105 42 A CA 0.428 52.552 52.037 0.145 0.000 0.987 42 A CB -0.034 19.033 19.000 0.112 0.000 1.180 42 A HN 1.949 nan 8.150 nan 0.000 0.528 43 A N 0.570 123.184 122.820 -0.343 0.000 2.594 43 A HA 0.723 5.043 4.320 0.000 0.000 0.296 43 A C -3.338 173.604 177.584 -1.070 0.000 1.056 43 A CA -1.158 50.433 52.037 -0.742 0.000 0.693 43 A CB 0.888 19.712 19.000 -0.294 0.000 1.278 43 A HN 0.085 nan 8.150 nan 0.000 0.408 44 P HA 0.208 nan 4.420 nan 0.000 0.265 44 P C -0.938 176.208 177.300 -0.256 0.000 1.193 44 P CA 0.768 63.490 63.100 -0.630 0.000 0.765 44 P CB 0.389 31.894 31.700 -0.324 0.000 0.823 45 H N 3.351 122.251 119.070 -0.284 0.000 3.085 45 H HA 0.239 4.796 4.556 0.000 0.000 0.356 45 H C -2.231 172.955 175.328 -0.236 0.000 1.178 45 H CA -1.643 54.249 56.048 -0.259 0.000 1.214 45 H CB 1.845 31.439 29.762 -0.280 0.000 1.881 45 H HN 0.047 nan 8.280 nan 0.000 0.538 46 P HA -0.065 nan 4.420 nan 0.000 0.218 46 P C 0.940 178.380 177.300 0.234 0.000 1.146 46 P CA 1.436 64.482 63.100 -0.090 0.000 0.813 46 P CB -0.001 31.481 31.700 -0.363 0.000 0.778 47 F N -2.426 117.641 119.950 0.195 0.000 2.731 47 F HA 0.164 4.691 4.527 0.000 0.000 0.298 47 F C 1.054 176.575 175.800 -0.465 0.000 1.106 47 F CA -0.630 57.302 58.000 -0.113 0.000 1.329 47 F CB 0.294 39.217 39.000 -0.129 0.000 1.100 47 F HN -0.246 nan 8.300 nan 0.000 0.592 48 L N 1.823 122.863 121.223 -0.304 0.000 2.281 48 L HA 0.122 4.462 4.340 0.000 0.000 0.285 48 L C 1.262 177.958 176.870 -0.291 0.000 1.074 48 L CA -0.409 54.104 54.840 -0.544 0.000 0.817 48 L CB 0.709 42.458 42.059 -0.516 0.000 1.168 48 L HN 0.180 nan 8.230 nan 0.000 0.434 49 H N 4.017 123.026 119.070 -0.102 0.000 2.428 49 H HA 0.036 4.592 4.556 0.000 0.000 0.296 49 H C 0.442 175.744 175.328 -0.044 0.000 1.062 49 H CA 0.622 56.633 56.048 -0.061 0.000 1.350 49 H CB 0.106 29.818 29.762 -0.085 0.000 1.403 49 H HN 0.566 nan 8.280 nan 0.000 0.533 50 R N -0.842 119.672 120.500 0.023 0.000 2.733 50 R HA 0.425 4.765 4.340 0.000 0.000 0.272 50 R C -1.662 174.646 176.300 0.013 0.000 1.029 50 R CA -0.958 55.118 56.100 -0.040 0.000 0.888 50 R CB 1.710 31.972 30.300 -0.064 0.000 1.251 50 R HN 0.109 nan 8.270 nan 0.000 0.464 51 Y N -2.292 117.971 120.300 -0.062 0.000 2.705 51 Y HA 0.536 5.086 4.550 0.000 0.000 0.332 51 Y C -1.525 174.395 175.900 0.034 0.000 1.221 51 Y CA -1.662 56.409 58.100 -0.048 0.000 1.059 51 Y CB 0.672 39.084 38.460 -0.080 0.000 1.298 51 Y HN 0.578 nan 8.280 nan 0.000 0.459 52 Y N 2.405 122.762 120.300 0.095 0.000 2.393 52 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 52 Y C -0.551 175.368 175.900 0.031 0.000 1.029 52 Y CA -0.798 57.297 58.100 -0.009 0.000 1.239 52 Y CB 0.975 39.400 38.460 -0.058 0.000 1.170 52 Y HN 0.673 nan 8.280 nan 0.000 0.515 53 Q N 6.950 126.606 119.800 -0.240 0.000 2.506 53 Q HA 0.268 4.608 4.340 0.000 0.000 0.242 53 Q C 0.947 176.592 176.000 -0.591 0.000 1.060 53 Q CA -0.413 55.196 55.803 -0.323 0.000 0.826 53 Q CB 0.964 29.587 28.738 -0.191 0.000 1.169 53 Q HN 0.824 nan 8.270 nan 0.000 0.521 54 R N 1.120 121.061 120.500 -0.931 0.000 2.096 54 R HA -0.239 4.101 4.340 0.000 0.000 0.240 54 R C 2.184 178.194 176.300 -0.483 0.000 1.139 54 R CA 1.862 57.317 56.100 -1.075 0.000 0.952 54 R CB -0.017 29.390 30.300 -1.488 0.000 0.854 54 R HN 0.573 nan 8.270 nan 0.000 0.436 55 Q N 1.134 120.762 119.800 -0.287 0.000 2.376 55 Q HA -0.173 4.168 4.340 0.000 0.000 0.211 55 Q C 1.243 177.207 176.000 -0.059 0.000 0.986 55 Q CA 1.534 57.278 55.803 -0.097 0.000 0.886 55 Q CB -0.110 28.590 28.738 -0.064 0.000 0.927 55 Q HN 0.455 nan 8.270 nan 0.000 0.457 56 L N 0.708 121.873 121.223 -0.098 0.000 2.667 56 L HA 0.296 4.636 4.340 0.000 0.000 0.232 56 L C 0.620 177.486 176.870 -0.007 0.000 1.138 56 L CA -0.095 54.717 54.840 -0.046 0.000 0.921 56 L CB 0.356 42.380 42.059 -0.058 0.000 1.180 56 L HN 0.030 nan 8.230 nan 0.000 0.487 57 S N -0.450 115.257 115.700 0.012 0.000 2.474 57 S HA 0.224 4.695 4.470 0.000 0.000 0.321 57 S C 1.219 175.897 174.600 0.130 0.000 1.080 57 S CA -0.462 57.791 58.200 0.088 0.000 1.106 57 S CB 1.443 64.730 63.200 0.145 0.000 0.984 57 S HN 0.313 nan 8.310 nan 0.000 0.464 58 S N 3.159 118.917 115.700 0.098 0.000 2.419 58 S HA -0.119 4.351 4.470 0.000 0.000 0.233 58 S C 1.567 176.225 174.600 0.096 0.000 1.016 58 S CA 1.421 59.672 58.200 0.085 0.000 0.974 58 S CB -0.955 62.280 63.200 0.059 0.000 0.786 58 S HN 0.896 nan 8.310 nan 0.000 0.492 59 T N -1.976 112.651 114.554 0.123 0.000 3.107 59 T HA 0.183 4.533 4.350 0.000 0.000 0.249 59 T C 0.280 175.078 174.700 0.164 0.000 1.096 59 T CA -0.502 61.669 62.100 0.119 0.000 1.012 59 T CB -0.686 68.252 68.868 0.116 0.000 0.977 59 T HN 0.449 nan 8.240 nan 0.000 0.527 60 Y N 2.998 123.346 120.300 0.079 0.000 2.411 60 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 60 Y C 0.089 176.028 175.900 0.066 0.000 1.186 60 Y CA -1.477 56.679 58.100 0.093 0.000 1.381 60 Y CB 0.488 38.988 38.460 0.066 0.000 1.273 60 Y HN 0.027 nan 8.280 nan 0.000 0.546 61 R N 4.147 124.229 120.500 -0.696 0.000 2.686 61 R HA 0.210 4.550 4.340 0.000 0.000 0.283 61 R C -1.673 174.183 176.300 -0.740 0.000 0.978 61 R CA -1.084 54.606 56.100 -0.684 0.000 0.897 61 R CB 1.586 31.750 30.300 -0.226 0.000 1.192 61 R HN 0.651 nan 8.270 nan 0.000 0.457 62 D N 3.071 123.149 120.400 -0.536 0.000 2.274 62 D HA 0.141 4.781 4.640 0.000 0.000 0.239 62 D C 0.647 176.924 176.300 -0.039 0.000 1.104 62 D CA -0.257 53.642 54.000 -0.168 0.000 0.840 62 D CB 1.413 42.179 40.800 -0.057 0.000 1.100 62 D HN 0.457 nan 8.370 nan 0.000 0.477 63 L N 3.194 124.440 121.223 0.038 0.000 2.418 63 L HA 0.115 4.455 4.340 0.000 0.000 0.218 63 L C 0.843 177.741 176.870 0.048 0.000 1.125 63 L CA 0.081 54.947 54.840 0.043 0.000 0.835 63 L CB -0.102 41.999 42.059 0.071 0.000 0.953 63 L HN 0.498 nan 8.230 nan 0.000 0.454 64 R N -0.130 120.407 120.500 0.061 0.000 3.422 64 R HA -0.160 4.180 4.340 0.000 0.000 0.267 64 R C -0.454 175.880 176.300 0.056 0.000 1.074 64 R CA 0.397 56.531 56.100 0.056 0.000 0.718 64 R CB -1.368 28.953 30.300 0.036 0.000 1.157 64 R HN -0.037 nan 8.270 nan 0.000 0.440 65 K N 0.312 120.755 120.400 0.072 0.000 2.513 65 K HA 0.440 4.760 4.320 0.000 0.000 0.251 65 K C -0.109 176.544 176.600 0.089 0.000 0.939 65 K CA -0.263 56.066 56.287 0.070 0.000 0.793 65 K CB 1.961 34.500 32.500 0.065 0.000 1.241 65 K HN 0.199 nan 8.250 nan 0.000 0.431 66 G N 1.119 109.969 108.800 0.083 0.000 2.467 66 G HA2 0.451 4.411 3.960 0.000 0.000 0.257 66 G HA3 0.451 4.411 3.960 0.000 0.000 0.257 66 G C -0.933 174.043 174.900 0.126 0.000 1.227 66 G CA -0.363 44.800 45.100 0.105 0.000 0.835 66 G HN 0.317 nan 8.290 nan 0.000 0.556 67 V N 2.353 122.378 119.914 0.185 0.000 2.735 67 V HA 0.764 4.884 4.120 0.000 0.000 0.310 67 V C -1.803 174.426 176.094 0.223 0.000 1.061 67 V CA -1.077 61.343 62.300 0.200 0.000 0.913 67 V CB 1.917 33.901 31.823 0.268 0.000 1.005 67 V HN 0.729 nan 8.190 nan 0.000 0.428 68 Y N 5.006 125.241 120.300 -0.108 0.000 2.329 68 Y HA 0.725 5.275 4.550 0.000 0.000 0.328 68 Y C -1.189 174.375 175.900 -0.559 0.000 0.992 68 Y CA -0.757 57.169 58.100 -0.290 0.000 1.151 68 Y CB 1.939 40.288 38.460 -0.184 0.000 1.150 68 Y HN 0.460 nan 8.280 nan 0.000 0.450 69 V N 9.616 128.577 119.914 -1.589 0.000 2.376 69 V HA 0.485 4.605 4.120 0.000 0.000 0.287 69 V C -2.484 172.516 176.094 -1.823 0.000 1.015 69 V CA -1.606 59.684 62.300 -1.684 0.000 0.834 69 V CB 1.948 32.658 31.823 -1.855 0.000 1.001 69 V HN 0.650 nan 8.190 nan 0.000 0.428 70 P HA 0.432 nan 4.420 nan 0.000 0.300 70 P C -1.165 175.732 177.300 -0.670 0.000 1.375 70 P CA -0.427 62.105 63.100 -0.947 0.000 0.864 70 P CB 1.119 32.425 31.700 -0.657 0.000 0.958 71 Y N 0.962 121.069 120.300 -0.322 0.000 2.455 71 Y HA 0.160 4.710 4.550 0.000 0.000 0.398 71 Y C 2.530 178.374 175.900 -0.092 0.000 1.386 71 Y CA 0.201 58.201 58.100 -0.167 0.000 1.816 71 Y CB -0.619 37.785 38.460 -0.093 0.000 1.740 71 Y HN 0.278 nan 8.280 nan 0.000 0.612 72 T N -2.749 111.899 114.554 0.156 0.000 2.976 72 T HA -0.032 4.318 4.350 0.000 0.000 0.257 72 T C 1.355 176.105 174.700 0.082 0.000 1.051 72 T CA 1.031 63.176 62.100 0.074 0.000 1.141 72 T CB -0.081 68.816 68.868 0.047 0.000 0.881 72 T HN 0.390 nan 8.240 nan 0.000 0.461 73 Q N 2.152 122.025 119.800 0.122 0.000 1.786 73 Q HA 0.469 4.809 4.340 0.000 0.000 0.353 73 Q C 1.356 177.446 176.000 0.149 0.000 0.943 73 Q CA 1.127 57.002 55.803 0.121 0.000 0.879 73 Q CB -0.943 27.870 28.738 0.125 0.000 1.049 73 Q HN 0.472 nan 8.270 nan 0.000 0.435 74 G N -0.303 108.630 108.800 0.221 0.000 2.543 74 G HA2 0.573 4.533 3.960 0.000 0.000 0.267 74 G HA3 0.573 4.533 3.960 0.000 0.000 0.267 74 G C -1.099 173.920 174.900 0.199 0.000 1.406 74 G CA -0.070 45.173 45.100 0.240 0.000 1.048 74 G HN 0.493 nan 8.290 nan 0.000 0.548 75 K N -1.795 118.680 120.400 0.125 0.000 2.615 75 K HA 0.435 4.755 4.320 0.000 0.000 0.291 75 K C -1.695 174.829 176.600 -0.127 0.000 1.017 75 K CA -1.076 55.105 56.287 -0.176 0.000 0.882 75 K CB 1.576 33.926 32.500 -0.250 0.000 1.522 75 K HN 0.863 nan 8.250 nan 0.000 0.412 76 W N 0.364 121.466 121.300 -0.330 0.000 3.167 76 W HA 0.602 5.262 4.660 0.000 0.000 0.324 76 W C -1.685 174.795 176.519 -0.065 0.000 1.230 76 W CA -0.631 56.602 57.345 -0.186 0.000 1.184 76 W CB 1.337 30.604 29.460 -0.321 0.000 1.414 76 W HN 0.853 nan 8.180 nan 0.000 0.551 77 E N 1.366 121.866 120.200 0.500 0.000 2.222 77 E HA 0.685 5.036 4.350 0.000 0.000 0.267 77 E C -0.502 176.371 176.600 0.455 0.000 0.884 77 E CA -0.382 56.294 56.400 0.459 0.000 0.764 77 E CB 2.059 31.938 29.700 0.299 0.000 1.169 77 E HN 0.789 nan 8.360 nan 0.000 0.413 78 G N 2.561 111.624 108.800 0.439 0.000 2.870 78 G HA2 0.447 4.408 3.960 0.000 0.000 0.299 78 G HA3 0.447 4.408 3.960 0.000 0.000 0.299 78 G C -1.253 173.763 174.900 0.193 0.000 1.324 78 G CA -0.772 44.481 45.100 0.256 0.000 0.808 78 G HN 0.524 nan 8.290 nan 0.000 0.535 79 E N 0.121 120.402 120.200 0.134 0.000 2.191 79 E HA 0.426 4.777 4.350 0.000 0.000 0.263 79 E C -0.342 176.343 176.600 0.141 0.000 0.881 79 E CA -0.471 56.006 56.400 0.129 0.000 0.757 79 E CB 2.493 32.257 29.700 0.107 0.000 1.147 79 E HN 0.255 nan 8.360 nan 0.000 0.414 80 L N 2.031 123.342 121.223 0.147 0.000 2.464 80 L HA 0.580 4.920 4.340 0.000 0.000 0.264 80 L C 0.827 177.804 176.870 0.179 0.000 1.199 80 L CA 0.249 55.180 54.840 0.151 0.000 0.818 80 L CB 0.527 42.665 42.059 0.132 0.000 1.102 80 L HN 0.773 nan 8.230 nan 0.000 0.473 81 G N -0.166 108.748 108.800 0.190 0.000 2.322 81 G HA2 0.451 4.411 3.960 0.000 0.000 0.295 81 G HA3 0.451 4.411 3.960 0.000 0.000 0.295 81 G C -1.186 173.847 174.900 0.221 0.000 1.369 81 G CA 0.039 45.276 45.100 0.228 0.000 0.821 81 G HN 0.704 nan 8.290 nan 0.000 0.536 82 T N -2.383 112.299 114.554 0.214 0.000 2.864 82 T HA 0.849 5.200 4.350 0.000 0.000 0.289 82 T C -1.052 173.810 174.700 0.270 0.000 1.082 82 T CA -0.103 62.118 62.100 0.202 0.000 1.009 82 T CB 2.962 71.903 68.868 0.121 0.000 1.234 82 T HN 1.026 nan 8.240 nan 0.000 0.526 83 D N -1.200 119.339 120.400 0.232 0.000 2.918 83 D HA 0.254 4.895 4.640 0.000 0.000 0.342 83 D C -1.538 174.875 176.300 0.189 0.000 1.403 83 D CA -0.582 53.567 54.000 0.247 0.000 0.776 83 D CB 0.657 41.670 40.800 0.357 0.000 1.365 83 D HN 0.703 nan 8.370 nan 0.000 0.468 84 L N 0.963 122.290 121.223 0.173 0.000 2.307 84 L HA 0.709 5.049 4.340 0.000 0.000 0.282 84 L C -0.288 176.677 176.870 0.160 0.000 1.051 84 L CA -0.895 54.033 54.840 0.146 0.000 0.804 84 L CB 1.607 43.734 42.059 0.113 0.000 1.197 84 L HN 0.162 nan 8.230 nan 0.000 0.431 85 V N 1.064 121.087 119.914 0.182 0.000 2.789 85 V HA 0.712 4.833 4.120 0.000 0.000 0.311 85 V C -0.316 175.887 176.094 0.183 0.000 1.073 85 V CA -0.562 61.865 62.300 0.211 0.000 0.921 85 V CB 1.972 34.005 31.823 0.350 0.000 1.009 85 V HN 0.914 nan 8.190 nan 0.000 0.426 86 S N 2.942 118.725 115.700 0.138 0.000 2.579 86 S HA 0.801 5.271 4.470 0.000 0.000 0.272 86 S C -1.231 173.417 174.600 0.080 0.000 1.141 86 S CA -0.784 57.483 58.200 0.113 0.000 0.843 86 S CB 1.967 65.212 63.200 0.076 0.000 1.122 86 S HN 0.565 nan 8.310 nan 0.000 0.468 87 I N 2.252 122.869 120.570 0.077 0.000 2.405 87 I HA 0.337 4.507 4.170 0.000 0.000 0.280 87 I C -1.985 174.151 176.117 0.033 0.000 1.027 87 I CA -2.492 58.840 61.300 0.054 0.000 1.161 87 I CB 1.905 39.946 38.000 0.067 0.000 1.300 87 I HN 0.473 nan 8.210 nan 0.000 0.463 88 P HA -0.206 nan 4.420 nan 0.000 0.218 88 P C 0.672 177.791 177.300 -0.302 0.000 1.152 88 P CA 1.619 64.620 63.100 -0.165 0.000 0.857 88 P CB 0.031 31.606 31.700 -0.209 0.000 0.787 89 H N -1.608 117.501 119.070 0.064 0.000 2.490 89 H HA 0.484 5.041 4.556 0.000 0.000 0.285 89 H C 1.019 176.394 175.328 0.077 0.000 1.127 89 H CA 0.083 56.172 56.048 0.068 0.000 0.993 89 H CB 0.088 29.889 29.762 0.065 0.000 1.653 89 H HN 0.112 nan 8.280 nan 0.000 0.557 90 G N 0.933 109.814 108.800 0.134 0.000 3.243 90 G HA2 0.307 4.267 3.960 0.000 0.000 0.248 90 G HA3 0.307 4.267 3.960 0.000 0.000 0.248 90 G C -2.606 172.374 174.900 0.135 0.000 1.267 90 G CA -1.351 43.832 45.100 0.139 0.000 0.906 90 G HN -0.096 nan 8.290 nan 0.000 0.592 91 P HA 0.026 nan 4.420 nan 0.000 0.269 91 P C -0.580 176.778 177.300 0.097 0.000 1.209 91 P CA -0.243 62.941 63.100 0.139 0.000 0.776 91 P CB 0.774 32.563 31.700 0.148 0.000 0.876 92 N N 2.070 120.817 118.700 0.079 0.000 3.103 92 N HA 0.121 4.861 4.740 0.000 0.000 0.305 92 N C -0.109 175.431 175.510 0.050 0.000 1.232 92 N CA -0.026 53.056 53.050 0.053 0.000 1.190 92 N CB -0.449 38.062 38.487 0.040 0.000 1.461 92 N HN 0.218 nan 8.380 nan 0.000 0.538 93 V N -0.809 119.139 119.914 0.057 0.000 3.182 93 V HA 0.768 4.888 4.120 0.000 0.000 0.311 93 V C -0.128 175.997 176.094 0.051 0.000 1.221 93 V CA -0.527 61.803 62.300 0.049 0.000 1.060 93 V CB 1.898 33.747 31.823 0.044 0.000 1.164 93 V HN 0.145 nan 8.190 nan 0.000 0.466 94 T N 1.272 115.851 114.554 0.043 0.000 3.566 94 T HA 0.550 4.900 4.350 0.000 0.000 0.330 94 T C -0.698 174.024 174.700 0.037 0.000 0.877 94 T CA -0.061 62.070 62.100 0.053 0.000 1.030 94 T CB 0.882 69.780 68.868 0.049 0.000 1.033 94 T HN 1.455 nan 8.240 nan 0.000 0.463 95 V N 1.148 121.085 119.914 0.038 0.000 3.019 95 V HA 0.801 4.921 4.120 0.000 0.000 0.317 95 V C -0.129 175.991 176.094 0.044 0.000 1.094 95 V CA -1.464 60.835 62.300 -0.001 0.000 1.000 95 V CB 2.052 33.810 31.823 -0.108 0.000 1.060 95 V HN 0.774 nan 8.190 nan 0.000 0.443 96 R N 1.283 121.798 120.500 0.024 0.000 2.346 96 R HA 0.835 5.176 4.340 0.000 0.000 0.311 96 R C -0.491 175.843 176.300 0.056 0.000 0.983 96 R CA 0.254 56.392 56.100 0.064 0.000 0.880 96 R CB 1.402 31.731 30.300 0.048 0.000 1.100 96 R HN 1.319 nan 8.270 nan 0.000 0.453 97 A N 3.409 126.310 122.820 0.135 0.000 2.593 97 A HA 0.429 4.749 4.320 0.000 0.000 0.290 97 A C -1.383 176.333 177.584 0.220 0.000 1.126 97 A CA -1.048 51.085 52.037 0.160 0.000 0.695 97 A CB 1.466 20.613 19.000 0.244 0.000 1.290 97 A HN 0.774 nan 8.150 nan 0.000 0.414 98 N N 0.085 118.918 118.700 0.222 0.000 2.525 98 N HA 0.514 5.254 4.740 0.000 0.000 0.271 98 N C -1.032 174.643 175.510 0.275 0.000 1.194 98 N CA 0.424 53.602 53.050 0.214 0.000 0.964 98 N CB 0.972 39.565 38.487 0.177 0.000 1.126 98 N HN 0.509 nan 8.380 nan 0.000 0.452 99 I N 0.865 121.546 120.570 0.185 0.000 2.512 99 I HA 0.299 4.469 4.170 0.000 0.000 0.287 99 I C -0.401 175.737 176.117 0.035 0.000 1.069 99 I CA -0.914 60.413 61.300 0.045 0.000 1.056 99 I CB 1.929 39.895 38.000 -0.058 0.000 1.229 99 I HN 0.382 nan 8.210 nan 0.000 0.429 100 A N 4.984 127.775 122.820 -0.049 0.000 2.276 100 A HA 0.793 5.113 4.320 0.000 0.000 0.300 100 A C 0.159 177.644 177.584 -0.166 0.000 1.235 100 A CA -0.418 51.596 52.037 -0.038 0.000 0.867 100 A CB 0.643 19.638 19.000 -0.008 0.000 1.137 100 A HN 0.797 nan 8.150 nan 0.000 0.527 101 A N 4.007 126.809 122.820 -0.030 0.000 2.279 101 A HA 0.570 4.891 4.320 0.000 0.000 0.306 101 A C 0.087 177.642 177.584 -0.047 0.000 1.300 101 A CA -0.385 51.648 52.037 -0.007 0.000 0.925 101 A CB -0.366 18.677 19.000 0.072 0.000 1.152 101 A HN 0.764 nan 8.150 nan 0.000 0.544 102 I N 2.773 123.274 120.570 -0.115 0.000 2.529 102 I HA 0.233 4.403 4.170 0.000 0.000 0.284 102 I C 0.979 177.138 176.117 0.071 0.000 1.082 102 I CA 0.167 61.435 61.300 -0.053 0.000 1.406 102 I CB 1.094 39.029 38.000 -0.108 0.000 1.405 102 I HN 0.762 nan 8.210 nan 0.000 0.548 103 T N 0.157 114.785 114.554 0.124 0.000 3.192 103 T HA 0.175 4.525 4.350 0.000 0.000 0.295 103 T C 0.033 174.816 174.700 0.138 0.000 0.947 103 T CA -0.362 61.797 62.100 0.099 0.000 0.916 103 T CB 0.240 69.141 68.868 0.054 0.000 1.169 103 T HN 0.626 nan 8.240 nan 0.000 0.540 104 E N 2.304 122.632 120.200 0.214 0.000 2.317 104 E HA 0.394 4.744 4.350 0.000 0.000 0.270 104 E C -1.659 175.123 176.600 0.303 0.000 0.899 104 E CA -0.357 56.174 56.400 0.219 0.000 0.814 104 E CB 1.804 31.613 29.700 0.182 0.000 1.296 104 E HN 0.294 nan 8.360 nan 0.000 0.404 105 S N 3.201 119.106 115.700 0.343 0.000 2.707 105 S HA 0.421 4.891 4.470 0.000 0.000 0.303 105 S C -0.771 174.038 174.600 0.348 0.000 1.132 105 S CA -1.013 57.426 58.200 0.397 0.000 1.046 105 S CB 1.564 65.080 63.200 0.527 0.000 1.004 105 S HN 0.399 nan 8.310 nan 0.000 0.483 106 D N 2.275 122.844 120.400 0.281 0.000 2.427 106 D HA 0.327 4.967 4.640 0.000 0.000 0.226 106 D C -0.249 176.204 176.300 0.255 0.000 1.076 106 D CA -0.357 53.781 54.000 0.231 0.000 0.849 106 D CB 0.392 41.290 40.800 0.164 0.000 1.052 106 D HN 0.609 nan 8.370 nan 0.000 0.515 107 K N 2.213 122.776 120.400 0.271 0.000 3.071 107 K HA -0.254 4.066 4.320 0.000 0.000 0.265 107 K C 0.039 176.817 176.600 0.296 0.000 1.060 107 K CA 0.404 56.844 56.287 0.255 0.000 0.767 107 K CB -1.231 31.382 32.500 0.188 0.000 1.241 107 K HN 0.430 nan 8.250 nan 0.000 0.486 108 F N 0.074 120.096 119.950 0.121 0.000 2.485 108 F HA 0.297 4.824 4.527 0.000 0.000 0.274 108 F C 0.463 176.227 175.800 -0.061 0.000 0.963 108 F CA -0.207 57.819 58.000 0.044 0.000 1.169 108 F CB 0.260 39.271 39.000 0.019 0.000 1.145 108 F HN -0.048 nan 8.300 nan 0.000 0.682 109 F N 2.790 122.617 119.950 -0.205 0.000 2.541 109 F HA 0.204 4.731 4.527 0.000 0.000 0.378 109 F C 0.384 176.042 175.800 -0.237 0.000 1.068 109 F CA -0.045 57.647 58.000 -0.514 0.000 1.199 109 F CB 0.085 38.788 39.000 -0.494 0.000 1.091 109 F HN -0.169 nan 8.300 nan 0.000 0.555 110 I N 3.352 123.702 120.570 -0.366 0.000 2.581 110 I HA 0.004 4.175 4.170 0.000 0.000 0.288 110 I C 0.629 176.393 176.117 -0.588 0.000 1.047 110 I CA -0.340 60.743 61.300 -0.362 0.000 1.374 110 I CB 0.792 38.566 38.000 -0.376 0.000 1.423 110 I HN 0.556 nan 8.210 nan 0.000 0.549 111 N N 4.438 122.611 118.700 -0.878 0.000 2.410 111 N HA 0.153 4.893 4.740 0.000 0.000 0.281 111 N C 0.126 175.332 175.510 -0.506 0.000 1.241 111 N CA 0.184 52.551 53.050 -1.139 0.000 0.998 111 N CB 0.029 37.926 38.487 -0.985 0.000 1.376 111 N HN 0.922 nan 8.380 nan 0.000 0.490 112 G N 2.226 110.819 108.800 -0.345 0.000 2.738 112 G HA2 -0.212 3.748 3.960 0.000 0.000 0.262 112 G HA3 -0.212 3.748 3.960 0.000 0.000 0.262 112 G C 0.506 175.305 174.900 -0.168 0.000 1.032 112 G CA 0.096 45.124 45.100 -0.120 0.000 1.278 112 G HN 0.672 nan 8.290 nan 0.000 0.537 113 S N 0.289 115.860 115.700 -0.214 0.000 2.575 113 S HA 0.215 4.685 4.470 0.000 0.000 0.230 113 S C 1.331 175.841 174.600 -0.150 0.000 1.062 113 S CA 1.011 58.991 58.200 -0.366 0.000 0.913 113 S CB 0.254 62.834 63.200 -1.034 0.000 0.837 113 S HN 1.423 nan 8.310 nan 0.000 0.487 114 N N 0.331 119.044 118.700 0.021 0.000 2.967 114 N HA -0.098 4.643 4.740 0.000 0.000 0.212 114 N C -0.473 174.950 175.510 -0.147 0.000 0.884 114 N CA 1.810 54.842 53.050 -0.030 0.000 1.030 114 N CB -1.541 36.938 38.487 -0.014 0.000 1.018 114 N HN 0.878 nan 8.380 nan 0.000 0.596 115 W N 0.333 121.553 121.300 -0.134 0.000 2.736 115 W HA 0.710 5.370 4.660 0.000 0.000 0.335 115 W C -0.250 176.244 176.519 -0.041 0.000 1.059 115 W CA -0.536 56.726 57.345 -0.139 0.000 1.226 115 W CB 0.692 30.122 29.460 -0.049 0.000 1.416 115 W HN -0.077 nan 8.180 nan 0.000 0.505 116 E N 1.829 122.223 120.200 0.322 0.000 2.660 116 E HA 0.384 4.734 4.350 0.000 0.000 0.216 116 E C 0.445 177.333 176.600 0.479 0.000 0.986 116 E CA -0.118 56.449 56.400 0.278 0.000 1.037 116 E CB 1.410 31.095 29.700 -0.026 0.000 1.041 116 E HN 0.623 nan 8.360 nan 0.000 0.480 117 G N 0.309 109.370 108.800 0.434 0.000 2.646 117 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 117 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 117 G C -1.787 173.180 174.900 0.112 0.000 1.445 117 G CA -0.697 44.533 45.100 0.215 0.000 0.814 117 G HN 0.085 nan 8.290 nan 0.000 0.495 118 I N 0.319 120.941 120.570 0.086 0.000 2.545 118 I HA 0.643 4.813 4.170 0.000 0.000 0.292 118 I C -1.256 174.958 176.117 0.161 0.000 1.040 118 I CA -1.301 60.017 61.300 0.030 0.000 1.068 118 I CB 2.099 40.175 38.000 0.126 0.000 1.251 118 I HN 0.433 nan 8.210 nan 0.000 0.424 119 L N 8.258 129.512 121.223 0.052 0.000 2.506 119 L HA 0.575 4.915 4.340 0.000 0.000 0.247 119 L C 0.041 176.861 176.870 -0.083 0.000 1.141 119 L CA -0.231 54.611 54.840 0.004 0.000 0.973 119 L CB 0.463 42.374 42.059 -0.246 0.000 1.319 119 L HN 0.600 nan 8.230 nan 0.000 0.455 120 G N 2.886 111.702 108.800 0.026 0.000 2.313 120 G HA2 0.306 4.266 3.960 0.000 0.000 0.250 120 G HA3 0.306 4.266 3.960 0.000 0.000 0.250 120 G C 0.353 175.207 174.900 -0.077 0.000 1.281 120 G CA -0.314 44.777 45.100 -0.014 0.000 0.917 120 G HN 0.660 nan 8.290 nan 0.000 0.501 121 L N 2.049 123.166 121.223 -0.176 0.000 2.818 121 L HA 0.323 4.663 4.340 0.000 0.000 0.243 121 L C 1.630 178.352 176.870 -0.246 0.000 1.185 121 L CA -0.327 54.372 54.840 -0.235 0.000 0.988 121 L CB -0.128 41.606 42.059 -0.543 0.000 1.292 121 L HN 0.581 nan 8.230 nan 0.000 0.519 122 A N -0.727 121.908 122.820 -0.309 0.000 2.267 122 A HA 0.430 4.751 4.320 0.000 0.000 0.271 122 A C -0.401 176.914 177.584 -0.449 0.000 1.131 122 A CA -0.188 51.490 52.037 -0.599 0.000 0.818 122 A CB 0.086 18.835 19.000 -0.419 0.000 1.118 122 A HN 0.143 nan 8.150 nan 0.000 0.501 123 Y N -1.120 119.055 120.300 -0.209 0.000 2.296 123 Y HA 0.288 4.838 4.550 0.000 0.000 0.343 123 Y C 1.768 177.652 175.900 -0.026 0.000 1.292 123 Y CA 0.454 58.529 58.100 -0.043 0.000 1.490 123 Y CB 0.529 38.997 38.460 0.013 0.000 1.359 123 Y HN 0.674 nan 8.280 nan 0.000 0.599 124 A N 0.470 123.411 122.820 0.202 0.000 1.969 124 A HA -0.186 4.135 4.320 0.000 0.000 0.218 124 A C 1.981 179.610 177.584 0.076 0.000 1.169 124 A CA 1.597 53.700 52.037 0.110 0.000 0.635 124 A CB -0.793 18.270 19.000 0.104 0.000 0.810 124 A HN 0.946 nan 8.150 nan 0.000 0.445 125 E N 0.458 120.719 120.200 0.100 0.000 2.171 125 E HA -0.206 4.144 4.350 0.000 0.000 0.197 125 E C 1.541 178.164 176.600 0.039 0.000 0.997 125 E CA 1.624 58.070 56.400 0.077 0.000 0.810 125 E CB -0.338 29.430 29.700 0.114 0.000 0.738 125 E HN 0.820 nan 8.360 nan 0.000 0.467 126 I N -2.283 118.272 120.570 -0.026 0.000 3.861 126 I HA 0.378 4.548 4.170 0.000 0.000 0.329 126 I C 0.528 176.583 176.117 -0.103 0.000 1.321 126 I CA -0.513 60.711 61.300 -0.127 0.000 1.126 126 I CB 0.195 37.948 38.000 -0.412 0.000 1.018 126 I HN -0.043 nan 8.210 nan 0.000 0.407 127 A N 1.689 124.484 122.820 -0.042 0.000 2.332 127 A HA 0.687 5.008 4.320 0.000 0.000 0.258 127 A C 0.050 177.614 177.584 -0.032 0.000 1.087 127 A CA -0.445 51.579 52.037 -0.021 0.000 0.802 127 A CB 0.535 19.553 19.000 0.030 0.000 1.042 127 A HN 0.363 nan 8.150 nan 0.000 0.489 128 R N 0.594 121.072 120.500 -0.036 0.000 2.711 128 R HA 0.401 4.741 4.340 0.000 0.000 0.284 128 R C -2.330 173.982 176.300 0.020 0.000 0.968 128 R CA -2.218 53.853 56.100 -0.048 0.000 0.924 128 R CB 0.842 31.045 30.300 -0.161 0.000 1.162 128 R HN 0.383 nan 8.270 nan 0.000 0.465 129 P HA -0.098 nan 4.420 nan 0.000 0.218 129 P C -0.295 177.010 177.300 0.009 0.000 1.149 129 P CA 1.358 64.469 63.100 0.018 0.000 0.817 129 P CB 0.360 32.084 31.700 0.039 0.000 0.785 130 D N -2.945 117.465 120.400 0.017 0.000 2.710 130 D HA -0.043 4.597 4.640 0.000 0.000 0.276 130 D C -0.266 176.049 176.300 0.024 0.000 1.267 130 D CA -0.428 53.581 54.000 0.014 0.000 0.772 130 D CB 0.110 40.919 40.800 0.015 0.000 1.299 130 D HN -0.129 nan 8.370 nan 0.000 0.421 131 D N 0.122 120.536 120.400 0.024 0.000 2.362 131 D HA -0.179 4.461 4.640 0.000 0.000 0.215 131 D C 1.144 177.466 176.300 0.038 0.000 0.978 131 D CA 0.995 55.015 54.000 0.034 0.000 0.921 131 D CB -0.468 40.350 40.800 0.031 0.000 0.895 131 D HN 0.232 nan 8.370 nan 0.000 0.494 132 S N -0.400 115.320 115.700 0.034 0.000 2.442 132 S HA -0.077 4.393 4.470 0.000 0.000 0.236 132 S C 0.794 175.421 174.600 0.046 0.000 1.007 132 S CA -0.104 58.117 58.200 0.035 0.000 0.965 132 S CB -0.179 63.039 63.200 0.031 0.000 0.773 132 S HN 0.261 nan 8.310 nan 0.000 0.504 133 L N 2.749 124.005 121.223 0.056 0.000 2.278 133 L HA 0.291 4.631 4.340 0.000 0.000 0.287 133 L C 0.104 177.021 176.870 0.079 0.000 1.072 133 L CA -0.180 54.703 54.840 0.073 0.000 0.819 133 L CB 0.501 42.612 42.059 0.088 0.000 1.176 133 L HN 0.010 nan 8.230 nan 0.000 0.435 134 E N 6.756 127.002 120.200 0.077 0.000 2.217 134 E HA 0.196 4.546 4.350 0.000 0.000 0.279 134 E C -2.171 174.489 176.600 0.100 0.000 1.068 134 E CA -1.762 54.682 56.400 0.075 0.000 0.882 134 E CB 0.684 30.413 29.700 0.048 0.000 1.039 134 E HN 0.457 nan 8.360 nan 0.000 0.418 135 P HA -0.090 nan 4.420 nan 0.000 0.266 135 P C 0.177 177.567 177.300 0.151 0.000 1.195 135 P CA 0.060 63.248 63.100 0.147 0.000 0.768 135 P CB 0.352 32.128 31.700 0.127 0.000 0.838 136 F N 3.638 123.607 119.950 0.032 0.000 2.048 136 F HA -0.318 4.209 4.527 0.000 0.000 0.296 136 F C 1.880 177.677 175.800 -0.005 0.000 1.109 136 F CA 1.762 59.735 58.000 -0.044 0.000 1.214 136 F CB -0.790 38.060 39.000 -0.249 0.000 0.963 136 F HN 0.260 nan 8.300 nan 0.000 0.491 137 F N 1.298 121.210 119.950 -0.064 0.000 2.269 137 F HA -0.175 4.352 4.527 0.000 0.000 0.301 137 F C 2.311 178.034 175.800 -0.129 0.000 1.082 137 F CA 1.929 59.842 58.000 -0.144 0.000 1.360 137 F CB -0.679 38.334 39.000 0.021 0.000 1.041 137 F HN 0.065 nan 8.300 nan 0.000 0.512 138 D N -0.911 119.478 120.400 -0.018 0.000 2.178 138 D HA -0.125 4.515 4.640 0.000 0.000 0.202 138 D C 2.310 178.504 176.300 -0.176 0.000 0.974 138 D CA 1.376 55.345 54.000 -0.053 0.000 0.841 138 D CB 0.027 40.862 40.800 0.058 0.000 0.953 138 D HN 0.257 nan 8.370 nan 0.000 0.478 139 S N 0.721 116.287 115.700 -0.224 0.000 2.414 139 S HA -0.070 4.400 4.470 0.000 0.000 0.227 139 S C 1.901 176.289 174.600 -0.353 0.000 1.022 139 S CA 0.033 58.088 58.200 -0.242 0.000 0.958 139 S CB 0.023 63.100 63.200 -0.205 0.000 0.797 139 S HN 0.144 nan 8.310 nan 0.000 0.493 140 L N 2.094 122.980 121.223 -0.563 0.000 2.012 140 L HA -0.092 4.248 4.340 0.000 0.000 0.210 140 L C 2.105 178.729 176.870 -0.411 0.000 1.073 140 L CA 1.594 56.103 54.840 -0.552 0.000 0.748 140 L CB -0.583 41.053 42.059 -0.704 0.000 0.891 140 L HN 0.126 nan 8.230 nan 0.000 0.431 141 V N -0.429 119.194 119.914 -0.486 0.000 2.261 141 V HA -0.309 3.811 4.120 0.000 0.000 0.246 141 V C 2.402 178.366 176.094 -0.217 0.000 1.047 141 V CA 2.169 64.264 62.300 -0.342 0.000 1.015 141 V CB -0.862 30.764 31.823 -0.328 0.000 0.642 141 V HN 0.421 nan 8.190 nan 0.000 0.446 142 K N -0.383 119.903 120.400 -0.191 0.000 2.519 142 K HA -0.132 4.188 4.320 0.000 0.000 0.196 142 K C 1.730 178.254 176.600 -0.127 0.000 1.041 142 K CA 0.940 57.144 56.287 -0.137 0.000 0.954 142 K CB -0.089 32.348 32.500 -0.106 0.000 0.774 142 K HN 0.565 nan 8.250 nan 0.000 0.480 143 Q N -0.425 119.291 119.800 -0.139 0.000 2.189 143 Q HA 0.041 4.381 4.340 0.000 0.000 0.223 143 Q C -0.257 175.699 176.000 -0.072 0.000 0.828 143 Q CA 0.046 55.789 55.803 -0.100 0.000 0.967 143 Q CB 1.448 30.128 28.738 -0.098 0.000 1.139 143 Q HN 0.246 nan 8.270 nan 0.000 0.497 144 T N -4.603 109.899 114.554 -0.087 0.000 2.645 144 T HA 0.271 4.621 4.350 0.000 0.000 0.300 144 T C -0.096 174.580 174.700 -0.041 0.000 1.210 144 T CA -0.665 61.433 62.100 -0.003 0.000 1.034 144 T CB 0.676 69.549 68.868 0.008 0.000 1.537 144 T HN -0.030 nan 8.240 nan 0.000 0.492 145 H N -0.943 118.113 119.070 -0.023 0.000 2.592 145 H HA 0.455 5.012 4.556 0.000 0.000 0.265 145 H C 0.594 175.924 175.328 0.003 0.000 0.955 145 H CA -0.036 56.007 56.048 -0.008 0.000 1.175 145 H CB 0.009 29.775 29.762 0.007 0.000 1.433 145 H HN 0.334 nan 8.280 nan 0.000 0.537 146 V N 4.159 124.137 119.914 0.106 0.000 2.621 146 V HA -0.073 4.047 4.120 0.000 0.000 0.300 146 V C -1.845 174.281 176.094 0.053 0.000 1.031 146 V CA -0.845 61.509 62.300 0.089 0.000 1.210 146 V CB -0.077 31.777 31.823 0.052 0.000 0.864 146 V HN 0.218 nan 8.190 nan 0.000 0.477 147 P HA -0.009 nan 4.420 nan 0.000 0.266 147 P C 0.055 177.421 177.300 0.110 0.000 1.193 147 P CA -0.162 62.993 63.100 0.092 0.000 0.770 147 P CB 0.285 32.055 31.700 0.118 0.000 0.836 148 N N 2.824 121.581 118.700 0.095 0.000 2.819 148 N HA 0.205 4.945 4.740 0.000 0.000 0.284 148 N C -0.851 174.825 175.510 0.277 0.000 1.196 148 N CA 0.216 53.374 53.050 0.181 0.000 1.114 148 N CB -1.280 37.285 38.487 0.130 0.000 1.437 148 N HN 0.383 nan 8.380 nan 0.000 0.518 149 L N 1.148 122.605 121.223 0.389 0.000 2.765 149 L HA 0.526 4.867 4.340 0.000 0.000 0.254 149 L C -1.931 175.015 176.870 0.127 0.000 0.939 149 L CA -0.968 53.950 54.840 0.129 0.000 0.949 149 L CB 0.713 42.768 42.059 -0.008 0.000 1.521 149 L HN 0.082 nan 8.230 nan 0.000 0.434 150 F N 1.422 121.318 119.950 -0.090 0.000 2.613 150 F HA 0.955 5.482 4.527 0.000 0.000 0.314 150 F C -0.751 174.948 175.800 -0.169 0.000 1.075 150 F CA -0.376 57.517 58.000 -0.178 0.000 0.945 150 F CB 1.842 40.610 39.000 -0.387 0.000 1.310 150 F HN 0.602 nan 8.300 nan 0.000 0.467 151 S N 2.171 117.852 115.700 -0.032 0.000 2.536 151 S HA 0.839 5.309 4.470 0.000 0.000 0.287 151 S C -1.520 173.049 174.600 -0.052 0.000 1.101 151 S CA -0.778 57.314 58.200 -0.180 0.000 0.950 151 S CB 1.737 64.664 63.200 -0.454 0.000 1.056 151 S HN 0.859 nan 8.310 nan 0.000 0.481 152 L N 2.058 123.241 121.223 -0.066 0.000 2.362 152 L HA 0.605 4.946 4.340 0.000 0.000 0.271 152 L C -0.288 176.601 176.870 0.032 0.000 1.002 152 L CA -0.429 54.413 54.840 0.004 0.000 0.818 152 L CB 2.110 44.183 42.059 0.023 0.000 1.298 152 L HN 0.806 nan 8.230 nan 0.000 0.420 153 Q N 4.710 124.573 119.800 0.105 0.000 2.771 153 Q HA 0.400 4.740 4.340 0.000 0.000 0.247 153 Q C -1.704 174.274 176.000 -0.037 0.000 0.986 153 Q CA -0.468 55.435 55.803 0.167 0.000 0.713 153 Q CB 1.000 29.906 28.738 0.279 0.000 1.241 153 Q HN 0.615 nan 8.270 nan 0.000 0.488 154 L N 2.507 123.642 121.223 -0.146 0.000 2.331 154 L HA 0.473 4.813 4.340 0.000 0.000 0.278 154 L C -0.355 176.454 176.870 -0.101 0.000 1.106 154 L CA -0.667 53.928 54.840 -0.408 0.000 0.824 154 L CB 0.787 42.451 42.059 -0.659 0.000 1.142 154 L HN 0.557 nan 8.230 nan 0.000 0.443 155 c N 2.305 120.904 118.600 -0.003 0.000 2.417 155 c HA 0.584 5.154 4.570 0.000 0.000 0.324 155 c C 1.417 175.615 174.090 0.181 0.000 1.240 155 c CA -0.724 55.657 56.329 0.086 0.000 1.632 155 c CB 0.812 43.351 42.510 0.047 0.000 2.241 155 c HN 1.035 nan 8.230 nan 0.000 0.499 156 G N 1.812 110.689 108.800 0.129 0.000 2.630 156 G HA2 0.522 4.482 3.960 0.000 0.000 0.195 156 G HA3 0.522 4.482 3.960 0.000 0.000 0.195 156 G C 0.163 175.111 174.900 0.081 0.000 1.493 156 G CA 1.069 46.241 45.100 0.120 0.000 0.890 156 G HN 1.654 nan 8.290 nan 0.000 0.475 170 V N 1.581 121.452 119.914 -0.072 0.000 2.953 170 V HA 1.025 5.145 4.120 0.000 0.000 0.304 170 V C 0.876 176.986 176.094 0.027 0.000 1.073 170 V CA 0.511 62.794 62.300 -0.028 0.000 1.064 170 V CB 0.792 32.513 31.823 -0.171 0.000 1.047 170 V HN 1.379 nan 8.190 nan 0.000 0.478 171 G N -0.151 108.739 108.800 0.150 0.000 3.021 171 G HA2 0.932 4.892 3.960 0.000 0.000 0.290 171 G HA3 0.932 4.892 3.960 0.000 0.000 0.290 171 G C -0.208 174.774 174.900 0.137 0.000 1.291 171 G CA -0.264 44.899 45.100 0.105 0.000 0.834 171 G HN 1.982 nan 8.290 nan 0.000 0.564 172 G N -1.710 107.108 108.800 0.030 0.000 2.353 172 G HA2 0.552 4.512 3.960 0.000 0.000 0.424 172 G HA3 0.552 4.512 3.960 0.000 0.000 0.424 172 G C -0.593 174.285 174.900 -0.037 0.000 1.320 172 G CA 0.539 45.620 45.100 -0.031 0.000 0.995 172 G HN 2.073 nan 8.290 nan 0.000 0.580 173 S N -1.364 114.317 115.700 -0.032 0.000 2.546 173 S HA 0.760 5.230 4.470 0.000 0.000 0.274 173 S C -0.509 174.098 174.600 0.011 0.000 1.121 173 S CA -0.355 57.843 58.200 -0.003 0.000 0.887 173 S CB 2.080 65.296 63.200 0.027 0.000 1.094 173 S HN 1.518 nan 8.310 nan 0.000 0.474 174 M N 3.629 123.232 119.600 0.005 0.000 2.149 174 M HA 0.533 5.013 4.480 0.000 0.000 0.342 174 M C -1.854 174.460 176.300 0.025 0.000 1.068 174 M CA -0.819 54.482 55.300 0.002 0.000 0.991 174 M CB 0.563 33.131 32.600 -0.053 0.000 1.596 174 M HN 0.634 nan 8.290 nan 0.000 0.439 175 I N 6.846 127.427 120.570 0.018 0.000 2.330 175 I HA 0.337 4.507 4.170 0.000 0.000 0.289 175 I C -0.312 175.777 176.117 -0.047 0.000 1.001 175 I CA -0.677 60.580 61.300 -0.071 0.000 1.193 175 I CB 0.993 38.868 38.000 -0.209 0.000 1.345 175 I HN 0.638 nan 8.210 nan 0.000 0.461 176 I N 5.348 125.927 120.570 0.015 0.000 2.315 176 I HA 0.410 4.580 4.170 0.000 0.000 0.291 176 I C 1.252 177.442 176.117 0.121 0.000 1.006 176 I CA 0.045 61.440 61.300 0.158 0.000 1.265 176 I CB 0.573 38.714 38.000 0.236 0.000 1.387 176 I HN 0.892 nan 8.210 nan 0.000 0.475 177 G N 4.681 113.585 108.800 0.173 0.000 2.258 177 G HA2 -0.132 3.829 3.960 0.000 0.000 0.233 177 G HA3 -0.132 3.829 3.960 0.000 0.000 0.233 177 G C 0.386 175.339 174.900 0.088 0.000 1.006 177 G CA -0.122 45.076 45.100 0.164 0.000 0.620 177 G HN 1.136 nan 8.290 nan 0.000 0.511 178 G N -1.072 107.607 108.800 -0.202 0.000 2.600 178 G HA2 0.625 4.586 3.960 0.000 0.000 0.293 178 G HA3 0.625 4.586 3.960 0.000 0.000 0.293 178 G C -1.380 173.340 174.900 -0.299 0.000 1.408 178 G CA -0.583 44.424 45.100 -0.155 0.000 0.782 178 G HN 0.688 nan 8.290 nan 0.000 0.482 179 I N 1.219 121.819 120.570 0.050 0.000 2.339 179 I HA 0.247 4.417 4.170 0.000 0.000 0.290 179 I C -0.986 175.370 176.117 0.400 0.000 0.994 179 I CA -0.594 60.806 61.300 0.166 0.000 1.191 179 I CB 1.928 40.023 38.000 0.159 0.000 1.343 179 I HN 0.347 nan 8.210 nan 0.000 0.458 180 D N 6.045 126.664 120.400 0.365 0.000 2.411 180 D HA 0.083 4.724 4.640 0.000 0.000 0.225 180 D C 1.180 177.675 176.300 0.324 0.000 1.156 180 D CA -0.019 54.214 54.000 0.388 0.000 0.874 180 D CB 0.484 41.449 40.800 0.274 0.000 1.034 180 D HN 0.479 nan 8.370 nan 0.000 0.502 181 H N 1.742 120.976 119.070 0.272 0.000 2.554 181 H HA -0.122 4.434 4.556 0.000 0.000 0.290 181 H C 1.362 176.656 175.328 -0.056 0.000 1.058 181 H CA 1.277 57.455 56.048 0.217 0.000 1.224 181 H CB 0.462 30.282 29.762 0.096 0.000 1.359 181 H HN 0.371 nan 8.280 nan 0.000 0.589 182 S N -0.119 115.617 115.700 0.060 0.000 2.540 182 S HA 0.105 4.575 4.470 0.000 0.000 0.218 182 S C 1.371 175.898 174.600 -0.122 0.000 0.977 182 S CA -0.341 57.829 58.200 -0.050 0.000 0.918 182 S CB -0.081 63.112 63.200 -0.011 0.000 0.806 182 S HN 0.251 nan 8.310 nan 0.000 0.496 183 L N 1.422 122.509 121.223 -0.226 0.000 2.653 183 L HA 0.410 4.750 4.340 0.000 0.000 0.231 183 L C -0.084 176.577 176.870 -0.348 0.000 1.153 183 L CA -0.426 54.138 54.840 -0.460 0.000 0.933 183 L CB -0.284 41.149 42.059 -1.044 0.000 1.175 183 L HN 0.611 nan 8.230 nan 0.000 0.473 184 Y N -2.594 117.499 120.300 -0.345 0.000 2.713 184 Y HA 0.624 5.174 4.550 0.000 0.000 0.335 184 Y C -0.724 175.126 175.900 -0.083 0.000 1.222 184 Y CA -1.702 56.308 58.100 -0.151 0.000 1.061 184 Y CB 0.732 39.181 38.460 -0.019 0.000 1.314 184 Y HN -0.072 nan 8.280 nan 0.000 0.453 185 T N -0.582 113.908 114.554 -0.107 0.000 2.906 185 T HA 0.806 5.156 4.350 0.000 0.000 0.295 185 T C 0.329 174.986 174.700 -0.072 0.000 1.075 185 T CA -0.287 61.702 62.100 -0.185 0.000 1.005 185 T CB 1.154 69.972 68.868 -0.083 0.000 1.136 185 T HN 2.490 nan 8.240 nan 0.000 0.498 186 G N 1.438 110.185 108.800 -0.088 0.000 2.645 186 G HA2 -0.050 3.910 3.960 0.000 0.000 0.239 186 G HA3 -0.050 3.910 3.960 0.000 0.000 0.239 186 G C -0.197 174.730 174.900 0.046 0.000 1.331 186 G CA -0.298 44.804 45.100 0.004 0.000 0.890 186 G HN 1.220 nan 8.290 nan 0.000 0.572 187 S N -0.706 115.045 115.700 0.085 0.000 2.616 187 S HA 0.629 5.100 4.470 0.000 0.000 0.277 187 S C 0.414 175.025 174.600 0.019 0.000 1.234 187 S CA -0.506 57.702 58.200 0.012 0.000 1.028 187 S CB 1.324 64.436 63.200 -0.146 0.000 0.988 187 S HN 0.624 nan 8.310 nan 0.000 0.522 188 L N 2.568 123.687 121.223 -0.172 0.000 2.255 188 L HA 0.374 4.715 4.340 0.000 0.000 0.289 188 L C -1.031 175.413 176.870 -0.711 0.000 1.046 188 L CA -0.367 54.241 54.840 -0.387 0.000 0.816 188 L CB 0.415 42.160 42.059 -0.522 0.000 1.197 188 L HN 0.665 nan 8.230 nan 0.000 0.427 189 W N 2.746 123.629 121.300 -0.696 0.000 2.436 189 W HA 0.465 5.125 4.660 0.000 0.000 0.347 189 W C -0.481 175.398 176.519 -1.066 0.000 1.136 189 W CA -0.056 56.722 57.345 -0.945 0.000 1.286 189 W CB 0.858 29.471 29.460 -1.412 0.000 1.253 189 W HN 0.214 nan 8.180 nan 0.000 0.617 190 Y N 0.415 120.556 120.300 -0.266 0.000 2.499 190 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 190 Y C 0.204 176.302 175.900 0.330 0.000 0.987 190 Y CA -1.098 56.988 58.100 -0.023 0.000 1.044 190 Y CB 2.472 40.894 38.460 -0.064 0.000 1.245 190 Y HN 0.158 nan 8.280 nan 0.000 0.461 191 T N 4.388 119.275 114.554 0.555 0.000 2.841 191 T HA 0.494 4.844 4.350 0.000 0.000 0.285 191 T C -2.935 171.920 174.700 0.259 0.000 0.991 191 T CA -2.530 59.855 62.100 0.475 0.000 0.966 191 T CB 1.025 70.161 68.868 0.448 0.000 0.962 191 T HN 0.214 nan 8.240 nan 0.000 0.438 192 P HA 0.226 nan 4.420 nan 0.000 0.268 192 P C -0.529 176.858 177.300 0.145 0.000 1.208 192 P CA -0.137 63.044 63.100 0.136 0.000 0.777 192 P CB 0.356 32.127 31.700 0.119 0.000 0.875 193 I N 3.075 123.730 120.570 0.141 0.000 2.291 193 I HA 0.193 4.363 4.170 0.000 0.000 0.292 193 I C 1.926 178.152 176.117 0.181 0.000 1.064 193 I CA -0.240 61.186 61.300 0.209 0.000 1.269 193 I CB 0.592 38.758 38.000 0.277 0.000 1.418 193 I HN 0.431 nan 8.210 nan 0.000 0.485 194 R N 4.897 125.515 120.500 0.196 0.000 2.117 194 R HA -0.060 4.280 4.340 0.000 0.000 0.243 194 R C 0.727 177.089 176.300 0.103 0.000 1.143 194 R CA 1.485 57.675 56.100 0.149 0.000 0.968 194 R CB 0.270 30.674 30.300 0.173 0.000 0.863 194 R HN 0.544 nan 8.270 nan 0.000 0.444 195 R N 0.117 120.709 120.500 0.152 0.000 2.604 195 R HA 0.087 4.428 4.340 0.000 0.000 0.261 195 R C -1.811 174.585 176.300 0.161 0.000 1.080 195 R CA -0.432 55.686 56.100 0.031 0.000 0.917 195 R CB 1.515 31.715 30.300 -0.166 0.000 1.252 195 R HN 0.089 nan 8.270 nan 0.000 0.456 196 E N 4.176 124.354 120.200 -0.037 0.000 2.052 196 E HA 0.163 4.514 4.350 0.000 0.000 0.283 196 E C 0.028 176.750 176.600 0.204 0.000 1.071 196 E CA 0.074 56.361 56.400 -0.189 0.000 0.851 196 E CB 0.512 29.589 29.700 -1.038 0.000 1.066 196 E HN 0.574 nan 8.360 nan 0.000 0.396 197 W N 2.920 124.342 121.300 0.203 0.000 5.513 197 W HA 0.101 4.761 4.660 0.000 0.000 0.157 197 W C -0.922 175.553 176.519 -0.073 0.000 2.440 197 W CA -0.130 57.237 57.345 0.036 0.000 1.880 197 W CB -0.114 29.289 29.460 -0.095 0.000 0.675 197 W HN 0.265 nan 8.180 nan 0.000 1.113 198 Y N 0.511 120.612 120.300 -0.333 0.000 2.654 198 Y HA 0.515 5.065 4.550 0.000 0.000 0.327 198 Y C -0.216 175.654 175.900 -0.049 0.000 1.122 198 Y CA -1.404 56.395 58.100 -0.501 0.000 1.227 198 Y CB 0.523 38.473 38.460 -0.849 0.000 1.370 198 Y HN -0.152 nan 8.280 nan 0.000 0.528 199 Y N 0.932 121.418 120.300 0.311 0.000 2.812 199 Y HA 0.141 4.691 4.550 0.000 0.000 0.354 199 Y C 0.321 176.390 175.900 0.282 0.000 1.276 199 Y CA -0.479 57.823 58.100 0.338 0.000 1.639 199 Y CB 0.109 38.778 38.460 0.347 0.000 1.741 199 Y HN 0.398 nan 8.280 nan 0.000 0.479 200 E N 2.668 123.160 120.200 0.487 0.000 2.324 200 E HA 0.289 4.639 4.350 0.000 0.000 0.271 200 E C -0.685 176.109 176.600 0.323 0.000 1.028 200 E CA -0.324 56.323 56.400 0.412 0.000 0.890 200 E CB 0.756 30.849 29.700 0.655 0.000 1.004 200 E HN 0.407 nan 8.360 nan 0.000 0.431 201 V N 1.918 121.973 119.914 0.235 0.000 3.126 201 V HA 0.651 4.772 4.120 0.000 0.000 0.314 201 V C -0.375 175.804 176.094 0.142 0.000 1.138 201 V CA -1.004 61.404 62.300 0.181 0.000 1.034 201 V CB 1.694 33.612 31.823 0.158 0.000 1.075 201 V HN 0.558 nan 8.190 nan 0.000 0.442 202 I N 1.923 122.557 120.570 0.107 0.000 2.418 202 I HA 0.501 4.671 4.170 0.000 0.000 0.287 202 I C -0.628 175.509 176.117 0.033 0.000 1.008 202 I CA -0.451 60.904 61.300 0.090 0.000 1.104 202 I CB 1.814 39.875 38.000 0.102 0.000 1.264 202 I HN 0.481 nan 8.210 nan 0.000 0.438 203 I N 6.462 127.057 120.570 0.041 0.000 2.353 203 I HA 0.162 4.332 4.170 0.000 0.000 0.293 203 I C 1.014 177.159 176.117 0.048 0.000 0.992 203 I CA -0.386 60.902 61.300 -0.020 0.000 1.268 203 I CB 1.722 39.694 38.000 -0.048 0.000 1.387 203 I HN 0.504 nan 8.210 nan 0.000 0.478 204 V N 2.634 122.545 119.914 -0.004 0.000 3.477 204 V HA 0.437 4.557 4.120 0.000 0.000 0.297 204 V C 0.344 176.419 176.094 -0.031 0.000 1.433 204 V CA -0.088 62.237 62.300 0.040 0.000 1.052 204 V CB -0.113 31.724 31.823 0.024 0.000 0.895 204 V HN 0.911 nan 8.190 nan 0.000 0.438 205 R N -0.412 119.969 120.500 -0.199 0.000 2.664 205 R HA 0.676 5.016 4.340 0.000 0.000 0.260 205 R C -2.586 173.432 176.300 -0.470 0.000 1.062 205 R CA -0.350 55.516 56.100 -0.390 0.000 0.902 205 R CB 2.511 32.374 30.300 -0.729 0.000 1.258 205 R HN 0.023 nan 8.270 nan 0.000 0.465 206 V N 2.621 122.225 119.914 -0.517 0.000 2.686 206 V HA 0.476 4.596 4.120 0.000 0.000 0.306 206 V C -0.738 175.256 176.094 -0.167 0.000 1.065 206 V CA -0.674 61.400 62.300 -0.376 0.000 0.894 206 V CB 2.036 33.498 31.823 -0.602 0.000 1.004 206 V HN 0.828 nan 8.190 nan 0.000 0.424 207 E N 4.037 124.202 120.200 -0.058 0.000 2.393 207 E HA 0.711 5.061 4.350 0.000 0.000 0.265 207 E C -1.536 175.071 176.600 0.011 0.000 0.941 207 E CA -0.900 55.491 56.400 -0.016 0.000 0.801 207 E CB 2.591 32.308 29.700 0.029 0.000 1.313 207 E HN 0.380 nan 8.360 nan 0.000 0.435 208 I N 2.481 123.067 120.570 0.027 0.000 2.571 208 I HA 0.175 4.346 4.170 0.000 0.000 0.286 208 I C -0.525 175.630 176.117 0.063 0.000 1.134 208 I CA -0.705 60.629 61.300 0.055 0.000 1.052 208 I CB 1.228 39.255 38.000 0.046 0.000 1.237 208 I HN 0.560 nan 8.210 nan 0.000 0.435 209 N N 4.753 123.505 118.700 0.086 0.000 2.702 209 N HA -0.232 4.509 4.740 0.000 0.000 0.255 209 N C 1.300 176.841 175.510 0.053 0.000 0.983 209 N CA 1.568 54.665 53.050 0.079 0.000 0.768 209 N CB -0.476 38.063 38.487 0.087 0.000 0.918 209 N HN 1.182 nan 8.380 nan 0.000 0.540 210 G N -1.082 107.745 108.800 0.045 0.000 2.225 210 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 210 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 210 G C -0.061 174.844 174.900 0.008 0.000 0.988 210 G CA 0.568 45.685 45.100 0.029 0.000 0.625 210 G HN 0.652 nan 8.290 nan 0.000 0.527 211 Q N 1.176 120.981 119.800 0.009 0.000 2.322 211 Q HA 0.449 4.789 4.340 0.000 0.000 0.256 211 Q C -0.182 175.806 176.000 -0.019 0.000 0.960 211 Q CA -0.618 55.182 55.803 -0.006 0.000 0.934 211 Q CB 0.580 29.319 28.738 0.002 0.000 1.200 211 Q HN 0.273 nan 8.270 nan 0.000 0.435 212 D N 3.193 123.568 120.400 -0.041 0.000 2.506 212 D HA -0.103 4.537 4.640 0.000 0.000 0.234 212 D C 0.401 176.693 176.300 -0.014 0.000 1.143 212 D CA 0.193 54.159 54.000 -0.057 0.000 0.871 212 D CB 0.919 41.674 40.800 -0.075 0.000 1.190 212 D HN 0.589 nan 8.370 nan 0.000 0.459 213 L N 2.875 124.108 121.223 0.016 0.000 2.558 213 L HA 0.102 4.442 4.340 0.000 0.000 0.225 213 L C 0.858 177.780 176.870 0.088 0.000 1.128 213 L CA 0.470 55.352 54.840 0.070 0.000 0.868 213 L CB -0.824 41.320 42.059 0.142 0.000 1.006 213 L HN 0.664 nan 8.230 nan 0.000 0.454 214 K N 0.982 121.429 120.400 0.079 0.000 5.275 214 K HA -0.235 4.086 4.320 0.000 0.000 0.346 214 K C -0.818 175.792 176.600 0.016 0.000 0.796 214 K CA 0.730 57.044 56.287 0.044 0.000 1.003 214 K CB -0.590 31.912 32.500 0.002 0.000 1.951 214 K HN 0.274 nan 8.250 nan 0.000 0.372 215 M N 1.456 121.048 119.600 -0.014 0.000 2.755 215 M HA 0.143 4.623 4.480 0.000 0.000 0.273 215 M C -0.822 175.335 176.300 -0.240 0.000 1.278 215 M CA -1.110 54.090 55.300 -0.167 0.000 0.819 215 M CB 1.238 33.654 32.600 -0.305 0.000 1.694 215 M HN 0.309 nan 8.290 nan 0.000 0.460 216 D N 1.315 121.563 120.400 -0.252 0.000 2.389 216 D HA 0.056 4.696 4.640 0.000 0.000 0.263 216 D C 1.243 177.343 176.300 -0.334 0.000 1.255 216 D CA -0.194 53.682 54.000 -0.207 0.000 0.914 216 D CB 0.878 41.577 40.800 -0.168 0.000 1.116 216 D HN 0.760 nan 8.370 nan 0.000 0.502 217 c N 3.936 122.428 118.600 -0.179 0.000 2.388 217 c HA -0.107 4.463 4.570 0.000 0.000 0.299 217 c C 1.938 175.990 174.090 -0.063 0.000 1.390 217 c CA 0.153 56.445 56.329 -0.062 0.000 1.808 217 c CB -0.751 41.866 42.510 0.178 0.000 1.831 217 c HN 0.605 nan 8.230 nan 0.000 0.548 218 K N 0.534 120.876 120.400 -0.097 0.000 2.155 218 K HA -0.065 4.256 4.320 0.000 0.000 0.203 218 K C 2.161 178.708 176.600 -0.088 0.000 1.052 218 K CA 1.087 57.361 56.287 -0.023 0.000 0.948 218 K CB -0.221 32.279 32.500 -0.000 0.000 0.728 218 K HN 0.522 nan 8.250 nan 0.000 0.448 219 E N 0.315 120.355 120.200 -0.267 0.000 2.160 219 E HA -0.183 4.167 4.350 0.000 0.000 0.195 219 E C 1.787 178.307 176.600 -0.133 0.000 0.991 219 E CA 1.380 57.620 56.400 -0.266 0.000 0.810 219 E CB -0.173 29.285 29.700 -0.404 0.000 0.742 219 E HN 0.514 nan 8.360 nan 0.000 0.466 220 Y N 0.255 120.572 120.300 0.030 0.000 2.395 220 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 220 Y C 1.703 177.629 175.900 0.044 0.000 1.123 220 Y CA 0.479 58.597 58.100 0.030 0.000 1.227 220 Y CB 0.124 38.589 38.460 0.009 0.000 1.012 220 Y HN -0.004 nan 8.280 nan 0.000 0.552 221 N N -0.703 118.112 118.700 0.192 0.000 2.238 221 N HA -0.050 4.690 4.740 0.000 0.000 0.222 221 N C -0.564 175.026 175.510 0.134 0.000 1.133 221 N CA -0.123 53.022 53.050 0.160 0.000 0.854 221 N CB 0.015 38.610 38.487 0.179 0.000 1.041 221 N HN 0.209 nan 8.380 nan 0.000 0.510 222 Y N 3.172 123.423 120.300 -0.081 0.000 2.828 222 Y HA -0.053 4.497 4.550 0.000 0.000 0.359 222 Y C 0.921 176.737 175.900 -0.139 0.000 1.258 222 Y CA 0.503 58.418 58.100 -0.308 0.000 1.652 222 Y CB -0.389 37.859 38.460 -0.354 0.000 1.232 222 Y HN 0.164 nan 8.280 nan 0.000 0.513 223 D N 1.891 122.140 120.400 -0.252 0.000 3.196 223 D HA -0.188 4.453 4.640 0.000 0.000 0.237 223 D C -0.889 175.565 176.300 0.257 0.000 0.807 223 D CA 1.918 55.969 54.000 0.085 0.000 2.019 223 D CB -1.112 39.539 40.800 -0.250 0.000 1.261 223 D HN 0.686 nan 8.370 nan 0.000 0.608 224 K N -0.974 119.494 120.400 0.114 0.000 2.617 224 K HA 0.706 5.027 4.320 0.000 0.000 0.293 224 K C -1.531 175.111 176.600 0.070 0.000 1.034 224 K CA -0.774 55.611 56.287 0.163 0.000 0.884 224 K CB 1.660 34.278 32.500 0.197 0.000 1.541 224 K HN 0.092 nan 8.250 nan 0.000 0.409 225 S N 0.914 116.670 115.700 0.093 0.000 2.733 225 S HA 0.573 5.043 4.470 0.000 0.000 0.294 225 S C -1.008 173.626 174.600 0.057 0.000 1.149 225 S CA -0.846 57.388 58.200 0.056 0.000 1.034 225 S CB 0.357 63.609 63.200 0.087 0.000 1.015 225 S HN 0.568 nan 8.310 nan 0.000 0.486 226 I N 1.689 122.253 120.570 -0.009 0.000 2.689 226 I HA 0.761 4.931 4.170 0.000 0.000 0.299 226 I C -1.138 175.024 176.117 0.076 0.000 1.059 226 I CA -1.045 60.269 61.300 0.023 0.000 1.055 226 I CB 1.961 39.858 38.000 -0.171 0.000 1.243 226 I HN 0.228 nan 8.210 nan 0.000 0.425 227 V N 4.018 124.043 119.914 0.185 0.000 2.461 227 V HA 0.387 4.507 4.120 0.000 0.000 0.275 227 V C -0.574 175.674 176.094 0.256 0.000 1.047 227 V CA 0.255 62.684 62.300 0.216 0.000 0.955 227 V CB 0.954 32.916 31.823 0.232 0.000 0.988 227 V HN 0.861 nan 8.190 nan 0.000 0.471 228 D N 2.440 122.946 120.400 0.177 0.000 2.891 228 D HA 0.289 4.930 4.640 0.000 0.000 0.224 228 D C 0.658 177.020 176.300 0.103 0.000 1.321 228 D CA -0.027 54.054 54.000 0.134 0.000 0.929 228 D CB 2.111 42.944 40.800 0.054 0.000 1.551 228 D HN 0.383 nan 8.370 nan 0.000 0.574 229 S N 1.589 117.338 115.700 0.082 0.000 2.446 229 S HA 0.104 4.575 4.470 0.000 0.000 0.225 229 S C 2.061 176.690 174.600 0.048 0.000 1.016 229 S CA 0.454 58.697 58.200 0.072 0.000 0.943 229 S CB -0.039 63.176 63.200 0.025 0.000 0.786 229 S HN 0.527 nan 8.310 nan 0.000 0.508 230 G N 1.258 110.055 108.800 -0.004 0.000 2.535 230 G HA2 0.090 4.050 3.960 0.000 0.000 0.218 230 G HA3 0.090 4.050 3.960 0.000 0.000 0.218 230 G C 0.288 175.177 174.900 -0.018 0.000 1.122 230 G CA 0.624 45.695 45.100 -0.048 0.000 0.769 230 G HN 0.501 nan 8.290 nan 0.000 0.549 231 T N 0.203 114.766 114.554 0.015 0.000 2.794 231 T HA 0.395 4.745 4.350 0.000 0.000 0.280 231 T C 1.261 175.985 174.700 0.040 0.000 0.987 231 T CA -0.391 61.719 62.100 0.017 0.000 0.993 231 T CB 1.935 70.807 68.868 0.007 0.000 0.939 231 T HN -0.025 nan 8.240 nan 0.000 0.449 232 T N 3.180 117.752 114.554 0.030 0.000 2.668 232 T HA -0.018 4.333 4.350 0.000 0.000 0.262 232 T C 1.140 175.862 174.700 0.036 0.000 1.045 232 T CA 0.896 63.018 62.100 0.038 0.000 1.152 232 T CB -0.077 68.801 68.868 0.017 0.000 0.864 232 T HN 0.465 nan 8.240 nan 0.000 0.419 233 N N 1.243 119.947 118.700 0.007 0.000 2.408 233 N HA 0.235 4.975 4.740 0.000 0.000 0.260 233 N C -0.577 174.930 175.510 -0.004 0.000 1.242 233 N CA -0.426 52.615 53.050 -0.014 0.000 0.959 233 N CB 0.480 38.935 38.487 -0.053 0.000 1.201 233 N HN 0.163 nan 8.380 nan 0.000 0.511 234 L N 1.862 123.074 121.223 -0.018 0.000 2.389 234 L HA 0.221 4.561 4.340 0.000 0.000 0.265 234 L C -0.137 176.734 176.870 0.001 0.000 1.167 234 L CA -0.464 54.376 54.840 -0.001 0.000 1.045 234 L CB -0.283 41.777 42.059 0.002 0.000 1.351 234 L HN 0.236 nan 8.230 nan 0.000 0.419 235 R N 5.021 125.521 120.500 -0.000 0.000 2.389 235 R HA 0.504 4.844 4.340 0.000 0.000 0.295 235 R C -0.947 175.372 176.300 0.032 0.000 1.075 235 R CA -0.389 55.713 56.100 0.003 0.000 1.005 235 R CB 1.027 31.308 30.300 -0.030 0.000 0.987 235 R HN 0.529 nan 8.270 nan 0.000 0.452 236 L N 3.529 124.802 121.223 0.082 0.000 2.333 236 L HA 0.524 4.864 4.340 0.000 0.000 0.263 236 L C -2.280 174.656 176.870 0.109 0.000 1.014 236 L CA -2.757 52.154 54.840 0.118 0.000 0.820 236 L CB 2.078 44.252 42.059 0.191 0.000 1.352 236 L HN 0.267 nan 8.230 nan 0.000 0.421 237 P HA -0.004 nan 4.420 nan 0.000 0.272 237 P C 0.155 177.536 177.300 0.136 0.000 1.248 237 P CA -0.225 62.941 63.100 0.110 0.000 0.799 237 P CB 0.630 32.417 31.700 0.146 0.000 0.997 238 K N 0.999 121.469 120.400 0.117 0.000 1.973 238 K HA -0.203 4.117 4.320 0.000 0.000 0.212 238 K C 1.648 178.335 176.600 0.145 0.000 1.047 238 K CA 1.876 58.230 56.287 0.113 0.000 0.937 238 K CB -0.292 32.255 32.500 0.079 0.000 0.721 238 K HN 0.192 nan 8.250 nan 0.000 0.440 239 K N 0.243 120.696 120.400 0.089 0.000 2.057 239 K HA -0.113 4.207 4.320 0.000 0.000 0.207 239 K C 2.081 178.735 176.600 0.090 0.000 1.049 239 K CA 1.483 57.805 56.287 0.059 0.000 0.931 239 K CB -0.131 32.359 32.500 -0.016 0.000 0.714 239 K HN 0.013 nan 8.250 nan 0.000 0.440 240 V N 1.132 121.116 119.914 0.116 0.000 2.332 240 V HA -0.252 3.868 4.120 0.000 0.000 0.248 240 V C 1.982 178.182 176.094 0.176 0.000 1.055 240 V CA 1.775 64.169 62.300 0.157 0.000 1.038 240 V CB -0.502 31.447 31.823 0.210 0.000 0.651 240 V HN 0.242 nan 8.190 nan 0.000 0.450 241 F N 1.210 121.202 119.950 0.069 0.000 2.171 241 F HA -0.169 4.359 4.527 0.000 0.000 0.300 241 F C 2.361 178.209 175.800 0.081 0.000 1.090 241 F CA 1.990 60.035 58.000 0.076 0.000 1.293 241 F CB -0.132 38.909 39.000 0.068 0.000 1.013 241 F HN 0.242 nan 8.300 nan 0.000 0.486 242 E N 0.254 120.562 120.200 0.179 0.000 2.072 242 E HA -0.153 4.198 4.350 0.000 0.000 0.191 242 E C 2.400 178.983 176.600 -0.028 0.000 0.985 242 E CA 0.940 57.382 56.400 0.071 0.000 0.801 242 E CB -0.427 29.345 29.700 0.121 0.000 0.750 242 E HN 0.497 nan 8.360 nan 0.000 0.452 243 A N 1.753 124.574 122.820 0.001 0.000 1.873 243 A HA -0.059 4.261 4.320 0.000 0.000 0.215 243 A C 2.417 179.977 177.584 -0.040 0.000 1.186 243 A CA 1.631 53.662 52.037 -0.009 0.000 0.616 243 A CB -0.679 18.337 19.000 0.028 0.000 0.823 243 A HN 0.277 nan 8.150 nan 0.000 0.442 244 A N -0.616 122.177 122.820 -0.045 0.000 1.858 244 A HA -0.021 4.299 4.320 0.000 0.000 0.216 244 A C 2.228 179.741 177.584 -0.118 0.000 1.190 244 A CA 1.806 53.805 52.037 -0.062 0.000 0.617 244 A CB -1.138 17.837 19.000 -0.042 0.000 0.827 244 A HN 0.413 nan 8.150 nan 0.000 0.443 245 V N 0.553 120.318 119.914 -0.247 0.000 2.392 245 V HA -0.300 3.820 4.120 0.000 0.000 0.249 245 V C 2.578 178.514 176.094 -0.263 0.000 1.059 245 V CA 2.495 64.645 62.300 -0.249 0.000 1.051 245 V CB -0.652 30.899 31.823 -0.453 0.000 0.658 245 V HN 0.708 nan 8.190 nan 0.000 0.455 246 K N -0.276 119.998 120.400 -0.211 0.000 1.985 246 K HA -0.217 4.103 4.320 0.000 0.000 0.210 246 K C 2.506 179.008 176.600 -0.164 0.000 1.047 246 K CA 1.989 58.162 56.287 -0.190 0.000 0.932 246 K CB -0.448 31.982 32.500 -0.116 0.000 0.716 246 K HN 0.389 nan 8.250 nan 0.000 0.439 247 S N 0.811 116.450 115.700 -0.102 0.000 2.365 247 S HA -0.192 4.278 4.470 0.000 0.000 0.221 247 S C 2.018 176.594 174.600 -0.040 0.000 1.037 247 S CA 1.944 60.110 58.200 -0.056 0.000 1.060 247 S CB -0.484 62.700 63.200 -0.026 0.000 0.974 247 S HN 0.382 nan 8.310 nan 0.000 0.427 248 I N 1.479 122.036 120.570 -0.021 0.000 2.145 248 I HA -0.312 3.858 4.170 0.000 0.000 0.244 248 I C 2.644 178.787 176.117 0.044 0.000 1.075 248 I CA 1.778 63.117 61.300 0.065 0.000 1.332 248 I CB -0.523 37.545 38.000 0.114 0.000 1.033 248 I HN 0.323 nan 8.210 nan 0.000 0.410 249 K N 0.883 121.154 120.400 -0.215 0.000 2.044 249 K HA -0.221 4.099 4.320 0.000 0.000 0.210 249 K C 2.332 178.849 176.600 -0.138 0.000 1.049 249 K CA 1.709 57.743 56.287 -0.421 0.000 0.927 249 K CB -0.404 31.616 32.500 -0.801 0.000 0.713 249 K HN 0.389 nan 8.250 nan 0.000 0.443 250 A N 1.714 124.466 122.820 -0.113 0.000 1.849 250 A HA -0.219 4.101 4.320 0.000 0.000 0.217 250 A C 2.416 180.000 177.584 0.000 0.000 1.202 250 A CA 2.360 54.364 52.037 -0.055 0.000 0.629 250 A CB -1.075 17.896 19.000 -0.048 0.000 0.834 250 A HN 0.390 nan 8.150 nan 0.000 0.447 251 A N -0.238 122.600 122.820 0.030 0.000 2.131 251 A HA -0.050 4.270 4.320 0.000 0.000 0.220 251 A C 2.236 179.873 177.584 0.089 0.000 1.158 251 A CA 2.249 54.323 52.037 0.062 0.000 0.665 251 A CB -0.768 18.285 19.000 0.089 0.000 0.795 251 A HN 1.030 nan 8.150 nan 0.000 0.460 252 S N -0.348 115.433 115.700 0.135 0.000 2.517 252 S HA -0.025 4.445 4.470 0.000 0.000 0.214 252 S C 1.651 176.336 174.600 0.143 0.000 0.991 252 S CA 0.765 59.073 58.200 0.180 0.000 0.906 252 S CB -0.569 62.899 63.200 0.447 0.000 0.789 252 S HN 0.983 nan 8.310 nan 0.000 0.513 253 S N 1.769 117.516 115.700 0.078 0.000 2.497 253 S HA -0.235 4.235 4.470 0.000 0.000 0.260 253 S C 1.515 176.103 174.600 -0.021 0.000 0.988 253 S CA 1.640 59.853 58.200 0.023 0.000 0.967 253 S CB -1.568 61.625 63.200 -0.011 0.000 0.741 253 S HN 0.554 nan 8.310 nan 0.000 0.521 254 T N 1.757 116.295 114.554 -0.027 0.000 2.684 254 T HA -0.038 4.312 4.350 0.000 0.000 0.267 254 T C 0.825 175.459 174.700 -0.109 0.000 1.036 254 T CA 1.292 63.355 62.100 -0.062 0.000 1.148 254 T CB -0.189 68.637 68.868 -0.070 0.000 0.863 254 T HN 0.654 nan 8.240 nan 0.000 0.436 255 E N 0.587 120.686 120.200 -0.170 0.000 2.222 255 E HA 0.389 4.740 4.350 0.000 0.000 0.267 255 E C -0.509 175.705 176.600 -0.642 0.000 0.963 255 E CA -0.783 55.397 56.400 -0.366 0.000 0.837 255 E CB 1.091 30.562 29.700 -0.380 0.000 1.183 255 E HN -0.101 nan 8.360 nan 0.000 0.403 256 K N 1.690 121.685 120.400 -0.674 0.000 2.206 256 K HA 0.439 4.759 4.320 0.000 0.000 0.264 256 K C -1.149 175.031 176.600 -0.700 0.000 0.967 256 K CA -0.441 55.530 56.287 -0.527 0.000 0.844 256 K CB 0.651 33.017 32.500 -0.223 0.000 1.099 256 K HN 0.351 nan 8.250 nan 0.000 0.441 257 F N 3.530 123.573 119.950 0.154 0.000 2.529 257 F HA 0.307 4.834 4.527 0.000 0.000 0.320 257 F C -1.624 174.308 175.800 0.220 0.000 1.118 257 F CA -2.244 55.818 58.000 0.102 0.000 0.915 257 F CB 1.408 40.423 39.000 0.025 0.000 1.161 257 F HN 0.299 nan 8.300 nan 0.000 0.445 258 P HA -0.074 nan 4.420 nan 0.000 0.258 258 P C 0.345 177.866 177.300 0.369 0.000 1.172 258 P CA 0.339 63.585 63.100 0.243 0.000 0.762 258 P CB 0.853 32.646 31.700 0.156 0.000 0.764 259 D N 3.600 124.200 120.400 0.334 0.000 2.315 259 D HA -0.189 4.451 4.640 0.000 0.000 0.198 259 D C 1.986 178.513 176.300 0.378 0.000 1.010 259 D CA 2.070 56.296 54.000 0.377 0.000 0.911 259 D CB -0.368 40.563 40.800 0.218 0.000 0.897 259 D HN 0.629 nan 8.370 nan 0.000 0.455 260 G N -0.115 108.850 108.800 0.276 0.000 2.471 260 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 260 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 260 G C 1.362 176.384 174.900 0.204 0.000 1.125 260 G CA 0.029 45.257 45.100 0.213 0.000 0.775 260 G HN 0.248 nan 8.290 nan 0.000 0.548 261 F N 0.715 120.693 119.950 0.046 0.000 2.126 261 F HA -0.057 4.470 4.527 0.000 0.000 0.299 261 F C 1.910 177.528 175.800 -0.303 0.000 1.096 261 F CA 1.079 58.965 58.000 -0.191 0.000 1.255 261 F CB -0.218 38.546 39.000 -0.393 0.000 0.997 261 F HN 0.230 nan 8.300 nan 0.000 0.479 262 W N 0.519 121.826 121.300 0.011 0.000 2.961 262 W HA 0.127 4.787 4.660 0.000 0.000 0.240 262 W C 0.695 177.329 176.519 0.191 0.000 1.305 262 W CA 0.249 57.526 57.345 -0.113 0.000 1.465 262 W CB -0.499 28.917 29.460 -0.073 0.000 1.135 262 W HN -0.059 nan 8.180 nan 0.000 0.688 263 L N 0.616 121.999 121.223 0.266 0.000 3.154 263 L HA 0.382 4.722 4.340 0.000 0.000 0.266 263 L C 1.625 178.574 176.870 0.131 0.000 1.300 263 L CA 0.094 55.086 54.840 0.254 0.000 1.028 263 L CB -0.257 41.926 42.059 0.207 0.000 1.412 263 L HN 0.171 nan 8.230 nan 0.000 0.564 264 G N 0.160 109.009 108.800 0.082 0.000 2.200 264 G HA2 -0.333 3.628 3.960 0.000 0.000 0.268 264 G HA3 -0.333 3.628 3.960 0.000 0.000 0.268 264 G C 0.841 175.745 174.900 0.005 0.000 0.986 264 G CA 1.167 46.270 45.100 0.006 0.000 0.677 264 G HN 0.556 nan 8.290 nan 0.000 0.532 265 E N -0.958 119.260 120.200 0.030 0.000 2.079 265 E HA 0.068 4.418 4.350 0.000 0.000 0.191 265 E C 1.121 177.754 176.600 0.055 0.000 0.961 265 E CA 0.162 56.589 56.400 0.044 0.000 0.823 265 E CB 0.027 29.765 29.700 0.063 0.000 0.789 265 E HN 0.458 nan 8.360 nan 0.000 0.459 266 Q N 1.125 120.976 119.800 0.085 0.000 2.259 266 Q HA 0.298 4.638 4.340 0.000 0.000 0.249 266 Q C -0.072 176.038 176.000 0.184 0.000 0.914 266 Q CA -0.051 55.827 55.803 0.124 0.000 0.904 266 Q CB 1.562 30.398 28.738 0.163 0.000 1.213 266 Q HN 0.142 nan 8.270 nan 0.000 0.428 267 L N 0.762 122.068 121.223 0.138 0.000 2.469 267 L HA 0.625 4.965 4.340 0.000 0.000 0.253 267 L C 0.082 177.016 176.870 0.108 0.000 1.143 267 L CA -0.769 54.161 54.840 0.150 0.000 0.804 267 L CB 0.986 43.072 42.059 0.045 0.000 1.214 267 L HN 0.261 nan 8.230 nan 0.000 0.476 268 V N -0.072 119.844 119.914 0.002 0.000 2.808 268 V HA 0.593 4.714 4.120 0.000 0.000 0.308 268 V C -1.270 174.556 176.094 -0.447 0.000 1.099 268 V CA -0.315 61.777 62.300 -0.347 0.000 0.920 268 V CB 1.820 33.216 31.823 -0.711 0.000 1.014 268 V HN 0.933 nan 8.190 nan 0.000 0.425 269 c N 5.115 123.294 118.600 -0.702 0.000 3.086 269 c HA 0.756 5.326 4.570 0.000 0.000 0.311 269 c C -1.177 172.476 174.090 -0.730 0.000 1.260 269 c CA -1.101 54.916 56.329 -0.520 0.000 1.426 269 c CB 1.733 44.114 42.510 -0.216 0.000 1.826 269 c HN 0.899 nan 8.230 nan 0.000 0.474 270 W N 0.434 121.777 121.300 0.070 0.000 2.962 270 W HA 0.439 5.100 4.660 0.000 0.000 0.341 270 W C -0.510 176.025 176.519 0.028 0.000 1.155 270 W CA -0.450 56.917 57.345 0.036 0.000 1.165 270 W CB 1.252 30.721 29.460 0.014 0.000 1.435 270 W HN 0.662 nan 8.180 nan 0.000 0.546 271 Q N 0.901 120.837 119.800 0.226 0.000 2.523 271 Q HA 0.182 4.522 4.340 0.000 0.000 0.283 271 Q C 0.362 176.447 176.000 0.141 0.000 1.140 271 Q CA 0.285 56.168 55.803 0.132 0.000 0.981 271 Q CB -0.049 28.751 28.738 0.103 0.000 1.310 271 Q HN 0.391 nan 8.270 nan 0.000 0.483 272 A N 1.122 123.999 122.820 0.095 0.000 2.513 272 A HA 0.398 4.718 4.320 0.000 0.000 0.274 272 A C 1.346 178.987 177.584 0.095 0.000 1.115 272 A CA 0.693 52.785 52.037 0.091 0.000 0.792 272 A CB -1.383 17.653 19.000 0.060 0.000 1.053 272 A HN 1.090 nan 8.150 nan 0.000 0.515 273 G N 2.081 110.954 108.800 0.122 0.000 2.241 273 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 273 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 273 G C 1.026 175.967 174.900 0.069 0.000 0.998 273 G CA 1.103 46.266 45.100 0.105 0.000 0.621 273 G HN 2.016 nan 8.290 nan 0.000 0.519 274 T N 0.342 114.933 114.554 0.062 0.000 3.324 274 T HA 0.403 4.753 4.350 0.000 0.000 0.250 274 T C 0.836 175.453 174.700 -0.139 0.000 1.059 274 T CA 0.965 63.067 62.100 0.003 0.000 0.951 274 T CB -0.281 68.613 68.868 0.044 0.000 1.030 274 T HN 0.512 nan 8.240 nan 0.000 0.576 275 T N 5.703 120.116 114.554 -0.235 0.000 2.792 275 T HA 0.150 4.500 4.350 0.000 0.000 0.286 275 T C -1.921 172.200 174.700 -0.965 0.000 0.970 275 T CA -0.824 60.812 62.100 -0.774 0.000 1.187 275 T CB 0.644 68.927 68.868 -0.975 0.000 0.915 275 T HN 0.282 nan 8.240 nan 0.000 0.529 276 P HA 0.043 nan 4.420 nan 0.000 0.232 276 P C 0.351 177.388 177.300 -0.438 0.000 1.738 276 P CA -0.249 62.469 63.100 -0.637 0.000 0.948 276 P CB -0.354 30.971 31.700 -0.625 0.000 1.943 277 W N 2.188 123.372 121.300 -0.192 0.000 2.305 277 W HA -0.290 4.370 4.660 0.000 0.000 0.308 277 W C 2.043 178.575 176.519 0.021 0.000 1.226 277 W CA 1.525 58.840 57.345 -0.050 0.000 1.253 277 W CB -1.293 28.118 29.460 -0.082 0.000 1.146 277 W HN 0.314 nan 8.180 nan 0.000 0.507 278 N N 0.993 119.814 118.700 0.201 0.000 2.381 278 N HA -0.155 4.585 4.740 0.000 0.000 0.182 278 N C 1.521 177.064 175.510 0.055 0.000 1.025 278 N CA 1.707 54.839 53.050 0.137 0.000 0.888 278 N CB -1.061 37.495 38.487 0.114 0.000 0.965 278 N HN 0.338 nan 8.380 nan 0.000 0.438 279 I N -2.967 117.553 120.570 -0.082 0.000 2.439 279 I HA 0.039 4.209 4.170 0.000 0.000 0.251 279 I C -0.120 175.942 176.117 -0.092 0.000 1.139 279 I CA 0.333 61.541 61.300 -0.154 0.000 1.438 279 I CB -0.491 37.322 38.000 -0.312 0.000 1.085 279 I HN -0.165 nan 8.210 nan 0.000 0.427 280 F N 4.103 124.157 119.950 0.172 0.000 2.484 280 F HA 0.371 4.898 4.527 0.000 0.000 0.360 280 F C -1.744 174.218 175.800 0.270 0.000 1.101 280 F CA -2.788 55.375 58.000 0.272 0.000 1.251 280 F CB -0.284 38.900 39.000 0.307 0.000 1.132 280 F HN -0.034 nan 8.300 nan 0.000 0.570 281 P HA 0.299 nan 4.420 nan 0.000 0.278 281 P C -0.903 176.635 177.300 0.397 0.000 1.266 281 P CA -0.324 62.988 63.100 0.353 0.000 0.807 281 P CB 1.704 33.567 31.700 0.273 0.000 1.094 282 V N -1.589 118.484 119.914 0.264 0.000 2.834 282 V HA 0.628 4.748 4.120 0.000 0.000 0.313 282 V C -0.051 176.171 176.094 0.213 0.000 1.060 282 V CA -0.850 61.594 62.300 0.240 0.000 0.989 282 V CB 0.940 32.848 31.823 0.142 0.000 1.041 282 V HN 0.313 nan 8.190 nan 0.000 0.459 283 I N 2.142 122.834 120.570 0.203 0.000 2.545 283 I HA 0.605 4.775 4.170 0.000 0.000 0.292 283 I C -0.189 175.967 176.117 0.066 0.000 1.040 283 I CA -0.166 61.210 61.300 0.126 0.000 1.068 283 I CB 2.272 40.355 38.000 0.139 0.000 1.251 283 I HN 0.735 nan 8.210 nan 0.000 0.424 284 S N 6.313 122.019 115.700 0.009 0.000 2.557 284 S HA 0.663 5.133 4.470 0.000 0.000 0.291 284 S C -0.664 173.865 174.600 -0.119 0.000 1.116 284 S CA -0.642 57.517 58.200 -0.068 0.000 0.992 284 S CB 1.639 64.786 63.200 -0.088 0.000 1.028 284 S HN 0.329 nan 8.310 nan 0.000 0.484 285 L N 2.862 123.944 121.223 -0.236 0.000 2.307 285 L HA 0.512 4.852 4.340 0.000 0.000 0.284 285 L C -1.297 175.326 176.870 -0.412 0.000 1.023 285 L CA -0.800 53.877 54.840 -0.273 0.000 0.810 285 L CB 0.734 42.604 42.059 -0.316 0.000 1.231 285 L HN 0.626 nan 8.230 nan 0.000 0.423 286 Y N 3.959 124.009 120.300 -0.416 0.000 2.454 286 Y HA 0.411 4.961 4.550 0.000 0.000 0.345 286 Y C -0.000 175.625 175.900 -0.458 0.000 0.970 286 Y CA -0.281 57.554 58.100 -0.441 0.000 1.204 286 Y CB 0.750 38.986 38.460 -0.372 0.000 1.122 286 Y HN 0.342 nan 8.280 nan 0.000 0.514 287 L N 4.634 125.456 121.223 -0.667 0.000 2.307 287 L HA 0.406 4.746 4.340 0.000 0.000 0.282 287 L C 0.378 176.965 176.870 -0.471 0.000 1.051 287 L CA -0.862 53.582 54.840 -0.659 0.000 0.804 287 L CB 1.337 42.807 42.059 -0.982 0.000 1.197 287 L HN 0.602 nan 8.230 nan 0.000 0.431 288 M N 2.838 122.360 119.600 -0.130 0.000 2.390 288 M HA 0.096 4.576 4.480 0.000 0.000 0.353 288 M C 0.678 177.103 176.300 0.208 0.000 1.623 288 M CA 0.248 55.579 55.300 0.050 0.000 1.065 288 M CB 0.294 32.943 32.600 0.082 0.000 2.025 288 M HN 0.733 nan 8.290 nan 0.000 0.461 289 G N 4.013 112.999 108.800 0.310 0.000 2.570 289 G HA2 0.111 4.071 3.960 0.000 0.000 0.276 289 G HA3 0.111 4.071 3.960 0.000 0.000 0.276 289 G C 0.160 175.260 174.900 0.334 0.000 1.346 289 G CA -0.365 45.034 45.100 0.497 0.000 1.034 289 G HN 0.887 nan 8.290 nan 0.000 0.512 290 E N -1.673 118.714 120.200 0.311 0.000 2.250 290 E HA 0.046 4.396 4.350 0.000 0.000 0.192 290 E C 0.592 177.285 176.600 0.156 0.000 0.986 290 E CA 0.021 56.543 56.400 0.203 0.000 0.849 290 E CB 0.367 30.166 29.700 0.166 0.000 0.797 290 E HN 0.081 nan 8.360 nan 0.000 0.482 291 V N 1.624 121.642 119.914 0.173 0.000 2.644 291 V HA 0.030 4.150 4.120 0.000 0.000 0.295 291 V C 0.598 176.767 176.094 0.125 0.000 1.053 291 V CA -0.375 62.004 62.300 0.131 0.000 0.987 291 V CB 1.571 33.473 31.823 0.131 0.000 1.006 291 V HN 0.110 nan 8.190 nan 0.000 0.472 292 T N 3.940 118.551 114.554 0.095 0.000 2.933 292 T HA -0.039 4.311 4.350 0.000 0.000 0.306 292 T C 0.983 175.738 174.700 0.091 0.000 1.045 292 T CA 0.395 62.546 62.100 0.085 0.000 1.143 292 T CB -0.420 68.487 68.868 0.065 0.000 1.003 292 T HN 0.905 nan 8.240 nan 0.000 0.540 293 N N 1.961 120.714 118.700 0.088 0.000 2.696 293 N HA -0.192 4.549 4.740 0.000 0.000 0.249 293 N C -0.322 175.255 175.510 0.111 0.000 1.090 293 N CA 1.105 54.208 53.050 0.088 0.000 0.716 293 N CB -0.837 37.692 38.487 0.071 0.000 1.020 293 N HN 0.898 nan 8.380 nan 0.000 0.548 294 Q N 0.259 120.142 119.800 0.138 0.000 2.353 294 Q HA 0.590 4.930 4.340 0.000 0.000 0.268 294 Q C -0.648 175.479 176.000 0.211 0.000 1.045 294 Q CA -0.579 55.329 55.803 0.175 0.000 0.811 294 Q CB 1.566 30.418 28.738 0.190 0.000 1.305 294 Q HN 0.285 nan 8.270 nan 0.000 0.447 295 S N 2.164 118.009 115.700 0.241 0.000 2.685 295 S HA 0.877 5.347 4.470 0.000 0.000 0.282 295 S C -1.099 173.675 174.600 0.291 0.000 1.159 295 S CA -0.776 57.569 58.200 0.241 0.000 0.833 295 S CB 1.172 64.483 63.200 0.186 0.000 1.151 295 S HN 0.692 nan 8.310 nan 0.000 0.485 296 F N -0.849 119.099 119.950 -0.004 0.000 2.619 296 F HA 0.868 5.395 4.527 0.000 0.000 0.308 296 F C -0.867 174.720 175.800 -0.354 0.000 1.097 296 F CA -1.162 56.703 58.000 -0.226 0.000 0.953 296 F CB 1.372 40.016 39.000 -0.594 0.000 1.287 296 F HN 0.948 nan 8.300 nan 0.000 0.446 297 R N 3.568 123.834 120.500 -0.390 0.000 2.732 297 R HA 0.886 5.226 4.340 0.000 0.000 0.278 297 R C -1.271 174.801 176.300 -0.380 0.000 0.976 297 R CA -0.929 54.695 56.100 -0.794 0.000 0.963 297 R CB 2.250 31.625 30.300 -1.542 0.000 1.150 297 R HN 0.936 nan 8.270 nan 0.000 0.478 298 I N -1.127 119.187 120.570 -0.428 0.000 2.474 298 I HA 0.550 4.720 4.170 0.000 0.000 0.294 298 I C -1.049 175.029 176.117 -0.066 0.000 1.005 298 I CA -0.788 60.382 61.300 -0.217 0.000 1.113 298 I CB 2.638 40.235 38.000 -0.672 0.000 1.289 298 I HN 0.538 nan 8.210 nan 0.000 0.436 299 T N 7.265 121.918 114.554 0.164 0.000 2.847 299 T HA 0.610 4.961 4.350 0.000 0.000 0.291 299 T C -0.222 174.555 174.700 0.128 0.000 0.998 299 T CA -0.398 61.762 62.100 0.100 0.000 0.967 299 T CB 1.175 70.060 68.868 0.029 0.000 0.954 299 T HN 0.655 nan 8.240 nan 0.000 0.441 300 I N 1.241 121.896 120.570 0.141 0.000 2.982 300 I HA 0.769 4.939 4.170 0.000 0.000 0.312 300 I C -0.845 175.316 176.117 0.073 0.000 1.041 300 I CA -1.312 60.042 61.300 0.089 0.000 1.053 300 I CB 1.224 39.326 38.000 0.170 0.000 1.248 300 I HN 0.422 nan 8.210 nan 0.000 0.471 301 L N 1.058 122.269 121.223 -0.020 0.000 2.421 301 L HA 0.583 4.924 4.340 0.000 0.000 0.267 301 L C -1.691 174.922 176.870 -0.429 0.000 1.036 301 L CA -1.678 53.098 54.840 -0.108 0.000 0.829 301 L CB 0.958 42.927 42.059 -0.151 0.000 1.437 301 L HN 0.429 nan 8.230 nan 0.000 0.488 302 P HA -0.077 nan 4.420 nan 0.000 0.224 302 P C 1.011 177.923 177.300 -0.646 0.000 1.157 302 P CA 0.933 63.276 63.100 -1.262 0.000 0.799 302 P CB 0.373 31.844 31.700 -0.381 0.000 0.809 303 Q N -0.171 119.248 119.800 -0.635 0.000 2.248 303 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 303 Q C 2.274 178.103 176.000 -0.285 0.000 0.984 303 Q CA 1.771 57.151 55.803 -0.704 0.000 0.875 303 Q CB -0.452 27.759 28.738 -0.877 0.000 0.910 303 Q HN 0.287 nan 8.270 nan 0.000 0.433 304 Q N -1.628 118.017 119.800 -0.258 0.000 2.134 304 Q HA -0.049 4.291 4.340 0.000 0.000 0.195 304 Q C 1.227 177.227 176.000 0.001 0.000 0.958 304 Q CA 0.978 56.733 55.803 -0.080 0.000 0.840 304 Q CB -0.003 28.728 28.738 -0.012 0.000 0.918 304 Q HN 0.663 nan 8.270 nan 0.000 0.467 305 Y N -0.985 119.330 120.300 0.026 0.000 2.553 305 Y HA 0.350 4.900 4.550 0.000 0.000 0.303 305 Y C -0.346 175.548 175.900 -0.010 0.000 1.194 305 Y CA -0.169 57.918 58.100 -0.022 0.000 1.305 305 Y CB -0.369 38.072 38.460 -0.031 0.000 1.045 305 Y HN -0.147 nan 8.280 nan 0.000 0.514 306 L N 2.544 123.837 121.223 0.118 0.000 2.324 306 L HA 0.457 4.798 4.340 0.000 0.000 0.274 306 L C -0.096 176.936 176.870 0.271 0.000 1.012 306 L CA -0.676 54.285 54.840 0.202 0.000 0.859 306 L CB 1.424 43.541 42.059 0.097 0.000 1.224 306 L HN 0.045 nan 8.230 nan 0.000 0.429 307 R N 4.013 124.652 120.500 0.232 0.000 2.340 307 R HA 0.371 4.711 4.340 0.000 0.000 0.300 307 R C -2.447 174.002 176.300 0.249 0.000 1.069 307 R CA -1.316 54.904 56.100 0.200 0.000 0.984 307 R CB 1.143 31.502 30.300 0.099 0.000 1.003 307 R HN 0.216 nan 8.270 nan 0.000 0.459 308 P HA 0.048 nan 4.420 nan 0.000 0.284 308 P C -1.208 176.072 177.300 -0.032 0.000 1.253 308 P CA -0.468 62.644 63.100 0.020 0.000 0.800 308 P CB 1.227 32.956 31.700 0.049 0.000 0.961 309 V N -0.173 119.678 119.914 -0.104 0.000 2.259 309 V HA 0.377 4.497 4.120 0.000 0.000 0.267 309 V C 0.749 176.797 176.094 -0.077 0.000 1.051 309 V CA -0.413 61.848 62.300 -0.065 0.000 0.830 309 V CB 0.680 32.471 31.823 -0.052 0.000 1.080 309 V HN 0.295 nan 8.190 nan 0.000 0.467 310 E N 4.035 124.204 120.200 -0.052 0.000 2.401 310 E HA -0.041 4.309 4.350 0.000 0.000 0.203 310 E C 1.290 177.866 176.600 -0.039 0.000 1.229 310 E CA 1.068 57.442 56.400 -0.043 0.000 1.000 310 E CB -0.408 29.276 29.700 -0.027 0.000 1.052 310 E HN 1.048 nan 8.360 nan 0.000 0.497 311 D N -2.154 118.219 120.400 -0.045 0.000 4.590 311 D HA -0.402 4.238 4.640 0.000 0.000 0.236 311 D C 1.170 177.452 176.300 -0.030 0.000 0.534 311 D CA 2.213 56.190 54.000 -0.038 0.000 1.368 311 D CB -1.117 39.660 40.800 -0.038 0.000 0.860 311 D HN 0.379 nan 8.370 nan 0.000 0.382 312 V N -1.400 118.498 119.914 -0.026 0.000 5.711 312 V HA 0.322 4.443 4.120 0.000 0.000 0.887 312 V C 0.393 176.474 176.094 -0.021 0.000 2.585 312 V CA 1.501 63.786 62.300 -0.024 0.000 4.342 312 V CB -0.829 30.980 31.823 -0.024 0.000 0.724 312 V HN 1.343 nan 8.190 nan 0.000 0.592 313 A N -0.136 122.672 122.820 -0.020 0.000 2.677 313 A HA 0.876 5.197 4.320 0.000 0.000 0.197 313 A C 0.515 178.089 177.584 -0.016 0.000 1.471 313 A CA 0.717 52.744 52.037 -0.017 0.000 1.527 313 A CB 1.065 20.056 19.000 -0.015 0.000 1.695 313 A HN 1.521 nan 8.150 nan 0.000 0.557 314 T N 0.151 114.696 114.554 -0.015 0.000 3.295 314 T HA 0.579 4.930 4.350 0.000 0.000 0.331 314 T C -0.926 173.766 174.700 -0.014 0.000 1.142 314 T CA 0.310 62.402 62.100 -0.014 0.000 1.078 314 T CB 0.825 69.687 68.868 -0.009 0.000 1.150 314 T HN 1.430 nan 8.240 nan 0.000 0.465 315 S N 4.096 119.786 115.700 -0.016 0.000 2.745 315 S HA 0.648 5.119 4.470 0.000 0.000 0.306 315 S C -0.026 174.569 174.600 -0.009 0.000 1.137 315 S CA -0.859 57.331 58.200 -0.016 0.000 0.900 315 S CB 1.946 65.130 63.200 -0.027 0.000 1.176 315 S HN 0.576 nan 8.310 nan 0.000 0.520 316 Q N 0.141 119.937 119.800 -0.006 0.000 2.171 316 Q HA 0.396 4.737 4.340 0.000 0.000 0.218 316 Q C -0.910 175.099 176.000 0.015 0.000 0.822 316 Q CA 0.182 55.989 55.803 0.005 0.000 0.987 316 Q CB 0.270 29.012 28.738 0.006 0.000 1.144 316 Q HN 0.616 nan 8.270 nan 0.000 0.494 317 D N 0.105 120.508 120.400 0.005 0.000 2.616 317 D HA 0.358 4.998 4.640 0.000 0.000 0.260 317 D C -0.800 175.508 176.300 0.013 0.000 1.158 317 D CA -0.347 53.665 54.000 0.020 0.000 1.085 317 D CB 0.899 41.692 40.800 -0.012 0.000 1.222 317 D HN -0.261 nan 8.370 nan 0.000 0.626 318 D N -0.079 120.348 120.400 0.045 0.000 2.505 318 D HA 0.340 4.980 4.640 0.000 0.000 0.250 318 D C -0.916 175.306 176.300 -0.130 0.000 1.164 318 D CA -0.191 53.791 54.000 -0.030 0.000 0.870 318 D CB 0.857 41.783 40.800 0.210 0.000 1.160 318 D HN 0.155 nan 8.370 nan 0.000 0.549 319 c N 2.760 121.155 118.600 -0.341 0.000 2.355 319 c HA 0.632 5.202 4.570 0.000 0.000 0.332 319 c C -0.519 173.304 174.090 -0.444 0.000 1.255 319 c CA -0.649 55.527 56.329 -0.256 0.000 1.792 319 c CB -0.471 41.955 42.510 -0.140 0.000 2.300 319 c HN 0.492 nan 8.230 nan 0.000 0.515 320 Y N 0.427 120.796 120.300 0.116 0.000 2.576 320 Y HA 0.572 5.122 4.550 0.000 0.000 0.346 320 Y C 0.160 176.163 175.900 0.172 0.000 1.018 320 Y CA -0.986 57.211 58.100 0.162 0.000 1.050 320 Y CB 1.226 39.825 38.460 0.231 0.000 1.280 320 Y HN 0.440 nan 8.280 nan 0.000 0.474 321 K N 1.280 121.836 120.400 0.261 0.000 2.270 321 K HA 0.345 4.665 4.320 0.000 0.000 0.255 321 K C -1.378 175.238 176.600 0.027 0.000 0.936 321 K CA -0.892 55.456 56.287 0.101 0.000 0.809 321 K CB 1.659 34.184 32.500 0.042 0.000 1.131 321 K HN 0.503 nan 8.250 nan 0.000 0.427 322 F N 2.023 121.663 119.950 -0.517 0.000 2.578 322 F HA 0.105 4.632 4.527 0.000 0.000 0.376 322 F C 0.410 176.090 175.800 -0.201 0.000 1.085 322 F CA -0.187 57.493 58.000 -0.533 0.000 1.260 322 F CB 0.678 39.062 39.000 -1.026 0.000 1.095 322 F HN 0.609 nan 8.300 nan 0.000 0.573 323 A N 7.828 130.394 122.820 -0.423 0.000 2.793 323 A HA 0.461 4.781 4.320 0.000 0.000 0.301 323 A C -0.315 177.012 177.584 -0.427 0.000 1.172 323 A CA -0.290 51.568 52.037 -0.298 0.000 0.973 323 A CB -0.898 18.051 19.000 -0.086 0.000 1.164 323 A HN 0.585 nan 8.150 nan 0.000 0.542 324 I N 1.510 121.575 120.570 -0.841 0.000 2.448 324 I HA 0.289 4.460 4.170 0.000 0.000 0.281 324 I C -0.347 175.755 176.117 -0.025 0.000 1.027 324 I CA -0.162 60.831 61.300 -0.512 0.000 1.111 324 I CB 1.901 39.449 38.000 -0.754 0.000 1.236 324 I HN 0.232 nan 8.210 nan 0.000 0.452 325 S N 4.984 120.714 115.700 0.049 0.000 2.726 325 S HA 0.632 5.102 4.470 0.000 0.000 0.308 325 S C -0.624 173.837 174.600 -0.231 0.000 1.115 325 S CA -0.961 57.199 58.200 -0.066 0.000 0.965 325 S CB 1.842 64.972 63.200 -0.118 0.000 1.145 325 S HN 0.642 nan 8.310 nan 0.000 0.532 326 Q N -0.271 119.140 119.800 -0.649 0.000 2.195 326 Q HA 0.795 5.135 4.340 0.000 0.000 0.250 326 Q C -0.923 174.951 176.000 -0.210 0.000 0.988 326 Q CA -0.882 54.652 55.803 -0.448 0.000 0.911 326 Q CB 1.475 29.804 28.738 -0.682 0.000 1.258 326 Q HN 0.760 nan 8.270 nan 0.000 0.475 327 S N -0.666 114.969 115.700 -0.107 0.000 2.537 327 S HA 0.299 4.769 4.470 0.000 0.000 0.271 327 S C -0.448 174.125 174.600 -0.045 0.000 1.148 327 S CA -0.285 57.871 58.200 -0.073 0.000 0.868 327 S CB 1.341 64.502 63.200 -0.064 0.000 1.115 327 S HN 0.858 nan 8.310 nan 0.000 0.461 328 S N 0.191 115.865 115.700 -0.043 0.000 2.618 328 S HA 0.245 4.715 4.470 0.000 0.000 0.242 328 S C 0.849 175.401 174.600 -0.080 0.000 0.972 328 S CA 0.262 58.442 58.200 -0.034 0.000 1.004 328 S CB -0.836 62.359 63.200 -0.008 0.000 0.778 328 S HN 1.332 nan 8.310 nan 0.000 0.459 329 T N -3.071 111.425 114.554 -0.096 0.000 3.231 329 T HA 0.602 4.953 4.350 0.000 0.000 0.292 329 T C 0.928 175.541 174.700 -0.144 0.000 1.001 329 T CA 0.174 62.203 62.100 -0.119 0.000 0.920 329 T CB 0.005 68.810 68.868 -0.106 0.000 1.140 329 T HN 1.309 nan 8.240 nan 0.000 0.525 330 G N 1.253 109.967 108.800 -0.144 0.000 2.660 330 G HA2 -0.050 3.910 3.960 0.000 0.000 0.247 330 G HA3 -0.050 3.910 3.960 0.000 0.000 0.247 330 G C -0.442 174.428 174.900 -0.049 0.000 1.328 330 G CA -0.562 44.477 45.100 -0.103 0.000 0.884 330 G HN 0.557 nan 8.290 nan 0.000 0.531 331 T N -0.075 114.471 114.554 -0.013 0.000 2.897 331 T HA 0.514 4.864 4.350 0.000 0.000 0.294 331 T C 0.262 174.943 174.700 -0.032 0.000 1.004 331 T CA 0.169 62.271 62.100 0.002 0.000 1.106 331 T CB 1.544 70.433 68.868 0.034 0.000 0.949 331 T HN 1.226 nan 8.240 nan 0.000 0.520 332 V N 4.119 124.019 119.914 -0.024 0.000 2.340 332 V HA 0.246 4.366 4.120 0.000 0.000 0.277 332 V C 0.059 176.154 176.094 0.001 0.000 1.017 332 V CA -0.623 61.657 62.300 -0.032 0.000 0.820 332 V CB 1.032 32.825 31.823 -0.050 0.000 1.028 332 V HN 0.906 nan 8.190 nan 0.000 0.436 333 M N 4.268 123.879 119.600 0.019 0.000 3.445 333 M HA 0.233 4.713 4.480 0.000 0.000 0.224 333 M C 1.315 177.656 176.300 0.068 0.000 1.551 333 M CA 0.414 55.737 55.300 0.038 0.000 1.671 333 M CB -0.301 32.328 32.600 0.049 0.000 1.159 333 M HN 0.806 nan 8.290 nan 0.000 0.547 334 G N 0.321 109.154 108.800 0.054 0.000 2.447 334 G HA2 0.259 4.219 3.960 0.000 0.000 0.269 334 G HA3 0.259 4.219 3.960 0.000 0.000 0.269 334 G C 0.976 175.939 174.900 0.105 0.000 1.455 334 G CA 0.149 45.290 45.100 0.069 0.000 1.061 334 G HN 0.656 nan 8.290 nan 0.000 0.545 335 A N -1.204 121.688 122.820 0.120 0.000 2.067 335 A HA 0.065 4.385 4.320 0.000 0.000 0.219 335 A C 2.540 180.217 177.584 0.155 0.000 1.158 335 A CA 2.361 54.498 52.037 0.168 0.000 0.661 335 A CB -0.754 18.384 19.000 0.231 0.000 0.801 335 A HN 1.332 nan 8.150 nan 0.000 0.452 336 V N -2.301 117.684 119.914 0.118 0.000 2.515 336 V HA -0.120 4.000 4.120 0.000 0.000 0.250 336 V C 1.862 178.048 176.094 0.152 0.000 1.058 336 V CA 1.721 64.093 62.300 0.119 0.000 1.064 336 V CB -0.598 31.280 31.823 0.092 0.000 0.675 336 V HN 0.406 nan 8.190 nan 0.000 0.461 337 I N -0.328 120.331 120.570 0.149 0.000 3.030 337 I HA 0.113 4.283 4.170 0.000 0.000 0.270 337 I C 2.327 178.613 176.117 0.282 0.000 1.211 337 I CA 1.288 62.695 61.300 0.179 0.000 1.479 337 I CB -0.354 37.681 38.000 0.058 0.000 1.105 337 I HN 0.382 nan 8.210 nan 0.000 0.447 338 M N -0.418 119.331 119.600 0.248 0.000 2.510 338 M HA 0.000 4.480 4.480 0.000 0.000 0.256 338 M C 1.425 177.900 176.300 0.292 0.000 1.132 338 M CA 0.630 56.104 55.300 0.290 0.000 1.105 338 M CB -0.103 32.610 32.600 0.188 0.000 1.375 338 M HN 0.066 nan 8.290 nan 0.000 0.477 339 E N 0.414 120.750 120.200 0.227 0.000 2.516 339 E HA -0.023 4.327 4.350 0.000 0.000 0.199 339 E C 1.560 178.214 176.600 0.089 0.000 1.069 339 E CA 0.344 56.833 56.400 0.148 0.000 0.876 339 E CB 0.036 29.815 29.700 0.131 0.000 0.843 339 E HN 0.549 nan 8.360 nan 0.000 0.530 340 G N -0.072 108.751 108.800 0.038 0.000 3.324 340 G HA2 0.216 4.176 3.960 0.000 0.000 0.251 340 G HA3 0.216 4.176 3.960 0.000 0.000 0.251 340 G C -0.134 174.248 174.900 -0.862 0.000 1.072 340 G CA -0.223 44.618 45.100 -0.431 0.000 0.787 340 G HN -0.033 nan 8.290 nan 0.000 0.537 341 F N -1.665 118.314 119.950 0.047 0.000 2.650 341 F HA 0.525 5.052 4.527 0.000 0.000 0.320 341 F C -1.155 174.729 175.800 0.141 0.000 1.091 341 F CA -1.950 56.103 58.000 0.089 0.000 0.962 341 F CB 1.424 40.525 39.000 0.170 0.000 1.363 341 F HN -0.105 nan 8.300 nan 0.000 0.482 342 Y N 2.118 122.527 120.300 0.182 0.000 2.417 342 Y HA 0.667 5.218 4.550 0.000 0.000 0.336 342 Y C -1.117 174.737 175.900 -0.077 0.000 0.961 342 Y CA -1.642 56.470 58.100 0.019 0.000 1.215 342 Y CB 0.774 39.218 38.460 -0.027 0.000 1.120 342 Y HN 0.313 nan 8.280 nan 0.000 0.499 343 V N 7.322 127.021 119.914 -0.358 0.000 2.333 343 V HA 0.314 4.434 4.120 0.000 0.000 0.274 343 V C -0.328 175.324 176.094 -0.737 0.000 1.028 343 V CA -0.964 60.987 62.300 -0.582 0.000 0.851 343 V CB 0.830 32.413 31.823 -0.398 0.000 1.000 343 V HN 0.535 nan 8.190 nan 0.000 0.456 344 V N 5.611 125.014 119.914 -0.852 0.000 2.364 344 V HA 0.374 4.494 4.120 0.000 0.000 0.272 344 V C -0.217 175.421 176.094 -0.760 0.000 1.036 344 V CA -0.260 61.629 62.300 -0.686 0.000 0.880 344 V CB 0.675 32.197 31.823 -0.502 0.000 0.991 344 V HN 0.697 nan 8.190 nan 0.000 0.460 345 F N 3.232 122.694 119.950 -0.815 0.000 2.451 345 F HA 0.269 4.796 4.527 0.000 0.000 0.356 345 F C 0.650 176.008 175.800 -0.737 0.000 1.178 345 F CA -0.485 56.923 58.000 -0.987 0.000 1.210 345 F CB 0.416 38.376 39.000 -1.733 0.000 1.504 345 F HN 0.514 nan 8.300 nan 0.000 0.598 346 D N 2.900 123.080 120.400 -0.367 0.000 2.441 346 D HA 0.158 4.799 4.640 0.000 0.000 0.221 346 D C 1.106 177.339 176.300 -0.113 0.000 1.156 346 D CA -0.248 53.614 54.000 -0.229 0.000 0.896 346 D CB 0.593 41.229 40.800 -0.272 0.000 1.028 346 D HN 0.430 nan 8.370 nan 0.000 0.509 347 R N 2.776 123.278 120.500 0.003 0.000 2.093 347 R HA 0.038 4.378 4.340 0.000 0.000 0.224 347 R C 2.105 178.477 176.300 0.120 0.000 1.101 347 R CA 0.991 57.196 56.100 0.175 0.000 0.979 347 R CB -0.215 30.294 30.300 0.347 0.000 0.877 347 R HN 0.451 nan 8.270 nan 0.000 0.441 348 A N 1.970 124.832 122.820 0.070 0.000 1.884 348 A HA -0.207 4.113 4.320 0.000 0.000 0.219 348 A C 1.925 179.509 177.584 -0.000 0.000 1.197 348 A CA 1.514 53.573 52.037 0.036 0.000 0.637 348 A CB -0.392 18.617 19.000 0.014 0.000 0.827 348 A HN 0.243 nan 8.150 nan 0.000 0.450 349 R N -1.211 119.260 120.500 -0.048 0.000 2.334 349 R HA 0.150 4.490 4.340 0.000 0.000 0.220 349 R C -0.034 176.227 176.300 -0.066 0.000 0.917 349 R CA 0.360 56.411 56.100 -0.082 0.000 1.073 349 R CB -0.054 30.148 30.300 -0.163 0.000 1.056 349 R HN 0.545 nan 8.270 nan 0.000 0.506 350 K N 1.805 122.197 120.400 -0.013 0.000 3.974 350 K HA -0.241 4.079 4.320 0.000 0.000 0.280 350 K C -0.961 175.641 176.600 0.004 0.000 0.949 350 K CA 0.802 57.108 56.287 0.032 0.000 0.817 350 K CB -0.606 31.904 32.500 0.017 0.000 1.535 350 K HN 0.510 nan 8.250 nan 0.000 0.444 351 R N 0.212 120.685 120.500 -0.044 0.000 2.756 351 R HA 0.672 5.012 4.340 0.000 0.000 0.273 351 R C -1.052 175.164 176.300 -0.140 0.000 1.030 351 R CA -1.189 54.874 56.100 -0.063 0.000 0.887 351 R CB 1.059 31.273 30.300 -0.143 0.000 1.274 351 R HN 0.079 nan 8.270 nan 0.000 0.461 352 I N 0.220 120.739 120.570 -0.085 0.000 2.607 352 I HA 0.506 4.676 4.170 0.000 0.000 0.290 352 I C -0.410 175.593 176.117 -0.191 0.000 1.129 352 I CA -0.944 60.156 61.300 -0.334 0.000 1.042 352 I CB 2.516 40.179 38.000 -0.562 0.000 1.242 352 I HN 0.880 nan 8.210 nan 0.000 0.421 353 G N 4.533 113.077 108.800 -0.427 0.000 2.454 353 G HA2 0.816 4.776 3.960 0.000 0.000 0.329 353 G HA3 0.816 4.776 3.960 0.000 0.000 0.329 353 G C -1.482 172.872 174.900 -0.910 0.000 1.177 353 G CA -0.319 44.374 45.100 -0.679 0.000 0.951 353 G HN 0.342 nan 8.290 nan 0.000 0.485 354 F N -0.207 119.514 119.950 -0.381 0.000 2.588 354 F HA 0.769 5.296 4.527 0.000 0.000 0.310 354 F C 0.322 176.065 175.800 -0.096 0.000 1.082 354 F CA -0.651 57.223 58.000 -0.209 0.000 0.929 354 F CB 2.868 41.769 39.000 -0.164 0.000 1.254 354 F HN 0.742 nan 8.300 nan 0.000 0.455 355 A N 0.789 123.775 122.820 0.276 0.000 2.574 355 A HA 0.680 5.000 4.320 0.000 0.000 0.297 355 A C -1.364 176.417 177.584 0.328 0.000 1.062 355 A CA -0.905 51.304 52.037 0.286 0.000 0.686 355 A CB 0.979 20.108 19.000 0.214 0.000 1.285 355 A HN 0.549 nan 8.150 nan 0.000 0.403 356 V N 1.687 121.708 119.914 0.178 0.000 2.583 356 V HA 0.088 4.208 4.120 0.000 0.000 0.302 356 V C 1.264 177.324 176.094 -0.057 0.000 1.033 356 V CA 0.735 62.964 62.300 -0.119 0.000 1.194 356 V CB 0.408 32.142 31.823 -0.148 0.000 0.879 356 V HN 0.922 nan 8.190 nan 0.000 0.482 357 S N 4.059 119.649 115.700 -0.184 0.000 2.533 357 S HA 0.367 4.837 4.470 0.000 0.000 0.282 357 S C 1.198 175.818 174.600 0.034 0.000 1.304 357 S CA -0.157 58.050 58.200 0.012 0.000 1.063 357 S CB 0.968 64.186 63.200 0.031 0.000 0.881 357 S HN 1.066 nan 8.310 nan 0.000 0.493 358 A N 3.404 126.240 122.820 0.027 0.000 2.252 358 A HA 0.098 4.418 4.320 0.000 0.000 0.207 358 A C 1.671 179.249 177.584 -0.010 0.000 1.194 358 A CA 0.674 52.711 52.037 0.001 0.000 0.809 358 A CB -1.069 17.904 19.000 -0.046 0.000 0.814 358 A HN 1.150 nan 8.150 nan 0.000 0.482 359 c N -1.880 116.722 118.600 0.002 0.000 3.724 359 c HA 0.289 4.859 4.570 0.000 0.000 0.327 359 c C 0.918 174.966 174.090 -0.071 0.000 1.490 359 c CA 0.061 56.371 56.329 -0.032 0.000 1.825 359 c CB -1.380 41.123 42.510 -0.012 0.000 2.613 359 c HN 0.705 nan 8.230 nan 0.000 0.692 360 H N 1.901 120.860 119.070 -0.185 0.000 3.064 360 H HA 0.343 4.899 4.556 0.000 0.000 0.329 360 H C -0.636 174.517 175.328 -0.292 0.000 1.020 360 H CA 0.766 56.671 56.048 -0.238 0.000 1.402 360 H CB 0.521 30.083 29.762 -0.333 0.000 1.379 360 H HN 0.238 nan 8.280 nan 0.000 0.594 361 V N 6.780 126.449 119.914 -0.408 0.000 2.583 361 V HA 0.216 4.336 4.120 0.000 0.000 0.287 361 V C 0.314 176.176 176.094 -0.387 0.000 1.051 361 V CA 0.061 62.152 62.300 -0.349 0.000 1.010 361 V CB 0.545 32.257 31.823 -0.186 0.000 0.988 361 V HN 1.095 nan 8.190 nan 0.000 0.478 362 H N 1.732 120.478 119.070 -0.539 0.000 2.950 362 H HA 0.497 5.053 4.556 0.000 0.000 0.307 362 H C -1.088 174.004 175.328 -0.394 0.000 1.403 362 H CA -1.675 54.088 56.048 -0.475 0.000 1.145 362 H CB 0.691 30.230 29.762 -0.371 0.000 1.844 362 H HN 0.654 nan 8.280 nan 0.000 0.515 363 D N -0.951 119.178 120.400 -0.452 0.000 2.506 363 D HA 0.131 4.772 4.640 0.000 0.000 0.272 363 D C 0.980 176.988 176.300 -0.487 0.000 1.214 363 D CA -0.714 53.028 54.000 -0.430 0.000 1.067 363 D CB 1.246 41.876 40.800 -0.284 0.000 1.117 363 D HN 0.628 nan 8.370 nan 0.000 0.578 364 E N -0.895 119.040 120.200 -0.442 0.000 2.347 364 E HA -0.078 4.273 4.350 0.000 0.000 0.196 364 E C 0.861 177.277 176.600 -0.307 0.000 1.008 364 E CA 0.619 56.742 56.400 -0.462 0.000 0.852 364 E CB -0.046 29.296 29.700 -0.596 0.000 0.783 364 E HN 0.634 nan 8.360 nan 0.000 0.505 365 F N -0.474 119.418 119.950 -0.096 0.000 2.717 365 F HA 0.296 4.823 4.527 0.000 0.000 0.297 365 F C 1.299 177.081 175.800 -0.031 0.000 1.113 365 F CA -0.350 57.622 58.000 -0.047 0.000 1.319 365 F CB 0.780 39.768 39.000 -0.020 0.000 1.097 365 F HN -0.316 nan 8.300 nan 0.000 0.595 366 R N -0.287 120.280 120.500 0.111 0.000 2.795 366 R HA 0.528 4.868 4.340 0.000 0.000 0.275 366 R C -1.074 175.298 176.300 0.120 0.000 0.981 366 R CA -0.434 55.725 56.100 0.097 0.000 0.917 366 R CB 2.462 32.813 30.300 0.085 0.000 1.202 366 R HN -0.197 nan 8.270 nan 0.000 0.469 367 T N 0.156 114.807 114.554 0.162 0.000 2.956 367 T HA 0.535 4.885 4.350 0.000 0.000 0.312 367 T C -0.805 173.935 174.700 0.068 0.000 1.151 367 T CA -0.351 61.917 62.100 0.281 0.000 1.024 367 T CB 1.436 70.500 68.868 0.326 0.000 1.140 367 T HN 0.712 nan 8.240 nan 0.000 0.473 368 A N 2.420 125.193 122.820 -0.078 0.000 2.475 368 A HA 0.723 5.044 4.320 0.000 0.000 0.239 368 A C 0.581 177.973 177.584 -0.320 0.000 1.087 368 A CA 0.359 52.184 52.037 -0.353 0.000 0.779 368 A CB -0.413 18.097 19.000 -0.817 0.000 1.036 368 A HN 1.700 nan 8.150 nan 0.000 0.506 369 A N -0.747 121.947 122.820 -0.210 0.000 2.612 369 A HA 0.620 4.940 4.320 0.000 0.000 0.293 369 A C -1.346 176.306 177.584 0.114 0.000 1.075 369 A CA -0.314 51.688 52.037 -0.060 0.000 0.680 369 A CB 1.249 20.243 19.000 -0.009 0.000 1.279 369 A HN 1.533 nan 8.150 nan 0.000 0.411 370 V N 1.849 121.839 119.914 0.127 0.000 2.445 370 V HA 0.457 4.577 4.120 0.000 0.000 0.283 370 V C -0.548 175.588 176.094 0.070 0.000 1.014 370 V CA -0.220 62.178 62.300 0.164 0.000 0.852 370 V CB 0.986 32.983 31.823 0.290 0.000 1.021 370 V HN 0.931 nan 8.190 nan 0.000 0.435 371 E N 2.256 122.427 120.200 -0.049 0.000 2.336 371 E HA 0.917 5.268 4.350 0.000 0.000 0.267 371 E C 0.075 176.426 176.600 -0.415 0.000 0.906 371 E CA -0.731 55.597 56.400 -0.120 0.000 0.781 371 E CB 2.933 32.642 29.700 0.014 0.000 1.261 371 E HN 0.832 nan 8.360 nan 0.000 0.436 372 G N 1.041 109.435 108.800 -0.676 0.000 2.313 372 G HA2 0.298 4.259 3.960 0.000 0.000 0.296 372 G HA3 0.298 4.259 3.960 0.000 0.000 0.296 372 G C -3.023 171.473 174.900 -0.674 0.000 1.356 372 G CA -0.792 43.659 45.100 -1.081 0.000 0.833 372 G HN 0.386 nan 8.290 nan 0.000 0.552 373 P HA 0.774 nan 4.420 nan 0.000 0.283 373 P C -1.500 175.506 177.300 -0.490 0.000 1.271 373 P CA -0.547 62.319 63.100 -0.390 0.000 0.841 373 P CB 1.528 33.281 31.700 0.089 0.000 1.122 374 F N -0.879 119.071 119.950 -0.000 0.000 2.546 374 F HA 0.307 4.834 4.527 0.000 0.000 0.320 374 F C 0.369 176.208 175.800 0.065 0.000 1.076 374 F CA -1.206 56.825 58.000 0.051 0.000 0.928 374 F CB 1.909 40.976 39.000 0.111 0.000 1.189 374 F HN -0.053 nan 8.300 nan 0.000 0.465 375 V N 2.249 122.308 119.914 0.240 0.000 2.470 375 V HA 0.315 4.435 4.120 0.000 0.000 0.276 375 V C -0.315 175.861 176.094 0.137 0.000 1.040 375 V CA 0.557 62.948 62.300 0.152 0.000 1.008 375 V CB 0.864 32.751 31.823 0.107 0.000 0.990 375 V HN 0.819 nan 8.190 nan 0.000 0.477 376 T N 7.384 122.006 114.554 0.113 0.000 3.031 376 T HA 0.493 4.844 4.350 0.000 0.000 0.305 376 T C -0.515 174.222 174.700 0.061 0.000 0.985 376 T CA -0.372 61.772 62.100 0.073 0.000 1.008 376 T CB 0.993 69.908 68.868 0.079 0.000 1.005 376 T HN 0.332 nan 8.240 nan 0.000 0.444 377 L N 2.459 123.706 121.223 0.041 0.000 2.379 377 L HA 0.429 4.770 4.340 0.000 0.000 0.269 377 L C 0.021 176.911 176.870 0.034 0.000 1.084 377 L CA -0.724 54.139 54.840 0.038 0.000 0.802 377 L CB 0.480 42.557 42.059 0.029 0.000 1.175 377 L HN 0.649 nan 8.230 nan 0.000 0.448 378 D N 2.240 122.662 120.400 0.037 0.000 2.735 378 D HA -0.224 4.416 4.640 0.000 0.000 0.235 378 D C 0.799 177.124 176.300 0.042 0.000 1.175 378 D CA 0.851 54.873 54.000 0.036 0.000 0.683 378 D CB -0.472 40.345 40.800 0.028 0.000 1.008 378 D HN 0.542 nan 8.370 nan 0.000 0.416 379 M N -0.681 118.949 119.600 0.051 0.000 2.492 379 M HA -0.066 4.414 4.480 0.000 0.000 0.262 379 M C 1.739 178.076 176.300 0.063 0.000 1.090 379 M CA 0.701 56.035 55.300 0.058 0.000 1.110 379 M CB 0.081 32.721 32.600 0.066 0.000 1.407 379 M HN -0.105 nan 8.290 nan 0.000 0.470 380 E N 1.021 121.255 120.200 0.057 0.000 2.472 380 E HA -0.123 4.227 4.350 0.000 0.000 0.200 380 E C 0.529 177.164 176.600 0.058 0.000 1.046 380 E CA 0.831 57.265 56.400 0.056 0.000 0.871 380 E CB -0.032 29.695 29.700 0.046 0.000 0.806 380 E HN 0.366 nan 8.360 nan 0.000 0.533 381 D N -1.748 118.686 120.400 0.056 0.000 2.368 381 D HA 0.047 4.687 4.640 0.000 0.000 0.218 381 D C 0.310 176.653 176.300 0.073 0.000 1.112 381 D CA 0.055 54.090 54.000 0.058 0.000 0.834 381 D CB 0.032 40.858 40.800 0.043 0.000 0.953 381 D HN 0.192 nan 8.370 nan 0.000 0.505 382 c N 0.905 119.556 118.600 0.085 0.000 2.791 382 c HA 0.361 4.932 4.570 0.000 0.000 0.270 382 c C 1.467 175.637 174.090 0.134 0.000 1.257 382 c CA -0.588 55.804 56.329 0.104 0.000 1.699 382 c CB -0.713 41.864 42.510 0.112 0.000 1.904 382 c HN 0.208 nan 8.230 nan 0.000 0.603 383 G N -0.568 108.313 108.800 0.134 0.000 2.356 383 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 383 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 383 G C -1.138 173.897 174.900 0.225 0.000 1.145 383 G CA 0.030 45.228 45.100 0.164 0.000 0.850 383 G HN 0.289 nan 8.290 nan 0.000 0.487 384 Y N 2.765 123.127 120.300 0.103 0.000 2.304 384 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 384 Y C 0.190 176.142 175.900 0.088 0.000 1.123 384 Y CA -1.264 56.906 58.100 0.116 0.000 1.218 384 Y CB 0.796 39.354 38.460 0.164 0.000 1.207 384 Y HN 0.471 nan 8.280 nan 0.000 0.495 385 N N 4.349 122.850 118.700 -0.333 0.000 2.776 385 N HA 0.509 5.249 4.740 0.000 0.000 0.319 385 N C -0.601 174.536 175.510 -0.621 0.000 1.316 385 N CA -0.161 52.669 53.050 -0.366 0.000 0.890 385 N CB 0.565 38.958 38.487 -0.157 0.000 1.165 385 N HN 0.589 nan 8.380 nan 0.000 0.596 386 I N 0.000 120.375 120.570 -0.325 0.000 2.984 386 I HA 0.000 4.170 4.170 0.000 0.000 0.288 386 I CA 0.000 61.154 61.300 -0.243 0.000 1.566 386 I CB 0.000 37.878 38.000 -0.204 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494