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 1w1z_1_A DATA FIRST_RESID 10 DATA SEQUENCE VHRPRRLRRT AALRNLVQEN TLTVNDLVFP LFVMPGTNAV EEVSSMPGSF DATA SEQUENCE RFTIDRAVEE CKELYDLGIQ GIDLFGIPEQ KTEDGSEAYN DNGILQQAIR DATA SEQUENCE AIKKAVPELC IMTDVALDPF TPFGHDGLVK DGIILNDETV EVLQKMAVSH DATA SEQUENCE AEAGADFVSP SDMMDGRIGA IREALDETDH SDVGILSYAA KYASSFYGPF DATA SEQUENCE RDALHSAPQF GDKSTYQMNP ANTEEAMKEV ELDIVEGADI VMVKPGLAYL DATA SEQUENCE DIVWRTKERF DVPVAIYHVS GEYAMVKAAA AKGWIDEDRV MMESLLCMKR DATA SEQUENCE AGADIIFTYY AKEAAKKLR 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 175.895 176.094 -0.332 0.000 1.182 10 V CA 0.000 62.129 62.300 -0.285 0.000 1.235 10 V CB 0.000 31.532 31.823 -0.485 0.000 1.184 11 H N 2.509 121.579 119.070 -0.001 0.000 2.467 11 H HA 0.700 5.256 4.556 -0.000 0.000 0.326 11 H C -0.318 175.010 175.328 -0.002 0.000 1.094 11 H CA -0.182 55.866 56.048 -0.001 0.000 1.253 11 H CB 1.202 30.963 29.762 -0.001 0.000 1.439 11 H HN 0.262 nan 8.280 nan 0.000 0.479 12 R N 3.472 124.036 120.500 0.107 0.000 2.734 12 R HA 0.179 4.519 4.340 -0.000 0.000 0.268 12 R C -2.214 174.115 176.300 0.049 0.000 1.785 12 R CA -1.497 54.639 56.100 0.060 0.000 1.461 12 R CB 1.345 31.664 30.300 0.030 0.000 1.308 12 R HN 0.393 nan 8.270 nan 0.000 0.586 13 P HA -0.182 nan 4.420 nan 0.000 0.218 13 P C 0.987 178.299 177.300 0.020 0.000 1.146 13 P CA 1.129 64.246 63.100 0.028 0.000 0.820 13 P CB 0.227 31.936 31.700 0.014 0.000 0.778 14 R N -0.666 119.845 120.500 0.018 0.000 2.241 14 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 14 R C 2.282 178.590 176.300 0.013 0.000 1.101 14 R CA 0.761 56.869 56.100 0.012 0.000 0.995 14 R CB -0.247 30.059 30.300 0.010 0.000 0.870 14 R HN 0.204 nan 8.270 nan 0.000 0.463 15 R N 0.080 120.590 120.500 0.016 0.000 2.159 15 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 15 R C 1.569 177.877 176.300 0.013 0.000 1.131 15 R CA 0.961 57.070 56.100 0.015 0.000 0.982 15 R CB -0.100 30.211 30.300 0.018 0.000 0.868 15 R HN 0.253 nan 8.270 nan 0.000 0.453 16 L N 0.383 121.614 121.223 0.014 0.000 2.611 16 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 16 L C 1.175 178.051 176.870 0.010 0.000 1.137 16 L CA 0.347 55.194 54.840 0.013 0.000 0.901 16 L CB 0.132 42.199 42.059 0.014 0.000 1.098 16 L HN 0.144 nan 8.230 nan 0.000 0.456 17 R N -1.190 119.315 120.500 0.009 0.000 2.531 17 R HA 0.119 4.459 4.340 -0.000 0.000 0.316 17 R C 1.687 177.992 176.300 0.007 0.000 0.955 17 R CA -0.254 55.850 56.100 0.007 0.000 1.120 17 R CB 0.270 30.573 30.300 0.006 0.000 1.361 17 R HN 0.101 nan 8.270 nan 0.000 0.534 18 R N 1.275 121.780 120.500 0.007 0.000 2.200 18 R HA -0.027 4.312 4.340 -0.000 0.000 0.234 18 R C 0.075 176.379 176.300 0.006 0.000 1.127 18 R CA 1.265 57.369 56.100 0.007 0.000 0.989 18 R CB 0.236 30.540 30.300 0.006 0.000 0.869 18 R HN -0.042 nan 8.270 nan 0.000 0.459 19 T N -2.899 111.658 114.554 0.007 0.000 2.868 19 T HA 0.500 4.850 4.350 -0.000 0.000 0.306 19 T C 0.102 174.806 174.700 0.007 0.000 1.224 19 T CA -0.203 61.901 62.100 0.006 0.000 1.012 19 T CB 1.758 70.630 68.868 0.006 0.000 1.221 19 T HN 0.111 nan 8.240 nan 0.000 0.499 20 A N 1.597 124.422 122.820 0.007 0.000 1.969 20 A HA 0.295 4.614 4.320 -0.000 0.000 0.218 20 A C 2.402 179.991 177.584 0.008 0.000 1.169 20 A CA 2.015 54.056 52.037 0.008 0.000 0.635 20 A CB -1.035 17.970 19.000 0.008 0.000 0.810 20 A HN 1.010 nan 8.150 nan 0.000 0.445 21 A N 0.104 122.928 122.820 0.007 0.000 1.851 21 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 21 A C 2.176 179.764 177.584 0.007 0.000 1.195 21 A CA 1.590 53.631 52.037 0.007 0.000 0.622 21 A CB -0.759 18.245 19.000 0.006 0.000 0.831 21 A HN 0.456 nan 8.150 nan 0.000 0.444 22 L N -1.012 120.215 121.223 0.008 0.000 1.989 22 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 22 L C 2.935 179.811 176.870 0.009 0.000 1.071 22 L CA 1.716 56.561 54.840 0.008 0.000 0.749 22 L CB -0.494 41.570 42.059 0.009 0.000 0.890 22 L HN 0.379 nan 8.230 nan 0.000 0.431 23 R N -0.253 120.253 120.500 0.009 0.000 2.119 23 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 23 R C 2.030 178.336 176.300 0.010 0.000 1.146 23 R CA 1.687 57.792 56.100 0.009 0.000 0.962 23 R CB -0.611 29.695 30.300 0.008 0.000 0.863 23 R HN 0.442 nan 8.270 nan 0.000 0.442 24 N N 0.627 119.333 118.700 0.009 0.000 2.309 24 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 24 N C 1.798 177.313 175.510 0.010 0.000 1.018 24 N CA 0.946 54.002 53.050 0.009 0.000 0.876 24 N CB -0.032 38.460 38.487 0.008 0.000 0.972 24 N HN 0.233 nan 8.380 nan 0.000 0.434 25 L N 0.046 121.275 121.223 0.009 0.000 2.162 25 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 25 L C 1.830 178.707 176.870 0.011 0.000 1.086 25 L CA 0.614 55.460 54.840 0.010 0.000 0.778 25 L CB -0.100 41.965 42.059 0.009 0.000 0.928 25 L HN 0.014 nan 8.230 nan 0.000 0.446 26 V N -3.706 116.215 119.914 0.012 0.000 3.647 26 V HA 0.041 4.161 4.120 -0.000 0.000 0.279 26 V C 1.062 177.165 176.094 0.015 0.000 1.314 26 V CA -0.248 62.060 62.300 0.013 0.000 1.125 26 V CB -0.758 31.073 31.823 0.013 0.000 0.907 26 V HN 0.318 nan 8.190 nan 0.000 0.434 27 Q N 1.400 121.209 119.800 0.014 0.000 2.247 27 Q HA -0.046 4.294 4.340 -0.000 0.000 0.288 27 Q C 1.020 177.032 176.000 0.020 0.000 1.079 27 Q CA 0.498 56.311 55.803 0.016 0.000 0.932 27 Q CB 0.656 29.402 28.738 0.015 0.000 1.133 27 Q HN 0.652 nan 8.270 nan 0.000 0.377 28 E N 2.767 122.982 120.200 0.024 0.000 2.152 28 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 28 E C -0.154 176.468 176.600 0.037 0.000 0.983 28 E CA 0.616 57.035 56.400 0.033 0.000 0.818 28 E CB 0.344 30.069 29.700 0.041 0.000 0.758 28 E HN 0.539 nan 8.360 nan 0.000 0.467 29 N N 0.039 118.759 118.700 0.034 0.000 2.242 29 N HA 0.221 4.961 4.740 -0.000 0.000 0.292 29 N C -1.058 174.468 175.510 0.026 0.000 1.125 29 N CA -0.175 52.896 53.050 0.035 0.000 0.783 29 N CB 2.334 40.849 38.487 0.047 0.000 1.558 29 N HN -0.040 nan 8.380 nan 0.000 0.472 30 T N -1.561 113.007 114.554 0.023 0.000 2.909 30 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 30 T C -0.772 173.938 174.700 0.017 0.000 1.073 30 T CA -0.773 61.338 62.100 0.018 0.000 0.999 30 T CB 1.692 70.568 68.868 0.014 0.000 1.098 30 T HN 0.277 nan 8.240 nan 0.000 0.477 31 L N 2.849 124.082 121.223 0.016 0.000 2.307 31 L HA 0.797 5.137 4.340 -0.000 0.000 0.282 31 L C 0.153 177.028 176.870 0.009 0.000 1.051 31 L CA 0.285 55.133 54.840 0.014 0.000 0.804 31 L CB 1.482 43.553 42.059 0.020 0.000 1.197 31 L HN 1.172 nan 8.230 nan 0.000 0.431 32 T N 0.657 115.212 114.554 0.003 0.000 2.906 32 T HA 0.391 4.740 4.350 -0.000 0.000 0.295 32 T C 1.120 175.813 174.700 -0.013 0.000 1.075 32 T CA -0.236 61.860 62.100 -0.007 0.000 1.005 32 T CB 1.137 69.998 68.868 -0.011 0.000 1.136 32 T HN 0.462 nan 8.240 nan 0.000 0.498 33 V N 0.501 120.400 119.914 -0.025 0.000 2.453 33 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 33 V C 2.097 178.168 176.094 -0.038 0.000 1.068 33 V CA 1.662 63.940 62.300 -0.037 0.000 1.070 33 V CB -1.231 30.556 31.823 -0.061 0.000 0.664 33 V HN 0.856 nan 8.190 nan 0.000 0.461 34 N N 0.624 119.302 118.700 -0.036 0.000 2.571 34 N HA -0.077 4.662 4.740 -0.000 0.000 0.189 34 N C 0.908 176.403 175.510 -0.025 0.000 1.154 34 N CA 1.070 54.099 53.050 -0.036 0.000 0.907 34 N CB -0.222 38.245 38.487 -0.033 0.000 0.977 34 N HN 0.612 nan 8.380 nan 0.000 0.449 35 D N 0.286 120.676 120.400 -0.017 0.000 2.340 35 D HA 0.153 4.793 4.640 -0.000 0.000 0.217 35 D C 0.230 176.528 176.300 -0.002 0.000 1.081 35 D CA 0.149 54.145 54.000 -0.007 0.000 0.842 35 D CB 0.953 41.752 40.800 -0.001 0.000 0.934 35 D HN 0.201 nan 8.370 nan 0.000 0.511 36 L N 0.660 121.876 121.223 -0.012 0.000 2.365 36 L HA 0.513 4.853 4.340 -0.000 0.000 0.273 36 L C -0.506 176.337 176.870 -0.045 0.000 1.000 36 L CA -0.863 53.970 54.840 -0.011 0.000 0.819 36 L CB 2.849 44.908 42.059 0.001 0.000 1.284 36 L HN -0.368 nan 8.230 nan 0.000 0.418 37 V N 2.634 122.492 119.914 -0.095 0.000 2.638 37 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 37 V C -1.107 174.818 176.094 -0.283 0.000 1.052 37 V CA -0.514 61.632 62.300 -0.256 0.000 0.885 37 V CB 2.358 33.836 31.823 -0.574 0.000 0.999 37 V HN 0.475 nan 8.190 nan 0.000 0.424 38 F N 7.553 127.292 119.950 -0.351 0.000 2.361 38 F HA 0.621 5.148 4.527 -0.000 0.000 0.364 38 F C -2.301 173.340 175.800 -0.264 0.000 1.117 38 F CA -2.465 55.372 58.000 -0.272 0.000 1.071 38 F CB 1.864 40.759 39.000 -0.174 0.000 1.188 38 F HN 0.327 nan 8.300 nan 0.000 0.464 39 P HA 0.113 nan 4.420 nan 0.000 0.268 39 P C -1.105 175.919 177.300 -0.462 0.000 1.205 39 P CA -0.053 62.835 63.100 -0.353 0.000 0.771 39 P CB 0.828 32.371 31.700 -0.263 0.000 0.858 40 L N 3.964 125.148 121.223 -0.064 0.000 2.406 40 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 40 L C -1.151 175.883 176.870 0.274 0.000 0.980 40 L CA -0.672 54.174 54.840 0.010 0.000 0.831 40 L CB 1.139 43.263 42.059 0.108 0.000 1.253 40 L HN 0.240 nan 8.230 nan 0.000 0.406 41 F N 4.210 124.357 119.950 0.328 0.000 2.371 41 F HA 0.394 4.921 4.527 -0.000 0.000 0.363 41 F C 0.474 176.418 175.800 0.239 0.000 1.122 41 F CA -0.881 57.262 58.000 0.238 0.000 1.129 41 F CB 1.072 40.111 39.000 0.065 0.000 1.173 41 F HN -0.032 nan 8.300 nan 0.000 0.489 42 V N 5.552 125.691 119.914 0.374 0.000 2.612 42 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 42 V C 0.179 176.372 176.094 0.164 0.000 1.046 42 V CA -0.760 61.694 62.300 0.256 0.000 0.946 42 V CB 1.802 33.744 31.823 0.198 0.000 1.003 42 V HN 0.768 nan 8.190 nan 0.000 0.459 43 M N 3.583 123.259 119.600 0.126 0.000 2.631 43 M HA 0.738 5.218 4.480 -0.000 0.000 0.288 43 M C -3.059 173.275 176.300 0.058 0.000 1.260 43 M CA -2.052 53.289 55.300 0.068 0.000 0.842 43 M CB 2.513 35.144 32.600 0.051 0.000 1.743 43 M HN 0.280 nan 8.290 nan 0.000 0.461 44 P HA 0.510 nan 4.420 nan 0.000 0.271 44 P C 0.050 177.369 177.300 0.031 0.000 1.218 44 P CA 0.594 63.711 63.100 0.028 0.000 0.780 44 P CB 0.972 32.679 31.700 0.011 0.000 0.901 45 G N 0.810 109.629 108.800 0.031 0.000 2.343 45 G HA2 0.302 4.262 3.960 -0.000 0.000 0.465 45 G HA3 0.302 4.262 3.960 -0.000 0.000 0.465 45 G C -1.058 173.862 174.900 0.034 0.000 1.282 45 G CA -0.201 44.916 45.100 0.029 0.000 0.996 45 G HN 0.810 nan 8.290 nan 0.000 0.521 46 T N -2.420 112.152 114.554 0.030 0.000 2.900 46 T HA 0.639 4.989 4.350 -0.000 0.000 0.295 46 T C 0.228 174.947 174.700 0.031 0.000 1.044 46 T CA 0.612 62.731 62.100 0.031 0.000 0.995 46 T CB 1.873 70.754 68.868 0.023 0.000 1.072 46 T HN 2.417 nan 8.240 nan 0.000 0.473 47 N N 0.589 119.310 118.700 0.035 0.000 2.614 47 N HA -0.029 4.711 4.740 -0.000 0.000 0.276 47 N C -0.633 174.893 175.510 0.028 0.000 1.119 47 N CA 0.962 54.031 53.050 0.031 0.000 0.742 47 N CB -1.244 37.255 38.487 0.020 0.000 0.900 47 N HN 1.293 nan 8.380 nan 0.000 0.549 48 A N 0.516 123.358 122.820 0.037 0.000 2.565 48 A HA 0.633 4.953 4.320 -0.000 0.000 0.298 48 A C -1.063 176.524 177.584 0.006 0.000 1.062 48 A CA -0.413 51.636 52.037 0.020 0.000 0.723 48 A CB 1.555 20.568 19.000 0.022 0.000 1.282 48 A HN 0.351 nan 8.150 nan 0.000 0.400 49 V N 0.999 120.886 119.914 -0.045 0.000 2.876 49 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 49 V C -0.414 175.666 176.094 -0.023 0.000 1.085 49 V CA -0.540 61.670 62.300 -0.150 0.000 0.945 49 V CB 2.100 33.693 31.823 -0.382 0.000 1.017 49 V HN 0.945 nan 8.190 nan 0.000 0.428 50 E N 1.674 121.895 120.200 0.035 0.000 2.218 50 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 50 E C -0.765 175.908 176.600 0.122 0.000 0.879 50 E CA -0.563 55.893 56.400 0.094 0.000 0.762 50 E CB 1.503 31.214 29.700 0.018 0.000 1.166 50 E HN 0.602 nan 8.360 nan 0.000 0.415 51 E N 2.007 122.239 120.200 0.054 0.000 2.465 51 E HA 0.016 4.365 4.350 -0.000 0.000 0.260 51 E C -0.643 175.781 176.600 -0.292 0.000 0.980 51 E CA 0.176 56.329 56.400 -0.412 0.000 0.927 51 E CB 0.968 30.537 29.700 -0.219 0.000 0.934 51 E HN 0.215 nan 8.360 nan 0.000 0.459 52 V N 4.215 123.905 119.914 -0.373 0.000 2.461 52 V HA -0.052 4.068 4.120 -0.000 0.000 0.275 52 V C 1.702 177.699 176.094 -0.161 0.000 1.047 52 V CA 0.253 62.424 62.300 -0.215 0.000 0.955 52 V CB 1.222 32.934 31.823 -0.185 0.000 0.988 52 V HN 0.801 nan 8.190 nan 0.000 0.471 53 S N 3.932 119.567 115.700 -0.108 0.000 2.353 53 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 53 S C 1.622 176.185 174.600 -0.062 0.000 1.035 53 S CA 1.528 59.684 58.200 -0.074 0.000 1.025 53 S CB -0.459 62.713 63.200 -0.047 0.000 0.902 53 S HN 0.820 nan 8.310 nan 0.000 0.440 54 S N 1.454 117.122 115.700 -0.054 0.000 2.593 54 S HA 0.362 4.832 4.470 -0.000 0.000 0.217 54 S C 0.606 175.205 174.600 -0.002 0.000 0.966 54 S CA -0.093 58.090 58.200 -0.027 0.000 0.914 54 S CB -0.497 62.694 63.200 -0.015 0.000 0.776 54 S HN 0.574 nan 8.310 nan 0.000 0.523 55 M N 1.456 121.046 119.600 -0.017 0.000 2.389 55 M HA 0.346 4.826 4.480 -0.000 0.000 0.206 55 M C -3.202 173.131 176.300 0.056 0.000 0.976 55 M CA -1.779 53.567 55.300 0.076 0.000 0.648 55 M CB 1.136 33.727 32.600 -0.015 0.000 1.474 55 M HN -0.250 nan 8.290 nan 0.000 0.398 56 P HA 0.025 nan 4.420 nan 0.000 0.258 56 P C 1.094 178.450 177.300 0.094 0.000 1.172 56 P CA 1.617 64.707 63.100 -0.016 0.000 0.762 56 P CB 0.517 32.199 31.700 -0.030 0.000 0.764 57 G N 2.000 110.782 108.800 -0.030 0.000 2.254 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.225 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.225 57 G C 0.380 175.317 174.900 0.061 0.000 1.003 57 G CA -0.066 45.117 45.100 0.139 0.000 0.622 57 G HN 0.560 nan 8.290 nan 0.000 0.507 58 S N 0.123 115.740 115.700 -0.138 0.000 2.632 58 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 58 S C -0.570 173.739 174.600 -0.484 0.000 1.260 58 S CA 0.066 58.174 58.200 -0.153 0.000 1.010 58 S CB 1.109 64.201 63.200 -0.181 0.000 0.965 58 S HN 0.396 nan 8.310 nan 0.000 0.534 59 F N 0.077 120.010 119.950 -0.028 0.000 2.631 59 F HA 0.439 4.966 4.527 -0.000 0.000 0.308 59 F C 0.152 175.852 175.800 -0.166 0.000 1.097 59 F CA -0.981 56.887 58.000 -0.220 0.000 0.952 59 F CB 1.693 40.330 39.000 -0.604 0.000 1.307 59 F HN 0.264 nan 8.300 nan 0.000 0.450 60 R N 1.680 122.182 120.500 0.004 0.000 2.254 60 R HA 0.531 4.871 4.340 -0.000 0.000 0.318 60 R C -1.610 174.623 176.300 -0.112 0.000 1.031 60 R CA -0.382 55.750 56.100 0.054 0.000 0.905 60 R CB 0.732 31.041 30.300 0.015 0.000 1.050 60 R HN 0.376 nan 8.270 nan 0.000 0.456 61 F N 0.744 120.792 119.950 0.164 0.000 2.450 61 F HA 0.247 4.774 4.527 -0.000 0.000 0.332 61 F C 1.073 176.924 175.800 0.084 0.000 1.093 61 F CA -0.703 57.362 58.000 0.108 0.000 1.003 61 F CB 1.733 40.790 39.000 0.095 0.000 1.151 61 F HN 0.447 nan 8.300 nan 0.000 0.474 62 T N -0.077 114.613 114.554 0.226 0.000 2.860 62 T HA 0.262 4.612 4.350 -0.000 0.000 0.299 62 T C 1.513 176.306 174.700 0.155 0.000 1.045 62 T CA -0.568 61.624 62.100 0.153 0.000 1.071 62 T CB 0.691 69.619 68.868 0.099 0.000 0.985 62 T HN 0.528 nan 8.240 nan 0.000 0.537 63 I N 1.329 121.961 120.570 0.103 0.000 2.118 63 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 63 I C 2.488 178.637 176.117 0.053 0.000 1.070 63 I CA 1.945 63.289 61.300 0.074 0.000 1.327 63 I CB -0.605 37.426 38.000 0.052 0.000 1.034 63 I HN 0.795 nan 8.210 nan 0.000 0.405 64 D N 0.857 121.287 120.400 0.051 0.000 2.218 64 D HA -0.202 4.437 4.640 -0.000 0.000 0.204 64 D C 2.026 178.349 176.300 0.039 0.000 0.976 64 D CA 1.047 55.067 54.000 0.033 0.000 0.853 64 D CB -0.471 40.348 40.800 0.031 0.000 0.939 64 D HN 0.342 nan 8.370 nan 0.000 0.481 65 R N 0.604 121.156 120.500 0.087 0.000 2.173 65 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 65 R C 2.370 178.697 176.300 0.046 0.000 1.035 65 R CA 0.824 57.003 56.100 0.132 0.000 1.004 65 R CB -0.676 29.785 30.300 0.269 0.000 0.917 65 R HN 0.258 nan 8.270 nan 0.000 0.462 66 A N 0.938 123.774 122.820 0.027 0.000 1.883 66 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 66 A C 2.360 179.844 177.584 -0.165 0.000 1.186 66 A CA 1.682 53.631 52.037 -0.148 0.000 0.624 66 A CB -0.658 18.335 19.000 -0.013 0.000 0.822 66 A HN 0.065 nan 8.150 nan 0.000 0.444 67 V N 0.368 120.234 119.914 -0.081 0.000 2.332 67 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 67 V C 2.580 178.616 176.094 -0.097 0.000 1.055 67 V CA 2.295 64.547 62.300 -0.080 0.000 1.038 67 V CB -0.775 31.020 31.823 -0.046 0.000 0.651 67 V HN 0.749 nan 8.190 nan 0.000 0.450 68 E N 0.168 120.317 120.200 -0.085 0.000 2.085 68 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 68 E C 2.204 178.723 176.600 -0.135 0.000 0.994 68 E CA 1.878 58.229 56.400 -0.081 0.000 0.801 68 E CB 0.060 29.735 29.700 -0.041 0.000 0.743 68 E HN 0.694 nan 8.360 nan 0.000 0.453 69 E N 0.132 120.192 120.200 -0.233 0.000 2.028 69 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 69 E C 2.170 178.604 176.600 -0.277 0.000 0.988 69 E CA 1.733 57.933 56.400 -0.333 0.000 0.799 69 E CB -0.427 28.860 29.700 -0.689 0.000 0.755 69 E HN 0.323 nan 8.360 nan 0.000 0.447 70 C N 0.671 119.826 119.300 -0.241 0.000 2.403 70 C HA -0.135 4.324 4.460 -0.000 0.000 0.277 70 C C 2.487 177.412 174.990 -0.109 0.000 1.248 70 C CA 1.134 60.050 59.018 -0.169 0.000 1.762 70 C CB -0.859 26.800 27.740 -0.136 0.000 2.014 70 C HN 0.402 nan 8.230 nan 0.000 0.486 71 K N 0.797 121.136 120.400 -0.101 0.000 2.063 71 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 71 K C 2.022 178.596 176.600 -0.043 0.000 1.048 71 K CA 1.751 58.005 56.287 -0.055 0.000 0.928 71 K CB -0.219 32.246 32.500 -0.057 0.000 0.713 71 K HN 0.520 nan 8.250 nan 0.000 0.442 72 E N 0.741 120.885 120.200 -0.093 0.000 2.072 72 E HA -0.106 4.243 4.350 -0.000 0.000 0.190 72 E C 1.674 178.198 176.600 -0.125 0.000 0.982 72 E CA 1.118 57.455 56.400 -0.105 0.000 0.803 72 E CB -0.271 29.351 29.700 -0.130 0.000 0.755 72 E HN 0.193 nan 8.360 nan 0.000 0.453 73 L N -0.235 120.883 121.223 -0.175 0.000 1.944 73 L HA -0.258 4.082 4.340 -0.000 0.000 0.218 73 L C 2.466 179.287 176.870 -0.080 0.000 1.075 73 L CA 2.219 56.939 54.840 -0.200 0.000 0.767 73 L CB -0.888 41.022 42.059 -0.248 0.000 0.890 73 L HN 0.290 nan 8.230 nan 0.000 0.434 74 Y N 0.616 120.828 120.300 -0.147 0.000 2.181 74 Y HA -0.358 4.192 4.550 -0.000 0.000 0.284 74 Y C 2.506 178.351 175.900 -0.092 0.000 1.179 74 Y CA 1.838 59.874 58.100 -0.106 0.000 1.179 74 Y CB -0.077 38.331 38.460 -0.088 0.000 0.973 74 Y HN 0.314 nan 8.280 nan 0.000 0.519 75 D N -0.143 120.242 120.400 -0.025 0.000 2.219 75 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 75 D C 1.832 178.059 176.300 -0.122 0.000 0.970 75 D CA 1.040 54.993 54.000 -0.079 0.000 0.851 75 D CB 0.022 40.799 40.800 -0.037 0.000 0.943 75 D HN 0.410 nan 8.370 nan 0.000 0.488 76 L N -0.792 120.354 121.223 -0.129 0.000 2.509 76 L HA 0.101 4.441 4.340 -0.000 0.000 0.222 76 L C 1.751 178.535 176.870 -0.143 0.000 1.123 76 L CA 0.640 55.403 54.840 -0.127 0.000 0.856 76 L CB 0.431 42.411 42.059 -0.132 0.000 0.985 76 L HN 0.158 nan 8.230 nan 0.000 0.456 77 G N -0.364 108.322 108.800 -0.190 0.000 2.480 77 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 77 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 77 G C 0.187 174.972 174.900 -0.192 0.000 1.004 77 G CA -0.542 44.435 45.100 -0.204 0.000 0.696 77 G HN 0.068 nan 8.290 nan 0.000 0.478 78 I N 1.879 122.361 120.570 -0.147 0.000 2.775 78 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 78 I C 1.630 177.724 176.117 -0.039 0.000 1.203 78 I CA 0.744 61.989 61.300 -0.092 0.000 1.433 78 I CB 1.012 38.952 38.000 -0.100 0.000 1.354 78 I HN 0.124 nan 8.210 nan 0.000 0.579 79 Q N 4.233 124.020 119.800 -0.020 0.000 2.350 79 Q HA 0.348 4.688 4.340 -0.000 0.000 0.225 79 Q C 0.531 176.557 176.000 0.043 0.000 0.878 79 Q CA 0.212 56.034 55.803 0.031 0.000 0.935 79 Q CB 1.273 30.002 28.738 -0.014 0.000 1.099 79 Q HN 0.864 nan 8.270 nan 0.000 0.527 80 G N 0.925 109.717 108.800 -0.014 0.000 2.673 80 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 80 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 80 G C -1.107 173.734 174.900 -0.098 0.000 1.450 80 G CA -0.459 44.609 45.100 -0.053 0.000 0.837 80 G HN 0.025 nan 8.290 nan 0.000 0.505 81 I N -1.701 118.807 120.570 -0.103 0.000 3.206 81 I HA 0.890 5.060 4.170 -0.000 0.000 0.313 81 I C -2.003 174.003 176.117 -0.185 0.000 1.103 81 I CA -1.215 60.014 61.300 -0.119 0.000 0.985 81 I CB 2.419 40.422 38.000 0.006 0.000 1.240 81 I HN 0.435 nan 8.210 nan 0.000 0.464 82 D N 2.575 122.869 120.400 -0.177 0.000 2.469 82 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 82 D C -1.100 175.241 176.300 0.069 0.000 1.173 82 D CA -0.231 53.713 54.000 -0.094 0.000 0.882 82 D CB 0.925 41.649 40.800 -0.127 0.000 1.129 82 D HN 0.556 nan 8.370 nan 0.000 0.549 83 L N 4.088 125.310 121.223 -0.002 0.000 2.313 83 L HA 0.361 4.700 4.340 -0.000 0.000 0.282 83 L C -0.340 176.548 176.870 0.029 0.000 1.092 83 L CA -0.352 54.529 54.840 0.068 0.000 0.831 83 L CB 0.342 42.394 42.059 -0.012 0.000 1.159 83 L HN 0.332 nan 8.230 nan 0.000 0.442 84 F N 1.193 121.319 119.950 0.294 0.000 2.436 84 F HA 0.527 5.054 4.527 -0.000 0.000 0.340 84 F C 0.850 176.794 175.800 0.240 0.000 1.113 84 F CA -0.603 57.596 58.000 0.331 0.000 1.022 84 F CB 1.850 41.141 39.000 0.486 0.000 1.128 84 F HN 0.373 nan 8.300 nan 0.000 0.466 85 G N 4.386 113.399 108.800 0.354 0.000 2.384 85 G HA2 0.585 4.545 3.960 -0.000 0.000 0.316 85 G HA3 0.585 4.545 3.960 -0.000 0.000 0.316 85 G C -0.808 174.104 174.900 0.019 0.000 1.160 85 G CA -0.497 44.737 45.100 0.223 0.000 0.936 85 G HN 0.614 nan 8.290 nan 0.000 0.455 86 I N 5.196 125.749 120.570 -0.029 0.000 2.310 86 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 86 I C -1.879 174.126 176.117 -0.186 0.000 1.073 86 I CA -1.896 59.315 61.300 -0.148 0.000 1.216 86 I CB 1.770 39.713 38.000 -0.095 0.000 1.415 86 I HN 0.276 nan 8.210 nan 0.000 0.480 87 P HA 0.092 nan 4.420 nan 0.000 0.274 87 P C 0.329 177.530 177.300 -0.165 0.000 1.231 87 P CA -0.229 62.703 63.100 -0.279 0.000 0.790 87 P CB 0.934 32.345 31.700 -0.481 0.000 0.951 88 E N 0.878 121.020 120.200 -0.097 0.000 2.152 88 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 88 E C 0.208 176.763 176.600 -0.075 0.000 0.983 88 E CA 1.138 57.497 56.400 -0.067 0.000 0.818 88 E CB -0.102 29.574 29.700 -0.040 0.000 0.758 88 E HN 0.383 nan 8.360 nan 0.000 0.467 89 Q N 0.669 120.421 119.800 -0.080 0.000 2.365 89 Q HA 0.370 4.710 4.340 -0.000 0.000 0.269 89 Q C -1.371 174.578 176.000 -0.084 0.000 1.061 89 Q CA -0.527 55.232 55.803 -0.072 0.000 0.816 89 Q CB 2.052 30.760 28.738 -0.049 0.000 1.325 89 Q HN -0.070 nan 8.270 nan 0.000 0.446 90 K N 1.375 121.724 120.400 -0.085 0.000 2.221 90 K HA 0.645 4.965 4.320 -0.000 0.000 0.258 90 K C -0.577 175.981 176.600 -0.069 0.000 0.944 90 K CA -0.719 55.521 56.287 -0.077 0.000 0.823 90 K CB 1.761 34.198 32.500 -0.105 0.000 1.113 90 K HN 0.812 nan 8.250 nan 0.000 0.431 91 T N -2.170 112.364 114.554 -0.034 0.000 2.910 91 T HA 0.247 4.597 4.350 -0.000 0.000 0.287 91 T C 0.817 175.494 174.700 -0.038 0.000 1.050 91 T CA -0.778 61.299 62.100 -0.038 0.000 1.011 91 T CB 1.806 70.669 68.868 -0.009 0.000 1.195 91 T HN 0.621 nan 8.240 nan 0.000 0.540 92 E N -0.158 120.027 120.200 -0.025 0.000 2.230 92 E HA -0.074 4.275 4.350 -0.000 0.000 0.192 92 E C 1.034 177.683 176.600 0.081 0.000 0.987 92 E CA 0.996 57.411 56.400 0.026 0.000 0.841 92 E CB 0.119 29.864 29.700 0.075 0.000 0.783 92 E HN 0.789 nan 8.360 nan 0.000 0.481 93 D N -1.109 119.328 120.400 0.063 0.000 2.339 93 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 93 D C 1.072 177.418 176.300 0.077 0.000 1.050 93 D CA 0.638 54.684 54.000 0.077 0.000 0.856 93 D CB -0.089 40.755 40.800 0.073 0.000 0.922 93 D HN 0.151 nan 8.370 nan 0.000 0.518 94 G N 1.122 109.961 108.800 0.065 0.000 2.379 94 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.297 94 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.297 94 G C 1.072 175.950 174.900 -0.035 0.000 1.004 94 G CA 1.030 46.174 45.100 0.073 0.000 0.921 94 G HN 0.568 nan 8.290 nan 0.000 0.511 95 S N -1.155 114.479 115.700 -0.109 0.000 2.474 95 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 95 S C 1.750 175.907 174.600 -0.738 0.000 0.997 95 S CA 1.313 59.218 58.200 -0.492 0.000 0.949 95 S CB 0.097 63.138 63.200 -0.266 0.000 0.766 95 S HN 0.585 nan 8.310 nan 0.000 0.517 96 E N 2.445 122.503 120.200 -0.236 0.000 2.267 96 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 96 E C 1.913 178.448 176.600 -0.108 0.000 0.998 96 E CA 1.067 57.440 56.400 -0.045 0.000 0.830 96 E CB -0.794 29.065 29.700 0.266 0.000 0.751 96 E HN 0.597 nan 8.360 nan 0.000 0.491 97 A N 0.229 122.765 122.820 -0.472 0.000 1.917 97 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 97 A C 1.586 178.988 177.584 -0.303 0.000 1.182 97 A CA 1.781 53.344 52.037 -0.791 0.000 0.633 97 A CB -0.907 17.653 19.000 -0.733 0.000 0.819 97 A HN 0.583 nan 8.150 nan 0.000 0.448 98 Y N -1.218 118.980 120.300 -0.169 0.000 2.756 98 Y HA 0.432 4.982 4.550 -0.000 0.000 0.300 98 Y C 0.067 175.948 175.900 -0.032 0.000 1.113 98 Y CA -0.849 57.183 58.100 -0.113 0.000 1.291 98 Y CB -1.163 37.227 38.460 -0.118 0.000 1.175 98 Y HN 0.287 nan 8.280 nan 0.000 0.534 99 N N 1.702 120.342 118.700 -0.101 0.000 2.408 99 N HA -0.016 4.724 4.740 -0.000 0.000 0.257 99 N C -0.088 175.454 175.510 0.054 0.000 1.064 99 N CA -0.199 52.840 53.050 -0.019 0.000 0.952 99 N CB 0.666 39.131 38.487 -0.037 0.000 1.093 99 N HN 0.332 nan 8.380 nan 0.000 0.490 100 D N 2.714 123.153 120.400 0.066 0.000 2.378 100 D HA -0.070 4.570 4.640 -0.000 0.000 0.227 100 D C 0.151 176.489 176.300 0.063 0.000 1.012 100 D CA 0.991 55.034 54.000 0.072 0.000 0.905 100 D CB 0.046 40.886 40.800 0.066 0.000 0.895 100 D HN 0.625 nan 8.370 nan 0.000 0.532 101 N N -0.433 118.300 118.700 0.055 0.000 2.204 101 N HA 0.143 4.883 4.740 -0.000 0.000 0.219 101 N C 0.701 176.245 175.510 0.057 0.000 1.151 101 N CA -0.341 52.738 53.050 0.049 0.000 0.867 101 N CB 1.188 39.697 38.487 0.036 0.000 1.043 101 N HN -0.033 nan 8.380 nan 0.000 0.516 102 G N 0.255 109.103 108.800 0.080 0.000 2.606 102 G HA2 0.100 4.060 3.960 -0.000 0.000 0.252 102 G HA3 0.100 4.060 3.960 -0.000 0.000 0.252 102 G C 1.052 176.011 174.900 0.099 0.000 1.206 102 G CA -0.446 44.717 45.100 0.105 0.000 0.861 102 G HN -0.011 nan 8.290 nan 0.000 0.561 103 I N 0.384 121.008 120.570 0.091 0.000 2.151 103 I HA -0.173 3.996 4.170 -0.000 0.000 0.243 103 I C 2.674 178.850 176.117 0.098 0.000 1.080 103 I CA 0.671 62.020 61.300 0.081 0.000 1.339 103 I CB -0.533 37.506 38.000 0.065 0.000 1.039 103 I HN 0.393 nan 8.210 nan 0.000 0.409 104 L N -0.323 120.984 121.223 0.140 0.000 1.970 104 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 104 L C 2.571 179.483 176.870 0.069 0.000 1.071 104 L CA 1.996 56.909 54.840 0.122 0.000 0.751 104 L CB -0.908 41.270 42.059 0.198 0.000 0.889 104 L HN 0.280 nan 8.230 nan 0.000 0.432 105 Q N -0.364 119.500 119.800 0.108 0.000 2.077 105 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 105 Q C 2.135 178.167 176.000 0.053 0.000 0.989 105 Q CA 2.003 57.859 55.803 0.088 0.000 0.853 105 Q CB -0.322 28.484 28.738 0.113 0.000 0.907 105 Q HN 0.529 nan 8.270 nan 0.000 0.418 106 Q N -0.337 119.497 119.800 0.057 0.000 2.014 106 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 106 Q C 2.197 178.215 176.000 0.031 0.000 0.993 106 Q CA 1.531 57.359 55.803 0.042 0.000 0.850 106 Q CB -0.463 28.302 28.738 0.045 0.000 0.916 106 Q HN 0.484 nan 8.270 nan 0.000 0.417 107 A N 1.036 123.878 122.820 0.037 0.000 1.903 107 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 107 A C 2.076 179.663 177.584 0.005 0.000 1.191 107 A CA 1.601 53.655 52.037 0.028 0.000 0.638 107 A CB -0.931 18.098 19.000 0.048 0.000 0.823 107 A HN 0.370 nan 8.150 nan 0.000 0.451 108 I N -1.436 119.131 120.570 -0.005 0.000 2.087 108 I HA -0.355 3.815 4.170 -0.000 0.000 0.240 108 I C 2.813 178.921 176.117 -0.015 0.000 1.054 108 I CA 2.118 63.404 61.300 -0.023 0.000 1.311 108 I CB -0.298 37.681 38.000 -0.034 0.000 1.024 108 I HN 0.302 nan 8.210 nan 0.000 0.402 109 R N 0.505 121.004 120.500 -0.001 0.000 2.082 109 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 109 R C 2.378 178.672 176.300 -0.009 0.000 1.136 109 R CA 1.934 58.033 56.100 -0.001 0.000 0.935 109 R CB -0.659 29.647 30.300 0.010 0.000 0.842 109 R HN 0.440 nan 8.270 nan 0.000 0.430 110 A N 0.536 123.353 122.820 -0.005 0.000 1.908 110 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 110 A C 2.183 179.751 177.584 -0.027 0.000 1.181 110 A CA 1.677 53.707 52.037 -0.011 0.000 0.627 110 A CB -0.674 18.325 19.000 -0.002 0.000 0.818 110 A HN 0.313 nan 8.150 nan 0.000 0.445 111 I N -1.196 119.355 120.570 -0.032 0.000 2.163 111 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 111 I C 2.403 178.480 176.117 -0.068 0.000 1.081 111 I CA 1.148 62.416 61.300 -0.054 0.000 1.353 111 I CB -0.443 37.525 38.000 -0.053 0.000 1.054 111 I HN 0.150 nan 8.210 nan 0.000 0.407 112 K N 1.302 121.669 120.400 -0.056 0.000 2.160 112 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 112 K C 2.003 178.566 176.600 -0.062 0.000 1.047 112 K CA 1.455 57.707 56.287 -0.060 0.000 0.930 112 K CB -0.310 32.167 32.500 -0.038 0.000 0.720 112 K HN 0.309 nan 8.250 nan 0.000 0.450 113 K N -0.415 119.955 120.400 -0.049 0.000 2.044 113 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 113 K C 1.965 178.531 176.600 -0.057 0.000 1.049 113 K CA 1.050 57.311 56.287 -0.044 0.000 0.945 113 K CB 0.005 32.487 32.500 -0.028 0.000 0.724 113 K HN 0.070 nan 8.250 nan 0.000 0.440 114 A N 0.341 123.123 122.820 -0.063 0.000 1.898 114 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 114 A C 1.020 178.541 177.584 -0.104 0.000 1.183 114 A CA 0.902 52.898 52.037 -0.069 0.000 0.622 114 A CB 0.371 19.334 19.000 -0.061 0.000 0.824 114 A HN 0.120 nan 8.150 nan 0.000 0.444 115 V N 0.365 120.193 119.914 -0.143 0.000 2.454 115 V HA 0.194 4.313 4.120 -0.000 0.000 0.255 115 V C -2.272 173.647 176.094 -0.292 0.000 1.009 115 V CA -0.648 61.505 62.300 -0.245 0.000 1.149 115 V CB 0.858 32.521 31.823 -0.266 0.000 1.418 115 V HN 0.217 nan 8.190 nan 0.000 0.567 116 P HA -0.102 nan 4.420 nan 0.000 0.223 116 P C 0.850 178.035 177.300 -0.192 0.000 1.144 116 P CA 1.002 64.007 63.100 -0.158 0.000 0.783 116 P CB 0.235 31.875 31.700 -0.101 0.000 0.771 117 E N -1.261 118.735 120.200 -0.341 0.000 2.437 117 E HA 0.147 4.497 4.350 -0.000 0.000 0.189 117 E C 0.286 176.675 176.600 -0.352 0.000 1.054 117 E CA -0.031 56.193 56.400 -0.294 0.000 0.874 117 E CB -0.398 29.180 29.700 -0.203 0.000 1.011 117 E HN 0.247 nan 8.360 nan 0.000 0.474 118 L N 0.992 121.986 121.223 -0.382 0.000 2.282 118 L HA 0.285 4.625 4.340 -0.000 0.000 0.288 118 L C -0.484 176.350 176.870 -0.060 0.000 1.033 118 L CA -1.167 53.568 54.840 -0.177 0.000 0.807 118 L CB 1.185 43.116 42.059 -0.214 0.000 1.209 118 L HN 0.228 nan 8.230 nan 0.000 0.423 119 C N 6.947 126.248 119.300 0.001 0.000 2.595 119 C HA 0.280 4.740 4.460 -0.000 0.000 0.374 119 C C 0.566 175.550 174.990 -0.010 0.000 1.250 119 C CA -0.835 58.187 59.018 0.006 0.000 1.595 119 C CB -1.770 25.967 27.740 -0.005 0.000 2.257 119 C HN 0.538 nan 8.230 nan 0.000 0.568 120 I N 7.843 128.413 120.570 0.001 0.000 2.452 120 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 120 I C 0.527 176.665 176.117 0.034 0.000 1.079 120 I CA 0.740 62.036 61.300 -0.007 0.000 1.387 120 I CB 0.563 38.551 38.000 -0.020 0.000 1.404 120 I HN 0.507 nan 8.210 nan 0.000 0.522 121 M N 6.295 125.901 119.600 0.010 0.000 2.181 121 M HA 0.316 4.796 4.480 -0.000 0.000 0.323 121 M C -0.275 176.035 176.300 0.016 0.000 1.004 121 M CA -0.649 54.695 55.300 0.073 0.000 0.941 121 M CB 1.984 34.635 32.600 0.085 0.000 1.579 121 M HN 0.561 nan 8.290 nan 0.000 0.427 122 T N -1.245 113.316 114.554 0.011 0.000 2.829 122 T HA 0.386 4.736 4.350 -0.000 0.000 0.282 122 T C -0.639 174.040 174.700 -0.034 0.000 0.990 122 T CA -0.908 61.118 62.100 -0.123 0.000 1.028 122 T CB 1.571 70.194 68.868 -0.409 0.000 0.951 122 T HN 0.599 nan 8.240 nan 0.000 0.460 123 D N 1.596 121.890 120.400 -0.176 0.000 2.312 123 D HA 0.345 4.985 4.640 -0.000 0.000 0.252 123 D C -0.769 175.552 176.300 0.034 0.000 1.150 123 D CA -0.293 53.594 54.000 -0.187 0.000 0.870 123 D CB 0.768 41.111 40.800 -0.762 0.000 1.153 123 D HN 0.390 nan 8.370 nan 0.000 0.457 124 V N 3.416 123.362 119.914 0.054 0.000 2.334 124 V HA 0.804 4.924 4.120 -0.000 0.000 0.281 124 V C -0.082 176.008 176.094 -0.006 0.000 1.016 124 V CA 0.000 62.327 62.300 0.045 0.000 0.832 124 V CB 0.278 32.122 31.823 0.034 0.000 0.999 124 V HN 0.850 nan 8.190 nan 0.000 0.439 125 A N 4.649 127.469 122.820 0.001 0.000 2.550 125 A HA 0.573 4.893 4.320 -0.000 0.000 0.295 125 A C -0.801 176.818 177.584 0.058 0.000 1.001 125 A CA -0.561 51.488 52.037 0.019 0.000 0.660 125 A CB 0.749 19.771 19.000 0.037 0.000 1.308 125 A HN 0.609 nan 8.150 nan 0.000 0.426 126 L N 0.984 122.253 121.223 0.077 0.000 2.818 126 L HA 0.174 4.514 4.340 -0.000 0.000 0.243 126 L C 1.310 178.320 176.870 0.234 0.000 1.185 126 L CA 0.046 54.960 54.840 0.124 0.000 0.988 126 L CB 0.130 42.230 42.059 0.069 0.000 1.292 126 L HN 0.950 nan 8.230 nan 0.000 0.519 127 D N 1.980 122.524 120.400 0.239 0.000 2.084 127 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 127 D C -0.718 175.702 176.300 0.200 0.000 0.985 127 D CA 1.164 55.292 54.000 0.214 0.000 0.826 127 D CB -0.451 40.467 40.800 0.195 0.000 0.978 127 D HN 0.148 nan 8.370 nan 0.000 0.456 128 P HA 0.027 nan 4.420 nan 0.000 0.239 128 P C 0.513 177.736 177.300 -0.127 0.000 1.184 128 P CA 0.717 63.837 63.100 0.033 0.000 0.760 128 P CB -0.304 31.395 31.700 -0.002 0.000 0.884 129 F N -1.278 118.688 119.950 0.027 0.000 2.682 129 F HA 0.163 4.690 4.527 -0.000 0.000 0.308 129 F C 1.063 176.851 175.800 -0.019 0.000 1.093 129 F CA -0.073 57.927 58.000 0.001 0.000 1.244 129 F CB 0.223 39.226 39.000 0.005 0.000 1.052 129 F HN -0.193 nan 8.300 nan 0.000 0.573 130 T N -2.411 112.227 114.554 0.139 0.000 2.907 130 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 130 T C -2.544 172.117 174.700 -0.065 0.000 1.043 130 T CA -2.239 59.888 62.100 0.046 0.000 1.003 130 T CB 2.368 71.312 68.868 0.126 0.000 1.084 130 T HN -0.254 nan 8.240 nan 0.000 0.483 131 P HA 0.365 nan 4.420 nan 0.000 0.249 131 P C -0.327 176.658 177.300 -0.526 0.000 1.583 131 P CA -0.295 62.551 63.100 -0.424 0.000 0.988 131 P CB -0.523 30.820 31.700 -0.595 0.000 1.530 132 F N -1.168 118.811 119.950 0.047 0.000 2.798 132 F HA 0.370 4.897 4.527 -0.000 0.000 0.328 132 F C 1.619 177.483 175.800 0.107 0.000 1.098 132 F CA 0.065 58.116 58.000 0.085 0.000 1.172 132 F CB 0.523 39.641 39.000 0.196 0.000 1.072 132 F HN 0.038 nan 8.300 nan 0.000 0.555 133 G N 0.765 109.672 108.800 0.178 0.000 2.136 133 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 133 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 133 G C -0.139 174.732 174.900 -0.048 0.000 0.989 133 G CA -0.152 44.975 45.100 0.045 0.000 0.682 133 G HN 0.410 nan 8.290 nan 0.000 0.522 134 H N -0.460 118.773 119.070 0.271 0.000 2.651 134 H HA 0.385 4.941 4.556 -0.000 0.000 0.353 134 H C 0.058 175.497 175.328 0.186 0.000 1.178 134 H CA -0.585 55.625 56.048 0.269 0.000 1.224 134 H CB 1.641 31.573 29.762 0.283 0.000 1.702 134 H HN 0.066 nan 8.280 nan 0.000 0.550 135 D N 0.775 121.350 120.400 0.291 0.000 2.328 135 D HA 0.158 4.798 4.640 -0.000 0.000 0.226 135 D C 1.039 177.345 176.300 0.010 0.000 1.066 135 D CA 0.270 54.350 54.000 0.133 0.000 0.861 135 D CB 0.694 41.570 40.800 0.126 0.000 0.912 135 D HN 0.604 nan 8.370 nan 0.000 0.521 136 G N -0.531 108.263 108.800 -0.011 0.000 2.866 136 G HA2 0.562 4.522 3.960 -0.000 0.000 0.289 136 G HA3 0.562 4.522 3.960 -0.000 0.000 0.289 136 G C -1.066 173.851 174.900 0.028 0.000 1.396 136 G CA -0.794 44.268 45.100 -0.064 0.000 0.848 136 G HN 0.036 nan 8.290 nan 0.000 0.515 137 L N 0.747 121.976 121.223 0.010 0.000 2.367 137 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 137 L C -0.098 176.802 176.870 0.049 0.000 1.129 137 L CA -0.577 54.300 54.840 0.061 0.000 0.839 137 L CB 1.286 43.371 42.059 0.043 0.000 1.133 137 L HN 0.065 nan 8.230 nan 0.000 0.453 138 V N 4.487 124.470 119.914 0.116 0.000 2.472 138 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 138 V C 0.541 176.649 176.094 0.023 0.000 1.037 138 V CA -0.518 61.805 62.300 0.039 0.000 0.908 138 V CB 1.789 33.614 31.823 0.003 0.000 0.985 138 V HN 0.735 nan 8.190 nan 0.000 0.454 139 K N 1.596 121.986 120.400 -0.018 0.000 2.758 139 K HA 0.256 4.576 4.320 -0.000 0.000 0.247 139 K C -0.028 176.553 176.600 -0.031 0.000 1.155 139 K CA 0.142 56.425 56.287 -0.008 0.000 1.011 139 K CB 0.405 32.903 32.500 -0.004 0.000 1.633 139 K HN 0.605 nan 8.250 nan 0.000 0.438 140 D N 0.491 120.875 120.400 -0.027 0.000 3.133 140 D HA 0.253 4.892 4.640 -0.000 0.000 0.288 140 D C 0.196 176.479 176.300 -0.028 0.000 1.346 140 D CA 0.246 54.231 54.000 -0.025 0.000 0.934 140 D CB 0.367 41.160 40.800 -0.011 0.000 1.042 140 D HN 0.739 nan 8.370 nan 0.000 0.506 141 G N 0.746 109.520 108.800 -0.043 0.000 2.179 141 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 141 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 141 G C 0.318 175.182 174.900 -0.061 0.000 0.977 141 G CA -0.300 44.780 45.100 -0.034 0.000 0.641 141 G HN 0.358 nan 8.290 nan 0.000 0.533 142 I N 1.165 121.701 120.570 -0.057 0.000 2.336 142 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 142 I C 0.433 176.504 176.117 -0.077 0.000 0.991 142 I CA -2.401 58.865 61.300 -0.057 0.000 1.227 142 I CB 1.183 39.162 38.000 -0.035 0.000 1.366 142 I HN -0.035 nan 8.210 nan 0.000 0.466 143 I N 7.126 127.634 120.570 -0.103 0.000 2.311 143 I HA 0.074 4.244 4.170 -0.000 0.000 0.297 143 I C 0.321 176.365 176.117 -0.121 0.000 1.131 143 I CA 0.114 61.326 61.300 -0.148 0.000 1.289 143 I CB -0.430 37.408 38.000 -0.269 0.000 1.446 143 I HN 0.221 nan 8.210 nan 0.000 0.524 144 L N 5.976 127.150 121.223 -0.082 0.000 2.534 144 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 144 L C 1.436 178.259 176.870 -0.079 0.000 1.178 144 L CA 0.113 54.917 54.840 -0.060 0.000 0.907 144 L CB -0.237 41.802 42.059 -0.033 0.000 1.164 144 L HN 0.598 nan 8.230 nan 0.000 0.482 145 N N 2.128 120.788 118.700 -0.067 0.000 2.085 145 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 145 N C 1.170 176.646 175.510 -0.056 0.000 1.058 145 N CA 1.451 54.460 53.050 -0.070 0.000 0.849 145 N CB 0.198 38.658 38.487 -0.044 0.000 1.038 145 N HN 0.649 nan 8.380 nan 0.000 0.434 146 D N -0.306 120.070 120.400 -0.040 0.000 2.178 146 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 146 D C 1.591 177.868 176.300 -0.038 0.000 0.980 146 D CA 0.903 54.881 54.000 -0.036 0.000 0.842 146 D CB -0.146 40.637 40.800 -0.028 0.000 0.948 146 D HN 0.422 nan 8.370 nan 0.000 0.472 147 E N -0.555 119.624 120.200 -0.035 0.000 2.106 147 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 147 E C 2.028 178.607 176.600 -0.035 0.000 0.984 147 E CA 1.065 57.447 56.400 -0.031 0.000 0.806 147 E CB -0.207 29.482 29.700 -0.019 0.000 0.750 147 E HN 0.151 nan 8.360 nan 0.000 0.458 148 T N 0.198 114.726 114.554 -0.044 0.000 2.777 148 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 148 T C 2.013 176.680 174.700 -0.055 0.000 1.040 148 T CA 1.101 63.172 62.100 -0.048 0.000 1.141 148 T CB -0.264 68.558 68.868 -0.076 0.000 0.868 148 T HN -0.028 nan 8.240 nan 0.000 0.444 149 V N 1.972 121.851 119.914 -0.058 0.000 2.324 149 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 149 V C 2.596 178.649 176.094 -0.068 0.000 1.060 149 V CA 1.649 63.914 62.300 -0.058 0.000 1.042 149 V CB -0.620 31.173 31.823 -0.050 0.000 0.650 149 V HN 0.535 nan 8.190 nan 0.000 0.450 150 E N -0.047 120.112 120.200 -0.069 0.000 2.070 150 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 150 E C 2.298 178.822 176.600 -0.127 0.000 1.004 150 E CA 1.808 58.154 56.400 -0.090 0.000 0.805 150 E CB -0.332 29.321 29.700 -0.078 0.000 0.744 150 E HN 0.523 nan 8.360 nan 0.000 0.451 151 V N 1.354 121.210 119.914 -0.097 0.000 2.307 151 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 151 V C 2.395 178.434 176.094 -0.093 0.000 1.045 151 V CA 1.115 63.361 62.300 -0.089 0.000 1.024 151 V CB -0.414 31.427 31.823 0.030 0.000 0.651 151 V HN 0.170 nan 8.190 nan 0.000 0.449 152 L N -0.128 121.046 121.223 -0.083 0.000 2.043 152 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 152 L C 2.542 179.343 176.870 -0.114 0.000 1.075 152 L CA 1.894 56.677 54.840 -0.094 0.000 0.752 152 L CB -1.128 40.888 42.059 -0.072 0.000 0.891 152 L HN 0.428 nan 8.230 nan 0.000 0.432 153 Q N -1.055 118.679 119.800 -0.111 0.000 1.993 153 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 153 Q C 2.255 178.169 176.000 -0.143 0.000 0.984 153 Q CA 1.521 57.258 55.803 -0.111 0.000 0.837 153 Q CB -0.210 28.468 28.738 -0.100 0.000 0.902 153 Q HN 0.431 nan 8.270 nan 0.000 0.423 154 K N 0.481 120.759 120.400 -0.204 0.000 2.059 154 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 154 K C 2.119 178.624 176.600 -0.158 0.000 1.050 154 K CA 1.621 57.743 56.287 -0.275 0.000 0.927 154 K CB -0.308 31.788 32.500 -0.673 0.000 0.714 154 K HN 0.264 nan 8.250 nan 0.000 0.447 155 M N 0.539 120.057 119.600 -0.137 0.000 2.115 155 M HA -0.259 4.221 4.480 -0.000 0.000 0.258 155 M C 2.225 178.265 176.300 -0.434 0.000 1.071 155 M CA 2.184 57.341 55.300 -0.239 0.000 1.100 155 M CB -0.267 32.166 32.600 -0.277 0.000 1.292 155 M HN 0.203 nan 8.290 nan 0.000 0.415 156 A N -0.289 122.336 122.820 -0.326 0.000 1.873 156 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 156 A C 2.049 179.534 177.584 -0.164 0.000 1.193 156 A CA 2.360 54.249 52.037 -0.247 0.000 0.629 156 A CB -1.480 17.452 19.000 -0.114 0.000 0.826 156 A HN 0.484 nan 8.150 nan 0.000 0.447 157 V N 0.130 119.981 119.914 -0.105 0.000 2.380 157 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 157 V C 2.870 178.941 176.094 -0.038 0.000 1.063 157 V CA 2.477 64.762 62.300 -0.026 0.000 1.055 157 V CB -0.993 30.838 31.823 0.015 0.000 0.657 157 V HN 0.767 nan 8.190 nan 0.000 0.455 158 S N -0.820 114.846 115.700 -0.057 0.000 2.368 158 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 158 S C 1.904 176.540 174.600 0.060 0.000 1.029 158 S CA 1.765 59.968 58.200 0.005 0.000 0.988 158 S CB -0.524 62.688 63.200 0.021 0.000 0.838 158 S HN 0.782 nan 8.310 nan 0.000 0.462 159 H N 0.562 119.605 119.070 -0.045 0.000 2.352 159 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 159 H C 2.591 177.845 175.328 -0.124 0.000 1.097 159 H CA 0.984 56.997 56.048 -0.058 0.000 1.311 159 H CB -0.239 29.496 29.762 -0.046 0.000 1.377 159 H HN 0.588 nan 8.280 nan 0.000 0.504 160 A N 1.160 123.915 122.820 -0.109 0.000 1.877 160 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 160 A C 2.161 179.502 177.584 -0.405 0.000 1.186 160 A CA 1.815 53.591 52.037 -0.434 0.000 0.620 160 A CB -0.384 18.041 19.000 -0.958 0.000 0.822 160 A HN 0.292 nan 8.150 nan 0.000 0.443 161 E N -0.077 119.987 120.200 -0.227 0.000 2.130 161 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 161 E C 2.063 178.670 176.600 0.012 0.000 0.998 161 E CA 1.468 57.872 56.400 0.006 0.000 0.806 161 E CB -0.438 29.312 29.700 0.084 0.000 0.738 161 E HN 0.549 nan 8.360 nan 0.000 0.459 162 A N -1.259 121.567 122.820 0.010 0.000 2.066 162 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 162 A C 1.746 179.330 177.584 0.001 0.000 1.157 162 A CA 1.439 53.490 52.037 0.022 0.000 0.670 162 A CB -0.229 18.798 19.000 0.045 0.000 0.804 162 A HN 0.400 nan 8.150 nan 0.000 0.453 163 G N -2.693 106.092 108.800 -0.025 0.000 2.164 163 G HA2 0.252 4.212 3.960 -0.000 0.000 0.154 163 G HA3 0.252 4.212 3.960 -0.000 0.000 0.154 163 G C 0.309 175.191 174.900 -0.030 0.000 1.014 163 G CA 0.020 45.105 45.100 -0.025 0.000 0.683 163 G HN 1.447 nan 8.290 nan 0.000 0.500 164 A N 0.115 122.913 122.820 -0.036 0.000 2.565 164 A HA 0.459 4.779 4.320 -0.000 0.000 0.237 164 A C 1.136 178.719 177.584 -0.002 0.000 1.053 164 A CA 1.450 53.475 52.037 -0.018 0.000 0.755 164 A CB 0.205 19.206 19.000 0.001 0.000 0.980 164 A HN 0.261 nan 8.150 nan 0.000 0.506 165 D N 0.503 120.934 120.400 0.052 0.000 2.120 165 D HA 0.186 4.826 4.640 -0.000 0.000 0.202 165 D C -0.133 176.271 176.300 0.174 0.000 0.972 165 D CA 1.512 55.582 54.000 0.117 0.000 0.837 165 D CB 0.050 40.947 40.800 0.162 0.000 0.989 165 D HN 0.529 nan 8.370 nan 0.000 0.469 166 F N -0.682 119.273 119.950 0.008 0.000 2.603 166 F HA 0.407 4.934 4.527 -0.000 0.000 0.317 166 F C -0.643 175.185 175.800 0.047 0.000 1.066 166 F CA -1.239 56.780 58.000 0.032 0.000 0.941 166 F CB 1.850 40.879 39.000 0.050 0.000 1.291 166 F HN -0.335 nan 8.300 nan 0.000 0.472 167 V N 0.150 120.172 119.914 0.180 0.000 2.628 167 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 167 V C -0.693 175.549 176.094 0.246 0.000 1.045 167 V CA -0.828 61.586 62.300 0.190 0.000 0.905 167 V CB 1.359 33.253 31.823 0.118 0.000 0.997 167 V HN 0.740 nan 8.190 nan 0.000 0.436 168 S N 2.170 118.021 115.700 0.253 0.000 2.252 168 S HA 0.531 5.001 4.470 -0.000 0.000 0.187 168 S C -2.892 171.886 174.600 0.297 0.000 1.587 168 S CA -1.413 56.986 58.200 0.330 0.000 1.215 168 S CB 0.631 64.107 63.200 0.460 0.000 1.085 168 S HN 0.685 nan 8.310 nan 0.000 0.466 169 P HA 0.135 nan 4.420 nan 0.000 0.265 169 P C 0.494 177.836 177.300 0.070 0.000 1.222 169 P CA 0.039 63.196 63.100 0.096 0.000 0.767 169 P CB 0.598 32.339 31.700 0.069 0.000 0.801 170 S N 0.848 116.407 115.700 -0.234 0.000 2.601 170 S HA 0.051 4.521 4.470 -0.000 0.000 0.244 170 S C 0.910 175.340 174.600 -0.283 0.000 1.001 170 S CA -0.405 57.380 58.200 -0.692 0.000 0.984 170 S CB -0.374 61.944 63.200 -1.470 0.000 0.842 170 S HN 0.373 nan 8.310 nan 0.000 0.474 171 D N 1.128 121.466 120.400 -0.103 0.000 2.194 171 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 171 D C 0.996 177.323 176.300 0.046 0.000 0.964 171 D CA 0.284 54.264 54.000 -0.033 0.000 0.846 171 D CB -0.376 40.394 40.800 -0.051 0.000 0.962 171 D HN 0.258 nan 8.370 nan 0.000 0.490 172 M N -0.273 119.357 119.600 0.049 0.000 2.751 172 M HA -0.146 4.334 4.480 -0.000 0.000 0.199 172 M C -0.552 175.802 176.300 0.089 0.000 0.550 172 M CA 0.603 55.963 55.300 0.100 0.000 0.640 172 M CB -1.448 31.262 32.600 0.182 0.000 2.351 172 M HN 0.199 nan 8.290 nan 0.000 0.613 173 M N -0.005 119.598 119.600 0.005 0.000 2.250 173 M HA 0.219 4.699 4.480 -0.000 0.000 0.344 173 M C 0.480 176.776 176.300 -0.006 0.000 1.150 173 M CA 0.009 55.291 55.300 -0.030 0.000 1.147 173 M CB 0.343 32.896 32.600 -0.078 0.000 1.498 173 M HN -0.008 nan 8.290 nan 0.000 0.461 174 D N 1.625 122.023 120.400 -0.004 0.000 2.425 174 D HA 0.293 4.932 4.640 -0.000 0.000 0.247 174 D C 1.135 177.429 176.300 -0.009 0.000 1.147 174 D CA 0.897 54.896 54.000 -0.001 0.000 0.879 174 D CB 0.444 41.246 40.800 0.003 0.000 1.179 174 D HN 0.891 nan 8.370 nan 0.000 0.456 175 G N 2.768 111.564 108.800 -0.007 0.000 2.305 175 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.287 175 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.287 175 G C 1.197 176.088 174.900 -0.015 0.000 1.036 175 G CA 0.731 45.825 45.100 -0.010 0.000 0.887 175 G HN 0.595 nan 8.290 nan 0.000 0.505 176 R N -0.543 119.949 120.500 -0.015 0.000 2.210 176 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 176 R C 2.033 178.324 176.300 -0.015 0.000 1.010 176 R CA 1.194 57.283 56.100 -0.020 0.000 1.008 176 R CB -0.268 30.019 30.300 -0.021 0.000 0.923 176 R HN 0.399 nan 8.270 nan 0.000 0.469 177 I N 1.839 122.405 120.570 -0.007 0.000 2.315 177 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 177 I C 2.460 178.570 176.117 -0.013 0.000 1.117 177 I CA 1.345 62.642 61.300 -0.005 0.000 1.404 177 I CB -1.679 36.320 38.000 -0.002 0.000 1.071 177 I HN 0.312 nan 8.210 nan 0.000 0.419 178 G N 0.633 109.424 108.800 -0.014 0.000 2.404 178 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.214 178 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.214 178 G C 1.873 176.761 174.900 -0.021 0.000 1.189 178 G CA 0.962 46.052 45.100 -0.016 0.000 0.789 178 G HN 0.465 nan 8.290 nan 0.000 0.533 179 A N 1.001 123.807 122.820 -0.024 0.000 1.865 179 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 179 A C 2.413 179.976 177.584 -0.034 0.000 1.191 179 A CA 1.446 53.465 52.037 -0.030 0.000 0.623 179 A CB -0.467 18.512 19.000 -0.035 0.000 0.826 179 A HN 0.352 nan 8.150 nan 0.000 0.444 180 I N -0.758 119.792 120.570 -0.034 0.000 2.163 180 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 180 I C 2.715 178.814 176.117 -0.031 0.000 1.085 180 I CA 2.034 63.312 61.300 -0.036 0.000 1.347 180 I CB -0.439 37.542 38.000 -0.031 0.000 1.044 180 I HN 0.386 nan 8.210 nan 0.000 0.408 181 R N 1.668 122.152 120.500 -0.028 0.000 2.096 181 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 181 R C 2.102 178.388 176.300 -0.024 0.000 1.127 181 R CA 1.960 58.043 56.100 -0.028 0.000 0.968 181 R CB -0.669 29.615 30.300 -0.027 0.000 0.861 181 R HN 0.503 nan 8.270 nan 0.000 0.440 182 E N -0.435 119.750 120.200 -0.025 0.000 2.106 182 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 182 E C 1.601 178.186 176.600 -0.026 0.000 0.984 182 E CA 1.208 57.593 56.400 -0.025 0.000 0.806 182 E CB -0.154 29.531 29.700 -0.026 0.000 0.750 182 E HN 0.448 nan 8.360 nan 0.000 0.458 183 A N 1.266 124.070 122.820 -0.027 0.000 1.897 183 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 183 A C 2.249 179.833 177.584 -0.001 0.000 1.181 183 A CA 0.849 52.871 52.037 -0.025 0.000 0.620 183 A CB -0.602 18.375 19.000 -0.038 0.000 0.821 183 A HN 0.291 nan 8.150 nan 0.000 0.443 184 L N -0.206 121.025 121.223 0.013 0.000 2.079 184 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 184 L C 2.042 178.937 176.870 0.042 0.000 1.081 184 L CA 1.501 56.382 54.840 0.069 0.000 0.752 184 L CB -0.708 41.374 42.059 0.040 0.000 0.896 184 L HN 0.300 nan 8.230 nan 0.000 0.433 185 D N 0.072 120.471 120.400 -0.002 0.000 2.117 185 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 185 D C 2.078 178.349 176.300 -0.048 0.000 0.987 185 D CA 1.181 55.166 54.000 -0.025 0.000 0.829 185 D CB -0.141 40.644 40.800 -0.025 0.000 0.961 185 D HN 0.417 nan 8.370 nan 0.000 0.460 186 E N -0.275 119.899 120.200 -0.044 0.000 2.347 186 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 186 E C 0.989 177.540 176.600 -0.081 0.000 1.008 186 E CA 1.051 57.418 56.400 -0.054 0.000 0.852 186 E CB -0.041 29.634 29.700 -0.042 0.000 0.783 186 E HN 0.317 nan 8.360 nan 0.000 0.505 187 T N -1.452 113.038 114.554 -0.106 0.000 3.243 187 T HA 0.112 4.461 4.350 -0.000 0.000 0.264 187 T C -0.237 174.172 174.700 -0.485 0.000 1.000 187 T CA -0.494 61.488 62.100 -0.197 0.000 0.901 187 T CB 0.117 68.939 68.868 -0.076 0.000 1.083 187 T HN -0.122 nan 8.240 nan 0.000 0.559 188 D N 2.002 122.209 120.400 -0.321 0.000 2.800 188 D HA -0.140 4.500 4.640 -0.000 0.000 0.232 188 D C -0.402 175.660 176.300 -0.397 0.000 1.137 188 D CA 0.743 54.554 54.000 -0.316 0.000 0.718 188 D CB -1.543 39.085 40.800 -0.287 0.000 1.084 188 D HN 0.632 nan 8.370 nan 0.000 0.432 189 H N -1.297 117.754 119.070 -0.032 0.000 2.587 189 H HA 0.233 4.789 4.556 -0.000 0.000 0.245 189 H C 1.193 176.489 175.328 -0.054 0.000 1.238 189 H CA 0.324 56.349 56.048 -0.039 0.000 0.963 189 H CB 0.173 29.912 29.762 -0.038 0.000 1.904 189 H HN 0.110 nan 8.280 nan 0.000 0.584 190 S N -0.266 115.451 115.700 0.028 0.000 2.607 190 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 190 S C 1.193 175.782 174.600 -0.018 0.000 0.969 190 S CA 0.555 58.752 58.200 -0.005 0.000 0.927 190 S CB 0.114 63.304 63.200 -0.017 0.000 0.772 190 S HN 0.433 nan 8.310 nan 0.000 0.533 191 D N 0.560 120.957 120.400 -0.004 0.000 2.423 191 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 191 D C 0.265 176.519 176.300 -0.076 0.000 1.068 191 D CA -0.157 53.829 54.000 -0.023 0.000 0.860 191 D CB -0.370 40.434 40.800 0.008 0.000 0.992 191 D HN 0.253 nan 8.370 nan 0.000 0.504 192 V N 1.787 121.648 119.914 -0.089 0.000 2.479 192 V HA 0.427 4.547 4.120 -0.000 0.000 0.281 192 V C 1.448 177.289 176.094 -0.422 0.000 1.031 192 V CA -0.080 62.096 62.300 -0.206 0.000 1.038 192 V CB 0.754 32.487 31.823 -0.150 0.000 0.981 192 V HN 0.222 nan 8.190 nan 0.000 0.478 193 G N 5.011 113.241 108.800 -0.950 0.000 2.653 193 G HA2 0.524 4.484 3.960 -0.000 0.000 0.265 193 G HA3 0.524 4.484 3.960 -0.000 0.000 0.265 193 G C -0.526 173.717 174.900 -1.095 0.000 1.237 193 G CA -0.474 43.674 45.100 -1.586 0.000 0.946 193 G HN 0.644 nan 8.290 nan 0.000 0.522 194 I N 0.197 120.466 120.570 -0.502 0.000 2.531 194 I HA 0.193 4.363 4.170 -0.000 0.000 0.283 194 I C -0.715 175.566 176.117 0.272 0.000 1.083 194 I CA -0.324 60.965 61.300 -0.018 0.000 1.071 194 I CB 2.003 39.986 38.000 -0.028 0.000 1.210 194 I HN 0.225 nan 8.210 nan 0.000 0.450 195 L N 6.172 127.655 121.223 0.433 0.000 2.268 195 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 195 L C 0.303 177.254 176.870 0.135 0.000 1.064 195 L CA 0.151 55.137 54.840 0.245 0.000 0.824 195 L CB 0.898 43.069 42.059 0.187 0.000 1.202 195 L HN 0.616 nan 8.230 nan 0.000 0.433 196 S N 3.989 119.727 115.700 0.062 0.000 2.489 196 S HA 0.363 4.833 4.470 -0.000 0.000 0.291 196 S C -0.505 174.115 174.600 0.032 0.000 1.151 196 S CA -0.544 57.712 58.200 0.094 0.000 1.082 196 S CB 0.644 63.876 63.200 0.053 0.000 1.019 196 S HN 0.453 nan 8.310 nan 0.000 0.492 197 Y N 4.106 124.385 120.300 -0.036 0.000 2.517 197 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 197 Y C 1.418 177.279 175.900 -0.064 0.000 1.247 197 Y CA -0.134 57.932 58.100 -0.057 0.000 1.774 197 Y CB -0.836 37.594 38.460 -0.049 0.000 1.641 197 Y HN 0.878 nan 8.280 nan 0.000 0.457 198 A N 2.841 125.659 122.820 -0.003 0.000 1.845 198 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 198 A C 1.654 179.205 177.584 -0.055 0.000 1.195 198 A CA 1.237 53.246 52.037 -0.046 0.000 0.616 198 A CB -0.536 18.394 19.000 -0.117 0.000 0.832 198 A HN 0.601 nan 8.150 nan 0.000 0.443 199 A N -0.188 122.595 122.820 -0.062 0.000 3.079 199 A HA 0.492 4.812 4.320 -0.000 0.000 0.315 199 A C 0.093 177.593 177.584 -0.140 0.000 1.334 199 A CA -0.406 51.550 52.037 -0.135 0.000 1.048 199 A CB -0.402 18.579 19.000 -0.031 0.000 1.156 199 A HN 0.367 nan 8.150 nan 0.000 0.523 200 K N 1.672 122.009 120.400 -0.106 0.000 2.262 200 K HA 0.459 4.779 4.320 -0.000 0.000 0.282 200 K C -1.302 175.245 176.600 -0.088 0.000 1.066 200 K CA -0.247 56.038 56.287 -0.003 0.000 0.901 200 K CB 0.318 32.866 32.500 0.079 0.000 1.089 200 K HN 0.512 nan 8.250 nan 0.000 0.476 201 Y N 1.468 121.787 120.300 0.031 0.000 2.354 201 Y HA 0.334 4.883 4.550 -0.000 0.000 0.322 201 Y C 0.558 176.521 175.900 0.106 0.000 1.253 201 Y CA -0.785 57.343 58.100 0.047 0.000 1.272 201 Y CB 1.450 39.913 38.460 0.006 0.000 1.255 201 Y HN 0.607 nan 8.280 nan 0.000 0.500 202 A N 2.217 125.170 122.820 0.222 0.000 2.437 202 A HA 0.450 4.770 4.320 -0.000 0.000 0.303 202 A C 0.025 177.641 177.584 0.054 0.000 1.324 202 A CA 0.012 52.129 52.037 0.133 0.000 0.983 202 A CB -0.368 18.659 19.000 0.045 0.000 1.142 202 A HN 0.524 nan 8.150 nan 0.000 0.541 203 S N 0.856 116.450 115.700 -0.176 0.000 2.600 203 S HA 0.512 4.981 4.470 -0.000 0.000 0.300 203 S C 1.018 175.398 174.600 -0.366 0.000 1.087 203 S CA 0.058 58.092 58.200 -0.276 0.000 0.965 203 S CB 1.349 64.326 63.200 -0.371 0.000 1.089 203 S HN 1.122 nan 8.310 nan 0.000 0.496 204 S N 1.861 117.406 115.700 -0.258 0.000 2.710 204 S HA 0.233 4.703 4.470 -0.000 0.000 0.224 204 S C 0.467 174.848 174.600 -0.366 0.000 0.948 204 S CA -0.044 57.981 58.200 -0.291 0.000 0.949 204 S CB -0.639 62.382 63.200 -0.298 0.000 0.778 204 S HN 0.632 nan 8.310 nan 0.000 0.498 205 F N 0.017 119.803 119.950 -0.275 0.000 2.721 205 F HA 0.347 4.874 4.527 -0.000 0.000 0.301 205 F C 0.630 176.452 175.800 0.037 0.000 1.096 205 F CA -0.457 57.474 58.000 -0.115 0.000 1.308 205 F CB 0.166 39.118 39.000 -0.080 0.000 1.086 205 F HN 0.234 nan 8.300 nan 0.000 0.587 206 Y N -0.078 120.326 120.300 0.173 0.000 2.462 206 Y HA 0.279 4.829 4.550 -0.000 0.000 0.293 206 Y C 2.015 177.989 175.900 0.123 0.000 1.195 206 Y CA -0.640 57.529 58.100 0.116 0.000 1.276 206 Y CB -1.425 37.070 38.460 0.059 0.000 1.082 206 Y HN 0.022 nan 8.280 nan 0.000 0.514 207 G N 2.155 111.079 108.800 0.207 0.000 2.739 207 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 207 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 207 G C -0.439 174.537 174.900 0.127 0.000 1.298 207 G CA 0.801 45.976 45.100 0.125 0.000 0.804 207 G HN 0.258 nan 8.290 nan 0.000 0.623 208 P HA -0.036 nan 4.420 nan 0.000 0.223 208 P C 1.309 178.635 177.300 0.042 0.000 1.144 208 P CA 0.482 63.622 63.100 0.067 0.000 0.783 208 P CB -0.089 31.658 31.700 0.078 0.000 0.771 209 F N 0.178 120.099 119.950 -0.048 0.000 2.234 209 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 209 F C 2.430 178.116 175.800 -0.191 0.000 1.089 209 F CA 0.890 58.802 58.000 -0.146 0.000 1.343 209 F CB -0.051 38.888 39.000 -0.103 0.000 1.040 209 F HN -0.326 nan 8.300 nan 0.000 0.498 210 R N 0.985 121.478 120.500 -0.012 0.000 2.094 210 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 210 R C 2.291 178.471 176.300 -0.200 0.000 1.137 210 R CA 2.238 58.288 56.100 -0.084 0.000 0.943 210 R CB -0.771 29.540 30.300 0.018 0.000 0.850 210 R HN 0.521 nan 8.270 nan 0.000 0.433 211 D N -0.093 120.217 120.400 -0.151 0.000 2.178 211 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 211 D C 1.608 177.723 176.300 -0.309 0.000 0.974 211 D CA 1.397 55.326 54.000 -0.120 0.000 0.841 211 D CB -0.271 40.494 40.800 -0.060 0.000 0.953 211 D HN 0.304 nan 8.370 nan 0.000 0.478 212 A N 0.914 123.441 122.820 -0.489 0.000 1.884 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 212 A C 2.203 179.254 177.584 -0.888 0.000 1.197 212 A CA 2.344 53.956 52.037 -0.708 0.000 0.637 212 A CB -0.775 17.620 19.000 -1.008 0.000 0.827 212 A HN 0.353 nan 8.150 nan 0.000 0.450 213 L N -2.782 117.882 121.223 -0.932 0.000 2.628 213 L HA 0.297 4.637 4.340 -0.000 0.000 0.229 213 L C 0.079 176.697 176.870 -0.420 0.000 1.137 213 L CA -0.188 54.218 54.840 -0.723 0.000 0.909 213 L CB -0.943 40.701 42.059 -0.692 0.000 1.137 213 L HN 0.421 nan 8.230 nan 0.000 0.470 214 H N -0.286 118.612 119.070 -0.287 0.000 2.677 214 H HA -0.135 4.421 4.556 -0.000 0.000 0.321 214 H C 0.310 175.537 175.328 -0.167 0.000 1.171 214 H CA 0.311 56.244 56.048 -0.192 0.000 1.139 214 H CB -1.862 27.805 29.762 -0.158 0.000 1.515 214 H HN 0.596 nan 8.280 nan 0.000 0.423 215 S N -1.151 114.509 115.700 -0.066 0.000 2.565 215 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 215 S C 1.008 175.594 174.600 -0.023 0.000 1.309 215 S CA -0.486 57.683 58.200 -0.051 0.000 1.043 215 S CB 2.409 65.581 63.200 -0.045 0.000 0.939 215 S HN 0.700 nan 8.310 nan 0.000 0.504 216 A N 3.144 125.949 122.820 -0.024 0.000 2.547 216 A HA 0.372 4.692 4.320 -0.000 0.000 0.233 216 A C -2.248 175.345 177.584 0.015 0.000 1.067 216 A CA -0.914 51.108 52.037 -0.024 0.000 0.763 216 A CB -1.173 17.794 19.000 -0.053 0.000 1.007 216 A HN 0.679 nan 8.150 nan 0.000 0.506 217 P HA 0.023 nan 4.420 nan 0.000 0.261 217 P C 0.245 177.614 177.300 0.116 0.000 1.173 217 P CA 0.326 63.467 63.100 0.068 0.000 0.760 217 P CB 0.376 32.125 31.700 0.082 0.000 0.783 218 Q N 4.310 124.160 119.800 0.083 0.000 2.133 218 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 218 Q C 0.563 176.616 176.000 0.089 0.000 0.991 218 Q CA 0.892 56.713 55.803 0.031 0.000 0.867 218 Q CB -0.773 27.978 28.738 0.023 0.000 0.911 218 Q HN 0.513 nan 8.270 nan 0.000 0.417 219 F N 0.355 120.310 119.950 0.008 0.000 2.572 219 F HA -0.164 4.363 4.527 -0.000 0.000 0.282 219 F C 0.296 176.170 175.800 0.122 0.000 1.047 219 F CA 0.585 58.629 58.000 0.072 0.000 1.022 219 F CB -1.082 38.002 39.000 0.141 0.000 1.226 219 F HN 0.509 nan 8.300 nan 0.000 0.827 220 G N 3.387 112.087 108.800 -0.166 0.000 3.019 220 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 220 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 220 G C -0.325 174.603 174.900 0.047 0.000 1.056 220 G CA -0.574 44.437 45.100 -0.148 0.000 0.774 220 G HN 1.293 nan 8.290 nan 0.000 0.583 221 D N 1.552 121.966 120.400 0.023 0.000 2.341 221 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 221 D C 0.846 177.217 176.300 0.119 0.000 1.265 221 D CA 0.221 54.248 54.000 0.044 0.000 0.888 221 D CB 0.718 41.516 40.800 -0.003 0.000 1.192 221 D HN 0.588 nan 8.370 nan 0.000 0.462 222 K N -0.334 120.071 120.400 0.009 0.000 2.681 222 K HA 0.069 4.389 4.320 -0.000 0.000 0.211 222 K C 1.027 177.304 176.600 -0.539 0.000 1.075 222 K CA -0.167 55.964 56.287 -0.260 0.000 1.141 222 K CB 0.256 32.602 32.500 -0.256 0.000 0.896 222 K HN 0.400 nan 8.250 nan 0.000 0.470 223 S N 0.539 116.102 115.700 -0.228 0.000 2.607 223 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 223 S C 1.551 176.069 174.600 -0.137 0.000 0.969 223 S CA 0.779 58.884 58.200 -0.157 0.000 0.927 223 S CB -0.374 62.790 63.200 -0.059 0.000 0.772 223 S HN 0.370 nan 8.310 nan 0.000 0.533 224 T N -1.436 113.023 114.554 -0.157 0.000 3.100 224 T HA 0.168 4.518 4.350 -0.000 0.000 0.253 224 T C 1.146 175.922 174.700 0.126 0.000 1.118 224 T CA 0.507 62.616 62.100 0.014 0.000 1.058 224 T CB -0.480 68.447 68.868 0.099 0.000 0.953 224 T HN 0.771 nan 8.240 nan 0.000 0.515 225 Y N -0.768 119.541 120.300 0.014 0.000 2.728 225 Y HA 0.501 5.050 4.550 -0.000 0.000 0.267 225 Y C 0.766 176.673 175.900 0.010 0.000 1.169 225 Y CA -1.249 56.856 58.100 0.008 0.000 1.168 225 Y CB -0.130 38.333 38.460 0.006 0.000 1.370 225 Y HN 0.006 nan 8.280 nan 0.000 0.482 226 Q N 1.819 121.447 119.800 -0.286 0.000 2.421 226 Q HA 0.261 4.601 4.340 -0.000 0.000 0.255 226 Q C -0.452 175.503 176.000 -0.076 0.000 1.013 226 Q CA 0.009 55.737 55.803 -0.126 0.000 0.895 226 Q CB 0.961 29.616 28.738 -0.137 0.000 1.271 226 Q HN 0.314 nan 8.270 nan 0.000 0.460 227 M N 1.840 121.389 119.600 -0.085 0.000 2.250 227 M HA 0.080 4.560 4.480 -0.000 0.000 0.344 227 M C 0.163 176.536 176.300 0.121 0.000 1.150 227 M CA -0.428 54.809 55.300 -0.105 0.000 1.147 227 M CB 0.628 32.921 32.600 -0.511 0.000 1.498 227 M HN 0.518 nan 8.290 nan 0.000 0.461 228 N N 3.328 122.122 118.700 0.158 0.000 2.452 228 N HA 0.091 4.831 4.740 -0.000 0.000 0.266 228 N C -2.081 173.695 175.510 0.444 0.000 1.209 228 N CA -1.436 51.752 53.050 0.230 0.000 0.929 228 N CB 0.929 39.500 38.487 0.141 0.000 1.063 228 N HN 0.256 nan 8.380 nan 0.000 0.472 229 P HA -0.040 nan 4.420 nan 0.000 0.225 229 P C 0.441 177.788 177.300 0.078 0.000 1.148 229 P CA 0.818 64.061 63.100 0.237 0.000 0.779 229 P CB 0.194 31.990 31.700 0.160 0.000 0.780 230 A N -1.293 121.599 122.820 0.119 0.000 2.167 230 A HA -0.037 4.282 4.320 -0.000 0.000 0.214 230 A C 0.917 178.563 177.584 0.103 0.000 1.151 230 A CA 0.515 52.591 52.037 0.066 0.000 0.735 230 A CB -0.913 18.121 19.000 0.057 0.000 0.802 230 A HN 0.273 nan 8.150 nan 0.000 0.467 231 N N -1.028 117.799 118.700 0.211 0.000 2.443 231 N HA 0.404 5.144 4.740 -0.000 0.000 0.295 231 N C 0.166 175.843 175.510 0.279 0.000 1.076 231 N CA 0.011 53.192 53.050 0.219 0.000 0.919 231 N CB 1.419 40.034 38.487 0.213 0.000 1.176 231 N HN 0.104 nan 8.380 nan 0.000 0.487 232 T N -0.206 114.464 114.554 0.193 0.000 3.221 232 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 232 T C 1.281 176.083 174.700 0.170 0.000 0.988 232 T CA 0.019 62.239 62.100 0.199 0.000 1.163 232 T CB -0.002 68.950 68.868 0.140 0.000 1.098 232 T HN 0.313 nan 8.240 nan 0.000 0.422 233 E N 1.876 122.152 120.200 0.126 0.000 2.147 233 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 233 E C 1.985 178.650 176.600 0.108 0.000 1.005 233 E CA 1.244 57.707 56.400 0.106 0.000 0.810 233 E CB -0.264 29.483 29.700 0.080 0.000 0.736 233 E HN 0.607 nan 8.360 nan 0.000 0.460 234 E N -0.171 120.092 120.200 0.105 0.000 2.153 234 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 234 E C 1.853 178.497 176.600 0.072 0.000 0.988 234 E CA 0.903 57.350 56.400 0.079 0.000 0.811 234 E CB 0.000 29.741 29.700 0.068 0.000 0.746 234 E HN 0.223 nan 8.360 nan 0.000 0.466 235 A N 0.610 123.497 122.820 0.111 0.000 1.969 235 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 235 A C 2.070 179.728 177.584 0.123 0.000 1.169 235 A CA 1.200 53.298 52.037 0.102 0.000 0.635 235 A CB -0.255 18.870 19.000 0.208 0.000 0.810 235 A HN 0.228 nan 8.150 nan 0.000 0.445 236 M N -0.458 119.252 119.600 0.183 0.000 2.200 236 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 236 M C 2.005 178.452 176.300 0.245 0.000 1.066 236 M CA 1.330 56.806 55.300 0.293 0.000 1.127 236 M CB -1.122 31.618 32.600 0.233 0.000 1.379 236 M HN 0.392 nan 8.290 nan 0.000 0.420 237 K N 0.256 120.739 120.400 0.138 0.000 2.057 237 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 237 K C 1.915 178.548 176.600 0.053 0.000 1.049 237 K CA 1.117 57.460 56.287 0.094 0.000 0.931 237 K CB 0.164 32.703 32.500 0.065 0.000 0.714 237 K HN 0.246 nan 8.250 nan 0.000 0.440 238 E N 0.293 120.506 120.200 0.022 0.000 2.028 238 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 238 E C 2.184 178.738 176.600 -0.077 0.000 0.988 238 E CA 0.921 57.306 56.400 -0.026 0.000 0.799 238 E CB -0.357 29.314 29.700 -0.049 0.000 0.755 238 E HN 0.054 nan 8.360 nan 0.000 0.447 239 V N 1.651 121.477 119.914 -0.147 0.000 2.255 239 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 239 V C 2.582 178.437 176.094 -0.398 0.000 1.051 239 V CA 2.376 64.449 62.300 -0.379 0.000 1.018 239 V CB -0.738 30.635 31.823 -0.751 0.000 0.641 239 V HN 0.312 nan 8.190 nan 0.000 0.445 240 E N 0.569 120.631 120.200 -0.230 0.000 2.065 240 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 240 E C 2.072 178.679 176.600 0.011 0.000 1.016 240 E CA 2.105 58.545 56.400 0.066 0.000 0.818 240 E CB -0.535 29.348 29.700 0.305 0.000 0.749 240 E HN 0.540 nan 8.360 nan 0.000 0.453 241 L N 0.468 121.692 121.223 0.002 0.000 2.081 241 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 241 L C 2.219 179.075 176.870 -0.023 0.000 1.080 241 L CA 1.609 56.448 54.840 -0.001 0.000 0.754 241 L CB -0.430 41.629 42.059 -0.000 0.000 0.893 241 L HN 0.278 nan 8.230 nan 0.000 0.433 242 D N -0.143 120.221 120.400 -0.059 0.000 2.103 242 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 242 D C 2.297 178.564 176.300 -0.056 0.000 0.978 242 D CA 1.099 55.063 54.000 -0.060 0.000 0.829 242 D CB 0.016 40.764 40.800 -0.086 0.000 0.981 242 D HN 0.273 nan 8.370 nan 0.000 0.464 243 I N 0.522 121.041 120.570 -0.084 0.000 2.226 243 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 243 I C 2.294 178.409 176.117 -0.003 0.000 1.100 243 I CA 0.618 61.891 61.300 -0.045 0.000 1.374 243 I CB -0.144 37.831 38.000 -0.041 0.000 1.057 243 I HN -0.106 nan 8.210 nan 0.000 0.413 244 V N 0.495 120.414 119.914 0.008 0.000 2.594 244 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 244 V C 2.188 178.286 176.094 0.006 0.000 1.069 244 V CA 1.695 64.006 62.300 0.017 0.000 1.082 244 V CB -0.686 31.152 31.823 0.025 0.000 0.680 244 V HN 0.444 nan 8.190 nan 0.000 0.469 245 E N -0.512 119.686 120.200 -0.003 0.000 2.299 245 E HA 0.156 4.506 4.350 -0.000 0.000 0.193 245 E C 1.739 178.335 176.600 -0.007 0.000 0.998 245 E CA 0.725 57.121 56.400 -0.006 0.000 0.851 245 E CB 0.359 30.053 29.700 -0.010 0.000 0.795 245 E HN 0.650 nan 8.360 nan 0.000 0.492 246 G N 0.265 109.061 108.800 -0.007 0.000 2.370 246 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.174 246 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.174 246 G C 0.187 175.085 174.900 -0.003 0.000 1.002 246 G CA -0.262 44.835 45.100 -0.005 0.000 0.730 246 G HN 0.357 nan 8.290 nan 0.000 0.497 247 A N 0.829 123.647 122.820 -0.004 0.000 2.561 247 A HA 0.432 4.752 4.320 -0.000 0.000 0.251 247 A C 1.302 178.903 177.584 0.029 0.000 1.062 247 A CA 1.087 53.129 52.037 0.009 0.000 0.761 247 A CB 0.185 19.179 19.000 -0.010 0.000 0.986 247 A HN 0.270 nan 8.150 nan 0.000 0.510 248 D N 1.571 122.015 120.400 0.075 0.000 2.149 248 D HA 0.016 4.656 4.640 -0.000 0.000 0.201 248 D C 0.405 176.774 176.300 0.115 0.000 0.972 248 D CA 1.534 55.607 54.000 0.122 0.000 0.835 248 D CB 0.113 41.050 40.800 0.228 0.000 0.966 248 D HN 0.623 nan 8.370 nan 0.000 0.476 249 I N 0.166 120.804 120.570 0.114 0.000 2.769 249 I HA 0.192 4.362 4.170 -0.000 0.000 0.298 249 I C -0.608 175.489 176.117 -0.032 0.000 1.128 249 I CA -1.152 60.165 61.300 0.028 0.000 1.031 249 I CB 2.932 40.934 38.000 0.004 0.000 1.235 249 I HN -0.302 nan 8.210 nan 0.000 0.423 250 V N 2.807 122.668 119.914 -0.088 0.000 2.680 250 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 250 V C -0.593 175.400 176.094 -0.169 0.000 1.052 250 V CA -0.649 61.570 62.300 -0.134 0.000 0.908 250 V CB 1.760 33.475 31.823 -0.179 0.000 1.001 250 V HN 0.872 nan 8.190 nan 0.000 0.431 251 M N 4.632 124.103 119.600 -0.215 0.000 2.535 251 M HA 0.869 5.349 4.480 -0.000 0.000 0.314 251 M C -1.873 174.325 176.300 -0.169 0.000 1.153 251 M CA -0.507 54.626 55.300 -0.278 0.000 0.924 251 M CB 2.375 34.630 32.600 -0.576 0.000 1.710 251 M HN 0.563 nan 8.290 nan 0.000 0.451 252 V N 3.258 123.111 119.914 -0.102 0.000 2.581 252 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 252 V C -0.826 175.277 176.094 0.016 0.000 1.041 252 V CA -0.590 61.715 62.300 0.008 0.000 0.907 252 V CB 1.944 33.822 31.823 0.091 0.000 0.994 252 V HN 0.895 nan 8.190 nan 0.000 0.442 253 K N 5.837 126.269 120.400 0.052 0.000 2.565 253 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 253 K C -2.942 173.624 176.600 -0.057 0.000 0.956 253 K CA -1.349 54.970 56.287 0.053 0.000 0.809 253 K CB 2.894 35.477 32.500 0.139 0.000 1.267 253 K HN 0.339 nan 8.250 nan 0.000 0.438 254 P HA 0.272 nan 4.420 nan 0.000 0.318 254 P C -0.134 177.114 177.300 -0.087 0.000 1.309 254 P CA -0.197 62.842 63.100 -0.102 0.000 0.736 254 P CB 0.715 32.333 31.700 -0.137 0.000 1.440 255 G N -1.491 107.346 108.800 0.063 0.000 2.868 255 G HA2 0.025 3.985 3.960 -0.000 0.000 0.201 255 G HA3 0.025 3.985 3.960 -0.000 0.000 0.201 255 G C 1.375 176.359 174.900 0.141 0.000 1.130 255 G CA 0.025 45.204 45.100 0.132 0.000 0.777 255 G HN 0.327 nan 8.290 nan 0.000 0.680 256 L N 1.014 122.297 121.223 0.100 0.000 2.013 256 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 256 L C 2.727 179.611 176.870 0.023 0.000 1.073 256 L CA 1.827 56.705 54.840 0.064 0.000 0.753 256 L CB -0.170 41.926 42.059 0.061 0.000 0.890 256 L HN 0.320 nan 8.230 nan 0.000 0.432 257 A N -2.748 120.062 122.820 -0.017 0.000 2.415 257 A HA 0.040 4.360 4.320 -0.000 0.000 0.248 257 A C 0.270 177.697 177.584 -0.263 0.000 1.299 257 A CA -0.101 51.866 52.037 -0.117 0.000 0.899 257 A CB -0.227 18.672 19.000 -0.169 0.000 0.997 257 A HN 0.503 nan 8.150 nan 0.000 0.506 258 Y N -1.417 118.831 120.300 -0.087 0.000 2.715 258 Y HA 0.259 4.809 4.550 -0.000 0.000 0.255 258 Y C 1.138 177.042 175.900 0.007 0.000 1.139 258 Y CA -0.637 57.421 58.100 -0.069 0.000 1.151 258 Y CB 0.477 38.888 38.460 -0.082 0.000 1.201 258 Y HN 0.183 nan 8.280 nan 0.000 0.556 259 L N 1.107 122.393 121.223 0.104 0.000 2.265 259 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 259 L C 2.107 179.063 176.870 0.143 0.000 1.117 259 L CA 1.632 56.541 54.840 0.114 0.000 0.782 259 L CB -0.679 41.418 42.059 0.064 0.000 0.914 259 L HN 0.425 nan 8.230 nan 0.000 0.441 260 D N -1.017 119.442 120.400 0.099 0.000 2.183 260 D HA -0.192 4.448 4.640 -0.000 0.000 0.203 260 D C 1.948 178.374 176.300 0.210 0.000 0.969 260 D CA 0.843 54.922 54.000 0.132 0.000 0.842 260 D CB -0.135 40.696 40.800 0.052 0.000 0.957 260 D HN 0.224 nan 8.370 nan 0.000 0.484 261 I N 1.039 121.733 120.570 0.206 0.000 2.546 261 I HA -0.127 4.043 4.170 -0.000 0.000 0.255 261 I C 2.576 178.831 176.117 0.229 0.000 1.163 261 I CA 0.318 61.768 61.300 0.250 0.000 1.457 261 I CB -0.795 37.407 38.000 0.337 0.000 1.092 261 I HN -0.034 nan 8.210 nan 0.000 0.434 262 V N 0.332 120.376 119.914 0.218 0.000 2.283 262 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 262 V C 2.311 178.524 176.094 0.199 0.000 1.039 262 V CA 1.509 63.917 62.300 0.179 0.000 1.016 262 V CB -0.634 31.284 31.823 0.158 0.000 0.650 262 V HN 0.552 nan 8.190 nan 0.000 0.449 263 W N 1.364 122.704 121.300 0.066 0.000 2.321 263 W HA -0.211 4.449 4.660 -0.000 0.000 0.306 263 W C 2.541 179.101 176.519 0.067 0.000 1.217 263 W CA 1.919 59.297 57.345 0.054 0.000 1.257 263 W CB -0.253 29.230 29.460 0.038 0.000 1.145 263 W HN 0.192 nan 8.180 nan 0.000 0.509 264 R N -0.532 120.094 120.500 0.209 0.000 2.075 264 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 264 R C 2.264 178.613 176.300 0.081 0.000 1.126 264 R CA 2.207 58.380 56.100 0.121 0.000 0.963 264 R CB -0.839 29.581 30.300 0.200 0.000 0.858 264 R HN 0.060 nan 8.270 nan 0.000 0.435 265 T N 0.920 115.574 114.554 0.167 0.000 2.833 265 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 265 T C 1.651 176.463 174.700 0.186 0.000 1.054 265 T CA 1.175 63.450 62.100 0.292 0.000 1.135 265 T CB -0.052 68.916 68.868 0.167 0.000 0.869 265 T HN 0.026 nan 8.240 nan 0.000 0.466 266 K N 1.365 121.754 120.400 -0.018 0.000 2.026 266 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 266 K C 2.096 178.571 176.600 -0.207 0.000 1.048 266 K CA 1.181 57.390 56.287 -0.131 0.000 0.929 266 K CB -0.208 32.138 32.500 -0.257 0.000 0.713 266 K HN 0.104 nan 8.250 nan 0.000 0.439 267 E N -0.310 119.688 120.200 -0.337 0.000 2.427 267 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 267 E C 1.654 178.111 176.600 -0.239 0.000 1.028 267 E CA 0.504 56.695 56.400 -0.348 0.000 0.864 267 E CB 0.198 29.640 29.700 -0.431 0.000 0.813 267 E HN 0.221 nan 8.360 nan 0.000 0.514 268 R N -1.393 118.959 120.500 -0.247 0.000 2.310 268 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 268 R C 0.907 176.894 176.300 -0.522 0.000 0.891 268 R CA 0.197 56.020 56.100 -0.461 0.000 1.060 268 R CB 0.419 30.273 30.300 -0.743 0.000 1.188 268 R HN 0.072 nan 8.270 nan 0.000 0.607 269 F N 1.081 120.997 119.950 -0.057 0.000 2.740 269 F HA 0.107 4.634 4.527 -0.000 0.000 0.304 269 F C 0.016 175.794 175.800 -0.037 0.000 1.098 269 F CA 0.255 58.232 58.000 -0.037 0.000 1.258 269 F CB 0.310 39.292 39.000 -0.029 0.000 1.061 269 F HN 0.078 nan 8.300 nan 0.000 0.598 270 D N 0.409 120.867 120.400 0.096 0.000 2.702 270 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 270 D C -0.562 175.774 176.300 0.060 0.000 1.164 270 D CA 0.299 54.325 54.000 0.043 0.000 0.638 270 D CB -1.705 39.102 40.800 0.011 0.000 1.041 270 D HN 0.144 nan 8.370 nan 0.000 0.422 271 V N -0.664 119.299 119.914 0.081 0.000 2.815 271 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 271 V C -1.945 174.161 176.094 0.019 0.000 1.064 271 V CA -2.204 60.123 62.300 0.045 0.000 0.952 271 V CB 1.864 33.709 31.823 0.037 0.000 1.020 271 V HN 0.062 nan 8.190 nan 0.000 0.439 272 P HA 0.114 nan 4.420 nan 0.000 0.265 272 P C -1.201 176.081 177.300 -0.030 0.000 1.187 272 P CA 0.265 63.358 63.100 -0.011 0.000 0.766 272 P CB 0.400 32.093 31.700 -0.011 0.000 0.820 273 V N 2.775 122.667 119.914 -0.038 0.000 2.444 273 V HA 0.639 4.758 4.120 -0.000 0.000 0.294 273 V C 0.117 176.166 176.094 -0.075 0.000 1.022 273 V CA -0.493 61.775 62.300 -0.053 0.000 0.850 273 V CB 1.491 33.299 31.823 -0.025 0.000 0.992 273 V HN 0.709 nan 8.190 nan 0.000 0.426 274 A N 5.880 128.620 122.820 -0.133 0.000 2.330 274 A HA 0.969 5.289 4.320 -0.000 0.000 0.329 274 A C -0.837 176.620 177.584 -0.211 0.000 1.135 274 A CA -0.638 51.281 52.037 -0.196 0.000 0.817 274 A CB 1.490 20.291 19.000 -0.332 0.000 1.269 274 A HN 0.876 nan 8.150 nan 0.000 0.469 275 I N -0.644 119.800 120.570 -0.209 0.000 3.006 275 I HA 0.551 4.721 4.170 -0.000 0.000 0.306 275 I C -2.129 173.922 176.117 -0.110 0.000 1.250 275 I CA -0.832 60.397 61.300 -0.119 0.000 0.996 275 I CB 2.154 40.145 38.000 -0.015 0.000 1.261 275 I HN 0.752 nan 8.210 nan 0.000 0.442 276 Y N 4.460 124.704 120.300 -0.094 0.000 2.328 276 Y HA 0.346 4.896 4.550 -0.000 0.000 0.336 276 Y C -0.460 175.515 175.900 0.125 0.000 0.960 276 Y CA -0.565 57.534 58.100 -0.002 0.000 1.134 276 Y CB 0.768 39.220 38.460 -0.012 0.000 1.166 276 Y HN 0.558 nan 8.280 nan 0.000 0.464 277 H N 5.707 124.876 119.070 0.166 0.000 3.092 277 H HA 0.241 4.796 4.556 -0.000 0.000 0.263 277 H C -0.272 175.316 175.328 0.433 0.000 1.611 277 H CA -0.607 55.573 56.048 0.221 0.000 1.457 277 H CB -0.752 29.085 29.762 0.125 0.000 1.731 277 H HN 0.505 nan 8.280 nan 0.000 0.532 278 V N 1.642 121.802 119.914 0.409 0.000 3.376 278 V HA 0.030 4.150 4.120 -0.000 0.000 0.303 278 V C 1.517 177.857 176.094 0.409 0.000 1.100 278 V CA 0.302 62.862 62.300 0.434 0.000 1.126 278 V CB 0.720 32.758 31.823 0.358 0.000 1.085 278 V HN 0.753 nan 8.190 nan 0.000 0.480 279 S N 1.720 117.689 115.700 0.448 0.000 2.387 279 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 279 S C 1.871 176.652 174.600 0.301 0.000 1.035 279 S CA 1.371 59.767 58.200 0.326 0.000 1.014 279 S CB -1.349 62.010 63.200 0.264 0.000 0.836 279 S HN 1.483 nan 8.310 nan 0.000 0.466 280 G N 1.987 110.980 108.800 0.320 0.000 2.414 280 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 280 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 280 G C 1.341 176.419 174.900 0.295 0.000 1.188 280 G CA 0.751 46.047 45.100 0.327 0.000 0.783 280 G HN 0.666 nan 8.290 nan 0.000 0.537 281 E N -0.585 119.758 120.200 0.238 0.000 2.118 281 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 281 E C 2.080 178.688 176.600 0.015 0.000 0.992 281 E CA 1.178 57.636 56.400 0.096 0.000 0.804 281 E CB -0.307 29.378 29.700 -0.025 0.000 0.741 281 E HN 0.601 nan 8.360 nan 0.000 0.458 282 Y N 1.314 121.511 120.300 -0.171 0.000 2.130 282 Y HA -0.102 4.448 4.550 -0.000 0.000 0.287 282 Y C 2.377 178.286 175.900 0.015 0.000 1.124 282 Y CA 1.463 59.514 58.100 -0.083 0.000 1.118 282 Y CB -0.502 37.976 38.460 0.029 0.000 0.994 282 Y HN -0.009 nan 8.280 nan 0.000 0.497 283 A N 0.259 123.113 122.820 0.057 0.000 2.070 283 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 283 A C 2.328 179.873 177.584 -0.065 0.000 1.159 283 A CA 1.794 53.802 52.037 -0.049 0.000 0.656 283 A CB -0.842 18.205 19.000 0.078 0.000 0.800 283 A HN 0.679 nan 8.150 nan 0.000 0.453 284 M N -1.050 118.551 119.600 0.001 0.000 2.156 284 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 284 M C 1.917 178.210 176.300 -0.012 0.000 1.067 284 M CA 1.256 56.573 55.300 0.029 0.000 1.131 284 M CB -0.042 32.623 32.600 0.109 0.000 1.368 284 M HN 0.251 nan 8.290 nan 0.000 0.416 285 V N -0.099 119.783 119.914 -0.053 0.000 2.667 285 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 285 V C 2.079 178.094 176.094 -0.132 0.000 1.065 285 V CA 1.457 63.714 62.300 -0.072 0.000 1.083 285 V CB -0.564 31.208 31.823 -0.085 0.000 0.692 285 V HN 0.387 nan 8.190 nan 0.000 0.468 286 K N 0.584 120.853 120.400 -0.219 0.000 2.057 286 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 286 K C 2.187 178.700 176.600 -0.146 0.000 1.050 286 K CA 1.525 57.682 56.287 -0.217 0.000 0.935 286 K CB -0.462 31.854 32.500 -0.308 0.000 0.715 286 K HN 0.439 nan 8.250 nan 0.000 0.439 287 A N 0.283 123.028 122.820 -0.124 0.000 1.929 287 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 287 A C 2.254 179.734 177.584 -0.173 0.000 1.176 287 A CA 1.612 53.572 52.037 -0.130 0.000 0.628 287 A CB -0.724 18.224 19.000 -0.088 0.000 0.816 287 A HN 0.355 nan 8.150 nan 0.000 0.444 288 A N -0.122 122.643 122.820 -0.091 0.000 1.930 288 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 288 A C 2.436 179.956 177.584 -0.107 0.000 1.175 288 A CA 1.809 53.821 52.037 -0.041 0.000 0.627 288 A CB -0.832 18.244 19.000 0.127 0.000 0.815 288 A HN 0.955 nan 8.150 nan 0.000 0.443 289 A N -0.145 122.623 122.820 -0.087 0.000 1.930 289 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 289 A C 2.402 179.906 177.584 -0.132 0.000 1.175 289 A CA 1.680 53.672 52.037 -0.075 0.000 0.627 289 A CB -0.854 18.114 19.000 -0.054 0.000 0.815 289 A HN 1.032 nan 8.150 nan 0.000 0.443 290 A N -0.043 122.673 122.820 -0.173 0.000 2.125 290 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 290 A C 1.855 179.278 177.584 -0.270 0.000 1.156 290 A CA 1.492 53.420 52.037 -0.181 0.000 0.671 290 A CB -0.244 18.655 19.000 -0.167 0.000 0.794 290 A HN 0.496 nan 8.150 nan 0.000 0.459 291 K N -1.474 118.649 120.400 -0.461 0.000 2.374 291 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 291 K C 0.943 177.236 176.600 -0.512 0.000 1.023 291 K CA 0.613 56.475 56.287 -0.709 0.000 1.103 291 K CB 0.193 31.723 32.500 -1.618 0.000 0.848 291 K HN 0.712 nan 8.250 nan 0.000 0.528 292 G N 1.624 110.273 108.800 -0.252 0.000 2.160 292 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 292 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 292 G C 0.132 175.145 174.900 0.188 0.000 1.022 292 G CA -0.023 45.066 45.100 -0.019 0.000 0.741 292 G HN 0.291 nan 8.290 nan 0.000 0.508 293 W N -0.273 121.025 121.300 -0.003 0.000 3.077 293 W HA 0.533 5.193 4.660 -0.000 0.000 0.266 293 W C 1.266 177.784 176.519 -0.003 0.000 1.300 293 W CA 0.471 57.814 57.345 -0.003 0.000 1.586 293 W CB -0.355 29.102 29.460 -0.004 0.000 1.103 293 W HN 0.593 nan 8.180 nan 0.000 0.652 294 I N -4.025 116.659 120.570 0.189 0.000 3.229 294 I HA 0.347 4.517 4.170 -0.000 0.000 0.313 294 I C -0.962 175.192 176.117 0.061 0.000 1.317 294 I CA -1.057 60.309 61.300 0.109 0.000 0.940 294 I CB 1.583 39.641 38.000 0.097 0.000 1.315 294 I HN -0.448 nan 8.210 nan 0.000 0.484 295 D N 1.976 122.403 120.400 0.045 0.000 2.359 295 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 295 D C 0.715 177.024 176.300 0.016 0.000 1.118 295 D CA 0.165 54.184 54.000 0.033 0.000 0.844 295 D CB 1.439 42.260 40.800 0.036 0.000 1.059 295 D HN 0.747 nan 8.370 nan 0.000 0.493 296 E N 2.727 122.932 120.200 0.008 0.000 2.065 296 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 296 E C 0.483 177.071 176.600 -0.020 0.000 1.016 296 E CA 1.820 58.209 56.400 -0.020 0.000 0.818 296 E CB 0.368 30.076 29.700 0.013 0.000 0.749 296 E HN 0.595 nan 8.360 nan 0.000 0.453 297 D N -0.597 119.836 120.400 0.055 0.000 2.084 297 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 297 D C 2.162 178.497 176.300 0.059 0.000 0.985 297 D CA 1.074 55.137 54.000 0.104 0.000 0.826 297 D CB -0.170 40.701 40.800 0.119 0.000 0.978 297 D HN 0.003 nan 8.370 nan 0.000 0.456 298 R N 0.306 120.831 120.500 0.042 0.000 2.091 298 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 298 R C 2.211 178.521 176.300 0.017 0.000 1.136 298 R CA 0.735 56.855 56.100 0.033 0.000 0.959 298 R CB -0.391 29.927 30.300 0.031 0.000 0.856 298 R HN 0.087 nan 8.270 nan 0.000 0.437 299 V N 0.401 120.315 119.914 0.000 0.000 2.323 299 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 299 V C 2.300 178.374 176.094 -0.034 0.000 1.041 299 V CA 1.424 63.720 62.300 -0.007 0.000 1.025 299 V CB -0.313 31.509 31.823 -0.003 0.000 0.656 299 V HN 0.291 nan 8.190 nan 0.000 0.451 300 M N -1.196 118.337 119.600 -0.112 0.000 2.065 300 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 300 M C 2.305 178.561 176.300 -0.073 0.000 1.071 300 M CA 1.991 57.160 55.300 -0.218 0.000 1.109 300 M CB -0.963 31.157 32.600 -0.800 0.000 1.313 300 M HN 0.262 nan 8.290 nan 0.000 0.408 301 M N -0.223 119.389 119.600 0.019 0.000 2.065 301 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 301 M C 2.086 178.403 176.300 0.027 0.000 1.069 301 M CA 1.728 57.074 55.300 0.077 0.000 1.110 301 M CB -1.546 31.116 32.600 0.105 0.000 1.328 301 M HN 0.383 nan 8.290 nan 0.000 0.405 302 E N 0.642 120.853 120.200 0.018 0.000 2.070 302 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 302 E C 1.774 178.372 176.600 -0.002 0.000 1.004 302 E CA 2.445 58.852 56.400 0.011 0.000 0.805 302 E CB 0.024 29.732 29.700 0.013 0.000 0.744 302 E HN 0.557 nan 8.360 nan 0.000 0.451 303 S N 0.696 116.388 115.700 -0.013 0.000 2.442 303 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 303 S C 2.041 176.597 174.600 -0.073 0.000 1.007 303 S CA 0.972 59.156 58.200 -0.026 0.000 0.965 303 S CB -0.334 62.865 63.200 -0.002 0.000 0.773 303 S HN 0.289 nan 8.310 nan 0.000 0.504 304 L N 0.507 121.681 121.223 -0.081 0.000 2.131 304 L HA 0.093 4.433 4.340 -0.000 0.000 0.206 304 L C 2.564 179.421 176.870 -0.022 0.000 1.087 304 L CA 0.805 55.601 54.840 -0.075 0.000 0.767 304 L CB -0.537 41.501 42.059 -0.036 0.000 0.917 304 L HN 0.308 nan 8.230 nan 0.000 0.441 305 L N -0.382 120.839 121.223 -0.003 0.000 2.012 305 L HA -0.316 4.024 4.340 -0.000 0.000 0.210 305 L C 2.742 179.620 176.870 0.014 0.000 1.073 305 L CA 1.608 56.455 54.840 0.011 0.000 0.748 305 L CB -0.218 41.849 42.059 0.014 0.000 0.891 305 L HN 0.447 nan 8.230 nan 0.000 0.431 306 C N -0.449 118.855 119.300 0.007 0.000 2.413 306 C HA -0.238 4.221 4.460 -0.000 0.000 0.276 306 C C 2.722 177.730 174.990 0.030 0.000 1.248 306 C CA 0.999 60.026 59.018 0.014 0.000 1.742 306 C CB -0.814 26.930 27.740 0.007 0.000 2.017 306 C HN 0.541 nan 8.230 nan 0.000 0.481 307 M N 0.268 119.879 119.600 0.019 0.000 2.213 307 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 307 M C 2.219 178.548 176.300 0.048 0.000 1.062 307 M CA 1.477 56.796 55.300 0.032 0.000 1.105 307 M CB -0.303 32.298 32.600 0.001 0.000 1.385 307 M HN 0.186 nan 8.290 nan 0.000 0.417 308 K N 0.030 120.453 120.400 0.038 0.000 2.103 308 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 308 K C 1.899 178.547 176.600 0.079 0.000 1.052 308 K CA 1.162 57.477 56.287 0.047 0.000 0.945 308 K CB -0.495 32.025 32.500 0.032 0.000 0.722 308 K HN 0.361 nan 8.250 nan 0.000 0.443 309 R N 0.437 120.986 120.500 0.081 0.000 2.189 309 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 309 R C 1.657 178.078 176.300 0.203 0.000 1.074 309 R CA 1.043 57.209 56.100 0.111 0.000 0.991 309 R CB 0.025 30.359 30.300 0.057 0.000 0.883 309 R HN 0.061 nan 8.270 nan 0.000 0.457 310 A N -0.369 122.567 122.820 0.192 0.000 2.123 310 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 310 A C 1.509 179.313 177.584 0.367 0.000 1.152 310 A CA 1.030 53.252 52.037 0.308 0.000 0.728 310 A CB 0.062 19.180 19.000 0.196 0.000 0.814 310 A HN 0.569 nan 8.150 nan 0.000 0.464 311 G N -2.492 106.430 108.800 0.204 0.000 2.318 311 G HA2 0.232 4.192 3.960 -0.000 0.000 0.172 311 G HA3 0.232 4.192 3.960 -0.000 0.000 0.172 311 G C 0.448 175.375 174.900 0.045 0.000 1.002 311 G CA 0.017 45.173 45.100 0.094 0.000 0.697 311 G HN 1.394 nan 8.290 nan 0.000 0.483 312 A N 0.467 123.319 122.820 0.054 0.000 2.531 312 A HA 0.490 4.810 4.320 -0.000 0.000 0.236 312 A C 1.051 178.640 177.584 0.008 0.000 1.062 312 A CA 1.253 53.302 52.037 0.020 0.000 0.760 312 A CB 0.247 19.258 19.000 0.018 0.000 0.995 312 A HN 0.239 nan 8.150 nan 0.000 0.501 313 D N 0.614 121.008 120.400 -0.010 0.000 2.431 313 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 313 D C 0.429 176.721 176.300 -0.012 0.000 0.980 313 D CA 0.908 54.901 54.000 -0.011 0.000 0.912 313 D CB 0.229 41.017 40.800 -0.019 0.000 1.056 313 D HN 0.580 nan 8.370 nan 0.000 0.494 314 I N 1.080 121.640 120.570 -0.017 0.000 2.648 314 I HA 0.418 4.587 4.170 -0.000 0.000 0.304 314 I C -0.490 175.639 176.117 0.019 0.000 1.009 314 I CA -0.778 60.527 61.300 0.009 0.000 1.114 314 I CB 2.557 40.574 38.000 0.029 0.000 1.293 314 I HN -0.277 nan 8.210 nan 0.000 0.449 315 I N 4.263 124.875 120.570 0.071 0.000 2.531 315 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 315 I C -1.097 175.089 176.117 0.115 0.000 1.083 315 I CA -0.367 60.965 61.300 0.054 0.000 1.071 315 I CB 1.500 39.502 38.000 0.005 0.000 1.210 315 I HN 0.274 nan 8.210 nan 0.000 0.450 316 F N 4.119 123.862 119.950 -0.344 0.000 2.468 316 F HA 0.313 4.840 4.527 -0.000 0.000 0.356 316 F C 0.919 176.344 175.800 -0.626 0.000 1.167 316 F CA -0.220 57.426 58.000 -0.590 0.000 1.135 316 F CB 0.460 38.827 39.000 -1.054 0.000 1.197 316 F HN 0.272 nan 8.300 nan 0.000 0.569 317 T N 3.522 117.900 114.554 -0.292 0.000 2.921 317 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 317 T C 0.475 175.030 174.700 -0.242 0.000 1.013 317 T CA -0.343 61.664 62.100 -0.154 0.000 0.990 317 T CB 0.535 69.466 68.868 0.105 0.000 1.023 317 T HN 0.326 nan 8.240 nan 0.000 0.447 318 Y N 2.707 122.946 120.300 -0.101 0.000 2.616 318 Y HA 0.095 4.645 4.550 -0.000 0.000 0.296 318 Y C 1.443 177.348 175.900 0.008 0.000 1.154 318 Y CA 0.410 58.306 58.100 -0.341 0.000 1.325 318 Y CB -0.237 37.735 38.460 -0.813 0.000 1.007 318 Y HN 0.746 nan 8.280 nan 0.000 0.542 319 Y N -0.159 120.280 120.300 0.231 0.000 2.466 319 Y HA 0.287 4.837 4.550 -0.000 0.000 0.272 319 Y C 2.134 178.192 175.900 0.262 0.000 1.169 319 Y CA -0.404 57.903 58.100 0.345 0.000 1.285 319 Y CB -0.360 38.341 38.460 0.401 0.000 1.078 319 Y HN 0.084 nan 8.280 nan 0.000 0.523 320 A N 0.492 123.482 122.820 0.283 0.000 1.915 320 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 320 A C 2.258 179.883 177.584 0.068 0.000 1.198 320 A CA 2.380 54.539 52.037 0.204 0.000 0.647 320 A CB -0.583 18.610 19.000 0.322 0.000 0.825 320 A HN 0.470 nan 8.150 nan 0.000 0.456 321 K N -1.115 119.324 120.400 0.064 0.000 2.103 321 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 321 K C 1.810 178.304 176.600 -0.176 0.000 1.052 321 K CA 1.373 57.565 56.287 -0.158 0.000 0.945 321 K CB -0.059 32.283 32.500 -0.262 0.000 0.722 321 K HN 0.285 nan 8.250 nan 0.000 0.443 322 E N 0.267 120.293 120.200 -0.291 0.000 2.152 322 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 322 E C 1.751 178.104 176.600 -0.411 0.000 0.983 322 E CA 1.089 57.200 56.400 -0.482 0.000 0.818 322 E CB -0.110 28.970 29.700 -1.032 0.000 0.758 322 E HN 0.436 nan 8.360 nan 0.000 0.467 323 A N 0.661 123.285 122.820 -0.327 0.000 2.016 323 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 323 A C 2.272 179.830 177.584 -0.043 0.000 1.162 323 A CA 1.390 53.391 52.037 -0.059 0.000 0.662 323 A CB -0.224 18.832 19.000 0.094 0.000 0.812 323 A HN 0.224 nan 8.150 nan 0.000 0.450 324 A N 0.160 122.935 122.820 -0.077 0.000 1.970 324 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 324 A C 2.040 179.582 177.584 -0.071 0.000 1.170 324 A CA 1.506 53.500 52.037 -0.072 0.000 0.645 324 A CB -0.297 18.645 19.000 -0.097 0.000 0.816 324 A HN 0.504 nan 8.150 nan 0.000 0.447 325 K N -0.093 120.258 120.400 -0.082 0.000 2.097 325 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 325 K C 1.953 178.532 176.600 -0.036 0.000 1.050 325 K CA 1.488 57.738 56.287 -0.062 0.000 0.938 325 K CB -0.120 32.340 32.500 -0.066 0.000 0.718 325 K HN 0.336 nan 8.250 nan 0.000 0.442 326 K N 0.589 120.973 120.400 -0.026 0.000 2.283 326 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 326 K C 1.461 178.064 176.600 0.006 0.000 1.048 326 K CA 0.790 57.081 56.287 0.007 0.000 0.948 326 K CB 0.163 32.689 32.500 0.043 0.000 0.742 326 K HN 0.070 nan 8.250 nan 0.000 0.458 327 L N -0.226 120.993 121.223 -0.007 0.000 2.616 327 L HA 0.136 4.476 4.340 -0.000 0.000 0.229 327 L C 1.153 178.010 176.870 -0.021 0.000 1.110 327 L CA -0.227 54.608 54.840 -0.008 0.000 0.884 327 L CB 0.047 42.100 42.059 -0.009 0.000 1.115 327 L HN 0.007 nan 8.230 nan 0.000 0.481 328 R N 0.000 120.483 120.500 -0.028 0.000 2.786 328 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 328 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 328 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 328 R HN 0.000 nan 8.270 nan 0.000 0.535