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 2hdn_1_F DATA FIRST_RESID 59 DATA SEQUENCE GITINTSHVE YDTPTRHYAH VDCPGHADYV KNMITGAAQM DGAILVVAAT DATA SEQUENCE DGPMPQTREH ILLGRQVGVP YIIVFLNKCD MVDDEELLEL VEMEVRELLS DATA SEQUENCE QYDFPGDDTP IVRGSALKAL EGDAEWEAKI LELAGFLDSY IPEPERAIDK DATA SEQUENCE PFLLPIEDVF SISGRGTVVT GRVERGIIKV GEEVEIVGIK ETQKSTCTGV DATA SEQUENCE EMFRKLLDEG RAGENVGVLL RGIKREEIER GQVLAKPGTI KPHTKFESEV DATA SEQUENCE YILSKDEGGR HTPFFKGYRP QFYFRTTDVT GTIELPEGVE MVMPGDNIKM DATA SEQUENCE VVTLIHPIAM DDGLRFAIRE GGRTVGAGVV AKVLG 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 59 G HA2 0.000 nan 3.960 nan 0.000 0.244 59 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 59 G C 0.000 174.906 174.900 0.010 0.000 0.946 59 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 60 I N 0.731 121.311 120.570 0.018 0.000 2.648 60 I HA 0.353 4.523 4.170 0.000 0.000 0.284 60 I C 0.223 176.336 176.117 -0.006 0.000 1.153 60 I CA 0.104 61.426 61.300 0.037 0.000 1.426 60 I CB 0.845 38.869 38.000 0.040 0.000 1.381 60 I HN 0.370 nan 8.210 nan 0.000 0.571 61 T N 8.462 123.011 114.554 -0.008 0.000 2.743 61 T HA 0.448 4.798 4.350 0.000 0.000 0.293 61 T C -0.321 174.334 174.700 -0.075 0.000 0.945 61 T CA -0.062 62.018 62.100 -0.033 0.000 1.030 61 T CB 0.410 69.267 68.868 -0.019 0.000 0.912 61 T HN 0.321 nan 8.240 nan 0.000 0.483 62 I N 4.789 125.313 120.570 -0.077 0.000 2.447 62 I HA 0.311 4.482 4.170 0.000 0.000 0.287 62 I C -0.628 175.431 176.117 -0.098 0.000 1.023 62 I CA -0.540 60.697 61.300 -0.106 0.000 1.083 62 I CB 1.420 39.359 38.000 -0.101 0.000 1.245 62 I HN 0.478 nan 8.210 nan 0.000 0.434 63 N N 5.675 124.301 118.700 -0.122 0.000 2.444 63 N HA 0.583 5.323 4.740 0.000 0.000 0.262 63 N C -0.767 174.661 175.510 -0.137 0.000 0.974 63 N CA -0.331 52.654 53.050 -0.108 0.000 0.933 63 N CB 1.824 40.253 38.487 -0.096 0.000 1.137 63 N HN 0.630 nan 8.380 nan 0.000 0.498 64 T N -1.950 112.546 114.554 -0.097 0.000 2.864 64 T HA 0.566 4.917 4.350 0.000 0.000 0.299 64 T C -0.499 174.185 174.700 -0.027 0.000 1.166 64 T CA -0.724 61.322 62.100 -0.089 0.000 1.007 64 T CB 1.748 70.571 68.868 -0.074 0.000 1.219 64 T HN 0.090 nan 8.240 nan 0.000 0.506 65 S N 0.682 116.384 115.700 0.004 0.000 2.500 65 S HA 0.599 5.069 4.470 0.000 0.000 0.301 65 S C -1.523 173.149 174.600 0.121 0.000 1.092 65 S CA -0.687 57.545 58.200 0.053 0.000 1.030 65 S CB 0.799 64.026 63.200 0.045 0.000 1.031 65 S HN 0.857 nan 8.310 nan 0.000 0.483 66 H N 2.620 121.704 119.070 0.022 0.000 2.823 66 H HA 0.604 5.161 4.556 0.001 0.000 0.332 66 H C -1.140 174.211 175.328 0.039 0.000 0.980 66 H CA -0.455 55.616 56.048 0.037 0.000 1.286 66 H CB 0.898 30.670 29.762 0.016 0.000 1.541 66 H HN 0.519 nan 8.280 nan 0.000 0.521 67 V N 2.201 122.082 119.914 -0.054 0.000 2.960 67 V HA 0.714 4.834 4.120 0.000 0.000 0.315 67 V C -0.545 175.474 176.094 -0.124 0.000 1.087 67 V CA -0.818 61.486 62.300 0.006 0.000 0.982 67 V CB 2.581 34.407 31.823 0.005 0.000 1.039 67 V HN 0.761 nan 8.190 nan 0.000 0.437 68 E N 1.632 121.818 120.200 -0.022 0.000 2.317 68 E HA 0.733 5.083 4.350 0.000 0.000 0.270 68 E C -1.932 174.643 176.600 -0.041 0.000 0.885 68 E CA -0.541 55.769 56.400 -0.150 0.000 0.760 68 E CB 2.668 32.409 29.700 0.068 0.000 1.227 68 E HN 0.898 nan 8.360 nan 0.000 0.434 69 Y N -1.401 118.852 120.300 -0.079 0.000 2.689 69 Y HA 0.614 5.164 4.550 0.000 0.000 0.333 69 Y C -1.621 174.310 175.900 0.051 0.000 1.208 69 Y CA -1.422 56.684 58.100 0.011 0.000 1.055 69 Y CB 1.063 39.515 38.460 -0.014 0.000 1.304 69 Y HN 0.237 nan 8.280 nan 0.000 0.455 70 D N 0.432 121.055 120.400 0.373 0.000 2.457 70 D HA 0.627 5.267 4.640 0.000 0.000 0.240 70 D C -0.739 175.742 176.300 0.301 0.000 1.041 70 D CA -0.414 53.773 54.000 0.313 0.000 0.861 70 D CB 2.213 43.160 40.800 0.243 0.000 1.394 70 D HN 0.824 nan 8.370 nan 0.000 0.473 71 T N -1.976 112.752 114.554 0.290 0.000 2.940 71 T HA 0.505 4.855 4.350 0.000 0.000 0.288 71 T C -1.986 172.802 174.700 0.145 0.000 1.045 71 T CA -1.939 60.295 62.100 0.224 0.000 1.018 71 T CB 1.595 70.637 68.868 0.289 0.000 1.151 71 T HN -0.041 nan 8.240 nan 0.000 0.529 72 P HA -0.071 nan 4.420 nan 0.000 0.218 72 P C 1.356 178.692 177.300 0.060 0.000 1.146 72 P CA 1.352 64.494 63.100 0.069 0.000 0.813 72 P CB -0.054 31.676 31.700 0.050 0.000 0.778 73 T N -6.089 108.505 114.554 0.067 0.000 2.971 73 T HA 0.255 4.605 4.350 0.000 0.000 0.252 73 T C 0.753 175.460 174.700 0.012 0.000 1.022 73 T CA -0.322 61.802 62.100 0.039 0.000 0.980 73 T CB 0.354 69.243 68.868 0.036 0.000 1.044 73 T HN -0.043 nan 8.240 nan 0.000 0.501 74 R N 0.276 120.778 120.500 0.003 0.000 2.837 74 R HA 0.554 4.894 4.340 0.000 0.000 0.271 74 R C -1.772 174.409 176.300 -0.199 0.000 0.993 74 R CA -0.802 55.203 56.100 -0.158 0.000 0.931 74 R CB 1.324 31.413 30.300 -0.352 0.000 1.206 74 R HN 0.296 nan 8.270 nan 0.000 0.474 75 H N 0.738 119.576 119.070 -0.388 0.000 2.466 75 H HA 0.399 4.956 4.556 0.000 0.000 0.338 75 H C -1.423 173.598 175.328 -0.512 0.000 1.091 75 H CA -0.374 55.497 56.048 -0.294 0.000 1.207 75 H CB 0.641 30.310 29.762 -0.154 0.000 1.466 75 H HN 0.385 nan 8.280 nan 0.000 0.493 76 Y N 2.571 122.377 120.300 -0.823 0.000 2.409 76 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 76 Y C -0.109 175.285 175.900 -0.843 0.000 1.033 76 Y CA -0.774 56.882 58.100 -0.741 0.000 1.094 76 Y CB 1.926 39.907 38.460 -0.799 0.000 1.210 76 Y HN 0.805 nan 8.280 nan 0.000 0.456 77 A N 2.618 125.243 122.820 -0.326 0.000 2.303 77 A HA 0.563 4.883 4.320 0.000 0.000 0.320 77 A C -1.603 175.832 177.584 -0.247 0.000 1.192 77 A CA -0.531 51.314 52.037 -0.319 0.000 0.821 77 A CB 0.208 19.131 19.000 -0.129 0.000 1.188 77 A HN 0.945 nan 8.150 nan 0.000 0.492 78 H N 1.689 120.490 119.070 -0.447 0.000 2.744 78 H HA 0.578 5.134 4.556 0.000 0.000 0.339 78 H C -0.693 174.514 175.328 -0.202 0.000 1.004 78 H CA -0.831 55.077 56.048 -0.233 0.000 1.257 78 H CB 1.446 31.152 29.762 -0.094 0.000 1.552 78 H HN 0.623 nan 8.280 nan 0.000 0.522 79 V N 2.194 122.078 119.914 -0.051 0.000 2.716 79 V HA 0.498 4.619 4.120 0.000 0.000 0.304 79 V C -0.234 175.898 176.094 0.064 0.000 1.053 79 V CA -0.661 61.649 62.300 0.016 0.000 0.984 79 V CB 1.662 33.469 31.823 -0.027 0.000 1.021 79 V HN 0.876 nan 8.190 nan 0.000 0.467 80 D N 1.033 121.478 120.400 0.076 0.000 2.990 80 D HA 0.596 5.237 4.640 0.000 0.000 0.227 80 D C -1.222 175.047 176.300 -0.052 0.000 1.249 80 D CA -0.087 53.974 54.000 0.102 0.000 0.891 80 D CB 1.828 42.723 40.800 0.159 0.000 1.647 80 D HN 0.924 nan 8.370 nan 0.000 0.530 81 C N 4.711 123.876 119.300 -0.226 0.000 2.529 81 C HA 0.601 5.061 4.460 0.000 0.000 0.329 81 C C -0.903 173.960 174.990 -0.211 0.000 1.194 81 C CA -1.091 57.648 59.018 -0.465 0.000 1.779 81 C CB 1.991 29.073 27.740 -1.098 0.000 2.322 81 C HN 0.595 nan 8.230 nan 0.000 0.500 82 P HA 0.080 nan 4.420 nan 0.000 0.215 82 P C 0.508 177.844 177.300 0.061 0.000 1.157 82 P CA 1.314 64.409 63.100 -0.008 0.000 0.856 82 P CB 0.323 32.009 31.700 -0.022 0.000 0.786 83 G N -1.902 106.910 108.800 0.019 0.000 2.568 83 G HA2 0.203 4.163 3.960 0.000 0.000 0.313 83 G HA3 0.203 4.163 3.960 0.000 0.000 0.313 83 G C 0.467 175.498 174.900 0.219 0.000 1.227 83 G CA -0.258 44.915 45.100 0.121 0.000 0.979 83 G HN 0.085 nan 8.290 nan 0.000 0.486 84 H N 0.781 119.983 119.070 0.222 0.000 2.319 84 H HA -0.186 4.370 4.556 0.000 0.000 0.297 84 H C 2.599 178.045 175.328 0.197 0.000 1.097 84 H CA 2.205 58.437 56.048 0.306 0.000 1.285 84 H CB -0.111 29.760 29.762 0.181 0.000 1.368 84 H HN 0.468 nan 8.280 nan 0.000 0.495 85 A N 1.065 123.983 122.820 0.163 0.000 1.948 85 A HA -0.201 4.119 4.320 0.000 0.000 0.220 85 A C 2.193 179.692 177.584 -0.142 0.000 1.177 85 A CA 1.895 53.951 52.037 0.032 0.000 0.636 85 A CB -0.376 18.646 19.000 0.036 0.000 0.815 85 A HN 0.526 nan 8.150 nan 0.000 0.449 86 D N -1.260 119.041 120.400 -0.165 0.000 2.097 86 D HA -0.156 4.484 4.640 0.000 0.000 0.195 86 D C 1.745 177.814 176.300 -0.386 0.000 0.989 86 D CA 1.483 55.306 54.000 -0.295 0.000 0.827 86 D CB -0.471 40.127 40.800 -0.336 0.000 0.966 86 D HN 0.573 nan 8.370 nan 0.000 0.456 87 Y N 1.495 121.638 120.300 -0.261 0.000 2.114 87 Y HA -0.217 4.333 4.550 0.001 0.000 0.282 87 Y C 2.668 178.359 175.900 -0.347 0.000 1.165 87 Y CA 0.621 58.498 58.100 -0.372 0.000 1.148 87 Y CB -0.889 37.192 38.460 -0.631 0.000 0.972 87 Y HN -0.178 nan 8.280 nan 0.000 0.504 88 V N 0.218 120.011 119.914 -0.203 0.000 2.255 88 V HA -0.348 3.773 4.120 0.000 0.000 0.247 88 V C 2.186 178.153 176.094 -0.211 0.000 1.051 88 V CA 2.226 64.429 62.300 -0.162 0.000 1.018 88 V CB -0.668 31.103 31.823 -0.085 0.000 0.641 88 V HN 0.372 nan 8.190 nan 0.000 0.445 89 K N 0.049 120.238 120.400 -0.351 0.000 2.063 89 K HA -0.180 4.140 4.320 0.000 0.000 0.208 89 K C 2.134 178.586 176.600 -0.248 0.000 1.048 89 K CA 1.619 57.650 56.287 -0.427 0.000 0.928 89 K CB -0.377 31.802 32.500 -0.535 0.000 0.713 89 K HN 0.469 nan 8.250 nan 0.000 0.442 90 N N 0.760 119.325 118.700 -0.225 0.000 2.058 90 N HA -0.125 4.615 4.740 0.000 0.000 0.191 90 N C 1.906 177.345 175.510 -0.118 0.000 1.037 90 N CA 1.403 54.350 53.050 -0.171 0.000 0.848 90 N CB -0.073 38.288 38.487 -0.211 0.000 1.021 90 N HN 0.208 nan 8.380 nan 0.000 0.422 91 M N 0.499 120.035 119.600 -0.107 0.000 2.117 91 M HA -0.116 4.364 4.480 0.000 0.000 0.262 91 M C 2.177 178.442 176.300 -0.058 0.000 1.065 91 M CA 1.308 56.567 55.300 -0.068 0.000 1.114 91 M CB -0.443 32.121 32.600 -0.061 0.000 1.361 91 M HN 0.094 nan 8.290 nan 0.000 0.408 92 I N 0.251 120.781 120.570 -0.067 0.000 2.163 92 I HA -0.248 3.923 4.170 0.000 0.000 0.240 92 I C 2.582 178.649 176.117 -0.084 0.000 1.081 92 I CA 1.838 63.103 61.300 -0.058 0.000 1.353 92 I CB -0.738 37.243 38.000 -0.031 0.000 1.054 92 I HN 0.399 nan 8.210 nan 0.000 0.407 93 T N -1.159 113.340 114.554 -0.091 0.000 3.025 93 T HA -0.004 4.347 4.350 0.000 0.000 0.270 93 T C 1.639 176.296 174.700 -0.072 0.000 1.126 93 T CA 0.712 62.759 62.100 -0.090 0.000 1.105 93 T CB -0.483 68.336 68.868 -0.082 0.000 0.884 93 T HN 0.644 nan 8.240 nan 0.000 0.522 94 G N 0.695 109.457 108.800 -0.062 0.000 2.155 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 94 G C 1.156 176.035 174.900 -0.035 0.000 0.983 94 G CA 0.499 45.574 45.100 -0.041 0.000 0.676 94 G HN 1.080 nan 8.290 nan 0.000 0.528 95 A N 0.007 122.798 122.820 -0.049 0.000 1.873 95 A HA 0.399 4.719 4.320 0.000 0.000 0.218 95 A C 1.944 179.512 177.584 -0.027 0.000 1.193 95 A CA 2.314 54.325 52.037 -0.043 0.000 0.629 95 A CB -0.427 18.534 19.000 -0.065 0.000 0.826 95 A HN 2.129 nan 8.150 nan 0.000 0.447 96 A N 0.959 123.756 122.820 -0.038 0.000 2.444 96 A HA 0.504 4.824 4.320 0.000 0.000 0.332 96 A C 0.205 177.778 177.584 -0.018 0.000 1.430 96 A CA -0.559 51.465 52.037 -0.022 0.000 0.975 96 A CB -0.084 18.887 19.000 -0.048 0.000 1.147 96 A HN 0.575 nan 8.150 nan 0.000 0.524 97 Q N 3.178 122.977 119.800 -0.001 0.000 2.259 97 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 97 Q C -1.147 174.859 176.000 0.009 0.000 0.920 97 Q CA -0.016 55.789 55.803 0.004 0.000 0.895 97 Q CB 1.183 29.929 28.738 0.012 0.000 1.220 97 Q HN 0.647 nan 8.270 nan 0.000 0.439 98 M N 2.497 122.105 119.600 0.015 0.000 2.393 98 M HA 0.262 4.742 4.480 0.000 0.000 0.299 98 M C -0.492 175.843 176.300 0.057 0.000 1.103 98 M CA -0.718 54.596 55.300 0.023 0.000 0.910 98 M CB 2.283 34.885 32.600 0.004 0.000 1.659 98 M HN 0.600 nan 8.290 nan 0.000 0.445 99 D N 1.438 121.888 120.400 0.082 0.000 2.333 99 D HA 0.203 4.844 4.640 0.000 0.000 0.208 99 D C 0.634 177.056 176.300 0.203 0.000 0.984 99 D CA 0.668 54.747 54.000 0.131 0.000 0.873 99 D CB 0.867 41.741 40.800 0.123 0.000 0.935 99 D HN 0.818 nan 8.370 nan 0.000 0.521 100 G N -0.382 108.511 108.800 0.156 0.000 2.667 100 G HA2 0.564 4.524 3.960 0.000 0.000 0.294 100 G HA3 0.564 4.524 3.960 0.000 0.000 0.294 100 G C -1.777 173.167 174.900 0.072 0.000 1.467 100 G CA -0.261 44.949 45.100 0.183 0.000 0.852 100 G HN 0.143 nan 8.290 nan 0.000 0.521 101 A N 0.496 123.337 122.820 0.035 0.000 2.413 101 A HA 0.861 5.181 4.320 0.000 0.000 0.307 101 A C -0.717 176.835 177.584 -0.053 0.000 1.087 101 A CA -0.703 51.306 52.037 -0.047 0.000 0.750 101 A CB 1.261 20.210 19.000 -0.086 0.000 1.296 101 A HN 0.730 nan 8.150 nan 0.000 0.423 102 I N 2.224 122.745 120.570 -0.081 0.000 2.371 102 I HA 0.192 4.362 4.170 0.000 0.000 0.282 102 I C -0.734 175.344 176.117 -0.065 0.000 1.031 102 I CA -0.584 60.684 61.300 -0.052 0.000 1.180 102 I CB 1.314 39.290 38.000 -0.040 0.000 1.336 102 I HN 0.526 nan 8.210 nan 0.000 0.467 103 L N 8.906 130.090 121.223 -0.065 0.000 2.315 103 L HA 0.314 4.654 4.340 0.000 0.000 0.283 103 L C -0.319 176.541 176.870 -0.015 0.000 1.089 103 L CA 0.158 54.959 54.840 -0.066 0.000 0.833 103 L CB 0.948 42.951 42.059 -0.092 0.000 1.170 103 L HN 0.258 nan 8.230 nan 0.000 0.442 104 V N 6.445 126.350 119.914 -0.015 0.000 2.407 104 V HA 0.446 4.567 4.120 0.000 0.000 0.278 104 V C -0.242 175.858 176.094 0.010 0.000 1.037 104 V CA -0.500 61.817 62.300 0.028 0.000 0.900 104 V CB 1.561 33.379 31.823 -0.008 0.000 0.983 104 V HN 0.524 nan 8.190 nan 0.000 0.459 105 V N 4.557 124.490 119.914 0.032 0.000 2.482 105 V HA 0.593 4.714 4.120 0.000 0.000 0.295 105 V C 0.403 176.502 176.094 0.008 0.000 1.026 105 V CA -0.817 61.483 62.300 0.000 0.000 0.856 105 V CB 1.715 33.529 31.823 -0.014 0.000 1.001 105 V HN 0.962 nan 8.190 nan 0.000 0.424 106 A N 3.615 126.433 122.820 -0.003 0.000 2.488 106 A HA 0.591 4.911 4.320 0.000 0.000 0.249 106 A C 1.509 179.084 177.584 -0.016 0.000 1.083 106 A CA 0.496 52.529 52.037 -0.007 0.000 0.768 106 A CB 0.624 19.616 19.000 -0.014 0.000 1.017 106 A HN 1.411 nan 8.150 nan 0.000 0.496 107 A N 2.493 125.300 122.820 -0.021 0.000 2.015 107 A HA -0.053 4.267 4.320 0.000 0.000 0.219 107 A C 2.243 179.816 177.584 -0.018 0.000 1.163 107 A CA 2.260 54.283 52.037 -0.024 0.000 0.646 107 A CB -1.123 17.860 19.000 -0.029 0.000 0.806 107 A HN 1.220 nan 8.150 nan 0.000 0.448 108 T N -1.711 112.833 114.554 -0.018 0.000 2.708 108 T HA -0.145 4.205 4.350 0.000 0.000 0.266 108 T C 1.224 175.916 174.700 -0.013 0.000 1.037 108 T CA 1.692 63.783 62.100 -0.014 0.000 1.146 108 T CB -0.457 68.402 68.868 -0.014 0.000 0.865 108 T HN 0.366 nan 8.240 nan 0.000 0.435 109 D N 1.183 121.574 120.400 -0.016 0.000 2.271 109 D HA 0.368 5.008 4.640 0.000 0.000 0.206 109 D C 1.397 177.687 176.300 -0.017 0.000 0.967 109 D CA 1.066 55.056 54.000 -0.016 0.000 0.867 109 D CB -0.358 40.431 40.800 -0.019 0.000 0.960 109 D HN 0.777 nan 8.370 nan 0.000 0.509 110 G N 0.812 109.602 108.800 -0.017 0.000 2.782 110 G HA2 -0.198 3.762 3.960 0.000 0.000 0.228 110 G HA3 -0.198 3.762 3.960 0.000 0.000 0.228 110 G C -2.483 172.405 174.900 -0.020 0.000 1.372 110 G CA -1.031 44.059 45.100 -0.017 0.000 0.862 110 G HN 0.020 nan 8.290 nan 0.000 0.547 111 P HA 0.351 nan 4.420 nan 0.000 0.269 111 P C 0.380 177.663 177.300 -0.028 0.000 1.211 111 P CA 0.372 63.459 63.100 -0.022 0.000 0.781 111 P CB 0.335 32.031 31.700 -0.007 0.000 0.877 112 M N 1.110 120.683 119.600 -0.044 0.000 2.779 112 M HA 0.274 4.754 4.480 0.000 0.000 0.277 112 M C -1.940 174.319 176.300 -0.068 0.000 1.284 112 M CA -2.185 53.084 55.300 -0.052 0.000 0.801 112 M CB 0.829 33.393 32.600 -0.061 0.000 1.712 112 M HN 0.044 nan 8.290 nan 0.000 0.453 113 P HA -0.140 nan 4.420 nan 0.000 0.213 113 P C 1.094 178.312 177.300 -0.138 0.000 1.170 113 P CA 1.828 64.874 63.100 -0.090 0.000 0.902 113 P CB 0.074 31.713 31.700 -0.102 0.000 0.789 114 Q N -1.222 118.459 119.800 -0.199 0.000 2.181 114 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 114 Q C 2.070 177.818 176.000 -0.421 0.000 0.980 114 Q CA 1.771 57.389 55.803 -0.308 0.000 0.862 114 Q CB -0.931 27.644 28.738 -0.271 0.000 0.905 114 Q HN 0.300 nan 8.270 nan 0.000 0.429 115 T N 0.661 115.061 114.554 -0.256 0.000 2.684 115 T HA -0.225 4.125 4.350 0.000 0.000 0.267 115 T C 1.689 176.314 174.700 -0.124 0.000 1.036 115 T CA 1.515 63.506 62.100 -0.182 0.000 1.148 115 T CB -0.192 68.618 68.868 -0.097 0.000 0.863 115 T HN 0.301 nan 8.240 nan 0.000 0.436 116 R N 0.829 121.278 120.500 -0.085 0.000 2.066 116 R HA -0.071 4.269 4.340 0.000 0.000 0.232 116 R C 2.442 178.669 176.300 -0.121 0.000 1.131 116 R CA 1.449 57.519 56.100 -0.049 0.000 0.955 116 R CB -0.130 30.186 30.300 0.027 0.000 0.851 116 R HN 0.446 nan 8.270 nan 0.000 0.432 117 E N -0.644 119.512 120.200 -0.074 0.000 2.085 117 E HA -0.221 4.129 4.350 0.000 0.000 0.194 117 E C 1.974 178.623 176.600 0.081 0.000 0.994 117 E CA 1.337 57.744 56.400 0.012 0.000 0.801 117 E CB -0.110 29.672 29.700 0.137 0.000 0.743 117 E HN 0.487 nan 8.360 nan 0.000 0.453 118 H N 0.533 119.572 119.070 -0.052 0.000 2.321 118 H HA -0.085 4.472 4.556 0.000 0.000 0.300 118 H C 2.201 177.449 175.328 -0.133 0.000 1.087 118 H CA 1.005 56.980 56.048 -0.122 0.000 1.319 118 H CB -0.452 29.187 29.762 -0.205 0.000 1.379 118 H HN 0.182 nan 8.280 nan 0.000 0.501 119 I N -0.119 120.430 120.570 -0.035 0.000 2.163 119 I HA -0.260 3.911 4.170 0.000 0.000 0.243 119 I C 2.420 178.476 176.117 -0.103 0.000 1.085 119 I CA 0.873 62.123 61.300 -0.082 0.000 1.347 119 I CB -0.295 37.647 38.000 -0.097 0.000 1.044 119 I HN 0.157 nan 8.210 nan 0.000 0.408 120 L N 0.921 121.922 121.223 -0.370 0.000 2.012 120 L HA -0.209 4.131 4.340 0.000 0.000 0.210 120 L C 2.306 179.130 176.870 -0.075 0.000 1.073 120 L CA 1.765 56.364 54.840 -0.402 0.000 0.748 120 L CB -0.891 40.911 42.059 -0.427 0.000 0.891 120 L HN 0.169 nan 8.230 nan 0.000 0.431 121 L N -0.793 120.417 121.223 -0.022 0.000 2.042 121 L HA -0.180 4.161 4.340 0.000 0.000 0.210 121 L C 2.362 179.256 176.870 0.040 0.000 1.076 121 L CA 1.532 56.386 54.840 0.023 0.000 0.749 121 L CB -0.949 41.124 42.059 0.024 0.000 0.893 121 L HN 0.492 nan 8.230 nan 0.000 0.432 122 G N -0.665 108.170 108.800 0.058 0.000 2.446 122 G HA2 -0.359 3.601 3.960 0.000 0.000 0.217 122 G HA3 -0.359 3.601 3.960 0.000 0.000 0.217 122 G C 1.585 176.612 174.900 0.212 0.000 1.168 122 G CA 0.969 46.141 45.100 0.120 0.000 0.771 122 G HN 0.256 nan 8.290 nan 0.000 0.551 123 R N -0.093 120.555 120.500 0.246 0.000 2.080 123 R HA -0.082 4.259 4.340 0.000 0.000 0.236 123 R C 2.766 179.094 176.300 0.047 0.000 1.137 123 R CA 1.698 57.850 56.100 0.087 0.000 0.943 123 R CB -0.481 29.825 30.300 0.010 0.000 0.846 123 R HN 0.245 nan 8.270 nan 0.000 0.431 124 Q N -0.057 119.778 119.800 0.058 0.000 2.014 124 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 124 Q C 2.100 178.130 176.000 0.051 0.000 0.993 124 Q CA 2.209 58.046 55.803 0.056 0.000 0.850 124 Q CB -0.759 28.018 28.738 0.064 0.000 0.916 124 Q HN 0.489 nan 8.270 nan 0.000 0.417 125 V N -3.287 116.655 119.914 0.047 0.000 3.380 125 V HA 0.304 4.424 4.120 0.000 0.000 0.268 125 V C 1.149 177.262 176.094 0.031 0.000 1.168 125 V CA 1.096 63.416 62.300 0.033 0.000 1.156 125 V CB -0.444 31.390 31.823 0.017 0.000 0.785 125 V HN 0.452 nan 8.190 nan 0.000 0.487 126 G N -0.243 108.581 108.800 0.040 0.000 2.141 126 G HA2 -0.172 3.789 3.960 0.000 0.000 0.195 126 G HA3 -0.172 3.789 3.960 0.000 0.000 0.195 126 G C -0.110 174.817 174.900 0.045 0.000 1.012 126 G CA -0.153 44.965 45.100 0.030 0.000 0.696 126 G HN 0.757 nan 8.290 nan 0.000 0.508 127 V N 2.182 122.149 119.914 0.088 0.000 2.415 127 V HA 0.219 4.339 4.120 0.000 0.000 0.267 127 V C 0.300 176.469 176.094 0.125 0.000 1.042 127 V CA -0.366 61.988 62.300 0.090 0.000 1.000 127 V CB 1.207 33.075 31.823 0.076 0.000 1.015 127 V HN 0.297 nan 8.190 nan 0.000 0.478 128 P HA -0.076 nan 4.420 nan 0.000 0.219 128 P C -0.242 176.728 177.300 -0.550 0.000 1.150 128 P CA 1.208 64.127 63.100 -0.303 0.000 0.814 128 P CB 0.297 31.727 31.700 -0.451 0.000 0.787 129 Y N -1.094 119.308 120.300 0.170 0.000 2.545 129 Y HA 0.584 5.134 4.550 0.000 0.000 0.348 129 Y C 0.378 176.310 175.900 0.054 0.000 1.002 129 Y CA -1.095 57.104 58.100 0.164 0.000 1.039 129 Y CB 1.951 40.487 38.460 0.128 0.000 1.271 129 Y HN -0.308 nan 8.280 nan 0.000 0.467 130 I N 3.664 124.352 120.570 0.198 0.000 2.534 130 I HA 0.432 4.602 4.170 0.000 0.000 0.288 130 I C -1.089 175.016 176.117 -0.020 0.000 1.077 130 I CA -0.554 60.717 61.300 -0.048 0.000 1.051 130 I CB 2.008 39.771 38.000 -0.396 0.000 1.234 130 I HN 0.459 nan 8.210 nan 0.000 0.425 131 I N 5.856 126.393 120.570 -0.055 0.000 2.562 131 I HA 0.518 4.689 4.170 0.000 0.000 0.301 131 I C -0.563 175.479 176.117 -0.124 0.000 1.003 131 I CA -0.982 60.218 61.300 -0.167 0.000 1.127 131 I CB 2.325 40.270 38.000 -0.093 0.000 1.304 131 I HN 0.153 nan 8.210 nan 0.000 0.446 132 V N 4.988 124.806 119.914 -0.160 0.000 2.628 132 V HA 0.391 4.511 4.120 0.000 0.000 0.306 132 V C -1.004 175.082 176.094 -0.012 0.000 1.045 132 V CA -0.700 61.553 62.300 -0.080 0.000 0.905 132 V CB 1.978 33.735 31.823 -0.111 0.000 0.997 132 V HN 0.448 nan 8.190 nan 0.000 0.436 133 F N 4.692 124.589 119.950 -0.089 0.000 2.500 133 F HA 0.569 5.097 4.527 0.001 0.000 0.349 133 F C -0.439 175.323 175.800 -0.065 0.000 1.127 133 F CA -0.673 57.288 58.000 -0.065 0.000 0.998 133 F CB 1.110 40.080 39.000 -0.050 0.000 1.237 133 F HN 0.327 nan 8.300 nan 0.000 0.439 134 L N 5.904 126.990 121.223 -0.228 0.000 2.407 134 L HA 0.169 4.509 4.340 0.000 0.000 0.282 134 L C 0.038 176.841 176.870 -0.112 0.000 1.110 134 L CA -0.031 54.732 54.840 -0.129 0.000 0.863 134 L CB 0.048 42.011 42.059 -0.160 0.000 1.207 134 L HN 0.618 nan 8.230 nan 0.000 0.454 135 N N 2.880 121.631 118.700 0.085 0.000 2.476 135 N HA 0.251 4.992 4.740 0.000 0.000 0.276 135 N C -0.183 175.313 175.510 -0.023 0.000 1.204 135 N CA -0.463 52.663 53.050 0.126 0.000 0.974 135 N CB 0.830 39.425 38.487 0.181 0.000 1.204 135 N HN 0.358 nan 8.380 nan 0.000 0.543 136 K N -0.264 120.087 120.400 -0.082 0.000 3.129 136 K HA -0.197 4.123 4.320 0.000 0.000 0.273 136 K C 0.189 176.714 176.600 -0.125 0.000 1.123 136 K CA 0.374 56.590 56.287 -0.118 0.000 0.800 136 K CB -2.218 30.245 32.500 -0.062 0.000 1.238 136 K HN 0.461 nan 8.250 nan 0.000 0.492 137 C N 1.418 120.604 119.300 -0.190 0.000 2.491 137 C HA -0.056 4.404 4.460 0.000 0.000 0.277 137 C C 1.991 176.985 174.990 0.006 0.000 1.455 137 C CA 0.789 59.760 59.018 -0.079 0.000 1.758 137 C CB -0.733 26.991 27.740 -0.027 0.000 1.745 137 C HN 0.610 nan 8.230 nan 0.000 0.558 138 D N 0.048 120.365 120.400 -0.138 0.000 2.363 138 D HA -0.067 4.574 4.640 0.000 0.000 0.226 138 D C 1.577 177.913 176.300 0.061 0.000 1.020 138 D CA 0.683 54.719 54.000 0.060 0.000 0.892 138 D CB -0.148 40.588 40.800 -0.107 0.000 0.900 138 D HN 0.441 nan 8.370 nan 0.000 0.531 139 M N 0.155 119.765 119.600 0.018 0.000 2.730 139 M HA 0.125 4.606 4.480 0.000 0.000 0.258 139 M C 0.694 177.013 176.300 0.031 0.000 1.279 139 M CA 0.206 55.517 55.300 0.019 0.000 1.183 139 M CB 0.813 33.410 32.600 -0.006 0.000 1.291 139 M HN -0.188 nan 8.290 nan 0.000 0.518 140 V N 2.778 122.712 119.914 0.034 0.000 2.904 140 V HA 0.124 4.244 4.120 0.000 0.000 0.305 140 V C 0.386 176.516 176.094 0.059 0.000 1.067 140 V CA -0.154 62.167 62.300 0.036 0.000 1.044 140 V CB 1.213 33.050 31.823 0.023 0.000 1.050 140 V HN 0.475 nan 8.190 nan 0.000 0.475 141 D N -0.341 120.085 120.400 0.044 0.000 2.783 141 D HA 0.119 4.759 4.640 0.000 0.000 0.306 141 D C -0.833 175.483 176.300 0.027 0.000 1.633 141 D CA -0.276 53.750 54.000 0.044 0.000 0.796 141 D CB 0.332 41.155 40.800 0.039 0.000 1.230 141 D HN 0.571 nan 8.370 nan 0.000 0.441 142 D N 1.563 121.977 120.400 0.023 0.000 2.408 142 D HA 0.119 4.759 4.640 0.000 0.000 0.261 142 D C 1.112 177.419 176.300 0.012 0.000 1.190 142 D CA -0.437 53.572 54.000 0.014 0.000 0.910 142 D CB 1.604 42.410 40.800 0.010 0.000 1.097 142 D HN -0.194 nan 8.370 nan 0.000 0.522 143 E N 0.931 121.137 120.200 0.011 0.000 2.253 143 E HA -0.267 4.083 4.350 0.000 0.000 0.202 143 E C 1.428 178.029 176.600 0.003 0.000 1.014 143 E CA 1.089 57.493 56.400 0.007 0.000 0.823 143 E CB 0.280 29.982 29.700 0.004 0.000 0.736 143 E HN 0.432 nan 8.360 nan 0.000 0.478 144 E N 0.606 120.808 120.200 0.003 0.000 2.046 144 E HA -0.026 4.324 4.350 0.000 0.000 0.190 144 E C 2.219 178.819 176.600 -0.001 0.000 0.982 144 E CA 0.417 56.817 56.400 0.000 0.000 0.800 144 E CB -0.259 29.441 29.700 0.000 0.000 0.756 144 E HN 0.197 nan 8.360 nan 0.000 0.449 145 L N 0.147 121.370 121.223 0.001 0.000 2.013 145 L HA -0.243 4.097 4.340 0.000 0.000 0.212 145 L C 2.486 179.354 176.870 -0.003 0.000 1.073 145 L CA 1.282 56.122 54.840 -0.000 0.000 0.753 145 L CB -0.640 41.421 42.059 0.002 0.000 0.890 145 L HN 0.236 nan 8.230 nan 0.000 0.432 146 L N -0.955 120.267 121.223 -0.002 0.000 2.046 146 L HA -0.193 4.147 4.340 0.000 0.000 0.208 146 L C 2.689 179.551 176.870 -0.014 0.000 1.077 146 L CA 1.039 55.874 54.840 -0.008 0.000 0.747 146 L CB -0.713 41.344 42.059 -0.004 0.000 0.896 146 L HN 0.284 nan 8.230 nan 0.000 0.432 147 E N 0.221 120.415 120.200 -0.010 0.000 2.171 147 E HA -0.219 4.132 4.350 0.000 0.000 0.197 147 E C 2.190 178.783 176.600 -0.012 0.000 0.997 147 E CA 1.122 57.515 56.400 -0.011 0.000 0.810 147 E CB -0.087 29.608 29.700 -0.007 0.000 0.738 147 E HN 0.242 nan 8.360 nan 0.000 0.467 148 L N 0.179 121.396 121.223 -0.009 0.000 1.973 148 L HA -0.155 4.185 4.340 0.000 0.000 0.208 148 L C 2.624 179.487 176.870 -0.011 0.000 1.073 148 L CA 1.118 55.953 54.840 -0.008 0.000 0.746 148 L CB -1.463 40.593 42.059 -0.006 0.000 0.891 148 L HN -0.023 nan 8.230 nan 0.000 0.433 149 V N -0.162 119.744 119.914 -0.013 0.000 2.278 149 V HA -0.359 3.761 4.120 0.000 0.000 0.251 149 V C 2.495 178.577 176.094 -0.020 0.000 1.062 149 V CA 1.931 64.222 62.300 -0.016 0.000 1.038 149 V CB -0.735 31.076 31.823 -0.020 0.000 0.646 149 V HN 0.485 nan 8.190 nan 0.000 0.447 150 E N -0.303 119.882 120.200 -0.026 0.000 2.070 150 E HA -0.278 4.073 4.350 0.000 0.000 0.197 150 E C 2.238 178.824 176.600 -0.022 0.000 1.004 150 E CA 2.039 58.420 56.400 -0.032 0.000 0.805 150 E CB -0.264 29.413 29.700 -0.037 0.000 0.744 150 E HN 0.614 nan 8.360 nan 0.000 0.451 151 M N 0.238 119.829 119.600 -0.015 0.000 2.080 151 M HA -0.205 4.275 4.480 0.000 0.000 0.260 151 M C 2.347 178.646 176.300 -0.003 0.000 1.068 151 M CA 1.499 56.794 55.300 -0.008 0.000 1.109 151 M CB -0.381 32.216 32.600 -0.006 0.000 1.342 151 M HN 0.072 nan 8.290 nan 0.000 0.405 152 E N 0.580 120.778 120.200 -0.003 0.000 2.033 152 E HA -0.202 4.149 4.350 0.000 0.000 0.199 152 E C 1.948 178.554 176.600 0.010 0.000 1.011 152 E CA 1.910 58.312 56.400 0.003 0.000 0.815 152 E CB 0.008 29.707 29.700 -0.001 0.000 0.755 152 E HN 0.280 nan 8.360 nan 0.000 0.451 153 V N 1.223 121.139 119.914 0.002 0.000 2.332 153 V HA -0.287 3.833 4.120 0.000 0.000 0.248 153 V C 2.378 178.482 176.094 0.016 0.000 1.055 153 V CA 2.191 64.494 62.300 0.005 0.000 1.038 153 V CB -0.589 31.223 31.823 -0.018 0.000 0.651 153 V HN 0.283 nan 8.190 nan 0.000 0.450 154 R N -0.254 120.250 120.500 0.007 0.000 2.115 154 R HA -0.134 4.206 4.340 0.000 0.000 0.230 154 R C 2.249 178.573 176.300 0.039 0.000 1.111 154 R CA 1.353 57.464 56.100 0.018 0.000 0.976 154 R CB -0.289 30.013 30.300 0.004 0.000 0.870 154 R HN 0.631 nan 8.270 nan 0.000 0.445 155 E N 0.809 121.027 120.200 0.029 0.000 2.028 155 E HA -0.184 4.166 4.350 0.000 0.000 0.191 155 E C 1.955 178.582 176.600 0.044 0.000 0.988 155 E CA 0.817 57.232 56.400 0.026 0.000 0.799 155 E CB -0.142 29.565 29.700 0.012 0.000 0.755 155 E HN 0.054 nan 8.360 nan 0.000 0.447 156 L N 1.386 122.650 121.223 0.067 0.000 2.043 156 L HA -0.204 4.136 4.340 0.000 0.000 0.212 156 L C 2.042 179.052 176.870 0.233 0.000 1.075 156 L CA 1.580 56.499 54.840 0.132 0.000 0.752 156 L CB -0.606 41.525 42.059 0.120 0.000 0.891 156 L HN 0.138 nan 8.230 nan 0.000 0.432 157 L N -1.530 119.808 121.223 0.192 0.000 2.056 157 L HA -0.168 4.172 4.340 0.000 0.000 0.207 157 L C 2.436 179.487 176.870 0.301 0.000 1.078 157 L CA 1.264 56.277 54.840 0.287 0.000 0.749 157 L CB -0.593 41.577 42.059 0.186 0.000 0.901 157 L HN 0.189 nan 8.230 nan 0.000 0.433 158 S N -0.607 115.187 115.700 0.157 0.000 2.383 158 S HA -0.255 4.215 4.470 0.000 0.000 0.229 158 S C 1.898 176.504 174.600 0.009 0.000 1.030 158 S CA 1.199 59.449 58.200 0.084 0.000 1.002 158 S CB -0.249 62.976 63.200 0.043 0.000 0.829 158 S HN 0.430 nan 8.310 nan 0.000 0.467 159 Q N -0.577 119.190 119.800 -0.055 0.000 2.181 159 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 159 Q C 0.352 176.065 176.000 -0.478 0.000 0.980 159 Q CA 1.302 56.921 55.803 -0.307 0.000 0.862 159 Q CB -0.132 28.310 28.738 -0.493 0.000 0.905 159 Q HN 0.685 nan 8.270 nan 0.000 0.429 160 Y N -0.249 120.086 120.300 0.059 0.000 2.756 160 Y HA 0.129 4.680 4.550 0.001 0.000 0.300 160 Y C -0.349 175.453 175.900 -0.164 0.000 1.113 160 Y CA -0.417 57.685 58.100 0.004 0.000 1.291 160 Y CB 0.476 38.994 38.460 0.097 0.000 1.175 160 Y HN 0.043 nan 8.280 nan 0.000 0.534 161 D N -1.095 119.274 120.400 -0.052 0.000 3.090 161 D HA -0.212 4.428 4.640 0.000 0.000 0.215 161 D C -0.675 175.493 176.300 -0.220 0.000 1.140 161 D CA 0.772 54.681 54.000 -0.151 0.000 0.937 161 D CB -1.443 39.231 40.800 -0.210 0.000 1.108 161 D HN 0.231 nan 8.370 nan 0.000 0.420 162 F N 0.826 120.824 119.950 0.079 0.000 2.404 162 F HA 0.306 4.833 4.527 0.000 0.000 0.339 162 F C -1.442 174.402 175.800 0.073 0.000 1.105 162 F CA -2.245 55.800 58.000 0.075 0.000 1.087 162 F CB 0.662 39.717 39.000 0.091 0.000 1.143 162 F HN -0.291 nan 8.300 nan 0.000 0.491 163 P HA -0.001 nan 4.420 nan 0.000 0.245 163 P C 0.942 178.339 177.300 0.163 0.000 1.670 163 P CA 0.397 63.610 63.100 0.188 0.000 1.146 163 P CB -0.248 31.576 31.700 0.207 0.000 1.954 164 G N 2.181 111.064 108.800 0.138 0.000 2.532 164 G HA2 -0.253 3.708 3.960 0.000 0.000 0.222 164 G HA3 -0.253 3.708 3.960 0.000 0.000 0.222 164 G C 1.100 176.028 174.900 0.047 0.000 1.102 164 G CA 0.519 45.672 45.100 0.089 0.000 0.742 164 G HN 0.294 nan 8.290 nan 0.000 0.577 165 D N 0.608 121.040 120.400 0.053 0.000 2.197 165 D HA -0.035 4.606 4.640 0.000 0.000 0.212 165 D C 1.510 177.826 176.300 0.028 0.000 0.963 165 D CA 0.666 54.685 54.000 0.032 0.000 0.864 165 D CB -0.135 40.687 40.800 0.036 0.000 1.009 165 D HN 0.168 nan 8.370 nan 0.000 0.479 166 D N 0.586 121.024 120.400 0.064 0.000 2.349 166 D HA -0.017 4.623 4.640 0.000 0.000 0.224 166 D C 0.226 176.538 176.300 0.020 0.000 1.029 166 D CA 0.360 54.407 54.000 0.078 0.000 0.879 166 D CB -0.050 40.845 40.800 0.158 0.000 0.906 166 D HN -0.015 nan 8.370 nan 0.000 0.528 167 T N 2.951 117.487 114.554 -0.030 0.000 2.853 167 T HA 0.181 4.531 4.350 0.000 0.000 0.298 167 T C -2.358 172.117 174.700 -0.375 0.000 0.978 167 T CA -1.015 60.968 62.100 -0.195 0.000 1.152 167 T CB 1.270 70.084 68.868 -0.091 0.000 0.914 167 T HN -0.070 nan 8.240 nan 0.000 0.539 168 P HA 0.347 nan 4.420 nan 0.000 0.271 168 P C -0.681 176.255 177.300 -0.608 0.000 1.216 168 P CA -0.172 62.405 63.100 -0.873 0.000 0.771 168 P CB 0.472 31.199 31.700 -1.621 0.000 0.864 169 I N 2.643 122.941 120.570 -0.454 0.000 2.468 169 I HA 0.257 4.427 4.170 0.000 0.000 0.285 169 I C -0.551 175.426 176.117 -0.234 0.000 1.039 169 I CA -1.035 60.093 61.300 -0.286 0.000 1.074 169 I CB 2.088 39.974 38.000 -0.189 0.000 1.228 169 I HN -0.037 nan 8.210 nan 0.000 0.436 170 V N 6.562 126.335 119.914 -0.236 0.000 2.472 170 V HA 0.450 4.571 4.120 0.000 0.000 0.290 170 V C 0.182 176.005 176.094 -0.452 0.000 1.037 170 V CA -0.694 61.462 62.300 -0.240 0.000 0.908 170 V CB 1.736 33.465 31.823 -0.156 0.000 0.985 170 V HN 0.654 nan 8.190 nan 0.000 0.454 171 R N 3.120 123.442 120.500 -0.297 0.000 2.229 171 R HA 0.716 5.057 4.340 0.000 0.000 0.332 171 R C 0.198 176.360 176.300 -0.231 0.000 0.989 171 R CA -0.253 55.689 56.100 -0.263 0.000 0.842 171 R CB 1.606 31.868 30.300 -0.063 0.000 1.119 171 R HN 0.925 nan 8.270 nan 0.000 0.456 172 G N 0.104 108.621 108.800 -0.472 0.000 2.815 172 G HA2 0.414 4.374 3.960 0.000 0.000 0.305 172 G HA3 0.414 4.374 3.960 0.000 0.000 0.305 172 G C -1.419 173.194 174.900 -0.479 0.000 1.277 172 G CA -0.462 44.471 45.100 -0.277 0.000 0.795 172 G HN 0.343 nan 8.290 nan 0.000 0.528 173 S N -1.155 114.218 115.700 -0.545 0.000 2.737 173 S HA 0.546 5.016 4.470 0.000 0.000 0.269 173 S C 0.933 175.364 174.600 -0.282 0.000 1.150 173 S CA 0.694 58.515 58.200 -0.632 0.000 1.077 173 S CB 1.008 63.341 63.200 -1.446 0.000 1.075 173 S HN 1.651 nan 8.310 nan 0.000 0.476 174 A N 4.485 127.225 122.820 -0.133 0.000 1.972 174 A HA 0.049 4.370 4.320 0.000 0.000 0.219 174 A C 1.860 179.360 177.584 -0.140 0.000 1.169 174 A CA 1.404 53.345 52.037 -0.160 0.000 0.635 174 A CB -0.578 18.296 19.000 -0.209 0.000 0.810 174 A HN 0.854 nan 8.150 nan 0.000 0.446 175 L N -0.273 120.858 121.223 -0.153 0.000 1.988 175 L HA -0.098 4.242 4.340 0.000 0.000 0.207 175 L C 2.182 178.998 176.870 -0.091 0.000 1.071 175 L CA 2.066 56.839 54.840 -0.112 0.000 0.744 175 L CB -0.627 41.369 42.059 -0.106 0.000 0.893 175 L HN 0.150 nan 8.230 nan 0.000 0.433 176 K N 0.093 120.407 120.400 -0.143 0.000 2.032 176 K HA -0.122 4.198 4.320 0.000 0.000 0.209 176 K C 2.113 178.756 176.600 0.072 0.000 1.048 176 K CA 1.554 57.831 56.287 -0.016 0.000 0.927 176 K CB -1.052 31.439 32.500 -0.015 0.000 0.712 176 K HN 0.475 nan 8.250 nan 0.000 0.441 177 A N 1.363 124.210 122.820 0.045 0.000 1.917 177 A HA -0.184 4.136 4.320 0.000 0.000 0.219 177 A C 2.213 179.818 177.584 0.035 0.000 1.182 177 A CA 1.487 53.581 52.037 0.095 0.000 0.633 177 A CB -0.597 18.447 19.000 0.072 0.000 0.819 177 A HN 0.218 nan 8.150 nan 0.000 0.448 178 L N -0.030 121.186 121.223 -0.010 0.000 2.201 178 L HA -0.078 4.263 4.340 0.000 0.000 0.212 178 L C 2.024 178.893 176.870 -0.002 0.000 1.105 178 L CA 2.002 56.828 54.840 -0.022 0.000 0.775 178 L CB -0.551 41.481 42.059 -0.045 0.000 0.913 178 L HN 0.512 nan 8.230 nan 0.000 0.440 179 E N -1.241 118.968 120.200 0.014 0.000 2.427 179 E HA 0.079 4.429 4.350 0.000 0.000 0.196 179 E C 1.486 178.108 176.600 0.036 0.000 1.028 179 E CA 0.614 57.028 56.400 0.024 0.000 0.864 179 E CB -0.015 29.706 29.700 0.034 0.000 0.813 179 E HN 0.617 nan 8.360 nan 0.000 0.514 180 G N 1.691 110.520 108.800 0.049 0.000 2.253 180 G HA2 -0.228 3.732 3.960 0.000 0.000 0.209 180 G HA3 -0.228 3.732 3.960 0.000 0.000 0.209 180 G C 0.068 175.008 174.900 0.067 0.000 0.997 180 G CA -0.073 45.055 45.100 0.047 0.000 0.640 180 G HN 0.287 nan 8.290 nan 0.000 0.496 181 D N 1.720 122.181 120.400 0.103 0.000 2.455 181 D HA 0.438 5.078 4.640 0.000 0.000 0.265 181 D C 1.681 178.048 176.300 0.112 0.000 1.284 181 D CA 0.813 54.884 54.000 0.118 0.000 0.944 181 D CB 0.679 41.609 40.800 0.218 0.000 1.121 181 D HN 0.586 nan 8.370 nan 0.000 0.525 182 A N 4.277 127.126 122.820 0.049 0.000 2.070 182 A HA -0.214 4.106 4.320 0.000 0.000 0.220 182 A C 1.899 179.487 177.584 0.006 0.000 1.159 182 A CA 1.629 53.685 52.037 0.032 0.000 0.656 182 A CB -0.427 18.577 19.000 0.007 0.000 0.800 182 A HN 0.774 nan 8.150 nan 0.000 0.453 183 E N -1.735 118.426 120.200 -0.064 0.000 2.150 183 E HA -0.224 4.126 4.350 0.000 0.000 0.193 183 E C 1.741 178.242 176.600 -0.165 0.000 0.985 183 E CA 1.093 57.377 56.400 -0.193 0.000 0.814 183 E CB -0.415 29.057 29.700 -0.380 0.000 0.752 183 E HN 0.847 nan 8.360 nan 0.000 0.466 184 W N 1.449 122.756 121.300 0.012 0.000 2.576 184 W HA 0.138 4.798 4.660 0.000 0.000 0.275 184 W C 2.098 178.638 176.519 0.036 0.000 1.241 184 W CA 0.037 57.398 57.345 0.027 0.000 1.328 184 W CB 0.431 29.909 29.460 0.031 0.000 1.092 184 W HN 0.042 nan 8.180 nan 0.000 0.586 185 E N 0.614 120.964 120.200 0.251 0.000 2.204 185 E HA -0.209 4.141 4.350 0.000 0.000 0.195 185 E C 2.263 178.935 176.600 0.120 0.000 0.990 185 E CA 1.103 57.590 56.400 0.145 0.000 0.821 185 E CB -0.306 29.444 29.700 0.083 0.000 0.750 185 E HN 0.244 nan 8.360 nan 0.000 0.477 186 A N 2.078 124.963 122.820 0.108 0.000 1.908 186 A HA -0.233 4.088 4.320 0.000 0.000 0.218 186 A C 1.969 179.615 177.584 0.103 0.000 1.181 186 A CA 1.409 53.487 52.037 0.069 0.000 0.627 186 A CB -0.218 18.798 19.000 0.026 0.000 0.818 186 A HN -0.003 nan 8.150 nan 0.000 0.445 187 K N -0.154 120.356 120.400 0.184 0.000 2.147 187 K HA -0.055 4.265 4.320 0.000 0.000 0.205 187 K C 1.778 178.521 176.600 0.238 0.000 1.049 187 K CA 0.879 57.292 56.287 0.210 0.000 0.936 187 K CB -0.663 32.017 32.500 0.300 0.000 0.722 187 K HN 0.469 nan 8.250 nan 0.000 0.446 188 I N 1.413 122.117 120.570 0.222 0.000 2.226 188 I HA -0.209 3.961 4.170 0.000 0.000 0.245 188 I C 2.337 178.500 176.117 0.077 0.000 1.100 188 I CA 1.123 62.513 61.300 0.150 0.000 1.374 188 I CB -1.118 36.910 38.000 0.047 0.000 1.057 188 I HN 0.056 nan 8.210 nan 0.000 0.413 189 L N 0.096 121.350 121.223 0.052 0.000 2.131 189 L HA -0.190 4.150 4.340 0.000 0.000 0.210 189 L C 2.524 179.392 176.870 -0.003 0.000 1.092 189 L CA 1.133 55.981 54.840 0.013 0.000 0.759 189 L CB -0.495 41.567 42.059 0.004 0.000 0.903 189 L HN 0.330 nan 8.230 nan 0.000 0.435 190 E N 0.446 120.659 120.200 0.023 0.000 2.072 190 E HA -0.257 4.093 4.350 0.000 0.000 0.191 190 E C 2.202 178.809 176.600 0.011 0.000 0.985 190 E CA 0.996 57.375 56.400 -0.034 0.000 0.801 190 E CB 0.043 29.770 29.700 0.044 0.000 0.750 190 E HN 0.280 nan 8.360 nan 0.000 0.452 191 L N 1.004 122.335 121.223 0.179 0.000 2.012 191 L HA -0.129 4.211 4.340 0.000 0.000 0.210 191 L C 2.261 179.220 176.870 0.149 0.000 1.073 191 L CA 2.308 57.316 54.840 0.281 0.000 0.748 191 L CB -0.822 41.415 42.059 0.298 0.000 0.891 191 L HN 0.120 nan 8.230 nan 0.000 0.431 192 A N -0.480 122.364 122.820 0.041 0.000 1.940 192 A HA -0.106 4.214 4.320 0.000 0.000 0.219 192 A C 2.348 179.937 177.584 0.008 0.000 1.176 192 A CA 1.619 53.652 52.037 -0.005 0.000 0.631 192 A CB -1.631 17.357 19.000 -0.019 0.000 0.814 192 A HN 0.564 nan 8.150 nan 0.000 0.446 193 G N -1.315 107.444 108.800 -0.068 0.000 2.418 193 G HA2 -0.160 3.801 3.960 0.000 0.000 0.217 193 G HA3 -0.160 3.801 3.960 0.000 0.000 0.217 193 G C 1.290 176.103 174.900 -0.144 0.000 1.158 193 G CA 1.108 46.114 45.100 -0.157 0.000 0.771 193 G HN 0.420 nan 8.290 nan 0.000 0.545 194 F N 0.633 120.610 119.950 0.046 0.000 2.259 194 F HA 0.167 4.694 4.527 0.000 0.000 0.298 194 F C 2.593 178.452 175.800 0.098 0.000 1.088 194 F CA 0.331 58.365 58.000 0.057 0.000 1.358 194 F CB -0.430 38.568 39.000 -0.004 0.000 1.040 194 F HN 0.023 nan 8.300 nan 0.000 0.505 195 L N -0.444 120.914 121.223 0.225 0.000 2.046 195 L HA -0.237 4.104 4.340 0.000 0.000 0.208 195 L C 2.104 179.122 176.870 0.246 0.000 1.077 195 L CA 1.333 56.266 54.840 0.155 0.000 0.747 195 L CB -0.623 41.363 42.059 -0.121 0.000 0.896 195 L HN 0.037 nan 8.230 nan 0.000 0.432 196 D N -0.642 119.894 120.400 0.226 0.000 2.144 196 D HA -0.124 4.516 4.640 0.000 0.000 0.200 196 D C 2.368 178.754 176.300 0.142 0.000 0.978 196 D CA 1.735 55.864 54.000 0.215 0.000 0.833 196 D CB 0.060 40.953 40.800 0.155 0.000 0.961 196 D HN 0.372 nan 8.370 nan 0.000 0.470 197 S N -0.956 114.829 115.700 0.142 0.000 2.427 197 S HA -0.074 4.396 4.470 0.000 0.000 0.224 197 S C 2.119 176.814 174.600 0.158 0.000 1.047 197 S CA -0.032 58.245 58.200 0.130 0.000 0.953 197 S CB -0.612 62.661 63.200 0.121 0.000 0.824 197 S HN 0.201 nan 8.310 nan 0.000 0.502 198 Y N 2.395 122.750 120.300 0.091 0.000 2.220 198 Y HA 0.352 4.902 4.550 0.000 0.000 0.291 198 Y C 0.648 176.426 175.900 -0.203 0.000 1.129 198 Y CA 0.234 58.339 58.100 0.007 0.000 1.161 198 Y CB -0.187 38.322 38.460 0.083 0.000 0.997 198 Y HN 0.172 nan 8.280 nan 0.000 0.522 199 I N 4.518 125.031 120.570 -0.095 0.000 2.379 199 I HA 0.147 4.317 4.170 0.000 0.000 0.290 199 I C -2.091 173.880 176.117 -0.242 0.000 1.063 199 I CA -1.931 59.179 61.300 -0.316 0.000 1.351 199 I CB 0.591 38.595 38.000 0.006 0.000 1.410 199 I HN 0.072 nan 8.210 nan 0.000 0.505 200 P HA 0.051 nan 4.420 nan 0.000 0.274 200 P C -0.389 176.880 177.300 -0.053 0.000 1.231 200 P CA -0.446 62.558 63.100 -0.161 0.000 0.790 200 P CB 0.710 32.320 31.700 -0.150 0.000 0.951 201 E N 2.996 123.183 120.200 -0.021 0.000 2.558 201 E HA 0.020 4.370 4.350 0.000 0.000 0.255 201 E C -1.403 175.206 176.600 0.016 0.000 0.968 201 E CA -1.132 55.266 56.400 -0.003 0.000 0.939 201 E CB -0.019 29.677 29.700 -0.006 0.000 0.921 201 E HN 0.325 nan 8.360 nan 0.000 0.477 202 P HA 0.030 nan 4.420 nan 0.000 0.274 202 P C -0.833 176.487 177.300 0.032 0.000 1.237 202 P CA -0.166 62.960 63.100 0.044 0.000 0.793 202 P CB 0.782 32.511 31.700 0.048 0.000 0.977 203 E N 1.387 121.609 120.200 0.037 0.000 2.259 203 E HA 0.141 4.491 4.350 0.000 0.000 0.281 203 E C -0.101 176.515 176.600 0.026 0.000 1.027 203 E CA -0.585 55.832 56.400 0.030 0.000 0.838 203 E CB 0.651 30.370 29.700 0.032 0.000 1.066 203 E HN 0.252 nan 8.360 nan 0.000 0.401 204 R N 2.218 122.731 120.500 0.023 0.000 2.641 204 R HA 0.120 4.460 4.340 0.000 0.000 0.269 204 R C 1.036 177.351 176.300 0.025 0.000 1.074 204 R CA 0.519 56.632 56.100 0.022 0.000 1.133 204 R CB 0.742 31.053 30.300 0.019 0.000 1.029 204 R HN 0.755 nan 8.270 nan 0.000 0.488 205 A N 4.164 126.999 122.820 0.024 0.000 1.892 205 A HA -0.204 4.116 4.320 0.000 0.000 0.218 205 A C 1.912 179.516 177.584 0.034 0.000 1.188 205 A CA 1.884 53.936 52.037 0.026 0.000 0.631 205 A CB -0.843 18.171 19.000 0.024 0.000 0.822 205 A HN 0.818 nan 8.150 nan 0.000 0.447 206 I N -2.039 118.552 120.570 0.036 0.000 2.567 206 I HA -0.158 4.013 4.170 0.000 0.000 0.257 206 I C 0.772 176.916 176.117 0.045 0.000 1.184 206 I CA 1.587 62.914 61.300 0.045 0.000 1.451 206 I CB -0.704 37.319 38.000 0.037 0.000 1.089 206 I HN 0.130 nan 8.210 nan 0.000 0.441 207 D N 1.751 122.173 120.400 0.036 0.000 2.349 207 D HA 0.071 4.711 4.640 0.000 0.000 0.215 207 D C 0.657 176.980 176.300 0.039 0.000 1.016 207 D CA 0.471 54.491 54.000 0.035 0.000 0.870 207 D CB 0.256 41.072 40.800 0.027 0.000 0.917 207 D HN 0.494 nan 8.370 nan 0.000 0.524 208 K N 1.285 121.709 120.400 0.041 0.000 2.107 208 K HA 0.315 4.635 4.320 0.000 0.000 0.251 208 K C -2.484 174.151 176.600 0.057 0.000 1.012 208 K CA -1.604 54.706 56.287 0.040 0.000 0.920 208 K CB 0.238 32.755 32.500 0.029 0.000 1.033 208 K HN -0.194 nan 8.250 nan 0.000 0.478 209 P HA -0.061 nan 4.420 nan 0.000 0.269 209 P C -0.691 176.674 177.300 0.109 0.000 1.209 209 P CA -0.167 62.985 63.100 0.085 0.000 0.776 209 P CB 0.273 32.009 31.700 0.061 0.000 0.876 210 F N 4.296 124.252 119.950 0.010 0.000 2.608 210 F HA 0.231 4.758 4.527 0.000 0.000 0.380 210 F C -0.498 175.308 175.800 0.010 0.000 1.083 210 F CA 0.486 58.492 58.000 0.010 0.000 1.266 210 F CB -0.005 39.001 39.000 0.010 0.000 1.076 210 F HN 0.071 nan 8.300 nan 0.000 0.574 211 L N 8.953 129.661 121.223 -0.858 0.000 2.505 211 L HA 0.526 4.867 4.340 0.000 0.000 0.266 211 L C -2.248 174.157 176.870 -0.774 0.000 0.954 211 L CA -0.843 53.571 54.840 -0.710 0.000 0.852 211 L CB 1.694 43.578 42.059 -0.291 0.000 1.282 211 L HN 0.781 nan 8.230 nan 0.000 0.403 212 L N 7.393 128.207 121.223 -0.680 0.000 2.446 212 L HA 0.662 5.002 4.340 0.000 0.000 0.268 212 L C -2.637 174.139 176.870 -0.157 0.000 0.975 212 L CA -1.059 53.574 54.840 -0.346 0.000 0.848 212 L CB 2.308 44.233 42.059 -0.224 0.000 1.225 212 L HN 0.361 nan 8.230 nan 0.000 0.410 213 P HA 0.287 nan 4.420 nan 0.000 0.282 213 P C -0.543 176.744 177.300 -0.021 0.000 1.274 213 P CA -0.142 62.927 63.100 -0.053 0.000 0.770 213 P CB 0.452 32.130 31.700 -0.036 0.000 0.867 214 I N 0.090 120.650 120.570 -0.017 0.000 2.581 214 I HA 0.139 4.309 4.170 0.000 0.000 0.285 214 I C 0.752 176.868 176.117 -0.001 0.000 1.129 214 I CA 0.442 61.741 61.300 -0.001 0.000 1.397 214 I CB 0.439 38.433 38.000 -0.010 0.000 1.399 214 I HN 0.326 nan 8.210 nan 0.000 0.537 215 E N 2.491 122.699 120.200 0.013 0.000 2.364 215 E HA 0.107 4.457 4.350 0.000 0.000 0.196 215 E C -0.383 176.210 176.600 -0.011 0.000 0.990 215 E CA 0.324 56.733 56.400 0.015 0.000 0.886 215 E CB 0.484 30.206 29.700 0.038 0.000 0.866 215 E HN 0.850 nan 8.360 nan 0.000 0.493 216 D N -1.637 118.743 120.400 -0.035 0.000 2.671 216 D HA 0.273 4.914 4.640 0.000 0.000 0.273 216 D C -1.794 174.388 176.300 -0.198 0.000 1.264 216 D CA -0.518 53.395 54.000 -0.146 0.000 0.788 216 D CB 2.088 42.794 40.800 -0.156 0.000 1.324 216 D HN -0.214 nan 8.370 nan 0.000 0.424 217 V N 1.125 120.793 119.914 -0.411 0.000 2.841 217 V HA 0.748 4.869 4.120 0.000 0.000 0.310 217 V C -0.948 174.780 176.094 -0.610 0.000 1.090 217 V CA -0.696 61.414 62.300 -0.316 0.000 0.930 217 V CB 1.697 33.418 31.823 -0.169 0.000 1.014 217 V HN 0.473 nan 8.190 nan 0.000 0.425 218 F N 0.392 120.342 119.950 0.000 0.000 2.626 218 F HA 0.690 5.218 4.527 0.000 0.000 0.311 218 F C 0.247 176.045 175.800 -0.003 0.000 1.088 218 F CA -0.649 57.349 58.000 -0.004 0.000 0.949 218 F CB 2.526 41.520 39.000 -0.009 0.000 1.322 218 F HN 0.342 nan 8.300 nan 0.000 0.461 219 S N 2.543 118.372 115.700 0.214 0.000 2.733 219 S HA 0.613 5.084 4.470 0.000 0.000 0.307 219 S C -1.089 173.569 174.600 0.096 0.000 1.127 219 S CA -0.444 57.824 58.200 0.113 0.000 1.097 219 S CB 0.266 63.506 63.200 0.067 0.000 1.003 219 S HN 0.275 nan 8.310 nan 0.000 0.477 220 I N 2.597 123.207 120.570 0.067 0.000 2.353 220 I HA 0.311 4.481 4.170 0.000 0.000 0.293 220 I C 1.057 177.186 176.117 0.020 0.000 0.992 220 I CA -0.558 60.759 61.300 0.029 0.000 1.268 220 I CB 1.345 39.346 38.000 0.003 0.000 1.387 220 I HN 0.438 nan 8.210 nan 0.000 0.478 221 S N 4.252 119.959 115.700 0.012 0.000 2.784 221 S HA 0.145 4.615 4.470 0.000 0.000 0.322 221 S C 1.374 175.978 174.600 0.007 0.000 1.234 221 S CA 1.172 59.377 58.200 0.009 0.000 1.064 221 S CB -0.190 63.012 63.200 0.005 0.000 0.787 221 S HN 1.090 nan 8.310 nan 0.000 0.506 222 G N 4.498 113.303 108.800 0.009 0.000 2.270 222 G HA2 -0.355 3.605 3.960 0.000 0.000 0.268 222 G HA3 -0.355 3.605 3.960 0.000 0.000 0.268 222 G C 0.993 175.897 174.900 0.007 0.000 0.982 222 G CA 0.983 46.087 45.100 0.007 0.000 0.628 222 G HN 0.678 nan 8.290 nan 0.000 0.544 223 R N -0.098 120.408 120.500 0.009 0.000 2.146 223 R HA 0.477 4.817 4.340 0.000 0.000 0.206 223 R C 1.602 177.911 176.300 0.014 0.000 1.049 223 R CA 1.136 57.242 56.100 0.010 0.000 1.029 223 R CB 0.265 30.570 30.300 0.009 0.000 0.949 223 R HN 1.279 nan 8.270 nan 0.000 0.471 224 G N -0.378 108.434 108.800 0.020 0.000 2.250 224 G HA2 -0.145 3.816 3.960 0.000 0.000 0.252 224 G HA3 -0.145 3.816 3.960 0.000 0.000 0.252 224 G C -1.095 173.827 174.900 0.037 0.000 1.325 224 G CA -0.808 44.306 45.100 0.024 0.000 1.091 224 G HN 0.039 nan 8.290 nan 0.000 0.476 225 T N 0.547 115.124 114.554 0.038 0.000 2.799 225 T HA 0.593 4.943 4.350 0.000 0.000 0.286 225 T C -0.052 174.686 174.700 0.064 0.000 0.973 225 T CA -0.321 61.810 62.100 0.050 0.000 1.035 225 T CB 1.735 70.623 68.868 0.033 0.000 0.932 225 T HN 1.075 nan 8.240 nan 0.000 0.469 226 V N 3.892 123.867 119.914 0.102 0.000 2.409 226 V HA 0.525 4.645 4.120 0.000 0.000 0.291 226 V C 0.209 176.385 176.094 0.138 0.000 1.020 226 V CA -1.034 61.339 62.300 0.122 0.000 0.848 226 V CB 1.220 33.136 31.823 0.155 0.000 0.990 226 V HN 0.837 nan 8.190 nan 0.000 0.430 227 V N 2.045 122.021 119.914 0.103 0.000 2.472 227 V HA 0.921 5.041 4.120 0.000 0.000 0.290 227 V C 0.232 176.393 176.094 0.112 0.000 1.037 227 V CA -0.160 62.192 62.300 0.085 0.000 0.908 227 V CB 1.387 33.247 31.823 0.061 0.000 0.985 227 V HN 0.955 nan 8.190 nan 0.000 0.454 228 T N 1.054 115.676 114.554 0.113 0.000 2.950 228 T HA 0.996 5.346 4.350 0.000 0.000 0.288 228 T C 0.172 174.925 174.700 0.087 0.000 1.035 228 T CA -0.163 62.011 62.100 0.123 0.000 1.028 228 T CB 1.527 70.503 68.868 0.179 0.000 1.109 228 T HN 2.246 nan 8.240 nan 0.000 0.514 229 G N 0.354 109.205 108.800 0.086 0.000 2.337 229 G HA2 0.360 4.320 3.960 0.000 0.000 0.298 229 G HA3 0.360 4.320 3.960 0.000 0.000 0.298 229 G C -1.625 173.314 174.900 0.066 0.000 1.335 229 G CA -1.136 44.002 45.100 0.065 0.000 0.875 229 G HN 0.854 nan 8.290 nan 0.000 0.579 230 R N 0.393 120.923 120.500 0.049 0.000 2.265 230 R HA 0.557 4.897 4.340 0.000 0.000 0.319 230 R C -0.263 176.058 176.300 0.034 0.000 1.006 230 R CA -0.512 55.617 56.100 0.048 0.000 0.880 230 R CB 1.215 31.538 30.300 0.038 0.000 1.077 230 R HN 0.378 nan 8.270 nan 0.000 0.454 231 V N 5.331 125.281 119.914 0.060 0.000 2.450 231 V HA -0.054 4.066 4.120 0.000 0.000 0.281 231 V C 1.579 177.676 176.094 0.005 0.000 1.019 231 V CA 0.515 62.844 62.300 0.049 0.000 1.062 231 V CB 0.929 32.842 31.823 0.150 0.000 0.979 231 V HN 0.950 nan 8.190 nan 0.000 0.477 232 E N 4.740 124.905 120.200 -0.058 0.000 2.107 232 E HA -0.033 4.317 4.350 0.000 0.000 0.191 232 E C 0.842 177.426 176.600 -0.026 0.000 0.982 232 E CA 0.702 57.077 56.400 -0.043 0.000 0.809 232 E CB 0.380 30.039 29.700 -0.069 0.000 0.756 232 E HN 0.803 nan 8.360 nan 0.000 0.459 233 R N -2.156 118.320 120.500 -0.041 0.000 2.690 233 R HA 0.488 4.828 4.340 0.000 0.000 0.269 233 R C -0.039 176.296 176.300 0.058 0.000 1.037 233 R CA -0.303 55.800 56.100 0.005 0.000 0.877 233 R CB 0.890 31.186 30.300 -0.008 0.000 1.255 233 R HN 0.111 nan 8.270 nan 0.000 0.467 234 G N 0.909 109.767 108.800 0.097 0.000 2.632 234 G HA2 -0.088 3.872 3.960 0.000 0.000 0.224 234 G HA3 -0.088 3.872 3.960 0.000 0.000 0.224 234 G C -0.914 174.108 174.900 0.203 0.000 1.341 234 G CA -0.172 45.023 45.100 0.158 0.000 0.880 234 G HN 0.702 nan 8.290 nan 0.000 0.566 235 I N -0.544 120.152 120.570 0.210 0.000 2.722 235 I HA 0.618 4.788 4.170 0.000 0.000 0.295 235 I C -0.825 175.254 176.117 -0.062 0.000 1.161 235 I CA -0.828 60.537 61.300 0.109 0.000 1.032 235 I CB 2.101 40.126 38.000 0.041 0.000 1.244 235 I HN 0.668 nan 8.210 nan 0.000 0.421 236 I N 5.364 125.803 120.570 -0.219 0.000 2.418 236 I HA 0.455 4.625 4.170 0.000 0.000 0.287 236 I C -0.962 175.005 176.117 -0.249 0.000 1.008 236 I CA -0.369 60.618 61.300 -0.522 0.000 1.104 236 I CB 1.125 38.496 38.000 -1.048 0.000 1.264 236 I HN 0.425 nan 8.210 nan 0.000 0.438 237 K N 5.567 125.845 120.400 -0.204 0.000 2.207 237 K HA 0.620 4.940 4.320 0.000 0.000 0.255 237 K C -0.982 175.554 176.600 -0.107 0.000 0.941 237 K CA -0.923 55.294 56.287 -0.116 0.000 0.825 237 K CB 2.052 34.505 32.500 -0.078 0.000 1.119 237 K HN 0.395 nan 8.250 nan 0.000 0.430 238 V N 2.486 122.356 119.914 -0.072 0.000 2.644 238 V HA 0.036 4.156 4.120 0.000 0.000 0.305 238 V C 1.423 177.486 176.094 -0.051 0.000 1.053 238 V CA 1.767 64.034 62.300 -0.056 0.000 1.186 238 V CB 0.170 31.973 31.823 -0.034 0.000 0.895 238 V HN 1.177 nan 8.190 nan 0.000 0.490 239 G N 3.290 112.061 108.800 -0.048 0.000 2.279 239 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 239 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 239 G C 0.196 175.068 174.900 -0.046 0.000 1.015 239 G CA 0.183 45.260 45.100 -0.039 0.000 0.621 239 G HN 0.685 nan 8.290 nan 0.000 0.506 240 E N 1.304 121.463 120.200 -0.069 0.000 2.415 240 E HA 0.413 4.763 4.350 0.000 0.000 0.262 240 E C 0.137 176.700 176.600 -0.063 0.000 1.038 240 E CA 0.069 56.425 56.400 -0.075 0.000 0.921 240 E CB 0.316 29.943 29.700 -0.123 0.000 0.950 240 E HN 0.533 nan 8.360 nan 0.000 0.438 241 E N 1.108 121.285 120.200 -0.039 0.000 2.301 241 E HA 0.294 4.644 4.350 0.000 0.000 0.275 241 E C -0.735 175.863 176.600 -0.004 0.000 1.030 241 E CA -0.559 55.830 56.400 -0.017 0.000 0.852 241 E CB 1.425 31.123 29.700 -0.005 0.000 1.060 241 E HN 0.277 nan 8.360 nan 0.000 0.401 242 V N -1.013 118.913 119.914 0.019 0.000 3.102 242 V HA 0.580 4.701 4.120 0.000 0.000 0.312 242 V C -0.642 175.493 176.094 0.069 0.000 1.135 242 V CA -0.944 61.399 62.300 0.072 0.000 1.022 242 V CB 2.078 33.967 31.823 0.111 0.000 1.056 242 V HN 0.609 nan 8.190 nan 0.000 0.436 243 E N 1.631 121.884 120.200 0.088 0.000 2.227 243 E HA 0.589 4.939 4.350 0.000 0.000 0.268 243 E C -1.358 175.273 176.600 0.051 0.000 0.907 243 E CA -0.923 55.509 56.400 0.053 0.000 0.786 243 E CB 2.561 32.284 29.700 0.038 0.000 1.191 243 E HN 0.594 nan 8.360 nan 0.000 0.411 244 I N 3.110 123.696 120.570 0.026 0.000 2.330 244 I HA 0.225 4.395 4.170 0.000 0.000 0.286 244 I C -0.138 175.975 176.117 -0.007 0.000 1.025 244 I CA -0.548 60.760 61.300 0.013 0.000 1.197 244 I CB 0.865 38.869 38.000 0.006 0.000 1.358 244 I HN 0.231 nan 8.210 nan 0.000 0.467 245 V N 5.754 125.659 119.914 -0.016 0.000 2.715 245 V HA 1.037 5.157 4.120 0.000 0.000 0.310 245 V C -0.036 176.032 176.094 -0.044 0.000 1.054 245 V CA 0.179 62.461 62.300 -0.030 0.000 0.928 245 V CB 1.661 33.468 31.823 -0.027 0.000 1.007 245 V HN 1.042 nan 8.190 nan 0.000 0.437 246 G N 4.394 113.164 108.800 -0.051 0.000 2.576 246 G HA2 0.282 4.243 3.960 0.000 0.000 0.686 246 G HA3 0.282 4.243 3.960 0.000 0.000 0.686 246 G C -0.342 174.521 174.900 -0.063 0.000 1.242 246 G CA -0.350 44.713 45.100 -0.061 0.000 0.819 246 G HN 1.743 nan 8.290 nan 0.000 0.655 247 I N -1.641 118.891 120.570 -0.064 0.000 4.853 247 I HA -0.314 3.856 4.170 0.000 0.000 0.040 247 I C 1.762 177.819 176.117 -0.100 0.000 0.633 247 I CA 2.668 63.906 61.300 -0.104 0.000 0.423 247 I CB -2.100 35.817 38.000 -0.138 0.000 0.450 247 I HN 1.077 nan 8.210 nan 0.000 0.152 248 K N 2.561 122.908 120.400 -0.088 0.000 2.952 248 K HA 0.258 4.578 4.320 0.000 0.000 0.323 248 K C 0.362 176.933 176.600 -0.049 0.000 1.003 248 K CA 0.324 56.570 56.287 -0.068 0.000 1.156 248 K CB 0.086 32.549 32.500 -0.061 0.000 1.339 248 K HN 0.307 nan 8.250 nan 0.000 0.516 249 E N 0.878 121.054 120.200 -0.040 0.000 2.249 249 E HA 0.127 4.478 4.350 0.000 0.000 0.280 249 E C -0.816 175.765 176.600 -0.031 0.000 1.016 249 E CA -0.257 56.123 56.400 -0.035 0.000 0.830 249 E CB 0.927 30.610 29.700 -0.029 0.000 1.081 249 E HN 0.686 nan 8.360 nan 0.000 0.395 250 T N 1.573 116.108 114.554 -0.031 0.000 2.822 250 T HA -0.045 4.305 4.350 0.000 0.000 0.288 250 T C 0.300 174.990 174.700 -0.016 0.000 0.991 250 T CA -0.082 62.003 62.100 -0.024 0.000 1.176 250 T CB 0.775 69.628 68.868 -0.024 0.000 0.951 250 T HN 0.265 nan 8.240 nan 0.000 0.526 251 Q N 1.760 121.553 119.800 -0.011 0.000 2.306 251 Q HA 0.407 4.747 4.340 0.000 0.000 0.265 251 Q C -0.724 175.278 176.000 0.003 0.000 1.022 251 Q CA -0.836 54.963 55.803 -0.006 0.000 0.853 251 Q CB 2.197 30.930 28.738 -0.007 0.000 1.327 251 Q HN 0.849 nan 8.270 nan 0.000 0.449 252 K N 0.682 121.084 120.400 0.004 0.000 2.221 252 K HA 0.604 4.924 4.320 0.000 0.000 0.243 252 K C -1.136 175.470 176.600 0.010 0.000 0.968 252 K CA -0.318 55.975 56.287 0.010 0.000 0.846 252 K CB 1.727 34.231 32.500 0.007 0.000 1.141 252 K HN 0.589 nan 8.250 nan 0.000 0.434 253 S N 0.297 116.005 115.700 0.014 0.000 2.703 253 S HA 0.484 4.954 4.470 0.000 0.000 0.273 253 S C -1.710 172.894 174.600 0.006 0.000 1.178 253 S CA -0.647 57.559 58.200 0.010 0.000 0.838 253 S CB 1.764 64.973 63.200 0.015 0.000 1.178 253 S HN 0.577 nan 8.310 nan 0.000 0.494 254 T N 1.255 115.810 114.554 0.001 0.000 2.861 254 T HA 0.431 4.781 4.350 0.000 0.000 0.287 254 T C -0.632 174.061 174.700 -0.013 0.000 1.003 254 T CA -0.304 61.790 62.100 -0.009 0.000 0.977 254 T CB 1.028 69.890 68.868 -0.010 0.000 0.996 254 T HN 0.774 nan 8.240 nan 0.000 0.448 255 C N 4.352 123.633 119.300 -0.032 0.000 2.555 255 C HA 0.420 4.881 4.460 0.000 0.000 0.385 255 C C 1.889 176.862 174.990 -0.030 0.000 1.296 255 C CA 0.018 59.013 59.018 -0.038 0.000 1.757 255 C CB -1.439 26.250 27.740 -0.085 0.000 2.445 255 C HN 1.041 nan 8.230 nan 0.000 0.571 256 T N 2.210 116.754 114.554 -0.015 0.000 3.145 256 T HA 0.520 4.870 4.350 0.000 0.000 0.255 256 T C 0.510 175.204 174.700 -0.010 0.000 1.039 256 T CA 0.369 62.462 62.100 -0.011 0.000 0.928 256 T CB -0.065 68.800 68.868 -0.004 0.000 1.029 256 T HN 1.543 nan 8.240 nan 0.000 0.554 257 G N -0.052 108.740 108.800 -0.013 0.000 2.358 257 G HA2 0.448 4.409 3.960 0.000 0.000 0.301 257 G HA3 0.448 4.409 3.960 0.000 0.000 0.301 257 G C -2.126 172.771 174.900 -0.004 0.000 1.539 257 G CA -0.621 44.475 45.100 -0.008 0.000 0.893 257 G HN 0.353 nan 8.290 nan 0.000 0.636 258 V N 1.141 121.055 119.914 0.000 0.000 2.524 258 V HA 0.681 4.801 4.120 0.000 0.000 0.297 258 V C -0.391 175.715 176.094 0.021 0.000 1.035 258 V CA -0.536 61.770 62.300 0.011 0.000 0.867 258 V CB 1.447 33.271 31.823 0.001 0.000 1.004 258 V HN 1.243 nan 8.190 nan 0.000 0.426 259 E N 4.849 125.068 120.200 0.032 0.000 2.299 259 E HA 0.826 5.176 4.350 0.000 0.000 0.265 259 E C -0.778 175.854 176.600 0.052 0.000 0.911 259 E CA -1.001 55.420 56.400 0.036 0.000 0.789 259 E CB 2.541 32.256 29.700 0.025 0.000 1.246 259 E HN 0.546 nan 8.360 nan 0.000 0.427 260 M N 3.732 123.375 119.600 0.072 0.000 2.210 260 M HA 0.353 4.834 4.480 0.000 0.000 0.235 260 M C -1.534 174.888 176.300 0.202 0.000 0.974 260 M CA -0.623 54.741 55.300 0.108 0.000 1.043 260 M CB 0.473 33.129 32.600 0.093 0.000 2.331 260 M HN 0.752 nan 8.290 nan 0.000 0.452 261 F N 4.002 123.943 119.950 -0.015 0.000 2.905 261 F HA -0.297 4.230 4.527 0.000 0.000 0.311 261 F C 0.608 176.395 175.800 -0.022 0.000 1.005 261 F CA 1.550 59.537 58.000 -0.022 0.000 1.029 261 F CB -0.862 38.130 39.000 -0.014 0.000 1.151 261 F HN 0.981 nan 8.300 nan 0.000 0.805 262 R N -0.189 120.397 120.500 0.144 0.000 3.986 262 R HA -0.299 4.041 4.340 0.000 0.000 0.379 262 R C 0.564 176.916 176.300 0.087 0.000 0.669 262 R CA 2.275 58.433 56.100 0.097 0.000 1.661 262 R CB -1.220 29.147 30.300 0.112 0.000 2.089 262 R HN 0.553 nan 8.270 nan 0.000 0.432 263 K N 1.072 121.537 120.400 0.109 0.000 2.395 263 K HA 0.078 4.398 4.320 0.000 0.000 0.283 263 K C -0.193 176.435 176.600 0.046 0.000 1.068 263 K CA 0.179 56.501 56.287 0.059 0.000 1.039 263 K CB 0.095 32.621 32.500 0.042 0.000 0.924 263 K HN 0.164 nan 8.250 nan 0.000 0.468 264 L N 5.403 126.644 121.223 0.030 0.000 2.397 264 L HA 0.287 4.627 4.340 0.000 0.000 0.271 264 L C -0.863 176.017 176.870 0.017 0.000 1.148 264 L CA 0.385 55.238 54.840 0.022 0.000 0.825 264 L CB 0.376 42.444 42.059 0.014 0.000 1.117 264 L HN 0.554 nan 8.230 nan 0.000 0.456 265 L N 3.222 124.454 121.223 0.015 0.000 2.303 265 L HA 0.439 4.780 4.340 0.000 0.000 0.266 265 L C 0.461 177.331 176.870 0.000 0.000 1.011 265 L CA -0.798 54.048 54.840 0.010 0.000 0.818 265 L CB 1.903 43.972 42.059 0.016 0.000 1.326 265 L HN 0.695 nan 8.230 nan 0.000 0.435 266 D N -0.434 119.964 120.400 -0.004 0.000 2.216 266 D HA -0.032 4.608 4.640 0.000 0.000 0.208 266 D C 0.289 176.575 176.300 -0.023 0.000 0.960 266 D CA 0.573 54.565 54.000 -0.013 0.000 0.861 266 D CB 0.550 41.343 40.800 -0.011 0.000 0.985 266 D HN 0.572 nan 8.370 nan 0.000 0.493 267 E N 0.123 120.312 120.200 -0.018 0.000 2.433 267 E HA 0.506 4.856 4.350 0.000 0.000 0.278 267 E C -1.094 175.501 176.600 -0.008 0.000 0.976 267 E CA -1.036 55.346 56.400 -0.029 0.000 0.793 267 E CB 1.871 31.552 29.700 -0.031 0.000 1.311 267 E HN -0.002 nan 8.360 nan 0.000 0.460 268 G N 1.495 110.289 108.800 -0.010 0.000 2.416 268 G HA2 0.525 4.485 3.960 0.000 0.000 0.324 268 G HA3 0.525 4.485 3.960 0.000 0.000 0.324 268 G C -0.837 174.103 174.900 0.067 0.000 1.194 268 G CA -0.715 44.409 45.100 0.040 0.000 0.922 268 G HN 0.438 nan 8.290 nan 0.000 0.467 269 R N 1.918 122.462 120.500 0.074 0.000 2.664 269 R HA 0.651 4.991 4.340 0.000 0.000 0.286 269 R C 0.448 176.803 176.300 0.091 0.000 0.967 269 R CA -0.683 55.464 56.100 0.079 0.000 0.933 269 R CB 1.437 31.766 30.300 0.049 0.000 1.146 269 R HN 0.644 nan 8.270 nan 0.000 0.468 270 A N 1.536 124.411 122.820 0.092 0.000 2.584 270 A HA 0.292 4.612 4.320 0.000 0.000 0.239 270 A C 1.200 178.816 177.584 0.053 0.000 1.043 270 A CA 1.271 53.351 52.037 0.073 0.000 0.756 270 A CB -0.599 18.436 19.000 0.058 0.000 0.963 270 A HN 1.153 nan 8.150 nan 0.000 0.511 271 G N 1.718 110.546 108.800 0.047 0.000 2.254 271 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 271 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 271 G C 0.041 174.967 174.900 0.043 0.000 1.003 271 G CA 0.330 45.453 45.100 0.038 0.000 0.622 271 G HN 0.885 nan 8.290 nan 0.000 0.507 272 E N 1.167 121.399 120.200 0.054 0.000 2.283 272 E HA 0.392 4.743 4.350 0.000 0.000 0.278 272 E C -0.599 176.040 176.600 0.066 0.000 1.027 272 E CA -0.716 55.718 56.400 0.057 0.000 0.843 272 E CB 0.590 30.326 29.700 0.059 0.000 1.062 272 E HN 0.177 nan 8.360 nan 0.000 0.401 273 N N 2.584 121.323 118.700 0.065 0.000 2.439 273 N HA 0.115 4.856 4.740 0.000 0.000 0.243 273 N C -0.437 175.121 175.510 0.079 0.000 1.088 273 N CA -0.030 53.063 53.050 0.071 0.000 0.940 273 N CB 0.888 39.417 38.487 0.069 0.000 1.180 273 N HN 0.309 nan 8.380 nan 0.000 0.505 274 V N -0.776 119.190 119.914 0.086 0.000 3.181 274 V HA 0.985 5.105 4.120 0.000 0.000 0.314 274 V C 0.393 176.542 176.094 0.091 0.000 1.173 274 V CA -1.020 61.332 62.300 0.086 0.000 1.052 274 V CB 1.597 33.472 31.823 0.087 0.000 1.123 274 V HN 0.391 nan 8.190 nan 0.000 0.454 275 G N -0.129 108.721 108.800 0.082 0.000 2.609 275 G HA2 0.616 4.576 3.960 0.000 0.000 0.308 275 G HA3 0.616 4.576 3.960 0.000 0.000 0.308 275 G C -1.389 173.557 174.900 0.077 0.000 1.369 275 G CA -0.550 44.602 45.100 0.087 0.000 0.958 275 G HN 0.889 nan 8.290 nan 0.000 0.499 276 V N 3.922 123.888 119.914 0.087 0.000 2.435 276 V HA 0.364 4.485 4.120 0.000 0.000 0.290 276 V C -0.169 175.960 176.094 0.058 0.000 1.030 276 V CA -0.990 61.351 62.300 0.068 0.000 0.881 276 V CB 1.685 33.563 31.823 0.092 0.000 0.983 276 V HN 0.572 nan 8.190 nan 0.000 0.445 277 L N 6.325 127.570 121.223 0.036 0.000 2.276 277 L HA 0.525 4.866 4.340 0.000 0.000 0.286 277 L C -0.418 176.466 176.870 0.023 0.000 1.061 277 L CA 0.123 54.982 54.840 0.032 0.000 0.807 277 L CB 1.219 43.291 42.059 0.021 0.000 1.177 277 L HN 0.507 nan 8.230 nan 0.000 0.429 278 L N 4.752 125.991 121.223 0.027 0.000 2.334 278 L HA 0.502 4.843 4.340 0.000 0.000 0.276 278 L C 0.290 177.169 176.870 0.014 0.000 1.014 278 L CA -0.843 54.009 54.840 0.020 0.000 0.815 278 L CB 2.074 44.148 42.059 0.026 0.000 1.268 278 L HN 0.580 nan 8.230 nan 0.000 0.428 279 R N 1.963 122.468 120.500 0.009 0.000 2.316 279 R HA 0.287 4.628 4.340 0.000 0.000 0.314 279 R C 0.518 176.821 176.300 0.006 0.000 1.069 279 R CA 0.344 56.447 56.100 0.006 0.000 0.959 279 R CB 0.591 30.892 30.300 0.002 0.000 0.987 279 R HN 0.854 nan 8.270 nan 0.000 0.446 280 G N 5.602 114.406 108.800 0.006 0.000 2.195 280 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 280 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 280 G C -0.483 174.420 174.900 0.005 0.000 0.817 280 G CA 0.119 45.222 45.100 0.005 0.000 1.235 280 G HN 0.492 nan 8.290 nan 0.000 0.358 281 I N 1.364 121.937 120.570 0.006 0.000 2.599 281 I HA 0.248 4.418 4.170 0.000 0.000 0.285 281 I C 0.112 176.232 176.117 0.004 0.000 1.168 281 I CA -1.825 59.477 61.300 0.004 0.000 1.060 281 I CB 1.759 39.764 38.000 0.007 0.000 1.249 281 I HN 0.357 nan 8.210 nan 0.000 0.442 282 K N 5.172 125.572 120.400 -0.000 0.000 2.451 282 K HA 0.062 4.383 4.320 0.000 0.000 0.280 282 K C 1.343 177.940 176.600 -0.005 0.000 1.020 282 K CA 0.318 56.604 56.287 -0.001 0.000 1.008 282 K CB 0.520 33.018 32.500 -0.004 0.000 0.917 282 K HN 0.511 nan 8.250 nan 0.000 0.478 283 R N 2.731 123.229 120.500 -0.003 0.000 2.276 283 R HA -0.178 4.162 4.340 0.000 0.000 0.243 283 R C 0.157 176.440 176.300 -0.028 0.000 1.161 283 R CA 1.642 57.734 56.100 -0.014 0.000 1.007 283 R CB 0.202 30.497 30.300 -0.008 0.000 0.867 283 R HN 0.624 nan 8.270 nan 0.000 0.472 284 E N 0.081 120.268 120.200 -0.022 0.000 2.400 284 E HA -0.064 4.286 4.350 0.000 0.000 0.195 284 E C 0.954 177.537 176.600 -0.028 0.000 1.012 284 E CA 0.531 56.916 56.400 -0.026 0.000 0.875 284 E CB 0.246 29.934 29.700 -0.020 0.000 0.859 284 E HN 0.568 nan 8.360 nan 0.000 0.498 285 E N 0.438 120.624 120.200 -0.023 0.000 2.502 285 E HA 0.035 4.385 4.350 0.000 0.000 0.194 285 E C 0.196 176.778 176.600 -0.029 0.000 1.062 285 E CA 0.059 56.445 56.400 -0.025 0.000 0.867 285 E CB 0.420 30.109 29.700 -0.018 0.000 0.888 285 E HN 0.038 nan 8.360 nan 0.000 0.510 286 I N 2.724 123.274 120.570 -0.032 0.000 2.301 286 I HA 0.117 4.287 4.170 0.000 0.000 0.292 286 I C 0.224 176.313 176.117 -0.046 0.000 1.046 286 I CA -0.291 60.988 61.300 -0.036 0.000 1.282 286 I CB 0.664 38.642 38.000 -0.036 0.000 1.409 286 I HN -0.086 nan 8.210 nan 0.000 0.484 287 E N 5.671 125.841 120.200 -0.050 0.000 2.204 287 E HA 0.332 4.682 4.350 0.000 0.000 0.276 287 E C 0.053 176.623 176.600 -0.051 0.000 0.974 287 E CA -0.924 55.442 56.400 -0.057 0.000 0.815 287 E CB 1.421 31.075 29.700 -0.077 0.000 1.119 287 E HN 0.332 nan 8.360 nan 0.000 0.393 288 R N 0.139 120.612 120.500 -0.044 0.000 2.585 288 R HA 0.194 4.534 4.340 0.000 0.000 0.275 288 R C 0.936 177.217 176.300 -0.033 0.000 1.018 288 R CA 1.512 57.593 56.100 -0.032 0.000 1.072 288 R CB -0.051 30.241 30.300 -0.014 0.000 0.953 288 R HN 0.781 nan 8.270 nan 0.000 0.419 289 G N 2.053 110.833 108.800 -0.034 0.000 2.195 289 G HA2 -0.250 3.711 3.960 0.000 0.000 0.224 289 G HA3 -0.250 3.711 3.960 0.000 0.000 0.224 289 G C -0.073 174.799 174.900 -0.046 0.000 0.990 289 G CA -0.114 44.962 45.100 -0.040 0.000 0.639 289 G HN 0.590 nan 8.290 nan 0.000 0.514 290 Q N 0.038 119.811 119.800 -0.045 0.000 2.312 290 Q HA 0.617 4.957 4.340 0.000 0.000 0.236 290 Q C 0.332 176.307 176.000 -0.042 0.000 0.965 290 Q CA 0.032 55.808 55.803 -0.045 0.000 0.894 290 Q CB 2.356 31.070 28.738 -0.039 0.000 1.225 290 Q HN 0.920 nan 8.270 nan 0.000 0.478 291 V N -1.242 118.645 119.914 -0.045 0.000 3.040 291 V HA 0.574 4.695 4.120 0.000 0.000 0.312 291 V C -1.247 174.822 176.094 -0.041 0.000 1.115 291 V CA -1.199 61.067 62.300 -0.056 0.000 0.998 291 V CB 1.688 33.461 31.823 -0.084 0.000 1.042 291 V HN 0.504 nan 8.190 nan 0.000 0.433 292 L N 2.918 124.111 121.223 -0.051 0.000 2.289 292 L HA 0.955 5.295 4.340 0.000 0.000 0.285 292 L C 0.282 177.108 176.870 -0.074 0.000 1.049 292 L CA 0.373 55.236 54.840 0.039 0.000 0.804 292 L CB 0.881 43.048 42.059 0.179 0.000 1.195 292 L HN 1.321 nan 8.230 nan 0.000 0.428 293 A N 3.863 126.738 122.820 0.092 0.000 2.594 293 A HA 0.497 4.817 4.320 0.000 0.000 0.295 293 A C -0.983 176.762 177.584 0.267 0.000 1.071 293 A CA -0.860 51.222 52.037 0.074 0.000 0.685 293 A CB 0.974 19.959 19.000 -0.025 0.000 1.285 293 A HN 0.574 nan 8.150 nan 0.000 0.405 294 K N 1.493 122.081 120.400 0.312 0.000 2.472 294 K HA 0.261 4.581 4.320 0.000 0.000 0.280 294 K C -2.406 174.262 176.600 0.114 0.000 1.028 294 K CA -0.990 55.427 56.287 0.217 0.000 1.045 294 K CB 0.079 32.687 32.500 0.180 0.000 0.902 294 K HN 0.336 nan 8.250 nan 0.000 0.478 295 P HA -0.088 nan 4.420 nan 0.000 0.263 295 P C 0.130 177.454 177.300 0.039 0.000 1.175 295 P CA 1.143 64.273 63.100 0.050 0.000 0.761 295 P CB 0.469 32.191 31.700 0.036 0.000 0.794 296 G N 2.376 111.193 108.800 0.028 0.000 2.187 296 G HA2 -0.321 3.640 3.960 0.000 0.000 0.261 296 G HA3 -0.321 3.640 3.960 0.000 0.000 0.261 296 G C 0.863 175.779 174.900 0.027 0.000 1.000 296 G CA 0.871 45.984 45.100 0.022 0.000 0.718 296 G HN 0.645 nan 8.290 nan 0.000 0.519 297 T N -2.889 111.684 114.554 0.032 0.000 3.037 297 T HA 0.563 4.913 4.350 0.000 0.000 0.252 297 T C 0.893 175.606 174.700 0.022 0.000 1.073 297 T CA 0.839 62.957 62.100 0.030 0.000 1.091 297 T CB 0.663 69.555 68.868 0.039 0.000 0.935 297 T HN 0.942 nan 8.240 nan 0.000 0.488 298 I N 0.806 121.387 120.570 0.019 0.000 2.548 298 I HA 0.483 4.653 4.170 0.000 0.000 0.287 298 I C -1.641 174.494 176.117 0.029 0.000 1.103 298 I CA -1.033 60.278 61.300 0.018 0.000 1.049 298 I CB 2.051 40.045 38.000 -0.010 0.000 1.232 298 I HN -0.047 nan 8.210 nan 0.000 0.429 299 K N 8.349 128.794 120.400 0.075 0.000 2.156 299 K HA 0.550 4.871 4.320 0.000 0.000 0.254 299 K C -2.545 174.097 176.600 0.070 0.000 0.950 299 K CA -1.646 54.669 56.287 0.047 0.000 0.849 299 K CB 1.388 33.908 32.500 0.033 0.000 1.100 299 K HN 0.329 nan 8.250 nan 0.000 0.434 300 P HA 0.110 nan 4.420 nan 0.000 0.275 300 P C -1.134 176.035 177.300 -0.219 0.000 1.227 300 P CA 0.019 63.078 63.100 -0.069 0.000 0.781 300 P CB 0.846 32.491 31.700 -0.091 0.000 0.906 301 H N -0.049 118.966 119.070 -0.091 0.000 2.941 301 H HA 0.514 5.071 4.556 0.000 0.000 0.344 301 H C 0.923 176.208 175.328 -0.072 0.000 1.235 301 H CA -0.266 55.743 56.048 -0.065 0.000 1.149 301 H CB 1.776 31.513 29.762 -0.041 0.000 1.885 301 H HN 0.359 nan 8.280 nan 0.000 0.558 302 T N -3.164 111.442 114.554 0.087 0.000 3.029 302 T HA 0.254 4.605 4.350 0.000 0.000 0.256 302 T C 0.328 174.996 174.700 -0.053 0.000 0.914 302 T CA -0.303 61.794 62.100 -0.005 0.000 0.880 302 T CB 0.549 69.388 68.868 -0.049 0.000 1.246 302 T HN 0.271 nan 8.240 nan 0.000 0.523 303 K N 1.132 121.524 120.400 -0.012 0.000 2.323 303 K HA 0.628 4.948 4.320 0.000 0.000 0.259 303 K C -1.659 174.921 176.600 -0.033 0.000 0.947 303 K CA -1.119 55.088 56.287 -0.134 0.000 0.819 303 K CB 1.205 33.645 32.500 -0.100 0.000 1.109 303 K HN 0.346 nan 8.250 nan 0.000 0.429 304 F N 0.091 119.984 119.950 -0.095 0.000 2.645 304 F HA 0.493 5.021 4.527 0.000 0.000 0.310 304 F C -0.895 174.886 175.800 -0.031 0.000 1.102 304 F CA -1.176 56.782 58.000 -0.071 0.000 0.952 304 F CB 1.126 40.071 39.000 -0.093 0.000 1.326 304 F HN 0.403 nan 8.300 nan 0.000 0.456 305 E N 1.196 121.541 120.200 0.242 0.000 2.214 305 E HA 0.701 5.051 4.350 0.000 0.000 0.274 305 E C -1.173 175.659 176.600 0.386 0.000 0.977 305 E CA -0.590 55.923 56.400 0.188 0.000 0.827 305 E CB 1.680 31.454 29.700 0.124 0.000 1.130 305 E HN 0.940 nan 8.360 nan 0.000 0.394 306 S N 2.363 118.275 115.700 0.352 0.000 2.588 306 S HA 0.410 4.880 4.470 0.000 0.000 0.269 306 S C -1.274 173.514 174.600 0.313 0.000 1.157 306 S CA -1.077 57.380 58.200 0.427 0.000 0.824 306 S CB 1.649 65.308 63.200 0.765 0.000 1.126 306 S HN 0.458 nan 8.310 nan 0.000 0.464 307 E N 0.451 120.808 120.200 0.260 0.000 2.171 307 E HA 0.665 5.015 4.350 0.000 0.000 0.271 307 E C -0.720 175.988 176.600 0.180 0.000 0.916 307 E CA -0.635 55.878 56.400 0.189 0.000 0.774 307 E CB 1.732 31.509 29.700 0.128 0.000 1.128 307 E HN 1.046 nan 8.360 nan 0.000 0.403 308 V N 1.553 121.583 119.914 0.194 0.000 2.962 308 V HA 0.657 4.778 4.120 0.000 0.000 0.313 308 V C -1.462 174.744 176.094 0.186 0.000 1.099 308 V CA -1.032 61.370 62.300 0.171 0.000 0.971 308 V CB 1.586 33.560 31.823 0.251 0.000 1.028 308 V HN 0.666 nan 8.190 nan 0.000 0.430 309 Y N 3.820 124.139 120.300 0.032 0.000 2.364 309 Y HA 0.779 5.330 4.550 0.000 0.000 0.340 309 Y C -0.728 175.197 175.900 0.042 0.000 0.975 309 Y CA -1.699 56.417 58.100 0.027 0.000 1.089 309 Y CB 1.722 40.177 38.460 -0.009 0.000 1.192 309 Y HN 0.666 nan 8.280 nan 0.000 0.454 310 I N 7.731 127.887 120.570 -0.690 0.000 2.312 310 I HA 0.202 4.373 4.170 0.000 0.000 0.290 310 I C -0.068 175.550 176.117 -0.832 0.000 1.008 310 I CA -0.707 60.296 61.300 -0.494 0.000 1.226 310 I CB 0.840 38.727 38.000 -0.190 0.000 1.371 310 I HN 0.618 nan 8.210 nan 0.000 0.468 311 L N 5.009 125.932 121.223 -0.499 0.000 2.529 311 L HA -0.011 4.329 4.340 0.000 0.000 0.287 311 L C 1.259 177.998 176.870 -0.218 0.000 1.241 311 L CA 0.273 54.943 54.840 -0.284 0.000 0.857 311 L CB 0.134 42.143 42.059 -0.084 0.000 1.113 311 L HN 0.758 nan 8.230 nan 0.000 0.504 312 S N 2.074 117.715 115.700 -0.098 0.000 2.655 312 S HA 0.120 4.590 4.470 0.000 0.000 0.265 312 S C 0.891 175.428 174.600 -0.105 0.000 1.240 312 S CA -0.616 57.537 58.200 -0.079 0.000 0.986 312 S CB 1.525 64.724 63.200 -0.002 0.000 0.985 312 S HN 0.696 nan 8.310 nan 0.000 0.562 313 K N 0.554 120.877 120.400 -0.128 0.000 2.032 313 K HA -0.195 4.125 4.320 0.000 0.000 0.209 313 K C 1.312 177.829 176.600 -0.139 0.000 1.048 313 K CA 2.228 58.388 56.287 -0.211 0.000 0.927 313 K CB -0.729 31.660 32.500 -0.184 0.000 0.712 313 K HN 0.740 nan 8.250 nan 0.000 0.441 314 D N 0.572 120.933 120.400 -0.065 0.000 2.149 314 D HA -0.153 4.487 4.640 0.000 0.000 0.198 314 D C 1.123 177.409 176.300 -0.024 0.000 0.990 314 D CA 1.316 55.298 54.000 -0.030 0.000 0.839 314 D CB -0.004 40.791 40.800 -0.008 0.000 0.948 314 D HN 0.411 nan 8.370 nan 0.000 0.460 315 E N -0.401 119.788 120.200 -0.019 0.000 2.511 315 E HA 0.143 4.493 4.350 0.000 0.000 0.196 315 E C 1.017 177.603 176.600 -0.023 0.000 1.066 315 E CA 0.337 56.736 56.400 -0.002 0.000 0.871 315 E CB 0.153 29.878 29.700 0.041 0.000 0.863 315 E HN 0.342 nan 8.360 nan 0.000 0.520 316 G N 0.885 109.653 108.800 -0.053 0.000 2.140 316 G HA2 -0.211 3.749 3.960 0.000 0.000 0.211 316 G HA3 -0.211 3.749 3.960 0.000 0.000 0.211 316 G C 0.377 175.228 174.900 -0.081 0.000 1.013 316 G CA -0.248 44.816 45.100 -0.060 0.000 0.705 316 G HN 0.484 nan 8.290 nan 0.000 0.508 317 G N -0.803 107.926 108.800 -0.119 0.000 2.641 317 G HA2 0.650 4.610 3.960 0.000 0.000 0.239 317 G HA3 0.650 4.610 3.960 0.000 0.000 0.239 317 G C 0.408 175.199 174.900 -0.180 0.000 1.402 317 G CA -0.802 44.228 45.100 -0.117 0.000 1.046 317 G HN 0.505 nan 8.290 nan 0.000 0.565 318 R N -1.346 119.081 120.500 -0.120 0.000 2.784 318 R HA 0.203 4.544 4.340 0.000 0.000 0.266 318 R C 0.726 176.904 176.300 -0.202 0.000 1.044 318 R CA 0.121 56.170 56.100 -0.084 0.000 1.151 318 R CB 0.325 30.619 30.300 -0.010 0.000 1.037 318 R HN 0.641 nan 8.270 nan 0.000 0.478 319 H N -1.184 117.882 119.070 -0.007 0.000 2.553 319 H HA 0.053 4.610 4.556 0.000 0.000 0.276 319 H C 0.266 175.585 175.328 -0.016 0.000 0.979 319 H CA 0.859 56.901 56.048 -0.009 0.000 1.268 319 H CB 0.631 30.394 29.762 0.001 0.000 1.450 319 H HN 0.601 nan 8.280 nan 0.000 0.527 320 T N -0.562 114.055 114.554 0.104 0.000 2.912 320 T HA 0.399 4.749 4.350 0.000 0.000 0.288 320 T C -2.764 171.914 174.700 -0.036 0.000 1.030 320 T CA -2.357 59.773 62.100 0.050 0.000 1.020 320 T CB 2.784 71.708 68.868 0.094 0.000 1.056 320 T HN -0.148 nan 8.240 nan 0.000 0.480 321 P HA 0.316 nan 4.420 nan 0.000 0.273 321 P C -0.825 176.244 177.300 -0.386 0.000 1.250 321 P CA -0.465 62.416 63.100 -0.365 0.000 0.793 321 P CB 0.331 31.743 31.700 -0.480 0.000 1.011 322 F N -1.415 118.168 119.950 -0.611 0.000 2.575 322 F HA 0.765 5.293 4.527 0.000 0.000 0.330 322 F C -0.813 174.525 175.800 -0.770 0.000 1.056 322 F CA -1.378 56.263 58.000 -0.599 0.000 0.964 322 F CB 0.621 39.022 39.000 -0.999 0.000 1.258 322 F HN 0.066 nan 8.300 nan 0.000 0.484 323 F N -0.161 119.910 119.950 0.200 0.000 2.661 323 F HA 0.546 5.074 4.527 0.000 0.000 0.347 323 F C 0.249 176.205 175.800 0.261 0.000 1.086 323 F CA -1.471 56.618 58.000 0.150 0.000 1.016 323 F CB 1.009 40.054 39.000 0.076 0.000 1.368 323 F HN 0.366 nan 8.300 nan 0.000 0.505 324 K N 0.180 120.803 120.400 0.372 0.000 2.518 324 K HA 0.295 4.615 4.320 0.000 0.000 0.276 324 K C 0.778 177.540 176.600 0.269 0.000 0.974 324 K CA 1.250 57.703 56.287 0.275 0.000 0.986 324 K CB -0.220 32.395 32.500 0.191 0.000 0.901 324 K HN 0.916 nan 8.250 nan 0.000 0.497 325 G N 1.403 110.334 108.800 0.217 0.000 2.157 325 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 325 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 325 G C -0.424 174.600 174.900 0.208 0.000 0.979 325 G CA 0.062 45.266 45.100 0.174 0.000 0.650 325 G HN 0.604 nan 8.290 nan 0.000 0.529 326 Y N 1.625 121.980 120.300 0.093 0.000 2.442 326 Y HA 0.551 5.101 4.550 0.000 0.000 0.330 326 Y C 0.822 176.702 175.900 -0.032 0.000 1.129 326 Y CA -0.811 57.288 58.100 -0.002 0.000 1.365 326 Y CB 0.539 38.902 38.460 -0.161 0.000 1.233 326 Y HN 0.233 nan 8.280 nan 0.000 0.529 327 R N 8.839 129.163 120.500 -0.294 0.000 2.564 327 R HA 0.354 4.694 4.340 0.000 0.000 0.282 327 R C -2.835 173.207 176.300 -0.430 0.000 1.573 327 R CA -1.676 54.270 56.100 -0.258 0.000 1.588 327 R CB 0.504 30.749 30.300 -0.092 0.000 1.154 327 R HN 0.520 nan 8.270 nan 0.000 0.606 328 P HA 0.222 nan 4.420 nan 0.000 0.306 328 P C -1.106 175.969 177.300 -0.376 0.000 1.309 328 P CA -0.508 62.185 63.100 -0.677 0.000 0.759 328 P CB 1.117 32.178 31.700 -1.066 0.000 1.314 329 Q N -0.798 118.792 119.800 -0.350 0.000 2.274 329 Q HA 0.532 4.872 4.340 0.000 0.000 0.260 329 Q C -1.144 174.687 176.000 -0.281 0.000 0.974 329 Q CA -0.372 55.351 55.803 -0.133 0.000 0.876 329 Q CB 1.285 30.008 28.738 -0.025 0.000 1.297 329 Q HN 0.296 nan 8.270 nan 0.000 0.446 330 F N 1.439 121.425 119.950 0.060 0.000 2.402 330 F HA 0.227 4.755 4.527 0.000 0.000 0.355 330 F C -0.610 175.225 175.800 0.058 0.000 1.123 330 F CA -0.892 57.135 58.000 0.044 0.000 1.021 330 F CB 0.679 39.704 39.000 0.042 0.000 1.160 330 F HN 0.483 nan 8.300 nan 0.000 0.451 331 Y N 4.339 124.633 120.300 -0.010 0.000 2.452 331 Y HA 0.389 4.939 4.550 0.000 0.000 0.348 331 Y C -1.245 174.558 175.900 -0.163 0.000 0.985 331 Y CA -0.912 57.179 58.100 -0.014 0.000 1.214 331 Y CB 0.053 38.503 38.460 -0.016 0.000 1.136 331 Y HN 0.404 nan 8.280 nan 0.000 0.523 332 F N 6.783 126.558 119.950 -0.291 0.000 2.366 332 F HA 0.416 4.944 4.527 0.000 0.000 0.366 332 F C 0.772 176.343 175.800 -0.381 0.000 1.096 332 F CA -0.773 57.102 58.000 -0.208 0.000 1.060 332 F CB 0.919 39.848 39.000 -0.118 0.000 1.282 332 F HN 0.659 nan 8.300 nan 0.000 0.450 333 R N -0.340 120.055 120.500 -0.174 0.000 1.215 333 R HA -0.308 4.033 4.340 0.000 0.000 0.022 333 R C 1.448 177.585 176.300 -0.270 0.000 0.960 333 R CA 2.463 58.484 56.100 -0.132 0.000 1.900 333 R CB -1.590 28.687 30.300 -0.038 0.000 0.218 333 R HN 0.638 nan 8.270 nan 0.000 0.703 334 T N -3.135 111.212 114.554 -0.346 0.000 2.986 334 T HA 0.215 4.565 4.350 0.000 0.000 0.264 334 T C 0.409 175.002 174.700 -0.179 0.000 0.964 334 T CA 0.537 62.521 62.100 -0.194 0.000 0.895 334 T CB 0.759 69.603 68.868 -0.040 0.000 1.163 334 T HN 0.514 nan 8.240 nan 0.000 0.517 335 T N -0.087 114.266 114.554 -0.334 0.000 2.812 335 T HA 0.601 4.951 4.350 0.000 0.000 0.294 335 T C -1.788 172.934 174.700 0.036 0.000 1.159 335 T CA -0.927 61.160 62.100 -0.021 0.000 1.008 335 T CB 1.889 70.784 68.868 0.045 0.000 1.289 335 T HN -0.008 nan 8.240 nan 0.000 0.514 336 D N 0.333 120.867 120.400 0.224 0.000 2.253 336 D HA 0.597 5.237 4.640 0.000 0.000 0.249 336 D C -0.808 175.620 176.300 0.215 0.000 1.049 336 D CA -0.235 53.916 54.000 0.252 0.000 0.929 336 D CB 2.083 43.008 40.800 0.209 0.000 1.176 336 D HN 0.314 nan 8.370 nan 0.000 0.437 337 V N 1.714 121.785 119.914 0.262 0.000 2.612 337 V HA 0.145 4.265 4.120 0.000 0.000 0.301 337 V C 0.151 176.392 176.094 0.247 0.000 1.059 337 V CA -0.764 61.681 62.300 0.241 0.000 0.886 337 V CB 2.048 34.026 31.823 0.258 0.000 1.007 337 V HN 0.525 nan 8.190 nan 0.000 0.426 338 T N 3.421 118.049 114.554 0.123 0.000 2.900 338 T HA 0.587 4.937 4.350 0.000 0.000 0.307 338 T C 0.472 175.233 174.700 0.102 0.000 1.065 338 T CA 0.418 62.583 62.100 0.109 0.000 1.105 338 T CB 1.209 70.081 68.868 0.006 0.000 0.979 338 T HN 1.099 nan 8.240 nan 0.000 0.544 339 G N 0.766 109.672 108.800 0.176 0.000 2.677 339 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 339 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 339 G C -0.620 174.306 174.900 0.043 0.000 1.435 339 G CA -0.835 44.279 45.100 0.024 0.000 0.826 339 G HN 0.831 nan 8.290 nan 0.000 0.491 340 T N -1.673 112.840 114.554 -0.069 0.000 2.943 340 T HA 0.770 5.121 4.350 0.000 0.000 0.284 340 T C -0.218 174.460 174.700 -0.036 0.000 1.015 340 T CA -0.641 61.438 62.100 -0.035 0.000 1.042 340 T CB 1.666 70.504 68.868 -0.049 0.000 1.055 340 T HN 0.405 nan 8.240 nan 0.000 0.500 341 I N 1.456 122.046 120.570 0.034 0.000 2.436 341 I HA 0.375 4.545 4.170 0.000 0.000 0.289 341 I C -0.787 175.378 176.117 0.079 0.000 1.010 341 I CA -0.925 60.421 61.300 0.076 0.000 1.098 341 I CB 2.026 40.133 38.000 0.179 0.000 1.266 341 I HN 0.669 nan 8.210 nan 0.000 0.434 342 E N 6.838 127.068 120.200 0.050 0.000 2.102 342 E HA 0.463 4.813 4.350 0.000 0.000 0.263 342 E C -0.788 175.861 176.600 0.082 0.000 0.894 342 E CA -0.370 56.062 56.400 0.053 0.000 0.746 342 E CB 1.315 31.020 29.700 0.010 0.000 1.129 342 E HN 0.394 nan 8.360 nan 0.000 0.416 343 L N 3.908 125.195 121.223 0.107 0.000 2.468 343 L HA 0.449 4.789 4.340 0.000 0.000 0.254 343 L C -1.588 175.326 176.870 0.073 0.000 1.171 343 L CA -1.938 52.966 54.840 0.107 0.000 0.809 343 L CB 0.048 42.170 42.059 0.104 0.000 1.155 343 L HN 0.355 nan 8.230 nan 0.000 0.473 344 P HA 0.078 nan 4.420 nan 0.000 0.274 344 P C -0.972 176.354 177.300 0.043 0.000 1.256 344 P CA -0.524 62.607 63.100 0.053 0.000 0.795 344 P CB 0.459 32.191 31.700 0.054 0.000 1.038 345 E N -0.122 120.101 120.200 0.037 0.000 2.417 345 E HA 0.240 4.591 4.350 0.000 0.000 0.261 345 E C 1.036 177.653 176.600 0.029 0.000 1.000 345 E CA 0.844 57.263 56.400 0.032 0.000 0.919 345 E CB -0.303 29.413 29.700 0.027 0.000 0.955 345 E HN 0.827 nan 8.360 nan 0.000 0.455 346 G N 2.004 110.821 108.800 0.028 0.000 2.259 346 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 346 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 346 G C 0.285 175.197 174.900 0.019 0.000 1.001 346 G CA 0.006 45.120 45.100 0.023 0.000 0.627 346 G HN 0.672 nan 8.290 nan 0.000 0.501 347 V N -1.297 118.628 119.914 0.019 0.000 2.407 347 V HA 0.854 4.974 4.120 0.000 0.000 0.278 347 V C 0.697 176.799 176.094 0.015 0.000 1.037 347 V CA 0.262 62.562 62.300 0.001 0.000 0.900 347 V CB 1.545 33.360 31.823 -0.013 0.000 0.983 347 V HN 0.301 nan 8.190 nan 0.000 0.459 348 E N 4.006 124.214 120.200 0.013 0.000 2.413 348 E HA 0.311 4.661 4.350 0.000 0.000 0.203 348 E C 0.025 176.641 176.600 0.028 0.000 0.957 348 E CA 0.508 56.954 56.400 0.076 0.000 0.950 348 E CB 0.729 30.505 29.700 0.127 0.000 0.957 348 E HN 0.948 nan 8.360 nan 0.000 0.497 349 M N -0.986 118.501 119.600 -0.188 0.000 2.421 349 M HA 0.450 4.930 4.480 0.000 0.000 0.287 349 M C -1.186 174.757 176.300 -0.596 0.000 1.183 349 M CA -1.017 53.914 55.300 -0.616 0.000 0.916 349 M CB 2.250 34.287 32.600 -0.939 0.000 1.701 349 M HN -0.367 nan 8.290 nan 0.000 0.470 350 V N 3.515 122.861 119.914 -0.947 0.000 2.398 350 V HA 0.550 4.670 4.120 0.000 0.000 0.286 350 V C -0.030 175.581 176.094 -0.805 0.000 1.026 350 V CA -0.600 61.169 62.300 -0.885 0.000 0.868 350 V CB 1.620 32.683 31.823 -1.267 0.000 0.982 350 V HN 0.886 nan 8.190 nan 0.000 0.443 351 M N 5.635 124.959 119.600 -0.460 0.000 2.255 351 M HA 0.417 4.898 4.480 0.000 0.000 0.336 351 M C -2.500 173.644 176.300 -0.261 0.000 1.135 351 M CA -2.589 52.519 55.300 -0.320 0.000 1.145 351 M CB 0.575 33.053 32.600 -0.202 0.000 1.473 351 M HN 0.248 nan 8.290 nan 0.000 0.462 352 P HA 0.247 nan 4.420 nan 0.000 0.271 352 P C 0.615 177.817 177.300 -0.163 0.000 1.216 352 P CA 0.746 63.739 63.100 -0.178 0.000 0.771 352 P CB 0.618 32.233 31.700 -0.142 0.000 0.864 353 G N 1.563 110.223 108.800 -0.234 0.000 2.176 353 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 353 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 353 G C -0.092 174.783 174.900 -0.041 0.000 0.986 353 G CA -0.372 44.648 45.100 -0.134 0.000 0.643 353 G HN 0.478 nan 8.290 nan 0.000 0.522 354 D N 1.022 121.348 120.400 -0.124 0.000 2.277 354 D HA 0.516 5.156 4.640 0.000 0.000 0.250 354 D C 0.276 176.591 176.300 0.024 0.000 1.032 354 D CA -0.314 53.672 54.000 -0.023 0.000 0.947 354 D CB 0.814 41.566 40.800 -0.081 0.000 1.159 354 D HN 0.463 nan 8.370 nan 0.000 0.460 355 N N 0.893 119.672 118.700 0.131 0.000 2.284 355 N HA 0.568 5.308 4.740 0.000 0.000 0.300 355 N C -1.066 174.515 175.510 0.119 0.000 1.047 355 N CA -0.519 52.638 53.050 0.178 0.000 0.821 355 N CB 2.390 41.026 38.487 0.250 0.000 1.337 355 N HN 0.401 nan 8.380 nan 0.000 0.482 356 I N -0.387 120.260 120.570 0.128 0.000 2.913 356 I HA 0.274 4.444 4.170 0.000 0.000 0.302 356 I C -0.679 175.526 176.117 0.146 0.000 1.246 356 I CA -0.911 60.458 61.300 0.115 0.000 1.010 356 I CB 2.701 40.753 38.000 0.086 0.000 1.259 356 I HN 0.487 nan 8.210 nan 0.000 0.434 357 K N 6.786 127.263 120.400 0.129 0.000 2.298 357 K HA 0.501 4.822 4.320 0.000 0.000 0.280 357 K C -1.039 175.651 176.600 0.150 0.000 1.032 357 K CA -0.222 56.148 56.287 0.138 0.000 0.958 357 K CB 0.779 33.345 32.500 0.110 0.000 0.978 357 K HN 0.649 nan 8.250 nan 0.000 0.472 358 M N 4.265 123.969 119.600 0.172 0.000 2.284 358 M HA 0.198 4.678 4.480 0.000 0.000 0.281 358 M C -1.918 174.441 176.300 0.099 0.000 1.083 358 M CA -0.778 54.620 55.300 0.164 0.000 0.965 358 M CB 1.761 34.509 32.600 0.246 0.000 1.717 358 M HN 0.273 nan 8.290 nan 0.000 0.479 359 V N 5.131 125.055 119.914 0.018 0.000 2.432 359 V HA 0.561 4.681 4.120 0.000 0.000 0.275 359 V C -0.345 175.602 176.094 -0.244 0.000 1.043 359 V CA -0.515 61.721 62.300 -0.107 0.000 0.925 359 V CB 1.376 33.154 31.823 -0.074 0.000 0.985 359 V HN 0.690 nan 8.190 nan 0.000 0.466 360 V N 3.769 123.327 119.914 -0.592 0.000 2.628 360 V HA 0.579 4.700 4.120 0.000 0.000 0.306 360 V C 0.049 175.673 176.094 -0.785 0.000 1.045 360 V CA -0.397 61.433 62.300 -0.784 0.000 0.905 360 V CB 2.435 33.479 31.823 -1.298 0.000 0.997 360 V HN 0.921 nan 8.190 nan 0.000 0.436 361 T N 5.418 119.664 114.554 -0.512 0.000 2.847 361 T HA 0.587 4.937 4.350 0.000 0.000 0.291 361 T C -0.406 174.108 174.700 -0.310 0.000 0.998 361 T CA -0.318 61.568 62.100 -0.357 0.000 0.967 361 T CB 0.857 69.598 68.868 -0.211 0.000 0.954 361 T HN 0.338 nan 8.240 nan 0.000 0.441 362 L N 3.417 124.481 121.223 -0.265 0.000 2.399 362 L HA 0.473 4.813 4.340 0.000 0.000 0.266 362 L C 1.615 178.390 176.870 -0.159 0.000 1.114 362 L CA -0.706 54.020 54.840 -0.190 0.000 0.804 362 L CB 0.815 42.797 42.059 -0.128 0.000 1.146 362 L HN 0.656 nan 8.230 nan 0.000 0.451 363 I N 0.041 120.493 120.570 -0.196 0.000 2.252 363 I HA -0.153 4.018 4.170 0.000 0.000 0.245 363 I C 0.452 176.359 176.117 -0.349 0.000 1.102 363 I CA 0.989 62.098 61.300 -0.319 0.000 1.385 363 I CB 0.045 37.729 38.000 -0.527 0.000 1.064 363 I HN 0.607 nan 8.210 nan 0.000 0.414 364 H N 0.053 119.103 119.070 -0.033 0.000 2.679 364 H HA 0.345 4.902 4.556 0.000 0.000 0.367 364 H C -2.375 172.914 175.328 -0.065 0.000 1.162 364 H CA -2.241 53.782 56.048 -0.041 0.000 1.181 364 H CB 1.336 31.080 29.762 -0.029 0.000 1.693 364 H HN -0.102 nan 8.280 nan 0.000 0.538 365 P HA 0.158 nan 4.420 nan 0.000 0.284 365 P C -0.871 176.394 177.300 -0.059 0.000 1.253 365 P CA -0.140 62.946 63.100 -0.023 0.000 0.800 365 P CB 1.596 33.272 31.700 -0.040 0.000 0.961 366 I N 1.589 122.079 120.570 -0.133 0.000 2.608 366 I HA 0.356 4.526 4.170 0.000 0.000 0.295 366 I C -0.089 175.922 176.117 -0.177 0.000 1.049 366 I CA -1.542 59.638 61.300 -0.201 0.000 1.063 366 I CB 1.938 39.697 38.000 -0.402 0.000 1.248 366 I HN 0.384 nan 8.210 nan 0.000 0.424 367 A N 8.533 131.273 122.820 -0.133 0.000 2.515 367 A HA 0.497 4.817 4.320 0.000 0.000 0.263 367 A C -0.058 177.454 177.584 -0.121 0.000 1.096 367 A CA 0.132 52.119 52.037 -0.082 0.000 0.769 367 A CB -0.363 18.597 19.000 -0.067 0.000 1.040 367 A HN 0.699 nan 8.150 nan 0.000 0.505 368 M N 1.714 121.263 119.600 -0.085 0.000 2.578 368 M HA 0.778 5.259 4.480 0.000 0.000 0.276 368 M C -2.021 174.192 176.300 -0.145 0.000 1.245 368 M CA -0.865 54.345 55.300 -0.149 0.000 0.871 368 M CB 2.434 34.855 32.600 -0.300 0.000 1.722 368 M HN 0.472 nan 8.290 nan 0.000 0.473 369 D N -0.742 119.580 120.400 -0.129 0.000 2.579 369 D HA 0.494 5.134 4.640 0.000 0.000 0.257 369 D C -1.528 174.713 176.300 -0.098 0.000 1.176 369 D CA -0.536 53.391 54.000 -0.123 0.000 0.914 369 D CB 0.668 41.428 40.800 -0.066 0.000 1.431 369 D HN 0.608 nan 8.370 nan 0.000 0.454 370 D N -0.780 119.572 120.400 -0.080 0.000 2.548 370 D HA 0.370 5.011 4.640 0.000 0.000 0.231 370 D C 1.618 177.907 176.300 -0.019 0.000 1.142 370 D CA 2.385 56.360 54.000 -0.043 0.000 0.866 370 D CB 0.346 41.128 40.800 -0.030 0.000 1.190 370 D HN 0.808 nan 8.370 nan 0.000 0.469 371 G N 0.878 109.680 108.800 0.003 0.000 2.217 371 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 371 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 371 G C 0.285 175.201 174.900 0.026 0.000 0.990 371 G CA 0.155 45.264 45.100 0.015 0.000 0.627 371 G HN 0.548 nan 8.290 nan 0.000 0.522 372 L N 1.308 122.552 121.223 0.035 0.000 2.490 372 L HA 0.728 5.068 4.340 0.000 0.000 0.274 372 L C 0.707 177.656 176.870 0.132 0.000 1.201 372 L CA -0.308 54.580 54.840 0.080 0.000 0.869 372 L CB 0.437 42.553 42.059 0.096 0.000 1.123 372 L HN 0.273 nan 8.230 nan 0.000 0.484 373 R N 3.954 124.504 120.500 0.084 0.000 2.536 373 R HA 0.754 5.095 4.340 0.000 0.000 0.279 373 R C -1.018 175.297 176.300 0.026 0.000 1.001 373 R CA -0.012 56.079 56.100 -0.016 0.000 1.027 373 R CB 1.134 31.400 30.300 -0.056 0.000 1.096 373 R HN 0.622 nan 8.270 nan 0.000 0.502 374 F N -1.476 118.390 119.950 -0.140 0.000 2.713 374 F HA 0.837 5.364 4.527 0.000 0.000 0.311 374 F C -1.402 174.321 175.800 -0.127 0.000 1.141 374 F CA -1.573 56.244 58.000 -0.305 0.000 0.939 374 F CB 1.073 39.555 39.000 -0.863 0.000 1.325 374 F HN 0.527 nan 8.300 nan 0.000 0.453 375 A N 1.508 124.414 122.820 0.143 0.000 2.356 375 A HA 0.871 5.191 4.320 0.000 0.000 0.323 375 A C -1.192 176.474 177.584 0.137 0.000 1.119 375 A CA -0.928 51.161 52.037 0.088 0.000 0.790 375 A CB 1.089 20.121 19.000 0.053 0.000 1.273 375 A HN 0.757 nan 8.150 nan 0.000 0.452 376 I N 1.486 122.062 120.570 0.010 0.000 2.362 376 I HA 0.430 4.600 4.170 0.000 0.000 0.289 376 I C -0.004 176.025 176.117 -0.146 0.000 0.994 376 I CA -0.267 60.925 61.300 -0.179 0.000 1.158 376 I CB 1.536 39.423 38.000 -0.189 0.000 1.315 376 I HN 0.672 nan 8.210 nan 0.000 0.451 377 R N 4.710 125.102 120.500 -0.179 0.000 2.740 377 R HA 0.538 4.879 4.340 0.000 0.000 0.282 377 R C -0.875 175.351 176.300 -0.124 0.000 0.969 377 R CA -0.866 55.165 56.100 -0.116 0.000 0.918 377 R CB 2.347 32.598 30.300 -0.082 0.000 1.175 377 R HN 0.504 nan 8.270 nan 0.000 0.464 378 E N 1.172 121.332 120.200 -0.066 0.000 2.256 378 E HA 0.214 4.565 4.350 0.000 0.000 0.243 378 E C -0.468 176.120 176.600 -0.020 0.000 0.925 378 E CA -0.385 55.992 56.400 -0.039 0.000 0.748 378 E CB 1.449 31.166 29.700 0.027 0.000 1.206 378 E HN 0.893 nan 8.360 nan 0.000 0.428 379 G N 2.439 111.223 108.800 -0.026 0.000 2.381 379 G HA2 -0.244 3.716 3.960 0.000 0.000 0.281 379 G HA3 -0.244 3.716 3.960 0.000 0.000 0.281 379 G C 0.922 175.812 174.900 -0.017 0.000 0.984 379 G CA 0.442 45.535 45.100 -0.012 0.000 1.339 379 G HN 1.032 nan 8.290 nan 0.000 0.485 380 G N 0.336 109.119 108.800 -0.028 0.000 2.562 380 G HA2 -0.382 3.578 3.960 0.000 0.000 0.241 380 G HA3 -0.382 3.578 3.960 0.000 0.000 0.241 380 G C 0.860 175.723 174.900 -0.061 0.000 1.120 380 G CA 1.367 46.439 45.100 -0.046 0.000 0.673 380 G HN 1.283 nan 8.290 nan 0.000 0.519 381 R N 1.583 122.059 120.500 -0.040 0.000 2.438 381 R HA 0.491 4.831 4.340 0.000 0.000 0.287 381 R C -0.178 176.091 176.300 -0.052 0.000 1.077 381 R CA 0.437 56.514 56.100 -0.039 0.000 1.034 381 R CB 0.341 30.633 30.300 -0.013 0.000 0.993 381 R HN 0.179 nan 8.270 nan 0.000 0.459 382 T N 3.812 118.330 114.554 -0.059 0.000 2.749 382 T HA 0.150 4.501 4.350 0.000 0.000 0.295 382 T C 1.045 175.719 174.700 -0.044 0.000 0.936 382 T CA -0.521 61.542 62.100 -0.062 0.000 1.060 382 T CB 1.175 70.002 68.868 -0.069 0.000 0.904 382 T HN 0.579 nan 8.240 nan 0.000 0.500 383 V N 0.974 120.863 119.914 -0.041 0.000 3.635 383 V HA 0.671 4.792 4.120 0.000 0.000 0.266 383 V C 0.746 176.815 176.094 -0.042 0.000 1.316 383 V CA 0.430 62.712 62.300 -0.030 0.000 1.060 383 V CB -0.097 31.733 31.823 0.011 0.000 0.820 383 V HN 0.883 nan 8.190 nan 0.000 0.447 384 G N -0.812 107.967 108.800 -0.035 0.000 2.576 384 G HA2 0.785 4.746 3.960 0.000 0.000 0.290 384 G HA3 0.785 4.746 3.960 0.000 0.000 0.290 384 G C -1.558 173.335 174.900 -0.013 0.000 1.442 384 G CA -0.166 44.917 45.100 -0.029 0.000 0.792 384 G HN 0.935 nan 8.290 nan 0.000 0.491 385 A N -1.103 121.713 122.820 -0.006 0.000 2.475 385 A HA 1.035 5.356 4.320 0.000 0.000 0.301 385 A C 0.046 177.486 177.584 -0.239 0.000 1.059 385 A CA 0.012 51.978 52.037 -0.117 0.000 0.710 385 A CB 1.994 20.964 19.000 -0.050 0.000 1.288 385 A HN 2.237 nan 8.150 nan 0.000 0.408 386 G N -1.135 107.233 108.800 -0.720 0.000 2.682 386 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 386 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 386 G C -1.776 172.518 174.900 -1.010 0.000 1.425 386 G CA -0.035 44.554 45.100 -0.852 0.000 0.807 386 G HN 1.813 nan 8.290 nan 0.000 0.482 387 V N -0.113 119.580 119.914 -0.369 0.000 2.789 387 V HA 0.637 4.757 4.120 0.000 0.000 0.311 387 V C -0.568 175.669 176.094 0.238 0.000 1.073 387 V CA -0.726 61.533 62.300 -0.069 0.000 0.921 387 V CB 1.986 33.788 31.823 -0.035 0.000 1.009 387 V HN 0.711 nan 8.190 nan 0.000 0.426 388 V N 7.575 127.634 119.914 0.243 0.000 2.403 388 V HA 0.265 4.386 4.120 0.000 0.000 0.265 388 V C 1.437 177.604 176.094 0.123 0.000 1.034 388 V CA 0.909 63.296 62.300 0.146 0.000 1.036 388 V CB 0.373 32.135 31.823 -0.101 0.000 1.032 388 V HN 1.153 nan 8.190 nan 0.000 0.478 389 A N 5.811 128.738 122.820 0.179 0.000 1.897 389 A HA 0.043 4.363 4.320 0.000 0.000 0.215 389 A C 0.903 178.534 177.584 0.079 0.000 1.181 389 A CA 1.189 53.297 52.037 0.119 0.000 0.620 389 A CB 0.069 19.150 19.000 0.134 0.000 0.821 389 A HN 0.846 nan 8.150 nan 0.000 0.443 390 K N -1.107 119.351 120.400 0.097 0.000 2.580 390 K HA 0.479 4.800 4.320 0.000 0.000 0.258 390 K C -0.885 175.753 176.600 0.063 0.000 0.936 390 K CA -0.502 55.813 56.287 0.047 0.000 0.852 390 K CB 1.019 33.542 32.500 0.038 0.000 1.329 390 K HN 0.359 nan 8.250 nan 0.000 0.430 391 V N 1.566 121.465 119.914 -0.026 0.000 2.834 391 V HA 0.351 4.471 4.120 0.000 0.000 0.301 391 V C 0.355 176.453 176.094 0.006 0.000 1.066 391 V CA -0.244 62.028 62.300 -0.048 0.000 1.052 391 V CB 0.680 32.261 31.823 -0.403 0.000 1.021 391 V HN 0.933 nan 8.190 nan 0.000 0.480 392 L N 2.986 124.248 121.223 0.064 0.000 2.624 392 L HA 0.678 5.018 4.340 0.000 0.000 0.222 392 L C 1.131 178.067 176.870 0.109 0.000 1.046 392 L CA 0.725 55.604 54.840 0.065 0.000 0.872 392 L CB 0.315 42.392 42.059 0.029 0.000 1.190 392 L HN 0.959 nan 8.230 nan 0.000 0.487 393 G N 0.000 108.905 108.800 0.175 0.000 5.446 393 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 393 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 393 G CA 0.000 45.188 45.100 0.147 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925