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 3jzd_1_D DATA FIRST_RESID 4 DATA SEQUENCE SQPFIYEAHA ARVVFGAGSS SQVAAEVERL GAKRALVLCT PNQQAEAERI DATA SEQUENCE ADLLGPLSAG VYAGAVXHVP IESARDATAR AREAGADCAV AVGGGSTTGL DATA SEQUENCE GKAIALETGX PIVAIPTTYA GSEVTPVYGL TEAGTKRTGR DPRVLPRTVI DATA SEQUENCE YDPALTVGLP RGLSVTSALN AIAHAAEGLY ARDANPVXSL XAEEGIRALA DATA SEQUENCE AGIPAVFNDP ADLDARSQCL YGAWLCGTVL GGVGXALHHK LCHTLGGSFN DATA SEQUENCE LPHAETHTIV LPHALAYNAA AVPEAXARIR RATGAGEQSA AATLFDLAQR DATA SEQUENCE HGAPVALRDI GXREEDLDRA ADIALASPYW NPRPIEREPI RALLQAAYEG DATA SEQUENCE VRPD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.643 174.600 0.072 0.000 1.055 4 S CA 0.000 58.236 58.200 0.059 0.000 1.107 4 S CB 0.000 63.224 63.200 0.039 0.000 0.593 5 Q N 1.267 121.121 119.800 0.090 0.000 2.318 5 Q HA 0.734 5.074 4.340 -0.000 0.000 0.222 5 Q C -2.552 173.532 176.000 0.140 0.000 1.003 5 Q CA -1.007 54.850 55.803 0.090 0.000 0.936 5 Q CB -0.956 27.829 28.738 0.078 0.000 1.204 5 Q HN 0.557 nan 8.270 nan 0.000 0.524 6 P HA 0.565 nan 4.420 nan 0.000 0.276 6 P C -0.820 176.561 177.300 0.134 0.000 1.244 6 P CA -0.442 62.671 63.100 0.023 0.000 0.801 6 P CB 0.242 31.924 31.700 -0.030 0.000 1.006 7 F N -1.656 118.291 119.950 -0.006 0.000 2.741 7 F HA 0.675 5.202 4.527 -0.000 0.000 0.313 7 F C -1.598 174.209 175.800 0.012 0.000 1.153 7 F CA -1.348 56.652 58.000 -0.001 0.000 0.931 7 F CB 0.850 39.854 39.000 0.008 0.000 1.335 7 F HN 0.048 nan 8.300 nan 0.000 0.460 8 I N 2.023 122.752 120.570 0.264 0.000 2.436 8 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 8 I C -1.709 174.617 176.117 0.348 0.000 1.010 8 I CA -0.914 60.496 61.300 0.183 0.000 1.098 8 I CB 2.121 40.159 38.000 0.064 0.000 1.266 8 I HN 0.745 nan 8.210 nan 0.000 0.434 9 Y N 6.242 126.669 120.300 0.211 0.000 2.393 9 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 9 Y C -0.872 175.050 175.900 0.036 0.000 0.988 9 Y CA -0.399 57.786 58.100 0.141 0.000 1.078 9 Y CB 1.479 40.066 38.460 0.212 0.000 1.203 9 Y HN 0.515 nan 8.280 nan 0.000 0.453 10 E N 3.972 123.766 120.200 -0.676 0.000 2.293 10 E HA 0.745 5.095 4.350 -0.000 0.000 0.270 10 E C -1.530 174.482 176.600 -0.979 0.000 0.879 10 E CA -1.319 54.696 56.400 -0.642 0.000 0.756 10 E CB 2.075 31.565 29.700 -0.351 0.000 1.208 10 E HN 0.733 nan 8.360 nan 0.000 0.428 11 A N 2.929 125.364 122.820 -0.641 0.000 2.342 11 A HA 0.505 4.825 4.320 -0.000 0.000 0.323 11 A C -0.900 176.510 177.584 -0.290 0.000 1.125 11 A CA -0.741 51.041 52.037 -0.424 0.000 0.785 11 A CB 0.690 19.644 19.000 -0.077 0.000 1.221 11 A HN 0.579 nan 8.150 nan 0.000 0.463 12 H N 1.007 120.051 119.070 -0.043 0.000 2.505 12 H HA 0.500 5.056 4.556 -0.000 0.000 0.351 12 H C 0.834 176.183 175.328 0.036 0.000 1.151 12 H CA 0.414 56.461 56.048 -0.001 0.000 1.339 12 H CB 1.469 31.238 29.762 0.012 0.000 1.483 12 H HN 0.849 nan 8.280 nan 0.000 0.558 13 A N 1.103 124.025 122.820 0.170 0.000 2.498 13 A HA 0.512 4.831 4.320 -0.000 0.000 0.239 13 A C 0.067 177.734 177.584 0.138 0.000 1.068 13 A CA 0.460 52.572 52.037 0.124 0.000 0.766 13 A CB -0.107 18.945 19.000 0.088 0.000 1.003 13 A HN 0.824 nan 8.150 nan 0.000 0.497 14 A N 1.797 124.695 122.820 0.130 0.000 2.594 14 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 14 A C -0.411 177.236 177.584 0.105 0.000 1.071 14 A CA -0.608 51.510 52.037 0.134 0.000 0.685 14 A CB 1.216 20.346 19.000 0.216 0.000 1.285 14 A HN 1.122 nan 8.150 nan 0.000 0.405 15 R N 1.217 121.756 120.500 0.065 0.000 2.502 15 R HA 0.630 4.970 4.340 -0.000 0.000 0.298 15 R C -2.249 174.043 176.300 -0.013 0.000 1.018 15 R CA -0.284 55.837 56.100 0.036 0.000 0.899 15 R CB 1.783 32.092 30.300 0.016 0.000 1.181 15 R HN 0.554 nan 8.270 nan 0.000 0.444 16 V N 5.280 125.177 119.914 -0.028 0.000 2.443 16 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 16 V C -0.481 175.574 176.094 -0.066 0.000 1.021 16 V CA -0.799 61.419 62.300 -0.137 0.000 0.848 16 V CB 1.844 33.444 31.823 -0.371 0.000 0.998 16 V HN 0.504 nan 8.190 nan 0.000 0.424 17 V N 5.946 125.827 119.914 -0.055 0.000 2.350 17 V HA 0.468 4.588 4.120 -0.000 0.000 0.276 17 V C -0.623 175.511 176.094 0.065 0.000 1.028 17 V CA -0.366 61.937 62.300 0.005 0.000 0.860 17 V CB 1.203 33.008 31.823 -0.030 0.000 0.990 17 V HN 0.690 nan 8.190 nan 0.000 0.453 18 F N 3.656 123.596 119.950 -0.018 0.000 2.493 18 F HA 0.896 5.423 4.527 -0.000 0.000 0.329 18 F C 0.344 176.164 175.800 0.034 0.000 1.126 18 F CA 0.125 58.145 58.000 0.033 0.000 0.937 18 F CB 1.897 40.900 39.000 0.006 0.000 1.146 18 F HN 0.727 nan 8.300 nan 0.000 0.442 19 G N 3.028 111.659 108.800 -0.281 0.000 2.329 19 G HA2 0.482 4.442 3.960 -0.000 0.000 0.308 19 G HA3 0.482 4.442 3.960 -0.000 0.000 0.308 19 G C -1.510 173.306 174.900 -0.139 0.000 1.587 19 G CA -0.533 44.512 45.100 -0.092 0.000 0.978 19 G HN 1.084 nan 8.290 nan 0.000 0.685 20 A N -0.131 122.646 122.820 -0.072 0.000 2.573 20 A HA 0.559 4.879 4.320 -0.000 0.000 0.250 20 A C 1.894 179.456 177.584 -0.037 0.000 1.049 20 A CA 2.339 54.346 52.037 -0.049 0.000 0.767 20 A CB -0.371 18.623 19.000 -0.010 0.000 0.965 20 A HN 2.939 nan 8.150 nan 0.000 0.514 21 G N 1.610 110.383 108.800 -0.044 0.000 2.176 21 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 21 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 21 G C 1.251 176.128 174.900 -0.038 0.000 0.979 21 G CA 1.018 46.099 45.100 -0.033 0.000 0.641 21 G HN 2.048 nan 8.290 nan 0.000 0.530 22 S N 0.757 116.424 115.700 -0.055 0.000 2.419 22 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 22 S C 2.562 177.129 174.600 -0.055 0.000 1.016 22 S CA 1.940 60.107 58.200 -0.054 0.000 0.974 22 S CB -0.580 62.575 63.200 -0.076 0.000 0.786 22 S HN 1.715 nan 8.310 nan 0.000 0.492 23 S N 2.708 118.372 115.700 -0.059 0.000 2.442 23 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 23 S C 1.951 176.526 174.600 -0.041 0.000 1.007 23 S CA 1.143 59.310 58.200 -0.054 0.000 0.965 23 S CB -1.151 62.018 63.200 -0.053 0.000 0.773 23 S HN 0.824 nan 8.310 nan 0.000 0.504 24 S N 1.392 117.072 115.700 -0.034 0.000 2.507 24 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 24 S C 1.490 176.076 174.600 -0.024 0.000 0.988 24 S CA 0.515 58.700 58.200 -0.025 0.000 0.944 24 S CB -0.609 62.579 63.200 -0.020 0.000 0.762 24 S HN 0.735 nan 8.310 nan 0.000 0.526 25 Q N 0.302 120.085 119.800 -0.027 0.000 2.246 25 Q HA 0.307 4.647 4.340 -0.000 0.000 0.202 25 Q C 1.675 177.658 176.000 -0.028 0.000 0.883 25 Q CA 0.031 55.820 55.803 -0.024 0.000 0.952 25 Q CB 0.204 28.929 28.738 -0.021 0.000 1.078 25 Q HN 0.472 nan 8.270 nan 0.000 0.493 26 V N 0.720 120.614 119.914 -0.033 0.000 2.407 26 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 26 V C 2.055 178.132 176.094 -0.028 0.000 1.055 26 V CA 2.209 64.487 62.300 -0.036 0.000 1.049 26 V CB -0.343 31.457 31.823 -0.039 0.000 0.662 26 V HN 0.472 nan 8.190 nan 0.000 0.455 27 A N 0.062 122.869 122.820 -0.023 0.000 1.865 27 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 27 A C 2.495 180.069 177.584 -0.017 0.000 1.191 27 A CA 2.416 54.442 52.037 -0.018 0.000 0.623 27 A CB -1.279 17.712 19.000 -0.015 0.000 0.826 27 A HN 0.878 nan 8.150 nan 0.000 0.444 28 A N -0.505 122.305 122.820 -0.016 0.000 1.917 28 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 28 A C 1.930 179.505 177.584 -0.015 0.000 1.182 28 A CA 1.869 53.899 52.037 -0.013 0.000 0.633 28 A CB -0.488 18.505 19.000 -0.011 0.000 0.819 28 A HN 0.512 nan 8.150 nan 0.000 0.448 29 E N -0.318 119.870 120.200 -0.021 0.000 2.150 29 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 29 E C 2.185 178.771 176.600 -0.024 0.000 0.985 29 E CA 1.121 57.506 56.400 -0.024 0.000 0.814 29 E CB -0.486 29.193 29.700 -0.035 0.000 0.752 29 E HN 0.420 nan 8.360 nan 0.000 0.466 30 V N 1.469 121.368 119.914 -0.024 0.000 2.307 30 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 30 V C 2.218 178.301 176.094 -0.018 0.000 1.045 30 V CA 1.681 63.968 62.300 -0.023 0.000 1.024 30 V CB -0.381 31.428 31.823 -0.023 0.000 0.651 30 V HN 0.221 nan 8.190 nan 0.000 0.449 31 E N -0.150 120.041 120.200 -0.015 0.000 2.058 31 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 31 E C 2.429 179.023 176.600 -0.010 0.000 0.997 31 E CA 1.467 57.860 56.400 -0.012 0.000 0.801 31 E CB -0.229 29.465 29.700 -0.010 0.000 0.746 31 E HN 0.400 nan 8.360 nan 0.000 0.450 32 R N 0.669 121.163 120.500 -0.010 0.000 2.139 32 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 32 R C 1.963 178.259 176.300 -0.007 0.000 1.145 32 R CA 1.007 57.103 56.100 -0.007 0.000 0.976 32 R CB -0.097 30.199 30.300 -0.007 0.000 0.866 32 R HN 0.179 nan 8.270 nan 0.000 0.449 33 L N -0.683 120.534 121.223 -0.010 0.000 2.554 33 L HA 0.185 4.525 4.340 -0.000 0.000 0.226 33 L C 1.121 177.985 176.870 -0.010 0.000 1.137 33 L CA 0.506 55.340 54.840 -0.010 0.000 0.863 33 L CB 0.268 42.318 42.059 -0.015 0.000 0.985 33 L HN 0.534 nan 8.230 nan 0.000 0.451 34 G N 0.449 109.243 108.800 -0.009 0.000 2.160 34 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 34 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 34 G C 0.211 175.104 174.900 -0.011 0.000 1.022 34 G CA 0.060 45.155 45.100 -0.009 0.000 0.741 34 G HN 0.484 nan 8.290 nan 0.000 0.508 35 A N -0.733 122.079 122.820 -0.013 0.000 2.310 35 A HA 0.767 5.087 4.320 -0.000 0.000 0.299 35 A C 0.925 178.501 177.584 -0.014 0.000 1.147 35 A CA 0.491 52.519 52.037 -0.015 0.000 0.818 35 A CB 1.052 20.041 19.000 -0.018 0.000 1.096 35 A HN 0.697 nan 8.150 nan 0.000 0.495 36 K N 0.862 121.254 120.400 -0.013 0.000 2.373 36 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 36 K C 0.252 176.845 176.600 -0.012 0.000 1.054 36 K CA 0.426 56.706 56.287 -0.012 0.000 1.065 36 K CB 0.626 33.120 32.500 -0.010 0.000 0.886 36 K HN 0.732 nan 8.250 nan 0.000 0.546 37 R N 0.665 121.157 120.500 -0.014 0.000 2.680 37 R HA 0.461 4.801 4.340 -0.000 0.000 0.278 37 R C -1.279 175.011 176.300 -0.015 0.000 1.582 37 R CA -0.206 55.886 56.100 -0.013 0.000 1.177 37 R CB 1.785 32.077 30.300 -0.013 0.000 1.232 37 R HN 0.233 nan 8.270 nan 0.000 0.528 38 A N 3.201 126.013 122.820 -0.014 0.000 2.260 38 A HA 0.362 4.682 4.320 -0.000 0.000 0.308 38 A C -0.579 176.998 177.584 -0.011 0.000 1.254 38 A CA -0.525 51.502 52.037 -0.016 0.000 0.874 38 A CB 0.466 19.455 19.000 -0.018 0.000 1.153 38 A HN 0.554 nan 8.150 nan 0.000 0.527 39 L N 4.324 125.541 121.223 -0.011 0.000 2.319 39 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 39 L C -0.220 176.655 176.870 0.009 0.000 1.099 39 L CA 0.244 55.086 54.840 0.002 0.000 0.828 39 L CB 1.192 43.248 42.059 -0.005 0.000 1.150 39 L HN 0.444 nan 8.230 nan 0.000 0.442 40 V N 6.598 126.525 119.914 0.021 0.000 2.465 40 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 40 V C 0.240 176.366 176.094 0.053 0.000 1.045 40 V CA -0.532 61.780 62.300 0.020 0.000 0.938 40 V CB 1.187 33.014 31.823 0.007 0.000 0.986 40 V HN 0.575 nan 8.190 nan 0.000 0.467 41 L N 5.229 126.481 121.223 0.047 0.000 2.334 41 L HA 0.894 5.234 4.340 -0.000 0.000 0.276 41 L C -0.259 176.638 176.870 0.045 0.000 1.014 41 L CA -0.411 54.481 54.840 0.087 0.000 0.815 41 L CB 1.812 43.917 42.059 0.077 0.000 1.268 41 L HN 0.939 nan 8.230 nan 0.000 0.428 42 C N -1.064 118.261 119.300 0.043 0.000 3.306 42 C HA 0.675 5.135 4.460 -0.000 0.000 0.335 42 C C 0.302 175.279 174.990 -0.022 0.000 1.382 42 C CA -0.672 58.345 59.018 -0.001 0.000 1.254 42 C CB 1.265 28.992 27.740 -0.021 0.000 1.555 42 C HN 0.924 nan 8.230 nan 0.000 0.463 43 T N -1.797 112.739 114.554 -0.031 0.000 2.816 43 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 43 T C -1.831 172.832 174.700 -0.062 0.000 0.993 43 T CA -0.732 61.342 62.100 -0.044 0.000 0.994 43 T CB 0.596 69.443 68.868 -0.035 0.000 1.025 43 T HN 0.590 nan 8.240 nan 0.000 0.529 44 P HA -0.006 nan 4.420 nan 0.000 0.218 44 P C 1.348 178.618 177.300 -0.049 0.000 1.149 44 P CA 0.659 63.718 63.100 -0.068 0.000 0.817 44 P CB -0.029 31.633 31.700 -0.063 0.000 0.785 45 N N -0.601 118.074 118.700 -0.040 0.000 2.453 45 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 45 N C 0.950 176.440 175.510 -0.033 0.000 1.041 45 N CA 0.966 53.997 53.050 -0.033 0.000 0.900 45 N CB -0.196 38.274 38.487 -0.028 0.000 0.961 45 N HN 0.383 nan 8.380 nan 0.000 0.443 46 Q N -0.042 119.736 119.800 -0.036 0.000 2.182 46 Q HA 0.215 4.555 4.340 -0.000 0.000 0.270 46 Q C 0.792 176.771 176.000 -0.035 0.000 0.861 46 Q CA -0.212 55.571 55.803 -0.034 0.000 1.098 46 Q CB 0.664 29.381 28.738 -0.034 0.000 1.188 46 Q HN 0.310 nan 8.270 nan 0.000 0.464 47 Q N 0.197 119.974 119.800 -0.038 0.000 2.167 47 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 47 Q C 2.004 177.985 176.000 -0.031 0.000 0.970 47 Q CA 1.276 57.056 55.803 -0.039 0.000 0.855 47 Q CB 0.037 28.748 28.738 -0.044 0.000 0.911 47 Q HN 0.449 nan 8.270 nan 0.000 0.438 48 A N 1.530 124.333 122.820 -0.028 0.000 1.883 48 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 48 A C 1.855 179.424 177.584 -0.023 0.000 1.186 48 A CA 1.795 53.817 52.037 -0.024 0.000 0.624 48 A CB -0.425 18.562 19.000 -0.022 0.000 0.822 48 A HN 0.276 nan 8.150 nan 0.000 0.444 49 E N 0.078 120.263 120.200 -0.025 0.000 2.110 49 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 49 E C 2.166 178.751 176.600 -0.025 0.000 0.988 49 E CA 1.248 57.633 56.400 -0.026 0.000 0.804 49 E CB -0.400 29.283 29.700 -0.028 0.000 0.745 49 E HN 0.603 nan 8.360 nan 0.000 0.458 50 A N 1.193 123.998 122.820 -0.024 0.000 1.898 50 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 50 A C 1.967 179.540 177.584 -0.018 0.000 1.181 50 A CA 1.192 53.217 52.037 -0.021 0.000 0.620 50 A CB -0.270 18.718 19.000 -0.020 0.000 0.819 50 A HN 0.048 nan 8.150 nan 0.000 0.442 51 E N 0.160 120.348 120.200 -0.020 0.000 2.077 51 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 51 E C 2.196 178.786 176.600 -0.017 0.000 0.989 51 E CA 1.031 57.420 56.400 -0.017 0.000 0.800 51 E CB -0.357 29.332 29.700 -0.018 0.000 0.746 51 E HN 0.606 nan 8.360 nan 0.000 0.452 52 R N 0.279 120.768 120.500 -0.018 0.000 2.081 52 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 52 R C 2.413 178.701 176.300 -0.019 0.000 1.131 52 R CA 0.975 57.064 56.100 -0.018 0.000 0.960 52 R CB -0.220 30.069 30.300 -0.020 0.000 0.856 52 R HN 0.153 nan 8.270 nan 0.000 0.436 53 I N 0.769 121.326 120.570 -0.021 0.000 2.286 53 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 53 I C 2.506 178.612 176.117 -0.018 0.000 1.115 53 I CA 1.198 62.484 61.300 -0.022 0.000 1.392 53 I CB -1.353 36.631 38.000 -0.025 0.000 1.065 53 I HN 0.153 nan 8.210 nan 0.000 0.418 54 A N 0.819 123.631 122.820 -0.015 0.000 1.908 54 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 54 A C 1.998 179.575 177.584 -0.012 0.000 1.181 54 A CA 1.979 54.010 52.037 -0.011 0.000 0.627 54 A CB -0.560 18.435 19.000 -0.008 0.000 0.818 54 A HN 0.360 nan 8.150 nan 0.000 0.445 55 D N 0.118 120.510 120.400 -0.013 0.000 2.097 55 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 55 D C 1.972 178.264 176.300 -0.013 0.000 0.984 55 D CA 1.105 55.098 54.000 -0.012 0.000 0.826 55 D CB -0.466 40.327 40.800 -0.012 0.000 0.973 55 D HN 0.444 nan 8.370 nan 0.000 0.460 56 L N 0.413 121.627 121.223 -0.015 0.000 2.079 56 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 56 L C 2.559 179.420 176.870 -0.015 0.000 1.081 56 L CA 0.697 55.528 54.840 -0.016 0.000 0.752 56 L CB -0.347 41.700 42.059 -0.019 0.000 0.896 56 L HN 0.037 nan 8.230 nan 0.000 0.433 57 L N -1.045 120.169 121.223 -0.015 0.000 2.141 57 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 57 L C 2.016 178.879 176.870 -0.012 0.000 1.094 57 L CA 0.820 55.651 54.840 -0.014 0.000 0.763 57 L CB -1.005 41.045 42.059 -0.014 0.000 0.908 57 L HN 0.492 nan 8.230 nan 0.000 0.437 58 G N 0.687 109.481 108.800 -0.011 0.000 2.698 58 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.337 58 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.337 58 G C -1.037 173.858 174.900 -0.008 0.000 1.196 58 G CA 0.566 45.661 45.100 -0.009 0.000 0.965 58 G HN 0.308 nan 8.290 nan 0.000 0.550 59 P HA 0.114 nan 4.420 nan 0.000 0.223 59 P C 2.014 179.310 177.300 -0.008 0.000 1.151 59 P CA 1.190 64.286 63.100 -0.007 0.000 0.787 59 P CB -0.151 31.545 31.700 -0.007 0.000 0.788 60 L N -0.924 120.294 121.223 -0.009 0.000 2.552 60 L HA 0.064 4.404 4.340 -0.000 0.000 0.227 60 L C 1.415 178.279 176.870 -0.010 0.000 1.146 60 L CA 0.133 54.967 54.840 -0.010 0.000 0.858 60 L CB -0.490 41.562 42.059 -0.012 0.000 0.969 60 L HN -0.050 nan 8.230 nan 0.000 0.451 61 S N 0.141 115.836 115.700 -0.009 0.000 2.548 61 S HA 0.416 4.886 4.470 -0.000 0.000 0.277 61 S C 0.795 175.392 174.600 -0.005 0.000 1.315 61 S CA -0.103 58.092 58.200 -0.007 0.000 1.050 61 S CB 1.463 64.659 63.200 -0.006 0.000 0.918 61 S HN 0.252 nan 8.310 nan 0.000 0.497 62 A N 3.751 126.569 122.820 -0.003 0.000 2.500 62 A HA 0.652 4.972 4.320 -0.000 0.000 0.267 62 A C 1.066 178.655 177.584 0.008 0.000 1.290 62 A CA 0.297 52.334 52.037 0.000 0.000 0.928 62 A CB -1.055 17.943 19.000 -0.004 0.000 1.066 62 A HN 1.870 nan 8.150 nan 0.000 0.516 63 G N -1.427 107.379 108.800 0.009 0.000 2.582 63 G HA2 0.081 4.041 3.960 -0.000 0.000 0.222 63 G HA3 0.081 4.041 3.960 -0.000 0.000 0.222 63 G C -0.740 174.176 174.900 0.025 0.000 1.311 63 G CA -0.377 44.732 45.100 0.015 0.000 0.915 63 G HN 1.006 nan 8.290 nan 0.000 0.528 64 V N 0.200 120.134 119.914 0.033 0.000 2.577 64 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 64 V C -0.757 175.384 176.094 0.078 0.000 1.042 64 V CA -0.557 61.769 62.300 0.042 0.000 0.872 64 V CB 1.805 33.632 31.823 0.006 0.000 0.998 64 V HN 1.045 nan 8.190 nan 0.000 0.423 65 Y N 3.858 124.146 120.300 -0.019 0.000 2.385 65 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 65 Y C 0.641 176.530 175.900 -0.018 0.000 0.965 65 Y CA -0.515 57.575 58.100 -0.018 0.000 1.180 65 Y CB 1.405 39.854 38.460 -0.018 0.000 1.139 65 Y HN 0.696 nan 8.280 nan 0.000 0.502 66 A N 4.341 126.872 122.820 -0.481 0.000 2.797 66 A HA 0.357 4.677 4.320 -0.000 0.000 0.287 66 A C 1.145 178.466 177.584 -0.438 0.000 1.369 66 A CA 0.313 52.147 52.037 -0.338 0.000 0.968 66 A CB -0.837 18.044 19.000 -0.198 0.000 1.069 66 A HN 0.994 nan 8.150 nan 0.000 0.571 67 G N -0.296 108.060 108.800 -0.739 0.000 3.936 67 G HA2 0.452 4.412 3.960 -0.000 0.000 0.296 67 G HA3 0.452 4.412 3.960 -0.000 0.000 0.296 67 G C 0.451 175.365 174.900 0.023 0.000 1.121 67 G CA 0.524 45.400 45.100 -0.373 0.000 0.899 67 G HN 0.727 nan 8.290 nan 0.000 0.542 68 A N 0.204 123.046 122.820 0.038 0.000 2.450 68 A HA 0.671 4.991 4.320 -0.000 0.000 0.255 68 A C -0.028 177.569 177.584 0.022 0.000 1.096 68 A CA 0.098 52.176 52.037 0.068 0.000 0.778 68 A CB 0.874 19.900 19.000 0.043 0.000 1.031 68 A HN 0.314 nan 8.150 nan 0.000 0.494 72 V N 1.308 121.278 119.914 0.093 0.000 5.843 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.164 72 V C -2.296 173.846 176.094 0.080 0.000 0.715 72 V CA 0.300 62.647 62.300 0.078 0.000 0.516 72 V CB -1.443 30.427 31.823 0.079 0.000 0.318 72 V HN 0.226 nan 8.190 nan 0.000 0.397 73 P HA 0.033 nan 4.420 nan 0.000 0.261 73 P C 1.172 178.501 177.300 0.048 0.000 1.173 73 P CA 0.109 63.245 63.100 0.059 0.000 0.760 73 P CB 0.569 32.301 31.700 0.054 0.000 0.783 74 I N 3.997 124.591 120.570 0.041 0.000 2.335 74 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 74 I C 1.664 177.792 176.117 0.020 0.000 1.129 74 I CA 1.721 63.038 61.300 0.029 0.000 1.402 74 I CB -0.600 37.416 38.000 0.027 0.000 1.069 74 I HN 0.232 nan 8.210 nan 0.000 0.424 75 E N 0.015 120.231 120.200 0.026 0.000 2.077 75 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 75 E C 2.355 178.978 176.600 0.038 0.000 0.989 75 E CA 1.324 57.740 56.400 0.027 0.000 0.800 75 E CB -0.602 29.116 29.700 0.030 0.000 0.746 75 E HN 0.649 nan 8.360 nan 0.000 0.452 76 S N 0.194 115.926 115.700 0.053 0.000 2.368 76 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 76 S C 2.319 176.936 174.600 0.029 0.000 1.029 76 S CA 0.866 59.118 58.200 0.088 0.000 0.988 76 S CB -0.490 62.775 63.200 0.107 0.000 0.838 76 S HN 0.564 nan 8.310 nan 0.000 0.462 77 A N 2.332 125.155 122.820 0.004 0.000 1.892 77 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 77 A C 2.168 179.707 177.584 -0.076 0.000 1.188 77 A CA 1.584 53.597 52.037 -0.040 0.000 0.631 77 A CB -0.558 18.430 19.000 -0.021 0.000 0.822 77 A HN 0.435 nan 8.150 nan 0.000 0.447 78 R N -0.922 119.550 120.500 -0.047 0.000 2.081 78 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 78 R C 2.046 178.302 176.300 -0.074 0.000 1.131 78 R CA 1.478 57.547 56.100 -0.053 0.000 0.960 78 R CB -0.516 29.768 30.300 -0.026 0.000 0.856 78 R HN 0.632 nan 8.270 nan 0.000 0.436 79 D N 0.603 120.970 120.400 -0.054 0.000 2.104 79 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 79 D C 1.797 177.953 176.300 -0.240 0.000 0.994 79 D CA 1.672 55.642 54.000 -0.050 0.000 0.830 79 D CB -0.048 40.802 40.800 0.083 0.000 0.959 79 D HN 0.215 nan 8.370 nan 0.000 0.452 80 A N -0.747 121.776 122.820 -0.495 0.000 1.930 80 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 80 A C 2.330 179.648 177.584 -0.443 0.000 1.175 80 A CA 2.125 53.600 52.037 -0.936 0.000 0.627 80 A CB -0.893 17.527 19.000 -0.967 0.000 0.815 80 A HN 0.338 nan 8.150 nan 0.000 0.443 81 T N 0.171 114.567 114.554 -0.263 0.000 2.915 81 T HA 0.079 4.429 4.350 -0.000 0.000 0.269 81 T C 2.119 176.741 174.700 -0.129 0.000 1.071 81 T CA 1.231 63.231 62.100 -0.166 0.000 1.132 81 T CB -0.277 68.518 68.868 -0.122 0.000 0.878 81 T HN 0.570 nan 8.240 nan 0.000 0.479 82 A N 1.900 124.647 122.820 -0.123 0.000 1.872 82 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 82 A C 2.279 179.819 177.584 -0.073 0.000 1.187 82 A CA 1.554 53.545 52.037 -0.077 0.000 0.614 82 A CB -0.503 18.466 19.000 -0.052 0.000 0.826 82 A HN 0.306 nan 8.150 nan 0.000 0.442 83 R N 0.368 120.805 120.500 -0.104 0.000 2.083 83 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 83 R C 2.161 178.422 176.300 -0.065 0.000 1.137 83 R CA 2.096 58.158 56.100 -0.064 0.000 0.951 83 R CB -0.945 29.314 30.300 -0.068 0.000 0.851 83 R HN 0.408 nan 8.270 nan 0.000 0.434 84 A N 0.661 123.414 122.820 -0.111 0.000 1.849 84 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 84 A C 2.272 179.823 177.584 -0.055 0.000 1.202 84 A CA 2.100 54.087 52.037 -0.083 0.000 0.629 84 A CB -0.698 18.240 19.000 -0.104 0.000 0.834 84 A HN 0.446 nan 8.150 nan 0.000 0.447 85 R N -0.089 120.376 120.500 -0.058 0.000 2.080 85 R HA -0.191 4.148 4.340 -0.000 0.000 0.236 85 R C 2.320 178.602 176.300 -0.030 0.000 1.137 85 R CA 1.775 57.850 56.100 -0.042 0.000 0.943 85 R CB -0.530 29.744 30.300 -0.043 0.000 0.846 85 R HN 0.906 nan 8.270 nan 0.000 0.431 86 E N 0.472 120.656 120.200 -0.027 0.000 2.265 86 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 86 E C 1.547 178.140 176.600 -0.012 0.000 0.996 86 E CA 1.250 57.640 56.400 -0.016 0.000 0.832 86 E CB -0.067 29.628 29.700 -0.009 0.000 0.756 86 E HN 0.357 nan 8.360 nan 0.000 0.491 87 A N 1.151 123.962 122.820 -0.014 0.000 2.178 87 A HA 0.318 4.638 4.320 -0.000 0.000 0.211 87 A C 1.897 179.473 177.584 -0.013 0.000 1.157 87 A CA 0.640 52.671 52.037 -0.010 0.000 0.780 87 A CB -0.396 18.600 19.000 -0.007 0.000 0.828 87 A HN 0.511 nan 8.150 nan 0.000 0.476 88 G N -1.157 107.632 108.800 -0.018 0.000 2.198 88 G HA2 0.073 4.033 3.960 -0.000 0.000 0.257 88 G HA3 0.073 4.033 3.960 -0.000 0.000 0.257 88 G C 0.354 175.242 174.900 -0.021 0.000 1.042 88 G CA 0.394 45.483 45.100 -0.019 0.000 0.791 88 G HN 1.571 nan 8.290 nan 0.000 0.502 89 A N 0.444 123.249 122.820 -0.025 0.000 2.492 89 A HA 0.522 4.842 4.320 -0.000 0.000 0.254 89 A C 1.155 178.721 177.584 -0.030 0.000 1.091 89 A CA 0.758 52.779 52.037 -0.027 0.000 0.768 89 A CB 0.317 19.297 19.000 -0.033 0.000 1.028 89 A HN 0.835 nan 8.150 nan 0.000 0.498 90 D N 0.247 120.632 120.400 -0.026 0.000 2.479 90 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 90 D C -0.204 176.080 176.300 -0.028 0.000 1.177 90 D CA -0.133 53.851 54.000 -0.026 0.000 0.830 90 D CB -0.188 40.599 40.800 -0.021 0.000 1.014 90 D HN 0.430 nan 8.370 nan 0.000 0.503 91 C N 0.368 119.651 119.300 -0.029 0.000 3.199 91 C HA 0.782 5.242 4.460 -0.000 0.000 0.392 91 C C -1.597 173.374 174.990 -0.032 0.000 1.050 91 C CA -0.342 58.657 59.018 -0.030 0.000 1.222 91 C CB 0.763 28.487 27.740 -0.026 0.000 1.595 91 C HN 0.438 nan 8.230 nan 0.000 0.560 92 A N 4.205 127.004 122.820 -0.035 0.000 2.342 92 A HA 0.817 5.137 4.320 -0.000 0.000 0.323 92 A C -1.109 176.455 177.584 -0.032 0.000 1.125 92 A CA -0.394 51.623 52.037 -0.033 0.000 0.785 92 A CB 1.381 20.357 19.000 -0.041 0.000 1.221 92 A HN 1.211 nan 8.150 nan 0.000 0.463 93 V N 2.300 122.198 119.914 -0.026 0.000 2.334 93 V HA 0.569 4.689 4.120 -0.000 0.000 0.281 93 V C 0.488 176.567 176.094 -0.025 0.000 1.016 93 V CA -0.313 61.968 62.300 -0.031 0.000 0.832 93 V CB 1.126 32.931 31.823 -0.030 0.000 0.999 93 V HN 1.116 nan 8.190 nan 0.000 0.439 94 A N 5.544 128.345 122.820 -0.033 0.000 2.269 94 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 94 A C -0.405 177.158 177.584 -0.034 0.000 1.266 94 A CA -0.367 51.655 52.037 -0.024 0.000 0.894 94 A CB 0.621 19.605 19.000 -0.026 0.000 1.147 94 A HN 0.723 nan 8.150 nan 0.000 0.537 95 V N 2.666 122.564 119.914 -0.026 0.000 2.350 95 V HA 0.831 4.951 4.120 -0.000 0.000 0.285 95 V C 0.668 176.744 176.094 -0.030 0.000 1.014 95 V CA 0.460 62.740 62.300 -0.034 0.000 0.831 95 V CB 0.114 31.919 31.823 -0.032 0.000 1.000 95 V HN 1.630 nan 8.190 nan 0.000 0.433 96 G N 3.277 112.057 108.800 -0.034 0.000 2.356 96 G HA2 0.497 4.457 3.960 -0.000 0.000 0.266 96 G HA3 0.497 4.457 3.960 -0.000 0.000 0.266 96 G C -0.224 174.656 174.900 -0.034 0.000 1.312 96 G CA -0.021 45.059 45.100 -0.034 0.000 0.922 96 G HN 0.958 nan 8.290 nan 0.000 0.480 97 G N -1.174 107.604 108.800 -0.037 0.000 2.568 97 G HA2 0.581 4.541 3.960 -0.000 0.000 0.293 97 G HA3 0.581 4.541 3.960 -0.000 0.000 0.293 97 G C 1.487 176.372 174.900 -0.025 0.000 1.347 97 G CA 0.591 45.671 45.100 -0.033 0.000 1.039 97 G HN 1.774 nan 8.290 nan 0.000 0.523 98 G N -0.097 108.690 108.800 -0.022 0.000 2.556 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 98 G C 2.044 176.914 174.900 -0.051 0.000 1.156 98 G CA 1.850 46.930 45.100 -0.032 0.000 0.766 98 G HN 0.557 nan 8.290 nan 0.000 0.583 99 S N 0.036 115.690 115.700 -0.077 0.000 2.370 99 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 99 S C 2.516 177.102 174.600 -0.024 0.000 1.033 99 S CA 1.864 60.023 58.200 -0.068 0.000 1.011 99 S CB -0.436 62.712 63.200 -0.087 0.000 0.852 99 S HN 0.538 nan 8.310 nan 0.000 0.457 100 T N 1.528 116.071 114.554 -0.018 0.000 2.851 100 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 100 T C 2.078 176.778 174.700 -0.001 0.000 1.043 100 T CA 1.436 63.536 62.100 -0.001 0.000 1.140 100 T CB -0.645 68.220 68.868 -0.005 0.000 0.872 100 T HN 0.392 nan 8.240 nan 0.000 0.446 101 T N 1.557 116.106 114.554 -0.008 0.000 2.684 101 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 101 T C 2.318 177.021 174.700 0.005 0.000 1.036 101 T CA 1.422 63.519 62.100 -0.006 0.000 1.148 101 T CB -0.963 67.905 68.868 -0.000 0.000 0.863 101 T HN 0.519 nan 8.240 nan 0.000 0.436 102 G N 1.511 110.317 108.800 0.010 0.000 2.469 102 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 102 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 102 G C 1.509 176.424 174.900 0.026 0.000 1.150 102 G CA 0.962 46.080 45.100 0.030 0.000 0.763 102 G HN 0.422 nan 8.290 nan 0.000 0.561 103 L N 1.625 122.858 121.223 0.017 0.000 2.093 103 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 103 L C 2.783 179.642 176.870 -0.019 0.000 1.085 103 L CA 2.238 57.084 54.840 0.010 0.000 0.755 103 L CB -1.046 41.037 42.059 0.040 0.000 0.904 103 L HN 0.165 nan 8.230 nan 0.000 0.435 104 G N -0.785 108.007 108.800 -0.015 0.000 2.418 104 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 104 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 104 G C 1.699 176.574 174.900 -0.041 0.000 1.158 104 G CA 0.781 45.862 45.100 -0.031 0.000 0.771 104 G HN 0.400 nan 8.290 nan 0.000 0.545 105 K N 0.573 120.958 120.400 -0.024 0.000 2.057 105 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 105 K C 2.982 179.530 176.600 -0.087 0.000 1.049 105 K CA 0.947 57.216 56.287 -0.031 0.000 0.931 105 K CB -0.267 32.252 32.500 0.033 0.000 0.714 105 K HN 0.259 nan 8.250 nan 0.000 0.440 106 A N 1.756 124.535 122.820 -0.068 0.000 1.873 106 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 106 A C 2.165 179.673 177.584 -0.128 0.000 1.193 106 A CA 1.685 53.657 52.037 -0.107 0.000 0.629 106 A CB -0.791 18.178 19.000 -0.052 0.000 0.826 106 A HN 0.208 nan 8.150 nan 0.000 0.447 107 I N -0.263 120.245 120.570 -0.104 0.000 2.163 107 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 107 I C 2.975 179.030 176.117 -0.103 0.000 1.085 107 I CA 1.226 62.462 61.300 -0.106 0.000 1.347 107 I CB -0.414 37.524 38.000 -0.103 0.000 1.044 107 I HN 0.365 nan 8.210 nan 0.000 0.408 108 A N 0.547 123.309 122.820 -0.097 0.000 1.940 108 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 108 A C 2.260 179.775 177.584 -0.113 0.000 1.176 108 A CA 1.557 53.540 52.037 -0.090 0.000 0.631 108 A CB -0.790 18.165 19.000 -0.076 0.000 0.814 108 A HN 0.398 nan 8.150 nan 0.000 0.446 109 L N -0.394 120.729 121.223 -0.167 0.000 2.083 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 109 L C 2.028 178.800 176.870 -0.164 0.000 1.083 109 L CA 2.171 56.876 54.840 -0.226 0.000 0.752 109 L CB -0.411 41.391 42.059 -0.428 0.000 0.899 109 L HN 0.352 nan 8.230 nan 0.000 0.433 110 E N -1.153 118.964 120.200 -0.137 0.000 2.250 110 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 110 E C 2.008 178.561 176.600 -0.079 0.000 0.986 110 E CA 1.379 57.718 56.400 -0.102 0.000 0.849 110 E CB -0.094 29.549 29.700 -0.094 0.000 0.797 110 E HN 0.707 nan 8.360 nan 0.000 0.482 111 T N -2.834 111.674 114.554 -0.078 0.000 3.000 111 T HA 0.389 4.739 4.350 -0.000 0.000 0.248 111 T C 1.133 175.800 174.700 -0.054 0.000 1.034 111 T CA 0.466 62.529 62.100 -0.062 0.000 1.060 111 T CB 0.617 69.447 68.868 -0.062 0.000 0.983 111 T HN 0.250 nan 8.240 nan 0.000 0.482 115 I N 0.595 121.141 120.570 -0.039 0.000 2.433 115 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 115 I C -0.254 175.834 176.117 -0.049 0.000 1.001 115 I CA -1.166 60.108 61.300 -0.043 0.000 1.119 115 I CB 2.358 40.332 38.000 -0.044 0.000 1.289 115 I HN 0.026 nan 8.210 nan 0.000 0.438 116 V N 5.529 125.411 119.914 -0.053 0.000 2.370 116 V HA 0.568 4.688 4.120 -0.000 0.000 0.283 116 V C 0.362 176.407 176.094 -0.080 0.000 1.023 116 V CA -0.546 61.714 62.300 -0.068 0.000 0.857 116 V CB 1.378 33.164 31.823 -0.062 0.000 0.985 116 V HN 0.817 nan 8.190 nan 0.000 0.443 117 A N 6.559 129.313 122.820 -0.110 0.000 2.274 117 A HA 0.817 5.137 4.320 -0.000 0.000 0.309 117 A C -0.317 177.160 177.584 -0.177 0.000 1.226 117 A CA -0.420 51.541 52.037 -0.125 0.000 0.853 117 A CB 0.318 19.240 19.000 -0.130 0.000 1.146 117 A HN 0.806 nan 8.150 nan 0.000 0.518 118 I N 4.352 124.840 120.570 -0.136 0.000 2.621 118 I HA 0.231 4.401 4.170 -0.000 0.000 0.276 118 I C -2.582 173.476 176.117 -0.099 0.000 1.118 118 I CA -1.810 59.407 61.300 -0.138 0.000 1.159 118 I CB 1.324 39.268 38.000 -0.095 0.000 1.357 118 I HN 0.353 nan 8.210 nan 0.000 0.513 119 P HA 0.151 nan 4.420 nan 0.000 0.275 119 P C 0.727 178.037 177.300 0.016 0.000 1.227 119 P CA -0.021 63.071 63.100 -0.014 0.000 0.781 119 P CB 0.884 32.626 31.700 0.070 0.000 0.906 120 T N -2.338 112.203 114.554 -0.021 0.000 3.145 120 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 120 T C 0.408 175.012 174.700 -0.160 0.000 1.003 120 T CA 0.006 62.069 62.100 -0.062 0.000 0.901 120 T CB -0.585 68.248 68.868 -0.058 0.000 1.112 120 T HN 0.509 nan 8.240 nan 0.000 0.535 121 T N -1.462 112.984 114.554 -0.180 0.000 2.669 121 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 121 T C -0.611 173.905 174.700 -0.306 0.000 1.019 121 T CA -0.742 61.129 62.100 -0.383 0.000 1.039 121 T CB 0.896 69.651 68.868 -0.188 0.000 1.374 121 T HN -0.053 nan 8.240 nan 0.000 0.523 122 Y N -0.233 120.128 120.300 0.102 0.000 2.607 122 Y HA 0.634 5.184 4.550 -0.000 0.000 0.266 122 Y C 2.260 178.247 175.900 0.145 0.000 1.178 122 Y CA -0.650 57.519 58.100 0.116 0.000 1.226 122 Y CB -0.928 37.576 38.460 0.072 0.000 1.144 122 Y HN 0.828 nan 8.280 nan 0.000 0.528 123 A N 0.574 123.531 122.820 0.229 0.000 1.940 123 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 123 A C 2.401 180.185 177.584 0.332 0.000 1.176 123 A CA 1.790 53.980 52.037 0.255 0.000 0.631 123 A CB -1.108 17.983 19.000 0.153 0.000 0.814 123 A HN 0.789 nan 8.150 nan 0.000 0.446 124 G N -1.722 107.244 108.800 0.277 0.000 2.159 124 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 124 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 124 G C 1.193 176.187 174.900 0.156 0.000 0.977 124 G CA 1.325 46.579 45.100 0.257 0.000 0.652 124 G HN 1.185 nan 8.290 nan 0.000 0.531 125 S N 0.800 116.568 115.700 0.114 0.000 2.419 125 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 125 S C 2.331 176.964 174.600 0.055 0.000 1.019 125 S CA 1.851 60.087 58.200 0.060 0.000 0.982 125 S CB -0.282 62.943 63.200 0.042 0.000 0.789 125 S HN 0.800 nan 8.310 nan 0.000 0.490 126 E N 1.170 121.415 120.200 0.076 0.000 2.331 126 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 126 E C 1.419 178.053 176.600 0.057 0.000 1.008 126 E CA 1.483 57.907 56.400 0.040 0.000 0.843 126 E CB -0.618 29.083 29.700 0.001 0.000 0.761 126 E HN 0.650 nan 8.360 nan 0.000 0.507 127 V N -0.976 119.005 119.914 0.112 0.000 2.988 127 V HA 0.322 4.442 4.120 -0.000 0.000 0.356 127 V C 0.324 176.446 176.094 0.047 0.000 1.380 127 V CA -0.029 62.344 62.300 0.123 0.000 1.184 127 V CB -0.234 31.755 31.823 0.276 0.000 1.204 127 V HN 0.215 nan 8.190 nan 0.000 0.530 128 T N -1.766 112.785 114.554 -0.004 0.000 2.885 128 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 128 T C -2.239 172.407 174.700 -0.089 0.000 1.019 128 T CA -1.861 60.209 62.100 -0.050 0.000 1.010 128 T CB 2.354 71.199 68.868 -0.038 0.000 1.022 128 T HN 0.158 nan 8.240 nan 0.000 0.466 129 P HA 0.236 nan 4.420 nan 0.000 0.256 129 P C -0.219 177.084 177.300 0.004 0.000 1.384 129 P CA -0.243 62.799 63.100 -0.097 0.000 0.879 129 P CB 0.023 31.627 31.700 -0.160 0.000 1.403 130 V N 1.833 121.742 119.914 -0.009 0.000 2.481 130 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 130 V C 0.011 176.123 176.094 0.030 0.000 1.042 130 V CA -0.572 61.703 62.300 -0.042 0.000 0.928 130 V CB 0.650 32.427 31.823 -0.077 0.000 0.986 130 V HN 0.138 nan 8.190 nan 0.000 0.462 131 Y N 2.055 122.351 120.300 -0.006 0.000 2.570 131 Y HA 0.948 5.498 4.550 -0.000 0.000 0.345 131 Y C 0.073 175.986 175.900 0.022 0.000 1.014 131 Y CA -1.277 56.825 58.100 0.003 0.000 1.063 131 Y CB 1.942 40.399 38.460 -0.006 0.000 1.272 131 Y HN 0.674 nan 8.280 nan 0.000 0.477 132 G N 2.023 110.945 108.800 0.204 0.000 2.542 132 G HA2 0.683 4.643 3.960 -0.000 0.000 0.311 132 G HA3 0.683 4.643 3.960 -0.000 0.000 0.311 132 G C -2.150 172.874 174.900 0.207 0.000 1.298 132 G CA -1.111 44.077 45.100 0.147 0.000 0.973 132 G HN 0.747 nan 8.290 nan 0.000 0.487 133 L N 1.137 122.463 121.223 0.172 0.000 2.470 133 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 133 L C -0.288 176.639 176.870 0.096 0.000 0.964 133 L CA -0.642 54.281 54.840 0.137 0.000 0.839 133 L CB 2.835 44.982 42.059 0.147 0.000 1.276 133 L HN 0.449 nan 8.230 nan 0.000 0.403 134 T N 2.323 116.925 114.554 0.080 0.000 2.767 134 T HA 0.411 4.761 4.350 -0.000 0.000 0.284 134 T C -0.682 174.042 174.700 0.040 0.000 0.973 134 T CA -0.338 61.793 62.100 0.052 0.000 0.996 134 T CB 1.353 70.254 68.868 0.054 0.000 0.927 134 T HN 0.521 nan 8.240 nan 0.000 0.456 135 E N 1.757 121.972 120.200 0.026 0.000 2.290 135 E HA 0.491 4.841 4.350 -0.000 0.000 0.274 135 E C -0.327 176.278 176.600 0.007 0.000 0.889 135 E CA -0.686 55.726 56.400 0.020 0.000 0.760 135 E CB 1.239 30.954 29.700 0.024 0.000 1.206 135 E HN 0.788 nan 8.360 nan 0.000 0.419 136 A N 3.046 125.868 122.820 0.004 0.000 2.822 136 A HA -0.168 4.152 4.320 -0.000 0.000 0.287 136 A C 1.150 178.725 177.584 -0.014 0.000 1.479 136 A CA 1.692 53.727 52.037 -0.003 0.000 0.779 136 A CB -2.406 16.593 19.000 -0.002 0.000 1.022 136 A HN 1.817 nan 8.150 nan 0.000 0.532 137 G N -2.780 106.009 108.800 -0.017 0.000 2.176 137 G HA2 0.155 4.115 3.960 -0.000 0.000 0.253 137 G HA3 0.155 4.115 3.960 -0.000 0.000 0.253 137 G C 0.917 175.782 174.900 -0.058 0.000 0.979 137 G CA 1.454 46.533 45.100 -0.036 0.000 0.641 137 G HN 2.997 nan 8.290 nan 0.000 0.530 138 T N -3.356 111.172 114.554 -0.043 0.000 2.912 138 T HA 0.811 5.161 4.350 -0.000 0.000 0.299 138 T C -0.525 174.159 174.700 -0.027 0.000 1.052 138 T CA 0.636 62.703 62.100 -0.054 0.000 0.996 138 T CB 2.034 70.880 68.868 -0.036 0.000 1.070 138 T HN 1.324 nan 8.240 nan 0.000 0.465 139 K N 0.770 121.145 120.400 -0.041 0.000 2.248 139 K HA 0.820 5.140 4.320 -0.000 0.000 0.281 139 K C 0.276 176.928 176.600 0.087 0.000 1.054 139 K CA -0.417 55.880 56.287 0.018 0.000 0.903 139 K CB 0.087 32.571 32.500 -0.027 0.000 1.077 139 K HN 1.229 nan 8.250 nan 0.000 0.474 140 R N 1.042 121.582 120.500 0.068 0.000 2.474 140 R HA 0.824 5.164 4.340 -0.000 0.000 0.295 140 R C 0.587 176.888 176.300 0.002 0.000 0.980 140 R CA 0.122 56.248 56.100 0.043 0.000 0.934 140 R CB 0.387 30.715 30.300 0.047 0.000 1.101 140 R HN 1.316 nan 8.270 nan 0.000 0.469 141 T N -1.740 112.757 114.554 -0.095 0.000 2.907 141 T HA 0.902 5.252 4.350 -0.000 0.000 0.290 141 T C 0.257 174.683 174.700 -0.455 0.000 1.066 141 T CA -0.399 61.540 62.100 -0.267 0.000 1.012 141 T CB 2.181 70.931 68.868 -0.195 0.000 1.184 141 T HN 1.536 nan 8.240 nan 0.000 0.522 142 G N 0.138 108.421 108.800 -0.860 0.000 2.632 142 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 142 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 142 G C -1.680 172.875 174.900 -0.574 0.000 1.465 142 G CA -1.070 43.602 45.100 -0.714 0.000 0.824 142 G HN 0.777 nan 8.290 nan 0.000 0.509 143 R N 0.042 120.447 120.500 -0.159 0.000 2.604 143 R HA 0.653 4.993 4.340 -0.000 0.000 0.287 143 R C -1.618 174.761 176.300 0.132 0.000 0.970 143 R CA -0.699 55.394 56.100 -0.011 0.000 0.946 143 R CB 1.905 32.199 30.300 -0.009 0.000 1.127 143 R HN 0.517 nan 8.270 nan 0.000 0.473 144 D N 2.540 123.026 120.400 0.144 0.000 2.301 144 D HA 0.115 4.755 4.640 -0.000 0.000 0.187 144 D C -2.405 173.927 176.300 0.054 0.000 1.264 144 D CA -1.365 52.707 54.000 0.120 0.000 0.849 144 D CB 1.781 42.682 40.800 0.169 0.000 1.828 144 D HN 0.113 nan 8.370 nan 0.000 0.526 145 P HA -0.054 nan 4.420 nan 0.000 0.229 145 P C 0.873 178.161 177.300 -0.019 0.000 1.150 145 P CA 0.827 63.920 63.100 -0.013 0.000 0.765 145 P CB 0.123 31.834 31.700 0.018 0.000 0.783 146 R N -0.925 119.568 120.500 -0.011 0.000 2.276 146 R HA 0.066 4.406 4.340 -0.000 0.000 0.196 146 R C 1.593 177.870 176.300 -0.038 0.000 0.961 146 R CA 0.867 56.951 56.100 -0.026 0.000 1.024 146 R CB -0.953 29.329 30.300 -0.030 0.000 0.940 146 R HN 0.199 nan 8.270 nan 0.000 0.480 147 V N -0.917 118.980 119.914 -0.028 0.000 3.623 147 V HA 0.143 4.263 4.120 -0.000 0.000 0.271 147 V C 0.728 176.806 176.094 -0.027 0.000 1.248 147 V CA -0.146 62.138 62.300 -0.027 0.000 1.156 147 V CB -0.408 31.423 31.823 0.014 0.000 0.870 147 V HN 0.099 nan 8.190 nan 0.000 0.453 148 L N 2.834 124.028 121.223 -0.047 0.000 2.410 148 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 148 L C -2.224 174.618 176.870 -0.048 0.000 1.144 148 L CA -1.608 53.190 54.840 -0.070 0.000 0.863 148 L CB 0.254 42.234 42.059 -0.131 0.000 1.140 148 L HN 0.105 nan 8.230 nan 0.000 0.463 149 P HA 0.121 nan 4.420 nan 0.000 0.266 149 P C -0.058 177.222 177.300 -0.033 0.000 1.195 149 P CA -0.136 62.940 63.100 -0.041 0.000 0.768 149 P CB 0.499 32.167 31.700 -0.052 0.000 0.838 150 R N 0.590 121.071 120.500 -0.031 0.000 2.119 150 R HA 0.099 4.439 4.340 -0.000 0.000 0.222 150 R C 0.298 176.585 176.300 -0.021 0.000 1.088 150 R CA 1.092 57.181 56.100 -0.019 0.000 0.984 150 R CB -0.426 29.864 30.300 -0.017 0.000 0.884 150 R HN 0.456 nan 8.270 nan 0.000 0.447 151 T N 0.603 115.130 114.554 -0.045 0.000 2.952 151 T HA 0.421 4.771 4.350 -0.000 0.000 0.305 151 T C -0.954 173.676 174.700 -0.118 0.000 1.064 151 T CA -0.503 61.558 62.100 -0.065 0.000 1.008 151 T CB 3.026 71.859 68.868 -0.058 0.000 1.078 151 T HN -0.278 nan 8.240 nan 0.000 0.459 152 V N 3.950 123.758 119.914 -0.176 0.000 2.495 152 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 152 V C -0.439 175.431 176.094 -0.373 0.000 1.031 152 V CA -0.815 61.284 62.300 -0.335 0.000 0.871 152 V CB 1.603 33.138 31.823 -0.480 0.000 0.988 152 V HN 0.787 nan 8.190 nan 0.000 0.432 153 I N 4.971 125.314 120.570 -0.378 0.000 2.354 153 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 153 I C -1.256 174.660 176.117 -0.334 0.000 1.007 153 I CA -0.489 60.646 61.300 -0.275 0.000 1.167 153 I CB 1.087 38.989 38.000 -0.163 0.000 1.320 153 I HN 0.495 nan 8.210 nan 0.000 0.458 154 Y N 4.256 124.435 120.300 -0.201 0.000 2.385 154 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 154 Y C 0.017 175.661 175.900 -0.427 0.000 0.965 154 Y CA -0.750 57.172 58.100 -0.296 0.000 1.180 154 Y CB 0.788 39.029 38.460 -0.366 0.000 1.139 154 Y HN 0.402 nan 8.280 nan 0.000 0.502 155 D N 5.716 126.042 120.400 -0.123 0.000 2.440 155 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 155 D C -2.282 173.958 176.300 -0.099 0.000 1.180 155 D CA -2.479 51.431 54.000 -0.150 0.000 0.894 155 D CB 2.167 42.911 40.800 -0.094 0.000 1.111 155 D HN 0.185 nan 8.370 nan 0.000 0.544 156 P HA -0.089 nan 4.420 nan 0.000 0.219 156 P C 1.067 178.365 177.300 -0.003 0.000 1.146 156 P CA 1.065 64.148 63.100 -0.028 0.000 0.808 156 P CB 0.333 32.021 31.700 -0.020 0.000 0.779 157 A N -0.457 122.349 122.820 -0.022 0.000 1.972 157 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 157 A C 1.963 179.539 177.584 -0.013 0.000 1.169 157 A CA 1.250 53.279 52.037 -0.013 0.000 0.635 157 A CB -1.547 17.442 19.000 -0.018 0.000 0.810 157 A HN 0.171 nan 8.150 nan 0.000 0.446 158 L N 0.065 121.276 121.223 -0.020 0.000 2.622 158 L HA -0.045 4.295 4.340 -0.000 0.000 0.233 158 L C 2.099 178.956 176.870 -0.020 0.000 1.156 158 L CA 1.342 56.169 54.840 -0.023 0.000 0.866 158 L CB -0.536 41.505 42.059 -0.030 0.000 0.980 158 L HN 0.625 nan 8.230 nan 0.000 0.448 159 T N -6.110 108.441 114.554 -0.004 0.000 3.054 159 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 159 T C 1.567 176.275 174.700 0.014 0.000 1.035 159 T CA -0.080 62.016 62.100 -0.007 0.000 0.941 159 T CB 0.204 69.089 68.868 0.028 0.000 1.026 159 T HN -0.028 nan 8.240 nan 0.000 0.533 160 V N 1.906 121.828 119.914 0.013 0.000 2.407 160 V HA 0.015 4.135 4.120 -0.000 0.000 0.248 160 V C 2.764 178.861 176.094 0.004 0.000 1.055 160 V CA 2.145 64.454 62.300 0.016 0.000 1.049 160 V CB -1.010 30.818 31.823 0.008 0.000 0.662 160 V HN 0.706 nan 8.190 nan 0.000 0.455 161 G N -0.724 108.072 108.800 -0.007 0.000 2.985 161 G HA2 0.069 4.029 3.960 -0.000 0.000 0.209 161 G HA3 0.069 4.029 3.960 -0.000 0.000 0.209 161 G C 0.424 175.314 174.900 -0.017 0.000 1.165 161 G CA -0.270 44.822 45.100 -0.013 0.000 0.776 161 G HN 0.385 nan 8.290 nan 0.000 0.541 162 L N 2.014 123.224 121.223 -0.021 0.000 2.462 162 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 162 L C -1.920 174.945 176.870 -0.007 0.000 1.166 162 L CA -1.778 53.042 54.840 -0.034 0.000 0.880 162 L CB 0.581 42.595 42.059 -0.074 0.000 1.142 162 L HN -0.116 nan 8.230 nan 0.000 0.473 163 P HA 0.055 nan 4.420 nan 0.000 0.270 163 P C 0.214 177.531 177.300 0.029 0.000 1.227 163 P CA -0.197 62.907 63.100 0.007 0.000 0.788 163 P CB 0.435 32.139 31.700 0.006 0.000 0.926 164 R N 1.109 121.626 120.500 0.028 0.000 2.091 164 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 164 R C 2.190 178.558 176.300 0.114 0.000 1.136 164 R CA 2.289 58.424 56.100 0.059 0.000 0.959 164 R CB -1.222 29.086 30.300 0.014 0.000 0.856 164 R HN 0.691 nan 8.270 nan 0.000 0.437 165 G N 0.991 109.844 108.800 0.087 0.000 2.453 165 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 165 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 165 G C 1.244 176.193 174.900 0.082 0.000 1.201 165 G CA 0.625 45.778 45.100 0.088 0.000 0.784 165 G HN 0.308 nan 8.290 nan 0.000 0.545 166 L N 1.211 122.471 121.223 0.061 0.000 2.201 166 L HA 0.074 4.414 4.340 -0.000 0.000 0.212 166 L C 2.866 179.783 176.870 0.077 0.000 1.105 166 L CA 1.848 56.720 54.840 0.053 0.000 0.775 166 L CB -0.494 41.578 42.059 0.021 0.000 0.913 166 L HN 0.168 nan 8.230 nan 0.000 0.440 167 S N -1.369 114.391 115.700 0.100 0.000 2.382 167 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 167 S C 1.908 176.645 174.600 0.228 0.000 1.027 167 S CA 1.418 59.734 58.200 0.193 0.000 0.991 167 S CB -0.277 63.032 63.200 0.182 0.000 0.823 167 S HN 0.353 nan 8.310 nan 0.000 0.469 168 V N 1.881 121.884 119.914 0.149 0.000 2.379 168 V HA -0.110 4.010 4.120 -0.000 0.000 0.243 168 V C 2.849 178.994 176.094 0.085 0.000 1.035 168 V CA 1.918 64.277 62.300 0.099 0.000 1.035 168 V CB -1.328 30.556 31.823 0.102 0.000 0.673 168 V HN 0.715 nan 8.190 nan 0.000 0.457 169 T N -2.712 111.893 114.554 0.085 0.000 2.857 169 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 169 T C 2.062 176.806 174.700 0.074 0.000 1.048 169 T CA 1.719 63.857 62.100 0.064 0.000 1.139 169 T CB -0.436 68.466 68.868 0.057 0.000 0.874 169 T HN 0.339 nan 8.240 nan 0.000 0.455 170 S N 1.336 117.106 115.700 0.116 0.000 2.383 170 S HA 0.057 4.527 4.470 -0.000 0.000 0.227 170 S C 2.474 177.208 174.600 0.223 0.000 1.026 170 S CA 1.172 59.461 58.200 0.149 0.000 0.981 170 S CB -0.954 62.313 63.200 0.112 0.000 0.818 170 S HN 0.726 nan 8.310 nan 0.000 0.472 171 A N 1.239 124.228 122.820 0.282 0.000 1.908 171 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 171 A C 2.163 179.742 177.584 -0.008 0.000 1.181 171 A CA 1.514 53.612 52.037 0.101 0.000 0.627 171 A CB -0.786 18.202 19.000 -0.020 0.000 0.818 171 A HN 0.572 nan 8.150 nan 0.000 0.445 172 L N -0.339 120.881 121.223 -0.005 0.000 2.141 172 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 172 L C 2.481 179.294 176.870 -0.096 0.000 1.094 172 L CA 1.244 56.057 54.840 -0.045 0.000 0.763 172 L CB -0.512 41.536 42.059 -0.017 0.000 0.908 172 L HN 0.489 nan 8.230 nan 0.000 0.437 173 N N 0.584 119.218 118.700 -0.110 0.000 2.149 173 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 173 N C 1.757 176.954 175.510 -0.522 0.000 1.019 173 N CA 1.745 54.610 53.050 -0.308 0.000 0.857 173 N CB -0.007 38.303 38.487 -0.296 0.000 0.997 173 N HN 0.305 nan 8.380 nan 0.000 0.426 174 A N 0.702 123.353 122.820 -0.282 0.000 1.873 174 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 174 A C 2.441 179.884 177.584 -0.235 0.000 1.186 174 A CA 1.151 53.042 52.037 -0.242 0.000 0.616 174 A CB -0.787 18.217 19.000 0.006 0.000 0.823 174 A HN 0.364 nan 8.150 nan 0.000 0.442 175 I N 0.030 120.501 120.570 -0.165 0.000 2.248 175 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 175 I C 2.958 178.989 176.117 -0.144 0.000 1.107 175 I CA 1.062 62.286 61.300 -0.126 0.000 1.373 175 I CB -0.363 37.575 38.000 -0.103 0.000 1.055 175 I HN 0.381 nan 8.210 nan 0.000 0.418 176 A N 0.552 123.239 122.820 -0.221 0.000 1.917 176 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 176 A C 2.147 179.771 177.584 0.067 0.000 1.182 176 A CA 1.867 53.767 52.037 -0.229 0.000 0.633 176 A CB -0.921 17.873 19.000 -0.344 0.000 0.819 176 A HN 0.457 nan 8.150 nan 0.000 0.448 177 H N -0.218 118.969 119.070 0.195 0.000 2.321 177 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 177 H C 2.558 177.891 175.328 0.009 0.000 1.087 177 H CA 1.466 57.615 56.048 0.168 0.000 1.319 177 H CB -1.044 28.784 29.762 0.110 0.000 1.379 177 H HN 0.523 nan 8.280 nan 0.000 0.501 178 A N 1.492 124.365 122.820 0.088 0.000 1.902 178 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 178 A C 2.742 180.283 177.584 -0.071 0.000 1.181 178 A CA 1.879 53.908 52.037 -0.013 0.000 0.623 178 A CB -0.925 18.049 19.000 -0.043 0.000 0.818 178 A HN 0.449 nan 8.150 nan 0.000 0.443 179 A N -0.089 122.683 122.820 -0.079 0.000 1.865 179 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 179 A C 1.958 179.340 177.584 -0.336 0.000 1.191 179 A CA 1.760 53.722 52.037 -0.126 0.000 0.623 179 A CB -0.589 18.357 19.000 -0.091 0.000 0.826 179 A HN 0.621 nan 8.150 nan 0.000 0.444 180 E N -0.944 119.052 120.200 -0.340 0.000 2.208 180 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 180 E C 2.114 178.400 176.600 -0.524 0.000 0.988 180 E CA 0.590 56.550 56.400 -0.734 0.000 0.828 180 E CB -0.314 29.280 29.700 -0.177 0.000 0.763 180 E HN 0.630 nan 8.360 nan 0.000 0.478 181 G N 1.613 110.273 108.800 -0.234 0.000 2.422 181 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 181 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 181 G C 1.602 176.433 174.900 -0.114 0.000 1.146 181 G CA 0.330 45.351 45.100 -0.131 0.000 0.769 181 G HN 0.118 nan 8.290 nan 0.000 0.547 182 L N -0.164 120.974 121.223 -0.141 0.000 2.265 182 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 182 L C 2.008 178.920 176.870 0.070 0.000 1.117 182 L CA 0.814 55.626 54.840 -0.046 0.000 0.782 182 L CB -0.219 41.826 42.059 -0.024 0.000 0.914 182 L HN 0.601 nan 8.230 nan 0.000 0.441 183 Y N -2.357 118.009 120.300 0.109 0.000 2.660 183 Y HA 0.650 5.200 4.550 -0.000 0.000 0.254 183 Y C 0.704 176.751 175.900 0.246 0.000 1.176 183 Y CA -1.360 56.840 58.100 0.168 0.000 1.195 183 Y CB -1.180 37.392 38.460 0.186 0.000 1.190 183 Y HN -0.069 nan 8.280 nan 0.000 0.535 184 A N 1.666 124.629 122.820 0.239 0.000 2.531 184 A HA 0.199 4.519 4.320 -0.000 0.000 0.236 184 A C 1.683 179.297 177.584 0.049 0.000 1.062 184 A CA 0.101 52.262 52.037 0.207 0.000 0.760 184 A CB 0.309 19.345 19.000 0.059 0.000 0.995 184 A HN 0.633 nan 8.150 nan 0.000 0.501 185 R N 0.959 121.342 120.500 -0.196 0.000 2.105 185 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 185 R C 0.567 176.686 176.300 -0.302 0.000 1.135 185 R CA 2.348 58.038 56.100 -0.685 0.000 0.967 185 R CB -0.079 29.598 30.300 -1.038 0.000 0.861 185 R HN 0.821 nan 8.270 nan 0.000 0.442 186 D N -0.389 119.920 120.400 -0.151 0.000 2.587 186 D HA 0.192 4.832 4.640 -0.000 0.000 0.233 186 D C -0.298 175.984 176.300 -0.031 0.000 1.213 186 D CA -0.005 53.950 54.000 -0.076 0.000 0.827 186 D CB -0.025 40.742 40.800 -0.056 0.000 1.006 186 D HN 0.327 nan 8.370 nan 0.000 0.490 187 A N 1.223 124.024 122.820 -0.032 0.000 2.492 187 A HA 0.406 4.726 4.320 -0.000 0.000 0.236 187 A C 0.393 177.944 177.584 -0.056 0.000 1.078 187 A CA -0.162 51.857 52.037 -0.030 0.000 0.773 187 A CB -0.069 18.926 19.000 -0.008 0.000 1.023 187 A HN 0.614 nan 8.150 nan 0.000 0.504 188 N N -0.480 118.144 118.700 -0.127 0.000 2.591 188 N HA 0.531 5.271 4.740 -0.000 0.000 0.263 188 N C -2.875 172.409 175.510 -0.377 0.000 1.308 188 N CA -1.527 51.312 53.050 -0.351 0.000 0.837 188 N CB 1.062 39.370 38.487 -0.297 0.000 1.548 188 N HN 0.059 nan 8.380 nan 0.000 0.493 189 P HA -0.062 nan 4.420 nan 0.000 0.218 189 P C 0.159 177.303 177.300 -0.260 0.000 1.148 189 P CA 0.841 63.720 63.100 -0.367 0.000 0.822 189 P CB 0.239 31.694 31.700 -0.408 0.000 0.784 196 E N 0.295 120.445 120.200 -0.083 0.000 2.072 196 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 196 E C 1.711 178.269 176.600 -0.070 0.000 0.985 196 E CA 1.700 58.062 56.400 -0.065 0.000 0.801 196 E CB -0.020 29.651 29.700 -0.049 0.000 0.750 196 E HN 0.512 nan 8.360 nan 0.000 0.452 197 E N 0.000 120.148 120.200 -0.087 0.000 2.077 197 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 197 E C 1.898 178.431 176.600 -0.112 0.000 0.989 197 E CA 1.679 58.033 56.400 -0.077 0.000 0.800 197 E CB -0.762 28.885 29.700 -0.089 0.000 0.746 197 E HN 0.342 nan 8.360 nan 0.000 0.452 198 G N 0.871 109.559 108.800 -0.186 0.000 2.446 198 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 198 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 198 G C 1.719 176.544 174.900 -0.125 0.000 1.168 198 G CA 1.165 46.139 45.100 -0.209 0.000 0.771 198 G HN 0.345 nan 8.290 nan 0.000 0.551 199 I N -0.071 120.442 120.570 -0.095 0.000 2.226 199 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 199 I C 2.859 178.941 176.117 -0.057 0.000 1.100 199 I CA 1.026 62.282 61.300 -0.073 0.000 1.374 199 I CB -0.272 37.692 38.000 -0.059 0.000 1.057 199 I HN 0.112 nan 8.210 nan 0.000 0.413 200 R N 1.185 121.659 120.500 -0.045 0.000 2.091 200 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 200 R C 2.361 178.652 176.300 -0.016 0.000 1.136 200 R CA 1.761 57.846 56.100 -0.024 0.000 0.959 200 R CB -0.237 30.055 30.300 -0.013 0.000 0.856 200 R HN 0.374 nan 8.270 nan 0.000 0.437 201 A N 0.919 123.736 122.820 -0.005 0.000 1.877 201 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 201 A C 2.215 179.780 177.584 -0.033 0.000 1.186 201 A CA 1.174 53.227 52.037 0.026 0.000 0.620 201 A CB -0.530 18.540 19.000 0.117 0.000 0.822 201 A HN 0.317 nan 8.150 nan 0.000 0.443 202 L N -0.714 120.461 121.223 -0.080 0.000 2.056 202 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 202 L C 3.074 179.882 176.870 -0.104 0.000 1.078 202 L CA 1.026 55.788 54.840 -0.131 0.000 0.749 202 L CB -0.486 41.478 42.059 -0.157 0.000 0.901 202 L HN 0.417 nan 8.230 nan 0.000 0.433 203 A N -0.110 122.666 122.820 -0.072 0.000 1.940 203 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 203 A C 2.441 179.996 177.584 -0.048 0.000 1.176 203 A CA 1.938 53.942 52.037 -0.055 0.000 0.631 203 A CB -0.640 18.340 19.000 -0.034 0.000 0.814 203 A HN 0.419 nan 8.150 nan 0.000 0.446 204 A N -1.035 121.762 122.820 -0.038 0.000 1.975 204 A HA 0.324 4.644 4.320 -0.000 0.000 0.215 204 A C 2.293 179.855 177.584 -0.036 0.000 1.170 204 A CA 1.379 53.400 52.037 -0.026 0.000 0.656 204 A CB -0.970 18.024 19.000 -0.011 0.000 0.821 204 A HN 0.654 nan 8.150 nan 0.000 0.449 205 G N 0.087 108.854 108.800 -0.054 0.000 2.421 205 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 205 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 205 G C 1.471 176.322 174.900 -0.082 0.000 1.143 205 G CA 0.928 45.993 45.100 -0.058 0.000 0.784 205 G HN 0.434 nan 8.290 nan 0.000 0.541 206 I N 1.691 122.180 120.570 -0.135 0.000 2.127 206 I HA -0.139 4.031 4.170 -0.000 0.000 0.241 206 I C 0.086 176.033 176.117 -0.284 0.000 1.075 206 I CA 1.341 62.515 61.300 -0.209 0.000 1.334 206 I CB -0.741 37.094 38.000 -0.275 0.000 1.040 206 I HN 0.156 nan 8.210 nan 0.000 0.405 207 P HA -0.128 nan 4.420 nan 0.000 0.218 207 P C 1.315 178.655 177.300 0.067 0.000 1.149 207 P CA 1.818 64.841 63.100 -0.128 0.000 0.817 207 P CB -0.017 31.703 31.700 0.034 0.000 0.785 208 A N -0.087 122.752 122.820 0.031 0.000 1.897 208 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 208 A C 2.438 180.063 177.584 0.067 0.000 1.181 208 A CA 1.422 53.492 52.037 0.055 0.000 0.620 208 A CB -1.546 17.472 19.000 0.030 0.000 0.821 208 A HN 0.032 nan 8.150 nan 0.000 0.443 209 V N -1.244 118.705 119.914 0.057 0.000 2.427 209 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 209 V C 2.254 178.409 176.094 0.101 0.000 1.051 209 V CA 1.996 64.340 62.300 0.072 0.000 1.048 209 V CB -0.881 30.991 31.823 0.080 0.000 0.666 209 V HN 0.633 nan 8.190 nan 0.000 0.456 210 F N 1.803 121.737 119.950 -0.026 0.000 2.171 210 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 210 F C 2.225 178.052 175.800 0.046 0.000 1.090 210 F CA 2.175 60.188 58.000 0.021 0.000 1.293 210 F CB -0.279 38.756 39.000 0.057 0.000 1.013 210 F HN 0.261 nan 8.300 nan 0.000 0.486 211 N N -0.407 118.401 118.700 0.180 0.000 2.216 211 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 211 N C -0.518 174.988 175.510 -0.008 0.000 1.017 211 N CA 1.445 54.546 53.050 0.085 0.000 0.861 211 N CB 0.030 38.592 38.487 0.126 0.000 0.986 211 N HN 0.207 nan 8.380 nan 0.000 0.428 212 D N -1.463 118.939 120.400 0.004 0.000 2.319 212 D HA 0.207 4.847 4.640 -0.000 0.000 0.237 212 D C -2.324 173.976 176.300 0.000 0.000 1.353 212 D CA -1.716 52.279 54.000 -0.009 0.000 0.992 212 D CB 1.435 42.239 40.800 0.007 0.000 1.368 212 D HN 0.023 nan 8.370 nan 0.000 0.564 213 P HA -0.014 nan 4.420 nan 0.000 0.225 213 P C 0.848 178.157 177.300 0.016 0.000 1.148 213 P CA 0.413 63.516 63.100 0.006 0.000 0.779 213 P CB 0.322 32.015 31.700 -0.012 0.000 0.780 214 A N -0.427 122.397 122.820 0.006 0.000 2.275 214 A HA 0.024 4.344 4.320 -0.000 0.000 0.212 214 A C 0.890 178.483 177.584 0.016 0.000 1.201 214 A CA 0.025 52.067 52.037 0.009 0.000 0.843 214 A CB -0.855 18.145 19.000 0.001 0.000 0.873 214 A HN 0.022 nan 8.150 nan 0.000 0.492 215 D N 0.679 121.092 120.400 0.022 0.000 2.348 215 D HA 0.190 4.830 4.640 -0.000 0.000 0.259 215 D C 0.965 177.286 176.300 0.035 0.000 1.296 215 D CA -0.059 53.956 54.000 0.026 0.000 0.931 215 D CB 0.198 41.014 40.800 0.028 0.000 1.067 215 D HN 0.291 nan 8.370 nan 0.000 0.503 216 L N 2.813 124.055 121.223 0.032 0.000 2.141 216 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 216 L C 1.628 178.529 176.870 0.052 0.000 1.094 216 L CA 0.705 55.568 54.840 0.038 0.000 0.763 216 L CB -0.118 41.957 42.059 0.027 0.000 0.908 216 L HN 0.363 nan 8.230 nan 0.000 0.437 217 D N 0.342 120.769 120.400 0.045 0.000 2.117 217 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 217 D C 2.235 178.567 176.300 0.054 0.000 0.982 217 D CA 1.500 55.529 54.000 0.049 0.000 0.828 217 D CB 0.093 40.911 40.800 0.031 0.000 0.967 217 D HN 0.306 nan 8.370 nan 0.000 0.464 218 A N 1.269 124.117 122.820 0.047 0.000 1.898 218 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 218 A C 2.150 179.770 177.584 0.060 0.000 1.181 218 A CA 0.953 53.016 52.037 0.043 0.000 0.620 218 A CB -0.204 18.819 19.000 0.038 0.000 0.819 218 A HN 0.003 nan 8.150 nan 0.000 0.442 219 R N 0.398 120.947 120.500 0.081 0.000 2.096 219 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 219 R C 2.352 178.740 176.300 0.147 0.000 1.127 219 R CA 1.516 57.691 56.100 0.124 0.000 0.968 219 R CB -1.125 29.243 30.300 0.114 0.000 0.861 219 R HN 0.551 nan 8.270 nan 0.000 0.440 220 S N 1.142 116.928 115.700 0.144 0.000 2.368 220 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 220 S C 1.902 176.682 174.600 0.300 0.000 1.029 220 S CA 0.968 59.321 58.200 0.254 0.000 0.988 220 S CB -0.128 63.227 63.200 0.257 0.000 0.838 220 S HN 0.385 nan 8.310 nan 0.000 0.462 221 Q N 0.033 119.926 119.800 0.155 0.000 2.096 221 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 221 Q C 2.245 178.304 176.000 0.098 0.000 0.982 221 Q CA 1.683 57.557 55.803 0.119 0.000 0.850 221 Q CB -0.277 28.490 28.738 0.048 0.000 0.901 221 Q HN 0.557 nan 8.270 nan 0.000 0.422 222 C N -0.114 119.177 119.300 -0.016 0.000 2.446 222 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 222 C C 2.563 177.431 174.990 -0.204 0.000 1.275 222 C CA 0.339 59.192 59.018 -0.275 0.000 1.727 222 C CB -0.949 26.443 27.740 -0.580 0.000 2.010 222 C HN 0.546 nan 8.230 nan 0.000 0.486 223 L N -0.146 121.145 121.223 0.113 0.000 2.093 223 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 223 L C 2.265 179.267 176.870 0.221 0.000 1.085 223 L CA 1.699 56.691 54.840 0.255 0.000 0.755 223 L CB -1.128 41.094 42.059 0.272 0.000 0.904 223 L HN 0.494 nan 8.230 nan 0.000 0.435 224 Y N 0.002 120.433 120.300 0.218 0.000 2.145 224 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 224 Y C 2.270 178.195 175.900 0.043 0.000 1.145 224 Y CA 1.789 59.949 58.100 0.100 0.000 1.148 224 Y CB -0.891 37.522 38.460 -0.079 0.000 0.981 224 Y HN 0.162 nan 8.280 nan 0.000 0.507 225 G N -0.103 108.652 108.800 -0.074 0.000 2.440 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 225 G C 1.833 176.650 174.900 -0.139 0.000 1.154 225 G CA 1.150 46.129 45.100 -0.201 0.000 0.767 225 G HN 0.638 nan 8.290 nan 0.000 0.552 226 A N -0.013 122.792 122.820 -0.026 0.000 1.933 226 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 226 A C 2.123 179.816 177.584 0.182 0.000 1.175 226 A CA 1.686 53.796 52.037 0.121 0.000 0.628 226 A CB -0.713 18.476 19.000 0.316 0.000 0.814 226 A HN 0.570 nan 8.150 nan 0.000 0.444 227 W N 0.966 122.194 121.300 -0.120 0.000 2.333 227 W HA -0.184 4.476 4.660 -0.000 0.000 0.316 227 W C 1.765 178.249 176.519 -0.057 0.000 1.215 227 W CA 1.843 59.143 57.345 -0.076 0.000 1.278 227 W CB -0.868 28.418 29.460 -0.289 0.000 1.154 227 W HN 0.248 nan 8.180 nan 0.000 0.486 228 L N -0.052 120.901 121.223 -0.451 0.000 2.017 228 L HA -0.296 4.044 4.340 -0.000 0.000 0.208 228 L C 2.599 179.314 176.870 -0.258 0.000 1.073 228 L CA 1.806 56.289 54.840 -0.595 0.000 0.745 228 L CB -1.406 40.242 42.059 -0.685 0.000 0.894 228 L HN 0.006 nan 8.230 nan 0.000 0.432 229 C N 0.093 119.323 119.300 -0.117 0.000 2.425 229 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 229 C C 2.882 177.939 174.990 0.111 0.000 1.280 229 C CA 0.830 59.864 59.018 0.026 0.000 1.744 229 C CB -1.572 26.221 27.740 0.089 0.000 1.989 229 C HN 0.710 nan 8.230 nan 0.000 0.491 230 G N -0.012 108.869 108.800 0.136 0.000 2.422 230 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 230 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 230 G C 1.665 176.602 174.900 0.062 0.000 1.140 230 G CA 1.532 46.707 45.100 0.126 0.000 0.775 230 G HN 0.507 nan 8.290 nan 0.000 0.545 231 T N 0.805 115.376 114.554 0.028 0.000 2.867 231 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 231 T C 2.550 177.237 174.700 -0.023 0.000 1.057 231 T CA 1.084 63.188 62.100 0.007 0.000 1.136 231 T CB -0.090 68.710 68.868 -0.113 0.000 0.874 231 T HN 0.084 nan 8.240 nan 0.000 0.466 232 V N 1.522 121.406 119.914 -0.050 0.000 2.307 232 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 232 V C 2.379 178.442 176.094 -0.052 0.000 1.045 232 V CA 1.149 63.418 62.300 -0.050 0.000 1.024 232 V CB -0.690 31.103 31.823 -0.049 0.000 0.651 232 V HN 0.329 nan 8.190 nan 0.000 0.449 233 L N 1.669 122.850 121.223 -0.070 0.000 2.043 233 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 233 L C 2.215 179.028 176.870 -0.095 0.000 1.075 233 L CA 2.491 57.235 54.840 -0.159 0.000 0.752 233 L CB -1.202 40.627 42.059 -0.384 0.000 0.891 233 L HN 0.294 nan 8.230 nan 0.000 0.432 234 G N -1.960 106.823 108.800 -0.028 0.000 2.572 234 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 234 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 234 G C 1.300 176.266 174.900 0.110 0.000 1.133 234 G CA 0.454 45.589 45.100 0.059 0.000 0.791 234 G HN 0.600 nan 8.290 nan 0.000 0.538 235 G N -0.676 108.128 108.800 0.006 0.000 2.781 235 G HA2 0.398 4.358 3.960 -0.000 0.000 0.208 235 G HA3 0.398 4.358 3.960 -0.000 0.000 0.208 235 G C 0.291 175.148 174.900 -0.071 0.000 1.099 235 G CA 0.867 45.925 45.100 -0.070 0.000 0.776 235 G HN 0.793 nan 8.290 nan 0.000 0.532 236 V N -2.497 117.384 119.914 -0.054 0.000 3.102 236 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 236 V C 0.484 176.553 176.094 -0.043 0.000 1.135 236 V CA -0.447 61.826 62.300 -0.046 0.000 1.022 236 V CB 1.249 33.047 31.823 -0.042 0.000 1.056 236 V HN 0.263 nan 8.190 nan 0.000 0.436 240 L N 0.310 121.787 121.223 0.424 0.000 1.990 240 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 240 L C 2.176 179.160 176.870 0.191 0.000 1.072 240 L CA 3.656 58.674 54.840 0.297 0.000 0.755 240 L CB -1.177 40.980 42.059 0.162 0.000 0.889 240 L HN 0.929 nan 8.230 nan 0.000 0.432 241 H N -1.485 117.698 119.070 0.188 0.000 2.289 241 H HA -0.222 4.334 4.556 -0.000 0.000 0.296 241 H C 2.192 177.503 175.328 -0.029 0.000 1.091 241 H CA 2.558 58.651 56.048 0.076 0.000 1.274 241 H CB -0.185 29.634 29.762 0.095 0.000 1.364 241 H HN 0.593 nan 8.280 nan 0.000 0.490 242 H N -0.837 118.278 119.070 0.074 0.000 2.428 242 H HA 0.014 4.570 4.556 -0.000 0.000 0.296 242 H C 2.240 177.526 175.328 -0.070 0.000 1.062 242 H CA 1.395 57.460 56.048 0.029 0.000 1.350 242 H CB 0.061 29.928 29.762 0.175 0.000 1.403 242 H HN 0.233 nan 8.280 nan 0.000 0.533 243 K N 0.971 121.354 120.400 -0.028 0.000 2.025 243 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 243 K C 1.876 178.460 176.600 -0.027 0.000 1.049 243 K CA 0.947 57.171 56.287 -0.104 0.000 0.933 243 K CB -0.419 31.890 32.500 -0.319 0.000 0.714 243 K HN 0.217 nan 8.250 nan 0.000 0.438 244 L N 0.059 121.238 121.223 -0.074 0.000 2.042 244 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 244 L C 2.465 179.251 176.870 -0.140 0.000 1.076 244 L CA 1.340 56.124 54.840 -0.092 0.000 0.749 244 L CB -0.473 41.510 42.059 -0.127 0.000 0.893 244 L HN 0.338 nan 8.230 nan 0.000 0.432 245 C N -1.588 117.531 119.300 -0.302 0.000 2.440 245 C HA -0.180 4.280 4.460 -0.000 0.000 0.278 245 C C 2.774 177.720 174.990 -0.074 0.000 1.295 245 C CA 0.494 59.301 59.018 -0.352 0.000 1.738 245 C CB -1.209 25.990 27.740 -0.901 0.000 1.987 245 C HN 0.549 nan 8.230 nan 0.000 0.492 246 H N 0.872 119.903 119.070 -0.065 0.000 2.357 246 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 246 H C 2.022 177.347 175.328 -0.006 0.000 1.082 246 H CA 2.067 58.120 56.048 0.008 0.000 1.342 246 H CB -0.210 29.558 29.762 0.009 0.000 1.389 246 H HN 0.367 nan 8.280 nan 0.000 0.511 247 T N 1.674 116.271 114.554 0.072 0.000 2.708 247 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 247 T C 2.458 177.210 174.700 0.087 0.000 1.037 247 T CA 1.303 63.442 62.100 0.064 0.000 1.146 247 T CB -0.312 68.626 68.868 0.116 0.000 0.865 247 T HN 0.219 nan 8.240 nan 0.000 0.435 248 L N 0.499 121.775 121.223 0.089 0.000 2.056 248 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 248 L C 3.012 179.958 176.870 0.126 0.000 1.078 248 L CA 1.376 56.312 54.840 0.159 0.000 0.749 248 L CB -0.929 41.151 42.059 0.035 0.000 0.901 248 L HN 0.371 nan 8.230 nan 0.000 0.433 249 G N -0.583 108.233 108.800 0.027 0.000 2.404 249 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 249 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 249 G C 1.544 176.363 174.900 -0.135 0.000 1.174 249 G CA 0.715 45.826 45.100 0.018 0.000 0.780 249 G HN 0.475 nan 8.290 nan 0.000 0.537 250 G N 0.347 108.975 108.800 -0.286 0.000 2.404 250 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.214 250 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.214 250 G C 2.071 176.804 174.900 -0.278 0.000 1.189 250 G CA 1.348 46.221 45.100 -0.378 0.000 0.789 250 G HN 0.409 nan 8.290 nan 0.000 0.533 251 S N 0.077 115.609 115.700 -0.281 0.000 2.446 251 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 251 S C 1.128 175.224 174.600 -0.840 0.000 1.016 251 S CA 0.449 58.313 58.200 -0.560 0.000 0.943 251 S CB -0.110 62.676 63.200 -0.689 0.000 0.786 251 S HN 0.333 nan 8.310 nan 0.000 0.508 252 F N 0.875 120.796 119.950 -0.049 0.000 2.724 252 F HA 0.407 4.934 4.527 -0.000 0.000 0.310 252 F C 0.616 176.411 175.800 -0.007 0.000 1.107 252 F CA -0.782 57.205 58.000 -0.021 0.000 1.218 252 F CB -0.410 38.582 39.000 -0.012 0.000 1.042 252 F HN -0.037 nan 8.300 nan 0.000 0.540 253 N N 1.966 120.708 118.700 0.069 0.000 2.725 253 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 253 N C -0.798 174.781 175.510 0.116 0.000 1.031 253 N CA 0.313 53.406 53.050 0.073 0.000 0.720 253 N CB -1.031 37.489 38.487 0.054 0.000 0.930 253 N HN 0.318 nan 8.380 nan 0.000 0.543 254 L N 0.359 121.662 121.223 0.133 0.000 2.375 254 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 254 L C -1.467 175.489 176.870 0.144 0.000 1.107 254 L CA -1.724 53.190 54.840 0.122 0.000 0.806 254 L CB 0.711 42.833 42.059 0.104 0.000 1.146 254 L HN 0.093 nan 8.230 nan 0.000 0.447 255 P HA -0.001 nan 4.420 nan 0.000 0.268 255 P C -0.008 177.399 177.300 0.179 0.000 1.204 255 P CA 0.046 63.233 63.100 0.145 0.000 0.768 255 P CB 0.799 32.557 31.700 0.097 0.000 0.842 256 H N 4.245 123.397 119.070 0.137 0.000 2.253 256 H HA -0.160 4.396 4.556 -0.000 0.000 0.296 256 H C 1.966 177.426 175.328 0.221 0.000 1.067 256 H CA 2.831 58.996 56.048 0.195 0.000 1.245 256 H CB -0.587 29.261 29.762 0.143 0.000 1.364 256 H HN 0.443 nan 8.280 nan 0.000 0.494 257 A N 0.295 123.173 122.820 0.095 0.000 1.908 257 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 257 A C 2.251 179.859 177.584 0.040 0.000 1.181 257 A CA 2.037 54.085 52.037 0.019 0.000 0.627 257 A CB -0.512 18.544 19.000 0.093 0.000 0.818 257 A HN 0.625 nan 8.150 nan 0.000 0.445 258 E N -0.552 119.681 120.200 0.056 0.000 2.106 258 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 258 E C 2.098 178.720 176.600 0.038 0.000 0.984 258 E CA 1.599 58.026 56.400 0.045 0.000 0.806 258 E CB -0.669 29.057 29.700 0.043 0.000 0.750 258 E HN 0.578 nan 8.360 nan 0.000 0.458 259 T N 0.240 114.811 114.554 0.028 0.000 2.708 259 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 259 T C 1.535 176.205 174.700 -0.051 0.000 1.037 259 T CA 1.286 63.374 62.100 -0.020 0.000 1.146 259 T CB -0.352 68.487 68.868 -0.048 0.000 0.865 259 T HN 0.304 nan 8.240 nan 0.000 0.435 260 H N 0.713 119.724 119.070 -0.099 0.000 2.352 260 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 260 H C 2.559 177.937 175.328 0.083 0.000 1.097 260 H CA 1.796 57.836 56.048 -0.012 0.000 1.311 260 H CB -0.325 29.385 29.762 -0.087 0.000 1.377 260 H HN 0.318 nan 8.280 nan 0.000 0.504 261 T N 0.938 115.572 114.554 0.133 0.000 2.746 261 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 261 T C 2.330 177.068 174.700 0.062 0.000 1.039 261 T CA 1.001 63.142 62.100 0.069 0.000 1.142 261 T CB -0.175 68.709 68.868 0.027 0.000 0.866 261 T HN 0.216 nan 8.240 nan 0.000 0.444 262 I N 0.513 121.125 120.570 0.070 0.000 2.286 262 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 262 I C 2.338 178.586 176.117 0.218 0.000 1.104 262 I CA 0.832 62.195 61.300 0.104 0.000 1.397 262 I CB -0.161 37.880 38.000 0.068 0.000 1.072 262 I HN 0.078 nan 8.210 nan 0.000 0.417 263 V N 0.330 120.351 119.914 0.179 0.000 2.591 263 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 263 V C 2.291 178.576 176.094 0.318 0.000 1.053 263 V CA 0.919 63.352 62.300 0.221 0.000 1.068 263 V CB -0.357 31.462 31.823 -0.007 0.000 0.689 263 V HN 0.314 nan 8.190 nan 0.000 0.462 264 L N 1.447 122.869 121.223 0.330 0.000 1.997 264 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 264 L C -0.136 176.777 176.870 0.072 0.000 1.074 264 L CA 2.720 57.639 54.840 0.133 0.000 0.763 264 L CB -1.793 40.206 42.059 -0.100 0.000 0.890 264 L HN 0.266 nan 8.230 nan 0.000 0.434 265 P HA -0.132 nan 4.420 nan 0.000 0.218 265 P C 1.007 178.217 177.300 -0.149 0.000 1.148 265 P CA 1.770 64.809 63.100 -0.101 0.000 0.822 265 P CB -0.158 31.448 31.700 -0.158 0.000 0.784 266 H N -1.141 118.016 119.070 0.146 0.000 2.436 266 H HA 0.137 4.693 4.556 -0.000 0.000 0.294 266 H C 2.000 177.421 175.328 0.156 0.000 1.048 266 H CA 1.152 57.278 56.048 0.130 0.000 1.353 266 H CB -0.620 29.210 29.762 0.112 0.000 1.414 266 H HN 0.052 nan 8.280 nan 0.000 0.536 267 A N 1.014 123.995 122.820 0.269 0.000 1.898 267 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 267 A C 2.188 179.923 177.584 0.252 0.000 1.181 267 A CA 1.040 53.230 52.037 0.254 0.000 0.620 267 A CB -0.679 18.515 19.000 0.323 0.000 0.819 267 A HN 0.305 nan 8.150 nan 0.000 0.442 268 L N -0.671 120.673 121.223 0.202 0.000 2.046 268 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 268 L C 3.076 180.022 176.870 0.127 0.000 1.077 268 L CA 1.034 55.980 54.840 0.177 0.000 0.747 268 L CB -0.628 41.507 42.059 0.127 0.000 0.896 268 L HN 0.434 nan 8.230 nan 0.000 0.432 269 A N -0.631 122.256 122.820 0.112 0.000 1.940 269 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 269 A C 2.196 179.834 177.584 0.089 0.000 1.176 269 A CA 1.618 53.702 52.037 0.080 0.000 0.631 269 A CB -0.858 18.188 19.000 0.077 0.000 0.814 269 A HN 0.485 nan 8.150 nan 0.000 0.446 270 Y N 0.903 121.220 120.300 0.029 0.000 2.200 270 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 270 Y C 1.914 177.783 175.900 -0.051 0.000 1.137 270 Y CA 2.098 60.199 58.100 0.002 0.000 1.163 270 Y CB -0.009 38.465 38.460 0.024 0.000 0.988 270 Y HN 0.317 nan 8.280 nan 0.000 0.518 271 N N -0.040 118.722 118.700 0.103 0.000 2.373 271 N HA 0.057 4.797 4.740 -0.000 0.000 0.181 271 N C 1.789 177.217 175.510 -0.136 0.000 1.082 271 N CA 0.782 53.779 53.050 -0.088 0.000 0.885 271 N CB -0.205 38.119 38.487 -0.273 0.000 0.977 271 N HN 0.458 nan 8.380 nan 0.000 0.462 272 A N 1.401 124.184 122.820 -0.061 0.000 1.892 272 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 272 A C 2.341 179.892 177.584 -0.055 0.000 1.188 272 A CA 2.119 54.134 52.037 -0.037 0.000 0.631 272 A CB -0.890 18.105 19.000 -0.008 0.000 0.822 272 A HN 0.283 nan 8.150 nan 0.000 0.447 273 A N -0.581 122.193 122.820 -0.077 0.000 1.978 273 A HA 0.158 4.478 4.320 -0.000 0.000 0.220 273 A C 2.387 179.930 177.584 -0.068 0.000 1.170 273 A CA 2.070 54.065 52.037 -0.071 0.000 0.636 273 A CB -0.799 18.148 19.000 -0.088 0.000 0.810 273 A HN 1.143 nan 8.150 nan 0.000 0.448 274 A N -0.581 122.181 122.820 -0.096 0.000 2.067 274 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 274 A C 1.150 178.706 177.584 -0.046 0.000 1.156 274 A CA 1.362 53.348 52.037 -0.084 0.000 0.683 274 A CB -0.401 18.521 19.000 -0.131 0.000 0.808 274 A HN 1.175 nan 8.150 nan 0.000 0.455 275 V N -3.703 116.182 119.914 -0.048 0.000 2.502 275 V HA 0.315 4.435 4.120 -0.000 0.000 0.261 275 V C -1.918 174.203 176.094 0.045 0.000 0.996 275 V CA -1.012 61.296 62.300 0.014 0.000 1.095 275 V CB 0.633 32.456 31.823 -0.000 0.000 1.325 275 V HN 0.158 nan 8.190 nan 0.000 0.574 276 P HA -0.171 nan 4.420 nan 0.000 0.217 276 P C 1.407 178.732 177.300 0.042 0.000 1.150 276 P CA 1.604 64.722 63.100 0.029 0.000 0.832 276 P CB 0.667 32.376 31.700 0.016 0.000 0.787 277 E N 0.375 120.605 120.200 0.049 0.000 2.051 277 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 277 E C 1.094 177.731 176.600 0.062 0.000 0.991 277 E CA 0.551 56.980 56.400 0.048 0.000 0.799 277 E CB -0.349 29.379 29.700 0.047 0.000 0.748 277 E HN 0.126 nan 8.360 nan 0.000 0.449 281 R N 0.382 120.894 120.500 0.021 0.000 2.090 281 R HA 0.136 4.476 4.340 -0.000 0.000 0.228 281 R C 1.771 178.074 176.300 0.005 0.000 1.110 281 R CA 1.684 57.789 56.100 0.008 0.000 0.973 281 R CB -0.324 29.979 30.300 0.005 0.000 0.869 281 R HN 0.611 nan 8.270 nan 0.000 0.440 282 I N 0.442 121.021 120.570 0.015 0.000 2.252 282 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 282 I C 2.395 178.516 176.117 0.005 0.000 1.102 282 I CA 1.321 62.626 61.300 0.008 0.000 1.385 282 I CB -0.191 37.823 38.000 0.024 0.000 1.064 282 I HN 0.097 nan 8.210 nan 0.000 0.414 283 R N 0.334 120.840 120.500 0.011 0.000 2.073 283 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 283 R C 2.458 178.759 176.300 0.002 0.000 1.134 283 R CA 1.565 57.670 56.100 0.007 0.000 0.952 283 R CB -0.416 29.889 30.300 0.009 0.000 0.850 283 R HN 0.264 nan 8.270 nan 0.000 0.433 284 R N 0.559 121.060 120.500 0.001 0.000 2.083 284 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 284 R C 2.114 178.410 176.300 -0.006 0.000 1.137 284 R CA 1.778 57.877 56.100 -0.002 0.000 0.951 284 R CB -0.265 30.033 30.300 -0.004 0.000 0.851 284 R HN 0.266 nan 8.270 nan 0.000 0.434 285 A N -0.220 122.594 122.820 -0.010 0.000 1.969 285 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 285 A C 2.002 179.578 177.584 -0.014 0.000 1.169 285 A CA 1.702 53.730 52.037 -0.015 0.000 0.635 285 A CB -0.549 18.436 19.000 -0.024 0.000 0.810 285 A HN 0.617 nan 8.150 nan 0.000 0.445 286 T N -3.998 110.551 114.554 -0.010 0.000 3.107 286 T HA 0.393 4.743 4.350 -0.000 0.000 0.249 286 T C 1.235 175.934 174.700 -0.001 0.000 1.096 286 T CA 0.893 62.988 62.100 -0.007 0.000 1.012 286 T CB -0.202 68.664 68.868 -0.004 0.000 0.977 286 T HN 1.628 nan 8.240 nan 0.000 0.527 287 G N 1.136 109.936 108.800 -0.001 0.000 2.273 287 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.280 287 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.280 287 G C 0.981 175.883 174.900 0.004 0.000 1.047 287 G CA 0.094 45.195 45.100 0.002 0.000 0.869 287 G HN 1.003 nan 8.290 nan 0.000 0.502 288 A N -0.852 121.970 122.820 0.004 0.000 2.019 288 A HA 0.439 4.759 4.320 -0.000 0.000 0.219 288 A C 2.966 180.552 177.584 0.003 0.000 1.164 288 A CA 2.113 54.152 52.037 0.005 0.000 0.644 288 A CB -0.540 18.463 19.000 0.005 0.000 0.805 288 A HN 2.684 nan 8.150 nan 0.000 0.449 289 G N -0.600 108.201 108.800 0.002 0.000 2.561 289 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.289 289 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.289 289 G C 0.521 175.420 174.900 -0.001 0.000 1.169 289 G CA 0.397 45.497 45.100 0.000 0.000 0.980 289 G HN 0.369 nan 8.290 nan 0.000 0.550 290 E N 1.871 122.070 120.200 -0.002 0.000 2.478 290 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 290 E C 1.462 178.059 176.600 -0.005 0.000 1.045 290 E CA 0.447 56.844 56.400 -0.004 0.000 0.868 290 E CB 0.069 29.766 29.700 -0.005 0.000 0.885 290 E HN 0.678 nan 8.360 nan 0.000 0.505 291 Q N 1.209 121.007 119.800 -0.004 0.000 2.394 291 Q HA 0.151 4.491 4.340 -0.000 0.000 0.248 291 Q C 0.391 176.388 176.000 -0.005 0.000 0.992 291 Q CA -0.213 55.586 55.803 -0.006 0.000 0.888 291 Q CB 0.836 29.573 28.738 -0.003 0.000 1.257 291 Q HN 0.027 nan 8.270 nan 0.000 0.462 292 S N 0.300 115.994 115.700 -0.009 0.000 2.584 292 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 292 S C 0.986 175.587 174.600 0.002 0.000 1.346 292 S CA -0.168 58.029 58.200 -0.006 0.000 1.018 292 S CB 1.106 64.297 63.200 -0.015 0.000 0.899 292 S HN 0.734 nan 8.310 nan 0.000 0.542 293 A N 2.458 125.284 122.820 0.010 0.000 1.908 293 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 293 A C 2.428 180.020 177.584 0.014 0.000 1.181 293 A CA 1.901 53.947 52.037 0.016 0.000 0.627 293 A CB -1.704 17.314 19.000 0.030 0.000 0.818 293 A HN 1.362 nan 8.150 nan 0.000 0.445 294 A N -0.112 122.712 122.820 0.006 0.000 1.865 294 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 294 A C 2.537 180.116 177.584 -0.008 0.000 1.191 294 A CA 2.354 54.384 52.037 -0.012 0.000 0.623 294 A CB -1.141 17.840 19.000 -0.033 0.000 0.826 294 A HN 1.143 nan 8.150 nan 0.000 0.444 295 A N -1.296 121.510 122.820 -0.024 0.000 1.972 295 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 295 A C 2.272 179.890 177.584 0.057 0.000 1.169 295 A CA 2.228 54.251 52.037 -0.023 0.000 0.635 295 A CB -1.119 17.848 19.000 -0.055 0.000 0.810 295 A HN 0.451 nan 8.150 nan 0.000 0.446 296 T N 0.326 114.904 114.554 0.039 0.000 2.812 296 T HA -0.026 4.324 4.350 -0.000 0.000 0.264 296 T C 1.788 176.522 174.700 0.057 0.000 1.042 296 T CA 1.348 63.474 62.100 0.043 0.000 1.140 296 T CB -0.320 68.561 68.868 0.021 0.000 0.870 296 T HN 0.362 nan 8.240 nan 0.000 0.445 297 L N -0.053 121.201 121.223 0.050 0.000 2.093 297 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 297 L C 2.221 179.129 176.870 0.062 0.000 1.085 297 L CA 1.100 55.962 54.840 0.037 0.000 0.755 297 L CB -0.523 41.542 42.059 0.010 0.000 0.904 297 L HN 0.199 nan 8.230 nan 0.000 0.435 298 F N 1.370 121.284 119.950 -0.060 0.000 2.075 298 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 298 F C 2.221 177.998 175.800 -0.039 0.000 1.113 298 F CA 1.892 59.857 58.000 -0.058 0.000 1.218 298 F CB -0.237 38.714 39.000 -0.082 0.000 0.984 298 F HN 0.099 nan 8.300 nan 0.000 0.472 299 D N 0.527 121.085 120.400 0.264 0.000 2.133 299 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 299 D C 2.246 178.529 176.300 -0.029 0.000 0.997 299 D CA 1.413 55.477 54.000 0.106 0.000 0.840 299 D CB -0.720 40.136 40.800 0.094 0.000 0.947 299 D HN 0.308 nan 8.370 nan 0.000 0.452 300 L N 0.658 121.888 121.223 0.012 0.000 2.042 300 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 300 L C 2.100 179.013 176.870 0.072 0.000 1.076 300 L CA 1.747 56.624 54.840 0.061 0.000 0.749 300 L CB -0.690 41.395 42.059 0.042 0.000 0.893 300 L HN -0.011 nan 8.230 nan 0.000 0.432 301 A N -1.344 121.442 122.820 -0.058 0.000 1.840 301 A HA -0.256 4.064 4.320 -0.000 0.000 0.214 301 A C 2.294 179.773 177.584 -0.175 0.000 1.198 301 A CA 1.595 53.569 52.037 -0.106 0.000 0.608 301 A CB -0.780 18.110 19.000 -0.184 0.000 0.839 301 A HN 0.568 nan 8.150 nan 0.000 0.443 302 Q N -0.596 119.017 119.800 -0.312 0.000 2.096 302 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 302 Q C 2.323 178.172 176.000 -0.252 0.000 0.982 302 Q CA 1.896 57.519 55.803 -0.300 0.000 0.850 302 Q CB -0.179 28.352 28.738 -0.344 0.000 0.901 302 Q HN 0.635 nan 8.270 nan 0.000 0.422 303 R N -0.834 119.471 120.500 -0.326 0.000 2.152 303 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 303 R C 0.435 176.221 176.300 -0.857 0.000 1.117 303 R CA 1.655 57.428 56.100 -0.545 0.000 0.981 303 R CB -0.005 29.894 30.300 -0.668 0.000 0.870 303 R HN 0.453 nan 8.270 nan 0.000 0.451 304 H N -1.973 116.857 119.070 -0.399 0.000 2.487 304 H HA 0.276 4.832 4.556 -0.000 0.000 0.290 304 H C 0.764 176.003 175.328 -0.148 0.000 1.081 304 H CA 0.374 56.055 56.048 -0.612 0.000 1.116 304 H CB 1.277 30.722 29.762 -0.528 0.000 1.560 304 H HN 0.458 nan 8.280 nan 0.000 0.548 305 G N 0.394 109.164 108.800 -0.049 0.000 2.162 305 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 305 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 305 G C 0.574 175.493 174.900 0.031 0.000 0.976 305 G CA 0.104 45.230 45.100 0.044 0.000 0.655 305 G HN 0.688 nan 8.290 nan 0.000 0.533 306 A N 1.050 123.872 122.820 0.003 0.000 2.407 306 A HA 0.676 4.996 4.320 -0.000 0.000 0.248 306 A C -0.976 176.573 177.584 -0.059 0.000 1.082 306 A CA -0.544 51.487 52.037 -0.009 0.000 0.785 306 A CB 0.354 19.347 19.000 -0.012 0.000 1.020 306 A HN 0.283 nan 8.150 nan 0.000 0.489 307 P HA 0.171 nan 4.420 nan 0.000 0.269 307 P C 0.421 177.663 177.300 -0.096 0.000 1.209 307 P CA 0.155 63.221 63.100 -0.058 0.000 0.776 307 P CB 0.895 32.578 31.700 -0.029 0.000 0.876 308 V N -2.173 117.674 119.914 -0.112 0.000 3.330 308 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 308 V C 0.251 176.357 176.094 0.020 0.000 1.481 308 V CA -0.033 62.190 62.300 -0.128 0.000 1.068 308 V CB -0.068 31.506 31.823 -0.416 0.000 0.935 308 V HN 0.590 nan 8.190 nan 0.000 0.453 309 A N 0.278 123.085 122.820 -0.022 0.000 2.359 309 A HA 0.771 5.091 4.320 -0.000 0.000 0.303 309 A C 0.451 177.970 177.584 -0.107 0.000 1.066 309 A CA -0.507 51.492 52.037 -0.064 0.000 0.730 309 A CB 1.591 20.518 19.000 -0.122 0.000 1.211 309 A HN 0.237 nan 8.150 nan 0.000 0.439 310 L N 1.751 122.917 121.223 -0.095 0.000 2.187 310 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 310 L C 2.798 179.600 176.870 -0.114 0.000 1.100 310 L CA 1.918 56.728 54.840 -0.049 0.000 0.765 310 L CB -0.343 41.745 42.059 0.049 0.000 0.904 310 L HN 0.963 nan 8.230 nan 0.000 0.437 311 R N -0.590 119.668 120.500 -0.403 0.000 2.237 311 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 311 R C 0.737 176.935 176.300 -0.171 0.000 1.080 311 R CA 1.305 57.167 56.100 -0.398 0.000 0.995 311 R CB -0.414 29.360 30.300 -0.876 0.000 0.875 311 R HN 0.297 nan 8.270 nan 0.000 0.462 312 D N 1.458 121.776 120.400 -0.137 0.000 2.340 312 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 312 D C 1.348 177.631 176.300 -0.029 0.000 1.039 312 D CA 0.564 54.522 54.000 -0.069 0.000 0.866 312 D CB 0.386 41.149 40.800 -0.062 0.000 0.913 312 D HN 0.597 nan 8.370 nan 0.000 0.523 313 I N -3.979 116.580 120.570 -0.018 0.000 3.966 313 I HA 0.519 4.689 4.170 -0.000 0.000 0.324 313 I C 0.581 176.719 176.117 0.035 0.000 1.517 313 I CA -0.455 60.852 61.300 0.013 0.000 1.117 313 I CB 0.757 38.768 38.000 0.019 0.000 1.190 313 I HN -0.110 nan 8.210 nan 0.000 0.466 317 E N 1.723 121.702 120.200 -0.369 0.000 2.130 317 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 317 E C 0.468 176.829 176.600 -0.398 0.000 0.998 317 E CA 2.003 57.941 56.400 -0.771 0.000 0.806 317 E CB 0.307 29.637 29.700 -0.616 0.000 0.738 317 E HN 0.523 nan 8.360 nan 0.000 0.459 318 E N 0.545 120.615 120.200 -0.217 0.000 2.209 318 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 318 E C 1.324 177.848 176.600 -0.127 0.000 0.993 318 E CA 1.337 57.657 56.400 -0.134 0.000 0.819 318 E CB 0.031 29.693 29.700 -0.064 0.000 0.745 318 E HN 0.297 nan 8.360 nan 0.000 0.477 319 D N -0.283 120.015 120.400 -0.169 0.000 2.355 319 D HA 0.021 4.660 4.640 -0.000 0.000 0.218 319 D C 1.549 177.651 176.300 -0.330 0.000 1.004 319 D CA 0.211 54.098 54.000 -0.190 0.000 0.880 319 D CB 0.137 40.780 40.800 -0.263 0.000 0.911 319 D HN 0.207 nan 8.370 nan 0.000 0.528 320 L N 0.606 121.636 121.223 -0.321 0.000 2.083 320 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 320 L C 1.900 178.665 176.870 -0.176 0.000 1.083 320 L CA 0.939 55.601 54.840 -0.296 0.000 0.752 320 L CB -0.174 41.706 42.059 -0.298 0.000 0.899 320 L HN -0.108 nan 8.230 nan 0.000 0.433 321 D N -0.070 120.256 120.400 -0.123 0.000 2.117 321 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 321 D C 2.259 178.550 176.300 -0.014 0.000 0.987 321 D CA 1.097 55.062 54.000 -0.060 0.000 0.829 321 D CB -0.076 40.698 40.800 -0.044 0.000 0.961 321 D HN 0.192 nan 8.370 nan 0.000 0.460 322 R N 0.558 121.073 120.500 0.024 0.000 2.092 322 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 322 R C 2.109 178.518 176.300 0.182 0.000 1.119 322 R CA 1.248 57.423 56.100 0.125 0.000 0.970 322 R CB -0.069 30.363 30.300 0.218 0.000 0.864 322 R HN 0.084 nan 8.270 nan 0.000 0.440 323 A N 0.683 123.562 122.820 0.099 0.000 1.877 323 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 323 A C 2.348 179.964 177.584 0.053 0.000 1.186 323 A CA 1.683 53.775 52.037 0.092 0.000 0.620 323 A CB -0.856 17.994 19.000 -0.250 0.000 0.822 323 A HN 0.510 nan 8.150 nan 0.000 0.443 324 A N 0.078 122.895 122.820 -0.005 0.000 1.908 324 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 324 A C 1.779 179.375 177.584 0.020 0.000 1.181 324 A CA 1.965 53.999 52.037 -0.006 0.000 0.627 324 A CB -0.623 18.362 19.000 -0.025 0.000 0.818 324 A HN 0.485 nan 8.150 nan 0.000 0.445 325 D N 0.141 120.562 120.400 0.034 0.000 2.084 325 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 325 D C 1.873 178.205 176.300 0.053 0.000 0.990 325 D CA 1.408 55.431 54.000 0.039 0.000 0.826 325 D CB -0.449 40.376 40.800 0.041 0.000 0.971 325 D HN 0.524 nan 8.370 nan 0.000 0.453 326 I N 1.272 121.889 120.570 0.079 0.000 2.208 326 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 326 I C 2.482 178.651 176.117 0.087 0.000 1.097 326 I CA 1.071 62.421 61.300 0.083 0.000 1.363 326 I CB -0.256 37.808 38.000 0.107 0.000 1.051 326 I HN -0.078 nan 8.210 nan 0.000 0.413 327 A N 0.453 123.324 122.820 0.085 0.000 1.940 327 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 327 A C 1.977 179.621 177.584 0.100 0.000 1.176 327 A CA 1.575 53.664 52.037 0.087 0.000 0.631 327 A CB -0.579 18.450 19.000 0.049 0.000 0.814 327 A HN 0.367 nan 8.150 nan 0.000 0.446 328 L N -0.899 120.360 121.223 0.059 0.000 2.611 328 L HA 0.250 4.590 4.340 -0.000 0.000 0.229 328 L C 2.411 179.308 176.870 0.045 0.000 1.137 328 L CA 0.884 55.748 54.840 0.039 0.000 0.901 328 L CB -0.221 41.843 42.059 0.007 0.000 1.098 328 L HN 0.343 nan 8.230 nan 0.000 0.456 329 A N -1.906 120.951 122.820 0.062 0.000 2.014 329 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 329 A C 1.379 178.998 177.584 0.058 0.000 1.163 329 A CA 0.897 52.965 52.037 0.052 0.000 0.652 329 A CB -0.070 18.960 19.000 0.050 0.000 0.808 329 A HN 0.301 nan 8.150 nan 0.000 0.449 330 S N 0.068 115.823 115.700 0.091 0.000 2.521 330 S HA 0.614 5.084 4.470 -0.000 0.000 0.295 330 S C -3.068 171.626 174.600 0.156 0.000 1.098 330 S CA -1.572 56.693 58.200 0.108 0.000 0.999 330 S CB 1.576 64.843 63.200 0.111 0.000 1.034 330 S HN 0.178 nan 8.310 nan 0.000 0.483 331 P HA 0.530 nan 4.420 nan 0.000 0.286 331 P C -1.676 175.735 177.300 0.184 0.000 1.261 331 P CA -0.296 62.832 63.100 0.046 0.000 0.821 331 P CB 0.592 32.302 31.700 0.018 0.000 1.013 332 Y N -2.437 117.900 120.300 0.061 0.000 2.641 332 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 332 Y C -1.567 174.422 175.900 0.147 0.000 1.174 332 Y CA -1.743 56.422 58.100 0.110 0.000 1.057 332 Y CB 0.284 38.800 38.460 0.094 0.000 1.322 332 Y HN 0.413 nan 8.280 nan 0.000 0.457 333 W N 3.604 124.995 121.300 0.151 0.000 2.253 333 W HA 0.491 5.151 4.660 -0.000 0.000 0.322 333 W C -0.768 175.850 176.519 0.165 0.000 1.342 333 W CA 0.690 58.087 57.345 0.087 0.000 1.218 333 W CB 0.772 30.296 29.460 0.106 0.000 1.205 333 W HN 0.760 nan 8.180 nan 0.000 0.551 334 N N 5.417 123.590 118.700 -0.878 0.000 2.264 334 N HA 0.410 5.150 4.740 -0.000 0.000 0.288 334 N C -2.050 172.672 175.510 -1.312 0.000 1.094 334 N CA -1.685 50.915 53.050 -0.750 0.000 0.817 334 N CB 2.502 40.807 38.487 -0.303 0.000 1.604 334 N HN 0.015 nan 8.380 nan 0.000 0.473 335 P HA -0.142 nan 4.420 nan 0.000 0.215 335 P C -0.461 176.589 177.300 -0.416 0.000 1.157 335 P CA 1.203 63.877 63.100 -0.712 0.000 0.868 335 P CB 0.179 31.647 31.700 -0.387 0.000 0.788 336 R N 0.066 120.394 120.500 -0.285 0.000 2.265 336 R HA 0.323 4.663 4.340 -0.000 0.000 0.319 336 R C -2.490 173.746 176.300 -0.106 0.000 1.006 336 R CA -2.298 53.700 56.100 -0.169 0.000 0.880 336 R CB 0.392 30.590 30.300 -0.169 0.000 1.077 336 R HN -0.070 nan 8.270 nan 0.000 0.454 337 P HA -0.085 nan 4.420 nan 0.000 0.265 337 P C -0.588 176.727 177.300 0.024 0.000 1.187 337 P CA 0.180 63.221 63.100 -0.098 0.000 0.766 337 P CB 0.370 32.023 31.700 -0.079 0.000 0.820 338 I N 3.524 124.065 120.570 -0.050 0.000 2.352 338 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 338 I C 0.829 176.949 176.117 0.005 0.000 1.036 338 I CA 0.213 61.495 61.300 -0.030 0.000 1.336 338 I CB -0.242 37.648 38.000 -0.185 0.000 1.407 338 I HN 0.387 nan 8.210 nan 0.000 0.497 339 E N 5.253 125.504 120.200 0.086 0.000 2.272 339 E HA 0.363 4.713 4.350 -0.000 0.000 0.269 339 E C 0.516 177.146 176.600 0.050 0.000 0.877 339 E CA -0.779 55.656 56.400 0.058 0.000 0.755 339 E CB 2.809 32.551 29.700 0.069 0.000 1.192 339 E HN 0.386 nan 8.360 nan 0.000 0.422 340 R N 2.121 122.633 120.500 0.020 0.000 2.080 340 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 340 R C 1.867 178.180 176.300 0.022 0.000 1.137 340 R CA 2.039 58.145 56.100 0.011 0.000 0.943 340 R CB 0.097 30.399 30.300 0.003 0.000 0.846 340 R HN 0.699 nan 8.270 nan 0.000 0.431 341 E N -0.156 120.060 120.200 0.027 0.000 2.033 341 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 341 E C -0.889 175.741 176.600 0.050 0.000 1.011 341 E CA 1.708 58.124 56.400 0.026 0.000 0.815 341 E CB -0.419 29.292 29.700 0.018 0.000 0.755 341 E HN 0.356 nan 8.360 nan 0.000 0.451 342 P HA -0.110 nan 4.420 nan 0.000 0.222 342 P C 1.424 178.841 177.300 0.195 0.000 1.153 342 P CA 0.843 64.039 63.100 0.160 0.000 0.798 342 P CB -0.010 31.817 31.700 0.211 0.000 0.796 343 I N 0.337 120.978 120.570 0.120 0.000 2.252 343 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 343 I C 2.619 178.727 176.117 -0.015 0.000 1.102 343 I CA 1.245 62.530 61.300 -0.025 0.000 1.385 343 I CB -1.122 36.814 38.000 -0.107 0.000 1.064 343 I HN -0.029 nan 8.210 nan 0.000 0.414 344 R N 1.786 122.283 120.500 -0.005 0.000 2.092 344 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 344 R C 2.206 178.494 176.300 -0.020 0.000 1.119 344 R CA 1.758 57.843 56.100 -0.025 0.000 0.970 344 R CB -0.653 29.633 30.300 -0.024 0.000 0.864 344 R HN 0.300 nan 8.270 nan 0.000 0.440 345 A N 0.816 123.642 122.820 0.009 0.000 1.898 345 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 345 A C 2.231 179.822 177.584 0.011 0.000 1.181 345 A CA 1.367 53.411 52.037 0.012 0.000 0.620 345 A CB -0.741 18.278 19.000 0.032 0.000 0.819 345 A HN 0.440 nan 8.150 nan 0.000 0.442 346 L N -0.391 120.857 121.223 0.042 0.000 1.990 346 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 346 L C 2.422 179.256 176.870 -0.060 0.000 1.072 346 L CA 1.838 56.701 54.840 0.038 0.000 0.755 346 L CB -0.316 41.792 42.059 0.081 0.000 0.889 346 L HN 0.427 nan 8.230 nan 0.000 0.432 347 L N -0.399 120.791 121.223 -0.054 0.000 2.079 347 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 347 L C 2.685 179.518 176.870 -0.061 0.000 1.081 347 L CA 1.345 56.142 54.840 -0.073 0.000 0.752 347 L CB -0.483 41.526 42.059 -0.084 0.000 0.896 347 L HN 0.410 nan 8.230 nan 0.000 0.433 348 Q N 0.002 119.769 119.800 -0.054 0.000 2.084 348 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 348 Q C 2.209 178.202 176.000 -0.012 0.000 0.978 348 Q CA 1.979 57.773 55.803 -0.015 0.000 0.844 348 Q CB -0.214 28.510 28.738 -0.023 0.000 0.898 348 Q HN 0.453 nan 8.270 nan 0.000 0.426 349 A N -0.022 122.734 122.820 -0.108 0.000 1.930 349 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 349 A C 2.235 179.570 177.584 -0.416 0.000 1.175 349 A CA 1.680 53.597 52.037 -0.201 0.000 0.627 349 A CB -1.016 17.875 19.000 -0.182 0.000 0.815 349 A HN 0.478 nan 8.150 nan 0.000 0.443 350 A N -1.618 120.867 122.820 -0.558 0.000 1.930 350 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 350 A C 2.110 179.651 177.584 -0.070 0.000 1.175 350 A CA 1.539 53.348 52.037 -0.380 0.000 0.627 350 A CB -0.735 18.148 19.000 -0.195 0.000 0.815 350 A HN 0.728 nan 8.150 nan 0.000 0.443 351 Y N 0.726 120.944 120.300 -0.137 0.000 2.200 351 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 351 Y C 2.038 177.913 175.900 -0.042 0.000 1.137 351 Y CA 2.192 60.243 58.100 -0.082 0.000 1.163 351 Y CB -0.082 38.322 38.460 -0.092 0.000 0.988 351 Y HN 0.439 nan 8.280 nan 0.000 0.518 352 E N -0.743 119.428 120.200 -0.047 0.000 2.385 352 E HA 0.131 4.481 4.350 -0.000 0.000 0.194 352 E C 1.147 177.732 176.600 -0.024 0.000 1.013 352 E CA 0.475 56.831 56.400 -0.074 0.000 0.866 352 E CB 0.034 29.756 29.700 0.037 0.000 0.832 352 E HN 0.579 nan 8.360 nan 0.000 0.500 353 G N 1.670 110.495 108.800 0.042 0.000 2.225 353 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 353 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 353 G C 0.139 175.210 174.900 0.285 0.000 1.060 353 G CA 0.053 45.286 45.100 0.222 0.000 0.833 353 G HN 0.132 nan 8.290 nan 0.000 0.498 354 V N 0.911 120.924 119.914 0.165 0.000 2.470 354 V HA 0.224 4.344 4.120 -0.000 0.000 0.276 354 V C 1.429 177.464 176.094 -0.098 0.000 1.040 354 V CA -0.181 62.148 62.300 0.049 0.000 1.008 354 V CB 1.093 32.932 31.823 0.026 0.000 0.990 354 V HN 0.584 nan 8.190 nan 0.000 0.477 355 R N 6.562 126.745 120.500 -0.528 0.000 2.484 355 R HA 0.170 4.510 4.340 -0.000 0.000 0.293 355 R C -2.315 173.664 176.300 -0.535 0.000 1.023 355 R CA -1.113 54.253 56.100 -1.222 0.000 1.037 355 R CB 0.477 30.152 30.300 -1.042 0.000 0.951 355 R HN 0.467 nan 8.270 nan 0.000 0.418 356 P HA 0.022 nan 4.420 nan 0.000 0.269 356 P C -0.781 176.418 177.300 -0.167 0.000 1.215 356 P CA -0.182 62.798 63.100 -0.200 0.000 0.780 356 P CB 0.537 32.131 31.700 -0.176 0.000 0.898 357 D N 0.000 120.343 120.400 -0.096 0.000 6.856 357 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 357 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 357 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 357 D HN 0.000 nan 8.370 nan 0.000 0.683