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 2vut_1_C DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 3 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 3 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 4 Q N 2.067 121.864 119.800 -0.004 0.000 2.267 4 Q HA 0.241 4.581 4.340 -0.000 0.000 0.255 4 Q C -0.394 175.583 176.000 -0.039 0.000 0.923 4 Q CA 0.011 55.797 55.803 -0.027 0.000 0.925 4 Q CB 0.865 29.593 28.738 -0.018 0.000 1.195 4 Q HN -0.081 nan 8.270 nan 0.000 0.417 5 K N 3.109 123.416 120.400 -0.155 0.000 2.336 5 K HA 0.146 4.466 4.320 -0.000 0.000 0.290 5 K C 0.176 176.769 176.600 -0.011 0.000 1.067 5 K CA 0.082 56.138 56.287 -0.385 0.000 0.962 5 K CB 0.232 32.303 32.500 -0.714 0.000 1.008 5 K HN 0.370 nan 8.250 nan 0.000 0.467 6 K N 0.990 121.554 120.400 0.272 0.000 2.098 6 K HA 0.223 4.543 4.320 -0.000 0.000 0.244 6 K C 0.211 177.008 176.600 0.329 0.000 1.014 6 K CA -0.498 55.982 56.287 0.322 0.000 0.917 6 K CB 0.549 33.201 32.500 0.254 0.000 1.072 6 K HN 0.272 nan 8.250 nan 0.000 0.477 7 T N 1.761 116.485 114.554 0.283 0.000 2.794 7 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 7 T C 0.159 174.865 174.700 0.011 0.000 0.949 7 T CA -0.313 61.867 62.100 0.133 0.000 1.101 7 T CB 0.013 68.901 68.868 0.033 0.000 0.905 7 T HN 0.273 nan 8.240 nan 0.000 0.516 8 I N 2.659 123.220 120.570 -0.015 0.000 2.377 8 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 8 I C 0.351 176.468 176.117 0.000 0.000 0.987 8 I CA -1.074 60.179 61.300 -0.078 0.000 1.185 8 I CB 1.468 39.370 38.000 -0.164 0.000 1.341 8 I HN 0.575 nan 8.210 nan 0.000 0.455 9 A N 6.786 129.619 122.820 0.022 0.000 2.276 9 A HA 0.790 5.110 4.320 -0.000 0.000 0.316 9 A C -0.497 177.077 177.584 -0.017 0.000 1.229 9 A CA -0.387 51.635 52.037 -0.026 0.000 0.851 9 A CB 0.805 19.751 19.000 -0.089 0.000 1.165 9 A HN 0.489 nan 8.150 nan 0.000 0.513 10 V N 2.438 122.333 119.914 -0.031 0.000 3.040 10 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 10 V C -0.013 176.047 176.094 -0.055 0.000 1.115 10 V CA -0.412 61.880 62.300 -0.014 0.000 0.998 10 V CB 1.874 33.744 31.823 0.077 0.000 1.042 10 V HN 1.210 nan 8.190 nan 0.000 0.433 11 V N -0.784 119.086 119.914 -0.074 0.000 3.158 11 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 11 V C 0.374 176.448 176.094 -0.033 0.000 1.181 11 V CA -0.470 61.802 62.300 -0.046 0.000 1.054 11 V CB 1.601 33.399 31.823 -0.043 0.000 1.085 11 V HN 1.044 nan 8.190 nan 0.000 0.446 12 N N -0.149 118.551 118.700 -0.001 0.000 2.714 12 N HA -0.271 4.469 4.740 -0.000 0.000 0.252 12 N C 1.231 176.751 175.510 0.016 0.000 1.014 12 N CA 0.559 53.615 53.050 0.010 0.000 0.735 12 N CB -0.477 38.004 38.487 -0.009 0.000 0.924 12 N HN 1.420 nan 8.380 nan 0.000 0.540 13 A N 0.194 123.028 122.820 0.023 0.000 1.948 13 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 13 A C 2.179 179.778 177.584 0.025 0.000 1.177 13 A CA 2.332 54.385 52.037 0.026 0.000 0.636 13 A CB -0.879 18.131 19.000 0.016 0.000 0.815 13 A HN 0.831 nan 8.150 nan 0.000 0.449 14 T N -2.476 112.094 114.554 0.026 0.000 3.160 14 T HA 0.324 4.674 4.350 -0.000 0.000 0.257 14 T C 0.956 175.666 174.700 0.016 0.000 1.147 14 T CA 0.403 62.516 62.100 0.020 0.000 1.064 14 T CB -0.536 68.350 68.868 0.029 0.000 0.949 14 T HN 0.528 nan 8.240 nan 0.000 0.526 15 G N 0.634 109.447 108.800 0.021 0.000 2.527 15 G HA2 0.307 4.267 3.960 -0.000 0.000 0.248 15 G HA3 0.307 4.267 3.960 -0.000 0.000 0.248 15 G C 0.674 175.580 174.900 0.010 0.000 1.231 15 G CA -0.852 44.261 45.100 0.022 0.000 0.838 15 G HN 0.301 nan 8.290 nan 0.000 0.570 16 R N 0.142 120.626 120.500 -0.026 0.000 2.105 16 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 16 R C 2.715 178.967 176.300 -0.080 0.000 1.135 16 R CA 1.809 57.841 56.100 -0.112 0.000 0.967 16 R CB -0.059 30.056 30.300 -0.308 0.000 0.861 16 R HN 0.695 nan 8.270 nan 0.000 0.442 17 Q N -0.377 119.436 119.800 0.022 0.000 2.020 17 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 17 Q C 2.265 178.411 176.000 0.244 0.000 0.974 17 Q CA 1.460 57.352 55.803 0.150 0.000 0.829 17 Q CB -0.120 28.815 28.738 0.329 0.000 0.894 17 Q HN 0.351 nan 8.270 nan 0.000 0.433 18 A N 1.110 124.097 122.820 0.278 0.000 1.902 18 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 18 A C 2.276 179.930 177.584 0.116 0.000 1.181 18 A CA 1.652 53.854 52.037 0.275 0.000 0.623 18 A CB -0.795 18.289 19.000 0.140 0.000 0.818 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 A N -0.946 121.905 122.820 0.052 0.000 1.933 19 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 19 A C 2.447 180.018 177.584 -0.022 0.000 1.175 19 A CA 2.072 54.114 52.037 0.008 0.000 0.628 19 A CB -0.857 18.140 19.000 -0.006 0.000 0.814 19 A HN 0.532 nan 8.150 nan 0.000 0.444 20 S N -0.636 115.041 115.700 -0.039 0.000 2.348 20 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 20 S C 1.957 176.492 174.600 -0.108 0.000 1.033 20 S CA 1.564 59.713 58.200 -0.085 0.000 1.010 20 S CB -0.458 62.677 63.200 -0.109 0.000 0.891 20 S HN 0.545 nan 8.310 nan 0.000 0.442 21 L N 1.846 123.001 121.223 -0.112 0.000 2.042 21 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 21 L C 2.031 178.863 176.870 -0.064 0.000 1.076 21 L CA 1.789 56.548 54.840 -0.135 0.000 0.749 21 L CB -0.656 41.295 42.059 -0.179 0.000 0.893 21 L HN 0.445 nan 8.230 nan 0.000 0.432 22 I N -0.789 119.771 120.570 -0.017 0.000 2.226 22 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 22 I C 2.618 178.719 176.117 -0.026 0.000 1.100 22 I CA 1.245 62.541 61.300 -0.007 0.000 1.374 22 I CB -0.469 37.536 38.000 0.008 0.000 1.057 22 I HN 0.268 nan 8.210 nan 0.000 0.413 23 R N 0.342 120.817 120.500 -0.041 0.000 2.081 23 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 23 R C 2.356 178.620 176.300 -0.060 0.000 1.131 23 R CA 1.252 57.323 56.100 -0.049 0.000 0.960 23 R CB -0.574 29.691 30.300 -0.058 0.000 0.856 23 R HN 0.228 nan 8.270 nan 0.000 0.436 24 V N 1.152 121.016 119.914 -0.085 0.000 2.244 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 24 V C 2.518 178.586 176.094 -0.043 0.000 1.042 24 V CA 1.988 64.229 62.300 -0.099 0.000 1.006 24 V CB -0.792 30.932 31.823 -0.166 0.000 0.641 24 V HN 0.405 nan 8.190 nan 0.000 0.446 25 A N 0.118 122.923 122.820 -0.025 0.000 1.859 25 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 25 A C 2.440 180.072 177.584 0.079 0.000 1.198 25 A CA 2.653 54.722 52.037 0.053 0.000 0.629 25 A CB -1.133 17.852 19.000 -0.025 0.000 0.830 25 A HN 0.615 nan 8.150 nan 0.000 0.446 26 A N -0.354 122.479 122.820 0.022 0.000 1.908 26 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 26 A C 2.522 180.091 177.584 -0.026 0.000 1.181 26 A CA 2.488 54.525 52.037 -0.001 0.000 0.627 26 A CB -1.110 17.886 19.000 -0.007 0.000 0.818 26 A HN 1.221 nan 8.150 nan 0.000 0.445 27 A N -0.221 122.582 122.820 -0.028 0.000 1.972 27 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 27 A C 2.200 179.757 177.584 -0.045 0.000 1.169 27 A CA 2.009 54.023 52.037 -0.039 0.000 0.635 27 A CB -1.053 17.921 19.000 -0.044 0.000 0.810 27 A HN 1.222 nan 8.150 nan 0.000 0.446 28 V N -4.102 115.792 119.914 -0.033 0.000 3.306 28 V HA 0.489 4.609 4.120 -0.000 0.000 0.264 28 V C 1.396 177.418 176.094 -0.120 0.000 1.149 28 V CA 1.360 63.630 62.300 -0.051 0.000 1.143 28 V CB -0.366 31.451 31.823 -0.011 0.000 0.767 28 V HN 1.344 nan 8.190 nan 0.000 0.476 29 G N -1.125 107.593 108.800 -0.138 0.000 2.296 29 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.188 29 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.188 29 G C 0.049 174.744 174.900 -0.343 0.000 1.000 29 G CA 0.041 45.000 45.100 -0.235 0.000 0.672 29 G HN 0.645 nan 8.290 nan 0.000 0.483 30 H N 1.149 120.116 119.070 -0.173 0.000 2.771 30 H HA 0.274 4.830 4.556 -0.000 0.000 0.364 30 H C 0.121 175.323 175.328 -0.210 0.000 1.133 30 H CA 0.312 56.255 56.048 -0.174 0.000 1.423 30 H CB 0.422 30.125 29.762 -0.098 0.000 1.425 30 H HN 0.261 nan 8.280 nan 0.000 0.606 31 H N 1.116 120.254 119.070 0.113 0.000 2.487 31 H HA 0.239 4.795 4.556 -0.000 0.000 0.333 31 H C -0.252 175.105 175.328 0.048 0.000 1.114 31 H CA -0.386 55.696 56.048 0.057 0.000 1.310 31 H CB 1.235 31.023 29.762 0.043 0.000 1.462 31 H HN 0.180 nan 8.280 nan 0.000 0.516 32 V N 4.526 124.529 119.914 0.147 0.000 2.540 32 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 32 V C 0.089 176.220 176.094 0.062 0.000 1.035 32 V CA -0.831 61.516 62.300 0.078 0.000 0.873 32 V CB 1.986 33.835 31.823 0.043 0.000 0.992 32 V HN 0.661 nan 8.190 nan 0.000 0.428 33 R N 2.966 123.511 120.500 0.075 0.000 2.360 33 R HA 0.820 5.160 4.340 -0.000 0.000 0.318 33 R C -0.610 175.761 176.300 0.118 0.000 0.950 33 R CA -0.295 55.895 56.100 0.149 0.000 0.837 33 R CB 1.990 32.422 30.300 0.221 0.000 1.165 33 R HN 0.838 nan 8.270 nan 0.000 0.458 34 A N 2.380 125.258 122.820 0.096 0.000 2.414 34 A HA 0.353 4.673 4.320 -0.000 0.000 0.306 34 A C -1.213 176.441 177.584 0.116 0.000 1.054 34 A CA -0.719 51.360 52.037 0.071 0.000 0.724 34 A CB 1.983 20.994 19.000 0.018 0.000 1.267 34 A HN 0.516 nan 8.150 nan 0.000 0.418 35 Q N 1.280 121.134 119.800 0.091 0.000 2.230 35 Q HA 0.610 4.950 4.340 -0.000 0.000 0.253 35 Q C -0.974 175.060 176.000 0.057 0.000 0.919 35 Q CA -0.328 55.535 55.803 0.099 0.000 0.908 35 Q CB 1.527 30.298 28.738 0.055 0.000 1.245 35 Q HN 1.297 nan 8.270 nan 0.000 0.437 36 V N 1.337 121.286 119.914 0.058 0.000 2.925 36 V HA 0.286 4.406 4.120 -0.000 0.000 0.311 36 V C 0.707 176.848 176.094 0.079 0.000 1.104 36 V CA -0.600 61.733 62.300 0.055 0.000 0.954 36 V CB 1.489 33.324 31.823 0.020 0.000 1.022 36 V HN 1.011 nan 8.190 nan 0.000 0.427 37 H N 3.152 122.228 119.070 0.011 0.000 2.321 37 H HA 0.176 4.732 4.556 -0.000 0.000 0.300 37 H C 0.909 176.244 175.328 0.012 0.000 1.087 37 H CA 1.824 57.879 56.048 0.013 0.000 1.319 37 H CB 0.215 29.983 29.762 0.010 0.000 1.379 37 H HN 1.112 nan 8.280 nan 0.000 0.501 38 S N -1.575 114.030 115.700 -0.158 0.000 2.550 38 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 38 S C 0.254 174.812 174.600 -0.069 0.000 1.145 38 S CA -0.710 57.373 58.200 -0.195 0.000 0.852 38 S CB 0.968 64.012 63.200 -0.260 0.000 1.119 38 S HN 0.213 nan 8.310 nan 0.000 0.465 39 L N 0.228 121.412 121.223 -0.064 0.000 2.554 39 L HA 0.207 4.547 4.340 -0.000 0.000 0.226 39 L C 0.487 177.340 176.870 -0.029 0.000 1.137 39 L CA 0.446 55.260 54.840 -0.042 0.000 0.863 39 L CB -0.174 41.857 42.059 -0.045 0.000 0.985 39 L HN 0.480 nan 8.230 nan 0.000 0.451 40 K N 2.021 122.404 120.400 -0.028 0.000 2.250 40 K HA 0.557 4.877 4.320 -0.000 0.000 0.285 40 K C 0.132 176.734 176.600 0.004 0.000 1.097 40 K CA 0.066 56.345 56.287 -0.013 0.000 0.913 40 K CB 0.927 33.419 32.500 -0.013 0.000 1.179 40 K HN 0.156 nan 8.250 nan 0.000 0.462 41 G N 1.248 110.051 108.800 0.004 0.000 2.358 41 G HA2 0.012 3.972 3.960 -0.000 0.000 0.303 41 G HA3 0.012 3.972 3.960 -0.000 0.000 0.303 41 G C -0.020 174.884 174.900 0.007 0.000 1.537 41 G CA -0.843 44.264 45.100 0.013 0.000 0.928 41 G HN 0.363 nan 8.290 nan 0.000 0.656 42 L N 1.524 122.752 121.223 0.009 0.000 1.934 42 L HA -0.105 4.235 4.340 -0.000 0.000 0.227 42 L C 2.859 179.730 176.870 0.001 0.000 1.084 42 L CA 2.429 57.272 54.840 0.005 0.000 0.790 42 L CB -0.682 41.382 42.059 0.008 0.000 0.896 42 L HN 0.648 nan 8.230 nan 0.000 0.437 43 I N 0.285 120.857 120.570 0.003 0.000 2.185 43 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 43 I C 2.753 178.867 176.117 -0.004 0.000 1.088 43 I CA 1.807 63.106 61.300 -0.001 0.000 1.347 43 I CB -2.304 35.698 38.000 0.003 0.000 1.041 43 I HN 0.529 nan 8.210 nan 0.000 0.415 44 A N 0.765 123.584 122.820 -0.001 0.000 1.865 44 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 44 A C 2.275 179.849 177.584 -0.017 0.000 1.191 44 A CA 1.971 54.003 52.037 -0.008 0.000 0.623 44 A CB -0.787 18.210 19.000 -0.005 0.000 0.826 44 A HN 0.545 nan 8.150 nan 0.000 0.444 45 E N -0.688 119.503 120.200 -0.015 0.000 2.110 45 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 45 E C 2.092 178.680 176.600 -0.020 0.000 0.988 45 E CA 1.216 57.605 56.400 -0.019 0.000 0.804 45 E CB -0.211 29.481 29.700 -0.014 0.000 0.745 45 E HN 0.866 nan 8.360 nan 0.000 0.458 46 E N 1.374 121.564 120.200 -0.017 0.000 2.051 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 46 E C 2.184 178.771 176.600 -0.022 0.000 0.991 46 E CA 0.899 57.288 56.400 -0.018 0.000 0.799 46 E CB -0.082 29.609 29.700 -0.015 0.000 0.748 46 E HN 0.216 nan 8.360 nan 0.000 0.449 47 L N 0.485 121.694 121.223 -0.022 0.000 2.046 47 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 47 L C 2.972 179.820 176.870 -0.036 0.000 1.077 47 L CA 1.696 56.520 54.840 -0.026 0.000 0.747 47 L CB -0.577 41.468 42.059 -0.023 0.000 0.896 47 L HN 0.296 nan 8.230 nan 0.000 0.432 48 Q N 0.543 120.318 119.800 -0.042 0.000 2.170 48 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 48 Q C 1.971 177.945 176.000 -0.045 0.000 0.976 48 Q CA 1.546 57.317 55.803 -0.054 0.000 0.858 48 Q CB -0.056 28.648 28.738 -0.056 0.000 0.907 48 Q HN 0.470 nan 8.270 nan 0.000 0.433 49 A N 0.035 122.835 122.820 -0.034 0.000 2.252 49 A HA 0.171 4.491 4.320 -0.000 0.000 0.207 49 A C 0.339 177.908 177.584 -0.025 0.000 1.194 49 A CA -0.061 51.959 52.037 -0.028 0.000 0.809 49 A CB -0.265 18.721 19.000 -0.024 0.000 0.814 49 A HN 0.375 nan 8.150 nan 0.000 0.482 50 I N 0.195 120.750 120.570 -0.026 0.000 2.325 50 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 50 I C -1.476 174.631 176.117 -0.016 0.000 1.019 50 I CA -2.139 59.148 61.300 -0.021 0.000 1.302 50 I CB 1.465 39.453 38.000 -0.021 0.000 1.401 50 I HN 0.031 nan 8.210 nan 0.000 0.485 51 P HA -0.241 nan 4.420 nan 0.000 0.212 51 P C 0.697 178.011 177.300 0.023 0.000 1.128 51 P CA 1.573 64.674 63.100 0.002 0.000 0.961 51 P CB -0.000 31.701 31.700 0.002 0.000 0.782 52 N N -0.855 117.868 118.700 0.039 0.000 2.627 52 N HA -0.017 4.723 4.740 -0.000 0.000 0.196 52 N C -0.284 175.276 175.510 0.082 0.000 1.268 52 N CA 0.501 53.615 53.050 0.107 0.000 0.904 52 N CB -0.393 38.128 38.487 0.056 0.000 1.016 52 N HN 0.109 nan 8.380 nan 0.000 0.448 53 V N 1.070 120.995 119.914 0.018 0.000 2.370 53 V HA 0.218 4.338 4.120 -0.000 0.000 0.283 53 V C 0.284 176.331 176.094 -0.078 0.000 1.023 53 V CA -0.482 61.807 62.300 -0.018 0.000 0.857 53 V CB 1.604 33.409 31.823 -0.030 0.000 0.985 53 V HN -0.045 nan 8.190 nan 0.000 0.443 54 T N 6.969 121.447 114.554 -0.127 0.000 2.770 54 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 54 T C -0.290 174.114 174.700 -0.493 0.000 0.988 54 T CA -0.262 61.659 62.100 -0.298 0.000 0.957 54 T CB 0.808 69.499 68.868 -0.294 0.000 0.930 54 T HN 0.340 nan 8.240 nan 0.000 0.443 55 L N 3.243 124.143 121.223 -0.539 0.000 2.331 55 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 55 L C -1.009 175.411 176.870 -0.751 0.000 1.022 55 L CA -0.945 53.604 54.840 -0.486 0.000 0.812 55 L CB 1.150 43.074 42.059 -0.225 0.000 1.257 55 L HN 0.552 nan 8.230 nan 0.000 0.435 56 F N 0.886 120.814 119.950 -0.036 0.000 2.499 56 F HA 0.332 4.859 4.527 -0.000 0.000 0.333 56 F C 0.110 175.889 175.800 -0.034 0.000 1.138 56 F CA -0.535 57.442 58.000 -0.038 0.000 0.945 56 F CB 1.578 40.548 39.000 -0.049 0.000 1.181 56 F HN 0.381 nan 8.300 nan 0.000 0.435 57 Q N 2.854 122.711 119.800 0.094 0.000 2.360 57 Q HA 0.667 5.007 4.340 -0.000 0.000 0.254 57 Q C -0.352 175.670 176.000 0.036 0.000 0.975 57 Q CA -0.319 55.505 55.803 0.034 0.000 0.912 57 Q CB 1.169 29.897 28.738 -0.017 0.000 1.212 57 Q HN 0.984 nan 8.270 nan 0.000 0.452 58 G N 3.813 112.635 108.800 0.037 0.000 2.368 58 G HA2 0.292 4.252 3.960 -0.000 0.000 0.293 58 G HA3 0.292 4.252 3.960 -0.000 0.000 0.293 58 G C -3.218 171.720 174.900 0.062 0.000 1.467 58 G CA -0.838 44.283 45.100 0.035 0.000 0.804 58 G HN 0.467 nan 8.290 nan 0.000 0.535 59 P HA 0.336 nan 4.420 nan 0.000 0.278 59 P C 0.684 178.023 177.300 0.064 0.000 1.238 59 P CA -0.533 62.626 63.100 0.097 0.000 0.794 59 P CB 1.948 33.704 31.700 0.093 0.000 0.955 60 L N 0.933 122.194 121.223 0.063 0.000 2.270 60 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 60 L C 1.429 178.325 176.870 0.043 0.000 1.104 60 L CA 0.172 55.041 54.840 0.048 0.000 0.804 60 L CB -0.371 41.719 42.059 0.051 0.000 0.937 60 L HN 0.317 nan 8.230 nan 0.000 0.450 61 L N 1.689 122.938 121.223 0.042 0.000 2.477 61 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 61 L C 0.530 177.417 176.870 0.029 0.000 1.157 61 L CA 0.629 55.489 54.840 0.033 0.000 0.889 61 L CB -0.702 41.376 42.059 0.032 0.000 1.158 61 L HN 0.305 nan 8.230 nan 0.000 0.473 62 N N 2.464 121.178 118.700 0.023 0.000 2.735 62 N HA -0.266 4.473 4.740 -0.000 0.000 0.248 62 N C -0.365 175.157 175.510 0.021 0.000 1.083 62 N CA 0.672 53.733 53.050 0.019 0.000 0.703 62 N CB -1.030 37.467 38.487 0.017 0.000 1.005 62 N HN 0.664 nan 8.380 nan 0.000 0.550 63 N N 0.672 119.386 118.700 0.024 0.000 2.813 63 N HA 0.233 4.973 4.740 -0.000 0.000 0.282 63 N C 0.574 176.095 175.510 0.019 0.000 1.748 63 N CA -0.237 52.825 53.050 0.020 0.000 0.860 63 N CB 0.652 39.151 38.487 0.021 0.000 1.204 63 N HN 0.007 nan 8.380 nan 0.000 0.490 64 V N 1.787 121.714 119.914 0.022 0.000 2.626 64 V HA -0.051 4.069 4.120 -0.000 0.000 0.252 64 V C -0.850 175.251 176.094 0.013 0.000 1.067 64 V CA 1.293 63.611 62.300 0.029 0.000 1.081 64 V CB -0.703 31.139 31.823 0.031 0.000 0.686 64 V HN 0.392 nan 8.190 nan 0.000 0.468 65 P HA -0.154 nan 4.420 nan 0.000 0.217 65 P C 1.969 179.234 177.300 -0.058 0.000 1.150 65 P CA 1.305 64.393 63.100 -0.021 0.000 0.832 65 P CB 0.032 31.723 31.700 -0.015 0.000 0.787 66 L N -1.824 119.365 121.223 -0.057 0.000 2.109 66 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 66 L C 2.178 178.952 176.870 -0.161 0.000 1.086 66 L CA 1.547 56.318 54.840 -0.115 0.000 0.760 66 L CB -0.414 41.611 42.059 -0.056 0.000 0.910 66 L HN -0.085 nan 8.230 nan 0.000 0.437 67 M N -0.599 118.962 119.600 -0.064 0.000 2.229 67 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 67 M C 1.629 177.961 176.300 0.054 0.000 1.063 67 M CA 1.440 56.729 55.300 -0.017 0.000 1.114 67 M CB -0.419 32.263 32.600 0.137 0.000 1.387 67 M HN 0.243 nan 8.290 nan 0.000 0.420 68 D N -0.074 120.349 120.400 0.039 0.000 2.084 68 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 68 D C 2.003 178.279 176.300 -0.041 0.000 0.985 68 D CA 1.630 55.667 54.000 0.061 0.000 0.826 68 D CB -0.551 40.263 40.800 0.024 0.000 0.978 68 D HN 0.264 nan 8.370 nan 0.000 0.456 69 T N 1.785 116.235 114.554 -0.174 0.000 2.720 69 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 69 T C 1.943 176.359 174.700 -0.472 0.000 1.037 69 T CA 0.676 62.580 62.100 -0.328 0.000 1.144 69 T CB -0.409 68.171 68.868 -0.479 0.000 0.864 69 T HN 0.014 nan 8.240 nan 0.000 0.444 70 L N 0.556 121.450 121.223 -0.549 0.000 2.012 70 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 70 L C 1.746 178.398 176.870 -0.364 0.000 1.073 70 L CA 1.821 56.334 54.840 -0.546 0.000 0.748 70 L CB -0.862 40.843 42.059 -0.590 0.000 0.891 70 L HN 0.198 nan 8.230 nan 0.000 0.431 71 F N 0.053 119.958 119.950 -0.075 0.000 2.748 71 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 71 F C 1.176 176.946 175.800 -0.050 0.000 1.154 71 F CA -0.267 57.715 58.000 -0.029 0.000 1.446 71 F CB -0.758 38.251 39.000 0.015 0.000 1.112 71 F HN 0.121 nan 8.300 nan 0.000 0.584 72 E N 0.230 120.466 120.200 0.060 0.000 2.480 72 E HA 0.187 4.537 4.350 -0.000 0.000 0.258 72 E C 1.392 177.985 176.600 -0.013 0.000 0.984 72 E CA 0.673 57.084 56.400 0.020 0.000 0.930 72 E CB 0.060 29.748 29.700 -0.021 0.000 0.936 72 E HN 0.417 nan 8.360 nan 0.000 0.466 73 G N 2.589 111.370 108.800 -0.032 0.000 2.175 73 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.265 73 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.265 73 G C 0.336 175.031 174.900 -0.343 0.000 0.979 73 G CA 0.235 45.261 45.100 -0.123 0.000 0.663 73 G HN 0.747 nan 8.290 nan 0.000 0.533 74 A N -0.178 122.529 122.820 -0.189 0.000 2.363 74 A HA 0.682 5.002 4.320 -0.000 0.000 0.270 74 A C 0.983 178.427 177.584 -0.233 0.000 1.121 74 A CA 0.269 52.198 52.037 -0.179 0.000 0.800 74 A CB 0.293 19.350 19.000 0.095 0.000 1.052 74 A HN 0.440 nan 8.150 nan 0.000 0.493 75 H N 1.966 121.088 119.070 0.086 0.000 2.681 75 H HA 0.322 4.878 4.556 -0.000 0.000 0.268 75 H C -0.101 175.259 175.328 0.054 0.000 0.967 75 H CA 0.481 56.571 56.048 0.070 0.000 1.233 75 H CB 0.227 30.020 29.762 0.051 0.000 1.445 75 H HN 0.495 nan 8.280 nan 0.000 0.494 76 L N 0.202 121.457 121.223 0.054 0.000 2.333 76 L HA 0.748 5.088 4.340 -0.000 0.000 0.263 76 L C -0.531 176.341 176.870 0.004 0.000 1.014 76 L CA -1.167 53.619 54.840 -0.089 0.000 0.820 76 L CB 2.474 44.116 42.059 -0.695 0.000 1.352 76 L HN 0.002 nan 8.230 nan 0.000 0.421 77 A N 1.371 124.266 122.820 0.125 0.000 2.520 77 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 77 A C -1.891 175.824 177.584 0.218 0.000 1.051 77 A CA -0.317 51.793 52.037 0.122 0.000 0.690 77 A CB 1.692 20.712 19.000 0.034 0.000 1.281 77 A HN 0.490 nan 8.150 nan 0.000 0.402 78 F N 4.012 123.962 119.950 0.001 0.000 2.577 78 F HA 0.637 5.164 4.527 -0.000 0.000 0.344 78 F C -1.536 174.216 175.800 -0.079 0.000 1.145 78 F CA -1.530 56.450 58.000 -0.034 0.000 0.996 78 F CB 0.885 39.902 39.000 0.028 0.000 1.248 78 F HN 0.357 nan 8.300 nan 0.000 0.447 79 I N 5.113 125.361 120.570 -0.537 0.000 2.354 79 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 79 I C -0.711 175.027 176.117 -0.631 0.000 0.989 79 I CA -0.568 60.477 61.300 -0.426 0.000 1.188 79 I CB 1.432 39.443 38.000 0.018 0.000 1.342 79 I HN 0.629 nan 8.210 nan 0.000 0.457 80 N N 4.498 122.847 118.700 -0.585 0.000 2.607 80 N HA 0.256 4.996 4.740 -0.000 0.000 0.271 80 N C -0.545 174.847 175.510 -0.197 0.000 1.142 80 N CA -0.364 52.400 53.050 -0.478 0.000 0.810 80 N CB 1.130 39.297 38.487 -0.533 0.000 1.306 80 N HN 0.661 nan 8.380 nan 0.000 0.536 81 T N -0.208 114.301 114.554 -0.075 0.000 2.849 81 T HA 0.641 4.991 4.350 -0.000 0.000 0.284 81 T C 0.407 175.123 174.700 0.027 0.000 1.004 81 T CA -0.511 61.601 62.100 0.021 0.000 1.021 81 T CB 1.156 70.091 68.868 0.112 0.000 1.013 81 T HN 0.482 nan 8.240 nan 0.000 0.527 82 T N -2.108 112.467 114.554 0.035 0.000 2.893 82 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 82 T C 1.253 175.978 174.700 0.041 0.000 1.028 82 T CA -0.315 61.807 62.100 0.037 0.000 0.995 82 T CB 1.645 70.518 68.868 0.008 0.000 1.051 82 T HN 0.728 nan 8.240 nan 0.000 0.470 83 S N 1.465 117.196 115.700 0.052 0.000 2.474 83 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 83 S C 1.606 176.219 174.600 0.022 0.000 0.997 83 S CA 0.448 58.678 58.200 0.050 0.000 0.949 83 S CB -0.646 62.593 63.200 0.066 0.000 0.766 83 S HN 0.790 nan 8.310 nan 0.000 0.517 84 Q N 0.930 120.727 119.800 -0.005 0.000 2.230 84 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 84 Q C 2.174 178.149 176.000 -0.041 0.000 0.963 84 Q CA 1.064 56.846 55.803 -0.035 0.000 0.866 84 Q CB -0.379 28.312 28.738 -0.078 0.000 0.931 84 Q HN 0.776 nan 8.270 nan 0.000 0.452 85 A N 0.732 123.538 122.820 -0.024 0.000 2.235 85 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 85 A C 0.932 178.524 177.584 0.014 0.000 1.172 85 A CA 0.919 52.951 52.037 -0.008 0.000 0.786 85 A CB -0.282 18.724 19.000 0.012 0.000 0.804 85 A HN 0.406 nan 8.150 nan 0.000 0.479 86 G N -0.041 108.769 108.800 0.015 0.000 2.362 86 G HA2 0.059 4.019 3.960 -0.000 0.000 0.517 86 G HA3 0.059 4.019 3.960 -0.000 0.000 0.517 86 G C -0.917 174.001 174.900 0.030 0.000 1.256 86 G CA -0.301 44.812 45.100 0.023 0.000 1.027 86 G HN 0.729 nan 8.290 nan 0.000 0.491 87 D N 0.432 120.849 120.400 0.029 0.000 2.382 87 D HA 0.134 4.774 4.640 -0.000 0.000 0.259 87 D C 1.094 177.418 176.300 0.040 0.000 1.224 87 D CA 0.408 54.428 54.000 0.034 0.000 0.894 87 D CB 1.060 41.874 40.800 0.024 0.000 1.127 87 D HN 0.670 nan 8.370 nan 0.000 0.487 88 E N 2.225 122.462 120.200 0.061 0.000 2.160 88 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 88 E C 1.823 178.462 176.600 0.065 0.000 0.991 88 E CA 0.777 57.227 56.400 0.084 0.000 0.810 88 E CB 0.095 29.870 29.700 0.125 0.000 0.742 88 E HN 0.653 nan 8.360 nan 0.000 0.466 89 I N 1.164 121.755 120.570 0.035 0.000 2.113 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 89 I C 2.625 178.697 176.117 -0.074 0.000 1.070 89 I CA 1.144 62.433 61.300 -0.018 0.000 1.332 89 I CB -0.380 37.607 38.000 -0.022 0.000 1.044 89 I HN 0.078 nan 8.210 nan 0.000 0.402 90 A N 0.728 123.515 122.820 -0.055 0.000 1.933 90 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 90 A C 2.276 179.830 177.584 -0.050 0.000 1.175 90 A CA 1.537 53.530 52.037 -0.072 0.000 0.628 90 A CB -0.795 18.181 19.000 -0.039 0.000 0.814 90 A HN 0.412 nan 8.150 nan 0.000 0.444 91 I N -0.632 119.936 120.570 -0.003 0.000 2.233 91 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 91 I C 2.711 178.860 176.117 0.053 0.000 1.093 91 I CA 1.044 62.364 61.300 0.033 0.000 1.380 91 I CB -0.610 37.423 38.000 0.056 0.000 1.067 91 I HN 0.383 nan 8.210 nan 0.000 0.413 92 G N 0.788 109.619 108.800 0.052 0.000 2.450 92 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 92 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 92 G C 1.753 176.639 174.900 -0.023 0.000 1.130 92 G CA 0.592 45.733 45.100 0.067 0.000 0.760 92 G HN 0.296 nan 8.290 nan 0.000 0.557 93 K N 0.196 120.504 120.400 -0.152 0.000 2.007 93 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 93 K C 2.154 178.690 176.600 -0.106 0.000 1.047 93 K CA 1.118 57.198 56.287 -0.344 0.000 0.937 93 K CB -0.186 31.910 32.500 -0.674 0.000 0.718 93 K HN 0.080 nan 8.250 nan 0.000 0.438 94 D N 1.318 121.687 120.400 -0.051 0.000 2.158 94 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 94 D C 1.953 178.327 176.300 0.123 0.000 0.995 94 D CA 1.090 55.110 54.000 0.033 0.000 0.846 94 D CB -0.132 40.691 40.800 0.039 0.000 0.941 94 D HN 0.146 nan 8.370 nan 0.000 0.456 95 L N 0.489 121.820 121.223 0.179 0.000 2.056 95 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 95 L C 2.581 179.605 176.870 0.257 0.000 1.078 95 L CA 1.012 56.071 54.840 0.364 0.000 0.749 95 L CB -0.343 41.977 42.059 0.436 0.000 0.901 95 L HN -0.038 nan 8.230 nan 0.000 0.433 96 A N -0.218 122.681 122.820 0.131 0.000 1.930 96 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 96 A C 1.910 179.462 177.584 -0.052 0.000 1.175 96 A CA 1.850 53.854 52.037 -0.055 0.000 0.627 96 A CB -0.423 18.604 19.000 0.046 0.000 0.815 96 A HN 0.342 nan 8.150 nan 0.000 0.443 97 D N 0.146 120.584 120.400 0.062 0.000 2.117 97 D HA -0.018 4.622 4.640 -0.000 0.000 0.198 97 D C 2.275 178.566 176.300 -0.016 0.000 0.982 97 D CA 1.468 55.492 54.000 0.040 0.000 0.828 97 D CB -0.499 40.349 40.800 0.081 0.000 0.967 97 D HN 0.401 nan 8.370 nan 0.000 0.464 98 A N 1.225 124.062 122.820 0.028 0.000 1.883 98 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 98 A C 2.325 179.772 177.584 -0.229 0.000 1.186 98 A CA 2.412 54.488 52.037 0.066 0.000 0.624 98 A CB -0.759 18.476 19.000 0.392 0.000 0.822 98 A HN 0.242 nan 8.150 nan 0.000 0.444 99 A N -0.444 121.947 122.820 -0.716 0.000 1.930 99 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 99 A C 2.136 179.508 177.584 -0.354 0.000 1.175 99 A CA 1.965 53.431 52.037 -0.951 0.000 0.627 99 A CB -0.444 18.046 19.000 -0.851 0.000 0.815 99 A HN 0.569 nan 8.150 nan 0.000 0.443 100 K N -0.347 119.909 120.400 -0.241 0.000 2.002 100 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 100 K C 2.234 178.782 176.600 -0.087 0.000 1.048 100 K CA 1.450 57.653 56.287 -0.140 0.000 0.930 100 K CB -0.229 32.200 32.500 -0.118 0.000 0.714 100 K HN 0.393 nan 8.250 nan 0.000 0.438 101 R N -0.080 120.380 120.500 -0.067 0.000 2.152 101 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 101 R C 2.254 178.545 176.300 -0.014 0.000 1.117 101 R CA 0.960 57.044 56.100 -0.027 0.000 0.981 101 R CB -0.243 30.054 30.300 -0.004 0.000 0.870 101 R HN 0.283 nan 8.270 nan 0.000 0.451 102 A N 0.226 123.029 122.820 -0.028 0.000 1.930 102 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 102 A C 1.880 179.473 177.584 0.014 0.000 1.175 102 A CA 1.419 53.463 52.037 0.012 0.000 0.627 102 A CB -0.566 18.452 19.000 0.029 0.000 0.815 102 A HN 0.457 nan 8.150 nan 0.000 0.443 103 G N -1.649 107.147 108.800 -0.007 0.000 2.196 103 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.268 103 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.268 103 G C 0.934 175.862 174.900 0.046 0.000 0.975 103 G CA 1.853 46.960 45.100 0.012 0.000 0.648 103 G HN 1.514 nan 8.290 nan 0.000 0.538 104 T N -1.787 112.807 114.554 0.068 0.000 3.085 104 T HA 0.568 4.918 4.350 -0.000 0.000 0.264 104 T C 0.747 175.549 174.700 0.171 0.000 1.019 104 T CA -0.239 61.942 62.100 0.135 0.000 0.910 104 T CB 0.391 69.351 68.868 0.154 0.000 1.059 104 T HN 0.260 nan 8.240 nan 0.000 0.542 105 I N 2.899 123.541 120.570 0.121 0.000 2.436 105 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 105 I C 1.079 177.299 176.117 0.171 0.000 1.083 105 I CA 0.078 61.475 61.300 0.162 0.000 1.372 105 I CB 0.599 38.690 38.000 0.151 0.000 1.408 105 I HN 0.353 nan 8.210 nan 0.000 0.516 106 Q N 4.301 124.225 119.800 0.207 0.000 2.396 106 Q HA 0.149 4.489 4.340 -0.000 0.000 0.209 106 Q C 0.107 176.266 176.000 0.264 0.000 0.906 106 Q CA 0.484 56.397 55.803 0.183 0.000 0.927 106 Q CB 0.730 29.559 28.738 0.152 0.000 1.069 106 Q HN 0.641 nan 8.270 nan 0.000 0.523 107 H N -0.689 118.516 119.070 0.224 0.000 3.240 107 H HA 0.151 4.707 4.556 -0.000 0.000 0.329 107 H C -2.126 173.442 175.328 0.400 0.000 1.024 107 H CA -0.725 55.504 56.048 0.302 0.000 1.487 107 H CB 1.051 31.042 29.762 0.381 0.000 1.909 107 H HN 0.043 nan 8.280 nan 0.000 0.465 108 Y N 6.895 127.411 120.300 0.360 0.000 2.478 108 Y HA 0.370 4.920 4.550 -0.000 0.000 0.329 108 Y C -0.967 175.008 175.900 0.125 0.000 0.967 108 Y CA -0.702 57.539 58.100 0.236 0.000 1.255 108 Y CB 0.288 38.844 38.460 0.161 0.000 1.103 108 Y HN 0.500 nan 8.280 nan 0.000 0.497 109 I N 7.436 128.057 120.570 0.085 0.000 2.312 109 I HA 0.111 4.280 4.170 -0.000 0.000 0.291 109 I C -1.001 175.209 176.117 0.154 0.000 1.031 109 I CA -0.636 60.665 61.300 0.001 0.000 1.293 109 I CB 0.491 38.371 38.000 -0.199 0.000 1.403 109 I HN 0.542 nan 8.210 nan 0.000 0.484 110 Y N 6.158 126.530 120.300 0.120 0.000 2.352 110 Y HA 0.348 4.898 4.550 -0.000 0.000 0.339 110 Y C 0.193 176.218 175.900 0.208 0.000 0.992 110 Y CA -0.563 57.669 58.100 0.220 0.000 1.100 110 Y CB 1.771 40.539 38.460 0.513 0.000 1.192 110 Y HN 0.470 nan 8.280 nan 0.000 0.458 111 S N 4.652 119.979 115.700 -0.622 0.000 2.416 111 S HA 0.379 4.849 4.470 -0.000 0.000 0.287 111 S C -0.279 173.921 174.600 -0.667 0.000 1.139 111 S CA -0.201 57.744 58.200 -0.425 0.000 1.058 111 S CB -0.110 62.925 63.200 -0.276 0.000 0.967 111 S HN 0.747 nan 8.310 nan 0.000 0.495 112 S N 4.244 119.685 115.700 -0.432 0.000 2.747 112 S HA 0.854 5.324 4.470 -0.000 0.000 0.300 112 S C -0.984 173.188 174.600 -0.713 0.000 1.121 112 S CA -0.695 57.238 58.200 -0.445 0.000 0.995 112 S CB 0.610 63.591 63.200 -0.365 0.000 1.113 112 S HN 0.724 nan 8.310 nan 0.000 0.547 113 M N 2.465 121.827 119.600 -0.397 0.000 2.465 113 M HA 0.437 4.917 4.480 -0.000 0.000 0.284 113 M C -2.756 173.656 176.300 0.187 0.000 1.212 113 M CA -2.056 53.154 55.300 -0.150 0.000 0.910 113 M CB 1.926 34.425 32.600 -0.169 0.000 1.725 113 M HN 0.444 nan 8.290 nan 0.000 0.477 114 P HA 0.186 nan 4.420 nan 0.000 0.274 114 P C -0.879 176.583 177.300 0.269 0.000 1.256 114 P CA -0.036 63.202 63.100 0.230 0.000 0.795 114 P CB 0.861 32.597 31.700 0.061 0.000 1.038 115 D N -0.623 119.888 120.400 0.185 0.000 2.462 115 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 115 D C 0.819 177.250 176.300 0.220 0.000 1.117 115 D CA -0.440 53.685 54.000 0.209 0.000 0.900 115 D CB -0.227 40.621 40.800 0.080 0.000 1.039 115 D HN 0.210 nan 8.370 nan 0.000 0.516 116 H N 0.709 119.977 119.070 0.330 0.000 2.460 116 H HA -0.159 4.397 4.556 -0.000 0.000 0.297 116 H C 2.085 177.633 175.328 0.367 0.000 1.103 116 H CA 1.941 58.255 56.048 0.444 0.000 1.292 116 H CB 0.221 30.166 29.762 0.306 0.000 1.376 116 H HN 0.371 nan 8.280 nan 0.000 0.531 117 S N -0.086 115.763 115.700 0.247 0.000 2.547 117 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 117 S C 1.596 176.120 174.600 -0.126 0.000 0.980 117 S CA 0.615 58.858 58.200 0.071 0.000 0.941 117 S CB -0.238 62.987 63.200 0.042 0.000 0.763 117 S HN 0.397 nan 8.310 nan 0.000 0.532 118 L N -0.706 120.336 121.223 -0.302 0.000 2.607 118 L HA 0.298 4.638 4.340 -0.000 0.000 0.228 118 L C 0.397 176.709 176.870 -0.930 0.000 1.123 118 L CA 0.280 54.711 54.840 -0.680 0.000 0.890 118 L CB -0.121 41.352 42.059 -0.978 0.000 1.103 118 L HN 0.347 nan 8.230 nan 0.000 0.468 119 Y N -0.905 119.337 120.300 -0.096 0.000 2.767 119 Y HA 0.553 5.103 4.550 -0.000 0.000 0.254 119 Y C 0.863 176.473 175.900 -0.482 0.000 1.133 119 Y CA -0.528 57.490 58.100 -0.137 0.000 1.225 119 Y CB 1.004 39.488 38.460 0.041 0.000 1.312 119 Y HN -0.030 nan 8.280 nan 0.000 0.560 120 G N 0.355 108.747 108.800 -0.681 0.000 2.322 120 G HA2 0.247 4.207 3.960 -0.000 0.000 0.295 120 G HA3 0.247 4.207 3.960 -0.000 0.000 0.295 120 G C -3.054 171.150 174.900 -1.160 0.000 1.369 120 G CA -1.123 43.130 45.100 -1.412 0.000 0.821 120 G HN -0.307 nan 8.290 nan 0.000 0.536 121 P HA 0.217 nan 4.420 nan 0.000 0.231 121 P C -0.960 175.990 177.300 -0.584 0.000 1.756 121 P CA 0.151 62.882 63.100 -0.614 0.000 0.990 121 P CB -0.338 31.131 31.700 -0.384 0.000 1.973 122 W N 1.784 122.945 121.300 -0.233 0.000 2.962 122 W HA 0.411 5.071 4.660 -0.000 0.000 0.341 122 W C -2.237 174.205 176.519 -0.129 0.000 1.155 122 W CA -2.570 54.609 57.345 -0.276 0.000 1.165 122 W CB 0.630 29.987 29.460 -0.172 0.000 1.435 122 W HN -0.003 nan 8.180 nan 0.000 0.546 123 P HA 0.412 nan 4.420 nan 0.000 0.278 123 P C -0.803 176.571 177.300 0.124 0.000 1.258 123 P CA -0.340 62.814 63.100 0.089 0.000 0.811 123 P CB 1.268 32.997 31.700 0.050 0.000 1.063 124 A N 1.990 124.871 122.820 0.102 0.000 2.302 124 A HA 0.322 4.642 4.320 -0.000 0.000 0.295 124 A C 0.247 177.885 177.584 0.091 0.000 1.235 124 A CA -0.546 51.575 52.037 0.140 0.000 0.876 124 A CB -0.409 18.662 19.000 0.119 0.000 1.133 124 A HN 0.348 nan 8.150 nan 0.000 0.533 125 V N 6.834 126.813 119.914 0.108 0.000 2.425 125 V HA 0.048 4.168 4.120 -0.000 0.000 0.276 125 V C -0.787 175.286 176.094 -0.035 0.000 1.017 125 V CA -0.460 61.782 62.300 -0.098 0.000 1.062 125 V CB 0.575 32.183 31.823 -0.358 0.000 0.997 125 V HN 0.906 nan 8.190 nan 0.000 0.476 126 P HA -0.211 nan 4.420 nan 0.000 0.217 126 P C 1.098 178.427 177.300 0.048 0.000 1.151 126 P CA 1.694 64.798 63.100 0.008 0.000 0.849 126 P CB 0.211 31.905 31.700 -0.010 0.000 0.787 127 M N -3.462 116.124 119.600 -0.023 0.000 2.530 127 M HA 0.092 4.572 4.480 -0.000 0.000 0.231 127 M C 0.865 177.399 176.300 0.389 0.000 1.180 127 M CA 0.376 55.743 55.300 0.112 0.000 0.985 127 M CB -0.105 32.541 32.600 0.077 0.000 1.623 127 M HN 0.020 nan 8.290 nan 0.000 0.475 128 W N -0.388 120.991 121.300 0.132 0.000 4.332 128 W HA 0.393 5.053 4.660 -0.000 0.000 0.205 128 W C 2.371 178.993 176.519 0.172 0.000 0.907 128 W CA 0.282 57.714 57.345 0.145 0.000 2.184 128 W CB -1.375 28.184 29.460 0.165 0.000 0.933 128 W HN 0.123 nan 8.180 nan 0.000 0.867 129 A N 2.319 125.409 122.820 0.450 0.000 1.940 129 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 129 A C 0.067 177.833 177.584 0.303 0.000 1.190 129 A CA 2.790 55.030 52.037 0.340 0.000 0.647 129 A CB -2.225 16.930 19.000 0.259 0.000 0.821 129 A HN 0.196 nan 8.150 nan 0.000 0.457 130 P HA -0.168 nan 4.420 nan 0.000 0.219 130 P C 0.885 178.320 177.300 0.226 0.000 1.146 130 P CA 1.467 64.687 63.100 0.201 0.000 0.808 130 P CB -0.193 31.600 31.700 0.154 0.000 0.779 131 K N -1.299 119.272 120.400 0.285 0.000 2.209 131 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 131 K C 1.984 178.785 176.600 0.336 0.000 1.048 131 K CA 0.959 57.457 56.287 0.350 0.000 0.940 131 K CB -0.614 32.063 32.500 0.296 0.000 0.729 131 K HN 0.094 nan 8.250 nan 0.000 0.451 132 F N 1.990 122.030 119.950 0.150 0.000 2.234 132 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 132 F C 2.004 177.829 175.800 0.042 0.000 1.087 132 F CA 1.260 59.321 58.000 0.101 0.000 1.340 132 F CB -0.316 38.764 39.000 0.134 0.000 1.031 132 F HN -0.109 nan 8.300 nan 0.000 0.500 133 T N -0.237 114.320 114.554 0.005 0.000 2.777 133 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 133 T C 2.238 176.849 174.700 -0.147 0.000 1.040 133 T CA 1.592 63.628 62.100 -0.106 0.000 1.141 133 T CB -0.598 68.268 68.868 -0.003 0.000 0.868 133 T HN 0.093 nan 8.240 nan 0.000 0.444 134 V N 1.537 121.381 119.914 -0.117 0.000 2.343 134 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 134 V C 2.534 178.419 176.094 -0.349 0.000 1.051 134 V CA 1.807 63.968 62.300 -0.232 0.000 1.036 134 V CB -0.589 31.040 31.823 -0.324 0.000 0.654 134 V HN 0.562 nan 8.190 nan 0.000 0.451 135 E N 0.741 120.736 120.200 -0.342 0.000 2.058 135 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 135 E C 2.000 178.316 176.600 -0.474 0.000 0.997 135 E CA 2.093 58.237 56.400 -0.426 0.000 0.801 135 E CB -0.234 29.203 29.700 -0.438 0.000 0.746 135 E HN 0.769 nan 8.360 nan 0.000 0.450 136 N N -0.988 117.418 118.700 -0.490 0.000 2.120 136 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 136 N C 1.784 177.170 175.510 -0.206 0.000 1.024 136 N CA 1.188 54.000 53.050 -0.396 0.000 0.852 136 N CB -0.240 37.969 38.487 -0.463 0.000 1.003 136 N HN 0.220 nan 8.380 nan 0.000 0.424 137 Y N 1.610 121.754 120.300 -0.261 0.000 2.200 137 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 137 Y C 2.171 177.964 175.900 -0.178 0.000 1.137 137 Y CA 0.968 58.953 58.100 -0.191 0.000 1.163 137 Y CB -0.309 38.045 38.460 -0.177 0.000 0.988 137 Y HN -0.177 nan 8.280 nan 0.000 0.518 138 V N 0.740 120.609 119.914 -0.075 0.000 2.287 138 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 138 V C 2.334 178.376 176.094 -0.087 0.000 1.053 138 V CA 2.448 64.680 62.300 -0.114 0.000 1.027 138 V CB -0.574 31.270 31.823 0.035 0.000 0.646 138 V HN 0.368 nan 8.190 nan 0.000 0.447 139 R N -0.420 120.070 120.500 -0.017 0.000 2.120 139 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 139 R C 2.390 178.628 176.300 -0.104 0.000 1.123 139 R CA 1.569 57.673 56.100 0.006 0.000 0.975 139 R CB -0.346 29.942 30.300 -0.020 0.000 0.866 139 R HN 0.612 nan 8.270 nan 0.000 0.446 140 Q N 0.956 120.632 119.800 -0.207 0.000 2.167 140 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 140 Q C 1.683 177.507 176.000 -0.292 0.000 0.970 140 Q CA 1.035 56.681 55.803 -0.261 0.000 0.855 140 Q CB 0.143 28.667 28.738 -0.357 0.000 0.911 140 Q HN 0.386 nan 8.270 nan 0.000 0.438 141 L N -0.664 120.351 121.223 -0.347 0.000 2.599 141 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 141 L C 1.225 177.992 176.870 -0.171 0.000 1.141 141 L CA 0.545 55.212 54.840 -0.288 0.000 0.877 141 L CB -0.109 41.758 42.059 -0.321 0.000 1.009 141 L HN 0.537 nan 8.230 nan 0.000 0.447 142 G N 0.668 109.390 108.800 -0.129 0.000 2.148 142 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 142 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 142 G C 0.256 175.125 174.900 -0.051 0.000 0.981 142 G CA -0.218 44.839 45.100 -0.071 0.000 0.670 142 G HN 0.248 nan 8.290 nan 0.000 0.528 143 L N 2.285 123.461 121.223 -0.078 0.000 2.462 143 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 143 L C -1.156 175.732 176.870 0.029 0.000 1.166 143 L CA -1.564 53.242 54.840 -0.057 0.000 0.880 143 L CB 0.450 42.400 42.059 -0.181 0.000 1.142 143 L HN 0.025 nan 8.230 nan 0.000 0.473 144 P HA 0.040 nan 4.420 nan 0.000 0.266 144 P C -0.847 176.564 177.300 0.185 0.000 1.215 144 P CA 0.042 63.197 63.100 0.092 0.000 0.763 144 P CB 0.808 32.550 31.700 0.069 0.000 0.806 145 S N 2.007 117.799 115.700 0.153 0.000 2.625 145 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 145 S C -0.816 173.737 174.600 -0.079 0.000 1.161 145 S CA -0.663 57.601 58.200 0.106 0.000 0.820 145 S CB 1.740 64.915 63.200 -0.043 0.000 1.137 145 S HN 0.353 nan 8.310 nan 0.000 0.470 146 T N 1.309 115.660 114.554 -0.339 0.000 2.916 146 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 146 T C -1.785 172.524 174.700 -0.651 0.000 1.119 146 T CA -0.445 61.471 62.100 -0.306 0.000 1.008 146 T CB 0.762 69.687 68.868 0.094 0.000 1.129 146 T HN 0.502 nan 8.240 nan 0.000 0.480 147 F N 1.774 121.903 119.950 0.298 0.000 2.477 147 F HA 0.584 5.111 4.527 -0.000 0.000 0.335 147 F C 0.195 176.157 175.800 0.270 0.000 1.130 147 F CA -1.221 56.956 58.000 0.296 0.000 0.948 147 F CB 1.480 40.712 39.000 0.387 0.000 1.154 147 F HN 0.369 nan 8.300 nan 0.000 0.439 148 V N 0.516 120.580 119.914 0.250 0.000 2.435 148 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 148 V C -1.349 174.814 176.094 0.114 0.000 1.030 148 V CA -0.883 61.517 62.300 0.165 0.000 0.881 148 V CB 1.065 32.900 31.823 0.020 0.000 0.983 148 V HN 0.571 nan 8.190 nan 0.000 0.445 149 Y N 3.177 123.389 120.300 -0.146 0.000 2.342 149 Y HA 0.751 5.301 4.550 -0.000 0.000 0.338 149 Y C 0.732 176.546 175.900 -0.144 0.000 0.965 149 Y CA -0.439 57.508 58.100 -0.254 0.000 1.159 149 Y CB 1.539 39.549 38.460 -0.749 0.000 1.157 149 Y HN 1.030 nan 8.280 nan 0.000 0.486 150 A N 2.702 125.613 122.820 0.151 0.000 2.363 150 A HA 0.620 4.940 4.320 -0.000 0.000 0.270 150 A C 0.804 178.577 177.584 0.316 0.000 1.121 150 A CA 0.144 52.303 52.037 0.204 0.000 0.800 150 A CB -0.018 19.082 19.000 0.167 0.000 1.052 150 A HN 0.879 nan 8.150 nan 0.000 0.493 151 G N 0.614 109.523 108.800 0.181 0.000 2.588 151 G HA2 0.481 4.441 3.960 -0.000 0.000 0.281 151 G HA3 0.481 4.441 3.960 -0.000 0.000 0.281 151 G C 0.034 174.727 174.900 -0.345 0.000 1.236 151 G CA -0.891 44.139 45.100 -0.118 0.000 0.969 151 G HN 0.764 nan 8.290 nan 0.000 0.504 152 I N 0.376 120.474 120.570 -0.787 0.000 2.618 152 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 152 I C -0.318 175.620 176.117 -0.298 0.000 1.146 152 I CA -0.339 60.489 61.300 -0.787 0.000 1.425 152 I CB 0.277 37.477 38.000 -1.332 0.000 1.383 152 I HN 0.228 nan 8.210 nan 0.000 0.562 153 Y N 5.613 125.750 120.300 -0.272 0.000 2.511 153 Y HA 0.028 4.578 4.550 -0.000 0.000 0.332 153 Y C 1.464 177.262 175.900 -0.169 0.000 1.177 153 Y CA -0.509 57.493 58.100 -0.163 0.000 1.422 153 Y CB -0.176 38.180 38.460 -0.173 0.000 1.271 153 Y HN 0.495 nan 8.280 nan 0.000 0.550 154 N N 1.957 120.666 118.700 0.015 0.000 2.244 154 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 154 N C 1.227 176.399 175.510 -0.563 0.000 1.016 154 N CA 1.209 54.070 53.050 -0.316 0.000 0.866 154 N CB -0.224 37.896 38.487 -0.612 0.000 0.980 154 N HN 0.701 nan 8.380 nan 0.000 0.430 155 N N 0.604 119.112 118.700 -0.321 0.000 2.434 155 N HA -0.011 4.729 4.740 -0.000 0.000 0.196 155 N C 0.437 175.986 175.510 0.065 0.000 1.183 155 N CA 0.132 53.179 53.050 -0.005 0.000 0.849 155 N CB -0.171 38.411 38.487 0.159 0.000 0.992 155 N HN 0.046 nan 8.380 nan 0.000 0.460 156 N N 0.484 119.102 118.700 -0.137 0.000 2.270 156 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 156 N C -0.256 175.227 175.510 -0.045 0.000 1.016 156 N CA 0.345 53.260 53.050 -0.226 0.000 0.870 156 N CB -0.270 37.671 38.487 -0.909 0.000 0.979 156 N HN 0.163 nan 8.380 nan 0.000 0.431 157 F N 0.845 120.845 119.950 0.082 0.000 2.572 157 F HA 0.120 4.647 4.527 -0.000 0.000 0.370 157 F C 1.287 177.377 175.800 0.483 0.000 1.103 157 F CA 0.444 58.557 58.000 0.189 0.000 1.286 157 F CB 0.517 39.508 39.000 -0.015 0.000 1.105 157 F HN -0.261 nan 8.300 nan 0.000 0.583 158 T N 0.320 115.301 114.554 0.711 0.000 2.827 158 T HA 0.294 4.644 4.350 -0.000 0.000 0.328 158 T C 0.350 175.356 174.700 0.511 0.000 1.598 158 T CA -0.109 62.361 62.100 0.616 0.000 1.043 158 T CB 0.973 70.130 68.868 0.483 0.000 1.447 158 T HN 0.568 nan 8.240 nan 0.000 0.491 159 S N 2.397 118.343 115.700 0.409 0.000 2.558 159 S HA 0.316 4.786 4.470 -0.000 0.000 0.217 159 S C 0.834 175.567 174.600 0.221 0.000 0.975 159 S CA -0.295 58.110 58.200 0.341 0.000 0.912 159 S CB -0.567 62.839 63.200 0.342 0.000 0.776 159 S HN 0.603 nan 8.310 nan 0.000 0.526 160 L N 2.593 123.944 121.223 0.213 0.000 2.467 160 L HA 0.282 4.622 4.340 -0.000 0.000 0.270 160 L C -1.819 175.041 176.870 -0.016 0.000 1.205 160 L CA -1.942 52.932 54.840 0.057 0.000 0.828 160 L CB -0.072 42.000 42.059 0.022 0.000 1.101 160 L HN 0.030 nan 8.230 nan 0.000 0.479 161 P HA -0.036 nan 4.420 nan 0.000 0.237 161 P C -1.115 176.099 177.300 -0.145 0.000 1.701 161 P CA 0.296 63.328 63.100 -0.113 0.000 0.955 161 P CB -0.435 31.196 31.700 -0.116 0.000 1.937 162 Y N 1.161 121.555 120.300 0.157 0.000 2.342 162 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 162 Y C -1.668 174.347 175.900 0.191 0.000 1.067 162 Y CA -2.979 55.231 58.100 0.185 0.000 1.128 162 Y CB 0.145 38.734 38.460 0.214 0.000 1.200 162 Y HN 0.096 nan 8.280 nan 0.000 0.464 163 P HA -0.040 nan 4.420 nan 0.000 0.264 163 P C 0.458 177.866 177.300 0.180 0.000 1.183 163 P CA 0.457 63.678 63.100 0.202 0.000 0.763 163 P CB 0.540 32.310 31.700 0.117 0.000 0.807 164 L N 2.712 123.958 121.223 0.039 0.000 4.596 164 L HA -0.276 4.064 4.340 -0.000 0.000 0.380 164 L C 0.294 177.076 176.870 -0.146 0.000 0.745 164 L CA 2.011 56.761 54.840 -0.150 0.000 2.543 164 L CB -1.647 40.186 42.059 -0.376 0.000 0.940 164 L HN 0.391 nan 8.230 nan 0.000 0.663 165 F N 0.640 120.779 119.950 0.315 0.000 2.908 165 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 165 F C 1.022 176.931 175.800 0.181 0.000 1.211 165 F CA -0.039 58.024 58.000 0.104 0.000 1.291 165 F CB 0.106 38.920 39.000 -0.309 0.000 0.962 165 F HN 0.198 nan 8.300 nan 0.000 0.505 166 Q N 1.665 121.713 119.800 0.413 0.000 2.314 166 Q HA 0.235 4.575 4.340 -0.000 0.000 0.257 166 Q C -0.067 176.111 176.000 0.296 0.000 0.975 166 Q CA -0.360 55.655 55.803 0.354 0.000 0.933 166 Q CB 0.756 29.649 28.738 0.258 0.000 1.195 166 Q HN 0.102 nan 8.270 nan 0.000 0.426 167 M N 4.348 124.091 119.600 0.240 0.000 2.923 167 M HA 0.136 4.616 4.480 -0.000 0.000 0.311 167 M C -0.525 175.965 176.300 0.317 0.000 1.376 167 M CA 0.036 55.367 55.300 0.052 0.000 1.468 167 M CB 0.120 32.507 32.600 -0.354 0.000 1.151 167 M HN 0.675 nan 8.290 nan 0.000 0.517 168 E N 2.639 122.985 120.200 0.244 0.000 2.324 168 E HA 0.085 4.435 4.350 -0.000 0.000 0.271 168 E C -1.019 175.649 176.600 0.113 0.000 1.028 168 E CA -0.420 56.077 56.400 0.162 0.000 0.890 168 E CB 0.809 30.510 29.700 0.002 0.000 1.004 168 E HN 0.469 nan 8.360 nan 0.000 0.431 169 L N 6.332 127.496 121.223 -0.098 0.000 2.283 169 L HA 0.209 4.549 4.340 -0.000 0.000 0.287 169 L C -0.510 176.163 176.870 -0.329 0.000 1.073 169 L CA -0.197 54.262 54.840 -0.635 0.000 0.822 169 L CB 0.652 42.274 42.059 -0.729 0.000 1.186 169 L HN 0.625 nan 8.230 nan 0.000 0.436 170 M N 6.068 125.485 119.600 -0.306 0.000 2.163 170 M HA 0.299 4.779 4.480 -0.000 0.000 0.305 170 M C -1.176 175.036 176.300 -0.147 0.000 1.166 170 M CA -2.250 52.953 55.300 -0.162 0.000 1.132 170 M CB -0.457 32.079 32.600 -0.107 0.000 1.413 170 M HN 0.324 nan 8.290 nan 0.000 0.478 171 P HA -0.170 nan 4.420 nan 0.000 0.216 171 P C 0.352 177.612 177.300 -0.066 0.000 1.153 171 P CA 1.397 64.460 63.100 -0.063 0.000 0.858 171 P CB -0.081 31.596 31.700 -0.038 0.000 0.789 172 D N -1.421 118.939 120.400 -0.066 0.000 2.346 172 D HA 0.070 4.710 4.640 -0.000 0.000 0.248 172 D C 1.296 177.549 176.300 -0.078 0.000 1.173 172 D CA 0.434 54.401 54.000 -0.055 0.000 0.878 172 D CB -1.315 39.463 40.800 -0.037 0.000 0.919 172 D HN 0.232 nan 8.370 nan 0.000 0.513 173 G N -0.786 107.936 108.800 -0.132 0.000 2.168 173 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 173 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 173 G C 0.504 175.244 174.900 -0.267 0.000 0.977 173 G CA 0.695 45.685 45.100 -0.184 0.000 0.659 173 G HN 0.521 nan 8.290 nan 0.000 0.533 174 T N -0.178 114.239 114.554 -0.229 0.000 2.881 174 T HA 0.675 5.025 4.350 -0.000 0.000 0.278 174 T C -0.364 174.143 174.700 -0.323 0.000 0.982 174 T CA 0.049 62.051 62.100 -0.163 0.000 0.989 174 T CB 1.022 69.862 68.868 -0.047 0.000 1.058 174 T HN 0.161 nan 8.240 nan 0.000 0.529 175 F N 0.779 120.695 119.950 -0.056 0.000 2.546 175 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 175 F C 0.486 176.276 175.800 -0.016 0.000 1.076 175 F CA -0.802 57.153 58.000 -0.074 0.000 0.928 175 F CB 1.897 40.823 39.000 -0.123 0.000 1.189 175 F HN 0.440 nan 8.300 nan 0.000 0.465 176 E N 1.774 122.108 120.200 0.222 0.000 2.274 176 E HA 0.129 4.479 4.350 -0.000 0.000 0.269 176 E C -2.017 174.728 176.600 0.242 0.000 0.891 176 E CA -0.734 55.793 56.400 0.211 0.000 0.784 176 E CB 1.932 31.754 29.700 0.202 0.000 1.225 176 E HN 0.531 nan 8.360 nan 0.000 0.412 177 W N 5.105 126.476 121.300 0.119 0.000 2.329 177 W HA 0.325 4.985 4.660 -0.000 0.000 0.312 177 W C -1.113 175.507 176.519 0.168 0.000 1.054 177 W CA -0.597 56.836 57.345 0.148 0.000 1.245 177 W CB 0.341 29.939 29.460 0.230 0.000 1.255 177 W HN 0.541 nan 8.180 nan 0.000 0.436 178 H N 4.856 123.871 119.070 -0.093 0.000 2.481 178 H HA 0.804 5.360 4.556 -0.000 0.000 0.333 178 H C -0.236 174.810 175.328 -0.470 0.000 1.066 178 H CA -0.900 54.888 56.048 -0.434 0.000 1.209 178 H CB 1.578 31.211 29.762 -0.216 0.000 1.445 178 H HN 0.502 nan 8.280 nan 0.000 0.488 179 A N 3.723 126.227 122.820 -0.527 0.000 2.599 179 A HA 0.369 4.689 4.320 -0.000 0.000 0.290 179 A C -2.503 174.870 177.584 -0.350 0.000 1.101 179 A CA -1.433 50.365 52.037 -0.397 0.000 0.674 179 A CB 1.142 19.902 19.000 -0.401 0.000 1.277 179 A HN 0.435 nan 8.150 nan 0.000 0.419 180 P HA 0.147 nan 4.420 nan 0.000 0.231 180 P C -0.119 177.048 177.300 -0.221 0.000 1.168 180 P CA 0.364 63.260 63.100 -0.340 0.000 0.779 180 P CB -0.074 31.402 31.700 -0.374 0.000 0.844 181 F N 0.872 120.814 119.950 -0.013 0.000 2.595 181 F HA -0.005 4.522 4.527 -0.000 0.000 0.359 181 F C 1.425 177.250 175.800 0.042 0.000 1.147 181 F CA -0.364 57.645 58.000 0.015 0.000 1.341 181 F CB -0.397 38.557 39.000 -0.076 0.000 1.104 181 F HN -0.098 nan 8.300 nan 0.000 0.603 182 D N 5.003 125.543 120.400 0.234 0.000 2.425 182 D HA 0.011 4.651 4.640 -0.000 0.000 0.247 182 D C -1.411 174.931 176.300 0.070 0.000 1.147 182 D CA -1.354 52.728 54.000 0.137 0.000 0.879 182 D CB 1.493 42.356 40.800 0.104 0.000 1.179 182 D HN 0.204 nan 8.370 nan 0.000 0.456 183 P HA -0.128 nan 4.420 nan 0.000 0.218 183 P C 0.261 177.522 177.300 -0.065 0.000 1.148 183 P CA 1.164 64.228 63.100 -0.058 0.000 0.822 183 P CB 0.460 32.248 31.700 0.145 0.000 0.784 184 D N -0.972 119.429 120.400 0.002 0.000 2.398 184 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 184 D C 0.893 177.205 176.300 0.022 0.000 1.094 184 D CA -0.063 53.944 54.000 0.012 0.000 0.839 184 D CB 0.662 41.478 40.800 0.026 0.000 0.963 184 D HN 0.274 nan 8.370 nan 0.000 0.506 185 I N 2.916 123.502 120.570 0.028 0.000 2.396 185 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 185 I C -2.275 173.857 176.117 0.024 0.000 1.056 185 I CA -1.794 59.529 61.300 0.038 0.000 1.365 185 I CB 1.080 39.117 38.000 0.062 0.000 1.407 185 I HN -0.424 nan 8.210 nan 0.000 0.509 186 P HA 0.194 nan 4.420 nan 0.000 0.271 186 P C -0.869 176.402 177.300 -0.047 0.000 1.220 186 P CA 0.094 63.208 63.100 0.022 0.000 0.768 186 P CB 0.522 32.240 31.700 0.030 0.000 0.848 187 L N 5.656 126.813 121.223 -0.109 0.000 2.330 187 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 187 L C -2.180 174.351 176.870 -0.565 0.000 1.013 187 L CA -2.577 52.002 54.840 -0.436 0.000 0.816 187 L CB 2.298 43.906 42.059 -0.752 0.000 1.287 187 L HN 0.186 nan 8.230 nan 0.000 0.435 188 P HA 0.121 nan 4.420 nan 0.000 0.287 188 P C -1.594 175.228 177.300 -0.797 0.000 1.281 188 P CA -0.294 62.463 63.100 -0.572 0.000 0.781 188 P CB 0.455 31.873 31.700 -0.470 0.000 0.903 189 W N 4.088 125.266 121.300 -0.203 0.000 2.647 189 W HA 0.630 5.290 4.660 -0.000 0.000 0.353 189 W C -0.355 176.147 176.519 -0.028 0.000 1.080 189 W CA -0.697 56.558 57.345 -0.150 0.000 1.208 189 W CB 1.639 31.042 29.460 -0.096 0.000 1.396 189 W HN 0.181 nan 8.180 nan 0.000 0.573 190 L N 2.205 123.598 121.223 0.284 0.000 2.526 190 L HA 0.395 4.735 4.340 -0.000 0.000 0.263 190 L C -1.273 175.743 176.870 0.244 0.000 0.943 190 L CA -0.462 54.560 54.840 0.303 0.000 0.859 190 L CB 1.883 44.124 42.059 0.305 0.000 1.313 190 L HN 0.351 nan 8.230 nan 0.000 0.406 191 D N 3.825 124.336 120.400 0.185 0.000 2.441 191 D HA 0.384 5.024 4.640 -0.000 0.000 0.221 191 D C 0.921 177.268 176.300 0.077 0.000 1.156 191 D CA 0.608 54.665 54.000 0.096 0.000 0.896 191 D CB 1.903 42.756 40.800 0.089 0.000 1.028 191 D HN 0.817 nan 8.370 nan 0.000 0.509 192 A N 4.146 126.944 122.820 -0.037 0.000 1.859 192 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 192 A C 1.945 179.469 177.584 -0.100 0.000 1.198 192 A CA 1.469 53.403 52.037 -0.171 0.000 0.629 192 A CB -0.397 18.186 19.000 -0.696 0.000 0.830 192 A HN 0.677 nan 8.150 nan 0.000 0.446 193 E N -1.878 118.280 120.200 -0.070 0.000 2.110 193 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 193 E C 2.029 178.643 176.600 0.023 0.000 0.988 193 E CA 1.102 57.488 56.400 -0.023 0.000 0.804 193 E CB -0.170 29.540 29.700 0.017 0.000 0.745 193 E HN 0.791 nan 8.360 nan 0.000 0.458 194 H N -0.390 118.670 119.070 -0.016 0.000 2.465 194 H HA -0.005 4.551 4.556 -0.000 0.000 0.289 194 H C 0.764 176.090 175.328 -0.003 0.000 1.022 194 H CA 1.200 57.253 56.048 0.010 0.000 1.340 194 H CB 0.654 30.451 29.762 0.058 0.000 1.437 194 H HN 0.176 nan 8.280 nan 0.000 0.539 195 D N -0.508 119.966 120.400 0.124 0.000 2.473 195 D HA 0.026 4.666 4.640 -0.000 0.000 0.230 195 D C 2.223 178.481 176.300 -0.070 0.000 1.097 195 D CA 0.113 54.121 54.000 0.012 0.000 0.861 195 D CB 0.525 41.229 40.800 -0.159 0.000 1.114 195 D HN 0.134 nan 8.370 nan 0.000 0.500 196 V N 1.592 121.478 119.914 -0.047 0.000 2.295 196 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 196 V C 2.605 178.550 176.094 -0.249 0.000 1.049 196 V CA 2.299 64.542 62.300 -0.096 0.000 1.024 196 V CB -0.940 30.829 31.823 -0.090 0.000 0.648 196 V HN 0.228 nan 8.190 nan 0.000 0.447 197 G N 0.520 109.160 108.800 -0.268 0.000 2.480 197 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 197 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 197 G C -0.204 174.456 174.900 -0.400 0.000 1.200 197 G CA 1.265 46.178 45.100 -0.311 0.000 0.782 197 G HN 0.500 nan 8.290 nan 0.000 0.554 198 P HA -0.057 nan 4.420 nan 0.000 0.215 198 P C 2.266 179.229 177.300 -0.561 0.000 1.157 198 P CA 2.133 64.699 63.100 -0.891 0.000 0.868 198 P CB -0.170 30.286 31.700 -2.074 0.000 0.788 199 A N -0.578 122.018 122.820 -0.374 0.000 1.858 199 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 199 A C 2.256 179.691 177.584 -0.248 0.000 1.190 199 A CA 1.553 53.531 52.037 -0.098 0.000 0.617 199 A CB -1.701 17.384 19.000 0.141 0.000 0.827 199 A HN 0.089 nan 8.150 nan 0.000 0.443 200 L N -0.723 120.283 121.223 -0.362 0.000 2.046 200 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 200 L C 2.592 179.207 176.870 -0.425 0.000 1.077 200 L CA 0.782 55.298 54.840 -0.539 0.000 0.747 200 L CB -0.523 41.111 42.059 -0.709 0.000 0.896 200 L HN 0.368 nan 8.230 nan 0.000 0.432 201 L N 0.168 121.244 121.223 -0.245 0.000 2.042 201 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 201 L C 2.519 179.382 176.870 -0.010 0.000 1.076 201 L CA 1.961 56.760 54.840 -0.068 0.000 0.749 201 L CB -0.836 41.153 42.059 -0.116 0.000 0.893 201 L HN 0.369 nan 8.230 nan 0.000 0.432 202 Q N -0.140 119.620 119.800 -0.067 0.000 2.167 202 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 202 Q C 2.121 178.142 176.000 0.034 0.000 0.970 202 Q CA 1.507 57.327 55.803 0.029 0.000 0.855 202 Q CB -0.212 28.567 28.738 0.068 0.000 0.911 202 Q HN 0.591 nan 8.270 nan 0.000 0.438 203 I N -0.532 119.936 120.570 -0.169 0.000 2.252 203 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 203 I C 1.407 177.564 176.117 0.065 0.000 1.102 203 I CA 0.808 61.953 61.300 -0.258 0.000 1.385 203 I CB -0.271 37.352 38.000 -0.629 0.000 1.064 203 I HN 0.159 nan 8.210 nan 0.000 0.414 204 F N 1.219 121.168 119.950 -0.002 0.000 2.186 204 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 204 F C 2.510 178.411 175.800 0.169 0.000 1.090 204 F CA 1.267 59.314 58.000 0.078 0.000 1.307 204 F CB -0.712 38.248 39.000 -0.067 0.000 1.019 204 F HN -0.088 nan 8.300 nan 0.000 0.489 205 K N 0.208 120.800 120.400 0.321 0.000 2.002 205 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 205 K C 1.823 178.568 176.600 0.242 0.000 1.048 205 K CA 1.740 58.173 56.287 0.243 0.000 0.930 205 K CB -0.249 32.364 32.500 0.188 0.000 0.714 205 K HN 0.063 nan 8.250 nan 0.000 0.438 206 D N -0.355 120.217 120.400 0.288 0.000 2.116 206 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 206 D C 0.989 177.428 176.300 0.231 0.000 0.998 206 D CA 1.618 55.788 54.000 0.283 0.000 0.836 206 D CB -0.293 40.806 40.800 0.499 0.000 0.951 206 D HN 0.479 nan 8.370 nan 0.000 0.449 207 G N -0.584 108.424 108.800 0.346 0.000 2.612 207 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 207 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 207 G C -2.103 172.805 174.900 0.015 0.000 1.274 207 G CA -0.206 45.027 45.100 0.221 0.000 0.849 207 G HN -0.037 nan 8.290 nan 0.000 0.595 208 P HA -0.071 nan 4.420 nan 0.000 0.219 208 P C 1.186 178.393 177.300 -0.155 0.000 1.150 208 P CA 1.118 63.948 63.100 -0.451 0.000 0.814 208 P CB 0.152 31.600 31.700 -0.420 0.000 0.787 209 Q N -0.256 119.482 119.800 -0.103 0.000 2.547 209 Q HA -0.048 4.292 4.340 -0.000 0.000 0.217 209 Q C 1.718 177.643 176.000 -0.126 0.000 0.978 209 Q CA 0.810 56.567 55.803 -0.077 0.000 0.962 209 Q CB 0.002 28.708 28.738 -0.053 0.000 0.990 209 Q HN 0.433 nan 8.270 nan 0.000 0.538 210 K N -1.985 118.290 120.400 -0.209 0.000 2.556 210 K HA 0.034 4.353 4.320 -0.000 0.000 0.201 210 K C 0.664 176.802 176.600 -0.769 0.000 1.423 210 K CA -0.017 55.980 56.287 -0.484 0.000 1.010 210 K CB 0.352 32.487 32.500 -0.609 0.000 1.409 210 K HN 0.070 nan 8.250 nan 0.000 0.538 211 W N 1.862 123.070 121.300 -0.153 0.000 3.103 211 W HA 0.276 4.936 4.660 -0.000 0.000 0.325 211 W C 0.251 176.851 176.519 0.135 0.000 1.170 211 W CA -0.791 56.447 57.345 -0.179 0.000 1.712 211 W CB 0.267 29.716 29.460 -0.020 0.000 1.068 211 W HN 0.057 nan 8.180 nan 0.000 0.592 212 N N 0.633 119.483 118.700 0.250 0.000 2.353 212 N HA 0.189 4.929 4.740 -0.000 0.000 0.248 212 N C 1.342 177.064 175.510 0.353 0.000 1.240 212 N CA 2.307 55.491 53.050 0.223 0.000 0.862 212 N CB 0.626 39.161 38.487 0.081 0.000 1.086 212 N HN 0.238 nan 8.380 nan 0.000 0.453 213 G N 1.177 110.158 108.800 0.301 0.000 2.220 213 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.269 213 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.269 213 G C -0.085 175.004 174.900 0.316 0.000 0.977 213 G CA 0.474 45.754 45.100 0.299 0.000 0.634 213 G HN 0.795 nan 8.290 nan 0.000 0.539 214 H N 0.092 119.355 119.070 0.323 0.000 2.482 214 H HA 0.528 5.084 4.556 -0.000 0.000 0.344 214 H C 0.392 175.971 175.328 0.419 0.000 1.151 214 H CA -0.269 55.992 56.048 0.356 0.000 1.300 214 H CB 0.850 30.901 29.762 0.482 0.000 1.494 214 H HN 0.192 nan 8.280 nan 0.000 0.542 215 R N 2.350 123.127 120.500 0.460 0.000 2.360 215 R HA 0.400 4.740 4.340 -0.000 0.000 0.318 215 R C -0.600 175.958 176.300 0.430 0.000 0.950 215 R CA -0.447 55.934 56.100 0.467 0.000 0.837 215 R CB 1.147 31.581 30.300 0.223 0.000 1.165 215 R HN 0.432 nan 8.270 nan 0.000 0.458 216 I N 2.081 122.861 120.570 0.350 0.000 2.404 216 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 216 I C 0.198 176.268 176.117 -0.079 0.000 0.992 216 I CA -0.809 60.569 61.300 0.130 0.000 1.149 216 I CB 2.057 39.975 38.000 -0.136 0.000 1.315 216 I HN 0.603 nan 8.210 nan 0.000 0.446 217 A N 7.508 130.088 122.820 -0.400 0.000 2.396 217 A HA 0.386 4.706 4.320 -0.000 0.000 0.279 217 A C -0.079 177.244 177.584 -0.436 0.000 1.165 217 A CA -0.235 51.313 52.037 -0.815 0.000 0.824 217 A CB -0.010 18.305 19.000 -1.142 0.000 1.100 217 A HN 0.771 nan 8.150 nan 0.000 0.516 218 L N 3.780 124.838 121.223 -0.277 0.000 2.399 218 L HA 0.276 4.616 4.340 -0.000 0.000 0.257 218 L C 0.372 177.169 176.870 -0.121 0.000 1.236 218 L CA 0.142 54.865 54.840 -0.196 0.000 1.144 218 L CB 0.033 42.084 42.059 -0.013 0.000 1.379 218 L HN 0.781 nan 8.230 nan 0.000 0.414 219 T N 0.438 114.787 114.554 -0.341 0.000 3.172 219 T HA 0.362 4.712 4.350 -0.000 0.000 0.320 219 T C -0.092 174.354 174.700 -0.423 0.000 1.085 219 T CA -0.348 61.649 62.100 -0.172 0.000 1.052 219 T CB 0.663 69.474 68.868 -0.095 0.000 1.107 219 T HN 0.207 nan 8.240 nan 0.000 0.458 220 F N 2.638 122.453 119.950 -0.225 0.000 2.653 220 F HA 0.516 5.043 4.527 -0.000 0.000 0.304 220 F C 0.933 176.311 175.800 -0.703 0.000 1.092 220 F CA -0.534 57.123 58.000 -0.573 0.000 1.279 220 F CB 0.599 39.169 39.000 -0.717 0.000 1.044 220 F HN 0.624 nan 8.300 nan 0.000 0.564 221 E N 0.392 120.490 120.200 -0.169 0.000 2.478 221 E HA 0.259 4.609 4.350 -0.000 0.000 0.293 221 E C -1.388 175.254 176.600 0.071 0.000 1.011 221 E CA -0.485 55.861 56.400 -0.091 0.000 0.834 221 E CB 1.434 31.127 29.700 -0.011 0.000 1.226 221 E HN 0.019 nan 8.360 nan 0.000 0.419 222 T N 2.259 116.853 114.554 0.066 0.000 2.809 222 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 222 T C -0.321 174.482 174.700 0.173 0.000 0.992 222 T CA -0.688 61.485 62.100 0.121 0.000 0.957 222 T CB 0.473 69.350 68.868 0.015 0.000 0.942 222 T HN 0.317 nan 8.240 nan 0.000 0.439 223 L N 2.676 124.098 121.223 0.332 0.000 2.401 223 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 223 L C 0.609 177.639 176.870 0.267 0.000 0.991 223 L CA -1.204 53.761 54.840 0.209 0.000 0.818 223 L CB 2.509 44.603 42.059 0.057 0.000 1.321 223 L HN 0.893 nan 8.230 nan 0.000 0.413 224 S N 0.745 116.522 115.700 0.128 0.000 2.614 224 S HA 0.350 4.820 4.470 -0.000 0.000 0.265 224 S C -2.076 172.568 174.600 0.072 0.000 1.303 224 S CA -1.066 57.181 58.200 0.078 0.000 1.000 224 S CB 1.245 64.456 63.200 0.018 0.000 0.935 224 S HN 0.404 nan 8.310 nan 0.000 0.551 225 P HA -0.111 nan 4.420 nan 0.000 0.216 225 P C 1.539 178.757 177.300 -0.138 0.000 1.153 225 P CA 0.757 63.746 63.100 -0.184 0.000 0.858 225 P CB -0.101 30.793 31.700 -1.343 0.000 0.789 226 V N -0.350 119.467 119.914 -0.161 0.000 2.343 226 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 226 V C 2.414 178.524 176.094 0.027 0.000 1.051 226 V CA 1.900 64.195 62.300 -0.008 0.000 1.036 226 V CB -1.227 30.605 31.823 0.014 0.000 0.654 226 V HN 0.219 nan 8.190 nan 0.000 0.451 227 Q N -0.796 119.013 119.800 0.016 0.000 2.119 227 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 227 Q C 2.318 178.309 176.000 -0.014 0.000 0.972 227 Q CA 1.528 57.338 55.803 0.011 0.000 0.847 227 Q CB -0.301 28.448 28.738 0.018 0.000 0.903 227 Q HN 0.547 nan 8.270 nan 0.000 0.433 228 V N 0.542 120.439 119.914 -0.027 0.000 2.261 228 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 228 V C 2.408 178.469 176.094 -0.055 0.000 1.047 228 V CA 1.701 63.924 62.300 -0.128 0.000 1.015 228 V CB -0.664 31.040 31.823 -0.198 0.000 0.642 228 V HN 0.523 nan 8.190 nan 0.000 0.446 229 C N 0.306 119.607 119.300 0.003 0.000 2.401 229 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 229 C C 3.100 178.115 174.990 0.041 0.000 1.233 229 C CA 0.920 59.946 59.018 0.014 0.000 1.753 229 C CB -1.479 26.338 27.740 0.128 0.000 2.029 229 C HN 0.657 nan 8.230 nan 0.000 0.478 230 A N 0.373 123.213 122.820 0.033 0.000 1.933 230 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 230 A C 2.371 179.953 177.584 -0.003 0.000 1.175 230 A CA 2.103 54.153 52.037 0.022 0.000 0.628 230 A CB -0.875 18.135 19.000 0.017 0.000 0.814 230 A HN 0.592 nan 8.150 nan 0.000 0.444 231 A N -1.035 121.771 122.820 -0.023 0.000 1.883 231 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 231 A C 1.962 179.462 177.584 -0.141 0.000 1.186 231 A CA 1.640 53.625 52.037 -0.087 0.000 0.624 231 A CB -0.803 18.121 19.000 -0.126 0.000 0.822 231 A HN 0.454 nan 8.150 nan 0.000 0.444 232 F N 1.353 121.138 119.950 -0.275 0.000 2.134 232 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 232 F C 3.032 178.703 175.800 -0.216 0.000 1.097 232 F CA 1.816 59.612 58.000 -0.338 0.000 1.264 232 F CB -0.412 38.270 39.000 -0.530 0.000 1.001 232 F HN 0.377 nan 8.300 nan 0.000 0.479 233 S N 0.021 115.744 115.700 0.037 0.000 2.383 233 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 233 S C 2.096 176.700 174.600 0.007 0.000 1.030 233 S CA 1.359 59.580 58.200 0.036 0.000 1.002 233 S CB -0.683 62.545 63.200 0.046 0.000 0.829 233 S HN 0.439 nan 8.310 nan 0.000 0.467 234 R N 1.238 121.722 120.500 -0.026 0.000 2.153 234 R HA 0.256 4.596 4.340 -0.000 0.000 0.218 234 R C 2.323 178.588 176.300 -0.058 0.000 1.072 234 R CA 0.919 56.998 56.100 -0.034 0.000 0.990 234 R CB -0.593 29.682 30.300 -0.042 0.000 0.889 234 R HN 0.504 nan 8.270 nan 0.000 0.452 235 A N 0.511 123.262 122.820 -0.115 0.000 1.872 235 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 235 A C 1.902 179.451 177.584 -0.059 0.000 1.187 235 A CA 0.893 52.843 52.037 -0.145 0.000 0.614 235 A CB -0.225 18.588 19.000 -0.312 0.000 0.826 235 A HN 0.327 nan 8.150 nan 0.000 0.442 236 L N -1.508 119.703 121.223 -0.020 0.000 2.529 236 L HA 0.169 4.508 4.340 -0.000 0.000 0.223 236 L C 0.630 177.580 176.870 0.133 0.000 1.113 236 L CA 0.342 55.250 54.840 0.113 0.000 0.861 236 L CB -0.443 41.701 42.059 0.141 0.000 1.012 236 L HN 0.593 nan 8.230 nan 0.000 0.461 237 N N 1.129 119.875 118.700 0.076 0.000 2.783 237 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 237 N C -0.448 175.123 175.510 0.102 0.000 1.089 237 N CA 0.115 53.211 53.050 0.075 0.000 0.690 237 N CB -0.119 38.413 38.487 0.075 0.000 0.991 237 N HN 0.372 nan 8.380 nan 0.000 0.552 238 R N 0.248 120.817 120.500 0.116 0.000 2.774 238 R HA 0.358 4.698 4.340 -0.000 0.000 0.272 238 R C -0.556 175.819 176.300 0.125 0.000 1.000 238 R CA -0.863 55.319 56.100 0.136 0.000 0.906 238 R CB 1.351 31.783 30.300 0.220 0.000 1.227 238 R HN 0.097 nan 8.270 nan 0.000 0.468 239 R N 1.650 122.213 120.500 0.106 0.000 2.401 239 R HA 0.232 4.571 4.340 -0.000 0.000 0.299 239 R C -1.060 175.318 176.300 0.131 0.000 1.064 239 R CA 0.129 56.285 56.100 0.093 0.000 1.000 239 R CB 0.556 30.894 30.300 0.064 0.000 0.973 239 R HN 0.293 nan 8.270 nan 0.000 0.438 240 V N 4.125 124.108 119.914 0.116 0.000 2.483 240 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 240 V C -0.310 175.857 176.094 0.123 0.000 1.027 240 V CA -0.761 61.615 62.300 0.127 0.000 0.855 240 V CB 1.954 33.820 31.823 0.073 0.000 0.995 240 V HN 0.968 nan 8.190 nan 0.000 0.424 241 T N 1.424 116.068 114.554 0.149 0.000 2.861 241 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 241 T C -1.080 173.754 174.700 0.224 0.000 1.003 241 T CA -0.668 61.526 62.100 0.157 0.000 0.977 241 T CB 1.675 70.606 68.868 0.105 0.000 0.996 241 T HN 0.466 nan 8.240 nan 0.000 0.448 242 Y N 2.682 123.040 120.300 0.097 0.000 2.320 242 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 242 Y C -1.093 174.798 175.900 -0.015 0.000 1.055 242 Y CA -0.931 57.217 58.100 0.081 0.000 1.143 242 Y CB 1.091 39.581 38.460 0.051 0.000 1.193 242 Y HN 0.653 nan 8.280 nan 0.000 0.477 243 V N 6.862 126.325 119.914 -0.751 0.000 2.483 243 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 243 V C -0.587 174.915 176.094 -0.987 0.000 1.027 243 V CA -1.010 60.862 62.300 -0.712 0.000 0.855 243 V CB 1.552 32.905 31.823 -0.783 0.000 0.995 243 V HN 0.727 nan 8.190 nan 0.000 0.424 244 Q N 3.487 122.905 119.800 -0.637 0.000 2.307 244 Q HA 0.482 4.822 4.340 -0.000 0.000 0.259 244 Q C -1.169 174.639 176.000 -0.320 0.000 0.998 244 Q CA -0.143 55.400 55.803 -0.434 0.000 0.923 244 Q CB 1.530 30.201 28.738 -0.111 0.000 1.196 244 Q HN 0.618 nan 8.270 nan 0.000 0.416 245 V N 7.237 126.969 119.914 -0.303 0.000 2.547 245 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 245 V C -1.467 174.522 176.094 -0.175 0.000 1.040 245 V CA -1.350 60.821 62.300 -0.215 0.000 0.913 245 V CB 1.541 33.259 31.823 -0.175 0.000 0.992 245 V HN 0.774 nan 8.190 nan 0.000 0.449 246 P HA -0.021 nan 4.420 nan 0.000 0.222 246 P C 0.045 177.268 177.300 -0.130 0.000 1.153 246 P CA 0.873 63.899 63.100 -0.123 0.000 0.798 246 P CB 0.583 32.224 31.700 -0.099 0.000 0.796 247 K N -0.215 120.110 120.400 -0.124 0.000 2.324 247 K HA 0.433 4.753 4.320 -0.000 0.000 0.253 247 K C -0.749 175.773 176.600 -0.131 0.000 0.932 247 K CA -1.082 55.132 56.287 -0.122 0.000 0.799 247 K CB 2.864 35.309 32.500 -0.092 0.000 1.154 247 K HN -0.322 nan 8.250 nan 0.000 0.425 248 V N 3.224 123.046 119.914 -0.153 0.000 2.485 248 V HA -0.032 4.087 4.120 -0.000 0.000 0.287 248 V C 0.235 176.270 176.094 -0.098 0.000 1.022 248 V CA 0.089 62.299 62.300 -0.151 0.000 1.067 248 V CB -0.004 31.703 31.823 -0.193 0.000 0.967 248 V HN 0.690 nan 8.190 nan 0.000 0.479 249 E N 5.276 125.440 120.200 -0.061 0.000 2.360 249 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 249 E C -0.600 175.987 176.600 -0.021 0.000 1.022 249 E CA -0.278 56.104 56.400 -0.030 0.000 0.887 249 E CB 0.703 30.401 29.700 -0.002 0.000 0.990 249 E HN 0.398 nan 8.360 nan 0.000 0.426 250 I N 3.547 124.106 120.570 -0.017 0.000 2.503 250 I HA 0.097 4.267 4.170 -0.000 0.000 0.277 250 I C 0.556 176.681 176.117 0.013 0.000 1.078 250 I CA -0.255 61.044 61.300 -0.001 0.000 1.184 250 I CB 0.580 38.571 38.000 -0.016 0.000 1.353 250 I HN 0.479 nan 8.210 nan 0.000 0.490 251 K N 2.911 123.324 120.400 0.021 0.000 2.487 251 K HA 0.159 4.479 4.320 -0.000 0.000 0.192 251 K C 0.467 177.070 176.600 0.005 0.000 1.027 251 K CA 0.354 56.645 56.287 0.008 0.000 1.054 251 K CB 0.363 32.862 32.500 -0.002 0.000 0.824 251 K HN 0.574 nan 8.250 nan 0.000 0.510 252 V N -2.990 116.942 119.914 0.030 0.000 3.182 252 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 252 V C -1.068 175.066 176.094 0.067 0.000 1.240 252 V CA -1.607 60.716 62.300 0.038 0.000 1.063 252 V CB 1.576 33.422 31.823 0.039 0.000 1.076 252 V HN -0.154 nan 8.190 nan 0.000 0.446 253 N N 1.934 120.677 118.700 0.070 0.000 2.488 253 N HA 0.721 5.461 4.740 -0.000 0.000 0.274 253 N C -0.428 175.152 175.510 0.117 0.000 1.111 253 N CA -0.112 52.983 53.050 0.076 0.000 0.974 253 N CB 0.753 39.276 38.487 0.061 0.000 1.089 253 N HN 0.922 nan 8.380 nan 0.000 0.465 254 I N -1.637 119.005 120.570 0.120 0.000 3.074 254 I HA 0.676 4.846 4.170 -0.000 0.000 0.310 254 I C -2.550 173.650 176.117 0.139 0.000 1.153 254 I CA -2.596 58.807 61.300 0.173 0.000 0.993 254 I CB 1.849 40.001 38.000 0.254 0.000 1.237 254 I HN 0.163 nan 8.210 nan 0.000 0.443 255 P HA 0.071 nan 4.420 nan 0.000 0.267 255 P C 0.778 178.148 177.300 0.118 0.000 1.205 255 P CA -0.237 62.932 63.100 0.116 0.000 0.765 255 P CB 1.266 33.028 31.700 0.103 0.000 0.828 256 V N 3.955 123.913 119.914 0.074 0.000 2.546 256 V HA -0.207 3.913 4.120 -0.000 0.000 0.254 256 V C 1.967 178.096 176.094 0.059 0.000 1.076 256 V CA 2.810 65.141 62.300 0.053 0.000 1.087 256 V CB -1.147 30.698 31.823 0.035 0.000 0.674 256 V HN 0.815 nan 8.190 nan 0.000 0.470 257 G N -1.884 106.964 108.800 0.079 0.000 2.422 257 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 257 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 257 G C 1.473 176.453 174.900 0.134 0.000 1.140 257 G CA 0.963 46.112 45.100 0.082 0.000 0.775 257 G HN 0.616 nan 8.290 nan 0.000 0.545 258 Y N 1.340 121.641 120.300 0.002 0.000 2.395 258 Y HA 0.173 4.723 4.550 -0.000 0.000 0.293 258 Y C 2.792 178.686 175.900 -0.009 0.000 1.123 258 Y CA 0.398 58.499 58.100 0.001 0.000 1.227 258 Y CB -0.162 38.313 38.460 0.024 0.000 1.012 258 Y HN 0.096 nan 8.280 nan 0.000 0.552 259 R N 0.288 120.763 120.500 -0.041 0.000 2.070 259 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 259 R C 2.115 178.339 176.300 -0.125 0.000 1.137 259 R CA 1.952 57.977 56.100 -0.125 0.000 0.945 259 R CB -0.339 29.931 30.300 -0.049 0.000 0.845 259 R HN 0.428 nan 8.270 nan 0.000 0.430 260 E N 0.459 120.622 120.200 -0.062 0.000 2.130 260 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 260 E C 2.061 178.604 176.600 -0.095 0.000 0.998 260 E CA 1.419 57.784 56.400 -0.059 0.000 0.806 260 E CB -0.091 29.596 29.700 -0.022 0.000 0.738 260 E HN 0.221 nan 8.360 nan 0.000 0.459 261 Q N 1.201 120.941 119.800 -0.100 0.000 2.050 261 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 261 Q C 2.042 177.905 176.000 -0.228 0.000 0.980 261 Q CA 1.421 57.130 55.803 -0.156 0.000 0.840 261 Q CB -0.226 28.482 28.738 -0.049 0.000 0.898 261 Q HN 0.310 nan 8.270 nan 0.000 0.424 262 L N 0.015 121.071 121.223 -0.277 0.000 2.056 262 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 262 L C 2.393 179.142 176.870 -0.202 0.000 1.078 262 L CA 1.534 56.205 54.840 -0.283 0.000 0.749 262 L CB -0.455 41.387 42.059 -0.363 0.000 0.901 262 L HN 0.316 nan 8.230 nan 0.000 0.433 263 E N 0.252 120.355 120.200 -0.162 0.000 2.058 263 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 263 E C 2.324 178.863 176.600 -0.103 0.000 0.997 263 E CA 1.290 57.621 56.400 -0.116 0.000 0.801 263 E CB -0.216 29.432 29.700 -0.085 0.000 0.746 263 E HN 0.505 nan 8.360 nan 0.000 0.450 264 A N 1.131 123.883 122.820 -0.113 0.000 1.908 264 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 264 A C 2.181 179.702 177.584 -0.105 0.000 1.181 264 A CA 1.222 53.197 52.037 -0.104 0.000 0.627 264 A CB -0.645 18.273 19.000 -0.137 0.000 0.818 264 A HN 0.178 nan 8.150 nan 0.000 0.445 265 I N -0.319 120.177 120.570 -0.123 0.000 2.361 265 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 265 I C 2.403 178.528 176.117 0.014 0.000 1.133 265 I CA 1.525 62.827 61.300 0.004 0.000 1.413 265 I CB -0.431 37.506 38.000 -0.105 0.000 1.073 265 I HN 0.481 nan 8.210 nan 0.000 0.424 266 E N 0.240 120.382 120.200 -0.096 0.000 2.072 266 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 266 E C 2.290 178.849 176.600 -0.068 0.000 0.985 266 E CA 1.268 57.599 56.400 -0.115 0.000 0.801 266 E CB -0.074 29.552 29.700 -0.124 0.000 0.750 266 E HN 0.313 nan 8.360 nan 0.000 0.452 267 V N 1.011 120.902 119.914 -0.038 0.000 2.307 267 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 267 V C 2.348 178.481 176.094 0.066 0.000 1.045 267 V CA 1.207 63.526 62.300 0.032 0.000 1.024 267 V CB -0.367 31.505 31.823 0.081 0.000 0.651 267 V HN 0.112 nan 8.190 nan 0.000 0.449 268 V N -0.566 119.287 119.914 -0.101 0.000 2.307 268 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 268 V C 2.068 177.792 176.094 -0.616 0.000 1.045 268 V CA 2.275 64.304 62.300 -0.452 0.000 1.024 268 V CB -0.613 30.753 31.823 -0.763 0.000 0.651 268 V HN 0.511 nan 8.190 nan 0.000 0.449 269 F N -0.042 119.826 119.950 -0.136 0.000 2.678 269 F HA 0.345 4.872 4.527 -0.000 0.000 0.291 269 F C 2.125 177.874 175.800 -0.085 0.000 1.123 269 F CA 0.701 58.666 58.000 -0.059 0.000 1.395 269 F CB -0.682 38.377 39.000 0.100 0.000 1.121 269 F HN 0.130 nan 8.300 nan 0.000 0.592 270 G N -0.041 108.764 108.800 0.008 0.000 2.508 270 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.212 270 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.212 270 G C 1.455 176.306 174.900 -0.080 0.000 1.206 270 G CA 0.272 45.338 45.100 -0.056 0.000 0.822 270 G HN 0.258 nan 8.290 nan 0.000 0.550 271 E N -0.227 119.896 120.200 -0.129 0.000 2.072 271 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 271 E C 2.110 178.502 176.600 -0.346 0.000 0.982 271 E CA 0.765 57.012 56.400 -0.255 0.000 0.803 271 E CB -0.039 29.449 29.700 -0.353 0.000 0.755 271 E HN 0.453 nan 8.360 nan 0.000 0.453 272 H N -0.044 118.994 119.070 -0.054 0.000 2.648 272 H HA 0.201 4.757 4.556 -0.000 0.000 0.265 272 H C 0.148 175.418 175.328 -0.096 0.000 0.961 272 H CA 0.292 56.321 56.048 -0.031 0.000 1.185 272 H CB 0.530 30.272 29.762 -0.033 0.000 1.449 272 H HN 0.017 nan 8.280 nan 0.000 0.523 273 K N 0.550 120.922 120.400 -0.047 0.000 3.071 273 K HA -0.152 4.168 4.320 -0.000 0.000 0.262 273 K C 0.214 176.728 176.600 -0.142 0.000 0.977 273 K CA 0.239 56.506 56.287 -0.034 0.000 0.721 273 K CB -1.216 31.307 32.500 0.038 0.000 1.293 273 K HN 0.297 nan 8.250 nan 0.000 0.475 274 A N 0.869 123.394 122.820 -0.492 0.000 2.313 274 A HA 0.466 4.786 4.320 -0.000 0.000 0.261 274 A C -1.981 175.364 177.584 -0.398 0.000 1.090 274 A CA -1.019 50.554 52.037 -0.773 0.000 0.807 274 A CB 0.191 18.035 19.000 -1.926 0.000 1.055 274 A HN 0.007 nan 8.150 nan 0.000 0.492 275 P HA 0.152 nan 4.420 nan 0.000 0.274 275 P C 0.090 177.520 177.300 0.216 0.000 1.237 275 P CA -0.110 63.020 63.100 0.050 0.000 0.793 275 P CB 0.301 32.046 31.700 0.076 0.000 0.977 276 Y N 1.157 121.544 120.300 0.145 0.000 2.200 276 Y HA 0.028 4.578 4.550 -0.000 0.000 0.290 276 Y C 0.454 176.358 175.900 0.007 0.000 1.137 276 Y CA 1.546 59.721 58.100 0.125 0.000 1.163 276 Y CB -0.056 38.119 38.460 -0.475 0.000 0.988 276 Y HN 0.137 nan 8.280 nan 0.000 0.518 277 F N 2.532 122.560 119.950 0.131 0.000 2.310 277 F HA 0.365 4.891 4.527 -0.000 0.000 0.365 277 F C -1.926 173.816 175.800 -0.097 0.000 1.080 277 F CA -3.789 54.191 58.000 -0.033 0.000 1.187 277 F CB 0.643 39.652 39.000 0.016 0.000 1.465 277 F HN -0.028 nan 8.300 nan 0.000 0.496 278 P HA 0.030 nan 4.420 nan 0.000 0.259 278 P C -0.208 176.724 177.300 -0.614 0.000 1.480 278 P CA 0.352 63.314 63.100 -0.230 0.000 0.842 278 P CB 0.169 31.797 31.700 -0.119 0.000 1.513 279 L N 0.844 121.777 121.223 -0.484 0.000 2.325 279 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 279 L C -1.162 175.501 176.870 -0.344 0.000 1.054 279 L CA -2.202 52.280 54.840 -0.597 0.000 0.804 279 L CB 0.625 42.306 42.059 -0.631 0.000 1.200 279 L HN -0.229 nan 8.230 nan 0.000 0.436 280 P HA -0.224 nan 4.420 nan 0.000 0.215 280 P C 1.141 178.324 177.300 -0.194 0.000 1.163 280 P CA 1.368 64.362 63.100 -0.176 0.000 0.894 280 P CB 0.096 31.714 31.700 -0.137 0.000 0.791 281 E N -0.837 119.153 120.200 -0.349 0.000 2.160 281 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 281 E C 1.152 177.626 176.600 -0.210 0.000 0.991 281 E CA 1.421 57.605 56.400 -0.361 0.000 0.810 281 E CB -1.106 28.237 29.700 -0.595 0.000 0.742 281 E HN 0.286 nan 8.360 nan 0.000 0.466 282 F N 1.193 121.060 119.950 -0.138 0.000 2.727 282 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 282 F C 0.831 176.614 175.800 -0.028 0.000 1.097 282 F CA -0.557 57.387 58.000 -0.094 0.000 1.330 282 F CB 0.197 39.116 39.000 -0.135 0.000 1.084 282 F HN -0.195 nan 8.300 nan 0.000 0.578 317 V N 2.352 122.272 119.914 0.010 0.000 2.913 317 V HA -0.089 4.031 4.120 -0.000 0.000 0.260 317 V C 1.357 177.390 176.094 -0.101 0.000 1.098 317 V CA 2.716 65.015 62.300 -0.001 0.000 1.121 317 V CB -0.330 31.502 31.823 0.015 0.000 0.714 317 V HN 0.915 nan 8.190 nan 0.000 0.487 318 T N -4.143 110.333 114.554 -0.129 0.000 3.148 318 T HA -0.042 4.308 4.350 -0.000 0.000 0.253 318 T C 1.358 175.930 174.700 -0.213 0.000 1.134 318 T CA 0.696 62.653 62.100 -0.238 0.000 1.051 318 T CB -0.331 68.379 68.868 -0.263 0.000 0.959 318 T HN 0.463 nan 8.240 nan 0.000 0.525 319 D N 2.296 122.635 120.400 -0.102 0.000 2.092 319 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 319 D C 2.156 178.437 176.300 -0.031 0.000 0.994 319 D CA 1.300 55.274 54.000 -0.043 0.000 0.828 319 D CB -0.160 40.647 40.800 0.011 0.000 0.963 319 D HN 0.591 nan 8.370 nan 0.000 0.450 320 E N 0.572 120.759 120.200 -0.023 0.000 2.110 320 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 320 E C 2.082 178.627 176.600 -0.092 0.000 0.988 320 E CA 0.932 57.343 56.400 0.018 0.000 0.804 320 E CB -0.032 29.708 29.700 0.067 0.000 0.745 320 E HN 0.186 nan 8.360 nan 0.000 0.458 321 A N 1.707 124.358 122.820 -0.282 0.000 1.858 321 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 321 A C 2.085 179.549 177.584 -0.200 0.000 1.190 321 A CA 1.254 52.987 52.037 -0.506 0.000 0.617 321 A CB -0.443 17.829 19.000 -1.213 0.000 0.827 321 A HN 0.083 nan 8.150 nan 0.000 0.443 322 R N -0.715 119.685 120.500 -0.167 0.000 2.127 322 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 322 R C 2.132 178.549 176.300 0.195 0.000 1.134 322 R CA 1.270 57.445 56.100 0.124 0.000 0.975 322 R CB -0.199 30.124 30.300 0.039 0.000 0.865 322 R HN 0.279 nan 8.270 nan 0.000 0.447 323 K N 1.112 121.587 120.400 0.127 0.000 2.057 323 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 323 K C 2.021 178.750 176.600 0.215 0.000 1.050 323 K CA 1.126 57.511 56.287 0.162 0.000 0.935 323 K CB -0.146 32.449 32.500 0.157 0.000 0.715 323 K HN 0.191 nan 8.250 nan 0.000 0.439 324 L N -1.263 120.084 121.223 0.205 0.000 2.141 324 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 324 L C 1.062 178.178 176.870 0.410 0.000 1.094 324 L CA 0.541 55.519 54.840 0.230 0.000 0.763 324 L CB 0.042 42.136 42.059 0.059 0.000 0.908 324 L HN 0.256 nan 8.230 nan 0.000 0.437 325 W N -0.384 121.069 121.300 0.255 0.000 2.916 325 W HA 0.141 4.801 4.660 -0.000 0.000 0.317 325 W C 0.314 177.082 176.519 0.414 0.000 1.047 325 W CA -0.498 57.017 57.345 0.282 0.000 1.234 325 W CB 1.260 30.876 29.460 0.261 0.000 1.143 325 W HN -0.077 nan 8.180 nan 0.000 0.372 326 S N 1.822 117.452 115.700 -0.117 0.000 2.603 326 S HA 0.091 4.561 4.470 -0.000 0.000 0.220 326 S C 1.198 175.409 174.600 -0.648 0.000 0.967 326 S CA 0.814 58.935 58.200 -0.132 0.000 0.920 326 S CB 0.452 63.619 63.200 -0.055 0.000 0.773 326 S HN 0.590 nan 8.310 nan 0.000 0.529 327 G N 2.428 110.259 108.800 -1.615 0.000 3.518 327 G HA2 0.257 4.217 3.960 -0.000 0.000 0.273 327 G HA3 0.257 4.217 3.960 -0.000 0.000 0.273 327 G C 0.397 174.803 174.900 -0.823 0.000 1.199 327 G CA -1.004 43.244 45.100 -1.420 0.000 0.899 327 G HN 0.624 nan 8.290 nan 0.000 0.533 328 W N -0.143 120.737 121.300 -0.699 0.000 2.112 328 W HA 0.449 5.109 4.660 -0.000 0.000 0.349 328 W C -0.114 176.245 176.519 -0.268 0.000 1.289 328 W CA -1.254 55.859 57.345 -0.386 0.000 1.256 328 W CB 0.416 29.521 29.460 -0.591 0.000 1.148 328 W HN 0.017 nan 8.180 nan 0.000 0.590 329 R N 2.958 123.377 120.500 -0.136 0.000 2.246 329 R HA 0.072 4.412 4.340 -0.000 0.000 0.332 329 R C 0.268 176.600 176.300 0.054 0.000 0.974 329 R CA -0.489 55.415 56.100 -0.328 0.000 0.837 329 R CB 0.452 30.297 30.300 -0.758 0.000 1.145 329 R HN 0.522 nan 8.270 nan 0.000 0.467 330 D N 4.016 124.463 120.400 0.077 0.000 2.384 330 D HA -0.090 4.550 4.640 -0.000 0.000 0.244 330 D C 0.963 177.293 176.300 0.052 0.000 1.251 330 D CA -0.418 53.719 54.000 0.228 0.000 0.961 330 D CB 0.662 41.607 40.800 0.242 0.000 1.116 330 D HN 0.470 nan 8.370 nan 0.000 0.484 331 M N 0.080 119.683 119.600 0.004 0.000 2.108 331 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 331 M C 2.003 178.200 176.300 -0.171 0.000 1.066 331 M CA 1.995 57.229 55.300 -0.110 0.000 1.107 331 M CB -0.711 31.754 32.600 -0.226 0.000 1.356 331 M HN 0.696 nan 8.290 nan 0.000 0.406 332 E N -0.479 119.623 120.200 -0.164 0.000 2.058 332 E HA -0.290 4.059 4.350 -0.000 0.000 0.194 332 E C 2.009 178.484 176.600 -0.208 0.000 0.997 332 E CA 1.815 58.087 56.400 -0.213 0.000 0.801 332 E CB -0.342 29.273 29.700 -0.141 0.000 0.746 332 E HN 0.734 nan 8.360 nan 0.000 0.450 333 E N -0.743 119.368 120.200 -0.149 0.000 2.110 333 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 333 E C 1.969 178.479 176.600 -0.150 0.000 0.988 333 E CA 1.184 57.494 56.400 -0.150 0.000 0.804 333 E CB -0.266 29.338 29.700 -0.159 0.000 0.745 333 E HN 0.459 nan 8.360 nan 0.000 0.458 334 Y N 0.703 120.874 120.300 -0.215 0.000 2.145 334 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 334 Y C 2.048 177.815 175.900 -0.222 0.000 1.145 334 Y CA 1.905 59.901 58.100 -0.173 0.000 1.148 334 Y CB -0.581 37.798 38.460 -0.134 0.000 0.981 334 Y HN 0.089 nan 8.280 nan 0.000 0.507 335 A N 0.749 123.281 122.820 -0.481 0.000 1.933 335 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 335 A C 2.418 179.750 177.584 -0.421 0.000 1.175 335 A CA 1.894 53.446 52.037 -0.810 0.000 0.628 335 A CB -0.791 17.323 19.000 -1.477 0.000 0.814 335 A HN 0.590 nan 8.150 nan 0.000 0.444 336 R N -1.117 119.197 120.500 -0.310 0.000 2.080 336 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 336 R C 1.813 178.030 176.300 -0.139 0.000 1.107 336 R CA 1.511 57.510 56.100 -0.169 0.000 0.980 336 R CB -0.083 30.131 30.300 -0.144 0.000 0.879 336 R HN 0.413 nan 8.270 nan 0.000 0.439 337 E N -0.866 119.228 120.200 -0.177 0.000 2.276 337 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 337 E C 1.452 177.952 176.600 -0.166 0.000 0.983 337 E CA 0.638 56.952 56.400 -0.144 0.000 0.861 337 E CB 0.753 30.383 29.700 -0.117 0.000 0.817 337 E HN 0.135 nan 8.360 nan 0.000 0.485 338 V N -0.430 119.310 119.914 -0.290 0.000 2.911 338 V HA 0.026 4.146 4.120 -0.000 0.000 0.237 338 V C 1.667 177.594 176.094 -0.279 0.000 1.156 338 V CA 0.342 62.465 62.300 -0.296 0.000 1.180 338 V CB -0.471 31.149 31.823 -0.337 0.000 0.932 338 V HN 0.164 nan 8.190 nan 0.000 0.483 339 F N 2.755 122.320 119.950 -0.642 0.000 2.087 339 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 339 F C -0.247 175.551 175.800 -0.004 0.000 1.100 339 F CA 2.419 60.258 58.000 -0.267 0.000 1.226 339 F CB -1.508 37.365 39.000 -0.211 0.000 0.983 339 F HN 0.218 nan 8.300 nan 0.000 0.479 340 P HA -0.187 nan 4.420 nan 0.000 0.216 340 P C 2.096 179.260 177.300 -0.228 0.000 1.153 340 P CA 1.560 64.570 63.100 -0.151 0.000 0.848 340 P CB -0.067 31.566 31.700 -0.111 0.000 0.787 341 I N -0.124 120.350 120.570 -0.159 0.000 2.252 341 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 341 I C 2.040 178.092 176.117 -0.108 0.000 1.102 341 I CA 1.671 62.892 61.300 -0.130 0.000 1.385 341 I CB -1.438 36.506 38.000 -0.094 0.000 1.064 341 I HN 0.130 nan 8.210 nan 0.000 0.414 342 E N 0.360 120.504 120.200 -0.093 0.000 2.072 342 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 342 E C 2.023 178.583 176.600 -0.067 0.000 0.985 342 E CA 0.656 57.032 56.400 -0.040 0.000 0.801 342 E CB -0.019 29.704 29.700 0.039 0.000 0.750 342 E HN 0.418 nan 8.360 nan 0.000 0.452 343 E N 1.067 121.168 120.200 -0.165 0.000 2.058 343 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 343 E C 2.023 178.557 176.600 -0.111 0.000 0.997 343 E CA 0.955 57.275 56.400 -0.133 0.000 0.801 343 E CB -0.142 29.464 29.700 -0.156 0.000 0.746 343 E HN 0.345 nan 8.360 nan 0.000 0.450 344 E N 0.350 120.437 120.200 -0.188 0.000 2.077 344 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 344 E C 1.953 178.500 176.600 -0.089 0.000 0.989 344 E CA 1.024 57.321 56.400 -0.172 0.000 0.800 344 E CB -0.013 29.569 29.700 -0.197 0.000 0.746 344 E HN 0.168 nan 8.360 nan 0.000 0.452 345 A N 1.211 123.992 122.820 -0.064 0.000 1.969 345 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 345 A C 1.757 179.340 177.584 -0.000 0.000 1.169 345 A CA 1.161 53.181 52.037 -0.028 0.000 0.635 345 A CB -0.365 18.625 19.000 -0.016 0.000 0.810 345 A HN 0.244 nan 8.150 nan 0.000 0.445 346 N N -0.410 118.298 118.700 0.013 0.000 2.515 346 N HA 0.078 4.818 4.740 -0.000 0.000 0.191 346 N C 1.059 176.593 175.510 0.041 0.000 1.182 346 N CA 1.039 54.120 53.050 0.052 0.000 0.879 346 N CB 0.179 38.722 38.487 0.094 0.000 0.984 346 N HN 0.675 nan 8.380 nan 0.000 0.453 347 G N 0.383 109.188 108.800 0.009 0.000 2.132 347 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.234 347 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.234 347 G C -0.116 174.787 174.900 0.006 0.000 0.989 347 G CA -0.209 44.893 45.100 0.004 0.000 0.676 347 G HN 0.243 nan 8.290 nan 0.000 0.522 348 L N 0.225 121.448 121.223 0.000 0.000 2.399 348 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 348 L C 1.327 178.141 176.870 -0.093 0.000 1.114 348 L CA -0.245 54.612 54.840 0.029 0.000 0.804 348 L CB 1.130 43.283 42.059 0.156 0.000 1.146 348 L HN 0.142 nan 8.230 nan 0.000 0.451 349 D N 0.926 121.298 120.400 -0.046 0.000 2.455 349 D HA -0.086 4.554 4.640 -0.000 0.000 0.228 349 D C 1.775 177.988 176.300 -0.146 0.000 1.070 349 D CA 0.146 54.081 54.000 -0.108 0.000 0.881 349 D CB 0.151 40.937 40.800 -0.023 0.000 1.087 349 D HN 0.698 nan 8.370 nan 0.000 0.498 350 W N 2.158 123.469 121.300 0.018 0.000 2.296 350 W HA -0.232 4.428 4.660 -0.000 0.000 0.282 350 W C 1.117 177.668 176.519 0.052 0.000 1.207 350 W CA 0.800 58.164 57.345 0.033 0.000 1.183 350 W CB -0.942 28.550 29.460 0.053 0.000 1.135 350 W HN 0.044 nan 8.180 nan 0.000 0.557 351 M N -0.130 118.982 119.600 -0.813 0.000 2.453 351 M HA 0.395 4.875 4.480 -0.000 0.000 0.239 351 M C -0.123 175.987 176.300 -0.317 0.000 1.151 351 M CA -0.027 54.822 55.300 -0.752 0.000 0.989 351 M CB -1.438 30.312 32.600 -1.417 0.000 1.548 351 M HN -0.006 nan 8.290 nan 0.000 0.479 352 L N 0.000 121.108 121.223 -0.192 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 352 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502