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 1yxm_1_C DATA FIRST_RESID 5 DATA SEQUENCE AKGRSYLAPG LLQGQVAIVT GGATGIGKAI VKELLELGSN VVIASRKLER DATA SEQUENCE LKSAADELQA NLXXXKQARV IPIQCNIRNE EEVNNLVKST LDTFGKINFL DATA SEQUENCE VNNGXXXXXX XXXXXXXXXW HAVLETNLTG TFYMCKAVYS SWMKEHGGSI DATA SEQUENCE VNIIVPXXXG FPLAVHSGAA RAGVYNLTKS LALEWACSGI RINCVAPGVI DATA SEQUENCE YSQTAVXXXX XXXXXXFEGS FQKIPAKRIG VPEEVSSVVC FLLSPAASFI DATA SEQUENCE TGQSVDVDGG RSLYTHSYEV PDHDNWPKGA GDLSVVKKMK ETFKE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.544 177.584 -0.067 0.000 1.274 5 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 5 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 6 K N 1.087 121.455 120.400 -0.054 0.000 2.380 6 K HA 0.357 4.675 4.320 -0.003 0.000 0.267 6 K C 0.801 177.366 176.600 -0.059 0.000 0.990 6 K CA 0.838 57.087 56.287 -0.064 0.000 0.946 6 K CB 0.506 32.983 32.500 -0.038 0.000 0.937 6 K HN 1.009 nan 8.250 nan 0.000 0.491 7 G N 1.742 110.503 108.800 -0.065 0.000 3.727 7 G HA2 0.327 4.285 3.960 -0.003 0.000 0.301 7 G HA3 0.327 4.285 3.960 -0.003 0.000 0.301 7 G C -0.292 174.542 174.900 -0.110 0.000 1.128 7 G CA -0.527 44.517 45.100 -0.094 0.000 1.545 7 G HN 0.718 nan 8.290 nan 0.000 0.555 8 R N 0.932 121.347 120.500 -0.141 0.000 2.216 8 R HA 0.678 5.016 4.340 -0.003 0.000 0.332 8 R C 0.734 176.897 176.300 -0.228 0.000 1.056 8 R CA 0.008 56.027 56.100 -0.136 0.000 0.901 8 R CB 0.500 30.739 30.300 -0.103 0.000 1.039 8 R HN 0.670 nan 8.270 nan 0.000 0.456 9 S N 1.345 116.952 115.700 -0.155 0.000 2.558 9 S HA -0.001 4.466 4.470 -0.003 0.000 0.287 9 S C 0.601 175.120 174.600 -0.135 0.000 1.321 9 S CA 0.156 58.269 58.200 -0.145 0.000 1.048 9 S CB 0.068 63.243 63.200 -0.041 0.000 0.844 9 S HN 0.646 nan 8.310 nan 0.000 0.512 10 Y N 2.765 123.076 120.300 0.019 0.000 2.529 10 Y HA 0.267 4.815 4.550 -0.004 0.000 0.290 10 Y C 0.670 176.593 175.900 0.038 0.000 1.177 10 Y CA -0.396 57.716 58.100 0.021 0.000 1.305 10 Y CB 0.066 38.534 38.460 0.013 0.000 1.047 10 Y HN 0.357 nan 8.280 nan 0.000 0.522 11 L N -0.329 120.991 121.223 0.162 0.000 2.387 11 L HA 0.577 4.915 4.340 -0.003 0.000 0.266 11 L C 0.503 177.420 176.870 0.078 0.000 1.059 11 L CA -1.357 53.558 54.840 0.126 0.000 0.801 11 L CB 0.659 42.782 42.059 0.108 0.000 1.223 11 L HN -0.073 nan 8.230 nan 0.000 0.456 12 A N 1.698 124.558 122.820 0.066 0.000 2.520 12 A HA 0.347 4.665 4.320 -0.003 0.000 0.245 12 A C -2.259 175.344 177.584 0.031 0.000 1.072 12 A CA -0.900 51.165 52.037 0.046 0.000 0.761 12 A CB -0.744 18.280 19.000 0.040 0.000 1.004 12 A HN 0.403 nan 8.150 nan 0.000 0.499 13 P HA 0.219 nan 4.420 nan 0.000 0.264 13 P C 1.043 178.353 177.300 0.017 0.000 1.183 13 P CA 1.877 64.987 63.100 0.016 0.000 0.763 13 P CB 0.554 32.261 31.700 0.013 0.000 0.807 14 G N 2.454 111.264 108.800 0.016 0.000 2.148 14 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.254 14 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.254 14 G C 0.813 175.728 174.900 0.025 0.000 0.981 14 G CA 0.169 45.280 45.100 0.018 0.000 0.670 14 G HN 0.566 nan 8.290 nan 0.000 0.528 15 L N -0.713 120.526 121.223 0.025 0.000 2.043 15 L HA 0.007 4.345 4.340 -0.003 0.000 0.212 15 L C 2.059 178.958 176.870 0.049 0.000 1.075 15 L CA 2.150 57.007 54.840 0.027 0.000 0.752 15 L CB -0.081 41.987 42.059 0.016 0.000 0.891 15 L HN 0.456 nan 8.230 nan 0.000 0.432 16 L N -0.608 120.652 121.223 0.061 0.000 3.017 16 L HA 0.195 4.533 4.340 -0.003 0.000 0.255 16 L C 0.189 177.109 176.870 0.083 0.000 1.247 16 L CA -0.517 54.397 54.840 0.123 0.000 1.038 16 L CB 0.271 42.426 42.059 0.161 0.000 1.380 16 L HN 0.162 nan 8.230 nan 0.000 0.548 17 Q N 1.316 121.143 119.800 0.045 0.000 2.247 17 Q HA 0.241 4.579 4.340 -0.003 0.000 0.288 17 Q C 1.267 177.271 176.000 0.006 0.000 1.079 17 Q CA 1.545 57.360 55.803 0.021 0.000 0.932 17 Q CB 0.454 29.202 28.738 0.016 0.000 1.133 17 Q HN 0.464 nan 8.270 nan 0.000 0.377 18 G N 2.512 111.303 108.800 -0.016 0.000 2.175 18 G HA2 -0.214 3.743 3.960 -0.003 0.000 0.244 18 G HA3 -0.214 3.743 3.960 -0.003 0.000 0.244 18 G C -0.053 174.794 174.900 -0.089 0.000 0.982 18 G CA 0.055 45.131 45.100 -0.041 0.000 0.641 18 G HN 0.555 nan 8.290 nan 0.000 0.527 19 Q N -0.375 119.371 119.800 -0.090 0.000 2.318 19 Q HA 0.662 4.999 4.340 -0.003 0.000 0.222 19 Q C 0.145 175.990 176.000 -0.258 0.000 1.003 19 Q CA -0.249 55.443 55.803 -0.185 0.000 0.936 19 Q CB 1.916 30.586 28.738 -0.113 0.000 1.204 19 Q HN 0.441 nan 8.270 nan 0.000 0.524 20 V N 0.082 119.775 119.914 -0.367 0.000 2.577 20 V HA 0.717 4.835 4.120 -0.003 0.000 0.303 20 V C -0.805 175.141 176.094 -0.246 0.000 1.042 20 V CA -0.886 61.177 62.300 -0.394 0.000 0.872 20 V CB 1.692 33.238 31.823 -0.462 0.000 0.998 20 V HN 0.822 nan 8.190 nan 0.000 0.423 21 A N 5.359 128.116 122.820 -0.105 0.000 2.365 21 A HA 0.929 5.247 4.320 -0.003 0.000 0.318 21 A C -0.870 176.722 177.584 0.013 0.000 1.091 21 A CA -0.619 51.459 52.037 0.067 0.000 0.763 21 A CB 1.137 20.254 19.000 0.196 0.000 1.248 21 A HN 0.770 nan 8.150 nan 0.000 0.442 22 I N 2.011 122.615 120.570 0.057 0.000 2.354 22 I HA 0.406 4.574 4.170 -0.003 0.000 0.292 22 I C -0.861 175.298 176.117 0.069 0.000 0.989 22 I CA -0.726 60.608 61.300 0.057 0.000 1.188 22 I CB 1.824 39.860 38.000 0.061 0.000 1.342 22 I HN 0.284 nan 8.210 nan 0.000 0.457 23 V N 4.867 124.814 119.914 0.055 0.000 2.407 23 V HA 0.295 4.413 4.120 -0.003 0.000 0.291 23 V C 0.370 176.492 176.094 0.046 0.000 1.018 23 V CA -0.643 61.688 62.300 0.050 0.000 0.842 23 V CB 1.700 33.545 31.823 0.038 0.000 0.996 23 V HN 0.863 nan 8.190 nan 0.000 0.426 24 T N 0.888 115.472 114.554 0.049 0.000 2.882 24 T HA 0.538 4.886 4.350 -0.003 0.000 0.287 24 T C 1.102 175.822 174.700 0.034 0.000 1.014 24 T CA 0.310 62.436 62.100 0.044 0.000 1.049 24 T CB 1.386 70.283 68.868 0.050 0.000 1.001 24 T HN 1.893 nan 8.240 nan 0.000 0.525 25 G N 0.411 109.228 108.800 0.029 0.000 2.390 25 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.299 25 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.299 25 G C 0.866 175.778 174.900 0.019 0.000 1.002 25 G CA 0.238 45.351 45.100 0.021 0.000 0.979 25 G HN 1.442 nan 8.290 nan 0.000 0.513 26 G N -1.021 107.793 108.800 0.022 0.000 2.813 26 G HA2 0.378 4.336 3.960 -0.003 0.000 0.209 26 G HA3 0.378 4.336 3.960 -0.003 0.000 0.209 26 G C 1.557 176.466 174.900 0.015 0.000 1.150 26 G CA 1.405 46.517 45.100 0.020 0.000 0.785 26 G HN 1.337 nan 8.290 nan 0.000 0.535 27 A N 0.081 122.910 122.820 0.014 0.000 2.081 27 A HA 0.358 4.676 4.320 -0.003 0.000 0.214 27 A C 1.630 179.218 177.584 0.006 0.000 1.158 27 A CA 1.440 53.484 52.037 0.011 0.000 0.724 27 A CB -0.140 18.867 19.000 0.012 0.000 0.826 27 A HN 0.465 nan 8.150 nan 0.000 0.463 28 T N -5.063 109.492 114.554 0.003 0.000 2.940 28 T HA 0.561 4.909 4.350 -0.003 0.000 0.288 28 T C 1.081 175.776 174.700 -0.009 0.000 1.045 28 T CA 0.412 62.509 62.100 -0.005 0.000 1.018 28 T CB 1.185 70.049 68.868 -0.006 0.000 1.151 28 T HN 1.685 nan 8.240 nan 0.000 0.529 29 G N 1.489 110.276 108.800 -0.022 0.000 2.684 29 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.332 29 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.332 29 G C 0.949 175.842 174.900 -0.013 0.000 1.306 29 G CA 0.886 45.968 45.100 -0.029 0.000 1.002 29 G HN 0.976 nan 8.290 nan 0.000 0.545 30 I N 1.879 122.446 120.570 -0.005 0.000 2.252 30 I HA -0.011 4.157 4.170 -0.003 0.000 0.245 30 I C 3.136 179.257 176.117 0.007 0.000 1.102 30 I CA 1.772 63.075 61.300 0.004 0.000 1.385 30 I CB -0.717 37.289 38.000 0.010 0.000 1.064 30 I HN 0.608 nan 8.210 nan 0.000 0.414 31 G N 0.649 109.454 108.800 0.008 0.000 2.491 31 G HA2 -0.348 3.609 3.960 -0.003 0.000 0.218 31 G HA3 -0.348 3.609 3.960 -0.003 0.000 0.218 31 G C 1.706 176.611 174.900 0.009 0.000 1.180 31 G CA 1.149 46.256 45.100 0.011 0.000 0.774 31 G HN 0.298 nan 8.290 nan 0.000 0.562 32 K N 0.426 120.829 120.400 0.006 0.000 2.057 32 K HA 0.011 4.329 4.320 -0.003 0.000 0.207 32 K C 2.879 179.481 176.600 0.003 0.000 1.049 32 K CA 1.229 57.519 56.287 0.005 0.000 0.931 32 K CB -0.315 32.186 32.500 0.001 0.000 0.714 32 K HN 0.238 nan 8.250 nan 0.000 0.440 33 A N 1.094 123.915 122.820 0.002 0.000 1.908 33 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 33 A C 2.050 179.636 177.584 0.002 0.000 1.181 33 A CA 1.524 53.563 52.037 0.002 0.000 0.627 33 A CB -0.558 18.445 19.000 0.005 0.000 0.818 33 A HN 0.333 nan 8.150 nan 0.000 0.445 34 I N -0.635 119.938 120.570 0.004 0.000 2.252 34 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 34 I C 2.335 178.451 176.117 -0.002 0.000 1.102 34 I CA 1.023 62.324 61.300 0.001 0.000 1.385 34 I CB -0.295 37.708 38.000 0.004 0.000 1.064 34 I HN 0.151 nan 8.210 nan 0.000 0.414 35 V N 1.016 120.933 119.914 0.004 0.000 2.295 35 V HA -0.323 3.795 4.120 -0.003 0.000 0.246 35 V C 2.534 178.628 176.094 0.000 0.000 1.049 35 V CA 2.066 64.369 62.300 0.005 0.000 1.024 35 V CB -0.706 31.123 31.823 0.011 0.000 0.648 35 V HN 0.420 nan 8.190 nan 0.000 0.447 36 K N 0.198 120.598 120.400 -0.001 0.000 2.032 36 K HA -0.290 4.028 4.320 -0.003 0.000 0.209 36 K C 2.217 178.811 176.600 -0.010 0.000 1.048 36 K CA 2.294 58.578 56.287 -0.005 0.000 0.927 36 K CB -0.187 32.310 32.500 -0.006 0.000 0.712 36 K HN 0.559 nan 8.250 nan 0.000 0.441 37 E N 0.383 120.576 120.200 -0.012 0.000 2.072 37 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 37 E C 2.078 178.669 176.600 -0.015 0.000 0.985 37 E CA 1.086 57.477 56.400 -0.015 0.000 0.801 37 E CB -0.042 29.651 29.700 -0.012 0.000 0.750 37 E HN 0.314 nan 8.360 nan 0.000 0.452 38 L N 0.430 121.644 121.223 -0.016 0.000 2.012 38 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 38 L C 2.549 179.418 176.870 -0.002 0.000 1.073 38 L CA 1.044 55.877 54.840 -0.012 0.000 0.748 38 L CB -0.423 41.632 42.059 -0.006 0.000 0.891 38 L HN 0.260 nan 8.230 nan 0.000 0.431 39 L N -0.577 120.643 121.223 -0.005 0.000 2.046 39 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 39 L C 2.666 179.534 176.870 -0.004 0.000 1.077 39 L CA 1.324 56.160 54.840 -0.005 0.000 0.747 39 L CB -0.519 41.538 42.059 -0.003 0.000 0.896 39 L HN 0.330 nan 8.230 nan 0.000 0.432 40 E N 0.637 120.833 120.200 -0.006 0.000 2.085 40 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 40 E C 2.079 178.677 176.600 -0.004 0.000 0.994 40 E CA 1.114 57.509 56.400 -0.008 0.000 0.801 40 E CB -0.028 29.662 29.700 -0.017 0.000 0.743 40 E HN 0.486 nan 8.360 nan 0.000 0.453 41 L N -0.774 120.448 121.223 -0.001 0.000 2.599 41 L HA 0.135 4.473 4.340 -0.003 0.000 0.230 41 L C 1.419 178.298 176.870 0.016 0.000 1.141 41 L CA 0.530 55.374 54.840 0.007 0.000 0.877 41 L CB 0.302 42.364 42.059 0.005 0.000 1.009 41 L HN 0.431 nan 8.230 nan 0.000 0.447 42 G N -0.919 107.887 108.800 0.010 0.000 2.184 42 G HA2 -0.250 3.707 3.960 -0.003 0.000 0.206 42 G HA3 -0.250 3.707 3.960 -0.003 0.000 0.206 42 G C 0.339 175.240 174.900 0.002 0.000 0.995 42 G CA 0.164 45.269 45.100 0.008 0.000 0.651 42 G HN 0.280 nan 8.290 nan 0.000 0.511 43 S N 0.689 116.395 115.700 0.011 0.000 2.565 43 S HA 0.526 4.994 4.470 -0.003 0.000 0.274 43 S C 0.583 175.134 174.600 -0.082 0.000 1.309 43 S CA -0.516 57.681 58.200 -0.004 0.000 1.043 43 S CB 0.363 63.615 63.200 0.088 0.000 0.939 43 S HN 0.346 nan 8.310 nan 0.000 0.504 44 N N 2.341 120.916 118.700 -0.208 0.000 2.530 44 N HA 0.287 5.025 4.740 -0.003 0.000 0.273 44 N C -1.014 174.286 175.510 -0.351 0.000 1.173 44 N CA -0.078 52.743 53.050 -0.381 0.000 0.967 44 N CB 1.307 39.260 38.487 -0.891 0.000 1.109 44 N HN 0.358 nan 8.380 nan 0.000 0.453 45 V N 1.772 121.554 119.914 -0.220 0.000 2.638 45 V HA 0.270 4.388 4.120 -0.003 0.000 0.306 45 V C -0.049 176.044 176.094 -0.002 0.000 1.052 45 V CA -0.902 61.340 62.300 -0.095 0.000 0.885 45 V CB 2.210 34.020 31.823 -0.021 0.000 0.999 45 V HN 0.278 nan 8.190 nan 0.000 0.424 46 V N 5.873 125.807 119.914 0.033 0.000 2.364 46 V HA 0.450 4.568 4.120 -0.003 0.000 0.272 46 V C 0.026 176.156 176.094 0.060 0.000 1.036 46 V CA -0.265 62.094 62.300 0.098 0.000 0.880 46 V CB 1.327 33.224 31.823 0.123 0.000 0.991 46 V HN 0.646 nan 8.190 nan 0.000 0.460 47 I N 4.537 125.141 120.570 0.056 0.000 2.331 47 I HA 0.689 4.857 4.170 -0.003 0.000 0.292 47 I C 0.424 176.566 176.117 0.042 0.000 0.998 47 I CA -0.213 61.113 61.300 0.043 0.000 1.267 47 I CB 1.448 39.469 38.000 0.035 0.000 1.386 47 I HN 0.642 nan 8.210 nan 0.000 0.476 48 A N 5.028 127.872 122.820 0.039 0.000 2.365 48 A HA 0.884 5.202 4.320 -0.003 0.000 0.318 48 A C -0.302 177.302 177.584 0.032 0.000 1.091 48 A CA -0.366 51.693 52.037 0.037 0.000 0.763 48 A CB 1.666 20.692 19.000 0.043 0.000 1.248 48 A HN 0.795 nan 8.150 nan 0.000 0.442 49 S N 1.105 116.822 115.700 0.029 0.000 2.615 49 S HA 0.454 4.922 4.470 -0.003 0.000 0.268 49 S C 0.463 175.078 174.600 0.024 0.000 1.146 49 S CA -0.333 57.882 58.200 0.026 0.000 0.818 49 S CB 1.010 64.222 63.200 0.021 0.000 1.111 49 S HN 0.842 nan 8.310 nan 0.000 0.465 50 R N 0.395 120.909 120.500 0.023 0.000 2.075 50 R HA 0.190 4.528 4.340 -0.003 0.000 0.226 50 R C 0.679 176.990 176.300 0.019 0.000 1.114 50 R CA 1.526 57.639 56.100 0.023 0.000 0.972 50 R CB -0.512 29.802 30.300 0.023 0.000 0.869 50 R HN 0.828 nan 8.270 nan 0.000 0.437 51 K N 1.596 122.005 120.400 0.016 0.000 2.339 51 K HA 0.339 4.656 4.320 -0.003 0.000 0.264 51 K C -0.354 176.253 176.600 0.013 0.000 0.986 51 K CA -0.458 55.837 56.287 0.014 0.000 0.866 51 K CB 0.688 nan 32.500 nan 0.000 1.103 51 K HN 0.082 nan 8.250 nan 0.000 0.441 52 L N 1.727 122.957 121.223 0.012 0.000 2.474 52 L HA 0.291 4.629 4.340 -0.003 0.000 0.259 52 L C 2.128 179.004 176.870 0.010 0.000 1.232 52 L CA 0.647 55.493 54.840 0.011 0.000 0.821 52 L CB 1.116 43.181 42.059 0.010 0.000 1.108 52 L HN 1.000 nan 8.230 nan 0.000 0.495 53 E N 1.180 121.385 120.200 0.009 0.000 2.250 53 E HA 0.160 4.508 4.350 -0.003 0.000 0.192 53 E C 1.582 178.187 176.600 0.009 0.000 0.986 53 E CA 1.530 57.936 56.400 0.009 0.000 0.849 53 E CB -0.142 29.563 29.700 0.008 0.000 0.797 53 E HN 0.775 nan 8.360 nan 0.000 0.482 54 R N -2.028 118.477 120.500 0.009 0.000 3.951 54 R HA -0.239 4.099 4.340 -0.003 0.000 0.335 54 R C 2.709 179.015 176.300 0.011 0.000 0.258 54 R CA 3.971 60.077 56.100 0.010 0.000 1.115 54 R CB -2.423 nan 30.300 nan 0.000 0.967 54 R HN 1.725 nan 8.270 nan 0.000 0.574 55 L N -0.559 120.672 121.223 0.012 0.000 1.913 55 L HA 0.316 4.654 4.340 -0.003 0.000 0.217 55 L C 3.472 180.350 176.870 0.014 0.000 1.086 55 L CA 4.668 59.516 54.840 0.015 0.000 0.772 55 L CB -2.424 nan 42.059 nan 0.000 0.887 55 L HN 2.359 nan 8.230 nan 0.000 0.432 56 K N 0.339 120.747 120.400 0.013 0.000 2.413 56 K HA -0.464 3.854 4.320 -0.003 0.000 0.205 56 K C 2.595 179.201 176.600 0.011 0.000 0.830 56 K CA 4.474 60.768 56.287 0.011 0.000 0.991 56 K CB -2.427 nan 32.500 nan 0.000 1.171 56 K HN 1.905 nan 8.250 nan 0.000 0.553 57 S N -0.045 115.661 115.700 0.010 0.000 2.419 57 S HA 0.208 4.676 4.470 -0.003 0.000 0.233 57 S C 2.421 177.027 174.600 0.010 0.000 1.016 57 S CA 1.514 59.720 58.200 0.009 0.000 0.974 57 S CB -0.477 62.728 63.200 0.009 0.000 0.786 57 S HN 1.317 nan 8.310 nan 0.000 0.492 58 A N 2.208 125.034 122.820 0.011 0.000 1.898 58 A HA 0.360 4.678 4.320 -0.003 0.000 0.216 58 A C 2.547 180.139 177.584 0.013 0.000 1.181 58 A CA 1.531 53.575 52.037 0.012 0.000 0.620 58 A CB -1.520 17.488 19.000 0.012 0.000 0.819 58 A HN 0.810 nan 8.150 nan 0.000 0.442 59 A N 0.044 122.874 122.820 0.016 0.000 1.849 59 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 59 A C 2.043 179.636 177.584 0.015 0.000 1.202 59 A CA 2.902 54.950 52.037 0.019 0.000 0.629 59 A CB -1.676 17.336 19.000 0.020 0.000 0.834 59 A HN 0.746 nan 8.150 nan 0.000 0.447 60 D N -1.233 119.174 120.400 0.012 0.000 2.133 60 D HA -0.083 4.555 4.640 -0.003 0.000 0.195 60 D C 2.087 178.392 176.300 0.009 0.000 0.997 60 D CA 3.441 57.448 54.000 0.010 0.000 0.840 60 D CB -1.099 39.706 40.800 0.009 0.000 0.947 60 D HN 0.832 nan 8.370 nan 0.000 0.452 61 E N -0.061 120.144 120.200 0.009 0.000 2.049 61 E HA -0.045 4.303 4.350 -0.003 0.000 0.198 61 E C 2.261 178.866 176.600 0.008 0.000 1.007 61 E CA 1.405 57.809 56.400 0.008 0.000 0.809 61 E CB -0.706 28.998 29.700 0.008 0.000 0.749 61 E HN 0.680 nan 8.360 nan 0.000 0.450 62 L N -0.873 120.356 121.223 0.010 0.000 2.049 62 L HA -0.056 4.282 4.340 -0.003 0.000 0.203 62 L C 3.045 179.921 176.870 0.010 0.000 1.074 62 L CA 1.429 56.275 54.840 0.009 0.000 0.749 62 L CB -0.183 41.883 42.059 0.012 0.000 0.907 62 L HN 0.336 nan 8.230 nan 0.000 0.439 63 Q N 0.579 120.388 119.800 0.014 0.000 2.170 63 Q HA -0.172 4.166 4.340 -0.003 0.000 0.203 63 Q C 2.153 178.160 176.000 0.011 0.000 0.976 63 Q CA 1.842 57.655 55.803 0.016 0.000 0.858 63 Q CB -0.247 28.503 28.738 0.019 0.000 0.907 63 Q HN 0.428 nan 8.270 nan 0.000 0.433 64 A N 0.488 123.313 122.820 0.009 0.000 1.948 64 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 64 A C 1.683 179.270 177.584 0.005 0.000 1.177 64 A CA 1.882 53.923 52.037 0.007 0.000 0.636 64 A CB -0.726 18.277 19.000 0.006 0.000 0.815 64 A HN 0.518 nan 8.150 nan 0.000 0.449 65 N N -0.531 118.172 118.700 0.004 0.000 2.515 65 N HA 0.138 4.876 4.740 -0.003 0.000 0.185 65 N C 0.436 175.947 175.510 0.001 0.000 1.109 65 N CA 0.381 53.431 53.050 0.001 0.000 0.903 65 N CB -0.271 38.216 38.487 -0.001 0.000 0.969 65 N HN 0.515 nan 8.380 nan 0.000 0.450 71 Q N 0.034 119.842 119.800 0.013 0.000 2.311 71 Q HA 0.613 4.951 4.340 -0.003 0.000 0.203 71 Q C 1.362 177.378 176.000 0.027 0.000 0.954 71 Q CA 1.623 57.437 55.803 0.019 0.000 0.885 71 Q CB 0.001 nan 28.738 nan 0.000 0.963 71 Q HN 2.206 nan 8.270 nan 0.000 0.471 72 A N -0.008 122.823 122.820 0.018 0.000 2.327 72 A HA 0.741 5.059 4.320 -0.003 0.000 0.283 72 A C 0.398 178.003 177.584 0.035 0.000 1.127 72 A CA 0.284 52.327 52.037 0.010 0.000 0.810 72 A CB 0.264 19.258 19.000 -0.009 0.000 1.066 72 A HN 0.962 nan 8.150 nan 0.000 0.492 73 R N 0.715 121.253 120.500 0.064 0.000 2.854 73 R HA 0.751 5.089 4.340 -0.003 0.000 0.271 73 R C -1.022 175.343 176.300 0.108 0.000 0.996 73 R CA -0.267 55.902 56.100 0.116 0.000 0.961 73 R CB 1.065 31.498 30.300 0.223 0.000 1.182 73 R HN 1.233 nan 8.270 nan 0.000 0.479 74 V N 2.330 122.305 119.914 0.102 0.000 2.448 74 V HA 0.701 4.819 4.120 -0.003 0.000 0.295 74 V C 0.153 176.314 176.094 0.112 0.000 1.025 74 V CA -0.776 61.578 62.300 0.091 0.000 0.859 74 V CB 1.100 32.953 31.823 0.050 0.000 0.988 74 V HN 0.933 nan 8.190 nan 0.000 0.431 75 I N 3.482 124.134 120.570 0.136 0.000 2.533 75 I HA 0.748 4.916 4.170 -0.003 0.000 0.290 75 I C -2.847 173.313 176.117 0.071 0.000 1.056 75 I CA -2.462 58.894 61.300 0.093 0.000 1.057 75 I CB 3.154 41.203 38.000 0.082 0.000 1.240 75 I HN 0.422 nan 8.210 nan 0.000 0.423 76 P HA 0.467 nan 4.420 nan 0.000 0.284 76 P C -1.015 176.302 177.300 0.029 0.000 1.253 76 P CA -0.198 62.923 63.100 0.035 0.000 0.800 76 P CB 1.785 33.500 31.700 0.025 0.000 0.961 77 I N 1.770 122.358 120.570 0.030 0.000 2.512 77 I HA 0.259 4.427 4.170 -0.003 0.000 0.287 77 I C 0.417 176.548 176.117 0.024 0.000 1.069 77 I CA -0.870 60.444 61.300 0.024 0.000 1.056 77 I CB 2.383 40.399 38.000 0.026 0.000 1.229 77 I HN 0.300 nan 8.210 nan 0.000 0.429 78 Q N 4.755 124.566 119.800 0.018 0.000 2.332 78 Q HA 0.349 4.687 4.340 -0.003 0.000 0.263 78 Q C -1.180 174.833 176.000 0.023 0.000 0.979 78 Q CA 0.196 56.011 55.803 0.020 0.000 0.885 78 Q CB 1.396 30.143 28.738 0.016 0.000 1.218 78 Q HN 0.766 nan 8.270 nan 0.000 0.405 79 C N 4.567 123.884 119.300 0.028 0.000 3.050 79 C HA 0.274 4.732 4.460 -0.003 0.000 0.416 79 C C -1.309 173.705 174.990 0.041 0.000 0.994 79 C CA -0.912 58.127 59.018 0.035 0.000 1.222 79 C CB 1.088 28.851 27.740 0.040 0.000 1.612 79 C HN 0.979 nan 8.230 nan 0.000 0.550 80 N N 4.504 123.231 118.700 0.046 0.000 2.645 80 N HA 0.259 4.996 4.740 -0.003 0.000 0.233 80 N C 1.178 176.736 175.510 0.081 0.000 1.058 80 N CA -0.638 52.445 53.050 0.054 0.000 0.942 80 N CB 0.390 38.906 38.487 0.050 0.000 1.210 80 N HN 0.767 nan 8.380 nan 0.000 0.512 81 I N 0.389 121.011 120.570 0.087 0.000 2.800 81 I HA -0.160 4.008 4.170 -0.003 0.000 0.266 81 I C 1.261 177.494 176.117 0.193 0.000 1.249 81 I CA 0.823 62.202 61.300 0.132 0.000 1.458 81 I CB -0.048 38.013 38.000 0.102 0.000 1.093 81 I HN 0.254 nan 8.210 nan 0.000 0.466 82 R N 1.831 122.415 120.500 0.140 0.000 2.285 82 R HA 0.016 4.354 4.340 -0.003 0.000 0.213 82 R C 0.610 177.079 176.300 0.282 0.000 1.068 82 R CA 0.924 57.124 56.100 0.166 0.000 1.004 82 R CB -0.806 29.552 30.300 0.097 0.000 0.873 82 R HN 0.727 nan 8.270 nan 0.000 0.467 83 N N 1.394 120.227 118.700 0.221 0.000 2.443 83 N HA 0.059 4.797 4.740 -0.003 0.000 0.269 83 N C 0.568 176.104 175.510 0.043 0.000 0.985 83 N CA -0.598 52.535 53.050 0.139 0.000 0.921 83 N CB 1.033 39.565 38.487 0.074 0.000 1.195 83 N HN 0.364 nan 8.380 nan 0.000 0.492 84 E N 0.023 120.127 120.200 -0.160 0.000 2.208 84 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 84 E C 1.644 178.134 176.600 -0.183 0.000 0.988 84 E CA 1.496 57.657 56.400 -0.399 0.000 0.828 84 E CB -0.074 29.120 29.700 -0.842 0.000 0.763 84 E HN 0.640 nan 8.360 nan 0.000 0.478 85 E N 2.366 122.503 120.200 -0.104 0.000 2.106 85 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 85 E C 1.765 178.347 176.600 -0.031 0.000 0.984 85 E CA 1.270 57.635 56.400 -0.058 0.000 0.806 85 E CB -0.722 28.957 29.700 -0.035 0.000 0.750 85 E HN 0.577 nan 8.360 nan 0.000 0.458 86 E N 0.214 120.406 120.200 -0.013 0.000 2.051 86 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 86 E C 2.369 178.976 176.600 0.011 0.000 0.991 86 E CA 1.337 57.741 56.400 0.007 0.000 0.799 86 E CB -0.245 29.471 29.700 0.026 0.000 0.748 86 E HN 0.392 nan 8.360 nan 0.000 0.449 87 V N 2.616 122.538 119.914 0.014 0.000 2.287 87 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 87 V C 1.954 178.051 176.094 0.005 0.000 1.053 87 V CA 1.885 64.200 62.300 0.026 0.000 1.027 87 V CB -0.601 31.249 31.823 0.044 0.000 0.646 87 V HN 0.266 nan 8.190 nan 0.000 0.447 88 N N 0.716 119.402 118.700 -0.025 0.000 2.149 88 N HA -0.149 4.589 4.740 -0.003 0.000 0.188 88 N C 1.619 177.124 175.510 -0.008 0.000 1.019 88 N CA 1.454 54.491 53.050 -0.021 0.000 0.857 88 N CB -0.569 37.896 38.487 -0.038 0.000 0.997 88 N HN 0.514 nan 8.380 nan 0.000 0.426 89 N N 1.060 119.756 118.700 -0.007 0.000 2.188 89 N HA -0.083 4.655 4.740 -0.003 0.000 0.184 89 N C 1.828 177.338 175.510 0.001 0.000 1.018 89 N CA 0.243 53.290 53.050 -0.005 0.000 0.858 89 N CB -0.505 37.979 38.487 -0.005 0.000 0.989 89 N HN 0.185 nan 8.380 nan 0.000 0.426 90 L N 1.109 122.338 121.223 0.010 0.000 2.012 90 L HA -0.098 4.240 4.340 -0.003 0.000 0.210 90 L C 1.947 178.828 176.870 0.017 0.000 1.073 90 L CA 1.490 56.341 54.840 0.018 0.000 0.748 90 L CB -0.775 41.303 42.059 0.031 0.000 0.891 90 L HN -0.093 nan 8.230 nan 0.000 0.431 91 V N -0.053 119.872 119.914 0.018 0.000 2.343 91 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 91 V C 2.620 178.714 176.094 -0.001 0.000 1.051 91 V CA 2.065 64.376 62.300 0.017 0.000 1.036 91 V CB -0.759 31.082 31.823 0.030 0.000 0.654 91 V HN 0.477 nan 8.190 nan 0.000 0.451 92 K N 0.524 120.922 120.400 -0.003 0.000 2.032 92 K HA -0.168 4.150 4.320 -0.003 0.000 0.209 92 K C 2.370 178.951 176.600 -0.032 0.000 1.048 92 K CA 1.922 58.200 56.287 -0.014 0.000 0.927 92 K CB -0.428 32.065 32.500 -0.012 0.000 0.712 92 K HN 0.505 nan 8.250 nan 0.000 0.441 93 S N 0.819 116.502 115.700 -0.028 0.000 2.368 93 S HA -0.141 4.327 4.470 -0.003 0.000 0.225 93 S C 2.129 176.696 174.600 -0.055 0.000 1.030 93 S CA 1.838 60.011 58.200 -0.045 0.000 0.999 93 S CB -0.633 62.548 63.200 -0.032 0.000 0.844 93 S HN 0.310 nan 8.310 nan 0.000 0.459 94 T N 3.092 117.639 114.554 -0.013 0.000 2.665 94 T HA -0.035 4.313 4.350 -0.003 0.000 0.268 94 T C 1.745 176.435 174.700 -0.017 0.000 1.035 94 T CA 1.259 63.383 62.100 0.041 0.000 1.151 94 T CB -0.545 68.354 68.868 0.051 0.000 0.862 94 T HN 0.249 nan 8.240 nan 0.000 0.438 95 L N 0.594 121.764 121.223 -0.087 0.000 2.093 95 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 95 L C 2.532 179.314 176.870 -0.147 0.000 1.085 95 L CA 0.958 55.696 54.840 -0.170 0.000 0.755 95 L CB -0.512 41.453 42.059 -0.157 0.000 0.904 95 L HN 0.152 nan 8.230 nan 0.000 0.435 96 D N -0.343 119.987 120.400 -0.115 0.000 2.092 96 D HA -0.165 4.473 4.640 -0.003 0.000 0.193 96 D C 2.147 178.336 176.300 -0.184 0.000 0.994 96 D CA 1.946 55.873 54.000 -0.121 0.000 0.828 96 D CB -0.261 40.480 40.800 -0.099 0.000 0.963 96 D HN 0.236 nan 8.370 nan 0.000 0.450 97 T N -0.036 114.360 114.554 -0.263 0.000 2.643 97 T HA -0.115 4.233 4.350 -0.003 0.000 0.264 97 T C 1.692 176.072 174.700 -0.533 0.000 1.045 97 T CA 1.043 62.843 62.100 -0.500 0.000 1.155 97 T CB -0.303 68.080 68.868 -0.809 0.000 0.863 97 T HN 0.074 nan 8.240 nan 0.000 0.420 98 F N 0.058 119.917 119.950 -0.153 0.000 2.678 98 F HA 0.421 4.946 4.527 -0.003 0.000 0.291 98 F C 2.083 177.735 175.800 -0.245 0.000 1.123 98 F CA 0.085 57.978 58.000 -0.179 0.000 1.395 98 F CB -0.186 38.703 39.000 -0.184 0.000 1.121 98 F HN 0.346 nan 8.300 nan 0.000 0.592 99 G N 0.980 109.684 108.800 -0.161 0.000 2.179 99 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 99 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 99 G C 0.269 174.761 174.900 -0.681 0.000 0.977 99 G CA 0.532 45.454 45.100 -0.297 0.000 0.641 99 G HN 0.529 nan 8.290 nan 0.000 0.533 100 K N -1.116 118.829 120.400 -0.758 0.000 2.579 100 K HA 0.775 5.093 4.320 -0.003 0.000 0.284 100 K C -1.333 174.710 176.600 -0.929 0.000 0.990 100 K CA -1.304 54.166 56.287 -1.362 0.000 0.880 100 K CB 1.474 33.518 32.500 -0.760 0.000 1.488 100 K HN 0.264 nan 8.250 nan 0.000 0.425 101 I N 1.780 121.733 120.570 -1.028 0.000 2.478 101 I HA 0.234 4.402 4.170 -0.003 0.000 0.287 101 I C -0.322 175.679 176.117 -0.194 0.000 1.042 101 I CA -0.746 60.315 61.300 -0.399 0.000 1.067 101 I CB 1.894 39.783 38.000 -0.184 0.000 1.233 101 I HN 0.738 nan 8.210 nan 0.000 0.431 102 N N 4.391 122.891 118.700 -0.334 0.000 2.432 102 N HA 0.283 5.021 4.740 -0.003 0.000 0.174 102 N C -0.697 174.551 175.510 -0.437 0.000 1.037 102 N CA 0.602 53.330 53.050 -0.536 0.000 0.892 102 N CB 0.438 38.242 38.487 -1.138 0.000 1.049 102 N HN 0.341 nan 8.380 nan 0.000 0.442 103 F N 0.183 120.149 119.950 0.028 0.000 2.588 103 F HA 0.537 5.062 4.527 -0.003 0.000 0.310 103 F C -1.030 174.795 175.800 0.042 0.000 1.082 103 F CA -1.334 56.689 58.000 0.038 0.000 0.929 103 F CB 2.028 41.034 39.000 0.011 0.000 1.254 103 F HN -0.245 nan 8.300 nan 0.000 0.455 104 L N 2.986 124.371 121.223 0.269 0.000 2.410 104 L HA 0.776 5.114 4.340 -0.003 0.000 0.270 104 L C -1.545 175.413 176.870 0.148 0.000 0.983 104 L CA -0.649 54.298 54.840 0.178 0.000 0.822 104 L CB 2.080 44.240 42.059 0.169 0.000 1.285 104 L HN 0.393 nan 8.230 nan 0.000 0.409 105 V N 4.914 124.893 119.914 0.109 0.000 2.350 105 V HA 0.485 4.603 4.120 -0.003 0.000 0.285 105 V C -0.417 175.720 176.094 0.072 0.000 1.014 105 V CA -0.749 61.598 62.300 0.078 0.000 0.831 105 V CB 1.345 33.198 31.823 0.050 0.000 1.000 105 V HN 0.711 nan 8.190 nan 0.000 0.433 106 N N 4.033 122.777 118.700 0.074 0.000 2.415 106 N HA 0.206 4.944 4.740 -0.003 0.000 0.246 106 N C 0.370 175.908 175.510 0.047 0.000 1.078 106 N CA 0.076 53.166 53.050 0.065 0.000 0.942 106 N CB 1.166 39.698 38.487 0.074 0.000 1.140 106 N HN 0.712 nan 8.380 nan 0.000 0.501 107 N N 0.719 119.443 118.700 0.039 0.000 2.118 107 N HA 0.113 4.851 4.740 -0.003 0.000 0.226 107 N C 0.522 176.044 175.510 0.020 0.000 1.305 107 N CA -0.395 52.672 53.050 0.028 0.000 0.890 107 N CB 0.557 39.059 38.487 0.027 0.000 1.118 107 N HN 0.477 nan 8.380 nan 0.000 0.511 125 H N 1.809 121.019 119.070 0.233 0.000 2.353 125 H HA -0.059 4.495 4.556 -0.003 0.000 0.298 125 H C 2.383 177.691 175.328 -0.034 0.000 1.103 125 H CA 3.499 59.594 56.048 0.078 0.000 1.293 125 H CB -0.519 29.327 29.762 0.140 0.000 1.372 125 H HN 0.200 nan 8.280 nan 0.000 0.501 126 A N 0.155 123.040 122.820 0.107 0.000 1.917 126 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 126 A C 2.594 180.118 177.584 -0.099 0.000 1.182 126 A CA 2.070 54.114 52.037 0.013 0.000 0.633 126 A CB -0.863 18.148 19.000 0.018 0.000 0.819 126 A HN 0.263 nan 8.150 nan 0.000 0.448 127 V N -0.108 119.686 119.914 -0.200 0.000 2.323 127 V HA -0.150 3.967 4.120 -0.003 0.000 0.244 127 V C 2.488 178.384 176.094 -0.330 0.000 1.041 127 V CA 1.320 63.419 62.300 -0.335 0.000 1.025 127 V CB -0.667 30.783 31.823 -0.622 0.000 0.656 127 V HN 0.470 nan 8.190 nan 0.000 0.451 128 L N -0.088 120.878 121.223 -0.429 0.000 2.046 128 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 128 L C 2.702 179.434 176.870 -0.231 0.000 1.077 128 L CA 1.857 56.456 54.840 -0.402 0.000 0.747 128 L CB -1.276 40.443 42.059 -0.567 0.000 0.896 128 L HN 0.406 nan 8.230 nan 0.000 0.432 129 E N -0.612 119.492 120.200 -0.160 0.000 2.072 129 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 129 E C 2.090 178.634 176.600 -0.093 0.000 0.985 129 E CA 1.443 57.788 56.400 -0.091 0.000 0.801 129 E CB -0.165 29.534 29.700 -0.003 0.000 0.750 129 E HN 0.442 nan 8.360 nan 0.000 0.452 130 T N 1.861 116.364 114.554 -0.085 0.000 2.770 130 T HA -0.048 4.300 4.350 -0.003 0.000 0.263 130 T C 1.610 176.270 174.700 -0.067 0.000 1.039 130 T CA 1.045 63.109 62.100 -0.060 0.000 1.142 130 T CB -0.038 68.795 68.868 -0.058 0.000 0.868 130 T HN 0.108 nan 8.240 nan 0.000 0.435 131 N N 0.536 119.180 118.700 -0.095 0.000 2.305 131 N HA 0.092 4.830 4.740 -0.003 0.000 0.179 131 N C 1.670 177.140 175.510 -0.067 0.000 1.019 131 N CA 0.519 53.523 53.050 -0.075 0.000 0.869 131 N CB -0.146 38.284 38.487 -0.095 0.000 1.000 131 N HN 0.166 nan 8.380 nan 0.000 0.431 132 L N 1.272 122.435 121.223 -0.101 0.000 2.187 132 L HA 0.140 4.478 4.340 -0.003 0.000 0.197 132 L C 2.046 178.864 176.870 -0.088 0.000 1.090 132 L CA 1.731 56.518 54.840 -0.088 0.000 0.781 132 L CB -1.249 40.735 42.059 -0.124 0.000 0.956 132 L HN -0.030 nan 8.230 nan 0.000 0.463 133 T N -0.066 114.394 114.554 -0.156 0.000 2.720 133 T HA -0.123 4.225 4.350 -0.003 0.000 0.268 133 T C 1.720 176.192 174.700 -0.381 0.000 1.037 133 T CA 1.328 63.261 62.100 -0.278 0.000 1.144 133 T CB -1.026 67.640 68.868 -0.337 0.000 0.864 133 T HN 0.560 nan 8.240 nan 0.000 0.444 134 G N 1.273 109.939 108.800 -0.223 0.000 2.491 134 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.218 134 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.218 134 G C 1.736 176.642 174.900 0.009 0.000 1.180 134 G CA 1.613 46.661 45.100 -0.087 0.000 0.774 134 G HN 0.456 nan 8.290 nan 0.000 0.562 135 T N 0.763 115.331 114.554 0.023 0.000 2.720 135 T HA -0.160 4.188 4.350 -0.003 0.000 0.268 135 T C 1.926 176.707 174.700 0.134 0.000 1.037 135 T CA 1.334 63.480 62.100 0.077 0.000 1.144 135 T CB -0.312 68.594 68.868 0.062 0.000 0.864 135 T HN 0.273 nan 8.240 nan 0.000 0.444 136 F N 1.166 121.105 119.950 -0.019 0.000 2.095 136 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 136 F C 1.996 177.915 175.800 0.198 0.000 1.104 136 F CA 1.080 59.104 58.000 0.039 0.000 1.232 136 F CB -0.603 38.376 39.000 -0.035 0.000 0.987 136 F HN 0.128 nan 8.300 nan 0.000 0.475 137 Y N -0.044 120.173 120.300 -0.137 0.000 2.181 137 Y HA -0.238 4.311 4.550 -0.003 0.000 0.288 137 Y C 2.572 178.394 175.900 -0.129 0.000 1.146 137 Y CA 1.183 59.149 58.100 -0.223 0.000 1.164 137 Y CB -1.124 37.318 38.460 -0.030 0.000 0.982 137 Y HN 0.115 nan 8.280 nan 0.000 0.515 138 M N -1.382 118.307 119.600 0.149 0.000 2.099 138 M HA -0.219 4.259 4.480 -0.003 0.000 0.262 138 M C 2.446 178.823 176.300 0.129 0.000 1.067 138 M CA 1.105 56.477 55.300 0.121 0.000 1.124 138 M CB -1.585 31.087 32.600 0.120 0.000 1.353 138 M HN 0.284 nan 8.290 nan 0.000 0.410 139 C N 0.449 119.844 119.300 0.158 0.000 2.393 139 C HA -0.201 4.257 4.460 -0.003 0.000 0.276 139 C C 2.853 178.039 174.990 0.327 0.000 1.215 139 C CA 1.254 60.446 59.018 0.290 0.000 1.743 139 C CB -1.032 26.901 27.740 0.321 0.000 2.044 139 C HN 0.568 nan 8.230 nan 0.000 0.464 140 K N 0.952 121.455 120.400 0.171 0.000 2.063 140 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 140 K C 2.069 178.728 176.600 0.098 0.000 1.048 140 K CA 1.775 58.130 56.287 0.113 0.000 0.928 140 K CB -0.304 32.047 32.500 -0.249 0.000 0.713 140 K HN 0.435 nan 8.250 nan 0.000 0.442 141 A N 0.492 123.343 122.820 0.052 0.000 1.873 141 A HA -0.080 4.238 4.320 -0.003 0.000 0.215 141 A C 2.220 179.848 177.584 0.073 0.000 1.186 141 A CA 1.558 53.622 52.037 0.045 0.000 0.616 141 A CB -0.526 18.492 19.000 0.029 0.000 0.823 141 A HN 0.178 nan 8.150 nan 0.000 0.442 142 V N -1.378 118.598 119.914 0.105 0.000 2.427 142 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 142 V C 2.307 178.456 176.094 0.092 0.000 1.051 142 V CA 1.900 64.272 62.300 0.120 0.000 1.048 142 V CB -1.032 30.877 31.823 0.144 0.000 0.666 142 V HN 0.697 nan 8.190 nan 0.000 0.456 143 Y N 1.396 121.620 120.300 -0.127 0.000 2.114 143 Y HA -0.256 4.292 4.550 -0.003 0.000 0.284 143 Y C 2.791 178.543 175.900 -0.246 0.000 1.143 143 Y CA 2.116 59.986 58.100 -0.383 0.000 1.135 143 Y CB -0.392 37.531 38.460 -0.896 0.000 0.980 143 Y HN 0.182 nan 8.280 nan 0.000 0.499 144 S N -0.561 115.091 115.700 -0.079 0.000 2.368 144 S HA -0.170 4.298 4.470 -0.003 0.000 0.225 144 S C 2.070 176.605 174.600 -0.107 0.000 1.030 144 S CA 1.501 59.630 58.200 -0.118 0.000 0.999 144 S CB -0.396 62.815 63.200 0.018 0.000 0.844 144 S HN 0.516 nan 8.310 nan 0.000 0.459 145 S N -1.149 114.545 115.700 -0.009 0.000 2.446 145 S HA 0.089 4.557 4.470 -0.003 0.000 0.225 145 S C 1.108 175.830 174.600 0.204 0.000 1.016 145 S CA 0.345 58.592 58.200 0.078 0.000 0.943 145 S CB 0.079 63.341 63.200 0.103 0.000 0.786 145 S HN 0.753 nan 8.310 nan 0.000 0.508 146 W N -0.427 120.816 121.300 -0.095 0.000 5.194 146 W HA 0.264 4.922 4.660 -0.004 0.000 0.169 146 W C 1.196 177.703 176.519 -0.020 0.000 1.110 146 W CA -0.077 57.246 57.345 -0.036 0.000 1.861 146 W CB -0.163 29.255 29.460 -0.070 0.000 0.573 146 W HN 0.115 nan 8.180 nan 0.000 1.069 147 M N 1.447 121.017 119.600 -0.049 0.000 2.319 147 M HA -0.128 4.350 4.480 -0.003 0.000 0.265 147 M C 2.001 178.076 176.300 -0.374 0.000 1.068 147 M CA 1.434 56.657 55.300 -0.129 0.000 1.118 147 M CB -0.461 32.159 32.600 0.032 0.000 1.395 147 M HN -0.121 nan 8.290 nan 0.000 0.435 148 K N 0.742 120.691 120.400 -0.753 0.000 2.074 148 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 148 K C 1.528 177.786 176.600 -0.570 0.000 1.048 148 K CA 1.476 57.183 56.287 -0.967 0.000 0.926 148 K CB 0.152 31.801 32.500 -1.419 0.000 0.713 148 K HN 0.289 nan 8.250 nan 0.000 0.444 149 E N -1.004 118.836 120.200 -0.600 0.000 2.276 149 E HA -0.049 4.299 4.350 -0.003 0.000 0.193 149 E C 1.174 177.240 176.600 -0.889 0.000 0.983 149 E CA 0.848 56.818 56.400 -0.716 0.000 0.861 149 E CB 0.263 29.454 29.700 -0.849 0.000 0.817 149 E HN 0.566 nan 8.360 nan 0.000 0.485 150 H N -0.563 118.187 119.070 -0.533 0.000 2.827 150 H HA 0.351 4.905 4.556 -0.004 0.000 0.269 150 H C 0.824 176.034 175.328 -0.196 0.000 1.031 150 H CA 0.369 56.161 56.048 -0.427 0.000 1.202 150 H CB 1.198 30.521 29.762 -0.732 0.000 1.511 150 H HN 0.206 nan 8.280 nan 0.000 0.517 151 G N -0.287 108.466 108.800 -0.078 0.000 2.782 151 G HA2 0.228 4.186 3.960 -0.003 0.000 0.228 151 G HA3 0.228 4.186 3.960 -0.003 0.000 0.228 151 G C 0.113 175.067 174.900 0.090 0.000 1.372 151 G CA -0.287 44.826 45.100 0.022 0.000 0.862 151 G HN 0.957 nan 8.290 nan 0.000 0.547 152 G N -2.128 106.748 108.800 0.127 0.000 2.320 152 G HA2 0.703 4.661 3.960 -0.003 0.000 0.297 152 G HA3 0.703 4.661 3.960 -0.003 0.000 0.297 152 G C -0.794 174.234 174.900 0.214 0.000 1.344 152 G CA 0.747 45.942 45.100 0.159 0.000 0.851 152 G HN 2.133 nan 8.290 nan 0.000 0.567 153 S N -0.973 114.900 115.700 0.289 0.000 2.547 153 S HA 0.790 5.258 4.470 -0.003 0.000 0.281 153 S C -0.828 173.945 174.600 0.288 0.000 1.118 153 S CA -0.658 57.718 58.200 0.293 0.000 0.947 153 S CB 0.929 64.320 63.200 0.319 0.000 1.053 153 S HN 0.643 nan 8.310 nan 0.000 0.482 154 I N 3.708 124.410 120.570 0.221 0.000 2.465 154 I HA 0.536 4.704 4.170 -0.003 0.000 0.291 154 I C -0.982 175.217 176.117 0.137 0.000 1.014 154 I CA -0.966 60.450 61.300 0.194 0.000 1.093 154 I CB 2.168 40.299 38.000 0.218 0.000 1.267 154 I HN 0.284 nan 8.210 nan 0.000 0.431 155 V N 5.301 125.280 119.914 0.108 0.000 2.487 155 V HA 0.390 4.508 4.120 -0.003 0.000 0.298 155 V C -0.410 175.730 176.094 0.076 0.000 1.028 155 V CA -0.832 61.515 62.300 0.080 0.000 0.860 155 V CB 1.816 33.669 31.823 0.050 0.000 0.991 155 V HN 0.628 nan 8.190 nan 0.000 0.427 156 N N 4.747 123.491 118.700 0.073 0.000 2.426 156 N HA 0.453 5.190 4.740 -0.003 0.000 0.275 156 N C -0.746 174.791 175.510 0.044 0.000 1.019 156 N CA -0.533 52.555 53.050 0.063 0.000 0.941 156 N CB 1.975 40.505 38.487 0.072 0.000 1.123 156 N HN 0.419 nan 8.380 nan 0.000 0.486 157 I N 4.434 125.026 120.570 0.035 0.000 2.301 157 I HA 0.277 4.445 4.170 -0.003 0.000 0.292 157 I C 1.185 177.314 176.117 0.019 0.000 1.046 157 I CA -0.359 60.955 61.300 0.022 0.000 1.282 157 I CB -0.394 37.620 38.000 0.022 0.000 1.409 157 I HN 0.485 nan 8.210 nan 0.000 0.484 158 I N 5.998 126.573 120.570 0.009 0.000 4.608 158 I HA 0.856 5.024 4.170 -0.003 0.000 0.200 158 I C -0.148 175.971 176.117 0.003 0.000 1.188 158 I CA -0.757 60.549 61.300 0.009 0.000 1.539 158 I CB 1.586 39.591 38.000 0.007 0.000 1.388 158 I HN 0.260 nan 8.210 nan 0.000 0.463 159 V N -2.974 116.936 119.914 -0.006 0.000 3.188 159 V HA 0.680 4.798 4.120 -0.003 0.000 0.305 159 V C -2.921 173.125 176.094 -0.079 0.000 1.232 159 V CA -1.591 60.687 62.300 -0.037 0.000 1.043 159 V CB 0.705 32.518 31.823 -0.016 0.000 1.068 159 V HN 0.658 nan 8.190 nan 0.000 0.439 165 F N 2.169 122.140 119.950 0.036 0.000 2.584 165 F HA 0.410 4.934 4.527 -0.004 0.000 0.328 165 F C -2.107 173.717 175.800 0.040 0.000 1.407 165 F CA -2.016 56.006 58.000 0.038 0.000 1.145 165 F CB 1.539 40.569 39.000 0.049 0.000 1.440 165 F HN 0.072 nan 8.300 nan 0.000 0.580 166 P HA -0.031 nan 4.420 nan 0.000 0.263 166 P C 0.522 177.957 177.300 0.224 0.000 1.168 166 P CA 0.959 64.174 63.100 0.191 0.000 0.759 166 P CB 0.707 32.483 31.700 0.128 0.000 0.782 167 L N 0.119 121.390 121.223 0.080 0.000 4.800 167 L HA -0.273 4.064 4.340 -0.003 0.000 0.400 167 L C 0.569 177.356 176.870 -0.139 0.000 0.857 167 L CA 1.254 56.099 54.840 0.009 0.000 1.908 167 L CB -1.955 40.148 42.059 0.073 0.000 1.598 167 L HN 0.537 nan 8.230 nan 0.000 0.593 168 A N -0.655 121.957 122.820 -0.346 0.000 3.410 168 A HA 0.639 4.957 4.320 -0.003 0.000 0.276 168 A C 0.768 178.193 177.584 -0.265 0.000 0.995 168 A CA 0.121 51.842 52.037 -0.526 0.000 0.934 168 A CB 0.528 18.703 19.000 -1.376 0.000 1.191 168 A HN -0.045 nan 8.150 nan 0.000 0.511 169 V N 0.880 120.732 119.914 -0.103 0.000 2.469 169 V HA -0.277 3.841 4.120 -0.003 0.000 0.251 169 V C 2.578 178.779 176.094 0.179 0.000 1.064 169 V CA 2.629 64.976 62.300 0.078 0.000 1.066 169 V CB -1.022 30.853 31.823 0.087 0.000 0.667 169 V HN 0.975 nan 8.190 nan 0.000 0.461 170 H N 0.628 119.682 119.070 -0.026 0.000 2.395 170 H HA -0.053 4.501 4.556 -0.003 0.000 0.299 170 H C 2.418 177.525 175.328 -0.370 0.000 1.070 170 H CA 1.451 57.256 56.048 -0.405 0.000 1.356 170 H CB -1.384 28.105 29.762 -0.454 0.000 1.401 170 H HN 0.552 nan 8.280 nan 0.000 0.524 171 S N 0.267 115.933 115.700 -0.057 0.000 2.371 171 S HA -0.008 4.460 4.470 -0.003 0.000 0.224 171 S C 2.500 177.145 174.600 0.075 0.000 1.029 171 S CA 0.578 58.694 58.200 -0.139 0.000 0.978 171 S CB -1.131 61.942 63.200 -0.212 0.000 0.833 171 S HN 0.610 nan 8.310 nan 0.000 0.466 172 G N 1.934 110.862 108.800 0.214 0.000 2.446 172 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.217 172 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.217 172 G C 1.715 176.690 174.900 0.126 0.000 1.168 172 G CA 1.078 46.345 45.100 0.278 0.000 0.771 172 G HN 0.792 nan 8.290 nan 0.000 0.551 173 A N 1.107 123.970 122.820 0.072 0.000 1.908 173 A HA 0.223 4.541 4.320 -0.003 0.000 0.218 173 A C 2.825 180.383 177.584 -0.043 0.000 1.181 173 A CA 2.431 54.484 52.037 0.026 0.000 0.627 173 A CB -0.807 18.212 19.000 0.032 0.000 0.818 173 A HN 0.854 nan 8.150 nan 0.000 0.445 174 A N -0.797 121.955 122.820 -0.114 0.000 1.898 174 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 174 A C 2.180 179.735 177.584 -0.047 0.000 1.181 174 A CA 1.807 53.765 52.037 -0.132 0.000 0.620 174 A CB -0.328 18.558 19.000 -0.190 0.000 0.819 174 A HN 0.373 nan 8.150 nan 0.000 0.442 175 R N -0.276 120.224 120.500 0.001 0.000 2.119 175 R HA 0.212 4.550 4.340 -0.003 0.000 0.222 175 R C 2.312 178.655 176.300 0.071 0.000 1.088 175 R CA 1.170 57.292 56.100 0.037 0.000 0.984 175 R CB -1.186 29.148 30.300 0.056 0.000 0.884 175 R HN 0.471 nan 8.270 nan 0.000 0.447 176 A N 0.125 122.991 122.820 0.077 0.000 1.940 176 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 176 A C 2.320 179.947 177.584 0.071 0.000 1.176 176 A CA 1.840 53.939 52.037 0.104 0.000 0.631 176 A CB -1.213 17.840 19.000 0.087 0.000 0.814 176 A HN 0.397 nan 8.150 nan 0.000 0.446 177 G N -0.681 108.132 108.800 0.022 0.000 2.418 177 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.217 177 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.217 177 G C 1.491 176.386 174.900 -0.008 0.000 1.158 177 G CA 1.226 46.316 45.100 -0.016 0.000 0.771 177 G HN 0.327 nan 8.290 nan 0.000 0.545 178 V N -0.177 119.751 119.914 0.023 0.000 2.358 178 V HA -0.157 3.961 4.120 -0.003 0.000 0.246 178 V C 2.294 178.449 176.094 0.102 0.000 1.047 178 V CA 1.530 63.856 62.300 0.044 0.000 1.035 178 V CB -0.648 31.203 31.823 0.045 0.000 0.658 178 V HN 0.462 nan 8.190 nan 0.000 0.452 179 Y N 1.558 121.845 120.300 -0.022 0.000 2.224 179 Y HA -0.207 4.341 4.550 -0.004 0.000 0.289 179 Y C 2.528 178.408 175.900 -0.033 0.000 1.146 179 Y CA 1.662 59.749 58.100 -0.021 0.000 1.182 179 Y CB -0.663 37.789 38.460 -0.014 0.000 0.983 179 Y HN 0.294 nan 8.280 nan 0.000 0.524 180 N N 0.639 119.246 118.700 -0.154 0.000 2.084 180 N HA -0.207 4.531 4.740 -0.003 0.000 0.190 180 N C 2.199 177.595 175.510 -0.190 0.000 1.030 180 N CA 1.436 54.340 53.050 -0.243 0.000 0.849 180 N CB -0.440 37.958 38.487 -0.149 0.000 1.012 180 N HN 0.557 nan 8.380 nan 0.000 0.423 181 L N 1.165 122.315 121.223 -0.121 0.000 2.081 181 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 181 L C 2.129 178.917 176.870 -0.137 0.000 1.080 181 L CA 1.530 56.297 54.840 -0.122 0.000 0.754 181 L CB -0.728 41.292 42.059 -0.064 0.000 0.893 181 L HN 0.129 nan 8.230 nan 0.000 0.433 182 T N -0.107 114.399 114.554 -0.081 0.000 2.708 182 T HA -0.198 4.150 4.350 -0.003 0.000 0.266 182 T C 1.823 176.460 174.700 -0.104 0.000 1.037 182 T CA 1.855 63.929 62.100 -0.044 0.000 1.146 182 T CB -0.111 68.812 68.868 0.092 0.000 0.865 182 T HN 0.409 nan 8.240 nan 0.000 0.435 183 K N 1.005 121.296 120.400 -0.182 0.000 2.026 183 K HA -0.027 4.291 4.320 -0.003 0.000 0.208 183 K C 2.798 179.291 176.600 -0.179 0.000 1.048 183 K CA 1.452 57.622 56.287 -0.195 0.000 0.929 183 K CB -0.236 32.091 32.500 -0.289 0.000 0.713 183 K HN 0.174 nan 8.250 nan 0.000 0.439 184 S N 1.703 117.281 115.700 -0.203 0.000 2.359 184 S HA -0.099 4.369 4.470 -0.003 0.000 0.224 184 S C 1.999 176.427 174.600 -0.288 0.000 1.035 184 S CA 1.162 59.234 58.200 -0.214 0.000 1.018 184 S CB -0.267 62.806 63.200 -0.213 0.000 0.876 184 S HN 0.193 nan 8.310 nan 0.000 0.448 185 L N 1.022 122.018 121.223 -0.380 0.000 2.156 185 L HA -0.003 4.335 4.340 -0.003 0.000 0.208 185 L C 2.784 179.451 176.870 -0.338 0.000 1.095 185 L CA 0.813 55.275 54.840 -0.631 0.000 0.770 185 L CB -0.746 40.807 42.059 -0.842 0.000 0.914 185 L HN 0.317 nan 8.230 nan 0.000 0.439 186 A N 0.478 123.200 122.820 -0.163 0.000 1.940 186 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 186 A C 2.254 179.819 177.584 -0.030 0.000 1.176 186 A CA 1.600 53.610 52.037 -0.045 0.000 0.631 186 A CB -0.570 18.408 19.000 -0.037 0.000 0.814 186 A HN 0.363 nan 8.150 nan 0.000 0.446 187 L N -1.538 119.639 121.223 -0.077 0.000 2.068 187 L HA -0.097 4.241 4.340 -0.003 0.000 0.204 187 L C 2.657 179.512 176.870 -0.024 0.000 1.076 187 L CA 1.432 56.243 54.840 -0.048 0.000 0.753 187 L CB -0.468 41.550 42.059 -0.070 0.000 0.910 187 L HN 0.448 nan 8.230 nan 0.000 0.439 188 E N -0.608 119.529 120.200 -0.105 0.000 2.106 188 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 188 E C 1.292 178.015 176.600 0.205 0.000 0.984 188 E CA 1.022 57.390 56.400 -0.053 0.000 0.806 188 E CB 0.131 29.669 29.700 -0.270 0.000 0.750 188 E HN 0.447 nan 8.360 nan 0.000 0.458 189 W N -0.645 120.647 121.300 -0.013 0.000 3.123 189 W HA 0.415 5.074 4.660 -0.003 0.000 0.383 189 W C 1.508 178.071 176.519 0.074 0.000 1.102 189 W CA -0.417 56.958 57.345 0.049 0.000 1.865 189 W CB -0.537 28.945 29.460 0.038 0.000 1.111 189 W HN 0.067 nan 8.180 nan 0.000 0.621 190 A N 0.503 123.461 122.820 0.230 0.000 1.908 190 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 190 A C 2.036 179.702 177.584 0.136 0.000 1.181 190 A CA 2.250 54.376 52.037 0.148 0.000 0.627 190 A CB -1.179 17.872 19.000 0.086 0.000 0.818 190 A HN 0.396 nan 8.150 nan 0.000 0.445 191 C N -1.776 117.606 119.300 0.137 0.000 2.466 191 C HA 0.175 4.633 4.460 -0.003 0.000 0.283 191 C C 2.191 177.228 174.990 0.078 0.000 1.472 191 C CA 0.714 59.791 59.018 0.098 0.000 1.765 191 C CB -1.551 26.241 27.740 0.087 0.000 1.724 191 C HN 0.380 nan 8.230 nan 0.000 0.560 192 S N -0.001 115.763 115.700 0.107 0.000 2.556 192 S HA 0.413 4.881 4.470 -0.003 0.000 0.216 192 S C 1.515 176.142 174.600 0.045 0.000 0.970 192 S CA 0.771 58.994 58.200 0.038 0.000 0.912 192 S CB -0.045 63.168 63.200 0.022 0.000 0.790 192 S HN 1.324 nan 8.310 nan 0.000 0.504 193 G N 2.045 110.898 108.800 0.089 0.000 2.198 193 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.257 193 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.257 193 G C -0.091 174.883 174.900 0.124 0.000 1.042 193 G CA -0.120 45.035 45.100 0.093 0.000 0.791 193 G HN 0.519 nan 8.290 nan 0.000 0.502 194 I N 0.562 121.237 120.570 0.176 0.000 2.315 194 I HA 0.374 4.542 4.170 -0.003 0.000 0.291 194 I C 0.975 177.218 176.117 0.210 0.000 1.006 194 I CA -0.681 60.752 61.300 0.222 0.000 1.265 194 I CB 0.902 39.104 38.000 0.336 0.000 1.387 194 I HN 0.052 nan 8.210 nan 0.000 0.475 195 R N 6.719 127.329 120.500 0.182 0.000 2.428 195 R HA 0.697 5.035 4.340 -0.003 0.000 0.294 195 R C -0.748 175.648 176.300 0.161 0.000 1.000 195 R CA -0.722 55.467 56.100 0.147 0.000 0.960 195 R CB 2.155 32.528 30.300 0.123 0.000 1.076 195 R HN 0.581 nan 8.270 nan 0.000 0.475 196 I N 2.241 122.887 120.570 0.127 0.000 2.571 196 I HA 0.349 4.517 4.170 -0.003 0.000 0.289 196 I C -1.455 174.719 176.117 0.096 0.000 1.115 196 I CA -0.574 60.799 61.300 0.122 0.000 1.045 196 I CB 1.632 39.702 38.000 0.116 0.000 1.238 196 I HN 0.657 nan 8.210 nan 0.000 0.424 197 N N 5.613 124.373 118.700 0.101 0.000 2.455 197 N HA 0.545 5.283 4.740 -0.003 0.000 0.278 197 N C -1.735 173.832 175.510 0.094 0.000 1.291 197 N CA -0.377 52.733 53.050 0.100 0.000 0.780 197 N CB 2.360 40.901 38.487 0.091 0.000 1.520 197 N HN 0.444 nan 8.380 nan 0.000 0.486 198 C N 0.748 120.098 119.300 0.084 0.000 2.561 198 C HA 0.668 5.126 4.460 -0.003 0.000 0.319 198 C C -0.040 174.950 174.990 0.001 0.000 1.198 198 C CA -0.513 58.532 59.018 0.045 0.000 1.665 198 C CB 1.549 29.309 27.740 0.033 0.000 2.258 198 C HN 0.376 nan 8.230 nan 0.000 0.493 199 V N 2.381 122.294 119.914 -0.002 0.000 2.540 199 V HA 0.740 4.858 4.120 -0.003 0.000 0.302 199 V C 0.100 176.175 176.094 -0.031 0.000 1.035 199 V CA -0.254 62.037 62.300 -0.015 0.000 0.873 199 V CB 1.706 33.534 31.823 0.008 0.000 0.992 199 V HN 1.023 nan 8.190 nan 0.000 0.428 200 A N 7.104 129.892 122.820 -0.053 0.000 2.508 200 A HA 0.788 5.106 4.320 -0.003 0.000 0.336 200 A C -2.718 174.840 177.584 -0.043 0.000 1.360 200 A CA -1.613 50.389 52.037 -0.059 0.000 0.841 200 A CB 0.429 19.367 19.000 -0.102 0.000 1.136 200 A HN 0.574 nan 8.150 nan 0.000 0.489 201 P HA 0.274 nan 4.420 nan 0.000 0.271 201 P C 0.848 178.135 177.300 -0.022 0.000 1.218 201 P CA 0.350 63.443 63.100 -0.011 0.000 0.780 201 P CB 1.285 32.990 31.700 0.008 0.000 0.901 202 G N 1.275 110.062 108.800 -0.022 0.000 3.137 202 G HA2 0.268 4.226 3.960 -0.003 0.000 0.163 202 G HA3 0.268 4.226 3.960 -0.003 0.000 0.163 202 G C -0.631 174.276 174.900 0.012 0.000 1.602 202 G CA -0.386 44.694 45.100 -0.033 0.000 1.067 202 G HN 0.380 nan 8.290 nan 0.000 0.568 203 V N 1.763 121.696 119.914 0.031 0.000 2.389 203 V HA 0.324 4.442 4.120 -0.003 0.000 0.264 203 V C -0.455 175.710 176.094 0.118 0.000 1.049 203 V CA -0.095 62.279 62.300 0.124 0.000 0.932 203 V CB 0.578 32.490 31.823 0.148 0.000 1.011 203 V HN 0.242 nan 8.190 nan 0.000 0.475 204 I N 5.164 125.815 120.570 0.135 0.000 2.466 204 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 204 I C -0.373 175.688 176.117 -0.093 0.000 1.026 204 I CA -1.042 60.277 61.300 0.031 0.000 1.078 204 I CB 1.669 39.686 38.000 0.027 0.000 1.249 204 I HN 0.597 nan 8.210 nan 0.000 0.429 205 Y N 6.177 126.234 120.300 -0.405 0.000 2.526 205 Y HA 0.273 4.821 4.550 -0.004 0.000 0.330 205 Y C 0.483 176.152 175.900 -0.385 0.000 1.156 205 Y CA 0.039 57.663 58.100 -0.793 0.000 1.419 205 Y CB 0.672 38.785 38.460 -0.578 0.000 1.250 205 Y HN 0.629 nan 8.280 nan 0.000 0.540 206 S N 3.467 118.495 115.700 -1.121 0.000 2.547 206 S HA 0.495 4.963 4.470 -0.003 0.000 0.281 206 S C 0.279 174.394 174.600 -0.809 0.000 1.118 206 S CA -0.202 57.580 58.200 -0.698 0.000 0.947 206 S CB 1.417 64.482 63.200 -0.226 0.000 1.053 206 S HN 0.943 nan 8.310 nan 0.000 0.482 207 Q N 1.914 121.400 119.800 -0.524 0.000 2.084 207 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 207 Q C 2.170 178.098 176.000 -0.121 0.000 0.978 207 Q CA 2.591 58.244 55.803 -0.251 0.000 0.844 207 Q CB -1.817 26.881 28.738 -0.066 0.000 0.898 207 Q HN 0.991 nan 8.270 nan 0.000 0.426 208 T N -0.183 114.313 114.554 -0.097 0.000 2.665 208 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 208 T C 2.092 176.788 174.700 -0.007 0.000 1.035 208 T CA 2.688 64.767 62.100 -0.034 0.000 1.151 208 T CB -0.657 68.197 68.868 -0.024 0.000 0.862 208 T HN 0.793 nan 8.240 nan 0.000 0.438 209 A N 0.661 123.484 122.820 0.005 0.000 1.940 209 A HA 0.142 4.460 4.320 -0.003 0.000 0.219 209 A C 1.576 179.217 177.584 0.095 0.000 1.176 209 A CA 1.109 53.190 52.037 0.073 0.000 0.631 209 A CB -0.717 18.406 19.000 0.206 0.000 0.814 209 A HN 0.443 nan 8.150 nan 0.000 0.446 222 E N 1.280 121.644 120.200 0.274 0.000 2.110 222 E HA -0.014 4.334 4.350 -0.003 0.000 0.193 222 E C 2.165 178.771 176.600 0.011 0.000 0.988 222 E CA 1.623 58.173 56.400 0.250 0.000 0.804 222 E CB -1.301 28.619 29.700 0.366 0.000 0.745 222 E HN 0.435 nan 8.360 nan 0.000 0.458 223 G N 0.752 109.467 108.800 -0.141 0.000 2.464 223 G HA2 -0.104 3.853 3.960 -0.003 0.000 0.217 223 G HA3 -0.104 3.853 3.960 -0.003 0.000 0.217 223 G C 2.111 176.686 174.900 -0.543 0.000 1.138 223 G CA 1.604 46.367 45.100 -0.562 0.000 0.793 223 G HN 0.744 nan 8.290 nan 0.000 0.539 224 S N 1.171 116.743 115.700 -0.213 0.000 2.489 224 S HA -0.050 4.418 4.470 -0.003 0.000 0.228 224 S C 2.069 176.554 174.600 -0.191 0.000 0.995 224 S CA 1.000 59.104 58.200 -0.159 0.000 0.934 224 S CB -0.597 62.608 63.200 0.008 0.000 0.771 224 S HN 0.590 nan 8.310 nan 0.000 0.522 225 F N 2.398 122.249 119.950 -0.164 0.000 2.202 225 F HA -0.045 4.480 4.527 -0.003 0.000 0.301 225 F C 2.135 177.840 175.800 -0.159 0.000 1.082 225 F CA 1.214 59.115 58.000 -0.165 0.000 1.313 225 F CB -1.058 37.836 39.000 -0.177 0.000 1.024 225 F HN 0.159 nan 8.300 nan 0.000 0.495 226 Q N 0.487 119.560 119.800 -1.212 0.000 2.291 226 Q HA -0.076 4.262 4.340 -0.003 0.000 0.205 226 Q C 1.511 177.369 176.000 -0.236 0.000 0.970 226 Q CA 1.406 56.751 55.803 -0.764 0.000 0.876 226 Q CB -0.135 28.104 28.738 -0.833 0.000 0.935 226 Q HN 0.383 nan 8.270 nan 0.000 0.455 227 K N 0.007 120.286 120.400 -0.200 0.000 2.387 227 K HA 0.273 4.591 4.320 -0.003 0.000 0.198 227 K C 0.054 176.734 176.600 0.134 0.000 1.022 227 K CA 0.188 56.450 56.287 -0.041 0.000 1.128 227 K CB 0.215 32.636 32.500 -0.131 0.000 0.853 227 K HN 0.200 nan 8.250 nan 0.000 0.523 228 I N 0.821 121.404 120.570 0.022 0.000 2.466 228 I HA 0.270 4.438 4.170 -0.003 0.000 0.289 228 I C -2.095 173.858 176.117 -0.273 0.000 1.026 228 I CA -2.865 58.374 61.300 -0.102 0.000 1.078 228 I CB 2.626 40.539 38.000 -0.145 0.000 1.249 228 I HN -0.142 nan 8.210 nan 0.000 0.429 229 P HA -0.202 nan 4.420 nan 0.000 0.216 229 P C 1.419 178.525 177.300 -0.324 0.000 1.150 229 P CA 1.194 63.999 63.100 -0.492 0.000 0.843 229 P CB 0.275 31.698 31.700 -0.462 0.000 0.787 230 A N -0.383 122.034 122.820 -0.671 0.000 2.076 230 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 230 A C 0.959 178.287 177.584 -0.426 0.000 1.160 230 A CA 1.231 52.648 52.037 -1.034 0.000 0.653 230 A CB -0.929 17.029 19.000 -1.736 0.000 0.801 230 A HN 0.065 nan 8.150 nan 0.000 0.455 231 K N -1.466 118.753 120.400 -0.302 0.000 3.069 231 K HA -0.208 4.110 4.320 -0.003 0.000 0.267 231 K C -0.053 176.481 176.600 -0.110 0.000 1.082 231 K CA 1.689 57.880 56.287 -0.160 0.000 0.782 231 K CB -2.054 30.242 32.500 -0.340 0.000 1.230 231 K HN 1.012 nan 8.250 nan 0.000 0.488 232 R N -1.148 119.270 120.500 -0.137 0.000 2.663 232 R HA 0.614 4.952 4.340 -0.003 0.000 0.267 232 R C 0.417 176.671 176.300 -0.076 0.000 1.038 232 R CA -1.111 54.941 56.100 -0.080 0.000 0.886 232 R CB 1.050 31.297 30.300 -0.089 0.000 1.249 232 R HN 0.081 nan 8.270 nan 0.000 0.463 233 I N -0.226 120.334 120.570 -0.016 0.000 3.079 233 I HA 0.658 4.826 4.170 -0.003 0.000 0.295 233 I C 0.245 176.343 176.117 -0.030 0.000 1.094 233 I CA -0.546 60.750 61.300 -0.007 0.000 1.295 233 I CB 0.839 38.871 38.000 0.053 0.000 1.443 233 I HN 0.748 nan 8.210 nan 0.000 0.607 234 G N 1.439 110.232 108.800 -0.013 0.000 2.531 234 G HA2 0.587 4.545 3.960 -0.003 0.000 0.313 234 G HA3 0.587 4.545 3.960 -0.003 0.000 0.313 234 G C -0.483 174.424 174.900 0.012 0.000 1.238 234 G CA -0.461 44.644 45.100 0.007 0.000 0.994 234 G HN 0.888 nan 8.290 nan 0.000 0.493 235 V N -2.732 117.201 119.914 0.031 0.000 2.919 235 V HA 0.582 4.700 4.120 -0.003 0.000 0.316 235 V C -2.070 174.045 176.094 0.035 0.000 1.077 235 V CA -2.101 60.223 62.300 0.041 0.000 0.977 235 V CB 2.042 33.892 31.823 0.045 0.000 1.039 235 V HN 0.440 nan 8.190 nan 0.000 0.441 236 P HA -0.087 nan 4.420 nan 0.000 0.218 236 P C 1.115 178.431 177.300 0.026 0.000 1.148 236 P CA 1.328 64.439 63.100 0.018 0.000 0.822 236 P CB 0.222 31.925 31.700 0.005 0.000 0.784 237 E N -0.240 119.979 120.200 0.031 0.000 2.265 237 E HA -0.160 4.188 4.350 -0.003 0.000 0.196 237 E C 1.694 178.332 176.600 0.062 0.000 0.996 237 E CA 0.910 57.331 56.400 0.036 0.000 0.832 237 E CB -0.717 28.998 29.700 0.025 0.000 0.756 237 E HN 0.468 nan 8.360 nan 0.000 0.491 238 E N -0.263 119.976 120.200 0.065 0.000 2.285 238 E HA -0.055 4.293 4.350 -0.003 0.000 0.194 238 E C 1.579 178.213 176.600 0.056 0.000 0.997 238 E CA 0.584 57.029 56.400 0.076 0.000 0.845 238 E CB 0.317 30.064 29.700 0.079 0.000 0.782 238 E HN 0.124 nan 8.360 nan 0.000 0.491 239 V N 0.915 120.855 119.914 0.043 0.000 2.599 239 V HA -0.167 3.951 4.120 -0.003 0.000 0.245 239 V C 2.390 178.505 176.094 0.035 0.000 1.046 239 V CA 1.589 63.908 62.300 0.033 0.000 1.065 239 V CB -0.111 31.727 31.823 0.024 0.000 0.703 239 V HN 0.283 nan 8.190 nan 0.000 0.464 240 S N 1.737 117.458 115.700 0.035 0.000 2.382 240 S HA -0.207 4.261 4.470 -0.003 0.000 0.228 240 S C 2.143 176.770 174.600 0.045 0.000 1.027 240 S CA 1.552 59.770 58.200 0.030 0.000 0.991 240 S CB -0.760 62.451 63.200 0.020 0.000 0.823 240 S HN 0.706 nan 8.310 nan 0.000 0.469 241 S N 1.541 117.283 115.700 0.070 0.000 2.368 241 S HA -0.032 4.436 4.470 -0.003 0.000 0.225 241 S C 1.846 176.510 174.600 0.107 0.000 1.030 241 S CA 0.952 59.214 58.200 0.104 0.000 0.999 241 S CB -1.034 62.262 63.200 0.160 0.000 0.844 241 S HN 0.385 nan 8.310 nan 0.000 0.459 242 V N 1.461 121.418 119.914 0.071 0.000 2.719 242 V HA -0.030 4.088 4.120 -0.003 0.000 0.252 242 V C 2.280 178.443 176.094 0.115 0.000 1.065 242 V CA 1.199 63.545 62.300 0.076 0.000 1.086 242 V CB -0.319 31.511 31.823 0.012 0.000 0.700 242 V HN 0.469 nan 8.190 nan 0.000 0.467 243 V N -0.732 119.221 119.914 0.065 0.000 2.295 243 V HA -0.271 3.846 4.120 -0.003 0.000 0.246 243 V C 2.577 178.673 176.094 0.004 0.000 1.049 243 V CA 2.388 64.709 62.300 0.035 0.000 1.024 243 V CB -0.871 30.960 31.823 0.012 0.000 0.648 243 V HN 0.688 nan 8.190 nan 0.000 0.447 244 C N -0.661 118.643 119.300 0.006 0.000 2.440 244 C HA -0.117 4.341 4.460 -0.003 0.000 0.278 244 C C 2.555 177.528 174.990 -0.028 0.000 1.295 244 C CA 0.837 59.822 59.018 -0.055 0.000 1.738 244 C CB -1.179 26.547 27.740 -0.023 0.000 1.987 244 C HN 0.647 nan 8.230 nan 0.000 0.492 245 F N 1.364 121.282 119.950 -0.054 0.000 2.095 245 F HA -0.145 4.380 4.527 -0.003 0.000 0.298 245 F C 2.108 177.886 175.800 -0.038 0.000 1.104 245 F CA 1.664 59.645 58.000 -0.032 0.000 1.232 245 F CB -0.347 38.650 39.000 -0.005 0.000 0.987 245 F HN 0.096 nan 8.300 nan 0.000 0.475 246 L N -0.357 120.950 121.223 0.140 0.000 2.156 246 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 246 L C 2.342 179.175 176.870 -0.063 0.000 1.095 246 L CA 0.689 55.571 54.840 0.070 0.000 0.770 246 L CB -0.525 41.613 42.059 0.132 0.000 0.914 246 L HN 0.242 nan 8.230 nan 0.000 0.439 247 L N -0.692 120.439 121.223 -0.153 0.000 2.141 247 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 247 L C 1.760 178.458 176.870 -0.287 0.000 1.094 247 L CA 0.317 54.976 54.840 -0.302 0.000 0.763 247 L CB -0.374 41.264 42.059 -0.702 0.000 0.908 247 L HN 0.337 nan 8.230 nan 0.000 0.437 248 S N -0.473 115.053 115.700 -0.290 0.000 2.608 248 S HA 0.144 4.612 4.470 -0.003 0.000 0.261 248 S C -1.657 172.863 174.600 -0.133 0.000 1.314 248 S CA -1.115 56.968 58.200 -0.195 0.000 0.992 248 S CB 0.650 63.704 63.200 -0.242 0.000 0.935 248 S HN -0.096 nan 8.310 nan 0.000 0.564 249 P HA 0.105 nan 4.420 nan 0.000 0.231 249 P C 1.165 178.393 177.300 -0.120 0.000 1.158 249 P CA 1.062 64.138 63.100 -0.041 0.000 0.763 249 P CB -0.350 31.351 31.700 0.002 0.000 0.805 250 A N 0.435 123.093 122.820 -0.271 0.000 2.019 250 A HA 0.028 4.345 4.320 -0.003 0.000 0.219 250 A C 1.985 179.350 177.584 -0.365 0.000 1.164 250 A CA 1.630 53.445 52.037 -0.371 0.000 0.644 250 A CB -1.120 17.456 19.000 -0.706 0.000 0.805 250 A HN 0.235 nan 8.150 nan 0.000 0.449 251 A N 0.136 122.728 122.820 -0.380 0.000 2.577 251 A HA 0.405 4.723 4.320 -0.003 0.000 0.280 251 A C 1.758 179.351 177.584 0.014 0.000 1.331 251 A CA 0.774 52.723 52.037 -0.145 0.000 0.935 251 A CB -0.739 18.167 19.000 -0.157 0.000 1.082 251 A HN 0.771 nan 8.150 nan 0.000 0.525 252 S N -1.021 114.701 115.700 0.036 0.000 2.419 252 S HA -0.124 4.344 4.470 -0.003 0.000 0.235 252 S C 0.960 175.697 174.600 0.228 0.000 1.019 252 S CA 1.181 59.446 58.200 0.109 0.000 0.982 252 S CB -0.436 62.815 63.200 0.085 0.000 0.789 252 S HN 0.456 nan 8.310 nan 0.000 0.490 253 F N 1.666 121.635 119.950 0.032 0.000 2.684 253 F HA 0.551 5.076 4.527 -0.003 0.000 0.298 253 F C -0.226 175.607 175.800 0.055 0.000 1.120 253 F CA -1.993 56.033 58.000 0.043 0.000 1.332 253 F CB 0.135 39.159 39.000 0.040 0.000 0.986 253 F HN 0.076 nan 8.300 nan 0.000 0.524 254 I N 0.471 121.087 120.570 0.077 0.000 2.382 254 I HA 0.335 4.503 4.170 -0.003 0.000 0.286 254 I C 0.020 176.151 176.117 0.024 0.000 1.002 254 I CA -0.294 61.029 61.300 0.038 0.000 1.135 254 I CB 1.689 39.754 38.000 0.108 0.000 1.288 254 I HN -0.142 nan 8.210 nan 0.000 0.448 255 T N 3.214 117.761 114.554 -0.012 0.000 2.894 255 T HA 0.557 4.904 4.350 -0.003 0.000 0.309 255 T C 0.480 175.187 174.700 0.012 0.000 1.208 255 T CA 0.378 62.486 62.100 0.013 0.000 1.016 255 T CB 1.618 70.488 68.868 0.004 0.000 1.192 255 T HN 0.953 nan 8.240 nan 0.000 0.491 256 G N 2.336 111.158 108.800 0.036 0.000 2.155 256 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.257 256 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.257 256 G C 0.018 174.986 174.900 0.114 0.000 0.983 256 G CA 0.376 45.499 45.100 0.038 0.000 0.676 256 G HN 0.726 nan 8.290 nan 0.000 0.528 257 Q N -0.044 119.828 119.800 0.120 0.000 2.205 257 Q HA 0.691 5.029 4.340 -0.003 0.000 0.249 257 Q C -0.160 175.922 176.000 0.135 0.000 0.948 257 Q CA -0.225 55.660 55.803 0.138 0.000 0.895 257 Q CB 1.813 30.599 28.738 0.081 0.000 1.249 257 Q HN 0.264 nan 8.270 nan 0.000 0.458 258 S N 0.265 115.987 115.700 0.037 0.000 2.502 258 S HA 0.598 5.066 4.470 -0.003 0.000 0.304 258 S C -1.104 173.431 174.600 -0.108 0.000 1.097 258 S CA -0.587 57.526 58.200 -0.145 0.000 1.045 258 S CB 0.975 63.804 63.200 -0.618 0.000 1.019 258 S HN 0.294 nan 8.310 nan 0.000 0.481 259 V N 4.704 124.571 119.914 -0.078 0.000 2.409 259 V HA 0.409 4.527 4.120 -0.003 0.000 0.291 259 V C -0.735 175.316 176.094 -0.071 0.000 1.020 259 V CA -0.977 61.286 62.300 -0.061 0.000 0.848 259 V CB 1.697 33.503 31.823 -0.029 0.000 0.990 259 V HN 0.800 nan 8.190 nan 0.000 0.430 260 D N 3.333 123.688 120.400 -0.075 0.000 2.350 260 D HA 0.349 4.987 4.640 -0.003 0.000 0.249 260 D C -0.200 176.078 176.300 -0.036 0.000 1.119 260 D CA 0.033 53.994 54.000 -0.065 0.000 0.886 260 D CB 2.040 42.798 40.800 -0.071 0.000 1.195 260 D HN 0.277 nan 8.370 nan 0.000 0.437 261 V N 3.211 123.108 119.914 -0.028 0.000 2.266 261 V HA 0.172 4.290 4.120 -0.003 0.000 0.266 261 V C -0.050 176.036 176.094 -0.013 0.000 1.036 261 V CA -0.469 61.827 62.300 -0.007 0.000 0.828 261 V CB 0.756 32.581 31.823 0.003 0.000 1.081 261 V HN 0.578 nan 8.190 nan 0.000 0.449 262 D N 1.640 122.025 120.400 -0.025 0.000 2.567 262 D HA 0.125 4.763 4.640 -0.003 0.000 0.268 262 D C 1.228 177.464 176.300 -0.106 0.000 1.448 262 D CA 0.365 54.332 54.000 -0.056 0.000 0.811 262 D CB 0.335 41.098 40.800 -0.062 0.000 1.192 262 D HN 0.615 nan 8.370 nan 0.000 0.488 263 G N 0.739 109.468 108.800 -0.119 0.000 2.321 263 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.287 263 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.287 263 G C 1.286 175.994 174.900 -0.320 0.000 1.018 263 G CA 0.867 45.773 45.100 -0.324 0.000 0.855 263 G HN 1.471 nan 8.290 nan 0.000 0.507 264 G N -1.090 107.626 108.800 -0.140 0.000 2.148 264 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.254 264 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.254 264 G C 1.113 175.966 174.900 -0.078 0.000 0.981 264 G CA 1.277 46.317 45.100 -0.100 0.000 0.670 264 G HN 1.149 nan 8.290 nan 0.000 0.528 265 R N 1.010 121.462 120.500 -0.079 0.000 2.105 265 R HA -0.095 4.243 4.340 -0.003 0.000 0.239 265 R C 2.914 179.220 176.300 0.009 0.000 1.135 265 R CA 2.392 58.480 56.100 -0.020 0.000 0.967 265 R CB -0.324 29.945 30.300 -0.051 0.000 0.861 265 R HN 0.760 nan 8.270 nan 0.000 0.442 266 S N -0.194 115.490 115.700 -0.027 0.000 2.481 266 S HA -0.038 4.430 4.470 -0.003 0.000 0.231 266 S C 1.734 176.337 174.600 0.004 0.000 0.996 266 S CA 0.606 58.788 58.200 -0.030 0.000 0.942 266 S CB -0.071 63.096 63.200 -0.054 0.000 0.768 266 S HN 0.367 nan 8.310 nan 0.000 0.520 267 L N -0.297 120.944 121.223 0.029 0.000 2.567 267 L HA 0.315 4.653 4.340 -0.003 0.000 0.225 267 L C 0.318 177.268 176.870 0.133 0.000 1.119 267 L CA 0.031 54.902 54.840 0.052 0.000 0.871 267 L CB -0.101 41.975 42.059 0.029 0.000 1.036 267 L HN 0.320 nan 8.230 nan 0.000 0.459 268 Y N 2.347 122.625 120.300 -0.036 0.000 2.518 268 Y HA 0.285 4.834 4.550 -0.002 0.000 0.344 268 Y C 0.573 176.445 175.900 -0.047 0.000 0.982 268 Y CA -1.584 56.500 58.100 -0.027 0.000 1.234 268 Y CB 0.095 38.522 38.460 -0.055 0.000 1.114 268 Y HN -0.006 nan 8.280 nan 0.000 0.515 269 T N 0.886 115.436 114.554 -0.007 0.000 2.948 269 T HA 0.264 4.612 4.350 -0.003 0.000 0.285 269 T C 0.974 175.564 174.700 -0.184 0.000 1.019 269 T CA -0.588 61.458 62.100 -0.089 0.000 1.013 269 T CB 0.936 69.823 68.868 0.032 0.000 1.117 269 T HN 0.680 nan 8.240 nan 0.000 0.533 270 H N 0.208 119.195 119.070 -0.138 0.000 2.545 270 H HA 0.027 4.582 4.556 -0.002 0.000 0.282 270 H C 1.945 177.241 175.328 -0.054 0.000 1.020 270 H CA 0.925 56.890 56.048 -0.138 0.000 1.243 270 H CB 0.101 29.802 29.762 -0.103 0.000 1.377 270 H HN 0.549 nan 8.280 nan 0.000 0.581 271 S N -0.009 115.754 115.700 0.104 0.000 2.474 271 S HA -0.089 4.379 4.470 -0.003 0.000 0.235 271 S C 0.157 174.869 174.600 0.187 0.000 0.997 271 S CA 0.609 58.881 58.200 0.120 0.000 0.949 271 S CB -0.069 63.195 63.200 0.107 0.000 0.766 271 S HN 0.377 nan 8.310 nan 0.000 0.517 272 Y N 0.315 120.638 120.300 0.039 0.000 2.562 272 Y HA 0.539 5.086 4.550 -0.004 0.000 0.345 272 Y C -0.799 175.183 175.900 0.138 0.000 1.045 272 Y CA -0.912 57.241 58.100 0.088 0.000 1.028 272 Y CB 0.823 39.355 38.460 0.120 0.000 1.297 272 Y HN -0.117 nan 8.280 nan 0.000 0.463 273 E N 3.109 122.918 120.200 -0.650 0.000 2.224 273 E HA 0.690 5.038 4.350 -0.003 0.000 0.265 273 E C -1.964 174.317 176.600 -0.532 0.000 0.878 273 E CA -0.765 55.430 56.400 -0.342 0.000 0.759 273 E CB 1.739 31.305 29.700 -0.224 0.000 1.164 273 E HN 0.573 nan 8.360 nan 0.000 0.414 274 V N 5.219 125.067 119.914 -0.109 0.000 2.432 274 V HA 0.473 4.591 4.120 -0.003 0.000 0.275 274 V C -1.786 174.314 176.094 0.010 0.000 1.043 274 V CA -1.451 60.799 62.300 -0.083 0.000 0.925 274 V CB 1.303 33.028 31.823 -0.164 0.000 0.985 274 V HN 0.805 nan 8.190 nan 0.000 0.466 275 P HA 0.108 nan 4.420 nan 0.000 0.272 275 P C -0.594 176.810 177.300 0.175 0.000 1.223 275 P CA -0.314 62.837 63.100 0.085 0.000 0.784 275 P CB 0.723 32.468 31.700 0.074 0.000 0.923 276 D N 0.945 121.433 120.400 0.147 0.000 2.423 276 D HA 0.118 4.756 4.640 -0.003 0.000 0.238 276 D C -0.103 176.291 176.300 0.157 0.000 1.142 276 D CA 0.912 54.996 54.000 0.141 0.000 0.884 276 D CB 0.118 41.019 40.800 0.167 0.000 1.199 276 D HN 0.622 nan 8.370 nan 0.000 0.438 277 H N -1.381 117.731 119.070 0.069 0.000 2.987 277 H HA 0.408 4.962 4.556 -0.004 0.000 0.316 277 H C -1.541 173.816 175.328 0.048 0.000 1.380 277 H CA -0.829 55.252 56.048 0.055 0.000 1.160 277 H CB 0.894 30.696 29.762 0.067 0.000 1.865 277 H HN 0.111 nan 8.280 nan 0.000 0.521 278 D N 0.866 121.323 120.400 0.096 0.000 2.891 278 D HA 0.134 4.772 4.640 -0.003 0.000 0.332 278 D C -0.040 176.377 176.300 0.195 0.000 1.369 278 D CA -0.159 53.873 54.000 0.053 0.000 0.827 278 D CB 0.274 41.072 40.800 -0.002 0.000 1.141 278 D HN 0.447 nan 8.370 nan 0.000 0.464 279 N N -0.164 118.818 118.700 0.469 0.000 2.236 279 N HA -0.021 4.717 4.740 -0.003 0.000 0.196 279 N C 0.294 175.968 175.510 0.274 0.000 1.114 279 N CA -0.216 53.012 53.050 0.297 0.000 0.859 279 N CB 0.793 39.389 38.487 0.182 0.000 0.982 279 N HN 0.419 nan 8.380 nan 0.000 0.493 280 W N 4.659 126.078 121.300 0.199 0.000 2.210 280 W HA 0.104 4.762 4.660 -0.003 0.000 0.330 280 W C -1.793 174.750 176.519 0.040 0.000 1.334 280 W CA -0.703 56.713 57.345 0.118 0.000 1.227 280 W CB 0.552 30.081 29.460 0.114 0.000 1.178 280 W HN 0.013 nan 8.180 nan 0.000 0.560 281 P HA 0.073 nan 4.420 nan 0.000 0.273 281 P C -1.180 176.072 177.300 -0.080 0.000 1.250 281 P CA 0.011 62.940 63.100 -0.286 0.000 0.793 281 P CB 0.708 32.158 31.700 -0.415 0.000 1.011 282 K N -0.221 120.157 120.400 -0.037 0.000 2.164 282 K HA 0.721 5.039 4.320 -0.003 0.000 0.258 282 K C 0.555 177.169 176.600 0.024 0.000 0.951 282 K CA -0.308 55.995 56.287 0.028 0.000 0.844 282 K CB 1.756 34.273 32.500 0.029 0.000 1.099 282 K HN 0.845 nan 8.250 nan 0.000 0.435 283 G N -0.216 108.629 108.800 0.076 0.000 3.359 283 G HA2 0.616 4.574 3.960 -0.003 0.000 0.187 283 G HA3 0.616 4.574 3.960 -0.003 0.000 0.187 283 G C -0.308 174.733 174.900 0.235 0.000 1.294 283 G CA -0.011 45.171 45.100 0.137 0.000 0.769 283 G HN 0.883 nan 8.290 nan 0.000 0.733 284 A N -1.229 121.764 122.820 0.288 0.000 2.296 284 A HA 0.694 5.012 4.320 -0.003 0.000 0.264 284 A C 1.161 178.790 177.584 0.075 0.000 1.097 284 A CA 1.151 53.284 52.037 0.159 0.000 0.811 284 A CB -0.310 18.768 19.000 0.130 0.000 1.072 284 A HN 2.573 nan 8.150 nan 0.000 0.495 285 G N -0.374 108.438 108.800 0.021 0.000 2.542 285 G HA2 0.058 4.016 3.960 -0.003 0.000 0.235 285 G HA3 0.058 4.016 3.960 -0.003 0.000 0.235 285 G C -0.561 174.347 174.900 0.013 0.000 1.286 285 G CA 0.504 45.613 45.100 0.016 0.000 0.904 285 G HN 1.452 nan 8.290 nan 0.000 0.577 286 D N -0.714 119.691 120.400 0.009 0.000 2.736 286 D HA 0.561 5.199 4.640 -0.003 0.000 0.243 286 D C 0.906 177.194 176.300 -0.020 0.000 1.304 286 D CA -0.569 53.428 54.000 -0.005 0.000 0.934 286 D CB 0.944 41.739 40.800 -0.007 0.000 1.382 286 D HN 0.416 nan 8.370 nan 0.000 0.571 287 L N 2.555 123.763 121.223 -0.023 0.000 2.628 287 L HA 0.114 4.452 4.340 -0.003 0.000 0.229 287 L C 1.853 178.675 176.870 -0.080 0.000 1.137 287 L CA 0.048 54.859 54.840 -0.048 0.000 0.909 287 L CB -0.097 41.952 42.059 -0.017 0.000 1.137 287 L HN 0.368 nan 8.230 nan 0.000 0.470 288 S N -0.572 115.085 115.700 -0.071 0.000 2.368 288 S HA -0.148 4.320 4.470 -0.003 0.000 0.225 288 S C 1.907 176.437 174.600 -0.116 0.000 1.030 288 S CA 1.001 59.156 58.200 -0.075 0.000 0.999 288 S CB -0.600 62.569 63.200 -0.050 0.000 0.844 288 S HN 0.201 nan 8.310 nan 0.000 0.459 289 V N 1.772 121.585 119.914 -0.168 0.000 2.343 289 V HA -0.121 3.996 4.120 -0.003 0.000 0.247 289 V C 2.579 178.478 176.094 -0.325 0.000 1.051 289 V CA 1.421 63.564 62.300 -0.262 0.000 1.036 289 V CB -0.852 30.730 31.823 -0.403 0.000 0.654 289 V HN 0.405 nan 8.190 nan 0.000 0.451 290 V N 0.372 120.082 119.914 -0.340 0.000 2.343 290 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 290 V C 2.967 178.951 176.094 -0.182 0.000 1.051 290 V CA 2.625 64.754 62.300 -0.285 0.000 1.036 290 V CB -1.062 30.634 31.823 -0.212 0.000 0.654 290 V HN 0.688 nan 8.190 nan 0.000 0.451 291 K N 0.233 120.545 120.400 -0.148 0.000 2.097 291 K HA -0.196 4.122 4.320 -0.003 0.000 0.206 291 K C 2.278 178.807 176.600 -0.118 0.000 1.049 291 K CA 2.120 58.333 56.287 -0.125 0.000 0.933 291 K CB -1.054 31.392 32.500 -0.091 0.000 0.717 291 K HN 0.630 nan 8.250 nan 0.000 0.442 292 K N 0.503 120.838 120.400 -0.108 0.000 2.103 292 K HA 0.179 4.497 4.320 -0.003 0.000 0.204 292 K C 2.369 178.935 176.600 -0.055 0.000 1.052 292 K CA 1.441 57.683 56.287 -0.076 0.000 0.945 292 K CB -0.520 nan 32.500 nan 0.000 0.722 292 K HN 0.555 nan 8.250 nan 0.000 0.443 293 M N 0.038 119.597 119.600 -0.068 0.000 2.213 293 M HA -0.084 4.394 4.480 -0.003 0.000 0.263 293 M C 2.487 178.811 176.300 0.039 0.000 1.062 293 M CA 1.699 57.004 55.300 0.008 0.000 1.105 293 M CB -0.053 32.557 32.600 0.015 0.000 1.385 293 M HN 0.376 nan 8.290 nan 0.000 0.417 294 K N 0.903 121.253 120.400 -0.083 0.000 1.984 294 K HA -0.172 4.146 4.320 -0.003 0.000 0.209 294 K C 2.198 178.725 176.600 -0.123 0.000 1.046 294 K CA 1.947 58.084 56.287 -0.250 0.000 0.934 294 K CB -0.120 32.083 32.500 -0.494 0.000 0.717 294 K HN 0.316 nan 8.250 nan 0.000 0.438 295 E N 0.268 120.406 120.200 -0.104 0.000 2.160 295 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 295 E C 1.829 178.434 176.600 0.008 0.000 0.991 295 E CA 1.989 58.360 56.400 -0.049 0.000 0.810 295 E CB -1.278 28.389 29.700 -0.054 0.000 0.742 295 E HN 0.500 nan 8.360 nan 0.000 0.466 296 T N -0.498 114.078 114.554 0.036 0.000 2.770 296 T HA 0.010 4.358 4.350 -0.003 0.000 0.263 296 T C 1.713 176.472 174.700 0.099 0.000 1.039 296 T CA 1.042 63.176 62.100 0.057 0.000 1.142 296 T CB -0.420 68.489 68.868 0.068 0.000 0.868 296 T HN 0.512 nan 8.240 nan 0.000 0.435 297 F N 2.633 122.610 119.950 0.046 0.000 2.161 297 F HA -0.103 4.421 4.527 -0.004 0.000 0.300 297 F C 2.549 178.406 175.800 0.095 0.000 1.089 297 F CA 1.882 59.946 58.000 0.107 0.000 1.282 297 F CB -0.480 38.664 39.000 0.240 0.000 1.010 297 F HN 0.100 nan 8.300 nan 0.000 0.485 298 K N 0.429 120.952 120.400 0.205 0.000 2.147 298 K HA 0.075 4.393 4.320 -0.003 0.000 0.205 298 K C 1.069 177.658 176.600 -0.018 0.000 1.049 298 K CA 1.798 58.155 56.287 0.118 0.000 0.936 298 K CB -1.553 30.992 32.500 0.075 0.000 0.722 298 K HN 0.626 nan 8.250 nan 0.000 0.446 299 E N 0.000 120.177 120.200 -0.038 0.000 2.725 299 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 299 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 299 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440