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 1onh_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVSEKQLAEV VANTVTPLMK AQSVPGMAVA VIYQGKPHYY TFGKADIAAN DATA SEQUENCE KPVTPQTLFE LGSISKTFTG VLGGDAIARG EISLDDPVTR YWPQLTGKQW DATA SEQUENCE QGIRMLDLAT YTAGGLPLQV PDEVTDNASL LRFYQNWQPQ WKPGTTRLYA DATA SEQUENCE NASIGLFGAL AVKPSGMPYE QAMTTRVLKP LKLDHTWINV PKAEEAHYAW DATA SEQUENCE GYRDGKAVRA VRVSPGMLDA QAYGVKTNVQ DMANWVMANM APENVADASL DATA SEQUENCE KQGIALAQSR YWRIGSMYQG LGWEMLNWPV EANTVVEGSD SKVALAPLPV DATA SEQUENCE AEVNPPAPPV KASWVHKTGS TGGFGSYVAF IPEKQIGIVM LANTSYPNPA DATA SEQUENCE RVEAAYHILE ALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.358 177.300 0.096 0.000 1.155 2 P CA 0.000 63.151 63.100 0.085 0.000 0.800 2 P CB 0.000 31.760 31.700 0.100 0.000 0.726 3 V N 1.145 121.134 119.914 0.125 0.000 2.572 3 V HA 0.367 4.468 4.120 -0.032 0.000 0.291 3 V C 1.230 177.409 176.094 0.141 0.000 1.039 3 V CA 0.345 62.684 62.300 0.065 0.000 1.055 3 V CB 0.994 32.769 31.823 -0.079 0.000 0.969 3 V HN 0.814 nan 8.190 nan 0.000 0.482 4 S N 3.315 119.065 115.700 0.083 0.000 2.614 4 S HA 0.239 4.690 4.470 -0.032 0.000 0.265 4 S C 0.877 175.533 174.600 0.093 0.000 1.303 4 S CA -0.466 57.792 58.200 0.096 0.000 1.000 4 S CB 0.868 64.105 63.200 0.061 0.000 0.935 4 S HN 0.727 nan 8.310 nan 0.000 0.551 5 E N 0.601 120.866 120.200 0.109 0.000 2.110 5 E HA -0.187 4.143 4.350 -0.032 0.000 0.193 5 E C 1.914 178.567 176.600 0.089 0.000 0.988 5 E CA 1.178 57.638 56.400 0.100 0.000 0.804 5 E CB -0.153 29.635 29.700 0.146 0.000 0.745 5 E HN 0.767 nan 8.360 nan 0.000 0.458 6 K N 1.134 121.580 120.400 0.076 0.000 2.032 6 K HA -0.239 4.062 4.320 -0.032 0.000 0.209 6 K C 2.109 178.736 176.600 0.044 0.000 1.048 6 K CA 1.578 57.905 56.287 0.067 0.000 0.927 6 K CB 0.076 32.609 32.500 0.055 0.000 0.712 6 K HN 0.067 nan 8.250 nan 0.000 0.441 7 Q N 0.229 120.043 119.800 0.023 0.000 2.079 7 Q HA -0.149 4.172 4.340 -0.032 0.000 0.200 7 Q C 2.126 178.101 176.000 -0.042 0.000 0.974 7 Q CA 1.250 57.050 55.803 -0.006 0.000 0.840 7 Q CB -0.124 28.606 28.738 -0.013 0.000 0.898 7 Q HN 0.257 nan 8.270 nan 0.000 0.430 8 L N 0.716 121.901 121.223 -0.064 0.000 2.046 8 L HA -0.105 4.216 4.340 -0.032 0.000 0.208 8 L C 2.129 178.927 176.870 -0.119 0.000 1.077 8 L CA 2.055 56.816 54.840 -0.132 0.000 0.747 8 L CB -0.806 41.141 42.059 -0.186 0.000 0.896 8 L HN 0.125 nan 8.230 nan 0.000 0.432 9 A N -0.775 122.045 122.820 0.001 0.000 1.933 9 A HA -0.225 4.076 4.320 -0.032 0.000 0.218 9 A C 2.155 179.715 177.584 -0.040 0.000 1.175 9 A CA 1.831 53.878 52.037 0.016 0.000 0.628 9 A CB -0.600 18.530 19.000 0.218 0.000 0.814 9 A HN 0.633 nan 8.150 nan 0.000 0.444 10 E N -0.409 119.787 120.200 -0.006 0.000 2.047 10 E HA -0.116 4.214 4.350 -0.032 0.000 0.191 10 E C 2.000 178.589 176.600 -0.018 0.000 0.987 10 E CA 1.247 57.650 56.400 0.004 0.000 0.799 10 E CB -0.303 29.406 29.700 0.015 0.000 0.752 10 E HN 0.384 nan 8.360 nan 0.000 0.449 11 V N 1.091 120.976 119.914 -0.048 0.000 2.287 11 V HA -0.260 3.841 4.120 -0.032 0.000 0.248 11 V C 2.347 178.410 176.094 -0.052 0.000 1.053 11 V CA 1.472 63.749 62.300 -0.038 0.000 1.027 11 V CB -0.446 31.326 31.823 -0.086 0.000 0.646 11 V HN 0.137 nan 8.190 nan 0.000 0.447 12 V N 0.144 119.963 119.914 -0.159 0.000 2.307 12 V HA -0.233 3.868 4.120 -0.032 0.000 0.245 12 V C 2.692 178.735 176.094 -0.085 0.000 1.045 12 V CA 2.037 64.220 62.300 -0.194 0.000 1.024 12 V CB -1.130 30.356 31.823 -0.561 0.000 0.651 12 V HN 0.560 nan 8.190 nan 0.000 0.449 13 A N 0.443 123.261 122.820 -0.004 0.000 1.902 13 A HA -0.207 4.093 4.320 -0.032 0.000 0.217 13 A C 1.976 179.561 177.584 0.000 0.000 1.181 13 A CA 1.954 54.053 52.037 0.105 0.000 0.623 13 A CB -0.662 18.450 19.000 0.186 0.000 0.818 13 A HN 0.587 nan 8.150 nan 0.000 0.443 14 N N -0.416 118.286 118.700 0.002 0.000 2.453 14 N HA -0.059 4.661 4.740 -0.032 0.000 0.183 14 N C 1.407 176.898 175.510 -0.032 0.000 1.041 14 N CA 1.623 54.670 53.050 -0.004 0.000 0.900 14 N CB -0.374 38.124 38.487 0.019 0.000 0.961 14 N HN 0.533 nan 8.380 nan 0.000 0.443 15 T N -0.408 114.124 114.554 -0.036 0.000 2.953 15 T HA 0.091 4.422 4.350 -0.032 0.000 0.247 15 T C 2.113 176.741 174.700 -0.119 0.000 1.029 15 T CA 0.298 62.369 62.100 -0.048 0.000 1.144 15 T CB -0.032 68.864 68.868 0.046 0.000 0.870 15 T HN -0.088 nan 8.240 nan 0.000 0.446 16 V N 1.842 121.632 119.914 -0.208 0.000 2.453 16 V HA -0.130 3.971 4.120 -0.032 0.000 0.247 16 V C 2.780 178.642 176.094 -0.386 0.000 1.048 16 V CA 1.775 63.851 62.300 -0.374 0.000 1.049 16 V CB -1.007 30.382 31.823 -0.724 0.000 0.672 16 V HN 0.502 nan 8.190 nan 0.000 0.457 17 T N 0.779 115.146 114.554 -0.313 0.000 2.708 17 T HA -0.090 4.241 4.350 -0.032 0.000 0.266 17 T C -0.061 174.558 174.700 -0.134 0.000 1.037 17 T CA 1.943 63.929 62.100 -0.190 0.000 1.146 17 T CB -1.226 67.603 68.868 -0.065 0.000 0.865 17 T HN 0.456 nan 8.240 nan 0.000 0.435 18 P HA -0.001 nan 4.420 nan 0.000 0.217 18 P C 1.674 178.907 177.300 -0.113 0.000 1.150 18 P CA 0.596 63.641 63.100 -0.092 0.000 0.832 18 P CB -0.204 31.449 31.700 -0.078 0.000 0.787 19 L N -1.111 120.026 121.223 -0.143 0.000 2.017 19 L HA -0.099 4.221 4.340 -0.032 0.000 0.208 19 L C 2.424 179.159 176.870 -0.225 0.000 1.073 19 L CA 1.985 56.723 54.840 -0.170 0.000 0.745 19 L CB -1.117 40.835 42.059 -0.179 0.000 0.894 19 L HN -0.170 nan 8.230 nan 0.000 0.432 20 M N -0.898 118.565 119.600 -0.228 0.000 2.213 20 M HA -0.197 4.263 4.480 -0.032 0.000 0.263 20 M C 2.309 178.527 176.300 -0.137 0.000 1.062 20 M CA 1.555 56.731 55.300 -0.207 0.000 1.105 20 M CB -0.386 32.116 32.600 -0.164 0.000 1.385 20 M HN 0.222 nan 8.290 nan 0.000 0.417 21 K N 0.715 121.051 120.400 -0.107 0.000 2.002 21 K HA -0.126 4.175 4.320 -0.032 0.000 0.209 21 K C 1.976 178.534 176.600 -0.070 0.000 1.048 21 K CA 1.615 57.859 56.287 -0.072 0.000 0.930 21 K CB -0.100 32.367 32.500 -0.055 0.000 0.714 21 K HN 0.291 nan 8.250 nan 0.000 0.438 22 A N 0.748 123.521 122.820 -0.080 0.000 1.969 22 A HA -0.117 4.184 4.320 -0.032 0.000 0.218 22 A C 1.722 179.273 177.584 -0.055 0.000 1.169 22 A CA 1.181 53.182 52.037 -0.060 0.000 0.635 22 A CB -0.098 18.868 19.000 -0.056 0.000 0.810 22 A HN 0.352 nan 8.150 nan 0.000 0.445 23 Q N -0.590 119.153 119.800 -0.094 0.000 2.247 23 Q HA 0.180 4.501 4.340 -0.032 0.000 0.204 23 Q C -0.009 175.954 176.000 -0.062 0.000 0.872 23 Q CA 0.507 56.263 55.803 -0.077 0.000 0.951 23 Q CB 0.305 28.929 28.738 -0.190 0.000 1.099 23 Q HN 0.563 nan 8.270 nan 0.000 0.501 24 S N 0.086 115.746 115.700 -0.067 0.000 3.628 24 S HA -0.111 4.340 4.470 -0.032 0.000 0.373 24 S C 0.119 174.688 174.600 -0.051 0.000 0.968 24 S CA 0.286 58.456 58.200 -0.050 0.000 1.215 24 S CB -1.637 61.549 63.200 -0.024 0.000 0.912 24 S HN 0.190 nan 8.310 nan 0.000 0.495 25 V N 1.644 121.506 119.914 -0.086 0.000 2.408 25 V HA 0.159 4.260 4.120 -0.032 0.000 0.267 25 V C -0.863 175.219 176.094 -0.020 0.000 1.047 25 V CA -1.501 60.765 62.300 -0.057 0.000 0.937 25 V CB 1.063 32.794 31.823 -0.155 0.000 0.999 25 V HN 0.195 nan 8.190 nan 0.000 0.472 26 P HA 0.057 nan 4.420 nan 0.000 0.216 26 P C 0.639 177.986 177.300 0.079 0.000 1.153 26 P CA 0.981 64.061 63.100 -0.035 0.000 0.844 26 P CB 0.298 31.892 31.700 -0.177 0.000 0.787 27 G N -1.358 107.551 108.800 0.181 0.000 2.706 27 G HA2 0.700 4.641 3.960 -0.032 0.000 0.297 27 G HA3 0.700 4.641 3.960 -0.032 0.000 0.297 27 G C -1.582 173.552 174.900 0.389 0.000 1.403 27 G CA -0.416 44.861 45.100 0.295 0.000 0.954 27 G HN -0.162 nan 8.290 nan 0.000 0.500 28 M N 0.586 120.433 119.600 0.413 0.000 2.421 28 M HA 0.615 5.076 4.480 -0.032 0.000 0.287 28 M C -0.636 175.911 176.300 0.411 0.000 1.183 28 M CA -0.792 54.714 55.300 0.344 0.000 0.916 28 M CB 2.762 35.496 32.600 0.224 0.000 1.701 28 M HN 0.728 nan 8.290 nan 0.000 0.470 29 A N 2.635 125.568 122.820 0.189 0.000 2.318 29 A HA 0.851 5.151 4.320 -0.032 0.000 0.317 29 A C -1.013 176.705 177.584 0.222 0.000 1.159 29 A CA -0.617 51.561 52.037 0.235 0.000 0.799 29 A CB 1.076 20.202 19.000 0.209 0.000 1.194 29 A HN 0.583 nan 8.150 nan 0.000 0.479 30 V N 1.299 121.436 119.914 0.372 0.000 2.604 30 V HA 0.799 4.900 4.120 -0.032 0.000 0.305 30 V C 0.264 176.611 176.094 0.422 0.000 1.043 30 V CA -0.321 62.208 62.300 0.381 0.000 0.888 30 V CB 1.693 33.785 31.823 0.450 0.000 0.995 30 V HN 1.270 nan 8.190 nan 0.000 0.429 31 A N 3.873 126.885 122.820 0.319 0.000 2.355 31 A HA 0.895 5.196 4.320 -0.032 0.000 0.317 31 A C -1.018 176.677 177.584 0.187 0.000 1.094 31 A CA -0.569 51.595 52.037 0.212 0.000 0.764 31 A CB 1.762 20.846 19.000 0.139 0.000 1.230 31 A HN 0.664 nan 8.150 nan 0.000 0.448 32 V N 3.685 123.721 119.914 0.205 0.000 2.459 32 V HA 0.376 4.476 4.120 -0.032 0.000 0.295 32 V C -0.511 175.684 176.094 0.167 0.000 1.029 32 V CA -0.611 61.790 62.300 0.169 0.000 0.874 32 V CB 1.530 33.456 31.823 0.171 0.000 0.985 32 V HN 0.702 nan 8.190 nan 0.000 0.438 33 I N 5.325 125.956 120.570 0.101 0.000 2.315 33 I HA 0.453 4.603 4.170 -0.032 0.000 0.291 33 I C -0.693 175.542 176.117 0.196 0.000 1.006 33 I CA -0.404 60.952 61.300 0.094 0.000 1.265 33 I CB 0.565 38.549 38.000 -0.027 0.000 1.387 33 I HN 0.708 nan 8.210 nan 0.000 0.475 34 Y N 5.502 125.864 120.300 0.103 0.000 2.436 34 Y HA 0.240 4.770 4.550 -0.033 0.000 0.327 34 Y C -0.017 175.951 175.900 0.115 0.000 1.138 34 Y CA -1.070 57.064 58.100 0.056 0.000 1.042 34 Y CB 1.332 39.767 38.460 -0.042 0.000 1.302 34 Y HN 0.709 nan 8.280 nan 0.000 0.439 35 Q N 4.324 123.909 119.800 -0.359 0.000 2.453 35 Q HA -0.225 4.095 4.340 -0.032 0.000 0.294 35 Q C 0.968 176.873 176.000 -0.159 0.000 1.295 35 Q CA 1.384 56.973 55.803 -0.357 0.000 0.853 35 Q CB -1.655 26.755 28.738 -0.547 0.000 1.193 35 Q HN 1.666 nan 8.270 nan 0.000 0.461 36 G N -0.078 108.656 108.800 -0.110 0.000 2.159 36 G HA2 -0.354 3.586 3.960 -0.032 0.000 0.256 36 G HA3 -0.354 3.586 3.960 -0.032 0.000 0.256 36 G C -0.008 174.830 174.900 -0.104 0.000 0.977 36 G CA 0.764 45.804 45.100 -0.101 0.000 0.652 36 G HN 0.601 nan 8.290 nan 0.000 0.531 37 K N -1.077 119.257 120.400 -0.110 0.000 2.536 37 K HA 0.727 5.028 4.320 -0.032 0.000 0.269 37 K C -3.593 172.845 176.600 -0.270 0.000 0.965 37 K CA -2.345 53.825 56.287 -0.196 0.000 0.860 37 K CB 2.600 34.946 32.500 -0.256 0.000 1.423 37 K HN -0.010 nan 8.250 nan 0.000 0.438 38 P HA 0.229 nan 4.420 nan 0.000 0.282 38 P C -1.283 175.524 177.300 -0.822 0.000 1.249 38 P CA -0.299 62.508 63.100 -0.488 0.000 0.806 38 P CB 0.499 31.863 31.700 -0.560 0.000 0.984 39 H N 1.911 120.678 119.070 -0.505 0.000 2.547 39 H HA 0.324 4.861 4.556 -0.032 0.000 0.342 39 H C -0.787 174.120 175.328 -0.701 0.000 1.048 39 H CA -0.210 55.554 56.048 -0.474 0.000 1.204 39 H CB 1.004 30.695 29.762 -0.119 0.000 1.493 39 H HN 0.424 nan 8.280 nan 0.000 0.511 40 Y N 1.971 122.003 120.300 -0.446 0.000 2.377 40 Y HA 0.324 4.854 4.550 -0.033 0.000 0.339 40 Y C -0.673 174.804 175.900 -0.706 0.000 1.011 40 Y CA -0.773 57.101 58.100 -0.377 0.000 1.093 40 Y CB 1.284 39.642 38.460 -0.170 0.000 1.201 40 Y HN 0.463 nan 8.280 nan 0.000 0.455 41 Y N 0.444 120.885 120.300 0.234 0.000 2.386 41 Y HA 0.551 5.082 4.550 -0.032 0.000 0.334 41 Y C -0.221 175.655 175.900 -0.041 0.000 1.002 41 Y CA -1.301 56.834 58.100 0.058 0.000 1.068 41 Y CB 2.070 40.646 38.460 0.193 0.000 1.203 41 Y HN 0.557 nan 8.280 nan 0.000 0.443 42 T N -0.167 114.264 114.554 -0.205 0.000 2.863 42 T HA 0.855 5.185 4.350 -0.032 0.000 0.285 42 T C -1.118 173.279 174.700 -0.504 0.000 1.009 42 T CA -0.819 61.206 62.100 -0.124 0.000 0.989 42 T CB 1.349 70.229 68.868 0.021 0.000 1.004 42 T HN 0.277 nan 8.240 nan 0.000 0.455 43 F N 0.525 120.583 119.950 0.180 0.000 2.569 43 F HA 0.709 5.216 4.527 -0.033 0.000 0.312 43 F C 1.057 176.940 175.800 0.138 0.000 1.109 43 F CA 0.047 58.131 58.000 0.141 0.000 0.919 43 F CB 1.994 41.065 39.000 0.119 0.000 1.211 43 F HN 1.240 nan 8.300 nan 0.000 0.446 44 G N 2.493 111.450 108.800 0.262 0.000 2.562 44 G HA2 -0.128 3.813 3.960 -0.032 0.000 0.250 44 G HA3 -0.128 3.813 3.960 -0.032 0.000 0.250 44 G C -1.263 173.735 174.900 0.162 0.000 1.269 44 G CA -0.800 44.412 45.100 0.187 0.000 0.919 44 G HN 0.510 nan 8.290 nan 0.000 0.574 45 K N 0.374 120.858 120.400 0.140 0.000 2.244 45 K HA 0.707 5.007 4.320 -0.032 0.000 0.260 45 K C 1.033 177.738 176.600 0.176 0.000 0.951 45 K CA -0.108 56.254 56.287 0.125 0.000 0.826 45 K CB 1.551 34.086 32.500 0.059 0.000 1.108 45 K HN 0.966 nan 8.250 nan 0.000 0.433 46 A N 1.556 124.483 122.820 0.178 0.000 2.021 46 A HA -0.054 4.247 4.320 -0.032 0.000 0.216 46 A C 0.264 178.019 177.584 0.284 0.000 1.163 46 A CA 1.176 53.324 52.037 0.186 0.000 0.676 46 A CB 0.105 19.175 19.000 0.116 0.000 0.818 46 A HN 0.655 nan 8.150 nan 0.000 0.453 47 D N -1.147 119.412 120.400 0.266 0.000 2.478 47 D HA 0.366 4.987 4.640 -0.032 0.000 0.240 47 D C 0.569 176.980 176.300 0.184 0.000 1.364 47 D CA -0.452 53.744 54.000 0.327 0.000 0.987 47 D CB 0.561 41.551 40.800 0.317 0.000 1.328 47 D HN 0.111 nan 8.370 nan 0.000 0.584 48 I N 2.132 122.792 120.570 0.149 0.000 2.142 48 I HA -0.204 3.947 4.170 -0.032 0.000 0.240 48 I C 2.484 178.605 176.117 0.007 0.000 1.078 48 I CA 1.296 62.589 61.300 -0.011 0.000 1.343 48 I CB -0.128 37.754 38.000 -0.197 0.000 1.046 48 I HN 0.444 nan 8.210 nan 0.000 0.405 49 A N 0.700 123.528 122.820 0.013 0.000 1.908 49 A HA -0.129 4.171 4.320 -0.032 0.000 0.218 49 A C 2.337 179.920 177.584 -0.001 0.000 1.181 49 A CA 1.977 54.003 52.037 -0.019 0.000 0.627 49 A CB -0.731 18.231 19.000 -0.063 0.000 0.818 49 A HN 0.460 nan 8.150 nan 0.000 0.445 50 A N -1.546 121.289 122.820 0.026 0.000 2.251 50 A HA 0.279 4.580 4.320 -0.032 0.000 0.209 50 A C 0.891 178.500 177.584 0.043 0.000 1.187 50 A CA 0.712 52.771 52.037 0.036 0.000 0.823 50 A CB -0.521 18.516 19.000 0.062 0.000 0.846 50 A HN 0.654 nan 8.150 nan 0.000 0.486 51 N N -0.466 118.260 118.700 0.042 0.000 2.725 51 N HA -0.160 4.560 4.740 -0.032 0.000 0.251 51 N C -0.674 174.870 175.510 0.056 0.000 1.031 51 N CA 1.048 54.122 53.050 0.041 0.000 0.720 51 N CB -1.537 36.965 38.487 0.026 0.000 0.930 51 N HN 0.631 nan 8.380 nan 0.000 0.543 52 K N 0.805 121.253 120.400 0.080 0.000 2.211 52 K HA 0.353 4.654 4.320 -0.032 0.000 0.275 52 K C -2.206 174.453 176.600 0.098 0.000 1.024 52 K CA -1.661 54.679 56.287 0.089 0.000 0.887 52 K CB 1.203 33.766 32.500 0.106 0.000 1.084 52 K HN 0.169 nan 8.250 nan 0.000 0.463 53 P HA 0.050 nan 4.420 nan 0.000 0.276 53 P C -0.322 177.053 177.300 0.125 0.000 1.244 53 P CA -0.496 62.664 63.100 0.100 0.000 0.801 53 P CB 0.782 32.529 31.700 0.078 0.000 1.006 54 V N 2.098 122.108 119.914 0.160 0.000 2.585 54 V HA 0.203 4.303 4.120 -0.032 0.000 0.296 54 V C 1.252 177.439 176.094 0.155 0.000 1.035 54 V CA 0.743 63.167 62.300 0.207 0.000 1.084 54 V CB 0.131 32.156 31.823 0.336 0.000 0.953 54 V HN 0.867 nan 8.190 nan 0.000 0.483 55 T N 2.585 117.226 114.554 0.145 0.000 2.888 55 T HA 0.508 4.838 4.350 -0.032 0.000 0.288 55 T C -2.351 172.387 174.700 0.063 0.000 1.063 55 T CA -2.086 60.062 62.100 0.079 0.000 1.010 55 T CB 2.121 71.018 68.868 0.049 0.000 1.214 55 T HN 0.349 nan 8.240 nan 0.000 0.533 56 P HA 0.072 nan 4.420 nan 0.000 0.231 56 P C 0.876 178.090 177.300 -0.144 0.000 1.158 56 P CA 0.759 63.772 63.100 -0.144 0.000 0.763 56 P CB 0.002 31.486 31.700 -0.360 0.000 0.805 57 Q N -1.892 117.831 119.800 -0.129 0.000 2.356 57 Q HA 0.088 4.409 4.340 -0.032 0.000 0.205 57 Q C 0.183 176.115 176.000 -0.113 0.000 0.901 57 Q CA 0.199 55.857 55.803 -0.242 0.000 0.938 57 Q CB -0.066 28.395 28.738 -0.462 0.000 1.081 57 Q HN 0.134 nan 8.270 nan 0.000 0.517 58 T N 2.021 116.610 114.554 0.058 0.000 2.902 58 T HA 0.123 4.454 4.350 -0.032 0.000 0.301 58 T C 0.090 174.844 174.700 0.091 0.000 1.012 58 T CA 0.220 62.370 62.100 0.082 0.000 1.151 58 T CB 0.326 69.234 68.868 0.066 0.000 0.946 58 T HN 0.128 nan 8.240 nan 0.000 0.542 59 L N 4.049 125.298 121.223 0.042 0.000 2.305 59 L HA 0.499 4.820 4.340 -0.032 0.000 0.281 59 L C -0.393 176.430 176.870 -0.078 0.000 1.085 59 L CA -0.474 54.390 54.840 0.040 0.000 0.813 59 L CB 0.290 42.315 42.059 -0.056 0.000 1.157 59 L HN 0.526 nan 8.230 nan 0.000 0.436 60 F N 0.318 120.291 119.950 0.040 0.000 2.538 60 F HA 0.373 4.880 4.527 -0.033 0.000 0.325 60 F C 0.354 175.933 175.800 -0.368 0.000 1.066 60 F CA -0.924 57.041 58.000 -0.057 0.000 0.946 60 F CB 1.415 40.539 39.000 0.207 0.000 1.199 60 F HN 0.395 nan 8.300 nan 0.000 0.473 61 E N 2.494 122.239 120.200 -0.759 0.000 2.257 61 E HA 0.169 4.500 4.350 -0.032 0.000 0.278 61 E C 0.451 177.007 176.600 -0.073 0.000 1.049 61 E CA -0.052 56.074 56.400 -0.457 0.000 0.876 61 E CB 0.905 30.253 29.700 -0.586 0.000 1.035 61 E HN 0.622 nan 8.360 nan 0.000 0.419 62 L N 2.917 124.143 121.223 0.005 0.000 2.418 62 L HA 0.037 4.357 4.340 -0.032 0.000 0.218 62 L C 1.452 178.402 176.870 0.133 0.000 1.125 62 L CA 0.542 55.439 54.840 0.096 0.000 0.835 62 L CB -0.742 41.367 42.059 0.083 0.000 0.953 62 L HN 0.919 nan 8.230 nan 0.000 0.454 63 G N 0.372 109.251 108.800 0.131 0.000 2.614 63 G HA2 -0.400 3.541 3.960 -0.032 0.000 0.303 63 G HA3 -0.400 3.541 3.960 -0.032 0.000 0.303 63 G C 0.839 175.858 174.900 0.198 0.000 1.270 63 G CA 0.432 45.641 45.100 0.182 0.000 0.988 63 G HN 0.234 nan 8.290 nan 0.000 0.551 64 S N 0.419 116.240 115.700 0.201 0.000 2.547 64 S HA 0.057 4.508 4.470 -0.032 0.000 0.235 64 S C 2.254 176.964 174.600 0.182 0.000 0.980 64 S CA 1.220 59.555 58.200 0.225 0.000 0.941 64 S CB -0.223 63.144 63.200 0.279 0.000 0.763 64 S HN 0.469 nan 8.310 nan 0.000 0.532 65 I N 1.355 122.018 120.570 0.156 0.000 2.756 65 I HA -0.122 4.029 4.170 -0.032 0.000 0.262 65 I C 2.018 178.234 176.117 0.164 0.000 1.225 65 I CA 0.417 61.789 61.300 0.121 0.000 1.472 65 I CB -0.421 37.670 38.000 0.153 0.000 1.094 65 I HN 0.185 nan 8.210 nan 0.000 0.454 66 S N 0.998 116.803 115.700 0.176 0.000 2.407 66 S HA -0.230 4.220 4.470 -0.032 0.000 0.235 66 S C 1.890 176.616 174.600 0.210 0.000 1.036 66 S CA 1.371 59.682 58.200 0.186 0.000 1.013 66 S CB -0.247 63.000 63.200 0.077 0.000 0.820 66 S HN 0.482 nan 8.310 nan 0.000 0.476 67 K N 0.750 121.236 120.400 0.143 0.000 2.280 67 K HA -0.094 4.207 4.320 -0.032 0.000 0.202 67 K C 2.469 179.094 176.600 0.041 0.000 1.047 67 K CA 1.545 57.902 56.287 0.117 0.000 0.942 67 K CB -0.455 32.127 32.500 0.136 0.000 0.739 67 K HN 0.646 nan 8.250 nan 0.000 0.457 68 T N -1.121 113.366 114.554 -0.112 0.000 2.821 68 T HA -0.111 4.220 4.350 -0.032 0.000 0.267 68 T C 1.752 176.461 174.700 0.016 0.000 1.046 68 T CA 0.847 62.714 62.100 -0.388 0.000 1.139 68 T CB -0.393 67.846 68.868 -1.048 0.000 0.871 68 T HN 0.026 nan 8.240 nan 0.000 0.454 69 F N 2.232 122.218 119.950 0.060 0.000 2.146 69 F HA 0.031 4.537 4.527 -0.034 0.000 0.298 69 F C 3.018 178.880 175.800 0.103 0.000 1.096 69 F CA 1.351 59.347 58.000 -0.007 0.000 1.275 69 F CB -1.232 37.587 39.000 -0.301 0.000 1.008 69 F HN 0.135 nan 8.300 nan 0.000 0.480 70 T N -0.434 114.316 114.554 0.326 0.000 2.720 70 T HA -0.173 4.158 4.350 -0.032 0.000 0.268 70 T C 2.375 177.254 174.700 0.299 0.000 1.037 70 T CA 1.483 63.782 62.100 0.331 0.000 1.144 70 T CB -1.093 67.952 68.868 0.295 0.000 0.864 70 T HN 0.455 nan 8.240 nan 0.000 0.444 71 G N 0.952 109.899 108.800 0.244 0.000 2.421 71 G HA2 -0.169 3.772 3.960 -0.032 0.000 0.216 71 G HA3 -0.169 3.772 3.960 -0.032 0.000 0.216 71 G C 1.710 176.765 174.900 0.258 0.000 1.171 71 G CA 0.866 46.107 45.100 0.235 0.000 0.775 71 G HN 0.442 nan 8.290 nan 0.000 0.543 72 V N 0.650 120.728 119.914 0.274 0.000 2.358 72 V HA -0.111 3.989 4.120 -0.032 0.000 0.246 72 V C 2.682 178.900 176.094 0.208 0.000 1.047 72 V CA 1.529 63.992 62.300 0.273 0.000 1.035 72 V CB -0.411 31.648 31.823 0.394 0.000 0.658 72 V HN 0.335 nan 8.190 nan 0.000 0.452 73 L N 1.398 122.732 121.223 0.185 0.000 2.042 73 L HA -0.059 4.262 4.340 -0.032 0.000 0.210 73 L C 2.331 179.236 176.870 0.059 0.000 1.076 73 L CA 2.462 57.351 54.840 0.082 0.000 0.749 73 L CB -1.287 40.772 42.059 0.000 0.000 0.893 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 G N -1.295 107.578 108.800 0.122 0.000 2.418 74 G HA2 -0.188 3.752 3.960 -0.032 0.000 0.217 74 G HA3 -0.188 3.752 3.960 -0.032 0.000 0.217 74 G C 1.534 176.534 174.900 0.166 0.000 1.158 74 G CA 0.545 45.720 45.100 0.124 0.000 0.771 74 G HN 0.592 nan 8.290 nan 0.000 0.545 75 G N 0.706 109.618 108.800 0.188 0.000 2.440 75 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.218 75 G HA3 -0.266 3.675 3.960 -0.032 0.000 0.218 75 G C 1.438 176.397 174.900 0.098 0.000 1.154 75 G CA 1.405 46.594 45.100 0.149 0.000 0.767 75 G HN 0.515 nan 8.290 nan 0.000 0.552 76 D N 0.488 120.937 120.400 0.083 0.000 2.117 76 D HA 0.021 4.642 4.640 -0.032 0.000 0.197 76 D C 2.650 178.966 176.300 0.026 0.000 0.987 76 D CA 1.466 55.495 54.000 0.049 0.000 0.829 76 D CB -0.259 40.566 40.800 0.043 0.000 0.961 76 D HN 0.254 nan 8.370 nan 0.000 0.460 77 A N -0.030 122.796 122.820 0.010 0.000 1.930 77 A HA -0.082 4.219 4.320 -0.032 0.000 0.217 77 A C 2.304 179.892 177.584 0.005 0.000 1.175 77 A CA 0.992 53.018 52.037 -0.019 0.000 0.627 77 A CB -0.717 18.236 19.000 -0.079 0.000 0.815 77 A HN 0.389 nan 8.150 nan 0.000 0.443 78 I N -0.191 120.401 120.570 0.037 0.000 2.179 78 I HA -0.272 3.878 4.170 -0.032 0.000 0.242 78 I C 2.905 179.052 176.117 0.050 0.000 1.088 78 I CA 1.157 62.491 61.300 0.057 0.000 1.357 78 I CB -0.312 37.742 38.000 0.089 0.000 1.051 78 I HN 0.333 nan 8.210 nan 0.000 0.409 79 A N 0.609 123.458 122.820 0.047 0.000 2.015 79 A HA -0.149 4.152 4.320 -0.032 0.000 0.219 79 A C 2.302 179.902 177.584 0.027 0.000 1.163 79 A CA 1.247 53.306 52.037 0.037 0.000 0.646 79 A CB -0.519 18.503 19.000 0.036 0.000 0.806 79 A HN 0.348 nan 8.150 nan 0.000 0.448 80 R N -1.583 118.930 120.500 0.022 0.000 2.276 80 R HA 0.154 4.475 4.340 -0.032 0.000 0.203 80 R C 1.345 177.657 176.300 0.021 0.000 1.017 80 R CA 0.581 56.690 56.100 0.015 0.000 1.010 80 R CB -0.103 30.201 30.300 0.006 0.000 0.900 80 R HN 0.680 nan 8.270 nan 0.000 0.469 81 G N 0.906 109.724 108.800 0.030 0.000 2.141 81 G HA2 -0.295 3.646 3.960 -0.032 0.000 0.242 81 G HA3 -0.295 3.646 3.960 -0.032 0.000 0.242 81 G C 0.511 175.440 174.900 0.049 0.000 0.982 81 G CA 0.406 45.531 45.100 0.041 0.000 0.662 81 G HN 0.425 nan 8.290 nan 0.000 0.527 82 E N -0.531 119.690 120.200 0.035 0.000 2.158 82 E HA 0.242 4.572 4.350 -0.032 0.000 0.191 82 E C 1.523 178.165 176.600 0.070 0.000 0.982 82 E CA 1.166 57.590 56.400 0.040 0.000 0.823 82 E CB 0.173 29.869 29.700 -0.006 0.000 0.766 82 E HN 0.910 nan 8.360 nan 0.000 0.468 83 I N -3.887 116.704 120.570 0.035 0.000 3.191 83 I HA 0.540 4.691 4.170 -0.032 0.000 0.313 83 I C -0.841 175.338 176.117 0.104 0.000 1.193 83 I CA -1.120 60.206 61.300 0.043 0.000 0.968 83 I CB 2.479 40.328 38.000 -0.250 0.000 1.262 83 I HN -0.290 nan 8.210 nan 0.000 0.456 84 S N 2.247 118.049 115.700 0.169 0.000 2.538 84 S HA 0.542 4.993 4.470 -0.032 0.000 0.288 84 S C 0.440 175.138 174.600 0.163 0.000 1.108 84 S CA -0.821 57.468 58.200 0.148 0.000 0.971 84 S CB 1.719 65.006 63.200 0.145 0.000 1.041 84 S HN 0.788 nan 8.310 nan 0.000 0.483 85 L N 2.370 123.671 121.223 0.131 0.000 2.265 85 L HA -0.011 4.309 4.340 -0.032 0.000 0.215 85 L C 1.168 178.113 176.870 0.125 0.000 1.117 85 L CA 0.952 55.858 54.840 0.110 0.000 0.782 85 L CB -0.208 41.870 42.059 0.032 0.000 0.914 85 L HN 0.646 nan 8.230 nan 0.000 0.441 86 D N -0.805 119.671 120.400 0.127 0.000 2.340 86 D HA -0.001 4.620 4.640 -0.032 0.000 0.220 86 D C 0.311 176.697 176.300 0.144 0.000 1.039 86 D CA 0.365 54.439 54.000 0.123 0.000 0.866 86 D CB -0.012 40.846 40.800 0.097 0.000 0.913 86 D HN 0.238 nan 8.370 nan 0.000 0.523 87 D N 1.702 122.212 120.400 0.184 0.000 2.362 87 D HA 0.100 4.720 4.640 -0.032 0.000 0.242 87 D C -2.070 174.358 176.300 0.212 0.000 1.132 87 D CA -1.254 52.865 54.000 0.198 0.000 0.907 87 D CB 0.666 41.652 40.800 0.311 0.000 1.195 87 D HN 0.057 nan 8.370 nan 0.000 0.429 88 P HA -0.000 nan 4.420 nan 0.000 0.275 88 P C 1.045 178.479 177.300 0.224 0.000 1.228 88 P CA -0.358 62.850 63.100 0.180 0.000 0.786 88 P CB 0.979 32.755 31.700 0.126 0.000 0.927 89 V N 2.556 122.633 119.914 0.272 0.000 2.324 89 V HA -0.276 3.825 4.120 -0.032 0.000 0.250 89 V C 2.622 178.829 176.094 0.188 0.000 1.060 89 V CA 3.069 65.532 62.300 0.273 0.000 1.042 89 V CB -2.025 29.960 31.823 0.271 0.000 0.650 89 V HN 0.731 nan 8.190 nan 0.000 0.450 90 T N -1.224 113.397 114.554 0.111 0.000 2.977 90 T HA -0.259 4.072 4.350 -0.032 0.000 0.271 90 T C 1.853 176.544 174.700 -0.016 0.000 1.105 90 T CA 1.410 63.528 62.100 0.030 0.000 1.116 90 T CB -0.508 68.369 68.868 0.016 0.000 0.878 90 T HN 0.503 nan 8.240 nan 0.000 0.509 91 R N -0.045 120.396 120.500 -0.098 0.000 2.159 91 R HA -0.096 4.225 4.340 -0.032 0.000 0.237 91 R C 1.157 177.158 176.300 -0.499 0.000 1.131 91 R CA 1.350 57.238 56.100 -0.354 0.000 0.982 91 R CB -0.286 29.668 30.300 -0.578 0.000 0.868 91 R HN 0.563 nan 8.270 nan 0.000 0.453 92 Y N -2.990 117.348 120.300 0.063 0.000 2.458 92 Y HA 0.151 4.680 4.550 -0.035 0.000 0.256 92 Y C -0.016 175.940 175.900 0.094 0.000 1.159 92 Y CA -0.409 57.714 58.100 0.039 0.000 1.261 92 Y CB 0.661 39.115 38.460 -0.010 0.000 1.119 92 Y HN 0.113 nan 8.280 nan 0.000 0.524 93 W N 2.698 123.984 121.300 -0.024 0.000 1.851 93 W HA 0.382 5.030 4.660 -0.019 0.000 0.303 93 W C -2.479 173.982 176.519 -0.096 0.000 0.969 93 W CA -3.315 53.986 57.345 -0.074 0.000 1.537 93 W CB 0.868 30.242 29.460 -0.143 0.000 1.682 93 W HN -0.155 nan 8.180 nan 0.000 0.367 94 P HA -0.193 nan 4.420 nan 0.000 0.222 94 P C 1.094 178.343 177.300 -0.085 0.000 1.147 94 P CA 1.665 64.766 63.100 0.002 0.000 0.790 94 P CB 0.442 32.154 31.700 0.020 0.000 0.780 95 Q N -0.890 118.839 119.800 -0.117 0.000 2.436 95 Q HA -0.003 4.317 4.340 -0.032 0.000 0.209 95 Q C 0.825 176.544 176.000 -0.469 0.000 0.965 95 Q CA 0.380 56.045 55.803 -0.230 0.000 0.910 95 Q CB -0.721 27.934 28.738 -0.138 0.000 0.980 95 Q HN 0.164 nan 8.270 nan 0.000 0.491 96 L N 1.750 122.546 121.223 -0.713 0.000 2.395 96 L HA 0.092 4.412 4.340 -0.032 0.000 0.268 96 L C 0.615 177.260 176.870 -0.374 0.000 1.223 96 L CA 0.446 54.826 54.840 -0.768 0.000 1.093 96 L CB -0.057 41.352 42.059 -1.082 0.000 1.349 96 L HN 0.171 nan 8.230 nan 0.000 0.427 97 T N -0.715 113.705 114.554 -0.223 0.000 3.081 97 T HA 0.220 4.551 4.350 -0.032 0.000 0.250 97 T C 0.960 175.666 174.700 0.011 0.000 1.100 97 T CA 0.139 62.189 62.100 -0.084 0.000 1.038 97 T CB -0.204 68.626 68.868 -0.064 0.000 0.962 97 T HN 0.538 nan 8.240 nan 0.000 0.516 98 G N 1.537 110.379 108.800 0.071 0.000 2.380 98 G HA2 0.272 4.213 3.960 -0.032 0.000 0.242 98 G HA3 0.272 4.213 3.960 -0.032 0.000 0.242 98 G C 0.721 175.759 174.900 0.229 0.000 1.298 98 G CA -0.681 44.522 45.100 0.171 0.000 0.878 98 G HN 0.075 nan 8.290 nan 0.000 0.542 99 K N 1.448 121.917 120.400 0.115 0.000 2.439 99 K HA -0.082 4.219 4.320 -0.032 0.000 0.197 99 K C 2.526 179.164 176.600 0.064 0.000 1.041 99 K CA 0.521 56.861 56.287 0.090 0.000 0.970 99 K CB 0.115 32.639 32.500 0.038 0.000 0.773 99 K HN 0.811 nan 8.250 nan 0.000 0.479 100 Q N -0.647 119.161 119.800 0.013 0.000 2.364 100 Q HA -0.165 4.156 4.340 -0.032 0.000 0.209 100 Q C 1.090 176.984 176.000 -0.176 0.000 0.977 100 Q CA 1.121 56.828 55.803 -0.160 0.000 0.885 100 Q CB -0.486 28.038 28.738 -0.356 0.000 0.941 100 Q HN 0.378 nan 8.270 nan 0.000 0.464 101 W N 1.835 123.179 121.300 0.073 0.000 2.905 101 W HA 0.165 4.808 4.660 -0.028 0.000 0.251 101 W C 1.073 177.650 176.519 0.096 0.000 1.305 101 W CA -0.386 57.035 57.345 0.126 0.000 1.465 101 W CB 0.327 29.850 29.460 0.104 0.000 1.122 101 W HN 0.168 nan 8.180 nan 0.000 0.659 102 Q N 0.459 120.389 119.800 0.216 0.000 2.330 102 Q HA 0.275 4.595 4.340 -0.032 0.000 0.279 102 Q C 1.347 177.425 176.000 0.130 0.000 1.024 102 Q CA 1.355 57.251 55.803 0.155 0.000 0.900 102 Q CB 0.605 29.402 28.738 0.098 0.000 1.221 102 Q HN 0.370 nan 8.270 nan 0.000 0.396 103 G N 3.736 112.619 108.800 0.139 0.000 2.176 103 G HA2 -0.252 3.689 3.960 -0.032 0.000 0.253 103 G HA3 -0.252 3.689 3.960 -0.032 0.000 0.253 103 G C 0.078 175.074 174.900 0.161 0.000 0.979 103 G CA 0.148 45.325 45.100 0.129 0.000 0.641 103 G HN 0.627 nan 8.290 nan 0.000 0.530 104 I N 1.598 122.295 120.570 0.211 0.000 2.325 104 I HA 0.400 4.550 4.170 -0.032 0.000 0.291 104 I C 0.974 177.257 176.117 0.275 0.000 1.019 104 I CA -0.653 60.799 61.300 0.253 0.000 1.302 104 I CB 0.878 39.066 38.000 0.313 0.000 1.401 104 I HN 0.045 nan 8.210 nan 0.000 0.485 105 R N 4.893 125.535 120.500 0.236 0.000 2.549 105 R HA 0.398 4.718 4.340 -0.032 0.000 0.267 105 R C 0.998 177.434 176.300 0.227 0.000 1.045 105 R CA -0.919 55.315 56.100 0.222 0.000 1.115 105 R CB 1.016 31.429 30.300 0.188 0.000 1.121 105 R HN 0.543 nan 8.270 nan 0.000 0.543 106 M N 1.031 120.773 119.600 0.238 0.000 2.144 106 M HA -0.181 4.279 4.480 -0.032 0.000 0.260 106 M C 2.046 178.401 176.300 0.092 0.000 1.067 106 M CA 1.607 57.058 55.300 0.252 0.000 1.095 106 M CB -0.869 31.911 32.600 0.300 0.000 1.365 106 M HN 0.556 nan 8.290 nan 0.000 0.406 107 L N 1.084 122.332 121.223 0.042 0.000 2.042 107 L HA -0.214 4.107 4.340 -0.032 0.000 0.210 107 L C 1.865 178.721 176.870 -0.023 0.000 1.076 107 L CA 2.000 56.788 54.840 -0.088 0.000 0.749 107 L CB -0.850 41.213 42.059 0.008 0.000 0.893 107 L HN 0.255 nan 8.230 nan 0.000 0.432 108 D N -0.495 119.972 120.400 0.112 0.000 2.117 108 D HA -0.201 4.419 4.640 -0.032 0.000 0.197 108 D C 2.340 178.649 176.300 0.013 0.000 0.987 108 D CA 1.640 55.705 54.000 0.109 0.000 0.829 108 D CB -0.143 40.750 40.800 0.156 0.000 0.961 108 D HN 0.403 nan 8.370 nan 0.000 0.460 109 L N 0.902 122.151 121.223 0.044 0.000 2.017 109 L HA -0.171 4.150 4.340 -0.032 0.000 0.208 109 L C 2.619 179.389 176.870 -0.166 0.000 1.073 109 L CA 1.184 56.045 54.840 0.034 0.000 0.745 109 L CB -0.437 41.724 42.059 0.170 0.000 0.894 109 L HN -0.017 nan 8.230 nan 0.000 0.432 110 A N -0.533 122.009 122.820 -0.463 0.000 2.015 110 A HA -0.149 4.151 4.320 -0.032 0.000 0.219 110 A C 1.961 179.106 177.584 -0.731 0.000 1.163 110 A CA 1.985 53.495 52.037 -0.878 0.000 0.646 110 A CB -0.576 17.459 19.000 -1.609 0.000 0.806 110 A HN 0.527 nan 8.150 nan 0.000 0.448 111 T N -6.825 107.395 114.554 -0.556 0.000 3.200 111 T HA 0.360 4.690 4.350 -0.032 0.000 0.284 111 T C 0.135 174.554 174.700 -0.467 0.000 1.009 111 T CA 0.158 61.936 62.100 -0.538 0.000 0.907 111 T CB -0.433 68.451 68.868 0.026 0.000 1.120 111 T HN 0.673 nan 8.240 nan 0.000 0.534 112 Y N 0.607 120.859 120.300 -0.081 0.000 4.569 112 Y HA -0.251 4.279 4.550 -0.032 0.000 0.237 112 Y C 1.248 177.067 175.900 -0.135 0.000 1.090 112 Y CA 0.504 58.550 58.100 -0.089 0.000 2.052 112 Y CB -3.112 35.307 38.460 -0.068 0.000 1.621 112 Y HN 0.617 nan 8.280 nan 0.000 0.682 113 T N -4.183 110.309 114.554 -0.102 0.000 3.215 113 T HA 0.688 5.019 4.350 -0.032 0.000 0.271 113 T C 1.490 176.161 174.700 -0.048 0.000 1.012 113 T CA 0.216 62.181 62.100 -0.225 0.000 0.899 113 T CB 0.505 68.968 68.868 -0.676 0.000 1.089 113 T HN 0.491 nan 8.240 nan 0.000 0.552 114 A N 1.374 124.229 122.820 0.058 0.000 2.067 114 A HA 0.541 4.842 4.320 -0.032 0.000 0.219 114 A C 1.882 179.628 177.584 0.270 0.000 1.158 114 A CA 0.702 52.821 52.037 0.136 0.000 0.661 114 A CB -0.839 18.200 19.000 0.065 0.000 0.801 114 A HN 1.519 nan 8.150 nan 0.000 0.452 115 G N -3.302 105.689 108.800 0.318 0.000 2.245 115 G HA2 0.418 4.358 3.960 -0.032 0.000 0.116 115 G HA3 0.418 4.358 3.960 -0.032 0.000 0.116 115 G C 0.948 176.253 174.900 0.674 0.000 1.054 115 G CA 0.378 45.750 45.100 0.454 0.000 0.728 115 G HN 1.961 nan 8.290 nan 0.000 0.483 116 G N -0.957 108.233 108.800 0.650 0.000 2.148 116 G HA2 -0.078 3.862 3.960 -0.032 0.000 0.157 116 G HA3 -0.078 3.862 3.960 -0.032 0.000 0.157 116 G C 0.448 175.660 174.900 0.521 0.000 1.012 116 G CA -0.093 45.401 45.100 0.656 0.000 0.677 116 G HN 1.216 nan 8.290 nan 0.000 0.506 117 L N 2.421 123.763 121.223 0.197 0.000 2.540 117 L HA 0.241 4.561 4.340 -0.032 0.000 0.276 117 L C -0.816 176.106 176.870 0.086 0.000 1.212 117 L CA -1.084 53.646 54.840 -0.184 0.000 0.893 117 L CB 0.371 42.243 42.059 -0.312 0.000 1.138 117 L HN 0.110 nan 8.230 nan 0.000 0.491 118 P HA 0.004 nan 4.420 nan 0.000 0.276 118 P C 0.556 177.930 177.300 0.123 0.000 1.261 118 P CA -0.641 62.559 63.100 0.166 0.000 0.800 118 P CB 1.109 32.933 31.700 0.207 0.000 1.066 119 L N 0.462 121.747 121.223 0.103 0.000 2.013 119 L HA -0.162 4.159 4.340 -0.032 0.000 0.212 119 L C 1.002 177.908 176.870 0.059 0.000 1.073 119 L CA 2.069 56.954 54.840 0.075 0.000 0.753 119 L CB -0.878 41.231 42.059 0.083 0.000 0.890 119 L HN 0.414 nan 8.230 nan 0.000 0.432 120 Q N -0.819 119.010 119.800 0.049 0.000 2.306 120 Q HA 0.456 4.777 4.340 -0.032 0.000 0.265 120 Q C -0.894 175.074 176.000 -0.054 0.000 1.022 120 Q CA -1.020 54.789 55.803 0.010 0.000 0.853 120 Q CB 2.442 31.174 28.738 -0.011 0.000 1.327 120 Q HN -0.043 nan 8.270 nan 0.000 0.449 121 V N 4.026 123.870 119.914 -0.116 0.000 2.508 121 V HA 0.169 4.269 4.120 -0.032 0.000 0.281 121 V C -1.757 174.141 176.094 -0.327 0.000 1.041 121 V CA -1.170 60.899 62.300 -0.384 0.000 1.016 121 V CB 0.168 31.829 31.823 -0.271 0.000 0.984 121 V HN 0.686 nan 8.190 nan 0.000 0.478 122 P HA 0.210 nan 4.420 nan 0.000 0.274 122 P C 0.110 177.307 177.300 -0.172 0.000 1.231 122 P CA -0.369 62.590 63.100 -0.233 0.000 0.790 122 P CB 0.953 32.533 31.700 -0.200 0.000 0.951 123 D N 0.509 120.857 120.400 -0.088 0.000 2.263 123 D HA -0.146 4.474 4.640 -0.032 0.000 0.208 123 D C 1.567 177.838 176.300 -0.047 0.000 0.971 123 D CA 1.082 55.050 54.000 -0.053 0.000 0.867 123 D CB -0.114 40.671 40.800 -0.025 0.000 0.929 123 D HN 0.595 nan 8.370 nan 0.000 0.492 124 E N 0.111 120.282 120.200 -0.049 0.000 2.209 124 E HA -0.086 4.244 4.350 -0.032 0.000 0.196 124 E C 0.514 177.097 176.600 -0.028 0.000 0.993 124 E CA 0.399 56.784 56.400 -0.025 0.000 0.819 124 E CB 0.013 29.709 29.700 -0.007 0.000 0.745 124 E HN 0.017 nan 8.360 nan 0.000 0.477 125 V N 2.881 122.750 119.914 -0.074 0.000 2.397 125 V HA 0.017 4.117 4.120 -0.032 0.000 0.262 125 V C 0.949 177.024 176.094 -0.032 0.000 1.047 125 V CA 0.903 63.167 62.300 -0.061 0.000 1.003 125 V CB 0.640 32.371 31.823 -0.154 0.000 1.037 125 V HN 0.387 nan 8.190 nan 0.000 0.480 126 T N -0.721 113.832 114.554 -0.001 0.000 3.043 126 T HA 0.307 4.638 4.350 -0.032 0.000 0.272 126 T C 0.006 174.713 174.700 0.012 0.000 0.990 126 T CA 0.170 62.271 62.100 0.002 0.000 0.897 126 T CB 0.213 69.085 68.868 0.006 0.000 1.111 126 T HN 0.712 nan 8.240 nan 0.000 0.529 127 D N -0.445 119.972 120.400 0.027 0.000 2.769 127 D HA 0.175 4.795 4.640 -0.032 0.000 0.309 127 D C 0.058 176.400 176.300 0.070 0.000 1.315 127 D CA -0.876 53.146 54.000 0.036 0.000 0.780 127 D CB -0.066 40.755 40.800 0.036 0.000 1.312 127 D HN -0.100 nan 8.370 nan 0.000 0.437 128 N N -0.732 118.012 118.700 0.073 0.000 2.188 128 N HA -0.073 4.648 4.740 -0.032 0.000 0.184 128 N C 1.690 177.314 175.510 0.190 0.000 1.018 128 N CA 1.111 54.234 53.050 0.122 0.000 0.858 128 N CB -0.022 38.517 38.487 0.087 0.000 0.989 128 N HN 0.506 nan 8.380 nan 0.000 0.426 129 A N 1.203 124.106 122.820 0.138 0.000 1.902 129 A HA -0.167 4.134 4.320 -0.032 0.000 0.217 129 A C 2.347 180.019 177.584 0.147 0.000 1.181 129 A CA 2.001 54.120 52.037 0.135 0.000 0.623 129 A CB -0.611 18.442 19.000 0.089 0.000 0.818 129 A HN 0.434 nan 8.150 nan 0.000 0.443 130 S N -0.791 114.986 115.700 0.129 0.000 2.436 130 S HA -0.023 4.427 4.470 -0.032 0.000 0.228 130 S C 1.753 176.466 174.600 0.189 0.000 1.014 130 S CA 1.080 59.356 58.200 0.127 0.000 0.950 130 S CB -0.434 62.814 63.200 0.080 0.000 0.784 130 S HN 0.319 nan 8.310 nan 0.000 0.504 131 L N 1.143 122.507 121.223 0.235 0.000 2.056 131 L HA 0.160 4.480 4.340 -0.032 0.000 0.207 131 L C 2.229 179.438 176.870 0.564 0.000 1.078 131 L CA 1.320 56.384 54.840 0.373 0.000 0.749 131 L CB -0.895 41.377 42.059 0.355 0.000 0.901 131 L HN 0.386 nan 8.230 nan 0.000 0.433 132 L N -0.157 121.363 121.223 0.495 0.000 2.017 132 L HA -0.212 4.109 4.340 -0.032 0.000 0.208 132 L C 2.755 179.715 176.870 0.151 0.000 1.073 132 L CA 2.041 57.046 54.840 0.274 0.000 0.745 132 L CB -0.745 41.410 42.059 0.159 0.000 0.894 132 L HN 0.364 nan 8.230 nan 0.000 0.432 133 R N -1.360 119.239 120.500 0.166 0.000 2.105 133 R HA -0.255 4.066 4.340 -0.032 0.000 0.239 133 R C 2.362 178.764 176.300 0.170 0.000 1.135 133 R CA 1.965 58.144 56.100 0.132 0.000 0.967 133 R CB -0.666 29.707 30.300 0.121 0.000 0.861 133 R HN 0.452 nan 8.270 nan 0.000 0.442 134 F N 0.597 120.578 119.950 0.052 0.000 2.069 134 F HA -0.224 4.283 4.527 -0.034 0.000 0.298 134 F C 1.459 177.286 175.800 0.044 0.000 1.113 134 F CA 1.540 59.527 58.000 -0.022 0.000 1.214 134 F CB -0.676 38.218 39.000 -0.176 0.000 0.978 134 F HN -0.004 nan 8.300 nan 0.000 0.474 135 Y N 0.502 120.809 120.300 0.011 0.000 2.293 135 Y HA -0.144 4.387 4.550 -0.032 0.000 0.291 135 Y C 2.598 178.663 175.900 0.275 0.000 1.137 135 Y CA 1.393 59.525 58.100 0.054 0.000 1.202 135 Y CB -0.840 37.670 38.460 0.083 0.000 0.990 135 Y HN 0.157 nan 8.280 nan 0.000 0.537 136 Q N -0.065 119.867 119.800 0.219 0.000 2.167 136 Q HA -0.181 4.140 4.340 -0.032 0.000 0.202 136 Q C 1.902 178.016 176.000 0.190 0.000 0.970 136 Q CA 1.120 57.037 55.803 0.190 0.000 0.855 136 Q CB -0.455 28.307 28.738 0.040 0.000 0.911 136 Q HN 0.578 nan 8.270 nan 0.000 0.438 137 N N -0.413 118.365 118.700 0.129 0.000 2.416 137 N HA -0.105 4.615 4.740 -0.032 0.000 0.177 137 N C 0.020 175.570 175.510 0.067 0.000 1.036 137 N CA -0.110 52.986 53.050 0.077 0.000 0.901 137 N CB 0.113 38.642 38.487 0.069 0.000 0.976 137 N HN 0.118 nan 8.380 nan 0.000 0.444 138 W N 3.152 124.384 121.300 -0.114 0.000 2.264 138 W HA 0.074 4.716 4.660 -0.030 0.000 0.331 138 W C -0.602 175.832 176.519 -0.141 0.000 1.364 138 W CA 0.048 57.288 57.345 -0.174 0.000 1.253 138 W CB 0.287 29.601 29.460 -0.244 0.000 1.215 138 W HN 0.007 nan 8.180 nan 0.000 0.561 139 Q N 8.393 127.729 119.800 -0.774 0.000 2.372 139 Q HA 0.268 4.589 4.340 -0.032 0.000 0.259 139 Q C -1.983 173.265 176.000 -1.253 0.000 0.993 139 Q CA -2.034 53.253 55.803 -0.860 0.000 0.854 139 Q CB 1.293 29.768 28.738 -0.438 0.000 1.231 139 Q HN 0.245 nan 8.270 nan 0.000 0.462 140 P HA -0.057 nan 4.420 nan 0.000 0.271 140 P C -0.131 176.832 177.300 -0.561 0.000 1.216 140 P CA 0.106 62.565 63.100 -1.068 0.000 0.771 140 P CB 0.880 32.060 31.700 -0.867 0.000 0.864 141 Q N 2.363 121.889 119.800 -0.457 0.000 2.331 141 Q HA 0.003 4.323 4.340 -0.032 0.000 0.203 141 Q C -0.330 175.156 176.000 -0.856 0.000 0.944 141 Q CA 0.943 56.284 55.803 -0.769 0.000 0.892 141 Q CB 0.276 28.292 28.738 -1.204 0.000 0.983 141 Q HN 0.466 nan 8.270 nan 0.000 0.482 142 W N 0.902 122.163 121.300 -0.066 0.000 2.962 142 W HA 0.422 5.062 4.660 -0.033 0.000 0.341 142 W C -0.449 176.034 176.519 -0.061 0.000 1.155 142 W CA -1.058 56.258 57.345 -0.049 0.000 1.165 142 W CB 1.005 30.453 29.460 -0.019 0.000 1.435 142 W HN -0.169 nan 8.180 nan 0.000 0.546 143 K N 1.391 121.907 120.400 0.192 0.000 2.276 143 K HA 0.151 4.452 4.320 -0.032 0.000 0.259 143 K C -2.105 174.566 176.600 0.119 0.000 1.001 143 K CA -1.120 55.228 56.287 0.102 0.000 0.927 143 K CB -0.434 32.115 32.500 0.082 0.000 0.969 143 K HN -0.111 nan 8.250 nan 0.000 0.490 144 P HA -0.015 nan 4.420 nan 0.000 0.269 144 P C 0.218 177.565 177.300 0.079 0.000 1.209 144 P CA 0.405 63.565 63.100 0.100 0.000 0.776 144 P CB 0.489 32.262 31.700 0.121 0.000 0.876 145 G N 1.394 110.190 108.800 -0.008 0.000 2.176 145 G HA2 -0.256 3.685 3.960 -0.032 0.000 0.252 145 G HA3 -0.256 3.685 3.960 -0.032 0.000 0.252 145 G C 0.618 175.444 174.900 -0.123 0.000 1.024 145 G CA 0.703 45.767 45.100 -0.059 0.000 0.755 145 G HN 0.721 nan 8.290 nan 0.000 0.507 146 T N -4.919 109.534 114.554 -0.169 0.000 2.989 146 T HA 0.456 4.786 4.350 -0.032 0.000 0.250 146 T C 0.679 175.207 174.700 -0.286 0.000 0.981 146 T CA 1.287 63.303 62.100 -0.141 0.000 0.980 146 T CB 1.113 69.960 68.868 -0.035 0.000 1.133 146 T HN 0.561 nan 8.240 nan 0.000 0.489 147 T N 1.893 116.218 114.554 -0.381 0.000 2.921 147 T HA 0.557 4.887 4.350 -0.032 0.000 0.297 147 T C -1.221 173.237 174.700 -0.403 0.000 1.013 147 T CA -0.704 61.075 62.100 -0.535 0.000 0.990 147 T CB 2.679 70.905 68.868 -1.070 0.000 1.023 147 T HN 0.284 nan 8.240 nan 0.000 0.447 148 R N 2.849 123.149 120.500 -0.333 0.000 2.265 148 R HA 0.632 4.953 4.340 -0.032 0.000 0.319 148 R C -1.413 174.818 176.300 -0.114 0.000 1.006 148 R CA -0.717 55.274 56.100 -0.180 0.000 0.880 148 R CB 0.373 30.612 30.300 -0.103 0.000 1.077 148 R HN 0.411 nan 8.270 nan 0.000 0.454 149 L N 6.062 127.279 121.223 -0.010 0.000 2.471 149 L HA 0.251 4.572 4.340 -0.032 0.000 0.263 149 L C -1.452 175.417 176.870 -0.001 0.000 0.985 149 L CA -0.715 54.139 54.840 0.024 0.000 0.868 149 L CB 0.965 43.085 42.059 0.101 0.000 1.203 149 L HN 0.614 nan 8.230 nan 0.000 0.429 150 Y N 4.648 124.788 120.300 -0.267 0.000 2.881 150 Y HA 0.345 4.877 4.550 -0.031 0.000 0.335 150 Y C 0.090 175.771 175.900 -0.366 0.000 1.263 150 Y CA 1.036 58.739 58.100 -0.662 0.000 1.572 150 Y CB 0.417 38.580 38.460 -0.496 0.000 1.237 150 Y HN 0.811 nan 8.280 nan 0.000 0.568 151 A N 5.484 127.845 122.820 -0.766 0.000 2.480 151 A HA 0.305 4.606 4.320 -0.032 0.000 0.289 151 A C -0.069 177.425 177.584 -0.151 0.000 1.044 151 A CA -0.898 50.998 52.037 -0.235 0.000 0.761 151 A CB 0.763 19.766 19.000 0.004 0.000 1.289 151 A HN 0.769 nan 8.150 nan 0.000 0.401 152 N N 1.512 120.172 118.700 -0.067 0.000 2.244 152 N HA -0.093 4.627 4.740 -0.032 0.000 0.183 152 N C 1.789 177.364 175.510 0.108 0.000 1.016 152 N CA 1.734 54.809 53.050 0.042 0.000 0.866 152 N CB -0.110 38.453 38.487 0.127 0.000 0.980 152 N HN 0.834 nan 8.380 nan 0.000 0.430 153 A N -0.582 122.320 122.820 0.136 0.000 2.119 153 A HA -0.001 4.300 4.320 -0.032 0.000 0.217 153 A C 2.349 180.112 177.584 0.299 0.000 1.153 153 A CA 1.334 53.527 52.037 0.260 0.000 0.692 153 A CB -0.369 18.816 19.000 0.308 0.000 0.799 153 A HN 0.275 nan 8.150 nan 0.000 0.458 154 S N -0.767 115.048 115.700 0.192 0.000 2.339 154 S HA 0.068 4.519 4.470 -0.032 0.000 0.213 154 S C 1.851 176.537 174.600 0.144 0.000 1.033 154 S CA 0.802 59.103 58.200 0.167 0.000 0.950 154 S CB -0.338 62.970 63.200 0.180 0.000 0.893 154 S HN 0.507 nan 8.310 nan 0.000 0.492 155 I N 1.244 121.900 120.570 0.143 0.000 2.546 155 I HA 0.019 4.170 4.170 -0.032 0.000 0.255 155 I C 2.098 178.293 176.117 0.131 0.000 1.163 155 I CA 1.108 62.478 61.300 0.117 0.000 1.457 155 I CB -0.554 37.497 38.000 0.085 0.000 1.092 155 I HN 0.480 nan 8.210 nan 0.000 0.434 156 G N 0.992 109.841 108.800 0.081 0.000 2.418 156 G HA2 -0.287 3.653 3.960 -0.032 0.000 0.217 156 G HA3 -0.287 3.653 3.960 -0.032 0.000 0.217 156 G C 1.534 176.419 174.900 -0.025 0.000 1.158 156 G CA 0.815 45.910 45.100 -0.007 0.000 0.771 156 G HN 0.386 nan 8.290 nan 0.000 0.545 157 L N -0.275 120.971 121.223 0.038 0.000 2.093 157 L HA 0.171 4.492 4.340 -0.032 0.000 0.208 157 L C 2.419 179.254 176.870 -0.058 0.000 1.085 157 L CA 1.416 56.217 54.840 -0.066 0.000 0.755 157 L CB -0.684 41.276 42.059 -0.166 0.000 0.904 157 L HN 0.227 nan 8.230 nan 0.000 0.435 158 F N 0.436 120.331 119.950 -0.091 0.000 2.091 158 F HA -0.123 4.391 4.527 -0.021 0.000 0.299 158 F C 2.148 177.889 175.800 -0.098 0.000 1.103 158 F CA 1.861 59.806 58.000 -0.091 0.000 1.228 158 F CB -0.990 37.964 39.000 -0.076 0.000 0.984 158 F HN 0.118 nan 8.300 nan 0.000 0.477 159 G N -0.391 108.299 108.800 -0.183 0.000 2.418 159 G HA2 -0.201 3.739 3.960 -0.032 0.000 0.217 159 G HA3 -0.201 3.739 3.960 -0.032 0.000 0.217 159 G C 1.818 176.582 174.900 -0.226 0.000 1.158 159 G CA 0.842 45.800 45.100 -0.237 0.000 0.771 159 G HN 0.653 nan 8.290 nan 0.000 0.545 160 A N 0.501 123.174 122.820 -0.244 0.000 1.902 160 A HA 0.122 4.423 4.320 -0.032 0.000 0.217 160 A C 2.415 179.831 177.584 -0.279 0.000 1.181 160 A CA 1.240 53.133 52.037 -0.239 0.000 0.623 160 A CB -0.343 18.489 19.000 -0.279 0.000 0.818 160 A HN 0.356 nan 8.150 nan 0.000 0.443 161 L N -1.086 119.939 121.223 -0.329 0.000 2.179 161 L HA -0.060 4.260 4.340 -0.032 0.000 0.208 161 L C 2.984 179.600 176.870 -0.425 0.000 1.096 161 L CA 0.776 55.424 54.840 -0.319 0.000 0.779 161 L CB -0.515 41.410 42.059 -0.224 0.000 0.922 161 L HN 0.412 nan 8.230 nan 0.000 0.443 162 A N 0.303 122.783 122.820 -0.567 0.000 2.019 162 A HA -0.127 4.173 4.320 -0.032 0.000 0.219 162 A C 2.148 179.510 177.584 -0.371 0.000 1.164 162 A CA 1.746 53.411 52.037 -0.621 0.000 0.644 162 A CB -0.642 17.824 19.000 -0.891 0.000 0.805 162 A HN 0.341 nan 8.150 nan 0.000 0.449 163 V N -3.441 116.314 119.914 -0.266 0.000 3.608 163 V HA 0.097 4.198 4.120 -0.032 0.000 0.269 163 V C 1.725 177.739 176.094 -0.133 0.000 1.245 163 V CA 1.287 63.487 62.300 -0.166 0.000 1.138 163 V CB -0.490 31.268 31.823 -0.109 0.000 0.841 163 V HN 0.400 nan 8.190 nan 0.000 0.451 164 K N 1.187 121.498 120.400 -0.150 0.000 2.032 164 K HA -0.066 4.234 4.320 -0.032 0.000 0.209 164 K C -0.035 176.542 176.600 -0.038 0.000 1.048 164 K CA 2.198 58.434 56.287 -0.086 0.000 0.927 164 K CB -1.256 31.206 32.500 -0.063 0.000 0.712 164 K HN 0.474 nan 8.250 nan 0.000 0.441 165 P HA -0.157 nan 4.420 nan 0.000 0.219 165 P C 1.202 178.494 177.300 -0.012 0.000 1.146 165 P CA 1.425 64.535 63.100 0.017 0.000 0.808 165 P CB 0.002 31.730 31.700 0.048 0.000 0.779 166 S N -1.492 114.183 115.700 -0.041 0.000 2.447 166 S HA 0.038 4.488 4.470 -0.032 0.000 0.233 166 S C 1.892 176.470 174.600 -0.037 0.000 1.006 166 S CA 1.050 59.225 58.200 -0.042 0.000 0.957 166 S CB -1.497 61.666 63.200 -0.061 0.000 0.773 166 S HN 0.298 nan 8.310 nan 0.000 0.507 167 G N 0.668 109.445 108.800 -0.038 0.000 2.179 167 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.260 167 G HA3 -0.266 3.675 3.960 -0.032 0.000 0.260 167 G C 0.001 174.875 174.900 -0.042 0.000 0.977 167 G CA 0.564 45.643 45.100 -0.034 0.000 0.641 167 G HN 0.555 nan 8.290 nan 0.000 0.533 168 M N 1.894 121.463 119.600 -0.053 0.000 2.423 168 M HA 0.432 4.893 4.480 -0.032 0.000 0.335 168 M C -1.890 174.374 176.300 -0.059 0.000 1.177 168 M CA -2.078 53.187 55.300 -0.057 0.000 1.038 168 M CB 1.645 34.203 32.600 -0.070 0.000 1.641 168 M HN -0.037 nan 8.290 nan 0.000 0.455 169 P HA -0.074 nan 4.420 nan 0.000 0.271 169 P C -0.075 177.215 177.300 -0.017 0.000 1.233 169 P CA -0.031 63.051 63.100 -0.030 0.000 0.789 169 P CB 0.634 32.319 31.700 -0.025 0.000 0.951 170 Y N 1.080 121.312 120.300 -0.114 0.000 2.114 170 Y HA -0.271 4.260 4.550 -0.033 0.000 0.282 170 Y C 2.652 178.487 175.900 -0.107 0.000 1.165 170 Y CA 2.495 60.524 58.100 -0.120 0.000 1.148 170 Y CB -0.316 38.065 38.460 -0.131 0.000 0.972 170 Y HN 0.505 nan 8.280 nan 0.000 0.504 171 E N -0.281 119.924 120.200 0.009 0.000 2.077 171 E HA -0.335 3.995 4.350 -0.032 0.000 0.193 171 E C 2.337 178.842 176.600 -0.160 0.000 0.989 171 E CA 1.527 57.877 56.400 -0.084 0.000 0.800 171 E CB -0.294 29.400 29.700 -0.010 0.000 0.746 171 E HN 0.721 nan 8.360 nan 0.000 0.452 172 Q N -0.132 119.599 119.800 -0.114 0.000 2.079 172 Q HA -0.146 4.175 4.340 -0.032 0.000 0.200 172 Q C 2.068 177.981 176.000 -0.145 0.000 0.974 172 Q CA 1.350 57.088 55.803 -0.108 0.000 0.840 172 Q CB -0.174 28.520 28.738 -0.073 0.000 0.898 172 Q HN 0.345 nan 8.270 nan 0.000 0.430 173 A N 0.935 123.649 122.820 -0.177 0.000 1.883 173 A HA -0.215 4.086 4.320 -0.032 0.000 0.217 173 A C 2.110 179.552 177.584 -0.237 0.000 1.186 173 A CA 1.550 53.473 52.037 -0.191 0.000 0.624 173 A CB -0.662 18.219 19.000 -0.198 0.000 0.822 173 A HN 0.505 nan 8.150 nan 0.000 0.444 174 M N -0.470 118.904 119.600 -0.377 0.000 2.117 174 M HA -0.134 4.327 4.480 -0.032 0.000 0.262 174 M C 2.130 178.287 176.300 -0.238 0.000 1.065 174 M CA 2.242 57.317 55.300 -0.374 0.000 1.114 174 M CB -0.998 31.223 32.600 -0.631 0.000 1.361 174 M HN 0.489 nan 8.290 nan 0.000 0.408 175 T N 0.042 114.463 114.554 -0.223 0.000 2.777 175 T HA -0.110 4.221 4.350 -0.032 0.000 0.266 175 T C 1.639 176.260 174.700 -0.131 0.000 1.040 175 T CA 2.013 64.005 62.100 -0.179 0.000 1.141 175 T CB -0.362 68.415 68.868 -0.152 0.000 0.868 175 T HN 0.435 nan 8.240 nan 0.000 0.444 176 T N 1.537 116.022 114.554 -0.116 0.000 2.777 176 T HA 0.013 4.343 4.350 -0.032 0.000 0.266 176 T C 2.061 176.721 174.700 -0.066 0.000 1.040 176 T CA 0.896 62.946 62.100 -0.083 0.000 1.141 176 T CB -0.043 68.779 68.868 -0.076 0.000 0.868 176 T HN 0.316 nan 8.240 nan 0.000 0.444 177 R N -0.318 120.139 120.500 -0.072 0.000 2.265 177 R HA 0.260 4.581 4.340 -0.032 0.000 0.194 177 R C 1.674 177.969 176.300 -0.008 0.000 0.931 177 R CA 0.274 56.349 56.100 -0.041 0.000 1.032 177 R CB 0.393 30.664 30.300 -0.049 0.000 0.980 177 R HN 0.222 nan 8.270 nan 0.000 0.497 178 V N -0.153 119.753 119.914 -0.013 0.000 3.029 178 V HA 0.016 4.117 4.120 -0.032 0.000 0.230 178 V C 1.830 177.955 176.094 0.053 0.000 1.254 178 V CA 0.367 62.705 62.300 0.063 0.000 1.276 178 V CB -0.019 31.865 31.823 0.102 0.000 1.080 178 V HN 0.082 nan 8.190 nan 0.000 0.495 179 L N -0.066 121.133 121.223 -0.040 0.000 2.005 179 L HA -0.095 4.226 4.340 -0.032 0.000 0.207 179 L C 2.610 179.438 176.870 -0.070 0.000 1.072 179 L CA 1.358 56.150 54.840 -0.080 0.000 0.744 179 L CB -0.641 41.289 42.059 -0.213 0.000 0.895 179 L HN 0.242 nan 8.230 nan 0.000 0.433 180 K N 0.070 120.419 120.400 -0.085 0.000 2.026 180 K HA -0.093 4.207 4.320 -0.032 0.000 0.208 180 K C -0.164 176.414 176.600 -0.037 0.000 1.048 180 K CA 1.322 57.564 56.287 -0.075 0.000 0.929 180 K CB -1.863 30.592 32.500 -0.076 0.000 0.713 180 K HN 0.210 nan 8.250 nan 0.000 0.439 181 P HA -0.083 nan 4.420 nan 0.000 0.219 181 P C 0.763 178.071 177.300 0.014 0.000 1.146 181 P CA 1.029 64.129 63.100 -0.001 0.000 0.808 181 P CB 0.099 31.804 31.700 0.009 0.000 0.779 182 L N -1.329 119.916 121.223 0.036 0.000 2.592 182 L HA 0.145 4.465 4.340 -0.032 0.000 0.227 182 L C 0.468 177.361 176.870 0.039 0.000 1.127 182 L CA 0.150 55.026 54.840 0.061 0.000 0.884 182 L CB -0.607 41.541 42.059 0.148 0.000 1.065 182 L HN -0.044 nan 8.230 nan 0.000 0.457 183 K N 0.599 121.001 120.400 0.003 0.000 3.117 183 K HA -0.175 4.126 4.320 -0.032 0.000 0.269 183 K C -0.230 176.358 176.600 -0.021 0.000 1.098 183 K CA 0.404 56.682 56.287 -0.015 0.000 0.785 183 K CB -1.817 30.684 32.500 0.001 0.000 1.242 183 K HN 0.322 nan 8.250 nan 0.000 0.491 184 L N 1.231 122.428 121.223 -0.045 0.000 2.422 184 L HA 0.114 4.435 4.340 -0.032 0.000 0.256 184 L C 0.760 177.479 176.870 -0.252 0.000 1.202 184 L CA -0.329 54.458 54.840 -0.089 0.000 1.119 184 L CB 0.266 42.293 42.059 -0.053 0.000 1.383 184 L HN 0.080 nan 8.230 nan 0.000 0.411 185 D N -0.546 119.708 120.400 -0.243 0.000 2.339 185 D HA 0.012 4.632 4.640 -0.032 0.000 0.217 185 D C 0.510 176.228 176.300 -0.969 0.000 1.050 185 D CA 0.647 54.362 54.000 -0.477 0.000 0.856 185 D CB 0.340 40.955 40.800 -0.307 0.000 0.922 185 D HN 0.524 nan 8.370 nan 0.000 0.518 186 H N -0.989 117.773 119.070 -0.514 0.000 2.587 186 H HA 0.293 4.832 4.556 -0.029 0.000 0.245 186 H C -0.620 174.187 175.328 -0.869 0.000 1.238 186 H CA -0.157 55.545 56.048 -0.576 0.000 0.963 186 H CB 0.526 30.212 29.762 -0.127 0.000 1.904 186 H HN -0.252 nan 8.280 nan 0.000 0.584 187 T N 0.585 114.406 114.554 -1.221 0.000 2.840 187 T HA 0.359 4.690 4.350 -0.032 0.000 0.287 187 T C -0.999 173.086 174.700 -1.024 0.000 0.991 187 T CA -0.637 60.919 62.100 -0.906 0.000 0.964 187 T CB 0.960 69.470 68.868 -0.596 0.000 0.954 187 T HN 0.294 nan 8.240 nan 0.000 0.438 188 W N 2.482 123.616 121.300 -0.277 0.000 3.033 188 W HA 0.556 5.193 4.660 -0.039 0.000 0.336 188 W C 0.440 176.800 176.519 -0.266 0.000 1.173 188 W CA -1.054 56.139 57.345 -0.253 0.000 1.185 188 W CB 0.863 30.182 29.460 -0.235 0.000 1.425 188 W HN 0.320 nan 8.180 nan 0.000 0.536 189 I N 1.029 121.625 120.570 0.043 0.000 2.512 189 I HA -0.014 4.136 4.170 -0.032 0.000 0.247 189 I C 0.357 176.457 176.117 -0.028 0.000 1.094 189 I CA 0.893 62.175 61.300 -0.030 0.000 1.427 189 I CB -0.901 37.081 38.000 -0.030 0.000 1.149 189 I HN 0.381 nan 8.210 nan 0.000 0.438 190 N N 2.229 120.925 118.700 -0.007 0.000 2.457 190 N HA 0.211 4.932 4.740 -0.032 0.000 0.250 190 N C -0.575 174.826 175.510 -0.182 0.000 0.982 190 N CA -0.128 52.877 53.050 -0.075 0.000 0.941 190 N CB 2.624 41.072 38.487 -0.065 0.000 1.120 190 N HN -0.150 nan 8.380 nan 0.000 0.505 191 V N 4.794 124.529 119.914 -0.298 0.000 2.479 191 V HA 0.119 4.220 4.120 -0.032 0.000 0.281 191 V C -1.698 174.048 176.094 -0.579 0.000 1.031 191 V CA -1.094 60.835 62.300 -0.618 0.000 1.038 191 V CB 0.278 31.765 31.823 -0.559 0.000 0.981 191 V HN 0.470 nan 8.190 nan 0.000 0.478 192 P HA 0.118 nan 4.420 nan 0.000 0.269 192 P C 0.852 177.939 177.300 -0.355 0.000 1.215 192 P CA -0.288 62.496 63.100 -0.526 0.000 0.780 192 P CB 0.717 32.047 31.700 -0.617 0.000 0.898 193 K N 1.584 121.852 120.400 -0.220 0.000 2.103 193 K HA -0.174 4.127 4.320 -0.032 0.000 0.207 193 K C 1.719 178.236 176.600 -0.138 0.000 1.048 193 K CA 1.741 57.941 56.287 -0.146 0.000 0.930 193 K CB -0.492 31.947 32.500 -0.101 0.000 0.716 193 K HN 0.509 nan 8.250 nan 0.000 0.444 194 A N 0.807 123.540 122.820 -0.144 0.000 2.168 194 A HA -0.086 4.215 4.320 -0.032 0.000 0.215 194 A C 1.365 178.888 177.584 -0.102 0.000 1.152 194 A CA 1.078 53.055 52.037 -0.101 0.000 0.716 194 A CB -0.023 18.937 19.000 -0.066 0.000 0.794 194 A HN 0.205 nan 8.150 nan 0.000 0.465 195 E N -0.711 119.389 120.200 -0.167 0.000 2.472 195 E HA -0.026 4.304 4.350 -0.032 0.000 0.196 195 E C 1.687 178.237 176.600 -0.082 0.000 1.033 195 E CA 0.675 57.020 56.400 -0.092 0.000 0.886 195 E CB -0.077 29.453 29.700 -0.282 0.000 0.944 195 E HN 0.703 nan 8.360 nan 0.000 0.492 196 E N 1.042 121.175 120.200 -0.112 0.000 2.160 196 E HA -0.168 4.163 4.350 -0.032 0.000 0.195 196 E C 1.909 178.482 176.600 -0.046 0.000 0.991 196 E CA 1.014 57.385 56.400 -0.048 0.000 0.810 196 E CB -0.302 29.366 29.700 -0.053 0.000 0.742 196 E HN 0.368 nan 8.360 nan 0.000 0.466 197 A N -0.320 122.411 122.820 -0.149 0.000 2.121 197 A HA -0.125 4.175 4.320 -0.032 0.000 0.218 197 A C 1.916 179.393 177.584 -0.177 0.000 1.154 197 A CA 1.490 53.416 52.037 -0.184 0.000 0.679 197 A CB -0.769 18.064 19.000 -0.278 0.000 0.795 197 A HN 0.632 nan 8.150 nan 0.000 0.458 198 H N -2.834 116.260 119.070 0.041 0.000 2.563 198 H HA 0.077 4.613 4.556 -0.033 0.000 0.264 198 H C -0.283 175.087 175.328 0.069 0.000 0.957 198 H CA -0.041 56.035 56.048 0.047 0.000 1.173 198 H CB -0.080 29.712 29.762 0.050 0.000 1.420 198 H HN 0.457 nan 8.280 nan 0.000 0.551 199 Y N 2.770 123.060 120.300 -0.018 0.000 2.480 199 Y HA 0.372 4.904 4.550 -0.031 0.000 0.341 199 Y C 0.317 176.118 175.900 -0.165 0.000 1.031 199 Y CA -1.647 56.380 58.100 -0.121 0.000 1.295 199 Y CB -0.273 38.063 38.460 -0.205 0.000 1.162 199 Y HN 0.060 nan 8.280 nan 0.000 0.523 200 A N 6.020 128.921 122.820 0.135 0.000 2.448 200 A HA 0.143 4.443 4.320 -0.032 0.000 0.239 200 A C -0.684 176.839 177.584 -0.100 0.000 1.080 200 A CA -0.278 51.781 52.037 0.036 0.000 0.779 200 A CB 0.146 19.118 19.000 -0.046 0.000 1.026 200 A HN 0.868 nan 8.150 nan 0.000 0.499 201 W N 0.036 121.316 121.300 -0.032 0.000 2.376 201 W HA 0.500 5.142 4.660 -0.030 0.000 0.322 201 W C 0.857 177.098 176.519 -0.463 0.000 1.160 201 W CA 0.498 57.694 57.345 -0.248 0.000 1.218 201 W CB 1.244 30.472 29.460 -0.388 0.000 1.205 201 W HN 0.940 nan 8.180 nan 0.000 0.559 202 G N 1.350 109.925 108.800 -0.377 0.000 2.504 202 G HA2 0.482 4.423 3.960 -0.032 0.000 0.288 202 G HA3 0.482 4.423 3.960 -0.032 0.000 0.288 202 G C -2.093 172.385 174.900 -0.703 0.000 1.182 202 G CA -0.380 44.220 45.100 -0.834 0.000 0.894 202 G HN 0.422 nan 8.290 nan 0.000 0.521 203 Y N -0.665 119.551 120.300 -0.140 0.000 2.406 203 Y HA 0.580 5.111 4.550 -0.032 0.000 0.340 203 Y C 0.372 176.267 175.900 -0.009 0.000 0.975 203 Y CA -0.829 57.251 58.100 -0.034 0.000 1.056 203 Y CB 2.537 40.981 38.460 -0.027 0.000 1.210 203 Y HN 0.521 nan 8.280 nan 0.000 0.448 204 R N 2.469 123.042 120.500 0.121 0.000 2.500 204 R HA 0.283 4.604 4.340 -0.032 0.000 0.299 204 R C -1.141 175.208 176.300 0.082 0.000 1.038 204 R CA -0.452 55.702 56.100 0.090 0.000 0.903 204 R CB 0.788 31.126 30.300 0.062 0.000 1.177 204 R HN 0.776 nan 8.270 nan 0.000 0.455 205 D N 3.324 123.770 120.400 0.076 0.000 2.708 205 D HA -0.189 4.431 4.640 -0.032 0.000 0.236 205 D C 0.771 177.106 176.300 0.058 0.000 1.146 205 D CA 2.330 56.363 54.000 0.055 0.000 0.662 205 D CB -0.910 39.914 40.800 0.040 0.000 1.059 205 D HN 1.059 nan 8.370 nan 0.000 0.428 206 G N -0.541 108.311 108.800 0.087 0.000 2.205 206 G HA2 -0.377 3.563 3.960 -0.032 0.000 0.261 206 G HA3 -0.377 3.563 3.960 -0.032 0.000 0.261 206 G C 0.366 175.344 174.900 0.130 0.000 0.980 206 G CA 0.617 45.769 45.100 0.086 0.000 0.632 206 G HN 0.701 nan 8.290 nan 0.000 0.533 207 K N 0.947 121.417 120.400 0.117 0.000 2.156 207 K HA 0.710 5.011 4.320 -0.032 0.000 0.271 207 K C 0.567 177.178 176.600 0.019 0.000 0.995 207 K CA -0.054 56.269 56.287 0.061 0.000 0.890 207 K CB 0.990 33.500 32.500 0.017 0.000 1.073 207 K HN 0.501 nan 8.250 nan 0.000 0.454 208 A N 3.450 126.197 122.820 -0.122 0.000 2.409 208 A HA 0.388 4.689 4.320 -0.032 0.000 0.267 208 A C -0.358 177.134 177.584 -0.153 0.000 1.127 208 A CA -0.424 51.348 52.037 -0.441 0.000 0.795 208 A CB 0.030 18.619 19.000 -0.685 0.000 1.061 208 A HN 0.576 nan 8.150 nan 0.000 0.502 209 V N 0.687 120.606 119.914 0.009 0.000 3.049 209 V HA 0.901 5.001 4.120 -0.032 0.000 0.309 209 V C -0.573 175.664 176.094 0.237 0.000 1.148 209 V CA -1.107 61.301 62.300 0.180 0.000 0.990 209 V CB 1.859 33.731 31.823 0.082 0.000 1.039 209 V HN 0.995 nan 8.190 nan 0.000 0.430 210 R N 1.407 122.008 120.500 0.169 0.000 2.836 210 R HA 0.847 5.168 4.340 -0.032 0.000 0.269 210 R C -0.294 176.065 176.300 0.098 0.000 1.010 210 R CA -0.390 55.736 56.100 0.043 0.000 0.930 210 R CB 2.264 32.343 30.300 -0.369 0.000 1.218 210 R HN 1.236 nan 8.270 nan 0.000 0.473 211 A N 1.296 124.194 122.820 0.130 0.000 2.531 211 A HA 0.265 4.565 4.320 -0.032 0.000 0.236 211 A C 0.555 178.197 177.584 0.097 0.000 1.062 211 A CA -0.275 51.842 52.037 0.134 0.000 0.760 211 A CB -0.008 19.079 19.000 0.146 0.000 0.995 211 A HN 0.524 nan 8.150 nan 0.000 0.501 212 V N 1.054 121.029 119.914 0.102 0.000 3.369 212 V HA 0.823 4.924 4.120 -0.032 0.000 0.309 212 V C 0.292 176.437 176.094 0.086 0.000 1.069 212 V CA -0.932 61.416 62.300 0.080 0.000 1.042 212 V CB 0.900 32.766 31.823 0.072 0.000 1.192 212 V HN 0.952 nan 8.190 nan 0.000 0.447 213 R N -0.162 120.371 120.500 0.055 0.000 2.782 213 R HA 0.805 5.125 4.340 -0.032 0.000 0.258 213 R C -0.252 176.071 176.300 0.037 0.000 1.055 213 R CA 0.034 56.154 56.100 0.033 0.000 1.065 213 R CB 1.821 32.125 30.300 0.006 0.000 1.172 213 R HN 0.951 nan 8.270 nan 0.000 0.510 214 V N -2.121 117.799 119.914 0.011 0.000 3.345 214 V HA 0.595 4.695 4.120 -0.032 0.000 0.308 214 V C -0.053 176.036 176.094 -0.008 0.000 1.168 214 V CA -0.982 61.326 62.300 0.012 0.000 1.024 214 V CB 1.752 33.580 31.823 0.008 0.000 1.211 214 V HN 0.635 nan 8.190 nan 0.000 0.461 215 S N 2.001 117.695 115.700 -0.009 0.000 2.572 215 S HA 0.363 4.813 4.470 -0.032 0.000 0.279 215 S C -2.345 172.242 174.600 -0.022 0.000 1.341 215 S CA -0.269 57.924 58.200 -0.012 0.000 1.043 215 S CB 0.118 63.313 63.200 -0.008 0.000 0.887 215 S HN 0.823 nan 8.310 nan 0.000 0.516 216 P HA 0.341 nan 4.420 nan 0.000 0.264 216 P C 0.382 177.667 177.300 -0.025 0.000 1.183 216 P CA 0.482 63.567 63.100 -0.025 0.000 0.763 216 P CB 0.166 31.855 31.700 -0.017 0.000 0.807 217 G N 1.114 109.891 108.800 -0.038 0.000 2.345 217 G HA2 0.040 3.980 3.960 -0.032 0.000 0.285 217 G HA3 0.040 3.980 3.960 -0.032 0.000 0.285 217 G C 0.386 175.242 174.900 -0.074 0.000 1.297 217 G CA -0.457 44.617 45.100 -0.043 0.000 0.875 217 G HN 0.325 nan 8.290 nan 0.000 0.506 218 M N -0.307 119.237 119.600 -0.095 0.000 2.213 218 M HA 0.189 4.649 4.480 -0.032 0.000 0.263 218 M C 1.630 177.834 176.300 -0.161 0.000 1.062 218 M CA 1.788 57.001 55.300 -0.145 0.000 1.105 218 M CB -0.172 32.295 32.600 -0.221 0.000 1.385 218 M HN 0.317 nan 8.290 nan 0.000 0.417 219 L N -1.932 119.208 121.223 -0.137 0.000 3.298 219 L HA 0.162 4.482 4.340 -0.032 0.000 0.296 219 L C 1.040 177.742 176.870 -0.279 0.000 1.237 219 L CA -0.352 54.377 54.840 -0.185 0.000 1.038 219 L CB -0.018 42.001 42.059 -0.067 0.000 1.423 219 L HN 0.085 nan 8.230 nan 0.000 0.605 220 D N 1.750 121.943 120.400 -0.346 0.000 2.137 220 D HA -0.106 4.514 4.640 -0.032 0.000 0.202 220 D C 2.083 177.952 176.300 -0.719 0.000 0.970 220 D CA 1.564 55.156 54.000 -0.680 0.000 0.837 220 D CB 0.450 40.908 40.800 -0.570 0.000 0.981 220 D HN 0.180 nan 8.370 nan 0.000 0.475 221 A N 0.230 122.768 122.820 -0.471 0.000 1.948 221 A HA -0.252 4.048 4.320 -0.032 0.000 0.220 221 A C 2.172 179.515 177.584 -0.401 0.000 1.177 221 A CA 2.040 53.862 52.037 -0.358 0.000 0.636 221 A CB -0.729 18.159 19.000 -0.186 0.000 0.815 221 A HN 0.478 nan 8.150 nan 0.000 0.449 222 Q N -1.323 118.089 119.800 -0.648 0.000 2.389 222 Q HA 0.289 4.610 4.340 -0.032 0.000 0.204 222 Q C 1.945 177.806 176.000 -0.233 0.000 0.944 222 Q CA 0.833 56.215 55.803 -0.702 0.000 0.908 222 Q CB -0.071 28.066 28.738 -1.003 0.000 1.002 222 Q HN 0.656 nan 8.270 nan 0.000 0.493 223 A N 0.079 122.772 122.820 -0.211 0.000 2.055 223 A HA 0.077 4.377 4.320 -0.032 0.000 0.205 223 A C 0.874 178.552 177.584 0.158 0.000 1.235 223 A CA 0.358 52.398 52.037 0.005 0.000 0.822 223 A CB 0.193 19.239 19.000 0.077 0.000 0.903 223 A HN 0.526 nan 8.150 nan 0.000 0.473 224 Y N -4.487 115.807 120.300 -0.010 0.000 3.022 224 Y HA 0.444 4.977 4.550 -0.027 0.000 0.275 224 Y C 0.868 176.762 175.900 -0.009 0.000 1.071 224 Y CA -0.293 57.816 58.100 0.014 0.000 1.276 224 Y CB -0.365 38.115 38.460 0.034 0.000 1.325 224 Y HN 0.009 nan 8.280 nan 0.000 0.594 225 G N 0.977 109.693 108.800 -0.140 0.000 3.284 225 G HA2 0.391 4.332 3.960 -0.032 0.000 0.236 225 G HA3 0.391 4.332 3.960 -0.032 0.000 0.236 225 G C -0.297 174.539 174.900 -0.106 0.000 1.158 225 G CA 0.038 45.065 45.100 -0.120 0.000 0.774 225 G HN 0.109 nan 8.290 nan 0.000 0.545 226 V N 0.430 120.266 119.914 -0.130 0.000 2.607 226 V HA 0.429 4.529 4.120 -0.032 0.000 0.289 226 V C -0.237 175.746 176.094 -0.186 0.000 1.053 226 V CA -0.441 61.722 62.300 -0.228 0.000 0.996 226 V CB 1.514 33.076 31.823 -0.434 0.000 0.995 226 V HN 0.170 nan 8.190 nan 0.000 0.476 227 K N 2.022 122.305 120.400 -0.196 0.000 2.324 227 K HA 0.779 5.080 4.320 -0.032 0.000 0.253 227 K C -0.420 176.102 176.600 -0.130 0.000 0.932 227 K CA -0.355 55.824 56.287 -0.180 0.000 0.799 227 K CB 2.144 34.466 32.500 -0.296 0.000 1.154 227 K HN 0.798 nan 8.250 nan 0.000 0.425 228 T N 0.558 115.080 114.554 -0.054 0.000 2.769 228 T HA 0.420 4.750 4.350 -0.032 0.000 0.306 228 T C -1.701 173.068 174.700 0.116 0.000 1.400 228 T CA -0.890 61.193 62.100 -0.028 0.000 1.007 228 T CB 0.808 69.626 68.868 -0.085 0.000 1.392 228 T HN 0.755 nan 8.240 nan 0.000 0.500 229 N N 0.464 119.227 118.700 0.104 0.000 2.502 229 N HA 0.421 5.142 4.740 -0.032 0.000 0.280 229 N C 0.967 176.569 175.510 0.152 0.000 1.223 229 N CA -0.552 52.597 53.050 0.164 0.000 0.966 229 N CB 0.459 38.976 38.487 0.050 0.000 1.203 229 N HN 0.272 nan 8.380 nan 0.000 0.565 230 V N -0.102 119.907 119.914 0.158 0.000 2.809 230 V HA -0.167 3.933 4.120 -0.032 0.000 0.256 230 V C 1.908 178.118 176.094 0.194 0.000 1.080 230 V CA 1.751 64.157 62.300 0.176 0.000 1.102 230 V CB -0.816 31.127 31.823 0.200 0.000 0.705 230 V HN 0.646 nan 8.190 nan 0.000 0.475 231 Q N -0.696 119.112 119.800 0.014 0.000 2.020 231 Q HA -0.190 4.131 4.340 -0.032 0.000 0.198 231 Q C 1.994 178.079 176.000 0.141 0.000 0.974 231 Q CA 1.902 57.725 55.803 0.034 0.000 0.829 231 Q CB -0.213 28.414 28.738 -0.185 0.000 0.894 231 Q HN 0.560 nan 8.270 nan 0.000 0.433 232 D N 0.466 120.918 120.400 0.087 0.000 2.123 232 D HA -0.167 4.453 4.640 -0.032 0.000 0.196 232 D C 1.702 178.124 176.300 0.203 0.000 0.992 232 D CA 1.120 55.186 54.000 0.110 0.000 0.833 232 D CB -0.069 40.750 40.800 0.031 0.000 0.954 232 D HN 0.088 nan 8.370 nan 0.000 0.455 233 M N 0.474 120.203 119.600 0.216 0.000 2.175 233 M HA -0.016 4.445 4.480 -0.032 0.000 0.264 233 M C 1.849 178.327 176.300 0.297 0.000 1.063 233 M CA 1.213 56.694 55.300 0.302 0.000 1.119 233 M CB -0.218 32.540 32.600 0.265 0.000 1.377 233 M HN -0.009 nan 8.290 nan 0.000 0.415 234 A N 0.290 123.261 122.820 0.252 0.000 1.908 234 A HA -0.193 4.107 4.320 -0.032 0.000 0.218 234 A C 2.036 179.690 177.584 0.117 0.000 1.181 234 A CA 2.080 54.224 52.037 0.178 0.000 0.627 234 A CB -1.045 18.077 19.000 0.203 0.000 0.818 234 A HN 0.665 nan 8.150 nan 0.000 0.445 235 N N -1.276 117.518 118.700 0.157 0.000 2.309 235 N HA -0.148 4.573 4.740 -0.032 0.000 0.182 235 N C 1.616 177.214 175.510 0.147 0.000 1.018 235 N CA 1.049 54.166 53.050 0.110 0.000 0.876 235 N CB -0.339 38.218 38.487 0.116 0.000 0.972 235 N HN 0.836 nan 8.380 nan 0.000 0.434 236 W N 2.004 123.315 121.300 0.018 0.000 2.355 236 W HA -0.167 4.474 4.660 -0.031 0.000 0.309 236 W C 1.542 178.005 176.519 -0.093 0.000 1.206 236 W CA 0.907 58.246 57.345 -0.009 0.000 1.284 236 W CB -0.061 29.433 29.460 0.055 0.000 1.145 236 W HN -0.195 nan 8.180 nan 0.000 0.502 237 V N 1.829 121.692 119.914 -0.085 0.000 2.343 237 V HA -0.375 3.726 4.120 -0.032 0.000 0.247 237 V C 2.475 178.221 176.094 -0.580 0.000 1.051 237 V CA 2.202 64.254 62.300 -0.414 0.000 1.036 237 V CB -0.873 30.833 31.823 -0.195 0.000 0.654 237 V HN 0.218 nan 8.190 nan 0.000 0.451 238 M N -0.301 119.107 119.600 -0.320 0.000 2.117 238 M HA -0.164 4.297 4.480 -0.032 0.000 0.262 238 M C 2.406 178.496 176.300 -0.350 0.000 1.065 238 M CA 2.086 57.202 55.300 -0.307 0.000 1.114 238 M CB -0.634 31.866 32.600 -0.165 0.000 1.361 238 M HN 0.431 nan 8.290 nan 0.000 0.408 239 A N 0.600 123.230 122.820 -0.316 0.000 1.933 239 A HA -0.150 4.151 4.320 -0.032 0.000 0.218 239 A C 1.885 179.200 177.584 -0.449 0.000 1.175 239 A CA 1.602 53.457 52.037 -0.304 0.000 0.628 239 A CB -0.752 18.128 19.000 -0.201 0.000 0.814 239 A HN 0.522 nan 8.150 nan 0.000 0.444 240 N N -1.111 117.162 118.700 -0.710 0.000 2.354 240 N HA -0.071 4.650 4.740 -0.032 0.000 0.179 240 N C 1.744 176.757 175.510 -0.829 0.000 1.021 240 N CA 1.425 53.995 53.050 -0.800 0.000 0.887 240 N CB -0.160 37.693 38.487 -1.057 0.000 0.974 240 N HN 0.630 nan 8.380 nan 0.000 0.437 241 M N 0.516 119.513 119.600 -1.005 0.000 2.254 241 M HA -0.004 4.457 4.480 -0.032 0.000 0.265 241 M C 0.381 176.470 176.300 -0.351 0.000 1.066 241 M CA 1.212 56.078 55.300 -0.723 0.000 1.123 241 M CB 0.311 32.511 32.600 -0.666 0.000 1.388 241 M HN -0.027 nan 8.290 nan 0.000 0.425 242 A N 0.207 122.834 122.820 -0.322 0.000 3.317 242 A HA 0.438 4.739 4.320 -0.032 0.000 0.307 242 A C -2.190 175.287 177.584 -0.180 0.000 1.003 242 A CA -1.028 50.884 52.037 -0.209 0.000 0.882 242 A CB -0.127 18.767 19.000 -0.177 0.000 1.136 242 A HN 0.306 nan 8.150 nan 0.000 0.488 243 P HA -0.168 nan 4.420 nan 0.000 0.226 243 P C 1.071 178.314 177.300 -0.096 0.000 1.153 243 P CA 0.976 63.994 63.100 -0.136 0.000 0.777 243 P CB 0.219 31.844 31.700 -0.124 0.000 0.794 244 E N 0.277 120.422 120.200 -0.090 0.000 2.267 244 E HA -0.173 4.157 4.350 -0.032 0.000 0.197 244 E C 0.891 177.453 176.600 -0.064 0.000 0.998 244 E CA 0.967 57.326 56.400 -0.069 0.000 0.830 244 E CB -1.040 28.620 29.700 -0.067 0.000 0.751 244 E HN 0.263 nan 8.360 nan 0.000 0.491 245 N N 0.773 119.428 118.700 -0.075 0.000 2.336 245 N HA 0.062 4.783 4.740 -0.032 0.000 0.189 245 N C -0.272 175.204 175.510 -0.056 0.000 1.113 245 N CA 0.088 53.099 53.050 -0.065 0.000 0.858 245 N CB 0.827 39.269 38.487 -0.076 0.000 0.970 245 N HN -0.014 nan 8.380 nan 0.000 0.471 246 V N 1.439 121.318 119.914 -0.057 0.000 2.432 246 V HA 0.257 4.358 4.120 -0.032 0.000 0.271 246 V C 1.236 177.312 176.094 -0.030 0.000 1.046 246 V CA -0.300 61.975 62.300 -0.042 0.000 0.945 246 V CB 1.084 32.879 31.823 -0.046 0.000 0.992 246 V HN 0.149 nan 8.190 nan 0.000 0.471 247 A N 3.671 126.478 122.820 -0.022 0.000 1.935 247 A HA 0.035 4.335 4.320 -0.032 0.000 0.214 247 A C 0.932 178.508 177.584 -0.014 0.000 1.178 247 A CA 0.396 52.422 52.037 -0.019 0.000 0.640 247 A CB -0.141 18.849 19.000 -0.017 0.000 0.825 247 A HN 0.736 nan 8.150 nan 0.000 0.447 248 D N 0.425 120.819 120.400 -0.009 0.000 2.401 248 D HA 0.391 5.011 4.640 -0.032 0.000 0.254 248 D C 1.240 177.537 176.300 -0.004 0.000 1.192 248 D CA 0.742 54.739 54.000 -0.005 0.000 0.885 248 D CB 1.420 42.221 40.800 0.000 0.000 1.147 248 D HN 0.238 nan 8.370 nan 0.000 0.478 249 A N 2.717 125.535 122.820 -0.004 0.000 1.930 249 A HA -0.177 4.123 4.320 -0.032 0.000 0.217 249 A C 2.116 179.701 177.584 0.003 0.000 1.175 249 A CA 1.795 53.830 52.037 -0.003 0.000 0.627 249 A CB -0.330 18.668 19.000 -0.003 0.000 0.815 249 A HN 0.564 nan 8.150 nan 0.000 0.443 250 S N -0.600 115.104 115.700 0.007 0.000 2.406 250 S HA -0.069 4.382 4.470 -0.032 0.000 0.228 250 S C 1.818 176.431 174.600 0.021 0.000 1.020 250 S CA 1.239 59.448 58.200 0.014 0.000 0.965 250 S CB -0.486 62.722 63.200 0.013 0.000 0.798 250 S HN 0.373 nan 8.310 nan 0.000 0.488 251 L N 2.134 123.369 121.223 0.020 0.000 2.072 251 L HA 0.164 4.484 4.340 -0.032 0.000 0.205 251 L C 2.483 179.365 176.870 0.020 0.000 1.079 251 L CA 1.870 56.729 54.840 0.032 0.000 0.752 251 L CB -0.874 41.206 42.059 0.035 0.000 0.906 251 L HN 0.378 nan 8.230 nan 0.000 0.436 252 K N -0.879 119.522 120.400 0.002 0.000 2.032 252 K HA -0.249 4.052 4.320 -0.032 0.000 0.209 252 K C 2.064 178.660 176.600 -0.007 0.000 1.048 252 K CA 2.018 58.296 56.287 -0.015 0.000 0.927 252 K CB -0.178 32.309 32.500 -0.022 0.000 0.712 252 K HN 0.517 nan 8.250 nan 0.000 0.441 253 Q N -0.670 119.134 119.800 0.007 0.000 2.119 253 Q HA -0.088 4.233 4.340 -0.032 0.000 0.201 253 Q C 2.164 178.188 176.000 0.040 0.000 0.972 253 Q CA 1.339 57.153 55.803 0.018 0.000 0.847 253 Q CB -0.122 28.629 28.738 0.021 0.000 0.903 253 Q HN 0.570 nan 8.270 nan 0.000 0.433 254 G N 1.019 109.850 108.800 0.052 0.000 2.422 254 G HA2 -0.223 3.718 3.960 -0.032 0.000 0.218 254 G HA3 -0.223 3.718 3.960 -0.032 0.000 0.218 254 G C 1.407 176.366 174.900 0.098 0.000 1.146 254 G CA 0.499 45.650 45.100 0.085 0.000 0.769 254 G HN 0.217 nan 8.290 nan 0.000 0.547 255 I N 1.361 121.965 120.570 0.056 0.000 2.208 255 I HA -0.205 3.945 4.170 -0.032 0.000 0.245 255 I C 3.270 179.405 176.117 0.031 0.000 1.097 255 I CA 1.077 62.392 61.300 0.025 0.000 1.363 255 I CB -0.169 37.787 38.000 -0.074 0.000 1.051 255 I HN 0.247 nan 8.210 nan 0.000 0.413 256 A N 0.696 123.524 122.820 0.013 0.000 1.930 256 A HA -0.127 4.174 4.320 -0.032 0.000 0.217 256 A C 2.279 179.895 177.584 0.054 0.000 1.175 256 A CA 1.257 53.298 52.037 0.007 0.000 0.627 256 A CB -0.779 18.213 19.000 -0.013 0.000 0.815 256 A HN 0.385 nan 8.150 nan 0.000 0.443 257 L N -0.836 120.445 121.223 0.096 0.000 2.131 257 L HA -0.178 4.142 4.340 -0.032 0.000 0.210 257 L C 2.963 179.989 176.870 0.261 0.000 1.092 257 L CA 0.987 55.928 54.840 0.169 0.000 0.759 257 L CB -0.423 41.742 42.059 0.176 0.000 0.903 257 L HN 0.433 nan 8.230 nan 0.000 0.435 258 A N -1.019 121.947 122.820 0.243 0.000 2.066 258 A HA -0.159 4.142 4.320 -0.032 0.000 0.218 258 A C 2.074 179.883 177.584 0.375 0.000 1.157 258 A CA 1.023 53.261 52.037 0.335 0.000 0.670 258 A CB -0.204 19.029 19.000 0.388 0.000 0.804 258 A HN 0.459 nan 8.150 nan 0.000 0.453 259 Q N 0.020 119.950 119.800 0.215 0.000 2.280 259 Q HA 0.187 4.507 4.340 -0.032 0.000 0.201 259 Q C -0.228 175.790 176.000 0.031 0.000 0.890 259 Q CA -0.311 55.552 55.803 0.099 0.000 0.947 259 Q CB 0.393 29.103 28.738 -0.048 0.000 1.081 259 Q HN 0.527 nan 8.270 nan 0.000 0.502 260 S N 0.678 116.395 115.700 0.030 0.000 2.592 260 S HA 0.296 4.746 4.470 -0.032 0.000 0.271 260 S C -0.068 174.363 174.600 -0.282 0.000 1.326 260 S CA -0.375 57.708 58.200 -0.195 0.000 1.024 260 S CB 0.705 63.702 63.200 -0.339 0.000 0.921 260 S HN 0.184 nan 8.310 nan 0.000 0.527 261 R N 1.113 121.396 120.500 -0.362 0.000 2.202 261 R HA 0.304 4.625 4.340 -0.032 0.000 0.334 261 R C -0.427 175.628 176.300 -0.409 0.000 1.036 261 R CA -0.017 55.956 56.100 -0.210 0.000 0.878 261 R CB 0.220 30.421 30.300 -0.165 0.000 1.067 261 R HN 0.658 nan 8.270 nan 0.000 0.457 262 Y N 0.326 120.610 120.300 -0.026 0.000 2.522 262 Y HA 0.246 4.778 4.550 -0.031 0.000 0.277 262 Y C -0.099 175.423 175.900 -0.630 0.000 1.104 262 Y CA 0.114 58.014 58.100 -0.333 0.000 1.260 262 Y CB 0.605 38.877 38.460 -0.314 0.000 1.151 262 Y HN 0.460 nan 8.280 nan 0.000 0.539 263 W N -0.203 121.248 121.300 0.252 0.000 3.217 263 W HA 0.554 5.194 4.660 -0.034 0.000 0.323 263 W C -0.647 175.967 176.519 0.158 0.000 1.216 263 W CA -1.208 56.240 57.345 0.173 0.000 1.194 263 W CB 1.097 30.637 29.460 0.134 0.000 1.397 263 W HN -0.503 nan 8.180 nan 0.000 0.537 264 R N 2.204 122.882 120.500 0.296 0.000 2.393 264 R HA 0.744 5.065 4.340 -0.032 0.000 0.310 264 R C -1.401 174.898 176.300 -0.002 0.000 0.968 264 R CA -0.611 55.473 56.100 -0.028 0.000 0.867 264 R CB 0.715 30.940 30.300 -0.124 0.000 1.124 264 R HN 0.556 nan 8.270 nan 0.000 0.450 265 I N 5.061 125.576 120.570 -0.091 0.000 2.517 265 I HA 0.322 4.472 4.170 -0.032 0.000 0.280 265 I C 0.809 176.872 176.117 -0.089 0.000 1.061 265 I CA -0.114 61.157 61.300 -0.047 0.000 1.091 265 I CB 1.634 39.636 38.000 0.003 0.000 1.205 265 I HN 0.982 nan 8.210 nan 0.000 0.459 266 G N 4.715 113.463 108.800 -0.087 0.000 2.629 266 G HA2 -0.363 3.578 3.960 -0.032 0.000 0.313 266 G HA3 -0.363 3.578 3.960 -0.032 0.000 0.313 266 G C 0.916 175.739 174.900 -0.128 0.000 1.217 266 G CA 0.765 45.815 45.100 -0.083 0.000 0.994 266 G HN 0.846 nan 8.290 nan 0.000 0.549 267 S N 0.336 115.980 115.700 -0.093 0.000 2.575 267 S HA 0.464 4.915 4.470 -0.032 0.000 0.215 267 S C 0.970 175.521 174.600 -0.083 0.000 0.966 267 S CA 1.168 59.320 58.200 -0.081 0.000 0.911 267 S CB -0.233 62.945 63.200 -0.036 0.000 0.780 267 S HN 1.253 nan 8.310 nan 0.000 0.514 268 M N -0.365 119.160 119.600 -0.125 0.000 2.777 268 M HA 0.764 5.225 4.480 -0.032 0.000 0.307 268 M C -1.835 174.318 176.300 -0.244 0.000 1.228 268 M CA -1.009 54.280 55.300 -0.017 0.000 0.871 268 M CB 1.194 33.875 32.600 0.134 0.000 1.721 268 M HN -0.022 nan 8.290 nan 0.000 0.487 269 Y N -0.036 120.377 120.300 0.187 0.000 2.462 269 Y HA 0.515 5.045 4.550 -0.033 0.000 0.346 269 Y C -0.710 175.349 175.900 0.265 0.000 0.976 269 Y CA -0.686 57.535 58.100 0.202 0.000 1.044 269 Y CB 1.935 40.480 38.460 0.142 0.000 1.230 269 Y HN 0.670 nan 8.280 nan 0.000 0.455 270 Q N 1.685 121.761 119.800 0.461 0.000 2.296 270 Q HA 0.585 4.906 4.340 -0.032 0.000 0.257 270 Q C 0.022 176.308 176.000 0.477 0.000 0.942 270 Q CA -0.211 55.864 55.803 0.453 0.000 0.939 270 Q CB 1.221 30.243 28.738 0.473 0.000 1.198 270 Q HN 0.904 nan 8.270 nan 0.000 0.429 271 G N 2.731 111.788 108.800 0.429 0.000 2.606 271 G HA2 0.464 4.405 3.960 -0.032 0.000 0.262 271 G HA3 0.464 4.405 3.960 -0.032 0.000 0.262 271 G C -0.870 174.197 174.900 0.278 0.000 1.394 271 G CA -0.847 44.524 45.100 0.452 0.000 1.044 271 G HN 0.619 nan 8.290 nan 0.000 0.553 272 L N 1.180 122.543 121.223 0.234 0.000 2.282 272 L HA 0.434 4.755 4.340 -0.032 0.000 0.287 272 L C 1.443 178.367 176.870 0.089 0.000 1.075 272 L CA 0.419 55.273 54.840 0.024 0.000 0.839 272 L CB 0.289 42.350 42.059 0.003 0.000 1.219 272 L HN 1.036 nan 8.230 nan 0.000 0.434 273 G N 2.100 110.922 108.800 0.037 0.000 4.039 273 G HA2 -0.311 3.629 3.960 -0.032 0.000 0.220 273 G HA3 -0.311 3.629 3.960 -0.032 0.000 0.220 273 G C 0.042 174.996 174.900 0.089 0.000 1.391 273 G CA -0.124 44.996 45.100 0.033 0.000 0.920 273 G HN 0.526 nan 8.290 nan 0.000 0.599 274 W N 2.510 123.931 121.300 0.203 0.000 2.170 274 W HA 0.545 5.186 4.660 -0.032 0.000 0.342 274 W C 0.900 177.558 176.519 0.232 0.000 1.294 274 W CA -0.050 57.408 57.345 0.190 0.000 1.246 274 W CB 0.355 29.896 29.460 0.135 0.000 1.156 274 W HN 0.365 nan 8.180 nan 0.000 0.572 275 E N 1.443 121.983 120.200 0.567 0.000 2.277 275 E HA 0.624 4.955 4.350 -0.032 0.000 0.266 275 E C -0.890 176.011 176.600 0.502 0.000 0.901 275 E CA -1.229 55.478 56.400 0.511 0.000 0.782 275 E CB 1.848 31.844 29.700 0.493 0.000 1.228 275 E HN 0.174 nan 8.360 nan 0.000 0.424 276 M N 1.606 121.458 119.600 0.421 0.000 2.501 276 M HA 0.436 4.896 4.480 -0.032 0.000 0.293 276 M C -1.640 174.892 176.300 0.387 0.000 1.192 276 M CA -0.364 55.121 55.300 0.309 0.000 0.886 276 M CB 1.813 34.520 32.600 0.178 0.000 1.710 276 M HN 0.295 nan 8.290 nan 0.000 0.457 277 L N 1.522 122.936 121.223 0.319 0.000 2.370 277 L HA 0.606 4.927 4.340 -0.032 0.000 0.266 277 L C -0.379 176.664 176.870 0.287 0.000 1.002 277 L CA -0.732 54.304 54.840 0.326 0.000 0.818 277 L CB 1.679 43.852 42.059 0.190 0.000 1.325 277 L HN 0.572 nan 8.230 nan 0.000 0.418 278 N N 0.848 119.707 118.700 0.265 0.000 2.492 278 N HA 0.012 4.733 4.740 -0.032 0.000 0.260 278 N C -1.069 174.574 175.510 0.221 0.000 1.215 278 N CA -0.044 53.115 53.050 0.183 0.000 0.923 278 N CB 0.927 39.493 38.487 0.131 0.000 1.092 278 N HN 0.555 nan 8.380 nan 0.000 0.448 279 W N 3.312 124.648 121.300 0.061 0.000 2.469 279 W HA 0.362 5.003 4.660 -0.032 0.000 0.320 279 W C -2.402 174.142 176.519 0.043 0.000 1.086 279 W CA -1.665 55.724 57.345 0.072 0.000 1.211 279 W CB 1.073 30.581 29.460 0.081 0.000 1.298 279 W HN 0.381 nan 8.180 nan 0.000 0.525 280 P HA 0.203 nan 4.420 nan 0.000 0.275 280 P C -1.142 175.715 177.300 -0.738 0.000 1.228 280 P CA -0.225 62.003 63.100 -1.454 0.000 0.786 280 P CB 1.724 32.856 31.700 -0.946 0.000 0.927 281 V N 1.825 121.241 119.914 -0.829 0.000 2.841 281 V HA 0.258 4.359 4.120 -0.032 0.000 0.310 281 V C -0.538 175.390 176.094 -0.278 0.000 1.090 281 V CA -0.813 61.281 62.300 -0.344 0.000 0.930 281 V CB 2.141 33.885 31.823 -0.133 0.000 1.014 281 V HN 0.450 nan 8.190 nan 0.000 0.425 282 E N 3.338 123.397 120.200 -0.234 0.000 2.373 282 E HA 0.347 4.677 4.350 -0.032 0.000 0.263 282 E C 1.029 177.330 176.600 -0.498 0.000 1.073 282 E CA 0.334 56.581 56.400 -0.255 0.000 0.894 282 E CB 1.782 31.358 29.700 -0.206 0.000 1.008 282 E HN 0.832 nan 8.360 nan 0.000 0.420 283 A N 3.665 125.946 122.820 -0.899 0.000 1.883 283 A HA -0.275 4.025 4.320 -0.032 0.000 0.217 283 A C 1.694 178.949 177.584 -0.548 0.000 1.186 283 A CA 2.171 53.491 52.037 -1.195 0.000 0.624 283 A CB -0.693 17.618 19.000 -1.147 0.000 0.822 283 A HN 0.726 nan 8.150 nan 0.000 0.444 284 N N -0.112 118.375 118.700 -0.355 0.000 2.223 284 N HA -0.121 4.599 4.740 -0.032 0.000 0.185 284 N C 1.358 176.754 175.510 -0.190 0.000 1.016 284 N CA 2.196 55.112 53.050 -0.223 0.000 0.863 284 N CB -1.621 36.771 38.487 -0.158 0.000 0.983 284 N HN 0.356 nan 8.380 nan 0.000 0.429 285 T N 0.871 115.304 114.554 -0.202 0.000 2.684 285 T HA -0.064 4.267 4.350 -0.032 0.000 0.267 285 T C 2.004 176.619 174.700 -0.142 0.000 1.036 285 T CA 1.820 63.828 62.100 -0.153 0.000 1.148 285 T CB -0.402 68.375 68.868 -0.153 0.000 0.863 285 T HN 0.128 nan 8.240 nan 0.000 0.436 286 V N 0.919 120.702 119.914 -0.218 0.000 2.379 286 V HA -0.088 4.013 4.120 -0.032 0.000 0.245 286 V C 2.659 178.707 176.094 -0.077 0.000 1.044 286 V CA 1.034 63.232 62.300 -0.171 0.000 1.036 286 V CB -0.753 30.840 31.823 -0.382 0.000 0.664 286 V HN 0.294 nan 8.190 nan 0.000 0.453 287 V N 0.241 120.071 119.914 -0.140 0.000 2.295 287 V HA -0.252 3.848 4.120 -0.032 0.000 0.246 287 V C 2.456 178.509 176.094 -0.069 0.000 1.049 287 V CA 2.113 64.353 62.300 -0.099 0.000 1.024 287 V CB -0.663 31.084 31.823 -0.128 0.000 0.648 287 V HN 0.600 nan 8.190 nan 0.000 0.447 288 E N 0.297 120.451 120.200 -0.077 0.000 2.150 288 E HA -0.119 4.211 4.350 -0.032 0.000 0.193 288 E C 2.251 178.829 176.600 -0.037 0.000 0.985 288 E CA 1.072 57.438 56.400 -0.057 0.000 0.814 288 E CB -0.405 29.257 29.700 -0.064 0.000 0.752 288 E HN 0.647 nan 8.360 nan 0.000 0.466 289 G N 1.022 109.810 108.800 -0.021 0.000 2.534 289 G HA2 -0.220 3.720 3.960 -0.032 0.000 0.217 289 G HA3 -0.220 3.720 3.960 -0.032 0.000 0.217 289 G C 1.619 176.526 174.900 0.013 0.000 1.128 289 G CA 0.856 45.961 45.100 0.007 0.000 0.784 289 G HN 0.341 nan 8.290 nan 0.000 0.542 290 S N -0.449 115.254 115.700 0.006 0.000 2.496 290 S HA 0.022 4.473 4.470 -0.032 0.000 0.224 290 S C 0.763 175.330 174.600 -0.055 0.000 0.996 290 S CA -0.081 58.108 58.200 -0.017 0.000 0.927 290 S CB -0.009 63.175 63.200 -0.025 0.000 0.774 290 S HN 0.319 nan 8.310 nan 0.000 0.524 291 D N 2.407 122.778 120.400 -0.049 0.000 2.455 291 D HA 0.044 4.664 4.640 -0.032 0.000 0.241 291 D C 1.265 177.530 176.300 -0.059 0.000 1.138 291 D CA 0.642 54.611 54.000 -0.052 0.000 0.877 291 D CB 1.390 42.165 40.800 -0.041 0.000 1.187 291 D HN 0.423 nan 8.370 nan 0.000 0.451 292 S N 2.318 117.980 115.700 -0.063 0.000 2.442 292 S HA -0.189 4.262 4.470 -0.032 0.000 0.236 292 S C 1.857 176.426 174.600 -0.052 0.000 1.007 292 S CA 0.778 58.935 58.200 -0.071 0.000 0.965 292 S CB 0.005 63.168 63.200 -0.062 0.000 0.773 292 S HN 0.393 nan 8.310 nan 0.000 0.504 293 K N 0.806 121.184 120.400 -0.037 0.000 2.147 293 K HA 0.054 4.355 4.320 -0.032 0.000 0.205 293 K C 1.974 178.558 176.600 -0.026 0.000 1.049 293 K CA 1.277 57.550 56.287 -0.025 0.000 0.936 293 K CB -1.004 31.485 32.500 -0.019 0.000 0.722 293 K HN 0.531 nan 8.250 nan 0.000 0.446 294 V N -0.134 119.759 119.914 -0.035 0.000 2.374 294 V HA 0.158 4.259 4.120 -0.032 0.000 0.241 294 V C 2.658 178.724 176.094 -0.046 0.000 1.034 294 V CA 1.478 63.757 62.300 -0.034 0.000 1.037 294 V CB -0.758 31.047 31.823 -0.030 0.000 0.682 294 V HN 0.548 nan 8.190 nan 0.000 0.463 295 A N -0.211 122.567 122.820 -0.070 0.000 2.019 295 A HA -0.053 4.248 4.320 -0.032 0.000 0.219 295 A C 2.020 179.522 177.584 -0.137 0.000 1.164 295 A CA 1.480 53.447 52.037 -0.116 0.000 0.644 295 A CB -0.436 18.458 19.000 -0.176 0.000 0.805 295 A HN 0.519 nan 8.150 nan 0.000 0.449 296 L N -0.905 120.262 121.223 -0.094 0.000 2.640 296 L HA 0.267 4.587 4.340 -0.032 0.000 0.230 296 L C 1.100 177.969 176.870 -0.002 0.000 1.123 296 L CA -0.169 54.643 54.840 -0.045 0.000 0.900 296 L CB -0.221 41.817 42.059 -0.035 0.000 1.146 296 L HN 0.359 nan 8.230 nan 0.000 0.484 297 A N 1.533 124.344 122.820 -0.014 0.000 2.371 297 A HA 0.468 4.768 4.320 -0.032 0.000 0.257 297 A C -2.235 175.333 177.584 -0.025 0.000 1.089 297 A CA -1.065 50.969 52.037 -0.004 0.000 0.794 297 A CB -0.262 18.729 19.000 -0.015 0.000 1.029 297 A HN -0.083 nan 8.150 nan 0.000 0.488 298 P HA 0.406 nan 4.420 nan 0.000 0.282 298 P C -1.117 176.053 177.300 -0.217 0.000 1.274 298 P CA 0.330 63.328 63.100 -0.169 0.000 0.770 298 P CB 0.507 32.102 31.700 -0.174 0.000 0.867 299 L N 5.774 126.853 121.223 -0.240 0.000 2.388 299 L HA 0.532 4.853 4.340 -0.032 0.000 0.264 299 L C -2.294 174.431 176.870 -0.243 0.000 0.998 299 L CA -2.846 51.877 54.840 -0.195 0.000 0.817 299 L CB 2.744 44.738 42.059 -0.108 0.000 1.338 299 L HN 0.157 nan 8.230 nan 0.000 0.414 300 P HA 0.127 nan 4.420 nan 0.000 0.271 300 P C -0.863 176.366 177.300 -0.119 0.000 1.218 300 P CA -0.196 62.796 63.100 -0.181 0.000 0.780 300 P CB 1.242 32.873 31.700 -0.115 0.000 0.901 301 V N -1.024 118.824 119.914 -0.110 0.000 2.769 301 V HA 0.900 5.001 4.120 -0.032 0.000 0.312 301 V C -0.438 175.731 176.094 0.126 0.000 1.058 301 V CA -1.419 60.878 62.300 -0.004 0.000 0.952 301 V CB 1.510 33.262 31.823 -0.119 0.000 1.019 301 V HN 0.651 nan 8.190 nan 0.000 0.445 302 A N 2.167 125.120 122.820 0.221 0.000 2.287 302 A HA 0.592 4.893 4.320 -0.032 0.000 0.317 302 A C -0.038 177.771 177.584 0.376 0.000 1.220 302 A CA -0.572 51.607 52.037 0.236 0.000 0.835 302 A CB 0.548 19.625 19.000 0.129 0.000 1.180 302 A HN 1.033 nan 8.150 nan 0.000 0.500 303 E N 1.824 122.242 120.200 0.363 0.000 2.414 303 E HA 0.280 4.611 4.350 -0.032 0.000 0.263 303 E C -0.891 175.673 176.600 -0.058 0.000 1.000 303 E CA 0.012 56.436 56.400 0.039 0.000 0.914 303 E CB 0.578 30.268 29.700 -0.016 0.000 0.948 303 E HN 0.387 nan 8.360 nan 0.000 0.444 304 V N 6.228 126.015 119.914 -0.212 0.000 2.294 304 V HA 0.209 4.309 4.120 -0.032 0.000 0.272 304 V C -0.058 175.915 176.094 -0.202 0.000 1.027 304 V CA -0.486 61.729 62.300 -0.141 0.000 0.823 304 V CB 0.474 32.231 31.823 -0.109 0.000 1.030 304 V HN 0.617 nan 8.190 nan 0.000 0.457 305 N N 5.226 123.850 118.700 -0.126 0.000 2.448 305 N HA 0.532 5.253 4.740 -0.032 0.000 0.279 305 N C -2.489 172.982 175.510 -0.064 0.000 1.025 305 N CA -1.136 51.852 53.050 -0.103 0.000 0.898 305 N CB 2.568 41.006 38.487 -0.081 0.000 1.303 305 N HN 0.409 nan 8.380 nan 0.000 0.495 306 P HA 0.342 nan 4.420 nan 0.000 0.272 306 P C -2.704 174.517 177.300 -0.133 0.000 1.240 306 P CA -0.937 62.115 63.100 -0.079 0.000 0.791 306 P CB -0.219 31.448 31.700 -0.055 0.000 0.978 307 P HA 0.094 nan 4.420 nan 0.000 0.265 307 P C -0.716 176.417 177.300 -0.279 0.000 1.187 307 P CA 0.242 63.136 63.100 -0.343 0.000 0.766 307 P CB 0.185 31.566 31.700 -0.532 0.000 0.820 308 A N 5.277 127.920 122.820 -0.295 0.000 2.362 308 A HA 0.461 4.762 4.320 -0.032 0.000 0.276 308 A C -2.140 175.307 177.584 -0.228 0.000 1.153 308 A CA -1.371 50.535 52.037 -0.219 0.000 0.813 308 A CB -0.719 18.159 19.000 -0.203 0.000 1.081 308 A HN 0.379 nan 8.150 nan 0.000 0.507 309 P HA 0.212 nan 4.420 nan 0.000 0.271 309 P C -2.540 174.682 177.300 -0.130 0.000 1.244 309 P CA -0.989 62.032 63.100 -0.133 0.000 0.793 309 P CB -0.401 31.244 31.700 -0.091 0.000 0.984 310 P HA -0.008 nan 4.420 nan 0.000 0.264 310 P C -0.757 176.482 177.300 -0.102 0.000 1.193 310 P CA 0.519 63.558 63.100 -0.102 0.000 0.763 310 P CB 0.112 31.763 31.700 -0.082 0.000 0.810 311 V N 5.660 125.506 119.914 -0.115 0.000 2.364 311 V HA 0.099 4.200 4.120 -0.032 0.000 0.272 311 V C 1.550 177.600 176.094 -0.074 0.000 1.036 311 V CA -0.245 61.995 62.300 -0.099 0.000 0.880 311 V CB 1.214 32.958 31.823 -0.131 0.000 0.991 311 V HN 0.519 nan 8.190 nan 0.000 0.460 312 K N 3.622 123.989 120.400 -0.054 0.000 2.097 312 K HA -0.006 4.295 4.320 -0.032 0.000 0.206 312 K C 1.288 177.872 176.600 -0.027 0.000 1.049 312 K CA 1.266 57.524 56.287 -0.048 0.000 0.933 312 K CB -0.093 32.382 32.500 -0.042 0.000 0.717 312 K HN 0.728 nan 8.250 nan 0.000 0.442 313 A N 2.264 125.096 122.820 0.020 0.000 3.037 313 A HA 0.217 4.518 4.320 -0.032 0.000 0.272 313 A C -0.426 177.248 177.584 0.151 0.000 1.723 313 A CA 0.007 52.114 52.037 0.118 0.000 1.413 313 A CB -0.224 18.866 19.000 0.151 0.000 1.112 313 A HN 0.022 nan 8.150 nan 0.000 0.606 314 S N 0.781 116.535 115.700 0.090 0.000 2.548 314 S HA 0.474 4.925 4.470 -0.032 0.000 0.286 314 S C -0.877 173.775 174.600 0.085 0.000 1.098 314 S CA -0.575 57.682 58.200 0.095 0.000 0.930 314 S CB 1.130 64.301 63.200 -0.048 0.000 1.070 314 S HN 0.696 nan 8.310 nan 0.000 0.480 315 W N 4.474 125.779 121.300 0.007 0.000 2.387 315 W HA 0.503 5.144 4.660 -0.031 0.000 0.310 315 W C -1.682 174.672 176.519 -0.274 0.000 1.181 315 W CA -0.465 56.806 57.345 -0.122 0.000 1.333 315 W CB 0.396 29.902 29.460 0.077 0.000 1.286 315 W HN 0.327 nan 8.180 nan 0.000 0.455 316 V N 7.773 127.234 119.914 -0.754 0.000 2.394 316 V HA 0.397 4.498 4.120 -0.032 0.000 0.282 316 V C 0.039 175.729 176.094 -0.674 0.000 1.031 316 V CA -0.286 61.537 62.300 -0.795 0.000 0.881 316 V CB 1.129 32.017 31.823 -1.559 0.000 0.982 316 V HN 0.659 nan 8.190 nan 0.000 0.451 317 H N 2.519 121.509 119.070 -0.133 0.000 2.948 317 H HA 0.907 5.444 4.556 -0.032 0.000 0.315 317 H C -1.287 174.277 175.328 0.393 0.000 1.360 317 H CA -1.305 54.772 56.048 0.049 0.000 1.125 317 H CB 2.222 32.044 29.762 0.099 0.000 1.844 317 H HN 0.429 nan 8.280 nan 0.000 0.529 318 K N 1.125 121.630 120.400 0.175 0.000 2.570 318 K HA 0.261 4.561 4.320 -0.032 0.000 0.256 318 K C -1.429 175.257 176.600 0.143 0.000 0.939 318 K CA -0.095 56.241 56.287 0.081 0.000 0.833 318 K CB 2.105 34.631 32.500 0.043 0.000 1.318 318 K HN 0.917 nan 8.250 nan 0.000 0.433 319 T N -0.065 114.599 114.554 0.184 0.000 2.928 319 T HA 0.870 5.201 4.350 -0.032 0.000 0.284 319 T C 0.281 175.068 174.700 0.145 0.000 1.008 319 T CA -0.535 61.714 62.100 0.249 0.000 1.057 319 T CB 1.639 70.581 68.868 0.123 0.000 1.018 319 T HN 0.641 nan 8.240 nan 0.000 0.493 320 G N 0.338 109.228 108.800 0.150 0.000 2.759 320 G HA2 0.573 4.513 3.960 -0.032 0.000 0.297 320 G HA3 0.573 4.513 3.960 -0.032 0.000 0.297 320 G C -1.344 173.634 174.900 0.131 0.000 1.434 320 G CA -0.827 44.355 45.100 0.137 0.000 0.980 320 G HN 0.834 nan 8.290 nan 0.000 0.531 321 S N -0.544 115.226 115.700 0.117 0.000 2.569 321 S HA 0.891 5.342 4.470 -0.032 0.000 0.280 321 S C 0.102 174.783 174.600 0.136 0.000 1.111 321 S CA -0.440 57.837 58.200 0.128 0.000 0.887 321 S CB 2.172 65.413 63.200 0.068 0.000 1.095 321 S HN 1.272 nan 8.310 nan 0.000 0.476 322 T N -1.869 112.803 114.554 0.197 0.000 2.724 322 T HA 0.663 4.994 4.350 -0.032 0.000 0.274 322 T C 1.383 176.186 174.700 0.171 0.000 0.984 322 T CA -0.154 62.049 62.100 0.172 0.000 1.024 322 T CB 0.628 69.638 68.868 0.237 0.000 1.320 322 T HN 0.564 nan 8.240 nan 0.000 0.555 323 G N -0.239 108.650 108.800 0.148 0.000 2.440 323 G HA2 0.130 4.070 3.960 -0.032 0.000 0.218 323 G HA3 0.130 4.070 3.960 -0.032 0.000 0.218 323 G C 1.232 176.212 174.900 0.135 0.000 1.154 323 G CA 0.675 45.844 45.100 0.115 0.000 0.767 323 G HN 1.141 nan 8.290 nan 0.000 0.552 324 G N -1.332 107.589 108.800 0.202 0.000 3.159 324 G HA2 0.461 4.401 3.960 -0.032 0.000 0.232 324 G HA3 0.461 4.401 3.960 -0.032 0.000 0.232 324 G C -0.345 174.492 174.900 -0.105 0.000 1.116 324 G CA -0.441 44.685 45.100 0.043 0.000 0.767 324 G HN 0.207 nan 8.290 nan 0.000 0.547 325 F N -0.544 119.519 119.950 0.188 0.000 2.588 325 F HA 0.689 5.198 4.527 -0.030 0.000 0.310 325 F C 0.279 176.197 175.800 0.196 0.000 1.082 325 F CA -1.114 57.034 58.000 0.247 0.000 0.929 325 F CB 2.503 41.669 39.000 0.277 0.000 1.254 325 F HN 0.004 nan 8.300 nan 0.000 0.455 326 G N 0.901 109.937 108.800 0.392 0.000 2.723 326 G HA2 0.592 4.532 3.960 -0.032 0.000 0.295 326 G HA3 0.592 4.532 3.960 -0.032 0.000 0.295 326 G C -1.612 173.424 174.900 0.225 0.000 1.464 326 G CA -0.583 44.639 45.100 0.203 0.000 1.012 326 G HN 0.573 nan 8.290 nan 0.000 0.522 327 S N 0.113 115.925 115.700 0.187 0.000 2.599 327 S HA 0.810 5.261 4.470 -0.032 0.000 0.287 327 S C -1.781 172.985 174.600 0.276 0.000 1.105 327 S CA -0.623 57.709 58.200 0.220 0.000 0.899 327 S CB 2.086 65.412 63.200 0.210 0.000 1.100 327 S HN 0.721 nan 8.310 nan 0.000 0.482 328 Y N 0.622 121.007 120.300 0.141 0.000 2.519 328 Y HA 0.643 5.174 4.550 -0.032 0.000 0.336 328 Y C -1.587 174.441 175.900 0.212 0.000 1.089 328 Y CA -0.817 57.381 58.100 0.164 0.000 1.025 328 Y CB 1.149 39.707 38.460 0.163 0.000 1.318 328 Y HN 0.578 nan 8.280 nan 0.000 0.452 329 V N 4.703 124.410 119.914 -0.345 0.000 2.841 329 V HA 1.015 5.116 4.120 -0.032 0.000 0.310 329 V C -1.709 174.108 176.094 -0.462 0.000 1.090 329 V CA 0.083 62.268 62.300 -0.192 0.000 0.930 329 V CB 1.447 33.393 31.823 0.206 0.000 1.014 329 V HN 1.381 nan 8.190 nan 0.000 0.425 330 A N 5.951 128.547 122.820 -0.373 0.000 2.520 330 A HA 1.000 5.301 4.320 -0.032 0.000 0.298 330 A C -1.270 176.013 177.584 -0.502 0.000 1.051 330 A CA -0.366 51.293 52.037 -0.630 0.000 0.690 330 A CB 1.582 20.035 19.000 -0.911 0.000 1.281 330 A HN 1.979 nan 8.150 nan 0.000 0.402 331 F N -0.738 118.755 119.950 -0.761 0.000 2.686 331 F HA 0.841 5.349 4.527 -0.033 0.000 0.311 331 F C -1.334 174.087 175.800 -0.631 0.000 1.128 331 F CA -1.260 56.367 58.000 -0.622 0.000 0.946 331 F CB 1.376 40.085 39.000 -0.484 0.000 1.336 331 F HN 0.305 nan 8.300 nan 0.000 0.457 332 I N 2.184 122.552 120.570 -0.335 0.000 2.521 332 I HA 0.299 4.449 4.170 -0.032 0.000 0.277 332 I C -2.194 173.798 176.117 -0.209 0.000 1.054 332 I CA -1.796 59.263 61.300 -0.401 0.000 1.117 332 I CB 1.806 39.408 38.000 -0.663 0.000 1.217 332 I HN 0.373 nan 8.210 nan 0.000 0.469 333 P HA -0.211 nan 4.420 nan 0.000 0.216 333 P C 1.457 178.697 177.300 -0.100 0.000 1.150 333 P CA 1.196 64.255 63.100 -0.068 0.000 0.837 333 P CB 0.319 31.991 31.700 -0.046 0.000 0.786 334 E N 0.315 120.451 120.200 -0.106 0.000 2.118 334 E HA -0.228 4.102 4.350 -0.032 0.000 0.195 334 E C 1.377 177.928 176.600 -0.082 0.000 0.992 334 E CA 1.306 57.663 56.400 -0.072 0.000 0.804 334 E CB -0.143 29.541 29.700 -0.027 0.000 0.741 334 E HN 0.204 nan 8.360 nan 0.000 0.458 335 K N -0.427 119.889 120.400 -0.139 0.000 2.361 335 K HA 0.050 4.351 4.320 -0.032 0.000 0.194 335 K C -0.041 176.506 176.600 -0.089 0.000 1.032 335 K CA 0.023 56.240 56.287 -0.117 0.000 1.048 335 K CB 0.631 33.014 32.500 -0.197 0.000 0.842 335 K HN 0.010 nan 8.250 nan 0.000 0.526 336 Q N 0.732 120.471 119.800 -0.102 0.000 2.435 336 Q HA -0.193 4.128 4.340 -0.032 0.000 0.312 336 Q C -0.439 175.525 176.000 -0.060 0.000 1.333 336 Q CA 1.124 56.872 55.803 -0.092 0.000 0.883 336 Q CB -2.135 26.551 28.738 -0.086 0.000 1.170 336 Q HN 0.595 nan 8.270 nan 0.000 0.443 337 I N -4.110 116.408 120.570 -0.087 0.000 2.785 337 I HA 0.978 5.129 4.170 -0.032 0.000 0.302 337 I C 0.342 176.391 176.117 -0.113 0.000 1.069 337 I CA -0.728 60.535 61.300 -0.062 0.000 1.045 337 I CB 2.707 40.666 38.000 -0.069 0.000 1.236 337 I HN 0.046 nan 8.210 nan 0.000 0.429 338 G N 3.768 112.519 108.800 -0.081 0.000 2.623 338 G HA2 0.668 4.609 3.960 -0.032 0.000 0.290 338 G HA3 0.668 4.609 3.960 -0.032 0.000 0.290 338 G C -2.184 172.690 174.900 -0.043 0.000 1.437 338 G CA -0.711 44.339 45.100 -0.084 0.000 0.798 338 G HN 0.856 nan 8.290 nan 0.000 0.488 339 I N -0.225 120.326 120.570 -0.032 0.000 2.827 339 I HA 0.672 4.823 4.170 -0.032 0.000 0.298 339 I C -1.310 174.853 176.117 0.076 0.000 1.235 339 I CA -1.022 60.305 61.300 0.045 0.000 1.021 339 I CB 2.363 40.406 38.000 0.072 0.000 1.259 339 I HN 0.378 nan 8.210 nan 0.000 0.427 340 V N 7.260 127.254 119.914 0.134 0.000 2.487 340 V HA 0.512 4.613 4.120 -0.032 0.000 0.298 340 V C -0.488 175.721 176.094 0.191 0.000 1.028 340 V CA -0.428 61.969 62.300 0.163 0.000 0.860 340 V CB 1.765 33.697 31.823 0.182 0.000 0.991 340 V HN 0.629 nan 8.190 nan 0.000 0.427 341 M N 6.422 126.146 119.600 0.206 0.000 2.046 341 M HA 0.572 5.033 4.480 -0.032 0.000 0.309 341 M C -1.224 175.162 176.300 0.142 0.000 0.935 341 M CA -0.135 55.290 55.300 0.209 0.000 0.915 341 M CB 1.616 34.390 32.600 0.291 0.000 1.474 341 M HN 0.363 nan 8.290 nan 0.000 0.415 342 L N 2.958 124.160 121.223 -0.035 0.000 2.296 342 L HA 0.980 5.301 4.340 -0.032 0.000 0.286 342 L C -0.166 176.512 176.870 -0.319 0.000 1.023 342 L CA -0.657 54.003 54.840 -0.299 0.000 0.812 342 L CB 1.588 43.127 42.059 -0.868 0.000 1.223 342 L HN 0.796 nan 8.230 nan 0.000 0.421 343 A N 2.119 124.999 122.820 0.101 0.000 2.498 343 A HA 0.596 4.897 4.320 -0.032 0.000 0.298 343 A C -0.506 177.438 177.584 0.600 0.000 1.075 343 A CA -0.760 51.504 52.037 0.379 0.000 0.714 343 A CB 1.371 20.624 19.000 0.422 0.000 1.299 343 A HN 0.746 nan 8.150 nan 0.000 0.407 344 N N 0.588 119.580 118.700 0.487 0.000 2.558 344 N HA 0.270 4.990 4.740 -0.032 0.000 0.281 344 N C -0.728 174.796 175.510 0.024 0.000 1.219 344 N CA -0.082 52.974 53.050 0.011 0.000 0.942 344 N CB 0.640 39.119 38.487 -0.013 0.000 1.241 344 N HN 0.302 nan 8.380 nan 0.000 0.511 345 T N -0.802 113.852 114.554 0.167 0.000 2.923 345 T HA 0.255 4.585 4.350 -0.032 0.000 0.311 345 T C -1.126 173.744 174.700 0.284 0.000 1.183 345 T CA -0.676 61.533 62.100 0.182 0.000 1.020 345 T CB 1.775 70.759 68.868 0.192 0.000 1.165 345 T HN 0.075 nan 8.240 nan 0.000 0.482 346 S N 2.744 118.568 115.700 0.206 0.000 2.485 346 S HA 0.451 4.902 4.470 -0.032 0.000 0.312 346 S C -0.486 174.209 174.600 0.159 0.000 1.102 346 S CA -0.702 57.592 58.200 0.156 0.000 1.066 346 S CB -0.873 62.391 63.200 0.108 0.000 1.102 346 S HN 0.518 nan 8.310 nan 0.000 0.519 347 Y N 2.894 123.234 120.300 0.067 0.000 2.488 347 Y HA 0.793 5.324 4.550 -0.032 0.000 0.325 347 Y C -2.854 173.063 175.900 0.028 0.000 1.204 347 Y CA -3.620 54.505 58.100 0.041 0.000 1.229 347 Y CB -0.787 37.696 38.460 0.037 0.000 1.274 347 Y HN 0.303 nan 8.280 nan 0.000 0.493 348 P HA 0.033 nan 4.420 nan 0.000 0.265 348 P C 0.111 177.315 177.300 -0.160 0.000 1.193 348 P CA 0.246 63.317 63.100 -0.049 0.000 0.765 348 P CB 0.713 32.426 31.700 0.022 0.000 0.823 349 N N 4.445 123.045 118.700 -0.167 0.000 2.104 349 N HA -0.133 4.588 4.740 -0.032 0.000 0.190 349 N C -0.900 174.509 175.510 -0.168 0.000 1.024 349 N CA 1.845 54.775 53.050 -0.200 0.000 0.853 349 N CB -1.821 36.577 38.487 -0.149 0.000 1.008 349 N HN 0.443 nan 8.380 nan 0.000 0.424 350 P HA -0.062 nan 4.420 nan 0.000 0.218 350 P C 1.030 178.302 177.300 -0.046 0.000 1.148 350 P CA 1.393 64.448 63.100 -0.075 0.000 0.822 350 P CB -0.041 31.630 31.700 -0.049 0.000 0.784 351 A N -0.207 122.613 122.820 0.000 0.000 1.969 351 A HA -0.175 4.126 4.320 -0.032 0.000 0.218 351 A C 2.191 179.854 177.584 0.132 0.000 1.169 351 A CA 1.185 53.278 52.037 0.093 0.000 0.635 351 A CB -0.864 18.263 19.000 0.212 0.000 0.810 351 A HN 0.095 nan 8.150 nan 0.000 0.445 352 R N -0.558 119.960 120.500 0.029 0.000 2.073 352 R HA -0.080 4.241 4.340 -0.032 0.000 0.234 352 R C 1.985 178.209 176.300 -0.126 0.000 1.134 352 R CA 1.514 57.604 56.100 -0.017 0.000 0.952 352 R CB -0.658 29.473 30.300 -0.281 0.000 0.850 352 R HN 0.372 nan 8.270 nan 0.000 0.433 353 V N 1.183 120.922 119.914 -0.292 0.000 2.358 353 V HA -0.222 3.879 4.120 -0.032 0.000 0.246 353 V C 2.229 178.396 176.094 0.123 0.000 1.047 353 V CA 1.981 64.179 62.300 -0.170 0.000 1.035 353 V CB -0.450 31.298 31.823 -0.124 0.000 0.658 353 V HN 0.280 nan 8.190 nan 0.000 0.452 354 E N 0.619 120.858 120.200 0.065 0.000 2.085 354 E HA -0.207 4.124 4.350 -0.032 0.000 0.194 354 E C 2.149 178.873 176.600 0.206 0.000 0.994 354 E CA 1.702 58.163 56.400 0.102 0.000 0.801 354 E CB -0.421 29.298 29.700 0.032 0.000 0.743 354 E HN 0.542 nan 8.360 nan 0.000 0.453 355 A N 0.596 123.526 122.820 0.185 0.000 1.898 355 A HA 0.010 4.310 4.320 -0.032 0.000 0.216 355 A C 2.425 180.190 177.584 0.302 0.000 1.181 355 A CA 1.782 53.945 52.037 0.209 0.000 0.620 355 A CB -0.992 18.104 19.000 0.160 0.000 0.819 355 A HN 0.380 nan 8.150 nan 0.000 0.442 356 A N -1.421 121.621 122.820 0.371 0.000 1.908 356 A HA -0.174 4.127 4.320 -0.032 0.000 0.218 356 A C 2.159 180.053 177.584 0.515 0.000 1.181 356 A CA 1.792 54.108 52.037 0.466 0.000 0.627 356 A CB -0.878 18.560 19.000 0.729 0.000 0.818 356 A HN 0.700 nan 8.150 nan 0.000 0.445 357 Y N -0.438 120.142 120.300 0.468 0.000 2.145 357 Y HA -0.261 4.269 4.550 -0.033 0.000 0.286 357 Y C 2.429 178.498 175.900 0.282 0.000 1.145 357 Y CA 2.422 60.770 58.100 0.413 0.000 1.148 357 Y CB -0.567 37.991 38.460 0.164 0.000 0.981 357 Y HN 0.603 nan 8.280 nan 0.000 0.507 358 H N -0.241 119.039 119.070 0.351 0.000 2.352 358 H HA -0.180 4.357 4.556 -0.032 0.000 0.299 358 H C 2.053 177.439 175.328 0.096 0.000 1.097 358 H CA 2.602 58.774 56.048 0.208 0.000 1.311 358 H CB -0.436 29.415 29.762 0.149 0.000 1.377 358 H HN 0.412 nan 8.280 nan 0.000 0.504 359 I N -0.195 120.438 120.570 0.105 0.000 2.179 359 I HA -0.259 3.892 4.170 -0.032 0.000 0.242 359 I C 2.227 178.285 176.117 -0.097 0.000 1.088 359 I CA 1.077 62.362 61.300 -0.026 0.000 1.357 359 I CB -0.233 37.791 38.000 0.041 0.000 1.051 359 I HN 0.268 nan 8.210 nan 0.000 0.409 360 L N 0.321 121.523 121.223 -0.036 0.000 2.141 360 L HA -0.205 4.116 4.340 -0.032 0.000 0.209 360 L C 2.556 179.334 176.870 -0.153 0.000 1.094 360 L CA 1.246 56.021 54.840 -0.107 0.000 0.763 360 L CB -0.596 41.422 42.059 -0.068 0.000 0.908 360 L HN 0.354 nan 8.230 nan 0.000 0.437 361 E N 0.723 120.819 120.200 -0.174 0.000 2.153 361 E HA -0.240 4.091 4.350 -0.032 0.000 0.194 361 E C 2.182 178.701 176.600 -0.134 0.000 0.988 361 E CA 1.111 57.426 56.400 -0.142 0.000 0.811 361 E CB 0.056 29.691 29.700 -0.107 0.000 0.746 361 E HN 0.461 nan 8.360 nan 0.000 0.466 362 A N 0.668 123.363 122.820 -0.209 0.000 2.019 362 A HA -0.085 4.216 4.320 -0.032 0.000 0.219 362 A C 1.924 179.402 177.584 -0.176 0.000 1.164 362 A CA 0.849 52.767 52.037 -0.198 0.000 0.644 362 A CB -0.285 18.575 19.000 -0.233 0.000 0.805 362 A HN 0.321 nan 8.150 nan 0.000 0.449 363 L N -0.460 120.639 121.223 -0.207 0.000 2.653 363 L HA 0.101 4.421 4.340 -0.032 0.000 0.231 363 L C 0.387 177.203 176.870 -0.089 0.000 1.153 363 L CA -0.351 54.348 54.840 -0.234 0.000 0.933 363 L CB -0.235 41.600 42.059 -0.373 0.000 1.175 363 L HN 0.480 nan 8.230 nan 0.000 0.473 364 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 364 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 364 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 364 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481