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 2qpm_1_A DATA FIRST_RESID 33 DATA SEQUENCE PWPASLAALA LDGKLRTDSN ATAAASTDFG NITSALPAAV LYPSSTADLV DATA SEQUENCE ALLSAANSTP GWPYTIAFRG RGHSLMGQAF APGGVVVNMA SLGDAAAPPR DATA SEQUENCE INVSADGRYV DAGGEQVWID VLRASLARGV APRSWTDYLY LTVGGTLSNA DATA SEQUENCE GISGQAFRHG PQISNVLEMD VITGHGEMVT CSKQLNADLF DAVLGGLGQF DATA SEQUENCE GVITRARIAV EPAPARARWV RLVYTDFAAF SADQERLTAP RXXXXXXSFG DATA SEQUENCE PMSYVEGSVF VNQSLATDLA NTGFFTDADV ARIVALAGER NATTVYSIEA DATA SEQUENCE TLNYDNATAA AAAVDQELAS VLGTLSYVEG FAFQRDVAYA AFLDRVHGEE DATA SEQUENCE VALNKLGLWR VPHPWLNMFV PRSRIADFDR GVFKGILQGT DIVGPLIVYP DATA SEQUENCE LNKSMWDDGM SAATPSEDVF YAVSLLFSSV APNDLARLQE QNRRILRFCD DATA SEQUENCE LAGIQYKTYA ARHTDRSDWV RHFGAAKWNR FVEMKNKYDP KRLLSPGQDI DATA SEQUENCE FN 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.524 177.300 0.373 0.000 1.155 33 P CA 0.000 63.255 63.100 0.258 0.000 0.800 33 P CB 0.000 31.797 31.700 0.161 0.000 0.726 34 W N 2.563 123.915 121.300 0.086 0.000 2.469 34 W HA 0.514 5.173 4.660 -0.002 0.000 0.320 34 W C -2.010 174.568 176.519 0.098 0.000 1.086 34 W CA -1.454 55.958 57.345 0.112 0.000 1.211 34 W CB 0.411 29.927 29.460 0.092 0.000 1.298 34 W HN 0.184 nan 8.180 nan 0.000 0.525 35 P HA 0.158 nan 4.420 nan 0.000 0.271 35 P C 0.524 177.944 177.300 0.201 0.000 1.218 35 P CA 0.083 63.289 63.100 0.177 0.000 0.780 35 P CB 0.971 32.733 31.700 0.103 0.000 0.901 36 A N 2.365 125.271 122.820 0.143 0.000 1.884 36 A HA -0.250 4.071 4.320 0.002 0.000 0.219 36 A C 2.205 179.868 177.584 0.131 0.000 1.197 36 A CA 2.654 54.767 52.037 0.126 0.000 0.637 36 A CB -1.823 17.228 19.000 0.084 0.000 0.827 36 A HN 0.642 nan 8.150 nan 0.000 0.450 37 S N -0.482 115.281 115.700 0.105 0.000 2.383 37 S HA -0.169 4.302 4.470 0.002 0.000 0.229 37 S C 1.816 176.494 174.600 0.129 0.000 1.030 37 S CA 1.567 59.823 58.200 0.094 0.000 1.002 37 S CB -0.627 62.609 63.200 0.060 0.000 0.829 37 S HN 0.447 nan 8.310 nan 0.000 0.467 38 L N 1.977 123.298 121.223 0.163 0.000 2.072 38 L HA 0.245 4.586 4.340 0.002 0.000 0.205 38 L C 2.690 179.805 176.870 0.408 0.000 1.079 38 L CA 1.584 56.552 54.840 0.213 0.000 0.752 38 L CB -1.195 40.943 42.059 0.133 0.000 0.906 38 L HN 0.337 nan 8.230 nan 0.000 0.436 39 A N -0.513 122.581 122.820 0.457 0.000 1.933 39 A HA -0.090 4.231 4.320 0.002 0.000 0.218 39 A C 2.448 180.153 177.584 0.203 0.000 1.175 39 A CA 1.594 53.856 52.037 0.376 0.000 0.628 39 A CB -1.111 18.021 19.000 0.220 0.000 0.814 39 A HN 0.541 nan 8.150 nan 0.000 0.444 40 A N -0.047 122.871 122.820 0.164 0.000 1.940 40 A HA -0.100 4.221 4.320 0.002 0.000 0.219 40 A C 2.131 179.785 177.584 0.116 0.000 1.176 40 A CA 1.580 53.683 52.037 0.110 0.000 0.631 40 A CB -0.618 18.437 19.000 0.091 0.000 0.814 40 A HN 0.503 nan 8.150 nan 0.000 0.446 41 L N -1.065 120.250 121.223 0.153 0.000 2.093 41 L HA -0.176 4.165 4.340 0.002 0.000 0.208 41 L C 3.083 180.047 176.870 0.157 0.000 1.085 41 L CA 0.996 55.926 54.840 0.149 0.000 0.755 41 L CB -0.641 41.515 42.059 0.161 0.000 0.904 41 L HN 0.442 nan 8.230 nan 0.000 0.435 42 A N 0.251 123.188 122.820 0.195 0.000 1.873 42 A HA -0.149 4.172 4.320 0.002 0.000 0.215 42 A C 2.286 179.911 177.584 0.068 0.000 1.186 42 A CA 1.263 53.385 52.037 0.143 0.000 0.616 42 A CB -0.687 18.375 19.000 0.104 0.000 0.823 42 A HN 0.310 nan 8.150 nan 0.000 0.442 43 L N -0.286 120.968 121.223 0.053 0.000 2.012 43 L HA -0.210 4.131 4.340 0.002 0.000 0.210 43 L C 1.495 178.386 176.870 0.035 0.000 1.073 43 L CA 1.638 56.495 54.840 0.028 0.000 0.748 43 L CB -0.618 41.457 42.059 0.026 0.000 0.891 43 L HN 0.329 nan 8.230 nan 0.000 0.431 44 D N -0.116 120.315 120.400 0.052 0.000 2.378 44 D HA 0.012 4.653 4.640 0.002 0.000 0.227 44 D C 1.544 177.873 176.300 0.049 0.000 1.012 44 D CA 0.976 55.005 54.000 0.048 0.000 0.905 44 D CB -0.032 40.802 40.800 0.057 0.000 0.895 44 D HN 0.442 nan 8.370 nan 0.000 0.532 45 G N 0.889 109.722 108.800 0.057 0.000 2.155 45 G HA2 -0.415 3.546 3.960 0.002 0.000 0.257 45 G HA3 -0.415 3.546 3.960 0.002 0.000 0.257 45 G C 1.190 176.146 174.900 0.093 0.000 0.983 45 G CA 0.682 45.815 45.100 0.056 0.000 0.676 45 G HN 0.380 nan 8.290 nan 0.000 0.528 46 K N -1.116 119.359 120.400 0.126 0.000 2.167 46 K HA 0.221 4.542 4.320 0.002 0.000 0.203 46 K C 1.008 177.759 176.600 0.252 0.000 1.052 46 K CA 0.446 56.849 56.287 0.193 0.000 0.956 46 K CB 0.167 32.762 32.500 0.158 0.000 0.735 46 K HN 0.296 nan 8.250 nan 0.000 0.451 47 L N 2.738 124.076 121.223 0.191 0.000 2.288 47 L HA 0.235 4.576 4.340 0.002 0.000 0.283 47 L C -0.707 176.264 176.870 0.168 0.000 1.072 47 L CA 0.148 55.093 54.840 0.176 0.000 0.862 47 L CB 0.179 42.352 42.059 0.190 0.000 1.245 47 L HN 0.069 nan 8.230 nan 0.000 0.432 48 R N 1.875 122.495 120.500 0.199 0.000 2.643 48 R HA 0.538 4.879 4.340 0.002 0.000 0.272 48 R C 0.807 177.175 176.300 0.112 0.000 0.995 48 R CA 0.002 56.204 56.100 0.170 0.000 1.032 48 R CB 1.389 31.841 30.300 0.254 0.000 1.126 48 R HN 0.603 nan 8.270 nan 0.000 0.505 49 T N -4.211 110.391 114.554 0.080 0.000 3.087 49 T HA 0.009 4.360 4.350 0.002 0.000 0.283 49 T C 0.148 174.874 174.700 0.043 0.000 0.956 49 T CA -0.605 61.524 62.100 0.049 0.000 0.894 49 T CB -0.066 68.821 68.868 0.033 0.000 1.160 49 T HN 0.674 nan 8.240 nan 0.000 0.532 50 D N 2.759 123.191 120.400 0.053 0.000 2.449 50 D HA -0.018 4.623 4.640 0.002 0.000 0.236 50 D C 1.438 177.761 176.300 0.039 0.000 1.149 50 D CA 0.563 54.587 54.000 0.039 0.000 0.878 50 D CB 1.361 42.184 40.800 0.038 0.000 1.198 50 D HN 0.314 nan 8.370 nan 0.000 0.446 51 S N 2.594 118.309 115.700 0.025 0.000 2.402 51 S HA -0.308 4.163 4.470 0.002 0.000 0.233 51 S C 1.281 175.897 174.600 0.027 0.000 1.030 51 S CA 1.349 59.560 58.200 0.019 0.000 1.003 51 S CB -0.516 62.690 63.200 0.010 0.000 0.813 51 S HN 0.552 nan 8.310 nan 0.000 0.477 52 N N 2.766 121.487 118.700 0.035 0.000 2.120 52 N HA 0.132 4.873 4.740 0.002 0.000 0.188 52 N C 1.951 177.506 175.510 0.074 0.000 1.024 52 N CA 1.437 54.514 53.050 0.045 0.000 0.852 52 N CB -0.731 37.779 38.487 0.038 0.000 1.003 52 N HN 0.599 nan 8.380 nan 0.000 0.424 53 A N 0.372 123.252 122.820 0.101 0.000 1.854 53 A HA -0.134 4.187 4.320 0.002 0.000 0.214 53 A C 2.343 179.986 177.584 0.100 0.000 1.192 53 A CA 2.166 54.305 52.037 0.170 0.000 0.611 53 A CB -1.466 17.683 19.000 0.248 0.000 0.832 53 A HN 0.463 nan 8.150 nan 0.000 0.442 54 T N -1.634 112.953 114.554 0.055 0.000 2.759 54 T HA -0.035 4.316 4.350 0.002 0.000 0.269 54 T C 1.907 176.600 174.700 -0.013 0.000 1.042 54 T CA 1.887 63.993 62.100 0.010 0.000 1.140 54 T CB -0.647 68.219 68.868 -0.003 0.000 0.864 54 T HN 0.586 nan 8.240 nan 0.000 0.455 55 A N 1.998 124.819 122.820 0.000 0.000 1.873 55 A HA 0.364 4.685 4.320 0.002 0.000 0.215 55 A C 2.857 180.439 177.584 -0.003 0.000 1.186 55 A CA 1.840 53.868 52.037 -0.016 0.000 0.616 55 A CB -1.420 17.579 19.000 -0.000 0.000 0.823 55 A HN 0.784 nan 8.150 nan 0.000 0.442 56 A N -0.508 122.336 122.820 0.040 0.000 1.972 56 A HA 0.247 4.568 4.320 0.002 0.000 0.219 56 A C 2.103 179.730 177.584 0.071 0.000 1.169 56 A CA 1.749 53.828 52.037 0.069 0.000 0.635 56 A CB -0.618 18.448 19.000 0.109 0.000 0.810 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 A N -0.152 122.695 122.820 0.045 0.000 2.379 57 A HA 0.356 4.677 4.320 0.002 0.000 0.236 57 A C 1.719 179.293 177.584 -0.016 0.000 1.272 57 A CA 0.924 52.994 52.037 0.055 0.000 0.886 57 A CB -0.455 18.561 19.000 0.026 0.000 0.962 57 A HN 0.797 nan 8.150 nan 0.000 0.504 58 S N -1.004 114.612 115.700 -0.140 0.000 2.523 58 S HA 0.147 4.618 4.470 0.002 0.000 0.217 58 S C 0.743 174.925 174.600 -0.697 0.000 0.996 58 S CA 0.536 58.444 58.200 -0.486 0.000 0.921 58 S CB -0.377 62.628 63.200 -0.324 0.000 0.829 58 S HN 0.591 nan 8.310 nan 0.000 0.495 59 T N 0.323 114.803 114.554 -0.123 0.000 2.916 59 T HA 0.739 5.090 4.350 0.002 0.000 0.292 59 T C -1.410 173.546 174.700 0.427 0.000 1.064 59 T CA -0.576 61.610 62.100 0.144 0.000 1.011 59 T CB 2.064 70.964 68.868 0.054 0.000 1.152 59 T HN 0.304 nan 8.240 nan 0.000 0.510 60 D N -0.351 120.262 120.400 0.355 0.000 2.744 60 D HA 0.324 4.965 4.640 0.002 0.000 0.304 60 D C 0.459 176.788 176.300 0.048 0.000 1.179 60 D CA -1.234 52.870 54.000 0.172 0.000 1.024 60 D CB 0.117 40.928 40.800 0.018 0.000 1.453 60 D HN 0.363 nan 8.370 nan 0.000 0.529 61 F N 0.739 120.569 119.950 -0.201 0.000 2.202 61 F HA 0.069 4.596 4.527 0.000 0.000 0.301 61 F C 2.115 177.765 175.800 -0.250 0.000 1.082 61 F CA 2.328 60.124 58.000 -0.339 0.000 1.313 61 F CB -0.426 38.198 39.000 -0.626 0.000 1.024 61 F HN 0.475 nan 8.300 nan 0.000 0.495 62 G N -0.182 108.500 108.800 -0.196 0.000 2.442 62 G HA2 -0.377 3.584 3.960 0.002 0.000 0.219 62 G HA3 -0.377 3.584 3.960 0.002 0.000 0.219 62 G C 0.980 175.702 174.900 -0.296 0.000 1.141 62 G CA 0.935 45.876 45.100 -0.265 0.000 0.763 62 G HN 0.650 nan 8.290 nan 0.000 0.554 63 N N -1.154 117.428 118.700 -0.196 0.000 2.725 63 N HA -0.184 4.557 4.740 0.002 0.000 0.249 63 N C 0.937 176.364 175.510 -0.139 0.000 1.103 63 N CA 0.587 53.533 53.050 -0.173 0.000 0.707 63 N CB -0.666 37.643 38.487 -0.297 0.000 1.043 63 N HN 0.471 nan 8.380 nan 0.000 0.553 64 I N -1.631 118.889 120.570 -0.084 0.000 3.812 64 I HA 0.057 4.228 4.170 0.002 0.000 0.292 64 I C 1.089 177.205 176.117 -0.001 0.000 1.206 64 I CA 0.501 61.764 61.300 -0.062 0.000 1.370 64 I CB 0.940 38.897 38.000 -0.072 0.000 1.328 64 I HN 0.160 nan 8.210 nan 0.000 0.453 65 T N 0.287 114.882 114.554 0.068 0.000 2.924 65 T HA 0.628 4.979 4.350 0.002 0.000 0.291 65 T C -0.724 174.132 174.700 0.260 0.000 1.045 65 T CA -0.424 61.763 62.100 0.145 0.000 1.015 65 T CB 1.351 70.326 68.868 0.179 0.000 1.103 65 T HN 0.246 nan 8.240 nan 0.000 0.496 66 S N 0.989 116.760 115.700 0.118 0.000 2.556 66 S HA 0.874 5.345 4.470 0.002 0.000 0.271 66 S C -1.268 173.141 174.600 -0.318 0.000 1.135 66 S CA -0.737 57.337 58.200 -0.210 0.000 0.858 66 S CB 1.590 64.685 63.200 -0.175 0.000 1.114 66 S HN 1.351 nan 8.310 nan 0.000 0.468 67 A N 1.977 124.378 122.820 -0.698 0.000 2.500 67 A HA 0.575 4.896 4.320 0.002 0.000 0.288 67 A C -1.075 176.278 177.584 -0.384 0.000 1.045 67 A CA -0.678 51.134 52.037 -0.376 0.000 0.830 67 A CB 0.544 19.455 19.000 -0.148 0.000 1.337 67 A HN 0.872 nan 8.150 nan 0.000 0.400 68 L N 4.561 125.659 121.223 -0.209 0.000 2.367 68 L HA 0.387 4.728 4.340 0.002 0.000 0.275 68 L C -1.717 175.104 176.870 -0.082 0.000 1.129 68 L CA -1.360 53.394 54.840 -0.144 0.000 0.839 68 L CB 1.045 43.051 42.059 -0.089 0.000 1.133 68 L HN 0.523 nan 8.230 nan 0.000 0.453 69 P HA 0.187 nan 4.420 nan 0.000 0.280 69 P C -0.208 177.084 177.300 -0.013 0.000 1.272 69 P CA -0.576 62.512 63.100 -0.019 0.000 0.819 69 P CB 1.642 33.331 31.700 -0.018 0.000 1.122 70 A N 0.894 123.714 122.820 -0.000 0.000 1.970 70 A HA 0.387 4.708 4.320 0.002 0.000 0.216 70 A C 1.071 178.624 177.584 -0.052 0.000 1.170 70 A CA 1.591 53.620 52.037 -0.013 0.000 0.645 70 A CB -0.711 18.294 19.000 0.008 0.000 0.816 70 A HN 0.791 nan 8.150 nan 0.000 0.447 71 A N -2.103 120.675 122.820 -0.070 0.000 2.610 71 A HA 0.596 4.917 4.320 0.002 0.000 0.291 71 A C -1.393 176.163 177.584 -0.047 0.000 1.086 71 A CA -0.349 51.658 52.037 -0.051 0.000 0.677 71 A CB 0.902 19.853 19.000 -0.081 0.000 1.278 71 A HN 0.481 nan 8.150 nan 0.000 0.414 72 V N 1.048 120.942 119.914 -0.033 0.000 2.540 72 V HA 0.553 4.674 4.120 0.002 0.000 0.302 72 V C -0.921 175.069 176.094 -0.174 0.000 1.035 72 V CA -0.477 61.741 62.300 -0.137 0.000 0.873 72 V CB 1.453 33.158 31.823 -0.197 0.000 0.992 72 V HN 0.854 nan 8.190 nan 0.000 0.428 73 L N 5.519 126.618 121.223 -0.208 0.000 2.282 73 L HA 0.542 4.883 4.340 0.002 0.000 0.288 73 L C -1.073 175.660 176.870 -0.229 0.000 1.033 73 L CA 0.086 54.864 54.840 -0.103 0.000 0.807 73 L CB 0.855 42.913 42.059 -0.002 0.000 1.209 73 L HN 0.590 nan 8.230 nan 0.000 0.423 74 Y N 6.576 126.917 120.300 0.068 0.000 2.960 74 Y HA 0.377 4.932 4.550 0.009 0.000 0.343 74 Y C -1.984 173.950 175.900 0.058 0.000 1.106 74 Y CA -2.356 55.782 58.100 0.063 0.000 1.221 74 Y CB -0.067 38.425 38.460 0.054 0.000 1.232 74 Y HN 0.521 nan 8.280 nan 0.000 0.577 75 P HA 0.002 nan 4.420 nan 0.000 0.268 75 P C 0.441 177.801 177.300 0.100 0.000 1.205 75 P CA 0.261 63.424 63.100 0.105 0.000 0.771 75 P CB 1.823 33.567 31.700 0.073 0.000 0.858 76 S N 0.762 116.509 115.700 0.079 0.000 2.512 76 S HA 0.171 4.642 4.470 0.002 0.000 0.216 76 S C 0.714 175.338 174.600 0.041 0.000 1.006 76 S CA 0.091 58.328 58.200 0.062 0.000 0.915 76 S CB -0.275 62.959 63.200 0.056 0.000 0.824 76 S HN 0.708 nan 8.310 nan 0.000 0.497 77 S N 0.376 116.098 115.700 0.036 0.000 2.625 77 S HA 0.451 4.922 4.470 0.002 0.000 0.271 77 S C 0.627 175.235 174.600 0.014 0.000 1.161 77 S CA 0.030 58.242 58.200 0.020 0.000 0.820 77 S CB 0.770 63.980 63.200 0.018 0.000 1.137 77 S HN 0.297 nan 8.310 nan 0.000 0.470 78 T N -1.501 113.052 114.554 -0.002 0.000 3.007 78 T HA 0.083 4.434 4.350 0.002 0.000 0.270 78 T C 1.901 176.597 174.700 -0.006 0.000 1.107 78 T CA 1.105 63.197 62.100 -0.014 0.000 1.118 78 T CB -0.781 68.070 68.868 -0.029 0.000 0.889 78 T HN 1.070 nan 8.240 nan 0.000 0.506 79 A N 2.301 125.123 122.820 0.004 0.000 1.933 79 A HA -0.084 4.237 4.320 0.002 0.000 0.218 79 A C 2.155 179.750 177.584 0.017 0.000 1.175 79 A CA 1.547 53.589 52.037 0.008 0.000 0.628 79 A CB -0.656 18.351 19.000 0.013 0.000 0.814 79 A HN 0.479 nan 8.150 nan 0.000 0.444 80 D N 0.073 120.489 120.400 0.028 0.000 2.218 80 D HA -0.088 4.553 4.640 0.002 0.000 0.204 80 D C 1.878 178.201 176.300 0.038 0.000 0.976 80 D CA 0.810 54.836 54.000 0.042 0.000 0.853 80 D CB -0.229 40.606 40.800 0.058 0.000 0.939 80 D HN 0.476 nan 8.370 nan 0.000 0.481 81 L N 0.172 121.410 121.223 0.025 0.000 2.072 81 L HA -0.095 4.246 4.340 0.002 0.000 0.205 81 L C 2.509 179.383 176.870 0.006 0.000 1.079 81 L CA 0.451 55.306 54.840 0.025 0.000 0.752 81 L CB -0.305 41.750 42.059 -0.007 0.000 0.906 81 L HN -0.076 nan 8.230 nan 0.000 0.436 82 V N 0.336 120.246 119.914 -0.006 0.000 2.295 82 V HA -0.314 3.807 4.120 0.002 0.000 0.246 82 V C 2.806 178.885 176.094 -0.024 0.000 1.049 82 V CA 1.831 64.121 62.300 -0.016 0.000 1.024 82 V CB -0.906 30.910 31.823 -0.012 0.000 0.648 82 V HN 0.477 nan 8.190 nan 0.000 0.447 83 A N 0.070 122.885 122.820 -0.008 0.000 1.859 83 A HA -0.267 4.054 4.320 0.002 0.000 0.217 83 A C 2.203 179.759 177.584 -0.047 0.000 1.198 83 A CA 2.462 54.495 52.037 -0.008 0.000 0.629 83 A CB -0.783 18.234 19.000 0.028 0.000 0.830 83 A HN 0.465 nan 8.150 nan 0.000 0.446 84 L N -0.240 120.962 121.223 -0.034 0.000 1.989 84 L HA -0.149 4.192 4.340 0.002 0.000 0.211 84 L C 2.356 179.085 176.870 -0.234 0.000 1.071 84 L CA 1.995 56.787 54.840 -0.080 0.000 0.749 84 L CB -0.551 41.514 42.059 0.010 0.000 0.890 84 L HN 0.423 nan 8.230 nan 0.000 0.431 85 L N -1.128 120.008 121.223 -0.146 0.000 2.131 85 L HA -0.169 4.172 4.340 0.002 0.000 0.210 85 L C 2.441 179.172 176.870 -0.230 0.000 1.092 85 L CA 1.240 55.970 54.840 -0.185 0.000 0.759 85 L CB -0.627 41.399 42.059 -0.056 0.000 0.903 85 L HN 0.267 nan 8.230 nan 0.000 0.435 86 S N -0.071 115.532 115.700 -0.161 0.000 2.368 86 S HA -0.108 4.363 4.470 0.002 0.000 0.224 86 S C 2.234 176.716 174.600 -0.198 0.000 1.029 86 S CA 1.035 59.158 58.200 -0.129 0.000 0.988 86 S CB -0.229 62.931 63.200 -0.068 0.000 0.838 86 S HN 0.485 nan 8.310 nan 0.000 0.462 87 A N 1.974 124.635 122.820 -0.265 0.000 1.865 87 A HA 0.015 4.336 4.320 0.002 0.000 0.217 87 A C 2.401 179.641 177.584 -0.573 0.000 1.191 87 A CA 1.876 53.729 52.037 -0.307 0.000 0.623 87 A CB -1.300 17.538 19.000 -0.271 0.000 0.826 87 A HN 0.525 nan 8.150 nan 0.000 0.444 88 A N -0.063 122.043 122.820 -1.191 0.000 1.940 88 A HA -0.244 4.077 4.320 0.002 0.000 0.219 88 A C 1.966 179.194 177.584 -0.593 0.000 1.176 88 A CA 2.290 53.365 52.037 -1.603 0.000 0.631 88 A CB -0.781 17.116 19.000 -1.838 0.000 0.814 88 A HN 0.662 nan 8.150 nan 0.000 0.446 89 N N 0.030 118.510 118.700 -0.367 0.000 2.216 89 N HA -0.133 4.608 4.740 0.002 0.000 0.183 89 N C 1.838 177.308 175.510 -0.067 0.000 1.017 89 N CA 2.076 55.039 53.050 -0.144 0.000 0.861 89 N CB -0.163 38.297 38.487 -0.045 0.000 0.986 89 N HN 0.472 nan 8.380 nan 0.000 0.428 90 S N -2.165 113.489 115.700 -0.077 0.000 2.458 90 S HA 0.067 4.538 4.470 0.002 0.000 0.223 90 S C 0.623 175.231 174.600 0.013 0.000 1.019 90 S CA 0.085 58.272 58.200 -0.023 0.000 0.937 90 S CB -0.530 62.658 63.200 -0.020 0.000 0.788 90 S HN 0.102 nan 8.310 nan 0.000 0.511 91 T N 5.173 119.745 114.554 0.029 0.000 2.775 91 T HA 0.361 4.712 4.350 0.002 0.000 0.287 91 T C -2.670 172.115 174.700 0.142 0.000 0.909 91 T CA -0.982 61.193 62.100 0.125 0.000 1.081 91 T CB 0.660 69.696 68.868 0.280 0.000 0.891 91 T HN 0.228 nan 8.240 nan 0.000 0.544 92 P HA 0.232 nan 4.420 nan 0.000 0.266 92 P C 1.106 178.459 177.300 0.088 0.000 1.195 92 P CA 0.608 63.755 63.100 0.078 0.000 0.768 92 P CB 0.410 32.140 31.700 0.051 0.000 0.838 93 G N 1.691 110.537 108.800 0.076 0.000 2.184 93 G HA2 -0.231 3.730 3.960 0.002 0.000 0.264 93 G HA3 -0.231 3.730 3.960 0.002 0.000 0.264 93 G C 0.013 174.937 174.900 0.041 0.000 0.975 93 G CA -0.428 44.697 45.100 0.041 0.000 0.642 93 G HN 0.644 nan 8.290 nan 0.000 0.536 94 W N 2.623 123.877 121.300 -0.077 0.000 2.534 94 W HA 0.264 4.922 4.660 -0.003 0.000 0.340 94 W C -1.151 175.269 176.519 -0.166 0.000 1.352 94 W CA -0.113 57.170 57.345 -0.103 0.000 1.305 94 W CB 0.559 29.987 29.460 -0.054 0.000 1.299 94 W HN 0.257 nan 8.180 nan 0.000 0.572 95 P HA 0.032 nan 4.420 nan 0.000 0.268 95 P C -0.977 175.925 177.300 -0.664 0.000 1.329 95 P CA 0.219 62.973 63.100 -0.577 0.000 0.899 95 P CB 0.138 31.442 31.700 -0.659 0.000 1.378 96 Y N 1.493 121.492 120.300 -0.502 0.000 2.385 96 Y HA 0.254 4.811 4.550 0.012 0.000 0.341 96 Y C 1.470 177.502 175.900 0.219 0.000 0.965 96 Y CA -0.748 57.237 58.100 -0.191 0.000 1.180 96 Y CB 0.318 38.537 38.460 -0.402 0.000 1.139 96 Y HN -0.156 nan 8.280 nan 0.000 0.502 97 T N 1.454 116.144 114.554 0.227 0.000 2.860 97 T HA 0.613 4.964 4.350 0.002 0.000 0.299 97 T C -0.129 174.646 174.700 0.125 0.000 1.045 97 T CA -0.465 61.729 62.100 0.158 0.000 1.071 97 T CB 0.803 69.719 68.868 0.079 0.000 0.985 97 T HN 0.463 nan 8.240 nan 0.000 0.537 98 I N 1.215 121.784 120.570 -0.001 0.000 2.498 98 I HA 0.613 4.784 4.170 0.002 0.000 0.290 98 I C 0.047 175.901 176.117 -0.439 0.000 1.032 98 I CA -1.247 59.959 61.300 -0.157 0.000 1.073 98 I CB 1.850 39.760 38.000 -0.150 0.000 1.251 98 I HN 0.935 nan 8.210 nan 0.000 0.426 99 A N 5.490 128.044 122.820 -0.443 0.000 2.354 99 A HA 0.886 5.207 4.320 0.002 0.000 0.321 99 A C -1.337 175.878 177.584 -0.614 0.000 1.125 99 A CA -0.368 51.367 52.037 -0.503 0.000 0.799 99 A CB 0.947 19.858 19.000 -0.148 0.000 1.293 99 A HN 0.499 nan 8.150 nan 0.000 0.452 100 F N 0.927 120.898 119.950 0.036 0.000 2.359 100 F HA 0.428 4.955 4.527 -0.001 0.000 0.370 100 F C 0.707 176.533 175.800 0.043 0.000 1.077 100 F CA -0.464 57.553 58.000 0.029 0.000 1.136 100 F CB 1.076 40.089 39.000 0.021 0.000 1.387 100 F HN 0.621 nan 8.300 nan 0.000 0.468 101 R N 1.525 122.124 120.500 0.165 0.000 2.351 101 R HA 0.342 4.683 4.340 0.002 0.000 0.318 101 R C 1.039 177.430 176.300 0.153 0.000 1.055 101 R CA 0.239 56.424 56.100 0.142 0.000 0.968 101 R CB 0.518 30.888 30.300 0.116 0.000 0.974 101 R HN 0.853 nan 8.270 nan 0.000 0.439 102 G N 3.203 112.100 108.800 0.162 0.000 2.624 102 G HA2 -0.081 3.880 3.960 0.002 0.000 0.216 102 G HA3 -0.081 3.880 3.960 0.002 0.000 0.216 102 G C 0.791 175.797 174.900 0.177 0.000 1.274 102 G CA 0.094 45.288 45.100 0.156 0.000 0.856 102 G HN 0.475 nan 8.290 nan 0.000 0.555 103 R N -0.195 120.442 120.500 0.228 0.000 2.549 103 R HA 0.241 4.582 4.340 0.002 0.000 0.361 103 R C 1.150 177.614 176.300 0.273 0.000 0.969 103 R CA 0.198 56.469 56.100 0.285 0.000 1.158 103 R CB 0.351 30.887 30.300 0.393 0.000 1.456 103 R HN 0.641 nan 8.270 nan 0.000 0.540 104 G N 1.337 110.262 108.800 0.208 0.000 2.221 104 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 104 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 104 G C 0.549 175.495 174.900 0.077 0.000 1.041 104 G CA 0.470 45.654 45.100 0.140 0.000 0.807 104 G HN 0.450 nan 8.290 nan 0.000 0.502 105 H N 0.087 119.229 119.070 0.120 0.000 2.556 105 H HA 0.157 4.714 4.556 0.001 0.000 0.268 105 H C 1.583 176.924 175.328 0.021 0.000 0.996 105 H CA 0.891 56.965 56.048 0.044 0.000 1.157 105 H CB 0.299 30.057 29.762 -0.007 0.000 1.355 105 H HN 0.453 nan 8.280 nan 0.000 0.597 106 S N 0.308 116.046 115.700 0.063 0.000 2.566 106 S HA -0.014 4.457 4.470 0.002 0.000 0.280 106 S C 1.703 176.284 174.600 -0.031 0.000 1.343 106 S CA -0.199 57.994 58.200 -0.012 0.000 1.036 106 S CB 0.821 63.951 63.200 -0.117 0.000 0.866 106 S HN 0.306 nan 8.310 nan 0.000 0.526 107 L N 1.000 122.197 121.223 -0.043 0.000 2.357 107 L HA 0.235 4.576 4.340 0.002 0.000 0.211 107 L C 0.784 177.598 176.870 -0.093 0.000 1.075 107 L CA 0.649 55.454 54.840 -0.057 0.000 0.830 107 L CB 0.002 42.052 42.059 -0.014 0.000 0.996 107 L HN 0.487 nan 8.230 nan 0.000 0.467 108 M N 0.156 119.686 119.600 -0.117 0.000 3.200 108 M HA 0.347 4.828 4.480 0.002 0.000 0.335 108 M C 0.736 176.918 176.300 -0.196 0.000 1.446 108 M CA -0.063 55.171 55.300 -0.111 0.000 0.691 108 M CB 0.272 32.831 32.600 -0.069 0.000 1.409 108 M HN 0.227 nan 8.290 nan 0.000 0.488 109 G N 1.052 109.557 108.800 -0.492 0.000 2.168 109 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 109 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 109 G C 0.729 175.211 174.900 -0.696 0.000 0.997 109 G CA 0.774 45.190 45.100 -1.141 0.000 0.708 109 G HN 0.504 nan 8.290 nan 0.000 0.520 110 Q N -0.452 119.120 119.800 -0.381 0.000 2.364 110 Q HA 0.322 4.663 4.340 0.002 0.000 0.209 110 Q C 2.642 178.547 176.000 -0.158 0.000 0.977 110 Q CA 1.793 57.495 55.803 -0.169 0.000 0.885 110 Q CB -0.069 28.628 28.738 -0.068 0.000 0.941 110 Q HN 0.954 nan 8.270 nan 0.000 0.464 111 A N -0.753 121.899 122.820 -0.279 0.000 2.387 111 A HA 0.215 4.536 4.320 0.002 0.000 0.234 111 A C -0.369 177.244 177.584 0.049 0.000 1.253 111 A CA -0.325 51.653 52.037 -0.098 0.000 0.894 111 A CB 0.219 19.199 19.000 -0.032 0.000 0.963 111 A HN 0.093 nan 8.150 nan 0.000 0.508 112 F N -0.419 119.534 119.950 0.005 0.000 2.370 112 F HA 0.588 5.116 4.527 0.002 0.000 0.324 112 F C 0.806 176.594 175.800 -0.021 0.000 1.116 112 F CA -1.534 56.463 58.000 -0.005 0.000 1.123 112 F CB 1.166 40.169 39.000 0.005 0.000 1.238 112 F HN 0.046 nan 8.300 nan 0.000 0.536 113 A N 2.499 125.433 122.820 0.189 0.000 3.159 113 A HA 0.558 4.879 4.320 0.002 0.000 0.330 113 A C -2.714 174.916 177.584 0.077 0.000 1.032 113 A CA -1.552 50.538 52.037 0.088 0.000 0.841 113 A CB -0.334 18.685 19.000 0.032 0.000 1.093 113 A HN 0.390 nan 8.150 nan 0.000 0.478 114 P HA 0.124 nan 4.420 nan 0.000 0.256 114 P C 1.226 178.554 177.300 0.048 0.000 1.173 114 P CA 2.308 65.437 63.100 0.049 0.000 0.768 114 P CB 0.409 32.147 31.700 0.063 0.000 0.758 115 G N 2.622 111.444 108.800 0.037 0.000 2.203 115 G HA2 -0.179 3.782 3.960 0.002 0.000 0.263 115 G HA3 -0.179 3.782 3.960 0.002 0.000 0.263 115 G C 0.608 175.593 174.900 0.141 0.000 1.012 115 G CA 0.165 45.305 45.100 0.065 0.000 0.749 115 G HN 0.835 nan 8.290 nan 0.000 0.512 116 G N -2.046 106.824 108.800 0.117 0.000 3.211 116 G HA2 0.703 4.664 3.960 0.002 0.000 0.167 116 G HA3 0.703 4.664 3.960 0.002 0.000 0.167 116 G C -0.769 174.160 174.900 0.048 0.000 1.212 116 G CA 0.068 45.272 45.100 0.173 0.000 0.928 116 G HN 0.878 nan 8.290 nan 0.000 0.607 117 V N 0.457 120.398 119.914 0.044 0.000 2.409 117 V HA 0.477 4.598 4.120 0.002 0.000 0.291 117 V C -0.437 175.638 176.094 -0.031 0.000 1.020 117 V CA -0.587 61.704 62.300 -0.015 0.000 0.848 117 V CB 1.430 33.257 31.823 0.007 0.000 0.990 117 V HN 0.387 nan 8.190 nan 0.000 0.430 118 V N 6.018 125.905 119.914 -0.045 0.000 2.370 118 V HA 0.322 4.443 4.120 0.002 0.000 0.279 118 V C 0.072 176.122 176.094 -0.073 0.000 1.029 118 V CA -0.501 61.769 62.300 -0.050 0.000 0.870 118 V CB 1.845 33.659 31.823 -0.015 0.000 0.984 118 V HN 0.628 nan 8.190 nan 0.000 0.451 119 V N 5.406 125.301 119.914 -0.032 0.000 2.408 119 V HA 0.179 4.300 4.120 0.002 0.000 0.267 119 V C 0.910 177.005 176.094 0.003 0.000 1.047 119 V CA -0.414 61.899 62.300 0.021 0.000 0.937 119 V CB 1.104 33.060 31.823 0.222 0.000 0.999 119 V HN 0.893 nan 8.190 nan 0.000 0.472 120 N N 6.144 124.767 118.700 -0.128 0.000 2.895 120 N HA 0.038 4.779 4.740 0.002 0.000 0.277 120 N C 1.288 176.816 175.510 0.031 0.000 1.185 120 N CA -0.442 52.552 53.050 -0.093 0.000 1.106 120 N CB 0.532 38.824 38.487 -0.325 0.000 1.422 120 N HN 0.570 nan 8.380 nan 0.000 0.521 121 M N 1.365 121.012 119.600 0.077 0.000 2.146 121 M HA -0.229 4.252 4.480 0.002 0.000 0.256 121 M C 2.090 178.432 176.300 0.071 0.000 1.075 121 M CA 1.238 56.585 55.300 0.078 0.000 1.082 121 M CB -1.591 31.061 32.600 0.086 0.000 1.355 121 M HN 0.539 nan 8.290 nan 0.000 0.402 122 A N -0.434 122.440 122.820 0.090 0.000 2.084 122 A HA -0.144 4.177 4.320 0.002 0.000 0.221 122 A C 2.435 180.078 177.584 0.098 0.000 1.161 122 A CA 2.064 54.156 52.037 0.092 0.000 0.653 122 A CB -0.789 18.282 19.000 0.118 0.000 0.802 122 A HN 0.541 nan 8.150 nan 0.000 0.457 123 S N -0.294 115.483 115.700 0.128 0.000 2.419 123 S HA -0.046 4.425 4.470 0.002 0.000 0.233 123 S C 1.578 176.232 174.600 0.090 0.000 1.016 123 S CA 1.071 59.357 58.200 0.144 0.000 0.974 123 S CB -0.392 62.943 63.200 0.226 0.000 0.786 123 S HN 0.582 nan 8.310 nan 0.000 0.492 124 L N 0.650 121.912 121.223 0.064 0.000 2.353 124 L HA -0.050 4.291 4.340 0.002 0.000 0.220 124 L C 2.016 178.900 176.870 0.023 0.000 1.133 124 L CA 0.891 55.752 54.840 0.036 0.000 0.798 124 L CB -0.427 41.640 42.059 0.014 0.000 0.922 124 L HN 0.382 nan 8.230 nan 0.000 0.445 125 G N -2.005 106.812 108.800 0.028 0.000 3.690 125 G HA2 0.004 3.965 3.960 0.002 0.000 0.283 125 G HA3 0.004 3.965 3.960 0.002 0.000 0.283 125 G C 0.611 175.525 174.900 0.023 0.000 1.057 125 G CA -0.271 44.839 45.100 0.016 0.000 0.821 125 G HN 0.140 nan 8.290 nan 0.000 0.526 126 D N 1.453 121.875 120.400 0.035 0.000 2.162 126 D HA 0.038 4.679 4.640 0.002 0.000 0.203 126 D C 1.852 178.165 176.300 0.022 0.000 0.967 126 D CA 0.491 54.511 54.000 0.033 0.000 0.840 126 D CB 0.153 40.978 40.800 0.043 0.000 0.972 126 D HN 0.293 nan 8.370 nan 0.000 0.482 127 A N 0.922 123.754 122.820 0.020 0.000 2.522 127 A HA 0.336 4.657 4.320 0.002 0.000 0.256 127 A C 1.380 178.969 177.584 0.009 0.000 1.086 127 A CA 0.442 52.488 52.037 0.014 0.000 0.763 127 A CB 0.379 19.387 19.000 0.014 0.000 1.024 127 A HN 0.161 nan 8.150 nan 0.000 0.502 128 A N 2.207 125.032 122.820 0.007 0.000 2.259 128 A HA 0.400 4.721 4.320 0.002 0.000 0.212 128 A C 1.062 178.647 177.584 0.001 0.000 1.178 128 A CA 1.567 53.607 52.037 0.004 0.000 0.734 128 A CB -0.546 18.457 19.000 0.004 0.000 0.774 128 A HN 2.389 nan 8.150 nan 0.000 0.481 129 A N -0.736 122.085 122.820 0.002 0.000 2.590 129 A HA 0.580 4.901 4.320 0.002 0.000 0.296 129 A C -3.031 174.554 177.584 0.002 0.000 1.050 129 A CA -0.994 51.043 52.037 0.001 0.000 0.697 129 A CB 0.420 19.420 19.000 0.001 0.000 1.277 129 A HN 0.108 nan 8.150 nan 0.000 0.411 130 P HA 0.466 nan 4.420 nan 0.000 0.274 130 P C -2.605 174.691 177.300 -0.006 0.000 1.246 130 P CA -0.869 62.229 63.100 -0.003 0.000 0.795 130 P CB -0.214 31.485 31.700 -0.003 0.000 1.006 131 P HA 0.099 nan 4.420 nan 0.000 0.268 131 P C 0.397 177.687 177.300 -0.017 0.000 1.208 131 P CA -0.081 63.012 63.100 -0.012 0.000 0.777 131 P CB 0.815 32.509 31.700 -0.011 0.000 0.875 132 R N 1.131 121.616 120.500 -0.025 0.000 2.312 132 R HA 0.342 4.683 4.340 0.002 0.000 0.205 132 R C 0.443 176.713 176.300 -0.049 0.000 0.904 132 R CA 0.080 56.158 56.100 -0.037 0.000 1.052 132 R CB -0.003 30.271 30.300 -0.042 0.000 1.014 132 R HN 0.533 nan 8.270 nan 0.000 0.503 133 I N 2.000 122.546 120.570 -0.040 0.000 2.468 133 I HA 0.263 4.434 4.170 0.002 0.000 0.285 133 I C -0.910 175.197 176.117 -0.017 0.000 1.039 133 I CA -0.660 60.615 61.300 -0.041 0.000 1.074 133 I CB 1.858 39.827 38.000 -0.051 0.000 1.228 133 I HN -0.198 nan 8.210 nan 0.000 0.436 134 N N 6.055 124.756 118.700 0.001 0.000 2.461 134 N HA 0.306 5.047 4.740 0.002 0.000 0.284 134 N C -0.696 174.831 175.510 0.030 0.000 1.049 134 N CA -0.442 52.616 53.050 0.014 0.000 0.889 134 N CB 2.900 41.401 38.487 0.024 0.000 1.365 134 N HN 0.163 nan 8.380 nan 0.000 0.499 135 V N 1.876 121.791 119.914 0.002 0.000 2.521 135 V HA 0.051 4.172 4.120 0.002 0.000 0.286 135 V C 1.206 177.246 176.094 -0.089 0.000 1.034 135 V CA -0.424 61.861 62.300 -0.025 0.000 1.045 135 V CB 0.602 32.407 31.823 -0.030 0.000 0.974 135 V HN 0.790 nan 8.190 nan 0.000 0.480 136 S N 4.765 120.325 115.700 -0.233 0.000 2.560 136 S HA 0.202 4.673 4.470 0.002 0.000 0.276 136 S C 1.416 175.854 174.600 -0.269 0.000 1.350 136 S CA 0.090 58.036 58.200 -0.424 0.000 1.024 136 S CB 1.004 63.419 63.200 -1.308 0.000 0.864 136 S HN 1.092 nan 8.310 nan 0.000 0.536 137 A N 1.761 124.461 122.820 -0.201 0.000 1.902 137 A HA -0.097 4.224 4.320 0.002 0.000 0.217 137 A C 1.693 179.195 177.584 -0.137 0.000 1.181 137 A CA 1.644 53.605 52.037 -0.126 0.000 0.623 137 A CB -1.213 17.738 19.000 -0.082 0.000 0.818 137 A HN 1.017 nan 8.150 nan 0.000 0.443 138 D N -1.840 118.449 120.400 -0.185 0.000 2.363 138 D HA 0.255 4.896 4.640 0.002 0.000 0.226 138 D C 1.178 177.384 176.300 -0.156 0.000 1.020 138 D CA 0.851 54.762 54.000 -0.148 0.000 0.892 138 D CB -0.798 39.923 40.800 -0.132 0.000 0.900 138 D HN 0.757 nan 8.370 nan 0.000 0.531 139 G N 0.695 109.373 108.800 -0.203 0.000 2.203 139 G HA2 -0.364 3.597 3.960 0.002 0.000 0.263 139 G HA3 -0.364 3.597 3.960 0.002 0.000 0.263 139 G C 1.119 175.932 174.900 -0.144 0.000 1.012 139 G CA 0.348 45.355 45.100 -0.156 0.000 0.749 139 G HN 0.344 nan 8.290 nan 0.000 0.512 140 R N -1.190 119.178 120.500 -0.219 0.000 2.280 140 R HA 0.264 4.605 4.340 0.002 0.000 0.195 140 R C 0.756 177.064 176.300 0.012 0.000 0.935 140 R CA 1.363 57.407 56.100 -0.095 0.000 1.033 140 R CB 0.013 30.286 30.300 -0.045 0.000 0.964 140 R HN 0.920 nan 8.270 nan 0.000 0.489 141 Y N -4.320 115.971 120.300 -0.016 0.000 2.713 141 Y HA 0.588 5.139 4.550 0.001 0.000 0.335 141 Y C -1.460 174.430 175.900 -0.018 0.000 1.222 141 Y CA -1.792 56.296 58.100 -0.019 0.000 1.061 141 Y CB 0.976 39.424 38.460 -0.019 0.000 1.314 141 Y HN -0.288 nan 8.280 nan 0.000 0.453 142 V N 2.035 122.143 119.914 0.323 0.000 2.638 142 V HA 0.497 4.618 4.120 0.002 0.000 0.306 142 V C -1.476 174.714 176.094 0.160 0.000 1.052 142 V CA -0.484 61.931 62.300 0.193 0.000 0.885 142 V CB 1.652 33.520 31.823 0.075 0.000 0.999 142 V HN 0.865 nan 8.190 nan 0.000 0.424 143 D N 5.315 125.797 120.400 0.138 0.000 2.225 143 D HA 0.696 5.337 4.640 0.002 0.000 0.248 143 D C -0.133 176.149 176.300 -0.029 0.000 1.096 143 D CA 0.338 54.359 54.000 0.036 0.000 0.863 143 D CB 1.937 42.767 40.800 0.050 0.000 1.156 143 D HN 0.895 nan 8.370 nan 0.000 0.450 144 A N 1.727 124.495 122.820 -0.087 0.000 2.422 144 A HA 0.666 4.987 4.320 0.002 0.000 0.302 144 A C 0.343 177.843 177.584 -0.140 0.000 1.041 144 A CA -0.741 51.213 52.037 -0.138 0.000 0.708 144 A CB 1.536 20.389 19.000 -0.245 0.000 1.257 144 A HN 0.465 nan 8.150 nan 0.000 0.414 145 G N 0.452 109.179 108.800 -0.121 0.000 2.491 145 G HA2 0.403 4.364 3.960 0.002 0.000 0.238 145 G HA3 0.403 4.364 3.960 0.002 0.000 0.238 145 G C 1.098 175.917 174.900 -0.135 0.000 1.277 145 G CA 0.237 45.274 45.100 -0.105 0.000 0.851 145 G HN 1.448 nan 8.290 nan 0.000 0.573 146 G N 0.888 109.619 108.800 -0.115 0.000 2.462 146 G HA2 -0.193 3.768 3.960 0.002 0.000 0.220 146 G HA3 -0.193 3.768 3.960 0.002 0.000 0.220 146 G C 1.447 176.290 174.900 -0.095 0.000 1.121 146 G CA 1.212 46.244 45.100 -0.114 0.000 0.758 146 G HN 0.709 nan 8.290 nan 0.000 0.559 147 E N 0.540 120.696 120.200 -0.072 0.000 2.371 147 E HA -0.016 4.335 4.350 0.002 0.000 0.194 147 E C 0.604 177.169 176.600 -0.058 0.000 1.012 147 E CA 0.088 56.468 56.400 -0.033 0.000 0.860 147 E CB -0.309 29.389 29.700 -0.003 0.000 0.811 147 E HN 0.270 nan 8.360 nan 0.000 0.502 148 Q N 1.563 121.290 119.800 -0.121 0.000 2.361 148 Q HA 0.155 4.496 4.340 0.002 0.000 0.276 148 Q C 0.360 176.228 176.000 -0.220 0.000 1.022 148 Q CA -0.012 55.696 55.803 -0.159 0.000 0.898 148 Q CB 1.535 30.153 28.738 -0.200 0.000 1.246 148 Q HN 0.178 nan 8.270 nan 0.000 0.410 149 V N -0.924 118.888 119.914 -0.171 0.000 2.644 149 V HA 0.214 4.335 4.120 0.002 0.000 0.295 149 V C 0.728 176.699 176.094 -0.205 0.000 1.053 149 V CA -0.812 61.391 62.300 -0.161 0.000 0.987 149 V CB 0.716 32.466 31.823 -0.123 0.000 1.006 149 V HN 0.878 nan 8.190 nan 0.000 0.472 150 W N 1.779 123.032 121.300 -0.079 0.000 2.350 150 W HA -0.117 4.545 4.660 0.003 0.000 0.289 150 W C 2.083 178.568 176.519 -0.057 0.000 1.215 150 W CA 1.476 58.822 57.345 0.003 0.000 1.236 150 W CB -0.295 29.235 29.460 0.117 0.000 1.130 150 W HN 0.670 nan 8.180 nan 0.000 0.541 151 I N 0.766 121.273 120.570 -0.106 0.000 2.264 151 I HA -0.298 3.873 4.170 0.002 0.000 0.248 151 I C 1.709 177.716 176.117 -0.184 0.000 1.111 151 I CA 1.973 63.095 61.300 -0.296 0.000 1.382 151 I CB -0.588 36.937 38.000 -0.792 0.000 1.060 151 I HN -0.136 nan 8.210 nan 0.000 0.418 152 D N -0.221 120.074 120.400 -0.175 0.000 2.149 152 D HA -0.080 4.561 4.640 0.002 0.000 0.201 152 D C 2.428 178.696 176.300 -0.055 0.000 0.972 152 D CA 1.285 55.216 54.000 -0.116 0.000 0.835 152 D CB -0.258 40.470 40.800 -0.120 0.000 0.966 152 D HN 0.292 nan 8.370 nan 0.000 0.476 153 V N 1.366 121.257 119.914 -0.038 0.000 2.343 153 V HA -0.220 3.901 4.120 0.002 0.000 0.247 153 V C 2.473 178.650 176.094 0.138 0.000 1.051 153 V CA 1.071 63.374 62.300 0.006 0.000 1.036 153 V CB -0.443 31.344 31.823 -0.061 0.000 0.654 153 V HN 0.139 nan 8.190 nan 0.000 0.451 154 L N 0.363 121.723 121.223 0.228 0.000 1.994 154 L HA -0.159 4.182 4.340 0.002 0.000 0.208 154 L C 2.582 179.502 176.870 0.082 0.000 1.071 154 L CA 1.972 56.955 54.840 0.238 0.000 0.745 154 L CB -0.693 41.396 42.059 0.049 0.000 0.892 154 L HN 0.161 nan 8.230 nan 0.000 0.431 155 R N -0.508 119.994 120.500 0.003 0.000 2.091 155 R HA -0.108 4.233 4.340 0.002 0.000 0.238 155 R C 2.231 178.534 176.300 0.004 0.000 1.136 155 R CA 1.369 57.458 56.100 -0.018 0.000 0.959 155 R CB -0.684 29.586 30.300 -0.050 0.000 0.856 155 R HN 0.554 nan 8.270 nan 0.000 0.437 156 A N 0.055 122.880 122.820 0.007 0.000 2.015 156 A HA -0.082 4.239 4.320 0.002 0.000 0.219 156 A C 2.085 179.684 177.584 0.025 0.000 1.163 156 A CA 1.412 53.453 52.037 0.007 0.000 0.646 156 A CB -0.155 18.842 19.000 -0.006 0.000 0.806 156 A HN 0.201 nan 8.150 nan 0.000 0.448 157 S N -0.246 115.488 115.700 0.058 0.000 2.377 157 S HA 0.047 4.518 4.470 0.002 0.000 0.223 157 S C 1.768 176.411 174.600 0.071 0.000 1.030 157 S CA 0.890 59.135 58.200 0.076 0.000 0.970 157 S CB -0.349 62.934 63.200 0.139 0.000 0.830 157 S HN 0.520 nan 8.310 nan 0.000 0.473 158 L N 1.411 122.680 121.223 0.078 0.000 2.127 158 L HA -0.139 4.202 4.340 0.002 0.000 0.211 158 L C 2.721 179.610 176.870 0.033 0.000 1.089 158 L CA 1.092 55.970 54.840 0.064 0.000 0.757 158 L CB -0.727 41.363 42.059 0.051 0.000 0.899 158 L HN 0.324 nan 8.230 nan 0.000 0.434 159 A N -0.425 122.408 122.820 0.021 0.000 1.978 159 A HA -0.157 4.164 4.320 0.002 0.000 0.220 159 A C 2.049 179.636 177.584 0.006 0.000 1.170 159 A CA 1.308 53.350 52.037 0.008 0.000 0.636 159 A CB -0.253 18.748 19.000 0.002 0.000 0.810 159 A HN 0.251 nan 8.150 nan 0.000 0.448 160 R N -1.185 119.321 120.500 0.009 0.000 2.466 160 R HA 0.204 4.545 4.340 0.002 0.000 0.279 160 R C 1.091 177.393 176.300 0.003 0.000 0.976 160 R CA 0.504 56.604 56.100 0.000 0.000 1.081 160 R CB -0.652 29.643 30.300 -0.009 0.000 1.215 160 R HN 0.740 nan 8.270 nan 0.000 0.546 161 G N 1.011 109.820 108.800 0.014 0.000 2.168 161 G HA2 -0.304 3.657 3.960 0.002 0.000 0.257 161 G HA3 -0.304 3.657 3.960 0.002 0.000 0.257 161 G C 0.315 175.228 174.900 0.022 0.000 0.997 161 G CA 0.804 45.913 45.100 0.014 0.000 0.708 161 G HN 0.324 nan 8.290 nan 0.000 0.520 162 V N -4.341 115.597 119.914 0.041 0.000 3.156 162 V HA 1.079 5.200 4.120 0.002 0.000 0.311 162 V C 0.046 176.213 176.094 0.121 0.000 1.208 162 V CA -0.534 61.798 62.300 0.053 0.000 1.063 162 V CB 1.891 33.728 31.823 0.023 0.000 1.098 162 V HN 2.110 nan 8.190 nan 0.000 0.452 163 A N 0.643 123.551 122.820 0.147 0.000 2.590 163 A HA 0.848 5.169 4.320 0.002 0.000 0.296 163 A C -3.364 174.326 177.584 0.177 0.000 1.050 163 A CA -1.171 51.033 52.037 0.277 0.000 0.697 163 A CB 1.115 20.417 19.000 0.502 0.000 1.277 163 A HN 0.715 nan 8.150 nan 0.000 0.411 164 P HA 0.185 nan 4.420 nan 0.000 0.269 164 P C 0.370 177.455 177.300 -0.359 0.000 1.211 164 P CA 0.140 63.057 63.100 -0.305 0.000 0.781 164 P CB 0.437 31.704 31.700 -0.721 0.000 0.877 165 R N -0.377 119.853 120.500 -0.450 0.000 2.282 165 R HA 0.207 4.548 4.340 0.002 0.000 0.195 165 R C 0.513 176.522 176.300 -0.485 0.000 0.909 165 R CA 0.357 56.169 56.100 -0.479 0.000 1.039 165 R CB 0.316 30.152 30.300 -0.773 0.000 1.015 165 R HN 0.317 nan 8.270 nan 0.000 0.513 166 S N 0.093 115.414 115.700 -0.632 0.000 2.561 166 S HA 0.456 4.927 4.470 0.002 0.000 0.303 166 S C -1.530 172.611 174.600 -0.765 0.000 1.110 166 S CA -0.831 57.090 58.200 -0.464 0.000 1.034 166 S CB 0.642 63.643 63.200 -0.332 0.000 1.010 166 S HN 0.199 nan 8.310 nan 0.000 0.482 167 W N 1.423 122.598 121.300 -0.207 0.000 3.307 167 W HA 0.645 5.305 4.660 0.001 0.000 0.325 167 W C 0.246 176.612 176.519 -0.254 0.000 1.255 167 W CA -0.639 56.514 57.345 -0.320 0.000 1.006 167 W CB 0.535 29.881 29.460 -0.190 0.000 1.608 167 W HN 0.624 nan 8.180 nan 0.000 0.620 168 T N -2.524 112.078 114.554 0.081 0.000 2.924 168 T HA 0.266 4.617 4.350 0.002 0.000 0.291 168 T C 0.020 174.793 174.700 0.123 0.000 1.045 168 T CA -0.673 61.477 62.100 0.084 0.000 1.015 168 T CB 1.791 70.683 68.868 0.039 0.000 1.103 168 T HN 0.300 nan 8.240 nan 0.000 0.496 169 D N -0.499 119.994 120.400 0.156 0.000 2.264 169 D HA -0.002 4.639 4.640 0.002 0.000 0.208 169 D C -0.156 176.221 176.300 0.128 0.000 0.966 169 D CA 1.366 55.435 54.000 0.115 0.000 0.864 169 D CB -0.019 40.873 40.800 0.154 0.000 0.933 169 D HN 0.584 nan 8.370 nan 0.000 0.499 170 Y N 0.589 120.913 120.300 0.039 0.000 2.350 170 Y HA 0.284 4.835 4.550 0.001 0.000 0.338 170 Y C 0.487 176.435 175.900 0.080 0.000 0.961 170 Y CA -0.722 57.419 58.100 0.068 0.000 1.100 170 Y CB 1.021 39.533 38.460 0.087 0.000 1.179 170 Y HN -0.294 nan 8.280 nan 0.000 0.454 171 L N 5.691 126.753 121.223 -0.268 0.000 2.567 171 L HA 0.063 4.404 4.340 0.002 0.000 0.225 171 L C -0.179 176.496 176.870 -0.324 0.000 1.119 171 L CA 0.206 54.923 54.840 -0.204 0.000 0.871 171 L CB -0.134 41.775 42.059 -0.250 0.000 1.036 171 L HN 0.646 nan 8.230 nan 0.000 0.459 172 Y N 1.713 121.568 120.300 -0.742 0.000 2.903 172 Y HA 0.397 4.947 4.550 0.000 0.000 0.387 172 Y C 0.106 175.966 175.900 -0.065 0.000 1.189 172 Y CA -0.130 57.745 58.100 -0.375 0.000 1.856 172 Y CB -0.419 37.811 38.460 -0.383 0.000 1.917 172 Y HN 0.012 nan 8.280 nan 0.000 0.448 173 L N -0.188 121.126 121.223 0.152 0.000 2.333 173 L HA 0.592 4.933 4.340 0.002 0.000 0.263 173 L C 0.328 177.372 176.870 0.291 0.000 1.014 173 L CA -1.251 53.754 54.840 0.276 0.000 0.820 173 L CB 2.297 44.555 42.059 0.332 0.000 1.352 173 L HN 0.130 nan 8.230 nan 0.000 0.421 174 T N -2.127 112.561 114.554 0.223 0.000 2.899 174 T HA 0.311 4.662 4.350 0.002 0.000 0.284 174 T C 1.111 175.833 174.700 0.035 0.000 1.004 174 T CA -0.759 61.376 62.100 0.058 0.000 1.043 174 T CB 1.711 70.614 68.868 0.059 0.000 1.013 174 T HN 0.240 nan 8.240 nan 0.000 0.518 175 V N 2.530 122.255 119.914 -0.316 0.000 2.261 175 V HA -0.040 4.081 4.120 0.002 0.000 0.246 175 V C 2.914 179.029 176.094 0.035 0.000 1.047 175 V CA 2.482 64.568 62.300 -0.355 0.000 1.015 175 V CB -1.500 29.972 31.823 -0.586 0.000 0.642 175 V HN 1.129 nan 8.190 nan 0.000 0.446 176 G N -0.340 108.454 108.800 -0.010 0.000 2.432 176 G HA2 -0.147 3.814 3.960 0.002 0.000 0.219 176 G HA3 -0.147 3.814 3.960 0.002 0.000 0.219 176 G C 1.577 176.550 174.900 0.122 0.000 1.135 176 G CA 0.984 46.108 45.100 0.039 0.000 0.767 176 G HN 0.601 nan 8.290 nan 0.000 0.550 177 G N 0.584 109.480 108.800 0.160 0.000 2.404 177 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 177 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 177 G C 2.019 177.063 174.900 0.239 0.000 1.174 177 G CA 2.140 47.358 45.100 0.197 0.000 0.780 177 G HN 0.559 nan 8.290 nan 0.000 0.537 178 T N -0.230 114.521 114.554 0.328 0.000 2.867 178 T HA 0.078 4.429 4.350 0.002 0.000 0.268 178 T C 2.398 177.274 174.700 0.293 0.000 1.057 178 T CA 0.792 63.095 62.100 0.339 0.000 1.136 178 T CB -0.275 68.833 68.868 0.400 0.000 0.874 178 T HN 0.162 nan 8.240 nan 0.000 0.466 179 L N 1.033 122.420 121.223 0.273 0.000 2.275 179 L HA 0.050 4.391 4.340 0.002 0.000 0.215 179 L C 2.675 179.650 176.870 0.175 0.000 1.119 179 L CA 0.771 55.726 54.840 0.192 0.000 0.790 179 L CB -0.451 41.689 42.059 0.136 0.000 0.919 179 L HN 0.308 nan 8.230 nan 0.000 0.443 180 S N -0.647 115.168 115.700 0.191 0.000 2.562 180 S HA 0.016 4.487 4.470 0.002 0.000 0.221 180 S C 1.379 176.127 174.600 0.247 0.000 0.975 180 S CA 0.347 58.670 58.200 0.204 0.000 0.918 180 S CB -0.020 63.290 63.200 0.184 0.000 0.772 180 S HN 0.468 nan 8.310 nan 0.000 0.531 181 N N 0.277 119.133 118.700 0.260 0.000 2.804 181 N HA 0.369 5.110 4.740 0.002 0.000 0.233 181 N C 1.110 176.927 175.510 0.512 0.000 1.020 181 N CA 1.038 54.267 53.050 0.299 0.000 1.164 181 N CB 0.418 38.982 38.487 0.128 0.000 1.571 181 N HN 0.327 nan 8.380 nan 0.000 0.551 182 A N -0.699 122.434 122.820 0.521 0.000 3.134 182 A HA 0.390 4.711 4.320 0.002 0.000 0.200 182 A C 0.150 177.882 177.584 0.247 0.000 1.506 182 A CA 0.820 53.118 52.037 0.436 0.000 1.391 182 A CB -0.388 19.050 19.000 0.731 0.000 1.156 182 A HN 0.574 nan 8.150 nan 0.000 0.432 183 G N 0.647 109.669 108.800 0.370 0.000 2.929 183 G HA2 0.235 4.196 3.960 0.002 0.000 0.335 183 G HA3 0.235 4.196 3.960 0.002 0.000 0.335 183 G C -0.333 174.611 174.900 0.074 0.000 1.054 183 G CA 0.191 45.390 45.100 0.164 0.000 1.067 183 G HN 1.979 nan 8.290 nan 0.000 0.472 184 I N -1.247 119.415 120.570 0.153 0.000 2.689 184 I HA 0.979 5.150 4.170 0.002 0.000 0.299 184 I C -0.054 176.189 176.117 0.211 0.000 1.059 184 I CA -0.892 60.509 61.300 0.169 0.000 1.055 184 I CB 2.428 40.581 38.000 0.256 0.000 1.243 184 I HN 0.590 nan 8.210 nan 0.000 0.425 185 S N 2.178 117.997 115.700 0.198 0.000 2.724 185 S HA 0.548 5.019 4.470 0.002 0.000 0.278 185 S C 0.609 175.137 174.600 -0.118 0.000 1.190 185 S CA -0.007 58.268 58.200 0.125 0.000 0.860 185 S CB 0.913 64.241 63.200 0.212 0.000 1.206 185 S HN 1.049 nan 8.310 nan 0.000 0.507 186 G N 0.200 108.744 108.800 -0.426 0.000 2.708 186 G HA2 0.043 4.004 3.960 0.002 0.000 0.210 186 G HA3 0.043 4.004 3.960 0.002 0.000 0.210 186 G C 0.598 175.437 174.900 -0.102 0.000 1.141 186 G CA 0.565 45.172 45.100 -0.822 0.000 0.788 186 G HN 0.540 nan 8.290 nan 0.000 0.531 187 Q N -0.168 119.678 119.800 0.077 0.000 2.396 187 Q HA 0.416 4.757 4.340 0.002 0.000 0.209 187 Q C 2.561 178.454 176.000 -0.178 0.000 0.906 187 Q CA 0.595 56.423 55.803 0.041 0.000 0.927 187 Q CB 0.163 29.021 28.738 0.201 0.000 1.069 187 Q HN 0.307 nan 8.270 nan 0.000 0.523 188 A N 0.860 123.643 122.820 -0.062 0.000 2.024 188 A HA -0.188 4.133 4.320 0.002 0.000 0.220 188 A C 1.794 179.270 177.584 -0.180 0.000 1.164 188 A CA 1.377 53.354 52.037 -0.101 0.000 0.643 188 A CB -0.950 18.081 19.000 0.052 0.000 0.806 188 A HN 0.592 nan 8.150 nan 0.000 0.451 189 F N 1.090 120.918 119.950 -0.204 0.000 2.269 189 F HA -0.118 4.410 4.527 0.002 0.000 0.301 189 F C 1.955 177.362 175.800 -0.655 0.000 1.082 189 F CA 1.353 59.157 58.000 -0.326 0.000 1.360 189 F CB -0.288 38.528 39.000 -0.307 0.000 1.041 189 F HN 0.318 nan 8.300 nan 0.000 0.512 190 R N -1.376 118.067 120.500 -1.763 0.000 2.344 190 R HA 0.181 4.522 4.340 0.002 0.000 0.209 190 R C 0.872 176.488 176.300 -1.139 0.000 0.886 190 R CA 0.385 55.339 56.100 -1.909 0.000 1.040 190 R CB -0.564 28.441 30.300 -2.159 0.000 1.114 190 R HN 0.337 nan 8.270 nan 0.000 0.547 191 H N 0.425 119.149 119.070 -0.577 0.000 3.170 191 H HA 0.296 4.853 4.556 0.002 0.000 0.264 191 H C 0.633 175.778 175.328 -0.306 0.000 1.113 191 H CA 0.653 56.496 56.048 -0.341 0.000 1.194 191 H CB 1.389 30.980 29.762 -0.284 0.000 1.553 191 H HN 0.434 nan 8.280 nan 0.000 0.538 192 G N 2.434 111.073 108.800 -0.268 0.000 2.829 192 G HA2 -0.202 3.759 3.960 0.002 0.000 0.628 192 G HA3 -0.202 3.759 3.960 0.002 0.000 0.628 192 G C -2.681 171.972 174.900 -0.411 0.000 1.412 192 G CA -0.593 44.285 45.100 -0.371 0.000 0.864 192 G HN 0.072 nan 8.290 nan 0.000 0.544 193 P HA 0.132 nan 4.420 nan 0.000 0.274 193 P C 0.761 177.843 177.300 -0.364 0.000 1.260 193 P CA 0.049 62.823 63.100 -0.544 0.000 0.793 193 P CB 0.480 31.580 31.700 -0.999 0.000 1.048 194 Q N 0.101 119.749 119.800 -0.254 0.000 2.181 194 Q HA -0.143 4.198 4.340 0.002 0.000 0.205 194 Q C 1.904 177.833 176.000 -0.118 0.000 0.980 194 Q CA 1.582 57.263 55.803 -0.203 0.000 0.862 194 Q CB -0.676 27.942 28.738 -0.201 0.000 0.905 194 Q HN 0.557 nan 8.270 nan 0.000 0.429 195 I N -2.743 117.751 120.570 -0.126 0.000 2.916 195 I HA -0.078 4.093 4.170 0.002 0.000 0.267 195 I C 1.382 177.422 176.117 -0.128 0.000 1.263 195 I CA 0.869 62.108 61.300 -0.100 0.000 1.471 195 I CB -0.003 37.963 38.000 -0.057 0.000 1.089 195 I HN -0.130 nan 8.210 nan 0.000 0.468 196 S N 0.974 116.562 115.700 -0.186 0.000 2.556 196 S HA 0.191 4.662 4.470 0.002 0.000 0.216 196 S C 0.798 175.353 174.600 -0.075 0.000 0.970 196 S CA -0.142 57.976 58.200 -0.136 0.000 0.912 196 S CB -0.263 62.799 63.200 -0.230 0.000 0.790 196 S HN 0.529 nan 8.310 nan 0.000 0.504 197 N N 1.557 120.212 118.700 -0.074 0.000 2.480 197 N HA 0.212 4.953 4.740 0.002 0.000 0.281 197 N C -1.169 174.344 175.510 0.005 0.000 1.381 197 N CA 0.154 53.175 53.050 -0.049 0.000 0.903 197 N CB 1.595 40.011 38.487 -0.118 0.000 1.274 197 N HN 0.057 nan 8.380 nan 0.000 0.505 198 V N 1.729 121.679 119.914 0.059 0.000 2.444 198 V HA 0.259 4.380 4.120 0.002 0.000 0.294 198 V C 1.031 177.249 176.094 0.206 0.000 1.022 198 V CA -0.494 61.873 62.300 0.112 0.000 0.850 198 V CB 2.148 34.028 31.823 0.095 0.000 0.992 198 V HN 0.058 nan 8.190 nan 0.000 0.426 199 L N 3.250 124.516 121.223 0.071 0.000 2.162 199 L HA 0.219 4.560 4.340 0.002 0.000 0.205 199 L C 0.980 177.791 176.870 -0.098 0.000 1.086 199 L CA 1.262 56.083 54.840 -0.033 0.000 0.778 199 L CB -0.302 41.667 42.059 -0.149 0.000 0.928 199 L HN 0.942 nan 8.230 nan 0.000 0.446 200 E N -2.305 117.898 120.200 0.005 0.000 2.422 200 E HA 0.604 4.955 4.350 0.002 0.000 0.280 200 E C -1.222 175.443 176.600 0.108 0.000 1.091 200 E CA -0.749 55.659 56.400 0.014 0.000 0.849 200 E CB 1.436 31.041 29.700 -0.159 0.000 1.353 200 E HN -0.105 nan 8.360 nan 0.000 0.449 201 M N 0.586 120.259 119.600 0.120 0.000 2.569 201 M HA 0.408 4.889 4.480 0.002 0.000 0.279 201 M C -1.829 174.471 176.300 0.001 0.000 1.253 201 M CA -1.008 54.322 55.300 0.050 0.000 0.867 201 M CB 2.504 35.141 32.600 0.061 0.000 1.727 201 M HN 0.422 nan 8.290 nan 0.000 0.467 202 D N 1.764 122.143 120.400 -0.035 0.000 2.303 202 D HA 0.601 5.242 4.640 0.002 0.000 0.236 202 D C -1.202 175.057 176.300 -0.068 0.000 1.068 202 D CA -0.054 53.916 54.000 -0.050 0.000 0.830 202 D CB 2.067 42.833 40.800 -0.056 0.000 1.109 202 D HN 0.182 nan 8.370 nan 0.000 0.496 203 V N 3.126 122.996 119.914 -0.072 0.000 2.789 203 V HA 0.464 4.585 4.120 0.002 0.000 0.311 203 V C 0.076 176.115 176.094 -0.092 0.000 1.073 203 V CA -0.820 61.419 62.300 -0.102 0.000 0.921 203 V CB 2.347 34.102 31.823 -0.113 0.000 1.009 203 V HN 0.379 nan 8.190 nan 0.000 0.426 204 I N 3.736 124.236 120.570 -0.116 0.000 2.359 204 I HA 0.317 4.488 4.170 0.002 0.000 0.284 204 I C 0.878 176.963 176.117 -0.053 0.000 1.018 204 I CA -0.270 60.984 61.300 -0.077 0.000 1.173 204 I CB 1.810 39.755 38.000 -0.092 0.000 1.326 204 I HN 0.818 nan 8.210 nan 0.000 0.462 205 T N 1.646 116.202 114.554 0.003 0.000 2.701 205 T HA 0.113 4.464 4.350 0.002 0.000 0.303 205 T C 1.500 176.216 174.700 0.027 0.000 1.030 205 T CA -0.087 62.043 62.100 0.051 0.000 1.010 205 T CB 1.207 70.185 68.868 0.184 0.000 1.007 205 T HN 0.710 nan 8.240 nan 0.000 0.532 206 G N -0.923 107.863 108.800 -0.023 0.000 2.586 206 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 206 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 206 G C 1.240 176.025 174.900 -0.192 0.000 1.128 206 G CA 0.227 45.255 45.100 -0.120 0.000 0.774 206 G HN 0.899 nan 8.290 nan 0.000 0.543 207 H N -0.179 118.886 119.070 -0.009 0.000 2.548 207 H HA 0.156 4.713 4.556 0.001 0.000 0.265 207 H C 2.209 177.503 175.328 -0.057 0.000 0.969 207 H CA 0.572 56.596 56.048 -0.041 0.000 1.155 207 H CB 0.403 30.154 29.762 -0.019 0.000 1.394 207 H HN 0.411 nan 8.280 nan 0.000 0.570 208 G N 1.373 110.202 108.800 0.048 0.000 2.141 208 G HA2 -0.263 3.698 3.960 0.002 0.000 0.242 208 G HA3 -0.263 3.698 3.960 0.002 0.000 0.242 208 G C 0.161 175.071 174.900 0.017 0.000 0.982 208 G CA 0.337 45.439 45.100 0.002 0.000 0.662 208 G HN 0.497 nan 8.290 nan 0.000 0.527 209 E N -0.076 120.155 120.200 0.052 0.000 2.227 209 E HA 0.603 4.954 4.350 0.002 0.000 0.282 209 E C 0.473 177.083 176.600 0.015 0.000 1.015 209 E CA -1.022 55.400 56.400 0.036 0.000 0.823 209 E CB 0.467 30.203 29.700 0.060 0.000 1.081 209 E HN 0.209 nan 8.360 nan 0.000 0.396 210 M N 5.273 124.872 119.600 -0.002 0.000 2.143 210 M HA 0.211 4.692 4.480 0.002 0.000 0.348 210 M C -1.838 174.454 176.300 -0.013 0.000 1.375 210 M CA -0.202 55.088 55.300 -0.017 0.000 1.124 210 M CB 0.762 33.350 32.600 -0.020 0.000 1.669 210 M HN 0.265 nan 8.290 nan 0.000 0.469 211 V N 4.632 124.533 119.914 -0.021 0.000 2.577 211 V HA 0.469 4.590 4.120 0.002 0.000 0.303 211 V C -0.227 175.848 176.094 -0.031 0.000 1.042 211 V CA -0.796 61.492 62.300 -0.019 0.000 0.872 211 V CB 2.115 33.934 31.823 -0.006 0.000 0.998 211 V HN 0.822 nan 8.190 nan 0.000 0.423 212 T N 4.509 119.045 114.554 -0.030 0.000 2.806 212 T HA 0.530 4.881 4.350 0.002 0.000 0.290 212 T C -0.117 174.562 174.700 -0.036 0.000 0.966 212 T CA -0.232 61.846 62.100 -0.036 0.000 1.060 212 T CB 0.503 69.344 68.868 -0.046 0.000 0.927 212 T HN 1.010 nan 8.240 nan 0.000 0.485 213 C N 1.881 121.171 119.300 -0.016 0.000 2.971 213 C HA 1.015 5.476 4.460 0.002 0.000 0.310 213 C C 0.034 174.944 174.990 -0.133 0.000 1.285 213 C CA -0.899 58.109 59.018 -0.017 0.000 1.593 213 C CB 1.034 28.819 27.740 0.074 0.000 2.076 213 C HN 0.995 nan 8.230 nan 0.000 0.472 214 S N -0.007 115.432 115.700 -0.435 0.000 2.694 214 S HA 0.465 4.936 4.470 0.002 0.000 0.273 214 S C 0.012 174.030 174.600 -0.970 0.000 1.180 214 S CA -0.602 56.898 58.200 -1.166 0.000 0.864 214 S CB 0.753 63.579 63.200 -0.623 0.000 1.198 214 S HN 0.723 nan 8.310 nan 0.000 0.499 215 K N 0.236 120.120 120.400 -0.860 0.000 2.362 215 K HA 0.080 4.401 4.320 0.002 0.000 0.200 215 K C 1.452 177.929 176.600 -0.206 0.000 1.046 215 K CA 1.399 57.470 56.287 -0.361 0.000 0.952 215 K CB -0.421 31.952 32.500 -0.213 0.000 0.753 215 K HN 0.531 nan 8.250 nan 0.000 0.466 216 Q N -0.617 119.048 119.800 -0.226 0.000 2.390 216 Q HA 0.117 4.458 4.340 0.002 0.000 0.216 216 Q C 0.035 175.966 176.000 -0.114 0.000 0.916 216 Q CA 0.220 55.941 55.803 -0.136 0.000 0.911 216 Q CB 0.349 29.014 28.738 -0.122 0.000 1.035 216 Q HN 0.036 nan 8.270 nan 0.000 0.541 217 L N 1.169 122.305 121.223 -0.144 0.000 2.319 217 L HA 0.378 4.719 4.340 0.002 0.000 0.281 217 L C -0.954 175.870 176.870 -0.077 0.000 1.005 217 L CA 0.054 54.836 54.840 -0.097 0.000 0.828 217 L CB 0.485 42.487 42.059 -0.094 0.000 1.227 217 L HN 0.370 nan 8.230 nan 0.000 0.415 218 N N 2.888 121.569 118.700 -0.032 0.000 2.735 218 N HA -0.269 4.472 4.740 0.002 0.000 0.248 218 N C 1.220 176.745 175.510 0.025 0.000 1.083 218 N CA 0.554 53.608 53.050 0.007 0.000 0.703 218 N CB -0.682 37.811 38.487 0.009 0.000 1.005 218 N HN 0.827 nan 8.380 nan 0.000 0.550 219 A N 0.567 123.392 122.820 0.007 0.000 1.997 219 A HA -0.301 4.020 4.320 0.002 0.000 0.221 219 A C 1.892 179.537 177.584 0.103 0.000 1.172 219 A CA 2.382 54.452 52.037 0.056 0.000 0.645 219 A CB -0.479 18.532 19.000 0.019 0.000 0.813 219 A HN 0.712 nan 8.150 nan 0.000 0.454 220 D N -0.312 120.129 120.400 0.068 0.000 2.149 220 D HA -0.161 4.480 4.640 0.002 0.000 0.198 220 D C 1.613 177.919 176.300 0.010 0.000 0.990 220 D CA 1.317 55.356 54.000 0.065 0.000 0.839 220 D CB -0.451 40.410 40.800 0.101 0.000 0.948 220 D HN 0.404 nan 8.370 nan 0.000 0.460 221 L N -1.040 120.153 121.223 -0.050 0.000 2.095 221 L HA 0.110 4.451 4.340 0.002 0.000 0.204 221 L C 1.985 178.726 176.870 -0.216 0.000 1.080 221 L CA 1.071 55.664 54.840 -0.411 0.000 0.759 221 L CB -0.720 41.038 42.059 -0.501 0.000 0.914 221 L HN 0.040 nan 8.230 nan 0.000 0.439 222 F N 0.944 120.785 119.950 -0.182 0.000 2.065 222 F HA -0.298 4.230 4.527 0.001 0.000 0.298 222 F C 2.177 177.929 175.800 -0.080 0.000 1.112 222 F CA 2.323 60.255 58.000 -0.114 0.000 1.212 222 F CB -0.477 38.478 39.000 -0.076 0.000 0.975 222 F HN 0.231 nan 8.300 nan 0.000 0.476 223 D N 0.320 120.725 120.400 0.008 0.000 2.117 223 D HA -0.141 4.499 4.640 0.002 0.000 0.197 223 D C 2.393 178.631 176.300 -0.103 0.000 0.987 223 D CA 1.465 55.434 54.000 -0.052 0.000 0.829 223 D CB -0.777 40.056 40.800 0.054 0.000 0.961 223 D HN 0.401 nan 8.370 nan 0.000 0.460 224 A N 0.774 123.459 122.820 -0.226 0.000 1.902 224 A HA -0.142 4.179 4.320 0.002 0.000 0.217 224 A C 2.554 180.056 177.584 -0.136 0.000 1.181 224 A CA 1.289 53.053 52.037 -0.454 0.000 0.623 224 A CB -0.757 17.548 19.000 -1.158 0.000 0.818 224 A HN 0.149 nan 8.150 nan 0.000 0.443 225 V N 0.251 120.104 119.914 -0.101 0.000 2.427 225 V HA -0.095 4.026 4.120 0.002 0.000 0.248 225 V C 1.201 177.349 176.094 0.090 0.000 1.051 225 V CA 0.779 63.137 62.300 0.096 0.000 1.048 225 V CB -0.792 31.005 31.823 -0.044 0.000 0.666 225 V HN 0.463 nan 8.190 nan 0.000 0.456 226 L N 1.355 122.546 121.223 -0.053 0.000 2.530 226 L HA 0.373 4.714 4.340 0.002 0.000 0.273 226 L C 1.379 178.347 176.870 0.164 0.000 1.141 226 L CA 0.805 55.629 54.840 -0.027 0.000 0.905 226 L CB -0.274 41.653 42.059 -0.219 0.000 1.202 226 L HN 0.463 nan 8.230 nan 0.000 0.473 227 G N 2.623 111.572 108.800 0.248 0.000 2.162 227 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 227 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 227 G C 0.879 176.069 174.900 0.483 0.000 0.976 227 G CA 0.203 45.530 45.100 0.379 0.000 0.655 227 G HN 0.876 nan 8.290 nan 0.000 0.533 228 G N 0.041 109.116 108.800 0.458 0.000 2.848 228 G HA2 0.346 4.307 3.960 0.002 0.000 0.208 228 G HA3 0.346 4.307 3.960 0.002 0.000 0.208 228 G C 1.152 176.319 174.900 0.445 0.000 1.152 228 G CA 0.599 46.079 45.100 0.634 0.000 0.789 228 G HN 1.467 nan 8.290 nan 0.000 0.531 229 L N -0.985 120.440 121.223 0.336 0.000 3.737 229 L HA -0.238 4.103 4.340 0.002 0.000 0.418 229 L C 1.608 178.564 176.870 0.144 0.000 1.216 229 L CA 0.187 55.164 54.840 0.229 0.000 0.915 229 L CB -1.990 40.209 42.059 0.233 0.000 1.834 229 L HN 0.552 nan 8.230 nan 0.000 0.943 230 G N -0.745 108.146 108.800 0.153 0.000 2.258 230 G HA2 -0.326 3.635 3.960 0.002 0.000 0.274 230 G HA3 -0.326 3.635 3.960 0.002 0.000 0.274 230 G C 0.817 175.743 174.900 0.043 0.000 1.021 230 G CA 0.760 45.958 45.100 0.163 0.000 0.798 230 G HN 0.553 nan 8.290 nan 0.000 0.507 231 Q N -1.511 118.156 119.800 -0.222 0.000 2.376 231 Q HA 0.217 4.558 4.340 0.002 0.000 0.206 231 Q C 1.892 177.463 176.000 -0.714 0.000 0.921 231 Q CA 0.905 56.383 55.803 -0.540 0.000 0.911 231 Q CB 0.030 28.248 28.738 -0.866 0.000 1.032 231 Q HN 0.703 nan 8.270 nan 0.000 0.510 232 F N -0.631 119.303 119.950 -0.027 0.000 2.717 232 F HA 0.448 4.976 4.527 0.002 0.000 0.297 232 F C 1.214 176.984 175.800 -0.049 0.000 1.113 232 F CA 0.333 58.294 58.000 -0.066 0.000 1.319 232 F CB 0.764 39.668 39.000 -0.161 0.000 1.097 232 F HN -0.038 nan 8.300 nan 0.000 0.595 233 G N -0.381 108.484 108.800 0.109 0.000 2.313 233 G HA2 0.351 4.312 3.960 0.002 0.000 0.296 233 G HA3 0.351 4.312 3.960 0.002 0.000 0.296 233 G C -2.160 172.659 174.900 -0.136 0.000 1.356 233 G CA -0.673 44.444 45.100 0.029 0.000 0.833 233 G HN -0.089 nan 8.290 nan 0.000 0.552 234 V N 0.671 120.308 119.914 -0.462 0.000 2.472 234 V HA 0.685 4.806 4.120 0.002 0.000 0.290 234 V C 0.166 176.018 176.094 -0.404 0.000 1.037 234 V CA -0.938 60.855 62.300 -0.846 0.000 0.908 234 V CB 0.988 31.857 31.823 -1.590 0.000 0.985 234 V HN 0.596 nan 8.190 nan 0.000 0.454 235 I N 6.675 127.070 120.570 -0.291 0.000 2.337 235 I HA 0.228 4.399 4.170 0.002 0.000 0.291 235 I C 1.398 177.416 176.117 -0.165 0.000 1.046 235 I CA 0.168 61.367 61.300 -0.168 0.000 1.324 235 I CB 1.505 39.445 38.000 -0.100 0.000 1.409 235 I HN 0.869 nan 8.210 nan 0.000 0.494 236 T N 2.690 117.160 114.554 -0.139 0.000 3.014 236 T HA 0.172 4.523 4.350 0.002 0.000 0.250 236 T C 0.723 175.368 174.700 -0.091 0.000 1.060 236 T CA -0.102 61.930 62.100 -0.114 0.000 1.040 236 T CB 0.312 69.120 68.868 -0.100 0.000 0.971 236 T HN 0.565 nan 8.240 nan 0.000 0.497 237 R N 0.185 120.633 120.500 -0.086 0.000 2.535 237 R HA 0.641 4.982 4.340 0.002 0.000 0.274 237 R C -2.282 173.975 176.300 -0.073 0.000 1.090 237 R CA -0.525 55.527 56.100 -0.080 0.000 0.930 237 R CB 1.783 32.043 30.300 -0.066 0.000 1.223 237 R HN 0.235 nan 8.270 nan 0.000 0.441 238 A N 3.746 126.516 122.820 -0.083 0.000 2.343 238 A HA 0.524 4.844 4.320 0.002 0.000 0.308 238 A C -1.046 176.495 177.584 -0.073 0.000 1.092 238 A CA -0.762 51.239 52.037 -0.061 0.000 0.751 238 A CB 1.465 20.428 19.000 -0.061 0.000 1.203 238 A HN 0.731 nan 8.150 nan 0.000 0.452 239 R N 2.602 123.057 120.500 -0.076 0.000 2.220 239 R HA 0.525 4.866 4.340 0.002 0.000 0.340 239 R C -1.153 175.108 176.300 -0.064 0.000 1.076 239 R CA -0.004 56.007 56.100 -0.147 0.000 0.920 239 R CB -0.300 29.808 30.300 -0.319 0.000 1.062 239 R HN 0.632 nan 8.270 nan 0.000 0.469 240 I N 3.863 124.431 120.570 -0.005 0.000 2.331 240 I HA 0.336 4.507 4.170 0.002 0.000 0.292 240 I C 0.505 176.664 176.117 0.069 0.000 0.998 240 I CA -0.779 60.546 61.300 0.040 0.000 1.267 240 I CB 1.831 39.867 38.000 0.060 0.000 1.386 240 I HN 0.672 nan 8.210 nan 0.000 0.476 241 A N 6.620 129.461 122.820 0.036 0.000 2.498 241 A HA 0.503 4.824 4.320 0.002 0.000 0.239 241 A C 0.007 177.586 177.584 -0.009 0.000 1.068 241 A CA -0.176 51.881 52.037 0.033 0.000 0.766 241 A CB 0.230 19.224 19.000 -0.009 0.000 1.003 241 A HN 0.680 nan 8.150 nan 0.000 0.497 242 V N 0.106 120.025 119.914 0.009 0.000 3.141 242 V HA 0.944 5.065 4.120 0.002 0.000 0.312 242 V C -0.608 175.468 176.094 -0.030 0.000 1.157 242 V CA -0.569 61.721 62.300 -0.016 0.000 1.041 242 V CB 1.724 33.560 31.823 0.021 0.000 1.071 242 V HN 1.146 nan 8.190 nan 0.000 0.441 243 E N 0.795 120.977 120.200 -0.029 0.000 2.416 243 E HA 0.664 5.015 4.350 0.002 0.000 0.273 243 E C -3.207 173.386 176.600 -0.012 0.000 0.935 243 E CA -2.510 53.871 56.400 -0.032 0.000 0.784 243 E CB 2.212 31.872 29.700 -0.068 0.000 1.301 243 E HN 0.461 nan 8.360 nan 0.000 0.454 244 P HA 0.042 nan 4.420 nan 0.000 0.264 244 P C -0.893 176.385 177.300 -0.036 0.000 1.193 244 P CA 0.261 63.349 63.100 -0.020 0.000 0.763 244 P CB 0.646 32.331 31.700 -0.024 0.000 0.810 245 A N 6.294 129.105 122.820 -0.014 0.000 2.451 245 A HA 0.368 4.689 4.320 0.002 0.000 0.266 245 A C -1.741 175.759 177.584 -0.140 0.000 1.119 245 A CA -1.028 50.992 52.037 -0.028 0.000 0.786 245 A CB -0.816 18.235 19.000 0.085 0.000 1.061 245 A HN 0.405 nan 8.150 nan 0.000 0.503 246 P HA 0.288 nan 4.420 nan 0.000 0.274 246 P C 0.604 177.736 177.300 -0.280 0.000 1.237 246 P CA 0.173 63.053 63.100 -0.367 0.000 0.793 246 P CB 1.442 32.804 31.700 -0.563 0.000 0.977 247 A N 3.255 125.934 122.820 -0.235 0.000 1.903 247 A HA 0.047 4.368 4.320 0.002 0.000 0.213 247 A C 1.191 178.652 177.584 -0.205 0.000 1.185 247 A CA 0.928 52.864 52.037 -0.169 0.000 0.628 247 A CB -0.148 18.759 19.000 -0.156 0.000 0.830 247 A HN 0.572 nan 8.150 nan 0.000 0.446 248 R N -2.411 117.812 120.500 -0.462 0.000 2.905 248 R HA 0.724 5.065 4.340 0.002 0.000 0.260 248 R C -1.268 174.763 176.300 -0.447 0.000 1.086 248 R CA -0.293 55.526 56.100 -0.469 0.000 0.978 248 R CB 1.897 31.791 30.300 -0.676 0.000 1.215 248 R HN 0.254 nan 8.270 nan 0.000 0.480 249 A N 1.378 124.094 122.820 -0.174 0.000 2.375 249 A HA 0.486 4.807 4.320 0.002 0.000 0.295 249 A C -1.072 176.594 177.584 0.137 0.000 1.066 249 A CA -0.667 51.329 52.037 -0.069 0.000 0.722 249 A CB 1.367 20.212 19.000 -0.258 0.000 1.206 249 A HN 0.528 nan 8.150 nan 0.000 0.435 250 R N 2.206 122.875 120.500 0.280 0.000 2.248 250 R HA 0.310 4.651 4.340 0.002 0.000 0.328 250 R C -1.290 175.160 176.300 0.250 0.000 1.067 250 R CA -0.408 55.863 56.100 0.286 0.000 0.924 250 R CB 0.140 30.559 30.300 0.197 0.000 1.013 250 R HN 0.671 nan 8.270 nan 0.000 0.454 251 W N 7.400 128.752 121.300 0.088 0.000 2.329 251 W HA 0.462 5.123 4.660 0.002 0.000 0.312 251 W C -1.232 175.456 176.519 0.282 0.000 1.054 251 W CA -1.116 56.305 57.345 0.127 0.000 1.245 251 W CB 1.026 30.612 29.460 0.211 0.000 1.255 251 W HN 0.415 nan 8.180 nan 0.000 0.436 252 V N 4.462 124.678 119.914 0.503 0.000 2.823 252 V HA 0.723 4.844 4.120 0.002 0.000 0.312 252 V C -0.804 175.340 176.094 0.084 0.000 1.072 252 V CA -1.348 61.133 62.300 0.300 0.000 0.937 252 V CB 2.146 34.083 31.823 0.190 0.000 1.013 252 V HN 0.501 nan 8.190 nan 0.000 0.430 253 R N 3.598 124.094 120.500 -0.008 0.000 2.561 253 R HA 0.732 5.073 4.340 0.002 0.000 0.297 253 R C -1.715 174.733 176.300 0.247 0.000 0.969 253 R CA -0.815 55.259 56.100 -0.043 0.000 0.879 253 R CB 2.002 31.997 30.300 -0.507 0.000 1.178 253 R HN 0.617 nan 8.270 nan 0.000 0.445 254 L N 3.596 124.959 121.223 0.233 0.000 2.346 254 L HA 0.546 4.887 4.340 0.002 0.000 0.276 254 L C -0.182 176.889 176.870 0.336 0.000 1.006 254 L CA -0.929 53.983 54.840 0.120 0.000 0.817 254 L CB 1.685 43.721 42.059 -0.038 0.000 1.272 254 L HN 0.334 nan 8.230 nan 0.000 0.421 255 V N 3.570 123.649 119.914 0.274 0.000 2.483 255 V HA 0.539 4.660 4.120 0.002 0.000 0.295 255 V C -0.785 175.316 176.094 0.011 0.000 1.035 255 V CA -0.587 61.869 62.300 0.259 0.000 0.896 255 V CB 1.698 33.668 31.823 0.245 0.000 0.986 255 V HN 0.571 nan 8.190 nan 0.000 0.447 256 Y N 0.979 121.407 120.300 0.214 0.000 2.581 256 Y HA 0.495 5.046 4.550 0.002 0.000 0.345 256 Y C 0.962 176.961 175.900 0.165 0.000 1.036 256 Y CA -0.638 57.590 58.100 0.213 0.000 1.042 256 Y CB 2.545 41.205 38.460 0.333 0.000 1.289 256 Y HN 0.642 nan 8.280 nan 0.000 0.471 257 T N -4.165 110.579 114.554 0.315 0.000 2.975 257 T HA 0.106 4.457 4.350 0.002 0.000 0.257 257 T C -0.347 174.571 174.700 0.362 0.000 1.003 257 T CA -0.020 62.218 62.100 0.230 0.000 0.932 257 T CB 0.201 69.111 68.868 0.070 0.000 1.087 257 T HN 0.441 nan 8.240 nan 0.000 0.512 258 D N 0.780 121.406 120.400 0.377 0.000 2.373 258 D HA 0.288 4.929 4.640 0.002 0.000 0.227 258 D C 0.457 176.877 176.300 0.200 0.000 1.091 258 D CA -1.359 52.815 54.000 0.289 0.000 0.840 258 D CB 0.717 41.646 40.800 0.216 0.000 1.060 258 D HN 0.031 nan 8.370 nan 0.000 0.502 259 F N 4.422 124.336 119.950 -0.060 0.000 2.171 259 F HA -0.110 4.418 4.527 0.001 0.000 0.300 259 F C 1.952 177.676 175.800 -0.126 0.000 1.090 259 F CA 1.755 59.501 58.000 -0.423 0.000 1.293 259 F CB -0.086 38.662 39.000 -0.419 0.000 1.013 259 F HN 0.472 nan 8.300 nan 0.000 0.486 260 A N 0.466 123.264 122.820 -0.037 0.000 1.883 260 A HA -0.133 4.188 4.320 0.002 0.000 0.217 260 A C 2.431 179.913 177.584 -0.171 0.000 1.186 260 A CA 2.086 54.068 52.037 -0.092 0.000 0.624 260 A CB -1.598 17.429 19.000 0.044 0.000 0.822 260 A HN 0.511 nan 8.150 nan 0.000 0.444 261 A N -1.372 121.408 122.820 -0.068 0.000 1.929 261 A HA 0.064 4.385 4.320 0.002 0.000 0.216 261 A C 2.026 179.436 177.584 -0.289 0.000 1.176 261 A CA 1.480 53.505 52.037 -0.020 0.000 0.628 261 A CB -0.666 18.473 19.000 0.231 0.000 0.816 261 A HN 0.744 nan 8.150 nan 0.000 0.444 262 F N 2.310 121.829 119.950 -0.718 0.000 2.075 262 F HA -0.216 4.312 4.527 0.001 0.000 0.297 262 F C 2.676 178.027 175.800 -0.748 0.000 1.113 262 F CA 2.233 59.550 58.000 -1.139 0.000 1.218 262 F CB -0.576 37.887 39.000 -0.894 0.000 0.984 262 F HN 0.290 nan 8.300 nan 0.000 0.472 263 S N 0.862 115.968 115.700 -0.990 0.000 2.383 263 S HA -0.083 4.388 4.470 0.002 0.000 0.227 263 S C 2.284 176.617 174.600 -0.445 0.000 1.026 263 S CA 0.750 58.456 58.200 -0.824 0.000 0.981 263 S CB -1.347 61.333 63.200 -0.866 0.000 0.818 263 S HN 0.512 nan 8.310 nan 0.000 0.472 264 A N 2.385 124.993 122.820 -0.353 0.000 1.902 264 A HA -0.131 4.190 4.320 0.002 0.000 0.217 264 A C 1.958 179.432 177.584 -0.183 0.000 1.181 264 A CA 1.807 53.728 52.037 -0.192 0.000 0.623 264 A CB -0.893 18.036 19.000 -0.119 0.000 0.818 264 A HN 0.468 nan 8.150 nan 0.000 0.443 265 D N -0.687 119.576 120.400 -0.228 0.000 2.149 265 D HA -0.096 4.545 4.640 0.002 0.000 0.201 265 D C 2.216 178.390 176.300 -0.210 0.000 0.972 265 D CA 1.108 55.026 54.000 -0.137 0.000 0.835 265 D CB -0.353 40.450 40.800 0.005 0.000 0.966 265 D HN 0.581 nan 8.370 nan 0.000 0.476 266 Q N 0.271 119.843 119.800 -0.380 0.000 2.124 266 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 266 Q C 1.938 177.740 176.000 -0.330 0.000 0.977 266 Q CA 0.968 56.538 55.803 -0.388 0.000 0.850 266 Q CB 0.006 28.432 28.738 -0.520 0.000 0.901 266 Q HN 0.424 nan 8.270 nan 0.000 0.429 267 E N 0.219 120.258 120.200 -0.270 0.000 2.106 267 E HA -0.151 4.200 4.350 0.002 0.000 0.192 267 E C 2.015 178.524 176.600 -0.153 0.000 0.984 267 E CA 0.445 56.719 56.400 -0.210 0.000 0.806 267 E CB 0.004 29.622 29.700 -0.136 0.000 0.750 267 E HN 0.164 nan 8.360 nan 0.000 0.458 268 R N 0.718 121.143 120.500 -0.125 0.000 2.081 268 R HA -0.096 4.245 4.340 0.002 0.000 0.235 268 R C 2.238 178.492 176.300 -0.075 0.000 1.131 268 R CA 0.919 56.975 56.100 -0.072 0.000 0.960 268 R CB -0.097 30.178 30.300 -0.042 0.000 0.856 268 R HN 0.172 nan 8.270 nan 0.000 0.436 269 L N -0.143 121.002 121.223 -0.129 0.000 2.201 269 L HA -0.078 4.263 4.340 0.002 0.000 0.212 269 L C 1.898 178.600 176.870 -0.280 0.000 1.105 269 L CA 1.548 56.294 54.840 -0.156 0.000 0.775 269 L CB -0.156 41.792 42.059 -0.185 0.000 0.913 269 L HN 0.368 nan 8.230 nan 0.000 0.440 270 T N -3.823 110.507 114.554 -0.373 0.000 3.085 270 T HA 0.423 4.774 4.350 0.002 0.000 0.264 270 T C 0.614 175.369 174.700 0.091 0.000 1.019 270 T CA -0.044 61.757 62.100 -0.499 0.000 0.910 270 T CB 0.183 68.550 68.868 -0.835 0.000 1.059 270 T HN 0.121 nan 8.240 nan 0.000 0.542 271 A N 2.740 125.604 122.820 0.073 0.000 2.388 271 A HA 0.621 4.942 4.320 0.002 0.000 0.257 271 A C -2.539 175.138 177.584 0.155 0.000 1.095 271 A CA -1.469 50.636 52.037 0.114 0.000 0.791 271 A CB -0.089 18.919 19.000 0.013 0.000 1.029 271 A HN 0.250 nan 8.150 nan 0.000 0.489 272 P HA 0.241 nan 4.420 nan 0.000 0.271 272 P C -0.083 177.056 177.300 -0.267 0.000 1.216 272 P CA 0.069 62.910 63.100 -0.432 0.000 0.776 272 P CB 0.615 32.111 31.700 -0.340 0.000 0.881 281 F N 1.637 121.585 119.950 -0.003 0.000 2.640 281 F HA 0.774 5.302 4.527 0.002 0.000 0.324 281 F C 1.313 177.152 175.800 0.064 0.000 1.077 281 F CA -0.038 57.992 58.000 0.050 0.000 0.965 281 F CB 1.102 40.146 39.000 0.074 0.000 1.351 281 F HN 0.747 nan 8.300 nan 0.000 0.487 282 G N 0.648 109.634 108.800 0.310 0.000 2.590 282 G HA2 0.234 4.195 3.960 0.002 0.000 0.276 282 G HA3 0.234 4.195 3.960 0.002 0.000 0.276 282 G C -1.761 173.252 174.900 0.188 0.000 1.337 282 G CA -0.593 44.618 45.100 0.185 0.000 1.030 282 G HN 0.485 nan 8.290 nan 0.000 0.534 283 P HA 0.036 nan 4.420 nan 0.000 0.227 283 P C 0.627 178.013 177.300 0.143 0.000 1.161 283 P CA 0.394 63.566 63.100 0.119 0.000 0.788 283 P CB 0.201 31.950 31.700 0.082 0.000 0.822 284 M N 0.585 120.286 119.600 0.168 0.000 2.260 284 M HA 0.021 4.502 4.480 0.002 0.000 0.348 284 M C 1.315 177.783 176.300 0.281 0.000 1.342 284 M CA 0.633 56.047 55.300 0.190 0.000 1.040 284 M CB -0.269 32.412 32.600 0.136 0.000 1.810 284 M HN -0.129 nan 8.290 nan 0.000 0.453 285 S N 2.481 118.313 115.700 0.219 0.000 2.478 285 S HA 0.060 4.531 4.470 0.002 0.000 0.222 285 S C -0.037 174.766 174.600 0.338 0.000 1.008 285 S CA 0.269 58.596 58.200 0.213 0.000 0.928 285 S CB 0.101 63.376 63.200 0.125 0.000 0.781 285 S HN 0.705 nan 8.310 nan 0.000 0.518 286 Y N 0.337 120.745 120.300 0.181 0.000 2.482 286 Y HA 0.539 5.090 4.550 0.001 0.000 0.334 286 Y C -2.045 173.916 175.900 0.101 0.000 1.091 286 Y CA -0.885 57.323 58.100 0.180 0.000 1.027 286 Y CB 1.259 39.758 38.460 0.065 0.000 1.306 286 Y HN -0.211 nan 8.280 nan 0.000 0.446 287 V N 6.316 126.048 119.914 -0.305 0.000 2.567 287 V HA 0.466 4.587 4.120 0.002 0.000 0.298 287 V C -0.784 174.915 176.094 -0.658 0.000 1.047 287 V CA -0.573 61.500 62.300 -0.379 0.000 0.880 287 V CB 1.629 33.165 31.823 -0.479 0.000 1.009 287 V HN 0.908 nan 8.190 nan 0.000 0.429 288 E N 1.922 121.839 120.200 -0.472 0.000 2.442 288 E HA 0.869 5.220 4.350 0.002 0.000 0.261 288 E C -0.383 176.266 176.600 0.081 0.000 0.935 288 E CA -0.880 55.292 56.400 -0.381 0.000 0.856 288 E CB 2.951 32.375 29.700 -0.459 0.000 1.571 288 E HN 0.799 nan 8.360 nan 0.000 0.431 289 G N -0.217 108.751 108.800 0.279 0.000 2.677 289 G HA2 0.530 4.491 3.960 0.002 0.000 0.291 289 G HA3 0.530 4.491 3.960 0.002 0.000 0.291 289 G C -1.406 173.684 174.900 0.318 0.000 1.435 289 G CA -0.359 45.012 45.100 0.452 0.000 0.826 289 G HN 0.265 nan 8.290 nan 0.000 0.491 290 S N -1.315 114.492 115.700 0.179 0.000 2.570 290 S HA 0.755 5.226 4.470 0.002 0.000 0.286 290 S C -0.740 173.558 174.600 -0.504 0.000 1.099 290 S CA -0.589 57.484 58.200 -0.212 0.000 0.913 290 S CB 2.096 65.102 63.200 -0.323 0.000 1.085 290 S HN 0.692 nan 8.310 nan 0.000 0.480 291 V N 2.609 122.059 119.914 -0.772 0.000 2.495 291 V HA 0.584 4.705 4.120 0.002 0.000 0.298 291 V C -1.518 174.002 176.094 -0.957 0.000 1.031 291 V CA -0.553 61.255 62.300 -0.821 0.000 0.871 291 V CB 1.031 32.259 31.823 -0.991 0.000 0.988 291 V HN 0.805 nan 8.190 nan 0.000 0.432 292 F N 3.816 123.553 119.950 -0.355 0.000 2.460 292 F HA 0.560 5.088 4.527 0.002 0.000 0.341 292 F C 0.229 175.890 175.800 -0.231 0.000 1.130 292 F CA -0.975 56.891 58.000 -0.223 0.000 0.962 292 F CB 1.856 40.749 39.000 -0.178 0.000 1.171 292 F HN 0.401 nan 8.300 nan 0.000 0.436 293 V N 0.665 120.573 119.914 -0.010 0.000 2.686 293 V HA 0.241 4.362 4.120 0.002 0.000 0.295 293 V C 1.108 177.205 176.094 0.004 0.000 1.055 293 V CA -0.547 61.743 62.300 -0.017 0.000 1.050 293 V CB 1.122 32.957 31.823 0.020 0.000 0.984 293 V HN 0.836 nan 8.190 nan 0.000 0.482 294 N N 2.526 121.212 118.700 -0.022 0.000 2.094 294 N HA -0.262 4.479 4.740 0.002 0.000 0.191 294 N C 1.681 177.186 175.510 -0.008 0.000 1.023 294 N CA 2.155 55.191 53.050 -0.023 0.000 0.857 294 N CB -0.308 38.162 38.487 -0.029 0.000 1.013 294 N HN 0.952 nan 8.380 nan 0.000 0.426 295 Q N 0.082 119.882 119.800 0.001 0.000 2.197 295 Q HA -0.082 4.259 4.340 0.002 0.000 0.207 295 Q C 0.782 176.791 176.000 0.015 0.000 0.984 295 Q CA 1.905 57.711 55.803 0.006 0.000 0.869 295 Q CB -0.332 28.410 28.738 0.008 0.000 0.906 295 Q HN 0.504 nan 8.270 nan 0.000 0.426 296 S N -1.768 113.950 115.700 0.029 0.000 2.843 296 S HA 0.177 4.648 4.470 0.002 0.000 0.249 296 S C 0.949 175.575 174.600 0.044 0.000 1.047 296 S CA -0.257 57.967 58.200 0.041 0.000 1.042 296 S CB 0.082 63.320 63.200 0.063 0.000 0.936 296 S HN 0.256 nan 8.310 nan 0.000 0.531 297 L N 2.682 123.914 121.223 0.016 0.000 1.956 297 L HA 0.006 4.347 4.340 0.002 0.000 0.216 297 L C 2.621 179.447 176.870 -0.074 0.000 1.073 297 L CA 2.605 57.431 54.840 -0.022 0.000 0.762 297 L CB -1.357 40.663 42.059 -0.064 0.000 0.889 297 L HN 0.454 nan 8.230 nan 0.000 0.433 298 A N -1.856 120.925 122.820 -0.066 0.000 1.892 298 A HA -0.253 4.068 4.320 0.002 0.000 0.218 298 A C 2.267 179.828 177.584 -0.038 0.000 1.188 298 A CA 2.629 54.623 52.037 -0.073 0.000 0.631 298 A CB -1.347 17.625 19.000 -0.047 0.000 0.822 298 A HN 0.582 nan 8.150 nan 0.000 0.447 299 T N 0.174 114.729 114.554 0.001 0.000 2.708 299 T HA -0.125 4.226 4.350 0.002 0.000 0.266 299 T C 1.532 176.270 174.700 0.063 0.000 1.037 299 T CA 1.575 63.695 62.100 0.033 0.000 1.146 299 T CB -0.449 68.447 68.868 0.047 0.000 0.865 299 T HN 0.492 nan 8.240 nan 0.000 0.435 300 D N 1.095 121.552 120.400 0.096 0.000 2.144 300 D HA 0.011 4.652 4.640 0.002 0.000 0.200 300 D C 2.166 178.559 176.300 0.156 0.000 0.978 300 D CA 0.629 54.749 54.000 0.199 0.000 0.833 300 D CB -0.428 40.586 40.800 0.356 0.000 0.961 300 D HN 0.305 nan 8.370 nan 0.000 0.470 301 L N 0.675 121.843 121.223 -0.092 0.000 2.046 301 L HA -0.152 4.189 4.340 0.002 0.000 0.208 301 L C 2.518 179.430 176.870 0.070 0.000 1.077 301 L CA 1.195 55.906 54.840 -0.215 0.000 0.747 301 L CB -0.408 41.393 42.059 -0.430 0.000 0.896 301 L HN -0.012 nan 8.230 nan 0.000 0.432 302 A N 0.068 122.909 122.820 0.035 0.000 1.898 302 A HA -0.180 4.141 4.320 0.002 0.000 0.216 302 A C 1.902 179.538 177.584 0.087 0.000 1.181 302 A CA 1.668 53.742 52.037 0.061 0.000 0.620 302 A CB -0.527 18.491 19.000 0.031 0.000 0.819 302 A HN 0.424 nan 8.150 nan 0.000 0.442 303 N N 0.261 119.024 118.700 0.106 0.000 2.573 303 N HA -0.096 4.645 4.740 0.002 0.000 0.187 303 N C 1.663 177.259 175.510 0.143 0.000 1.107 303 N CA 1.535 54.658 53.050 0.121 0.000 0.918 303 N CB -0.636 37.933 38.487 0.136 0.000 0.966 303 N HN 0.738 nan 8.380 nan 0.000 0.448 304 T N -3.255 111.398 114.554 0.164 0.000 2.915 304 T HA 0.009 4.360 4.350 0.002 0.000 0.269 304 T C 1.670 176.429 174.700 0.099 0.000 1.071 304 T CA 1.191 63.387 62.100 0.159 0.000 1.132 304 T CB -0.384 68.559 68.868 0.125 0.000 0.878 304 T HN 0.276 nan 8.240 nan 0.000 0.479 305 G N 0.232 109.069 108.800 0.061 0.000 2.184 305 G HA2 -0.313 3.648 3.960 0.002 0.000 0.264 305 G HA3 -0.313 3.648 3.960 0.002 0.000 0.264 305 G C 0.380 175.230 174.900 -0.083 0.000 0.975 305 G CA 0.441 45.549 45.100 0.014 0.000 0.642 305 G HN 0.577 nan 8.290 nan 0.000 0.536 306 F N -0.019 119.737 119.950 -0.323 0.000 2.419 306 F HA 0.589 5.117 4.527 0.001 0.000 0.283 306 F C 1.018 176.508 175.800 -0.518 0.000 1.044 306 F CA -0.285 57.362 58.000 -0.587 0.000 1.376 306 F CB 0.295 38.758 39.000 -0.894 0.000 1.131 306 F HN -0.016 nan 8.300 nan 0.000 0.585 307 F N 1.524 121.491 119.950 0.029 0.000 2.389 307 F HA 0.295 4.823 4.527 0.002 0.000 0.337 307 F C 1.020 176.741 175.800 -0.132 0.000 1.112 307 F CA -0.892 57.041 58.000 -0.113 0.000 1.192 307 F CB 0.332 39.206 39.000 -0.211 0.000 1.185 307 F HN -0.124 nan 8.300 nan 0.000 0.552 308 T N -2.083 112.524 114.554 0.089 0.000 2.847 308 T HA 0.170 4.521 4.350 0.002 0.000 0.279 308 T C 0.821 175.535 174.700 0.022 0.000 0.984 308 T CA -0.804 61.311 62.100 0.025 0.000 0.988 308 T CB 0.931 69.808 68.868 0.016 0.000 1.040 308 T HN 0.529 nan 8.240 nan 0.000 0.528 309 D N 0.554 120.957 120.400 0.005 0.000 2.218 309 D HA -0.069 4.572 4.640 0.002 0.000 0.204 309 D C 2.223 178.515 176.300 -0.013 0.000 0.976 309 D CA 1.367 55.363 54.000 -0.007 0.000 0.853 309 D CB -0.330 40.467 40.800 -0.005 0.000 0.939 309 D HN 0.734 nan 8.370 nan 0.000 0.481 310 A N 1.344 124.166 122.820 0.002 0.000 1.930 310 A HA -0.159 4.162 4.320 0.002 0.000 0.217 310 A C 1.838 179.429 177.584 0.012 0.000 1.175 310 A CA 1.288 53.331 52.037 0.009 0.000 0.627 310 A CB -0.134 18.878 19.000 0.020 0.000 0.815 310 A HN 0.018 nan 8.150 nan 0.000 0.443 311 D N -0.051 120.357 120.400 0.013 0.000 2.117 311 D HA -0.099 4.542 4.640 0.002 0.000 0.198 311 D C 2.114 178.283 176.300 -0.219 0.000 0.982 311 D CA 1.407 55.377 54.000 -0.049 0.000 0.828 311 D CB -0.531 40.179 40.800 -0.150 0.000 0.967 311 D HN 0.212 nan 8.370 nan 0.000 0.464 312 V N 1.867 121.660 119.914 -0.202 0.000 2.255 312 V HA -0.278 3.843 4.120 0.002 0.000 0.247 312 V C 2.644 178.653 176.094 -0.142 0.000 1.051 312 V CA 1.980 64.139 62.300 -0.234 0.000 1.018 312 V CB -0.907 30.834 31.823 -0.136 0.000 0.641 312 V HN 0.189 nan 8.190 nan 0.000 0.445 313 A N -0.237 122.542 122.820 -0.069 0.000 1.908 313 A HA -0.272 4.049 4.320 0.002 0.000 0.218 313 A C 2.368 179.956 177.584 0.006 0.000 1.181 313 A CA 2.126 54.145 52.037 -0.030 0.000 0.627 313 A CB -0.549 18.444 19.000 -0.012 0.000 0.818 313 A HN 0.528 nan 8.150 nan 0.000 0.445 314 R N -0.776 119.749 120.500 0.042 0.000 2.081 314 R HA -0.036 4.305 4.340 0.002 0.000 0.235 314 R C 1.985 178.454 176.300 0.281 0.000 1.131 314 R CA 1.607 57.805 56.100 0.162 0.000 0.960 314 R CB -0.437 29.949 30.300 0.142 0.000 0.856 314 R HN 0.605 nan 8.270 nan 0.000 0.436 315 I N -0.019 120.638 120.570 0.144 0.000 2.353 315 I HA -0.209 3.962 4.170 0.002 0.000 0.248 315 I C 2.173 178.227 176.117 -0.104 0.000 1.119 315 I CA 0.836 62.131 61.300 -0.009 0.000 1.417 315 I CB -0.141 37.685 38.000 -0.290 0.000 1.078 315 I HN -0.048 nan 8.210 nan 0.000 0.421 316 V N 1.142 120.997 119.914 -0.099 0.000 2.343 316 V HA -0.293 3.828 4.120 0.002 0.000 0.247 316 V C 2.732 178.798 176.094 -0.047 0.000 1.051 316 V CA 2.019 64.267 62.300 -0.085 0.000 1.036 316 V CB -0.970 30.809 31.823 -0.073 0.000 0.654 316 V HN 0.490 nan 8.190 nan 0.000 0.451 317 A N -0.008 122.807 122.820 -0.008 0.000 1.877 317 A HA -0.191 4.130 4.320 0.002 0.000 0.216 317 A C 2.162 179.745 177.584 -0.002 0.000 1.186 317 A CA 2.047 54.091 52.037 0.012 0.000 0.620 317 A CB -0.607 18.422 19.000 0.049 0.000 0.822 317 A HN 0.464 nan 8.150 nan 0.000 0.443 318 L N 0.062 121.277 121.223 -0.014 0.000 2.012 318 L HA -0.137 4.204 4.340 0.002 0.000 0.210 318 L C 2.618 179.420 176.870 -0.113 0.000 1.073 318 L CA 2.489 57.263 54.840 -0.110 0.000 0.748 318 L CB -1.029 40.797 42.059 -0.388 0.000 0.891 318 L HN 0.354 nan 8.230 nan 0.000 0.431 319 A N -0.309 122.441 122.820 -0.117 0.000 1.892 319 A HA -0.163 4.158 4.320 0.002 0.000 0.218 319 A C 2.377 179.929 177.584 -0.054 0.000 1.188 319 A CA 2.012 53.995 52.037 -0.090 0.000 0.631 319 A CB -1.764 17.179 19.000 -0.095 0.000 0.822 319 A HN 0.588 nan 8.150 nan 0.000 0.447 320 G N -0.742 108.033 108.800 -0.042 0.000 2.422 320 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 320 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 320 G C 1.415 176.305 174.900 -0.017 0.000 1.146 320 G CA 1.027 46.113 45.100 -0.025 0.000 0.769 320 G HN 0.678 nan 8.290 nan 0.000 0.547 321 E N 0.024 120.214 120.200 -0.017 0.000 2.077 321 E HA -0.077 4.274 4.350 0.002 0.000 0.193 321 E C 2.538 179.133 176.600 -0.009 0.000 0.989 321 E CA 0.610 57.005 56.400 -0.009 0.000 0.800 321 E CB -0.002 29.695 29.700 -0.004 0.000 0.746 321 E HN 0.127 nan 8.360 nan 0.000 0.452 322 R N 0.657 121.145 120.500 -0.019 0.000 2.297 322 R HA 0.035 4.376 4.340 0.002 0.000 0.197 322 R C 0.399 176.699 176.300 0.000 0.000 0.943 322 R CA 0.178 56.274 56.100 -0.007 0.000 1.038 322 R CB -0.779 29.514 30.300 -0.011 0.000 0.957 322 R HN 0.160 nan 8.270 nan 0.000 0.484 323 N N 0.338 119.033 118.700 -0.007 0.000 2.740 323 N HA -0.197 4.544 4.740 0.002 0.000 0.248 323 N C -1.107 174.403 175.510 -0.001 0.000 1.062 323 N CA 0.773 53.821 53.050 -0.004 0.000 0.704 323 N CB -0.854 37.635 38.487 0.003 0.000 0.968 323 N HN 0.363 nan 8.380 nan 0.000 0.547 324 A N -0.236 122.579 122.820 -0.009 0.000 2.331 324 A HA 0.522 4.843 4.320 0.002 0.000 0.283 324 A C 1.518 179.089 177.584 -0.022 0.000 1.142 324 A CA 0.261 52.295 52.037 -0.005 0.000 0.812 324 A CB 0.377 19.368 19.000 -0.016 0.000 1.074 324 A HN 0.698 nan 8.150 nan 0.000 0.497 325 T N -1.335 113.212 114.554 -0.012 0.000 3.081 325 T HA 0.258 4.609 4.350 0.002 0.000 0.250 325 T C 0.563 175.232 174.700 -0.052 0.000 1.100 325 T CA 0.848 62.935 62.100 -0.022 0.000 1.038 325 T CB -0.562 68.301 68.868 -0.008 0.000 0.962 325 T HN 1.189 nan 8.240 nan 0.000 0.516 326 T N -0.978 113.519 114.554 -0.095 0.000 2.923 326 T HA 0.686 5.037 4.350 0.002 0.000 0.311 326 T C -1.244 173.209 174.700 -0.412 0.000 1.183 326 T CA -0.744 61.202 62.100 -0.258 0.000 1.020 326 T CB 2.008 70.694 68.868 -0.302 0.000 1.165 326 T HN -0.008 nan 8.240 nan 0.000 0.482 327 V N 2.332 121.945 119.914 -0.503 0.000 2.680 327 V HA 0.655 4.776 4.120 0.002 0.000 0.309 327 V C -1.438 174.291 176.094 -0.608 0.000 1.052 327 V CA -0.904 61.163 62.300 -0.389 0.000 0.908 327 V CB 1.739 33.479 31.823 -0.137 0.000 1.001 327 V HN 0.952 nan 8.190 nan 0.000 0.431 328 Y N 1.321 121.612 120.300 -0.015 0.000 2.485 328 Y HA 0.714 5.265 4.550 0.001 0.000 0.345 328 Y C 0.298 176.240 175.900 0.070 0.000 0.998 328 Y CA -0.725 57.195 58.100 -0.301 0.000 1.059 328 Y CB 2.276 40.116 38.460 -1.035 0.000 1.234 328 Y HN 0.523 nan 8.280 nan 0.000 0.461 329 S N 2.861 118.731 115.700 0.284 0.000 2.614 329 S HA 0.614 5.085 4.470 0.002 0.000 0.288 329 S C -1.128 173.834 174.600 0.603 0.000 1.137 329 S CA -0.533 57.988 58.200 0.535 0.000 0.992 329 S CB 0.353 63.921 63.200 0.614 0.000 1.026 329 S HN 0.594 nan 8.310 nan 0.000 0.486 330 I N 3.675 124.640 120.570 0.659 0.000 2.428 330 I HA 0.355 4.526 4.170 0.002 0.000 0.289 330 I C 0.414 176.719 176.117 0.314 0.000 1.019 330 I CA -0.239 61.352 61.300 0.484 0.000 1.351 330 I CB 1.227 39.460 38.000 0.388 0.000 1.412 330 I HN 0.655 nan 8.210 nan 0.000 0.513 331 E N 5.975 126.337 120.200 0.270 0.000 2.165 331 E HA 0.713 5.064 4.350 0.002 0.000 0.266 331 E C -1.566 175.250 176.600 0.360 0.000 0.889 331 E CA -0.618 55.956 56.400 0.290 0.000 0.756 331 E CB 1.666 31.597 29.700 0.385 0.000 1.131 331 E HN 0.719 nan 8.360 nan 0.000 0.411 332 A N 2.889 125.916 122.820 0.345 0.000 2.556 332 A HA 0.751 5.072 4.320 0.002 0.000 0.294 332 A C -0.652 177.080 177.584 0.247 0.000 1.091 332 A CA -0.573 51.655 52.037 0.319 0.000 0.704 332 A CB 1.907 21.011 19.000 0.173 0.000 1.300 332 A HN 0.613 nan 8.150 nan 0.000 0.406 333 T N -1.128 113.507 114.554 0.135 0.000 2.906 333 T HA 0.744 5.095 4.350 0.002 0.000 0.295 333 T C -1.037 173.679 174.700 0.026 0.000 1.075 333 T CA -0.633 61.429 62.100 -0.064 0.000 1.005 333 T CB 1.279 69.796 68.868 -0.585 0.000 1.136 333 T HN 0.618 nan 8.240 nan 0.000 0.498 334 L N 2.570 123.815 121.223 0.036 0.000 2.415 334 L HA 0.457 4.798 4.340 0.002 0.000 0.268 334 L C -0.614 176.329 176.870 0.121 0.000 0.984 334 L CA -1.020 53.873 54.840 0.088 0.000 0.853 334 L CB 1.614 43.731 42.059 0.098 0.000 1.215 334 L HN 0.687 nan 8.230 nan 0.000 0.419 335 N N 3.218 121.948 118.700 0.051 0.000 2.525 335 N HA 0.449 5.190 4.740 0.002 0.000 0.271 335 N C -0.988 174.589 175.510 0.110 0.000 1.194 335 N CA 0.103 53.136 53.050 -0.028 0.000 0.964 335 N CB 1.172 39.547 38.487 -0.187 0.000 1.126 335 N HN 0.444 nan 8.380 nan 0.000 0.452 336 Y N -2.410 117.830 120.300 -0.101 0.000 2.641 336 Y HA 0.400 4.951 4.550 0.002 0.000 0.333 336 Y C -1.289 174.573 175.900 -0.062 0.000 1.174 336 Y CA -1.440 56.621 58.100 -0.064 0.000 1.057 336 Y CB 0.483 38.925 38.460 -0.030 0.000 1.322 336 Y HN 0.459 nan 8.280 nan 0.000 0.457 337 D N -0.480 119.948 120.400 0.046 0.000 2.478 337 D HA 0.257 4.898 4.640 0.002 0.000 0.263 337 D C -0.020 176.315 176.300 0.058 0.000 1.153 337 D CA -0.768 53.212 54.000 -0.034 0.000 1.038 337 D CB 0.587 41.383 40.800 -0.006 0.000 1.120 337 D HN 0.551 nan 8.370 nan 0.000 0.564 338 N N -0.529 118.180 118.700 0.015 0.000 2.571 338 N HA 0.023 4.764 4.740 0.002 0.000 0.189 338 N C 0.149 175.705 175.510 0.077 0.000 1.154 338 N CA 0.329 53.410 53.050 0.052 0.000 0.907 338 N CB -0.478 38.019 38.487 0.017 0.000 0.977 338 N HN 0.598 nan 8.380 nan 0.000 0.449 339 A N 0.903 123.770 122.820 0.079 0.000 2.624 339 A HA -0.050 4.271 4.320 0.002 0.000 0.231 339 A C 1.799 179.419 177.584 0.061 0.000 1.034 339 A CA 0.784 52.857 52.037 0.060 0.000 0.754 339 A CB 0.062 19.096 19.000 0.057 0.000 0.953 339 A HN 0.458 nan 8.150 nan 0.000 0.509 340 T N -0.070 114.508 114.554 0.039 0.000 2.759 340 T HA -0.093 4.258 4.350 0.002 0.000 0.269 340 T C 1.492 176.207 174.700 0.025 0.000 1.042 340 T CA 1.845 63.964 62.100 0.032 0.000 1.140 340 T CB -0.345 68.535 68.868 0.021 0.000 0.864 340 T HN 1.292 nan 8.240 nan 0.000 0.455 341 A N 0.708 123.539 122.820 0.019 0.000 2.238 341 A HA 0.752 5.073 4.320 0.002 0.000 0.210 341 A C 2.618 180.195 177.584 -0.011 0.000 1.179 341 A CA 0.912 52.951 52.037 0.003 0.000 0.827 341 A CB -0.878 18.122 19.000 0.001 0.000 0.856 341 A HN 0.682 nan 8.150 nan 0.000 0.488 342 A N 0.815 123.644 122.820 0.015 0.000 1.881 342 A HA -0.080 4.241 4.320 0.002 0.000 0.219 342 A C 2.530 180.007 177.584 -0.179 0.000 1.215 342 A CA 2.697 54.730 52.037 -0.006 0.000 0.648 342 A CB -1.325 17.788 19.000 0.188 0.000 0.832 342 A HN 1.217 nan 8.150 nan 0.000 0.455 343 A N -0.529 122.214 122.820 -0.129 0.000 1.884 343 A HA 0.013 4.334 4.320 0.002 0.000 0.219 343 A C 2.587 180.073 177.584 -0.164 0.000 1.197 343 A CA 3.063 54.985 52.037 -0.191 0.000 0.637 343 A CB -1.293 17.680 19.000 -0.046 0.000 0.827 343 A HN 1.385 nan 8.150 nan 0.000 0.450 344 A N -0.577 122.189 122.820 -0.090 0.000 1.933 344 A HA 0.172 4.493 4.320 0.002 0.000 0.218 344 A C 2.500 180.038 177.584 -0.078 0.000 1.175 344 A CA 2.176 54.172 52.037 -0.067 0.000 0.628 344 A CB -0.985 17.992 19.000 -0.038 0.000 0.814 344 A HN 1.164 nan 8.150 nan 0.000 0.444 345 A N -0.591 122.176 122.820 -0.088 0.000 1.930 345 A HA 0.039 4.360 4.320 0.002 0.000 0.217 345 A C 2.209 179.729 177.584 -0.106 0.000 1.175 345 A CA 1.669 53.661 52.037 -0.076 0.000 0.627 345 A CB -0.828 18.136 19.000 -0.059 0.000 0.815 345 A HN 0.366 nan 8.150 nan 0.000 0.443 346 V N 0.768 120.562 119.914 -0.200 0.000 2.295 346 V HA -0.254 3.867 4.120 0.002 0.000 0.246 346 V C 2.179 178.195 176.094 -0.130 0.000 1.049 346 V CA 2.246 64.404 62.300 -0.237 0.000 1.024 346 V CB -0.813 30.691 31.823 -0.532 0.000 0.648 346 V HN 0.518 nan 8.190 nan 0.000 0.447 347 D N -0.323 120.008 120.400 -0.116 0.000 2.104 347 D HA -0.219 4.422 4.640 0.002 0.000 0.194 347 D C 2.302 178.581 176.300 -0.034 0.000 0.994 347 D CA 1.488 55.452 54.000 -0.060 0.000 0.830 347 D CB -0.203 40.567 40.800 -0.050 0.000 0.959 347 D HN 0.535 nan 8.370 nan 0.000 0.452 348 Q N 0.065 119.844 119.800 -0.036 0.000 2.046 348 Q HA -0.173 4.168 4.340 0.002 0.000 0.200 348 Q C 2.106 178.102 176.000 -0.007 0.000 0.975 348 Q CA 1.137 56.930 55.803 -0.017 0.000 0.836 348 Q CB -0.031 28.696 28.738 -0.018 0.000 0.896 348 Q HN 0.147 nan 8.270 nan 0.000 0.428 349 E N 0.917 121.108 120.200 -0.015 0.000 2.058 349 E HA -0.206 4.145 4.350 0.002 0.000 0.194 349 E C 1.750 178.360 176.600 0.017 0.000 0.997 349 E CA 0.871 57.272 56.400 0.002 0.000 0.801 349 E CB -0.276 29.422 29.700 -0.003 0.000 0.746 349 E HN 0.199 nan 8.360 nan 0.000 0.450 350 L N 0.295 121.525 121.223 0.011 0.000 2.017 350 L HA -0.025 4.316 4.340 0.002 0.000 0.208 350 L C 2.222 179.118 176.870 0.044 0.000 1.073 350 L CA 2.294 57.153 54.840 0.031 0.000 0.745 350 L CB -1.121 40.952 42.059 0.023 0.000 0.894 350 L HN 0.206 nan 8.230 nan 0.000 0.432 351 A N -1.613 121.225 122.820 0.030 0.000 1.908 351 A HA -0.253 4.068 4.320 0.002 0.000 0.218 351 A C 2.539 180.152 177.584 0.048 0.000 1.181 351 A CA 2.068 54.129 52.037 0.040 0.000 0.627 351 A CB -1.149 17.864 19.000 0.021 0.000 0.818 351 A HN 0.561 nan 8.150 nan 0.000 0.445 352 S N -0.679 115.043 115.700 0.037 0.000 2.348 352 S HA -0.129 4.342 4.470 0.002 0.000 0.221 352 S C 1.932 176.563 174.600 0.052 0.000 1.033 352 S CA 1.713 59.935 58.200 0.037 0.000 1.010 352 S CB -0.563 62.653 63.200 0.027 0.000 0.891 352 S HN 0.309 nan 8.310 nan 0.000 0.442 353 V N 2.526 122.475 119.914 0.060 0.000 2.295 353 V HA -0.144 3.977 4.120 0.002 0.000 0.246 353 V C 2.469 178.629 176.094 0.110 0.000 1.049 353 V CA 1.909 64.254 62.300 0.075 0.000 1.024 353 V CB -0.823 31.044 31.823 0.074 0.000 0.648 353 V HN 0.500 nan 8.190 nan 0.000 0.447 354 L N 0.625 121.930 121.223 0.136 0.000 2.187 354 L HA -0.120 4.221 4.340 0.002 0.000 0.213 354 L C 2.555 179.551 176.870 0.210 0.000 1.100 354 L CA 1.595 56.581 54.840 0.243 0.000 0.765 354 L CB -1.152 41.058 42.059 0.252 0.000 0.904 354 L HN 0.509 nan 8.230 nan 0.000 0.437 355 G N -0.454 108.414 108.800 0.114 0.000 2.509 355 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 355 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 355 G C 1.594 176.521 174.900 0.044 0.000 1.124 355 G CA 1.132 46.267 45.100 0.059 0.000 0.776 355 G HN 0.478 nan 8.290 nan 0.000 0.547 356 T N -1.436 113.158 114.554 0.066 0.000 3.081 356 T HA 0.410 4.761 4.350 0.002 0.000 0.250 356 T C 0.982 175.723 174.700 0.068 0.000 1.100 356 T CA -0.255 61.876 62.100 0.053 0.000 1.038 356 T CB -0.040 68.858 68.868 0.050 0.000 0.962 356 T HN 0.088 nan 8.240 nan 0.000 0.516 357 L N 0.466 121.755 121.223 0.109 0.000 2.416 357 L HA 0.541 4.882 4.340 0.002 0.000 0.263 357 L C 0.649 177.547 176.870 0.046 0.000 1.065 357 L CA -0.969 53.969 54.840 0.163 0.000 0.798 357 L CB 1.271 43.554 42.059 0.373 0.000 1.267 357 L HN -0.018 nan 8.230 nan 0.000 0.467 358 S N -1.397 114.384 115.700 0.135 0.000 2.843 358 S HA 0.209 4.680 4.470 0.002 0.000 0.249 358 S C -0.391 174.195 174.600 -0.023 0.000 1.047 358 S CA -0.588 57.628 58.200 0.027 0.000 1.042 358 S CB -0.212 63.061 63.200 0.121 0.000 0.936 358 S HN 0.449 nan 8.310 nan 0.000 0.531 359 Y N -0.025 120.181 120.300 -0.155 0.000 2.385 359 Y HA 0.506 5.057 4.550 0.002 0.000 0.346 359 Y C 0.351 176.086 175.900 -0.274 0.000 1.270 359 Y CA -1.270 56.370 58.100 -0.767 0.000 1.472 359 Y CB -0.221 37.802 38.460 -0.728 0.000 1.354 359 Y HN -0.124 nan 8.280 nan 0.000 0.611 360 V N 2.106 121.958 119.914 -0.103 0.000 2.540 360 V HA -0.103 4.018 4.120 0.002 0.000 0.297 360 V C 0.615 176.814 176.094 0.176 0.000 1.024 360 V CA -0.249 62.051 62.300 0.000 0.000 1.105 360 V CB 0.029 31.777 31.823 -0.124 0.000 0.938 360 V HN 0.881 nan 8.190 nan 0.000 0.482 361 E N 3.964 124.193 120.200 0.049 0.000 2.765 361 E HA 0.093 4.444 4.350 0.002 0.000 0.256 361 E C 1.282 178.003 176.600 0.201 0.000 0.935 361 E CA 0.861 57.289 56.400 0.048 0.000 0.954 361 E CB -0.104 29.605 29.700 0.015 0.000 0.908 361 E HN 1.094 nan 8.360 nan 0.000 0.500 362 G N 4.032 112.913 108.800 0.134 0.000 2.159 362 G HA2 -0.297 3.664 3.960 0.002 0.000 0.256 362 G HA3 -0.297 3.664 3.960 0.002 0.000 0.256 362 G C 0.122 174.855 174.900 -0.279 0.000 0.977 362 G CA 0.196 45.265 45.100 -0.051 0.000 0.652 362 G HN 0.551 nan 8.290 nan 0.000 0.531 363 F N 1.610 121.582 119.950 0.036 0.000 2.883 363 F HA 0.667 5.195 4.527 0.001 0.000 0.312 363 F C 0.863 176.517 175.800 -0.245 0.000 1.246 363 F CA 0.006 57.959 58.000 -0.078 0.000 1.238 363 F CB 0.875 39.986 39.000 0.185 0.000 1.195 363 F HN 0.395 nan 8.300 nan 0.000 0.526 364 A N 0.818 123.343 122.820 -0.492 0.000 2.318 364 A HA 0.792 5.113 4.320 0.002 0.000 0.317 364 A C -1.224 176.023 177.584 -0.562 0.000 1.159 364 A CA -0.341 51.421 52.037 -0.458 0.000 0.799 364 A CB 0.485 19.241 19.000 -0.406 0.000 1.194 364 A HN 0.286 nan 8.150 nan 0.000 0.479 365 F N 1.032 121.045 119.950 0.105 0.000 2.493 365 F HA 0.489 5.017 4.527 0.002 0.000 0.329 365 F C 0.443 176.398 175.800 0.259 0.000 1.126 365 F CA -0.224 57.909 58.000 0.223 0.000 0.937 365 F CB 2.242 41.528 39.000 0.476 0.000 1.146 365 F HN 0.577 nan 8.300 nan 0.000 0.442 366 Q N 3.385 123.343 119.800 0.263 0.000 2.345 366 Q HA 0.750 5.091 4.340 0.002 0.000 0.268 366 Q C -0.765 175.262 176.000 0.046 0.000 1.054 366 Q CA -1.181 54.742 55.803 0.200 0.000 0.835 366 Q CB 3.319 32.123 28.738 0.111 0.000 1.339 366 Q HN 0.633 nan 8.270 nan 0.000 0.447 367 R N 0.519 121.057 120.500 0.062 0.000 2.774 367 R HA 0.452 4.793 4.340 0.002 0.000 0.272 367 R C -1.680 174.723 176.300 0.172 0.000 1.000 367 R CA -0.795 55.276 56.100 -0.048 0.000 0.906 367 R CB 2.010 32.084 30.300 -0.377 0.000 1.227 367 R HN 0.616 nan 8.270 nan 0.000 0.468 368 D N 1.316 121.811 120.400 0.158 0.000 2.686 368 D HA 0.411 5.052 4.640 0.002 0.000 0.249 368 D C -1.174 175.243 176.300 0.194 0.000 1.260 368 D CA -0.521 53.609 54.000 0.216 0.000 0.910 368 D CB 1.649 42.562 40.800 0.189 0.000 1.323 368 D HN 0.343 nan 8.370 nan 0.000 0.561 369 V N 0.560 120.604 119.914 0.216 0.000 3.167 369 V HA 0.969 5.090 4.120 0.002 0.000 0.310 369 V C -0.181 175.960 176.094 0.079 0.000 1.207 369 V CA -1.075 61.325 62.300 0.166 0.000 1.059 369 V CB 1.237 33.222 31.823 0.269 0.000 1.079 369 V HN 0.618 nan 8.190 nan 0.000 0.446 370 A N 0.186 123.038 122.820 0.053 0.000 2.425 370 A HA 0.465 4.786 4.320 0.002 0.000 0.249 370 A C 0.514 178.126 177.584 0.047 0.000 1.084 370 A CA 0.135 52.183 52.037 0.018 0.000 0.781 370 A CB -0.272 18.734 19.000 0.010 0.000 1.019 370 A HN 1.343 nan 8.150 nan 0.000 0.490 371 Y N 2.634 122.863 120.300 -0.118 0.000 2.081 371 Y HA -0.272 4.280 4.550 0.002 0.000 0.280 371 Y C 2.419 178.251 175.900 -0.113 0.000 1.163 371 Y CA 2.539 60.568 58.100 -0.118 0.000 1.135 371 Y CB -0.763 37.621 38.460 -0.126 0.000 0.970 371 Y HN 0.689 nan 8.280 nan 0.000 0.498 372 A N 0.255 122.954 122.820 -0.202 0.000 1.940 372 A HA -0.115 4.206 4.320 0.002 0.000 0.219 372 A C 2.473 179.886 177.584 -0.284 0.000 1.176 372 A CA 2.072 53.907 52.037 -0.336 0.000 0.631 372 A CB -1.483 17.406 19.000 -0.185 0.000 0.814 372 A HN 0.627 nan 8.150 nan 0.000 0.446 373 A N -1.122 121.611 122.820 -0.145 0.000 1.933 373 A HA -0.019 4.302 4.320 0.002 0.000 0.218 373 A C 2.028 179.520 177.584 -0.153 0.000 1.175 373 A CA 1.603 53.587 52.037 -0.089 0.000 0.628 373 A CB -0.671 18.337 19.000 0.012 0.000 0.814 373 A HN 0.734 nan 8.150 nan 0.000 0.444 374 F N 0.707 120.447 119.950 -0.350 0.000 2.084 374 F HA -0.107 4.421 4.527 0.002 0.000 0.296 374 F C 1.890 177.320 175.800 -0.617 0.000 1.111 374 F CA 1.678 59.311 58.000 -0.611 0.000 1.224 374 F CB -0.430 38.137 39.000 -0.721 0.000 0.991 374 F HN 0.127 nan 8.300 nan 0.000 0.471 375 L N -0.041 120.701 121.223 -0.802 0.000 2.081 375 L HA -0.231 4.110 4.340 0.002 0.000 0.212 375 L C 1.284 177.735 176.870 -0.698 0.000 1.080 375 L CA 1.932 56.204 54.840 -0.947 0.000 0.754 375 L CB -0.705 40.663 42.059 -1.152 0.000 0.893 375 L HN 0.174 nan 8.230 nan 0.000 0.433 376 D N -0.614 119.492 120.400 -0.490 0.000 2.427 376 D HA -0.008 4.633 4.640 0.002 0.000 0.224 376 D C 1.881 178.093 176.300 -0.146 0.000 1.157 376 D CA -0.135 53.707 54.000 -0.264 0.000 0.828 376 D CB 0.261 40.945 40.800 -0.193 0.000 0.974 376 D HN 0.181 nan 8.370 nan 0.000 0.498 377 R N -0.813 119.531 120.500 -0.260 0.000 2.159 377 R HA -0.104 4.237 4.340 0.002 0.000 0.237 377 R C 1.212 177.524 176.300 0.020 0.000 1.131 377 R CA 1.174 57.213 56.100 -0.101 0.000 0.982 377 R CB -0.631 29.561 30.300 -0.181 0.000 0.868 377 R HN 0.103 nan 8.270 nan 0.000 0.453 378 V N 1.085 121.014 119.914 0.026 0.000 2.719 378 V HA -0.149 3.972 4.120 0.002 0.000 0.252 378 V C 2.262 178.431 176.094 0.126 0.000 1.065 378 V CA 1.737 64.115 62.300 0.130 0.000 1.086 378 V CB -0.707 31.262 31.823 0.243 0.000 0.700 378 V HN 0.454 nan 8.190 nan 0.000 0.467 379 H N 1.674 120.750 119.070 0.011 0.000 2.319 379 H HA -0.163 4.394 4.556 0.001 0.000 0.297 379 H C 2.232 177.491 175.328 -0.114 0.000 1.097 379 H CA 2.071 58.065 56.048 -0.091 0.000 1.285 379 H CB -0.617 29.097 29.762 -0.080 0.000 1.368 379 H HN 0.339 nan 8.280 nan 0.000 0.495 380 G N -0.102 108.618 108.800 -0.133 0.000 2.450 380 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 380 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 380 G C 1.556 176.360 174.900 -0.161 0.000 1.130 380 G CA 0.925 45.926 45.100 -0.166 0.000 0.760 380 G HN 0.582 nan 8.290 nan 0.000 0.557 381 E N -0.049 120.102 120.200 -0.083 0.000 2.106 381 E HA -0.081 4.270 4.350 0.002 0.000 0.192 381 E C 2.260 178.790 176.600 -0.117 0.000 0.984 381 E CA 0.853 57.242 56.400 -0.019 0.000 0.806 381 E CB -0.103 29.654 29.700 0.095 0.000 0.750 381 E HN 0.644 nan 8.360 nan 0.000 0.458 382 E N 0.921 120.907 120.200 -0.357 0.000 2.031 382 E HA -0.185 4.166 4.350 0.002 0.000 0.193 382 E C 2.186 178.421 176.600 -0.609 0.000 0.994 382 E CA 1.353 57.237 56.400 -0.860 0.000 0.800 382 E CB 0.127 29.099 29.700 -1.212 0.000 0.752 382 E HN 0.025 nan 8.360 nan 0.000 0.447 383 V N 1.688 121.276 119.914 -0.544 0.000 2.252 383 V HA -0.346 3.775 4.120 0.002 0.000 0.249 383 V C 2.561 178.544 176.094 -0.185 0.000 1.056 383 V CA 2.123 64.202 62.300 -0.369 0.000 1.022 383 V CB -1.153 30.445 31.823 -0.376 0.000 0.641 383 V HN 0.489 nan 8.190 nan 0.000 0.445 384 A N -0.081 122.658 122.820 -0.135 0.000 1.859 384 A HA -0.213 4.108 4.320 0.002 0.000 0.217 384 A C 2.235 179.830 177.584 0.019 0.000 1.198 384 A CA 2.265 54.278 52.037 -0.039 0.000 0.629 384 A CB -0.739 18.253 19.000 -0.013 0.000 0.830 384 A HN 0.507 nan 8.150 nan 0.000 0.446 385 L N -0.596 120.664 121.223 0.063 0.000 2.079 385 L HA -0.234 4.107 4.340 0.002 0.000 0.210 385 L C 2.552 179.547 176.870 0.208 0.000 1.081 385 L CA 1.754 56.708 54.840 0.190 0.000 0.752 385 L CB -0.665 41.628 42.059 0.389 0.000 0.896 385 L HN 0.555 nan 8.230 nan 0.000 0.433 386 N N 0.462 119.244 118.700 0.136 0.000 2.142 386 N HA -0.205 4.536 4.740 0.002 0.000 0.186 386 N C 1.772 177.339 175.510 0.095 0.000 1.023 386 N CA 1.241 54.386 53.050 0.159 0.000 0.852 386 N CB 0.038 38.538 38.487 0.023 0.000 0.998 386 N HN -0.045 nan 8.380 nan 0.000 0.424 387 K N 0.278 120.702 120.400 0.040 0.000 2.211 387 K HA 0.123 4.444 4.320 0.002 0.000 0.203 387 K C 1.605 178.234 176.600 0.048 0.000 1.050 387 K CA 0.637 56.944 56.287 0.033 0.000 0.945 387 K CB -0.337 32.169 32.500 0.009 0.000 0.732 387 K HN 0.263 nan 8.250 nan 0.000 0.451 388 L N -0.936 120.325 121.223 0.063 0.000 2.599 388 L HA 0.088 4.429 4.340 0.002 0.000 0.230 388 L C 0.651 177.567 176.870 0.076 0.000 1.141 388 L CA 0.642 55.522 54.840 0.066 0.000 0.877 388 L CB -0.121 41.983 42.059 0.075 0.000 1.009 388 L HN 0.545 nan 8.230 nan 0.000 0.447 389 G N 0.047 108.903 108.800 0.094 0.000 2.160 389 G HA2 -0.296 3.665 3.960 0.002 0.000 0.251 389 G HA3 -0.296 3.665 3.960 0.002 0.000 0.251 389 G C 0.500 175.462 174.900 0.102 0.000 1.008 389 G CA 0.362 45.517 45.100 0.091 0.000 0.724 389 G HN 0.371 nan 8.290 nan 0.000 0.514 390 L N -1.290 120.025 121.223 0.154 0.000 2.910 390 L HA 0.342 4.683 4.340 0.002 0.000 0.252 390 L C 1.844 178.878 176.870 0.273 0.000 1.195 390 L CA -0.528 54.410 54.840 0.163 0.000 1.003 390 L CB -0.035 42.120 42.059 0.161 0.000 1.328 390 L HN 0.505 nan 8.230 nan 0.000 0.540 391 W N 0.911 122.269 121.300 0.097 0.000 2.850 391 W HA 0.114 4.773 4.660 -0.000 0.000 0.260 391 W C 0.780 177.374 176.519 0.125 0.000 1.129 391 W CA -0.128 57.321 57.345 0.172 0.000 1.587 391 W CB 0.558 30.115 29.460 0.163 0.000 1.041 391 W HN -0.069 nan 8.180 nan 0.000 0.614 392 R N 2.128 122.717 120.500 0.148 0.000 4.164 392 R HA 0.113 4.454 4.340 0.002 0.000 0.195 392 R C -0.152 176.050 176.300 -0.163 0.000 1.712 392 R CA -0.025 56.058 56.100 -0.028 0.000 1.457 392 R CB -0.204 30.143 30.300 0.079 0.000 1.387 392 R HN -0.101 nan 8.270 nan 0.000 0.785 393 V N -2.329 117.357 119.914 -0.380 0.000 3.158 393 V HA 0.660 4.781 4.120 0.002 0.000 0.311 393 V C -2.790 172.828 176.094 -0.793 0.000 1.181 393 V CA -3.473 58.561 62.300 -0.444 0.000 1.054 393 V CB 2.331 33.950 31.823 -0.340 0.000 1.085 393 V HN 0.077 nan 8.190 nan 0.000 0.446 394 P HA 0.324 nan 4.420 nan 0.000 0.268 394 P C -1.182 175.646 177.300 -0.787 0.000 1.204 394 P CA 0.514 63.282 63.100 -0.555 0.000 0.768 394 P CB -0.084 31.442 31.700 -0.291 0.000 0.842 395 H N 3.448 122.231 119.070 -0.477 0.000 2.645 395 H HA 0.220 4.777 4.556 0.001 0.000 0.257 395 H C -1.900 173.269 175.328 -0.265 0.000 1.269 395 H CA -1.801 53.920 56.048 -0.544 0.000 1.409 395 H CB 0.595 29.552 29.762 -1.342 0.000 1.434 395 H HN 0.309 nan 8.280 nan 0.000 0.505 396 P HA -0.034 nan 4.420 nan 0.000 0.220 396 P C -0.607 176.978 177.300 0.475 0.000 1.806 396 P CA -0.329 62.885 63.100 0.189 0.000 0.976 396 P CB -0.160 31.606 31.700 0.110 0.000 1.952 397 W N 1.428 122.836 121.300 0.180 0.000 2.190 397 W HA 0.246 4.908 4.660 0.003 0.000 0.330 397 W C 0.406 177.004 176.519 0.131 0.000 1.299 397 W CA -0.365 57.078 57.345 0.164 0.000 1.215 397 W CB 0.029 29.564 29.460 0.125 0.000 1.147 397 W HN 0.078 nan 8.180 nan 0.000 0.563 398 L N 5.483 126.883 121.223 0.295 0.000 2.316 398 L HA 0.414 4.755 4.340 0.002 0.000 0.280 398 L C -0.775 176.145 176.870 0.084 0.000 1.006 398 L CA -0.367 54.582 54.840 0.182 0.000 0.836 398 L CB 0.180 42.378 42.059 0.232 0.000 1.221 398 L HN 0.248 nan 8.230 nan 0.000 0.418 399 N N 7.525 126.265 118.700 0.068 0.000 2.372 399 N HA 0.722 5.463 4.740 0.002 0.000 0.285 399 N C -0.915 174.552 175.510 -0.071 0.000 1.008 399 N CA -0.312 52.752 53.050 0.022 0.000 0.880 399 N CB 2.032 40.606 38.487 0.144 0.000 1.239 399 N HN 0.693 nan 8.380 nan 0.000 0.484 400 M N -0.797 118.692 119.600 -0.185 0.000 2.721 400 M HA 0.581 5.062 4.480 0.002 0.000 0.271 400 M C -1.820 174.281 176.300 -0.332 0.000 1.259 400 M CA -0.835 54.315 55.300 -0.250 0.000 0.835 400 M CB 1.875 34.397 32.600 -0.131 0.000 1.689 400 M HN -0.034 nan 8.290 nan 0.000 0.470 401 F N 1.119 121.061 119.950 -0.013 0.000 2.444 401 F HA 0.704 5.232 4.527 0.002 0.000 0.342 401 F C -0.483 175.291 175.800 -0.043 0.000 1.121 401 F CA -1.066 56.894 58.000 -0.066 0.000 0.997 401 F CB 2.070 40.888 39.000 -0.303 0.000 1.130 401 F HN 0.298 nan 8.300 nan 0.000 0.454 402 V N 5.671 125.699 119.914 0.190 0.000 2.448 402 V HA 0.426 4.547 4.120 0.002 0.000 0.295 402 V C -2.143 174.073 176.094 0.204 0.000 1.025 402 V CA -2.179 60.179 62.300 0.097 0.000 0.859 402 V CB 1.877 33.598 31.823 -0.170 0.000 0.988 402 V HN 0.483 nan 8.190 nan 0.000 0.431 403 P HA 0.066 nan 4.420 nan 0.000 0.268 403 P C 0.643 178.073 177.300 0.217 0.000 1.205 403 P CA -0.083 63.127 63.100 0.183 0.000 0.771 403 P CB 0.998 32.754 31.700 0.093 0.000 0.858 404 R N 3.037 123.696 120.500 0.265 0.000 2.103 404 R HA -0.171 4.170 4.340 0.002 0.000 0.242 404 R C 2.003 178.410 176.300 0.179 0.000 1.142 404 R CA 2.560 58.840 56.100 0.299 0.000 0.960 404 R CB -0.772 29.674 30.300 0.243 0.000 0.858 404 R HN 0.623 nan 8.270 nan 0.000 0.439 405 S N -0.162 115.615 115.700 0.129 0.000 2.465 405 S HA -0.061 4.410 4.470 0.002 0.000 0.241 405 S C 1.337 175.994 174.600 0.094 0.000 1.000 405 S CA 0.726 58.983 58.200 0.095 0.000 0.964 405 S CB 0.016 63.258 63.200 0.069 0.000 0.763 405 S HN 0.302 nan 8.310 nan 0.000 0.512 406 R N -0.506 120.058 120.500 0.106 0.000 2.508 406 R HA 0.436 4.777 4.340 0.002 0.000 0.300 406 R C 1.193 177.571 176.300 0.129 0.000 0.970 406 R CA -0.199 55.967 56.100 0.110 0.000 1.102 406 R CB -0.922 29.442 30.300 0.106 0.000 1.246 406 R HN 0.418 nan 8.270 nan 0.000 0.539 407 I N 1.555 122.181 120.570 0.093 0.000 2.315 407 I HA -0.133 4.038 4.170 0.002 0.000 0.248 407 I C 1.970 178.136 176.117 0.081 0.000 1.117 407 I CA 1.265 62.582 61.300 0.028 0.000 1.404 407 I CB -0.146 37.687 38.000 -0.278 0.000 1.071 407 I HN 0.161 nan 8.210 nan 0.000 0.419 408 A N -0.284 122.642 122.820 0.177 0.000 1.933 408 A HA -0.202 4.119 4.320 0.002 0.000 0.218 408 A C 2.012 179.582 177.584 -0.023 0.000 1.175 408 A CA 1.984 54.091 52.037 0.116 0.000 0.628 408 A CB -0.770 18.367 19.000 0.228 0.000 0.814 408 A HN 0.447 nan 8.150 nan 0.000 0.444 409 D N -1.210 119.234 120.400 0.073 0.000 2.144 409 D HA -0.104 4.537 4.640 0.002 0.000 0.200 409 D C 1.603 177.986 176.300 0.138 0.000 0.978 409 D CA 1.011 55.078 54.000 0.113 0.000 0.833 409 D CB -0.400 40.490 40.800 0.149 0.000 0.961 409 D HN 0.484 nan 8.370 nan 0.000 0.470 410 F N 1.609 121.547 119.950 -0.020 0.000 2.134 410 F HA -0.201 4.327 4.527 0.001 0.000 0.299 410 F C 2.017 177.550 175.800 -0.445 0.000 1.097 410 F CA 1.608 59.544 58.000 -0.106 0.000 1.264 410 F CB -0.037 38.886 39.000 -0.128 0.000 1.001 410 F HN -0.163 nan 8.300 nan 0.000 0.479 411 D N -0.250 119.980 120.400 -0.282 0.000 2.104 411 D HA -0.206 4.435 4.640 0.002 0.000 0.194 411 D C 2.285 178.374 176.300 -0.352 0.000 0.994 411 D CA 1.716 55.458 54.000 -0.430 0.000 0.830 411 D CB -0.114 40.014 40.800 -1.121 0.000 0.959 411 D HN 0.239 nan 8.370 nan 0.000 0.452 412 R N -0.595 119.732 120.500 -0.289 0.000 2.075 412 R HA 0.023 4.364 4.340 0.002 0.000 0.232 412 R C 2.503 178.593 176.300 -0.350 0.000 1.126 412 R CA 1.295 57.267 56.100 -0.213 0.000 0.963 412 R CB -0.457 29.780 30.300 -0.105 0.000 0.858 412 R HN 0.272 nan 8.270 nan 0.000 0.435 413 G N -0.307 108.144 108.800 -0.582 0.000 2.494 413 G HA2 -0.063 3.898 3.960 0.002 0.000 0.216 413 G HA3 -0.063 3.898 3.960 0.002 0.000 0.216 413 G C 1.272 175.472 174.900 -1.167 0.000 1.140 413 G CA 0.304 44.744 45.100 -1.101 0.000 0.801 413 G HN 0.100 nan 8.290 nan 0.000 0.536 414 V N -0.178 119.058 119.914 -1.130 0.000 2.602 414 V HA 0.203 4.324 4.120 0.002 0.000 0.235 414 V C 2.199 177.947 176.094 -0.576 0.000 1.087 414 V CA 0.536 62.222 62.300 -1.022 0.000 1.117 414 V CB -0.739 30.107 31.823 -1.627 0.000 0.820 414 V HN 0.182 nan 8.190 nan 0.000 0.490 415 F N 1.249 121.030 119.950 -0.282 0.000 2.186 415 F HA 0.006 4.533 4.527 0.001 0.000 0.299 415 F C 2.145 177.868 175.800 -0.129 0.000 1.090 415 F CA 1.113 59.033 58.000 -0.134 0.000 1.307 415 F CB -0.616 38.364 39.000 -0.034 0.000 1.019 415 F HN 0.101 nan 8.300 nan 0.000 0.489 416 K N -0.664 119.733 120.400 -0.005 0.000 2.374 416 K HA 0.247 4.568 4.320 0.002 0.000 0.196 416 K C 1.587 178.123 176.600 -0.107 0.000 1.023 416 K CA 0.478 56.746 56.287 -0.031 0.000 1.103 416 K CB 0.319 32.809 32.500 -0.017 0.000 0.848 416 K HN 0.332 nan 8.250 nan 0.000 0.528 417 G N 0.969 109.649 108.800 -0.200 0.000 2.474 417 G HA2 0.053 4.014 3.960 0.002 0.000 0.205 417 G HA3 0.053 4.014 3.960 0.002 0.000 0.205 417 G C 1.125 175.898 174.900 -0.212 0.000 1.934 417 G CA -0.360 44.602 45.100 -0.230 0.000 0.713 417 G HN -0.029 nan 8.290 nan 0.000 0.773 418 I N 0.771 121.161 120.570 -0.299 0.000 2.185 418 I HA -0.176 3.995 4.170 0.002 0.000 0.246 418 I C 2.384 178.409 176.117 -0.153 0.000 1.088 418 I CA 0.955 62.114 61.300 -0.236 0.000 1.347 418 I CB -0.113 37.705 38.000 -0.304 0.000 1.041 418 I HN 0.064 nan 8.210 nan 0.000 0.415 419 L N -0.138 121.014 121.223 -0.118 0.000 2.478 419 L HA 0.014 4.355 4.340 0.002 0.000 0.223 419 L C 1.116 177.979 176.870 -0.011 0.000 1.140 419 L CA 0.991 55.820 54.840 -0.020 0.000 0.842 419 L CB -0.883 41.236 42.059 0.099 0.000 0.953 419 L HN 0.204 nan 8.230 nan 0.000 0.452 420 Q N 0.181 119.958 119.800 -0.039 0.000 2.364 420 Q HA 0.347 4.688 4.340 0.002 0.000 0.267 420 Q C 1.198 177.179 176.000 -0.033 0.000 0.999 420 Q CA 0.865 56.651 55.803 -0.029 0.000 0.886 420 Q CB 0.454 29.167 28.738 -0.041 0.000 1.243 420 Q HN 0.391 nan 8.270 nan 0.000 0.415 421 G N 1.564 110.351 108.800 -0.021 0.000 2.137 421 G HA2 -0.253 3.708 3.960 0.002 0.000 0.237 421 G HA3 -0.253 3.708 3.960 0.002 0.000 0.237 421 G C 0.150 175.038 174.900 -0.021 0.000 1.002 421 G CA 0.580 45.667 45.100 -0.022 0.000 0.702 421 G HN 0.828 nan 8.290 nan 0.000 0.515 422 T N -2.516 112.032 114.554 -0.010 0.000 2.906 422 T HA 0.619 4.970 4.350 0.002 0.000 0.295 422 T C -1.225 173.487 174.700 0.020 0.000 1.061 422 T CA -0.679 61.417 62.100 -0.006 0.000 1.000 422 T CB 2.752 71.608 68.868 -0.020 0.000 1.103 422 T HN -0.054 nan 8.240 nan 0.000 0.486 423 D N 1.930 122.344 120.400 0.024 0.000 2.313 423 D HA 0.398 5.039 4.640 0.002 0.000 0.239 423 D C -0.195 176.152 176.300 0.077 0.000 1.142 423 D CA -0.130 53.896 54.000 0.044 0.000 0.847 423 D CB 1.073 41.894 40.800 0.035 0.000 1.082 423 D HN 0.527 nan 8.370 nan 0.000 0.480 424 I N 2.172 122.805 120.570 0.105 0.000 2.336 424 I HA 0.180 4.351 4.170 0.002 0.000 0.292 424 I C -0.189 176.017 176.117 0.149 0.000 0.991 424 I CA -0.817 60.580 61.300 0.162 0.000 1.227 424 I CB 1.621 39.728 38.000 0.179 0.000 1.366 424 I HN -0.075 nan 8.210 nan 0.000 0.466 425 V N 5.664 125.684 119.914 0.177 0.000 2.350 425 V HA 0.866 4.987 4.120 0.002 0.000 0.285 425 V C 0.293 176.492 176.094 0.175 0.000 1.014 425 V CA -0.434 61.961 62.300 0.159 0.000 0.831 425 V CB 0.860 32.773 31.823 0.149 0.000 1.000 425 V HN 1.064 nan 8.190 nan 0.000 0.433 426 G N 6.229 115.107 108.800 0.130 0.000 2.528 426 G HA2 0.079 4.040 3.960 0.002 0.000 0.681 426 G HA3 0.079 4.040 3.960 0.002 0.000 0.681 426 G C -3.258 171.621 174.900 -0.036 0.000 1.340 426 G CA -0.862 44.282 45.100 0.073 0.000 0.855 426 G HN 0.583 nan 8.290 nan 0.000 0.649 427 P HA 0.523 nan 4.420 nan 0.000 0.274 427 P C -0.267 176.872 177.300 -0.268 0.000 1.231 427 P CA -0.376 62.638 63.100 -0.143 0.000 0.790 427 P CB 1.049 32.702 31.700 -0.079 0.000 0.951 428 L N 3.008 124.055 121.223 -0.293 0.000 2.318 428 L HA 0.483 4.824 4.340 0.002 0.000 0.277 428 L C 0.200 176.932 176.870 -0.229 0.000 1.008 428 L CA -0.600 54.072 54.840 -0.279 0.000 0.846 428 L CB 0.835 42.718 42.059 -0.293 0.000 1.220 428 L HN 0.238 nan 8.230 nan 0.000 0.423 429 I N 3.698 124.205 120.570 -0.104 0.000 2.359 429 I HA 0.530 4.701 4.170 0.002 0.000 0.294 429 I C -0.438 175.758 176.117 0.131 0.000 0.987 429 I CA -0.790 60.536 61.300 0.043 0.000 1.225 429 I CB 2.078 40.141 38.000 0.105 0.000 1.366 429 I HN 0.193 nan 8.210 nan 0.000 0.466 430 V N 7.103 127.174 119.914 0.262 0.000 2.711 430 V HA 0.500 4.621 4.120 0.002 0.000 0.304 430 V C -1.358 175.020 176.094 0.472 0.000 1.097 430 V CA -0.661 61.834 62.300 0.325 0.000 0.906 430 V CB 1.678 33.749 31.823 0.415 0.000 1.015 430 V HN 0.690 nan 8.190 nan 0.000 0.427 431 Y N 4.046 124.517 120.300 0.286 0.000 2.565 431 Y HA 0.819 5.370 4.550 0.001 0.000 0.330 431 Y C -3.225 172.522 175.900 -0.255 0.000 1.150 431 Y CA -2.635 55.491 58.100 0.044 0.000 1.055 431 Y CB 1.895 40.312 38.460 -0.072 0.000 1.337 431 Y HN 0.424 nan 8.280 nan 0.000 0.457 432 P HA 0.402 nan 4.420 nan 0.000 0.277 432 P C -1.072 175.950 177.300 -0.463 0.000 1.240 432 P CA -0.063 62.446 63.100 -0.984 0.000 0.798 432 P CB 2.241 33.316 31.700 -1.042 0.000 0.979 433 L N 2.105 122.950 121.223 -0.630 0.000 2.371 433 L HA 0.458 4.799 4.340 0.002 0.000 0.262 433 L C 0.167 176.652 176.870 -0.642 0.000 1.006 433 L CA -0.873 53.643 54.840 -0.540 0.000 0.818 433 L CB 2.089 43.681 42.059 -0.778 0.000 1.354 433 L HN 0.251 nan 8.230 nan 0.000 0.415 434 N N 1.521 120.052 118.700 -0.281 0.000 2.437 434 N HA 0.158 4.899 4.740 0.002 0.000 0.259 434 N C 0.333 175.844 175.510 0.002 0.000 0.983 434 N CA -0.335 52.638 53.050 -0.128 0.000 0.937 434 N CB 2.375 40.906 38.487 0.074 0.000 1.122 434 N HN 0.566 nan 8.380 nan 0.000 0.499 435 K N 1.372 121.769 120.400 -0.005 0.000 2.209 435 K HA -0.141 4.180 4.320 0.002 0.000 0.204 435 K C 1.588 178.351 176.600 0.272 0.000 1.048 435 K CA 1.258 57.673 56.287 0.213 0.000 0.940 435 K CB 0.153 32.776 32.500 0.206 0.000 0.729 435 K HN 0.556 nan 8.250 nan 0.000 0.451 436 S N 0.142 115.956 115.700 0.190 0.000 2.419 436 S HA -0.133 4.338 4.470 0.002 0.000 0.235 436 S C 1.650 176.358 174.600 0.180 0.000 1.019 436 S CA 0.927 59.229 58.200 0.169 0.000 0.982 436 S CB -0.124 63.163 63.200 0.146 0.000 0.789 436 S HN 0.233 nan 8.310 nan 0.000 0.490 437 M N -0.275 119.449 119.600 0.207 0.000 2.561 437 M HA 0.333 4.814 4.480 0.002 0.000 0.238 437 M C -0.872 175.436 176.300 0.013 0.000 1.131 437 M CA -0.140 55.207 55.300 0.079 0.000 1.046 437 M CB -1.048 31.526 32.600 -0.043 0.000 1.532 437 M HN 0.394 nan 8.290 nan 0.000 0.497 438 W N 0.578 121.904 121.300 0.043 0.000 2.529 438 W HA 0.308 4.969 4.660 0.001 0.000 0.321 438 W C 0.028 176.588 176.519 0.069 0.000 1.047 438 W CA -0.890 56.493 57.345 0.063 0.000 1.216 438 W CB 0.714 30.228 29.460 0.091 0.000 1.357 438 W HN -0.076 nan 8.180 nan 0.000 0.489 439 D N 2.522 123.069 120.400 0.245 0.000 2.411 439 D HA -0.016 4.625 4.640 0.002 0.000 0.225 439 D C 0.815 177.243 176.300 0.213 0.000 1.156 439 D CA 0.174 54.286 54.000 0.186 0.000 0.874 439 D CB 0.728 41.607 40.800 0.132 0.000 1.034 439 D HN 0.493 nan 8.370 nan 0.000 0.502 440 D N 2.096 122.610 120.400 0.191 0.000 2.309 440 D HA -0.087 4.554 4.640 0.002 0.000 0.212 440 D C 1.930 178.327 176.300 0.160 0.000 0.968 440 D CA 1.190 55.292 54.000 0.171 0.000 0.882 440 D CB 0.129 41.004 40.800 0.125 0.000 0.918 440 D HN 0.574 nan 8.370 nan 0.000 0.503 441 G N -0.549 108.337 108.800 0.142 0.000 2.484 441 G HA2 -0.061 3.900 3.960 0.002 0.000 0.218 441 G HA3 -0.061 3.900 3.960 0.002 0.000 0.218 441 G C 0.840 175.820 174.900 0.134 0.000 1.130 441 G CA 0.050 45.224 45.100 0.124 0.000 0.784 441 G HN 0.234 nan 8.290 nan 0.000 0.543 442 M N 0.081 119.775 119.600 0.155 0.000 2.055 442 M HA 0.194 4.675 4.480 0.002 0.000 0.279 442 M C 1.830 178.282 176.300 0.253 0.000 1.236 442 M CA -0.288 55.105 55.300 0.156 0.000 1.074 442 M CB 0.943 33.624 32.600 0.134 0.000 1.394 442 M HN -0.053 nan 8.290 nan 0.000 0.492 443 S N 0.334 116.227 115.700 0.321 0.000 2.428 443 S HA 0.074 4.545 4.470 0.002 0.000 0.230 443 S C 0.727 175.686 174.600 0.599 0.000 1.014 443 S CA 0.385 58.905 58.200 0.534 0.000 0.957 443 S CB -0.271 63.372 63.200 0.739 0.000 0.784 443 S HN 0.743 nan 8.310 nan 0.000 0.499 444 A N 1.590 124.706 122.820 0.494 0.000 2.546 444 A HA 0.538 4.859 4.320 0.002 0.000 0.243 444 A C 0.341 178.154 177.584 0.381 0.000 1.063 444 A CA 0.017 52.359 52.037 0.509 0.000 0.757 444 A CB -0.079 19.278 19.000 0.594 0.000 0.991 444 A HN 0.433 nan 8.150 nan 0.000 0.503 445 A N 2.905 125.870 122.820 0.241 0.000 2.301 445 A HA 0.773 5.094 4.320 0.002 0.000 0.312 445 A C 0.468 177.944 177.584 -0.180 0.000 1.182 445 A CA 0.243 52.255 52.037 -0.042 0.000 0.826 445 A CB 0.514 19.245 19.000 -0.449 0.000 1.134 445 A HN 1.754 nan 8.150 nan 0.000 0.501 446 T N -0.005 114.334 114.554 -0.357 0.000 2.883 446 T HA 0.758 5.109 4.350 0.002 0.000 0.296 446 T C -3.164 171.135 174.700 -0.669 0.000 1.117 446 T CA -1.874 59.749 62.100 -0.796 0.000 1.006 446 T CB 1.373 69.500 68.868 -1.236 0.000 1.191 446 T HN 0.308 nan 8.240 nan 0.000 0.508 447 P HA 0.176 nan 4.420 nan 0.000 0.271 447 P C 0.981 178.094 177.300 -0.311 0.000 1.233 447 P CA -0.385 62.435 63.100 -0.466 0.000 0.789 447 P CB 0.457 31.921 31.700 -0.394 0.000 0.951 448 S N -1.067 114.542 115.700 -0.153 0.000 2.461 448 S HA -0.031 4.440 4.470 0.002 0.000 0.228 448 S C 0.532 175.127 174.600 -0.009 0.000 1.005 448 S CA 0.327 58.484 58.200 -0.072 0.000 0.942 448 S CB -0.620 62.551 63.200 -0.047 0.000 0.776 448 S HN 0.427 nan 8.310 nan 0.000 0.514 449 E N 1.511 121.722 120.200 0.018 0.000 2.404 449 E HA 0.073 4.423 4.350 0.002 0.000 0.261 449 E C 0.125 176.792 176.600 0.112 0.000 1.074 449 E CA -0.167 56.274 56.400 0.067 0.000 0.917 449 E CB 0.381 30.131 29.700 0.084 0.000 0.965 449 E HN 0.208 nan 8.360 nan 0.000 0.433 450 D N 0.423 120.868 120.400 0.076 0.000 2.182 450 D HA -0.075 4.566 4.640 0.002 0.000 0.201 450 D C 0.135 176.447 176.300 0.019 0.000 0.986 450 D CA 1.021 55.058 54.000 0.061 0.000 0.847 450 D CB 0.235 41.059 40.800 0.040 0.000 0.942 450 D HN 0.015 nan 8.370 nan 0.000 0.467 451 V N 1.059 120.980 119.914 0.012 0.000 2.588 451 V HA 0.430 4.551 4.120 0.002 0.000 0.304 451 V C -0.606 175.480 176.094 -0.013 0.000 1.042 451 V CA -0.939 61.291 62.300 -0.117 0.000 0.877 451 V CB 1.698 33.460 31.823 -0.102 0.000 0.996 451 V HN 0.008 nan 8.190 nan 0.000 0.425 452 F N 2.793 122.645 119.950 -0.162 0.000 2.626 452 F HA 0.824 5.352 4.527 0.001 0.000 0.311 452 F C -1.611 174.098 175.800 -0.151 0.000 1.088 452 F CA -1.508 56.437 58.000 -0.091 0.000 0.949 452 F CB 1.311 40.206 39.000 -0.176 0.000 1.322 452 F HN 0.318 nan 8.300 nan 0.000 0.461 453 Y N 1.525 121.896 120.300 0.119 0.000 2.361 453 Y HA 0.687 5.238 4.550 0.001 0.000 0.332 453 Y C 0.337 176.286 175.900 0.082 0.000 1.101 453 Y CA -0.987 57.108 58.100 -0.009 0.000 1.137 453 Y CB 1.849 40.296 38.460 -0.023 0.000 1.207 453 Y HN 0.982 nan 8.280 nan 0.000 0.463 454 A N 2.937 125.730 122.820 -0.045 0.000 2.320 454 A HA 0.636 4.957 4.320 0.002 0.000 0.287 454 A C -1.013 176.466 177.584 -0.176 0.000 1.181 454 A CA -0.460 51.526 52.037 -0.084 0.000 0.831 454 A CB 0.092 18.747 19.000 -0.574 0.000 1.102 454 A HN 0.533 nan 8.150 nan 0.000 0.513 455 V N 2.790 122.636 119.914 -0.113 0.000 2.443 455 V HA 0.444 4.565 4.120 0.002 0.000 0.293 455 V C -0.123 175.933 176.094 -0.063 0.000 1.021 455 V CA -0.296 61.963 62.300 -0.069 0.000 0.848 455 V CB 1.673 33.373 31.823 -0.205 0.000 0.998 455 V HN 0.846 nan 8.190 nan 0.000 0.424 456 S N 6.269 121.945 115.700 -0.039 0.000 2.733 456 S HA 0.598 5.069 4.470 0.002 0.000 0.307 456 S C -0.474 174.006 174.600 -0.201 0.000 1.127 456 S CA -0.473 57.668 58.200 -0.099 0.000 1.097 456 S CB 0.832 63.978 63.200 -0.090 0.000 1.003 456 S HN 0.551 nan 8.310 nan 0.000 0.477 457 L N 4.429 125.492 121.223 -0.267 0.000 2.287 457 L HA 0.426 4.767 4.340 0.002 0.000 0.280 457 L C -0.322 176.027 176.870 -0.869 0.000 1.055 457 L CA -0.383 54.091 54.840 -0.609 0.000 0.863 457 L CB 0.231 41.941 42.059 -0.582 0.000 1.245 457 L HN 0.487 nan 8.230 nan 0.000 0.432 458 L N 3.839 124.527 121.223 -0.892 0.000 2.536 458 L HA 0.278 4.619 4.340 0.002 0.000 0.242 458 L C -0.287 176.329 176.870 -0.425 0.000 1.280 458 L CA -0.302 53.829 54.840 -1.181 0.000 1.221 458 L CB -0.877 40.389 42.059 -1.321 0.000 1.449 458 L HN 0.387 nan 8.230 nan 0.000 0.405 459 F N 0.002 120.022 119.950 0.117 0.000 2.538 459 F HA 0.118 4.646 4.527 0.001 0.000 0.371 459 F C 1.142 177.179 175.800 0.395 0.000 1.087 459 F CA 0.311 58.449 58.000 0.230 0.000 1.250 459 F CB 0.592 39.693 39.000 0.169 0.000 1.110 459 F HN 0.147 nan 8.300 nan 0.000 0.570 460 S N 1.414 117.377 115.700 0.438 0.000 2.449 460 S HA 0.217 4.688 4.470 0.002 0.000 0.310 460 S C 0.019 174.676 174.600 0.095 0.000 1.096 460 S CA -0.732 57.621 58.200 0.255 0.000 1.095 460 S CB 1.423 64.770 63.200 0.246 0.000 1.007 460 S HN 0.575 nan 8.310 nan 0.000 0.474 461 S N 3.446 119.114 115.700 -0.053 0.000 3.919 461 S HA 0.116 4.587 4.470 0.002 0.000 0.245 461 S C 1.301 175.855 174.600 -0.077 0.000 1.344 461 S CA -0.659 57.502 58.200 -0.067 0.000 0.896 461 S CB -0.997 62.131 63.200 -0.120 0.000 1.557 461 S HN 0.632 nan 8.310 nan 0.000 0.468 462 V N 2.275 122.178 119.914 -0.017 0.000 2.446 462 V HA 0.356 4.477 4.120 0.002 0.000 0.244 462 V C 1.325 177.414 176.094 -0.009 0.000 1.039 462 V CA 0.698 62.994 62.300 -0.006 0.000 1.045 462 V CB -1.548 30.300 31.823 0.041 0.000 0.681 462 V HN 0.756 nan 8.190 nan 0.000 0.459 463 A N 1.518 124.335 122.820 -0.004 0.000 2.448 463 A HA 0.455 4.776 4.320 0.002 0.000 0.239 463 A C -0.658 176.911 177.584 -0.024 0.000 1.080 463 A CA -0.378 51.654 52.037 -0.009 0.000 0.779 463 A CB -0.672 18.323 19.000 -0.008 0.000 1.026 463 A HN 0.420 nan 8.150 nan 0.000 0.499 464 P HA -0.191 nan 4.420 nan 0.000 0.229 464 P C 0.041 177.317 177.300 -0.039 0.000 0.941 464 P CA 1.207 64.290 63.100 -0.028 0.000 1.063 464 P CB 0.009 31.696 31.700 -0.023 0.000 0.648 465 N N 0.054 118.731 118.700 -0.038 0.000 3.301 465 N HA 0.035 4.776 4.740 0.002 0.000 0.289 465 N C -0.094 175.388 175.510 -0.047 0.000 1.343 465 N CA 0.172 53.195 53.050 -0.045 0.000 1.136 465 N CB -0.219 38.243 38.487 -0.040 0.000 1.402 465 N HN 0.241 nan 8.380 nan 0.000 0.516 466 D N 0.216 120.586 120.400 -0.050 0.000 2.349 466 D HA 0.015 4.656 4.640 0.002 0.000 0.214 466 D C 1.632 177.893 176.300 -0.064 0.000 1.063 466 D CA -0.157 53.812 54.000 -0.052 0.000 0.847 466 D CB 0.413 41.188 40.800 -0.041 0.000 0.933 466 D HN 0.173 nan 8.370 nan 0.000 0.513 467 L N 0.697 121.880 121.223 -0.068 0.000 2.017 467 L HA -0.000 4.341 4.340 0.002 0.000 0.208 467 L C 2.118 178.945 176.870 -0.072 0.000 1.073 467 L CA 2.150 56.946 54.840 -0.074 0.000 0.745 467 L CB -1.040 40.970 42.059 -0.080 0.000 0.894 467 L HN 0.052 nan 8.230 nan 0.000 0.432 468 A N -0.227 122.554 122.820 -0.065 0.000 1.917 468 A HA -0.295 4.026 4.320 0.002 0.000 0.219 468 A C 2.567 180.107 177.584 -0.074 0.000 1.182 468 A CA 2.061 54.061 52.037 -0.062 0.000 0.633 468 A CB -0.744 18.225 19.000 -0.052 0.000 0.819 468 A HN 0.561 nan 8.150 nan 0.000 0.448 469 R N -0.367 120.085 120.500 -0.081 0.000 2.073 469 R HA -0.092 4.249 4.340 0.002 0.000 0.234 469 R C 2.045 178.260 176.300 -0.141 0.000 1.134 469 R CA 1.714 57.754 56.100 -0.099 0.000 0.952 469 R CB -0.440 29.803 30.300 -0.095 0.000 0.850 469 R HN 0.518 nan 8.270 nan 0.000 0.433 470 L N 0.598 121.726 121.223 -0.157 0.000 2.046 470 L HA -0.212 4.129 4.340 0.002 0.000 0.208 470 L C 2.732 179.496 176.870 -0.176 0.000 1.077 470 L CA 1.615 56.313 54.840 -0.237 0.000 0.747 470 L CB -0.460 41.486 42.059 -0.189 0.000 0.896 470 L HN 0.342 nan 8.230 nan 0.000 0.432 471 Q N -0.467 119.271 119.800 -0.103 0.000 2.084 471 Q HA -0.269 4.072 4.340 0.002 0.000 0.202 471 Q C 2.119 178.072 176.000 -0.078 0.000 0.978 471 Q CA 1.707 57.468 55.803 -0.070 0.000 0.844 471 Q CB -0.099 28.606 28.738 -0.055 0.000 0.898 471 Q HN 0.347 nan 8.270 nan 0.000 0.426 472 E N 1.191 121.339 120.200 -0.087 0.000 2.072 472 E HA -0.235 4.116 4.350 0.002 0.000 0.191 472 E C 1.900 178.441 176.600 -0.098 0.000 0.985 472 E CA 1.444 57.796 56.400 -0.080 0.000 0.801 472 E CB -0.071 29.583 29.700 -0.076 0.000 0.750 472 E HN 0.323 nan 8.360 nan 0.000 0.452 473 Q N -0.185 119.530 119.800 -0.141 0.000 2.096 473 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 473 Q C 1.642 177.558 176.000 -0.139 0.000 0.982 473 Q CA 1.774 57.472 55.803 -0.175 0.000 0.850 473 Q CB -0.126 28.438 28.738 -0.291 0.000 0.901 473 Q HN 0.265 nan 8.270 nan 0.000 0.422 474 N N 0.307 118.938 118.700 -0.115 0.000 2.188 474 N HA -0.120 4.621 4.740 0.002 0.000 0.184 474 N C 1.639 177.124 175.510 -0.042 0.000 1.018 474 N CA 1.095 54.122 53.050 -0.038 0.000 0.858 474 N CB -0.213 38.284 38.487 0.017 0.000 0.989 474 N HN 0.268 nan 8.380 nan 0.000 0.426 475 R N 0.659 121.129 120.500 -0.050 0.000 2.096 475 R HA -0.010 4.331 4.340 0.002 0.000 0.235 475 R C 2.225 178.505 176.300 -0.034 0.000 1.127 475 R CA 0.821 56.897 56.100 -0.039 0.000 0.968 475 R CB -0.158 30.118 30.300 -0.039 0.000 0.861 475 R HN 0.226 nan 8.270 nan 0.000 0.440 476 R N 1.005 121.476 120.500 -0.048 0.000 2.092 476 R HA -0.081 4.260 4.340 0.002 0.000 0.231 476 R C 2.088 178.374 176.300 -0.022 0.000 1.119 476 R CA 1.192 57.268 56.100 -0.039 0.000 0.970 476 R CB -0.114 30.145 30.300 -0.069 0.000 0.864 476 R HN 0.188 nan 8.270 nan 0.000 0.440 477 I N 0.640 121.178 120.570 -0.053 0.000 2.202 477 I HA -0.284 3.887 4.170 0.002 0.000 0.242 477 I C 2.126 178.245 176.117 0.002 0.000 1.091 477 I CA 1.082 62.345 61.300 -0.061 0.000 1.368 477 I CB -0.170 37.780 38.000 -0.084 0.000 1.058 477 I HN 0.214 nan 8.210 nan 0.000 0.410 478 L N 0.265 121.458 121.223 -0.050 0.000 2.083 478 L HA -0.202 4.139 4.340 0.002 0.000 0.209 478 L C 2.779 179.656 176.870 0.012 0.000 1.083 478 L CA 1.249 56.030 54.840 -0.098 0.000 0.752 478 L CB -0.601 41.413 42.059 -0.073 0.000 0.899 478 L HN 0.245 nan 8.230 nan 0.000 0.433 479 R N 0.173 120.687 120.500 0.023 0.000 2.081 479 R HA -0.235 4.106 4.340 0.002 0.000 0.235 479 R C 2.460 178.771 176.300 0.017 0.000 1.131 479 R CA 1.801 57.916 56.100 0.025 0.000 0.960 479 R CB -0.432 29.877 30.300 0.015 0.000 0.856 479 R HN 0.253 nan 8.270 nan 0.000 0.436 480 F N 0.996 120.901 119.950 -0.075 0.000 2.126 480 F HA -0.281 4.247 4.527 0.001 0.000 0.299 480 F C 2.072 177.843 175.800 -0.048 0.000 1.096 480 F CA 1.637 59.582 58.000 -0.091 0.000 1.255 480 F CB -0.676 38.221 39.000 -0.171 0.000 0.997 480 F HN 0.069 nan 8.300 nan 0.000 0.479 481 C N 0.967 120.104 119.300 -0.272 0.000 2.440 481 C HA -0.149 4.312 4.460 0.002 0.000 0.278 481 C C 2.492 177.427 174.990 -0.091 0.000 1.295 481 C CA 1.112 59.992 59.018 -0.231 0.000 1.738 481 C CB -1.170 26.629 27.740 0.099 0.000 1.987 481 C HN 0.525 nan 8.230 nan 0.000 0.492 482 D N 1.017 121.431 120.400 0.024 0.000 2.117 482 D HA -0.078 4.563 4.640 0.002 0.000 0.197 482 D C 2.046 178.293 176.300 -0.088 0.000 0.987 482 D CA 1.090 55.099 54.000 0.014 0.000 0.829 482 D CB -0.437 40.386 40.800 0.038 0.000 0.961 482 D HN 0.453 nan 8.370 nan 0.000 0.460 483 L N 0.473 121.610 121.223 -0.143 0.000 2.201 483 L HA -0.039 4.302 4.340 0.002 0.000 0.212 483 L C 2.216 178.966 176.870 -0.200 0.000 1.105 483 L CA 0.775 55.526 54.840 -0.148 0.000 0.775 483 L CB -0.250 41.734 42.059 -0.125 0.000 0.913 483 L HN -0.045 nan 8.230 nan 0.000 0.440 484 A N -0.438 122.175 122.820 -0.344 0.000 2.251 484 A HA 0.289 4.610 4.320 0.002 0.000 0.209 484 A C 1.707 179.184 177.584 -0.180 0.000 1.187 484 A CA 0.656 52.500 52.037 -0.321 0.000 0.823 484 A CB -0.410 18.233 19.000 -0.595 0.000 0.846 484 A HN 0.490 nan 8.150 nan 0.000 0.486 485 G N -0.464 108.252 108.800 -0.141 0.000 2.160 485 G HA2 -0.233 3.728 3.960 0.002 0.000 0.251 485 G HA3 -0.233 3.728 3.960 0.002 0.000 0.251 485 G C 0.066 174.930 174.900 -0.060 0.000 1.008 485 G CA 0.285 45.333 45.100 -0.086 0.000 0.724 485 G HN 0.509 nan 8.290 nan 0.000 0.514 486 I N 1.060 121.606 120.570 -0.041 0.000 2.436 486 I HA 0.116 4.287 4.170 0.002 0.000 0.289 486 I C 0.553 176.695 176.117 0.042 0.000 1.083 486 I CA -0.241 61.085 61.300 0.043 0.000 1.372 486 I CB 0.929 39.004 38.000 0.126 0.000 1.408 486 I HN 0.029 nan 8.210 nan 0.000 0.516 487 Q N 7.604 127.384 119.800 -0.033 0.000 2.837 487 Q HA 0.118 4.459 4.340 0.002 0.000 0.235 487 Q C -0.649 175.264 176.000 -0.145 0.000 1.348 487 Q CA -0.106 55.605 55.803 -0.154 0.000 0.990 487 Q CB -0.405 28.258 28.738 -0.126 0.000 1.570 487 Q HN 0.516 nan 8.270 nan 0.000 0.575 488 Y N -0.860 119.410 120.300 -0.050 0.000 2.392 488 Y HA 0.678 5.229 4.550 0.001 0.000 0.323 488 Y C -0.055 175.800 175.900 -0.075 0.000 1.291 488 Y CA -1.168 56.903 58.100 -0.049 0.000 1.345 488 Y CB 0.978 39.431 38.460 -0.011 0.000 1.320 488 Y HN -0.142 nan 8.280 nan 0.000 0.518 489 K N 1.401 121.887 120.400 0.143 0.000 2.378 489 K HA 0.323 4.644 4.320 0.002 0.000 0.252 489 K C -0.753 175.968 176.600 0.202 0.000 0.931 489 K CA -0.570 55.752 56.287 0.058 0.000 0.794 489 K CB 1.884 34.355 32.500 -0.048 0.000 1.181 489 K HN 0.984 nan 8.250 nan 0.000 0.425 490 T N -0.938 113.788 114.554 0.287 0.000 2.899 490 T HA 0.435 4.786 4.350 0.002 0.000 0.284 490 T C -0.419 174.356 174.700 0.126 0.000 1.004 490 T CA -0.453 61.738 62.100 0.151 0.000 1.043 490 T CB 0.796 69.724 68.868 0.100 0.000 1.013 490 T HN 0.433 nan 8.240 nan 0.000 0.518 491 Y N 0.761 120.965 120.300 -0.161 0.000 2.425 491 Y HA 0.494 5.046 4.550 0.002 0.000 0.344 491 Y C 0.457 176.355 175.900 -0.004 0.000 0.969 491 Y CA -0.583 57.441 58.100 -0.127 0.000 1.052 491 Y CB 1.208 39.404 38.460 -0.441 0.000 1.215 491 Y HN 1.283 nan 8.280 nan 0.000 0.451 492 A N 2.846 125.299 122.820 -0.612 0.000 2.798 492 A HA 0.003 4.324 4.320 0.002 0.000 0.282 492 A C -0.124 177.366 177.584 -0.157 0.000 1.464 492 A CA 1.281 53.068 52.037 -0.416 0.000 0.844 492 A CB -2.040 16.682 19.000 -0.464 0.000 1.006 492 A HN 1.706 nan 8.150 nan 0.000 0.577 493 A N -0.681 122.052 122.820 -0.144 0.000 2.355 493 A HA 0.860 5.181 4.320 0.002 0.000 0.324 493 A C 0.069 177.502 177.584 -0.252 0.000 1.117 493 A CA -0.145 51.773 52.037 -0.199 0.000 0.785 493 A CB 0.832 19.667 19.000 -0.275 0.000 1.254 493 A HN 1.623 nan 8.150 nan 0.000 0.453 494 R N 0.831 121.190 120.500 -0.234 0.000 2.589 494 R HA 0.726 5.067 4.340 0.002 0.000 0.293 494 R C -1.332 174.709 176.300 -0.431 0.000 0.963 494 R CA -0.494 55.583 56.100 -0.037 0.000 0.905 494 R CB 0.666 31.075 30.300 0.182 0.000 1.144 494 R HN 0.727 nan 8.270 nan 0.000 0.459 495 H N 0.213 118.978 119.070 -0.508 0.000 2.479 495 H HA 0.275 4.832 4.556 0.002 0.000 0.335 495 H C 0.290 175.561 175.328 -0.096 0.000 1.142 495 H CA -0.357 55.328 56.048 -0.605 0.000 1.234 495 H CB 2.109 31.070 29.762 -1.336 0.000 1.503 495 H HN 0.890 nan 8.280 nan 0.000 0.510 496 T N -2.206 112.363 114.554 0.026 0.000 3.069 496 T HA 0.099 4.450 4.350 0.002 0.000 0.252 496 T C 0.116 174.865 174.700 0.081 0.000 1.053 496 T CA -0.244 61.911 62.100 0.091 0.000 0.964 496 T CB -0.140 68.752 68.868 0.041 0.000 1.005 496 T HN 0.483 nan 8.240 nan 0.000 0.532 497 D N 0.221 120.646 120.400 0.043 0.000 2.629 497 D HA 0.467 5.108 4.640 0.002 0.000 0.250 497 D C 1.012 177.316 176.300 0.007 0.000 1.126 497 D CA -0.819 53.191 54.000 0.016 0.000 0.852 497 D CB 1.914 42.697 40.800 -0.029 0.000 1.335 497 D HN -0.164 nan 8.370 nan 0.000 0.518 498 R N 2.208 122.720 120.500 0.020 0.000 2.103 498 R HA -0.186 4.155 4.340 0.002 0.000 0.242 498 R C 1.786 177.970 176.300 -0.193 0.000 1.142 498 R CA 2.533 58.599 56.100 -0.056 0.000 0.960 498 R CB -0.822 29.448 30.300 -0.050 0.000 0.858 498 R HN 0.480 nan 8.270 nan 0.000 0.439 499 S N -0.245 115.364 115.700 -0.150 0.000 2.400 499 S HA -0.160 4.311 4.470 0.002 0.000 0.232 499 S C 1.515 175.977 174.600 -0.230 0.000 1.025 499 S CA 1.468 59.561 58.200 -0.177 0.000 0.993 499 S CB -0.385 62.747 63.200 -0.113 0.000 0.808 499 S HN 0.385 nan 8.310 nan 0.000 0.478 500 D N 0.499 120.748 120.400 -0.253 0.000 2.117 500 D HA -0.035 4.606 4.640 0.002 0.000 0.198 500 D C 1.500 177.421 176.300 -0.632 0.000 0.982 500 D CA 1.002 54.760 54.000 -0.403 0.000 0.828 500 D CB -0.396 40.181 40.800 -0.373 0.000 0.967 500 D HN 0.624 nan 8.370 nan 0.000 0.464 501 W N 1.057 122.046 121.300 -0.518 0.000 2.388 501 W HA -0.123 4.538 4.660 0.002 0.000 0.294 501 W C 2.439 178.720 176.519 -0.398 0.000 1.212 501 W CA 0.199 57.236 57.345 -0.513 0.000 1.271 501 W CB -0.263 28.948 29.460 -0.414 0.000 1.126 501 W HN -0.198 nan 8.180 nan 0.000 0.535 502 V N 0.377 120.048 119.914 -0.405 0.000 2.358 502 V HA -0.277 3.844 4.120 0.002 0.000 0.246 502 V C 2.151 178.177 176.094 -0.113 0.000 1.047 502 V CA 1.775 63.817 62.300 -0.431 0.000 1.035 502 V CB -0.741 30.750 31.823 -0.553 0.000 0.658 502 V HN 0.142 nan 8.190 nan 0.000 0.452 503 R N -1.107 119.285 120.500 -0.179 0.000 2.115 503 R HA -0.130 4.211 4.340 0.002 0.000 0.230 503 R C 2.412 178.607 176.300 -0.175 0.000 1.111 503 R CA 1.223 57.226 56.100 -0.162 0.000 0.976 503 R CB -0.463 29.714 30.300 -0.204 0.000 0.870 503 R HN 0.655 nan 8.270 nan 0.000 0.445 504 H N 0.066 118.931 119.070 -0.341 0.000 2.293 504 H HA -0.128 4.429 4.556 0.002 0.000 0.300 504 H C 1.527 176.693 175.328 -0.270 0.000 1.082 504 H CA 1.834 57.636 56.048 -0.411 0.000 1.308 504 H CB -0.019 29.317 29.762 -0.711 0.000 1.375 504 H HN 0.099 nan 8.280 nan 0.000 0.495 505 F N 0.339 120.324 119.950 0.059 0.000 2.234 505 F HA 0.184 4.712 4.527 0.001 0.000 0.296 505 F C 1.601 177.422 175.800 0.035 0.000 1.089 505 F CA 1.192 59.237 58.000 0.075 0.000 1.343 505 F CB -0.140 39.010 39.000 0.251 0.000 1.040 505 F HN 0.457 nan 8.300 nan 0.000 0.498 506 G N -0.733 108.196 108.800 0.215 0.000 2.770 506 G HA2 0.182 4.143 3.960 0.002 0.000 0.686 506 G HA3 0.182 4.143 3.960 0.002 0.000 0.686 506 G C 0.562 175.598 174.900 0.226 0.000 1.180 506 G CA -0.623 44.556 45.100 0.132 0.000 0.767 506 G HN 0.435 nan 8.290 nan 0.000 0.646 507 A N 1.321 124.238 122.820 0.162 0.000 1.884 507 A HA 0.148 4.469 4.320 0.002 0.000 0.219 507 A C 2.967 180.708 177.584 0.261 0.000 1.197 507 A CA 3.908 56.074 52.037 0.215 0.000 0.637 507 A CB -0.949 18.129 19.000 0.131 0.000 0.827 507 A HN 2.562 nan 8.150 nan 0.000 0.450 508 A N -0.694 122.232 122.820 0.178 0.000 1.873 508 A HA -0.151 4.170 4.320 0.002 0.000 0.215 508 A C 2.151 179.832 177.584 0.162 0.000 1.186 508 A CA 2.067 54.191 52.037 0.145 0.000 0.616 508 A CB -0.482 18.579 19.000 0.101 0.000 0.823 508 A HN 0.562 nan 8.150 nan 0.000 0.442 509 K N -1.070 119.447 120.400 0.195 0.000 2.209 509 K HA -0.175 4.146 4.320 0.002 0.000 0.204 509 K C 1.926 178.660 176.600 0.223 0.000 1.048 509 K CA 1.325 57.738 56.287 0.209 0.000 0.940 509 K CB -0.280 32.375 32.500 0.259 0.000 0.729 509 K HN 0.791 nan 8.250 nan 0.000 0.451 510 W N 1.589 122.956 121.300 0.111 0.000 2.379 510 W HA -0.199 4.462 4.660 0.001 0.000 0.307 510 W C 1.148 177.737 176.519 0.117 0.000 1.200 510 W CA 1.155 58.539 57.345 0.065 0.000 1.297 510 W CB -0.359 29.180 29.460 0.132 0.000 1.140 510 W HN 0.128 nan 8.180 nan 0.000 0.507 511 N N 0.946 119.625 118.700 -0.035 0.000 2.149 511 N HA -0.236 4.505 4.740 0.002 0.000 0.188 511 N C 1.890 177.308 175.510 -0.154 0.000 1.019 511 N CA 1.848 54.809 53.050 -0.149 0.000 0.857 511 N CB -0.827 37.674 38.487 0.024 0.000 0.997 511 N HN 0.333 nan 8.380 nan 0.000 0.426 512 R N -0.345 120.122 120.500 -0.055 0.000 2.075 512 R HA -0.071 4.270 4.340 0.002 0.000 0.232 512 R C 2.032 178.293 176.300 -0.065 0.000 1.126 512 R CA 0.817 56.894 56.100 -0.038 0.000 0.963 512 R CB -0.371 29.947 30.300 0.029 0.000 0.858 512 R HN 0.108 nan 8.270 nan 0.000 0.435 513 F N 0.691 120.478 119.950 -0.270 0.000 2.134 513 F HA -0.186 4.342 4.527 0.001 0.000 0.299 513 F C 2.010 177.693 175.800 -0.194 0.000 1.097 513 F CA 1.382 59.232 58.000 -0.251 0.000 1.264 513 F CB -0.198 38.467 39.000 -0.559 0.000 1.001 513 F HN -0.191 nan 8.300 nan 0.000 0.479 514 V N 0.057 119.784 119.914 -0.312 0.000 2.358 514 V HA -0.297 3.824 4.120 0.002 0.000 0.246 514 V C 2.346 178.299 176.094 -0.236 0.000 1.047 514 V CA 2.159 64.281 62.300 -0.296 0.000 1.035 514 V CB -0.764 30.817 31.823 -0.403 0.000 0.658 514 V HN 0.395 nan 8.190 nan 0.000 0.452 515 E N -0.201 119.880 120.200 -0.198 0.000 2.085 515 E HA -0.258 4.093 4.350 0.002 0.000 0.194 515 E C 2.247 178.725 176.600 -0.203 0.000 0.994 515 E CA 1.568 57.866 56.400 -0.171 0.000 0.801 515 E CB -0.062 29.559 29.700 -0.131 0.000 0.743 515 E HN 0.369 nan 8.360 nan 0.000 0.453 516 M N 0.549 120.025 119.600 -0.208 0.000 2.254 516 M HA -0.072 4.409 4.480 0.002 0.000 0.265 516 M C 2.180 178.447 176.300 -0.054 0.000 1.066 516 M CA 1.192 56.356 55.300 -0.226 0.000 1.123 516 M CB -0.729 31.593 32.600 -0.464 0.000 1.388 516 M HN -0.042 nan 8.290 nan 0.000 0.425 517 K N 1.132 121.507 120.400 -0.042 0.000 2.057 517 K HA -0.067 4.254 4.320 0.002 0.000 0.206 517 K C 1.559 177.984 176.600 -0.292 0.000 1.050 517 K CA 1.299 57.467 56.287 -0.197 0.000 0.935 517 K CB -0.199 31.837 32.500 -0.773 0.000 0.715 517 K HN 0.245 nan 8.250 nan 0.000 0.439 518 N N 0.490 119.017 118.700 -0.288 0.000 2.381 518 N HA -0.136 4.605 4.740 0.002 0.000 0.182 518 N C 1.412 176.795 175.510 -0.212 0.000 1.025 518 N CA 0.936 53.843 53.050 -0.238 0.000 0.888 518 N CB 0.034 38.407 38.487 -0.191 0.000 0.965 518 N HN 0.335 nan 8.380 nan 0.000 0.438 519 K N -0.453 119.768 120.400 -0.298 0.000 2.242 519 K HA 0.007 4.328 4.320 0.002 0.000 0.200 519 K C 0.760 177.082 176.600 -0.464 0.000 1.050 519 K CA 0.618 56.644 56.287 -0.436 0.000 0.981 519 K CB 0.198 32.253 32.500 -0.742 0.000 0.795 519 K HN 0.045 nan 8.250 nan 0.000 0.477 520 Y N -0.578 119.690 120.300 -0.053 0.000 2.462 520 Y HA 0.204 4.755 4.550 0.001 0.000 0.253 520 Y C -0.082 175.662 175.900 -0.261 0.000 1.095 520 Y CA -0.313 57.741 58.100 -0.077 0.000 1.283 520 Y CB 0.820 39.312 38.460 0.052 0.000 1.138 520 Y HN 0.029 nan 8.280 nan 0.000 0.522 521 D N -0.251 120.043 120.400 -0.177 0.000 3.118 521 D HA 0.156 4.797 4.640 0.002 0.000 0.286 521 D C -2.234 173.890 176.300 -0.292 0.000 1.255 521 D CA -1.568 52.273 54.000 -0.266 0.000 0.748 521 D CB 0.675 41.358 40.800 -0.194 0.000 1.332 521 D HN -0.118 nan 8.370 nan 0.000 0.575 522 P HA -0.180 nan 4.420 nan 0.000 0.219 522 P C 0.854 178.059 177.300 -0.158 0.000 1.146 522 P CA 0.844 63.824 63.100 -0.200 0.000 0.808 522 P CB 0.313 31.948 31.700 -0.107 0.000 0.779 523 K N -0.856 119.457 120.400 -0.144 0.000 2.525 523 K HA 0.040 4.361 4.320 0.002 0.000 0.192 523 K C 0.193 176.752 176.600 -0.068 0.000 1.029 523 K CA -0.145 56.094 56.287 -0.079 0.000 1.029 523 K CB -0.191 32.277 32.500 -0.054 0.000 0.814 523 K HN -0.158 nan 8.250 nan 0.000 0.503 524 R N 0.339 120.761 120.500 -0.130 0.000 3.205 524 R HA -0.163 4.178 4.340 0.002 0.000 0.249 524 R C 0.203 176.491 176.300 -0.020 0.000 0.937 524 R CA 0.303 56.345 56.100 -0.097 0.000 0.641 524 R CB -2.314 27.968 30.300 -0.031 0.000 1.114 524 R HN 0.261 nan 8.270 nan 0.000 0.451 525 L N -1.185 120.016 121.223 -0.036 0.000 2.609 525 L HA 0.245 4.586 4.340 0.002 0.000 0.230 525 L C 0.697 177.550 176.870 -0.029 0.000 1.064 525 L CA -0.188 54.658 54.840 0.010 0.000 0.873 525 L CB 0.132 42.215 42.059 0.041 0.000 1.139 525 L HN 0.112 nan 8.230 nan 0.000 0.490 526 L N 0.637 121.820 121.223 -0.066 0.000 2.367 526 L HA 0.147 4.488 4.340 0.002 0.000 0.275 526 L C 0.542 177.355 176.870 -0.095 0.000 1.129 526 L CA -0.214 54.563 54.840 -0.105 0.000 0.839 526 L CB 0.810 42.859 42.059 -0.018 0.000 1.133 526 L HN 0.136 nan 8.230 nan 0.000 0.453 527 S N 2.350 117.952 115.700 -0.164 0.000 3.447 527 S HA -0.098 4.373 4.470 0.002 0.000 0.371 527 S C -1.231 173.356 174.600 -0.022 0.000 0.951 527 S CA 0.282 58.429 58.200 -0.088 0.000 1.269 527 S CB -0.892 62.293 63.200 -0.025 0.000 0.919 527 S HN 0.708 nan 8.310 nan 0.000 0.516 528 P HA -0.072 nan 4.420 nan 0.000 0.222 528 P C 1.679 179.011 177.300 0.055 0.000 1.147 528 P CA 1.411 64.536 63.100 0.041 0.000 0.790 528 P CB -0.290 31.441 31.700 0.052 0.000 0.780 529 G N 0.364 109.189 108.800 0.043 0.000 2.498 529 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 529 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 529 G C 1.579 176.507 174.900 0.046 0.000 1.119 529 G CA 0.290 45.414 45.100 0.040 0.000 0.766 529 G HN 0.247 nan 8.290 nan 0.000 0.552 530 Q N 0.178 120.007 119.800 0.048 0.000 2.378 530 Q HA -0.009 4.332 4.340 0.002 0.000 0.205 530 Q C 0.597 176.696 176.000 0.164 0.000 0.954 530 Q CA 0.752 56.608 55.803 0.089 0.000 0.901 530 Q CB 0.104 28.830 28.738 -0.020 0.000 0.981 530 Q HN 0.434 nan 8.270 nan 0.000 0.483 531 D N -0.907 119.560 120.400 0.112 0.000 2.911 531 D HA -0.210 4.431 4.640 0.002 0.000 0.227 531 D C 0.682 177.034 176.300 0.086 0.000 1.164 531 D CA 0.566 54.661 54.000 0.159 0.000 0.782 531 D CB -1.395 39.557 40.800 0.254 0.000 1.094 531 D HN 0.354 nan 8.370 nan 0.000 0.425 532 I N -1.369 119.053 120.570 -0.246 0.000 2.270 532 I HA -0.109 4.062 4.170 0.002 0.000 0.239 532 I C 1.596 177.437 176.117 -0.461 0.000 1.080 532 I CA 0.818 61.703 61.300 -0.692 0.000 1.383 532 I CB -0.125 37.328 38.000 -0.913 0.000 1.097 532 I HN -0.100 nan 8.210 nan 0.000 0.420 533 F N 0.610 120.577 119.950 0.029 0.000 2.654 533 F HA 0.261 4.789 4.527 0.001 0.000 0.303 533 F C 0.104 175.935 175.800 0.051 0.000 1.099 533 F CA -0.412 57.629 58.000 0.069 0.000 1.270 533 F CB -0.335 38.679 39.000 0.023 0.000 1.024 533 F HN 0.031 nan 8.300 nan 0.000 0.548 534 N N 0.000 118.794 118.700 0.156 0.000 1.763 534 N HA 0.000 4.741 4.740 0.002 0.000 0.220 534 N CA 0.000 53.124 53.050 0.123 0.000 0.885 534 N CB 0.000 38.549 38.487 0.104 0.000 1.341 534 N HN 0.000 nan 8.380 nan 0.000 0.667