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 3lml_1_B DATA FIRST_RESID 19 DATA SEQUENCE YTNFKAAAAE RTKAGERGTV ALPLAASWGA AKEFVEINKE EDVEKKLGLS DATA SEQUENCE LAHQSFLLLR ETLKLAKTVL VYRLNDGIKA TATLATDVVV TAKYGGIVGN DATA SEQUENCE SITIKVDENV VDSSKKDVTT YLNEVAVDKQ VVGTASELID SNYVSFKTTS DATA SEQUENCE TSELQQSSGT TLVGGTDQPV TNLDYTQFLV SAEGEYFDTI AFPVSSSDVA DATA SEQUENCE LKTSFVSFVK RXRDEQGVKI KGVVANXPAD YEGIINVRNG VTLRDGTILE DATA SEQUENCE PHQVVAWVAG ADASASXLKS NTFVKYDGAI DATPRLANDE AEEALQNGEF DATA SEQUENCE VLTFDARDKA VYVEQDLNSL TTFSKEKSSK FRKNKISRIL DGINNDTRRN DATA SEQUENCE ILDAIKERKD ANTDIPADEN GVQFILSXQT AYLNELQDSG AITNFDSTAD DATA SEQUENCE ITVSLNNNVD GFIVNQSIEP VDSGEKFYFT TEVKL 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 19 Y HA 0.000 nan 4.550 nan 0.000 0.201 19 Y C 0.000 175.957 175.900 0.095 0.000 1.272 19 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 19 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 20 T N 0.152 114.867 114.554 0.269 0.000 3.509 20 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 20 T C 0.440 175.213 174.700 0.122 0.000 1.076 20 T CA 0.952 63.162 62.100 0.184 0.000 0.966 20 T CB -1.149 67.809 68.868 0.151 0.000 1.046 20 T HN 0.757 nan 8.240 nan 0.000 0.591 21 N N -1.990 116.785 118.700 0.125 0.000 2.011 21 N HA 0.097 4.837 4.740 -0.000 0.000 0.254 21 N C 0.761 176.297 175.510 0.044 0.000 1.205 21 N CA -0.368 52.730 53.050 0.079 0.000 0.783 21 N CB -0.321 38.214 38.487 0.080 0.000 1.472 21 N HN 0.141 nan 8.380 nan 0.000 0.524 22 F N 2.539 122.418 119.950 -0.119 0.000 2.084 22 F HA 0.186 4.713 4.527 -0.000 0.000 0.296 22 F C 2.374 178.144 175.800 -0.050 0.000 1.111 22 F CA 1.220 59.152 58.000 -0.114 0.000 1.224 22 F CB -0.065 38.818 39.000 -0.195 0.000 0.991 22 F HN -0.095 nan 8.300 nan 0.000 0.471 23 K N -0.188 120.203 120.400 -0.016 0.000 2.442 23 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 23 K C 1.994 178.577 176.600 -0.029 0.000 1.042 23 K CA 0.625 56.865 56.287 -0.077 0.000 0.958 23 K CB -0.219 32.165 32.500 -0.194 0.000 0.766 23 K HN 0.233 nan 8.250 nan 0.000 0.474 24 A N 1.395 124.213 122.820 -0.003 0.000 1.835 24 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 24 A C 2.356 179.939 177.584 -0.002 0.000 1.210 24 A CA 1.355 53.391 52.037 -0.002 0.000 0.605 24 A CB -0.775 18.227 19.000 0.004 0.000 0.860 24 A HN 0.259 nan 8.150 nan 0.000 0.447 25 A N -0.056 122.763 122.820 -0.001 0.000 1.986 25 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 25 A C 2.398 180.034 177.584 0.087 0.000 1.171 25 A CA 2.311 54.356 52.037 0.012 0.000 0.640 25 A CB -0.974 17.986 19.000 -0.067 0.000 0.811 25 A HN 1.151 nan 8.150 nan 0.000 0.451 26 A N -0.614 122.261 122.820 0.093 0.000 2.015 26 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 26 A C 2.388 179.897 177.584 -0.126 0.000 1.163 26 A CA 1.881 53.836 52.037 -0.138 0.000 0.646 26 A CB -0.683 18.130 19.000 -0.310 0.000 0.806 26 A HN 1.005 nan 8.150 nan 0.000 0.448 27 A N -0.251 122.529 122.820 -0.065 0.000 1.903 27 A HA 0.003 4.323 4.320 -0.000 0.000 0.213 27 A C 1.846 179.406 177.584 -0.041 0.000 1.185 27 A CA 1.206 53.210 52.037 -0.055 0.000 0.628 27 A CB -0.313 18.666 19.000 -0.035 0.000 0.830 27 A HN 0.407 nan 8.150 nan 0.000 0.446 28 E N 0.657 120.841 120.200 -0.027 0.000 2.097 28 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 28 E C 1.705 178.287 176.600 -0.029 0.000 1.000 28 E CA 0.895 57.281 56.400 -0.023 0.000 0.804 28 E CB -0.489 29.199 29.700 -0.019 0.000 0.740 28 E HN 0.377 nan 8.360 nan 0.000 0.454 29 R N 0.487 120.966 120.500 -0.035 0.000 2.341 29 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 29 R C 1.758 178.025 176.300 -0.055 0.000 1.082 29 R CA 1.399 57.473 56.100 -0.044 0.000 1.017 29 R CB -0.497 29.774 30.300 -0.048 0.000 0.860 29 R HN 0.410 nan 8.270 nan 0.000 0.473 30 T N -4.141 110.380 114.554 -0.054 0.000 2.986 30 T HA 0.167 4.517 4.350 -0.000 0.000 0.264 30 T C 0.592 175.272 174.700 -0.034 0.000 0.964 30 T CA -0.426 61.644 62.100 -0.050 0.000 0.895 30 T CB 0.751 69.580 68.868 -0.065 0.000 1.163 30 T HN -0.025 nan 8.240 nan 0.000 0.517 31 K N 1.859 122.242 120.400 -0.029 0.000 2.172 31 K HA 0.712 5.032 4.320 -0.000 0.000 0.276 31 K C 0.092 176.683 176.600 -0.014 0.000 1.013 31 K CA -0.572 55.703 56.287 -0.019 0.000 0.913 31 K CB 1.200 33.691 32.500 -0.017 0.000 1.055 31 K HN 0.252 nan 8.250 nan 0.000 0.461 32 A N 2.560 125.375 122.820 -0.009 0.000 2.296 32 A HA 0.658 4.978 4.320 -0.000 0.000 0.264 32 A C 0.359 177.942 177.584 -0.002 0.000 1.097 32 A CA 0.407 52.442 52.037 -0.004 0.000 0.811 32 A CB -0.076 18.925 19.000 0.001 0.000 1.072 32 A HN 1.101 nan 8.150 nan 0.000 0.495 33 G N -0.589 108.211 108.800 0.000 0.000 2.612 33 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 33 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 33 G C -0.560 174.338 174.900 -0.003 0.000 1.274 33 G CA -0.322 44.779 45.100 0.002 0.000 0.849 33 G HN 1.058 nan 8.290 nan 0.000 0.595 34 E N -0.226 119.974 120.200 -0.000 0.000 3.142 34 E HA 0.143 4.493 4.350 -0.000 0.000 0.276 34 E C 0.660 177.255 176.600 -0.008 0.000 0.887 34 E CA 1.549 57.947 56.400 -0.003 0.000 0.975 34 E CB 0.287 29.988 29.700 0.002 0.000 0.937 34 E HN 0.764 nan 8.360 nan 0.000 0.516 35 R N 0.815 121.307 120.500 -0.013 0.000 2.739 35 R HA 0.432 4.772 4.340 -0.000 0.000 0.266 35 R C -1.032 175.258 176.300 -0.016 0.000 1.044 35 R CA 0.377 56.468 56.100 -0.015 0.000 0.885 35 R CB 1.213 31.501 30.300 -0.019 0.000 1.260 35 R HN 0.753 nan 8.270 nan 0.000 0.477 36 G N 1.038 109.833 108.800 -0.009 0.000 2.731 36 G HA2 0.054 4.014 3.960 -0.000 0.000 0.686 36 G HA3 0.054 4.014 3.960 -0.000 0.000 0.686 36 G C -0.706 174.205 174.900 0.019 0.000 1.395 36 G CA -0.211 44.890 45.100 0.001 0.000 0.870 36 G HN 1.298 nan 8.290 nan 0.000 0.591 37 T N -2.030 112.555 114.554 0.052 0.000 2.928 37 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 37 T C -0.327 174.447 174.700 0.123 0.000 1.000 37 T CA 0.091 62.237 62.100 0.077 0.000 0.989 37 T CB 1.739 70.661 68.868 0.090 0.000 1.005 37 T HN 2.268 nan 8.240 nan 0.000 0.442 38 V N 3.068 123.035 119.914 0.087 0.000 2.555 38 V HA 0.898 5.018 4.120 -0.000 0.000 0.302 38 V C 0.077 176.208 176.094 0.062 0.000 1.038 38 V CA -0.586 61.765 62.300 0.084 0.000 0.887 38 V CB 1.001 32.851 31.823 0.046 0.000 0.991 38 V HN 1.410 nan 8.190 nan 0.000 0.434 39 A N 7.119 129.919 122.820 -0.033 0.000 2.366 39 A HA 0.719 5.039 4.320 -0.000 0.000 0.272 39 A C -0.563 177.146 177.584 0.208 0.000 1.135 39 A CA -0.470 51.599 52.037 0.052 0.000 0.804 39 A CB 0.369 19.200 19.000 -0.280 0.000 1.064 39 A HN 1.032 nan 8.150 nan 0.000 0.499 40 L N 5.050 126.413 121.223 0.233 0.000 2.376 40 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 40 L C -2.405 174.362 176.870 -0.171 0.000 0.987 40 L CA -2.129 52.745 54.840 0.056 0.000 0.828 40 L CB 3.143 45.229 42.059 0.044 0.000 1.249 40 L HN 0.515 nan 8.230 nan 0.000 0.409 41 P HA 0.343 nan 4.420 nan 0.000 0.291 41 P C -1.141 175.865 177.300 -0.491 0.000 1.378 41 P CA -0.251 62.268 63.100 -0.969 0.000 0.853 41 P CB 1.257 31.894 31.700 -1.771 0.000 1.002 42 L N 2.539 123.563 121.223 -0.331 0.000 2.256 42 L HA 0.838 5.178 4.340 -0.000 0.000 0.261 42 L C 0.229 176.953 176.870 -0.243 0.000 1.022 42 L CA -1.218 53.495 54.840 -0.211 0.000 0.828 42 L CB 1.993 44.011 42.059 -0.067 0.000 1.374 42 L HN 0.220 nan 8.230 nan 0.000 0.436 43 A N 0.786 123.495 122.820 -0.184 0.000 2.273 43 A HA 0.851 5.171 4.320 -0.000 0.000 0.315 43 A C -0.577 176.914 177.584 -0.155 0.000 1.256 43 A CA -0.305 51.619 52.037 -0.189 0.000 0.851 43 A CB 1.047 19.951 19.000 -0.160 0.000 1.172 43 A HN 0.699 nan 8.150 nan 0.000 0.508 44 A N 1.263 123.996 122.820 -0.146 0.000 2.344 44 A HA 0.767 5.087 4.320 -0.000 0.000 0.307 44 A C 0.568 178.103 177.584 -0.082 0.000 1.151 44 A CA -0.400 51.576 52.037 -0.102 0.000 0.842 44 A CB 1.072 20.072 19.000 0.000 0.000 1.350 44 A HN 0.830 nan 8.150 nan 0.000 0.459 45 S N 0.454 116.133 115.700 -0.036 0.000 2.561 45 S HA 0.296 4.766 4.470 -0.000 0.000 0.245 45 S C -0.885 173.855 174.600 0.232 0.000 1.001 45 S CA -0.178 58.043 58.200 0.036 0.000 1.002 45 S CB -0.395 62.799 63.200 -0.009 0.000 0.805 45 S HN 0.534 nan 8.310 nan 0.000 0.458 46 W N -0.210 121.044 121.300 -0.076 0.000 3.736 46 W HA 0.423 5.083 4.660 -0.000 0.000 0.276 46 W C -0.946 175.455 176.519 -0.196 0.000 1.268 46 W CA -0.387 56.928 57.345 -0.051 0.000 1.216 46 W CB 0.680 30.155 29.460 0.026 0.000 1.284 46 W HN 0.244 nan 8.180 nan 0.000 0.562 47 G N 0.990 109.184 108.800 -1.009 0.000 2.347 47 G HA2 0.408 4.368 3.960 -0.000 0.000 0.321 47 G HA3 0.408 4.368 3.960 -0.000 0.000 0.321 47 G C 0.250 174.314 174.900 -1.394 0.000 1.412 47 G CA -0.169 44.227 45.100 -1.173 0.000 0.990 47 G HN 1.264 nan 8.290 nan 0.000 0.637 48 A N -0.196 121.929 122.820 -1.158 0.000 1.958 48 A HA 0.461 4.781 4.320 -0.000 0.000 0.221 48 A C 1.972 179.333 177.584 -0.371 0.000 1.178 48 A CA 3.151 54.813 52.037 -0.625 0.000 0.642 48 A CB -0.961 17.844 19.000 -0.325 0.000 0.816 48 A HN 2.937 nan 8.150 nan 0.000 0.453 49 A N -2.512 120.056 122.820 -0.419 0.000 2.406 49 A HA 0.058 4.378 4.320 -0.000 0.000 0.675 49 A C 0.666 178.064 177.584 -0.311 0.000 0.167 49 A CA 0.976 52.803 52.037 -0.351 0.000 0.098 49 A CB -1.866 16.992 19.000 -0.236 0.000 3.910 49 A HN 1.170 nan 8.150 nan 0.000 0.539 50 K N -0.696 119.429 120.400 -0.458 0.000 3.341 50 K HA -0.202 4.118 4.320 -0.000 0.000 0.305 50 K C 0.059 176.588 176.600 -0.117 0.000 1.270 50 K CA 2.162 58.288 56.287 -0.268 0.000 0.897 50 K CB -0.945 31.525 32.500 -0.050 0.000 1.264 50 K HN 0.974 nan 8.250 nan 0.000 0.468 51 E N -0.875 119.123 120.200 -0.337 0.000 2.408 51 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 51 E C -0.704 175.822 176.600 -0.124 0.000 0.935 51 E CA -0.901 55.458 56.400 -0.068 0.000 0.775 51 E CB 1.108 30.785 29.700 -0.038 0.000 1.277 51 E HN -0.081 nan 8.360 nan 0.000 0.455 52 F N 0.570 120.608 119.950 0.147 0.000 2.375 52 F HA 0.430 4.957 4.527 -0.000 0.000 0.313 52 F C 0.140 175.954 175.800 0.023 0.000 1.176 52 F CA -0.282 57.801 58.000 0.138 0.000 1.142 52 F CB 1.053 40.157 39.000 0.174 0.000 1.275 52 F HN 0.055 nan 8.300 nan 0.000 0.544 53 V N 1.095 121.171 119.914 0.270 0.000 2.711 53 V HA 0.193 4.313 4.120 -0.000 0.000 0.304 53 V C -0.791 175.380 176.094 0.128 0.000 1.097 53 V CA -1.051 61.319 62.300 0.116 0.000 0.906 53 V CB 1.775 33.609 31.823 0.018 0.000 1.015 53 V HN 0.692 nan 8.190 nan 0.000 0.427 54 E N 5.205 125.456 120.200 0.085 0.000 2.200 54 E HA 0.637 4.987 4.350 -0.000 0.000 0.283 54 E C -0.956 175.664 176.600 0.032 0.000 1.015 54 E CA -0.492 55.946 56.400 0.063 0.000 0.819 54 E CB 1.302 31.030 29.700 0.047 0.000 1.081 54 E HN 0.735 nan 8.360 nan 0.000 0.397 55 I N 2.314 122.897 120.570 0.022 0.000 2.582 55 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 55 I C -0.294 175.823 176.117 -0.001 0.000 1.066 55 I CA -0.666 60.631 61.300 -0.005 0.000 1.053 55 I CB 1.942 39.915 38.000 -0.045 0.000 1.241 55 I HN 0.431 nan 8.210 nan 0.000 0.421 56 N N 3.963 122.662 118.700 -0.002 0.000 2.325 56 N HA 0.175 4.915 4.740 -0.000 0.000 0.220 56 N C -0.495 175.014 175.510 -0.001 0.000 1.176 56 N CA -0.302 52.749 53.050 0.003 0.000 0.861 56 N CB 0.824 39.317 38.487 0.009 0.000 1.230 56 N HN 0.555 nan 8.380 nan 0.000 0.479 57 K N 1.113 121.510 120.400 -0.005 0.000 2.318 57 K HA 0.229 4.549 4.320 -0.000 0.000 0.249 57 K C 0.691 177.281 176.600 -0.017 0.000 0.942 57 K CA -0.569 55.716 56.287 -0.004 0.000 0.808 57 K CB 2.688 35.190 32.500 0.004 0.000 1.189 57 K HN -0.080 nan 8.250 nan 0.000 0.428 58 E N 2.410 122.603 120.200 -0.013 0.000 2.114 58 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 58 E C 1.032 177.616 176.600 -0.027 0.000 1.008 58 E CA 1.946 58.332 56.400 -0.023 0.000 0.810 58 E CB 0.244 29.944 29.700 -0.001 0.000 0.739 58 E HN 0.651 nan 8.360 nan 0.000 0.456 59 E N 0.855 121.051 120.200 -0.007 0.000 2.130 59 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 59 E C 1.660 178.259 176.600 -0.003 0.000 0.998 59 E CA 1.434 57.836 56.400 0.003 0.000 0.806 59 E CB -0.574 29.134 29.700 0.014 0.000 0.738 59 E HN 0.379 nan 8.360 nan 0.000 0.459 60 D N 1.278 121.671 120.400 -0.013 0.000 2.133 60 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 60 D C 2.236 178.509 176.300 -0.045 0.000 0.997 60 D CA 1.351 55.342 54.000 -0.016 0.000 0.840 60 D CB -0.312 40.476 40.800 -0.020 0.000 0.947 60 D HN 0.093 nan 8.370 nan 0.000 0.452 61 V N 0.802 120.650 119.914 -0.109 0.000 2.231 61 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 61 V C 2.472 178.494 176.094 -0.120 0.000 1.054 61 V CA 2.192 64.354 62.300 -0.230 0.000 1.015 61 V CB -0.560 31.025 31.823 -0.396 0.000 0.638 61 V HN 0.224 nan 8.190 nan 0.000 0.444 62 E N 0.028 120.204 120.200 -0.040 0.000 2.077 62 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 62 E C 2.364 179.005 176.600 0.068 0.000 0.989 62 E CA 1.423 57.846 56.400 0.038 0.000 0.800 62 E CB -0.163 29.565 29.700 0.046 0.000 0.746 62 E HN 0.501 nan 8.360 nan 0.000 0.452 63 K N 0.315 120.756 120.400 0.068 0.000 2.147 63 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 63 K C 1.596 178.281 176.600 0.141 0.000 1.049 63 K CA 1.354 57.709 56.287 0.113 0.000 0.936 63 K CB 0.141 32.694 32.500 0.088 0.000 0.722 63 K HN -0.007 nan 8.250 nan 0.000 0.446 64 K N -0.646 119.819 120.400 0.109 0.000 2.308 64 K HA 0.068 4.388 4.320 -0.000 0.000 0.197 64 K C 0.908 177.636 176.600 0.213 0.000 1.049 64 K CA 0.158 56.521 56.287 0.127 0.000 0.991 64 K CB 0.509 33.035 32.500 0.043 0.000 0.836 64 K HN -0.019 nan 8.250 nan 0.000 0.500 65 L N -0.747 120.601 121.223 0.209 0.000 2.906 65 L HA 0.321 4.661 4.340 -0.000 0.000 0.255 65 L C 0.952 178.006 176.870 0.307 0.000 1.166 65 L CA 0.541 55.576 54.840 0.325 0.000 0.977 65 L CB 0.623 42.834 42.059 0.253 0.000 1.313 65 L HN 0.337 nan 8.230 nan 0.000 0.549 66 G N -0.540 108.327 108.800 0.112 0.000 2.220 66 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.269 66 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.269 66 G C 0.352 175.254 174.900 0.004 0.000 0.977 66 G CA 0.731 45.761 45.100 -0.116 0.000 0.634 66 G HN 0.159 nan 8.290 nan 0.000 0.539 67 L N -0.100 121.218 121.223 0.158 0.000 2.279 67 L HA 0.793 5.133 4.340 -0.000 0.000 0.262 67 L C 0.801 177.849 176.870 0.297 0.000 1.019 67 L CA -0.519 54.455 54.840 0.222 0.000 0.823 67 L CB 1.233 43.387 42.059 0.158 0.000 1.358 67 L HN 0.213 nan 8.230 nan 0.000 0.432 68 S N 0.082 115.961 115.700 0.299 0.000 2.584 68 S HA 0.161 4.630 4.470 -0.000 0.000 0.273 68 S C 0.957 175.759 174.600 0.337 0.000 1.311 68 S CA -0.454 57.884 58.200 0.231 0.000 1.034 68 S CB 0.536 63.837 63.200 0.169 0.000 0.939 68 S HN 0.500 nan 8.310 nan 0.000 0.513 69 L N 5.050 126.365 121.223 0.154 0.000 2.261 69 L HA 0.085 4.425 4.340 -0.000 0.000 0.216 69 L C 2.140 179.170 176.870 0.267 0.000 1.114 69 L CA 2.280 57.194 54.840 0.124 0.000 0.777 69 L CB -1.067 40.990 42.059 -0.004 0.000 0.910 69 L HN 0.843 nan 8.230 nan 0.000 0.440 70 A N -2.114 120.836 122.820 0.218 0.000 2.169 70 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 70 A C 1.200 178.896 177.584 0.186 0.000 1.153 70 A CA 0.023 52.160 52.037 0.167 0.000 0.756 70 A CB -0.886 18.173 19.000 0.098 0.000 0.813 70 A HN 0.565 nan 8.150 nan 0.000 0.471 71 H N -0.322 118.849 119.070 0.169 0.000 2.913 71 H HA 0.037 4.593 4.556 -0.000 0.000 0.365 71 H C 1.168 176.495 175.328 -0.002 0.000 1.155 71 H CA 0.967 57.050 56.048 0.059 0.000 1.417 71 H CB 0.780 30.547 29.762 0.008 0.000 1.386 71 H HN 0.288 nan 8.280 nan 0.000 0.614 72 Q N 1.665 121.563 119.800 0.162 0.000 2.369 72 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 72 Q C 1.828 177.876 176.000 0.079 0.000 0.963 72 Q CA 1.341 57.208 55.803 0.108 0.000 0.894 72 Q CB 0.091 28.832 28.738 0.006 0.000 0.965 72 Q HN 0.577 nan 8.270 nan 0.000 0.475 73 S N -0.628 115.074 115.700 0.004 0.000 2.447 73 S HA -0.017 4.453 4.470 -0.000 0.000 0.233 73 S C 0.473 174.805 174.600 -0.447 0.000 1.006 73 S CA 0.636 58.567 58.200 -0.449 0.000 0.957 73 S CB -0.142 62.438 63.200 -1.034 0.000 0.773 73 S HN 0.436 nan 8.310 nan 0.000 0.507 74 F N 1.068 121.053 119.950 0.058 0.000 2.837 74 F HA 0.404 4.931 4.527 -0.000 0.000 0.298 74 F C 1.372 177.202 175.800 0.049 0.000 1.161 74 F CA -0.488 57.534 58.000 0.037 0.000 1.353 74 F CB -0.240 38.783 39.000 0.039 0.000 0.951 74 F HN 0.086 nan 8.300 nan 0.000 0.508 75 L N 0.204 121.520 121.223 0.156 0.000 1.956 75 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 75 L C 2.240 179.187 176.870 0.129 0.000 1.073 75 L CA 1.917 56.830 54.840 0.122 0.000 0.762 75 L CB -0.314 41.786 42.059 0.068 0.000 0.889 75 L HN 0.313 nan 8.230 nan 0.000 0.433 76 L N -0.715 120.573 121.223 0.107 0.000 2.042 76 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 76 L C 2.614 179.555 176.870 0.117 0.000 1.076 76 L CA 0.966 55.866 54.840 0.101 0.000 0.749 76 L CB -0.778 41.320 42.059 0.065 0.000 0.893 76 L HN 0.382 nan 8.230 nan 0.000 0.432 77 L N 0.269 121.576 121.223 0.140 0.000 1.990 77 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 77 L C 2.782 179.711 176.870 0.099 0.000 1.072 77 L CA 1.804 56.712 54.840 0.114 0.000 0.755 77 L CB -0.601 41.535 42.059 0.129 0.000 0.889 77 L HN 0.109 nan 8.230 nan 0.000 0.432 78 R N -0.513 120.063 120.500 0.127 0.000 2.083 78 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 78 R C 2.058 178.436 176.300 0.130 0.000 1.137 78 R CA 1.517 57.686 56.100 0.115 0.000 0.951 78 R CB -0.562 29.816 30.300 0.131 0.000 0.851 78 R HN 0.461 nan 8.270 nan 0.000 0.434 79 E N 0.037 120.333 120.200 0.160 0.000 2.160 79 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 79 E C 1.934 178.647 176.600 0.189 0.000 0.991 79 E CA 1.425 57.957 56.400 0.220 0.000 0.810 79 E CB -0.247 29.608 29.700 0.258 0.000 0.742 79 E HN 0.365 nan 8.360 nan 0.000 0.466 80 T N 1.537 116.157 114.554 0.109 0.000 2.770 80 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 80 T C 2.080 176.781 174.700 0.002 0.000 1.039 80 T CA 0.467 62.587 62.100 0.034 0.000 1.142 80 T CB -0.195 68.694 68.868 0.035 0.000 0.868 80 T HN 0.085 nan 8.240 nan 0.000 0.435 81 L N 0.760 122.003 121.223 0.033 0.000 2.450 81 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 81 L C 2.448 179.337 176.870 0.032 0.000 1.149 81 L CA 0.964 55.818 54.840 0.023 0.000 0.816 81 L CB -0.456 41.621 42.059 0.030 0.000 0.932 81 L HN 0.233 nan 8.230 nan 0.000 0.449 82 K N -0.113 120.326 120.400 0.064 0.000 2.211 82 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 82 K C 1.558 178.183 176.600 0.041 0.000 1.047 82 K CA 1.131 57.478 56.287 0.100 0.000 0.935 82 K CB 0.100 32.739 32.500 0.230 0.000 0.728 82 K HN 0.370 nan 8.250 nan 0.000 0.452 83 L N -1.662 119.525 121.223 -0.060 0.000 3.017 83 L HA 0.244 4.584 4.340 -0.000 0.000 0.265 83 L C 0.273 177.088 176.870 -0.092 0.000 1.128 83 L CA -0.378 54.401 54.840 -0.101 0.000 0.984 83 L CB 0.649 42.561 42.059 -0.246 0.000 1.464 83 L HN -0.107 nan 8.230 nan 0.000 0.556 84 A N 0.629 123.396 122.820 -0.087 0.000 2.363 84 A HA 0.207 4.527 4.320 -0.000 0.000 0.270 84 A C 1.091 178.663 177.584 -0.021 0.000 1.121 84 A CA -0.132 51.872 52.037 -0.055 0.000 0.800 84 A CB 0.875 19.847 19.000 -0.046 0.000 1.052 84 A HN 0.208 nan 8.150 nan 0.000 0.493 85 K N 0.997 121.389 120.400 -0.012 0.000 2.076 85 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 85 K C -0.074 176.530 176.600 0.007 0.000 1.051 85 K CA 1.579 57.865 56.287 -0.001 0.000 0.949 85 K CB 0.099 32.599 32.500 0.000 0.000 0.726 85 K HN 0.701 nan 8.250 nan 0.000 0.443 86 T N 0.498 115.060 114.554 0.014 0.000 2.876 86 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 86 T C -1.415 173.305 174.700 0.034 0.000 1.014 86 T CA -0.802 61.312 62.100 0.024 0.000 0.986 86 T CB 2.399 71.287 68.868 0.032 0.000 1.021 86 T HN -0.171 nan 8.240 nan 0.000 0.458 87 V N 3.378 123.315 119.914 0.037 0.000 2.577 87 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 87 V C -0.559 175.586 176.094 0.084 0.000 1.042 87 V CA -0.822 61.511 62.300 0.055 0.000 0.872 87 V CB 1.739 33.585 31.823 0.040 0.000 0.998 87 V HN 0.752 nan 8.190 nan 0.000 0.423 88 L N 5.263 126.561 121.223 0.124 0.000 2.352 88 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 88 L C 0.006 177.120 176.870 0.407 0.000 1.109 88 L CA -0.352 54.612 54.840 0.207 0.000 0.952 88 L CB 1.319 43.404 42.059 0.044 0.000 1.314 88 L HN 0.491 nan 8.230 nan 0.000 0.427 89 V N 4.117 124.202 119.914 0.285 0.000 2.508 89 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 89 V C -0.804 175.395 176.094 0.174 0.000 1.041 89 V CA -0.098 62.320 62.300 0.196 0.000 1.016 89 V CB 1.071 32.932 31.823 0.065 0.000 0.984 89 V HN 0.501 nan 8.190 nan 0.000 0.478 90 Y N 7.114 127.298 120.300 -0.193 0.000 2.331 90 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 90 Y C 0.371 176.024 175.900 -0.412 0.000 0.992 90 Y CA -0.797 56.960 58.100 -0.571 0.000 1.121 90 Y CB 0.846 38.770 38.460 -0.893 0.000 1.184 90 Y HN 0.695 nan 8.280 nan 0.000 0.469 91 R N 7.053 127.018 120.500 -0.891 0.000 2.291 91 R HA 0.164 4.504 4.340 -0.000 0.000 0.333 91 R C 0.279 176.033 176.300 -0.909 0.000 1.082 91 R CA 0.150 55.827 56.100 -0.706 0.000 0.948 91 R CB 0.209 30.185 30.300 -0.540 0.000 1.009 91 R HN 1.071 nan 8.270 nan 0.000 0.460 92 L N 3.170 124.053 121.223 -0.565 0.000 2.005 92 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 92 L C 1.148 177.839 176.870 -0.297 0.000 1.072 92 L CA 1.375 55.979 54.840 -0.393 0.000 0.744 92 L CB -0.480 41.320 42.059 -0.432 0.000 0.895 92 L HN 0.687 nan 8.230 nan 0.000 0.433 93 N N -1.255 117.287 118.700 -0.263 0.000 2.460 93 N HA 0.260 5.000 4.740 -0.000 0.000 0.296 93 N C -0.389 175.009 175.510 -0.187 0.000 1.319 93 N CA -0.461 52.480 53.050 -0.183 0.000 0.945 93 N CB 0.349 38.751 38.487 -0.141 0.000 1.096 93 N HN -0.008 nan 8.380 nan 0.000 0.538 94 D N -4.292 116.028 120.400 -0.133 0.000 2.992 94 D HA 0.654 5.294 4.640 -0.000 0.000 0.349 94 D C -1.298 174.957 176.300 -0.074 0.000 1.393 94 D CA 0.180 54.109 54.000 -0.119 0.000 0.887 94 D CB 1.096 41.831 40.800 -0.107 0.000 1.447 94 D HN 0.919 nan 8.370 nan 0.000 0.524 95 G N -0.429 108.337 108.800 -0.056 0.000 2.356 95 G HA2 0.374 4.334 3.960 -0.000 0.000 0.294 95 G HA3 0.374 4.334 3.960 -0.000 0.000 0.294 95 G C -1.210 173.681 174.900 -0.015 0.000 1.423 95 G CA -0.729 44.355 45.100 -0.028 0.000 0.806 95 G HN 0.370 nan 8.290 nan 0.000 0.527 96 I N 0.627 121.196 120.570 -0.002 0.000 2.752 96 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 96 I C 0.666 176.795 176.117 0.019 0.000 1.188 96 I CA 0.290 61.592 61.300 0.004 0.000 1.427 96 I CB 0.695 38.700 38.000 0.008 0.000 1.365 96 I HN 0.363 nan 8.210 nan 0.000 0.585 97 K N 4.789 125.196 120.400 0.011 0.000 2.227 97 K HA 0.499 4.819 4.320 -0.000 0.000 0.280 97 K C 0.015 176.639 176.600 0.040 0.000 1.041 97 K CA -0.524 55.778 56.287 0.026 0.000 0.905 97 K CB 1.181 33.674 32.500 -0.011 0.000 1.068 97 K HN 0.726 nan 8.250 nan 0.000 0.470 98 A N 2.996 125.862 122.820 0.077 0.000 2.531 98 A HA 0.197 4.517 4.320 -0.000 0.000 0.236 98 A C 0.042 177.649 177.584 0.039 0.000 1.062 98 A CA 0.345 52.420 52.037 0.063 0.000 0.760 98 A CB 0.127 19.179 19.000 0.088 0.000 0.995 98 A HN 0.718 nan 8.150 nan 0.000 0.501 99 T N -0.127 114.442 114.554 0.025 0.000 2.804 99 T HA 0.886 5.236 4.350 -0.000 0.000 0.290 99 T C -0.418 174.292 174.700 0.016 0.000 1.099 99 T CA 0.175 62.282 62.100 0.013 0.000 1.011 99 T CB 1.922 70.794 68.868 0.008 0.000 1.291 99 T HN 2.159 nan 8.240 nan 0.000 0.523 100 A N 0.399 123.228 122.820 0.015 0.000 2.574 100 A HA 0.579 4.898 4.320 -0.000 0.000 0.298 100 A C -1.059 176.543 177.584 0.029 0.000 0.987 100 A CA -0.875 51.175 52.037 0.022 0.000 0.678 100 A CB 0.453 19.469 19.000 0.026 0.000 1.296 100 A HN 0.640 nan 8.150 nan 0.000 0.420 101 T N 2.254 116.828 114.554 0.032 0.000 2.770 101 T HA 0.520 4.870 4.350 -0.000 0.000 0.297 101 T C 0.020 174.750 174.700 0.049 0.000 0.997 101 T CA -0.124 62.000 62.100 0.040 0.000 0.949 101 T CB 0.406 69.293 68.868 0.031 0.000 0.941 101 T HN 0.542 nan 8.240 nan 0.000 0.457 102 L N 3.062 124.327 121.223 0.069 0.000 2.395 102 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 102 L C 1.521 178.424 176.870 0.056 0.000 1.133 102 L CA 0.014 54.900 54.840 0.075 0.000 0.812 102 L CB 0.434 42.564 42.059 0.119 0.000 1.125 102 L HN 0.909 nan 8.230 nan 0.000 0.452 103 A N 3.008 125.855 122.820 0.045 0.000 4.797 103 A HA -0.347 3.973 4.320 -0.000 0.000 0.360 103 A C 0.737 178.338 177.584 0.027 0.000 1.577 103 A CA 2.438 54.494 52.037 0.031 0.000 0.755 103 A CB -1.900 17.116 19.000 0.027 0.000 1.437 103 A HN 0.677 nan 8.150 nan 0.000 0.416 104 T N 0.354 114.923 114.554 0.026 0.000 2.892 104 T HA 0.520 4.869 4.350 -0.000 0.000 0.311 104 T C -0.939 173.776 174.700 0.026 0.000 1.033 104 T CA 0.504 62.617 62.100 0.022 0.000 0.991 104 T CB 0.965 69.843 68.868 0.016 0.000 0.981 104 T HN 0.634 nan 8.240 nan 0.000 0.457 105 D N 1.415 121.832 120.400 0.028 0.000 2.802 105 D HA -0.112 4.528 4.640 -0.000 0.000 0.229 105 D C -0.322 176.004 176.300 0.042 0.000 1.203 105 D CA 0.579 54.597 54.000 0.031 0.000 0.712 105 D CB -0.868 39.946 40.800 0.024 0.000 0.973 105 D HN 0.356 nan 8.370 nan 0.000 0.407 106 V N 0.827 120.776 119.914 0.058 0.000 2.384 106 V HA 0.142 4.262 4.120 -0.000 0.000 0.257 106 V C 0.450 176.607 176.094 0.105 0.000 0.969 106 V CA -0.858 61.495 62.300 0.089 0.000 0.910 106 V CB 1.441 33.325 31.823 0.102 0.000 1.150 106 V HN 0.161 nan 8.190 nan 0.000 0.481 107 V N 3.211 123.171 119.914 0.076 0.000 2.486 107 V HA -0.006 4.114 4.120 -0.000 0.000 0.290 107 V C 0.402 176.525 176.094 0.048 0.000 0.991 107 V CA 0.576 62.907 62.300 0.053 0.000 1.142 107 V CB 0.710 32.552 31.823 0.032 0.000 0.926 107 V HN 0.488 nan 8.190 nan 0.000 0.472 108 V N 5.600 125.527 119.914 0.022 0.000 2.334 108 V HA 0.475 4.595 4.120 -0.000 0.000 0.281 108 V C 0.387 176.432 176.094 -0.081 0.000 1.016 108 V CA -0.310 61.949 62.300 -0.068 0.000 0.832 108 V CB 1.750 33.551 31.823 -0.037 0.000 0.999 108 V HN 1.011 nan 8.190 nan 0.000 0.439 109 T N 2.408 116.890 114.554 -0.120 0.000 2.888 109 T HA 0.832 5.182 4.350 -0.000 0.000 0.284 109 T C 0.118 174.769 174.700 -0.081 0.000 1.017 109 T CA -0.340 61.716 62.100 -0.073 0.000 1.022 109 T CB 1.882 70.714 68.868 -0.060 0.000 1.013 109 T HN 0.907 nan 8.240 nan 0.000 0.465 110 A N 2.180 125.000 122.820 -0.000 0.000 2.466 110 A HA 0.319 4.639 4.320 -0.000 0.000 0.238 110 A C 1.515 179.072 177.584 -0.045 0.000 1.074 110 A CA -0.251 51.840 52.037 0.089 0.000 0.774 110 A CB 0.034 19.188 19.000 0.256 0.000 1.015 110 A HN 1.117 nan 8.150 nan 0.000 0.498 111 K N 0.198 120.538 120.400 -0.099 0.000 2.001 111 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 111 K C -0.340 175.849 176.600 -0.685 0.000 1.048 111 K CA 1.231 57.239 56.287 -0.464 0.000 0.932 111 K CB -0.240 31.858 32.500 -0.670 0.000 0.715 111 K HN 0.700 nan 8.250 nan 0.000 0.437 112 Y N -0.610 119.281 120.300 -0.681 0.000 2.596 112 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 112 Y C 0.698 176.325 175.900 -0.455 0.000 1.167 112 Y CA -1.029 56.623 58.100 -0.746 0.000 1.246 112 Y CB 0.888 38.574 38.460 -1.290 0.000 1.347 112 Y HN 0.043 nan 8.280 nan 0.000 0.515 113 G N -0.807 107.922 108.800 -0.118 0.000 2.367 113 G HA2 0.556 4.516 3.960 -0.000 0.000 0.314 113 G HA3 0.556 4.516 3.960 -0.000 0.000 0.314 113 G C -0.413 174.511 174.900 0.039 0.000 1.130 113 G CA -0.065 45.020 45.100 -0.026 0.000 0.864 113 G HN 1.009 nan 8.290 nan 0.000 0.486 114 G N 0.433 109.303 108.800 0.117 0.000 2.333 114 G HA2 0.208 4.168 3.960 -0.000 0.000 0.330 114 G HA3 0.208 4.168 3.960 -0.000 0.000 0.330 114 G C 0.689 175.699 174.900 0.183 0.000 1.465 114 G CA -0.249 44.938 45.100 0.146 0.000 0.996 114 G HN 1.341 nan 8.290 nan 0.000 0.655 115 I N -0.893 119.744 120.570 0.113 0.000 2.850 115 I HA -0.038 4.132 4.170 -0.000 0.000 0.266 115 I C 1.912 178.080 176.117 0.085 0.000 1.257 115 I CA 0.974 62.323 61.300 0.081 0.000 1.465 115 I CB -0.537 37.487 38.000 0.039 0.000 1.091 115 I HN 0.222 nan 8.210 nan 0.000 0.467 116 V N 2.310 122.308 119.914 0.140 0.000 2.626 116 V HA -0.097 4.023 4.120 -0.000 0.000 0.252 116 V C 2.749 178.820 176.094 -0.038 0.000 1.067 116 V CA 1.846 64.152 62.300 0.010 0.000 1.081 116 V CB -1.165 30.619 31.823 -0.065 0.000 0.686 116 V HN 0.671 nan 8.190 nan 0.000 0.468 117 G N 0.487 109.398 108.800 0.186 0.000 2.471 117 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 117 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 117 G C 1.225 176.169 174.900 0.074 0.000 1.125 117 G CA 0.458 45.673 45.100 0.192 0.000 0.775 117 G HN 0.557 nan 8.290 nan 0.000 0.548 118 N N 0.802 119.533 118.700 0.052 0.000 2.521 118 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 118 N C 1.586 177.096 175.510 -0.000 0.000 1.146 118 N CA 0.521 53.587 53.050 0.026 0.000 0.893 118 N CB 0.330 38.832 38.487 0.025 0.000 0.975 118 N HN 0.193 nan 8.380 nan 0.000 0.451 119 S N 0.054 115.739 115.700 -0.025 0.000 2.540 119 S HA 0.281 4.751 4.470 -0.000 0.000 0.218 119 S C 0.847 175.418 174.600 -0.048 0.000 0.977 119 S CA -0.336 57.837 58.200 -0.044 0.000 0.918 119 S CB 0.828 63.986 63.200 -0.070 0.000 0.806 119 S HN 0.180 nan 8.310 nan 0.000 0.496 120 I N 2.236 122.784 120.570 -0.037 0.000 2.474 120 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 120 I C 0.338 176.467 176.117 0.020 0.000 1.048 120 I CA 0.134 61.423 61.300 -0.018 0.000 1.383 120 I CB 1.335 39.339 38.000 0.008 0.000 1.412 120 I HN -0.024 nan 8.210 nan 0.000 0.531 121 T N 6.602 121.190 114.554 0.057 0.000 3.237 121 T HA 0.518 4.868 4.350 -0.000 0.000 0.319 121 T C -0.976 173.822 174.700 0.163 0.000 1.037 121 T CA -0.477 61.669 62.100 0.076 0.000 1.048 121 T CB 0.608 69.488 68.868 0.021 0.000 1.081 121 T HN 0.212 nan 8.240 nan 0.000 0.455 122 I N 4.739 125.393 120.570 0.139 0.000 2.331 122 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 122 I C 0.221 176.435 176.117 0.161 0.000 0.998 122 I CA -0.250 61.159 61.300 0.182 0.000 1.267 122 I CB 1.528 39.641 38.000 0.188 0.000 1.386 122 I HN 0.512 nan 8.210 nan 0.000 0.476 123 K N 6.757 127.283 120.400 0.209 0.000 2.507 123 K HA 0.542 4.862 4.320 -0.000 0.000 0.253 123 K C -1.604 175.072 176.600 0.127 0.000 0.969 123 K CA -0.546 55.833 56.287 0.154 0.000 0.908 123 K CB 1.681 34.290 32.500 0.182 0.000 1.127 123 K HN 0.459 nan 8.250 nan 0.000 0.437 124 V N 4.514 124.477 119.914 0.082 0.000 2.370 124 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 124 V C -1.027 175.090 176.094 0.038 0.000 1.029 124 V CA -0.124 62.209 62.300 0.054 0.000 0.870 124 V CB 1.210 33.056 31.823 0.038 0.000 0.984 124 V HN 0.861 nan 8.190 nan 0.000 0.451 125 D N 3.853 124.272 120.400 0.033 0.000 2.650 125 D HA 0.441 5.081 4.640 -0.000 0.000 0.255 125 D C -0.638 175.669 176.300 0.012 0.000 1.135 125 D CA -0.443 53.572 54.000 0.023 0.000 1.099 125 D CB 1.186 42.004 40.800 0.029 0.000 1.273 125 D HN 0.717 nan 8.370 nan 0.000 0.628 126 E N 0.219 120.424 120.200 0.009 0.000 2.231 126 E HA 0.187 4.537 4.350 -0.000 0.000 0.277 126 E C -0.579 176.022 176.600 0.003 0.000 0.999 126 E CA -0.467 55.935 56.400 0.003 0.000 0.827 126 E CB 1.081 30.782 29.700 0.003 0.000 1.101 126 E HN 0.293 nan 8.360 nan 0.000 0.393 127 N N 2.394 121.093 118.700 -0.002 0.000 2.497 127 N HA -0.016 4.724 4.740 -0.000 0.000 0.268 127 N C 1.205 176.715 175.510 -0.000 0.000 1.171 127 N CA -0.251 52.797 53.050 -0.002 0.000 0.948 127 N CB 0.957 39.440 38.487 -0.006 0.000 1.069 127 N HN 0.363 nan 8.380 nan 0.000 0.460 128 V N 1.685 121.600 119.914 0.001 0.000 2.649 128 V HA -0.032 4.088 4.120 -0.000 0.000 0.248 128 V C 1.308 177.402 176.094 0.000 0.000 1.054 128 V CA 0.914 63.215 62.300 0.002 0.000 1.073 128 V CB -0.080 31.745 31.823 0.003 0.000 0.699 128 V HN 0.484 nan 8.190 nan 0.000 0.463 129 V N 1.375 121.289 119.914 -0.001 0.000 3.577 129 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 129 V C 0.205 176.297 176.094 -0.002 0.000 1.317 129 V CA 0.974 63.274 62.300 -0.001 0.000 1.169 129 V CB -1.090 30.733 31.823 -0.001 0.000 1.011 129 V HN 0.748 nan 8.190 nan 0.000 0.426 130 D N -1.102 119.296 120.400 -0.003 0.000 2.676 130 D HA -0.028 4.612 4.640 -0.000 0.000 0.170 130 D C 0.859 177.157 176.300 -0.005 0.000 1.202 130 D CA 0.203 54.201 54.000 -0.004 0.000 1.364 130 D CB 0.465 41.262 40.800 -0.006 0.000 1.411 130 D HN -0.112 nan 8.370 nan 0.000 0.664 131 S N 0.950 116.648 115.700 -0.003 0.000 2.488 131 S HA -0.181 4.289 4.470 -0.000 0.000 0.246 131 S C 1.784 176.381 174.600 -0.005 0.000 0.992 131 S CA 2.045 60.243 58.200 -0.003 0.000 0.963 131 S CB 0.028 63.226 63.200 -0.002 0.000 0.754 131 S HN 0.527 nan 8.310 nan 0.000 0.519 132 S N -0.488 115.209 115.700 -0.006 0.000 2.496 132 S HA 0.202 4.672 4.470 -0.000 0.000 0.224 132 S C 0.587 175.180 174.600 -0.011 0.000 0.996 132 S CA -0.122 58.074 58.200 -0.008 0.000 0.927 132 S CB 0.020 63.215 63.200 -0.008 0.000 0.774 132 S HN 0.432 nan 8.310 nan 0.000 0.524 133 K N 0.440 120.833 120.400 -0.012 0.000 2.211 133 K HA 0.631 4.951 4.320 -0.000 0.000 0.237 133 K C -1.116 175.475 176.600 -0.015 0.000 1.002 133 K CA -0.887 55.391 56.287 -0.016 0.000 0.885 133 K CB 0.939 33.428 32.500 -0.018 0.000 1.136 133 K HN -0.050 nan 8.250 nan 0.000 0.448 134 K N 0.461 120.848 120.400 -0.022 0.000 2.340 134 K HA 0.295 4.615 4.320 -0.000 0.000 0.244 134 K C -1.340 175.248 176.600 -0.020 0.000 0.973 134 K CA -0.704 55.572 56.287 -0.018 0.000 0.828 134 K CB 1.155 33.642 32.500 -0.022 0.000 1.226 134 K HN 0.301 nan 8.250 nan 0.000 0.437 135 D N 1.297 121.693 120.400 -0.008 0.000 2.505 135 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 135 D C -0.962 175.341 176.300 0.005 0.000 1.136 135 D CA -0.242 53.755 54.000 -0.004 0.000 0.954 135 D CB 0.569 41.374 40.800 0.008 0.000 1.002 135 D HN 0.092 nan 8.370 nan 0.000 0.512 136 V N 2.427 122.333 119.914 -0.014 0.000 2.405 136 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 136 V C 0.929 177.033 176.094 0.017 0.000 1.048 136 V CA -0.183 62.118 62.300 0.002 0.000 0.966 136 V CB 0.709 32.495 31.823 -0.062 0.000 1.015 136 V HN 0.493 nan 8.190 nan 0.000 0.477 137 T N 1.575 116.155 114.554 0.043 0.000 2.887 137 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 137 T C -0.315 174.373 174.700 -0.019 0.000 1.021 137 T CA -0.580 61.498 62.100 -0.037 0.000 1.000 137 T CB 1.975 70.761 68.868 -0.137 0.000 1.034 137 T HN 0.490 nan 8.240 nan 0.000 0.467 138 T N 3.068 117.547 114.554 -0.126 0.000 2.797 138 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 138 T C -1.347 173.185 174.700 -0.280 0.000 0.991 138 T CA -0.329 61.733 62.100 -0.063 0.000 0.979 138 T CB 0.489 69.365 68.868 0.012 0.000 0.943 138 T HN 0.598 nan 8.240 nan 0.000 0.444 139 Y N 1.522 121.765 120.300 -0.095 0.000 2.509 139 Y HA 0.713 5.263 4.550 -0.000 0.000 0.341 139 Y C -0.280 175.501 175.900 -0.198 0.000 1.038 139 Y CA -1.519 56.498 58.100 -0.138 0.000 1.089 139 Y CB 1.505 39.914 38.460 -0.085 0.000 1.241 139 Y HN 0.406 nan 8.280 nan 0.000 0.468 140 L N 3.332 124.512 121.223 -0.071 0.000 2.492 140 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 140 L C -0.855 175.968 176.870 -0.079 0.000 1.028 140 L CA -0.423 54.321 54.840 -0.159 0.000 0.900 140 L CB 0.031 41.875 42.059 -0.358 0.000 1.191 140 L HN 0.853 nan 8.230 nan 0.000 0.459 141 N N 2.841 121.518 118.700 -0.038 0.000 2.862 141 N HA -0.166 4.574 4.740 -0.000 0.000 0.246 141 N C -0.171 175.338 175.510 -0.002 0.000 1.111 141 N CA 0.532 53.567 53.050 -0.026 0.000 0.688 141 N CB -0.479 37.989 38.487 -0.032 0.000 1.018 141 N HN 0.680 nan 8.380 nan 0.000 0.556 142 E N -2.035 118.174 120.200 0.015 0.000 3.496 142 E HA -0.172 4.178 4.350 -0.000 0.000 0.300 142 E C -0.812 175.882 176.600 0.157 0.000 0.877 142 E CA 1.257 57.666 56.400 0.015 0.000 1.050 142 E CB -0.890 28.791 29.700 -0.033 0.000 1.532 142 E HN 0.441 nan 8.360 nan 0.000 0.447 143 V N -0.541 119.483 119.914 0.183 0.000 2.483 143 V HA 0.787 4.907 4.120 -0.000 0.000 0.297 143 V C -0.044 176.054 176.094 0.005 0.000 1.027 143 V CA -0.275 62.097 62.300 0.120 0.000 0.855 143 V CB 1.508 33.341 31.823 0.016 0.000 0.995 143 V HN 0.336 nan 8.190 nan 0.000 0.424 144 A N 4.797 127.529 122.820 -0.147 0.000 2.531 144 A HA 0.458 4.778 4.320 -0.000 0.000 0.236 144 A C 0.835 178.240 177.584 -0.298 0.000 1.062 144 A CA 0.699 52.441 52.037 -0.492 0.000 0.760 144 A CB 0.709 19.426 19.000 -0.472 0.000 0.995 144 A HN 2.028 nan 8.150 nan 0.000 0.501 145 V N -1.757 117.955 119.914 -0.337 0.000 3.392 145 V HA 0.425 4.545 4.120 -0.000 0.000 0.285 145 V C -0.264 175.773 176.094 -0.096 0.000 1.582 145 V CA 0.677 62.825 62.300 -0.253 0.000 1.034 145 V CB -0.240 31.211 31.823 -0.620 0.000 0.846 145 V HN 0.873 nan 8.190 nan 0.000 0.431 146 D N 0.486 120.815 120.400 -0.117 0.000 2.726 146 D HA 0.381 5.021 4.640 -0.000 0.000 0.203 146 D C -1.185 175.089 176.300 -0.044 0.000 1.297 146 D CA -0.117 53.880 54.000 -0.005 0.000 0.863 146 D CB 1.878 42.749 40.800 0.118 0.000 1.669 146 D HN 0.312 nan 8.370 nan 0.000 0.561 147 K N 2.967 123.348 120.400 -0.031 0.000 2.426 147 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 147 K C -1.210 175.382 176.600 -0.014 0.000 0.936 147 K CA -0.562 55.702 56.287 -0.039 0.000 0.801 147 K CB 1.395 33.858 32.500 -0.062 0.000 1.139 147 K HN 0.431 nan 8.250 nan 0.000 0.424 148 Q N 2.468 122.257 119.800 -0.019 0.000 2.330 148 Q HA 0.349 4.689 4.340 -0.000 0.000 0.269 148 Q C -1.168 174.805 176.000 -0.045 0.000 1.022 148 Q CA -0.991 54.792 55.803 -0.033 0.000 0.796 148 Q CB 2.726 31.429 28.738 -0.060 0.000 1.271 148 Q HN 0.304 nan 8.270 nan 0.000 0.450 149 V N 4.047 123.939 119.914 -0.036 0.000 2.270 149 V HA 0.247 4.367 4.120 -0.000 0.000 0.263 149 V C -0.000 176.069 176.094 -0.041 0.000 1.066 149 V CA -0.439 61.841 62.300 -0.033 0.000 0.857 149 V CB 0.425 32.236 31.823 -0.021 0.000 1.099 149 V HN 0.558 nan 8.190 nan 0.000 0.476 150 V N 1.891 121.771 119.914 -0.057 0.000 3.019 150 V HA 0.960 5.080 4.120 -0.000 0.000 0.317 150 V C 0.879 176.942 176.094 -0.051 0.000 1.094 150 V CA 0.233 62.496 62.300 -0.062 0.000 1.000 150 V CB 1.845 33.609 31.823 -0.097 0.000 1.060 150 V HN 0.517 nan 8.190 nan 0.000 0.443 151 G N 0.145 108.919 108.800 -0.044 0.000 2.641 151 G HA2 0.273 4.233 3.960 -0.000 0.000 0.207 151 G HA3 0.273 4.233 3.960 -0.000 0.000 0.207 151 G C 0.616 175.494 174.900 -0.037 0.000 1.137 151 G CA 0.886 45.965 45.100 -0.034 0.000 0.824 151 G HN 0.960 nan 8.290 nan 0.000 0.547 152 T N -1.073 113.455 114.554 -0.043 0.000 2.942 152 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 152 T C 1.551 176.212 174.700 -0.064 0.000 1.044 152 T CA 0.376 62.451 62.100 -0.042 0.000 1.023 152 T CB 1.633 70.483 68.868 -0.030 0.000 1.123 152 T HN 0.201 nan 8.240 nan 0.000 0.512 153 A N 1.800 124.587 122.820 -0.055 0.000 1.972 153 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 153 A C 2.466 180.005 177.584 -0.075 0.000 1.169 153 A CA 2.272 54.266 52.037 -0.071 0.000 0.635 153 A CB -1.041 17.941 19.000 -0.030 0.000 0.810 153 A HN 0.777 nan 8.150 nan 0.000 0.446 154 S N -0.173 115.500 115.700 -0.045 0.000 2.383 154 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 154 S C 1.533 176.105 174.600 -0.047 0.000 1.026 154 S CA 1.270 59.451 58.200 -0.031 0.000 0.981 154 S CB -0.289 62.901 63.200 -0.016 0.000 0.818 154 S HN 0.729 nan 8.310 nan 0.000 0.472 155 E N 0.643 120.805 120.200 -0.064 0.000 2.510 155 E HA -0.007 4.343 4.350 -0.000 0.000 0.202 155 E C -0.350 176.187 176.600 -0.104 0.000 1.072 155 E CA 0.187 56.547 56.400 -0.067 0.000 0.883 155 E CB -0.237 29.426 29.700 -0.062 0.000 0.818 155 E HN 0.460 nan 8.360 nan 0.000 0.548 156 L N 2.075 123.197 121.223 -0.168 0.000 2.315 156 L HA 0.239 4.579 4.340 -0.000 0.000 0.283 156 L C -0.001 176.817 176.870 -0.087 0.000 1.089 156 L CA -0.194 54.466 54.840 -0.300 0.000 0.833 156 L CB 0.560 42.179 42.059 -0.733 0.000 1.170 156 L HN -0.037 nan 8.230 nan 0.000 0.442 157 I N 2.807 123.375 120.570 -0.004 0.000 2.336 157 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 157 I C -0.084 176.171 176.117 0.231 0.000 0.991 157 I CA -0.926 60.433 61.300 0.098 0.000 1.227 157 I CB 1.240 39.273 38.000 0.055 0.000 1.366 157 I HN 0.466 nan 8.210 nan 0.000 0.466 158 D N 4.431 124.966 120.400 0.225 0.000 2.506 158 D HA 0.106 4.746 4.640 -0.000 0.000 0.234 158 D C 0.269 176.640 176.300 0.118 0.000 1.143 158 D CA 0.476 54.584 54.000 0.180 0.000 0.871 158 D CB 0.676 41.509 40.800 0.056 0.000 1.190 158 D HN 0.629 nan 8.370 nan 0.000 0.459 159 S N 0.624 116.380 115.700 0.093 0.000 2.798 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.312 159 S C 0.467 175.046 174.600 -0.035 0.000 1.122 159 S CA -0.966 57.280 58.200 0.077 0.000 0.949 159 S CB 0.872 64.183 63.200 0.185 0.000 1.235 159 S HN 0.408 nan 8.310 nan 0.000 0.552 160 N N -0.472 118.166 118.700 -0.104 0.000 2.485 160 N HA 0.170 4.910 4.740 -0.000 0.000 0.199 160 N C -0.441 174.749 175.510 -0.532 0.000 1.236 160 N CA 0.394 53.251 53.050 -0.322 0.000 0.852 160 N CB -0.116 38.148 38.487 -0.371 0.000 1.018 160 N HN 0.500 nan 8.380 nan 0.000 0.457 161 Y N -1.154 119.202 120.300 0.093 0.000 2.640 161 Y HA 0.180 4.730 4.550 -0.000 0.000 0.274 161 Y C 0.607 176.536 175.900 0.047 0.000 1.164 161 Y CA -0.458 57.732 58.100 0.149 0.000 1.189 161 Y CB 0.504 39.003 38.460 0.065 0.000 1.333 161 Y HN -0.159 nan 8.280 nan 0.000 0.494 162 V N -2.779 117.154 119.914 0.031 0.000 3.158 162 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 162 V C -0.464 175.410 176.094 -0.366 0.000 1.181 162 V CA -1.095 61.070 62.300 -0.224 0.000 1.054 162 V CB 1.977 33.524 31.823 -0.459 0.000 1.085 162 V HN -0.121 nan 8.190 nan 0.000 0.446 163 S N 1.077 116.488 115.700 -0.482 0.000 2.775 163 S HA 0.676 5.146 4.470 -0.000 0.000 0.277 163 S C -1.040 173.353 174.600 -0.346 0.000 1.156 163 S CA -0.250 57.752 58.200 -0.330 0.000 1.081 163 S CB 0.537 63.633 63.200 -0.174 0.000 1.054 163 S HN 0.552 nan 8.310 nan 0.000 0.482 164 F N 2.264 122.219 119.950 0.008 0.000 2.412 164 F HA 0.414 4.941 4.527 -0.000 0.000 0.348 164 F C 0.975 176.778 175.800 0.004 0.000 1.102 164 F CA -0.484 57.522 58.000 0.010 0.000 1.196 164 F CB 0.681 39.688 39.000 0.013 0.000 1.144 164 F HN 0.205 nan 8.300 nan 0.000 0.541 165 K N 1.813 122.313 120.400 0.167 0.000 2.473 165 K HA 0.170 4.490 4.320 -0.000 0.000 0.246 165 K C -0.220 176.432 176.600 0.087 0.000 1.011 165 K CA -0.427 55.917 56.287 0.095 0.000 0.984 165 K CB 1.306 33.837 32.500 0.051 0.000 1.250 165 K HN 0.647 nan 8.250 nan 0.000 0.454 166 T N 1.512 116.112 114.554 0.077 0.000 2.799 166 T HA 0.064 4.414 4.350 -0.000 0.000 0.296 166 T C 0.173 174.894 174.700 0.034 0.000 0.947 166 T CA 0.372 62.502 62.100 0.050 0.000 1.141 166 T CB 0.579 69.468 68.868 0.035 0.000 0.891 166 T HN 0.489 nan 8.240 nan 0.000 0.533 167 T N 2.735 117.306 114.554 0.029 0.000 2.804 167 T HA 0.446 4.796 4.350 -0.000 0.000 0.272 167 T C 1.612 176.321 174.700 0.016 0.000 0.986 167 T CA -0.301 61.812 62.100 0.021 0.000 0.999 167 T CB 1.001 69.882 68.868 0.022 0.000 1.307 167 T HN 0.600 nan 8.240 nan 0.000 0.586 168 S N 0.659 116.366 115.700 0.013 0.000 2.338 168 S HA -0.057 4.413 4.470 -0.000 0.000 0.218 168 S C 1.846 176.452 174.600 0.009 0.000 1.032 168 S CA 1.794 60.000 58.200 0.009 0.000 0.999 168 S CB -0.704 62.501 63.200 0.008 0.000 0.905 168 S HN 0.949 nan 8.310 nan 0.000 0.439 169 T N 0.862 115.423 114.554 0.010 0.000 3.509 169 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 169 T C 0.227 174.934 174.700 0.011 0.000 1.076 169 T CA -0.184 61.922 62.100 0.010 0.000 0.966 169 T CB -0.535 68.339 68.868 0.010 0.000 1.046 169 T HN -0.012 nan 8.240 nan 0.000 0.591 170 S N 2.649 118.356 115.700 0.012 0.000 2.465 170 S HA 0.224 4.694 4.470 -0.000 0.000 0.280 170 S C 0.048 174.652 174.600 0.007 0.000 1.232 170 S CA -0.289 57.919 58.200 0.013 0.000 1.066 170 S CB 0.276 63.484 63.200 0.013 0.000 0.929 170 S HN 0.463 nan 8.310 nan 0.000 0.494 171 E N 2.634 122.839 120.200 0.008 0.000 2.265 171 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 171 E C -1.002 175.600 176.600 0.004 0.000 0.889 171 E CA -0.395 56.008 56.400 0.004 0.000 0.789 171 E CB 1.652 31.355 29.700 0.005 0.000 1.221 171 E HN 0.509 nan 8.360 nan 0.000 0.414 172 L N 3.693 124.914 121.223 -0.004 0.000 2.462 172 L HA 0.086 4.426 4.340 -0.000 0.000 0.283 172 L C -0.036 176.834 176.870 0.000 0.000 1.166 172 L CA -0.037 54.800 54.840 -0.005 0.000 0.964 172 L CB 0.126 42.171 42.059 -0.023 0.000 1.294 172 L HN 0.282 nan 8.230 nan 0.000 0.449 173 Q N 1.917 121.722 119.800 0.008 0.000 2.259 173 Q HA 0.179 4.519 4.340 -0.000 0.000 0.246 173 Q C -0.336 175.671 176.000 0.012 0.000 0.920 173 Q CA -0.390 55.419 55.803 0.009 0.000 0.895 173 Q CB 1.439 30.184 28.738 0.011 0.000 1.220 173 Q HN 0.504 nan 8.270 nan 0.000 0.439 174 Q N 0.474 120.281 119.800 0.010 0.000 2.330 174 Q HA 0.339 4.679 4.340 -0.000 0.000 0.279 174 Q C -0.858 175.153 176.000 0.017 0.000 1.024 174 Q CA 0.143 55.954 55.803 0.013 0.000 0.900 174 Q CB 1.040 29.784 28.738 0.010 0.000 1.221 174 Q HN 0.341 nan 8.270 nan 0.000 0.396 175 S N 1.579 117.293 115.700 0.023 0.000 2.538 175 S HA 0.411 4.881 4.470 -0.000 0.000 0.288 175 S C 0.368 174.981 174.600 0.021 0.000 1.108 175 S CA -0.177 58.037 58.200 0.023 0.000 0.971 175 S CB 1.169 64.389 63.200 0.033 0.000 1.041 175 S HN 0.830 nan 8.310 nan 0.000 0.483 176 S N 2.864 118.570 115.700 0.010 0.000 2.428 176 S HA 0.331 4.801 4.470 -0.000 0.000 0.230 176 S C 1.002 175.596 174.600 -0.011 0.000 1.014 176 S CA 0.438 58.638 58.200 -0.001 0.000 0.957 176 S CB -0.280 62.914 63.200 -0.009 0.000 0.784 176 S HN 1.746 nan 8.310 nan 0.000 0.499 177 G N 0.474 109.272 108.800 -0.002 0.000 2.046 177 G HA2 0.293 4.253 3.960 -0.000 0.000 0.180 177 G HA3 0.293 4.253 3.960 -0.000 0.000 0.180 177 G C -0.746 174.153 174.900 -0.002 0.000 1.990 177 G CA -0.359 44.734 45.100 -0.010 0.000 0.997 177 G HN 0.354 nan 8.290 nan 0.000 0.592 178 T N 0.631 115.198 114.554 0.023 0.000 2.749 178 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 178 T C 0.562 175.279 174.700 0.027 0.000 0.970 178 T CA 0.383 62.497 62.100 0.023 0.000 0.980 178 T CB 1.263 70.152 68.868 0.035 0.000 0.924 178 T HN 0.955 nan 8.240 nan 0.000 0.456 179 T N 5.045 119.607 114.554 0.014 0.000 2.907 179 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 179 T C -0.045 174.666 174.700 0.019 0.000 1.004 179 T CA -0.825 61.283 62.100 0.015 0.000 1.063 179 T CB 0.309 69.176 68.868 -0.001 0.000 0.992 179 T HN 0.439 nan 8.240 nan 0.000 0.483 180 L N 4.051 125.288 121.223 0.024 0.000 2.453 180 L HA 0.711 5.051 4.340 -0.000 0.000 0.261 180 L C 0.336 177.221 176.870 0.024 0.000 1.179 180 L CA 0.138 54.994 54.840 0.026 0.000 0.813 180 L CB 1.061 43.141 42.059 0.035 0.000 1.110 180 L HN 0.534 nan 8.230 nan 0.000 0.466 181 V N -0.521 119.408 119.914 0.025 0.000 3.204 181 V HA 0.732 4.852 4.120 -0.000 0.000 0.298 181 V C 0.237 176.346 176.094 0.025 0.000 1.328 181 V CA 0.345 62.658 62.300 0.023 0.000 1.035 181 V CB 1.930 33.762 31.823 0.015 0.000 1.095 181 V HN 0.842 nan 8.190 nan 0.000 0.442 182 G N 2.903 111.717 108.800 0.024 0.000 2.184 182 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.206 182 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.206 182 G C 0.628 175.546 174.900 0.029 0.000 0.995 182 G CA 0.122 45.236 45.100 0.022 0.000 0.651 182 G HN 1.928 nan 8.290 nan 0.000 0.511 183 G N 0.574 109.399 108.800 0.043 0.000 2.378 183 G HA2 0.656 4.616 3.960 -0.000 0.000 0.255 183 G HA3 0.656 4.616 3.960 -0.000 0.000 0.255 183 G C 0.266 175.193 174.900 0.045 0.000 1.270 183 G CA 1.283 46.419 45.100 0.060 0.000 0.876 183 G HN 1.563 nan 8.290 nan 0.000 0.521 184 T N -0.710 113.867 114.554 0.039 0.000 2.853 184 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 184 T C -1.716 172.992 174.700 0.014 0.000 1.307 184 T CA -1.090 61.023 62.100 0.022 0.000 1.019 184 T CB 2.567 71.441 68.868 0.011 0.000 1.264 184 T HN 0.452 nan 8.240 nan 0.000 0.497 185 D N 1.985 122.386 120.400 0.001 0.000 2.629 185 D HA 0.238 4.878 4.640 -0.000 0.000 0.250 185 D C -0.152 176.133 176.300 -0.026 0.000 1.126 185 D CA -0.649 53.341 54.000 -0.017 0.000 0.852 185 D CB 1.716 42.501 40.800 -0.026 0.000 1.335 185 D HN 0.799 nan 8.370 nan 0.000 0.518 186 Q N 1.176 120.957 119.800 -0.032 0.000 2.314 186 Q HA 0.314 4.654 4.340 -0.000 0.000 0.258 186 Q C -2.302 173.675 176.000 -0.038 0.000 0.954 186 Q CA -1.492 54.293 55.803 -0.030 0.000 0.890 186 Q CB 0.570 29.291 28.738 -0.028 0.000 1.210 186 Q HN 0.199 nan 8.270 nan 0.000 0.410 187 P HA -0.068 nan 4.420 nan 0.000 0.267 187 P C -0.246 177.036 177.300 -0.030 0.000 1.201 187 P CA -0.164 62.919 63.100 -0.029 0.000 0.775 187 P CB 0.451 32.140 31.700 -0.018 0.000 0.854 188 V N 1.887 121.783 119.914 -0.030 0.000 2.529 188 V HA 0.112 4.232 4.120 -0.000 0.000 0.292 188 V C 1.358 177.469 176.094 0.029 0.000 1.028 188 V CA 0.299 62.584 62.300 -0.024 0.000 1.074 188 V CB 0.053 31.862 31.823 -0.024 0.000 0.958 188 V HN 0.759 nan 8.190 nan 0.000 0.481 189 T N 2.650 117.225 114.554 0.035 0.000 2.929 189 T HA 0.230 4.580 4.350 -0.000 0.000 0.284 189 T C 1.095 175.877 174.700 0.136 0.000 1.014 189 T CA -0.411 61.726 62.100 0.062 0.000 1.051 189 T CB 0.698 69.588 68.868 0.038 0.000 1.028 189 T HN 0.736 nan 8.240 nan 0.000 0.485 190 N N 1.761 120.535 118.700 0.123 0.000 2.348 190 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 190 N C 1.673 177.300 175.510 0.194 0.000 1.019 190 N CA 0.526 53.673 53.050 0.162 0.000 0.880 190 N CB -0.158 38.369 38.487 0.065 0.000 0.965 190 N HN 0.540 nan 8.380 nan 0.000 0.437 191 L N 0.871 122.173 121.223 0.132 0.000 2.093 191 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 191 L C 1.598 178.550 176.870 0.136 0.000 1.085 191 L CA 1.176 56.085 54.840 0.116 0.000 0.755 191 L CB -0.191 41.912 42.059 0.073 0.000 0.904 191 L HN 0.094 nan 8.230 nan 0.000 0.435 192 D N -1.068 119.402 120.400 0.116 0.000 2.149 192 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 192 D C 2.005 178.371 176.300 0.110 0.000 0.990 192 D CA 1.483 55.527 54.000 0.074 0.000 0.839 192 D CB -0.267 40.509 40.800 -0.041 0.000 0.948 192 D HN 0.343 nan 8.370 nan 0.000 0.460 193 Y N 0.914 121.288 120.300 0.123 0.000 2.352 193 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 193 Y C 2.603 178.675 175.900 0.287 0.000 1.136 193 Y CA 1.132 59.359 58.100 0.212 0.000 1.227 193 Y CB -0.310 38.231 38.460 0.135 0.000 0.991 193 Y HN -0.050 nan 8.280 nan 0.000 0.545 194 T N -0.935 113.808 114.554 0.316 0.000 2.770 194 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 194 T C 1.862 176.612 174.700 0.083 0.000 1.039 194 T CA 1.055 63.266 62.100 0.184 0.000 1.142 194 T CB -0.156 68.794 68.868 0.138 0.000 0.868 194 T HN 0.178 nan 8.240 nan 0.000 0.435 195 Q N 0.366 120.223 119.800 0.096 0.000 2.181 195 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 195 Q C 1.946 177.887 176.000 -0.099 0.000 0.980 195 Q CA 1.199 57.034 55.803 0.053 0.000 0.862 195 Q CB -0.588 28.229 28.738 0.132 0.000 0.905 195 Q HN 0.678 nan 8.270 nan 0.000 0.429 196 F N 0.457 120.198 119.950 -0.348 0.000 2.095 196 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 196 F C 1.851 177.319 175.800 -0.554 0.000 1.104 196 F CA 1.070 58.515 58.000 -0.924 0.000 1.232 196 F CB -0.104 38.566 39.000 -0.550 0.000 0.987 196 F HN 0.000 nan 8.300 nan 0.000 0.475 197 L N -0.029 120.811 121.223 -0.638 0.000 2.265 197 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 197 L C 2.186 178.695 176.870 -0.602 0.000 1.117 197 L CA 0.548 54.796 54.840 -0.986 0.000 0.782 197 L CB -0.641 40.920 42.059 -0.830 0.000 0.914 197 L HN 0.151 nan 8.230 nan 0.000 0.441 198 V N -1.504 118.237 119.914 -0.288 0.000 2.407 198 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 198 V C 2.404 178.475 176.094 -0.039 0.000 1.041 198 V CA 1.720 63.969 62.300 -0.086 0.000 1.040 198 V CB -0.137 31.669 31.823 -0.027 0.000 0.671 198 V HN 0.327 nan 8.190 nan 0.000 0.455 199 S N 0.474 116.116 115.700 -0.098 0.000 2.453 199 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 199 S C 2.144 176.874 174.600 0.216 0.000 1.005 199 S CA 1.003 59.248 58.200 0.075 0.000 0.949 199 S CB -0.284 62.959 63.200 0.072 0.000 0.774 199 S HN 0.608 nan 8.310 nan 0.000 0.510 200 A N 1.764 124.596 122.820 0.021 0.000 2.070 200 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 200 A C 1.907 179.689 177.584 0.331 0.000 1.159 200 A CA 1.048 53.158 52.037 0.120 0.000 0.656 200 A CB -0.379 18.438 19.000 -0.305 0.000 0.800 200 A HN 0.542 nan 8.150 nan 0.000 0.453 201 E N -0.628 119.725 120.200 0.254 0.000 2.204 201 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 201 E C 1.525 178.203 176.600 0.130 0.000 0.989 201 E CA 0.740 57.276 56.400 0.226 0.000 0.824 201 E CB -0.190 29.616 29.700 0.176 0.000 0.756 201 E HN 0.578 nan 8.360 nan 0.000 0.477 202 G N 1.022 109.883 108.800 0.102 0.000 3.518 202 G HA2 0.019 3.979 3.960 -0.000 0.000 0.273 202 G HA3 0.019 3.979 3.960 -0.000 0.000 0.273 202 G C 0.004 174.855 174.900 -0.083 0.000 1.199 202 G CA -0.182 44.928 45.100 0.016 0.000 0.899 202 G HN -0.074 nan 8.290 nan 0.000 0.533 203 E N -0.003 120.175 120.200 -0.037 0.000 2.317 203 E HA 0.270 4.620 4.350 -0.000 0.000 0.270 203 E C -1.243 175.367 176.600 0.016 0.000 0.885 203 E CA -0.731 55.599 56.400 -0.117 0.000 0.760 203 E CB 1.905 31.466 29.700 -0.232 0.000 1.227 203 E HN 0.332 nan 8.360 nan 0.000 0.434 204 Y N 2.634 122.863 120.300 -0.119 0.000 2.434 204 Y HA 0.331 4.881 4.550 -0.000 0.000 0.341 204 Y C -0.012 175.815 175.900 -0.122 0.000 0.965 204 Y CA -0.975 56.996 58.100 -0.216 0.000 1.205 204 Y CB 0.306 38.681 38.460 -0.141 0.000 1.121 204 Y HN 0.348 nan 8.280 nan 0.000 0.507 205 F N -0.945 119.048 119.950 0.071 0.000 2.643 205 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 205 F C -0.578 175.230 175.800 0.014 0.000 1.096 205 F CA -1.596 56.417 58.000 0.023 0.000 0.953 205 F CB 1.115 40.119 39.000 0.007 0.000 1.345 205 F HN 0.148 nan 8.300 nan 0.000 0.468 206 D N -0.293 120.259 120.400 0.253 0.000 2.269 206 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 206 D C -0.081 176.378 176.300 0.265 0.000 0.962 206 D CA 1.296 55.379 54.000 0.138 0.000 0.884 206 D CB 0.339 41.178 40.800 0.066 0.000 1.023 206 D HN 0.590 nan 8.370 nan 0.000 0.484 207 T N 0.020 114.781 114.554 0.344 0.000 2.900 207 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 207 T C -0.981 173.862 174.700 0.239 0.000 1.044 207 T CA -0.620 61.647 62.100 0.278 0.000 0.995 207 T CB 2.297 71.237 68.868 0.119 0.000 1.072 207 T HN -0.052 nan 8.240 nan 0.000 0.473 208 I N 1.907 122.614 120.570 0.229 0.000 2.465 208 I HA 0.745 4.915 4.170 -0.000 0.000 0.291 208 I C -0.670 175.640 176.117 0.322 0.000 1.014 208 I CA -0.902 60.479 61.300 0.135 0.000 1.093 208 I CB 1.055 39.117 38.000 0.104 0.000 1.267 208 I HN 0.774 nan 8.210 nan 0.000 0.431 209 A N 6.611 129.590 122.820 0.264 0.000 2.312 209 A HA 0.556 4.876 4.320 -0.000 0.000 0.326 209 A C -1.241 176.471 177.584 0.213 0.000 1.172 209 A CA -0.335 51.824 52.037 0.205 0.000 0.821 209 A CB 0.535 19.601 19.000 0.109 0.000 1.166 209 A HN 0.739 nan 8.150 nan 0.000 0.493 210 F N 4.542 124.360 119.950 -0.221 0.000 2.550 210 F HA 0.369 4.896 4.527 -0.000 0.000 0.348 210 F C -1.787 173.887 175.800 -0.210 0.000 1.219 210 F CA -1.919 55.827 58.000 -0.422 0.000 1.203 210 F CB 2.079 40.194 39.000 -1.474 0.000 1.436 210 F HN 0.452 nan 8.300 nan 0.000 0.541 211 P HA -0.050 nan 4.420 nan 0.000 0.269 211 P C 0.248 177.459 177.300 -0.149 0.000 1.601 211 P CA 0.590 63.647 63.100 -0.070 0.000 0.831 211 P CB 0.173 31.870 31.700 -0.006 0.000 1.688 212 V N 0.425 120.038 119.914 -0.502 0.000 2.715 212 V HA 0.091 4.211 4.120 -0.000 0.000 0.299 212 V C 0.792 176.631 176.094 -0.425 0.000 1.054 212 V CA -0.112 61.778 62.300 -0.682 0.000 1.077 212 V CB 0.972 32.177 31.823 -1.029 0.000 0.972 212 V HN 0.246 nan 8.190 nan 0.000 0.484 213 S N 4.285 119.668 115.700 -0.527 0.000 2.558 213 S HA 0.007 4.477 4.470 -0.000 0.000 0.288 213 S C 1.394 175.788 174.600 -0.342 0.000 1.318 213 S CA 0.474 58.301 58.200 -0.622 0.000 1.056 213 S CB 0.890 63.813 63.200 -0.462 0.000 0.853 213 S HN 0.966 nan 8.310 nan 0.000 0.505 214 S N 3.529 119.071 115.700 -0.264 0.000 2.537 214 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 214 S C 1.866 176.415 174.600 -0.084 0.000 0.981 214 S CA 0.847 58.986 58.200 -0.102 0.000 0.948 214 S CB -0.279 62.900 63.200 -0.035 0.000 0.759 214 S HN 0.685 nan 8.310 nan 0.000 0.531 215 S N 1.635 117.262 115.700 -0.121 0.000 2.436 215 S HA -0.110 4.360 4.470 -0.000 0.000 0.215 215 S C 0.891 175.454 174.600 -0.062 0.000 1.047 215 S CA 0.642 58.792 58.200 -0.085 0.000 1.086 215 S CB -0.488 62.652 63.200 -0.099 0.000 1.072 215 S HN 0.526 nan 8.310 nan 0.000 0.411 216 D N 1.798 122.152 120.400 -0.076 0.000 2.402 216 D HA 0.027 4.667 4.640 -0.000 0.000 0.268 216 D C 0.844 177.137 176.300 -0.012 0.000 1.294 216 D CA 0.047 54.020 54.000 -0.044 0.000 0.945 216 D CB 0.790 41.556 40.800 -0.058 0.000 1.112 216 D HN -0.002 nan 8.370 nan 0.000 0.517 217 V N 4.720 124.639 119.914 0.008 0.000 2.591 217 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 217 V C 2.471 178.596 176.094 0.052 0.000 1.053 217 V CA 1.497 63.816 62.300 0.033 0.000 1.068 217 V CB -0.549 31.290 31.823 0.026 0.000 0.689 217 V HN 0.669 nan 8.190 nan 0.000 0.462 218 A N 0.347 123.192 122.820 0.043 0.000 1.873 218 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 218 A C 2.257 179.892 177.584 0.086 0.000 1.193 218 A CA 2.169 54.238 52.037 0.053 0.000 0.629 218 A CB -0.701 18.324 19.000 0.042 0.000 0.826 218 A HN 0.457 nan 8.150 nan 0.000 0.447 219 L N -0.663 120.625 121.223 0.107 0.000 1.978 219 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 219 L C 2.712 179.741 176.870 0.265 0.000 1.075 219 L CA 2.266 57.228 54.840 0.203 0.000 0.767 219 L CB -0.496 41.678 42.059 0.193 0.000 0.890 219 L HN 0.424 nan 8.230 nan 0.000 0.434 220 K N -0.938 119.620 120.400 0.263 0.000 2.127 220 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 220 K C 1.932 178.650 176.600 0.196 0.000 1.047 220 K CA 2.052 58.504 56.287 0.275 0.000 0.927 220 K CB -0.390 32.230 32.500 0.201 0.000 0.716 220 K HN 0.424 nan 8.250 nan 0.000 0.450 221 T N 0.707 115.336 114.554 0.125 0.000 2.737 221 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 221 T C 2.143 176.870 174.700 0.045 0.000 1.038 221 T CA 1.659 63.803 62.100 0.072 0.000 1.144 221 T CB -0.253 68.643 68.868 0.047 0.000 0.866 221 T HN 0.387 nan 8.240 nan 0.000 0.434 222 S N 1.382 117.118 115.700 0.059 0.000 2.442 222 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 222 S C 1.785 176.393 174.600 0.013 0.000 1.007 222 S CA 0.554 58.778 58.200 0.039 0.000 0.965 222 S CB -0.783 62.457 63.200 0.066 0.000 0.773 222 S HN 0.446 nan 8.310 nan 0.000 0.504 223 F N 2.897 122.717 119.950 -0.216 0.000 2.098 223 F HA 0.067 4.594 4.527 -0.000 0.000 0.294 223 F C 2.200 177.933 175.800 -0.112 0.000 1.107 223 F CA 0.979 58.728 58.000 -0.418 0.000 1.234 223 F CB -0.741 37.652 39.000 -1.012 0.000 1.002 223 F HN 0.057 nan 8.300 nan 0.000 0.472 224 V N 0.043 119.850 119.914 -0.177 0.000 2.380 224 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 224 V C 2.483 178.435 176.094 -0.235 0.000 1.063 224 V CA 2.110 64.282 62.300 -0.213 0.000 1.055 224 V CB -1.171 30.632 31.823 -0.032 0.000 0.657 224 V HN 0.400 nan 8.190 nan 0.000 0.455 225 S N -0.198 115.407 115.700 -0.157 0.000 2.355 225 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 225 S C 1.767 176.274 174.600 -0.156 0.000 1.031 225 S CA 1.789 59.898 58.200 -0.152 0.000 0.993 225 S CB -0.530 62.624 63.200 -0.077 0.000 0.859 225 S HN 0.656 nan 8.310 nan 0.000 0.453 226 F N 2.877 122.676 119.950 -0.251 0.000 2.091 226 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 226 F C 2.014 177.671 175.800 -0.239 0.000 1.103 226 F CA 1.398 59.260 58.000 -0.231 0.000 1.228 226 F CB -0.459 38.390 39.000 -0.251 0.000 0.984 226 F HN -0.017 nan 8.300 nan 0.000 0.477 227 V N 0.670 120.293 119.914 -0.485 0.000 2.358 227 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 227 V C 2.374 178.308 176.094 -0.266 0.000 1.047 227 V CA 2.242 64.273 62.300 -0.448 0.000 1.035 227 V CB -0.840 30.818 31.823 -0.276 0.000 0.658 227 V HN 0.292 nan 8.190 nan 0.000 0.452 228 K N -0.114 120.117 120.400 -0.282 0.000 2.063 228 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 228 K C 1.368 177.817 176.600 -0.252 0.000 1.048 228 K CA 1.047 57.118 56.287 -0.361 0.000 0.928 228 K CB -0.139 32.011 32.500 -0.582 0.000 0.713 228 K HN 0.447 nan 8.250 nan 0.000 0.442 232 D N 1.358 121.719 120.400 -0.065 0.000 2.349 232 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 232 D C 0.932 177.169 176.300 -0.105 0.000 1.029 232 D CA 0.888 54.839 54.000 -0.082 0.000 0.879 232 D CB 0.638 41.407 40.800 -0.051 0.000 0.906 232 D HN 0.376 nan 8.370 nan 0.000 0.528 233 E N -0.337 119.792 120.200 -0.119 0.000 2.406 233 E HA -0.024 4.326 4.350 -0.000 0.000 0.204 233 E C 1.273 177.810 176.600 -0.104 0.000 0.820 233 E CA 0.035 56.370 56.400 -0.108 0.000 1.136 233 E CB 0.483 30.116 29.700 -0.113 0.000 1.129 233 E HN -0.155 nan 8.360 nan 0.000 0.530 234 Q N -0.356 119.371 119.800 -0.122 0.000 2.408 234 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 234 Q C 0.858 176.788 176.000 -0.117 0.000 0.919 234 Q CA 0.988 56.726 55.803 -0.110 0.000 0.932 234 Q CB 0.973 29.640 28.738 -0.118 0.000 1.058 234 Q HN 0.457 nan 8.270 nan 0.000 0.517 235 G N -0.729 107.990 108.800 -0.134 0.000 2.179 235 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 235 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 235 G C -0.193 174.616 174.900 -0.153 0.000 0.977 235 G CA 0.334 45.344 45.100 -0.150 0.000 0.641 235 G HN 0.208 nan 8.290 nan 0.000 0.533 236 V N 2.457 122.276 119.914 -0.158 0.000 2.322 236 V HA 0.297 4.417 4.120 -0.000 0.000 0.258 236 V C 0.444 176.444 176.094 -0.156 0.000 1.074 236 V CA -0.780 61.414 62.300 -0.177 0.000 0.909 236 V CB 1.166 32.862 31.823 -0.211 0.000 1.090 236 V HN 0.209 nan 8.190 nan 0.000 0.486 237 K N 6.592 126.924 120.400 -0.114 0.000 2.054 237 K HA 0.294 4.614 4.320 -0.000 0.000 0.242 237 K C -0.059 176.500 176.600 -0.068 0.000 1.157 237 K CA 0.272 56.522 56.287 -0.062 0.000 1.079 237 K CB 0.005 32.520 32.500 0.026 0.000 1.331 237 K HN 0.801 nan 8.250 nan 0.000 0.317 238 I N -2.024 118.504 120.570 -0.070 0.000 2.947 238 I HA 0.475 4.645 4.170 -0.000 0.000 0.314 238 I C -0.026 176.115 176.117 0.040 0.000 1.028 238 I CA -1.124 60.173 61.300 -0.006 0.000 1.077 238 I CB 1.503 39.527 38.000 0.040 0.000 1.274 238 I HN -0.111 nan 8.210 nan 0.000 0.485 239 K N 1.776 122.240 120.400 0.107 0.000 2.207 239 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 239 K C -0.483 176.223 176.600 0.176 0.000 0.941 239 K CA -0.542 55.797 56.287 0.087 0.000 0.825 239 K CB 2.090 34.621 32.500 0.052 0.000 1.119 239 K HN 1.007 nan 8.250 nan 0.000 0.430 240 G N 0.307 109.210 108.800 0.171 0.000 2.448 240 G HA2 0.578 4.538 3.960 -0.000 0.000 0.324 240 G HA3 0.578 4.538 3.960 -0.000 0.000 0.324 240 G C -1.230 173.887 174.900 0.361 0.000 1.203 240 G CA -0.476 44.838 45.100 0.357 0.000 0.954 240 G HN 0.235 nan 8.290 nan 0.000 0.480 241 V N 1.610 121.786 119.914 0.436 0.000 2.447 241 V HA 0.604 4.723 4.120 -0.000 0.000 0.292 241 V C -0.052 176.181 176.094 0.231 0.000 1.021 241 V CA -0.660 61.784 62.300 0.240 0.000 0.850 241 V CB 0.996 32.875 31.823 0.093 0.000 1.005 241 V HN 0.846 nan 8.190 nan 0.000 0.426 242 V N 1.490 121.548 119.914 0.239 0.000 3.102 242 V HA 1.023 5.143 4.120 -0.000 0.000 0.312 242 V C 0.121 176.314 176.094 0.164 0.000 1.135 242 V CA -1.137 61.278 62.300 0.192 0.000 1.022 242 V CB 1.955 33.942 31.823 0.274 0.000 1.056 242 V HN 0.967 nan 8.190 nan 0.000 0.436 243 A N 2.384 125.291 122.820 0.144 0.000 2.290 243 A HA 0.731 5.051 4.320 -0.000 0.000 0.310 243 A C 0.348 178.008 177.584 0.126 0.000 1.202 243 A CA -0.380 51.741 52.037 0.139 0.000 0.837 243 A CB -0.286 18.804 19.000 0.150 0.000 1.139 243 A HN 1.222 nan 8.150 nan 0.000 0.509 247 A N 1.050 123.934 122.820 0.106 0.000 2.209 247 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 247 A C 1.079 178.727 177.584 0.107 0.000 1.158 247 A CA 1.104 53.204 52.037 0.105 0.000 0.742 247 A CB -0.406 18.682 19.000 0.146 0.000 0.790 247 A HN 0.617 nan 8.150 nan 0.000 0.472 248 D N -2.635 117.821 120.400 0.094 0.000 2.692 248 D HA -0.240 4.400 4.640 -0.000 0.000 0.233 248 D C -0.708 175.682 176.300 0.149 0.000 1.172 248 D CA 0.962 55.004 54.000 0.070 0.000 0.636 248 D CB -1.544 39.268 40.800 0.019 0.000 1.028 248 D HN 0.525 nan 8.370 nan 0.000 0.419 249 Y N 0.113 120.415 120.300 0.004 0.000 2.421 249 Y HA 0.290 4.840 4.550 -0.000 0.000 0.339 249 Y C 0.756 176.671 175.900 0.026 0.000 0.996 249 Y CA -1.176 56.921 58.100 -0.005 0.000 1.046 249 Y CB 1.265 39.708 38.460 -0.028 0.000 1.226 249 Y HN -0.039 nan 8.280 nan 0.000 0.445 250 E N 2.355 122.340 120.200 -0.358 0.000 2.515 250 E HA -0.017 4.333 4.350 -0.000 0.000 0.201 250 E C 0.782 177.099 176.600 -0.471 0.000 1.071 250 E CA 1.047 57.273 56.400 -0.291 0.000 0.880 250 E CB -0.196 29.416 29.700 -0.146 0.000 0.828 250 E HN 0.877 nan 8.360 nan 0.000 0.540 251 G N 0.441 108.634 108.800 -1.012 0.000 3.088 251 G HA2 0.274 4.234 3.960 -0.000 0.000 0.217 251 G HA3 0.274 4.234 3.960 -0.000 0.000 0.217 251 G C 0.208 175.004 174.900 -0.172 0.000 1.159 251 G CA -0.261 44.463 45.100 -0.628 0.000 0.760 251 G HN 0.112 nan 8.290 nan 0.000 0.550 252 I N 1.182 121.713 120.570 -0.065 0.000 2.569 252 I HA 0.407 4.577 4.170 -0.000 0.000 0.296 252 I C -0.775 175.396 176.117 0.090 0.000 1.028 252 I CA -1.338 60.018 61.300 0.092 0.000 1.082 252 I CB 2.392 40.504 38.000 0.186 0.000 1.264 252 I HN -0.163 nan 8.210 nan 0.000 0.429 253 I N 4.826 125.455 120.570 0.099 0.000 2.336 253 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 253 I C 0.193 176.380 176.117 0.118 0.000 0.991 253 I CA -0.337 61.004 61.300 0.068 0.000 1.227 253 I CB 1.097 39.041 38.000 -0.092 0.000 1.366 253 I HN 0.608 nan 8.210 nan 0.000 0.466 254 N N 6.190 124.988 118.700 0.163 0.000 2.678 254 N HA 0.257 4.997 4.740 -0.000 0.000 0.231 254 N C -0.823 174.815 175.510 0.213 0.000 1.038 254 N CA -0.418 52.737 53.050 0.175 0.000 0.932 254 N CB 0.930 39.513 38.487 0.160 0.000 1.176 254 N HN 0.316 nan 8.380 nan 0.000 0.511 255 V N 3.566 123.593 119.914 0.189 0.000 2.529 255 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 255 V C 1.514 177.725 176.094 0.194 0.000 1.028 255 V CA 0.081 62.522 62.300 0.235 0.000 1.074 255 V CB 1.068 33.003 31.823 0.187 0.000 0.958 255 V HN 0.716 nan 8.190 nan 0.000 0.481 256 R N 5.268 125.886 120.500 0.195 0.000 2.051 256 R HA 0.085 4.425 4.340 -0.000 0.000 0.218 256 R C 0.922 177.281 176.300 0.098 0.000 1.188 256 R CA 0.994 57.170 56.100 0.127 0.000 0.992 256 R CB 0.009 30.369 30.300 0.100 0.000 0.883 256 R HN 0.880 nan 8.270 nan 0.000 0.444 257 N N -0.684 118.070 118.700 0.090 0.000 2.563 257 N HA 0.378 5.118 4.740 -0.000 0.000 0.288 257 N C -0.173 175.367 175.510 0.052 0.000 1.246 257 N CA -0.266 52.815 53.050 0.053 0.000 0.946 257 N CB 1.061 39.561 38.487 0.021 0.000 1.213 257 N HN 0.261 nan 8.380 nan 0.000 0.578 258 G N -1.329 107.473 108.800 0.003 0.000 2.971 258 G HA2 0.680 4.640 3.960 -0.000 0.000 0.235 258 G HA3 0.680 4.640 3.960 -0.000 0.000 0.235 258 G C -0.546 174.290 174.900 -0.107 0.000 1.351 258 G CA -0.279 44.801 45.100 -0.033 0.000 1.039 258 G HN 0.800 nan 8.290 nan 0.000 0.563 259 V N -4.379 115.423 119.914 -0.187 0.000 3.182 259 V HA 0.906 5.026 4.120 -0.000 0.000 0.308 259 V C -0.712 175.225 176.094 -0.261 0.000 1.240 259 V CA -0.833 61.294 62.300 -0.288 0.000 1.063 259 V CB 1.478 32.961 31.823 -0.567 0.000 1.076 259 V HN 0.742 nan 8.190 nan 0.000 0.446 260 T N 2.545 116.936 114.554 -0.270 0.000 2.840 260 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 260 T C -0.317 174.254 174.700 -0.215 0.000 0.991 260 T CA -0.344 61.630 62.100 -0.209 0.000 0.964 260 T CB 1.049 69.811 68.868 -0.177 0.000 0.954 260 T HN 0.699 nan 8.240 nan 0.000 0.438 261 L N 2.192 123.313 121.223 -0.170 0.000 2.475 261 L HA 0.464 4.804 4.340 -0.000 0.000 0.253 261 L C 2.222 179.041 176.870 -0.085 0.000 1.198 261 L CA -0.774 53.990 54.840 -0.127 0.000 0.814 261 L CB 0.426 42.439 42.059 -0.076 0.000 1.134 261 L HN 0.606 nan 8.230 nan 0.000 0.478 262 R N 0.909 121.378 120.500 -0.052 0.000 2.103 262 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 262 R C 1.509 177.790 176.300 -0.032 0.000 1.142 262 R CA 2.074 58.154 56.100 -0.034 0.000 0.960 262 R CB -0.234 30.061 30.300 -0.008 0.000 0.858 262 R HN 0.873 nan 8.270 nan 0.000 0.439 263 D N -1.570 118.815 120.400 -0.025 0.000 2.392 263 D HA 0.030 4.670 4.640 -0.000 0.000 0.228 263 D C 1.109 177.389 176.300 -0.033 0.000 1.003 263 D CA 0.949 54.936 54.000 -0.022 0.000 0.917 263 D CB -0.079 40.714 40.800 -0.013 0.000 0.890 263 D HN 0.456 nan 8.370 nan 0.000 0.532 264 G N -0.905 107.867 108.800 -0.048 0.000 2.195 264 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 264 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 264 G C 0.486 175.350 174.900 -0.059 0.000 0.984 264 G CA 0.256 45.322 45.100 -0.056 0.000 0.633 264 G HN 0.481 nan 8.290 nan 0.000 0.525 265 T N 1.589 116.112 114.554 -0.053 0.000 2.928 265 T HA 0.446 4.796 4.350 -0.000 0.000 0.305 265 T C 0.776 175.433 174.700 -0.072 0.000 1.035 265 T CA 0.481 62.550 62.100 -0.051 0.000 1.145 265 T CB 1.067 69.913 68.868 -0.036 0.000 0.963 265 T HN 0.365 nan 8.240 nan 0.000 0.545 266 I N 3.566 124.096 120.570 -0.066 0.000 2.336 266 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 266 I C -0.175 175.894 176.117 -0.080 0.000 0.991 266 I CA -0.593 60.659 61.300 -0.080 0.000 1.227 266 I CB 1.006 38.967 38.000 -0.064 0.000 1.366 266 I HN 0.330 nan 8.210 nan 0.000 0.466 267 L N 6.695 127.855 121.223 -0.106 0.000 2.294 267 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 267 L C 0.120 176.919 176.870 -0.117 0.000 1.015 267 L CA -0.536 54.237 54.840 -0.112 0.000 0.831 267 L CB 1.192 43.188 42.059 -0.104 0.000 1.217 267 L HN 0.603 nan 8.230 nan 0.000 0.420 268 E N 4.963 125.074 120.200 -0.147 0.000 2.408 268 E HA 0.043 4.393 4.350 -0.000 0.000 0.259 268 E C -1.385 175.140 176.600 -0.126 0.000 1.110 268 E CA -1.401 54.938 56.400 -0.102 0.000 0.929 268 E CB 0.715 30.404 29.700 -0.019 0.000 0.971 268 E HN 0.368 nan 8.360 nan 0.000 0.438 269 P HA -0.269 nan 4.420 nan 0.000 0.216 269 P C 0.954 178.274 177.300 0.034 0.000 1.154 269 P CA 1.899 65.023 63.100 0.042 0.000 0.865 269 P CB -0.166 31.587 31.700 0.088 0.000 0.789 270 H N -1.124 117.963 119.070 0.029 0.000 2.543 270 H HA -0.017 4.539 4.556 -0.000 0.000 0.286 270 H C 1.852 177.186 175.328 0.011 0.000 1.037 270 H CA 1.072 57.124 56.048 0.006 0.000 1.250 270 H CB -0.880 28.860 29.762 -0.035 0.000 1.373 270 H HN 0.244 nan 8.280 nan 0.000 0.580 271 Q N 0.028 119.561 119.800 -0.445 0.000 2.390 271 Q HA 0.100 4.440 4.340 -0.000 0.000 0.216 271 Q C 2.276 178.265 176.000 -0.018 0.000 0.916 271 Q CA 0.640 56.282 55.803 -0.270 0.000 0.911 271 Q CB 0.493 29.029 28.738 -0.336 0.000 1.035 271 Q HN 0.377 nan 8.270 nan 0.000 0.541 272 V N 1.805 121.737 119.914 0.030 0.000 2.568 272 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 272 V C 2.414 178.655 176.094 0.245 0.000 1.072 272 V CA 1.743 64.167 62.300 0.207 0.000 1.084 272 V CB -0.677 31.269 31.823 0.205 0.000 0.676 272 V HN 0.362 nan 8.190 nan 0.000 0.469 273 V N -0.560 119.438 119.914 0.140 0.000 2.380 273 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 273 V C 2.537 178.695 176.094 0.107 0.000 1.063 273 V CA 2.038 64.405 62.300 0.111 0.000 1.055 273 V CB -1.698 30.173 31.823 0.081 0.000 0.657 273 V HN 0.417 nan 8.190 nan 0.000 0.455 274 A N 0.031 122.920 122.820 0.115 0.000 1.892 274 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 274 A C 1.931 179.587 177.584 0.119 0.000 1.188 274 A CA 2.394 54.494 52.037 0.104 0.000 0.631 274 A CB -1.268 17.797 19.000 0.108 0.000 0.822 274 A HN 0.886 nan 8.150 nan 0.000 0.447 275 W N 0.672 121.962 121.300 -0.016 0.000 2.353 275 W HA -0.173 4.487 4.660 -0.000 0.000 0.319 275 W C 2.076 178.527 176.519 -0.113 0.000 1.207 275 W CA 2.485 59.753 57.345 -0.127 0.000 1.291 275 W CB -0.633 28.626 29.460 -0.336 0.000 1.159 275 W HN 0.107 nan 8.180 nan 0.000 0.478 276 V N 1.917 121.902 119.914 0.119 0.000 2.370 276 V HA -0.380 3.740 4.120 -0.000 0.000 0.252 276 V C 2.478 178.387 176.094 -0.307 0.000 1.068 276 V CA 2.233 64.421 62.300 -0.186 0.000 1.061 276 V CB -2.080 29.663 31.823 -0.133 0.000 0.656 276 V HN 0.411 nan 8.190 nan 0.000 0.455 277 A N 0.791 123.517 122.820 -0.157 0.000 1.865 277 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 277 A C 2.476 179.959 177.584 -0.167 0.000 1.191 277 A CA 2.103 54.077 52.037 -0.106 0.000 0.623 277 A CB -1.398 17.595 19.000 -0.011 0.000 0.826 277 A HN 0.545 nan 8.150 nan 0.000 0.444 278 G N -0.854 107.814 108.800 -0.221 0.000 2.448 278 G HA2 0.037 3.997 3.960 -0.000 0.000 0.219 278 G HA3 0.037 3.997 3.960 -0.000 0.000 0.219 278 G C 1.649 176.326 174.900 -0.372 0.000 1.127 278 G CA 1.443 46.393 45.100 -0.250 0.000 0.766 278 G HN 0.813 nan 8.290 nan 0.000 0.552 279 A N 0.886 123.341 122.820 -0.609 0.000 1.873 279 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 279 A C 2.122 179.518 177.584 -0.312 0.000 1.186 279 A CA 2.011 53.665 52.037 -0.639 0.000 0.616 279 A CB -0.465 17.921 19.000 -1.024 0.000 0.823 279 A HN 0.394 nan 8.150 nan 0.000 0.442 280 D N 0.064 120.313 120.400 -0.251 0.000 2.183 280 D HA 0.001 4.641 4.640 -0.000 0.000 0.203 280 D C 1.963 178.208 176.300 -0.092 0.000 0.969 280 D CA 1.211 55.130 54.000 -0.136 0.000 0.842 280 D CB -0.093 40.631 40.800 -0.126 0.000 0.957 280 D HN 0.306 nan 8.370 nan 0.000 0.484 281 A N 0.548 123.311 122.820 -0.094 0.000 2.014 281 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 281 A C 2.330 179.882 177.584 -0.053 0.000 1.163 281 A CA 1.840 53.850 52.037 -0.045 0.000 0.652 281 A CB -0.372 18.617 19.000 -0.018 0.000 0.808 281 A HN 0.398 nan 8.150 nan 0.000 0.449 282 S N -0.504 115.144 115.700 -0.086 0.000 2.486 282 S HA 0.494 4.964 4.470 -0.000 0.000 0.220 282 S C 1.085 175.652 174.600 -0.056 0.000 1.011 282 S CA 0.352 58.510 58.200 -0.070 0.000 0.921 282 S CB -0.626 62.520 63.200 -0.090 0.000 0.785 282 S HN 0.891 nan 8.310 nan 0.000 0.517 283 A N 2.433 125.216 122.820 -0.062 0.000 2.565 283 A HA 0.459 4.779 4.320 -0.000 0.000 0.237 283 A C 0.718 178.283 177.584 -0.031 0.000 1.053 283 A CA 0.275 52.288 52.037 -0.039 0.000 0.755 283 A CB -0.143 18.838 19.000 -0.032 0.000 0.980 283 A HN 0.565 nan 8.150 nan 0.000 0.506 287 K N 1.335 121.729 120.400 -0.009 0.000 2.182 287 K HA 0.617 4.937 4.320 -0.000 0.000 0.262 287 K C -0.128 176.480 176.600 0.012 0.000 0.957 287 K CA -0.005 56.287 56.287 0.009 0.000 0.842 287 K CB 2.080 34.591 32.500 0.018 0.000 1.099 287 K HN 0.025 nan 8.250 nan 0.000 0.438 288 S N 1.600 117.315 115.700 0.027 0.000 2.646 288 S HA 0.262 4.732 4.470 -0.000 0.000 0.273 288 S C 0.219 174.851 174.600 0.054 0.000 1.168 288 S CA -0.311 57.907 58.200 0.030 0.000 1.013 288 S CB 0.363 63.577 63.200 0.024 0.000 1.098 288 S HN 0.687 nan 8.310 nan 0.000 0.544 289 N N -0.382 118.359 118.700 0.068 0.000 2.234 289 N HA 0.187 4.927 4.740 -0.000 0.000 0.227 289 N C -0.996 174.572 175.510 0.098 0.000 1.151 289 N CA -0.172 52.944 53.050 0.110 0.000 0.865 289 N CB 0.560 39.143 38.487 0.160 0.000 1.066 289 N HN 0.426 nan 8.380 nan 0.000 0.515 290 T N 0.532 115.088 114.554 0.002 0.000 2.851 290 T HA 0.117 4.467 4.350 -0.000 0.000 0.298 290 T C 0.194 174.845 174.700 -0.082 0.000 0.977 290 T CA 0.001 61.971 62.100 -0.217 0.000 1.126 290 T CB 0.328 68.941 68.868 -0.425 0.000 0.916 290 T HN 0.151 nan 8.240 nan 0.000 0.529 291 F N 0.125 120.238 119.950 0.272 0.000 2.953 291 F HA -0.183 4.344 4.527 0.000 0.000 0.292 291 F C 0.437 176.352 175.800 0.192 0.000 0.747 291 F CA -0.361 57.766 58.000 0.211 0.000 1.222 291 F CB -2.556 36.451 39.000 0.011 0.000 1.457 291 F HN 0.350 nan 8.300 nan 0.000 0.383 292 V N 1.526 121.664 119.914 0.373 0.000 2.498 292 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 292 V C 0.818 177.175 176.094 0.438 0.000 1.048 292 V CA -0.914 61.597 62.300 0.353 0.000 0.967 292 V CB 1.618 33.639 31.823 0.330 0.000 0.988 292 V HN 0.060 nan 8.190 nan 0.000 0.473 293 K N 3.617 124.236 120.400 0.364 0.000 2.185 293 K HA 0.271 4.591 4.320 -0.000 0.000 0.271 293 K C -0.840 175.974 176.600 0.358 0.000 1.013 293 K CA -0.581 55.909 56.287 0.338 0.000 0.943 293 K CB 0.948 33.589 32.500 0.235 0.000 0.998 293 K HN 0.597 nan 8.250 nan 0.000 0.468 294 Y N 2.783 123.077 120.300 -0.009 0.000 2.691 294 Y HA 0.045 4.595 4.550 -0.000 0.000 0.338 294 Y C -0.334 175.466 175.900 -0.166 0.000 1.148 294 Y CA -1.530 56.316 58.100 -0.423 0.000 1.430 294 Y CB -0.514 37.410 38.460 -0.893 0.000 1.303 294 Y HN 0.607 nan 8.280 nan 0.000 0.499 295 D N 3.498 124.045 120.400 0.246 0.000 2.586 295 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 295 D C 1.260 177.698 176.300 0.230 0.000 1.132 295 D CA 2.465 56.596 54.000 0.217 0.000 0.860 295 D CB 0.316 41.237 40.800 0.202 0.000 1.159 295 D HN 0.917 nan 8.370 nan 0.000 0.490 296 G N 2.225 111.111 108.800 0.143 0.000 2.213 296 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.236 296 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.236 296 G C 0.274 175.173 174.900 -0.002 0.000 0.991 296 G CA 0.099 45.255 45.100 0.093 0.000 0.629 296 G HN 0.957 nan 8.290 nan 0.000 0.517 297 A N 0.534 123.317 122.820 -0.061 0.000 2.274 297 A HA 0.761 5.081 4.320 -0.000 0.000 0.309 297 A C 1.232 178.758 177.584 -0.096 0.000 1.226 297 A CA -0.058 51.842 52.037 -0.228 0.000 0.853 297 A CB 0.284 18.932 19.000 -0.587 0.000 1.146 297 A HN 1.248 nan 8.150 nan 0.000 0.518 298 I N -1.580 118.923 120.570 -0.111 0.000 3.860 298 I HA 0.396 4.566 4.170 -0.000 0.000 0.319 298 I C 0.073 176.066 176.117 -0.207 0.000 1.279 298 I CA 0.277 61.534 61.300 -0.072 0.000 1.220 298 I CB 0.203 38.152 38.000 -0.084 0.000 1.027 298 I HN 0.492 nan 8.210 nan 0.000 0.428 299 D N 1.138 121.384 120.400 -0.257 0.000 2.706 299 D HA 0.533 5.173 4.640 -0.000 0.000 0.227 299 D C -1.310 174.843 176.300 -0.245 0.000 1.233 299 D CA -0.261 53.494 54.000 -0.408 0.000 0.768 299 D CB 2.013 42.486 40.800 -0.545 0.000 1.490 299 D HN 0.213 nan 8.370 nan 0.000 0.458 300 A N 1.928 124.654 122.820 -0.157 0.000 2.279 300 A HA 0.617 4.937 4.320 -0.000 0.000 0.306 300 A C -0.020 177.498 177.584 -0.109 0.000 1.300 300 A CA -0.149 51.821 52.037 -0.113 0.000 0.925 300 A CB 0.075 19.051 19.000 -0.040 0.000 1.152 300 A HN 0.505 nan 8.150 nan 0.000 0.544 301 T N 2.146 116.631 114.554 -0.115 0.000 2.786 301 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 301 T C -2.654 172.013 174.700 -0.056 0.000 0.992 301 T CA -1.843 60.204 62.100 -0.087 0.000 0.954 301 T CB 1.840 70.649 68.868 -0.099 0.000 0.934 301 T HN 0.455 nan 8.240 nan 0.000 0.440 302 P HA 0.423 nan 4.420 nan 0.000 0.278 302 P C -0.484 176.801 177.300 -0.024 0.000 1.266 302 P CA -0.836 62.246 63.100 -0.030 0.000 0.807 302 P CB 1.355 33.047 31.700 -0.014 0.000 1.094 303 R N 0.067 120.557 120.500 -0.016 0.000 2.549 303 R HA 0.616 4.956 4.340 -0.000 0.000 0.267 303 R C -0.549 175.754 176.300 0.006 0.000 1.045 303 R CA -0.789 55.312 56.100 0.002 0.000 1.115 303 R CB 0.309 30.623 30.300 0.025 0.000 1.121 303 R HN 0.367 nan 8.270 nan 0.000 0.543 304 L N 1.095 122.322 121.223 0.007 0.000 2.385 304 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 304 L C -0.031 176.847 176.870 0.013 0.000 0.990 304 L CA -0.341 54.503 54.840 0.007 0.000 0.821 304 L CB 1.815 43.873 42.059 -0.002 0.000 1.279 304 L HN 0.761 nan 8.230 nan 0.000 0.412 305 A N 2.266 125.095 122.820 0.016 0.000 2.366 305 A HA 0.244 4.564 4.320 -0.000 0.000 0.250 305 A C 1.043 178.638 177.584 0.018 0.000 1.099 305 A CA 0.036 52.086 52.037 0.020 0.000 0.794 305 A CB 0.022 19.033 19.000 0.019 0.000 1.056 305 A HN 0.889 nan 8.150 nan 0.000 0.499 306 N N 0.523 119.236 118.700 0.022 0.000 2.061 306 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 306 N C 1.124 176.646 175.510 0.019 0.000 1.030 306 N CA 2.279 55.342 53.050 0.022 0.000 0.856 306 N CB -0.408 38.094 38.487 0.026 0.000 1.023 306 N HN 0.858 nan 8.380 nan 0.000 0.424 307 D N 0.309 120.720 120.400 0.019 0.000 2.144 307 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 307 D C 1.328 177.638 176.300 0.017 0.000 0.978 307 D CA 1.094 55.105 54.000 0.018 0.000 0.833 307 D CB -0.475 40.336 40.800 0.017 0.000 0.961 307 D HN 0.395 nan 8.370 nan 0.000 0.470 308 E N 0.559 120.768 120.200 0.015 0.000 2.072 308 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 308 E C 2.254 178.860 176.600 0.011 0.000 0.985 308 E CA 1.007 57.415 56.400 0.014 0.000 0.801 308 E CB -0.181 29.527 29.700 0.013 0.000 0.750 308 E HN 0.409 nan 8.360 nan 0.000 0.452 309 A N 1.687 124.511 122.820 0.006 0.000 1.841 309 A HA -0.254 4.066 4.320 -0.000 0.000 0.214 309 A C 2.098 179.683 177.584 0.002 0.000 1.195 309 A CA 1.640 53.675 52.037 -0.004 0.000 0.611 309 A CB -0.587 18.406 19.000 -0.012 0.000 0.835 309 A HN 0.246 nan 8.150 nan 0.000 0.443 310 E N -0.360 119.846 120.200 0.010 0.000 2.097 310 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 310 E C 1.950 178.562 176.600 0.020 0.000 1.000 310 E CA 1.733 58.143 56.400 0.016 0.000 0.804 310 E CB -0.112 29.601 29.700 0.021 0.000 0.740 310 E HN 0.685 nan 8.360 nan 0.000 0.454 311 E N 0.523 120.734 120.200 0.020 0.000 2.017 311 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 311 E C 1.844 178.459 176.600 0.025 0.000 0.997 311 E CA 1.789 58.203 56.400 0.023 0.000 0.804 311 E CB -0.511 29.202 29.700 0.021 0.000 0.757 311 E HN 0.305 nan 8.360 nan 0.000 0.448 312 A N 0.959 123.792 122.820 0.022 0.000 1.873 312 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 312 A C 2.436 180.039 177.584 0.031 0.000 1.193 312 A CA 1.997 54.050 52.037 0.027 0.000 0.629 312 A CB -1.122 17.890 19.000 0.019 0.000 0.826 312 A HN 0.393 nan 8.150 nan 0.000 0.447 313 L N -1.225 120.010 121.223 0.020 0.000 2.079 313 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 313 L C 2.867 179.766 176.870 0.048 0.000 1.081 313 L CA 1.876 56.730 54.840 0.024 0.000 0.752 313 L CB -0.582 41.481 42.059 0.006 0.000 0.896 313 L HN 0.557 nan 8.230 nan 0.000 0.433 314 Q N 0.883 120.711 119.800 0.045 0.000 2.234 314 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 314 Q C 1.231 177.263 176.000 0.053 0.000 0.980 314 Q CA 1.673 57.510 55.803 0.056 0.000 0.869 314 Q CB -0.124 28.640 28.738 0.045 0.000 0.912 314 Q HN 0.578 nan 8.270 nan 0.000 0.436 315 N N -0.926 117.801 118.700 0.046 0.000 2.276 315 N HA 0.203 4.943 4.740 -0.000 0.000 0.212 315 N C -0.167 175.376 175.510 0.055 0.000 1.127 315 N CA 0.201 53.274 53.050 0.040 0.000 0.834 315 N CB 0.664 39.173 38.487 0.037 0.000 1.014 315 N HN 0.323 nan 8.380 nan 0.000 0.491 316 G N 1.661 110.505 108.800 0.074 0.000 2.314 316 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 316 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 316 G C -0.488 174.483 174.900 0.117 0.000 1.059 316 G CA 0.021 45.182 45.100 0.101 0.000 0.982 316 G HN 0.426 nan 8.290 nan 0.000 0.505 317 E N -1.043 119.220 120.200 0.105 0.000 2.166 317 E HA 0.475 4.824 4.350 -0.000 0.000 0.275 317 E C -0.572 176.118 176.600 0.150 0.000 0.941 317 E CA -1.029 55.450 56.400 0.131 0.000 0.784 317 E CB 1.309 31.066 29.700 0.094 0.000 1.115 317 E HN 0.195 nan 8.360 nan 0.000 0.399 318 F N 4.702 124.693 119.950 0.067 0.000 2.439 318 F HA 0.139 4.666 4.527 0.000 0.000 0.356 318 F C -0.209 175.631 175.800 0.065 0.000 1.161 318 F CA -0.575 57.468 58.000 0.072 0.000 1.151 318 F CB 0.243 39.302 39.000 0.098 0.000 1.222 318 F HN 0.136 nan 8.300 nan 0.000 0.558 319 V N 4.928 124.746 119.914 -0.161 0.000 2.630 319 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 319 V C -0.626 175.355 176.094 -0.188 0.000 1.046 319 V CA -1.089 61.152 62.300 -0.098 0.000 0.934 319 V CB 1.777 33.549 31.823 -0.085 0.000 1.003 319 V HN 0.560 nan 8.190 nan 0.000 0.451 320 L N 4.055 125.223 121.223 -0.092 0.000 2.307 320 L HA 0.736 5.076 4.340 -0.000 0.000 0.284 320 L C 0.336 177.092 176.870 -0.190 0.000 1.023 320 L CA -0.249 54.509 54.840 -0.136 0.000 0.810 320 L CB 2.116 44.158 42.059 -0.028 0.000 1.231 320 L HN 1.006 nan 8.230 nan 0.000 0.423 321 T N -0.716 113.612 114.554 -0.377 0.000 2.856 321 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 321 T C -0.701 173.891 174.700 -0.181 0.000 1.008 321 T CA -0.590 61.331 62.100 -0.298 0.000 0.997 321 T CB 1.758 70.410 68.868 -0.359 0.000 0.992 321 T HN 0.239 nan 8.240 nan 0.000 0.454 322 F N 2.503 122.396 119.950 -0.094 0.000 2.411 322 F HA 0.504 5.031 4.527 -0.000 0.000 0.350 322 F C -0.224 175.652 175.800 0.127 0.000 1.114 322 F CA -1.275 56.738 58.000 0.022 0.000 1.135 322 F CB 0.868 39.863 39.000 -0.009 0.000 1.120 322 F HN 0.695 nan 8.300 nan 0.000 0.495 323 D N 5.156 125.278 120.400 -0.463 0.000 2.428 323 D HA 0.388 5.028 4.640 -0.000 0.000 0.221 323 D C 0.785 176.506 176.300 -0.964 0.000 1.123 323 D CA 0.042 53.779 54.000 -0.439 0.000 0.869 323 D CB 1.405 42.155 40.800 -0.084 0.000 1.032 323 D HN 0.681 nan 8.370 nan 0.000 0.506 324 A N 4.275 126.515 122.820 -0.967 0.000 2.070 324 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 324 A C 2.122 179.554 177.584 -0.254 0.000 1.159 324 A CA 1.107 52.770 52.037 -0.624 0.000 0.656 324 A CB -0.211 18.710 19.000 -0.132 0.000 0.800 324 A HN 0.544 nan 8.150 nan 0.000 0.453 325 R N -0.177 120.193 120.500 -0.216 0.000 2.075 325 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 325 R C 1.526 177.765 176.300 -0.101 0.000 1.140 325 R CA 2.016 58.044 56.100 -0.121 0.000 0.928 325 R CB -0.423 29.810 30.300 -0.112 0.000 0.834 325 R HN 0.479 nan 8.270 nan 0.000 0.429 326 D N -0.383 119.940 120.400 -0.127 0.000 2.339 326 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 326 D C -0.563 175.712 176.300 -0.041 0.000 1.050 326 D CA 0.174 54.127 54.000 -0.079 0.000 0.856 326 D CB 0.245 40.990 40.800 -0.091 0.000 0.922 326 D HN 0.063 nan 8.370 nan 0.000 0.518 327 K N -0.541 119.809 120.400 -0.084 0.000 3.689 327 K HA -0.156 4.164 4.320 -0.000 0.000 0.276 327 K C -1.045 175.668 176.600 0.189 0.000 0.932 327 K CA 0.467 56.806 56.287 0.086 0.000 0.758 327 K CB -1.291 31.308 32.500 0.164 0.000 1.500 327 K HN 0.250 nan 8.250 nan 0.000 0.448 328 A N -0.107 122.799 122.820 0.143 0.000 2.604 328 A HA 0.640 4.960 4.320 -0.000 0.000 0.295 328 A C -1.200 176.558 177.584 0.290 0.000 1.067 328 A CA -0.510 51.655 52.037 0.214 0.000 0.683 328 A CB 2.055 21.134 19.000 0.133 0.000 1.281 328 A HN 0.209 nan 8.150 nan 0.000 0.407 329 V N 2.392 122.475 119.914 0.282 0.000 2.532 329 V HA 0.876 4.996 4.120 -0.000 0.000 0.295 329 V C -1.003 175.270 176.094 0.299 0.000 1.041 329 V CA -0.283 62.172 62.300 0.258 0.000 0.926 329 V CB 1.281 33.158 31.823 0.091 0.000 0.992 329 V HN 1.457 nan 8.190 nan 0.000 0.457 330 Y N 3.172 123.534 120.300 0.104 0.000 2.644 330 Y HA 0.789 5.339 4.550 -0.000 0.000 0.338 330 Y C -0.762 175.195 175.900 0.096 0.000 1.119 330 Y CA -1.656 56.527 58.100 0.138 0.000 1.060 330 Y CB 1.103 39.668 38.460 0.175 0.000 1.294 330 Y HN 0.354 nan 8.280 nan 0.000 0.472 331 V N 2.834 122.852 119.914 0.174 0.000 2.508 331 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 331 V C 1.037 176.979 176.094 -0.253 0.000 1.041 331 V CA -0.074 62.171 62.300 -0.091 0.000 1.016 331 V CB 1.097 32.928 31.823 0.013 0.000 0.984 331 V HN 0.910 nan 8.190 nan 0.000 0.478 332 E N 2.777 122.731 120.200 -0.411 0.000 2.106 332 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 332 E C 0.600 176.987 176.600 -0.354 0.000 0.984 332 E CA 0.976 57.167 56.400 -0.347 0.000 0.806 332 E CB 0.309 29.841 29.700 -0.280 0.000 0.750 332 E HN 0.721 nan 8.360 nan 0.000 0.458 333 Q N 0.062 119.629 119.800 -0.387 0.000 2.507 333 Q HA 0.034 4.373 4.340 -0.000 0.000 0.248 333 Q C -1.866 173.974 176.000 -0.267 0.000 0.941 333 Q CA -0.297 55.332 55.803 -0.289 0.000 1.003 333 Q CB 1.436 30.066 28.738 -0.179 0.000 1.517 333 Q HN -0.123 nan 8.270 nan 0.000 0.443 334 D N 3.924 124.259 120.400 -0.108 0.000 2.489 334 D HA 0.267 4.907 4.640 -0.000 0.000 0.237 334 D C -0.722 175.668 176.300 0.150 0.000 1.212 334 D CA 0.519 54.590 54.000 0.119 0.000 1.058 334 D CB -0.275 40.606 40.800 0.135 0.000 1.098 334 D HN 0.306 nan 8.370 nan 0.000 0.509 335 L N 2.121 123.467 121.223 0.206 0.000 2.286 335 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 335 L C 0.765 177.780 176.870 0.242 0.000 1.012 335 L CA -1.199 53.750 54.840 0.182 0.000 0.818 335 L CB 1.588 43.723 42.059 0.128 0.000 1.337 335 L HN 0.212 nan 8.230 nan 0.000 0.438 336 N N -1.818 116.986 118.700 0.173 0.000 2.545 336 N HA 0.210 4.950 4.740 -0.000 0.000 0.289 336 N C 0.375 175.968 175.510 0.137 0.000 1.279 336 N CA -0.400 52.736 53.050 0.143 0.000 0.824 336 N CB 1.635 40.170 38.487 0.080 0.000 1.395 336 N HN 0.616 nan 8.380 nan 0.000 0.526 337 S N -0.550 115.221 115.700 0.118 0.000 2.469 337 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 337 S C 0.972 175.624 174.600 0.088 0.000 0.998 337 S CA 0.115 58.382 58.200 0.112 0.000 0.957 337 S CB -0.507 62.767 63.200 0.124 0.000 0.764 337 S HN 0.539 nan 8.310 nan 0.000 0.514 338 L N 3.462 124.742 121.223 0.094 0.000 2.584 338 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 338 L C 1.135 177.999 176.870 -0.009 0.000 1.195 338 L CA 1.161 56.047 54.840 0.076 0.000 0.920 338 L CB 0.495 42.653 42.059 0.166 0.000 1.173 338 L HN 0.451 nan 8.230 nan 0.000 0.489 339 T N -0.690 113.729 114.554 -0.226 0.000 3.115 339 T HA 0.088 4.438 4.350 -0.000 0.000 0.256 339 T C 0.865 174.979 174.700 -0.976 0.000 0.970 339 T CA 0.493 62.318 62.100 -0.459 0.000 1.010 339 T CB -0.304 68.447 68.868 -0.194 0.000 1.151 339 T HN 0.559 nan 8.240 nan 0.000 0.479 340 T N 2.521 116.735 114.554 -0.566 0.000 2.799 340 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 340 T C -1.171 173.251 174.700 -0.463 0.000 0.947 340 T CA -0.373 61.462 62.100 -0.441 0.000 1.141 340 T CB -0.725 68.042 68.868 -0.168 0.000 0.891 340 T HN 0.195 nan 8.240 nan 0.000 0.533 341 F N 2.839 122.827 119.950 0.064 0.000 2.575 341 F HA 0.744 5.271 4.527 -0.000 0.000 0.330 341 F C 0.936 176.776 175.800 0.067 0.000 1.056 341 F CA -0.883 57.164 58.000 0.079 0.000 0.964 341 F CB 1.918 40.977 39.000 0.097 0.000 1.258 341 F HN 0.739 nan 8.300 nan 0.000 0.484 342 S N 0.299 116.181 115.700 0.304 0.000 3.888 342 S HA 0.384 4.854 4.470 -0.000 0.000 0.307 342 S C 0.229 174.928 174.600 0.164 0.000 1.122 342 S CA -0.307 58.001 58.200 0.180 0.000 1.197 342 S CB 1.435 64.710 63.200 0.124 0.000 1.533 342 S HN 0.645 nan 8.310 nan 0.000 0.696 343 K N 0.185 120.660 120.400 0.124 0.000 2.313 343 K HA 0.316 4.636 4.320 -0.000 0.000 0.197 343 K C 1.763 178.443 176.600 0.133 0.000 1.061 343 K CA 0.824 57.178 56.287 0.111 0.000 0.980 343 K CB -0.343 32.200 32.500 0.073 0.000 0.888 343 K HN 0.426 nan 8.250 nan 0.000 0.502 344 E N 3.382 123.655 120.200 0.121 0.000 2.038 344 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 344 E C -0.066 176.643 176.600 0.181 0.000 1.000 344 E CA 1.495 57.968 56.400 0.122 0.000 0.803 344 E CB 0.085 29.828 29.700 0.072 0.000 0.750 344 E HN 0.378 nan 8.360 nan 0.000 0.448 345 K N 0.702 121.199 120.400 0.161 0.000 2.656 345 K HA 0.363 4.683 4.320 -0.000 0.000 0.241 345 K C -0.737 176.093 176.600 0.382 0.000 0.967 345 K CA -0.369 56.025 56.287 0.178 0.000 0.946 345 K CB 1.575 33.860 32.500 -0.358 0.000 1.164 345 K HN 0.123 nan 8.250 nan 0.000 0.459 346 S N 1.208 117.183 115.700 0.459 0.000 2.634 346 S HA -0.007 4.463 4.470 -0.000 0.000 0.261 346 S C 1.293 175.801 174.600 -0.152 0.000 1.271 346 S CA 0.012 58.327 58.200 0.191 0.000 0.985 346 S CB 1.455 64.717 63.200 0.102 0.000 0.968 346 S HN 0.638 nan 8.310 nan 0.000 0.568 347 S N 0.095 115.248 115.700 -0.912 0.000 2.461 347 S HA -0.174 4.296 4.470 -0.000 0.000 0.246 347 S C 1.612 175.833 174.600 -0.633 0.000 1.007 347 S CA 1.484 58.609 58.200 -1.791 0.000 0.976 347 S CB -0.719 61.758 63.200 -1.206 0.000 0.763 347 S HN 0.718 nan 8.310 nan 0.000 0.508 348 K N -0.056 120.161 120.400 -0.304 0.000 2.442 348 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 348 K C 0.953 177.361 176.600 -0.320 0.000 1.044 348 K CA 1.065 57.203 56.287 -0.247 0.000 0.948 348 K CB -0.397 31.995 32.500 -0.181 0.000 0.762 348 K HN 0.520 nan 8.250 nan 0.000 0.472 349 F N -0.549 119.336 119.950 -0.109 0.000 2.698 349 F HA 0.184 4.711 4.527 -0.000 0.000 0.295 349 F C 2.039 177.857 175.800 0.029 0.000 1.124 349 F CA 0.196 58.168 58.000 -0.046 0.000 1.426 349 F CB 0.002 39.011 39.000 0.015 0.000 1.120 349 F HN -0.040 nan 8.300 nan 0.000 0.583 350 R N 1.465 122.109 120.500 0.240 0.000 2.170 350 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 350 R C 0.180 176.566 176.300 0.143 0.000 1.145 350 R CA 1.091 57.359 56.100 0.281 0.000 0.984 350 R CB -0.121 30.400 30.300 0.367 0.000 0.869 350 R HN 0.101 nan 8.270 nan 0.000 0.455 351 K N 1.197 121.628 120.400 0.053 0.000 2.276 351 K HA 0.099 4.419 4.320 -0.000 0.000 0.285 351 K C 0.083 176.686 176.600 0.004 0.000 1.062 351 K CA -0.445 55.853 56.287 0.017 0.000 0.918 351 K CB 1.117 33.598 32.500 -0.032 0.000 1.055 351 K HN 0.121 nan 8.250 nan 0.000 0.477 352 N N 2.500 121.221 118.700 0.035 0.000 2.453 352 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 352 N C 1.410 176.908 175.510 -0.021 0.000 1.041 352 N CA 0.870 53.933 53.050 0.021 0.000 0.900 352 N CB 0.190 38.713 38.487 0.059 0.000 0.961 352 N HN 0.530 nan 8.380 nan 0.000 0.443 353 K N 0.969 121.351 120.400 -0.029 0.000 1.991 353 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 353 K C 1.741 178.281 176.600 -0.099 0.000 1.049 353 K CA 1.159 57.416 56.287 -0.050 0.000 0.932 353 K CB -0.034 32.441 32.500 -0.042 0.000 0.717 353 K HN -0.089 nan 8.250 nan 0.000 0.441 354 I N 1.384 121.866 120.570 -0.146 0.000 2.113 354 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 354 I C 2.369 178.321 176.117 -0.275 0.000 1.070 354 I CA 1.368 62.518 61.300 -0.249 0.000 1.332 354 I CB -0.642 37.132 38.000 -0.378 0.000 1.044 354 I HN 0.133 nan 8.210 nan 0.000 0.402 355 S N 0.170 115.746 115.700 -0.207 0.000 2.378 355 S HA -0.331 4.139 4.470 -0.000 0.000 0.229 355 S C 2.150 176.686 174.600 -0.106 0.000 1.052 355 S CA 1.837 59.974 58.200 -0.105 0.000 1.084 355 S CB -0.588 62.610 63.200 -0.003 0.000 0.950 355 S HN 0.363 nan 8.310 nan 0.000 0.440 356 R N 0.603 121.050 120.500 -0.088 0.000 2.103 356 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 356 R C 2.253 178.493 176.300 -0.100 0.000 1.142 356 R CA 1.552 57.607 56.100 -0.074 0.000 0.960 356 R CB -0.408 29.858 30.300 -0.057 0.000 0.858 356 R HN 0.419 nan 8.270 nan 0.000 0.439 357 I N 0.559 121.048 120.570 -0.136 0.000 2.142 357 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 357 I C 2.240 178.238 176.117 -0.199 0.000 1.078 357 I CA 1.265 62.473 61.300 -0.153 0.000 1.343 357 I CB -0.287 37.612 38.000 -0.168 0.000 1.046 357 I HN 0.254 nan 8.210 nan 0.000 0.405 358 L N 0.350 121.393 121.223 -0.300 0.000 1.943 358 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 358 L C 2.296 178.999 176.870 -0.278 0.000 1.074 358 L CA 1.635 56.179 54.840 -0.494 0.000 0.759 358 L CB -0.933 40.709 42.059 -0.693 0.000 0.888 358 L HN 0.253 nan 8.230 nan 0.000 0.433 359 D N 0.142 120.490 120.400 -0.085 0.000 2.190 359 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 359 D C 2.027 178.322 176.300 -0.008 0.000 0.992 359 D CA 1.428 55.458 54.000 0.050 0.000 0.854 359 D CB -0.479 40.334 40.800 0.021 0.000 0.936 359 D HN 0.431 nan 8.370 nan 0.000 0.462 360 G N 0.717 109.486 108.800 -0.051 0.000 2.433 360 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 360 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 360 G C 1.788 176.674 174.900 -0.023 0.000 1.186 360 G CA 0.468 45.541 45.100 -0.044 0.000 0.779 360 G HN 0.260 nan 8.290 nan 0.000 0.543 361 I N 0.725 121.287 120.570 -0.013 0.000 2.090 361 I HA -0.245 3.925 4.170 -0.000 0.000 0.236 361 I C 2.743 178.846 176.117 -0.023 0.000 1.064 361 I CA 1.332 62.660 61.300 0.047 0.000 1.324 361 I CB -0.400 37.615 38.000 0.025 0.000 1.044 361 I HN 0.175 nan 8.210 nan 0.000 0.399 362 N N 1.565 120.298 118.700 0.055 0.000 2.064 362 N HA -0.308 4.432 4.740 -0.000 0.000 0.200 362 N C 1.486 176.970 175.510 -0.044 0.000 1.028 362 N CA 2.478 55.599 53.050 0.117 0.000 0.880 362 N CB -0.615 38.085 38.487 0.355 0.000 1.062 362 N HN 0.442 nan 8.380 nan 0.000 0.454 363 N N -0.285 118.371 118.700 -0.073 0.000 2.166 363 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 363 N C 0.909 176.275 175.510 -0.239 0.000 1.019 363 N CA 1.027 53.979 53.050 -0.163 0.000 0.856 363 N CB -0.061 38.332 38.487 -0.156 0.000 0.993 363 N HN 0.334 nan 8.380 nan 0.000 0.426 364 D N 0.098 120.344 120.400 -0.256 0.000 2.144 364 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 364 D C 1.842 177.822 176.300 -0.533 0.000 0.978 364 D CA 1.035 54.793 54.000 -0.403 0.000 0.833 364 D CB -0.514 40.023 40.800 -0.438 0.000 0.961 364 D HN 0.179 nan 8.370 nan 0.000 0.470 365 T N 0.998 115.282 114.554 -0.449 0.000 2.665 365 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 365 T C 1.968 176.503 174.700 -0.274 0.000 1.035 365 T CA 1.817 63.696 62.100 -0.369 0.000 1.151 365 T CB -0.053 68.706 68.868 -0.182 0.000 0.862 365 T HN 0.226 nan 8.240 nan 0.000 0.438 366 R N 0.823 121.186 120.500 -0.228 0.000 2.062 366 R HA 0.142 4.482 4.340 -0.000 0.000 0.226 366 R C 2.542 178.704 176.300 -0.231 0.000 1.125 366 R CA 0.910 56.900 56.100 -0.183 0.000 0.966 366 R CB -0.259 29.944 30.300 -0.162 0.000 0.861 366 R HN 0.166 nan 8.270 nan 0.000 0.433 367 R N 0.523 120.836 120.500 -0.312 0.000 2.105 367 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 367 R C 1.557 177.680 176.300 -0.295 0.000 1.135 367 R CA 2.185 58.081 56.100 -0.341 0.000 0.967 367 R CB -0.368 29.703 30.300 -0.381 0.000 0.861 367 R HN 0.495 nan 8.270 nan 0.000 0.442 368 N N 0.029 118.486 118.700 -0.406 0.000 2.062 368 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 368 N C 2.009 177.369 175.510 -0.250 0.000 1.042 368 N CA 1.519 54.244 53.050 -0.542 0.000 0.845 368 N CB -0.144 37.634 38.487 -1.182 0.000 1.024 368 N HN 0.136 nan 8.380 nan 0.000 0.424 369 I N 1.626 122.116 120.570 -0.135 0.000 2.145 369 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 369 I C 2.190 178.335 176.117 0.046 0.000 1.075 369 I CA 1.232 62.563 61.300 0.052 0.000 1.332 369 I CB -0.466 37.548 38.000 0.023 0.000 1.033 369 I HN 0.214 nan 8.210 nan 0.000 0.410 370 L N 0.246 121.463 121.223 -0.011 0.000 2.013 370 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 370 L C 2.289 179.182 176.870 0.038 0.000 1.073 370 L CA 1.513 56.364 54.840 0.018 0.000 0.753 370 L CB -0.829 41.220 42.059 -0.016 0.000 0.890 370 L HN 0.308 nan 8.230 nan 0.000 0.432 371 D N 0.146 120.550 120.400 0.008 0.000 2.092 371 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 371 D C 2.222 178.573 176.300 0.086 0.000 0.994 371 D CA 1.630 55.649 54.000 0.033 0.000 0.828 371 D CB -0.185 40.611 40.800 -0.008 0.000 0.963 371 D HN 0.329 nan 8.370 nan 0.000 0.450 372 A N 1.119 124.023 122.820 0.139 0.000 1.908 372 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 372 A C 2.221 179.893 177.584 0.146 0.000 1.181 372 A CA 1.010 53.170 52.037 0.205 0.000 0.627 372 A CB -0.552 18.645 19.000 0.329 0.000 0.818 372 A HN 0.125 nan 8.150 nan 0.000 0.445 373 I N 0.803 121.448 120.570 0.125 0.000 2.076 373 I HA -0.271 3.899 4.170 -0.000 0.000 0.237 373 I C 2.375 178.540 176.117 0.080 0.000 1.059 373 I CA 2.268 63.633 61.300 0.108 0.000 1.317 373 I CB -1.310 36.762 38.000 0.120 0.000 1.037 373 I HN 0.598 nan 8.210 nan 0.000 0.398 374 K N 0.750 121.194 120.400 0.073 0.000 2.574 374 K HA -0.116 4.204 4.320 -0.000 0.000 0.193 374 K C 1.625 178.256 176.600 0.052 0.000 1.035 374 K CA 0.931 57.253 56.287 0.058 0.000 0.982 374 K CB 0.087 32.621 32.500 0.056 0.000 0.795 374 K HN 0.358 nan 8.250 nan 0.000 0.491 375 E N 1.215 121.452 120.200 0.061 0.000 2.290 375 E HA 0.002 4.352 4.350 -0.000 0.000 0.199 375 E C 1.604 178.230 176.600 0.043 0.000 0.912 375 E CA 0.162 56.597 56.400 0.057 0.000 0.924 375 E CB 0.282 30.029 29.700 0.078 0.000 0.901 375 E HN 0.156 nan 8.360 nan 0.000 0.487 376 R N 1.616 122.139 120.500 0.038 0.000 2.189 376 R HA -0.002 4.338 4.340 -0.000 0.000 0.218 376 R C 2.176 178.475 176.300 -0.002 0.000 1.074 376 R CA 1.101 57.200 56.100 -0.002 0.000 0.991 376 R CB -0.178 30.095 30.300 -0.045 0.000 0.883 376 R HN 0.020 nan 8.270 nan 0.000 0.457 377 K N -0.083 120.328 120.400 0.017 0.000 2.167 377 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 377 K C 0.427 177.035 176.600 0.014 0.000 1.052 377 K CA 1.494 57.790 56.287 0.016 0.000 0.956 377 K CB 0.133 32.649 32.500 0.027 0.000 0.735 377 K HN 0.047 nan 8.250 nan 0.000 0.451 378 D N 0.239 120.650 120.400 0.019 0.000 2.312 378 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 378 D C 1.043 177.351 176.300 0.012 0.000 0.964 378 D CA 0.730 54.741 54.000 0.018 0.000 0.877 378 D CB 0.343 41.157 40.800 0.023 0.000 0.924 378 D HN 0.309 nan 8.370 nan 0.000 0.515 379 A N -0.139 122.685 122.820 0.008 0.000 2.348 379 A HA 0.125 4.445 4.320 -0.000 0.000 0.224 379 A C 0.762 178.343 177.584 -0.005 0.000 1.227 379 A CA -0.068 51.970 52.037 0.002 0.000 0.885 379 A CB -0.544 18.456 19.000 -0.001 0.000 0.933 379 A HN 0.256 nan 8.150 nan 0.000 0.506 380 N N -0.955 117.743 118.700 -0.004 0.000 2.776 380 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 380 N C -0.423 175.077 175.510 -0.016 0.000 1.111 380 N CA 0.843 53.890 53.050 -0.006 0.000 0.711 380 N CB -0.853 37.631 38.487 -0.004 0.000 1.065 380 N HN 0.344 nan 8.380 nan 0.000 0.556 381 T N -0.464 114.074 114.554 -0.025 0.000 3.415 381 T HA 0.118 4.468 4.350 -0.000 0.000 0.282 381 T C -0.672 173.994 174.700 -0.057 0.000 1.007 381 T CA -0.515 61.557 62.100 -0.047 0.000 0.958 381 T CB 0.100 68.927 68.868 -0.069 0.000 1.171 381 T HN 0.182 nan 8.240 nan 0.000 0.500 382 D N 2.026 122.411 120.400 -0.026 0.000 2.836 382 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 382 D C 0.269 176.558 176.300 -0.017 0.000 1.094 382 D CA 0.612 54.607 54.000 -0.008 0.000 0.820 382 D CB 0.311 41.117 40.800 0.011 0.000 1.171 382 D HN 0.437 nan 8.370 nan 0.000 0.507 383 I N 4.990 125.559 120.570 -0.000 0.000 2.671 383 I HA 0.044 4.214 4.170 -0.000 0.000 0.285 383 I C -1.414 174.781 176.117 0.131 0.000 1.148 383 I CA -1.487 59.824 61.300 0.017 0.000 1.386 383 I CB -0.313 37.726 38.000 0.064 0.000 1.406 383 I HN 0.218 nan 8.210 nan 0.000 0.540 384 P HA 0.005 nan 4.420 nan 0.000 0.268 384 P C -0.248 177.151 177.300 0.165 0.000 1.208 384 P CA -0.368 62.788 63.100 0.094 0.000 0.777 384 P CB 0.951 32.681 31.700 0.051 0.000 0.875 385 A N 1.784 124.628 122.820 0.039 0.000 3.105 385 A HA 0.201 4.521 4.320 -0.000 0.000 0.272 385 A C 0.458 178.024 177.584 -0.031 0.000 1.466 385 A CA -0.269 51.712 52.037 -0.093 0.000 1.101 385 A CB -1.057 17.829 19.000 -0.190 0.000 1.065 385 A HN 0.638 nan 8.150 nan 0.000 0.643 386 D N -1.529 118.913 120.400 0.070 0.000 2.720 386 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 386 D C 1.032 177.403 176.300 0.118 0.000 1.173 386 D CA 0.116 54.155 54.000 0.065 0.000 1.082 386 D CB -0.283 40.545 40.800 0.048 0.000 1.235 386 D HN 0.224 nan 8.370 nan 0.000 0.636 387 E N -0.116 120.138 120.200 0.089 0.000 2.152 387 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 387 E C 1.116 177.781 176.600 0.110 0.000 0.983 387 E CA 0.841 57.299 56.400 0.096 0.000 0.818 387 E CB -0.518 29.220 29.700 0.063 0.000 0.758 387 E HN 0.290 nan 8.360 nan 0.000 0.467 388 N N 1.092 119.850 118.700 0.096 0.000 2.244 388 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 388 N C 1.862 177.451 175.510 0.131 0.000 1.016 388 N CA 1.347 54.452 53.050 0.092 0.000 0.866 388 N CB -0.294 38.225 38.487 0.054 0.000 0.980 388 N HN 0.347 nan 8.380 nan 0.000 0.430 389 G N 0.293 109.200 108.800 0.178 0.000 2.404 389 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 389 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 389 G C 1.572 176.580 174.900 0.180 0.000 1.174 389 G CA 0.650 45.893 45.100 0.238 0.000 0.780 389 G HN 0.127 nan 8.290 nan 0.000 0.537 390 V N 0.408 120.499 119.914 0.295 0.000 2.233 390 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 390 V C 2.949 179.081 176.094 0.064 0.000 1.050 390 V CA 2.107 64.523 62.300 0.194 0.000 1.010 390 V CB -0.532 31.432 31.823 0.234 0.000 0.637 390 V HN 0.264 nan 8.190 nan 0.000 0.444 391 Q N -0.907 118.946 119.800 0.089 0.000 2.077 391 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 391 Q C 2.098 178.114 176.000 0.027 0.000 0.989 391 Q CA 2.237 58.073 55.803 0.055 0.000 0.853 391 Q CB -0.644 28.136 28.738 0.070 0.000 0.907 391 Q HN 0.665 nan 8.270 nan 0.000 0.418 392 F N 0.711 120.613 119.950 -0.080 0.000 2.043 392 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 392 F C 2.198 177.881 175.800 -0.195 0.000 1.121 392 F CA 1.575 59.503 58.000 -0.120 0.000 1.199 392 F CB -0.543 38.389 39.000 -0.115 0.000 0.968 392 F HN 0.031 nan 8.300 nan 0.000 0.478 393 I N -0.205 120.217 120.570 -0.248 0.000 2.163 393 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 393 I C 2.422 178.345 176.117 -0.323 0.000 1.085 393 I CA 1.401 62.469 61.300 -0.386 0.000 1.347 393 I CB -0.665 37.092 38.000 -0.404 0.000 1.044 393 I HN 0.311 nan 8.210 nan 0.000 0.408 394 L N 0.520 121.633 121.223 -0.182 0.000 1.990 394 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 394 L C 1.876 178.665 176.870 -0.135 0.000 1.072 394 L CA 1.575 56.356 54.840 -0.097 0.000 0.755 394 L CB -0.657 41.384 42.059 -0.029 0.000 0.889 394 L HN 0.157 nan 8.230 nan 0.000 0.432 398 T N 1.642 116.228 114.554 0.053 0.000 2.684 398 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 398 T C 1.685 176.440 174.700 0.092 0.000 1.036 398 T CA 1.991 64.168 62.100 0.128 0.000 1.148 398 T CB -0.239 68.703 68.868 0.124 0.000 0.863 398 T HN 0.413 nan 8.240 nan 0.000 0.436 399 A N 0.697 123.528 122.820 0.018 0.000 1.892 399 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 399 A C 2.067 179.643 177.584 -0.014 0.000 1.188 399 A CA 2.041 54.061 52.037 -0.028 0.000 0.631 399 A CB -1.181 17.688 19.000 -0.219 0.000 0.822 399 A HN 0.623 nan 8.150 nan 0.000 0.447 400 Y N 0.330 120.605 120.300 -0.041 0.000 2.070 400 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 400 Y C 2.109 177.926 175.900 -0.138 0.000 1.148 400 Y CA 1.909 59.983 58.100 -0.043 0.000 1.125 400 Y CB -0.412 38.081 38.460 0.054 0.000 0.975 400 Y HN 0.179 nan 8.280 nan 0.000 0.492 401 L N 1.030 122.144 121.223 -0.182 0.000 1.997 401 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 401 L C 2.143 178.707 176.870 -0.510 0.000 1.074 401 L CA 2.079 56.595 54.840 -0.541 0.000 0.763 401 L CB -1.699 39.835 42.059 -0.875 0.000 0.890 401 L HN 0.443 nan 8.230 nan 0.000 0.434 402 N N -0.433 118.150 118.700 -0.195 0.000 2.104 402 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 402 N C 1.752 177.204 175.510 -0.096 0.000 1.024 402 N CA 0.863 53.913 53.050 -0.001 0.000 0.853 402 N CB -0.101 38.455 38.487 0.116 0.000 1.008 402 N HN 0.308 nan 8.380 nan 0.000 0.424 403 E N 1.230 121.332 120.200 -0.164 0.000 2.058 403 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 403 E C 2.192 178.658 176.600 -0.224 0.000 0.997 403 E CA 0.545 56.839 56.400 -0.177 0.000 0.801 403 E CB -0.310 29.266 29.700 -0.207 0.000 0.746 403 E HN 0.375 nan 8.360 nan 0.000 0.450 404 L N 0.405 121.413 121.223 -0.358 0.000 2.191 404 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 404 L C 2.752 179.502 176.870 -0.201 0.000 1.103 404 L CA 1.109 55.751 54.840 -0.329 0.000 0.769 404 L CB -0.291 41.494 42.059 -0.456 0.000 0.908 404 L HN 0.201 nan 8.230 nan 0.000 0.438 405 Q N 0.029 119.733 119.800 -0.160 0.000 2.083 405 Q HA -0.197 4.143 4.340 -0.000 0.000 0.198 405 Q C 1.645 177.617 176.000 -0.047 0.000 0.969 405 Q CA 1.596 57.359 55.803 -0.067 0.000 0.838 405 Q CB 0.206 28.958 28.738 0.024 0.000 0.900 405 Q HN 0.408 nan 8.270 nan 0.000 0.436 406 D N 0.091 120.462 120.400 -0.048 0.000 2.144 406 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 406 D C 1.920 178.193 176.300 -0.045 0.000 0.984 406 D CA 1.631 55.610 54.000 -0.035 0.000 0.834 406 D CB -0.273 40.510 40.800 -0.030 0.000 0.955 406 D HN 0.337 nan 8.370 nan 0.000 0.465 407 S N -0.778 114.880 115.700 -0.069 0.000 2.555 407 S HA 0.180 4.650 4.470 -0.000 0.000 0.230 407 S C 1.684 176.249 174.600 -0.059 0.000 0.978 407 S CA 0.606 58.767 58.200 -0.066 0.000 0.934 407 S CB -0.084 63.063 63.200 -0.088 0.000 0.766 407 S HN 0.355 nan 8.310 nan 0.000 0.533 408 G N 0.340 109.105 108.800 -0.058 0.000 2.171 408 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.238 408 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.238 408 G C 0.642 175.507 174.900 -0.058 0.000 1.039 408 G CA 0.064 45.136 45.100 -0.047 0.000 0.759 408 G HN 1.070 nan 8.290 nan 0.000 0.501 409 A N -0.718 122.053 122.820 -0.082 0.000 1.956 409 A HA 0.714 5.034 4.320 -0.000 0.000 0.212 409 A C 1.209 178.740 177.584 -0.088 0.000 1.188 409 A CA 1.512 53.493 52.037 -0.094 0.000 0.675 409 A CB 0.048 18.970 19.000 -0.130 0.000 0.845 409 A HN 1.614 nan 8.150 nan 0.000 0.455 410 I N -2.802 117.715 120.570 -0.089 0.000 2.865 410 I HA 0.711 4.881 4.170 -0.000 0.000 0.302 410 I C -0.540 175.565 176.117 -0.021 0.000 1.140 410 I CA -0.653 60.610 61.300 -0.063 0.000 1.021 410 I CB 2.426 40.367 38.000 -0.099 0.000 1.233 410 I HN 0.067 nan 8.210 nan 0.000 0.427 411 T N -0.781 113.780 114.554 0.011 0.000 2.907 411 T HA 0.467 4.817 4.350 -0.000 0.000 0.290 411 T C 0.040 174.779 174.700 0.066 0.000 1.066 411 T CA -0.767 61.353 62.100 0.033 0.000 1.012 411 T CB 1.381 70.256 68.868 0.012 0.000 1.184 411 T HN 0.801 nan 8.240 nan 0.000 0.522 412 N N -0.133 118.603 118.700 0.061 0.000 2.738 412 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 412 N C -1.048 174.525 175.510 0.105 0.000 1.047 412 N CA 0.381 53.463 53.050 0.053 0.000 0.707 412 N CB -1.237 37.265 38.487 0.026 0.000 0.937 412 N HN 0.697 nan 8.380 nan 0.000 0.545 413 F N 1.774 121.713 119.950 -0.018 0.000 2.404 413 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 413 F C 0.221 176.016 175.800 -0.009 0.000 1.120 413 F CA -1.579 56.413 58.000 -0.014 0.000 1.144 413 F CB 0.679 39.666 39.000 -0.022 0.000 1.133 413 F HN -0.057 nan 8.300 nan 0.000 0.495 414 D N 3.784 123.826 120.400 -0.596 0.000 2.443 414 D HA 0.210 4.850 4.640 -0.000 0.000 0.221 414 D C 0.730 176.544 176.300 -0.810 0.000 1.097 414 D CA -0.057 53.601 54.000 -0.569 0.000 0.865 414 D CB 1.240 41.893 40.800 -0.244 0.000 1.034 414 D HN 0.533 nan 8.370 nan 0.000 0.511 415 S N 1.646 116.805 115.700 -0.903 0.000 2.461 415 S HA -0.190 4.280 4.470 -0.000 0.000 0.246 415 S C 1.551 176.003 174.600 -0.246 0.000 1.007 415 S CA 1.339 59.204 58.200 -0.559 0.000 0.976 415 S CB -0.132 62.912 63.200 -0.261 0.000 0.763 415 S HN 0.606 nan 8.310 nan 0.000 0.508 416 T N 1.961 116.384 114.554 -0.218 0.000 2.824 416 T HA 0.220 4.570 4.350 -0.000 0.000 0.238 416 T C 1.208 175.872 174.700 -0.060 0.000 1.067 416 T CA 0.862 62.899 62.100 -0.105 0.000 1.286 416 T CB -0.260 68.556 68.868 -0.087 0.000 0.980 416 T HN 0.380 nan 8.240 nan 0.000 0.414 417 A N 1.294 124.081 122.820 -0.055 0.000 3.245 417 A HA 0.467 4.787 4.320 -0.000 0.000 0.282 417 A C 0.053 177.652 177.584 0.024 0.000 1.417 417 A CA -0.306 51.730 52.037 -0.002 0.000 1.149 417 A CB -0.259 18.744 19.000 0.005 0.000 1.155 417 A HN 0.358 nan 8.150 nan 0.000 0.602 418 D N -0.922 119.504 120.400 0.044 0.000 2.292 418 D HA 0.155 4.795 4.640 -0.000 0.000 0.322 418 D C -0.694 175.730 176.300 0.207 0.000 1.087 418 D CA 0.259 54.338 54.000 0.133 0.000 0.857 418 D CB 0.712 41.594 40.800 0.136 0.000 1.445 418 D HN 0.451 nan 8.370 nan 0.000 0.528 419 I N 1.377 122.051 120.570 0.173 0.000 2.571 419 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 419 I C -1.401 174.780 176.117 0.108 0.000 1.115 419 I CA -0.141 61.261 61.300 0.170 0.000 1.045 419 I CB 1.843 40.004 38.000 0.269 0.000 1.238 419 I HN -0.058 nan 8.210 nan 0.000 0.424 420 T N 4.454 119.061 114.554 0.088 0.000 2.933 420 T HA 0.859 5.209 4.350 -0.000 0.000 0.305 420 T C -1.191 173.555 174.700 0.077 0.000 1.092 420 T CA -0.715 61.433 62.100 0.079 0.000 1.008 420 T CB 1.443 70.364 68.868 0.087 0.000 1.102 420 T HN 0.392 nan 8.240 nan 0.000 0.469 421 V N 2.142 122.104 119.914 0.080 0.000 2.735 421 V HA 0.929 5.049 4.120 -0.000 0.000 0.310 421 V C 0.069 176.241 176.094 0.129 0.000 1.061 421 V CA -0.629 61.733 62.300 0.102 0.000 0.913 421 V CB 1.634 33.508 31.823 0.084 0.000 1.005 421 V HN 1.402 nan 8.190 nan 0.000 0.428 422 S N 3.477 119.273 115.700 0.160 0.000 2.819 422 S HA 0.766 5.236 4.470 -0.000 0.000 0.299 422 S C -1.487 173.194 174.600 0.135 0.000 1.192 422 S CA -0.915 57.368 58.200 0.137 0.000 0.847 422 S CB 1.519 64.772 63.200 0.088 0.000 1.224 422 S HN 0.368 nan 8.310 nan 0.000 0.537 423 L N 2.354 123.606 121.223 0.049 0.000 2.357 423 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 423 L C 1.159 177.999 176.870 -0.051 0.000 1.080 423 L CA -0.236 54.574 54.840 -0.051 0.000 0.803 423 L CB 0.586 42.605 42.059 -0.067 0.000 1.174 423 L HN 0.973 nan 8.230 nan 0.000 0.443 424 N N 2.220 120.857 118.700 -0.106 0.000 2.678 424 N HA -0.142 4.598 4.740 -0.000 0.000 0.199 424 N C 0.866 176.346 175.510 -0.050 0.000 1.353 424 N CA 0.499 53.507 53.050 -0.071 0.000 0.916 424 N CB -0.163 38.263 38.487 -0.101 0.000 1.057 424 N HN 0.527 nan 8.380 nan 0.000 0.449 425 N N -0.892 117.784 118.700 -0.041 0.000 2.927 425 N HA -0.249 4.490 4.740 -0.000 0.000 0.220 425 N C -0.452 175.037 175.510 -0.035 0.000 0.845 425 N CA 1.456 54.489 53.050 -0.028 0.000 1.089 425 N CB -1.108 37.368 38.487 -0.018 0.000 0.994 425 N HN 0.503 nan 8.380 nan 0.000 0.616 426 N N 0.834 119.504 118.700 -0.049 0.000 2.200 426 N HA 0.113 4.853 4.740 -0.000 0.000 0.224 426 N C 0.637 176.105 175.510 -0.070 0.000 1.179 426 N CA 0.857 53.877 53.050 -0.050 0.000 0.877 426 N CB 0.848 39.308 38.487 -0.045 0.000 1.072 426 N HN 0.292 nan 8.380 nan 0.000 0.519 427 V N 0.267 120.127 119.914 -0.090 0.000 4.931 427 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 427 V C 0.177 176.176 176.094 -0.158 0.000 0.620 427 V CA 1.805 64.029 62.300 -0.127 0.000 0.715 427 V CB -2.138 29.634 31.823 -0.085 0.000 0.589 427 V HN 0.472 nan 8.190 nan 0.000 0.982 428 D N -1.053 119.247 120.400 -0.166 0.000 2.527 428 D HA 0.489 5.129 4.640 -0.000 0.000 0.224 428 D C 0.602 176.786 176.300 -0.194 0.000 1.217 428 D CA 0.707 54.617 54.000 -0.151 0.000 0.819 428 D CB 1.189 41.938 40.800 -0.084 0.000 1.061 428 D HN 1.360 nan 8.370 nan 0.000 0.515 429 G N -0.364 108.251 108.800 -0.308 0.000 2.576 429 G HA2 0.482 4.442 3.960 -0.000 0.000 0.290 429 G HA3 0.482 4.442 3.960 -0.000 0.000 0.290 429 G C -1.939 172.683 174.900 -0.462 0.000 1.442 429 G CA -0.951 43.964 45.100 -0.307 0.000 0.792 429 G HN -0.011 nan 8.290 nan 0.000 0.491 430 F N -0.194 119.767 119.950 0.019 0.000 2.480 430 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 430 F C 0.470 176.278 175.800 0.013 0.000 1.091 430 F CA -0.742 57.272 58.000 0.023 0.000 0.972 430 F CB 2.200 41.222 39.000 0.037 0.000 1.150 430 F HN 0.117 nan 8.300 nan 0.000 0.467 431 I N 3.264 123.953 120.570 0.198 0.000 2.378 431 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 431 I C -1.086 175.098 176.117 0.112 0.000 0.992 431 I CA -0.909 60.459 61.300 0.113 0.000 1.154 431 I CB 1.788 39.833 38.000 0.074 0.000 1.315 431 I HN 0.202 nan 8.210 nan 0.000 0.448 432 V N 6.155 126.110 119.914 0.069 0.000 2.376 432 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 432 V C -0.242 175.852 176.094 0.000 0.000 1.015 432 V CA -0.651 61.676 62.300 0.045 0.000 0.834 432 V CB 1.257 33.099 31.823 0.032 0.000 1.001 432 V HN 0.716 nan 8.190 nan 0.000 0.428 433 N N 5.045 123.742 118.700 -0.005 0.000 2.430 433 N HA 0.713 5.453 4.740 -0.000 0.000 0.292 433 N C -0.978 174.472 175.510 -0.100 0.000 1.051 433 N CA -0.755 52.227 53.050 -0.113 0.000 0.917 433 N CB 1.623 40.100 38.487 -0.017 0.000 1.164 433 N HN 0.765 nan 8.380 nan 0.000 0.484 434 Q N 0.081 119.757 119.800 -0.207 0.000 2.353 434 Q HA 0.434 4.774 4.340 -0.000 0.000 0.275 434 Q C -1.689 174.278 176.000 -0.054 0.000 1.029 434 Q CA -0.975 54.797 55.803 -0.051 0.000 0.848 434 Q CB 1.675 30.428 28.738 0.026 0.000 1.390 434 Q HN 0.248 nan 8.270 nan 0.000 0.401 435 S N 2.659 118.407 115.700 0.080 0.000 2.520 435 S HA 0.500 4.970 4.470 -0.000 0.000 0.324 435 S C -0.329 174.356 174.600 0.142 0.000 1.069 435 S CA -0.562 57.722 58.200 0.140 0.000 1.121 435 S CB 0.263 63.578 63.200 0.191 0.000 0.971 435 S HN 0.407 nan 8.310 nan 0.000 0.463 436 I N 2.253 122.887 120.570 0.106 0.000 2.707 436 I HA 0.515 4.685 4.170 -0.000 0.000 0.309 436 I C 0.382 176.569 176.117 0.116 0.000 1.001 436 I CA -0.905 60.437 61.300 0.071 0.000 1.129 436 I CB 1.449 39.425 38.000 -0.041 0.000 1.308 436 I HN 0.559 nan 8.210 nan 0.000 0.466 437 E N 5.051 125.300 120.200 0.082 0.000 2.279 437 E HA 0.421 4.771 4.350 -0.000 0.000 0.252 437 E C -2.640 173.992 176.600 0.054 0.000 0.894 437 E CA -1.856 54.598 56.400 0.090 0.000 0.785 437 E CB 2.193 31.912 29.700 0.032 0.000 1.237 437 E HN 0.230 nan 8.360 nan 0.000 0.418 438 P HA -0.068 nan 4.420 nan 0.000 0.267 438 P C 1.167 178.461 177.300 -0.010 0.000 1.205 438 P CA -0.160 62.931 63.100 -0.014 0.000 0.765 438 P CB 0.918 32.580 31.700 -0.063 0.000 0.828 439 V N 1.962 121.858 119.914 -0.030 0.000 2.300 439 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 439 V C 0.529 176.612 176.094 -0.018 0.000 1.018 439 V CA 1.969 64.254 62.300 -0.024 0.000 1.089 439 V CB -1.825 29.979 31.823 -0.031 0.000 0.741 439 V HN 0.416 nan 8.190 nan 0.000 0.500 440 D N 2.341 122.727 120.400 -0.023 0.000 2.517 440 D HA 0.530 5.170 4.640 -0.000 0.000 0.220 440 D C 0.228 176.514 176.300 -0.022 0.000 1.158 440 D CA 1.104 55.091 54.000 -0.021 0.000 0.992 440 D CB 0.031 40.818 40.800 -0.021 0.000 1.058 440 D HN 0.983 nan 8.370 nan 0.000 0.516 441 S N -0.728 114.964 115.700 -0.014 0.000 2.305 441 S HA 0.243 4.713 4.470 -0.000 0.000 0.208 441 S C 0.318 174.901 174.600 -0.028 0.000 0.797 441 S CA -1.184 57.011 58.200 -0.008 0.000 1.007 441 S CB -0.009 63.214 63.200 0.039 0.000 1.334 441 S HN 0.245 nan 8.310 nan 0.000 0.380 442 G N 1.663 110.436 108.800 -0.046 0.000 2.764 442 G HA2 0.392 4.352 3.960 -0.000 0.000 0.278 442 G HA3 0.392 4.352 3.960 -0.000 0.000 0.278 442 G C -0.017 174.810 174.900 -0.122 0.000 0.686 442 G CA 0.311 45.371 45.100 -0.066 0.000 2.105 442 G HN 0.904 nan 8.290 nan 0.000 0.562 443 E N 0.739 120.823 120.200 -0.194 0.000 2.647 443 E HA 0.141 4.491 4.350 -0.000 0.000 0.320 443 E C -0.789 175.453 176.600 -0.596 0.000 0.951 443 E CA -0.715 55.445 56.400 -0.399 0.000 0.809 443 E CB 1.188 30.566 29.700 -0.537 0.000 1.295 443 E HN 0.176 nan 8.360 nan 0.000 0.407 444 K N 3.452 123.602 120.400 -0.416 0.000 2.234 444 K HA 0.357 4.677 4.320 -0.000 0.000 0.282 444 K C -0.883 175.497 176.600 -0.367 0.000 1.039 444 K CA -0.264 55.867 56.287 -0.260 0.000 0.928 444 K CB 0.643 33.105 32.500 -0.063 0.000 1.039 444 K HN 0.206 nan 8.250 nan 0.000 0.470 445 F N 1.848 121.839 119.950 0.069 0.000 2.425 445 F HA 0.236 4.763 4.527 -0.000 0.000 0.331 445 F C 0.007 175.948 175.800 0.234 0.000 1.085 445 F CA -0.938 57.155 58.000 0.156 0.000 1.028 445 F CB 0.683 39.744 39.000 0.101 0.000 1.177 445 F HN 0.397 nan 8.300 nan 0.000 0.487 446 Y N 2.857 123.390 120.300 0.388 0.000 2.326 446 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 446 Y C -1.560 174.657 175.900 0.529 0.000 1.023 446 Y CA -0.894 57.407 58.100 0.336 0.000 1.143 446 Y CB 0.457 39.042 38.460 0.209 0.000 1.183 446 Y HN 0.434 nan 8.280 nan 0.000 0.485 447 F N 3.437 123.193 119.950 -0.323 0.000 2.556 447 F HA 0.442 4.969 4.527 -0.000 0.000 0.314 447 F C -0.410 175.165 175.800 -0.375 0.000 1.106 447 F CA -0.893 56.984 58.000 -0.205 0.000 0.911 447 F CB 2.295 41.246 39.000 -0.082 0.000 1.190 447 F HN 0.371 nan 8.300 nan 0.000 0.448 448 T N 2.759 117.172 114.554 -0.235 0.000 2.890 448 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 448 T C -0.969 173.658 174.700 -0.122 0.000 0.993 448 T CA -0.219 61.789 62.100 -0.153 0.000 0.979 448 T CB 0.608 69.456 68.868 -0.034 0.000 0.967 448 T HN 0.555 nan 8.240 nan 0.000 0.441 449 T N 4.622 119.133 114.554 -0.071 0.000 2.829 449 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 449 T C -0.760 173.926 174.700 -0.023 0.000 0.999 449 T CA -0.680 61.381 62.100 -0.064 0.000 0.983 449 T CB 1.649 70.483 68.868 -0.057 0.000 0.968 449 T HN 0.719 nan 8.240 nan 0.000 0.446 450 E N 2.334 122.520 120.200 -0.024 0.000 2.171 450 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 450 E C -1.445 175.164 176.600 0.014 0.000 0.916 450 E CA -0.694 55.711 56.400 0.009 0.000 0.774 450 E CB 1.120 30.819 29.700 -0.002 0.000 1.128 450 E HN 0.316 nan 8.360 nan 0.000 0.403 451 V N 4.212 124.164 119.914 0.064 0.000 2.656 451 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 451 V C -0.313 175.841 176.094 0.099 0.000 1.051 451 V CA -0.862 61.481 62.300 0.072 0.000 0.893 451 V CB 1.919 33.798 31.823 0.094 0.000 0.999 451 V HN 0.677 nan 8.190 nan 0.000 0.426 452 K N 2.715 123.151 120.400 0.061 0.000 2.258 452 K HA 0.735 5.055 4.320 -0.000 0.000 0.236 452 K C -0.645 175.993 176.600 0.063 0.000 1.008 452 K CA -0.839 55.470 56.287 0.038 0.000 0.869 452 K CB 1.816 34.319 32.500 0.005 0.000 1.171 452 K HN 0.436 nan 8.250 nan 0.000 0.447 453 L N 0.000 121.244 121.223 0.035 0.000 2.949 453 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 453 L CA 0.000 54.870 54.840 0.051 0.000 0.813 453 L CB 0.000 42.071 42.059 0.019 0.000 0.961 453 L HN 0.000 nan 8.230 nan 0.000 0.502