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 2rdx_1_H DATA FIRST_RESID 0 DATA SEQUENCE SLRITRIRLY KTDLPYVDGS YGWGAGNAIT VARASVVVID TDAGLQGCGE DATA SEQUENCE FTPCGENYMI AHSEGVDAFA RLAAPQLLGQ DPRQVARMER LMDHLVQGHG DATA SEQUENCE YAKAPFDAAF WDILGQATGQ PVWMLLGGKL CDGAPMYRVA PQRSEAETRA DATA SEQUENCE ELARHRAAGY RQFQIKVGAD WQSDIDRIRA CLPLLEPGEK AMADANQGWR DATA SEQUENCE VDNAIRLARA TRDLDYILEQ PCRSYEECQQ VRRVADQPMK LDECVTGLHM DATA SEQUENCE AQRIVADRGA EICCLKISNL GGLSKARRTR DFLIDNRMPV VAEDSWGGEI DATA SEQUENCE ASAAVAHFAA STPEEFLINS TDLMNYNTRS TGLGGPTVHQ GRLYASDTPG DATA SEQUENCE LGVTPDFNSL GAPVADWAL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.584 174.600 -0.026 0.000 1.055 0 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 0 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 1 L N 3.350 124.553 121.223 -0.033 0.000 2.401 1 L HA 0.785 5.125 4.340 -0.000 0.000 0.266 1 L C -0.887 175.965 176.870 -0.029 0.000 0.991 1 L CA -0.192 54.633 54.840 -0.025 0.000 0.818 1 L CB 1.918 43.962 42.059 -0.025 0.000 1.321 1 L HN 0.810 nan 8.230 nan 0.000 0.413 2 R N 4.192 124.684 120.500 -0.013 0.000 2.686 2 R HA 0.590 4.929 4.340 -0.000 0.000 0.286 2 R C -1.074 175.233 176.300 0.012 0.000 0.969 2 R CA -0.909 55.185 56.100 -0.011 0.000 0.898 2 R CB 2.028 32.324 30.300 -0.007 0.000 1.183 2 R HN 0.556 nan 8.270 nan 0.000 0.456 3 I N 2.408 122.988 120.570 0.018 0.000 2.505 3 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 3 I C 1.526 177.682 176.117 0.064 0.000 1.104 3 I CA 0.404 61.742 61.300 0.064 0.000 1.387 3 I CB 1.152 39.206 38.000 0.091 0.000 1.404 3 I HN 0.834 nan 8.210 nan 0.000 0.528 4 T N 3.139 117.739 114.554 0.076 0.000 3.040 4 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 4 T C 0.787 175.544 174.700 0.095 0.000 1.064 4 T CA -0.057 62.085 62.100 0.071 0.000 1.110 4 T CB 0.360 69.262 68.868 0.057 0.000 0.921 4 T HN 0.542 nan 8.240 nan 0.000 0.480 5 R N -0.105 120.469 120.500 0.123 0.000 2.604 5 R HA 0.676 5.016 4.340 -0.000 0.000 0.270 5 R C -2.134 174.286 176.300 0.200 0.000 1.052 5 R CA -0.806 55.387 56.100 0.154 0.000 0.902 5 R CB 1.688 32.063 30.300 0.125 0.000 1.233 5 R HN 0.264 nan 8.270 nan 0.000 0.455 6 I N 3.333 124.066 120.570 0.272 0.000 2.466 6 I HA 0.506 4.675 4.170 -0.000 0.000 0.289 6 I C -0.455 175.909 176.117 0.412 0.000 1.026 6 I CA -0.759 60.738 61.300 0.328 0.000 1.078 6 I CB 2.188 40.385 38.000 0.327 0.000 1.249 6 I HN 0.420 nan 8.210 nan 0.000 0.429 7 R N 4.730 125.408 120.500 0.295 0.000 2.686 7 R HA 0.700 5.040 4.340 -0.000 0.000 0.286 7 R C -1.544 174.851 176.300 0.159 0.000 0.969 7 R CA -1.021 55.185 56.100 0.176 0.000 0.898 7 R CB 2.822 33.185 30.300 0.106 0.000 1.183 7 R HN 0.368 nan 8.270 nan 0.000 0.456 8 L N 2.844 124.084 121.223 0.030 0.000 2.341 8 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 8 L C -1.674 175.117 176.870 -0.132 0.000 1.005 8 L CA -0.396 54.484 54.840 0.066 0.000 0.818 8 L CB 1.034 43.210 42.059 0.196 0.000 1.259 8 L HN 0.504 nan 8.230 nan 0.000 0.418 9 Y N 3.591 123.931 120.300 0.067 0.000 2.468 9 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 9 Y C -0.263 175.668 175.900 0.050 0.000 1.021 9 Y CA -0.749 57.386 58.100 0.058 0.000 1.079 9 Y CB 2.057 40.551 38.460 0.057 0.000 1.226 9 Y HN 0.381 nan 8.280 nan 0.000 0.460 10 K N 1.592 122.109 120.400 0.195 0.000 2.443 10 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 10 K C -1.107 175.563 176.600 0.117 0.000 0.933 10 K CA -0.790 55.576 56.287 0.132 0.000 0.792 10 K CB 2.599 35.159 32.500 0.101 0.000 1.185 10 K HN 0.641 nan 8.250 nan 0.000 0.425 11 T N 0.583 115.189 114.554 0.087 0.000 2.864 11 T HA 0.232 4.582 4.350 -0.000 0.000 0.299 11 T C -1.688 173.045 174.700 0.056 0.000 1.166 11 T CA -0.698 61.443 62.100 0.069 0.000 1.007 11 T CB 1.496 70.398 68.868 0.056 0.000 1.219 11 T HN 0.381 nan 8.240 nan 0.000 0.506 12 D N 2.376 122.808 120.400 0.054 0.000 2.225 12 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 12 D C -0.453 175.884 176.300 0.061 0.000 1.096 12 D CA -0.039 53.995 54.000 0.057 0.000 0.863 12 D CB 1.189 42.023 40.800 0.056 0.000 1.156 12 D HN 0.338 nan 8.370 nan 0.000 0.450 13 L N 4.708 125.979 121.223 0.081 0.000 2.356 13 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 13 L C -2.341 174.622 176.870 0.154 0.000 1.029 13 L CA -1.815 53.087 54.840 0.102 0.000 0.897 13 L CB 1.538 43.663 42.059 0.110 0.000 1.256 13 L HN 0.004 nan 8.230 nan 0.000 0.444 14 P HA -0.002 nan 4.420 nan 0.000 0.272 14 P C -1.041 176.404 177.300 0.243 0.000 1.223 14 P CA -0.138 63.060 63.100 0.163 0.000 0.784 14 P CB 0.445 32.207 31.700 0.104 0.000 0.923 15 Y N 2.178 122.570 120.300 0.154 0.000 2.299 15 Y HA 0.149 4.699 4.550 -0.000 0.000 0.326 15 Y C 1.463 177.450 175.900 0.146 0.000 1.164 15 Y CA -0.571 57.653 58.100 0.206 0.000 1.234 15 Y CB 0.497 39.110 38.460 0.256 0.000 1.219 15 Y HN 0.210 nan 8.280 nan 0.000 0.497 16 V N 0.998 120.595 119.914 -0.528 0.000 2.295 16 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 16 V C 1.227 177.043 176.094 -0.464 0.000 1.049 16 V CA 2.354 64.386 62.300 -0.446 0.000 1.024 16 V CB -0.344 31.268 31.823 -0.352 0.000 0.648 16 V HN 0.795 nan 8.190 nan 0.000 0.447 17 D N 0.161 120.076 120.400 -0.809 0.000 2.348 17 D HA 0.294 4.933 4.640 -0.000 0.000 0.211 17 D C 1.690 177.963 176.300 -0.044 0.000 0.998 17 D CA 1.371 55.196 54.000 -0.292 0.000 0.873 17 D CB 1.030 41.775 40.800 -0.091 0.000 0.925 17 D HN 0.708 nan 8.370 nan 0.000 0.524 18 G N 0.636 109.453 108.800 0.028 0.000 3.178 18 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.200 18 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.200 18 G C 0.178 175.306 174.900 0.379 0.000 1.831 18 G CA 0.142 45.353 45.100 0.184 0.000 1.470 18 G HN 0.337 nan 8.290 nan 0.000 0.591 19 S N -0.373 115.565 115.700 0.396 0.000 2.482 19 S HA 0.672 5.142 4.470 -0.000 0.000 0.303 19 S C -1.257 173.555 174.600 0.354 0.000 1.091 19 S CA -0.349 58.042 58.200 0.319 0.000 1.057 19 S CB 1.375 64.665 63.200 0.151 0.000 1.031 19 S HN 0.928 nan 8.310 nan 0.000 0.485 20 Y N 3.604 123.867 120.300 -0.062 0.000 2.854 20 Y HA 0.492 5.041 4.550 -0.000 0.000 0.330 20 Y C 0.610 176.472 175.900 -0.063 0.000 1.037 20 Y CA -0.662 57.286 58.100 -0.253 0.000 1.263 20 Y CB 0.222 38.199 38.460 -0.804 0.000 1.120 20 Y HN 0.799 nan 8.280 nan 0.000 0.532 21 G N 6.107 114.795 108.800 -0.186 0.000 2.356 21 G HA2 0.187 4.147 3.960 -0.000 0.000 0.273 21 G HA3 0.187 4.147 3.960 -0.000 0.000 0.273 21 G C -0.910 173.864 174.900 -0.211 0.000 1.213 21 G CA -0.402 44.583 45.100 -0.193 0.000 0.955 21 G HN 0.686 nan 8.290 nan 0.000 0.454 22 W N 2.423 123.564 121.300 -0.266 0.000 3.032 22 W HA 0.629 5.288 4.660 -0.000 0.000 0.335 22 W C 0.410 176.850 176.519 -0.132 0.000 1.154 22 W CA -0.918 56.289 57.345 -0.229 0.000 1.204 22 W CB 0.591 29.913 29.460 -0.230 0.000 1.416 22 W HN 1.430 nan 8.180 nan 0.000 0.521 23 G N 1.118 109.979 108.800 0.102 0.000 2.552 23 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.265 23 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.265 23 G C 0.158 174.950 174.900 -0.180 0.000 1.234 23 G CA 0.898 45.986 45.100 -0.020 0.000 0.944 23 G HN 1.642 nan 8.290 nan 0.000 0.568 24 A N 0.239 122.943 122.820 -0.194 0.000 3.105 24 A HA 0.662 4.982 4.320 -0.000 0.000 0.272 24 A C 1.791 179.270 177.584 -0.176 0.000 1.466 24 A CA 1.479 53.436 52.037 -0.133 0.000 1.101 24 A CB -1.249 17.714 19.000 -0.062 0.000 1.065 24 A HN 2.860 nan 8.150 nan 0.000 0.643 25 G N -0.341 108.315 108.800 -0.240 0.000 2.168 25 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.197 25 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.197 25 G C -0.100 174.600 174.900 -0.333 0.000 0.997 25 G CA -0.245 44.719 45.100 -0.227 0.000 0.658 25 G HN 0.508 nan 8.290 nan 0.000 0.513 26 N N 0.890 119.239 118.700 -0.584 0.000 2.513 26 N HA 0.693 5.433 4.740 -0.000 0.000 0.274 26 N C 0.138 175.237 175.510 -0.685 0.000 1.189 26 N CA 0.916 53.496 53.050 -0.784 0.000 0.975 26 N CB 1.655 39.229 38.487 -1.521 0.000 1.157 26 N HN 1.084 nan 8.380 nan 0.000 0.465 27 A N 0.927 123.502 122.820 -0.409 0.000 2.540 27 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 27 A C -0.901 176.661 177.584 -0.038 0.000 1.056 27 A CA -0.738 51.194 52.037 -0.176 0.000 0.700 27 A CB 0.697 19.631 19.000 -0.110 0.000 1.280 27 A HN 0.626 nan 8.150 nan 0.000 0.398 28 I N -0.158 120.434 120.570 0.036 0.000 2.433 28 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 28 I C 0.743 176.891 176.117 0.051 0.000 1.001 28 I CA -0.252 61.053 61.300 0.008 0.000 1.119 28 I CB 2.084 40.019 38.000 -0.109 0.000 1.289 28 I HN 0.571 nan 8.210 nan 0.000 0.438 29 T N 1.592 116.190 114.554 0.073 0.000 3.034 29 T HA 0.238 4.588 4.350 -0.000 0.000 0.248 29 T C 0.459 175.245 174.700 0.143 0.000 1.040 29 T CA 0.159 62.340 62.100 0.135 0.000 1.107 29 T CB 0.455 69.385 68.868 0.103 0.000 0.932 29 T HN 0.500 nan 8.240 nan 0.000 0.474 30 V N 1.234 121.200 119.914 0.087 0.000 2.623 30 V HA 0.798 4.917 4.120 -0.000 0.000 0.304 30 V C -1.308 174.811 176.094 0.043 0.000 1.054 30 V CA -0.988 61.364 62.300 0.088 0.000 0.882 30 V CB 1.341 33.209 31.823 0.077 0.000 1.002 30 V HN 0.709 nan 8.190 nan 0.000 0.424 31 A N 6.888 129.744 122.820 0.060 0.000 2.312 31 A HA 0.858 5.178 4.320 -0.000 0.000 0.328 31 A C -0.218 177.387 177.584 0.034 0.000 1.158 31 A CA -0.758 51.283 52.037 0.007 0.000 0.821 31 A CB 1.116 20.130 19.000 0.023 0.000 1.170 31 A HN 0.723 nan 8.150 nan 0.000 0.490 32 R N 1.390 121.891 120.500 0.002 0.000 2.215 32 R HA 0.522 4.862 4.340 -0.000 0.000 0.336 32 R C -0.188 176.107 176.300 -0.007 0.000 0.996 32 R CA -0.067 56.045 56.100 0.021 0.000 0.847 32 R CB 1.051 31.375 30.300 0.041 0.000 1.127 32 R HN 0.861 nan 8.270 nan 0.000 0.465 33 A N 2.421 125.249 122.820 0.012 0.000 2.316 33 A HA 0.495 4.814 4.320 -0.000 0.000 0.284 33 A C -0.407 177.202 177.584 0.042 0.000 1.115 33 A CA -0.235 51.800 52.037 -0.004 0.000 0.812 33 A CB 0.747 19.750 19.000 0.006 0.000 1.064 33 A HN 0.639 nan 8.150 nan 0.000 0.489 34 S N 0.596 116.328 115.700 0.055 0.000 2.659 34 S HA 0.510 4.980 4.470 -0.000 0.000 0.312 34 S C -0.793 173.864 174.600 0.095 0.000 1.114 34 S CA -0.479 57.791 58.200 0.116 0.000 1.063 34 S CB 1.372 64.687 63.200 0.192 0.000 0.996 34 S HN 0.564 nan 8.310 nan 0.000 0.478 35 V N 3.859 123.834 119.914 0.102 0.000 2.448 35 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 35 V C -0.345 175.802 176.094 0.088 0.000 1.025 35 V CA -0.653 61.683 62.300 0.060 0.000 0.859 35 V CB 1.802 33.632 31.823 0.011 0.000 0.988 35 V HN 0.676 nan 8.190 nan 0.000 0.431 36 V N 5.816 125.697 119.914 -0.055 0.000 2.398 36 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 36 V C -0.190 175.857 176.094 -0.077 0.000 1.026 36 V CA -0.517 61.685 62.300 -0.163 0.000 0.868 36 V CB 1.856 33.292 31.823 -0.645 0.000 0.982 36 V HN 0.595 nan 8.190 nan 0.000 0.443 37 V N 6.264 126.226 119.914 0.080 0.000 2.378 37 V HA 0.483 4.603 4.120 -0.000 0.000 0.288 37 V C -0.289 175.888 176.094 0.138 0.000 1.016 37 V CA -0.455 61.926 62.300 0.135 0.000 0.840 37 V CB 1.709 33.727 31.823 0.325 0.000 0.994 37 V HN 0.600 nan 8.190 nan 0.000 0.431 38 I N 3.992 124.623 120.570 0.101 0.000 2.330 38 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 38 I C -0.161 176.047 176.117 0.152 0.000 1.001 38 I CA -0.259 61.130 61.300 0.147 0.000 1.193 38 I CB 1.579 39.687 38.000 0.179 0.000 1.345 38 I HN 0.528 nan 8.210 nan 0.000 0.461 39 D N 4.626 125.117 120.400 0.152 0.000 2.217 39 D HA 0.515 5.155 4.640 -0.000 0.000 0.248 39 D C 0.275 176.640 176.300 0.108 0.000 1.008 39 D CA 0.060 54.133 54.000 0.123 0.000 0.914 39 D CB 2.776 43.642 40.800 0.110 0.000 1.182 39 D HN 0.581 nan 8.370 nan 0.000 0.451 40 T N -2.519 112.085 114.554 0.084 0.000 2.907 40 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 40 T C 0.632 175.360 174.700 0.046 0.000 1.066 40 T CA -0.764 61.375 62.100 0.064 0.000 1.012 40 T CB 1.594 70.496 68.868 0.056 0.000 1.184 40 T HN 0.225 nan 8.240 nan 0.000 0.522 41 D N 0.153 120.572 120.400 0.032 0.000 2.348 41 D HA 0.088 4.728 4.640 -0.000 0.000 0.216 41 D C 1.568 177.879 176.300 0.019 0.000 0.970 41 D CA 0.691 54.705 54.000 0.023 0.000 0.889 41 D CB -0.479 40.331 40.800 0.016 0.000 0.912 41 D HN 0.678 nan 8.370 nan 0.000 0.524 42 A N -0.194 122.638 122.820 0.020 0.000 2.345 42 A HA 0.571 4.891 4.320 -0.000 0.000 0.225 42 A C 1.810 179.408 177.584 0.023 0.000 1.243 42 A CA 0.304 52.351 52.037 0.017 0.000 0.875 42 A CB -0.493 18.514 19.000 0.012 0.000 0.929 42 A HN 0.459 nan 8.150 nan 0.000 0.502 43 G N -0.691 108.128 108.800 0.030 0.000 2.143 43 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 43 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 43 G C 0.001 174.927 174.900 0.043 0.000 0.991 43 G CA 0.316 45.438 45.100 0.036 0.000 0.689 43 G HN 0.454 nan 8.290 nan 0.000 0.522 44 L N 0.486 121.736 121.223 0.045 0.000 2.281 44 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 44 L C 0.628 177.540 176.870 0.069 0.000 1.074 44 L CA -0.296 54.575 54.840 0.050 0.000 0.817 44 L CB 1.557 43.641 42.059 0.042 0.000 1.168 44 L HN 0.331 nan 8.230 nan 0.000 0.434 45 Q N 2.365 122.211 119.800 0.075 0.000 2.322 45 Q HA 0.572 4.911 4.340 -0.000 0.000 0.265 45 Q C -0.476 175.573 176.000 0.080 0.000 0.985 45 Q CA -0.582 55.277 55.803 0.094 0.000 0.849 45 Q CB 2.161 30.968 28.738 0.115 0.000 1.274 45 Q HN 0.755 nan 8.270 nan 0.000 0.449 46 G N 1.367 110.218 108.800 0.084 0.000 2.441 46 G HA2 0.645 4.605 3.960 -0.000 0.000 0.334 46 G HA3 0.645 4.605 3.960 -0.000 0.000 0.334 46 G C -0.765 174.145 174.900 0.017 0.000 1.161 46 G CA -0.446 44.688 45.100 0.057 0.000 0.935 46 G HN 0.883 nan 8.290 nan 0.000 0.488 47 C N -0.849 118.441 119.300 -0.018 0.000 3.090 47 C HA 1.056 5.516 4.460 -0.000 0.000 0.305 47 C C 0.259 175.205 174.990 -0.073 0.000 1.292 47 C CA -0.264 58.717 59.018 -0.061 0.000 1.482 47 C CB 1.373 29.059 27.740 -0.089 0.000 1.897 47 C HN 1.344 nan 8.230 nan 0.000 0.469 48 G N 0.379 109.120 108.800 -0.098 0.000 2.704 48 G HA2 0.664 4.624 3.960 -0.000 0.000 0.293 48 G HA3 0.664 4.624 3.960 -0.000 0.000 0.293 48 G C -2.255 172.615 174.900 -0.051 0.000 1.421 48 G CA -0.268 44.785 45.100 -0.077 0.000 0.870 48 G HN 1.091 nan 8.290 nan 0.000 0.492 49 E N 0.046 120.247 120.200 0.002 0.000 2.290 49 E HA 0.541 4.891 4.350 -0.000 0.000 0.274 49 E C -1.996 174.688 176.600 0.140 0.000 0.889 49 E CA -0.781 55.642 56.400 0.040 0.000 0.760 49 E CB 2.330 32.032 29.700 0.002 0.000 1.206 49 E HN 0.312 nan 8.360 nan 0.000 0.419 50 F N 2.949 122.916 119.950 0.029 0.000 2.467 50 F HA 0.560 5.086 4.527 -0.000 0.000 0.336 50 F C -1.235 174.613 175.800 0.081 0.000 1.123 50 F CA -0.221 57.818 58.000 0.065 0.000 0.964 50 F CB 1.975 41.037 39.000 0.104 0.000 1.136 50 F HN 0.234 nan 8.300 nan 0.000 0.447 51 T N 7.742 121.809 114.554 -0.812 0.000 3.011 51 T HA 0.396 4.745 4.350 -0.000 0.000 0.303 51 T C -2.990 171.198 174.700 -0.853 0.000 0.997 51 T CA -1.183 60.480 62.100 -0.729 0.000 1.007 51 T CB 2.023 70.774 68.868 -0.195 0.000 1.017 51 T HN 0.334 nan 8.240 nan 0.000 0.443 52 P HA 0.329 nan 4.420 nan 0.000 0.282 52 P C -0.435 176.638 177.300 -0.378 0.000 1.249 52 P CA -0.640 62.227 63.100 -0.387 0.000 0.806 52 P CB 0.878 32.497 31.700 -0.134 0.000 0.984 53 C N 3.682 122.667 119.300 -0.523 0.000 2.116 53 C HA 0.676 5.136 4.460 -0.000 0.000 0.367 53 C C 0.589 175.119 174.990 -0.767 0.000 1.039 53 C CA 0.985 59.388 59.018 -1.025 0.000 1.465 53 C CB -2.256 24.609 27.740 -1.458 0.000 1.783 53 C HN 0.893 nan 8.230 nan 0.000 0.470 54 G N 5.731 114.335 108.800 -0.326 0.000 3.019 54 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.686 54 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.686 54 G C 0.183 175.150 174.900 0.112 0.000 1.056 54 G CA -0.366 44.784 45.100 0.084 0.000 0.774 54 G HN 0.662 nan 8.290 nan 0.000 0.583 55 E N 1.009 121.294 120.200 0.142 0.000 2.418 55 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 55 E C 1.732 178.426 176.600 0.156 0.000 1.026 55 E CA 1.289 57.775 56.400 0.143 0.000 0.862 55 E CB 0.073 29.846 29.700 0.122 0.000 0.799 55 E HN 0.725 nan 8.360 nan 0.000 0.518 56 N N -0.747 118.084 118.700 0.218 0.000 2.282 56 N HA -0.069 4.671 4.740 -0.000 0.000 0.240 56 N C 0.973 176.665 175.510 0.304 0.000 1.182 56 N CA -0.290 52.881 53.050 0.203 0.000 0.874 56 N CB -0.467 38.115 38.487 0.160 0.000 1.126 56 N HN 0.037 nan 8.380 nan 0.000 0.516 57 Y N 2.125 122.495 120.300 0.117 0.000 2.220 57 Y HA 0.183 4.733 4.550 -0.000 0.000 0.291 57 Y C 0.951 176.822 175.900 -0.048 0.000 1.129 57 Y CA 0.992 59.055 58.100 -0.063 0.000 1.161 57 Y CB 0.222 38.416 38.460 -0.443 0.000 0.997 57 Y HN 0.188 nan 8.280 nan 0.000 0.522 58 M N -1.761 117.777 119.600 -0.102 0.000 2.907 58 M HA 0.369 4.849 4.480 -0.000 0.000 0.282 58 M C -0.806 175.430 176.300 -0.105 0.000 1.259 58 M CA -0.995 54.198 55.300 -0.177 0.000 0.753 58 M CB 1.591 34.072 32.600 -0.198 0.000 1.744 58 M HN -0.225 nan 8.290 nan 0.000 0.434 59 I N 1.772 122.267 120.570 -0.125 0.000 2.366 59 I HA 0.492 4.662 4.170 -0.000 0.000 0.302 59 I C -0.377 175.553 176.117 -0.312 0.000 1.194 59 I CA 0.067 61.284 61.300 -0.139 0.000 1.667 59 I CB -0.666 37.279 38.000 -0.092 0.000 1.501 59 I HN 0.679 nan 8.210 nan 0.000 0.776 60 A N 4.604 127.168 122.820 -0.427 0.000 2.572 60 A HA 0.626 4.946 4.320 -0.000 0.000 0.303 60 A C -1.068 176.336 177.584 -0.299 0.000 1.059 60 A CA -0.708 50.763 52.037 -0.943 0.000 0.788 60 A CB 0.718 19.371 19.000 -0.578 0.000 1.282 60 A HN 0.780 nan 8.150 nan 0.000 0.397 61 H N -0.725 118.079 119.070 -0.444 0.000 2.980 61 H HA 0.717 5.272 4.556 -0.000 0.000 0.367 61 H C 0.947 176.442 175.328 0.279 0.000 1.206 61 H CA -0.228 55.837 56.048 0.028 0.000 1.126 61 H CB 1.494 31.272 29.762 0.027 0.000 1.838 61 H HN 0.705 nan 8.280 nan 0.000 0.552 62 S N 0.505 116.365 115.700 0.267 0.000 2.399 62 S HA -0.183 4.286 4.470 -0.000 0.000 0.231 62 S C 1.227 175.935 174.600 0.179 0.000 1.022 62 S CA 1.169 59.520 58.200 0.253 0.000 0.983 62 S CB -0.289 62.999 63.200 0.147 0.000 0.803 62 S HN 0.709 nan 8.310 nan 0.000 0.480 63 E N 1.379 121.654 120.200 0.126 0.000 2.347 63 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 63 E C 2.054 178.683 176.600 0.048 0.000 1.008 63 E CA 0.823 57.301 56.400 0.130 0.000 0.852 63 E CB -0.673 29.179 29.700 0.253 0.000 0.783 63 E HN 0.734 nan 8.360 nan 0.000 0.505 64 G N 0.757 109.438 108.800 -0.199 0.000 2.534 64 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 64 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 64 G C 1.723 176.710 174.900 0.146 0.000 1.128 64 G CA 0.222 45.335 45.100 0.023 0.000 0.784 64 G HN 0.130 nan 8.290 nan 0.000 0.542 65 V N 1.422 121.459 119.914 0.205 0.000 2.358 65 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 65 V C 2.516 178.779 176.094 0.282 0.000 1.047 65 V CA 2.159 64.603 62.300 0.241 0.000 1.035 65 V CB -0.426 31.575 31.823 0.297 0.000 0.658 65 V HN 0.275 nan 8.190 nan 0.000 0.452 66 D N 1.017 121.556 120.400 0.233 0.000 2.097 66 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 66 D C 2.203 178.629 176.300 0.209 0.000 0.989 66 D CA 1.607 55.746 54.000 0.232 0.000 0.827 66 D CB -0.478 40.431 40.800 0.181 0.000 0.966 66 D HN 0.422 nan 8.370 nan 0.000 0.456 67 A N 0.286 123.208 122.820 0.169 0.000 1.883 67 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 67 A C 2.085 179.718 177.584 0.081 0.000 1.186 67 A CA 1.247 53.358 52.037 0.122 0.000 0.624 67 A CB -1.070 18.002 19.000 0.120 0.000 0.822 67 A HN 0.287 nan 8.150 nan 0.000 0.444 68 F N 1.015 120.933 119.950 -0.054 0.000 2.102 68 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 68 F C 2.512 178.234 175.800 -0.130 0.000 1.105 68 F CA 1.232 59.147 58.000 -0.143 0.000 1.239 68 F CB -0.599 38.285 39.000 -0.193 0.000 0.991 68 F HN 0.240 nan 8.300 nan 0.000 0.474 69 A N 0.786 123.545 122.820 -0.103 0.000 1.940 69 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 69 A C 2.362 179.706 177.584 -0.400 0.000 1.176 69 A CA 1.713 53.619 52.037 -0.218 0.000 0.631 69 A CB -0.776 18.392 19.000 0.279 0.000 0.814 69 A HN 0.472 nan 8.150 nan 0.000 0.446 70 R N -1.092 119.404 120.500 -0.007 0.000 2.096 70 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 70 R C 2.039 178.268 176.300 -0.118 0.000 1.127 70 R CA 1.427 57.607 56.100 0.132 0.000 0.968 70 R CB -0.428 29.989 30.300 0.196 0.000 0.861 70 R HN 0.516 nan 8.270 nan 0.000 0.440 71 L N -0.451 120.618 121.223 -0.257 0.000 2.068 71 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 71 L C 2.448 179.026 176.870 -0.487 0.000 1.076 71 L CA 1.287 55.935 54.840 -0.319 0.000 0.753 71 L CB -0.217 41.668 42.059 -0.290 0.000 0.910 71 L HN 0.180 nan 8.230 nan 0.000 0.439 72 A N -0.911 121.421 122.820 -0.813 0.000 1.887 72 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 72 A C 2.409 179.563 177.584 -0.717 0.000 1.198 72 A CA 1.000 52.504 52.037 -0.889 0.000 0.628 72 A CB -0.801 17.250 19.000 -1.580 0.000 0.847 72 A HN 0.350 nan 8.150 nan 0.000 0.449 73 A N 0.674 122.975 122.820 -0.866 0.000 1.917 73 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 73 A C 0.163 177.374 177.584 -0.622 0.000 1.182 73 A CA 2.136 53.682 52.037 -0.818 0.000 0.633 73 A CB -1.826 16.307 19.000 -1.444 0.000 0.819 73 A HN 0.438 nan 8.150 nan 0.000 0.448 74 P HA -0.169 nan 4.420 nan 0.000 0.216 74 P C 1.286 178.480 177.300 -0.176 0.000 1.150 74 P CA 1.261 64.203 63.100 -0.265 0.000 0.843 74 P CB -0.067 31.535 31.700 -0.163 0.000 0.787 75 Q N -1.329 118.342 119.800 -0.215 0.000 2.389 75 Q HA 0.103 4.443 4.340 -0.000 0.000 0.204 75 Q C 2.011 177.931 176.000 -0.133 0.000 0.944 75 Q CA 0.725 56.438 55.803 -0.150 0.000 0.908 75 Q CB -0.296 28.351 28.738 -0.151 0.000 1.002 75 Q HN 0.388 nan 8.270 nan 0.000 0.493 76 L N 0.225 121.354 121.223 -0.157 0.000 2.446 76 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 76 L C 0.673 177.520 176.870 -0.038 0.000 1.116 76 L CA -0.050 54.735 54.840 -0.092 0.000 0.844 76 L CB 0.036 42.066 42.059 -0.050 0.000 0.970 76 L HN 0.078 nan 8.230 nan 0.000 0.457 77 L N 0.474 121.675 121.223 -0.036 0.000 2.499 77 L HA 0.148 4.487 4.340 -0.000 0.000 0.273 77 L C 1.337 178.200 176.870 -0.011 0.000 1.195 77 L CA 0.728 55.571 54.840 0.005 0.000 0.882 77 L CB 0.227 42.299 42.059 0.022 0.000 1.133 77 L HN 0.319 nan 8.230 nan 0.000 0.483 78 G N 1.220 110.019 108.800 -0.002 0.000 2.176 78 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 78 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 78 G C 0.259 175.135 174.900 -0.040 0.000 0.979 78 G CA -0.431 44.660 45.100 -0.016 0.000 0.641 78 G HN 0.515 nan 8.290 nan 0.000 0.530 79 Q N 0.237 120.002 119.800 -0.058 0.000 2.212 79 Q HA 0.428 4.768 4.340 -0.000 0.000 0.238 79 Q C -0.693 175.237 176.000 -0.117 0.000 0.955 79 Q CA -0.558 55.184 55.803 -0.101 0.000 0.906 79 Q CB 1.180 29.833 28.738 -0.143 0.000 1.215 79 Q HN 0.265 nan 8.270 nan 0.000 0.478 80 D N 2.026 122.337 120.400 -0.148 0.000 2.380 80 D HA 0.138 4.777 4.640 -0.000 0.000 0.230 80 D C -1.651 174.501 176.300 -0.246 0.000 1.154 80 D CA -1.932 51.978 54.000 -0.151 0.000 0.859 80 D CB 1.004 41.727 40.800 -0.128 0.000 1.045 80 D HN 0.133 nan 8.370 nan 0.000 0.495 81 P HA -0.096 nan 4.420 nan 0.000 0.229 81 P C 1.063 178.199 177.300 -0.273 0.000 1.160 81 P CA 0.457 63.331 63.100 -0.377 0.000 0.777 81 P CB 0.142 31.827 31.700 -0.025 0.000 0.814 82 R N 0.201 120.592 120.500 -0.181 0.000 2.275 82 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 82 R C 0.592 176.748 176.300 -0.241 0.000 0.989 82 R CA 0.361 56.356 56.100 -0.176 0.000 1.016 82 R CB -0.681 29.551 30.300 -0.113 0.000 0.918 82 R HN 0.257 nan 8.270 nan 0.000 0.473 83 Q N 2.542 122.194 119.800 -0.247 0.000 2.844 83 Q HA 0.090 4.430 4.340 -0.000 0.000 0.235 83 Q C 1.388 177.214 176.000 -0.291 0.000 1.336 83 Q CA -0.138 55.521 55.803 -0.240 0.000 1.026 83 Q CB 1.373 29.998 28.738 -0.188 0.000 1.513 83 Q HN 0.227 nan 8.270 nan 0.000 0.577 84 V N -1.460 118.238 119.914 -0.360 0.000 2.469 84 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 84 V C 1.757 177.732 176.094 -0.197 0.000 1.064 84 V CA 2.055 64.131 62.300 -0.373 0.000 1.066 84 V CB -0.575 30.777 31.823 -0.785 0.000 0.667 84 V HN 0.570 nan 8.190 nan 0.000 0.461 85 A N -0.306 122.416 122.820 -0.164 0.000 2.132 85 A HA 0.167 4.486 4.320 -0.000 0.000 0.213 85 A C 2.420 179.953 177.584 -0.084 0.000 1.154 85 A CA 0.821 52.811 52.037 -0.078 0.000 0.753 85 A CB -0.441 18.529 19.000 -0.050 0.000 0.826 85 A HN 0.512 nan 8.150 nan 0.000 0.469 86 R N -0.738 119.687 120.500 -0.126 0.000 2.073 86 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 86 R C 1.776 177.994 176.300 -0.137 0.000 1.120 86 R CA 1.400 57.425 56.100 -0.126 0.000 0.967 86 R CB -0.217 29.996 30.300 -0.144 0.000 0.862 86 R HN 0.363 nan 8.270 nan 0.000 0.436 87 M N 0.735 120.215 119.600 -0.200 0.000 2.159 87 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 87 M C 2.028 178.307 176.300 -0.036 0.000 1.063 87 M CA 1.501 56.671 55.300 -0.215 0.000 1.110 87 M CB -1.011 31.266 32.600 -0.539 0.000 1.374 87 M HN 0.271 nan 8.290 nan 0.000 0.411 88 E N 0.803 121.001 120.200 -0.003 0.000 2.038 88 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 88 E C 2.029 178.640 176.600 0.018 0.000 1.000 88 E CA 1.389 57.813 56.400 0.040 0.000 0.803 88 E CB 0.076 29.801 29.700 0.041 0.000 0.750 88 E HN 0.474 nan 8.360 nan 0.000 0.448 89 R N -0.015 120.482 120.500 -0.005 0.000 2.236 89 R HA -0.059 4.281 4.340 -0.000 0.000 0.208 89 R C 2.415 178.727 176.300 0.020 0.000 1.036 89 R CA 0.432 56.534 56.100 0.003 0.000 1.001 89 R CB -0.229 30.060 30.300 -0.019 0.000 0.896 89 R HN 0.242 nan 8.270 nan 0.000 0.464 90 L N 0.889 122.110 121.223 -0.003 0.000 2.044 90 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 90 L C 2.154 179.058 176.870 0.057 0.000 1.075 90 L CA 1.635 56.482 54.840 0.013 0.000 0.747 90 L CB -0.296 41.734 42.059 -0.049 0.000 0.903 90 L HN 0.051 nan 8.230 nan 0.000 0.435 91 M N -0.702 118.927 119.600 0.048 0.000 2.149 91 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 91 M C 1.490 177.843 176.300 0.088 0.000 1.064 91 M CA 1.712 57.071 55.300 0.099 0.000 1.102 91 M CB -0.506 32.177 32.600 0.138 0.000 1.369 91 M HN 0.238 nan 8.290 nan 0.000 0.408 92 D N -1.218 119.213 120.400 0.053 0.000 2.277 92 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 92 D C 1.822 178.156 176.300 0.058 0.000 0.962 92 D CA 0.908 54.928 54.000 0.034 0.000 0.865 92 D CB -0.381 40.429 40.800 0.017 0.000 0.939 92 D HN 0.468 nan 8.370 nan 0.000 0.510 93 H N 0.434 119.496 119.070 -0.012 0.000 2.436 93 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 93 H C 2.050 177.366 175.328 -0.019 0.000 1.048 93 H CA 0.495 56.532 56.048 -0.018 0.000 1.353 93 H CB 0.147 29.891 29.762 -0.030 0.000 1.414 93 H HN 0.104 nan 8.280 nan 0.000 0.536 94 L N 0.860 122.030 121.223 -0.087 0.000 2.005 94 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 94 L C 1.124 177.923 176.870 -0.118 0.000 1.072 94 L CA 1.120 55.871 54.840 -0.147 0.000 0.744 94 L CB 0.053 42.053 42.059 -0.100 0.000 0.895 94 L HN 0.143 nan 8.230 nan 0.000 0.433 95 V N -1.852 118.060 119.914 -0.004 0.000 2.841 95 V HA 0.359 4.479 4.120 -0.000 0.000 0.310 95 V C -0.862 175.249 176.094 0.027 0.000 1.090 95 V CA -0.863 61.441 62.300 0.006 0.000 0.930 95 V CB 1.998 33.835 31.823 0.024 0.000 1.014 95 V HN 0.162 nan 8.190 nan 0.000 0.425 96 Q N 3.065 122.889 119.800 0.041 0.000 2.299 96 Q HA 0.577 4.916 4.340 -0.000 0.000 0.246 96 Q C 0.901 176.976 176.000 0.126 0.000 0.935 96 Q CA 0.568 56.402 55.803 0.053 0.000 0.887 96 Q CB 1.422 30.184 28.738 0.039 0.000 1.223 96 Q HN 1.678 nan 8.270 nan 0.000 0.439 97 G N 1.155 109.975 108.800 0.032 0.000 2.564 97 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.273 97 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.273 97 G C -0.447 174.433 174.900 -0.033 0.000 1.242 97 G CA 0.291 45.371 45.100 -0.032 0.000 0.951 97 G HN 1.018 nan 8.290 nan 0.000 0.564 98 H N -1.262 117.716 119.070 -0.155 0.000 2.713 98 H HA -0.144 4.412 4.556 -0.000 0.000 0.311 98 H C 1.802 176.734 175.328 -0.659 0.000 1.175 98 H CA 1.755 57.561 56.048 -0.404 0.000 1.143 98 H CB -1.624 27.861 29.762 -0.462 0.000 1.434 98 H HN 1.576 nan 8.280 nan 0.000 0.418 99 G N 0.134 108.760 108.800 -0.290 0.000 2.422 99 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 99 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 99 G C 1.424 176.124 174.900 -0.332 0.000 1.146 99 G CA 0.980 45.912 45.100 -0.280 0.000 0.769 99 G HN 0.779 nan 8.290 nan 0.000 0.547 100 Y N 0.368 120.452 120.300 -0.360 0.000 2.241 100 Y HA 0.047 4.597 4.550 -0.000 0.000 0.286 100 Y C 2.635 178.206 175.900 -0.547 0.000 1.166 100 Y CA 0.963 58.700 58.100 -0.604 0.000 1.203 100 Y CB -0.729 37.218 38.460 -0.856 0.000 0.977 100 Y HN 0.190 nan 8.280 nan 0.000 0.529 101 A N 0.693 122.913 122.820 -1.001 0.000 2.030 101 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 101 A C 2.072 179.417 177.584 -0.398 0.000 1.164 101 A CA 0.770 52.408 52.037 -0.665 0.000 0.697 101 A CB -0.303 18.172 19.000 -0.876 0.000 0.827 101 A HN 0.504 nan 8.150 nan 0.000 0.457 102 K N 0.070 120.104 120.400 -0.610 0.000 2.243 102 K HA 0.176 4.496 4.320 -0.000 0.000 0.201 102 K C 2.158 178.762 176.600 0.006 0.000 1.051 102 K CA 0.693 56.781 56.287 -0.332 0.000 0.970 102 K CB -0.198 32.038 32.500 -0.440 0.000 0.755 102 K HN 0.367 nan 8.250 nan 0.000 0.465 103 A N 2.623 125.400 122.820 -0.072 0.000 1.892 103 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 103 A C -0.490 177.123 177.584 0.049 0.000 1.188 103 A CA 1.492 53.526 52.037 -0.005 0.000 0.631 103 A CB -1.442 17.540 19.000 -0.031 0.000 0.822 103 A HN 0.168 nan 8.150 nan 0.000 0.447 104 P HA -0.062 nan 4.420 nan 0.000 0.219 104 P C 1.064 178.269 177.300 -0.158 0.000 1.150 104 P CA 0.823 63.908 63.100 -0.025 0.000 0.814 104 P CB -0.192 31.483 31.700 -0.043 0.000 0.787 105 F N 0.358 120.214 119.950 -0.157 0.000 2.113 105 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 105 F C 2.236 177.589 175.800 -0.744 0.000 1.103 105 F CA 1.712 59.441 58.000 -0.451 0.000 1.248 105 F CB -1.158 37.702 39.000 -0.232 0.000 0.999 105 F HN -0.056 nan 8.300 nan 0.000 0.475 106 D N 0.193 120.579 120.400 -0.022 0.000 2.123 106 D HA -0.195 4.444 4.640 -0.000 0.000 0.196 106 D C 2.198 178.631 176.300 0.221 0.000 0.992 106 D CA 1.433 55.539 54.000 0.176 0.000 0.833 106 D CB -0.276 40.664 40.800 0.235 0.000 0.954 106 D HN 0.152 nan 8.370 nan 0.000 0.455 107 A N 0.467 123.349 122.820 0.103 0.000 1.908 107 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 107 A C 2.397 180.029 177.584 0.079 0.000 1.181 107 A CA 2.385 54.489 52.037 0.112 0.000 0.627 107 A CB -1.125 17.891 19.000 0.027 0.000 0.818 107 A HN 0.335 nan 8.150 nan 0.000 0.445 108 A N -1.129 121.631 122.820 -0.099 0.000 1.972 108 A HA 0.045 4.364 4.320 -0.000 0.000 0.219 108 A C 1.871 179.474 177.584 0.031 0.000 1.169 108 A CA 1.540 53.510 52.037 -0.112 0.000 0.635 108 A CB -0.671 18.166 19.000 -0.272 0.000 0.810 108 A HN 0.442 nan 8.150 nan 0.000 0.446 109 F N -1.957 118.056 119.950 0.104 0.000 2.146 109 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 109 F C 2.061 177.839 175.800 -0.036 0.000 1.096 109 F CA -0.003 58.004 58.000 0.011 0.000 1.275 109 F CB -1.350 37.628 39.000 -0.037 0.000 1.008 109 F HN 0.362 nan 8.300 nan 0.000 0.480 110 W N 0.752 122.149 121.300 0.161 0.000 2.363 110 W HA -0.203 4.457 4.660 -0.000 0.000 0.296 110 W C 2.414 178.935 176.519 0.004 0.000 1.212 110 W CA 1.503 58.882 57.345 0.057 0.000 1.260 110 W CB -0.541 28.930 29.460 0.018 0.000 1.131 110 W HN -0.032 nan 8.180 nan 0.000 0.530 111 D N 0.326 120.860 120.400 0.225 0.000 2.104 111 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 111 D C 1.894 178.244 176.300 0.082 0.000 0.994 111 D CA 1.605 55.669 54.000 0.106 0.000 0.830 111 D CB -0.379 40.465 40.800 0.073 0.000 0.959 111 D HN 0.117 nan 8.370 nan 0.000 0.452 112 I N -0.026 120.605 120.570 0.102 0.000 2.252 112 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 112 I C 2.376 178.516 176.117 0.037 0.000 1.102 112 I CA 0.439 61.785 61.300 0.077 0.000 1.385 112 I CB -0.178 37.892 38.000 0.116 0.000 1.064 112 I HN 0.102 nan 8.210 nan 0.000 0.414 113 L N 1.074 122.309 121.223 0.020 0.000 2.042 113 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 113 L C 2.315 179.182 176.870 -0.006 0.000 1.076 113 L CA 2.290 57.111 54.840 -0.030 0.000 0.749 113 L CB -1.265 40.722 42.059 -0.119 0.000 0.893 113 L HN 0.201 nan 8.230 nan 0.000 0.432 114 G N -1.459 107.356 108.800 0.025 0.000 2.440 114 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 114 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 114 G C 1.463 176.352 174.900 -0.019 0.000 1.154 114 G CA 0.837 45.933 45.100 -0.006 0.000 0.767 114 G HN 0.564 nan 8.290 nan 0.000 0.552 115 Q N 0.094 119.893 119.800 -0.001 0.000 2.046 115 Q HA 0.052 4.392 4.340 -0.000 0.000 0.200 115 Q C 3.014 179.013 176.000 -0.003 0.000 0.975 115 Q CA 1.211 57.015 55.803 0.002 0.000 0.836 115 Q CB -0.257 28.492 28.738 0.018 0.000 0.896 115 Q HN 0.469 nan 8.270 nan 0.000 0.428 116 A N 0.836 123.654 122.820 -0.004 0.000 2.019 116 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 116 A C 2.169 179.742 177.584 -0.018 0.000 1.164 116 A CA 1.791 53.822 52.037 -0.011 0.000 0.644 116 A CB -0.640 18.351 19.000 -0.016 0.000 0.805 116 A HN 0.514 nan 8.150 nan 0.000 0.449 117 T N -4.435 110.105 114.554 -0.023 0.000 3.065 117 T HA 0.386 4.736 4.350 -0.000 0.000 0.252 117 T C 1.373 176.054 174.700 -0.031 0.000 1.099 117 T CA 0.989 63.073 62.100 -0.027 0.000 1.063 117 T CB -0.066 68.784 68.868 -0.030 0.000 0.948 117 T HN 1.637 nan 8.240 nan 0.000 0.506 118 G N 1.319 110.102 108.800 -0.030 0.000 2.198 118 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 118 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 118 G C -0.295 174.570 174.900 -0.059 0.000 1.025 118 G CA -0.066 45.015 45.100 -0.032 0.000 0.769 118 G HN 0.622 nan 8.290 nan 0.000 0.507 119 Q N -0.383 119.365 119.800 -0.087 0.000 2.372 119 Q HA 0.458 4.797 4.340 -0.000 0.000 0.273 119 Q C -2.514 173.354 176.000 -0.220 0.000 1.078 119 Q CA -1.880 53.823 55.803 -0.166 0.000 0.806 119 Q CB 2.957 31.594 28.738 -0.167 0.000 1.332 119 Q HN 0.244 nan 8.270 nan 0.000 0.435 120 P HA 0.012 nan 4.420 nan 0.000 0.269 120 P C 0.800 177.819 177.300 -0.468 0.000 1.215 120 P CA -0.055 62.793 63.100 -0.420 0.000 0.780 120 P CB 0.932 32.207 31.700 -0.708 0.000 0.898 121 V N 2.345 121.976 119.914 -0.471 0.000 2.568 121 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 121 V C 2.315 178.361 176.094 -0.080 0.000 1.072 121 V CA 1.868 63.976 62.300 -0.320 0.000 1.084 121 V CB -1.408 30.118 31.823 -0.495 0.000 0.676 121 V HN 0.729 nan 8.190 nan 0.000 0.469 122 W N -0.774 120.622 121.300 0.160 0.000 2.374 122 W HA -0.247 4.413 4.660 -0.000 0.000 0.288 122 W C 2.131 178.717 176.519 0.112 0.000 1.218 122 W CA 1.335 58.787 57.345 0.179 0.000 1.245 122 W CB -0.984 28.613 29.460 0.227 0.000 1.126 122 W HN 0.317 nan 8.180 nan 0.000 0.545 123 M N 2.119 121.589 119.600 -0.217 0.000 2.117 123 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 123 M C 2.121 178.441 176.300 0.034 0.000 1.065 123 M CA 1.879 57.087 55.300 -0.153 0.000 1.114 123 M CB -0.895 31.415 32.600 -0.483 0.000 1.361 123 M HN 0.016 nan 8.290 nan 0.000 0.408 124 L N -0.916 120.335 121.223 0.047 0.000 2.376 124 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 124 L C 1.367 178.389 176.870 0.254 0.000 1.133 124 L CA 0.007 54.960 54.840 0.188 0.000 0.816 124 L CB -0.617 41.632 42.059 0.316 0.000 0.933 124 L HN 0.238 nan 8.230 nan 0.000 0.449 125 L N -0.409 120.908 121.223 0.156 0.000 2.592 125 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 125 L C 1.455 178.415 176.870 0.149 0.000 1.127 125 L CA 0.991 55.894 54.840 0.106 0.000 0.884 125 L CB -0.304 41.776 42.059 0.035 0.000 1.065 125 L HN 0.337 nan 8.230 nan 0.000 0.457 126 G N -2.280 106.623 108.800 0.173 0.000 2.421 126 G HA2 0.176 4.136 3.960 -0.000 0.000 0.188 126 G HA3 0.176 4.136 3.960 -0.000 0.000 0.188 126 G C 0.631 175.649 174.900 0.197 0.000 1.001 126 G CA -0.291 44.904 45.100 0.159 0.000 0.693 126 G HN 0.825 nan 8.290 nan 0.000 0.479 127 G N -0.641 108.344 108.800 0.309 0.000 2.371 127 G HA2 0.351 4.311 3.960 -0.000 0.000 0.663 127 G HA3 0.351 4.311 3.960 -0.000 0.000 0.663 127 G C -0.661 174.470 174.900 0.386 0.000 1.311 127 G CA 0.140 45.513 45.100 0.456 0.000 0.985 127 G HN 0.866 nan 8.290 nan 0.000 0.566 128 K N 0.339 120.820 120.400 0.135 0.000 2.183 128 K HA 0.464 4.784 4.320 -0.000 0.000 0.272 128 K C 0.647 177.156 176.600 -0.152 0.000 1.113 128 K CA -0.556 55.536 56.287 -0.325 0.000 0.949 128 K CB 0.038 31.996 32.500 -0.903 0.000 1.365 128 K HN 0.253 nan 8.250 nan 0.000 0.420 129 L N 3.111 124.280 121.223 -0.090 0.000 2.585 129 L HA 0.162 4.502 4.340 -0.000 0.000 0.226 129 L C 0.005 176.822 176.870 -0.089 0.000 1.113 129 L CA 0.352 55.160 54.840 -0.054 0.000 0.876 129 L CB 0.480 42.533 42.059 -0.010 0.000 1.072 129 L HN 0.596 nan 8.230 nan 0.000 0.468 130 C N -0.536 118.677 119.300 -0.144 0.000 2.705 130 C HA 0.405 4.865 4.460 -0.000 0.000 0.369 130 C C -0.881 173.977 174.990 -0.220 0.000 1.069 130 C CA -1.069 57.853 59.018 -0.160 0.000 1.260 130 C CB 0.546 28.193 27.740 -0.155 0.000 1.764 130 C HN 0.205 nan 8.230 nan 0.000 0.469 131 D N 3.070 123.356 120.400 -0.189 0.000 2.428 131 D HA 0.514 5.154 4.640 -0.000 0.000 0.221 131 D C 0.549 176.677 176.300 -0.286 0.000 1.123 131 D CA 1.680 55.571 54.000 -0.181 0.000 0.869 131 D CB 0.658 41.418 40.800 -0.067 0.000 1.032 131 D HN 1.407 nan 8.370 nan 0.000 0.506 132 G N 3.116 111.534 108.800 -0.637 0.000 3.115 132 G HA2 0.108 4.067 3.960 -0.000 0.000 0.291 132 G HA3 0.108 4.067 3.960 -0.000 0.000 0.291 132 G C 0.233 174.820 174.900 -0.522 0.000 1.012 132 G CA -0.335 44.106 45.100 -1.099 0.000 0.929 132 G HN 0.737 nan 8.290 nan 0.000 0.413 133 A N 5.007 127.586 122.820 -0.401 0.000 2.520 133 A HA 0.658 4.978 4.320 -0.000 0.000 0.245 133 A C -1.034 176.439 177.584 -0.185 0.000 1.072 133 A CA -0.452 51.447 52.037 -0.230 0.000 0.761 133 A CB 0.175 19.074 19.000 -0.169 0.000 1.004 133 A HN 0.580 nan 8.150 nan 0.000 0.499 134 P HA 0.284 nan 4.420 nan 0.000 0.272 134 P C -0.325 176.969 177.300 -0.010 0.000 1.223 134 P CA 0.186 63.237 63.100 -0.080 0.000 0.784 134 P CB 0.536 32.200 31.700 -0.061 0.000 0.923 135 M N 1.798 121.418 119.600 0.034 0.000 2.724 135 M HA 0.491 4.971 4.480 -0.000 0.000 0.310 135 M C -0.500 175.936 176.300 0.226 0.000 1.217 135 M CA -0.872 54.511 55.300 0.139 0.000 0.894 135 M CB 1.740 34.451 32.600 0.185 0.000 1.719 135 M HN 0.377 nan 8.290 nan 0.000 0.479 136 Y N -1.190 119.151 120.300 0.068 0.000 2.509 136 Y HA 0.785 5.335 4.550 -0.000 0.000 0.341 136 Y C -1.059 174.767 175.900 -0.123 0.000 1.038 136 Y CA -1.287 56.798 58.100 -0.025 0.000 1.089 136 Y CB 1.193 39.647 38.460 -0.010 0.000 1.241 136 Y HN 0.427 nan 8.280 nan 0.000 0.468 137 R N 2.884 123.265 120.500 -0.199 0.000 2.310 137 R HA 0.387 4.727 4.340 -0.000 0.000 0.324 137 R C -1.420 174.925 176.300 0.076 0.000 0.955 137 R CA -1.037 54.825 56.100 -0.395 0.000 0.830 137 R CB 1.737 31.463 30.300 -0.957 0.000 1.154 137 R HN 0.780 nan 8.270 nan 0.000 0.458 138 V N 3.302 123.314 119.914 0.164 0.000 2.408 138 V HA 0.437 4.557 4.120 -0.000 0.000 0.267 138 V C -0.069 176.195 176.094 0.284 0.000 1.047 138 V CA -0.521 61.995 62.300 0.359 0.000 0.937 138 V CB 0.903 33.046 31.823 0.533 0.000 0.999 138 V HN 0.762 nan 8.190 nan 0.000 0.472 139 A N 9.553 132.508 122.820 0.226 0.000 2.310 139 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 139 A C -2.338 175.314 177.584 0.115 0.000 1.269 139 A CA -1.358 50.782 52.037 0.173 0.000 0.909 139 A CB 0.130 19.205 19.000 0.126 0.000 1.144 139 A HN 0.781 nan 8.150 nan 0.000 0.540 140 P HA 0.163 nan 4.420 nan 0.000 0.289 140 P C -0.546 176.731 177.300 -0.038 0.000 1.299 140 P CA -0.512 62.546 63.100 -0.070 0.000 0.766 140 P CB 0.367 32.004 31.700 -0.105 0.000 1.226 141 Q N 0.678 120.426 119.800 -0.088 0.000 2.325 141 Q HA 0.133 4.473 4.340 -0.000 0.000 0.256 141 Q C 0.634 176.624 176.000 -0.018 0.000 1.142 141 Q CA 0.379 56.153 55.803 -0.049 0.000 0.902 141 Q CB 0.108 28.802 28.738 -0.073 0.000 1.350 141 Q HN 0.399 nan 8.270 nan 0.000 0.449 142 R N 0.009 120.509 120.500 -0.001 0.000 3.591 142 R HA 0.507 4.847 4.340 -0.000 0.000 0.246 142 R C -0.049 176.251 176.300 0.001 0.000 1.222 142 R CA -0.807 55.298 56.100 0.008 0.000 0.940 142 R CB 0.248 30.566 30.300 0.029 0.000 1.529 142 R HN 0.285 nan 8.270 nan 0.000 0.441 143 S N -0.922 114.779 115.700 0.002 0.000 2.549 143 S HA 0.116 4.585 4.470 -0.000 0.000 0.260 143 S C 0.474 175.069 174.600 -0.009 0.000 1.217 143 S CA -0.194 58.003 58.200 -0.006 0.000 1.001 143 S CB 0.552 63.749 63.200 -0.005 0.000 1.059 143 S HN 0.561 nan 8.310 nan 0.000 0.537 144 E N -0.303 119.889 120.200 -0.014 0.000 2.280 144 E HA 0.237 4.587 4.350 -0.000 0.000 0.197 144 E C 1.793 178.381 176.600 -0.020 0.000 0.913 144 E CA 0.686 57.076 56.400 -0.018 0.000 0.995 144 E CB -0.581 29.107 29.700 -0.021 0.000 0.991 144 E HN 0.590 nan 8.360 nan 0.000 0.484 145 A N 1.738 124.546 122.820 -0.020 0.000 2.209 145 A HA -0.127 4.193 4.320 -0.000 0.000 0.212 145 A C 1.634 179.203 177.584 -0.025 0.000 1.158 145 A CA 1.294 53.317 52.037 -0.022 0.000 0.742 145 A CB -0.397 18.591 19.000 -0.020 0.000 0.790 145 A HN 0.216 nan 8.150 nan 0.000 0.472 146 E N -0.698 119.488 120.200 -0.023 0.000 2.447 146 E HA -0.047 4.302 4.350 -0.000 0.000 0.195 146 E C 1.367 177.947 176.600 -0.035 0.000 1.028 146 E CA 1.057 57.442 56.400 -0.026 0.000 0.876 146 E CB -0.978 28.712 29.700 -0.016 0.000 0.885 146 E HN 0.447 nan 8.360 nan 0.000 0.500 147 T N -1.503 113.030 114.554 -0.035 0.000 3.055 147 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 147 T C 1.848 176.502 174.700 -0.077 0.000 1.111 147 T CA 0.456 62.527 62.100 -0.048 0.000 1.118 147 T CB -0.093 68.753 68.868 -0.037 0.000 0.909 147 T HN 0.084 nan 8.240 nan 0.000 0.501 148 R N 0.681 121.142 120.500 -0.064 0.000 2.189 148 R HA 0.220 4.560 4.340 -0.000 0.000 0.218 148 R C 2.417 178.671 176.300 -0.077 0.000 1.074 148 R CA 0.974 57.033 56.100 -0.069 0.000 0.991 148 R CB -0.313 29.959 30.300 -0.047 0.000 0.883 148 R HN 0.511 nan 8.270 nan 0.000 0.457 149 A N -0.017 122.757 122.820 -0.076 0.000 1.997 149 A HA 0.004 4.323 4.320 -0.000 0.000 0.212 149 A C 1.709 179.216 177.584 -0.127 0.000 1.178 149 A CA 0.373 52.359 52.037 -0.084 0.000 0.698 149 A CB -0.044 18.915 19.000 -0.067 0.000 0.842 149 A HN 0.280 nan 8.150 nan 0.000 0.458 150 E N -0.376 119.743 120.200 -0.134 0.000 2.085 150 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 150 E C 1.726 178.179 176.600 -0.244 0.000 0.994 150 E CA 1.143 57.429 56.400 -0.191 0.000 0.801 150 E CB -0.164 29.488 29.700 -0.079 0.000 0.743 150 E HN 0.452 nan 8.360 nan 0.000 0.453 151 L N 0.381 121.467 121.223 -0.228 0.000 2.027 151 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 151 L C 2.302 179.081 176.870 -0.152 0.000 1.074 151 L CA 1.747 56.387 54.840 -0.334 0.000 0.745 151 L CB -0.637 41.192 42.059 -0.385 0.000 0.898 151 L HN 0.048 nan 8.230 nan 0.000 0.433 152 A N -0.826 121.930 122.820 -0.107 0.000 2.019 152 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 152 A C 2.451 180.012 177.584 -0.038 0.000 1.164 152 A CA 1.658 53.668 52.037 -0.044 0.000 0.644 152 A CB -0.566 18.407 19.000 -0.045 0.000 0.805 152 A HN 0.397 nan 8.150 nan 0.000 0.449 153 R N -1.158 119.269 120.500 -0.121 0.000 2.062 153 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 153 R C 1.968 178.239 176.300 -0.049 0.000 1.136 153 R CA 1.769 57.770 56.100 -0.165 0.000 0.948 153 R CB -0.389 29.694 30.300 -0.363 0.000 0.845 153 R HN 0.599 nan 8.270 nan 0.000 0.430 154 H N -0.347 118.807 119.070 0.140 0.000 2.470 154 H HA 0.030 4.586 4.556 -0.000 0.000 0.289 154 H C 1.956 177.543 175.328 0.432 0.000 1.033 154 H CA 0.891 57.141 56.048 0.337 0.000 1.331 154 H CB -0.070 29.898 29.762 0.343 0.000 1.414 154 H HN 0.256 nan 8.280 nan 0.000 0.545 155 R N 0.699 121.439 120.500 0.401 0.000 2.075 155 R HA -0.032 4.307 4.340 -0.000 0.000 0.232 155 R C 2.163 178.574 176.300 0.186 0.000 1.126 155 R CA 1.070 57.364 56.100 0.323 0.000 0.963 155 R CB 0.024 30.459 30.300 0.225 0.000 0.858 155 R HN 0.235 nan 8.270 nan 0.000 0.435 156 A N 0.078 122.977 122.820 0.132 0.000 2.067 156 A HA 0.069 4.388 4.320 -0.000 0.000 0.217 156 A C 2.010 179.630 177.584 0.060 0.000 1.156 156 A CA 1.147 53.226 52.037 0.071 0.000 0.683 156 A CB -0.185 18.838 19.000 0.040 0.000 0.808 156 A HN 0.447 nan 8.150 nan 0.000 0.455 157 A N -1.897 121.001 122.820 0.130 0.000 2.206 157 A HA 0.406 4.725 4.320 -0.000 0.000 0.211 157 A C 1.788 179.302 177.584 -0.115 0.000 1.158 157 A CA 1.391 53.484 52.037 0.093 0.000 0.761 157 A CB -0.569 18.632 19.000 0.336 0.000 0.801 157 A HN 1.681 nan 8.150 nan 0.000 0.473 158 G N -2.561 106.193 108.800 -0.077 0.000 2.253 158 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 158 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 158 G C 0.083 174.862 174.900 -0.202 0.000 0.997 158 G CA -0.061 44.923 45.100 -0.194 0.000 0.640 158 G HN 0.398 nan 8.290 nan 0.000 0.496 159 Y N 0.790 121.113 120.300 0.037 0.000 2.497 159 Y HA 0.591 5.140 4.550 -0.000 0.000 0.334 159 Y C 1.715 177.540 175.900 -0.124 0.000 1.199 159 Y CA 0.074 58.149 58.100 -0.042 0.000 1.425 159 Y CB 0.616 39.078 38.460 0.004 0.000 1.291 159 Y HN -0.018 nan 8.280 nan 0.000 0.562 160 R N 0.698 121.095 120.500 -0.173 0.000 2.539 160 R HA 0.162 4.502 4.340 -0.000 0.000 0.342 160 R C -0.824 175.138 176.300 -0.563 0.000 0.941 160 R CA -0.077 55.855 56.100 -0.280 0.000 1.146 160 R CB 0.680 30.924 30.300 -0.093 0.000 1.541 160 R HN 0.764 nan 8.270 nan 0.000 0.525 161 Q N 0.222 119.609 119.800 -0.689 0.000 2.337 161 Q HA 0.537 4.877 4.340 -0.000 0.000 0.270 161 Q C -1.287 174.343 176.000 -0.618 0.000 1.043 161 Q CA -0.425 55.081 55.803 -0.495 0.000 0.794 161 Q CB 2.368 31.041 28.738 -0.109 0.000 1.281 161 Q HN -0.097 nan 8.270 nan 0.000 0.446 162 F N 0.626 120.673 119.950 0.162 0.000 2.556 162 F HA 0.341 4.868 4.527 -0.000 0.000 0.314 162 F C -0.119 175.773 175.800 0.153 0.000 1.106 162 F CA -0.916 57.179 58.000 0.159 0.000 0.911 162 F CB 2.055 41.131 39.000 0.126 0.000 1.190 162 F HN 0.345 nan 8.300 nan 0.000 0.448 163 Q N 3.500 123.529 119.800 0.381 0.000 2.340 163 Q HA 0.561 4.901 4.340 -0.000 0.000 0.259 163 Q C -1.101 175.025 176.000 0.210 0.000 0.964 163 Q CA -0.577 55.375 55.803 0.249 0.000 0.900 163 Q CB 1.135 30.027 28.738 0.256 0.000 1.228 163 Q HN 0.659 nan 8.270 nan 0.000 0.449 164 I N 4.326 124.987 120.570 0.152 0.000 2.337 164 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 164 I C 0.166 176.329 176.117 0.077 0.000 1.046 164 I CA -0.335 61.027 61.300 0.102 0.000 1.324 164 I CB 0.690 38.733 38.000 0.071 0.000 1.409 164 I HN 0.291 nan 8.210 nan 0.000 0.494 165 K N 6.689 127.118 120.400 0.049 0.000 2.312 165 K HA 0.472 4.792 4.320 -0.000 0.000 0.287 165 K C -0.242 176.361 176.600 0.004 0.000 1.062 165 K CA -0.213 56.078 56.287 0.008 0.000 0.934 165 K CB 1.556 34.023 32.500 -0.055 0.000 1.027 165 K HN 0.558 nan 8.250 nan 0.000 0.478 166 V N -1.609 118.296 119.914 -0.016 0.000 3.087 166 V HA 0.823 4.942 4.120 -0.000 0.000 0.311 166 V C 0.714 176.718 176.094 -0.149 0.000 1.333 166 V CA -0.122 62.185 62.300 0.013 0.000 1.054 166 V CB 1.172 33.108 31.823 0.189 0.000 1.123 166 V HN 0.842 nan 8.190 nan 0.000 0.473 167 G N -1.159 107.538 108.800 -0.171 0.000 2.201 167 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.212 167 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.212 167 G C 0.822 175.654 174.900 -0.113 0.000 0.994 167 G CA 0.752 45.520 45.100 -0.553 0.000 0.644 167 G HN 1.863 nan 8.290 nan 0.000 0.508 168 A N -0.475 122.368 122.820 0.038 0.000 2.095 168 A HA 0.535 4.855 4.320 -0.000 0.000 0.212 168 A C 0.817 178.482 177.584 0.136 0.000 1.162 168 A CA 1.869 53.933 52.037 0.046 0.000 0.753 168 A CB 0.216 19.203 19.000 -0.021 0.000 0.840 168 A HN 0.953 nan 8.150 nan 0.000 0.468 169 D N -1.164 119.370 120.400 0.223 0.000 2.312 169 D HA 0.086 4.725 4.640 -0.000 0.000 0.229 169 D C 0.776 177.165 176.300 0.149 0.000 1.337 169 D CA -0.578 53.514 54.000 0.153 0.000 0.964 169 D CB -0.320 40.471 40.800 -0.016 0.000 1.456 169 D HN 0.291 nan 8.370 nan 0.000 0.547 170 W N 3.503 124.911 121.300 0.180 0.000 2.308 170 W HA -0.261 4.398 4.660 -0.000 0.000 0.301 170 W C 1.167 177.622 176.519 -0.107 0.000 1.220 170 W CA 1.369 58.641 57.345 -0.122 0.000 1.240 170 W CB -0.710 28.515 29.460 -0.393 0.000 1.142 170 W HN 0.531 nan 8.180 nan 0.000 0.521 171 Q N 1.424 120.524 119.800 -1.167 0.000 2.096 171 Q HA -0.164 4.175 4.340 -0.000 0.000 0.197 171 Q C 2.713 178.414 176.000 -0.498 0.000 0.964 171 Q CA 2.628 57.705 55.803 -1.209 0.000 0.838 171 Q CB -0.246 27.604 28.738 -1.480 0.000 0.906 171 Q HN 0.325 nan 8.270 nan 0.000 0.444 172 S N -0.180 115.316 115.700 -0.340 0.000 2.436 172 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 172 S C 1.214 175.763 174.600 -0.085 0.000 1.014 172 S CA 0.953 59.050 58.200 -0.173 0.000 0.950 172 S CB -0.100 63.025 63.200 -0.126 0.000 0.784 172 S HN 0.300 nan 8.310 nan 0.000 0.504 173 D N 1.990 122.373 120.400 -0.029 0.000 2.178 173 D HA 0.009 4.649 4.640 -0.000 0.000 0.201 173 D C 1.767 178.079 176.300 0.020 0.000 0.980 173 D CA 0.938 54.991 54.000 0.089 0.000 0.842 173 D CB -0.379 40.624 40.800 0.339 0.000 0.948 173 D HN 0.464 nan 8.370 nan 0.000 0.472 174 I N 0.985 121.527 120.570 -0.047 0.000 2.226 174 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 174 I C 1.769 177.852 176.117 -0.056 0.000 1.100 174 I CA 1.085 62.353 61.300 -0.052 0.000 1.374 174 I CB -0.038 37.932 38.000 -0.049 0.000 1.057 174 I HN -0.125 nan 8.210 nan 0.000 0.413 175 D N 0.661 121.022 120.400 -0.066 0.000 2.144 175 D HA -0.151 4.488 4.640 -0.000 0.000 0.200 175 D C 2.205 178.478 176.300 -0.045 0.000 0.978 175 D CA 1.122 55.088 54.000 -0.057 0.000 0.833 175 D CB -0.134 40.625 40.800 -0.069 0.000 0.961 175 D HN 0.480 nan 8.370 nan 0.000 0.470 176 R N 0.181 120.658 120.500 -0.038 0.000 2.200 176 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 176 R C 2.254 178.529 176.300 -0.041 0.000 1.033 176 R CA 0.375 56.458 56.100 -0.029 0.000 1.000 176 R CB -0.473 29.820 30.300 -0.012 0.000 0.906 176 R HN 0.119 nan 8.270 nan 0.000 0.462 177 I N 1.319 121.847 120.570 -0.070 0.000 2.142 177 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 177 I C 2.502 178.555 176.117 -0.107 0.000 1.078 177 I CA 1.372 62.583 61.300 -0.149 0.000 1.343 177 I CB -0.208 37.614 38.000 -0.298 0.000 1.046 177 I HN 0.143 nan 8.210 nan 0.000 0.405 178 R N 0.413 120.869 120.500 -0.074 0.000 2.193 178 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 178 R C 2.032 178.318 176.300 -0.023 0.000 1.110 178 R CA 1.306 57.383 56.100 -0.037 0.000 0.988 178 R CB -0.201 30.083 30.300 -0.026 0.000 0.871 178 R HN 0.388 nan 8.270 nan 0.000 0.458 179 A N -0.663 122.140 122.820 -0.028 0.000 2.169 179 A HA -0.034 4.286 4.320 -0.000 0.000 0.210 179 A C 2.057 179.630 177.584 -0.019 0.000 1.168 179 A CA 0.153 52.177 52.037 -0.021 0.000 0.813 179 A CB -0.215 18.770 19.000 -0.024 0.000 0.861 179 A HN 0.444 nan 8.150 nan 0.000 0.481 180 C N -0.520 118.767 119.300 -0.022 0.000 2.505 180 C HA 0.165 4.625 4.460 -0.000 0.000 0.279 180 C C 2.450 177.443 174.990 0.004 0.000 1.316 180 C CA 0.827 59.836 59.018 -0.016 0.000 1.720 180 C CB -1.306 26.427 27.740 -0.013 0.000 2.050 180 C HN 0.560 nan 8.230 nan 0.000 0.493 181 L N 1.478 122.708 121.223 0.013 0.000 2.042 181 L HA -0.057 4.282 4.340 -0.000 0.000 0.210 181 L C -0.466 176.433 176.870 0.048 0.000 1.076 181 L CA 1.695 56.563 54.840 0.047 0.000 0.749 181 L CB -2.148 39.946 42.059 0.059 0.000 0.893 181 L HN 0.296 nan 8.230 nan 0.000 0.432 182 P HA -0.058 nan 4.420 nan 0.000 0.242 182 P C 1.268 178.580 177.300 0.021 0.000 1.197 182 P CA 0.621 63.737 63.100 0.027 0.000 0.765 182 P CB 0.149 31.859 31.700 0.017 0.000 0.936 183 L N -2.194 119.037 121.223 0.013 0.000 2.529 183 L HA 0.117 4.457 4.340 -0.000 0.000 0.223 183 L C 0.899 177.777 176.870 0.015 0.000 1.113 183 L CA 0.358 55.197 54.840 -0.002 0.000 0.861 183 L CB -1.076 40.963 42.059 -0.033 0.000 1.012 183 L HN -0.034 nan 8.230 nan 0.000 0.461 184 L N -0.589 120.666 121.223 0.054 0.000 2.436 184 L HA 0.131 4.470 4.340 -0.000 0.000 0.265 184 L C 0.852 177.783 176.870 0.103 0.000 1.168 184 L CA 0.510 55.419 54.840 0.115 0.000 0.815 184 L CB 0.308 42.465 42.059 0.164 0.000 1.109 184 L HN 0.137 nan 8.230 nan 0.000 0.462 185 E N 2.947 123.226 120.200 0.130 0.000 2.254 185 E HA 0.258 4.608 4.350 -0.000 0.000 0.261 185 E C -1.553 175.101 176.600 0.089 0.000 1.051 185 E CA -1.506 54.952 56.400 0.097 0.000 0.902 185 E CB 0.724 30.483 29.700 0.098 0.000 1.168 185 E HN 0.416 nan 8.360 nan 0.000 0.423 186 P HA -0.155 nan 4.420 nan 0.000 0.214 186 P C 0.752 178.083 177.300 0.051 0.000 1.163 186 P CA 1.156 64.287 63.100 0.052 0.000 0.889 186 P CB -0.070 31.653 31.700 0.038 0.000 0.790 187 G N 0.325 109.154 108.800 0.049 0.000 3.581 187 G HA2 0.153 4.113 3.960 -0.000 0.000 0.255 187 G HA3 0.153 4.113 3.960 -0.000 0.000 0.255 187 G C -0.141 174.783 174.900 0.040 0.000 1.121 187 G CA -0.079 45.042 45.100 0.035 0.000 1.739 187 G HN 0.282 nan 8.290 nan 0.000 0.646 188 E N -0.261 119.974 120.200 0.059 0.000 2.408 188 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 188 E C -0.648 175.993 176.600 0.068 0.000 0.935 188 E CA -0.843 55.597 56.400 0.066 0.000 0.775 188 E CB 2.275 32.079 29.700 0.174 0.000 1.277 188 E HN -0.009 nan 8.360 nan 0.000 0.455 189 K N 0.520 120.942 120.400 0.036 0.000 2.375 189 K HA 0.800 5.119 4.320 -0.000 0.000 0.249 189 K C -1.464 175.214 176.600 0.130 0.000 0.942 189 K CA -0.950 55.374 56.287 0.062 0.000 0.806 189 K CB 2.232 34.738 32.500 0.010 0.000 1.227 189 K HN 0.483 nan 8.250 nan 0.000 0.430 190 A N 3.618 126.542 122.820 0.173 0.000 2.359 190 A HA 0.563 4.883 4.320 -0.000 0.000 0.303 190 A C -0.526 177.180 177.584 0.204 0.000 1.066 190 A CA -0.900 51.269 52.037 0.219 0.000 0.730 190 A CB 0.885 20.029 19.000 0.240 0.000 1.211 190 A HN 0.724 nan 8.150 nan 0.000 0.439 191 M N 2.093 121.791 119.600 0.162 0.000 2.294 191 M HA 0.786 5.266 4.480 -0.000 0.000 0.335 191 M C -0.301 176.102 176.300 0.171 0.000 1.079 191 M CA -0.528 54.869 55.300 0.162 0.000 0.982 191 M CB 1.701 34.331 32.600 0.050 0.000 1.651 191 M HN 0.700 nan 8.290 nan 0.000 0.437 192 A N 2.578 125.543 122.820 0.242 0.000 2.260 192 A HA 0.431 4.751 4.320 -0.000 0.000 0.312 192 A C -0.950 176.726 177.584 0.152 0.000 1.321 192 A CA -0.435 51.712 52.037 0.183 0.000 0.928 192 A CB 0.161 19.269 19.000 0.180 0.000 1.158 192 A HN 0.812 nan 8.150 nan 0.000 0.542 193 D N 3.014 123.453 120.400 0.065 0.000 2.373 193 D HA 0.518 5.157 4.640 -0.000 0.000 0.227 193 D C 0.867 177.091 176.300 -0.127 0.000 1.091 193 D CA 0.265 54.266 54.000 0.000 0.000 0.840 193 D CB 1.614 42.434 40.800 0.033 0.000 1.060 193 D HN 0.418 nan 8.370 nan 0.000 0.502 194 A N 3.796 126.421 122.820 -0.324 0.000 2.169 194 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 194 A C 0.805 178.203 177.584 -0.310 0.000 1.153 194 A CA 0.090 51.723 52.037 -0.674 0.000 0.756 194 A CB -0.653 17.458 19.000 -1.482 0.000 0.813 194 A HN 0.827 nan 8.150 nan 0.000 0.471 195 N N -0.264 118.387 118.700 -0.081 0.000 2.705 195 N HA -0.262 4.478 4.740 -0.000 0.000 0.255 195 N C -0.050 175.521 175.510 0.101 0.000 1.008 195 N CA 0.752 53.876 53.050 0.124 0.000 0.742 195 N CB -1.332 37.388 38.487 0.388 0.000 0.906 195 N HN 0.685 nan 8.380 nan 0.000 0.541 196 Q N -4.500 115.291 119.800 -0.015 0.000 2.424 196 Q HA -0.250 4.090 4.340 -0.000 0.000 0.234 196 Q C 1.380 177.364 176.000 -0.026 0.000 0.748 196 Q CA 1.051 56.852 55.803 -0.003 0.000 1.286 196 Q CB -1.758 27.000 28.738 0.034 0.000 1.494 196 Q HN 0.724 nan 8.270 nan 0.000 0.683 197 G N -0.704 108.005 108.800 -0.151 0.000 2.430 197 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.216 197 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.216 197 G C 0.115 174.996 174.900 -0.032 0.000 1.146 197 G CA 0.038 45.043 45.100 -0.158 0.000 0.793 197 G HN 0.204 nan 8.290 nan 0.000 0.537 198 W N 0.877 122.224 121.300 0.078 0.000 2.313 198 W HA 0.554 5.214 4.660 -0.000 0.000 0.328 198 W C 0.656 177.192 176.519 0.028 0.000 1.197 198 W CA -1.618 55.767 57.345 0.067 0.000 1.235 198 W CB 0.442 29.948 29.460 0.076 0.000 1.158 198 W HN -0.132 nan 8.180 nan 0.000 0.578 199 R N 1.158 121.805 120.500 0.246 0.000 2.490 199 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 199 R C 1.121 177.456 176.300 0.058 0.000 1.077 199 R CA -0.253 55.910 56.100 0.105 0.000 1.065 199 R CB 1.308 31.636 30.300 0.046 0.000 1.003 199 R HN 0.447 nan 8.270 nan 0.000 0.470 200 V N 3.617 123.549 119.914 0.029 0.000 2.317 200 V HA -0.302 3.817 4.120 -0.000 0.000 0.251 200 V C 1.645 177.698 176.094 -0.068 0.000 1.065 200 V CA 2.682 64.983 62.300 0.001 0.000 1.049 200 V CB -0.418 31.401 31.823 -0.007 0.000 0.651 200 V HN 0.999 nan 8.190 nan 0.000 0.450 201 D N -1.097 119.234 120.400 -0.115 0.000 2.178 201 D HA -0.181 4.458 4.640 -0.000 0.000 0.202 201 D C 1.659 177.761 176.300 -0.330 0.000 0.974 201 D CA 1.389 55.276 54.000 -0.188 0.000 0.841 201 D CB -0.734 39.956 40.800 -0.183 0.000 0.953 201 D HN 0.467 nan 8.370 nan 0.000 0.478 202 N N 1.011 119.469 118.700 -0.404 0.000 2.300 202 N HA 0.044 4.784 4.740 -0.000 0.000 0.179 202 N C 1.909 177.094 175.510 -0.543 0.000 1.016 202 N CA 1.277 53.893 53.050 -0.723 0.000 0.876 202 N CB -0.277 37.749 38.487 -0.769 0.000 0.979 202 N HN 0.321 nan 8.380 nan 0.000 0.432 203 A N 0.985 123.634 122.820 -0.284 0.000 1.969 203 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 203 A C 2.269 179.734 177.584 -0.198 0.000 1.169 203 A CA 0.759 52.664 52.037 -0.219 0.000 0.635 203 A CB -0.512 18.579 19.000 0.151 0.000 0.810 203 A HN 0.167 nan 8.150 nan 0.000 0.445 204 I N -0.948 119.517 120.570 -0.175 0.000 2.202 204 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 204 I C 2.727 178.747 176.117 -0.163 0.000 1.091 204 I CA 1.119 62.337 61.300 -0.137 0.000 1.368 204 I CB -0.256 37.674 38.000 -0.118 0.000 1.058 204 I HN 0.260 nan 8.210 nan 0.000 0.410 205 R N 0.290 120.635 120.500 -0.259 0.000 2.103 205 R HA -0.222 4.117 4.340 -0.000 0.000 0.242 205 R C 2.353 178.594 176.300 -0.098 0.000 1.142 205 R CA 1.622 57.586 56.100 -0.227 0.000 0.960 205 R CB -0.627 29.373 30.300 -0.499 0.000 0.858 205 R HN 0.330 nan 8.270 nan 0.000 0.439 206 L N 0.420 121.547 121.223 -0.161 0.000 2.046 206 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 206 L C 2.393 179.234 176.870 -0.048 0.000 1.077 206 L CA 1.696 56.457 54.840 -0.133 0.000 0.747 206 L CB -0.337 41.444 42.059 -0.463 0.000 0.896 206 L HN 0.159 nan 8.230 nan 0.000 0.432 207 A N -0.141 122.648 122.820 -0.052 0.000 1.933 207 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 207 A C 2.341 179.941 177.584 0.027 0.000 1.175 207 A CA 1.783 53.835 52.037 0.024 0.000 0.628 207 A CB -0.535 18.465 19.000 0.001 0.000 0.814 207 A HN 0.520 nan 8.150 nan 0.000 0.444 208 R N -0.818 119.680 120.500 -0.003 0.000 2.119 208 R HA 0.072 4.412 4.340 -0.000 0.000 0.222 208 R C 2.246 178.561 176.300 0.025 0.000 1.088 208 R CA 0.975 57.078 56.100 0.004 0.000 0.984 208 R CB -0.303 29.987 30.300 -0.017 0.000 0.884 208 R HN 0.474 nan 8.270 nan 0.000 0.447 209 A N 0.763 123.603 122.820 0.034 0.000 2.167 209 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 209 A C 1.562 179.180 177.584 0.056 0.000 1.151 209 A CA 1.273 53.337 52.037 0.045 0.000 0.735 209 A CB -0.084 18.951 19.000 0.058 0.000 0.802 209 A HN 0.376 nan 8.150 nan 0.000 0.467 210 T N -2.858 111.749 114.554 0.088 0.000 3.296 210 T HA 0.216 4.566 4.350 -0.000 0.000 0.285 210 T C 1.122 175.928 174.700 0.177 0.000 1.014 210 T CA 0.067 62.257 62.100 0.150 0.000 0.920 210 T CB -0.191 68.810 68.868 0.221 0.000 1.143 210 T HN 0.613 nan 8.240 nan 0.000 0.522 211 R N 0.665 121.222 120.500 0.095 0.000 2.189 211 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 211 R C 0.449 176.781 176.300 0.054 0.000 1.074 211 R CA 1.074 57.210 56.100 0.060 0.000 0.991 211 R CB -0.418 29.900 30.300 0.030 0.000 0.883 211 R HN 0.183 nan 8.270 nan 0.000 0.457 212 D N 0.866 121.306 120.400 0.066 0.000 2.336 212 D HA 0.189 4.829 4.640 -0.000 0.000 0.228 212 D C -0.173 176.174 176.300 0.078 0.000 1.120 212 D CA 0.255 54.288 54.000 0.056 0.000 0.839 212 D CB 0.278 41.104 40.800 0.043 0.000 0.932 212 D HN 0.228 nan 8.370 nan 0.000 0.509 213 L N 0.274 121.570 121.223 0.122 0.000 2.362 213 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 213 L C -0.137 176.837 176.870 0.172 0.000 1.002 213 L CA -1.069 53.880 54.840 0.180 0.000 0.818 213 L CB 2.215 44.441 42.059 0.277 0.000 1.298 213 L HN -0.315 nan 8.230 nan 0.000 0.420 214 D N 2.275 122.772 120.400 0.161 0.000 2.428 214 D HA 0.396 5.036 4.640 -0.000 0.000 0.221 214 D C -1.186 175.238 176.300 0.206 0.000 1.123 214 D CA 0.112 54.175 54.000 0.105 0.000 0.869 214 D CB 0.237 41.081 40.800 0.073 0.000 1.032 214 D HN 0.336 nan 8.370 nan 0.000 0.506 215 Y N 0.926 121.260 120.300 0.055 0.000 2.705 215 Y HA 0.576 5.126 4.550 -0.000 0.000 0.332 215 Y C -1.360 174.577 175.900 0.061 0.000 1.221 215 Y CA -1.453 56.687 58.100 0.066 0.000 1.059 215 Y CB 0.752 39.261 38.460 0.082 0.000 1.298 215 Y HN 0.032 nan 8.280 nan 0.000 0.459 216 I N 2.732 123.386 120.570 0.141 0.000 2.336 216 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 216 I C -1.030 175.177 176.117 0.149 0.000 0.991 216 I CA -0.822 60.498 61.300 0.033 0.000 1.227 216 I CB 1.567 39.601 38.000 0.057 0.000 1.366 216 I HN 0.482 nan 8.210 nan 0.000 0.466 217 L N 7.478 128.716 121.223 0.026 0.000 2.268 217 L HA 0.313 4.652 4.340 -0.000 0.000 0.289 217 L C -0.000 176.963 176.870 0.156 0.000 1.064 217 L CA 0.204 55.157 54.840 0.188 0.000 0.824 217 L CB 0.360 42.489 42.059 0.116 0.000 1.202 217 L HN 0.567 nan 8.230 nan 0.000 0.433 218 E N 3.539 123.843 120.200 0.173 0.000 2.133 218 E HA 0.203 4.553 4.350 -0.000 0.000 0.274 218 E C -0.350 176.291 176.600 0.069 0.000 0.930 218 E CA -0.737 55.720 56.400 0.096 0.000 0.770 218 E CB 0.811 30.548 29.700 0.063 0.000 1.104 218 E HN 0.540 nan 8.360 nan 0.000 0.403 219 Q N 4.204 124.042 119.800 0.063 0.000 2.413 219 Q HA -0.167 4.173 4.340 -0.000 0.000 0.364 219 Q C -1.910 174.104 176.000 0.023 0.000 1.359 219 Q CA 0.632 56.461 55.803 0.044 0.000 1.097 219 Q CB -0.229 28.520 28.738 0.018 0.000 1.286 219 Q HN 0.513 nan 8.270 nan 0.000 0.358 220 P HA -0.086 nan 4.420 nan 0.000 0.218 220 P C 0.004 177.395 177.300 0.152 0.000 1.149 220 P CA 1.031 64.255 63.100 0.207 0.000 0.817 220 P CB 0.309 32.292 31.700 0.471 0.000 0.785 221 C N -1.828 117.540 119.300 0.114 0.000 2.973 221 C HA 0.420 4.880 4.460 -0.000 0.000 0.329 221 C C 2.147 177.166 174.990 0.050 0.000 1.327 221 C CA -0.787 58.286 59.018 0.092 0.000 1.632 221 C CB 1.908 29.707 27.740 0.099 0.000 2.098 221 C HN 0.092 nan 8.230 nan 0.000 0.469 222 R N 0.886 121.412 120.500 0.044 0.000 2.064 222 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 222 R C 1.046 177.366 176.300 0.035 0.000 1.144 222 R CA 1.725 57.842 56.100 0.028 0.000 0.932 222 R CB -0.406 29.909 30.300 0.026 0.000 0.833 222 R HN 0.913 nan 8.270 nan 0.000 0.429 223 S N -1.188 114.540 115.700 0.046 0.000 2.632 223 S HA -0.002 4.468 4.470 -0.000 0.000 0.271 223 S C 0.708 175.371 174.600 0.106 0.000 1.260 223 S CA -0.736 57.506 58.200 0.071 0.000 1.010 223 S CB 0.859 64.095 63.200 0.059 0.000 0.965 223 S HN 0.344 nan 8.310 nan 0.000 0.534 224 Y N 1.698 122.002 120.300 0.008 0.000 2.165 224 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 224 Y C 2.039 177.949 175.900 0.017 0.000 1.155 224 Y CA 2.278 60.386 58.100 0.014 0.000 1.164 224 Y CB -0.635 37.833 38.460 0.013 0.000 0.978 224 Y HN 0.843 nan 8.280 nan 0.000 0.513 225 E N 0.206 120.387 120.200 -0.031 0.000 2.077 225 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 225 E C 2.143 178.678 176.600 -0.108 0.000 0.989 225 E CA 1.638 57.970 56.400 -0.113 0.000 0.800 225 E CB -0.204 29.494 29.700 -0.004 0.000 0.746 225 E HN 0.586 nan 8.360 nan 0.000 0.452 226 E N -0.379 119.794 120.200 -0.045 0.000 2.077 226 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 226 E C 1.960 178.537 176.600 -0.038 0.000 0.989 226 E CA 1.236 57.621 56.400 -0.025 0.000 0.800 226 E CB -0.094 29.614 29.700 0.014 0.000 0.746 226 E HN 0.308 nan 8.360 nan 0.000 0.452 227 C N 0.840 120.106 119.300 -0.056 0.000 2.435 227 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 227 C C 2.508 177.426 174.990 -0.120 0.000 1.321 227 C CA 0.203 59.192 59.018 -0.048 0.000 1.752 227 C CB -0.522 27.210 27.740 -0.014 0.000 1.959 227 C HN 0.436 nan 8.230 nan 0.000 0.500 228 Q N 0.532 120.178 119.800 -0.256 0.000 2.119 228 Q HA -0.182 4.157 4.340 -0.000 0.000 0.201 228 Q C 2.103 178.021 176.000 -0.136 0.000 0.972 228 Q CA 1.200 56.848 55.803 -0.258 0.000 0.847 228 Q CB -0.614 27.876 28.738 -0.412 0.000 0.903 228 Q HN 0.766 nan 8.270 nan 0.000 0.433 229 Q N 0.187 119.922 119.800 -0.108 0.000 2.124 229 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 229 Q C 1.958 177.929 176.000 -0.049 0.000 0.977 229 Q CA 1.233 56.996 55.803 -0.067 0.000 0.850 229 Q CB 0.253 28.959 28.738 -0.052 0.000 0.901 229 Q HN 0.173 nan 8.270 nan 0.000 0.429 230 V N 0.650 120.542 119.914 -0.036 0.000 2.427 230 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 230 V C 2.378 178.460 176.094 -0.019 0.000 1.051 230 V CA 2.002 64.293 62.300 -0.014 0.000 1.048 230 V CB -0.610 31.232 31.823 0.031 0.000 0.666 230 V HN 0.362 nan 8.190 nan 0.000 0.456 231 R N 0.171 120.652 120.500 -0.032 0.000 2.189 231 R HA -0.133 4.207 4.340 -0.000 0.000 0.223 231 R C 2.437 178.717 176.300 -0.033 0.000 1.092 231 R CA 1.084 57.165 56.100 -0.032 0.000 0.989 231 R CB -0.262 30.010 30.300 -0.046 0.000 0.876 231 R HN 0.393 nan 8.270 nan 0.000 0.457 232 R N -0.124 120.353 120.500 -0.039 0.000 2.127 232 R HA -0.119 4.220 4.340 -0.000 0.000 0.238 232 R C 1.393 177.676 176.300 -0.028 0.000 1.134 232 R CA 1.749 57.828 56.100 -0.033 0.000 0.975 232 R CB 0.163 30.441 30.300 -0.036 0.000 0.865 232 R HN 0.178 nan 8.270 nan 0.000 0.447 233 V N -0.429 119.468 119.914 -0.028 0.000 3.048 233 V HA 0.244 4.363 4.120 -0.000 0.000 0.241 233 V C 0.603 176.683 176.094 -0.022 0.000 1.129 233 V CA 0.594 62.878 62.300 -0.026 0.000 1.128 233 V CB 0.465 32.268 31.823 -0.033 0.000 0.849 233 V HN 0.293 nan 8.190 nan 0.000 0.475 234 A N 0.527 123.334 122.820 -0.021 0.000 2.354 234 A HA 0.296 4.616 4.320 -0.000 0.000 0.281 234 A C 0.567 178.132 177.584 -0.032 0.000 1.174 234 A CA -0.062 51.962 52.037 -0.022 0.000 0.828 234 A CB 0.055 19.049 19.000 -0.009 0.000 1.099 234 A HN 0.315 nan 8.150 nan 0.000 0.516 235 D N 1.202 121.577 120.400 -0.041 0.000 2.333 235 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 235 D C 0.433 176.690 176.300 -0.072 0.000 0.984 235 D CA 0.773 54.746 54.000 -0.045 0.000 0.873 235 D CB 0.089 40.869 40.800 -0.034 0.000 0.935 235 D HN 0.697 nan 8.370 nan 0.000 0.521 236 Q N 1.173 120.900 119.800 -0.122 0.000 2.349 236 Q HA 0.142 4.482 4.340 -0.000 0.000 0.287 236 Q C -2.272 173.645 176.000 -0.138 0.000 1.044 236 Q CA -0.702 54.975 55.803 -0.210 0.000 0.918 236 Q CB 0.151 28.624 28.738 -0.441 0.000 1.242 236 Q HN 0.012 nan 8.270 nan 0.000 0.405 237 P HA -0.084 nan 4.420 nan 0.000 0.263 237 P C -0.987 176.286 177.300 -0.045 0.000 1.195 237 P CA 0.453 63.517 63.100 -0.060 0.000 0.762 237 P CB 0.419 32.092 31.700 -0.044 0.000 0.799 238 M N 3.656 123.250 119.600 -0.011 0.000 2.264 238 M HA 0.280 4.760 4.480 -0.000 0.000 0.352 238 M C -0.008 176.313 176.300 0.034 0.000 1.173 238 M CA -0.403 54.908 55.300 0.017 0.000 1.075 238 M CB 0.904 33.521 32.600 0.028 0.000 1.621 238 M HN 0.082 nan 8.290 nan 0.000 0.457 239 K N 5.508 125.935 120.400 0.045 0.000 2.358 239 K HA 0.527 4.847 4.320 -0.000 0.000 0.260 239 K C -1.855 174.780 176.600 0.058 0.000 0.956 239 K CA -0.542 55.772 56.287 0.045 0.000 0.834 239 K CB 1.055 33.572 32.500 0.028 0.000 1.102 239 K HN 0.756 nan 8.250 nan 0.000 0.431 240 L N 3.941 125.205 121.223 0.068 0.000 2.307 240 L HA 0.285 4.625 4.340 -0.000 0.000 0.282 240 L C 0.273 177.174 176.870 0.053 0.000 1.051 240 L CA -0.298 54.589 54.840 0.079 0.000 0.804 240 L CB 1.438 43.572 42.059 0.123 0.000 1.197 240 L HN 0.856 nan 8.230 nan 0.000 0.431 241 D N 0.457 120.879 120.400 0.036 0.000 3.054 241 D HA -0.012 4.628 4.640 -0.000 0.000 0.209 241 D C 1.328 177.615 176.300 -0.022 0.000 1.527 241 D CA 0.274 54.285 54.000 0.018 0.000 1.427 241 D CB 0.340 41.156 40.800 0.026 0.000 1.059 241 D HN 0.482 nan 8.370 nan 0.000 0.243 242 E N -0.025 120.124 120.200 -0.086 0.000 2.268 242 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 242 E C 2.155 178.690 176.600 -0.108 0.000 0.995 242 E CA 0.999 57.292 56.400 -0.179 0.000 0.836 242 E CB -0.324 29.148 29.700 -0.379 0.000 0.763 242 E HN 0.505 nan 8.360 nan 0.000 0.491 243 C N -1.103 118.169 119.300 -0.047 0.000 2.500 243 C HA 0.155 4.615 4.460 -0.000 0.000 0.273 243 C C 1.213 176.184 174.990 -0.032 0.000 1.428 243 C CA -0.757 58.251 59.018 -0.017 0.000 1.766 243 C CB -0.889 26.883 27.740 0.054 0.000 1.817 243 C HN -0.030 nan 8.230 nan 0.000 0.543 244 V N 3.735 123.634 119.914 -0.025 0.000 2.157 244 V HA 0.090 4.209 4.120 -0.000 0.000 0.241 244 V C 1.693 177.765 176.094 -0.037 0.000 1.349 244 V CA 1.367 63.651 62.300 -0.027 0.000 1.319 244 V CB -1.235 30.593 31.823 0.008 0.000 1.421 244 V HN 0.787 nan 8.190 nan 0.000 0.501 245 T N -0.574 113.947 114.554 -0.056 0.000 3.081 245 T HA 0.461 4.811 4.350 -0.000 0.000 0.255 245 T C 0.921 175.575 174.700 -0.077 0.000 1.113 245 T CA 0.559 62.621 62.100 -0.063 0.000 1.082 245 T CB 0.619 69.448 68.868 -0.065 0.000 0.939 245 T HN 0.893 nan 8.240 nan 0.000 0.506 246 G N 0.438 109.187 108.800 -0.085 0.000 2.336 246 G HA2 0.355 4.315 3.960 -0.000 0.000 0.286 246 G HA3 0.355 4.315 3.960 -0.000 0.000 0.286 246 G C -0.303 174.510 174.900 -0.145 0.000 1.269 246 G CA -0.261 44.766 45.100 -0.122 0.000 0.873 246 G HN 0.082 nan 8.290 nan 0.000 0.494 247 L N 0.113 121.192 121.223 -0.240 0.000 2.093 247 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 247 L C 2.485 179.220 176.870 -0.225 0.000 1.085 247 L CA 2.499 57.160 54.840 -0.298 0.000 0.755 247 L CB -0.933 40.901 42.059 -0.376 0.000 0.904 247 L HN 0.688 nan 8.230 nan 0.000 0.435 248 H N -2.397 116.565 119.070 -0.180 0.000 2.389 248 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 248 H C 2.015 177.255 175.328 -0.147 0.000 1.081 248 H CA 1.250 57.204 56.048 -0.157 0.000 1.345 248 H CB 0.083 29.776 29.762 -0.115 0.000 1.393 248 H HN 0.304 nan 8.280 nan 0.000 0.520 249 M N 1.050 120.625 119.600 -0.041 0.000 2.156 249 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 249 M C 2.397 178.620 176.300 -0.129 0.000 1.067 249 M CA 1.458 56.678 55.300 -0.134 0.000 1.131 249 M CB -0.307 32.207 32.600 -0.143 0.000 1.368 249 M HN 0.198 nan 8.290 nan 0.000 0.416 250 A N -0.314 122.472 122.820 -0.057 0.000 1.948 250 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 250 A C 2.081 179.778 177.584 0.187 0.000 1.177 250 A CA 2.171 54.248 52.037 0.065 0.000 0.636 250 A CB -0.883 18.180 19.000 0.106 0.000 0.815 250 A HN 0.721 nan 8.150 nan 0.000 0.449 251 Q N -0.960 118.868 119.800 0.047 0.000 2.079 251 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 251 Q C 2.409 178.464 176.000 0.091 0.000 0.974 251 Q CA 1.501 57.375 55.803 0.118 0.000 0.840 251 Q CB -0.148 28.574 28.738 -0.028 0.000 0.898 251 Q HN 0.631 nan 8.270 nan 0.000 0.430 252 R N 0.194 120.686 120.500 -0.013 0.000 2.081 252 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 252 R C 2.252 178.538 176.300 -0.023 0.000 1.131 252 R CA 1.296 57.365 56.100 -0.052 0.000 0.960 252 R CB -0.316 29.868 30.300 -0.193 0.000 0.856 252 R HN 0.279 nan 8.270 nan 0.000 0.436 253 I N 0.138 120.658 120.570 -0.084 0.000 2.226 253 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 253 I C 2.266 178.440 176.117 0.095 0.000 1.100 253 I CA 1.112 62.432 61.300 0.034 0.000 1.374 253 I CB -0.240 37.766 38.000 0.010 0.000 1.057 253 I HN -0.012 nan 8.210 nan 0.000 0.413 254 V N 0.957 120.929 119.914 0.097 0.000 2.307 254 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 254 V C 2.730 178.863 176.094 0.066 0.000 1.045 254 V CA 1.962 64.302 62.300 0.067 0.000 1.024 254 V CB -0.907 30.953 31.823 0.061 0.000 0.651 254 V HN 0.486 nan 8.190 nan 0.000 0.449 255 A N -0.005 122.868 122.820 0.088 0.000 1.908 255 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 255 A C 1.872 179.500 177.584 0.073 0.000 1.181 255 A CA 2.141 54.222 52.037 0.074 0.000 0.627 255 A CB -0.594 18.450 19.000 0.073 0.000 0.818 255 A HN 0.558 nan 8.150 nan 0.000 0.445 256 D N -0.916 119.546 120.400 0.104 0.000 2.363 256 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 256 D C 0.087 176.439 176.300 0.087 0.000 0.994 256 D CA 0.198 54.265 54.000 0.113 0.000 0.890 256 D CB -0.135 40.783 40.800 0.198 0.000 0.906 256 D HN 0.117 nan 8.370 nan 0.000 0.530 257 R N -0.011 120.535 120.500 0.075 0.000 3.225 257 R HA -0.155 4.185 4.340 -0.000 0.000 0.245 257 R C 1.042 177.386 176.300 0.074 0.000 0.928 257 R CA 0.679 56.813 56.100 0.057 0.000 0.632 257 R CB -2.704 27.616 30.300 0.033 0.000 1.038 257 R HN 0.301 nan 8.270 nan 0.000 0.461 258 G N -1.265 107.609 108.800 0.123 0.000 3.141 258 G HA2 0.437 4.397 3.960 -0.000 0.000 0.218 258 G HA3 0.437 4.397 3.960 -0.000 0.000 0.218 258 G C 0.246 175.229 174.900 0.137 0.000 1.170 258 G CA 0.636 45.828 45.100 0.153 0.000 0.769 258 G HN 0.635 nan 8.290 nan 0.000 0.546 259 A N -0.681 122.202 122.820 0.106 0.000 2.606 259 A HA 0.708 5.027 4.320 -0.000 0.000 0.293 259 A C -0.012 177.605 177.584 0.054 0.000 1.082 259 A CA -0.436 51.650 52.037 0.082 0.000 0.685 259 A CB 1.087 20.149 19.000 0.103 0.000 1.284 259 A HN -0.050 nan 8.150 nan 0.000 0.408 260 E N -0.140 120.084 120.200 0.041 0.000 2.307 260 E HA 0.313 4.663 4.350 -0.000 0.000 0.195 260 E C -0.226 176.397 176.600 0.039 0.000 0.975 260 E CA 0.921 57.341 56.400 0.033 0.000 0.878 260 E CB 0.293 30.003 29.700 0.017 0.000 0.845 260 E HN 0.605 nan 8.360 nan 0.000 0.488 261 I N -0.260 120.333 120.570 0.038 0.000 2.582 261 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 261 I C -0.968 175.174 176.117 0.043 0.000 1.066 261 I CA -0.918 60.404 61.300 0.037 0.000 1.053 261 I CB 2.274 40.286 38.000 0.021 0.000 1.241 261 I HN -0.150 nan 8.210 nan 0.000 0.421 262 C N 4.503 123.828 119.300 0.042 0.000 2.319 262 C HA 0.403 4.863 4.460 -0.000 0.000 0.323 262 C C 0.237 175.256 174.990 0.049 0.000 1.277 262 C CA -0.711 58.336 59.018 0.049 0.000 1.517 262 C CB 0.766 28.537 27.740 0.052 0.000 2.206 262 C HN 0.852 nan 8.230 nan 0.000 0.486 263 C N 6.014 125.345 119.300 0.051 0.000 2.347 263 C HA 0.590 5.050 4.460 -0.000 0.000 0.353 263 C C -0.093 174.951 174.990 0.091 0.000 1.273 263 C CA -0.365 58.690 59.018 0.062 0.000 1.861 263 C CB -1.215 26.555 27.740 0.051 0.000 2.420 263 C HN 0.821 nan 8.230 nan 0.000 0.542 264 L N 7.309 128.615 121.223 0.139 0.000 2.313 264 L HA 0.401 4.740 4.340 -0.000 0.000 0.273 264 L C 0.069 177.084 176.870 0.241 0.000 1.028 264 L CA -0.059 54.908 54.840 0.211 0.000 0.871 264 L CB 0.243 42.505 42.059 0.338 0.000 1.242 264 L HN 0.601 nan 8.230 nan 0.000 0.434 265 K N 3.247 123.733 120.400 0.144 0.000 2.262 265 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 265 K C 1.032 177.665 176.600 0.055 0.000 1.066 265 K CA -0.394 55.969 56.287 0.126 0.000 0.901 265 K CB 2.171 34.748 32.500 0.129 0.000 1.089 265 K HN 0.510 nan 8.250 nan 0.000 0.476 266 I N 1.507 122.075 120.570 -0.003 0.000 2.145 266 I HA -0.431 3.739 4.170 -0.000 0.000 0.244 266 I C 2.309 178.386 176.117 -0.066 0.000 1.075 266 I CA 1.951 63.163 61.300 -0.146 0.000 1.332 266 I CB -0.194 37.683 38.000 -0.204 0.000 1.033 266 I HN 0.647 nan 8.210 nan 0.000 0.410 267 S N -0.135 115.585 115.700 0.033 0.000 2.436 267 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 267 S C 1.765 176.355 174.600 -0.017 0.000 1.014 267 S CA 0.884 59.102 58.200 0.029 0.000 0.950 267 S CB -0.442 62.871 63.200 0.189 0.000 0.784 267 S HN 0.385 nan 8.310 nan 0.000 0.504 268 N N 1.649 120.363 118.700 0.022 0.000 2.309 268 N HA 0.129 4.869 4.740 -0.000 0.000 0.182 268 N C 1.343 176.830 175.510 -0.037 0.000 1.018 268 N CA 0.872 53.917 53.050 -0.009 0.000 0.876 268 N CB -0.535 37.953 38.487 0.003 0.000 0.972 268 N HN 0.489 nan 8.380 nan 0.000 0.434 269 L N -1.506 119.691 121.223 -0.043 0.000 2.509 269 L HA 0.248 4.588 4.340 -0.000 0.000 0.222 269 L C 1.064 177.884 176.870 -0.083 0.000 1.123 269 L CA 0.484 55.286 54.840 -0.064 0.000 0.856 269 L CB -0.047 41.974 42.059 -0.063 0.000 0.985 269 L HN 0.276 nan 8.230 nan 0.000 0.456 270 G N -0.256 108.492 108.800 -0.086 0.000 2.141 270 G HA2 0.069 4.029 3.960 -0.000 0.000 0.195 270 G HA3 0.069 4.029 3.960 -0.000 0.000 0.195 270 G C 0.425 175.275 174.900 -0.084 0.000 1.012 270 G CA -0.172 44.865 45.100 -0.104 0.000 0.696 270 G HN 0.796 nan 8.290 nan 0.000 0.508 271 G N -2.071 106.681 108.800 -0.080 0.000 2.515 271 G HA2 0.240 4.200 3.960 -0.000 0.000 0.686 271 G HA3 0.240 4.200 3.960 -0.000 0.000 0.686 271 G C 0.420 175.252 174.900 -0.114 0.000 1.274 271 G CA -0.095 44.973 45.100 -0.054 0.000 0.874 271 G HN 1.395 nan 8.290 nan 0.000 0.631 272 L N 1.021 122.161 121.223 -0.138 0.000 2.081 272 L HA -0.012 4.327 4.340 -0.000 0.000 0.212 272 L C 2.924 179.667 176.870 -0.212 0.000 1.080 272 L CA 3.319 57.959 54.840 -0.334 0.000 0.754 272 L CB -0.811 40.954 42.059 -0.489 0.000 0.893 272 L HN 0.754 nan 8.230 nan 0.000 0.433 273 S N -0.570 115.209 115.700 0.132 0.000 2.351 273 S HA -0.222 4.247 4.470 -0.000 0.000 0.220 273 S C 1.904 176.562 174.600 0.098 0.000 1.035 273 S CA 1.664 60.034 58.200 0.283 0.000 1.031 273 S CB -0.255 63.160 63.200 0.358 0.000 0.928 273 S HN 0.459 nan 8.310 nan 0.000 0.433 274 K N 1.004 121.419 120.400 0.026 0.000 2.217 274 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 274 K C 2.354 178.927 176.600 -0.045 0.000 1.051 274 K CA 0.852 57.128 56.287 -0.019 0.000 0.952 274 K CB -0.241 32.228 32.500 -0.050 0.000 0.736 274 K HN 0.325 nan 8.250 nan 0.000 0.453 275 A N 1.999 124.743 122.820 -0.126 0.000 1.898 275 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 275 A C 2.149 179.733 177.584 0.000 0.000 1.181 275 A CA 1.192 53.110 52.037 -0.198 0.000 0.620 275 A CB -0.443 18.174 19.000 -0.639 0.000 0.819 275 A HN 0.176 nan 8.150 nan 0.000 0.442 276 R N -0.216 120.276 120.500 -0.013 0.000 2.091 276 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 276 R C 2.276 178.674 176.300 0.165 0.000 1.136 276 R CA 1.699 57.900 56.100 0.169 0.000 0.959 276 R CB -0.300 30.034 30.300 0.057 0.000 0.856 276 R HN 0.528 nan 8.270 nan 0.000 0.437 277 R N -0.819 119.747 120.500 0.110 0.000 2.115 277 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 277 R C 2.189 178.560 176.300 0.119 0.000 1.100 277 R CA 1.663 57.825 56.100 0.103 0.000 0.980 277 R CB -0.178 30.159 30.300 0.062 0.000 0.875 277 R HN 0.252 nan 8.270 nan 0.000 0.445 278 T N 0.755 115.370 114.554 0.103 0.000 2.857 278 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 278 T C 1.783 176.604 174.700 0.201 0.000 1.048 278 T CA 0.702 62.880 62.100 0.129 0.000 1.139 278 T CB -0.063 68.845 68.868 0.066 0.000 0.874 278 T HN 0.178 nan 8.240 nan 0.000 0.455 279 R N 1.301 121.929 120.500 0.212 0.000 2.073 279 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 279 R C 1.647 178.000 176.300 0.089 0.000 1.134 279 R CA 1.833 58.031 56.100 0.163 0.000 0.952 279 R CB -0.555 29.875 30.300 0.217 0.000 0.850 279 R HN 0.273 nan 8.270 nan 0.000 0.433 280 D N -0.177 120.293 120.400 0.116 0.000 2.144 280 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 280 D C 1.563 177.905 176.300 0.070 0.000 0.984 280 D CA 0.899 54.945 54.000 0.076 0.000 0.834 280 D CB -0.386 40.474 40.800 0.100 0.000 0.955 280 D HN 0.206 nan 8.370 nan 0.000 0.465 281 F N 1.031 120.973 119.950 -0.014 0.000 2.102 281 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 281 F C 2.010 177.774 175.800 -0.059 0.000 1.105 281 F CA 1.154 59.138 58.000 -0.027 0.000 1.239 281 F CB -0.272 38.722 39.000 -0.011 0.000 0.991 281 F HN -0.110 nan 8.300 nan 0.000 0.474 282 L N -0.346 120.830 121.223 -0.078 0.000 2.056 282 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 282 L C 2.447 179.117 176.870 -0.333 0.000 1.078 282 L CA 1.189 55.902 54.840 -0.211 0.000 0.749 282 L CB -0.600 41.442 42.059 -0.029 0.000 0.901 282 L HN 0.163 nan 8.230 nan 0.000 0.433 283 I N -0.136 120.252 120.570 -0.303 0.000 2.252 283 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 283 I C 1.922 177.744 176.117 -0.492 0.000 1.102 283 I CA 1.276 62.285 61.300 -0.485 0.000 1.385 283 I CB -0.243 37.576 38.000 -0.302 0.000 1.064 283 I HN 0.207 nan 8.210 nan 0.000 0.414 284 D N 0.483 120.690 120.400 -0.322 0.000 2.263 284 D HA -0.122 4.517 4.640 -0.000 0.000 0.208 284 D C 1.329 177.439 176.300 -0.316 0.000 0.971 284 D CA 0.958 54.799 54.000 -0.265 0.000 0.867 284 D CB -0.288 40.406 40.800 -0.177 0.000 0.929 284 D HN 0.351 nan 8.370 nan 0.000 0.492 285 N N 0.313 118.759 118.700 -0.424 0.000 2.235 285 N HA 0.085 4.824 4.740 -0.000 0.000 0.209 285 N C -0.300 175.022 175.510 -0.315 0.000 1.122 285 N CA -0.060 52.763 53.050 -0.378 0.000 0.845 285 N CB 0.615 38.793 38.487 -0.515 0.000 1.004 285 N HN 0.101 nan 8.380 nan 0.000 0.499 286 R N -0.194 120.039 120.500 -0.445 0.000 3.422 286 R HA -0.191 4.148 4.340 -0.000 0.000 0.267 286 R C -0.294 175.855 176.300 -0.251 0.000 1.074 286 R CA 0.338 56.135 56.100 -0.504 0.000 0.718 286 R CB -1.851 28.379 30.300 -0.118 0.000 1.157 286 R HN 0.173 nan 8.270 nan 0.000 0.440 287 M N 1.160 120.580 119.600 -0.299 0.000 2.113 287 M HA 0.379 4.858 4.480 -0.000 0.000 0.352 287 M C -2.314 173.972 176.300 -0.024 0.000 1.170 287 M CA -2.325 52.916 55.300 -0.098 0.000 1.053 287 M CB 1.051 33.594 32.600 -0.095 0.000 1.601 287 M HN -0.230 nan 8.290 nan 0.000 0.459 288 P HA 0.177 nan 4.420 nan 0.000 0.267 288 P C -1.374 175.974 177.300 0.080 0.000 1.200 288 P CA -0.337 62.880 63.100 0.195 0.000 0.772 288 P CB 0.376 32.164 31.700 0.146 0.000 0.855 289 V N 0.521 120.473 119.914 0.063 0.000 2.962 289 V HA 0.651 4.771 4.120 -0.000 0.000 0.313 289 V C -0.784 175.308 176.094 -0.003 0.000 1.099 289 V CA -0.988 61.323 62.300 0.017 0.000 0.971 289 V CB 2.282 34.095 31.823 -0.017 0.000 1.028 289 V HN 0.150 nan 8.190 nan 0.000 0.430 290 V N 2.662 122.578 119.914 0.004 0.000 2.459 290 V HA 0.827 4.947 4.120 -0.000 0.000 0.295 290 V C 0.592 176.697 176.094 0.019 0.000 1.029 290 V CA 0.100 62.405 62.300 0.008 0.000 0.874 290 V CB 1.531 33.364 31.823 0.017 0.000 0.985 290 V HN 1.385 nan 8.190 nan 0.000 0.438 291 A N 4.616 127.424 122.820 -0.019 0.000 2.249 291 A HA 0.827 5.147 4.320 -0.000 0.000 0.314 291 A C -0.238 177.455 177.584 0.181 0.000 1.290 291 A CA -0.262 51.765 52.037 -0.017 0.000 0.893 291 A CB 0.668 19.450 19.000 -0.364 0.000 1.165 291 A HN 0.895 nan 8.150 nan 0.000 0.530 292 E N 0.680 121.066 120.200 0.310 0.000 2.425 292 E HA 0.474 4.823 4.350 -0.000 0.000 0.272 292 E C -1.785 174.931 176.600 0.195 0.000 1.061 292 E CA -0.597 55.935 56.400 0.221 0.000 0.877 292 E CB 1.819 31.635 29.700 0.193 0.000 1.590 292 E HN 0.644 nan 8.360 nan 0.000 0.462 293 D N -1.587 118.895 120.400 0.137 0.000 2.752 293 D HA 0.243 4.883 4.640 -0.000 0.000 0.313 293 D C 0.468 176.847 176.300 0.132 0.000 1.225 293 D CA 0.222 54.297 54.000 0.126 0.000 0.976 293 D CB 1.515 42.374 40.800 0.099 0.000 1.443 293 D HN 0.333 nan 8.370 nan 0.000 0.515 294 S N -0.437 115.365 115.700 0.169 0.000 2.345 294 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 294 S C 0.894 175.595 174.600 0.168 0.000 1.031 294 S CA 0.449 58.749 58.200 0.166 0.000 0.996 294 S CB 0.473 63.803 63.200 0.218 0.000 0.882 294 S HN 0.612 nan 8.310 nan 0.000 0.445 295 W N -0.559 120.616 121.300 -0.208 0.000 2.929 295 W HA 0.426 5.086 4.660 -0.000 0.000 0.363 295 W C -0.808 175.590 176.519 -0.202 0.000 1.168 295 W CA -0.233 56.940 57.345 -0.287 0.000 1.163 295 W CB 0.844 30.088 29.460 -0.360 0.000 1.455 295 W HN 0.668 nan 8.180 nan 0.000 0.568 296 G N 0.364 108.964 108.800 -0.333 0.000 2.369 296 G HA2 0.387 4.347 3.960 -0.000 0.000 0.307 296 G HA3 0.387 4.347 3.960 -0.000 0.000 0.307 296 G C -0.676 174.097 174.900 -0.212 0.000 1.327 296 G CA -0.160 44.832 45.100 -0.181 0.000 0.963 296 G HN 0.976 nan 8.290 nan 0.000 0.590 297 G N -1.105 107.624 108.800 -0.119 0.000 2.630 297 G HA2 0.507 4.467 3.960 -0.000 0.000 0.223 297 G HA3 0.507 4.467 3.960 -0.000 0.000 0.223 297 G C 0.772 175.624 174.900 -0.080 0.000 1.434 297 G CA 0.767 45.807 45.100 -0.099 0.000 1.057 297 G HN 0.710 nan 8.290 nan 0.000 0.570 298 E N -0.715 119.446 120.200 -0.065 0.000 2.153 298 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 298 E C 2.388 178.970 176.600 -0.030 0.000 0.988 298 E CA 0.687 57.059 56.400 -0.046 0.000 0.811 298 E CB -0.103 29.570 29.700 -0.045 0.000 0.746 298 E HN 0.464 nan 8.360 nan 0.000 0.466 299 I N 0.550 121.094 120.570 -0.043 0.000 2.252 299 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 299 I C 2.325 178.440 176.117 -0.004 0.000 1.102 299 I CA 1.017 62.300 61.300 -0.029 0.000 1.385 299 I CB -0.312 37.653 38.000 -0.058 0.000 1.064 299 I HN 0.104 nan 8.210 nan 0.000 0.414 300 A N 0.082 122.894 122.820 -0.014 0.000 1.930 300 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 300 A C 2.455 180.045 177.584 0.010 0.000 1.175 300 A CA 1.951 53.990 52.037 0.003 0.000 0.627 300 A CB -0.582 18.410 19.000 -0.013 0.000 0.815 300 A HN 0.375 nan 8.150 nan 0.000 0.443 301 S N -0.172 115.523 115.700 -0.007 0.000 2.428 301 S HA 0.098 4.568 4.470 -0.000 0.000 0.230 301 S C 2.211 176.833 174.600 0.037 0.000 1.014 301 S CA 0.831 59.032 58.200 0.002 0.000 0.957 301 S CB -0.285 62.900 63.200 -0.025 0.000 0.784 301 S HN 0.759 nan 8.310 nan 0.000 0.499 302 A N 1.942 124.798 122.820 0.059 0.000 1.877 302 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 302 A C 2.385 180.111 177.584 0.236 0.000 1.186 302 A CA 1.639 53.754 52.037 0.130 0.000 0.620 302 A CB -1.188 17.898 19.000 0.143 0.000 0.822 302 A HN 0.501 nan 8.150 nan 0.000 0.443 303 A N -0.526 122.391 122.820 0.160 0.000 1.883 303 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 303 A C 2.249 179.927 177.584 0.157 0.000 1.186 303 A CA 1.956 54.072 52.037 0.133 0.000 0.624 303 A CB -1.063 17.958 19.000 0.035 0.000 0.822 303 A HN 0.420 nan 8.150 nan 0.000 0.444 304 V N -0.198 119.794 119.914 0.131 0.000 2.287 304 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 304 V C 3.066 179.261 176.094 0.168 0.000 1.053 304 V CA 2.048 64.454 62.300 0.177 0.000 1.027 304 V CB -1.257 30.635 31.823 0.115 0.000 0.646 304 V HN 0.640 nan 8.190 nan 0.000 0.447 305 A N -0.761 122.109 122.820 0.082 0.000 1.902 305 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 305 A C 1.981 179.550 177.584 -0.024 0.000 1.181 305 A CA 2.232 54.258 52.037 -0.019 0.000 0.623 305 A CB -0.832 18.109 19.000 -0.098 0.000 0.818 305 A HN 0.713 nan 8.150 nan 0.000 0.443 306 H N -2.633 116.525 119.070 0.146 0.000 2.423 306 H HA -0.035 4.521 4.556 -0.000 0.000 0.297 306 H C 1.744 177.184 175.328 0.188 0.000 1.075 306 H CA 1.605 57.772 56.048 0.198 0.000 1.342 306 H CB -0.179 29.688 29.762 0.175 0.000 1.395 306 H HN 0.526 nan 8.280 nan 0.000 0.530 307 F N 1.417 121.422 119.950 0.092 0.000 2.075 307 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 307 F C 2.440 178.248 175.800 0.013 0.000 1.113 307 F CA 1.208 59.217 58.000 0.016 0.000 1.218 307 F CB -0.856 38.140 39.000 -0.006 0.000 0.984 307 F HN 0.139 nan 8.300 nan 0.000 0.472 308 A N 0.119 122.910 122.820 -0.049 0.000 1.933 308 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 308 A C 2.383 179.881 177.584 -0.144 0.000 1.175 308 A CA 1.786 53.724 52.037 -0.164 0.000 0.628 308 A CB -1.493 17.447 19.000 -0.099 0.000 0.814 308 A HN 0.463 nan 8.150 nan 0.000 0.444 309 A N 0.022 122.787 122.820 -0.092 0.000 2.066 309 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 309 A C 2.146 179.683 177.584 -0.079 0.000 1.157 309 A CA 1.775 53.724 52.037 -0.146 0.000 0.670 309 A CB -0.568 18.300 19.000 -0.220 0.000 0.804 309 A HN 0.945 nan 8.150 nan 0.000 0.453 310 S N -1.292 114.418 115.700 0.017 0.000 2.577 310 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 310 S C 0.336 174.927 174.600 -0.015 0.000 0.962 310 S CA 0.012 58.248 58.200 0.060 0.000 0.921 310 S CB -0.292 63.000 63.200 0.154 0.000 0.789 310 S HN 0.239 nan 8.310 nan 0.000 0.497 311 T N 4.974 119.470 114.554 -0.096 0.000 2.799 311 T HA 0.434 4.784 4.350 -0.000 0.000 0.286 311 T C -2.896 171.771 174.700 -0.055 0.000 0.973 311 T CA -1.495 60.535 62.100 -0.116 0.000 1.035 311 T CB 1.169 69.901 68.868 -0.226 0.000 0.932 311 T HN 0.054 nan 8.240 nan 0.000 0.469 312 P HA 0.056 nan 4.420 nan 0.000 0.263 312 P C 0.858 178.169 177.300 0.017 0.000 1.195 312 P CA -0.017 63.108 63.100 0.043 0.000 0.762 312 P CB 0.371 32.162 31.700 0.152 0.000 0.799 313 E N 2.972 123.150 120.200 -0.037 0.000 2.265 313 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 313 E C 1.408 177.946 176.600 -0.103 0.000 0.996 313 E CA 0.846 57.202 56.400 -0.074 0.000 0.832 313 E CB -0.440 29.206 29.700 -0.090 0.000 0.756 313 E HN 0.481 nan 8.360 nan 0.000 0.491 314 E N -0.233 119.882 120.200 -0.141 0.000 2.204 314 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 314 E C 0.555 176.847 176.600 -0.514 0.000 0.990 314 E CA 0.837 57.035 56.400 -0.337 0.000 0.821 314 E CB 0.061 29.499 29.700 -0.436 0.000 0.750 314 E HN 0.387 nan 8.360 nan 0.000 0.477 315 F N -0.432 119.483 119.950 -0.059 0.000 2.706 315 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 315 F C 0.153 175.910 175.800 -0.072 0.000 1.096 315 F CA -0.468 57.496 58.000 -0.060 0.000 1.219 315 F CB 0.663 39.627 39.000 -0.060 0.000 1.051 315 F HN -0.078 nan 8.300 nan 0.000 0.568 316 L N 1.319 122.563 121.223 0.035 0.000 2.261 316 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 316 L C 0.872 177.724 176.870 -0.030 0.000 1.059 316 L CA -0.017 54.812 54.840 -0.018 0.000 0.816 316 L CB 0.069 42.089 42.059 -0.066 0.000 1.191 316 L HN -0.036 nan 8.230 nan 0.000 0.431 317 I N 3.318 123.879 120.570 -0.015 0.000 2.162 317 I HA -0.050 4.120 4.170 -0.000 0.000 0.238 317 I C 0.677 176.787 176.117 -0.012 0.000 1.076 317 I CA 1.010 62.299 61.300 -0.017 0.000 1.353 317 I CB -1.262 36.730 38.000 -0.013 0.000 1.063 317 I HN 0.870 nan 8.210 nan 0.000 0.408 318 N N -1.616 117.089 118.700 0.008 0.000 3.308 318 N HA 0.395 5.134 4.740 -0.000 0.000 0.276 318 N C -0.682 174.876 175.510 0.080 0.000 1.533 318 N CA -0.643 52.443 53.050 0.059 0.000 0.878 318 N CB 1.933 40.513 38.487 0.156 0.000 1.566 318 N HN -0.028 nan 8.380 nan 0.000 0.546 319 S N -2.003 113.771 115.700 0.124 0.000 2.819 319 S HA 0.833 5.302 4.470 -0.000 0.000 0.299 319 S C -1.732 172.951 174.600 0.138 0.000 1.192 319 S CA -0.274 58.002 58.200 0.127 0.000 0.847 319 S CB 1.156 64.374 63.200 0.031 0.000 1.224 319 S HN 0.930 nan 8.310 nan 0.000 0.537 320 T N 0.808 115.403 114.554 0.069 0.000 2.853 320 T HA 0.419 4.768 4.350 -0.000 0.000 0.311 320 T C -2.291 172.408 174.700 -0.001 0.000 1.307 320 T CA -0.522 61.562 62.100 -0.026 0.000 1.019 320 T CB 1.227 69.998 68.868 -0.162 0.000 1.264 320 T HN 0.695 nan 8.240 nan 0.000 0.497 321 D N 4.554 124.956 120.400 0.004 0.000 2.563 321 D HA 0.165 4.805 4.640 -0.000 0.000 0.222 321 D C 1.601 177.933 176.300 0.053 0.000 1.145 321 D CA -0.404 53.599 54.000 0.004 0.000 1.001 321 D CB -0.068 40.718 40.800 -0.022 0.000 1.049 321 D HN 0.477 nan 8.370 nan 0.000 0.515 322 L N 0.746 121.964 121.223 -0.008 0.000 2.079 322 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 322 L C 2.625 179.405 176.870 -0.151 0.000 1.081 322 L CA 1.157 55.909 54.840 -0.146 0.000 0.752 322 L CB -0.605 41.283 42.059 -0.285 0.000 0.896 322 L HN 0.363 nan 8.230 nan 0.000 0.433 323 M N -1.032 118.502 119.600 -0.110 0.000 2.358 323 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 323 M C 1.140 177.380 176.300 -0.101 0.000 1.064 323 M CA 1.754 56.989 55.300 -0.108 0.000 1.093 323 M CB -1.246 31.311 32.600 -0.072 0.000 1.401 323 M HN 0.216 nan 8.290 nan 0.000 0.440 324 N N 0.114 118.750 118.700 -0.107 0.000 2.412 324 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 324 N C 0.916 176.278 175.510 -0.247 0.000 1.101 324 N CA 0.635 53.583 53.050 -0.171 0.000 0.881 324 N CB -0.360 38.004 38.487 -0.206 0.000 0.969 324 N HN 0.515 nan 8.380 nan 0.000 0.459 325 Y N 0.500 120.635 120.300 -0.275 0.000 2.546 325 Y HA 0.138 4.687 4.550 -0.000 0.000 0.287 325 Y C 0.398 176.237 175.900 -0.102 0.000 1.158 325 Y CA 0.209 58.167 58.100 -0.237 0.000 1.307 325 Y CB 0.135 38.219 38.460 -0.627 0.000 1.036 325 Y HN -0.025 nan 8.280 nan 0.000 0.532 326 N N -1.059 117.634 118.700 -0.012 0.000 2.335 326 N HA 0.121 4.861 4.740 -0.000 0.000 0.304 326 N C 0.980 176.483 175.510 -0.011 0.000 1.135 326 N CA 0.410 53.478 53.050 0.030 0.000 0.817 326 N CB 1.526 40.017 38.487 0.006 0.000 1.294 326 N HN 0.024 nan 8.380 nan 0.000 0.497 327 T N -2.160 112.401 114.554 0.011 0.000 3.067 327 T HA 0.169 4.519 4.350 -0.000 0.000 0.257 327 T C 0.706 175.404 174.700 -0.003 0.000 1.105 327 T CA 0.584 62.680 62.100 -0.008 0.000 1.104 327 T CB 0.463 69.331 68.868 -0.000 0.000 0.925 327 T HN 0.329 nan 8.240 nan 0.000 0.498 328 R N 0.254 120.757 120.500 0.006 0.000 2.892 328 R HA 0.734 5.074 4.340 -0.000 0.000 0.265 328 R C -0.901 175.391 176.300 -0.015 0.000 1.025 328 R CA -0.729 55.372 56.100 0.001 0.000 0.982 328 R CB 2.036 32.345 30.300 0.016 0.000 1.185 328 R HN 0.047 nan 8.270 nan 0.000 0.484 329 S N -0.486 115.200 115.700 -0.024 0.000 2.621 329 S HA 0.255 4.725 4.470 -0.000 0.000 0.302 329 S C 0.717 175.284 174.600 -0.055 0.000 1.093 329 S CA -0.643 57.532 58.200 -0.043 0.000 1.017 329 S CB 1.868 65.039 63.200 -0.047 0.000 1.077 329 S HN 0.789 nan 8.310 nan 0.000 0.517 330 T N -1.404 113.105 114.554 -0.075 0.000 2.978 330 T HA 0.411 4.761 4.350 -0.000 0.000 0.248 330 T C 0.692 175.298 174.700 -0.157 0.000 1.018 330 T CA 0.167 62.205 62.100 -0.105 0.000 1.026 330 T CB 0.173 68.988 68.868 -0.087 0.000 1.032 330 T HN 0.677 nan 8.240 nan 0.000 0.485 331 G N 1.209 109.933 108.800 -0.128 0.000 2.642 331 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 331 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 331 G C -1.742 173.096 174.900 -0.102 0.000 1.341 331 G CA -0.821 44.194 45.100 -0.143 0.000 0.916 331 G HN 0.159 nan 8.290 nan 0.000 0.474 332 L N 1.705 122.867 121.223 -0.100 0.000 2.257 332 L HA 0.719 5.058 4.340 -0.000 0.000 0.290 332 L C 1.107 177.957 176.870 -0.033 0.000 1.044 332 L CA 0.814 55.620 54.840 -0.057 0.000 0.810 332 L CB -0.136 41.894 42.059 -0.048 0.000 1.193 332 L HN 1.337 nan 8.230 nan 0.000 0.425 333 G N 2.441 111.230 108.800 -0.018 0.000 2.545 333 G HA2 0.381 4.341 3.960 -0.000 0.000 0.211 333 G HA3 0.381 4.341 3.960 -0.000 0.000 0.211 333 G C 0.095 174.998 174.900 0.005 0.000 1.167 333 G CA -0.138 44.963 45.100 0.001 0.000 1.151 333 G HN 1.457 nan 8.290 nan 0.000 0.581 334 G N -0.110 108.705 108.800 0.025 0.000 2.698 334 G HA2 0.366 4.325 3.960 -0.000 0.000 0.225 334 G HA3 0.366 4.325 3.960 -0.000 0.000 0.225 334 G C -2.146 172.772 174.900 0.030 0.000 1.345 334 G CA 0.751 45.870 45.100 0.031 0.000 0.871 334 G HN 1.479 nan 8.290 nan 0.000 0.540 335 P HA 0.473 nan 4.420 nan 0.000 0.274 335 P C 0.197 177.516 177.300 0.031 0.000 1.256 335 P CA 0.556 63.666 63.100 0.017 0.000 0.795 335 P CB 1.010 32.709 31.700 -0.002 0.000 1.038 336 T N -2.756 111.834 114.554 0.060 0.000 2.924 336 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 336 T C -0.056 174.722 174.700 0.130 0.000 1.045 336 T CA -0.834 61.307 62.100 0.068 0.000 1.015 336 T CB 1.331 70.226 68.868 0.044 0.000 1.103 336 T HN 0.432 nan 8.240 nan 0.000 0.496 337 V N -0.092 119.892 119.914 0.116 0.000 2.715 337 V HA 0.856 4.976 4.120 -0.000 0.000 0.310 337 V C -1.266 174.938 176.094 0.183 0.000 1.054 337 V CA -0.816 61.579 62.300 0.158 0.000 0.928 337 V CB 1.399 33.267 31.823 0.076 0.000 1.007 337 V HN 1.336 nan 8.190 nan 0.000 0.437 338 H N 2.615 121.759 119.070 0.123 0.000 3.017 338 H HA 0.426 4.982 4.556 -0.000 0.000 0.340 338 H C -0.272 175.077 175.328 0.035 0.000 1.014 338 H CA 0.047 56.118 56.048 0.038 0.000 1.341 338 H CB 1.522 31.244 29.762 -0.066 0.000 1.739 338 H HN 0.947 nan 8.280 nan 0.000 0.506 339 Q N 3.859 123.392 119.800 -0.444 0.000 2.435 339 Q HA -0.226 4.113 4.340 -0.000 0.000 0.312 339 Q C 0.911 176.725 176.000 -0.311 0.000 1.333 339 Q CA 1.173 56.750 55.803 -0.377 0.000 0.883 339 Q CB -1.430 27.091 28.738 -0.361 0.000 1.170 339 Q HN 1.284 nan 8.270 nan 0.000 0.443 340 G N -0.416 108.091 108.800 -0.488 0.000 2.143 340 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 340 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 340 G C -0.093 174.635 174.900 -0.287 0.000 0.991 340 G CA 0.467 45.151 45.100 -0.692 0.000 0.689 340 G HN 0.379 nan 8.290 nan 0.000 0.522 341 R N -1.105 119.307 120.500 -0.148 0.000 2.686 341 R HA 0.688 5.028 4.340 -0.000 0.000 0.286 341 R C -0.846 175.347 176.300 -0.178 0.000 0.969 341 R CA -1.099 54.893 56.100 -0.181 0.000 0.898 341 R CB 1.970 32.104 30.300 -0.277 0.000 1.183 341 R HN 0.168 nan 8.270 nan 0.000 0.456 342 L N 2.818 123.886 121.223 -0.258 0.000 2.264 342 L HA 0.364 4.704 4.340 -0.000 0.000 0.289 342 L C -1.451 175.233 176.870 -0.310 0.000 1.044 342 L CA -0.159 54.586 54.840 -0.159 0.000 0.807 342 L CB 0.362 42.366 42.059 -0.092 0.000 1.192 342 L HN 0.469 nan 8.230 nan 0.000 0.425 343 Y N 4.464 124.725 120.300 -0.065 0.000 2.331 343 Y HA 0.671 5.221 4.550 -0.000 0.000 0.338 343 Y C 0.707 176.541 175.900 -0.109 0.000 0.976 343 Y CA -0.609 57.433 58.100 -0.096 0.000 1.137 343 Y CB 1.467 39.878 38.460 -0.081 0.000 1.172 343 Y HN 0.773 nan 8.280 nan 0.000 0.478 344 A N 2.209 124.999 122.820 -0.051 0.000 2.366 344 A HA 0.435 4.754 4.320 -0.000 0.000 0.249 344 A C 0.315 177.909 177.584 0.016 0.000 1.084 344 A CA -0.441 51.504 52.037 -0.152 0.000 0.794 344 A CB -0.052 18.756 19.000 -0.320 0.000 1.034 344 A HN 0.791 nan 8.150 nan 0.000 0.491 345 S N 0.237 115.960 115.700 0.037 0.000 2.585 345 S HA 0.269 4.738 4.470 -0.000 0.000 0.273 345 S C -0.267 174.578 174.600 0.409 0.000 1.339 345 S CA -0.204 58.113 58.200 0.196 0.000 1.028 345 S CB 0.944 64.260 63.200 0.194 0.000 0.906 345 S HN 0.585 nan 8.310 nan 0.000 0.528 346 D N 0.507 121.107 120.400 0.334 0.000 2.398 346 D HA 0.123 4.762 4.640 -0.000 0.000 0.210 346 D C 0.590 176.993 176.300 0.171 0.000 1.094 346 D CA 0.309 54.539 54.000 0.383 0.000 0.839 346 D CB 0.246 41.267 40.800 0.369 0.000 0.963 346 D HN 0.778 nan 8.370 nan 0.000 0.506 347 T N -0.242 114.394 114.554 0.137 0.000 2.860 347 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 347 T C -2.608 172.112 174.700 0.032 0.000 1.045 347 T CA -1.577 60.565 62.100 0.071 0.000 1.071 347 T CB 0.976 69.886 68.868 0.070 0.000 0.985 347 T HN -0.239 nan 8.240 nan 0.000 0.537 348 P HA 0.385 nan 4.420 nan 0.000 0.266 348 P C 0.982 178.271 177.300 -0.018 0.000 1.195 348 P CA 1.211 64.293 63.100 -0.030 0.000 0.768 348 P CB -0.014 31.676 31.700 -0.018 0.000 0.838 349 G N 1.677 110.446 108.800 -0.052 0.000 2.584 349 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.229 349 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.229 349 G C 0.559 175.399 174.900 -0.100 0.000 1.320 349 G CA -0.192 44.882 45.100 -0.044 0.000 0.891 349 G HN 0.461 nan 8.290 nan 0.000 0.573 350 L N 1.784 122.979 121.223 -0.048 0.000 2.465 350 L HA 0.294 4.633 4.340 -0.000 0.000 0.224 350 L C 2.412 179.407 176.870 0.209 0.000 1.145 350 L CA 1.266 56.103 54.840 -0.006 0.000 0.834 350 L CB -0.586 41.498 42.059 0.042 0.000 0.944 350 L HN 2.176 nan 8.230 nan 0.000 0.451 351 G N 0.568 109.448 108.800 0.132 0.000 2.176 351 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.252 351 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.252 351 G C -0.200 174.753 174.900 0.089 0.000 1.024 351 G CA 0.381 45.562 45.100 0.134 0.000 0.755 351 G HN 0.215 nan 8.290 nan 0.000 0.507 352 V N 0.333 120.281 119.914 0.057 0.000 2.808 352 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 352 V C 0.169 176.251 176.094 -0.019 0.000 1.099 352 V CA 0.464 62.773 62.300 0.015 0.000 0.920 352 V CB 2.447 34.278 31.823 0.014 0.000 1.014 352 V HN 1.165 nan 8.190 nan 0.000 0.425 353 T N 4.254 118.776 114.554 -0.053 0.000 2.912 353 T HA 0.754 5.104 4.350 -0.000 0.000 0.288 353 T C -3.067 171.495 174.700 -0.231 0.000 1.030 353 T CA -2.443 59.599 62.100 -0.098 0.000 1.020 353 T CB 1.916 70.758 68.868 -0.043 0.000 1.056 353 T HN 0.490 nan 8.240 nan 0.000 0.480 354 P HA 0.211 nan 4.420 nan 0.000 0.271 354 P C -0.572 176.246 177.300 -0.803 0.000 1.220 354 P CA -0.143 62.506 63.100 -0.751 0.000 0.768 354 P CB 0.246 31.173 31.700 -1.288 0.000 0.848 355 D N 2.992 123.090 120.400 -0.503 0.000 2.508 355 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 355 D C 0.469 176.599 176.300 -0.284 0.000 1.171 355 D CA -0.110 53.710 54.000 -0.300 0.000 1.006 355 D CB -0.580 40.120 40.800 -0.166 0.000 1.073 355 D HN 0.141 nan 8.370 nan 0.000 0.513 356 F N 1.705 121.573 119.950 -0.136 0.000 2.216 356 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 356 F C 2.220 177.986 175.800 -0.057 0.000 1.085 356 F CA 0.729 58.640 58.000 -0.149 0.000 1.326 356 F CB -0.575 38.365 39.000 -0.101 0.000 1.027 356 F HN 0.333 nan 8.300 nan 0.000 0.497 357 N N -0.298 118.479 118.700 0.129 0.000 2.142 357 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 357 N C 1.861 177.403 175.510 0.053 0.000 1.023 357 N CA 1.575 54.675 53.050 0.083 0.000 0.852 357 N CB -0.150 38.372 38.487 0.058 0.000 0.998 357 N HN 0.013 nan 8.380 nan 0.000 0.424 358 S N -0.221 115.488 115.700 0.017 0.000 2.371 358 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 358 S C 1.793 176.409 174.600 0.028 0.000 1.029 358 S CA 0.696 58.901 58.200 0.008 0.000 0.978 358 S CB -0.185 63.001 63.200 -0.024 0.000 0.833 358 S HN 0.301 nan 8.310 nan 0.000 0.466 359 L N 0.755 121.988 121.223 0.018 0.000 2.179 359 L HA 0.176 4.515 4.340 -0.000 0.000 0.208 359 L C 1.565 178.554 176.870 0.198 0.000 1.096 359 L CA 0.449 55.335 54.840 0.078 0.000 0.779 359 L CB -1.162 40.865 42.059 -0.052 0.000 0.922 359 L HN 0.498 nan 8.230 nan 0.000 0.443 360 G N -0.165 108.750 108.800 0.192 0.000 2.642 360 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.231 360 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.231 360 G C -0.046 175.025 174.900 0.285 0.000 1.338 360 G CA -0.471 44.745 45.100 0.192 0.000 0.883 360 G HN 0.527 nan 8.290 nan 0.000 0.570 361 A N 1.720 124.639 122.820 0.165 0.000 2.462 361 A HA 0.617 4.936 4.320 -0.000 0.000 0.243 361 A C -1.050 176.538 177.584 0.006 0.000 1.076 361 A CA 0.182 52.277 52.037 0.098 0.000 0.773 361 A CB -0.180 18.835 19.000 0.025 0.000 1.010 361 A HN 0.880 nan 8.150 nan 0.000 0.493 362 P HA 0.112 nan 4.420 nan 0.000 0.271 362 P C 1.004 178.124 177.300 -0.300 0.000 1.216 362 P CA -0.040 62.701 63.100 -0.597 0.000 0.771 362 P CB 0.867 32.078 31.700 -0.815 0.000 0.864 363 V N 0.018 119.790 119.914 -0.237 0.000 3.041 363 V HA 0.298 4.418 4.120 -0.000 0.000 0.260 363 V C 0.706 176.671 176.094 -0.215 0.000 1.105 363 V CA 1.192 63.403 62.300 -0.148 0.000 1.125 363 V CB -1.083 30.706 31.823 -0.057 0.000 0.730 363 V HN 0.686 nan 8.190 nan 0.000 0.479 364 A N -0.337 122.292 122.820 -0.318 0.000 2.574 364 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 364 A C -1.822 175.381 177.584 -0.635 0.000 1.062 364 A CA -0.249 51.451 52.037 -0.561 0.000 0.686 364 A CB 1.989 20.609 19.000 -0.634 0.000 1.285 364 A HN 0.236 nan 8.150 nan 0.000 0.403 365 D N 1.426 121.331 120.400 -0.825 0.000 2.613 365 D HA 0.404 5.043 4.640 -0.000 0.000 0.230 365 D C -1.486 174.541 176.300 -0.455 0.000 1.365 365 D CA 0.117 53.855 54.000 -0.437 0.000 0.976 365 D CB 0.755 41.396 40.800 -0.266 0.000 1.415 365 D HN 0.512 nan 8.370 nan 0.000 0.589 366 W N 2.789 124.092 121.300 0.005 0.000 2.666 366 W HA 0.786 5.446 4.660 -0.000 0.000 0.334 366 W C -0.135 176.397 176.519 0.021 0.000 1.051 366 W CA -1.048 56.304 57.345 0.013 0.000 1.224 366 W CB 2.022 31.495 29.460 0.022 0.000 1.405 366 W HN 0.440 nan 8.180 nan 0.000 0.513 367 A N 2.151 125.104 122.820 0.221 0.000 2.583 367 A HA 0.847 5.167 4.320 -0.000 0.000 0.289 367 A C -0.694 176.952 177.584 0.104 0.000 1.151 367 A CA -0.642 51.478 52.037 0.137 0.000 0.695 367 A CB 1.494 20.543 19.000 0.081 0.000 1.290 367 A HN 0.981 nan 8.150 nan 0.000 0.419 368 L N 0.000 121.268 121.223 0.074 0.000 2.949 368 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 368 L CA 0.000 54.871 54.840 0.052 0.000 0.813 368 L CB 0.000 42.084 42.059 0.041 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502