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 2bzr_1_A DATA FIRST_RESID 21 DATA SEQUENCE DIHTTAGKLA ELHKRREESL HPVGEDAVEK VHAKGKLTAR ERIYALLDED DATA SEQUENCE SFVELDALAK HRSTNFNLGE KRPLGDGVVT GYGTIDGRDV CIFSQDATVF DATA SEQUENCE GGSLGEVYGE KIVKVQELAI KTGRPLIGIN DGAGARIQEG VVSLGLYSRI DATA SEQUENCE FRNNILASGV IPQISLIMGA AAGGHVYSPA LTDFVIMVDQ TSQMFITGPD DATA SEQUENCE VIKTVTGEEV TMEELGGAHT HMAKSGTAHY AASGEQDAFD YVRELLSYLP DATA SEQUENCE PNNSTDAPRY QAAAPTGPIE ENLTDEDLEL DTLIPDSPNQ PYDMHEVITR DATA SEQUENCE LLDDEFLEIQ AGYAQNIVVG FGRIDGRPVG IVANQPTHFA GCLDINASEK DATA SEQUENCE AARFVRTCDC FNIPIVMLVD VPGFLPGTDQ EYNGIIRRGA KLLYAYGEAT DATA SEQUENCE VPKITVITRK AYGGAYCVMG SKDMGCDVNL AWPTAQIAVM GASGAVGFVY DATA SEQUENCE RQQXXXXXXX XXXIDKLRLR LQQEYEDTLV NPYVAAERGY VGAVIPPSHT DATA SEQUENCE RGYIGTALRL LERKXXXXXX KKHGNVPL 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.249 176.300 -0.086 0.000 2.045 21 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 21 D CB 0.000 40.804 40.800 0.007 0.000 0.688 22 I N -0.627 119.847 120.570 -0.160 0.000 4.840 22 I HA 0.163 4.344 4.170 0.020 0.000 0.404 22 I C 0.101 176.039 176.117 -0.297 0.000 1.003 22 I CA 0.615 61.763 61.300 -0.253 0.000 1.471 22 I CB -0.257 37.531 38.000 -0.353 0.000 2.537 22 I HN 0.406 nan 8.210 nan 0.000 0.786 23 H N 0.175 119.246 119.070 0.002 0.000 2.586 23 H HA 0.398 4.965 4.556 0.020 0.000 0.273 23 H C 0.590 175.919 175.328 0.001 0.000 0.997 23 H CA 0.747 56.796 56.048 0.002 0.000 1.177 23 H CB 0.293 30.056 29.762 0.001 0.000 1.471 23 H HN 0.351 nan 8.280 nan 0.000 0.538 24 T N -3.108 111.485 114.554 0.064 0.000 2.945 24 T HA 0.139 4.500 4.350 0.020 0.000 0.286 24 T C 1.387 176.099 174.700 0.020 0.000 1.025 24 T CA -0.603 61.522 62.100 0.042 0.000 1.039 24 T CB 1.928 70.814 68.868 0.030 0.000 1.068 24 T HN -0.051 nan 8.240 nan 0.000 0.497 25 T N 1.512 116.076 114.554 0.018 0.000 2.788 25 T HA -0.047 4.315 4.350 0.020 0.000 0.268 25 T C 2.341 177.043 174.700 0.003 0.000 1.044 25 T CA 1.545 63.651 62.100 0.010 0.000 1.139 25 T CB -0.764 68.109 68.868 0.010 0.000 0.867 25 T HN 0.824 nan 8.240 nan 0.000 0.454 26 A N 1.240 124.061 122.820 0.001 0.000 1.902 26 A HA 0.129 4.461 4.320 0.020 0.000 0.217 26 A C 2.606 180.184 177.584 -0.009 0.000 1.181 26 A CA 1.813 53.847 52.037 -0.005 0.000 0.623 26 A CB -1.241 17.755 19.000 -0.007 0.000 0.818 26 A HN 0.514 nan 8.150 nan 0.000 0.443 27 G N -0.448 108.346 108.800 -0.010 0.000 2.403 27 G HA2 -0.167 3.805 3.960 0.020 0.000 0.216 27 G HA3 -0.167 3.805 3.960 0.020 0.000 0.216 27 G C 1.642 176.531 174.900 -0.019 0.000 1.154 27 G CA 0.918 46.007 45.100 -0.018 0.000 0.784 27 G HN 0.556 nan 8.290 nan 0.000 0.538 28 K N -0.443 119.947 120.400 -0.016 0.000 2.103 28 K HA -0.038 4.293 4.320 0.020 0.000 0.207 28 K C 2.308 178.909 176.600 0.001 0.000 1.048 28 K CA 0.973 57.252 56.287 -0.012 0.000 0.930 28 K CB -0.233 32.263 32.500 -0.006 0.000 0.716 28 K HN 0.286 nan 8.250 nan 0.000 0.444 29 L N 0.728 121.954 121.223 0.004 0.000 2.156 29 L HA -0.012 4.340 4.340 0.020 0.000 0.208 29 L C 2.108 178.996 176.870 0.030 0.000 1.095 29 L CA 1.432 56.281 54.840 0.015 0.000 0.770 29 L CB -0.472 41.591 42.059 0.007 0.000 0.914 29 L HN 0.075 nan 8.230 nan 0.000 0.439 30 A N -0.528 122.300 122.820 0.013 0.000 1.930 30 A HA -0.209 4.123 4.320 0.020 0.000 0.217 30 A C 2.218 179.838 177.584 0.061 0.000 1.175 30 A CA 1.520 53.570 52.037 0.021 0.000 0.627 30 A CB -0.619 18.375 19.000 -0.011 0.000 0.815 30 A HN 0.545 nan 8.150 nan 0.000 0.443 31 E N 0.005 120.223 120.200 0.031 0.000 2.110 31 E HA -0.169 4.193 4.350 0.020 0.000 0.193 31 E C 1.732 178.352 176.600 0.033 0.000 0.988 31 E CA 1.374 57.788 56.400 0.024 0.000 0.804 31 E CB -0.455 29.242 29.700 -0.004 0.000 0.745 31 E HN 0.427 nan 8.360 nan 0.000 0.458 32 L N 0.233 121.479 121.223 0.038 0.000 2.005 32 L HA -0.102 4.249 4.340 0.020 0.000 0.207 32 L C 2.381 179.279 176.870 0.047 0.000 1.072 32 L CA 2.609 57.468 54.840 0.031 0.000 0.744 32 L CB -1.103 40.972 42.059 0.027 0.000 0.895 32 L HN 0.400 nan 8.230 nan 0.000 0.433 33 H N -0.447 118.616 119.070 -0.011 0.000 2.390 33 H HA -0.236 4.332 4.556 0.020 0.000 0.298 33 H C 2.333 177.657 175.328 -0.006 0.000 1.106 33 H CA 2.395 58.438 56.048 -0.008 0.000 1.297 33 H CB 0.032 29.791 29.762 -0.005 0.000 1.375 33 H HN 0.403 nan 8.280 nan 0.000 0.509 34 K N 0.227 120.684 120.400 0.095 0.000 2.031 34 K HA -0.107 4.224 4.320 0.020 0.000 0.205 34 K C 2.371 178.955 176.600 -0.026 0.000 1.049 34 K CA 0.989 57.303 56.287 0.045 0.000 0.939 34 K CB 0.029 32.571 32.500 0.070 0.000 0.717 34 K HN 0.278 nan 8.250 nan 0.000 0.438 35 R N 0.426 120.912 120.500 -0.024 0.000 2.091 35 R HA -0.119 4.233 4.340 0.020 0.000 0.238 35 R C 2.422 178.674 176.300 -0.081 0.000 1.136 35 R CA 1.506 57.579 56.100 -0.045 0.000 0.959 35 R CB -0.278 30.004 30.300 -0.029 0.000 0.856 35 R HN 0.256 nan 8.270 nan 0.000 0.437 36 R N 0.546 120.987 120.500 -0.097 0.000 2.073 36 R HA -0.165 4.186 4.340 0.020 0.000 0.234 36 R C 2.219 178.418 176.300 -0.169 0.000 1.134 36 R CA 1.433 57.458 56.100 -0.125 0.000 0.952 36 R CB -0.397 29.823 30.300 -0.132 0.000 0.850 36 R HN 0.207 nan 8.270 nan 0.000 0.433 37 E N 1.509 121.582 120.200 -0.213 0.000 2.058 37 E HA -0.228 4.134 4.350 0.020 0.000 0.194 37 E C 1.855 178.281 176.600 -0.291 0.000 0.997 37 E CA 1.710 58.000 56.400 -0.184 0.000 0.801 37 E CB -0.156 29.478 29.700 -0.111 0.000 0.746 37 E HN 0.372 nan 8.360 nan 0.000 0.450 38 E N -0.342 119.708 120.200 -0.250 0.000 2.110 38 E HA -0.191 4.171 4.350 0.020 0.000 0.193 38 E C 1.878 178.222 176.600 -0.427 0.000 0.988 38 E CA 1.361 57.546 56.400 -0.358 0.000 0.804 38 E CB -0.245 29.383 29.700 -0.120 0.000 0.745 38 E HN 0.370 nan 8.360 nan 0.000 0.458 39 S N 0.190 115.741 115.700 -0.248 0.000 2.469 39 S HA -0.106 4.375 4.470 0.020 0.000 0.238 39 S C 1.881 176.375 174.600 -0.176 0.000 0.998 39 S CA 0.651 58.752 58.200 -0.164 0.000 0.957 39 S CB -0.386 62.760 63.200 -0.091 0.000 0.764 39 S HN 0.321 nan 8.310 nan 0.000 0.514 40 L N 1.234 122.293 121.223 -0.273 0.000 2.395 40 L HA 0.117 4.469 4.340 0.020 0.000 0.218 40 L C 0.816 177.631 176.870 -0.092 0.000 1.130 40 L CA 0.607 55.360 54.840 -0.144 0.000 0.826 40 L CB -0.503 41.525 42.059 -0.053 0.000 0.941 40 L HN 0.652 nan 8.230 nan 0.000 0.451 41 H N -2.640 116.427 119.070 -0.003 0.000 2.562 41 H HA 0.242 4.810 4.556 0.019 0.000 0.230 41 H C -2.556 172.757 175.328 -0.024 0.000 1.415 41 H CA -1.609 54.429 56.048 -0.015 0.000 1.454 41 H CB 0.297 30.053 29.762 -0.010 0.000 1.716 41 H HN -0.040 nan 8.280 nan 0.000 0.538 42 P HA -0.108 nan 4.420 nan 0.000 0.223 42 P C 1.183 178.472 177.300 -0.019 0.000 1.151 42 P CA 0.832 63.903 63.100 -0.048 0.000 0.787 42 P CB 0.277 31.947 31.700 -0.050 0.000 0.788 43 V N -4.511 115.397 119.914 -0.010 0.000 3.043 43 V HA 0.706 4.838 4.120 0.020 0.000 0.357 43 V C 0.465 176.566 176.094 0.011 0.000 1.372 43 V CA -0.244 62.038 62.300 -0.031 0.000 1.214 43 V CB -0.421 31.344 31.823 -0.097 0.000 1.224 43 V HN 0.276 nan 8.190 nan 0.000 0.507 44 G N 0.604 109.453 108.800 0.081 0.000 2.697 44 G HA2 -0.109 3.863 3.960 0.020 0.000 0.686 44 G HA3 -0.109 3.863 3.960 0.020 0.000 0.686 44 G C -0.023 174.885 174.900 0.013 0.000 1.179 44 G CA -0.043 45.093 45.100 0.060 0.000 0.765 44 G HN 0.337 nan 8.290 nan 0.000 0.649 45 E N 0.563 120.675 120.200 -0.147 0.000 2.118 45 E HA -0.185 4.176 4.350 0.020 0.000 0.195 45 E C 1.920 178.473 176.600 -0.079 0.000 0.992 45 E CA 1.540 57.823 56.400 -0.195 0.000 0.804 45 E CB -0.089 29.426 29.700 -0.309 0.000 0.741 45 E HN 0.689 nan 8.360 nan 0.000 0.458 46 D N 1.912 122.275 120.400 -0.061 0.000 2.230 46 D HA -0.275 4.377 4.640 0.020 0.000 0.189 46 D C 1.970 178.251 176.300 -0.032 0.000 1.006 46 D CA 1.880 55.858 54.000 -0.036 0.000 0.853 46 D CB -0.725 40.059 40.800 -0.027 0.000 0.959 46 D HN 0.253 nan 8.370 nan 0.000 0.449 47 A N 0.666 123.467 122.820 -0.031 0.000 1.972 47 A HA -0.098 4.233 4.320 0.020 0.000 0.219 47 A C 2.644 180.189 177.584 -0.065 0.000 1.169 47 A CA 1.478 53.492 52.037 -0.039 0.000 0.635 47 A CB -0.715 18.264 19.000 -0.035 0.000 0.810 47 A HN 0.197 nan 8.150 nan 0.000 0.446 48 V N -0.150 119.723 119.914 -0.069 0.000 2.358 48 V HA -0.246 3.885 4.120 0.020 0.000 0.246 48 V C 2.365 178.338 176.094 -0.202 0.000 1.047 48 V CA 2.221 64.433 62.300 -0.146 0.000 1.035 48 V CB -0.781 31.003 31.823 -0.065 0.000 0.658 48 V HN 0.643 nan 8.190 nan 0.000 0.452 49 E N -0.033 120.130 120.200 -0.061 0.000 2.077 49 E HA -0.243 4.119 4.350 0.020 0.000 0.193 49 E C 2.293 178.890 176.600 -0.005 0.000 0.989 49 E CA 1.246 57.653 56.400 0.012 0.000 0.800 49 E CB -0.159 29.557 29.700 0.026 0.000 0.746 49 E HN 0.529 nan 8.360 nan 0.000 0.452 50 K N 0.320 120.700 120.400 -0.032 0.000 2.063 50 K HA -0.158 4.174 4.320 0.020 0.000 0.208 50 K C 2.135 178.716 176.600 -0.031 0.000 1.048 50 K CA 1.266 57.540 56.287 -0.021 0.000 0.928 50 K CB -0.105 32.381 32.500 -0.022 0.000 0.713 50 K HN -0.013 nan 8.250 nan 0.000 0.442 51 V N 1.068 120.927 119.914 -0.092 0.000 2.255 51 V HA -0.280 3.852 4.120 0.020 0.000 0.247 51 V C 2.164 178.234 176.094 -0.040 0.000 1.051 51 V CA 1.848 64.085 62.300 -0.105 0.000 1.018 51 V CB -0.668 31.039 31.823 -0.195 0.000 0.641 51 V HN 0.360 nan 8.190 nan 0.000 0.445 52 H N 0.377 119.460 119.070 0.021 0.000 2.387 52 H HA -0.030 4.538 4.556 0.019 0.000 0.299 52 H C 2.368 177.706 175.328 0.017 0.000 1.090 52 H CA 1.563 57.625 56.048 0.022 0.000 1.332 52 H CB -0.710 29.065 29.762 0.022 0.000 1.386 52 H HN 0.461 nan 8.280 nan 0.000 0.516 53 A N 1.273 124.168 122.820 0.124 0.000 1.972 53 A HA -0.159 4.173 4.320 0.020 0.000 0.219 53 A C 2.118 179.732 177.584 0.051 0.000 1.169 53 A CA 1.356 53.435 52.037 0.070 0.000 0.635 53 A CB -0.289 18.738 19.000 0.045 0.000 0.810 53 A HN 0.313 nan 8.150 nan 0.000 0.446 54 K N -1.152 119.275 120.400 0.045 0.000 2.551 54 K HA 0.184 4.516 4.320 0.020 0.000 0.192 54 K C 1.039 177.664 176.600 0.043 0.000 1.027 54 K CA 0.435 56.743 56.287 0.035 0.000 1.059 54 K CB -0.226 32.288 32.500 0.024 0.000 0.831 54 K HN 0.664 nan 8.250 nan 0.000 0.508 55 G N 1.707 110.544 108.800 0.062 0.000 2.162 55 G HA2 -0.308 3.664 3.960 0.020 0.000 0.260 55 G HA3 -0.308 3.664 3.960 0.020 0.000 0.260 55 G C -0.121 174.824 174.900 0.075 0.000 0.976 55 G CA 0.319 45.456 45.100 0.061 0.000 0.655 55 G HN 0.289 nan 8.290 nan 0.000 0.533 56 K N -0.694 119.761 120.400 0.091 0.000 2.168 56 K HA 0.785 5.117 4.320 0.020 0.000 0.239 56 K C 0.447 177.141 176.600 0.157 0.000 0.999 56 K CA -0.828 55.512 56.287 0.088 0.000 0.900 56 K CB 1.184 33.714 32.500 0.048 0.000 1.111 56 K HN 0.133 nan 8.250 nan 0.000 0.452 57 L N 0.974 122.280 121.223 0.138 0.000 2.344 57 L HA 0.324 4.676 4.340 0.020 0.000 0.272 57 L C 0.628 177.550 176.870 0.086 0.000 1.035 57 L CA -0.873 54.073 54.840 0.176 0.000 0.807 57 L CB 1.636 43.811 42.059 0.194 0.000 1.237 57 L HN 0.795 nan 8.230 nan 0.000 0.442 58 T N -1.223 113.367 114.554 0.059 0.000 2.813 58 T HA 0.235 4.596 4.350 0.020 0.000 0.297 58 T C 1.307 175.986 174.700 -0.035 0.000 1.036 58 T CA -0.072 62.016 62.100 -0.020 0.000 1.044 58 T CB 1.261 70.108 68.868 -0.035 0.000 0.993 58 T HN 0.683 nan 8.240 nan 0.000 0.535 59 A N 2.287 125.075 122.820 -0.053 0.000 1.896 59 A HA -0.267 4.065 4.320 0.020 0.000 0.220 59 A C 2.482 179.939 177.584 -0.213 0.000 1.206 59 A CA 2.582 54.566 52.037 -0.088 0.000 0.647 59 A CB -1.027 17.932 19.000 -0.068 0.000 0.828 59 A HN 1.039 nan 8.150 nan 0.000 0.455 60 R N -0.508 119.823 120.500 -0.282 0.000 2.090 60 R HA -0.057 4.294 4.340 0.020 0.000 0.228 60 R C 1.740 177.536 176.300 -0.840 0.000 1.110 60 R CA 1.515 57.243 56.100 -0.619 0.000 0.973 60 R CB -0.586 29.384 30.300 -0.550 0.000 0.869 60 R HN 0.612 nan 8.270 nan 0.000 0.440 61 E N 0.864 120.864 120.200 -0.334 0.000 2.118 61 E HA -0.157 4.205 4.350 0.020 0.000 0.195 61 E C 2.165 178.668 176.600 -0.161 0.000 0.992 61 E CA 1.275 57.614 56.400 -0.101 0.000 0.804 61 E CB -0.041 29.725 29.700 0.110 0.000 0.741 61 E HN 0.404 nan 8.360 nan 0.000 0.458 62 R N 0.434 120.833 120.500 -0.168 0.000 2.073 62 R HA -0.116 4.235 4.340 0.020 0.000 0.234 62 R C 2.426 178.408 176.300 -0.530 0.000 1.134 62 R CA 1.232 57.226 56.100 -0.176 0.000 0.952 62 R CB -0.313 30.029 30.300 0.069 0.000 0.850 62 R HN 0.193 nan 8.270 nan 0.000 0.433 63 I N -0.240 120.011 120.570 -0.533 0.000 2.163 63 I HA -0.340 3.842 4.170 0.020 0.000 0.243 63 I C 1.930 177.747 176.117 -0.499 0.000 1.085 63 I CA 1.668 62.590 61.300 -0.630 0.000 1.347 63 I CB -0.459 36.954 38.000 -0.978 0.000 1.044 63 I HN 0.247 nan 8.210 nan 0.000 0.408 64 Y N 0.648 120.715 120.300 -0.387 0.000 2.224 64 Y HA -0.249 4.313 4.550 0.019 0.000 0.289 64 Y C 2.717 178.465 175.900 -0.254 0.000 1.146 64 Y CA 0.483 58.429 58.100 -0.257 0.000 1.182 64 Y CB -0.439 37.928 38.460 -0.155 0.000 0.983 64 Y HN 0.173 nan 8.280 nan 0.000 0.524 65 A N 0.041 122.741 122.820 -0.200 0.000 1.898 65 A HA -0.159 4.172 4.320 0.020 0.000 0.216 65 A C 2.107 179.438 177.584 -0.421 0.000 1.181 65 A CA 1.412 53.284 52.037 -0.276 0.000 0.620 65 A CB -0.877 17.943 19.000 -0.301 0.000 0.819 65 A HN 0.419 nan 8.150 nan 0.000 0.442 66 L N -0.120 120.669 121.223 -0.723 0.000 2.005 66 L HA 0.108 4.460 4.340 0.020 0.000 0.207 66 L C 0.951 177.696 176.870 -0.207 0.000 1.072 66 L CA 1.188 55.736 54.840 -0.486 0.000 0.744 66 L CB -0.438 41.311 42.059 -0.517 0.000 0.895 66 L HN 0.335 nan 8.230 nan 0.000 0.433 67 L N 0.496 121.616 121.223 -0.172 0.000 2.464 67 L HA 0.096 4.448 4.340 0.020 0.000 0.264 67 L C -0.016 176.838 176.870 -0.027 0.000 1.199 67 L CA -0.761 54.042 54.840 -0.060 0.000 0.818 67 L CB -0.133 41.924 42.059 -0.003 0.000 1.102 67 L HN 0.118 nan 8.230 nan 0.000 0.473 68 D N 1.267 121.666 120.400 -0.001 0.000 2.472 68 D HA -0.040 4.612 4.640 0.020 0.000 0.237 68 D C 0.287 176.592 176.300 0.008 0.000 1.141 68 D CA 0.290 54.290 54.000 0.001 0.000 0.875 68 D CB 0.445 41.249 40.800 0.007 0.000 1.192 68 D HN 0.411 nan 8.370 nan 0.000 0.450 69 E N 1.154 121.350 120.200 -0.006 0.000 2.529 69 E HA -0.142 4.219 4.350 0.020 0.000 0.259 69 E C -0.066 176.525 176.600 -0.015 0.000 0.966 69 E CA 0.173 56.562 56.400 -0.018 0.000 0.937 69 E CB 0.272 29.956 29.700 -0.027 0.000 0.923 69 E HN 0.317 nan 8.360 nan 0.000 0.468 70 D N 1.693 122.075 120.400 -0.030 0.000 3.059 70 D HA -0.226 4.426 4.640 0.020 0.000 0.213 70 D C 0.889 177.195 176.300 0.010 0.000 1.144 70 D CA 1.359 55.343 54.000 -0.028 0.000 0.975 70 D CB -1.508 39.270 40.800 -0.036 0.000 1.125 70 D HN 0.493 nan 8.370 nan 0.000 0.412 71 S N -0.833 114.896 115.700 0.048 0.000 2.501 71 S HA 0.019 4.501 4.470 0.020 0.000 0.220 71 S C 0.568 175.218 174.600 0.082 0.000 0.997 71 S CA -0.425 57.810 58.200 0.059 0.000 0.919 71 S CB 0.014 63.254 63.200 0.067 0.000 0.778 71 S HN 0.244 nan 8.310 nan 0.000 0.523 72 F N 3.265 123.196 119.950 -0.031 0.000 2.456 72 F HA 0.507 5.046 4.527 0.020 0.000 0.358 72 F C -0.506 175.204 175.800 -0.149 0.000 1.095 72 F CA -0.947 57.019 58.000 -0.056 0.000 1.216 72 F CB 0.916 39.962 39.000 0.075 0.000 1.125 72 F HN -0.099 nan 8.300 nan 0.000 0.549 73 V N 6.595 125.876 119.914 -1.054 0.000 2.357 73 V HA 0.230 4.361 4.120 0.020 0.000 0.284 73 V C -0.110 175.125 176.094 -1.431 0.000 1.018 73 V CA -0.947 60.695 62.300 -1.098 0.000 0.841 73 V CB 1.216 32.347 31.823 -1.153 0.000 0.991 73 V HN 0.747 nan 8.190 nan 0.000 0.437 74 E N 4.176 123.760 120.200 -1.027 0.000 2.331 74 E HA 0.539 4.901 4.350 0.020 0.000 0.272 74 E C -1.182 175.239 176.600 -0.297 0.000 1.036 74 E CA -0.437 55.576 56.400 -0.644 0.000 0.864 74 E CB 1.064 30.650 29.700 -0.190 0.000 1.035 74 E HN 0.568 nan 8.360 nan 0.000 0.408 75 L N 3.432 124.574 121.223 -0.135 0.000 2.334 75 L HA 0.266 4.618 4.340 0.020 0.000 0.273 75 L C -0.332 176.538 176.870 0.001 0.000 1.013 75 L CA -0.776 54.045 54.840 -0.032 0.000 0.816 75 L CB 1.554 43.635 42.059 0.037 0.000 1.278 75 L HN 0.688 nan 8.230 nan 0.000 0.431 76 D N 1.360 121.762 120.400 0.003 0.000 2.811 76 D HA -0.245 4.407 4.640 0.020 0.000 0.231 76 D C 1.242 177.547 176.300 0.008 0.000 1.157 76 D CA 1.052 55.057 54.000 0.010 0.000 0.716 76 D CB -0.739 40.073 40.800 0.020 0.000 1.077 76 D HN 0.749 nan 8.370 nan 0.000 0.428 77 A N -0.359 122.460 122.820 -0.001 0.000 1.978 77 A HA -0.092 4.240 4.320 0.020 0.000 0.220 77 A C 2.089 179.669 177.584 -0.007 0.000 1.170 77 A CA 1.187 53.224 52.037 0.000 0.000 0.636 77 A CB -0.140 18.854 19.000 -0.009 0.000 0.810 77 A HN 0.463 nan 8.150 nan 0.000 0.448 78 L N -0.938 120.280 121.223 -0.009 0.000 2.857 78 L HA 0.349 4.701 4.340 0.020 0.000 0.249 78 L C 0.940 177.808 176.870 -0.002 0.000 1.172 78 L CA -0.279 54.554 54.840 -0.012 0.000 0.980 78 L CB -0.281 41.768 42.059 -0.018 0.000 1.299 78 L HN 0.306 nan 8.230 nan 0.000 0.535 79 A N 1.214 124.039 122.820 0.009 0.000 2.520 79 A HA 0.341 4.673 4.320 0.020 0.000 0.235 79 A C 0.137 177.739 177.584 0.030 0.000 1.065 79 A CA 0.567 52.616 52.037 0.020 0.000 0.764 79 A CB 0.252 19.271 19.000 0.031 0.000 1.002 79 A HN 0.333 nan 8.150 nan 0.000 0.502 80 K N 0.879 121.293 120.400 0.023 0.000 2.477 80 K HA 0.323 4.655 4.320 0.020 0.000 0.255 80 K C -0.393 176.222 176.600 0.026 0.000 0.952 80 K CA -0.791 55.503 56.287 0.013 0.000 0.826 80 K CB 1.673 34.138 32.500 -0.059 0.000 1.331 80 K HN 0.998 nan 8.250 nan 0.000 0.437 81 H N 1.464 120.580 119.070 0.077 0.000 2.757 81 H HA 0.109 4.676 4.556 0.020 0.000 0.370 81 H C -0.181 175.160 175.328 0.022 0.000 1.172 81 H CA 0.085 56.159 56.048 0.044 0.000 1.426 81 H CB 0.956 30.736 29.762 0.030 0.000 1.438 81 H HN 0.708 nan 8.280 nan 0.000 0.612 82 R N 1.964 122.562 120.500 0.164 0.000 2.613 82 R HA 0.232 4.584 4.340 0.020 0.000 0.361 82 R C -0.389 176.002 176.300 0.151 0.000 1.072 82 R CA -0.530 55.619 56.100 0.082 0.000 1.089 82 R CB 0.188 30.510 30.300 0.038 0.000 1.343 82 R HN 0.315 nan 8.270 nan 0.000 0.571 83 S N 1.176 117.099 115.700 0.372 0.000 2.545 83 S HA 0.147 4.629 4.470 0.020 0.000 0.275 83 S C 0.763 175.457 174.600 0.156 0.000 1.299 83 S CA -0.247 58.047 58.200 0.156 0.000 1.048 83 S CB 1.227 64.400 63.200 -0.046 0.000 0.938 83 S HN 0.449 nan 8.310 nan 0.000 0.496 84 T N 1.082 115.662 114.554 0.042 0.000 3.228 84 T HA 0.296 4.658 4.350 0.020 0.000 0.278 84 T C 0.052 174.722 174.700 -0.050 0.000 1.014 84 T CA -0.554 61.558 62.100 0.020 0.000 0.904 84 T CB -0.802 68.064 68.868 -0.002 0.000 1.110 84 T HN 0.592 nan 8.240 nan 0.000 0.541 85 N N 1.679 120.327 118.700 -0.087 0.000 2.513 85 N HA 0.339 5.090 4.740 0.020 0.000 0.268 85 N C -0.809 174.654 175.510 -0.078 0.000 1.180 85 N CA -0.737 52.182 53.050 -0.218 0.000 0.948 85 N CB -0.014 38.356 38.487 -0.195 0.000 1.083 85 N HN 0.131 nan 8.380 nan 0.000 0.455 86 F N 1.435 121.366 119.950 -0.033 0.000 3.004 86 F HA -0.317 4.222 4.527 0.020 0.000 0.264 86 F C 0.411 176.202 175.800 -0.014 0.000 0.979 86 F CA 0.093 58.077 58.000 -0.028 0.000 0.896 86 F CB -2.069 36.904 39.000 -0.045 0.000 0.813 86 F HN 0.685 nan 8.300 nan 0.000 0.804 87 N N -2.160 116.617 118.700 0.129 0.000 2.778 87 N HA -0.267 4.485 4.740 0.020 0.000 0.249 87 N C 1.166 176.750 175.510 0.123 0.000 1.069 87 N CA 1.191 54.306 53.050 0.110 0.000 0.831 87 N CB -1.351 37.200 38.487 0.107 0.000 1.142 87 N HN 0.597 nan 8.380 nan 0.000 0.573 88 L N 0.262 121.553 121.223 0.113 0.000 2.131 88 L HA -0.096 4.256 4.340 0.020 0.000 0.210 88 L C 2.545 179.591 176.870 0.294 0.000 1.092 88 L CA 1.751 56.656 54.840 0.109 0.000 0.759 88 L CB -0.556 41.449 42.059 -0.089 0.000 0.903 88 L HN 0.401 nan 8.230 nan 0.000 0.435 89 G N -0.506 108.425 108.800 0.220 0.000 2.499 89 G HA2 -0.259 3.713 3.960 0.020 0.000 0.221 89 G HA3 -0.259 3.713 3.960 0.020 0.000 0.221 89 G C 1.377 176.349 174.900 0.120 0.000 1.109 89 G CA 0.650 45.848 45.100 0.162 0.000 0.749 89 G HN 0.470 nan 8.290 nan 0.000 0.568 90 E N -0.750 119.533 120.200 0.138 0.000 2.299 90 E HA 0.061 4.423 4.350 0.020 0.000 0.193 90 E C 0.999 177.678 176.600 0.130 0.000 0.998 90 E CA 0.268 56.733 56.400 0.109 0.000 0.851 90 E CB 0.205 29.962 29.700 0.094 0.000 0.795 90 E HN 0.254 nan 8.360 nan 0.000 0.492 91 K N 1.153 121.687 120.400 0.223 0.000 2.483 91 K HA 0.260 4.591 4.320 0.020 0.000 0.256 91 K C -0.866 175.958 176.600 0.372 0.000 0.961 91 K CA -0.383 56.054 56.287 0.249 0.000 0.873 91 K CB 0.790 33.459 32.500 0.282 0.000 1.107 91 K HN -0.161 nan 8.250 nan 0.000 0.432 92 R N 4.675 125.270 120.500 0.157 0.000 2.651 92 R HA 0.250 4.602 4.340 0.020 0.000 0.282 92 R C -2.598 173.739 176.300 0.062 0.000 1.565 92 R CA -1.798 54.334 56.100 0.054 0.000 1.661 92 R CB 1.106 31.285 30.300 -0.202 0.000 1.189 92 R HN 0.413 nan 8.270 nan 0.000 0.621 93 P HA 0.012 nan 4.420 nan 0.000 0.268 93 P C 0.048 177.370 177.300 0.037 0.000 1.204 93 P CA -0.161 62.952 63.100 0.022 0.000 0.768 93 P CB 0.699 32.369 31.700 -0.050 0.000 0.842 94 L N 2.570 123.792 121.223 -0.001 0.000 2.559 94 L HA 0.142 4.494 4.340 0.020 0.000 0.274 94 L C 1.742 178.614 176.870 0.003 0.000 1.205 94 L CA 1.240 56.075 54.840 -0.008 0.000 0.907 94 L CB -0.733 41.302 42.059 -0.039 0.000 1.153 94 L HN 0.852 nan 8.230 nan 0.000 0.490 95 G N 1.962 110.774 108.800 0.019 0.000 2.234 95 G HA2 -0.317 3.654 3.960 0.020 0.000 0.235 95 G HA3 -0.317 3.654 3.960 0.020 0.000 0.235 95 G C 0.491 175.422 174.900 0.051 0.000 0.997 95 G CA 0.227 45.339 45.100 0.020 0.000 0.623 95 G HN 0.812 nan 8.290 nan 0.000 0.514 96 D N -1.185 119.280 120.400 0.109 0.000 2.811 96 D HA 0.099 4.750 4.640 0.020 0.000 0.231 96 D C 1.899 178.365 176.300 0.278 0.000 1.157 96 D CA 3.309 57.443 54.000 0.224 0.000 0.716 96 D CB -1.270 39.676 40.800 0.243 0.000 1.077 96 D HN 2.202 nan 8.370 nan 0.000 0.428 97 G N -2.823 106.071 108.800 0.157 0.000 2.176 97 G HA2 -0.109 3.863 3.960 0.020 0.000 0.232 97 G HA3 -0.109 3.863 3.960 0.020 0.000 0.232 97 G C 0.212 175.053 174.900 -0.098 0.000 0.986 97 G CA 0.340 45.540 45.100 0.166 0.000 0.643 97 G HN 1.218 nan 8.290 nan 0.000 0.522 98 V N 0.045 119.809 119.914 -0.249 0.000 2.971 98 V HA 0.742 4.873 4.120 0.020 0.000 0.309 98 V C -0.744 175.270 176.094 -0.132 0.000 1.130 98 V CA -0.601 61.493 62.300 -0.343 0.000 0.964 98 V CB 2.411 33.736 31.823 -0.830 0.000 1.029 98 V HN 0.569 nan 8.190 nan 0.000 0.427 99 V N 5.204 125.079 119.914 -0.064 0.000 2.384 99 V HA 0.737 4.868 4.120 0.020 0.000 0.287 99 V C 0.154 176.308 176.094 0.100 0.000 1.020 99 V CA 0.002 62.307 62.300 0.008 0.000 0.850 99 V CB 1.699 33.481 31.823 -0.069 0.000 0.987 99 V HN 1.081 nan 8.190 nan 0.000 0.436 100 T N 1.307 115.972 114.554 0.185 0.000 2.906 100 T HA 0.991 5.353 4.350 0.020 0.000 0.295 100 T C -0.018 174.870 174.700 0.313 0.000 1.075 100 T CA -0.049 62.200 62.100 0.248 0.000 1.005 100 T CB 2.378 71.343 68.868 0.160 0.000 1.136 100 T HN 1.338 nan 8.240 nan 0.000 0.498 101 G N 0.380 109.373 108.800 0.321 0.000 2.441 101 G HA2 0.458 4.430 3.960 0.020 0.000 0.222 101 G HA3 0.458 4.430 3.960 0.020 0.000 0.222 101 G C -2.008 173.052 174.900 0.267 0.000 1.254 101 G CA -0.241 44.920 45.100 0.102 0.000 0.959 101 G HN 1.529 nan 8.290 nan 0.000 0.474 102 Y N -1.457 118.846 120.300 0.005 0.000 2.597 102 Y HA 0.893 5.454 4.550 0.019 0.000 0.340 102 Y C 0.316 176.284 175.900 0.114 0.000 1.097 102 Y CA -0.396 57.756 58.100 0.086 0.000 1.037 102 Y CB 1.415 39.888 38.460 0.021 0.000 1.305 102 Y HN 1.718 nan 8.280 nan 0.000 0.463 103 G N 0.040 109.011 108.800 0.286 0.000 2.588 103 G HA2 0.553 4.524 3.960 0.020 0.000 0.281 103 G HA3 0.553 4.524 3.960 0.020 0.000 0.281 103 G C -1.359 173.639 174.900 0.164 0.000 1.223 103 G CA -0.341 44.878 45.100 0.199 0.000 0.871 103 G HN 1.276 nan 8.290 nan 0.000 0.492 104 T N -1.922 112.696 114.554 0.107 0.000 2.903 104 T HA 0.750 5.111 4.350 0.020 0.000 0.299 104 T C -1.144 173.576 174.700 0.034 0.000 1.093 104 T CA -0.602 61.537 62.100 0.065 0.000 1.002 104 T CB 1.863 70.762 68.868 0.051 0.000 1.127 104 T HN 0.614 nan 8.240 nan 0.000 0.488 105 I N 2.168 122.745 120.570 0.011 0.000 2.439 105 I HA 0.306 4.488 4.170 0.020 0.000 0.285 105 I C -0.542 175.564 176.117 -0.018 0.000 1.021 105 I CA -0.720 60.574 61.300 -0.011 0.000 1.091 105 I CB 1.678 39.663 38.000 -0.024 0.000 1.242 105 I HN 0.807 nan 8.210 nan 0.000 0.439 106 D N 5.444 125.833 120.400 -0.019 0.000 2.701 106 D HA -0.212 4.439 4.640 0.020 0.000 0.235 106 D C 1.135 177.427 176.300 -0.015 0.000 1.155 106 D CA 1.596 55.584 54.000 -0.021 0.000 0.649 106 D CB -0.759 40.022 40.800 -0.032 0.000 1.050 106 D HN 1.177 nan 8.370 nan 0.000 0.425 107 G N -0.569 108.228 108.800 -0.006 0.000 2.199 107 G HA2 -0.366 3.606 3.960 0.020 0.000 0.254 107 G HA3 -0.366 3.606 3.960 0.020 0.000 0.254 107 G C 0.370 175.272 174.900 0.004 0.000 0.982 107 G CA 0.406 45.506 45.100 0.000 0.000 0.632 107 G HN 0.500 nan 8.290 nan 0.000 0.529 108 R N 0.962 121.462 120.500 0.000 0.000 2.393 108 R HA 0.492 4.844 4.340 0.020 0.000 0.310 108 R C -0.813 175.495 176.300 0.014 0.000 0.968 108 R CA -0.870 55.231 56.100 0.000 0.000 0.867 108 R CB 0.892 31.182 30.300 -0.016 0.000 1.124 108 R HN 0.120 nan 8.270 nan 0.000 0.450 109 D N 1.920 122.333 120.400 0.022 0.000 2.414 109 D HA 0.188 4.840 4.640 0.020 0.000 0.242 109 D C -0.150 176.175 176.300 0.041 0.000 1.129 109 D CA 0.243 54.270 54.000 0.045 0.000 0.885 109 D CB 1.172 41.993 40.800 0.035 0.000 1.198 109 D HN 0.228 nan 8.370 nan 0.000 0.437 110 V N -1.208 118.752 119.914 0.078 0.000 3.114 110 V HA 0.614 4.746 4.120 0.020 0.000 0.308 110 V C -0.523 175.650 176.094 0.131 0.000 1.168 110 V CA -0.956 61.387 62.300 0.071 0.000 1.015 110 V CB 1.602 33.451 31.823 0.044 0.000 1.050 110 V HN 0.608 nan 8.190 nan 0.000 0.433 111 C N 2.634 122.005 119.300 0.118 0.000 2.399 111 C HA 0.915 5.386 4.460 0.020 0.000 0.348 111 C C -0.089 174.984 174.990 0.139 0.000 1.183 111 C CA -0.387 58.734 59.018 0.173 0.000 2.023 111 C CB 0.829 28.663 27.740 0.155 0.000 2.361 111 C HN 1.042 nan 8.230 nan 0.000 0.521 112 I N 1.478 122.155 120.570 0.179 0.000 2.841 112 I HA 0.687 4.869 4.170 0.020 0.000 0.298 112 I C -1.556 174.658 176.117 0.161 0.000 1.304 112 I CA -0.556 60.787 61.300 0.071 0.000 1.019 112 I CB 1.542 39.546 38.000 0.007 0.000 1.282 112 I HN 0.806 nan 8.210 nan 0.000 0.432 113 F N 3.713 123.685 119.950 0.037 0.000 2.599 113 F HA 0.825 5.364 4.527 0.020 0.000 0.311 113 F C -1.072 174.705 175.800 -0.038 0.000 1.076 113 F CA -0.896 57.104 58.000 -0.000 0.000 0.937 113 F CB 1.897 40.898 39.000 0.002 0.000 1.282 113 F HN 0.275 nan 8.300 nan 0.000 0.460 114 S N 1.872 117.652 115.700 0.132 0.000 2.776 114 S HA 0.320 4.801 4.470 0.020 0.000 0.284 114 S C -1.243 173.389 174.600 0.052 0.000 1.160 114 S CA -0.577 57.639 58.200 0.025 0.000 1.051 114 S CB 0.893 64.025 63.200 -0.113 0.000 1.037 114 S HN 0.772 nan 8.310 nan 0.000 0.485 115 Q N 2.318 122.192 119.800 0.123 0.000 2.332 115 Q HA 0.207 4.558 4.340 0.020 0.000 0.263 115 Q C -0.717 175.317 176.000 0.057 0.000 0.979 115 Q CA -0.203 55.642 55.803 0.071 0.000 0.885 115 Q CB 0.669 29.538 28.738 0.217 0.000 1.218 115 Q HN 0.480 nan 8.270 nan 0.000 0.405 116 D N 1.222 121.645 120.400 0.038 0.000 2.428 116 D HA 0.231 4.883 4.640 0.020 0.000 0.221 116 D C 0.133 176.479 176.300 0.076 0.000 1.123 116 D CA -0.241 53.781 54.000 0.037 0.000 0.869 116 D CB 1.136 41.939 40.800 0.005 0.000 1.032 116 D HN 0.646 nan 8.370 nan 0.000 0.506 117 A N 2.724 125.584 122.820 0.066 0.000 2.172 117 A HA -0.107 4.225 4.320 0.020 0.000 0.216 117 A C 1.934 179.544 177.584 0.043 0.000 1.154 117 A CA 1.531 53.611 52.037 0.072 0.000 0.701 117 A CB -0.441 18.598 19.000 0.065 0.000 0.789 117 A HN 0.594 nan 8.150 nan 0.000 0.465 118 T N -3.445 111.117 114.554 0.013 0.000 3.067 118 T HA 0.161 4.522 4.350 0.020 0.000 0.261 118 T C 0.384 175.049 174.700 -0.058 0.000 1.110 118 T CA 0.626 62.713 62.100 -0.021 0.000 1.113 118 T CB -0.308 68.538 68.868 -0.036 0.000 0.917 118 T HN 0.002 nan 8.240 nan 0.000 0.499 119 V N 3.002 122.892 119.914 -0.041 0.000 2.318 119 V HA 0.388 4.520 4.120 0.020 0.000 0.271 119 V C -0.311 175.765 176.094 -0.031 0.000 1.030 119 V CA -1.037 61.177 62.300 -0.143 0.000 0.844 119 V CB -0.697 31.088 31.823 -0.063 0.000 1.015 119 V HN 0.519 nan 8.190 nan 0.000 0.460 120 F N 3.476 123.451 119.950 0.041 0.000 2.970 120 F HA -0.234 4.305 4.527 0.019 0.000 0.251 120 F C 1.696 177.500 175.800 0.008 0.000 0.993 120 F CA 1.054 59.061 58.000 0.012 0.000 0.869 120 F CB -1.822 37.170 39.000 -0.015 0.000 0.762 120 F HN 0.879 nan 8.300 nan 0.000 0.817 121 G N -1.039 107.838 108.800 0.129 0.000 2.187 121 G HA2 0.086 4.057 3.960 0.020 0.000 0.261 121 G HA3 0.086 4.057 3.960 0.020 0.000 0.261 121 G C 1.537 176.502 174.900 0.109 0.000 1.000 121 G CA 1.117 46.276 45.100 0.100 0.000 0.718 121 G HN 2.275 nan 8.290 nan 0.000 0.519 122 G N -1.813 107.079 108.800 0.153 0.000 2.153 122 G HA2 -0.089 3.883 3.960 0.020 0.000 0.252 122 G HA3 -0.089 3.883 3.960 0.020 0.000 0.252 122 G C 0.484 175.465 174.900 0.135 0.000 0.994 122 G CA 0.926 46.155 45.100 0.215 0.000 0.698 122 G HN 1.704 nan 8.290 nan 0.000 0.521 123 S N -0.381 115.327 115.700 0.014 0.000 2.549 123 S HA 0.457 4.939 4.470 0.020 0.000 0.279 123 S C 0.591 174.863 174.600 -0.547 0.000 1.321 123 S CA -0.379 57.700 58.200 -0.202 0.000 1.054 123 S CB 1.419 64.547 63.200 -0.119 0.000 0.899 123 S HN 0.690 nan 8.310 nan 0.000 0.497 124 L N 3.862 124.596 121.223 -0.815 0.000 2.410 124 L HA 0.535 4.886 4.340 0.020 0.000 0.273 124 L C 0.667 177.084 176.870 -0.755 0.000 1.152 124 L CA 0.126 54.200 54.840 -1.276 0.000 0.855 124 L CB 0.097 41.689 42.059 -0.778 0.000 1.129 124 L HN 0.690 nan 8.230 nan 0.000 0.463 125 G N 2.520 110.959 108.800 -0.603 0.000 2.667 125 G HA2 0.191 4.162 3.960 0.020 0.000 0.310 125 G HA3 0.191 4.162 3.960 0.020 0.000 0.310 125 G C 0.219 175.011 174.900 -0.180 0.000 1.259 125 G CA -0.085 44.823 45.100 -0.319 0.000 1.019 125 G HN 0.807 nan 8.290 nan 0.000 0.496 126 E N -1.063 119.059 120.200 -0.129 0.000 2.065 126 E HA -0.209 4.152 4.350 0.020 0.000 0.201 126 E C 2.295 178.900 176.600 0.008 0.000 1.016 126 E CA 2.013 58.375 56.400 -0.063 0.000 0.818 126 E CB -0.077 29.594 29.700 -0.048 0.000 0.749 126 E HN 0.196 nan 8.360 nan 0.000 0.453 127 V N 0.191 120.140 119.914 0.058 0.000 2.283 127 V HA -0.219 3.913 4.120 0.020 0.000 0.243 127 V C 2.109 178.284 176.094 0.136 0.000 1.039 127 V CA 1.851 64.205 62.300 0.091 0.000 1.016 127 V CB -0.864 31.024 31.823 0.108 0.000 0.650 127 V HN 0.431 nan 8.190 nan 0.000 0.449 128 Y N 2.244 122.546 120.300 0.004 0.000 2.062 128 Y HA -0.325 4.236 4.550 0.019 0.000 0.276 128 Y C 2.266 178.131 175.900 -0.058 0.000 1.189 128 Y CA 1.921 60.014 58.100 -0.011 0.000 1.130 128 Y CB -1.096 37.359 38.460 -0.007 0.000 0.959 128 Y HN 0.186 nan 8.280 nan 0.000 0.499 129 G N -0.551 108.418 108.800 0.282 0.000 2.433 129 G HA2 -0.265 3.707 3.960 0.020 0.000 0.216 129 G HA3 -0.265 3.707 3.960 0.020 0.000 0.216 129 G C 1.531 176.452 174.900 0.034 0.000 1.186 129 G CA 0.881 46.049 45.100 0.114 0.000 0.779 129 G HN 0.539 nan 8.290 nan 0.000 0.543 130 E N 0.321 120.540 120.200 0.031 0.000 2.147 130 E HA -0.184 4.177 4.350 0.020 0.000 0.199 130 E C 2.524 179.131 176.600 0.013 0.000 1.005 130 E CA 1.194 57.604 56.400 0.017 0.000 0.810 130 E CB -0.068 29.645 29.700 0.021 0.000 0.736 130 E HN 0.423 nan 8.360 nan 0.000 0.460 131 K N 0.218 120.627 120.400 0.014 0.000 2.057 131 K HA -0.083 4.249 4.320 0.020 0.000 0.206 131 K C 2.182 178.770 176.600 -0.021 0.000 1.050 131 K CA 0.931 57.218 56.287 -0.000 0.000 0.935 131 K CB -0.058 32.433 32.500 -0.016 0.000 0.715 131 K HN 0.128 nan 8.250 nan 0.000 0.439 132 I N 0.807 121.320 120.570 -0.095 0.000 2.142 132 I HA -0.287 3.894 4.170 0.020 0.000 0.240 132 I C 2.242 178.318 176.117 -0.068 0.000 1.078 132 I CA 1.108 62.292 61.300 -0.193 0.000 1.343 132 I CB -0.417 37.299 38.000 -0.474 0.000 1.046 132 I HN -0.073 nan 8.210 nan 0.000 0.405 133 V N 1.231 121.118 119.914 -0.045 0.000 2.324 133 V HA -0.368 3.764 4.120 0.020 0.000 0.250 133 V C 2.571 178.679 176.094 0.023 0.000 1.060 133 V CA 2.236 64.533 62.300 -0.005 0.000 1.042 133 V CB -0.804 31.015 31.823 -0.007 0.000 0.650 133 V HN 0.454 nan 8.190 nan 0.000 0.450 134 K N 0.297 120.713 120.400 0.027 0.000 2.032 134 K HA -0.195 4.137 4.320 0.020 0.000 0.209 134 K C 2.031 178.670 176.600 0.065 0.000 1.048 134 K CA 2.245 58.556 56.287 0.041 0.000 0.927 134 K CB -0.190 32.335 32.500 0.042 0.000 0.712 134 K HN 0.514 nan 8.250 nan 0.000 0.441 135 V N -1.267 118.703 119.914 0.094 0.000 2.591 135 V HA -0.130 4.001 4.120 0.020 0.000 0.249 135 V C 2.071 178.246 176.094 0.136 0.000 1.053 135 V CA 1.095 63.477 62.300 0.136 0.000 1.068 135 V CB -0.698 31.250 31.823 0.208 0.000 0.689 135 V HN 0.291 nan 8.190 nan 0.000 0.462 136 Q N 0.696 120.574 119.800 0.130 0.000 2.050 136 Q HA -0.215 4.137 4.340 0.020 0.000 0.202 136 Q C 2.364 178.414 176.000 0.083 0.000 0.980 136 Q CA 2.263 58.138 55.803 0.121 0.000 0.840 136 Q CB -0.255 28.544 28.738 0.102 0.000 0.898 136 Q HN 0.750 nan 8.270 nan 0.000 0.424 137 E N 0.338 120.575 120.200 0.061 0.000 2.150 137 E HA -0.182 4.180 4.350 0.020 0.000 0.193 137 E C 1.939 178.560 176.600 0.035 0.000 0.985 137 E CA 0.596 57.022 56.400 0.044 0.000 0.814 137 E CB -0.015 29.704 29.700 0.032 0.000 0.752 137 E HN 0.150 nan 8.360 nan 0.000 0.466 138 L N 0.908 122.153 121.223 0.037 0.000 2.027 138 L HA -0.073 4.278 4.340 0.020 0.000 0.206 138 L C 2.214 179.092 176.870 0.014 0.000 1.074 138 L CA 1.867 56.715 54.840 0.013 0.000 0.745 138 L CB -0.629 41.437 42.059 0.012 0.000 0.898 138 L HN 0.014 nan 8.230 nan 0.000 0.433 139 A N -0.166 122.682 122.820 0.047 0.000 1.883 139 A HA -0.223 4.109 4.320 0.020 0.000 0.217 139 A C 2.283 179.892 177.584 0.041 0.000 1.186 139 A CA 2.270 54.336 52.037 0.048 0.000 0.624 139 A CB -0.946 18.102 19.000 0.079 0.000 0.822 139 A HN 0.503 nan 8.150 nan 0.000 0.444 140 I N 0.265 120.865 120.570 0.049 0.000 2.179 140 I HA -0.326 3.856 4.170 0.020 0.000 0.242 140 I C 2.579 178.714 176.117 0.031 0.000 1.088 140 I CA 2.093 63.421 61.300 0.047 0.000 1.357 140 I CB -0.262 37.769 38.000 0.051 0.000 1.051 140 I HN 0.540 nan 8.210 nan 0.000 0.409 141 K N 0.635 121.046 120.400 0.018 0.000 2.217 141 K HA -0.096 4.236 4.320 0.020 0.000 0.202 141 K C 1.751 178.349 176.600 -0.004 0.000 1.051 141 K CA 1.723 58.014 56.287 0.006 0.000 0.952 141 K CB -0.524 31.975 32.500 -0.001 0.000 0.736 141 K HN 0.386 nan 8.250 nan 0.000 0.453 142 T N -3.090 111.458 114.554 -0.010 0.000 3.081 142 T HA 0.191 4.553 4.350 0.020 0.000 0.255 142 T C 1.331 176.028 174.700 -0.004 0.000 1.113 142 T CA 0.197 62.284 62.100 -0.021 0.000 1.082 142 T CB -0.089 68.749 68.868 -0.050 0.000 0.939 142 T HN 0.446 nan 8.240 nan 0.000 0.506 143 G N 2.188 110.996 108.800 0.014 0.000 2.295 143 G HA2 -0.206 3.766 3.960 0.020 0.000 0.287 143 G HA3 -0.206 3.766 3.960 0.020 0.000 0.287 143 G C -0.142 174.771 174.900 0.021 0.000 1.055 143 G CA -0.307 44.810 45.100 0.028 0.000 0.922 143 G HN 0.598 nan 8.290 nan 0.000 0.503 144 R N -0.692 119.817 120.500 0.016 0.000 2.778 144 R HA 0.560 4.912 4.340 0.020 0.000 0.277 144 R C -2.580 173.725 176.300 0.010 0.000 0.977 144 R CA -2.566 53.538 56.100 0.007 0.000 0.950 144 R CB 0.803 31.106 30.300 0.005 0.000 1.165 144 R HN 0.031 nan 8.270 nan 0.000 0.474 145 P HA 0.013 nan 4.420 nan 0.000 0.267 145 P C -0.578 176.734 177.300 0.019 0.000 1.200 145 P CA -0.247 62.841 63.100 -0.020 0.000 0.772 145 P CB 0.451 32.118 31.700 -0.055 0.000 0.855 146 L N 4.661 125.904 121.223 0.033 0.000 2.280 146 L HA 0.399 4.750 4.340 0.020 0.000 0.287 146 L C -0.961 175.913 176.870 0.007 0.000 1.023 146 L CA -0.206 54.668 54.840 0.057 0.000 0.819 146 L CB 0.274 42.401 42.059 0.114 0.000 1.212 146 L HN 0.161 nan 8.230 nan 0.000 0.420 147 I N 4.930 125.470 120.570 -0.050 0.000 2.321 147 I HA 0.488 4.670 4.170 0.020 0.000 0.291 147 I C 0.703 176.554 176.117 -0.443 0.000 0.998 147 I CA -0.365 60.847 61.300 -0.146 0.000 1.227 147 I CB 0.889 38.824 38.000 -0.108 0.000 1.368 147 I HN 0.715 nan 8.210 nan 0.000 0.466 148 G N 7.071 115.508 108.800 -0.604 0.000 2.416 148 G HA2 0.719 4.691 3.960 0.020 0.000 0.324 148 G HA3 0.719 4.691 3.960 0.020 0.000 0.324 148 G C -0.616 173.894 174.900 -0.650 0.000 1.194 148 G CA -0.456 43.763 45.100 -1.468 0.000 0.922 148 G HN 0.517 nan 8.290 nan 0.000 0.467 149 I N 2.038 122.282 120.570 -0.544 0.000 2.354 149 I HA 0.196 4.378 4.170 0.020 0.000 0.286 149 I C -0.795 175.363 176.117 0.069 0.000 1.007 149 I CA -0.852 60.379 61.300 -0.115 0.000 1.167 149 I CB 1.517 39.486 38.000 -0.052 0.000 1.320 149 I HN 0.332 nan 8.210 nan 0.000 0.458 150 N N 5.119 123.890 118.700 0.119 0.000 2.426 150 N HA 0.449 5.201 4.740 0.020 0.000 0.275 150 N C -0.920 174.688 175.510 0.164 0.000 1.019 150 N CA -0.456 52.724 53.050 0.217 0.000 0.941 150 N CB 1.084 39.681 38.487 0.183 0.000 1.123 150 N HN 0.447 nan 8.380 nan 0.000 0.486 151 D N 1.373 121.901 120.400 0.214 0.000 2.491 151 D HA 0.417 5.068 4.640 0.020 0.000 0.232 151 D C -1.076 175.336 176.300 0.187 0.000 1.334 151 D CA -0.233 53.860 54.000 0.156 0.000 0.909 151 D CB 0.115 40.979 40.800 0.106 0.000 1.513 151 D HN 0.651 nan 8.370 nan 0.000 0.514 152 G N 0.328 109.258 108.800 0.216 0.000 2.523 152 G HA2 0.669 4.641 3.960 0.020 0.000 0.291 152 G HA3 0.669 4.641 3.960 0.020 0.000 0.291 152 G C -0.871 174.114 174.900 0.140 0.000 1.450 152 G CA -0.103 45.087 45.100 0.149 0.000 0.790 152 G HN 0.486 nan 8.290 nan 0.000 0.496 153 A N -0.690 122.172 122.820 0.071 0.000 2.275 153 A HA 0.880 5.212 4.320 0.020 0.000 0.282 153 A C 1.284 178.886 177.584 0.030 0.000 1.275 153 A CA 0.572 52.654 52.037 0.075 0.000 0.842 153 A CB -0.205 18.832 19.000 0.062 0.000 1.280 153 A HN 1.979 nan 8.150 nan 0.000 0.508 154 G N -1.836 107.007 108.800 0.071 0.000 2.553 154 G HA2 0.537 4.508 3.960 0.020 0.000 0.278 154 G HA3 0.537 4.508 3.960 0.020 0.000 0.278 154 G C 0.495 175.375 174.900 -0.034 0.000 1.349 154 G CA 0.048 45.212 45.100 0.108 0.000 1.037 154 G HN 1.522 nan 8.290 nan 0.000 0.508 155 A N -0.573 122.212 122.820 -0.058 0.000 2.531 155 A HA 0.275 4.607 4.320 0.020 0.000 0.236 155 A C 0.908 178.341 177.584 -0.252 0.000 1.062 155 A CA -0.048 51.786 52.037 -0.339 0.000 0.760 155 A CB 0.011 18.691 19.000 -0.534 0.000 0.995 155 A HN 0.599 nan 8.150 nan 0.000 0.501 156 R N 2.337 122.647 120.500 -0.317 0.000 2.474 156 R HA 0.040 4.391 4.340 0.020 0.000 0.339 156 R C 0.693 176.855 176.300 -0.229 0.000 1.033 156 R CA 0.012 55.943 56.100 -0.282 0.000 0.997 156 R CB -0.188 29.883 30.300 -0.381 0.000 0.963 156 R HN 0.758 nan 8.270 nan 0.000 0.438 157 I N 2.522 122.990 120.570 -0.171 0.000 2.194 157 I HA -0.381 3.801 4.170 0.020 0.000 0.246 157 I C 1.797 177.853 176.117 -0.102 0.000 1.093 157 I CA 1.569 62.792 61.300 -0.129 0.000 1.355 157 I CB -0.073 37.855 38.000 -0.120 0.000 1.046 157 I HN 0.564 nan 8.210 nan 0.000 0.413 158 Q N 0.666 120.394 119.800 -0.119 0.000 2.170 158 Q HA -0.188 4.164 4.340 0.020 0.000 0.203 158 Q C 1.970 177.996 176.000 0.043 0.000 0.976 158 Q CA 1.224 57.050 55.803 0.039 0.000 0.858 158 Q CB -0.265 28.490 28.738 0.029 0.000 0.907 158 Q HN 0.504 nan 8.270 nan 0.000 0.433 159 E N 0.138 120.265 120.200 -0.121 0.000 2.265 159 E HA -0.034 4.327 4.350 0.020 0.000 0.196 159 E C 0.958 177.506 176.600 -0.087 0.000 0.996 159 E CA 0.482 56.800 56.400 -0.137 0.000 0.832 159 E CB -0.183 29.389 29.700 -0.213 0.000 0.756 159 E HN 0.378 nan 8.360 nan 0.000 0.491 160 G N 0.640 109.401 108.800 -0.066 0.000 2.642 160 G HA2 -0.345 3.626 3.960 0.020 0.000 0.231 160 G HA3 -0.345 3.626 3.960 0.020 0.000 0.231 160 G C 0.678 175.527 174.900 -0.085 0.000 1.338 160 G CA -0.131 44.940 45.100 -0.049 0.000 0.883 160 G HN 0.204 nan 8.290 nan 0.000 0.570 161 V N 0.184 120.063 119.914 -0.060 0.000 2.527 161 V HA -0.154 3.978 4.120 0.020 0.000 0.255 161 V C 3.039 179.082 176.094 -0.085 0.000 1.081 161 V CA 3.317 65.580 62.300 -0.061 0.000 1.092 161 V CB -0.479 31.326 31.823 -0.031 0.000 0.673 161 V HN 1.607 nan 8.190 nan 0.000 0.470 162 V N 0.850 120.709 119.914 -0.091 0.000 2.380 162 V HA -0.258 3.874 4.120 0.020 0.000 0.251 162 V C 2.731 178.733 176.094 -0.152 0.000 1.063 162 V CA 2.953 65.193 62.300 -0.100 0.000 1.055 162 V CB -0.418 31.354 31.823 -0.085 0.000 0.657 162 V HN 0.947 nan 8.190 nan 0.000 0.455 163 S N -0.338 115.232 115.700 -0.218 0.000 2.383 163 S HA -0.140 4.342 4.470 0.020 0.000 0.227 163 S C 1.899 176.221 174.600 -0.463 0.000 1.026 163 S CA 1.804 59.787 58.200 -0.361 0.000 0.981 163 S CB -0.637 62.306 63.200 -0.429 0.000 0.818 163 S HN 0.591 nan 8.310 nan 0.000 0.472 164 L N 1.458 122.497 121.223 -0.307 0.000 2.093 164 L HA 0.082 4.434 4.340 0.020 0.000 0.208 164 L C 3.054 179.893 176.870 -0.053 0.000 1.085 164 L CA 1.058 55.804 54.840 -0.157 0.000 0.755 164 L CB -1.469 40.570 42.059 -0.034 0.000 0.904 164 L HN 0.506 nan 8.230 nan 0.000 0.435 165 G N 0.553 109.312 108.800 -0.068 0.000 2.476 165 G HA2 -0.236 3.736 3.960 0.020 0.000 0.218 165 G HA3 -0.236 3.736 3.960 0.020 0.000 0.218 165 G C 1.567 176.434 174.900 -0.056 0.000 1.164 165 G CA 0.518 45.593 45.100 -0.042 0.000 0.768 165 G HN 0.106 nan 8.290 nan 0.000 0.560 166 L N -0.639 120.526 121.223 -0.097 0.000 2.072 166 L HA 0.027 4.378 4.340 0.020 0.000 0.205 166 L C 2.704 179.517 176.870 -0.094 0.000 1.079 166 L CA 1.079 55.864 54.840 -0.093 0.000 0.752 166 L CB -1.361 40.635 42.059 -0.106 0.000 0.906 166 L HN 0.189 nan 8.230 nan 0.000 0.436 167 Y N 0.847 120.964 120.300 -0.304 0.000 2.062 167 Y HA -0.301 4.261 4.550 0.020 0.000 0.276 167 Y C 3.060 178.437 175.900 -0.872 0.000 1.189 167 Y CA 1.306 59.029 58.100 -0.628 0.000 1.130 167 Y CB -1.148 37.074 38.460 -0.396 0.000 0.959 167 Y HN 0.176 nan 8.280 nan 0.000 0.499 168 S N -0.252 115.343 115.700 -0.175 0.000 2.359 168 S HA -0.243 4.239 4.470 0.020 0.000 0.223 168 S C 2.071 176.653 174.600 -0.031 0.000 1.039 168 S CA 1.613 59.804 58.200 -0.015 0.000 1.042 168 S CB -0.284 62.966 63.200 0.082 0.000 0.915 168 S HN 0.434 nan 8.310 nan 0.000 0.439 169 R N 0.479 120.947 120.500 -0.052 0.000 2.103 169 R HA -0.073 4.278 4.340 0.020 0.000 0.242 169 R C 2.230 178.512 176.300 -0.031 0.000 1.142 169 R CA 1.553 57.638 56.100 -0.026 0.000 0.960 169 R CB -0.585 29.699 30.300 -0.027 0.000 0.858 169 R HN 0.411 nan 8.270 nan 0.000 0.439 170 I N 0.041 120.542 120.570 -0.115 0.000 2.202 170 I HA -0.265 3.917 4.170 0.020 0.000 0.242 170 I C 1.861 178.002 176.117 0.039 0.000 1.091 170 I CA 1.216 62.462 61.300 -0.091 0.000 1.368 170 I CB -0.270 37.619 38.000 -0.184 0.000 1.058 170 I HN 0.002 nan 8.210 nan 0.000 0.410 171 F N 0.794 120.775 119.950 0.052 0.000 2.095 171 F HA -0.208 4.331 4.527 0.020 0.000 0.298 171 F C 2.676 178.491 175.800 0.024 0.000 1.104 171 F CA 1.312 59.331 58.000 0.032 0.000 1.232 171 F CB -1.205 37.803 39.000 0.013 0.000 0.987 171 F HN -0.028 nan 8.300 nan 0.000 0.475 172 R N 0.421 121.044 120.500 0.204 0.000 2.105 172 R HA -0.167 4.185 4.340 0.020 0.000 0.239 172 R C 2.016 178.370 176.300 0.091 0.000 1.135 172 R CA 1.476 57.646 56.100 0.117 0.000 0.967 172 R CB -0.258 30.091 30.300 0.082 0.000 0.861 172 R HN 0.238 nan 8.270 nan 0.000 0.442 173 N N 0.680 119.433 118.700 0.089 0.000 2.188 173 N HA -0.124 4.628 4.740 0.020 0.000 0.184 173 N C 1.268 176.839 175.510 0.102 0.000 1.018 173 N CA 1.357 54.456 53.050 0.082 0.000 0.858 173 N CB -0.496 38.035 38.487 0.072 0.000 0.989 173 N HN 0.355 nan 8.380 nan 0.000 0.426 174 N N 0.578 119.358 118.700 0.133 0.000 2.149 174 N HA -0.063 4.689 4.740 0.020 0.000 0.188 174 N C 1.690 177.258 175.510 0.097 0.000 1.019 174 N CA 0.851 53.983 53.050 0.137 0.000 0.857 174 N CB -0.042 38.549 38.487 0.174 0.000 0.997 174 N HN 0.230 nan 8.380 nan 0.000 0.426 175 I N -0.051 120.569 120.570 0.083 0.000 2.233 175 I HA -0.171 4.011 4.170 0.020 0.000 0.243 175 I C 2.084 178.222 176.117 0.035 0.000 1.093 175 I CA 0.462 61.786 61.300 0.042 0.000 1.380 175 I CB -0.145 37.870 38.000 0.024 0.000 1.067 175 I HN 0.134 nan 8.210 nan 0.000 0.413 176 L N 1.320 122.571 121.223 0.046 0.000 2.042 176 L HA -0.180 4.172 4.340 0.020 0.000 0.210 176 L C 2.350 179.249 176.870 0.050 0.000 1.076 176 L CA 2.193 57.058 54.840 0.042 0.000 0.749 176 L CB -0.643 41.443 42.059 0.045 0.000 0.893 176 L HN 0.212 nan 8.230 nan 0.000 0.432 177 A N -1.807 121.054 122.820 0.068 0.000 2.206 177 A HA 0.059 4.391 4.320 0.020 0.000 0.211 177 A C 1.484 179.127 177.584 0.098 0.000 1.158 177 A CA 0.644 52.733 52.037 0.087 0.000 0.761 177 A CB -0.622 18.440 19.000 0.103 0.000 0.801 177 A HN 0.403 nan 8.150 nan 0.000 0.473 178 S N -0.257 115.484 115.700 0.068 0.000 2.498 178 S HA 0.400 4.882 4.470 0.020 0.000 0.281 178 S C 1.428 176.042 174.600 0.023 0.000 1.265 178 S CA 0.687 58.922 58.200 0.057 0.000 1.071 178 S CB -0.095 63.116 63.200 0.019 0.000 0.894 178 S HN 1.739 nan 8.310 nan 0.000 0.491 179 G N 3.180 111.999 108.800 0.032 0.000 2.189 179 G HA2 -0.257 3.714 3.960 0.020 0.000 0.267 179 G HA3 -0.257 3.714 3.960 0.020 0.000 0.267 179 G C 0.660 175.447 174.900 -0.188 0.000 0.975 179 G CA 0.545 45.515 45.100 -0.216 0.000 0.644 179 G HN 0.786 nan 8.290 nan 0.000 0.537 180 V N 0.533 120.503 119.914 0.094 0.000 2.521 180 V HA 0.373 4.504 4.120 0.020 0.000 0.239 180 V C 1.354 177.645 176.094 0.329 0.000 1.053 180 V CA 1.764 64.151 62.300 0.145 0.000 1.073 180 V CB -0.038 31.839 31.823 0.089 0.000 0.746 180 V HN 0.704 nan 8.190 nan 0.000 0.476 181 I N -2.145 118.614 120.570 0.315 0.000 2.569 181 I HA 0.590 4.772 4.170 0.020 0.000 0.296 181 I C -3.012 173.177 176.117 0.121 0.000 1.028 181 I CA -2.814 58.616 61.300 0.215 0.000 1.082 181 I CB 1.811 39.871 38.000 0.101 0.000 1.264 181 I HN -0.062 nan 8.210 nan 0.000 0.429 182 P HA 0.066 nan 4.420 nan 0.000 0.262 182 P C -1.306 175.958 177.300 -0.059 0.000 1.199 182 P CA 0.329 63.199 63.100 -0.384 0.000 0.763 182 P CB 0.336 31.733 31.700 -0.505 0.000 0.790 183 Q N 3.079 122.904 119.800 0.041 0.000 2.348 183 Q HA 0.524 4.876 4.340 0.020 0.000 0.265 183 Q C -0.445 175.618 176.000 0.105 0.000 0.998 183 Q CA -0.399 55.451 55.803 0.079 0.000 0.831 183 Q CB 1.610 30.413 28.738 0.108 0.000 1.251 183 Q HN 0.432 nan 8.270 nan 0.000 0.456 184 I N 1.391 122.014 120.570 0.087 0.000 2.406 184 I HA 0.332 4.514 4.170 0.020 0.000 0.290 184 I C -0.389 175.768 176.117 0.066 0.000 0.999 184 I CA -0.606 60.767 61.300 0.121 0.000 1.124 184 I CB 2.088 40.152 38.000 0.106 0.000 1.289 184 I HN 0.441 nan 8.210 nan 0.000 0.441 185 S N 6.985 122.746 115.700 0.103 0.000 2.456 185 S HA 0.570 5.052 4.470 0.020 0.000 0.316 185 S C -0.407 174.238 174.600 0.074 0.000 1.089 185 S CA -0.540 57.698 58.200 0.064 0.000 1.101 185 S CB 1.024 64.278 63.200 0.091 0.000 0.995 185 S HN 0.352 nan 8.310 nan 0.000 0.468 186 L N 4.557 125.803 121.223 0.037 0.000 2.272 186 L HA 0.502 4.853 4.340 0.020 0.000 0.289 186 L C -0.611 176.282 176.870 0.038 0.000 1.032 186 L CA -0.574 54.299 54.840 0.055 0.000 0.810 186 L CB 0.803 42.910 42.059 0.079 0.000 1.205 186 L HN 0.467 nan 8.230 nan 0.000 0.422 187 I N 4.966 125.552 120.570 0.027 0.000 2.321 187 I HA 0.270 4.452 4.170 0.020 0.000 0.291 187 I C 0.382 176.502 176.117 0.005 0.000 0.998 187 I CA -0.037 61.272 61.300 0.014 0.000 1.227 187 I CB 1.421 39.415 38.000 -0.010 0.000 1.368 187 I HN 0.825 nan 8.210 nan 0.000 0.466 188 M N 4.393 124.004 119.600 0.019 0.000 2.410 188 M HA 0.350 4.842 4.480 0.020 0.000 0.376 188 M C 0.555 176.866 176.300 0.018 0.000 1.051 188 M CA -0.081 55.223 55.300 0.007 0.000 0.949 188 M CB 1.729 34.339 32.600 0.018 0.000 1.577 188 M HN 0.759 nan 8.290 nan 0.000 0.560 189 G N 0.526 109.342 108.800 0.027 0.000 2.650 189 G HA2 0.669 4.640 3.960 0.020 0.000 0.310 189 G HA3 0.669 4.640 3.960 0.020 0.000 0.310 189 G C -1.775 173.141 174.900 0.026 0.000 1.270 189 G CA -0.519 44.601 45.100 0.034 0.000 0.810 189 G HN 0.110 nan 8.290 nan 0.000 0.493 190 A N -0.267 122.574 122.820 0.034 0.000 2.410 190 A HA 0.649 4.981 4.320 0.020 0.000 0.292 190 A C 0.593 178.135 177.584 -0.069 0.000 1.232 190 A CA 0.612 52.646 52.037 -0.004 0.000 0.893 190 A CB -0.362 18.686 19.000 0.080 0.000 1.131 190 A HN 1.967 nan 8.150 nan 0.000 0.530 191 A N 2.990 125.705 122.820 -0.176 0.000 2.294 191 A HA 0.658 4.989 4.320 0.020 0.000 0.316 191 A C 0.421 177.725 177.584 -0.466 0.000 1.359 191 A CA 0.260 52.189 52.037 -0.181 0.000 0.956 191 A CB -0.042 18.831 19.000 -0.212 0.000 1.155 191 A HN 1.815 nan 8.150 nan 0.000 0.544 192 A N 2.332 125.004 122.820 -0.246 0.000 2.355 192 A HA 0.969 5.301 4.320 0.020 0.000 0.324 192 A C 0.586 178.180 177.584 0.017 0.000 1.117 192 A CA 0.153 51.970 52.037 -0.366 0.000 0.785 192 A CB 0.922 19.811 19.000 -0.186 0.000 1.254 192 A HN 2.765 nan 8.150 nan 0.000 0.453 193 G N 0.276 109.074 108.800 -0.003 0.000 2.526 193 G HA2 0.290 4.261 3.960 0.020 0.000 0.250 193 G HA3 0.290 4.261 3.960 0.020 0.000 0.250 193 G C 0.901 175.838 174.900 0.061 0.000 1.289 193 G CA 0.189 45.370 45.100 0.134 0.000 0.947 193 G HN 1.837 nan 8.290 nan 0.000 0.517 194 G N -0.900 108.015 108.800 0.191 0.000 2.422 194 G HA2 0.041 4.013 3.960 0.020 0.000 0.218 194 G HA3 0.041 4.013 3.960 0.020 0.000 0.218 194 G C 1.320 176.137 174.900 -0.138 0.000 1.140 194 G CA 1.944 47.082 45.100 0.064 0.000 0.775 194 G HN 1.718 nan 8.290 nan 0.000 0.545 195 H N -0.175 118.601 119.070 -0.490 0.000 2.561 195 H HA 0.088 4.656 4.556 0.020 0.000 0.278 195 H C 2.192 177.477 175.328 -0.073 0.000 1.014 195 H CA 0.817 56.654 56.048 -0.351 0.000 1.211 195 H CB -0.316 29.291 29.762 -0.258 0.000 1.365 195 H HN 0.219 nan 8.280 nan 0.000 0.594 196 V N -1.932 117.633 119.914 -0.582 0.000 2.867 196 V HA -0.255 3.877 4.120 0.020 0.000 0.260 196 V C 1.571 177.473 176.094 -0.321 0.000 1.099 196 V CA 1.157 63.151 62.300 -0.511 0.000 1.122 196 V CB -1.263 30.230 31.823 -0.550 0.000 0.708 196 V HN 0.291 nan 8.190 nan 0.000 0.490 197 Y N 1.254 121.428 120.300 -0.210 0.000 2.352 197 Y HA -0.035 4.527 4.550 0.019 0.000 0.292 197 Y C 3.066 178.863 175.900 -0.170 0.000 1.136 197 Y CA 1.030 58.936 58.100 -0.323 0.000 1.227 197 Y CB -0.846 37.156 38.460 -0.764 0.000 0.991 197 Y HN 0.392 nan 8.280 nan 0.000 0.545 198 S N 0.151 116.009 115.700 0.263 0.000 2.343 198 S HA -0.120 4.362 4.470 0.020 0.000 0.219 198 S C -0.415 174.294 174.600 0.181 0.000 1.033 198 S CA 1.451 59.841 58.200 0.317 0.000 1.014 198 S CB -1.145 62.283 63.200 0.381 0.000 0.915 198 S HN 0.180 nan 8.310 nan 0.000 0.435 199 P HA -0.086 nan 4.420 nan 0.000 0.216 199 P C 1.462 178.793 177.300 0.051 0.000 1.154 199 P CA 1.843 64.987 63.100 0.073 0.000 0.865 199 P CB -0.337 31.364 31.700 0.001 0.000 0.789 200 A N -0.970 121.861 122.820 0.020 0.000 1.972 200 A HA -0.136 4.196 4.320 0.020 0.000 0.219 200 A C 2.138 179.739 177.584 0.028 0.000 1.169 200 A CA 1.324 53.371 52.037 0.017 0.000 0.635 200 A CB -1.564 17.453 19.000 0.030 0.000 0.810 200 A HN 0.158 nan 8.150 nan 0.000 0.446 201 L N 0.302 121.548 121.223 0.039 0.000 2.395 201 L HA -0.000 4.351 4.340 0.020 0.000 0.218 201 L C 1.668 178.568 176.870 0.049 0.000 1.130 201 L CA 0.676 55.534 54.840 0.031 0.000 0.826 201 L CB -0.710 41.374 42.059 0.043 0.000 0.941 201 L HN 0.549 nan 8.230 nan 0.000 0.451 202 T N -4.457 110.138 114.554 0.068 0.000 2.770 202 T HA 0.081 4.443 4.350 0.020 0.000 0.281 202 T C 0.758 175.457 174.700 -0.002 0.000 0.981 202 T CA -0.627 61.513 62.100 0.067 0.000 0.955 202 T CB 1.104 70.033 68.868 0.103 0.000 1.060 202 T HN -0.036 nan 8.240 nan 0.000 0.531 203 D N -0.567 119.795 120.400 -0.062 0.000 2.183 203 D HA 0.145 4.797 4.640 0.020 0.000 0.205 203 D C -0.260 175.585 176.300 -0.758 0.000 0.962 203 D CA 1.073 54.852 54.000 -0.368 0.000 0.849 203 D CB 0.069 40.657 40.800 -0.353 0.000 0.978 203 D HN 0.441 nan 8.370 nan 0.000 0.488 204 F N 0.194 120.085 119.950 -0.098 0.000 2.557 204 F HA 0.324 4.863 4.527 0.019 0.000 0.316 204 F C -0.390 175.457 175.800 0.078 0.000 1.141 204 F CA -0.989 56.872 58.000 -0.232 0.000 0.922 204 F CB 2.157 41.086 39.000 -0.118 0.000 1.194 204 F HN -0.439 nan 8.300 nan 0.000 0.443 205 V N 5.376 125.606 119.914 0.526 0.000 2.357 205 V HA 0.483 4.615 4.120 0.020 0.000 0.284 205 V C -0.530 175.732 176.094 0.280 0.000 1.018 205 V CA -0.559 61.940 62.300 0.331 0.000 0.841 205 V CB 1.432 33.382 31.823 0.211 0.000 0.991 205 V HN 0.404 nan 8.190 nan 0.000 0.437 206 I N 5.961 126.640 120.570 0.181 0.000 2.389 206 I HA 0.525 4.707 4.170 0.020 0.000 0.288 206 I C -0.041 176.107 176.117 0.052 0.000 0.999 206 I CA -0.530 60.852 61.300 0.137 0.000 1.129 206 I CB 1.431 39.538 38.000 0.179 0.000 1.288 206 I HN 0.501 nan 8.210 nan 0.000 0.444 207 M N 5.039 124.630 119.600 -0.016 0.000 2.644 207 M HA 0.563 5.055 4.480 0.020 0.000 0.316 207 M C -0.595 175.642 176.300 -0.104 0.000 1.200 207 M CA -1.041 54.230 55.300 -0.048 0.000 0.944 207 M CB 2.809 35.386 32.600 -0.039 0.000 1.691 207 M HN 0.157 nan 8.290 nan 0.000 0.471 208 V N 1.094 120.957 119.914 -0.086 0.000 2.370 208 V HA 0.144 4.276 4.120 0.020 0.000 0.279 208 V C -0.359 175.682 176.094 -0.089 0.000 1.029 208 V CA -0.779 61.456 62.300 -0.109 0.000 0.870 208 V CB 1.194 32.957 31.823 -0.100 0.000 0.984 208 V HN 0.733 nan 8.190 nan 0.000 0.451 209 D N 4.819 125.150 120.400 -0.115 0.000 2.533 209 D HA 0.064 4.716 4.640 0.020 0.000 0.236 209 D C 0.982 177.252 176.300 -0.050 0.000 1.137 209 D CA 0.918 54.868 54.000 -0.083 0.000 0.867 209 D CB 0.626 41.365 40.800 -0.103 0.000 1.170 209 D HN 0.609 nan 8.370 nan 0.000 0.474 210 Q N 1.655 121.439 119.800 -0.027 0.000 2.411 210 Q HA -0.204 4.147 4.340 0.020 0.000 0.149 210 Q C 1.047 177.046 176.000 -0.002 0.000 0.722 210 Q CA 2.011 57.806 55.803 -0.014 0.000 1.279 210 Q CB -1.966 26.759 28.738 -0.021 0.000 1.189 210 Q HN 0.598 nan 8.270 nan 0.000 1.014 211 T N -0.115 114.435 114.554 -0.007 0.000 3.040 211 T HA 0.208 4.569 4.350 0.020 0.000 0.266 211 T C 0.105 174.810 174.700 0.008 0.000 1.005 211 T CA 0.775 62.875 62.100 -0.001 0.000 0.906 211 T CB 0.380 69.239 68.868 -0.016 0.000 1.082 211 T HN 0.437 nan 8.240 nan 0.000 0.531 212 S N 0.717 116.423 115.700 0.010 0.000 2.549 212 S HA 0.848 5.329 4.470 0.020 0.000 0.280 212 S C -1.538 173.089 174.600 0.045 0.000 1.109 212 S CA -0.871 57.340 58.200 0.018 0.000 0.905 212 S CB 2.711 65.909 63.200 -0.002 0.000 1.081 212 S HN 0.059 nan 8.310 nan 0.000 0.477 213 Q N 0.695 120.526 119.800 0.052 0.000 2.456 213 Q HA 0.688 5.040 4.340 0.020 0.000 0.284 213 Q C -1.290 174.702 176.000 -0.013 0.000 1.061 213 Q CA -0.399 55.468 55.803 0.108 0.000 0.799 213 Q CB 2.413 31.301 28.738 0.251 0.000 1.445 213 Q HN 0.830 nan 8.270 nan 0.000 0.411 214 M N 2.249 121.887 119.600 0.062 0.000 2.326 214 M HA 0.740 5.232 4.480 0.020 0.000 0.292 214 M C -1.636 174.697 176.300 0.056 0.000 1.081 214 M CA -0.650 54.554 55.300 -0.160 0.000 0.919 214 M CB 1.608 34.060 32.600 -0.247 0.000 1.634 214 M HN 0.689 nan 8.290 nan 0.000 0.451 215 F N 0.265 120.209 119.950 -0.009 0.000 2.688 215 F HA 0.529 5.068 4.527 0.019 0.000 0.308 215 F C -0.339 175.415 175.800 -0.077 0.000 1.117 215 F CA -1.153 56.843 58.000 -0.006 0.000 0.976 215 F CB 0.409 39.425 39.000 0.027 0.000 1.291 215 F HN 0.380 nan 8.300 nan 0.000 0.439 216 I N 0.315 120.952 120.570 0.112 0.000 2.235 216 I HA -0.002 4.180 4.170 0.020 0.000 0.241 216 I C 0.687 176.907 176.117 0.171 0.000 1.085 216 I CA 1.239 62.547 61.300 0.014 0.000 1.378 216 I CB -0.667 37.306 38.000 -0.044 0.000 1.076 216 I HN 0.634 nan 8.210 nan 0.000 0.415 217 T N 1.469 116.156 114.554 0.223 0.000 2.807 217 T HA 0.563 4.924 4.350 0.020 0.000 0.279 217 T C 0.294 175.078 174.700 0.140 0.000 0.993 217 T CA -0.501 61.708 62.100 0.181 0.000 0.970 217 T CB 2.063 70.980 68.868 0.082 0.000 0.950 217 T HN 0.332 nan 8.240 nan 0.000 0.441 218 G N 2.729 111.589 108.800 0.100 0.000 2.599 218 G HA2 0.360 4.332 3.960 0.020 0.000 0.264 218 G HA3 0.360 4.332 3.960 0.020 0.000 0.264 218 G C -1.587 173.145 174.900 -0.281 0.000 1.200 218 G CA -1.391 43.554 45.100 -0.257 0.000 0.896 218 G HN 0.399 nan 8.290 nan 0.000 0.536 219 P HA -0.092 nan 4.420 nan 0.000 0.216 219 P C 1.145 178.373 177.300 -0.120 0.000 1.150 219 P CA 1.138 64.100 63.100 -0.229 0.000 0.837 219 P CB 0.245 31.811 31.700 -0.224 0.000 0.786 220 D N -0.788 119.560 120.400 -0.086 0.000 2.092 220 D HA -0.113 4.539 4.640 0.020 0.000 0.193 220 D C 2.057 178.337 176.300 -0.032 0.000 0.994 220 D CA 1.123 55.097 54.000 -0.044 0.000 0.828 220 D CB -0.926 39.861 40.800 -0.021 0.000 0.963 220 D HN -0.006 nan 8.370 nan 0.000 0.450 221 V N 1.302 121.201 119.914 -0.025 0.000 2.358 221 V HA -0.193 3.939 4.120 0.020 0.000 0.246 221 V C 2.559 178.642 176.094 -0.019 0.000 1.047 221 V CA 0.967 63.261 62.300 -0.011 0.000 1.035 221 V CB -0.333 31.496 31.823 0.009 0.000 0.658 221 V HN 0.174 nan 8.190 nan 0.000 0.452 222 I N 0.175 120.723 120.570 -0.036 0.000 2.163 222 I HA -0.298 3.883 4.170 0.020 0.000 0.243 222 I C 2.591 178.688 176.117 -0.033 0.000 1.085 222 I CA 1.960 63.237 61.300 -0.037 0.000 1.347 222 I CB -0.388 37.575 38.000 -0.062 0.000 1.044 222 I HN 0.301 nan 8.210 nan 0.000 0.408 223 K N 1.154 121.531 120.400 -0.039 0.000 2.020 223 K HA -0.252 4.080 4.320 0.020 0.000 0.212 223 K C 2.150 178.738 176.600 -0.021 0.000 1.050 223 K CA 2.619 58.887 56.287 -0.031 0.000 0.929 223 K CB -0.824 31.656 32.500 -0.034 0.000 0.714 223 K HN 0.367 nan 8.250 nan 0.000 0.443 224 T N -1.520 113.024 114.554 -0.018 0.000 2.867 224 T HA -0.054 4.308 4.350 0.020 0.000 0.268 224 T C 1.804 176.499 174.700 -0.008 0.000 1.057 224 T CA 1.486 63.579 62.100 -0.011 0.000 1.136 224 T CB -0.316 68.547 68.868 -0.009 0.000 0.874 224 T HN 0.023 nan 8.240 nan 0.000 0.466 225 V N 1.928 121.838 119.914 -0.008 0.000 2.446 225 V HA 0.035 4.167 4.120 0.020 0.000 0.244 225 V C 3.014 179.104 176.094 -0.005 0.000 1.039 225 V CA 1.906 64.203 62.300 -0.004 0.000 1.045 225 V CB -0.426 31.397 31.823 0.000 0.000 0.681 225 V HN 0.837 nan 8.190 nan 0.000 0.459 226 T N -3.776 110.772 114.554 -0.009 0.000 2.990 226 T HA 0.337 4.699 4.350 0.020 0.000 0.250 226 T C 1.638 176.332 174.700 -0.010 0.000 1.041 226 T CA 1.073 63.168 62.100 -0.009 0.000 1.010 226 T CB 0.915 69.776 68.868 -0.010 0.000 1.003 226 T HN 0.863 nan 8.240 nan 0.000 0.499 227 G N 1.496 110.288 108.800 -0.013 0.000 2.205 227 G HA2 -0.257 3.715 3.960 0.020 0.000 0.261 227 G HA3 -0.257 3.715 3.960 0.020 0.000 0.261 227 G C -0.165 174.724 174.900 -0.018 0.000 0.980 227 G CA 0.228 45.320 45.100 -0.014 0.000 0.632 227 G HN 0.683 nan 8.290 nan 0.000 0.533 228 E N 1.003 121.191 120.200 -0.021 0.000 2.373 228 E HA 0.476 4.838 4.350 0.020 0.000 0.267 228 E C 0.022 176.601 176.600 -0.034 0.000 1.032 228 E CA 0.128 56.513 56.400 -0.025 0.000 0.889 228 E CB 0.649 30.333 29.700 -0.027 0.000 0.984 228 E HN 0.558 nan 8.360 nan 0.000 0.425 229 E N 1.619 121.799 120.200 -0.034 0.000 2.165 229 E HA 0.479 4.841 4.350 0.020 0.000 0.266 229 E C -1.392 175.180 176.600 -0.046 0.000 0.889 229 E CA -0.607 55.770 56.400 -0.039 0.000 0.756 229 E CB 2.331 32.013 29.700 -0.030 0.000 1.131 229 E HN 0.076 nan 8.360 nan 0.000 0.411 230 V N 2.532 122.409 119.914 -0.062 0.000 2.891 230 V HA 0.319 4.451 4.120 0.020 0.000 0.304 230 V C -0.354 175.688 176.094 -0.087 0.000 1.171 230 V CA -0.529 61.727 62.300 -0.072 0.000 0.943 230 V CB 2.399 34.171 31.823 -0.085 0.000 1.037 230 V HN 0.887 nan 8.190 nan 0.000 0.427 231 T N 3.565 118.075 114.554 -0.072 0.000 2.828 231 T HA 0.297 4.659 4.350 0.020 0.000 0.290 231 T C 1.319 175.956 174.700 -0.105 0.000 1.019 231 T CA -0.182 61.874 62.100 -0.073 0.000 1.031 231 T CB 0.930 69.773 68.868 -0.043 0.000 1.001 231 T HN 0.641 nan 8.240 nan 0.000 0.531 232 M N 0.120 119.661 119.600 -0.098 0.000 2.108 232 M HA -0.106 4.385 4.480 0.020 0.000 0.261 232 M C 2.426 178.737 176.300 0.017 0.000 1.066 232 M CA 2.007 57.255 55.300 -0.087 0.000 1.107 232 M CB -0.536 32.098 32.600 0.056 0.000 1.356 232 M HN 0.873 nan 8.290 nan 0.000 0.406 233 E N 0.903 121.113 120.200 0.018 0.000 2.058 233 E HA -0.202 4.160 4.350 0.020 0.000 0.194 233 E C 1.582 178.180 176.600 -0.004 0.000 0.997 233 E CA 1.808 58.221 56.400 0.021 0.000 0.801 233 E CB -0.069 29.636 29.700 0.008 0.000 0.746 233 E HN 0.497 nan 8.360 nan 0.000 0.450 234 E N -0.500 119.683 120.200 -0.027 0.000 2.072 234 E HA -0.150 4.212 4.350 0.020 0.000 0.191 234 E C 2.042 178.606 176.600 -0.062 0.000 0.985 234 E CA 0.998 57.377 56.400 -0.035 0.000 0.801 234 E CB -0.195 29.481 29.700 -0.040 0.000 0.750 234 E HN 0.209 nan 8.360 nan 0.000 0.452 235 L N -0.522 120.651 121.223 -0.084 0.000 2.017 235 L HA -0.040 4.312 4.340 0.020 0.000 0.208 235 L C 1.616 178.445 176.870 -0.069 0.000 1.073 235 L CA 2.241 57.017 54.840 -0.105 0.000 0.745 235 L CB -0.132 41.788 42.059 -0.231 0.000 0.894 235 L HN 0.135 nan 8.230 nan 0.000 0.432 236 G N -1.707 107.105 108.800 0.021 0.000 4.765 236 G HA2 0.363 4.335 3.960 0.020 0.000 0.276 236 G HA3 0.363 4.335 3.960 0.020 0.000 0.276 236 G C 0.481 175.427 174.900 0.077 0.000 0.986 236 G CA 0.132 45.279 45.100 0.078 0.000 0.755 236 G HN 0.632 nan 8.290 nan 0.000 0.391 237 G N -0.346 108.455 108.800 0.002 0.000 2.651 237 G HA2 0.463 4.435 3.960 0.020 0.000 0.260 237 G HA3 0.463 4.435 3.960 0.020 0.000 0.260 237 G C 1.359 176.264 174.900 0.010 0.000 1.216 237 G CA 0.389 45.508 45.100 0.032 0.000 0.913 237 G HN 0.531 nan 8.290 nan 0.000 0.535 238 A N -0.831 122.002 122.820 0.021 0.000 1.933 238 A HA -0.132 4.199 4.320 0.020 0.000 0.218 238 A C 2.029 179.599 177.584 -0.023 0.000 1.175 238 A CA 2.306 54.341 52.037 -0.003 0.000 0.628 238 A CB -0.844 18.125 19.000 -0.051 0.000 0.814 238 A HN 0.912 nan 8.150 nan 0.000 0.444 239 H N -0.500 118.524 119.070 -0.077 0.000 2.423 239 H HA -0.047 4.520 4.556 0.019 0.000 0.297 239 H C 2.023 177.303 175.328 -0.080 0.000 1.075 239 H CA 2.152 58.155 56.048 -0.074 0.000 1.342 239 H CB -0.231 29.491 29.762 -0.067 0.000 1.395 239 H HN 0.359 nan 8.280 nan 0.000 0.530 240 T N -0.103 114.348 114.554 -0.173 0.000 2.737 240 T HA -0.125 4.237 4.350 0.020 0.000 0.265 240 T C 1.452 175.955 174.700 -0.328 0.000 1.038 240 T CA 1.476 63.410 62.100 -0.276 0.000 1.144 240 T CB -0.224 68.455 68.868 -0.315 0.000 0.866 240 T HN 0.545 nan 8.240 nan 0.000 0.434 241 H N -0.314 118.678 119.070 -0.130 0.000 2.535 241 H HA 0.246 4.814 4.556 0.019 0.000 0.273 241 H C 2.019 177.203 175.328 -0.239 0.000 0.983 241 H CA 0.678 56.629 56.048 -0.161 0.000 1.238 241 H CB -0.136 29.553 29.762 -0.121 0.000 1.412 241 H HN 0.262 nan 8.280 nan 0.000 0.562 242 M N 0.536 120.054 119.600 -0.137 0.000 2.102 242 M HA 0.074 4.566 4.480 0.020 0.000 0.259 242 M C 2.257 178.463 176.300 -0.156 0.000 1.083 242 M CA 1.964 57.160 55.300 -0.174 0.000 1.141 242 M CB -0.386 32.129 32.600 -0.142 0.000 1.318 242 M HN 0.078 nan 8.290 nan 0.000 0.421 243 A N -0.924 121.765 122.820 -0.219 0.000 2.030 243 A HA 0.043 4.375 4.320 0.020 0.000 0.215 243 A C 2.039 179.668 177.584 0.075 0.000 1.164 243 A CA 1.039 53.030 52.037 -0.077 0.000 0.697 243 A CB -0.302 18.487 19.000 -0.353 0.000 0.827 243 A HN 0.561 nan 8.150 nan 0.000 0.457 244 K N -0.311 120.058 120.400 -0.052 0.000 2.172 244 K HA 0.003 4.335 4.320 0.020 0.000 0.203 244 K C 2.146 178.791 176.600 0.075 0.000 1.040 244 K CA 1.193 57.498 56.287 0.030 0.000 0.974 244 K CB -0.040 32.433 32.500 -0.044 0.000 0.857 244 K HN 0.491 nan 8.250 nan 0.000 0.464 245 S N -0.217 115.461 115.700 -0.036 0.000 2.524 245 S HA 0.102 4.584 4.470 0.020 0.000 0.216 245 S C 1.298 175.767 174.600 -0.219 0.000 0.987 245 S CA 0.437 58.625 58.200 -0.021 0.000 0.909 245 S CB 0.359 63.632 63.200 0.120 0.000 0.781 245 S HN 0.432 nan 8.310 nan 0.000 0.521 246 G N 0.601 108.993 108.800 -0.681 0.000 2.273 246 G HA2 -0.247 3.725 3.960 0.020 0.000 0.280 246 G HA3 -0.247 3.725 3.960 0.020 0.000 0.280 246 G C 0.453 174.986 174.900 -0.611 0.000 1.047 246 G CA 0.683 44.995 45.100 -1.313 0.000 0.869 246 G HN 0.569 nan 8.290 nan 0.000 0.502 247 T N -0.938 113.371 114.554 -0.407 0.000 2.999 247 T HA 0.547 4.909 4.350 0.020 0.000 0.247 247 T C 1.362 175.882 174.700 -0.301 0.000 1.012 247 T CA 1.043 62.968 62.100 -0.291 0.000 1.048 247 T CB 0.492 69.216 68.868 -0.241 0.000 1.020 247 T HN 1.338 nan 8.240 nan 0.000 0.478 248 A N 0.799 123.465 122.820 -0.256 0.000 2.301 248 A HA 0.550 4.882 4.320 0.020 0.000 0.312 248 A C 0.087 177.532 177.584 -0.232 0.000 1.182 248 A CA -0.349 51.593 52.037 -0.158 0.000 0.826 248 A CB 0.344 19.305 19.000 -0.066 0.000 1.134 248 A HN 0.437 nan 8.150 nan 0.000 0.501 249 H N -0.210 118.909 119.070 0.082 0.000 2.562 249 H HA 0.225 4.793 4.556 0.019 0.000 0.267 249 H C -0.944 174.452 175.328 0.113 0.000 0.959 249 H CA 1.289 57.437 56.048 0.167 0.000 1.204 249 H CB 0.311 30.301 29.762 0.379 0.000 1.430 249 H HN 0.632 nan 8.280 nan 0.000 0.545 250 Y N 0.084 120.325 120.300 -0.099 0.000 2.436 250 Y HA 0.520 5.081 4.550 0.019 0.000 0.327 250 Y C -1.659 174.101 175.900 -0.234 0.000 1.138 250 Y CA -1.780 56.108 58.100 -0.352 0.000 1.042 250 Y CB 1.146 38.982 38.460 -1.039 0.000 1.302 250 Y HN -0.051 nan 8.280 nan 0.000 0.439 251 A N 4.800 127.144 122.820 -0.794 0.000 2.412 251 A HA 0.812 5.144 4.320 0.020 0.000 0.334 251 A C -0.375 176.635 177.584 -0.957 0.000 1.419 251 A CA 0.010 51.673 52.037 -0.624 0.000 0.930 251 A CB -0.468 18.331 19.000 -0.335 0.000 1.149 251 A HN 1.081 nan 8.150 nan 0.000 0.515 252 A N 1.831 124.207 122.820 -0.740 0.000 2.371 252 A HA 0.510 4.841 4.320 0.020 0.000 0.257 252 A C 1.454 178.890 177.584 -0.247 0.000 1.089 252 A CA 0.244 51.989 52.037 -0.486 0.000 0.794 252 A CB 0.240 19.190 19.000 -0.084 0.000 1.029 252 A HN 1.726 nan 8.150 nan 0.000 0.488 253 S N 1.235 116.859 115.700 -0.128 0.000 2.489 253 S HA 0.374 4.855 4.470 0.020 0.000 0.228 253 S C 0.855 175.417 174.600 -0.064 0.000 0.995 253 S CA 0.715 58.867 58.200 -0.080 0.000 0.934 253 S CB -0.320 62.860 63.200 -0.033 0.000 0.771 253 S HN 1.875 nan 8.310 nan 0.000 0.522 254 G N -0.243 108.515 108.800 -0.070 0.000 2.554 254 G HA2 0.417 4.389 3.960 0.020 0.000 0.306 254 G HA3 0.417 4.389 3.960 0.020 0.000 0.306 254 G C -0.299 174.507 174.900 -0.157 0.000 1.320 254 G CA -0.445 44.604 45.100 -0.084 0.000 0.800 254 G HN 0.044 nan 8.290 nan 0.000 0.481 255 E N -0.270 119.812 120.200 -0.197 0.000 2.051 255 E HA -0.167 4.194 4.350 0.020 0.000 0.192 255 E C 2.357 178.553 176.600 -0.674 0.000 0.991 255 E CA 1.191 57.327 56.400 -0.440 0.000 0.799 255 E CB 0.041 29.583 29.700 -0.265 0.000 0.748 255 E HN 0.388 nan 8.360 nan 0.000 0.449 256 Q N 0.739 120.406 119.800 -0.222 0.000 2.079 256 Q HA -0.167 4.185 4.340 0.020 0.000 0.200 256 Q C 1.823 177.829 176.000 0.010 0.000 0.974 256 Q CA 1.214 57.023 55.803 0.010 0.000 0.840 256 Q CB -0.394 28.414 28.738 0.117 0.000 0.898 256 Q HN 0.270 nan 8.270 nan 0.000 0.430 257 D N 0.602 120.997 120.400 -0.008 0.000 2.133 257 D HA -0.146 4.506 4.640 0.020 0.000 0.195 257 D C 1.747 178.125 176.300 0.130 0.000 0.997 257 D CA 1.632 55.680 54.000 0.080 0.000 0.840 257 D CB -0.001 40.856 40.800 0.094 0.000 0.947 257 D HN 0.226 nan 8.370 nan 0.000 0.452 258 A N -0.562 122.251 122.820 -0.012 0.000 1.877 258 A HA -0.103 4.229 4.320 0.020 0.000 0.216 258 A C 2.271 179.908 177.584 0.087 0.000 1.186 258 A CA 1.213 53.266 52.037 0.026 0.000 0.620 258 A CB -1.195 17.689 19.000 -0.192 0.000 0.822 258 A HN 0.405 nan 8.150 nan 0.000 0.443 259 F N 0.300 120.308 119.950 0.097 0.000 2.134 259 F HA -0.221 4.318 4.527 0.020 0.000 0.299 259 F C 2.192 178.021 175.800 0.049 0.000 1.097 259 F CA 0.842 58.875 58.000 0.055 0.000 1.264 259 F CB -0.356 38.661 39.000 0.029 0.000 1.001 259 F HN 0.173 nan 8.300 nan 0.000 0.479 260 D N -0.458 120.078 120.400 0.227 0.000 2.123 260 D HA -0.229 4.423 4.640 0.020 0.000 0.196 260 D C 1.813 178.150 176.300 0.061 0.000 0.992 260 D CA 1.285 55.361 54.000 0.126 0.000 0.833 260 D CB -0.623 40.242 40.800 0.110 0.000 0.954 260 D HN 0.313 nan 8.370 nan 0.000 0.455 261 Y N 1.096 121.351 120.300 -0.075 0.000 2.163 261 Y HA -0.187 4.375 4.550 0.019 0.000 0.288 261 Y C 2.304 178.117 175.900 -0.144 0.000 1.136 261 Y CA 1.419 59.380 58.100 -0.233 0.000 1.147 261 Y CB -0.318 37.833 38.460 -0.515 0.000 0.987 261 Y HN -0.092 nan 8.280 nan 0.000 0.509 262 V N 0.855 120.843 119.914 0.123 0.000 2.343 262 V HA -0.276 3.856 4.120 0.020 0.000 0.247 262 V C 2.203 178.259 176.094 -0.063 0.000 1.051 262 V CA 2.231 64.556 62.300 0.041 0.000 1.036 262 V CB -0.525 31.371 31.823 0.121 0.000 0.654 262 V HN 0.435 nan 8.190 nan 0.000 0.451 263 R N -0.375 120.107 120.500 -0.031 0.000 2.091 263 R HA -0.131 4.221 4.340 0.020 0.000 0.238 263 R C 2.428 178.649 176.300 -0.131 0.000 1.136 263 R CA 1.781 57.842 56.100 -0.065 0.000 0.959 263 R CB -0.533 29.750 30.300 -0.028 0.000 0.856 263 R HN 0.551 nan 8.270 nan 0.000 0.437 264 E N 1.017 121.116 120.200 -0.168 0.000 2.058 264 E HA -0.193 4.168 4.350 0.020 0.000 0.194 264 E C 2.027 178.508 176.600 -0.199 0.000 0.997 264 E CA 0.921 57.201 56.400 -0.201 0.000 0.801 264 E CB -0.340 29.218 29.700 -0.238 0.000 0.746 264 E HN 0.129 nan 8.360 nan 0.000 0.450 265 L N 1.004 122.031 121.223 -0.327 0.000 1.989 265 L HA -0.166 4.186 4.340 0.020 0.000 0.211 265 L C 2.371 179.067 176.870 -0.291 0.000 1.071 265 L CA 1.517 56.143 54.840 -0.357 0.000 0.749 265 L CB -0.759 40.990 42.059 -0.517 0.000 0.890 265 L HN 0.094 nan 8.230 nan 0.000 0.431 266 L N -0.432 120.649 121.223 -0.237 0.000 2.129 266 L HA -0.252 4.100 4.340 0.020 0.000 0.212 266 L C 2.655 179.398 176.870 -0.213 0.000 1.087 266 L CA 1.572 56.291 54.840 -0.202 0.000 0.757 266 L CB -0.853 41.123 42.059 -0.139 0.000 0.896 266 L HN 0.586 nan 8.230 nan 0.000 0.434 267 S N -1.358 114.195 115.700 -0.244 0.000 2.447 267 S HA -0.175 4.306 4.470 0.020 0.000 0.233 267 S C 1.760 176.084 174.600 -0.460 0.000 1.006 267 S CA 0.713 58.727 58.200 -0.310 0.000 0.957 267 S CB -0.481 62.518 63.200 -0.334 0.000 0.773 267 S HN 0.435 nan 8.310 nan 0.000 0.507 268 Y N 1.361 121.456 120.300 -0.342 0.000 2.490 268 Y HA 0.454 5.015 4.550 0.020 0.000 0.285 268 Y C 0.995 176.664 175.900 -0.385 0.000 1.117 268 Y CA -0.131 57.719 58.100 -0.417 0.000 1.262 268 Y CB -0.012 38.040 38.460 -0.681 0.000 1.043 268 Y HN 0.211 nan 8.280 nan 0.000 0.553 269 L N 2.112 123.194 121.223 -0.235 0.000 2.344 269 L HA 0.372 4.724 4.340 0.020 0.000 0.272 269 L C -2.159 174.623 176.870 -0.145 0.000 1.035 269 L CA -2.305 52.408 54.840 -0.211 0.000 0.807 269 L CB 1.132 43.010 42.059 -0.302 0.000 1.237 269 L HN -0.190 nan 8.230 nan 0.000 0.442 270 P HA 0.186 nan 4.420 nan 0.000 0.277 270 P C -2.355 174.900 177.300 -0.075 0.000 1.271 270 P CA -1.481 61.595 63.100 -0.041 0.000 0.795 270 P CB 0.143 31.867 31.700 0.040 0.000 1.101 271 P HA -0.056 nan 4.420 nan 0.000 0.226 271 P C -0.175 177.119 177.300 -0.011 0.000 1.153 271 P CA 1.338 64.414 63.100 -0.041 0.000 0.777 271 P CB -0.120 31.572 31.700 -0.015 0.000 0.794 272 N N -2.151 116.589 118.700 0.066 0.000 3.185 272 N HA 0.022 4.773 4.740 0.020 0.000 0.238 272 N C 0.108 175.783 175.510 0.275 0.000 1.451 272 N CA -0.811 52.347 53.050 0.180 0.000 0.888 272 N CB -0.718 37.835 38.487 0.110 0.000 1.413 272 N HN -0.344 nan 8.380 nan 0.000 0.511 273 N N -0.981 117.878 118.700 0.264 0.000 2.609 273 N HA -0.091 4.661 4.740 0.020 0.000 0.190 273 N C -0.064 175.485 175.510 0.065 0.000 1.157 273 N CA 1.036 54.163 53.050 0.128 0.000 0.918 273 N CB -0.425 38.037 38.487 -0.041 0.000 0.978 273 N HN 0.616 nan 8.380 nan 0.000 0.448 274 S N -2.842 112.899 115.700 0.069 0.000 2.663 274 S HA 0.274 4.755 4.470 0.020 0.000 0.243 274 S C -0.075 174.547 174.600 0.037 0.000 1.009 274 S CA -0.643 57.580 58.200 0.038 0.000 0.988 274 S CB -0.063 63.154 63.200 0.029 0.000 0.896 274 S HN 0.083 nan 8.310 nan 0.000 0.502 275 T N 2.439 117.024 114.554 0.052 0.000 2.876 275 T HA 0.448 4.809 4.350 0.020 0.000 0.289 275 T C -1.298 173.427 174.700 0.042 0.000 1.014 275 T CA -0.676 61.447 62.100 0.040 0.000 0.986 275 T CB 1.470 70.360 68.868 0.036 0.000 1.021 275 T HN 0.087 nan 8.240 nan 0.000 0.458 276 D N 2.140 122.557 120.400 0.027 0.000 2.443 276 D HA 0.376 5.027 4.640 0.020 0.000 0.239 276 D C 0.428 176.739 176.300 0.018 0.000 1.136 276 D CA -0.023 53.991 54.000 0.024 0.000 0.879 276 D CB 0.582 41.391 40.800 0.015 0.000 1.195 276 D HN 0.721 nan 8.370 nan 0.000 0.443 277 A N 3.940 126.773 122.820 0.021 0.000 2.540 277 A HA 0.243 4.574 4.320 0.020 0.000 0.239 277 A C -1.919 175.644 177.584 -0.036 0.000 1.061 277 A CA -0.848 51.185 52.037 -0.007 0.000 0.758 277 A CB -0.349 18.655 19.000 0.007 0.000 0.991 277 A HN 0.372 nan 8.150 nan 0.000 0.502 278 P HA 0.212 nan 4.420 nan 0.000 0.268 278 P C -0.549 176.671 177.300 -0.134 0.000 1.205 278 P CA 0.178 63.232 63.100 -0.076 0.000 0.771 278 P CB 0.673 32.325 31.700 -0.079 0.000 0.858 279 R N 1.824 122.281 120.500 -0.072 0.000 2.732 279 R HA 0.502 4.853 4.340 0.020 0.000 0.278 279 R C 0.041 176.371 176.300 0.049 0.000 0.976 279 R CA -0.728 55.322 56.100 -0.083 0.000 0.963 279 R CB 1.448 31.745 30.300 -0.005 0.000 1.150 279 R HN 0.505 nan 8.270 nan 0.000 0.478 280 Y N 0.226 120.519 120.300 -0.011 0.000 2.480 280 Y HA 0.184 4.745 4.550 0.019 0.000 0.323 280 Y C 0.745 176.646 175.900 0.001 0.000 1.267 280 Y CA -1.111 56.981 58.100 -0.013 0.000 1.336 280 Y CB 0.941 39.391 38.460 -0.017 0.000 1.361 280 Y HN 0.270 nan 8.280 nan 0.000 0.518 281 Q N 1.230 121.138 119.800 0.179 0.000 2.289 281 Q HA 0.271 4.623 4.340 0.020 0.000 0.273 281 Q C -0.648 175.403 176.000 0.085 0.000 1.029 281 Q CA -0.552 55.307 55.803 0.094 0.000 0.896 281 Q CB 0.832 29.600 28.738 0.050 0.000 1.182 281 Q HN 0.682 nan 8.270 nan 0.000 0.385 282 A N 2.960 125.818 122.820 0.063 0.000 2.407 282 A HA 0.523 4.854 4.320 0.020 0.000 0.248 282 A C -0.117 177.491 177.584 0.039 0.000 1.082 282 A CA 0.140 52.209 52.037 0.052 0.000 0.785 282 A CB 0.486 19.510 19.000 0.040 0.000 1.020 282 A HN 0.868 nan 8.150 nan 0.000 0.489 283 A N 0.957 123.799 122.820 0.037 0.000 2.346 283 A HA 0.584 4.916 4.320 0.020 0.000 0.252 283 A C 0.743 178.337 177.584 0.017 0.000 1.089 283 A CA 0.231 52.283 52.037 0.026 0.000 0.797 283 A CB -0.074 18.942 19.000 0.027 0.000 1.047 283 A HN 2.135 nan 8.150 nan 0.000 0.494 284 A N 1.609 124.436 122.820 0.011 0.000 2.327 284 A HA 0.635 4.967 4.320 0.020 0.000 0.283 284 A C -2.083 175.502 177.584 0.000 0.000 1.127 284 A CA -1.285 50.755 52.037 0.005 0.000 0.810 284 A CB -0.706 18.296 19.000 0.004 0.000 1.066 284 A HN 0.704 nan 8.150 nan 0.000 0.492 285 P HA 0.301 nan 4.420 nan 0.000 0.269 285 P C -0.229 177.064 177.300 -0.012 0.000 1.209 285 P CA 0.147 63.239 63.100 -0.013 0.000 0.776 285 P CB 0.519 32.208 31.700 -0.018 0.000 0.876 286 T N 0.569 115.113 114.554 -0.017 0.000 3.416 286 T HA 0.547 4.909 4.350 0.020 0.000 0.245 286 T C 0.447 175.134 174.700 -0.020 0.000 1.081 286 T CA -0.052 62.039 62.100 -0.015 0.000 1.190 286 T CB -0.034 68.827 68.868 -0.012 0.000 1.068 286 T HN 0.835 nan 8.240 nan 0.000 0.580 287 G N 3.039 111.826 108.800 -0.023 0.000 2.499 287 G HA2 -0.127 3.845 3.960 0.020 0.000 0.232 287 G HA3 -0.127 3.845 3.960 0.020 0.000 0.232 287 G C -2.668 172.210 174.900 -0.038 0.000 1.251 287 G CA -1.150 43.935 45.100 -0.025 0.000 0.917 287 G HN 0.489 nan 8.290 nan 0.000 0.580 288 P HA 0.407 nan 4.420 nan 0.000 0.271 288 P C 1.276 178.526 177.300 -0.083 0.000 1.216 288 P CA -0.280 62.789 63.100 -0.051 0.000 0.776 288 P CB 0.673 32.353 31.700 -0.033 0.000 0.881 289 I N 1.875 122.370 120.570 -0.125 0.000 2.248 289 I HA -0.346 3.835 4.170 0.020 0.000 0.248 289 I C 1.328 177.292 176.117 -0.256 0.000 1.107 289 I CA 1.856 63.032 61.300 -0.208 0.000 1.373 289 I CB 0.066 37.893 38.000 -0.287 0.000 1.055 289 I HN 0.356 nan 8.210 nan 0.000 0.418 290 E N 0.523 120.597 120.200 -0.210 0.000 2.347 290 E HA -0.158 4.204 4.350 0.020 0.000 0.196 290 E C 1.588 178.153 176.600 -0.058 0.000 1.008 290 E CA 0.790 57.117 56.400 -0.121 0.000 0.852 290 E CB -0.155 29.535 29.700 -0.016 0.000 0.783 290 E HN 0.541 nan 8.360 nan 0.000 0.505 291 E N 0.170 120.337 120.200 -0.054 0.000 2.479 291 E HA 0.051 4.413 4.350 0.020 0.000 0.193 291 E C 0.125 176.706 176.600 -0.032 0.000 1.049 291 E CA 0.226 56.607 56.400 -0.032 0.000 0.870 291 E CB 0.040 29.726 29.700 -0.023 0.000 0.944 291 E HN 0.286 nan 8.360 nan 0.000 0.492 292 N N 0.298 118.970 118.700 -0.047 0.000 2.338 292 N HA 0.181 4.933 4.740 0.020 0.000 0.251 292 N C -0.653 174.840 175.510 -0.028 0.000 1.199 292 N CA -0.057 52.972 53.050 -0.035 0.000 0.879 292 N CB 0.708 39.171 38.487 -0.039 0.000 1.159 292 N HN -0.065 nan 8.380 nan 0.000 0.514 293 L N 1.446 122.653 121.223 -0.026 0.000 2.260 293 L HA 0.324 4.676 4.340 0.020 0.000 0.289 293 L C 0.939 177.810 176.870 0.002 0.000 1.057 293 L CA -0.585 54.249 54.840 -0.009 0.000 0.811 293 L CB 0.675 42.735 42.059 0.001 0.000 1.184 293 L HN 0.210 nan 8.230 nan 0.000 0.429 294 T N -2.133 112.426 114.554 0.009 0.000 2.788 294 T HA 0.084 4.446 4.350 0.020 0.000 0.287 294 T C 0.824 175.530 174.700 0.010 0.000 1.007 294 T CA -0.720 61.387 62.100 0.012 0.000 1.005 294 T CB 1.163 70.042 68.868 0.018 0.000 1.012 294 T HN 0.470 nan 8.240 nan 0.000 0.530 295 D N 0.007 120.413 120.400 0.009 0.000 2.123 295 D HA -0.118 4.534 4.640 0.020 0.000 0.196 295 D C 1.878 178.183 176.300 0.007 0.000 0.992 295 D CA 1.686 55.690 54.000 0.007 0.000 0.833 295 D CB -0.278 40.527 40.800 0.009 0.000 0.954 295 D HN 0.908 nan 8.370 nan 0.000 0.455 296 E N 0.317 120.526 120.200 0.015 0.000 2.106 296 E HA -0.164 4.197 4.350 0.020 0.000 0.192 296 E C 1.256 177.866 176.600 0.017 0.000 0.984 296 E CA 1.102 57.514 56.400 0.020 0.000 0.806 296 E CB 0.192 29.910 29.700 0.031 0.000 0.750 296 E HN 0.113 nan 8.360 nan 0.000 0.458 297 D N 0.581 120.991 120.400 0.018 0.000 2.117 297 D HA -0.148 4.504 4.640 0.020 0.000 0.198 297 D C 2.086 178.377 176.300 -0.016 0.000 0.982 297 D CA 0.883 54.892 54.000 0.015 0.000 0.828 297 D CB -0.183 40.635 40.800 0.029 0.000 0.967 297 D HN 0.289 nan 8.370 nan 0.000 0.464 298 L N 0.884 122.099 121.223 -0.014 0.000 2.201 298 L HA -0.125 4.227 4.340 0.020 0.000 0.212 298 L C 2.174 179.010 176.870 -0.058 0.000 1.105 298 L CA 0.865 55.685 54.840 -0.033 0.000 0.775 298 L CB -0.342 41.706 42.059 -0.017 0.000 0.913 298 L HN -0.003 nan 8.230 nan 0.000 0.440 299 E N -0.147 120.029 120.200 -0.041 0.000 2.209 299 E HA -0.230 4.131 4.350 0.020 0.000 0.196 299 E C 2.013 178.565 176.600 -0.080 0.000 0.993 299 E CA 0.739 57.113 56.400 -0.043 0.000 0.819 299 E CB -0.022 29.671 29.700 -0.013 0.000 0.745 299 E HN 0.266 nan 8.360 nan 0.000 0.477 300 L N 1.268 122.421 121.223 -0.117 0.000 2.201 300 L HA -0.147 4.205 4.340 0.020 0.000 0.212 300 L C 1.580 178.222 176.870 -0.381 0.000 1.105 300 L CA 1.568 56.274 54.840 -0.223 0.000 0.775 300 L CB -0.612 41.293 42.059 -0.256 0.000 0.913 300 L HN 0.038 nan 8.230 nan 0.000 0.440 301 D N -0.866 119.351 120.400 -0.304 0.000 2.182 301 D HA -0.130 4.522 4.640 0.020 0.000 0.201 301 D C 1.833 178.002 176.300 -0.218 0.000 0.986 301 D CA 1.791 55.611 54.000 -0.300 0.000 0.847 301 D CB 0.074 40.753 40.800 -0.201 0.000 0.942 301 D HN 0.427 nan 8.370 nan 0.000 0.467 302 T N -2.216 112.246 114.554 -0.153 0.000 3.054 302 T HA 0.197 4.558 4.350 0.020 0.000 0.255 302 T C 1.828 176.473 174.700 -0.092 0.000 1.035 302 T CA -0.288 61.751 62.100 -0.102 0.000 0.941 302 T CB -0.038 68.791 68.868 -0.066 0.000 1.026 302 T HN 0.032 nan 8.240 nan 0.000 0.533 303 L N 0.763 121.915 121.223 -0.119 0.000 2.056 303 L HA 0.213 4.565 4.340 0.020 0.000 0.207 303 L C 0.432 177.204 176.870 -0.163 0.000 1.078 303 L CA 0.953 55.730 54.840 -0.104 0.000 0.749 303 L CB -0.096 41.915 42.059 -0.080 0.000 0.901 303 L HN 0.227 nan 8.230 nan 0.000 0.433 304 I N 1.446 121.912 120.570 -0.175 0.000 2.533 304 I HA 0.131 4.312 4.170 0.020 0.000 0.284 304 I C -1.829 174.241 176.117 -0.078 0.000 1.109 304 I CA -1.742 59.428 61.300 -0.217 0.000 1.412 304 I CB -0.226 37.723 38.000 -0.086 0.000 1.396 304 I HN 0.028 nan 8.210 nan 0.000 0.543 305 P HA 0.099 nan 4.420 nan 0.000 0.270 305 P C 0.406 177.726 177.300 0.033 0.000 1.223 305 P CA -0.226 62.894 63.100 0.033 0.000 0.785 305 P CB 0.870 32.623 31.700 0.088 0.000 0.923 306 D N -0.760 119.658 120.400 0.029 0.000 2.097 306 D HA -0.091 4.561 4.640 0.020 0.000 0.195 306 D C 0.796 177.122 176.300 0.043 0.000 0.989 306 D CA 1.314 55.331 54.000 0.030 0.000 0.827 306 D CB -0.479 40.335 40.800 0.024 0.000 0.966 306 D HN 0.300 nan 8.370 nan 0.000 0.456 307 S N 1.353 117.082 115.700 0.049 0.000 2.510 307 S HA 0.095 4.577 4.470 0.020 0.000 0.279 307 S C -1.635 173.007 174.600 0.070 0.000 1.284 307 S CA -1.249 56.984 58.200 0.056 0.000 1.059 307 S CB 1.349 64.579 63.200 0.051 0.000 0.901 307 S HN -0.090 nan 8.310 nan 0.000 0.491 308 P HA 0.057 nan 4.420 nan 0.000 0.233 308 P C 0.192 177.542 177.300 0.083 0.000 1.167 308 P CA 0.592 63.742 63.100 0.083 0.000 0.770 308 P CB 0.074 31.828 31.700 0.090 0.000 0.837 309 N N -0.692 118.052 118.700 0.074 0.000 2.236 309 N HA 0.014 4.766 4.740 0.020 0.000 0.196 309 N C 0.776 176.318 175.510 0.055 0.000 1.114 309 N CA 0.077 53.164 53.050 0.061 0.000 0.859 309 N CB 0.247 38.767 38.487 0.055 0.000 0.982 309 N HN 0.353 nan 8.380 nan 0.000 0.493 310 Q N 2.435 122.279 119.800 0.073 0.000 2.296 310 Q HA 0.202 4.554 4.340 0.020 0.000 0.262 310 Q C -2.458 173.601 176.000 0.098 0.000 0.981 310 Q CA -1.490 54.359 55.803 0.077 0.000 0.905 310 Q CB 0.945 29.733 28.738 0.083 0.000 1.186 310 Q HN -0.022 nan 8.270 nan 0.000 0.399 311 P HA 0.117 nan 4.420 nan 0.000 0.274 311 P C -1.634 175.700 177.300 0.056 0.000 1.237 311 P CA 0.086 63.163 63.100 -0.038 0.000 0.793 311 P CB 0.262 31.929 31.700 -0.054 0.000 0.977 312 Y N -2.281 118.027 120.300 0.013 0.000 2.562 312 Y HA 0.537 5.097 4.550 0.016 0.000 0.345 312 Y C -0.739 175.173 175.900 0.019 0.000 1.045 312 Y CA -1.675 56.439 58.100 0.023 0.000 1.028 312 Y CB 0.643 39.123 38.460 0.032 0.000 1.297 312 Y HN 0.116 nan 8.280 nan 0.000 0.463 313 D N 2.791 123.261 120.400 0.115 0.000 2.346 313 D HA 0.020 4.672 4.640 0.020 0.000 0.260 313 D C 0.848 177.244 176.300 0.160 0.000 1.252 313 D CA 0.058 54.111 54.000 0.089 0.000 0.895 313 D CB 1.286 42.174 40.800 0.146 0.000 1.097 313 D HN 0.813 nan 8.370 nan 0.000 0.489 314 M N 4.655 124.249 119.600 -0.009 0.000 2.267 314 M HA -0.177 4.314 4.480 0.020 0.000 0.263 314 M C 1.465 177.720 176.300 -0.075 0.000 1.063 314 M CA 1.536 56.828 55.300 -0.014 0.000 1.090 314 M CB -0.364 32.129 32.600 -0.178 0.000 1.392 314 M HN 0.480 nan 8.290 nan 0.000 0.422 315 H N -0.418 118.643 119.070 -0.015 0.000 2.460 315 H HA -0.127 4.440 4.556 0.018 0.000 0.297 315 H C 1.741 177.067 175.328 -0.004 0.000 1.103 315 H CA 1.527 57.552 56.048 -0.039 0.000 1.292 315 H CB -0.134 29.638 29.762 0.016 0.000 1.376 315 H HN 0.436 nan 8.280 nan 0.000 0.531 316 E N 0.579 120.875 120.200 0.161 0.000 2.110 316 E HA -0.088 4.274 4.350 0.020 0.000 0.193 316 E C 2.549 179.211 176.600 0.103 0.000 0.988 316 E CA 0.408 56.886 56.400 0.130 0.000 0.804 316 E CB -0.170 29.618 29.700 0.147 0.000 0.745 316 E HN 0.274 nan 8.360 nan 0.000 0.458 317 V N 1.437 121.414 119.914 0.104 0.000 2.283 317 V HA -0.193 3.939 4.120 0.020 0.000 0.243 317 V C 2.461 178.571 176.094 0.027 0.000 1.039 317 V CA 1.181 63.545 62.300 0.107 0.000 1.016 317 V CB -0.486 31.396 31.823 0.098 0.000 0.650 317 V HN 0.153 nan 8.190 nan 0.000 0.449 318 I N 0.165 120.684 120.570 -0.085 0.000 2.087 318 I HA -0.355 3.827 4.170 0.020 0.000 0.240 318 I C 2.645 178.697 176.117 -0.109 0.000 1.054 318 I CA 2.283 63.460 61.300 -0.206 0.000 1.311 318 I CB -0.825 36.862 38.000 -0.521 0.000 1.024 318 I HN 0.306 nan 8.210 nan 0.000 0.402 319 T N 0.410 114.938 114.554 -0.043 0.000 2.699 319 T HA -0.191 4.171 4.350 0.020 0.000 0.268 319 T C 1.908 176.642 174.700 0.056 0.000 1.036 319 T CA 1.465 63.587 62.100 0.038 0.000 1.147 319 T CB -0.198 68.718 68.868 0.079 0.000 0.862 319 T HN 0.316 nan 8.240 nan 0.000 0.446 320 R N 0.241 120.775 120.500 0.057 0.000 2.236 320 R HA 0.159 4.511 4.340 0.020 0.000 0.208 320 R C 2.198 178.542 176.300 0.072 0.000 1.036 320 R CA 0.609 56.748 56.100 0.066 0.000 1.001 320 R CB -0.196 30.145 30.300 0.069 0.000 0.896 320 R HN 0.391 nan 8.270 nan 0.000 0.464 321 L N 0.475 121.737 121.223 0.066 0.000 2.209 321 L HA 0.073 4.424 4.340 0.020 0.000 0.207 321 L C 0.937 177.855 176.870 0.080 0.000 1.094 321 L CA 0.377 55.263 54.840 0.077 0.000 0.790 321 L CB -0.097 42.004 42.059 0.070 0.000 0.932 321 L HN 0.046 nan 8.230 nan 0.000 0.447 322 L N 0.125 121.394 121.223 0.076 0.000 2.418 322 L HA 0.102 4.453 4.340 0.020 0.000 0.265 322 L C 0.978 177.919 176.870 0.117 0.000 1.143 322 L CA -0.521 54.385 54.840 0.109 0.000 0.809 322 L CB 0.761 42.899 42.059 0.132 0.000 1.124 322 L HN 0.015 nan 8.230 nan 0.000 0.456 323 D N 0.158 120.637 120.400 0.133 0.000 2.117 323 D HA -0.104 4.547 4.640 0.020 0.000 0.197 323 D C 0.566 176.941 176.300 0.124 0.000 0.987 323 D CA 1.449 55.523 54.000 0.124 0.000 0.829 323 D CB 0.380 41.263 40.800 0.138 0.000 0.961 323 D HN 0.547 nan 8.370 nan 0.000 0.460 324 D N -0.716 119.774 120.400 0.151 0.000 3.322 324 D HA 0.129 4.781 4.640 0.020 0.000 0.154 324 D C -0.062 176.341 176.300 0.170 0.000 1.217 324 D CA -0.390 53.696 54.000 0.144 0.000 1.523 324 D CB 0.549 41.435 40.800 0.143 0.000 1.353 324 D HN -0.061 nan 8.370 nan 0.000 0.208 325 E N 0.232 120.549 120.200 0.194 0.000 2.349 325 E HA 0.320 4.682 4.350 0.020 0.000 0.262 325 E C -0.824 175.965 176.600 0.315 0.000 1.088 325 E CA -0.365 56.166 56.400 0.218 0.000 0.899 325 E CB 1.282 31.086 29.700 0.174 0.000 1.044 325 E HN 0.093 nan 8.360 nan 0.000 0.420 326 F N 2.234 122.252 119.950 0.114 0.000 2.411 326 F HA 0.295 4.835 4.527 0.022 0.000 0.352 326 F C -1.023 174.819 175.800 0.070 0.000 1.123 326 F CA -1.318 56.734 58.000 0.087 0.000 1.044 326 F CB 0.682 39.739 39.000 0.095 0.000 1.135 326 F HN 0.236 nan 8.300 nan 0.000 0.461 327 L N 6.616 127.598 121.223 -0.401 0.000 2.302 327 L HA 0.325 4.677 4.340 0.020 0.000 0.285 327 L C -0.047 176.328 176.870 -0.825 0.000 1.090 327 L CA 0.069 54.632 54.840 -0.462 0.000 0.866 327 L CB 0.085 41.970 42.059 -0.290 0.000 1.244 327 L HN 0.690 nan 8.230 nan 0.000 0.435 328 E N 4.088 123.818 120.200 -0.784 0.000 2.338 328 E HA 0.234 4.596 4.350 0.020 0.000 0.272 328 E C -0.750 175.766 176.600 -0.140 0.000 1.029 328 E CA -0.457 55.554 56.400 -0.648 0.000 0.872 328 E CB 0.758 30.308 29.700 -0.250 0.000 1.015 328 E HN 0.472 nan 8.360 nan 0.000 0.417 329 I N 3.977 124.469 120.570 -0.130 0.000 2.412 329 I HA 0.058 4.240 4.170 0.020 0.000 0.296 329 I C 0.296 176.482 176.117 0.116 0.000 0.987 329 I CA -0.094 61.272 61.300 0.109 0.000 1.180 329 I CB 1.451 39.530 38.000 0.133 0.000 1.340 329 I HN 0.863 nan 8.210 nan 0.000 0.455 330 Q N 3.049 122.959 119.800 0.183 0.000 2.453 330 Q HA -0.265 4.086 4.340 0.020 0.000 0.294 330 Q C 1.342 177.410 176.000 0.113 0.000 1.295 330 Q CA 0.626 56.504 55.803 0.125 0.000 0.853 330 Q CB -0.965 27.863 28.738 0.151 0.000 1.193 330 Q HN 0.869 nan 8.270 nan 0.000 0.461 331 A N -0.329 122.551 122.820 0.101 0.000 1.948 331 A HA -0.111 4.221 4.320 0.020 0.000 0.220 331 A C 1.830 179.451 177.584 0.061 0.000 1.177 331 A CA 1.822 53.916 52.037 0.094 0.000 0.636 331 A CB -0.219 18.846 19.000 0.108 0.000 0.815 331 A HN 0.654 nan 8.150 nan 0.000 0.449 332 G N -3.147 105.681 108.800 0.048 0.000 3.502 332 G HA2 0.384 4.356 3.960 0.020 0.000 0.267 332 G HA3 0.384 4.356 3.960 0.020 0.000 0.267 332 G C -0.213 174.721 174.900 0.057 0.000 1.090 332 G CA -0.084 45.028 45.100 0.020 0.000 0.795 332 G HN 0.355 nan 8.290 nan 0.000 0.535 333 Y N 0.726 120.984 120.300 -0.070 0.000 2.393 333 Y HA 0.491 5.053 4.550 0.021 0.000 0.341 333 Y C 0.371 176.248 175.900 -0.040 0.000 0.988 333 Y CA -1.208 56.853 58.100 -0.065 0.000 1.078 333 Y CB 1.970 40.395 38.460 -0.058 0.000 1.203 333 Y HN 0.411 nan 8.280 nan 0.000 0.453 334 A N 4.790 127.270 122.820 -0.567 0.000 2.312 334 A HA -0.283 4.049 4.320 0.020 0.000 0.286 334 A C 0.815 178.292 177.584 -0.178 0.000 1.425 334 A CA 1.400 53.178 52.037 -0.433 0.000 0.748 334 A CB -1.843 16.791 19.000 -0.609 0.000 1.126 334 A HN 0.945 nan 8.150 nan 0.000 0.368 335 Q N 0.145 119.837 119.800 -0.179 0.000 2.488 335 Q HA -0.140 4.211 4.340 0.020 0.000 0.211 335 Q C 1.852 177.812 176.000 -0.067 0.000 0.967 335 Q CA 0.802 56.516 55.803 -0.148 0.000 0.926 335 Q CB -0.118 28.453 28.738 -0.278 0.000 0.992 335 Q HN 1.049 nan 8.270 nan 0.000 0.506 336 N N 0.515 119.229 118.700 0.024 0.000 2.573 336 N HA -0.104 4.648 4.740 0.020 0.000 0.187 336 N C 0.397 175.881 175.510 -0.043 0.000 1.107 336 N CA 0.683 53.741 53.050 0.014 0.000 0.918 336 N CB 0.335 38.875 38.487 0.087 0.000 0.966 336 N HN 0.243 nan 8.380 nan 0.000 0.448 337 I N 0.077 120.614 120.570 -0.056 0.000 2.686 337 I HA 0.311 4.493 4.170 0.020 0.000 0.295 337 I C -1.415 174.654 176.117 -0.080 0.000 1.114 337 I CA -0.948 60.305 61.300 -0.078 0.000 1.038 337 I CB 2.603 40.566 38.000 -0.061 0.000 1.238 337 I HN -0.310 nan 8.210 nan 0.000 0.420 338 V N 7.155 127.001 119.914 -0.114 0.000 2.495 338 V HA 0.605 4.737 4.120 0.020 0.000 0.298 338 V C -0.606 175.418 176.094 -0.116 0.000 1.031 338 V CA -0.582 61.660 62.300 -0.097 0.000 0.871 338 V CB 1.794 33.495 31.823 -0.204 0.000 0.988 338 V HN 0.437 nan 8.190 nan 0.000 0.432 339 V N 3.202 123.026 119.914 -0.151 0.000 2.841 339 V HA 1.037 5.168 4.120 0.020 0.000 0.310 339 V C 0.240 175.980 176.094 -0.589 0.000 1.090 339 V CA 0.415 62.380 62.300 -0.558 0.000 0.930 339 V CB 2.004 33.432 31.823 -0.658 0.000 1.014 339 V HN 1.202 nan 8.190 nan 0.000 0.425 340 G N 2.928 111.224 108.800 -0.841 0.000 2.320 340 G HA2 0.443 4.415 3.960 0.020 0.000 0.297 340 G HA3 0.443 4.415 3.960 0.020 0.000 0.297 340 G C -1.961 172.720 174.900 -0.365 0.000 1.344 340 G CA -0.701 43.971 45.100 -0.713 0.000 0.851 340 G HN 0.363 nan 8.290 nan 0.000 0.567 341 F N 0.161 119.971 119.950 -0.234 0.000 2.458 341 F HA 0.852 5.391 4.527 0.020 0.000 0.330 341 F C 1.012 176.604 175.800 -0.346 0.000 1.082 341 F CA 0.444 58.219 58.000 -0.375 0.000 0.995 341 F CB 2.279 40.639 39.000 -1.066 0.000 1.170 341 F HN 0.858 nan 8.300 nan 0.000 0.478 342 G N 1.161 110.003 108.800 0.071 0.000 2.663 342 G HA2 0.679 4.651 3.960 0.020 0.000 0.299 342 G HA3 0.679 4.651 3.960 0.020 0.000 0.299 342 G C -1.741 173.377 174.900 0.365 0.000 1.372 342 G CA -1.132 44.133 45.100 0.274 0.000 0.781 342 G HN 0.470 nan 8.290 nan 0.000 0.491 343 R N -0.622 120.071 120.500 0.322 0.000 2.599 343 R HA 0.588 4.940 4.340 0.020 0.000 0.295 343 R C -1.017 175.378 176.300 0.158 0.000 0.963 343 R CA -0.678 55.552 56.100 0.217 0.000 0.883 343 R CB 2.373 32.760 30.300 0.145 0.000 1.171 343 R HN 0.357 nan 8.270 nan 0.000 0.450 344 I N 2.033 122.680 120.570 0.127 0.000 2.382 344 I HA 0.114 4.296 4.170 0.020 0.000 0.286 344 I C -0.246 175.924 176.117 0.089 0.000 1.002 344 I CA -0.382 60.982 61.300 0.107 0.000 1.135 344 I CB 1.692 39.754 38.000 0.103 0.000 1.288 344 I HN 0.695 nan 8.210 nan 0.000 0.448 345 D N 5.243 125.694 120.400 0.085 0.000 2.772 345 D HA -0.197 4.455 4.640 0.020 0.000 0.233 345 D C 1.090 177.435 176.300 0.075 0.000 1.143 345 D CA 1.698 55.742 54.000 0.074 0.000 0.700 345 D CB -0.724 40.112 40.800 0.060 0.000 1.076 345 D HN 1.118 nan 8.370 nan 0.000 0.430 346 G N -0.658 108.195 108.800 0.088 0.000 2.179 346 G HA2 -0.364 3.608 3.960 0.020 0.000 0.260 346 G HA3 -0.364 3.608 3.960 0.020 0.000 0.260 346 G C 0.276 175.170 174.900 -0.010 0.000 0.977 346 G CA 0.373 45.520 45.100 0.078 0.000 0.641 346 G HN 0.613 nan 8.290 nan 0.000 0.533 347 R N 0.861 121.375 120.500 0.024 0.000 2.255 347 R HA 0.495 4.847 4.340 0.020 0.000 0.326 347 R C -2.821 173.513 176.300 0.057 0.000 0.986 347 R CA -2.072 54.039 56.100 0.020 0.000 0.847 347 R CB 1.357 31.683 30.300 0.045 0.000 1.111 347 R HN 0.068 nan 8.270 nan 0.000 0.452 348 P HA -0.059 nan 4.420 nan 0.000 0.264 348 P C -0.606 176.810 177.300 0.193 0.000 1.193 348 P CA -0.120 63.092 63.100 0.188 0.000 0.763 348 P CB 0.746 32.541 31.700 0.158 0.000 0.810 349 V N 0.929 120.991 119.914 0.247 0.000 2.962 349 V HA 0.919 5.051 4.120 0.020 0.000 0.313 349 V C 0.007 176.304 176.094 0.337 0.000 1.099 349 V CA -1.075 61.368 62.300 0.238 0.000 0.971 349 V CB 2.055 33.984 31.823 0.178 0.000 1.028 349 V HN 0.549 nan 8.190 nan 0.000 0.430 350 G N 3.648 112.637 108.800 0.314 0.000 2.347 350 G HA2 0.611 4.582 3.960 0.020 0.000 0.314 350 G HA3 0.611 4.582 3.960 0.020 0.000 0.314 350 G C -0.513 174.601 174.900 0.358 0.000 1.126 350 G CA -0.585 44.749 45.100 0.389 0.000 0.929 350 G HN 0.608 nan 8.290 nan 0.000 0.441 351 I N 2.546 123.277 120.570 0.269 0.000 2.395 351 I HA 0.234 4.415 4.170 0.020 0.000 0.289 351 I C -0.172 175.966 176.117 0.036 0.000 1.023 351 I CA -0.446 60.918 61.300 0.107 0.000 1.350 351 I CB 1.483 39.476 38.000 -0.012 0.000 1.409 351 I HN 0.028 nan 8.210 nan 0.000 0.507 352 V N 5.926 125.857 119.914 0.029 0.000 2.419 352 V HA 0.676 4.808 4.120 0.020 0.000 0.287 352 V C -0.030 176.016 176.094 -0.080 0.000 1.017 352 V CA -0.562 61.727 62.300 -0.017 0.000 0.844 352 V CB 1.509 33.387 31.823 0.092 0.000 1.011 352 V HN 0.871 nan 8.190 nan 0.000 0.429 353 A N 4.082 126.824 122.820 -0.131 0.000 2.381 353 A HA 0.739 5.071 4.320 0.020 0.000 0.299 353 A C -0.404 177.078 177.584 -0.169 0.000 1.049 353 A CA -0.755 51.181 52.037 -0.168 0.000 0.715 353 A CB 0.921 19.790 19.000 -0.218 0.000 1.222 353 A HN 0.811 nan 8.150 nan 0.000 0.428 354 N N 1.126 119.724 118.700 -0.171 0.000 2.508 354 N HA 0.377 5.129 4.740 0.020 0.000 0.264 354 N C -0.175 175.221 175.510 -0.190 0.000 1.216 354 N CA 0.048 52.997 53.050 -0.168 0.000 0.943 354 N CB 0.544 38.924 38.487 -0.179 0.000 1.113 354 N HN 0.659 nan 8.380 nan 0.000 0.447 355 Q N 2.331 122.026 119.800 -0.174 0.000 2.413 355 Q HA 0.371 4.723 4.340 0.020 0.000 0.258 355 Q C -2.392 173.484 176.000 -0.207 0.000 1.037 355 Q CA -2.072 53.614 55.803 -0.196 0.000 0.764 355 Q CB 1.578 30.234 28.738 -0.136 0.000 1.217 355 Q HN 0.319 nan 8.270 nan 0.000 0.490 356 P HA -0.076 nan 4.420 nan 0.000 0.225 356 P C 0.538 177.711 177.300 -0.212 0.000 1.148 356 P CA 0.991 63.896 63.100 -0.325 0.000 0.779 356 P CB 0.418 31.747 31.700 -0.619 0.000 0.780 357 T N -2.352 112.095 114.554 -0.178 0.000 3.085 357 T HA -0.058 4.304 4.350 0.020 0.000 0.263 357 T C 0.377 175.062 174.700 -0.024 0.000 1.127 357 T CA 0.621 62.668 62.100 -0.088 0.000 1.103 357 T CB -0.549 68.278 68.868 -0.069 0.000 0.921 357 T HN 0.199 nan 8.240 nan 0.000 0.510 358 H N -0.849 118.108 119.070 -0.189 0.000 2.840 358 H HA 0.215 4.782 4.556 0.019 0.000 0.340 358 H C -0.441 174.758 175.328 -0.215 0.000 1.004 358 H CA -0.821 55.044 56.048 -0.305 0.000 1.288 358 H CB 0.442 29.947 29.762 -0.428 0.000 1.607 358 H HN 0.259 nan 8.280 nan 0.000 0.522 359 F N 2.750 122.440 119.950 -0.434 0.000 3.084 359 F HA -0.359 4.179 4.527 0.018 0.000 0.286 359 F C 1.286 176.973 175.800 -0.189 0.000 0.855 359 F CA 0.333 58.137 58.000 -0.327 0.000 1.091 359 F CB -1.606 37.179 39.000 -0.359 0.000 1.177 359 F HN 0.817 nan 8.300 nan 0.000 0.542 360 A N -0.966 121.852 122.820 -0.004 0.000 2.798 360 A HA -0.001 4.331 4.320 0.020 0.000 0.282 360 A C 1.890 179.426 177.584 -0.080 0.000 1.464 360 A CA 1.837 53.847 52.037 -0.046 0.000 0.844 360 A CB -1.865 17.124 19.000 -0.018 0.000 1.006 360 A HN 2.432 nan 8.150 nan 0.000 0.577 361 G N -3.676 105.078 108.800 -0.077 0.000 2.176 361 G HA2 -0.181 3.791 3.960 0.020 0.000 0.253 361 G HA3 -0.181 3.791 3.960 0.020 0.000 0.253 361 G C 0.694 175.530 174.900 -0.107 0.000 0.979 361 G CA 0.431 45.463 45.100 -0.114 0.000 0.641 361 G HN 1.697 nan 8.290 nan 0.000 0.530 362 C N 1.187 120.448 119.300 -0.064 0.000 2.665 362 C HA 0.419 4.891 4.460 0.020 0.000 0.416 362 C C 1.581 176.505 174.990 -0.111 0.000 1.305 362 C CA -0.185 58.767 59.018 -0.110 0.000 1.903 362 C CB -0.505 27.189 27.740 -0.077 0.000 2.704 362 C HN 0.496 nan 8.230 nan 0.000 0.629 363 L N 4.182 125.242 121.223 -0.272 0.000 2.418 363 L HA 0.425 4.776 4.340 0.020 0.000 0.265 363 L C 0.273 177.141 176.870 -0.004 0.000 1.143 363 L CA 0.332 55.042 54.840 -0.217 0.000 0.809 363 L CB 0.656 42.385 42.059 -0.550 0.000 1.124 363 L HN 0.800 nan 8.230 nan 0.000 0.456 364 D N 0.570 121.025 120.400 0.091 0.000 2.759 364 D HA 0.218 4.870 4.640 0.020 0.000 0.321 364 D C 0.749 177.123 176.300 0.124 0.000 1.267 364 D CA -0.675 53.393 54.000 0.113 0.000 0.933 364 D CB 0.693 41.511 40.800 0.031 0.000 1.431 364 D HN 0.301 nan 8.370 nan 0.000 0.504 365 I N 0.035 120.656 120.570 0.085 0.000 2.118 365 I HA -0.304 3.877 4.170 0.020 0.000 0.241 365 I C 1.765 177.931 176.117 0.081 0.000 1.070 365 I CA 1.508 62.855 61.300 0.079 0.000 1.327 365 I CB -0.433 37.602 38.000 0.057 0.000 1.034 365 I HN 0.321 nan 8.210 nan 0.000 0.405 366 N N 0.803 119.530 118.700 0.045 0.000 2.216 366 N HA -0.056 4.695 4.740 0.020 0.000 0.183 366 N C 1.854 177.350 175.510 -0.023 0.000 1.017 366 N CA 1.449 54.503 53.050 0.006 0.000 0.861 366 N CB -0.452 37.901 38.487 -0.222 0.000 0.986 366 N HN 0.348 nan 8.380 nan 0.000 0.428 367 A N 0.554 123.350 122.820 -0.040 0.000 1.933 367 A HA -0.100 4.232 4.320 0.020 0.000 0.218 367 A C 2.433 180.053 177.584 0.060 0.000 1.175 367 A CA 1.736 53.770 52.037 -0.005 0.000 0.628 367 A CB -0.702 18.297 19.000 -0.003 0.000 0.814 367 A HN 0.257 nan 8.150 nan 0.000 0.444 368 S N -0.241 115.512 115.700 0.089 0.000 2.368 368 S HA -0.175 4.307 4.470 0.020 0.000 0.225 368 S C 1.850 176.526 174.600 0.128 0.000 1.030 368 S CA 1.575 59.846 58.200 0.118 0.000 0.999 368 S CB -0.297 62.993 63.200 0.150 0.000 0.844 368 S HN 0.721 nan 8.310 nan 0.000 0.459 369 E N 1.052 121.334 120.200 0.137 0.000 2.047 369 E HA -0.154 4.208 4.350 0.020 0.000 0.191 369 E C 2.153 178.863 176.600 0.183 0.000 0.987 369 E CA 0.918 57.408 56.400 0.150 0.000 0.799 369 E CB -0.137 29.658 29.700 0.157 0.000 0.752 369 E HN 0.468 nan 8.360 nan 0.000 0.449 370 K N 1.311 121.845 120.400 0.224 0.000 1.991 370 K HA -0.193 4.139 4.320 0.020 0.000 0.212 370 K C 2.184 178.916 176.600 0.219 0.000 1.049 370 K CA 1.624 58.059 56.287 0.246 0.000 0.932 370 K CB -0.223 32.434 32.500 0.262 0.000 0.717 370 K HN 0.071 nan 8.250 nan 0.000 0.441 371 A N 0.921 123.843 122.820 0.169 0.000 1.933 371 A HA -0.057 4.275 4.320 0.020 0.000 0.218 371 A C 2.384 180.110 177.584 0.237 0.000 1.175 371 A CA 1.851 54.001 52.037 0.189 0.000 0.628 371 A CB -0.907 18.159 19.000 0.110 0.000 0.814 371 A HN 0.568 nan 8.150 nan 0.000 0.444 372 A N -0.671 122.262 122.820 0.188 0.000 1.883 372 A HA -0.184 4.148 4.320 0.020 0.000 0.217 372 A C 2.299 179.983 177.584 0.167 0.000 1.186 372 A CA 1.691 53.833 52.037 0.175 0.000 0.624 372 A CB -0.478 18.611 19.000 0.147 0.000 0.822 372 A HN 0.359 nan 8.150 nan 0.000 0.444 373 R N -1.744 118.857 120.500 0.168 0.000 2.115 373 R HA -0.035 4.317 4.340 0.020 0.000 0.226 373 R C 1.869 178.257 176.300 0.145 0.000 1.100 373 R CA 1.148 57.326 56.100 0.130 0.000 0.980 373 R CB -0.715 29.664 30.300 0.132 0.000 0.875 373 R HN 0.587 nan 8.270 nan 0.000 0.445 374 F N 0.890 120.899 119.950 0.099 0.000 2.075 374 F HA -0.216 4.324 4.527 0.021 0.000 0.297 374 F C 2.161 178.018 175.800 0.095 0.000 1.113 374 F CA 1.343 59.403 58.000 0.100 0.000 1.218 374 F CB -0.483 38.569 39.000 0.085 0.000 0.984 374 F HN -0.268 nan 8.300 nan 0.000 0.472 375 V N 1.411 121.385 119.914 0.100 0.000 2.282 375 V HA -0.349 3.783 4.120 0.020 0.000 0.249 375 V C 2.604 178.667 176.094 -0.052 0.000 1.057 375 V CA 2.361 64.681 62.300 0.033 0.000 1.032 375 V CB -0.680 31.245 31.823 0.170 0.000 0.645 375 V HN 0.319 nan 8.190 nan 0.000 0.447 376 R N -0.474 120.018 120.500 -0.013 0.000 2.115 376 R HA -0.091 4.261 4.340 0.020 0.000 0.230 376 R C 2.301 178.542 176.300 -0.099 0.000 1.111 376 R CA 1.722 57.801 56.100 -0.035 0.000 0.976 376 R CB -0.849 29.455 30.300 0.007 0.000 0.870 376 R HN 0.548 nan 8.270 nan 0.000 0.445 377 T N 0.824 115.316 114.554 -0.104 0.000 2.737 377 T HA -0.146 4.216 4.350 0.020 0.000 0.265 377 T C 2.189 176.886 174.700 -0.004 0.000 1.038 377 T CA 1.336 63.400 62.100 -0.060 0.000 1.144 377 T CB -0.416 68.417 68.868 -0.057 0.000 0.866 377 T HN 0.285 nan 8.240 nan 0.000 0.434 378 C N 1.420 120.645 119.300 -0.125 0.000 2.393 378 C HA -0.142 4.330 4.460 0.020 0.000 0.276 378 C C 2.668 177.638 174.990 -0.033 0.000 1.215 378 C CA 0.923 59.912 59.018 -0.048 0.000 1.743 378 C CB -1.129 26.500 27.740 -0.185 0.000 2.044 378 C HN 0.649 nan 8.230 nan 0.000 0.464 379 D N -0.478 119.867 120.400 -0.092 0.000 2.116 379 D HA -0.155 4.497 4.640 0.020 0.000 0.193 379 D C 2.055 178.257 176.300 -0.164 0.000 0.998 379 D CA 1.657 55.593 54.000 -0.107 0.000 0.836 379 D CB -0.272 40.462 40.800 -0.110 0.000 0.951 379 D HN 0.496 nan 8.370 nan 0.000 0.449 380 C N -0.511 118.620 119.300 -0.282 0.000 2.401 380 C HA -0.143 4.329 4.460 0.020 0.000 0.276 380 C C 1.742 176.343 174.990 -0.648 0.000 1.233 380 C CA 0.534 59.216 59.018 -0.560 0.000 1.753 380 C CB -1.281 25.910 27.740 -0.916 0.000 2.029 380 C HN 0.319 nan 8.230 nan 0.000 0.478 381 F N 0.898 120.847 119.950 -0.003 0.000 2.684 381 F HA 0.272 4.810 4.527 0.019 0.000 0.298 381 F C 0.811 176.611 175.800 -0.001 0.000 1.120 381 F CA -0.396 57.606 58.000 0.003 0.000 1.332 381 F CB -0.966 38.044 39.000 0.016 0.000 0.986 381 F HN 0.151 nan 8.300 nan 0.000 0.524 382 N N 0.712 119.452 118.700 0.067 0.000 2.818 382 N HA -0.209 4.543 4.740 0.020 0.000 0.250 382 N C -0.474 175.074 175.510 0.063 0.000 1.108 382 N CA 0.535 53.613 53.050 0.046 0.000 0.745 382 N CB -1.674 36.845 38.487 0.054 0.000 1.104 382 N HN 0.330 nan 8.380 nan 0.000 0.557 383 I N 1.350 121.969 120.570 0.082 0.000 2.321 383 I HA 0.260 4.442 4.170 0.020 0.000 0.291 383 I C -1.983 174.185 176.117 0.084 0.000 0.998 383 I CA -1.877 59.489 61.300 0.110 0.000 1.227 383 I CB 1.377 39.492 38.000 0.193 0.000 1.368 383 I HN -0.262 nan 8.210 nan 0.000 0.466 384 P HA 0.089 nan 4.420 nan 0.000 0.265 384 P C -0.670 176.690 177.300 0.099 0.000 1.187 384 P CA 0.279 63.422 63.100 0.071 0.000 0.766 384 P CB 0.453 32.199 31.700 0.077 0.000 0.820 385 I N 2.454 123.074 120.570 0.082 0.000 2.339 385 I HA 0.227 4.409 4.170 0.020 0.000 0.290 385 I C -0.344 175.856 176.117 0.138 0.000 0.994 385 I CA -0.776 60.601 61.300 0.128 0.000 1.191 385 I CB 1.515 39.588 38.000 0.121 0.000 1.343 385 I HN -0.047 nan 8.210 nan 0.000 0.458 386 V N 7.439 127.437 119.914 0.140 0.000 2.334 386 V HA 0.389 4.521 4.120 0.020 0.000 0.281 386 V C 0.186 176.322 176.094 0.071 0.000 1.016 386 V CA -0.446 61.914 62.300 0.101 0.000 0.832 386 V CB 1.417 33.291 31.823 0.085 0.000 0.999 386 V HN 0.679 nan 8.190 nan 0.000 0.439 387 M N 5.895 125.523 119.600 0.046 0.000 2.188 387 M HA 0.549 5.040 4.480 0.020 0.000 0.357 387 M C -0.998 175.245 176.300 -0.094 0.000 1.204 387 M CA -0.268 55.016 55.300 -0.026 0.000 1.095 387 M CB 1.317 33.882 32.600 -0.058 0.000 1.604 387 M HN 0.433 nan 8.290 nan 0.000 0.464 388 L N 4.327 125.469 121.223 -0.136 0.000 2.319 388 L HA 0.602 4.953 4.340 0.020 0.000 0.281 388 L C -1.004 175.738 176.870 -0.213 0.000 1.005 388 L CA -0.874 53.843 54.840 -0.204 0.000 0.828 388 L CB 1.547 43.481 42.059 -0.209 0.000 1.227 388 L HN 0.356 nan 8.230 nan 0.000 0.415 389 V N 1.844 121.611 119.914 -0.245 0.000 2.448 389 V HA 0.468 4.599 4.120 0.020 0.000 0.295 389 V C -0.792 175.177 176.094 -0.209 0.000 1.025 389 V CA -0.289 61.882 62.300 -0.214 0.000 0.859 389 V CB 1.907 33.612 31.823 -0.196 0.000 0.988 389 V HN 0.678 nan 8.190 nan 0.000 0.431 390 D N 3.673 123.961 120.400 -0.187 0.000 2.752 390 D HA 0.218 4.870 4.640 0.020 0.000 0.242 390 D C -1.552 174.631 176.300 -0.194 0.000 1.295 390 D CA 0.024 53.922 54.000 -0.170 0.000 0.846 390 D CB 1.673 42.410 40.800 -0.106 0.000 1.454 390 D HN 0.329 nan 8.370 nan 0.000 0.535 391 V N 4.520 124.301 119.914 -0.222 0.000 2.409 391 V HA 0.464 4.596 4.120 0.020 0.000 0.290 391 V C -2.044 173.906 176.094 -0.239 0.000 1.017 391 V CA -2.050 60.114 62.300 -0.226 0.000 0.841 391 V CB 2.332 34.008 31.823 -0.245 0.000 1.003 391 V HN 0.150 nan 8.190 nan 0.000 0.426 392 P HA 0.299 nan 4.420 nan 0.000 0.236 392 P C 0.608 177.959 177.300 0.085 0.000 1.177 392 P CA 1.160 64.230 63.100 -0.050 0.000 0.773 392 P CB 0.195 31.908 31.700 0.021 0.000 0.878 393 G N -1.919 106.837 108.800 -0.073 0.000 2.350 393 G HA2 0.150 4.122 3.960 0.020 0.000 0.276 393 G HA3 0.150 4.122 3.960 0.020 0.000 0.276 393 G C -1.686 173.035 174.900 -0.297 0.000 1.313 393 G CA -0.909 44.150 45.100 -0.068 0.000 0.903 393 G HN -0.091 nan 8.290 nan 0.000 0.490 394 F N -0.038 119.904 119.950 -0.012 0.000 2.397 394 F HA 0.648 5.188 4.527 0.022 0.000 0.331 394 F C 0.675 176.424 175.800 -0.084 0.000 1.090 394 F CA -0.654 57.319 58.000 -0.045 0.000 1.065 394 F CB 1.777 40.752 39.000 -0.042 0.000 1.184 394 F HN 0.401 nan 8.300 nan 0.000 0.499 395 L N 6.018 127.257 121.223 0.026 0.000 2.500 395 L HA 0.322 4.673 4.340 0.020 0.000 0.272 395 L C -2.339 174.465 176.870 -0.111 0.000 1.149 395 L CA -1.391 53.358 54.840 -0.153 0.000 0.897 395 L CB -0.391 41.439 42.059 -0.381 0.000 1.178 395 L HN 0.267 nan 8.230 nan 0.000 0.473 396 P HA 0.619 nan 4.420 nan 0.000 0.278 396 P C -0.581 176.638 177.300 -0.135 0.000 1.238 396 P CA -0.332 62.713 63.100 -0.092 0.000 0.794 396 P CB 1.361 33.023 31.700 -0.064 0.000 0.955 397 G N -0.141 108.577 108.800 -0.138 0.000 2.351 397 G HA2 0.229 4.201 3.960 0.020 0.000 0.296 397 G HA3 0.229 4.201 3.960 0.020 0.000 0.296 397 G C 0.571 175.331 174.900 -0.233 0.000 1.685 397 G CA -0.024 44.976 45.100 -0.167 0.000 0.936 397 G HN 0.538 nan 8.290 nan 0.000 0.714 398 T N -1.757 112.616 114.554 -0.301 0.000 2.788 398 T HA -0.096 4.266 4.350 0.020 0.000 0.268 398 T C 1.451 175.666 174.700 -0.809 0.000 1.044 398 T CA 2.287 64.028 62.100 -0.598 0.000 1.139 398 T CB -0.118 68.386 68.868 -0.607 0.000 0.867 398 T HN 0.308 nan 8.240 nan 0.000 0.454 399 D N 0.808 120.955 120.400 -0.422 0.000 2.219 399 D HA -0.043 4.609 4.640 0.020 0.000 0.205 399 D C 2.458 178.674 176.300 -0.140 0.000 0.970 399 D CA 0.616 54.482 54.000 -0.223 0.000 0.851 399 D CB -0.179 40.576 40.800 -0.076 0.000 0.943 399 D HN 0.414 nan 8.370 nan 0.000 0.488 400 Q N 0.523 120.226 119.800 -0.161 0.000 2.084 400 Q HA -0.128 4.223 4.340 0.020 0.000 0.202 400 Q C 1.986 177.931 176.000 -0.091 0.000 0.978 400 Q CA 0.879 56.620 55.803 -0.103 0.000 0.844 400 Q CB -0.065 28.610 28.738 -0.105 0.000 0.898 400 Q HN 0.388 nan 8.270 nan 0.000 0.426 401 E N 0.010 120.115 120.200 -0.159 0.000 2.031 401 E HA -0.138 4.224 4.350 0.020 0.000 0.193 401 E C 2.080 178.727 176.600 0.078 0.000 0.994 401 E CA 1.010 57.362 56.400 -0.080 0.000 0.800 401 E CB -0.401 29.233 29.700 -0.110 0.000 0.752 401 E HN 0.574 nan 8.360 nan 0.000 0.447 402 Y N 0.814 121.102 120.300 -0.021 0.000 2.274 402 Y HA -0.106 4.456 4.550 0.021 0.000 0.290 402 Y C 1.871 177.765 175.900 -0.010 0.000 1.145 402 Y CA 0.355 58.447 58.100 -0.014 0.000 1.203 402 Y CB 0.046 38.500 38.460 -0.010 0.000 0.984 402 Y HN 0.044 nan 8.280 nan 0.000 0.533 403 N N -0.619 118.167 118.700 0.143 0.000 2.398 403 N HA 0.079 4.830 4.740 0.020 0.000 0.188 403 N C 0.982 176.525 175.510 0.055 0.000 1.122 403 N CA 1.051 54.153 53.050 0.086 0.000 0.866 403 N CB 0.862 39.389 38.487 0.067 0.000 0.970 403 N HN 0.419 nan 8.380 nan 0.000 0.462 404 G N 1.034 109.861 108.800 0.044 0.000 2.237 404 G HA2 -0.213 3.759 3.960 0.020 0.000 0.153 404 G HA3 -0.213 3.759 3.960 0.020 0.000 0.153 404 G C 0.742 175.641 174.900 -0.001 0.000 1.039 404 G CA -0.039 45.074 45.100 0.022 0.000 0.719 404 G HN 0.241 nan 8.290 nan 0.000 0.491 405 I N 0.467 121.024 120.570 -0.022 0.000 2.264 405 I HA -0.087 4.094 4.170 0.020 0.000 0.248 405 I C 2.490 178.543 176.117 -0.107 0.000 1.111 405 I CA 1.880 63.148 61.300 -0.054 0.000 1.382 405 I CB -0.217 37.734 38.000 -0.082 0.000 1.060 405 I HN 0.509 nan 8.210 nan 0.000 0.418 406 I N 0.136 120.643 120.570 -0.106 0.000 2.099 406 I HA -0.336 3.845 4.170 0.020 0.000 0.239 406 I C 2.734 178.812 176.117 -0.065 0.000 1.066 406 I CA 1.924 63.156 61.300 -0.112 0.000 1.324 406 I CB -0.605 37.346 38.000 -0.083 0.000 1.037 406 I HN 0.227 nan 8.210 nan 0.000 0.401 407 R N 1.166 121.646 120.500 -0.034 0.000 2.081 407 R HA -0.148 4.203 4.340 0.020 0.000 0.235 407 R C 2.403 178.700 176.300 -0.004 0.000 1.131 407 R CA 1.607 57.697 56.100 -0.016 0.000 0.960 407 R CB -0.058 30.237 30.300 -0.009 0.000 0.856 407 R HN 0.303 nan 8.270 nan 0.000 0.436 408 R N -1.008 119.493 120.500 0.003 0.000 2.128 408 R HA 0.115 4.467 4.340 0.020 0.000 0.211 408 R C 2.384 178.714 176.300 0.049 0.000 1.067 408 R CA 0.754 56.870 56.100 0.028 0.000 1.010 408 R CB -0.195 30.128 30.300 0.038 0.000 0.922 408 R HN 0.337 nan 8.270 nan 0.000 0.457 409 G N 1.181 110.001 108.800 0.033 0.000 2.432 409 G HA2 -0.266 3.706 3.960 0.020 0.000 0.219 409 G HA3 -0.266 3.706 3.960 0.020 0.000 0.219 409 G C 1.488 176.434 174.900 0.076 0.000 1.135 409 G CA 0.789 45.933 45.100 0.074 0.000 0.767 409 G HN 0.380 nan 8.290 nan 0.000 0.550 410 A N 0.485 123.325 122.820 0.034 0.000 2.121 410 A HA 0.100 4.432 4.320 0.020 0.000 0.218 410 A C 2.222 179.875 177.584 0.115 0.000 1.154 410 A CA 1.615 53.688 52.037 0.060 0.000 0.679 410 A CB -0.252 18.769 19.000 0.036 0.000 0.795 410 A HN 0.404 nan 8.150 nan 0.000 0.458 411 K N -0.432 120.029 120.400 0.101 0.000 2.097 411 K HA -0.037 4.295 4.320 0.020 0.000 0.206 411 K C 1.804 178.510 176.600 0.177 0.000 1.049 411 K CA 1.186 57.545 56.287 0.121 0.000 0.933 411 K CB -0.285 32.261 32.500 0.077 0.000 0.717 411 K HN 0.491 nan 8.250 nan 0.000 0.442 412 L N 1.003 122.318 121.223 0.154 0.000 2.056 412 L HA -0.170 4.182 4.340 0.020 0.000 0.207 412 L C 2.130 179.096 176.870 0.161 0.000 1.078 412 L CA 1.041 55.974 54.840 0.155 0.000 0.749 412 L CB -0.127 42.006 42.059 0.124 0.000 0.901 412 L HN 0.237 nan 8.230 nan 0.000 0.433 413 L N -1.450 119.858 121.223 0.142 0.000 1.989 413 L HA -0.328 4.024 4.340 0.020 0.000 0.211 413 L C 2.506 179.462 176.870 0.144 0.000 1.071 413 L CA 1.788 56.700 54.840 0.120 0.000 0.749 413 L CB -0.782 41.331 42.059 0.091 0.000 0.890 413 L HN 0.245 nan 8.230 nan 0.000 0.431 414 Y N 0.370 120.710 120.300 0.066 0.000 2.097 414 Y HA -0.374 4.188 4.550 0.019 0.000 0.282 414 Y C 2.504 178.440 175.900 0.061 0.000 1.152 414 Y CA 1.741 59.873 58.100 0.053 0.000 1.136 414 Y CB -0.294 38.188 38.460 0.038 0.000 0.975 414 Y HN 0.161 nan 8.280 nan 0.000 0.498 415 A N -0.637 122.367 122.820 0.307 0.000 1.883 415 A HA -0.294 4.037 4.320 0.020 0.000 0.217 415 A C 2.141 179.790 177.584 0.108 0.000 1.186 415 A CA 1.992 54.160 52.037 0.217 0.000 0.624 415 A CB -1.615 17.506 19.000 0.202 0.000 0.822 415 A HN 0.714 nan 8.150 nan 0.000 0.444 416 Y N 0.411 120.715 120.300 0.008 0.000 2.163 416 Y HA 0.001 4.564 4.550 0.021 0.000 0.288 416 Y C 2.588 178.442 175.900 -0.076 0.000 1.136 416 Y CA 1.439 59.523 58.100 -0.028 0.000 1.147 416 Y CB -0.649 37.797 38.460 -0.024 0.000 0.987 416 Y HN 0.269 nan 8.280 nan 0.000 0.509 417 G N -0.549 108.267 108.800 0.028 0.000 2.432 417 G HA2 -0.304 3.668 3.960 0.020 0.000 0.219 417 G HA3 -0.304 3.668 3.960 0.020 0.000 0.219 417 G C 1.543 176.320 174.900 -0.204 0.000 1.135 417 G CA 0.956 46.000 45.100 -0.093 0.000 0.767 417 G HN 0.516 nan 8.290 nan 0.000 0.550 418 E N 0.619 120.658 120.200 -0.269 0.000 2.152 418 E HA 0.171 4.532 4.350 0.020 0.000 0.192 418 E C 1.566 178.062 176.600 -0.173 0.000 0.983 418 E CA 0.232 56.485 56.400 -0.245 0.000 0.818 418 E CB -0.144 29.407 29.700 -0.247 0.000 0.758 418 E HN 0.330 nan 8.360 nan 0.000 0.467 419 A N 0.681 123.382 122.820 -0.198 0.000 2.511 419 A HA 0.070 4.402 4.320 0.020 0.000 0.242 419 A C 0.894 178.359 177.584 -0.199 0.000 1.069 419 A CA 0.694 52.608 52.037 -0.204 0.000 0.763 419 A CB 0.291 19.121 19.000 -0.284 0.000 1.001 419 A HN 0.369 nan 8.150 nan 0.000 0.498 420 T N -0.491 113.978 114.554 -0.143 0.000 3.004 420 T HA 0.301 4.663 4.350 0.020 0.000 0.266 420 T C 0.590 175.236 174.700 -0.090 0.000 0.986 420 T CA 0.480 62.513 62.100 -0.111 0.000 0.902 420 T CB -1.259 67.561 68.868 -0.080 0.000 1.118 420 T HN 1.245 nan 8.240 nan 0.000 0.522 421 V N -0.186 119.674 119.914 -0.091 0.000 3.287 421 V HA 0.397 4.529 4.120 0.020 0.000 0.306 421 V C -2.676 173.383 176.094 -0.058 0.000 1.103 421 V CA -2.124 60.142 62.300 -0.057 0.000 1.159 421 V CB -0.549 31.250 31.823 -0.040 0.000 1.036 421 V HN -0.001 nan 8.190 nan 0.000 0.487 422 P HA 0.209 nan 4.420 nan 0.000 0.264 422 P C -0.897 176.397 177.300 -0.010 0.000 1.183 422 P CA 0.423 63.518 63.100 -0.008 0.000 0.763 422 P CB 0.120 31.832 31.700 0.019 0.000 0.807 423 K N 3.353 123.749 120.400 -0.006 0.000 2.463 423 K HA 0.593 4.925 4.320 0.020 0.000 0.255 423 K C -0.657 175.994 176.600 0.085 0.000 0.942 423 K CA -0.358 55.942 56.287 0.022 0.000 0.814 423 K CB 1.402 33.858 32.500 -0.074 0.000 1.122 423 K HN 0.373 nan 8.250 nan 0.000 0.425 424 I N 1.792 122.428 120.570 0.109 0.000 2.533 424 I HA 0.331 4.513 4.170 0.020 0.000 0.290 424 I C -0.698 175.473 176.117 0.089 0.000 1.056 424 I CA -0.600 60.760 61.300 0.099 0.000 1.057 424 I CB 2.562 40.620 38.000 0.095 0.000 1.240 424 I HN 0.462 nan 8.210 nan 0.000 0.423 425 T N 5.034 119.624 114.554 0.060 0.000 2.861 425 T HA 0.589 4.951 4.350 0.020 0.000 0.287 425 T C -0.725 173.955 174.700 -0.032 0.000 1.003 425 T CA -0.531 61.570 62.100 0.002 0.000 0.977 425 T CB 2.233 71.086 68.868 -0.026 0.000 0.996 425 T HN 0.173 nan 8.240 nan 0.000 0.448 426 V N 4.118 123.972 119.914 -0.100 0.000 2.407 426 V HA 0.469 4.601 4.120 0.020 0.000 0.291 426 V C -0.297 175.620 176.094 -0.296 0.000 1.018 426 V CA -0.795 61.394 62.300 -0.185 0.000 0.842 426 V CB 1.490 33.180 31.823 -0.222 0.000 0.996 426 V HN 0.819 nan 8.190 nan 0.000 0.426 427 I N 4.755 125.161 120.570 -0.273 0.000 2.291 427 I HA 0.163 4.345 4.170 0.020 0.000 0.292 427 I C 1.724 177.576 176.117 -0.442 0.000 1.064 427 I CA 0.006 61.142 61.300 -0.274 0.000 1.269 427 I CB 1.689 39.612 38.000 -0.130 0.000 1.418 427 I HN 0.858 nan 8.210 nan 0.000 0.485 428 T N 3.103 117.310 114.554 -0.577 0.000 2.896 428 T HA -0.002 4.359 4.350 0.020 0.000 0.263 428 T C 1.409 175.997 174.700 -0.187 0.000 1.050 428 T CA 0.829 62.510 62.100 -0.699 0.000 1.140 428 T CB 0.364 68.739 68.868 -0.823 0.000 0.877 428 T HN 0.638 nan 8.240 nan 0.000 0.457 429 R N 0.152 120.569 120.500 -0.137 0.000 3.040 429 R HA 0.392 4.744 4.340 0.020 0.000 0.097 429 R C -0.798 175.418 176.300 -0.140 0.000 0.899 429 R CA -0.595 55.468 56.100 -0.063 0.000 0.710 429 R CB 0.410 30.731 30.300 0.035 0.000 0.643 429 R HN 0.023 nan 8.270 nan 0.000 0.353 430 K N 0.490 120.767 120.400 -0.206 0.000 2.237 430 K HA 0.511 4.843 4.320 0.020 0.000 0.270 430 K C -1.183 175.199 176.600 -0.364 0.000 1.015 430 K CA 0.221 56.252 56.287 -0.428 0.000 0.949 430 K CB 1.652 33.804 32.500 -0.579 0.000 0.976 430 K HN 0.456 nan 8.250 nan 0.000 0.472 431 A N 3.538 126.113 122.820 -0.408 0.000 2.741 431 A HA 0.309 4.641 4.320 0.020 0.000 0.298 431 A C -1.674 175.927 177.584 0.028 0.000 1.153 431 A CA -0.623 51.341 52.037 -0.121 0.000 0.816 431 A CB 0.131 19.183 19.000 0.087 0.000 1.396 431 A HN 0.702 nan 8.150 nan 0.000 0.407 432 Y N 1.318 121.653 120.300 0.058 0.000 2.377 432 Y HA 0.540 5.101 4.550 0.017 0.000 0.339 432 Y C 1.355 177.309 175.900 0.090 0.000 1.011 432 Y CA -0.052 58.080 58.100 0.054 0.000 1.093 432 Y CB 2.041 40.520 38.460 0.032 0.000 1.201 432 Y HN 1.270 nan 8.280 nan 0.000 0.455 433 G N 1.732 110.689 108.800 0.261 0.000 2.574 433 G HA2 -0.348 3.624 3.960 0.020 0.000 0.282 433 G HA3 -0.348 3.624 3.960 0.020 0.000 0.282 433 G C 1.220 176.262 174.900 0.237 0.000 1.257 433 G CA 0.105 45.322 45.100 0.195 0.000 0.956 433 G HN 1.100 nan 8.290 nan 0.000 0.560 434 G N -0.297 108.644 108.800 0.235 0.000 2.485 434 G HA2 0.172 4.143 3.960 0.020 0.000 0.221 434 G HA3 0.172 4.143 3.960 0.020 0.000 0.221 434 G C 2.073 177.158 174.900 0.308 0.000 1.115 434 G CA 2.900 48.159 45.100 0.266 0.000 0.751 434 G HN 1.885 nan 8.290 nan 0.000 0.567 435 A N 0.003 122.976 122.820 0.254 0.000 1.968 435 A HA 0.042 4.373 4.320 0.020 0.000 0.217 435 A C 2.102 179.652 177.584 -0.058 0.000 1.169 435 A CA 1.525 53.522 52.037 -0.066 0.000 0.638 435 A CB -0.579 18.196 19.000 -0.374 0.000 0.812 435 A HN 0.534 nan 8.150 nan 0.000 0.446 436 Y N 0.401 120.675 120.300 -0.043 0.000 2.165 436 Y HA -0.332 4.229 4.550 0.018 0.000 0.286 436 Y C 2.393 178.244 175.900 -0.081 0.000 1.155 436 Y CA 1.735 59.797 58.100 -0.062 0.000 1.164 436 Y CB -0.888 37.566 38.460 -0.010 0.000 0.978 436 Y HN 0.360 nan 8.280 nan 0.000 0.513 437 C N -0.745 118.419 119.300 -0.227 0.000 2.432 437 C HA -0.148 4.324 4.460 0.020 0.000 0.277 437 C C 2.806 177.607 174.990 -0.314 0.000 1.249 437 C CA 1.122 59.953 59.018 -0.311 0.000 1.725 437 C CB -1.261 26.454 27.740 -0.041 0.000 2.028 437 C HN 0.523 nan 8.230 nan 0.000 0.477 438 V N 0.489 120.298 119.914 -0.175 0.000 2.427 438 V HA -0.124 4.008 4.120 0.020 0.000 0.248 438 V C 1.548 177.442 176.094 -0.334 0.000 1.051 438 V CA 1.329 63.537 62.300 -0.152 0.000 1.048 438 V CB -0.429 31.405 31.823 0.019 0.000 0.666 438 V HN 0.533 nan 8.190 nan 0.000 0.456 439 M N 0.735 120.113 119.600 -0.370 0.000 3.652 439 M HA 0.330 4.822 4.480 0.020 0.000 0.208 439 M C 1.195 177.187 176.300 -0.514 0.000 1.307 439 M CA 0.415 55.477 55.300 -0.395 0.000 1.524 439 M CB -0.814 31.616 32.600 -0.283 0.000 1.067 439 M HN 0.457 nan 8.290 nan 0.000 0.590 440 G N 1.561 109.886 108.800 -0.793 0.000 2.225 440 G HA2 -0.223 3.748 3.960 0.020 0.000 0.264 440 G HA3 -0.223 3.748 3.960 0.020 0.000 0.264 440 G C 0.289 174.933 174.900 -0.427 0.000 1.060 440 G CA 0.457 45.063 45.100 -0.823 0.000 0.833 440 G HN 0.710 nan 8.290 nan 0.000 0.498 441 S N -0.903 114.470 115.700 -0.544 0.000 2.568 441 S HA 0.430 4.911 4.470 0.020 0.000 0.282 441 S C 1.602 176.083 174.600 -0.198 0.000 1.338 441 S CA 0.583 58.455 58.200 -0.547 0.000 1.045 441 S CB 1.789 64.407 63.200 -0.971 0.000 0.873 441 S HN 0.687 nan 8.310 nan 0.000 0.516 442 K N 1.467 121.814 120.400 -0.088 0.000 2.052 442 K HA -0.222 4.110 4.320 0.020 0.000 0.215 442 K C 1.106 177.692 176.600 -0.023 0.000 1.053 442 K CA 2.435 58.724 56.287 0.003 0.000 0.934 442 K CB -0.749 31.805 32.500 0.089 0.000 0.717 442 K HN 0.759 nan 8.250 nan 0.000 0.450 443 D N -0.601 119.736 120.400 -0.105 0.000 2.363 443 D HA -0.058 4.593 4.640 0.020 0.000 0.226 443 D C 1.144 177.417 176.300 -0.045 0.000 1.020 443 D CA 0.431 54.386 54.000 -0.074 0.000 0.892 443 D CB 0.162 40.889 40.800 -0.121 0.000 0.900 443 D HN 0.262 nan 8.370 nan 0.000 0.531 444 M N -0.676 118.899 119.600 -0.041 0.000 2.561 444 M HA 0.125 4.617 4.480 0.020 0.000 0.238 444 M C 1.144 177.513 176.300 0.115 0.000 1.131 444 M CA 0.333 55.655 55.300 0.037 0.000 1.046 444 M CB 0.250 32.867 32.600 0.028 0.000 1.532 444 M HN 0.129 nan 8.290 nan 0.000 0.497 445 G N 0.185 109.032 108.800 0.079 0.000 2.154 445 G HA2 -0.185 3.786 3.960 0.020 0.000 0.186 445 G HA3 -0.185 3.786 3.960 0.020 0.000 0.186 445 G C 0.133 175.061 174.900 0.047 0.000 1.000 445 G CA -0.125 44.995 45.100 0.033 0.000 0.664 445 G HN 0.467 nan 8.290 nan 0.000 0.513 446 C N 1.217 120.609 119.300 0.155 0.000 2.653 446 C HA 0.446 4.918 4.460 0.020 0.000 0.421 446 C C 1.797 176.836 174.990 0.081 0.000 1.334 446 C CA 0.518 59.632 59.018 0.161 0.000 1.885 446 C CB -0.054 27.801 27.740 0.191 0.000 2.645 446 C HN 0.506 nan 8.230 nan 0.000 0.601 447 D N 2.311 122.748 120.400 0.062 0.000 2.149 447 D HA 0.056 4.708 4.640 0.020 0.000 0.206 447 D C 0.134 176.477 176.300 0.071 0.000 0.967 447 D CA 1.396 55.426 54.000 0.051 0.000 0.848 447 D CB 0.184 41.004 40.800 0.033 0.000 0.998 447 D HN 0.408 nan 8.370 nan 0.000 0.474 448 V N 1.336 121.301 119.914 0.085 0.000 2.569 448 V HA 0.262 4.393 4.120 0.020 0.000 0.301 448 V C -1.046 175.106 176.094 0.097 0.000 1.044 448 V CA -0.801 61.558 62.300 0.099 0.000 0.874 448 V CB 1.831 33.721 31.823 0.113 0.000 1.002 448 V HN -0.067 nan 8.190 nan 0.000 0.424 449 N N 4.778 123.535 118.700 0.095 0.000 2.417 449 N HA 0.756 5.508 4.740 0.020 0.000 0.274 449 N C -1.094 174.453 175.510 0.061 0.000 0.987 449 N CA -0.419 52.677 53.050 0.077 0.000 0.912 449 N CB 1.647 40.192 38.487 0.095 0.000 1.177 449 N HN 0.542 nan 8.380 nan 0.000 0.490 450 L N 1.191 122.430 121.223 0.026 0.000 2.319 450 L HA 0.965 5.316 4.340 0.020 0.000 0.267 450 L C -0.283 176.569 176.870 -0.031 0.000 1.011 450 L CA -1.113 53.720 54.840 -0.012 0.000 0.818 450 L CB 1.787 43.830 42.059 -0.026 0.000 1.316 450 L HN 0.472 nan 8.230 nan 0.000 0.432 451 A N 0.188 122.996 122.820 -0.020 0.000 2.515 451 A HA 0.722 5.053 4.320 0.020 0.000 0.298 451 A C -1.848 175.810 177.584 0.123 0.000 1.059 451 A CA -0.514 51.507 52.037 -0.025 0.000 0.698 451 A CB 1.089 20.055 19.000 -0.056 0.000 1.289 451 A HN 0.520 nan 8.150 nan 0.000 0.404 452 W N 0.951 122.169 121.300 -0.136 0.000 2.213 452 W HA 0.491 5.157 4.660 0.010 0.000 0.356 452 W C -1.972 174.454 176.519 -0.154 0.000 1.273 452 W CA -1.859 55.401 57.345 -0.143 0.000 1.391 452 W CB -0.156 29.230 29.460 -0.124 0.000 1.187 452 W HN 0.477 nan 8.180 nan 0.000 0.649 453 P HA -0.115 nan 4.420 nan 0.000 0.225 453 P C 1.160 178.464 177.300 0.007 0.000 1.148 453 P CA 2.001 65.097 63.100 -0.006 0.000 0.779 453 P CB 0.042 31.740 31.700 -0.004 0.000 0.780 454 T N -4.180 110.414 114.554 0.066 0.000 3.107 454 T HA 0.372 4.734 4.350 0.020 0.000 0.249 454 T C 0.931 175.645 174.700 0.024 0.000 1.096 454 T CA -0.265 61.870 62.100 0.058 0.000 1.012 454 T CB -0.535 68.388 68.868 0.092 0.000 0.977 454 T HN 0.011 nan 8.240 nan 0.000 0.527 455 A N 1.628 124.444 122.820 -0.007 0.000 2.540 455 A HA 0.330 4.662 4.320 0.020 0.000 0.239 455 A C 0.212 177.763 177.584 -0.055 0.000 1.061 455 A CA -0.133 51.870 52.037 -0.057 0.000 0.758 455 A CB 0.013 18.962 19.000 -0.085 0.000 0.991 455 A HN 0.582 nan 8.150 nan 0.000 0.502 456 Q N 1.756 121.523 119.800 -0.055 0.000 2.558 456 Q HA 0.430 4.782 4.340 0.020 0.000 0.252 456 Q C -1.353 174.663 176.000 0.027 0.000 1.015 456 Q CA 0.094 55.907 55.803 0.017 0.000 0.720 456 Q CB 1.331 30.105 28.738 0.060 0.000 1.215 456 Q HN 0.735 nan 8.270 nan 0.000 0.500 457 I N 1.683 122.274 120.570 0.035 0.000 2.328 457 I HA 0.778 4.960 4.170 0.020 0.000 0.287 457 I C -0.166 175.981 176.117 0.049 0.000 1.012 457 I CA -0.553 60.748 61.300 0.002 0.000 1.195 457 I CB 1.236 39.176 38.000 -0.100 0.000 1.350 457 I HN 0.467 nan 8.210 nan 0.000 0.464 458 A N 4.620 127.536 122.820 0.160 0.000 2.610 458 A HA 0.548 4.880 4.320 0.020 0.000 0.291 458 A C 0.367 178.012 177.584 0.102 0.000 1.086 458 A CA -0.522 51.591 52.037 0.127 0.000 0.677 458 A CB 1.106 20.204 19.000 0.164 0.000 1.278 458 A HN 0.325 nan 8.150 nan 0.000 0.414 459 V N 0.406 120.342 119.914 0.037 0.000 2.343 459 V HA -0.036 4.096 4.120 0.020 0.000 0.247 459 V C 0.965 177.035 176.094 -0.040 0.000 1.051 459 V CA 2.762 65.069 62.300 0.011 0.000 1.036 459 V CB -1.111 30.705 31.823 -0.012 0.000 0.654 459 V HN 0.940 nan 8.190 nan 0.000 0.451 460 M N -2.779 116.723 119.600 -0.164 0.000 2.949 460 M HA 0.655 5.147 4.480 0.020 0.000 0.270 460 M C -0.134 175.787 176.300 -0.631 0.000 1.221 460 M CA -0.447 54.630 55.300 -0.372 0.000 0.818 460 M CB 1.349 33.833 32.600 -0.193 0.000 1.635 460 M HN -0.033 nan 8.290 nan 0.000 0.492 461 G N 0.093 108.445 108.800 -0.748 0.000 2.614 461 G HA2 0.443 4.415 3.960 0.020 0.000 0.239 461 G HA3 0.443 4.415 3.960 0.020 0.000 0.239 461 G C 0.787 175.539 174.900 -0.246 0.000 1.240 461 G CA -0.116 44.668 45.100 -0.526 0.000 0.842 461 G HN 1.073 nan 8.290 nan 0.000 0.584 462 A N 0.928 123.691 122.820 -0.095 0.000 1.940 462 A HA -0.127 4.205 4.320 0.020 0.000 0.219 462 A C 2.755 180.248 177.584 -0.152 0.000 1.176 462 A CA 2.800 54.773 52.037 -0.105 0.000 0.631 462 A CB -0.817 18.275 19.000 0.155 0.000 0.814 462 A HN 1.326 nan 8.150 nan 0.000 0.446 463 S N -0.462 115.194 115.700 -0.074 0.000 2.356 463 S HA 0.001 4.483 4.470 0.020 0.000 0.223 463 S C 2.091 176.647 174.600 -0.073 0.000 1.032 463 S CA 1.489 59.656 58.200 -0.055 0.000 1.005 463 S CB -1.305 61.881 63.200 -0.024 0.000 0.867 463 S HN 0.709 nan 8.310 nan 0.000 0.449 464 G N 1.305 110.066 108.800 -0.065 0.000 2.408 464 G HA2 0.120 4.092 3.960 0.020 0.000 0.217 464 G HA3 0.120 4.092 3.960 0.020 0.000 0.217 464 G C 1.678 176.599 174.900 0.035 0.000 1.150 464 G CA 0.825 45.921 45.100 -0.008 0.000 0.776 464 G HN 0.811 nan 8.290 nan 0.000 0.542 465 A N 0.710 123.453 122.820 -0.128 0.000 1.898 465 A HA 0.049 4.381 4.320 0.020 0.000 0.216 465 A C 2.696 180.168 177.584 -0.187 0.000 1.181 465 A CA 2.354 54.258 52.037 -0.222 0.000 0.620 465 A CB -0.802 17.758 19.000 -0.734 0.000 0.819 465 A HN 0.851 nan 8.150 nan 0.000 0.442 466 V N -1.566 118.224 119.914 -0.206 0.000 2.490 466 V HA -0.069 4.063 4.120 0.020 0.000 0.250 466 V C 2.362 178.476 176.094 0.033 0.000 1.061 466 V CA 1.871 64.176 62.300 0.009 0.000 1.064 466 V CB -1.938 29.936 31.823 0.085 0.000 0.670 466 V HN 0.405 nan 8.190 nan 0.000 0.461 467 G N 0.159 108.905 108.800 -0.090 0.000 2.491 467 G HA2 -0.235 3.737 3.960 0.020 0.000 0.218 467 G HA3 -0.235 3.737 3.960 0.020 0.000 0.218 467 G C 1.318 176.051 174.900 -0.279 0.000 1.180 467 G CA 1.509 46.467 45.100 -0.235 0.000 0.774 467 G HN 0.567 nan 8.290 nan 0.000 0.562 468 F N -0.040 119.866 119.950 -0.074 0.000 2.094 468 F HA 0.080 4.618 4.527 0.018 0.000 0.291 468 F C 2.812 178.551 175.800 -0.102 0.000 1.109 468 F CA 0.552 58.505 58.000 -0.077 0.000 1.221 468 F CB -0.949 37.999 39.000 -0.086 0.000 1.014 468 F HN -0.043 nan 8.300 nan 0.000 0.473 469 V N -1.303 118.629 119.914 0.031 0.000 2.594 469 V HA -0.266 3.865 4.120 0.020 0.000 0.253 469 V C 0.212 176.089 176.094 -0.363 0.000 1.069 469 V CA 1.670 63.849 62.300 -0.203 0.000 1.082 469 V CB -0.667 30.974 31.823 -0.305 0.000 0.680 469 V HN 0.418 nan 8.190 nan 0.000 0.469 470 Y N -1.422 118.892 120.300 0.023 0.000 2.578 470 Y HA 0.381 4.942 4.550 0.018 0.000 0.317 470 Y C 1.581 177.472 175.900 -0.015 0.000 0.940 470 Y CA -0.438 57.668 58.100 0.011 0.000 1.174 470 Y CB 0.052 38.517 38.460 0.008 0.000 1.198 470 Y HN -0.091 nan 8.280 nan 0.000 0.597 471 R N 0.208 120.753 120.500 0.076 0.000 2.148 471 R HA -0.162 4.190 4.340 0.020 0.000 0.227 471 R C 1.414 177.730 176.300 0.026 0.000 1.103 471 R CA 1.265 57.376 56.100 0.018 0.000 0.983 471 R CB 0.330 30.622 30.300 -0.014 0.000 0.874 471 R HN 0.449 nan 8.270 nan 0.000 0.451 472 Q N 0.637 120.466 119.800 0.048 0.000 1.998 472 Q HA -0.186 4.166 4.340 0.020 0.000 0.209 472 Q C 0.526 176.546 176.000 0.033 0.000 1.002 472 Q CA 1.705 57.532 55.803 0.040 0.000 0.858 472 Q CB -0.249 28.520 28.738 0.051 0.000 0.932 472 Q HN 0.355 nan 8.270 nan 0.000 0.416 485 D N 2.689 123.075 120.400 -0.024 0.000 2.269 485 D HA -0.021 4.631 4.640 0.020 0.000 0.208 485 D C 1.908 178.193 176.300 -0.025 0.000 0.963 485 D CA 0.969 54.955 54.000 -0.024 0.000 0.864 485 D CB 0.173 40.962 40.800 -0.019 0.000 0.936 485 D HN 0.388 nan 8.370 nan 0.000 0.505 486 K N -0.024 120.361 120.400 -0.024 0.000 2.148 486 K HA -0.062 4.269 4.320 0.020 0.000 0.204 486 K C 1.895 178.473 176.600 -0.036 0.000 1.050 486 K CA 0.325 56.597 56.287 -0.025 0.000 0.942 486 K CB 0.019 32.507 32.500 -0.022 0.000 0.724 486 K HN 0.091 nan 8.250 nan 0.000 0.446 487 L N 1.291 122.489 121.223 -0.043 0.000 2.072 487 L HA -0.071 4.280 4.340 0.020 0.000 0.205 487 L C 2.187 179.012 176.870 -0.075 0.000 1.079 487 L CA 1.389 56.191 54.840 -0.062 0.000 0.752 487 L CB -0.159 41.864 42.059 -0.060 0.000 0.906 487 L HN -0.022 nan 8.230 nan 0.000 0.436 488 R N -0.631 119.835 120.500 -0.055 0.000 2.091 488 R HA -0.125 4.227 4.340 0.020 0.000 0.238 488 R C 2.233 178.510 176.300 -0.039 0.000 1.136 488 R CA 1.860 57.931 56.100 -0.049 0.000 0.959 488 R CB -0.544 29.733 30.300 -0.038 0.000 0.856 488 R HN 0.400 nan 8.270 nan 0.000 0.437 489 L N -0.176 121.028 121.223 -0.030 0.000 2.093 489 L HA -0.129 4.222 4.340 0.020 0.000 0.208 489 L C 2.785 179.644 176.870 -0.018 0.000 1.085 489 L CA 1.075 55.905 54.840 -0.017 0.000 0.755 489 L CB -0.383 41.669 42.059 -0.011 0.000 0.904 489 L HN 0.189 nan 8.230 nan 0.000 0.435 490 R N 0.082 120.559 120.500 -0.038 0.000 2.073 490 R HA -0.148 4.204 4.340 0.020 0.000 0.229 490 R C 2.274 178.538 176.300 -0.060 0.000 1.120 490 R CA 1.147 57.221 56.100 -0.043 0.000 0.967 490 R CB -0.033 30.233 30.300 -0.057 0.000 0.862 490 R HN 0.166 nan 8.270 nan 0.000 0.436 491 L N 1.421 122.574 121.223 -0.117 0.000 2.093 491 L HA -0.105 4.247 4.340 0.020 0.000 0.208 491 L C 2.404 179.281 176.870 0.012 0.000 1.085 491 L CA 1.636 56.357 54.840 -0.198 0.000 0.755 491 L CB -0.877 40.933 42.059 -0.415 0.000 0.904 491 L HN 0.258 nan 8.230 nan 0.000 0.435 492 Q N -1.126 118.691 119.800 0.029 0.000 2.112 492 Q HA -0.283 4.069 4.340 0.020 0.000 0.206 492 Q C 2.239 178.314 176.000 0.126 0.000 0.987 492 Q CA 1.883 57.734 55.803 0.081 0.000 0.858 492 Q CB -0.065 28.694 28.738 0.036 0.000 0.905 492 Q HN 0.559 nan 8.270 nan 0.000 0.420 493 Q N 0.065 119.911 119.800 0.077 0.000 2.137 493 Q HA -0.152 4.200 4.340 0.020 0.000 0.198 493 Q C 1.648 177.703 176.000 0.091 0.000 0.960 493 Q CA 0.934 56.783 55.803 0.076 0.000 0.847 493 Q CB 0.246 29.009 28.738 0.041 0.000 0.915 493 Q HN 0.437 nan 8.270 nan 0.000 0.448 494 E N -0.383 119.868 120.200 0.085 0.000 2.051 494 E HA -0.227 4.134 4.350 0.020 0.000 0.192 494 E C 1.820 178.505 176.600 0.142 0.000 0.991 494 E CA 1.108 57.560 56.400 0.088 0.000 0.799 494 E CB -0.396 29.340 29.700 0.059 0.000 0.748 494 E HN 0.372 nan 8.360 nan 0.000 0.449 495 Y N 2.059 122.426 120.300 0.112 0.000 2.128 495 Y HA -0.293 4.267 4.550 0.017 0.000 0.284 495 Y C 2.394 178.344 175.900 0.082 0.000 1.154 495 Y CA 2.184 60.362 58.100 0.131 0.000 1.149 495 Y CB -0.098 38.468 38.460 0.176 0.000 0.976 495 Y HN -0.005 nan 8.280 nan 0.000 0.505 496 E N -0.109 120.247 120.200 0.261 0.000 2.058 496 E HA -0.238 4.124 4.350 0.020 0.000 0.194 496 E C 1.552 178.195 176.600 0.073 0.000 0.997 496 E CA 1.896 58.396 56.400 0.165 0.000 0.801 496 E CB -0.155 29.638 29.700 0.154 0.000 0.746 496 E HN 0.485 nan 8.360 nan 0.000 0.450 497 D N -1.218 119.219 120.400 0.061 0.000 2.347 497 D HA -0.038 4.613 4.640 0.020 0.000 0.215 497 D C 1.257 177.565 176.300 0.015 0.000 0.976 497 D CA 0.747 54.772 54.000 0.041 0.000 0.884 497 D CB 0.167 40.991 40.800 0.040 0.000 0.915 497 D HN 0.133 nan 8.370 nan 0.000 0.526 498 T N -0.507 114.031 114.554 -0.027 0.000 3.042 498 T HA 0.105 4.467 4.350 0.020 0.000 0.245 498 T C 1.238 175.875 174.700 -0.105 0.000 1.029 498 T CA 0.160 62.223 62.100 -0.061 0.000 1.120 498 T CB 0.741 69.566 68.868 -0.071 0.000 0.917 498 T HN -0.036 nan 8.240 nan 0.000 0.467 499 L N 0.134 121.241 121.223 -0.194 0.000 3.017 499 L HA 0.412 4.764 4.340 0.020 0.000 0.265 499 L C 0.070 176.867 176.870 -0.123 0.000 1.128 499 L CA 0.468 55.163 54.840 -0.242 0.000 0.984 499 L CB 0.517 42.228 42.059 -0.580 0.000 1.464 499 L HN -0.031 nan 8.230 nan 0.000 0.556 500 V N 3.819 123.704 119.914 -0.049 0.000 2.276 500 V HA 0.356 4.487 4.120 0.020 0.000 0.249 500 V C -0.011 176.124 176.094 0.068 0.000 1.160 500 V CA -0.166 62.179 62.300 0.075 0.000 1.042 500 V CB -1.102 30.830 31.823 0.181 0.000 1.224 500 V HN 0.596 nan 8.190 nan 0.000 0.496 501 N N 3.603 122.321 118.700 0.030 0.000 3.261 501 N HA 0.320 5.072 4.740 0.020 0.000 0.248 501 N C -2.953 172.479 175.510 -0.131 0.000 1.498 501 N CA -1.306 51.731 53.050 -0.022 0.000 0.884 501 N CB 1.904 40.437 38.487 0.077 0.000 1.428 501 N HN -0.030 nan 8.380 nan 0.000 0.517 502 P HA 0.086 nan 4.420 nan 0.000 0.227 502 P C 0.564 177.649 177.300 -0.359 0.000 1.161 502 P CA 0.936 63.778 63.100 -0.430 0.000 0.788 502 P CB -0.100 31.181 31.700 -0.698 0.000 0.822 503 Y N -0.933 119.357 120.300 -0.018 0.000 2.269 503 Y HA -0.087 4.473 4.550 0.016 0.000 0.294 503 Y C 2.386 178.254 175.900 -0.052 0.000 1.120 503 Y CA 0.550 58.633 58.100 -0.030 0.000 1.159 503 Y CB -1.581 36.862 38.460 -0.029 0.000 1.024 503 Y HN -0.276 nan 8.280 nan 0.000 0.532 504 V N 0.213 120.166 119.914 0.064 0.000 2.287 504 V HA -0.348 3.784 4.120 0.020 0.000 0.248 504 V C 2.579 178.623 176.094 -0.084 0.000 1.053 504 V CA 1.895 64.182 62.300 -0.021 0.000 1.027 504 V CB -1.504 30.292 31.823 -0.045 0.000 0.646 504 V HN 0.439 nan 8.190 nan 0.000 0.447 505 A N 0.152 122.927 122.820 -0.074 0.000 1.883 505 A HA -0.157 4.175 4.320 0.020 0.000 0.217 505 A C 2.464 180.008 177.584 -0.066 0.000 1.186 505 A CA 2.357 54.353 52.037 -0.069 0.000 0.624 505 A CB -0.955 18.052 19.000 0.012 0.000 0.822 505 A HN 0.612 nan 8.150 nan 0.000 0.444 506 A N -0.186 122.621 122.820 -0.022 0.000 1.908 506 A HA -0.234 4.098 4.320 0.020 0.000 0.218 506 A C 1.898 179.479 177.584 -0.005 0.000 1.181 506 A CA 1.859 53.905 52.037 0.016 0.000 0.627 506 A CB -0.633 18.404 19.000 0.062 0.000 0.818 506 A HN 0.658 nan 8.150 nan 0.000 0.445 507 E N -0.624 119.564 120.200 -0.020 0.000 2.204 507 E HA -0.143 4.218 4.350 0.020 0.000 0.195 507 E C 1.803 178.325 176.600 -0.129 0.000 0.990 507 E CA 0.803 57.173 56.400 -0.050 0.000 0.821 507 E CB -0.076 29.603 29.700 -0.035 0.000 0.750 507 E HN 0.452 nan 8.360 nan 0.000 0.477 508 R N -0.379 119.957 120.500 -0.273 0.000 2.313 508 R HA 0.075 4.427 4.340 0.020 0.000 0.199 508 R C 1.280 177.393 176.300 -0.312 0.000 0.958 508 R CA 0.775 56.609 56.100 -0.443 0.000 1.047 508 R CB 0.236 29.911 30.300 -1.041 0.000 0.955 508 R HN 0.285 nan 8.270 nan 0.000 0.481 509 G N 0.922 109.647 108.800 -0.124 0.000 2.162 509 G HA2 -0.341 3.630 3.960 0.020 0.000 0.260 509 G HA3 -0.341 3.630 3.960 0.020 0.000 0.260 509 G C 0.739 175.750 174.900 0.186 0.000 0.976 509 G CA 0.392 45.515 45.100 0.037 0.000 0.655 509 G HN 0.516 nan 8.290 nan 0.000 0.533 510 Y N -0.681 119.657 120.300 0.064 0.000 2.333 510 Y HA 0.148 4.709 4.550 0.018 0.000 0.290 510 Y C 1.444 177.403 175.900 0.099 0.000 1.144 510 Y CA 0.766 58.927 58.100 0.101 0.000 1.228 510 Y CB 0.324 38.855 38.460 0.120 0.000 0.985 510 Y HN 0.207 nan 8.280 nan 0.000 0.542 511 V N 0.044 120.085 119.914 0.212 0.000 2.444 511 V HA 0.233 4.365 4.120 0.020 0.000 0.294 511 V C 0.883 177.035 176.094 0.097 0.000 1.022 511 V CA -0.187 62.189 62.300 0.125 0.000 0.850 511 V CB 1.323 33.189 31.823 0.071 0.000 0.992 511 V HN 0.332 nan 8.190 nan 0.000 0.426 512 G N 3.535 112.394 108.800 0.097 0.000 2.464 512 G HA2 0.365 4.337 3.960 0.020 0.000 0.217 512 G HA3 0.365 4.337 3.960 0.020 0.000 0.217 512 G C 0.457 175.412 174.900 0.093 0.000 1.138 512 G CA 0.852 46.011 45.100 0.098 0.000 0.793 512 G HN 1.041 nan 8.290 nan 0.000 0.539 513 A N -0.389 122.467 122.820 0.060 0.000 2.465 513 A HA 0.568 4.900 4.320 0.020 0.000 0.292 513 A C -1.184 176.376 177.584 -0.040 0.000 1.041 513 A CA -0.434 51.618 52.037 0.025 0.000 0.718 513 A CB 1.609 20.626 19.000 0.029 0.000 1.266 513 A HN 0.276 nan 8.150 nan 0.000 0.403 514 V N 4.077 123.979 119.914 -0.020 0.000 2.406 514 V HA 0.521 4.653 4.120 0.020 0.000 0.272 514 V C 0.223 176.272 176.094 -0.075 0.000 1.043 514 V CA 0.032 62.305 62.300 -0.045 0.000 0.915 514 V CB 0.344 32.141 31.823 -0.044 0.000 0.988 514 V HN 0.789 nan 8.190 nan 0.000 0.466 515 I N 2.991 123.488 120.570 -0.121 0.000 2.785 515 I HA 0.732 4.913 4.170 0.020 0.000 0.302 515 I C -2.903 173.033 176.117 -0.302 0.000 1.069 515 I CA -3.065 58.087 61.300 -0.247 0.000 1.045 515 I CB 2.449 40.182 38.000 -0.446 0.000 1.236 515 I HN 0.306 nan 8.210 nan 0.000 0.429 516 P HA 0.220 nan 4.420 nan 0.000 0.267 516 P C -2.206 174.733 177.300 -0.602 0.000 1.205 516 P CA -1.009 61.771 63.100 -0.533 0.000 0.765 516 P CB 0.190 31.473 31.700 -0.695 0.000 0.828 517 P HA -0.248 nan 4.420 nan 0.000 0.217 517 P C 1.413 178.350 177.300 -0.605 0.000 1.148 517 P CA 1.832 64.051 63.100 -1.468 0.000 0.834 517 P CB -0.314 30.213 31.700 -1.955 0.000 0.783 518 S N -2.169 113.331 115.700 -0.333 0.000 2.442 518 S HA -0.191 4.291 4.470 0.020 0.000 0.236 518 S C 1.585 176.282 174.600 0.161 0.000 1.007 518 S CA 1.105 59.271 58.200 -0.057 0.000 0.965 518 S CB -1.443 61.757 63.200 -0.000 0.000 0.773 518 S HN 0.237 nan 8.310 nan 0.000 0.504 519 H N 1.678 120.733 119.070 -0.025 0.000 2.555 519 H HA 0.229 4.798 4.556 0.022 0.000 0.269 519 H C 2.055 177.524 175.328 0.235 0.000 0.988 519 H CA 0.721 56.853 56.048 0.141 0.000 1.178 519 H CB -1.060 28.845 29.762 0.238 0.000 1.373 519 H HN 0.415 nan 8.280 nan 0.000 0.588 520 T N 0.462 115.177 114.554 0.268 0.000 2.624 520 T HA -0.277 4.085 4.350 0.020 0.000 0.268 520 T C 2.108 176.972 174.700 0.274 0.000 1.041 520 T CA 1.882 64.161 62.100 0.298 0.000 1.159 520 T CB -0.023 69.083 68.868 0.397 0.000 0.863 520 T HN 0.416 nan 8.240 nan 0.000 0.434 521 R N 0.797 121.422 120.500 0.208 0.000 2.091 521 R HA -0.094 4.257 4.340 0.020 0.000 0.238 521 R C 2.707 179.097 176.300 0.150 0.000 1.136 521 R CA 1.806 58.000 56.100 0.157 0.000 0.959 521 R CB -0.802 29.568 30.300 0.116 0.000 0.856 521 R HN 0.461 nan 8.270 nan 0.000 0.437 522 G N -0.514 108.377 108.800 0.151 0.000 2.402 522 G HA2 -0.267 3.705 3.960 0.020 0.000 0.216 522 G HA3 -0.267 3.705 3.960 0.020 0.000 0.216 522 G C 1.023 175.973 174.900 0.084 0.000 1.162 522 G CA 0.647 45.800 45.100 0.087 0.000 0.777 522 G HN 0.346 nan 8.290 nan 0.000 0.539 523 Y N 0.740 121.089 120.300 0.083 0.000 2.165 523 Y HA -0.083 4.480 4.550 0.022 0.000 0.286 523 Y C 2.760 178.707 175.900 0.079 0.000 1.155 523 Y CA 1.228 59.382 58.100 0.090 0.000 1.164 523 Y CB -0.173 38.360 38.460 0.122 0.000 0.978 523 Y HN 0.139 nan 8.280 nan 0.000 0.513 524 I N -1.103 119.611 120.570 0.240 0.000 2.252 524 I HA -0.239 3.943 4.170 0.020 0.000 0.245 524 I C 2.653 178.836 176.117 0.110 0.000 1.102 524 I CA 1.289 62.687 61.300 0.162 0.000 1.385 524 I CB -0.944 37.143 38.000 0.144 0.000 1.064 524 I HN 0.267 nan 8.210 nan 0.000 0.414 525 G N 0.435 109.289 108.800 0.091 0.000 2.446 525 G HA2 -0.243 3.728 3.960 0.020 0.000 0.217 525 G HA3 -0.243 3.728 3.960 0.020 0.000 0.217 525 G C 1.662 176.585 174.900 0.038 0.000 1.168 525 G CA 1.534 46.670 45.100 0.060 0.000 0.771 525 G HN 0.283 nan 8.290 nan 0.000 0.551 526 T N 1.540 116.103 114.554 0.015 0.000 2.777 526 T HA 0.072 4.433 4.350 0.020 0.000 0.266 526 T C 2.822 177.531 174.700 0.015 0.000 1.040 526 T CA 1.472 63.564 62.100 -0.013 0.000 1.141 526 T CB -0.359 68.460 68.868 -0.083 0.000 0.868 526 T HN 0.375 nan 8.240 nan 0.000 0.444 527 A N 1.302 124.150 122.820 0.046 0.000 1.877 527 A HA 0.021 4.353 4.320 0.020 0.000 0.216 527 A C 2.310 179.928 177.584 0.055 0.000 1.186 527 A CA 1.167 53.243 52.037 0.065 0.000 0.620 527 A CB -0.904 18.159 19.000 0.105 0.000 0.822 527 A HN 0.458 nan 8.150 nan 0.000 0.443 528 L N -1.003 120.255 121.223 0.059 0.000 2.042 528 L HA -0.219 4.133 4.340 0.020 0.000 0.210 528 L C 2.839 179.733 176.870 0.039 0.000 1.076 528 L CA 1.917 56.788 54.840 0.052 0.000 0.749 528 L CB -0.449 41.646 42.059 0.060 0.000 0.893 528 L HN 0.501 nan 8.230 nan 0.000 0.432 529 R N 0.305 120.824 120.500 0.032 0.000 2.066 529 R HA -0.201 4.150 4.340 0.020 0.000 0.232 529 R C 2.373 178.685 176.300 0.020 0.000 1.131 529 R CA 1.417 57.531 56.100 0.024 0.000 0.955 529 R CB -0.299 30.011 30.300 0.017 0.000 0.851 529 R HN 0.196 nan 8.270 nan 0.000 0.432 530 L N 1.142 122.377 121.223 0.020 0.000 2.042 530 L HA -0.129 4.223 4.340 0.020 0.000 0.210 530 L C 1.666 178.549 176.870 0.021 0.000 1.076 530 L CA 1.729 56.581 54.840 0.019 0.000 0.749 530 L CB -0.140 41.932 42.059 0.022 0.000 0.893 530 L HN 0.239 nan 8.230 nan 0.000 0.432 531 L N -0.220 121.018 121.223 0.025 0.000 2.629 531 L HA 0.049 4.401 4.340 0.020 0.000 0.230 531 L C 2.072 178.953 176.870 0.018 0.000 1.151 531 L CA 0.265 55.118 54.840 0.022 0.000 0.924 531 L CB -0.596 41.479 42.059 0.026 0.000 1.137 531 L HN 0.412 nan 8.230 nan 0.000 0.457 532 E N 1.026 121.237 120.200 0.019 0.000 2.338 532 E HA -0.170 4.192 4.350 0.020 0.000 0.197 532 E C 0.787 177.395 176.600 0.013 0.000 1.007 532 E CA 0.688 57.099 56.400 0.018 0.000 0.849 532 E CB 0.075 29.787 29.700 0.020 0.000 0.774 532 E HN 0.461 nan 8.360 nan 0.000 0.506 533 R N 1.176 121.683 120.500 0.010 0.000 2.795 533 R HA 0.259 4.611 4.340 0.020 0.000 0.320 533 R C -0.584 175.718 176.300 0.004 0.000 1.223 533 R CA -0.380 55.724 56.100 0.007 0.000 1.305 533 R CB 0.777 31.082 30.300 0.007 0.000 1.318 533 R HN -0.041 nan 8.270 nan 0.000 0.636 542 K N 0.175 120.517 120.400 -0.097 0.000 2.107 542 K HA -0.225 4.107 4.320 0.020 0.000 0.211 542 K C -0.126 176.492 176.600 0.031 0.000 1.049 542 K CA 2.553 58.791 56.287 -0.083 0.000 0.927 542 K CB -0.453 31.912 32.500 -0.225 0.000 0.714 542 K HN 0.881 nan 8.250 nan 0.000 0.452 543 H N -5.813 113.266 119.070 0.015 0.000 2.895 543 H HA 0.287 4.855 4.556 0.019 0.000 0.254 543 H C -0.320 175.035 175.328 0.045 0.000 1.361 543 H CA -0.531 55.532 56.048 0.024 0.000 1.396 543 H CB -0.023 29.744 29.762 0.010 0.000 1.848 543 H HN 0.042 nan 8.280 nan 0.000 0.468 544 G N -0.630 108.326 108.800 0.261 0.000 2.508 544 G HA2 0.252 4.223 3.960 0.020 0.000 0.278 544 G HA3 0.252 4.223 3.960 0.020 0.000 0.278 544 G C -0.431 174.607 174.900 0.229 0.000 1.389 544 G CA -0.488 44.764 45.100 0.253 0.000 1.050 544 G HN 0.901 nan 8.290 nan 0.000 0.522 545 N N -0.791 117.987 118.700 0.129 0.000 2.642 545 N HA 0.162 4.913 4.740 0.020 0.000 0.308 545 N C -0.115 175.282 175.510 -0.188 0.000 1.914 545 N CA -0.463 52.595 53.050 0.012 0.000 0.893 545 N CB 0.986 39.502 38.487 0.047 0.000 1.322 545 N HN 0.281 nan 8.380 nan 0.000 0.490 546 V N 2.685 122.239 119.914 -0.599 0.000 2.726 546 V HA -0.003 4.129 4.120 0.020 0.000 0.304 546 V C -1.872 174.016 176.094 -0.345 0.000 1.115 546 V CA -0.610 61.146 62.300 -0.908 0.000 1.264 546 V CB 0.335 31.537 31.823 -1.034 0.000 0.867 546 V HN 0.362 nan 8.190 nan 0.000 0.498 547 P HA 0.103 nan 4.420 nan 0.000 0.265 547 P C -0.623 176.615 177.300 -0.103 0.000 1.187 547 P CA -0.054 62.984 63.100 -0.102 0.000 0.766 547 P CB 0.508 32.180 31.700 -0.046 0.000 0.820 548 L N 0.000 121.179 121.223 -0.074 0.000 2.949 548 L HA 0.000 4.352 4.340 0.020 0.000 0.249 548 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 548 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 548 L HN 0.000 nan 8.230 nan 0.000 0.502