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_D 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 0.000 174.905 174.900 0.008 0.000 0.946 59 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 60 I N 1.116 121.697 120.570 0.018 0.000 2.710 60 I HA 0.160 4.330 4.170 0.000 0.000 0.286 60 I C 0.396 176.502 176.117 -0.019 0.000 1.181 60 I CA 0.357 61.674 61.300 0.029 0.000 1.430 60 I CB 0.529 38.531 38.000 0.004 0.000 1.367 60 I HN 0.235 nan 8.210 nan 0.000 0.577 61 T N 7.257 121.795 114.554 -0.027 0.000 2.743 61 T HA 0.444 4.794 4.350 0.000 0.000 0.293 61 T C -0.183 174.464 174.700 -0.088 0.000 0.945 61 T CA -0.167 61.904 62.100 -0.047 0.000 1.030 61 T CB 0.833 69.681 68.868 -0.033 0.000 0.912 61 T HN 0.233 nan 8.240 nan 0.000 0.483 62 I N 4.368 124.886 120.570 -0.087 0.000 2.499 62 I HA 0.350 4.520 4.170 0.000 0.000 0.288 62 I C -0.968 175.087 176.117 -0.103 0.000 1.048 62 I CA -1.444 59.787 61.300 -0.116 0.000 1.062 62 I CB 1.586 39.513 38.000 -0.121 0.000 1.238 62 I HN 0.508 nan 8.210 nan 0.000 0.426 63 N N 5.977 124.603 118.700 -0.125 0.000 2.444 63 N HA 0.607 5.347 4.740 0.000 0.000 0.262 63 N C -0.761 174.669 175.510 -0.133 0.000 0.974 63 N CA -0.266 52.720 53.050 -0.107 0.000 0.933 63 N CB 1.793 40.223 38.487 -0.096 0.000 1.137 63 N HN 0.660 nan 8.380 nan 0.000 0.498 64 T N -1.888 112.611 114.554 -0.093 0.000 2.843 64 T HA 0.512 4.862 4.350 0.000 0.000 0.302 64 T C -0.508 174.178 174.700 -0.023 0.000 1.232 64 T CA -0.737 61.312 62.100 -0.085 0.000 1.009 64 T CB 1.770 70.593 68.868 -0.075 0.000 1.254 64 T HN 0.107 nan 8.240 nan 0.000 0.504 65 S N 0.747 116.451 115.700 0.007 0.000 2.500 65 S HA 0.599 5.069 4.470 0.000 0.000 0.301 65 S C -1.460 173.215 174.600 0.125 0.000 1.092 65 S CA -0.687 57.548 58.200 0.058 0.000 1.030 65 S CB 0.744 63.973 63.200 0.048 0.000 1.031 65 S HN 0.846 nan 8.310 nan 0.000 0.483 66 H N 2.441 121.527 119.070 0.027 0.000 2.823 66 H HA 0.672 5.228 4.556 0.000 0.000 0.332 66 H C -1.706 173.648 175.328 0.044 0.000 0.980 66 H CA -0.271 55.802 56.048 0.042 0.000 1.286 66 H CB 1.090 30.864 29.762 0.020 0.000 1.541 66 H HN 0.452 nan 8.280 nan 0.000 0.521 67 V N 4.672 124.550 119.914 -0.061 0.000 3.001 67 V HA 0.454 4.574 4.120 0.000 0.000 0.314 67 V C -0.844 175.183 176.094 -0.111 0.000 1.099 67 V CA -0.525 61.782 62.300 0.011 0.000 0.989 67 V CB 2.396 34.223 31.823 0.007 0.000 1.040 67 V HN 0.870 nan 8.190 nan 0.000 0.434 68 E N 3.349 123.547 120.200 -0.004 0.000 2.288 68 E HA 0.662 5.012 4.350 0.000 0.000 0.268 68 E C -2.061 174.533 176.600 -0.010 0.000 0.885 68 E CA -0.461 55.869 56.400 -0.117 0.000 0.767 68 E CB 2.645 32.405 29.700 0.100 0.000 1.220 68 E HN 0.671 nan 8.360 nan 0.000 0.427 69 Y N -1.372 118.888 120.300 -0.067 0.000 2.689 69 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 69 Y C -1.592 174.339 175.900 0.052 0.000 1.208 69 Y CA -1.417 56.694 58.100 0.018 0.000 1.055 69 Y CB 1.046 39.504 38.460 -0.005 0.000 1.304 69 Y HN 0.238 nan 8.280 nan 0.000 0.455 70 D N 0.320 120.944 120.400 0.374 0.000 2.457 70 D HA 0.646 5.286 4.640 0.000 0.000 0.240 70 D C -0.721 175.762 176.300 0.305 0.000 1.041 70 D CA -0.396 53.794 54.000 0.317 0.000 0.861 70 D CB 2.232 43.182 40.800 0.250 0.000 1.394 70 D HN 0.832 nan 8.370 nan 0.000 0.473 71 T N -2.223 112.506 114.554 0.292 0.000 2.940 71 T HA 0.508 4.858 4.350 0.000 0.000 0.288 71 T C -1.995 172.795 174.700 0.150 0.000 1.045 71 T CA -1.887 60.347 62.100 0.224 0.000 1.018 71 T CB 1.518 70.559 68.868 0.288 0.000 1.151 71 T HN -0.045 nan 8.240 nan 0.000 0.529 72 P HA -0.081 nan 4.420 nan 0.000 0.217 72 P C 1.393 178.732 177.300 0.066 0.000 1.148 72 P CA 1.479 64.624 63.100 0.074 0.000 0.828 72 P CB -0.036 31.697 31.700 0.054 0.000 0.783 73 T N -6.087 108.512 114.554 0.074 0.000 2.971 73 T HA 0.254 4.604 4.350 0.000 0.000 0.252 73 T C 0.744 175.458 174.700 0.024 0.000 1.022 73 T CA -0.325 61.804 62.100 0.047 0.000 0.980 73 T CB 0.339 69.232 68.868 0.042 0.000 1.044 73 T HN -0.039 nan 8.240 nan 0.000 0.501 74 R N 0.193 120.706 120.500 0.022 0.000 2.867 74 R HA 0.565 4.905 4.340 0.000 0.000 0.268 74 R C -1.780 174.423 176.300 -0.162 0.000 1.014 74 R CA -0.820 55.203 56.100 -0.130 0.000 0.946 74 R CB 1.269 31.377 30.300 -0.319 0.000 1.208 74 R HN 0.293 nan 8.270 nan 0.000 0.477 75 H N 0.696 119.547 119.070 -0.366 0.000 2.505 75 H HA 0.404 4.960 4.556 0.000 0.000 0.338 75 H C -1.460 173.575 175.328 -0.488 0.000 1.057 75 H CA -0.401 55.485 56.048 -0.269 0.000 1.202 75 H CB 0.647 30.324 29.762 -0.141 0.000 1.466 75 H HN 0.396 nan 8.280 nan 0.000 0.499 76 Y N 2.576 122.384 120.300 -0.821 0.000 2.409 76 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 76 Y C -0.108 175.287 175.900 -0.840 0.000 1.033 76 Y CA -0.785 56.879 58.100 -0.727 0.000 1.094 76 Y CB 1.961 39.967 38.460 -0.758 0.000 1.210 76 Y HN 0.801 nan 8.280 nan 0.000 0.456 77 A N 2.438 125.061 122.820 -0.328 0.000 2.303 77 A HA 0.561 4.881 4.320 0.000 0.000 0.320 77 A C -1.655 175.779 177.584 -0.249 0.000 1.192 77 A CA -0.540 51.309 52.037 -0.313 0.000 0.821 77 A CB 0.238 19.164 19.000 -0.123 0.000 1.188 77 A HN 0.943 nan 8.150 nan 0.000 0.492 78 H N 1.720 120.522 119.070 -0.447 0.000 2.658 78 H HA 0.578 5.134 4.556 -0.000 0.000 0.337 78 H C -0.676 174.533 175.328 -0.198 0.000 1.009 78 H CA -0.806 55.103 56.048 -0.231 0.000 1.231 78 H CB 1.401 31.105 29.762 -0.098 0.000 1.508 78 H HN 0.615 nan 8.280 nan 0.000 0.517 79 V N 2.224 122.109 119.914 -0.049 0.000 2.716 79 V HA 0.487 4.607 4.120 0.000 0.000 0.304 79 V C -0.215 175.933 176.094 0.090 0.000 1.053 79 V CA -0.684 61.633 62.300 0.029 0.000 0.984 79 V CB 1.670 33.484 31.823 -0.015 0.000 1.021 79 V HN 0.869 nan 8.190 nan 0.000 0.467 80 D N 1.024 121.483 120.400 0.098 0.000 2.970 80 D HA 0.590 5.230 4.640 0.000 0.000 0.230 80 D C -1.203 175.077 176.300 -0.033 0.000 1.276 80 D CA -0.079 53.995 54.000 0.124 0.000 0.910 80 D CB 1.801 42.704 40.800 0.173 0.000 1.590 80 D HN 0.912 nan 8.370 nan 0.000 0.551 81 C N 4.770 123.950 119.300 -0.200 0.000 2.529 81 C HA 0.603 5.063 4.460 0.000 0.000 0.329 81 C C -0.872 174.011 174.990 -0.178 0.000 1.194 81 C CA -1.102 57.660 59.018 -0.428 0.000 1.779 81 C CB 1.992 29.117 27.740 -1.025 0.000 2.322 81 C HN 0.596 nan 8.230 nan 0.000 0.500 82 P HA 0.068 nan 4.420 nan 0.000 0.214 82 P C 0.507 177.851 177.300 0.074 0.000 1.162 82 P CA 1.362 64.464 63.100 0.003 0.000 0.874 82 P CB 0.276 31.966 31.700 -0.017 0.000 0.784 83 G N -2.016 106.802 108.800 0.029 0.000 2.568 83 G HA2 0.192 4.152 3.960 0.000 0.000 0.313 83 G HA3 0.192 4.152 3.960 0.000 0.000 0.313 83 G C 0.527 175.565 174.900 0.230 0.000 1.227 83 G CA -0.288 44.890 45.100 0.130 0.000 0.979 83 G HN 0.147 nan 8.290 nan 0.000 0.486 84 H N 0.583 119.796 119.070 0.238 0.000 2.353 84 H HA -0.207 4.349 4.556 0.000 0.000 0.298 84 H C 2.552 178.006 175.328 0.210 0.000 1.103 84 H CA 2.056 58.294 56.048 0.316 0.000 1.293 84 H CB 0.057 29.930 29.762 0.186 0.000 1.372 84 H HN 0.469 nan 8.280 nan 0.000 0.501 85 A N 0.980 123.755 122.820 -0.074 0.000 1.940 85 A HA -0.189 4.131 4.320 0.000 0.000 0.219 85 A C 2.130 179.579 177.584 -0.224 0.000 1.176 85 A CA 1.817 53.761 52.037 -0.155 0.000 0.631 85 A CB -0.331 18.636 19.000 -0.056 0.000 0.814 85 A HN 0.534 nan 8.150 nan 0.000 0.446 86 D N -1.300 118.977 120.400 -0.205 0.000 2.097 86 D HA -0.147 4.493 4.640 0.000 0.000 0.197 86 D C 1.707 177.777 176.300 -0.383 0.000 0.984 86 D CA 1.395 55.212 54.000 -0.305 0.000 0.826 86 D CB -0.400 40.198 40.800 -0.336 0.000 0.973 86 D HN 0.577 nan 8.370 nan 0.000 0.460 87 Y N 1.435 121.587 120.300 -0.246 0.000 2.128 87 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 87 Y C 2.658 178.368 175.900 -0.317 0.000 1.154 87 Y CA 0.557 58.468 58.100 -0.316 0.000 1.149 87 Y CB -0.832 37.341 38.460 -0.478 0.000 0.976 87 Y HN -0.189 nan 8.280 nan 0.000 0.505 88 V N 0.251 120.039 119.914 -0.210 0.000 2.255 88 V HA -0.352 3.768 4.120 0.000 0.000 0.247 88 V C 2.171 178.127 176.094 -0.231 0.000 1.051 88 V CA 2.223 64.406 62.300 -0.196 0.000 1.018 88 V CB -0.643 31.055 31.823 -0.209 0.000 0.641 88 V HN 0.371 nan 8.190 nan 0.000 0.445 89 K N -0.060 120.125 120.400 -0.358 0.000 2.057 89 K HA -0.165 4.155 4.320 0.000 0.000 0.207 89 K C 2.153 178.584 176.600 -0.282 0.000 1.049 89 K CA 1.494 57.501 56.287 -0.467 0.000 0.931 89 K CB -0.342 31.816 32.500 -0.569 0.000 0.714 89 K HN 0.439 nan 8.250 nan 0.000 0.440 90 N N 0.734 119.292 118.700 -0.237 0.000 2.084 90 N HA -0.108 4.632 4.740 0.000 0.000 0.190 90 N C 1.856 177.295 175.510 -0.118 0.000 1.030 90 N CA 1.315 54.261 53.050 -0.174 0.000 0.849 90 N CB -0.017 38.352 38.487 -0.197 0.000 1.012 90 N HN 0.207 nan 8.380 nan 0.000 0.423 91 M N 0.373 119.913 119.600 -0.100 0.000 2.132 91 M HA -0.101 4.380 4.480 0.000 0.000 0.263 91 M C 2.146 178.411 176.300 -0.057 0.000 1.065 91 M CA 1.230 56.494 55.300 -0.059 0.000 1.122 91 M CB -0.400 32.175 32.600 -0.043 0.000 1.365 91 M HN 0.085 nan 8.290 nan 0.000 0.411 92 I N 0.248 120.776 120.570 -0.070 0.000 2.133 92 I HA -0.242 3.928 4.170 0.000 0.000 0.238 92 I C 2.568 178.632 176.117 -0.088 0.000 1.074 92 I CA 1.818 63.082 61.300 -0.059 0.000 1.342 92 I CB -0.763 37.221 38.000 -0.026 0.000 1.053 92 I HN 0.389 nan 8.210 nan 0.000 0.404 93 T N -1.011 113.483 114.554 -0.100 0.000 3.139 93 T HA 0.013 4.363 4.350 0.000 0.000 0.267 93 T C 1.606 176.255 174.700 -0.084 0.000 1.164 93 T CA 0.660 62.702 62.100 -0.098 0.000 1.075 93 T CB -0.526 68.287 68.868 -0.091 0.000 0.904 93 T HN 0.656 nan 8.240 nan 0.000 0.540 94 G N 0.621 109.378 108.800 -0.072 0.000 2.166 94 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 94 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 94 G C 1.160 176.035 174.900 -0.041 0.000 0.986 94 G CA 0.466 45.537 45.100 -0.049 0.000 0.683 94 G HN 1.113 nan 8.290 nan 0.000 0.527 95 A N -0.211 122.577 122.820 -0.055 0.000 1.883 95 A HA 0.415 4.735 4.320 0.000 0.000 0.217 95 A C 1.889 179.457 177.584 -0.026 0.000 1.186 95 A CA 2.273 54.282 52.037 -0.046 0.000 0.624 95 A CB -0.294 18.666 19.000 -0.067 0.000 0.822 95 A HN 2.126 nan 8.150 nan 0.000 0.444 96 A N 0.923 123.722 122.820 -0.034 0.000 2.412 96 A HA 0.529 4.849 4.320 0.000 0.000 0.334 96 A C -0.130 177.447 177.584 -0.012 0.000 1.419 96 A CA -0.706 51.322 52.037 -0.015 0.000 0.930 96 A CB -0.122 18.857 19.000 -0.036 0.000 1.149 96 A HN 0.589 nan 8.150 nan 0.000 0.515 97 Q N 2.090 121.892 119.800 0.004 0.000 2.261 97 Q HA 0.715 5.055 4.340 0.000 0.000 0.252 97 Q C -0.812 175.197 176.000 0.016 0.000 0.915 97 Q CA -0.144 55.665 55.803 0.009 0.000 0.915 97 Q CB 1.402 30.149 28.738 0.015 0.000 1.204 97 Q HN 0.690 nan 8.270 nan 0.000 0.421 98 M N 1.938 121.551 119.600 0.022 0.000 2.395 98 M HA 0.250 4.730 4.480 0.000 0.000 0.307 98 M C -0.439 175.899 176.300 0.064 0.000 1.091 98 M CA -0.659 54.660 55.300 0.031 0.000 0.919 98 M CB 2.217 34.826 32.600 0.015 0.000 1.662 98 M HN 0.633 nan 8.290 nan 0.000 0.440 99 D N 1.444 121.896 120.400 0.087 0.000 2.333 99 D HA 0.199 4.839 4.640 0.000 0.000 0.208 99 D C 0.609 177.033 176.300 0.208 0.000 0.984 99 D CA 0.655 54.736 54.000 0.135 0.000 0.873 99 D CB 0.856 41.731 40.800 0.125 0.000 0.935 99 D HN 0.814 nan 8.370 nan 0.000 0.521 100 G N -0.375 108.523 108.800 0.163 0.000 2.667 100 G HA2 0.557 4.517 3.960 0.000 0.000 0.294 100 G HA3 0.557 4.517 3.960 0.000 0.000 0.294 100 G C -1.784 173.166 174.900 0.084 0.000 1.467 100 G CA -0.240 44.974 45.100 0.191 0.000 0.852 100 G HN 0.144 nan 8.290 nan 0.000 0.521 101 A N 0.392 123.243 122.820 0.051 0.000 2.380 101 A HA 0.865 5.185 4.320 0.000 0.000 0.315 101 A C -0.689 176.874 177.584 -0.034 0.000 1.101 101 A CA -0.718 51.302 52.037 -0.028 0.000 0.771 101 A CB 1.250 20.212 19.000 -0.064 0.000 1.287 101 A HN 0.737 nan 8.150 nan 0.000 0.436 102 I N 2.130 122.663 120.570 -0.061 0.000 2.330 102 I HA 0.202 4.372 4.170 0.000 0.000 0.286 102 I C -0.707 175.382 176.117 -0.046 0.000 1.025 102 I CA -0.555 60.725 61.300 -0.034 0.000 1.197 102 I CB 1.295 39.284 38.000 -0.018 0.000 1.358 102 I HN 0.546 nan 8.210 nan 0.000 0.467 103 L N 8.914 130.107 121.223 -0.049 0.000 2.315 103 L HA 0.347 4.687 4.340 0.000 0.000 0.283 103 L C -0.408 176.461 176.870 -0.002 0.000 1.089 103 L CA 0.156 54.965 54.840 -0.051 0.000 0.833 103 L CB 0.993 43.003 42.059 -0.081 0.000 1.170 103 L HN 0.270 nan 8.230 nan 0.000 0.442 104 V N 6.368 126.281 119.914 -0.002 0.000 2.394 104 V HA 0.475 4.595 4.120 0.000 0.000 0.282 104 V C -0.299 175.807 176.094 0.019 0.000 1.031 104 V CA -0.519 61.804 62.300 0.039 0.000 0.881 104 V CB 1.597 33.420 31.823 0.000 0.000 0.982 104 V HN 0.542 nan 8.190 nan 0.000 0.451 105 V N 4.454 124.395 119.914 0.045 0.000 2.482 105 V HA 0.603 4.723 4.120 0.000 0.000 0.295 105 V C 0.402 176.511 176.094 0.024 0.000 1.026 105 V CA -0.810 61.496 62.300 0.011 0.000 0.856 105 V CB 1.723 33.543 31.823 -0.005 0.000 1.001 105 V HN 0.963 nan 8.190 nan 0.000 0.424 106 A N 3.598 126.423 122.820 0.008 0.000 2.488 106 A HA 0.600 4.920 4.320 0.000 0.000 0.249 106 A C 1.496 179.079 177.584 -0.003 0.000 1.083 106 A CA 0.484 52.525 52.037 0.006 0.000 0.768 106 A CB 0.649 19.644 19.000 -0.007 0.000 1.017 106 A HN 1.407 nan 8.150 nan 0.000 0.496 107 A N 2.424 125.242 122.820 -0.003 0.000 2.015 107 A HA -0.049 4.271 4.320 0.000 0.000 0.219 107 A C 2.306 179.885 177.584 -0.009 0.000 1.163 107 A CA 2.298 54.330 52.037 -0.008 0.000 0.646 107 A CB -1.075 17.920 19.000 -0.008 0.000 0.806 107 A HN 1.358 nan 8.150 nan 0.000 0.448 108 T N -1.626 112.922 114.554 -0.010 0.000 2.674 108 T HA -0.157 4.193 4.350 0.000 0.000 0.265 108 T C 1.261 175.954 174.700 -0.012 0.000 1.039 108 T CA 1.862 63.956 62.100 -0.011 0.000 1.150 108 T CB -0.472 68.388 68.868 -0.013 0.000 0.864 108 T HN 0.345 nan 8.240 nan 0.000 0.427 109 D N 1.120 121.511 120.400 -0.015 0.000 2.305 109 D HA 0.363 5.003 4.640 0.000 0.000 0.206 109 D C 1.448 177.737 176.300 -0.018 0.000 0.974 109 D CA 1.097 55.086 54.000 -0.017 0.000 0.871 109 D CB -0.357 40.430 40.800 -0.022 0.000 0.947 109 D HN 0.817 nan 8.370 nan 0.000 0.516 110 G N 0.814 109.604 108.800 -0.017 0.000 2.796 110 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 110 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 110 G C -2.432 172.454 174.900 -0.024 0.000 1.381 110 G CA -0.982 44.108 45.100 -0.017 0.000 0.867 110 G HN 0.044 nan 8.290 nan 0.000 0.552 111 P HA 0.364 nan 4.420 nan 0.000 0.269 111 P C 0.370 177.646 177.300 -0.041 0.000 1.211 111 P CA 0.392 63.474 63.100 -0.030 0.000 0.781 111 P CB 0.335 32.027 31.700 -0.014 0.000 0.877 112 M N 1.066 120.628 119.600 -0.063 0.000 2.843 112 M HA 0.269 4.749 4.480 0.000 0.000 0.273 112 M C -1.949 174.290 176.300 -0.103 0.000 1.286 112 M CA -2.157 53.097 55.300 -0.076 0.000 0.807 112 M CB 0.846 33.393 32.600 -0.087 0.000 1.684 112 M HN 0.044 nan 8.290 nan 0.000 0.458 113 P HA -0.145 nan 4.420 nan 0.000 0.213 113 P C 1.115 178.279 177.300 -0.226 0.000 1.170 113 P CA 1.822 64.839 63.100 -0.138 0.000 0.902 113 P CB 0.061 31.679 31.700 -0.137 0.000 0.789 114 Q N -1.214 118.386 119.800 -0.333 0.000 2.181 114 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 114 Q C 2.081 177.738 176.000 -0.572 0.000 0.980 114 Q CA 1.817 57.285 55.803 -0.557 0.000 0.862 114 Q CB -0.910 27.481 28.738 -0.578 0.000 0.905 114 Q HN 0.307 nan 8.270 nan 0.000 0.429 115 T N 0.653 115.004 114.554 -0.339 0.000 2.684 115 T HA -0.222 4.128 4.350 0.000 0.000 0.267 115 T C 1.703 176.307 174.700 -0.161 0.000 1.036 115 T CA 1.638 63.603 62.100 -0.225 0.000 1.148 115 T CB -0.209 68.584 68.868 -0.126 0.000 0.863 115 T HN 0.342 nan 8.240 nan 0.000 0.436 116 R N 0.958 121.384 120.500 -0.124 0.000 2.066 116 R HA -0.054 4.286 4.340 0.000 0.000 0.232 116 R C 2.371 178.577 176.300 -0.157 0.000 1.131 116 R CA 1.694 57.747 56.100 -0.078 0.000 0.955 116 R CB -0.208 30.104 30.300 0.020 0.000 0.851 116 R HN 0.443 nan 8.270 nan 0.000 0.432 117 E N -0.709 119.413 120.200 -0.130 0.000 2.085 117 E HA -0.227 4.123 4.350 0.000 0.000 0.194 117 E C 1.795 178.440 176.600 0.074 0.000 0.994 117 E CA 1.417 57.794 56.400 -0.039 0.000 0.801 117 E CB 0.022 29.720 29.700 -0.003 0.000 0.743 117 E HN 0.484 nan 8.360 nan 0.000 0.453 118 H N 0.254 119.286 119.070 -0.064 0.000 2.353 118 H HA -0.099 4.457 4.556 0.000 0.000 0.300 118 H C 2.147 177.401 175.328 -0.122 0.000 1.090 118 H CA 1.251 57.248 56.048 -0.085 0.000 1.327 118 H CB -0.357 29.312 29.762 -0.156 0.000 1.383 118 H HN 0.244 nan 8.280 nan 0.000 0.508 119 I N -0.099 120.440 120.570 -0.052 0.000 2.208 119 I HA -0.250 3.920 4.170 0.000 0.000 0.245 119 I C 2.410 178.437 176.117 -0.150 0.000 1.097 119 I CA 0.860 62.091 61.300 -0.116 0.000 1.363 119 I CB -0.264 37.643 38.000 -0.155 0.000 1.051 119 I HN 0.150 nan 8.210 nan 0.000 0.413 120 L N 0.971 121.936 121.223 -0.431 0.000 2.012 120 L HA -0.199 4.141 4.340 0.000 0.000 0.210 120 L C 2.315 179.146 176.870 -0.064 0.000 1.073 120 L CA 1.827 56.425 54.840 -0.405 0.000 0.748 120 L CB -0.704 41.127 42.059 -0.380 0.000 0.891 120 L HN 0.131 nan 8.230 nan 0.000 0.431 121 L N -0.593 120.624 121.223 -0.011 0.000 2.079 121 L HA -0.175 4.165 4.340 0.000 0.000 0.210 121 L C 2.447 179.349 176.870 0.054 0.000 1.081 121 L CA 1.380 56.244 54.840 0.039 0.000 0.752 121 L CB -1.145 40.944 42.059 0.050 0.000 0.896 121 L HN 0.514 nan 8.230 nan 0.000 0.433 122 G N -0.522 108.321 108.800 0.073 0.000 2.446 122 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 122 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 122 G C 1.625 176.656 174.900 0.219 0.000 1.168 122 G CA 0.921 46.104 45.100 0.139 0.000 0.771 122 G HN 0.219 nan 8.290 nan 0.000 0.551 123 R N -0.141 120.503 120.500 0.241 0.000 2.080 123 R HA -0.074 4.266 4.340 0.000 0.000 0.236 123 R C 2.757 179.084 176.300 0.046 0.000 1.137 123 R CA 1.657 57.801 56.100 0.073 0.000 0.943 123 R CB -0.478 29.830 30.300 0.015 0.000 0.846 123 R HN 0.231 nan 8.270 nan 0.000 0.431 124 Q N -0.070 119.768 119.800 0.063 0.000 2.014 124 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 124 Q C 2.061 178.095 176.000 0.057 0.000 0.993 124 Q CA 2.192 58.032 55.803 0.063 0.000 0.850 124 Q CB -0.698 28.084 28.738 0.072 0.000 0.916 124 Q HN 0.482 nan 8.270 nan 0.000 0.417 125 V N -3.379 116.567 119.914 0.053 0.000 3.573 125 V HA 0.356 4.476 4.120 0.000 0.000 0.270 125 V C 1.090 177.204 176.094 0.035 0.000 1.221 125 V CA 1.040 63.363 62.300 0.038 0.000 1.163 125 V CB -0.291 31.545 31.823 0.022 0.000 0.847 125 V HN 0.443 nan 8.190 nan 0.000 0.468 126 G N -0.218 108.607 108.800 0.042 0.000 2.131 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.201 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.201 126 G C -0.082 174.846 174.900 0.047 0.000 1.000 126 G CA -0.133 44.985 45.100 0.031 0.000 0.680 126 G HN 0.780 nan 8.290 nan 0.000 0.514 127 V N 2.195 122.166 119.914 0.094 0.000 2.415 127 V HA 0.216 4.336 4.120 0.000 0.000 0.267 127 V C 0.279 176.456 176.094 0.138 0.000 1.042 127 V CA -0.317 62.045 62.300 0.103 0.000 1.000 127 V CB 1.210 33.092 31.823 0.098 0.000 1.015 127 V HN 0.290 nan 8.190 nan 0.000 0.478 128 P HA -0.057 nan 4.420 nan 0.000 0.219 128 P C -0.280 176.700 177.300 -0.532 0.000 1.150 128 P CA 1.128 64.051 63.100 -0.295 0.000 0.814 128 P CB 0.297 31.728 31.700 -0.450 0.000 0.787 129 Y N -1.044 119.368 120.300 0.187 0.000 2.524 129 Y HA 0.573 5.123 4.550 -0.000 0.000 0.347 129 Y C 0.321 176.266 175.900 0.074 0.000 1.005 129 Y CA -1.076 57.133 58.100 0.181 0.000 1.025 129 Y CB 1.956 40.496 38.460 0.133 0.000 1.275 129 Y HN -0.313 nan 8.280 nan 0.000 0.460 130 I N 3.801 124.495 120.570 0.206 0.000 2.534 130 I HA 0.438 4.608 4.170 0.000 0.000 0.288 130 I C -1.061 175.049 176.117 -0.012 0.000 1.077 130 I CA -0.577 60.701 61.300 -0.037 0.000 1.051 130 I CB 2.024 39.797 38.000 -0.379 0.000 1.234 130 I HN 0.465 nan 8.210 nan 0.000 0.425 131 I N 5.874 126.417 120.570 -0.046 0.000 2.525 131 I HA 0.491 4.661 4.170 0.000 0.000 0.301 131 I C -0.520 175.526 176.117 -0.118 0.000 0.992 131 I CA -0.950 60.253 61.300 -0.162 0.000 1.162 131 I CB 2.271 40.218 38.000 -0.088 0.000 1.332 131 I HN 0.160 nan 8.210 nan 0.000 0.458 132 V N 5.273 125.094 119.914 -0.156 0.000 2.581 132 V HA 0.380 4.500 4.120 0.000 0.000 0.303 132 V C -0.945 175.149 176.094 -0.001 0.000 1.041 132 V CA -0.687 61.569 62.300 -0.072 0.000 0.907 132 V CB 1.914 33.676 31.823 -0.101 0.000 0.994 132 V HN 0.450 nan 8.190 nan 0.000 0.442 133 F N 4.770 124.675 119.950 -0.074 0.000 2.500 133 F HA 0.561 5.088 4.527 0.000 0.000 0.349 133 F C -0.465 175.312 175.800 -0.038 0.000 1.127 133 F CA -0.682 57.292 58.000 -0.043 0.000 0.998 133 F CB 1.057 40.042 39.000 -0.025 0.000 1.237 133 F HN 0.322 nan 8.300 nan 0.000 0.439 134 L N 5.845 126.973 121.223 -0.157 0.000 2.385 134 L HA 0.175 4.515 4.340 0.000 0.000 0.281 134 L C 0.034 176.879 176.870 -0.042 0.000 1.106 134 L CA -0.046 54.752 54.840 -0.071 0.000 0.856 134 L CB 0.091 42.085 42.059 -0.109 0.000 1.186 134 L HN 0.612 nan 8.230 nan 0.000 0.453 135 N N 2.915 121.705 118.700 0.150 0.000 2.476 135 N HA 0.249 4.989 4.740 0.000 0.000 0.276 135 N C -0.173 175.359 175.510 0.037 0.000 1.204 135 N CA -0.437 52.736 53.050 0.204 0.000 0.974 135 N CB 0.851 39.472 38.487 0.224 0.000 1.204 135 N HN 0.359 nan 8.380 nan 0.000 0.543 136 K N -0.196 120.190 120.400 -0.023 0.000 3.129 136 K HA -0.194 4.126 4.320 0.000 0.000 0.273 136 K C 0.189 176.735 176.600 -0.091 0.000 1.123 136 K CA 0.347 56.582 56.287 -0.087 0.000 0.800 136 K CB -2.165 30.307 32.500 -0.047 0.000 1.238 136 K HN 0.465 nan 8.250 nan 0.000 0.492 137 C N 1.481 120.715 119.300 -0.110 0.000 2.491 137 C HA -0.056 4.404 4.460 0.000 0.000 0.277 137 C C 1.942 176.951 174.990 0.032 0.000 1.455 137 C CA 0.805 59.821 59.018 -0.004 0.000 1.758 137 C CB -0.721 27.081 27.740 0.102 0.000 1.745 137 C HN 0.600 nan 8.230 nan 0.000 0.558 138 D N -0.089 120.195 120.400 -0.193 0.000 2.352 138 D HA -0.064 4.576 4.640 0.000 0.000 0.232 138 D C 1.542 177.844 176.300 0.004 0.000 1.055 138 D CA 0.677 54.630 54.000 -0.078 0.000 0.891 138 D CB -0.109 40.470 40.800 -0.368 0.000 0.897 138 D HN 0.372 nan 8.370 nan 0.000 0.529 139 M N 0.151 119.747 119.600 -0.008 0.000 2.838 139 M HA 0.143 4.623 4.480 0.000 0.000 0.251 139 M C 0.878 177.193 176.300 0.024 0.000 1.393 139 M CA 0.204 55.506 55.300 0.003 0.000 1.196 139 M CB 0.278 32.867 32.600 -0.018 0.000 1.276 139 M HN -0.191 nan 8.290 nan 0.000 0.541 140 V N 2.671 122.603 119.914 0.030 0.000 3.083 140 V HA 0.162 4.282 4.120 0.000 0.000 0.306 140 V C -0.029 176.097 176.094 0.054 0.000 1.077 140 V CA -0.042 62.278 62.300 0.033 0.000 1.073 140 V CB 1.056 32.894 31.823 0.025 0.000 1.081 140 V HN 0.568 nan 8.190 nan 0.000 0.474 141 D N -1.109 119.315 120.400 0.040 0.000 3.091 141 D HA 0.108 4.748 4.640 0.000 0.000 0.306 141 D C -0.688 175.627 176.300 0.024 0.000 1.660 141 D CA -0.283 53.742 54.000 0.041 0.000 0.795 141 D CB -0.178 40.646 40.800 0.040 0.000 1.331 141 D HN 0.379 nan 8.370 nan 0.000 0.490 142 D N 0.929 121.341 120.400 0.020 0.000 2.420 142 D HA 0.153 4.793 4.640 0.000 0.000 0.255 142 D C 0.950 177.255 176.300 0.008 0.000 1.185 142 D CA -0.267 53.740 54.000 0.011 0.000 0.904 142 D CB 1.608 42.413 40.800 0.008 0.000 1.102 142 D HN -0.076 nan 8.370 nan 0.000 0.534 143 E N 2.168 122.371 120.200 0.006 0.000 2.136 143 E HA -0.254 4.096 4.350 0.000 0.000 0.202 143 E C 1.410 178.010 176.600 -0.001 0.000 1.019 143 E CA 1.518 57.920 56.400 0.002 0.000 0.819 143 E CB 0.176 29.875 29.700 -0.002 0.000 0.739 143 E HN 0.674 nan 8.360 nan 0.000 0.458 144 E N -0.435 119.765 120.200 -0.000 0.000 2.077 144 E HA -0.184 4.166 4.350 0.000 0.000 0.193 144 E C 2.127 178.725 176.600 -0.002 0.000 0.989 144 E CA 1.077 57.476 56.400 -0.002 0.000 0.800 144 E CB -0.125 29.575 29.700 -0.001 0.000 0.746 144 E HN 0.297 nan 8.360 nan 0.000 0.452 145 L N 0.706 121.929 121.223 -0.000 0.000 1.989 145 L HA -0.250 4.090 4.340 0.000 0.000 0.211 145 L C 2.674 179.543 176.870 -0.003 0.000 1.071 145 L CA 1.090 55.929 54.840 -0.001 0.000 0.749 145 L CB -0.595 41.465 42.059 0.002 0.000 0.890 145 L HN 0.269 nan 8.230 nan 0.000 0.431 146 L N -0.520 120.702 121.223 -0.002 0.000 1.989 146 L HA -0.212 4.128 4.340 0.000 0.000 0.211 146 L C 2.792 179.655 176.870 -0.012 0.000 1.071 146 L CA 1.302 56.138 54.840 -0.007 0.000 0.749 146 L CB -0.821 41.236 42.059 -0.003 0.000 0.890 146 L HN 0.346 nan 8.230 nan 0.000 0.431 147 E N 0.153 120.347 120.200 -0.010 0.000 2.130 147 E HA -0.232 4.118 4.350 0.000 0.000 0.196 147 E C 2.221 178.815 176.600 -0.011 0.000 0.998 147 E CA 1.147 57.540 56.400 -0.012 0.000 0.806 147 E CB -0.290 29.404 29.700 -0.009 0.000 0.738 147 E HN 0.332 nan 8.360 nan 0.000 0.459 148 L N 0.498 121.716 121.223 -0.009 0.000 2.005 148 L HA -0.125 4.215 4.340 0.000 0.000 0.207 148 L C 2.635 179.500 176.870 -0.009 0.000 1.072 148 L CA 1.004 55.840 54.840 -0.007 0.000 0.744 148 L CB -1.402 40.654 42.059 -0.005 0.000 0.895 148 L HN -0.039 nan 8.230 nan 0.000 0.433 149 V N -0.213 119.694 119.914 -0.011 0.000 2.282 149 V HA -0.312 3.808 4.120 0.000 0.000 0.249 149 V C 2.467 178.551 176.094 -0.016 0.000 1.057 149 V CA 1.724 64.016 62.300 -0.013 0.000 1.032 149 V CB -0.712 31.102 31.823 -0.015 0.000 0.645 149 V HN 0.482 nan 8.190 nan 0.000 0.447 150 E N -0.123 120.064 120.200 -0.022 0.000 2.049 150 E HA -0.274 4.076 4.350 0.000 0.000 0.198 150 E C 2.254 178.843 176.600 -0.019 0.000 1.007 150 E CA 1.865 58.248 56.400 -0.028 0.000 0.809 150 E CB -0.313 29.367 29.700 -0.033 0.000 0.749 150 E HN 0.564 nan 8.360 nan 0.000 0.450 151 M N 0.480 120.072 119.600 -0.013 0.000 2.106 151 M HA -0.219 4.261 4.480 0.000 0.000 0.259 151 M C 2.263 178.562 176.300 -0.001 0.000 1.068 151 M CA 1.527 56.823 55.300 -0.007 0.000 1.100 151 M CB -0.370 32.226 32.600 -0.005 0.000 1.351 151 M HN 0.073 nan 8.290 nan 0.000 0.404 152 E N 0.072 120.270 120.200 -0.002 0.000 2.023 152 E HA -0.189 4.161 4.350 0.000 0.000 0.196 152 E C 1.942 178.549 176.600 0.011 0.000 1.003 152 E CA 1.850 58.252 56.400 0.003 0.000 0.809 152 E CB -0.060 29.640 29.700 -0.000 0.000 0.755 152 E HN 0.267 nan 8.360 nan 0.000 0.449 153 V N 0.968 120.884 119.914 0.004 0.000 2.287 153 V HA -0.303 3.817 4.120 0.000 0.000 0.248 153 V C 2.254 178.360 176.094 0.020 0.000 1.053 153 V CA 2.098 64.402 62.300 0.008 0.000 1.027 153 V CB -0.570 31.245 31.823 -0.014 0.000 0.646 153 V HN 0.250 nan 8.190 nan 0.000 0.447 154 R N -0.288 120.217 120.500 0.009 0.000 2.120 154 R HA -0.193 4.147 4.340 0.000 0.000 0.234 154 R C 2.312 178.636 176.300 0.040 0.000 1.123 154 R CA 1.630 57.741 56.100 0.019 0.000 0.975 154 R CB -0.258 30.045 30.300 0.005 0.000 0.866 154 R HN 0.604 nan 8.270 nan 0.000 0.446 155 E N 0.531 120.749 120.200 0.030 0.000 2.046 155 E HA -0.157 4.193 4.350 0.000 0.000 0.190 155 E C 1.823 178.449 176.600 0.043 0.000 0.982 155 E CA 0.596 57.012 56.400 0.026 0.000 0.800 155 E CB -0.022 29.686 29.700 0.012 0.000 0.756 155 E HN 0.025 nan 8.360 nan 0.000 0.449 156 L N 0.903 122.166 121.223 0.066 0.000 2.043 156 L HA -0.198 4.142 4.340 0.000 0.000 0.212 156 L C 1.872 178.885 176.870 0.239 0.000 1.075 156 L CA 1.642 56.561 54.840 0.132 0.000 0.752 156 L CB -0.570 41.563 42.059 0.122 0.000 0.891 156 L HN 0.204 nan 8.230 nan 0.000 0.432 157 L N -1.540 119.801 121.223 0.196 0.000 2.027 157 L HA -0.172 4.168 4.340 0.000 0.000 0.206 157 L C 2.435 179.489 176.870 0.307 0.000 1.074 157 L CA 1.299 56.312 54.840 0.290 0.000 0.745 157 L CB -0.640 41.528 42.059 0.181 0.000 0.898 157 L HN 0.172 nan 8.230 nan 0.000 0.433 158 S N -0.562 115.235 115.700 0.162 0.000 2.383 158 S HA -0.245 4.225 4.470 0.000 0.000 0.229 158 S C 1.894 176.503 174.600 0.015 0.000 1.030 158 S CA 1.196 59.451 58.200 0.092 0.000 1.002 158 S CB -0.268 62.961 63.200 0.048 0.000 0.829 158 S HN 0.448 nan 8.310 nan 0.000 0.467 159 Q N -0.524 119.243 119.800 -0.055 0.000 2.181 159 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 159 Q C 0.516 176.232 176.000 -0.474 0.000 0.980 159 Q CA 1.309 56.931 55.803 -0.302 0.000 0.862 159 Q CB -0.203 28.250 28.738 -0.474 0.000 0.905 159 Q HN 0.672 nan 8.270 nan 0.000 0.429 160 Y N -0.034 120.310 120.300 0.073 0.000 2.708 160 Y HA 0.108 4.658 4.550 0.000 0.000 0.287 160 Y C -0.300 175.524 175.900 -0.127 0.000 1.145 160 Y CA -0.280 57.837 58.100 0.028 0.000 1.249 160 Y CB 0.405 38.947 38.460 0.136 0.000 1.152 160 Y HN 0.071 nan 8.280 nan 0.000 0.532 161 D N -1.344 119.042 120.400 -0.025 0.000 3.099 161 D HA -0.210 4.430 4.640 0.000 0.000 0.213 161 D C -0.636 175.561 176.300 -0.173 0.000 1.121 161 D CA 0.683 54.610 54.000 -0.122 0.000 0.951 161 D CB -1.501 39.188 40.800 -0.186 0.000 1.102 161 D HN 0.221 nan 8.370 nan 0.000 0.423 162 F N 0.894 120.897 119.950 0.087 0.000 2.399 162 F HA 0.309 4.836 4.527 -0.000 0.000 0.334 162 F C -1.439 174.410 175.800 0.081 0.000 1.097 162 F CA -2.185 55.865 58.000 0.084 0.000 1.076 162 F CB 0.605 39.667 39.000 0.102 0.000 1.162 162 F HN -0.295 nan 8.300 nan 0.000 0.495 163 P HA 0.004 nan 4.420 nan 0.000 0.238 163 P C 0.927 178.326 177.300 0.165 0.000 1.679 163 P CA 0.385 63.602 63.100 0.195 0.000 1.080 163 P CB -0.275 31.554 31.700 0.216 0.000 1.961 164 G N 2.039 110.923 108.800 0.141 0.000 2.549 164 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 164 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 164 G C 1.093 176.022 174.900 0.048 0.000 1.100 164 G CA 0.509 45.663 45.100 0.090 0.000 0.739 164 G HN 0.294 nan 8.290 nan 0.000 0.577 165 D N 0.530 120.963 120.400 0.055 0.000 2.197 165 D HA -0.030 4.610 4.640 0.000 0.000 0.212 165 D C 1.489 177.807 176.300 0.029 0.000 0.963 165 D CA 0.622 54.642 54.000 0.034 0.000 0.864 165 D CB -0.106 40.717 40.800 0.038 0.000 1.009 165 D HN 0.167 nan 8.370 nan 0.000 0.479 166 D N 0.597 121.036 120.400 0.064 0.000 2.349 166 D HA -0.014 4.626 4.640 0.000 0.000 0.224 166 D C 0.228 176.536 176.300 0.013 0.000 1.029 166 D CA 0.351 54.397 54.000 0.077 0.000 0.879 166 D CB -0.001 40.895 40.800 0.160 0.000 0.906 166 D HN -0.013 nan 8.370 nan 0.000 0.528 167 T N 2.959 117.491 114.554 -0.037 0.000 2.853 167 T HA 0.182 4.532 4.350 0.000 0.000 0.298 167 T C -2.342 172.128 174.700 -0.383 0.000 0.978 167 T CA -0.972 61.001 62.100 -0.211 0.000 1.152 167 T CB 1.294 70.098 68.868 -0.107 0.000 0.914 167 T HN -0.063 nan 8.240 nan 0.000 0.539 168 P HA 0.387 nan 4.420 nan 0.000 0.275 168 P C -0.687 176.252 177.300 -0.602 0.000 1.227 168 P CA -0.236 62.344 63.100 -0.866 0.000 0.781 168 P CB 0.519 31.219 31.700 -1.666 0.000 0.906 169 I N 2.337 122.640 120.570 -0.446 0.000 2.500 169 I HA 0.257 4.427 4.170 0.000 0.000 0.286 169 I C -0.615 175.371 176.117 -0.219 0.000 1.063 169 I CA -1.020 60.115 61.300 -0.274 0.000 1.062 169 I CB 2.114 40.006 38.000 -0.179 0.000 1.223 169 I HN -0.043 nan 8.210 nan 0.000 0.435 170 V N 6.469 126.254 119.914 -0.214 0.000 2.532 170 V HA 0.459 4.579 4.120 0.000 0.000 0.295 170 V C 0.181 176.038 176.094 -0.395 0.000 1.041 170 V CA -0.682 61.492 62.300 -0.210 0.000 0.926 170 V CB 1.815 33.553 31.823 -0.141 0.000 0.992 170 V HN 0.648 nan 8.190 nan 0.000 0.457 171 R N 2.812 123.149 120.500 -0.272 0.000 2.229 171 R HA 0.714 5.054 4.340 0.000 0.000 0.332 171 R C 0.214 176.396 176.300 -0.197 0.000 0.989 171 R CA -0.201 55.759 56.100 -0.235 0.000 0.842 171 R CB 1.662 31.921 30.300 -0.068 0.000 1.119 171 R HN 0.952 nan 8.270 nan 0.000 0.456 172 G N 0.005 108.610 108.800 -0.324 0.000 2.815 172 G HA2 0.403 4.363 3.960 0.000 0.000 0.305 172 G HA3 0.403 4.363 3.960 0.000 0.000 0.305 172 G C -1.457 173.413 174.900 -0.049 0.000 1.277 172 G CA -0.432 44.671 45.100 0.004 0.000 0.795 172 G HN 0.354 nan 8.290 nan 0.000 0.528 173 S N -1.175 114.466 115.700 -0.098 0.000 2.737 173 S HA 0.553 5.023 4.470 0.000 0.000 0.269 173 S C 0.923 175.428 174.600 -0.160 0.000 1.150 173 S CA 0.718 58.680 58.200 -0.396 0.000 1.077 173 S CB 1.055 63.468 63.200 -1.311 0.000 1.075 173 S HN 1.705 nan 8.310 nan 0.000 0.476 174 A N 4.526 127.312 122.820 -0.057 0.000 1.972 174 A HA 0.059 4.379 4.320 0.000 0.000 0.219 174 A C 1.854 179.358 177.584 -0.133 0.000 1.169 174 A CA 1.343 53.307 52.037 -0.122 0.000 0.635 174 A CB -0.574 18.311 19.000 -0.192 0.000 0.810 174 A HN 0.844 nan 8.150 nan 0.000 0.446 175 L N -0.306 120.818 121.223 -0.165 0.000 1.973 175 L HA -0.090 4.250 4.340 0.000 0.000 0.208 175 L C 2.179 178.959 176.870 -0.150 0.000 1.073 175 L CA 2.054 56.805 54.840 -0.147 0.000 0.746 175 L CB -0.687 41.282 42.059 -0.149 0.000 0.891 175 L HN 0.137 nan 8.230 nan 0.000 0.433 176 K N 0.009 120.251 120.400 -0.263 0.000 2.044 176 K HA -0.127 4.193 4.320 0.000 0.000 0.210 176 K C 2.093 178.677 176.600 -0.028 0.000 1.049 176 K CA 1.555 57.722 56.287 -0.200 0.000 0.927 176 K CB -0.958 31.206 32.500 -0.559 0.000 0.713 176 K HN 0.485 nan 8.250 nan 0.000 0.443 177 A N 1.155 123.965 122.820 -0.017 0.000 1.908 177 A HA -0.179 4.141 4.320 0.000 0.000 0.218 177 A C 2.191 179.790 177.584 0.025 0.000 1.181 177 A CA 1.424 53.510 52.037 0.081 0.000 0.627 177 A CB -0.546 18.505 19.000 0.085 0.000 0.818 177 A HN 0.227 nan 8.150 nan 0.000 0.445 178 L N 0.002 121.211 121.223 -0.023 0.000 2.141 178 L HA -0.072 4.268 4.340 0.000 0.000 0.209 178 L C 2.034 178.895 176.870 -0.014 0.000 1.094 178 L CA 2.015 56.836 54.840 -0.032 0.000 0.763 178 L CB -0.572 41.454 42.059 -0.055 0.000 0.908 178 L HN 0.510 nan 8.230 nan 0.000 0.437 179 E N -1.173 119.024 120.200 -0.006 0.000 2.347 179 E HA 0.055 4.405 4.350 0.000 0.000 0.196 179 E C 1.501 178.117 176.600 0.027 0.000 1.008 179 E CA 0.648 57.052 56.400 0.007 0.000 0.852 179 E CB -0.039 29.665 29.700 0.008 0.000 0.783 179 E HN 0.633 nan 8.360 nan 0.000 0.505 180 G N 1.664 110.490 108.800 0.043 0.000 2.284 180 G HA2 -0.231 3.729 3.960 0.000 0.000 0.201 180 G HA3 -0.231 3.729 3.960 0.000 0.000 0.201 180 G C 0.071 175.017 174.900 0.077 0.000 0.998 180 G CA -0.079 45.050 45.100 0.049 0.000 0.651 180 G HN 0.292 nan 8.290 nan 0.000 0.489 181 D N 1.773 122.245 120.400 0.120 0.000 2.455 181 D HA 0.425 5.065 4.640 0.000 0.000 0.265 181 D C 1.671 178.061 176.300 0.152 0.000 1.284 181 D CA 0.851 54.950 54.000 0.164 0.000 0.944 181 D CB 0.660 41.655 40.800 0.325 0.000 1.121 181 D HN 0.618 nan 8.370 nan 0.000 0.525 182 A N 4.489 127.352 122.820 0.072 0.000 2.070 182 A HA -0.183 4.137 4.320 0.000 0.000 0.220 182 A C 1.939 179.528 177.584 0.008 0.000 1.159 182 A CA 1.234 53.297 52.037 0.043 0.000 0.656 182 A CB -0.358 18.651 19.000 0.014 0.000 0.800 182 A HN 0.745 nan 8.150 nan 0.000 0.453 183 E N -1.247 118.918 120.200 -0.060 0.000 2.204 183 E HA -0.202 4.148 4.350 0.000 0.000 0.194 183 E C 1.552 178.013 176.600 -0.231 0.000 0.989 183 E CA 1.138 57.411 56.400 -0.211 0.000 0.824 183 E CB -0.131 29.349 29.700 -0.367 0.000 0.756 183 E HN 0.875 nan 8.360 nan 0.000 0.477 184 W N 0.788 122.094 121.300 0.009 0.000 2.630 184 W HA 0.106 4.766 4.660 -0.000 0.000 0.271 184 W C 2.145 178.684 176.519 0.032 0.000 1.244 184 W CA -0.118 57.241 57.345 0.023 0.000 1.353 184 W CB 0.323 29.801 29.460 0.030 0.000 1.080 184 W HN 0.041 nan 8.180 nan 0.000 0.594 185 E N 0.715 121.060 120.200 0.243 0.000 2.153 185 E HA -0.208 4.142 4.350 0.000 0.000 0.194 185 E C 2.274 178.938 176.600 0.107 0.000 0.988 185 E CA 1.158 57.643 56.400 0.142 0.000 0.811 185 E CB -0.338 29.412 29.700 0.084 0.000 0.746 185 E HN 0.257 nan 8.360 nan 0.000 0.466 186 A N 2.167 125.036 122.820 0.082 0.000 1.908 186 A HA -0.233 4.087 4.320 0.000 0.000 0.218 186 A C 1.986 179.610 177.584 0.068 0.000 1.181 186 A CA 1.438 53.500 52.037 0.041 0.000 0.627 186 A CB -0.232 18.764 19.000 -0.008 0.000 0.818 186 A HN 0.004 nan 8.150 nan 0.000 0.445 187 K N -0.183 120.293 120.400 0.127 0.000 2.147 187 K HA -0.050 4.270 4.320 0.000 0.000 0.205 187 K C 1.769 178.491 176.600 0.204 0.000 1.049 187 K CA 0.840 57.218 56.287 0.151 0.000 0.936 187 K CB -0.632 31.991 32.500 0.205 0.000 0.722 187 K HN 0.471 nan 8.250 nan 0.000 0.446 188 I N 1.415 122.110 120.570 0.209 0.000 2.226 188 I HA -0.204 3.966 4.170 0.000 0.000 0.245 188 I C 2.336 178.501 176.117 0.081 0.000 1.100 188 I CA 1.105 62.503 61.300 0.163 0.000 1.374 188 I CB -1.099 36.944 38.000 0.071 0.000 1.057 188 I HN 0.057 nan 8.210 nan 0.000 0.413 189 L N 0.114 121.366 121.223 0.049 0.000 2.131 189 L HA -0.195 4.145 4.340 0.000 0.000 0.210 189 L C 2.518 179.385 176.870 -0.006 0.000 1.092 189 L CA 1.171 56.018 54.840 0.011 0.000 0.759 189 L CB -0.504 41.556 42.059 0.001 0.000 0.903 189 L HN 0.338 nan 8.230 nan 0.000 0.435 190 E N 0.459 120.666 120.200 0.012 0.000 2.072 190 E HA -0.257 4.093 4.350 0.000 0.000 0.191 190 E C 2.205 178.813 176.600 0.013 0.000 0.985 190 E CA 0.982 57.356 56.400 -0.044 0.000 0.801 190 E CB 0.051 29.762 29.700 0.018 0.000 0.750 190 E HN 0.284 nan 8.360 nan 0.000 0.452 191 L N 0.942 122.268 121.223 0.171 0.000 2.017 191 L HA -0.111 4.229 4.340 0.000 0.000 0.208 191 L C 2.254 179.220 176.870 0.160 0.000 1.073 191 L CA 2.270 57.276 54.840 0.277 0.000 0.745 191 L CB -0.775 41.467 42.059 0.305 0.000 0.894 191 L HN 0.114 nan 8.230 nan 0.000 0.432 192 A N -0.482 122.369 122.820 0.052 0.000 1.940 192 A HA -0.095 4.225 4.320 0.000 0.000 0.219 192 A C 2.334 179.929 177.584 0.019 0.000 1.176 192 A CA 1.585 53.624 52.037 0.003 0.000 0.631 192 A CB -1.602 17.389 19.000 -0.014 0.000 0.814 192 A HN 0.563 nan 8.150 nan 0.000 0.446 193 G N -1.320 107.449 108.800 -0.052 0.000 2.418 193 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 193 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 193 G C 1.286 176.122 174.900 -0.106 0.000 1.158 193 G CA 1.057 46.077 45.100 -0.133 0.000 0.771 193 G HN 0.415 nan 8.290 nan 0.000 0.545 194 F N 0.709 120.685 119.950 0.044 0.000 2.234 194 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 194 F C 2.587 178.446 175.800 0.099 0.000 1.087 194 F CA 0.352 58.386 58.000 0.056 0.000 1.340 194 F CB -0.404 38.594 39.000 -0.004 0.000 1.031 194 F HN 0.024 nan 8.300 nan 0.000 0.500 195 L N -0.473 120.891 121.223 0.235 0.000 2.046 195 L HA -0.236 4.104 4.340 0.000 0.000 0.208 195 L C 2.110 179.129 176.870 0.248 0.000 1.077 195 L CA 1.325 56.262 54.840 0.162 0.000 0.747 195 L CB -0.628 41.369 42.059 -0.103 0.000 0.896 195 L HN 0.035 nan 8.230 nan 0.000 0.432 196 D N -0.584 119.953 120.400 0.228 0.000 2.117 196 D HA -0.130 4.510 4.640 0.000 0.000 0.198 196 D C 2.380 178.769 176.300 0.147 0.000 0.982 196 D CA 1.763 55.895 54.000 0.218 0.000 0.828 196 D CB 0.033 40.928 40.800 0.158 0.000 0.967 196 D HN 0.362 nan 8.370 nan 0.000 0.464 197 S N -0.995 114.794 115.700 0.148 0.000 2.427 197 S HA -0.077 4.393 4.470 0.000 0.000 0.224 197 S C 2.120 176.816 174.600 0.161 0.000 1.047 197 S CA 0.004 58.284 58.200 0.134 0.000 0.953 197 S CB -0.591 62.683 63.200 0.123 0.000 0.824 197 S HN 0.211 nan 8.310 nan 0.000 0.502 198 Y N 2.300 122.651 120.300 0.085 0.000 2.220 198 Y HA 0.375 4.925 4.550 0.000 0.000 0.291 198 Y C 0.630 176.399 175.900 -0.218 0.000 1.129 198 Y CA 0.112 58.209 58.100 -0.005 0.000 1.161 198 Y CB -0.154 38.345 38.460 0.065 0.000 0.997 198 Y HN 0.170 nan 8.280 nan 0.000 0.522 199 I N 4.526 125.031 120.570 -0.108 0.000 2.379 199 I HA 0.150 4.320 4.170 0.000 0.000 0.290 199 I C -2.096 173.880 176.117 -0.236 0.000 1.063 199 I CA -1.934 59.173 61.300 -0.321 0.000 1.351 199 I CB 0.621 38.627 38.000 0.009 0.000 1.410 199 I HN 0.066 nan 8.210 nan 0.000 0.505 200 P HA 0.086 nan 4.420 nan 0.000 0.274 200 P C -0.441 176.833 177.300 -0.042 0.000 1.231 200 P CA -0.453 62.558 63.100 -0.147 0.000 0.790 200 P CB 0.652 32.271 31.700 -0.134 0.000 0.951 201 E N 2.682 122.873 120.200 -0.015 0.000 2.585 201 E HA 0.005 4.355 4.350 0.000 0.000 0.252 201 E C -1.462 175.150 176.600 0.020 0.000 0.981 201 E CA -0.867 55.533 56.400 0.001 0.000 0.943 201 E CB -0.087 29.612 29.700 -0.001 0.000 0.923 201 E HN 0.354 nan 8.360 nan 0.000 0.486 202 P HA -0.006 nan 4.420 nan 0.000 0.271 202 P C -0.533 176.787 177.300 0.034 0.000 1.216 202 P CA -0.022 63.106 63.100 0.046 0.000 0.771 202 P CB 0.698 32.428 31.700 0.050 0.000 0.864 203 E N 2.848 123.072 120.200 0.040 0.000 2.415 203 E HA -0.009 4.341 4.350 0.000 0.000 0.263 203 E C -0.029 176.589 176.600 0.030 0.000 0.995 203 E CA -0.231 56.188 56.400 0.033 0.000 0.915 203 E CB 0.448 30.170 29.700 0.036 0.000 0.951 203 E HN 0.274 nan 8.360 nan 0.000 0.449 204 R N 2.328 122.844 120.500 0.025 0.000 2.641 204 R HA 0.108 4.448 4.340 0.000 0.000 0.269 204 R C 1.063 177.381 176.300 0.030 0.000 1.074 204 R CA 0.459 56.574 56.100 0.025 0.000 1.133 204 R CB 0.712 31.025 30.300 0.021 0.000 1.029 204 R HN 0.748 nan 8.270 nan 0.000 0.488 205 A N 3.921 126.760 122.820 0.031 0.000 1.883 205 A HA -0.197 4.123 4.320 0.000 0.000 0.217 205 A C 1.909 179.521 177.584 0.047 0.000 1.186 205 A CA 1.827 53.886 52.037 0.037 0.000 0.624 205 A CB -0.830 18.192 19.000 0.036 0.000 0.822 205 A HN 0.813 nan 8.150 nan 0.000 0.444 206 I N -2.121 118.475 120.570 0.044 0.000 2.614 206 I HA -0.146 4.024 4.170 0.000 0.000 0.258 206 I C 0.759 176.905 176.117 0.047 0.000 1.189 206 I CA 1.530 62.860 61.300 0.050 0.000 1.462 206 I CB -0.676 37.346 38.000 0.038 0.000 1.092 206 I HN 0.115 nan 8.210 nan 0.000 0.442 207 D N 1.726 122.149 120.400 0.040 0.000 2.347 207 D HA 0.071 4.711 4.640 0.000 0.000 0.213 207 D C 0.691 177.017 176.300 0.042 0.000 0.985 207 D CA 0.528 54.550 54.000 0.036 0.000 0.879 207 D CB 0.255 41.072 40.800 0.029 0.000 0.919 207 D HN 0.480 nan 8.370 nan 0.000 0.526 208 K N 1.186 121.615 120.400 0.049 0.000 2.107 208 K HA 0.318 4.638 4.320 0.000 0.000 0.251 208 K C -2.493 174.149 176.600 0.070 0.000 1.012 208 K CA -1.654 54.663 56.287 0.050 0.000 0.920 208 K CB 0.381 32.906 32.500 0.042 0.000 1.033 208 K HN -0.194 nan 8.250 nan 0.000 0.478 209 P HA -0.062 nan 4.420 nan 0.000 0.269 209 P C -0.631 176.754 177.300 0.142 0.000 1.209 209 P CA -0.167 62.991 63.100 0.097 0.000 0.776 209 P CB 0.262 32.002 31.700 0.068 0.000 0.876 210 F N 4.263 124.219 119.950 0.010 0.000 2.623 210 F HA 0.190 4.717 4.527 0.000 0.000 0.383 210 F C -0.355 175.451 175.800 0.010 0.000 1.077 210 F CA 0.452 58.458 58.000 0.010 0.000 1.268 210 F CB -0.073 38.933 39.000 0.009 0.000 1.053 210 F HN 0.076 nan 8.300 nan 0.000 0.571 211 L N 8.834 129.711 121.223 -0.577 0.000 2.543 211 L HA 0.529 4.869 4.340 0.000 0.000 0.265 211 L C -2.263 174.219 176.870 -0.647 0.000 0.945 211 L CA -0.853 53.661 54.840 -0.543 0.000 0.869 211 L CB 1.696 43.624 42.059 -0.217 0.000 1.294 211 L HN 0.754 nan 8.230 nan 0.000 0.405 212 L N 7.298 128.146 121.223 -0.624 0.000 2.491 212 L HA 0.665 5.005 4.340 0.000 0.000 0.267 212 L C -2.670 174.081 176.870 -0.198 0.000 0.971 212 L CA -1.022 53.590 54.840 -0.380 0.000 0.857 212 L CB 2.345 44.171 42.059 -0.389 0.000 1.226 212 L HN 0.355 nan 8.230 nan 0.000 0.408 213 P HA 0.307 nan 4.420 nan 0.000 0.282 213 P C -0.492 176.781 177.300 -0.046 0.000 1.274 213 P CA 0.117 63.174 63.100 -0.073 0.000 0.770 213 P CB 0.555 32.227 31.700 -0.047 0.000 0.867 214 I N 3.387 123.930 120.570 -0.046 0.000 2.505 214 I HA -0.018 4.152 4.170 0.000 0.000 0.287 214 I C 1.443 177.546 176.117 -0.024 0.000 1.104 214 I CA 0.681 61.963 61.300 -0.030 0.000 1.387 214 I CB 0.399 38.375 38.000 -0.040 0.000 1.404 214 I HN 0.447 nan 8.210 nan 0.000 0.528 215 E N 2.676 122.873 120.200 -0.006 0.000 2.307 215 E HA 0.033 4.383 4.350 0.000 0.000 0.195 215 E C -0.262 176.322 176.600 -0.027 0.000 0.975 215 E CA 0.406 56.808 56.400 0.003 0.000 0.878 215 E CB 0.507 30.227 29.700 0.035 0.000 0.845 215 E HN 0.596 nan 8.360 nan 0.000 0.488 216 D N -1.604 118.755 120.400 -0.068 0.000 2.671 216 D HA 0.259 4.899 4.640 0.000 0.000 0.273 216 D C -1.783 174.331 176.300 -0.311 0.000 1.264 216 D CA -0.526 53.347 54.000 -0.211 0.000 0.788 216 D CB 2.053 42.723 40.800 -0.216 0.000 1.324 216 D HN -0.208 nan 8.370 nan 0.000 0.424 217 V N 1.118 120.673 119.914 -0.598 0.000 2.841 217 V HA 0.765 4.885 4.120 0.000 0.000 0.310 217 V C -0.902 174.702 176.094 -0.817 0.000 1.090 217 V CA -0.685 61.329 62.300 -0.476 0.000 0.930 217 V CB 1.710 33.382 31.823 -0.251 0.000 1.014 217 V HN 0.481 nan 8.190 nan 0.000 0.425 218 F N 0.465 120.411 119.950 -0.006 0.000 2.664 218 F HA 0.724 5.251 4.527 0.000 0.000 0.317 218 F C 0.160 175.955 175.800 -0.009 0.000 1.108 218 F CA -0.790 57.203 58.000 -0.010 0.000 0.957 218 F CB 2.325 41.315 39.000 -0.018 0.000 1.365 218 F HN 0.379 nan 8.300 nan 0.000 0.475 219 S N 1.548 117.376 115.700 0.213 0.000 2.707 219 S HA 0.597 5.067 4.470 0.000 0.000 0.312 219 S C -1.324 173.330 174.600 0.090 0.000 1.116 219 S CA -0.326 57.940 58.200 0.109 0.000 1.078 219 S CB 0.285 63.527 63.200 0.069 0.000 0.997 219 S HN 0.453 nan 8.310 nan 0.000 0.477 220 I N 4.885 125.494 120.570 0.065 0.000 2.371 220 I HA 0.275 4.445 4.170 0.000 0.000 0.290 220 I C 0.314 176.442 176.117 0.018 0.000 1.028 220 I CA 0.113 61.429 61.300 0.027 0.000 1.345 220 I CB 1.278 39.287 38.000 0.015 0.000 1.407 220 I HN 0.723 nan 8.210 nan 0.000 0.501 221 S N 6.052 121.757 115.700 0.008 0.000 3.480 221 S HA 0.086 4.556 4.470 0.000 0.000 0.411 221 S C 1.484 176.088 174.600 0.006 0.000 1.164 221 S CA 0.302 58.505 58.200 0.006 0.000 1.084 221 S CB -0.870 62.329 63.200 -0.001 0.000 0.759 221 S HN 1.309 nan 8.310 nan 0.000 0.515 222 G N 3.316 112.121 108.800 0.008 0.000 2.238 222 G HA2 -0.417 3.543 3.960 0.000 0.000 0.270 222 G HA3 -0.417 3.543 3.960 0.000 0.000 0.270 222 G C 0.910 175.815 174.900 0.008 0.000 0.977 222 G CA 0.900 46.004 45.100 0.007 0.000 0.639 222 G HN 0.696 nan 8.290 nan 0.000 0.544 223 R N 0.049 120.555 120.500 0.010 0.000 2.206 223 R HA 0.473 4.813 4.340 0.000 0.000 0.198 223 R C 1.502 177.812 176.300 0.015 0.000 0.986 223 R CA 1.631 57.737 56.100 0.011 0.000 1.029 223 R CB 0.172 30.478 30.300 0.010 0.000 0.966 223 R HN 1.386 nan 8.270 nan 0.000 0.487 224 G N -1.036 107.776 108.800 0.020 0.000 2.293 224 G HA2 -0.138 3.822 3.960 0.000 0.000 0.282 224 G HA3 -0.138 3.822 3.960 0.000 0.000 0.282 224 G C -1.190 173.730 174.900 0.035 0.000 1.299 224 G CA -0.679 44.435 45.100 0.023 0.000 1.018 224 G HN 0.051 nan 8.290 nan 0.000 0.478 225 T N 0.437 115.011 114.554 0.033 0.000 2.806 225 T HA 0.562 4.912 4.350 0.000 0.000 0.290 225 T C 0.099 174.831 174.700 0.054 0.000 0.966 225 T CA -0.257 61.868 62.100 0.041 0.000 1.060 225 T CB 1.586 70.467 68.868 0.022 0.000 0.927 225 T HN 1.075 nan 8.240 nan 0.000 0.485 226 V N 3.967 123.931 119.914 0.084 0.000 2.409 226 V HA 0.516 4.636 4.120 0.000 0.000 0.291 226 V C 0.196 176.350 176.094 0.101 0.000 1.020 226 V CA -1.057 61.305 62.300 0.103 0.000 0.848 226 V CB 1.278 33.189 31.823 0.147 0.000 0.990 226 V HN 0.833 nan 8.190 nan 0.000 0.430 227 V N 1.977 121.936 119.914 0.075 0.000 2.472 227 V HA 0.926 5.046 4.120 0.000 0.000 0.290 227 V C 0.231 176.375 176.094 0.084 0.000 1.037 227 V CA -0.153 62.176 62.300 0.049 0.000 0.908 227 V CB 1.375 33.215 31.823 0.029 0.000 0.985 227 V HN 0.970 nan 8.190 nan 0.000 0.454 228 T N 0.985 115.587 114.554 0.080 0.000 2.942 228 T HA 0.995 5.345 4.350 0.000 0.000 0.289 228 T C 0.141 174.883 174.700 0.071 0.000 1.044 228 T CA -0.160 62.003 62.100 0.104 0.000 1.023 228 T CB 1.545 70.510 68.868 0.163 0.000 1.123 228 T HN 2.227 nan 8.240 nan 0.000 0.512 229 G N 0.363 109.209 108.800 0.076 0.000 2.336 229 G HA2 0.372 4.332 3.960 0.000 0.000 0.300 229 G HA3 0.372 4.332 3.960 0.000 0.000 0.300 229 G C -1.665 173.273 174.900 0.064 0.000 1.375 229 G CA -1.173 43.962 45.100 0.057 0.000 0.885 229 G HN 0.848 nan 8.290 nan 0.000 0.599 230 R N 0.332 120.862 120.500 0.050 0.000 2.265 230 R HA 0.565 4.905 4.340 0.000 0.000 0.319 230 R C -0.151 176.176 176.300 0.044 0.000 1.006 230 R CA -0.529 55.604 56.100 0.054 0.000 0.880 230 R CB 1.187 31.515 30.300 0.046 0.000 1.077 230 R HN 0.378 nan 8.270 nan 0.000 0.454 231 V N 5.068 125.030 119.914 0.079 0.000 2.493 231 V HA -0.063 4.057 4.120 0.000 0.000 0.292 231 V C 1.544 177.662 176.094 0.040 0.000 1.016 231 V CA 0.551 62.903 62.300 0.087 0.000 1.097 231 V CB 0.977 32.933 31.823 0.221 0.000 0.947 231 V HN 0.959 nan 8.190 nan 0.000 0.479 232 E N 4.918 125.106 120.200 -0.021 0.000 2.112 232 E HA -0.010 4.340 4.350 0.000 0.000 0.190 232 E C 0.849 177.456 176.600 0.012 0.000 0.979 232 E CA 0.548 56.941 56.400 -0.011 0.000 0.814 232 E CB 0.371 30.047 29.700 -0.041 0.000 0.762 232 E HN 0.802 nan 8.360 nan 0.000 0.460 233 R N -1.993 118.516 120.500 0.016 0.000 2.664 233 R HA 0.505 4.845 4.340 0.000 0.000 0.266 233 R C -0.132 176.248 176.300 0.133 0.000 1.046 233 R CA -0.429 55.705 56.100 0.057 0.000 0.885 233 R CB 0.890 31.209 30.300 0.030 0.000 1.254 233 R HN 0.135 nan 8.270 nan 0.000 0.465 234 G N 1.031 109.915 108.800 0.140 0.000 2.615 234 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 234 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 234 G C -0.935 174.084 174.900 0.198 0.000 1.339 234 G CA -0.188 45.022 45.100 0.184 0.000 0.884 234 G HN 0.702 nan 8.290 nan 0.000 0.559 235 I N -0.482 120.175 120.570 0.146 0.000 2.722 235 I HA 0.606 4.776 4.170 0.000 0.000 0.295 235 I C -0.871 175.054 176.117 -0.319 0.000 1.161 235 I CA -0.826 60.463 61.300 -0.018 0.000 1.032 235 I CB 2.087 40.070 38.000 -0.029 0.000 1.244 235 I HN 0.670 nan 8.210 nan 0.000 0.421 236 I N 5.604 125.843 120.570 -0.552 0.000 2.436 236 I HA 0.446 4.616 4.170 0.000 0.000 0.289 236 I C -0.991 174.902 176.117 -0.374 0.000 1.010 236 I CA -0.476 60.325 61.300 -0.831 0.000 1.098 236 I CB 1.138 38.230 38.000 -1.513 0.000 1.266 236 I HN 0.419 nan 8.210 nan 0.000 0.434 237 K N 5.974 126.215 120.400 -0.264 0.000 2.207 237 K HA 0.592 4.912 4.320 0.000 0.000 0.255 237 K C -0.917 175.613 176.600 -0.116 0.000 0.941 237 K CA -0.991 55.208 56.287 -0.146 0.000 0.825 237 K CB 2.045 34.484 32.500 -0.102 0.000 1.119 237 K HN 0.380 nan 8.250 nan 0.000 0.430 238 V N 2.350 122.218 119.914 -0.077 0.000 2.644 238 V HA 0.021 4.141 4.120 0.000 0.000 0.305 238 V C 1.439 177.506 176.094 -0.045 0.000 1.053 238 V CA 1.754 64.022 62.300 -0.052 0.000 1.186 238 V CB 0.118 31.922 31.823 -0.032 0.000 0.895 238 V HN 1.193 nan 8.190 nan 0.000 0.490 239 G N 3.315 112.093 108.800 -0.037 0.000 2.279 239 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 239 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 239 G C 0.123 175.005 174.900 -0.030 0.000 1.015 239 G CA 0.094 45.177 45.100 -0.028 0.000 0.621 239 G HN 0.660 nan 8.290 nan 0.000 0.506 240 E N 1.227 121.398 120.200 -0.049 0.000 2.404 240 E HA 0.393 4.743 4.350 0.000 0.000 0.261 240 E C 0.214 176.799 176.600 -0.024 0.000 1.074 240 E CA -0.061 56.312 56.400 -0.045 0.000 0.917 240 E CB 0.856 30.508 29.700 -0.080 0.000 0.965 240 E HN 0.478 nan 8.360 nan 0.000 0.433 241 E N 1.625 121.822 120.200 -0.005 0.000 2.266 241 E HA 0.304 4.654 4.350 0.000 0.000 0.277 241 E C -0.959 175.665 176.600 0.040 0.000 1.018 241 E CA -0.659 55.749 56.400 0.014 0.000 0.840 241 E CB 1.129 30.837 29.700 0.013 0.000 1.082 241 E HN 0.295 nan 8.360 nan 0.000 0.395 242 V N 0.201 120.150 119.914 0.059 0.000 3.102 242 V HA 0.623 4.743 4.120 0.000 0.000 0.312 242 V C -0.778 175.358 176.094 0.069 0.000 1.135 242 V CA -0.899 61.464 62.300 0.103 0.000 1.022 242 V CB 1.885 33.808 31.823 0.167 0.000 1.056 242 V HN 0.746 nan 8.190 nan 0.000 0.436 243 E N 1.078 121.317 120.200 0.066 0.000 2.244 243 E HA 0.648 4.998 4.350 0.000 0.000 0.266 243 E C -1.398 175.212 176.600 0.017 0.000 0.914 243 E CA -0.833 55.585 56.400 0.030 0.000 0.794 243 E CB 2.856 32.566 29.700 0.017 0.000 1.210 243 E HN 0.676 nan 8.360 nan 0.000 0.414 244 I N 2.830 123.400 120.570 -0.000 0.000 2.359 244 I HA 0.230 4.400 4.170 0.000 0.000 0.284 244 I C -0.535 175.565 176.117 -0.029 0.000 1.018 244 I CA -0.729 60.562 61.300 -0.016 0.000 1.173 244 I CB 1.418 39.408 38.000 -0.015 0.000 1.326 244 I HN 0.160 nan 8.210 nan 0.000 0.462 245 V N 5.967 125.857 119.914 -0.040 0.000 2.715 245 V HA 1.041 5.161 4.120 0.000 0.000 0.310 245 V C -0.059 176.001 176.094 -0.057 0.000 1.054 245 V CA 0.116 62.388 62.300 -0.047 0.000 0.928 245 V CB 1.526 33.323 31.823 -0.043 0.000 1.007 245 V HN 0.972 nan 8.190 nan 0.000 0.437 246 G N 4.442 113.206 108.800 -0.060 0.000 2.576 246 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 246 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 246 G C -0.356 174.503 174.900 -0.068 0.000 1.242 246 G CA -0.335 44.725 45.100 -0.067 0.000 0.819 246 G HN 1.748 nan 8.290 nan 0.000 0.655 247 I N -1.465 119.068 120.570 -0.062 0.000 4.817 247 I HA -0.324 3.846 4.170 0.000 0.000 0.041 247 I C 1.862 177.923 176.117 -0.093 0.000 0.632 247 I CA 2.502 63.743 61.300 -0.097 0.000 0.510 247 I CB -2.083 35.818 38.000 -0.164 0.000 0.512 247 I HN 0.925 nan 8.210 nan 0.000 0.153 248 K N 0.785 121.129 120.400 -0.093 0.000 2.863 248 K HA 0.269 4.589 4.320 0.000 0.000 0.304 248 K C 0.285 176.854 176.600 -0.051 0.000 1.015 248 K CA -0.386 55.858 56.287 -0.071 0.000 1.093 248 K CB 0.176 32.636 32.500 -0.067 0.000 1.345 248 K HN 0.256 nan 8.250 nan 0.000 0.500 249 E N 0.767 120.941 120.200 -0.043 0.000 2.266 249 E HA 0.086 4.436 4.350 0.000 0.000 0.277 249 E C -1.165 175.413 176.600 -0.037 0.000 1.018 249 E CA -0.096 56.281 56.400 -0.038 0.000 0.840 249 E CB 1.112 30.793 29.700 -0.032 0.000 1.082 249 E HN 0.293 nan 8.360 nan 0.000 0.395 250 T N 4.909 119.440 114.554 -0.038 0.000 2.866 250 T HA 0.007 4.357 4.350 0.000 0.000 0.293 250 T C -0.256 174.429 174.700 -0.024 0.000 1.005 250 T CA 0.221 62.301 62.100 -0.032 0.000 1.162 250 T CB 0.141 68.990 68.868 -0.031 0.000 0.968 250 T HN 0.294 nan 8.240 nan 0.000 0.530 251 Q N 2.502 122.290 119.800 -0.020 0.000 2.306 251 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 251 Q C -0.190 175.808 176.000 -0.005 0.000 1.022 251 Q CA -0.626 55.169 55.803 -0.013 0.000 0.853 251 Q CB 2.396 31.126 28.738 -0.015 0.000 1.327 251 Q HN 0.558 nan 8.270 nan 0.000 0.449 252 K N 0.420 120.820 120.400 -0.001 0.000 2.281 252 K HA 0.686 5.006 4.320 0.000 0.000 0.242 252 K C -0.534 176.072 176.600 0.010 0.000 0.971 252 K CA -0.452 55.840 56.287 0.007 0.000 0.834 252 K CB 2.071 34.575 32.500 0.006 0.000 1.181 252 K HN 0.564 nan 8.250 nan 0.000 0.435 253 S N -0.321 115.389 115.700 0.017 0.000 2.703 253 S HA 0.447 4.917 4.470 0.000 0.000 0.273 253 S C -1.649 172.963 174.600 0.020 0.000 1.178 253 S CA -0.565 57.645 58.200 0.017 0.000 0.838 253 S CB 1.868 65.080 63.200 0.019 0.000 1.178 253 S HN 0.458 nan 8.310 nan 0.000 0.494 254 T N 1.312 115.876 114.554 0.016 0.000 2.861 254 T HA 0.427 4.777 4.350 0.000 0.000 0.287 254 T C -0.572 174.135 174.700 0.011 0.000 1.003 254 T CA -0.298 61.809 62.100 0.011 0.000 0.977 254 T CB 0.994 69.864 68.868 0.004 0.000 0.996 254 T HN 0.772 nan 8.240 nan 0.000 0.448 255 C N 4.494 123.796 119.300 0.003 0.000 2.555 255 C HA 0.406 4.866 4.460 0.000 0.000 0.385 255 C C 1.881 176.867 174.990 -0.008 0.000 1.296 255 C CA -0.005 59.011 59.018 -0.002 0.000 1.757 255 C CB -1.513 26.207 27.740 -0.034 0.000 2.445 255 C HN 1.038 nan 8.230 nan 0.000 0.571 256 T N 2.209 116.764 114.554 0.002 0.000 3.145 256 T HA 0.518 4.868 4.350 0.000 0.000 0.255 256 T C 0.503 175.203 174.700 0.000 0.000 1.039 256 T CA 0.359 62.459 62.100 -0.000 0.000 0.928 256 T CB -0.062 68.809 68.868 0.005 0.000 1.029 256 T HN 1.526 nan 8.240 nan 0.000 0.554 257 G N -0.046 108.753 108.800 -0.001 0.000 2.361 257 G HA2 0.452 4.412 3.960 0.000 0.000 0.299 257 G HA3 0.452 4.412 3.960 0.000 0.000 0.299 257 G C -2.114 172.790 174.900 0.006 0.000 1.544 257 G CA -0.635 44.466 45.100 0.001 0.000 0.860 257 G HN 0.332 nan 8.290 nan 0.000 0.610 258 V N 0.966 120.883 119.914 0.006 0.000 2.569 258 V HA 0.631 4.751 4.120 0.000 0.000 0.301 258 V C -0.248 175.861 176.094 0.025 0.000 1.044 258 V CA -0.621 61.688 62.300 0.015 0.000 0.874 258 V CB 1.608 33.430 31.823 -0.002 0.000 1.002 258 V HN 0.813 nan 8.190 nan 0.000 0.424 259 E N 3.835 124.057 120.200 0.037 0.000 2.336 259 E HA 0.692 5.042 4.350 0.000 0.000 0.267 259 E C -0.994 175.640 176.600 0.056 0.000 0.906 259 E CA -0.899 55.525 56.400 0.040 0.000 0.781 259 E CB 2.933 32.651 29.700 0.029 0.000 1.261 259 E HN 0.583 nan 8.360 nan 0.000 0.436 260 M N 3.538 123.183 119.600 0.076 0.000 2.210 260 M HA 0.221 4.701 4.480 0.000 0.000 0.235 260 M C -1.506 174.917 176.300 0.204 0.000 0.974 260 M CA -0.407 54.961 55.300 0.114 0.000 1.043 260 M CB 0.481 33.142 32.600 0.101 0.000 2.331 260 M HN 0.742 nan 8.290 nan 0.000 0.452 261 F N 4.462 124.412 119.950 -0.001 0.000 2.905 261 F HA -0.346 4.181 4.527 -0.000 0.000 0.291 261 F C 0.616 176.409 175.800 -0.012 0.000 1.002 261 F CA 2.008 60.002 58.000 -0.010 0.000 0.978 261 F CB -0.876 38.120 39.000 -0.007 0.000 1.036 261 F HN 0.970 nan 8.300 nan 0.000 0.820 262 R N -2.387 118.191 120.500 0.131 0.000 3.594 262 R HA -0.272 4.068 4.340 0.000 0.000 0.317 262 R C 0.192 176.544 176.300 0.087 0.000 0.681 262 R CA 2.032 58.188 56.100 0.094 0.000 1.656 262 R CB -0.941 29.430 30.300 0.118 0.000 1.720 262 R HN 0.277 nan 8.270 nan 0.000 0.480 263 K N 2.190 122.655 120.400 0.108 0.000 2.447 263 K HA 0.112 4.432 4.320 0.000 0.000 0.281 263 K C 0.010 176.639 176.600 0.050 0.000 1.031 263 K CA 0.239 56.564 56.287 0.064 0.000 1.019 263 K CB 0.186 32.717 32.500 0.053 0.000 0.918 263 K HN 0.097 nan 8.250 nan 0.000 0.476 264 L N 4.188 125.431 121.223 0.033 0.000 2.331 264 L HA 0.261 4.601 4.340 0.000 0.000 0.278 264 L C 0.422 177.303 176.870 0.018 0.000 1.106 264 L CA -0.013 54.841 54.840 0.024 0.000 0.824 264 L CB 0.293 42.361 42.059 0.016 0.000 1.142 264 L HN 0.317 nan 8.230 nan 0.000 0.443 265 L N 1.954 123.187 121.223 0.016 0.000 2.332 265 L HA 0.380 4.720 4.340 0.000 0.000 0.269 265 L C 0.896 177.764 176.870 -0.003 0.000 1.016 265 L CA -0.638 54.207 54.840 0.009 0.000 0.809 265 L CB 1.272 43.339 42.059 0.013 0.000 1.280 265 L HN 0.607 nan 8.230 nan 0.000 0.447 266 D N -0.174 120.221 120.400 -0.009 0.000 2.216 266 D HA -0.007 4.633 4.640 0.000 0.000 0.208 266 D C 0.017 176.297 176.300 -0.034 0.000 0.960 266 D CA 0.825 54.814 54.000 -0.018 0.000 0.861 266 D CB 0.842 41.633 40.800 -0.016 0.000 0.985 266 D HN 0.708 nan 8.370 nan 0.000 0.493 267 E N -1.415 118.765 120.200 -0.034 0.000 2.430 267 E HA 0.579 4.929 4.350 0.000 0.000 0.279 267 E C -0.793 175.784 176.600 -0.038 0.000 1.003 267 E CA -1.183 55.183 56.400 -0.057 0.000 0.801 267 E CB 1.535 31.198 29.700 -0.062 0.000 1.313 267 E HN -0.068 nan 8.360 nan 0.000 0.459 268 G N 1.072 109.837 108.800 -0.060 0.000 2.416 268 G HA2 0.576 4.536 3.960 0.000 0.000 0.324 268 G HA3 0.576 4.536 3.960 0.000 0.000 0.324 268 G C -0.866 174.046 174.900 0.020 0.000 1.194 268 G CA -0.695 44.406 45.100 0.001 0.000 0.922 268 G HN 0.298 nan 8.290 nan 0.000 0.467 269 R N 0.934 121.466 120.500 0.053 0.000 2.732 269 R HA 0.626 4.966 4.340 0.000 0.000 0.278 269 R C 0.421 176.779 176.300 0.097 0.000 0.976 269 R CA -0.658 55.481 56.100 0.066 0.000 0.963 269 R CB 1.961 32.284 30.300 0.039 0.000 1.150 269 R HN 0.698 nan 8.270 nan 0.000 0.478 270 A N 1.038 123.921 122.820 0.105 0.000 2.591 270 A HA 0.271 4.591 4.320 0.000 0.000 0.244 270 A C 1.255 178.879 177.584 0.067 0.000 1.031 270 A CA 1.403 53.496 52.037 0.093 0.000 0.767 270 A CB -0.708 18.338 19.000 0.076 0.000 0.942 270 A HN 0.983 nan 8.150 nan 0.000 0.514 271 G N 1.769 110.606 108.800 0.062 0.000 2.258 271 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 271 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 271 G C 0.048 174.979 174.900 0.052 0.000 1.006 271 G CA 0.362 45.491 45.100 0.049 0.000 0.620 271 G HN 0.892 nan 8.290 nan 0.000 0.511 272 E N 0.957 121.195 120.200 0.064 0.000 2.301 272 E HA 0.339 4.689 4.350 0.000 0.000 0.275 272 E C -0.381 176.265 176.600 0.076 0.000 1.030 272 E CA -0.646 55.793 56.400 0.065 0.000 0.852 272 E CB 0.806 30.545 29.700 0.064 0.000 1.060 272 E HN 0.185 nan 8.360 nan 0.000 0.401 273 N N 2.992 121.736 118.700 0.073 0.000 2.469 273 N HA 0.123 4.863 4.740 0.000 0.000 0.239 273 N C -0.794 174.769 175.510 0.088 0.000 1.053 273 N CA -0.042 53.055 53.050 0.079 0.000 0.937 273 N CB 0.752 39.285 38.487 0.077 0.000 1.163 273 N HN 0.319 nan 8.380 nan 0.000 0.509 274 V N 0.322 120.293 119.914 0.095 0.000 3.181 274 V HA 0.945 5.065 4.120 0.000 0.000 0.314 274 V C 0.320 176.472 176.094 0.097 0.000 1.173 274 V CA -0.872 61.484 62.300 0.094 0.000 1.052 274 V CB 1.468 33.348 31.823 0.095 0.000 1.123 274 V HN 0.390 nan 8.190 nan 0.000 0.454 275 G N -0.102 108.750 108.800 0.088 0.000 2.544 275 G HA2 0.616 4.576 3.960 0.000 0.000 0.313 275 G HA3 0.616 4.576 3.960 0.000 0.000 0.313 275 G C -1.389 173.561 174.900 0.084 0.000 1.316 275 G CA -0.556 44.599 45.100 0.091 0.000 0.944 275 G HN 0.892 nan 8.290 nan 0.000 0.489 276 V N 3.211 123.182 119.914 0.095 0.000 2.435 276 V HA 0.392 4.512 4.120 0.000 0.000 0.290 276 V C -0.305 175.830 176.094 0.069 0.000 1.030 276 V CA -0.699 61.652 62.300 0.085 0.000 0.881 276 V CB 1.488 33.388 31.823 0.129 0.000 0.983 276 V HN 0.589 nan 8.190 nan 0.000 0.445 277 L N 6.174 127.427 121.223 0.049 0.000 2.292 277 L HA 0.498 4.838 4.340 0.000 0.000 0.284 277 L C -0.232 176.659 176.870 0.034 0.000 1.065 277 L CA 0.450 55.314 54.840 0.040 0.000 0.806 277 L CB 1.096 43.172 42.059 0.028 0.000 1.175 277 L HN 0.433 nan 8.230 nan 0.000 0.431 278 L N 3.541 124.784 121.223 0.033 0.000 2.334 278 L HA 0.584 4.924 4.340 0.000 0.000 0.276 278 L C 0.057 176.938 176.870 0.019 0.000 1.014 278 L CA -1.034 53.822 54.840 0.027 0.000 0.815 278 L CB 1.805 43.882 42.059 0.029 0.000 1.268 278 L HN 0.619 nan 8.230 nan 0.000 0.428 279 R N 1.828 122.337 120.500 0.015 0.000 2.347 279 R HA 0.434 4.774 4.340 0.000 0.000 0.304 279 R C 0.404 176.709 176.300 0.009 0.000 1.072 279 R CA 0.184 56.290 56.100 0.010 0.000 0.980 279 R CB 0.671 30.976 30.300 0.007 0.000 0.986 279 R HN 0.776 nan 8.270 nan 0.000 0.448 280 G N 3.524 112.329 108.800 0.007 0.000 2.195 280 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 280 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 280 G C -0.597 174.305 174.900 0.004 0.000 0.817 280 G CA 0.588 45.691 45.100 0.005 0.000 1.235 280 G HN 0.718 nan 8.290 nan 0.000 0.358 281 I N 0.429 121.001 120.570 0.004 0.000 2.590 281 I HA 0.363 4.533 4.170 0.000 0.000 0.283 281 I C 0.100 176.216 176.117 -0.001 0.000 1.154 281 I CA -1.220 60.080 61.300 0.000 0.000 1.067 281 I CB 1.044 39.046 38.000 0.002 0.000 1.243 281 I HN 0.304 nan 8.210 nan 0.000 0.451 282 K N 5.139 125.536 120.400 -0.005 0.000 2.485 282 K HA 0.070 4.390 4.320 0.000 0.000 0.277 282 K C 1.220 177.812 176.600 -0.013 0.000 0.990 282 K CA 0.077 56.360 56.287 -0.007 0.000 0.994 282 K CB 0.625 33.119 32.500 -0.009 0.000 0.906 282 K HN 0.553 nan 8.250 nan 0.000 0.488 283 R N 1.994 122.487 120.500 -0.012 0.000 2.303 283 R HA -0.187 4.153 4.340 0.000 0.000 0.225 283 R C 0.279 176.555 176.300 -0.040 0.000 1.114 283 R CA 1.616 57.700 56.100 -0.026 0.000 1.007 283 R CB 0.220 30.510 30.300 -0.017 0.000 0.861 283 R HN 0.527 nan 8.270 nan 0.000 0.471 284 E N -0.480 119.701 120.200 -0.031 0.000 2.481 284 E HA 0.000 4.350 4.350 0.000 0.000 0.198 284 E C 0.793 177.370 176.600 -0.037 0.000 1.027 284 E CA 0.244 56.623 56.400 -0.035 0.000 0.900 284 E CB 0.611 30.295 29.700 -0.027 0.000 0.993 284 E HN 0.331 nan 8.360 nan 0.000 0.482 285 E N -0.054 120.126 120.200 -0.034 0.000 2.427 285 E HA 0.079 4.429 4.350 0.000 0.000 0.196 285 E C -0.222 176.353 176.600 -0.043 0.000 1.028 285 E CA 0.182 56.562 56.400 -0.034 0.000 0.864 285 E CB 0.311 29.996 29.700 -0.025 0.000 0.813 285 E HN 0.189 nan 8.360 nan 0.000 0.514 286 I N 2.075 122.616 120.570 -0.048 0.000 2.315 286 I HA 0.105 4.275 4.170 0.000 0.000 0.291 286 I C 0.025 176.103 176.117 -0.066 0.000 1.006 286 I CA -0.439 60.828 61.300 -0.055 0.000 1.265 286 I CB 1.000 38.965 38.000 -0.057 0.000 1.387 286 I HN -0.104 nan 8.210 nan 0.000 0.475 287 E N 6.619 126.777 120.200 -0.070 0.000 2.214 287 E HA 0.389 4.739 4.350 0.000 0.000 0.274 287 E C -0.377 176.181 176.600 -0.071 0.000 0.977 287 E CA -0.853 55.499 56.400 -0.079 0.000 0.827 287 E CB 1.348 30.985 29.700 -0.104 0.000 1.130 287 E HN 0.414 nan 8.360 nan 0.000 0.394 288 R N 0.054 120.517 120.500 -0.061 0.000 2.585 288 R HA 0.206 4.546 4.340 0.000 0.000 0.275 288 R C 1.048 177.321 176.300 -0.044 0.000 1.018 288 R CA 1.147 57.220 56.100 -0.044 0.000 1.072 288 R CB 0.073 30.361 30.300 -0.021 0.000 0.953 288 R HN 0.893 nan 8.270 nan 0.000 0.419 289 G N 1.463 110.236 108.800 -0.044 0.000 2.195 289 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 289 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 289 G C 0.097 174.963 174.900 -0.057 0.000 0.990 289 G CA -0.359 44.713 45.100 -0.046 0.000 0.639 289 G HN 0.563 nan 8.290 nan 0.000 0.514 290 Q N 0.054 119.818 119.800 -0.060 0.000 2.312 290 Q HA 0.609 4.949 4.340 0.000 0.000 0.236 290 Q C 0.354 176.315 176.000 -0.064 0.000 0.965 290 Q CA 0.053 55.818 55.803 -0.063 0.000 0.894 290 Q CB 2.349 31.051 28.738 -0.060 0.000 1.225 290 Q HN 0.926 nan 8.270 nan 0.000 0.478 291 V N -1.187 118.685 119.914 -0.070 0.000 3.040 291 V HA 0.584 4.704 4.120 0.000 0.000 0.312 291 V C -1.241 174.797 176.094 -0.093 0.000 1.115 291 V CA -1.181 61.065 62.300 -0.090 0.000 0.998 291 V CB 1.683 33.442 31.823 -0.106 0.000 1.042 291 V HN 0.499 nan 8.190 nan 0.000 0.433 292 L N 2.986 124.128 121.223 -0.133 0.000 2.289 292 L HA 0.962 5.302 4.340 0.000 0.000 0.285 292 L C 0.297 177.027 176.870 -0.234 0.000 1.049 292 L CA 0.409 55.186 54.840 -0.105 0.000 0.804 292 L CB 0.950 42.987 42.059 -0.036 0.000 1.195 292 L HN 1.317 nan 8.230 nan 0.000 0.428 293 A N 3.622 126.398 122.820 -0.074 0.000 2.606 293 A HA 0.508 4.828 4.320 0.000 0.000 0.293 293 A C -0.915 176.746 177.584 0.128 0.000 1.082 293 A CA -0.855 51.146 52.037 -0.060 0.000 0.685 293 A CB 1.100 20.055 19.000 -0.075 0.000 1.284 293 A HN 0.501 nan 8.150 nan 0.000 0.408 294 K N 1.313 121.825 120.400 0.188 0.000 2.472 294 K HA 0.161 4.481 4.320 0.000 0.000 0.280 294 K C -2.416 174.237 176.600 0.089 0.000 1.028 294 K CA -0.843 55.546 56.287 0.171 0.000 1.045 294 K CB 0.029 32.616 32.500 0.145 0.000 0.902 294 K HN 0.331 nan 8.250 nan 0.000 0.478 295 P HA -0.129 nan 4.420 nan 0.000 0.263 295 P C 0.431 177.749 177.300 0.030 0.000 1.175 295 P CA 0.873 63.998 63.100 0.041 0.000 0.761 295 P CB 0.399 32.119 31.700 0.034 0.000 0.794 296 G N 2.359 111.171 108.800 0.019 0.000 2.187 296 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 296 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 296 G C 0.844 175.755 174.900 0.019 0.000 1.000 296 G CA 0.872 45.980 45.100 0.014 0.000 0.718 296 G HN 0.647 nan 8.290 nan 0.000 0.519 297 T N -2.899 111.668 114.554 0.023 0.000 3.015 297 T HA 0.586 4.936 4.350 0.000 0.000 0.250 297 T C 0.853 175.564 174.700 0.019 0.000 1.057 297 T CA 0.793 62.907 62.100 0.025 0.000 1.066 297 T CB 0.676 69.564 68.868 0.034 0.000 0.959 297 T HN 0.952 nan 8.240 nan 0.000 0.488 298 I N 0.568 121.146 120.570 0.013 0.000 2.607 298 I HA 0.495 4.665 4.170 0.000 0.000 0.290 298 I C -1.693 174.435 176.117 0.018 0.000 1.129 298 I CA -1.068 60.241 61.300 0.015 0.000 1.042 298 I CB 2.220 40.216 38.000 -0.007 0.000 1.242 298 I HN -0.071 nan 8.210 nan 0.000 0.421 299 K N 8.190 128.626 120.400 0.059 0.000 2.164 299 K HA 0.549 4.869 4.320 0.000 0.000 0.258 299 K C -2.573 174.050 176.600 0.038 0.000 0.951 299 K CA -1.679 54.618 56.287 0.017 0.000 0.844 299 K CB 1.690 34.181 32.500 -0.016 0.000 1.099 299 K HN 0.329 nan 8.250 nan 0.000 0.435 300 P HA 0.133 nan 4.420 nan 0.000 0.275 300 P C -1.149 176.020 177.300 -0.219 0.000 1.227 300 P CA -0.020 63.032 63.100 -0.079 0.000 0.781 300 P CB 0.857 32.498 31.700 -0.098 0.000 0.906 301 H N -0.128 118.884 119.070 -0.096 0.000 2.949 301 H HA 0.516 5.072 4.556 0.000 0.000 0.356 301 H C 0.884 176.162 175.328 -0.083 0.000 1.212 301 H CA -0.278 55.726 56.048 -0.072 0.000 1.136 301 H CB 1.818 31.550 29.762 -0.050 0.000 1.869 301 H HN 0.354 nan 8.280 nan 0.000 0.556 302 T N -3.105 111.496 114.554 0.079 0.000 2.992 302 T HA 0.251 4.601 4.350 0.000 0.000 0.255 302 T C 0.335 175.004 174.700 -0.052 0.000 0.938 302 T CA -0.312 61.779 62.100 -0.015 0.000 0.895 302 T CB 0.585 69.418 68.868 -0.057 0.000 1.221 302 T HN 0.271 nan 8.240 nan 0.000 0.512 303 K N 1.088 121.483 120.400 -0.009 0.000 2.323 303 K HA 0.628 4.948 4.320 0.000 0.000 0.259 303 K C -1.686 174.897 176.600 -0.028 0.000 0.947 303 K CA -1.076 55.134 56.287 -0.128 0.000 0.819 303 K CB 1.348 33.791 32.500 -0.097 0.000 1.109 303 K HN 0.346 nan 8.250 nan 0.000 0.429 304 F N 0.002 119.885 119.950 -0.111 0.000 2.662 304 F HA 0.481 5.008 4.527 -0.000 0.000 0.312 304 F C -0.929 174.845 175.800 -0.043 0.000 1.113 304 F CA -1.158 56.792 58.000 -0.083 0.000 0.951 304 F CB 1.089 40.025 39.000 -0.105 0.000 1.344 304 F HN 0.411 nan 8.300 nan 0.000 0.462 305 E N 1.160 121.493 120.200 0.222 0.000 2.222 305 E HA 0.712 5.062 4.350 0.000 0.000 0.272 305 E C -1.216 175.611 176.600 0.378 0.000 0.982 305 E CA -0.596 55.907 56.400 0.170 0.000 0.842 305 E CB 1.792 31.560 29.700 0.115 0.000 1.144 305 E HN 0.948 nan 8.360 nan 0.000 0.397 306 S N 2.260 118.164 115.700 0.340 0.000 2.587 306 S HA 0.390 4.860 4.470 0.000 0.000 0.269 306 S C -1.294 173.493 174.600 0.313 0.000 1.154 306 S CA -1.073 57.382 58.200 0.424 0.000 0.824 306 S CB 1.632 65.290 63.200 0.762 0.000 1.118 306 S HN 0.471 nan 8.310 nan 0.000 0.462 307 E N 0.471 120.830 120.200 0.265 0.000 2.171 307 E HA 0.663 5.013 4.350 0.000 0.000 0.271 307 E C -0.693 176.020 176.600 0.188 0.000 0.916 307 E CA -0.645 55.871 56.400 0.193 0.000 0.774 307 E CB 1.721 31.500 29.700 0.131 0.000 1.128 307 E HN 1.065 nan 8.360 nan 0.000 0.403 308 V N 1.634 121.667 119.914 0.198 0.000 3.040 308 V HA 0.658 4.778 4.120 0.000 0.000 0.312 308 V C -1.458 174.746 176.094 0.183 0.000 1.115 308 V CA -1.033 61.374 62.300 0.177 0.000 0.998 308 V CB 1.583 33.563 31.823 0.262 0.000 1.042 308 V HN 0.674 nan 8.190 nan 0.000 0.433 309 Y N 3.761 124.079 120.300 0.030 0.000 2.341 309 Y HA 0.770 5.320 4.550 -0.000 0.000 0.338 309 Y C -0.715 175.206 175.900 0.036 0.000 0.965 309 Y CA -1.686 56.426 58.100 0.019 0.000 1.108 309 Y CB 1.714 40.160 38.460 -0.022 0.000 1.180 309 Y HN 0.660 nan 8.280 nan 0.000 0.458 310 I N 7.859 128.017 120.570 -0.687 0.000 2.307 310 I HA 0.193 4.363 4.170 0.000 0.000 0.289 310 I C -0.035 175.595 176.117 -0.812 0.000 1.021 310 I CA -0.677 60.329 61.300 -0.491 0.000 1.224 310 I CB 0.670 38.550 38.000 -0.199 0.000 1.376 310 I HN 0.617 nan 8.210 nan 0.000 0.470 311 L N 4.995 125.923 121.223 -0.491 0.000 2.529 311 L HA -0.022 4.318 4.340 0.000 0.000 0.287 311 L C 1.284 178.021 176.870 -0.222 0.000 1.241 311 L CA 0.280 54.953 54.840 -0.279 0.000 0.857 311 L CB 0.102 42.116 42.059 -0.075 0.000 1.113 311 L HN 0.753 nan 8.230 nan 0.000 0.504 312 S N 2.029 117.665 115.700 -0.107 0.000 2.634 312 S HA 0.111 4.581 4.470 0.000 0.000 0.261 312 S C 0.881 175.413 174.600 -0.113 0.000 1.271 312 S CA -0.591 57.555 58.200 -0.090 0.000 0.985 312 S CB 1.460 64.650 63.200 -0.016 0.000 0.968 312 S HN 0.703 nan 8.310 nan 0.000 0.568 313 K N 0.461 120.779 120.400 -0.138 0.000 2.057 313 K HA -0.174 4.146 4.320 0.000 0.000 0.207 313 K C 1.251 177.763 176.600 -0.147 0.000 1.049 313 K CA 2.078 58.233 56.287 -0.220 0.000 0.931 313 K CB -0.696 31.668 32.500 -0.227 0.000 0.714 313 K HN 0.728 nan 8.250 nan 0.000 0.440 314 D N 0.701 121.055 120.400 -0.077 0.000 2.149 314 D HA -0.150 4.490 4.640 0.000 0.000 0.198 314 D C 1.104 177.385 176.300 -0.032 0.000 0.990 314 D CA 1.278 55.254 54.000 -0.041 0.000 0.839 314 D CB 0.001 40.790 40.800 -0.019 0.000 0.948 314 D HN 0.401 nan 8.370 nan 0.000 0.460 315 E N -0.356 119.829 120.200 -0.026 0.000 2.516 315 E HA 0.135 4.485 4.350 0.000 0.000 0.199 315 E C 1.005 177.589 176.600 -0.027 0.000 1.069 315 E CA 0.348 56.743 56.400 -0.008 0.000 0.876 315 E CB 0.121 29.842 29.700 0.034 0.000 0.843 315 E HN 0.341 nan 8.360 nan 0.000 0.530 316 G N 0.905 109.671 108.800 -0.056 0.000 2.142 316 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 316 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 316 G C 0.370 175.224 174.900 -0.078 0.000 1.015 316 G CA -0.248 44.816 45.100 -0.061 0.000 0.716 316 G HN 0.484 nan 8.290 nan 0.000 0.508 317 G N -0.834 107.897 108.800 -0.115 0.000 2.606 317 G HA2 0.652 4.612 3.960 0.000 0.000 0.262 317 G HA3 0.652 4.612 3.960 0.000 0.000 0.262 317 G C 0.419 175.218 174.900 -0.169 0.000 1.394 317 G CA -0.809 44.223 45.100 -0.113 0.000 1.044 317 G HN 0.510 nan 8.290 nan 0.000 0.553 318 R N -1.404 119.025 120.500 -0.118 0.000 2.784 318 R HA 0.186 4.526 4.340 0.000 0.000 0.266 318 R C 0.745 176.919 176.300 -0.210 0.000 1.044 318 R CA 0.134 56.179 56.100 -0.091 0.000 1.151 318 R CB 0.301 30.581 30.300 -0.034 0.000 1.037 318 R HN 0.644 nan 8.270 nan 0.000 0.478 319 H N -1.173 117.878 119.070 -0.033 0.000 2.516 319 H HA 0.051 4.607 4.556 0.000 0.000 0.284 319 H C 0.303 175.602 175.328 -0.048 0.000 0.999 319 H CA 0.937 56.966 56.048 -0.033 0.000 1.303 319 H CB 0.602 30.354 29.762 -0.018 0.000 1.452 319 H HN 0.608 nan 8.280 nan 0.000 0.530 320 T N -0.594 113.994 114.554 0.058 0.000 2.912 320 T HA 0.404 4.754 4.350 0.000 0.000 0.288 320 T C -2.776 171.844 174.700 -0.133 0.000 1.030 320 T CA -2.368 59.721 62.100 -0.018 0.000 1.020 320 T CB 2.771 71.653 68.868 0.022 0.000 1.056 320 T HN -0.150 nan 8.240 nan 0.000 0.480 321 P HA 0.307 nan 4.420 nan 0.000 0.273 321 P C -0.809 176.100 177.300 -0.651 0.000 1.250 321 P CA -0.440 62.379 63.100 -0.468 0.000 0.793 321 P CB 0.306 31.717 31.700 -0.482 0.000 1.011 322 F N -1.160 118.332 119.950 -0.765 0.000 2.575 322 F HA 0.765 5.292 4.527 0.000 0.000 0.330 322 F C -0.765 174.446 175.800 -0.981 0.000 1.056 322 F CA -1.480 55.966 58.000 -0.923 0.000 0.964 322 F CB 0.552 38.939 39.000 -1.021 0.000 1.258 322 F HN 0.084 nan 8.300 nan 0.000 0.484 323 F N -0.417 119.667 119.950 0.223 0.000 2.661 323 F HA 0.595 5.122 4.527 -0.000 0.000 0.347 323 F C 0.201 176.164 175.800 0.271 0.000 1.086 323 F CA -1.563 56.539 58.000 0.170 0.000 1.016 323 F CB 0.833 39.885 39.000 0.087 0.000 1.368 323 F HN 0.343 nan 8.300 nan 0.000 0.505 324 K N 0.007 120.651 120.400 0.407 0.000 2.440 324 K HA 0.348 4.668 4.320 0.000 0.000 0.270 324 K C 0.788 177.556 176.600 0.280 0.000 0.980 324 K CA 1.117 57.580 56.287 0.293 0.000 0.953 324 K CB -0.125 32.490 32.500 0.193 0.000 0.925 324 K HN 0.917 nan 8.250 nan 0.000 0.497 325 G N 1.015 109.947 108.800 0.220 0.000 2.157 325 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 325 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 325 G C -0.492 174.540 174.900 0.220 0.000 0.979 325 G CA 0.057 45.264 45.100 0.178 0.000 0.650 325 G HN 0.580 nan 8.290 nan 0.000 0.529 326 Y N 1.590 121.946 120.300 0.093 0.000 2.442 326 Y HA 0.610 5.160 4.550 -0.000 0.000 0.330 326 Y C 0.782 176.662 175.900 -0.033 0.000 1.129 326 Y CA -0.981 57.116 58.100 -0.005 0.000 1.365 326 Y CB 0.507 38.862 38.460 -0.175 0.000 1.233 326 Y HN 0.158 nan 8.280 nan 0.000 0.529 327 R N 8.152 128.497 120.500 -0.259 0.000 2.564 327 R HA 0.312 4.652 4.340 0.000 0.000 0.282 327 R C -2.522 173.523 176.300 -0.425 0.000 1.573 327 R CA -1.657 54.291 56.100 -0.254 0.000 1.588 327 R CB 0.683 30.933 30.300 -0.084 0.000 1.154 327 R HN 0.536 nan 8.270 nan 0.000 0.606 328 P HA 0.189 nan 4.420 nan 0.000 0.306 328 P C -0.945 176.136 177.300 -0.366 0.000 1.309 328 P CA -0.533 62.163 63.100 -0.673 0.000 0.759 328 P CB 0.986 32.044 31.700 -1.070 0.000 1.314 329 Q N -0.571 119.018 119.800 -0.350 0.000 2.274 329 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 329 Q C -1.017 174.803 176.000 -0.300 0.000 0.974 329 Q CA -0.276 55.443 55.803 -0.140 0.000 0.876 329 Q CB 1.192 29.905 28.738 -0.042 0.000 1.297 329 Q HN 0.368 nan 8.270 nan 0.000 0.446 330 F N 1.523 121.522 119.950 0.082 0.000 2.402 330 F HA 0.219 4.746 4.527 0.000 0.000 0.355 330 F C -0.286 175.586 175.800 0.121 0.000 1.123 330 F CA -0.965 57.091 58.000 0.094 0.000 1.021 330 F CB 0.827 39.902 39.000 0.125 0.000 1.160 330 F HN 0.412 nan 8.300 nan 0.000 0.451 331 Y N 4.338 124.654 120.300 0.027 0.000 2.452 331 Y HA 0.415 4.965 4.550 -0.000 0.000 0.348 331 Y C -1.282 174.531 175.900 -0.145 0.000 0.985 331 Y CA -1.001 57.104 58.100 0.008 0.000 1.214 331 Y CB 0.116 38.570 38.460 -0.010 0.000 1.136 331 Y HN 0.412 nan 8.280 nan 0.000 0.523 332 F N 6.887 126.655 119.950 -0.303 0.000 2.366 332 F HA 0.415 4.942 4.527 -0.000 0.000 0.366 332 F C 0.728 176.292 175.800 -0.392 0.000 1.096 332 F CA -0.723 57.148 58.000 -0.215 0.000 1.060 332 F CB 0.868 39.795 39.000 -0.121 0.000 1.282 332 F HN 0.665 nan 8.300 nan 0.000 0.450 333 R N -0.375 119.996 120.500 -0.215 0.000 1.206 333 R HA -0.303 4.037 4.340 0.000 0.000 0.020 333 R C 1.424 177.555 176.300 -0.283 0.000 0.960 333 R CA 2.344 58.354 56.100 -0.150 0.000 1.963 333 R CB -1.662 28.608 30.300 -0.050 0.000 0.163 333 R HN 0.622 nan 8.270 nan 0.000 0.724 334 T N -2.784 111.560 114.554 -0.350 0.000 2.975 334 T HA 0.222 4.572 4.350 0.000 0.000 0.261 334 T C 0.437 175.031 174.700 -0.177 0.000 0.984 334 T CA 0.578 62.562 62.100 -0.193 0.000 0.911 334 T CB 0.726 69.566 68.868 -0.047 0.000 1.127 334 T HN 0.536 nan 8.240 nan 0.000 0.514 335 T N -0.036 114.315 114.554 -0.339 0.000 2.812 335 T HA 0.608 4.958 4.350 0.000 0.000 0.294 335 T C -1.806 172.907 174.700 0.022 0.000 1.159 335 T CA -0.915 61.168 62.100 -0.027 0.000 1.008 335 T CB 1.838 70.728 68.868 0.037 0.000 1.289 335 T HN -0.033 nan 8.240 nan 0.000 0.514 336 D N 0.379 120.908 120.400 0.214 0.000 2.193 336 D HA 0.606 5.246 4.640 0.000 0.000 0.249 336 D C -0.840 175.584 176.300 0.206 0.000 1.034 336 D CA -0.219 53.930 54.000 0.248 0.000 0.902 336 D CB 2.030 42.955 40.800 0.208 0.000 1.182 336 D HN 0.314 nan 8.370 nan 0.000 0.436 337 V N 1.869 121.936 119.914 0.257 0.000 2.567 337 V HA 0.160 4.280 4.120 0.000 0.000 0.298 337 V C 0.149 176.389 176.094 0.243 0.000 1.047 337 V CA -0.760 61.677 62.300 0.230 0.000 0.880 337 V CB 2.054 34.013 31.823 0.228 0.000 1.009 337 V HN 0.520 nan 8.190 nan 0.000 0.429 338 T N 3.499 118.131 114.554 0.129 0.000 2.926 338 T HA 0.576 4.926 4.350 0.000 0.000 0.307 338 T C 0.476 175.235 174.700 0.099 0.000 1.059 338 T CA 0.386 62.554 62.100 0.114 0.000 1.122 338 T CB 1.194 70.072 68.868 0.016 0.000 0.972 338 T HN 1.073 nan 8.240 nan 0.000 0.545 339 G N 0.845 109.749 108.800 0.175 0.000 2.692 339 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 339 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 339 G C -0.590 174.323 174.900 0.022 0.000 1.423 339 G CA -0.854 44.250 45.100 0.006 0.000 0.843 339 G HN 0.827 nan 8.290 nan 0.000 0.486 340 T N -1.628 112.873 114.554 -0.088 0.000 2.943 340 T HA 0.762 5.112 4.350 0.000 0.000 0.284 340 T C -0.192 174.472 174.700 -0.060 0.000 1.015 340 T CA -0.638 61.430 62.100 -0.053 0.000 1.042 340 T CB 1.646 70.478 68.868 -0.060 0.000 1.055 340 T HN 0.389 nan 8.240 nan 0.000 0.500 341 I N 1.228 121.806 120.570 0.012 0.000 2.436 341 I HA 0.347 4.517 4.170 0.000 0.000 0.289 341 I C -0.081 176.076 176.117 0.066 0.000 1.010 341 I CA -0.706 60.627 61.300 0.054 0.000 1.098 341 I CB 2.033 40.122 38.000 0.147 0.000 1.266 341 I HN 0.715 nan 8.210 nan 0.000 0.434 342 E N 6.847 127.069 120.200 0.038 0.000 2.114 342 E HA 0.454 4.804 4.350 0.000 0.000 0.266 342 E C -0.944 175.704 176.600 0.080 0.000 0.896 342 E CA -0.535 55.893 56.400 0.047 0.000 0.750 342 E CB 1.685 31.386 29.700 0.003 0.000 1.121 342 E HN 0.427 nan 8.360 nan 0.000 0.413 343 L N 4.343 125.633 121.223 0.111 0.000 2.468 343 L HA 0.406 4.746 4.340 0.000 0.000 0.254 343 L C -1.673 175.246 176.870 0.080 0.000 1.171 343 L CA -1.845 53.065 54.840 0.117 0.000 0.809 343 L CB -0.021 42.117 42.059 0.133 0.000 1.155 343 L HN 0.367 nan 8.230 nan 0.000 0.473 344 P HA 0.010 nan 4.420 nan 0.000 0.272 344 P C -0.844 176.487 177.300 0.051 0.000 1.240 344 P CA -0.465 62.670 63.100 0.059 0.000 0.791 344 P CB 0.563 32.299 31.700 0.061 0.000 0.978 345 E N -0.102 120.123 120.200 0.042 0.000 2.415 345 E HA 0.221 4.571 4.350 0.000 0.000 0.263 345 E C 0.922 177.543 176.600 0.035 0.000 0.995 345 E CA 0.756 57.178 56.400 0.036 0.000 0.915 345 E CB -0.523 29.195 29.700 0.030 0.000 0.951 345 E HN 0.773 nan 8.360 nan 0.000 0.449 346 G N 2.671 111.491 108.800 0.034 0.000 2.259 346 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 346 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 346 G C 0.124 175.043 174.900 0.031 0.000 1.001 346 G CA -0.014 45.105 45.100 0.030 0.000 0.627 346 G HN 0.974 nan 8.290 nan 0.000 0.501 347 V N -1.439 118.496 119.914 0.036 0.000 2.383 347 V HA 0.857 4.977 4.120 0.000 0.000 0.275 347 V C 0.834 176.956 176.094 0.046 0.000 1.036 347 V CA -0.203 62.114 62.300 0.029 0.000 0.889 347 V CB 1.727 33.562 31.823 0.020 0.000 0.985 347 V HN 0.131 nan 8.190 nan 0.000 0.459 348 E N 4.636 124.866 120.200 0.049 0.000 2.340 348 E HA 0.239 4.589 4.350 0.000 0.000 0.198 348 E C 0.440 177.115 176.600 0.125 0.000 0.961 348 E CA 0.733 57.193 56.400 0.101 0.000 0.905 348 E CB 0.964 30.729 29.700 0.109 0.000 0.884 348 E HN 0.941 nan 8.360 nan 0.000 0.491 349 M N -0.655 118.941 119.600 -0.008 0.000 2.470 349 M HA 0.416 4.896 4.480 0.000 0.000 0.285 349 M C -1.629 174.440 176.300 -0.386 0.000 1.213 349 M CA -0.750 54.412 55.300 -0.231 0.000 0.901 349 M CB 2.478 34.923 32.600 -0.257 0.000 1.718 349 M HN -0.353 nan 8.290 nan 0.000 0.469 350 V N 4.171 123.624 119.914 -0.769 0.000 2.398 350 V HA 0.454 4.574 4.120 0.000 0.000 0.286 350 V C 0.198 175.844 176.094 -0.747 0.000 1.026 350 V CA -0.663 61.156 62.300 -0.800 0.000 0.868 350 V CB 1.582 32.680 31.823 -1.208 0.000 0.982 350 V HN 0.871 nan 8.190 nan 0.000 0.443 351 M N 5.706 125.053 119.600 -0.422 0.000 2.255 351 M HA 0.419 4.899 4.480 0.000 0.000 0.336 351 M C -2.490 173.653 176.300 -0.262 0.000 1.135 351 M CA -2.691 52.427 55.300 -0.304 0.000 1.145 351 M CB 0.551 33.039 32.600 -0.187 0.000 1.473 351 M HN 0.252 nan 8.290 nan 0.000 0.462 352 P HA 0.254 nan 4.420 nan 0.000 0.271 352 P C 0.623 177.819 177.300 -0.174 0.000 1.216 352 P CA 0.735 63.721 63.100 -0.191 0.000 0.771 352 P CB 0.622 32.227 31.700 -0.158 0.000 0.864 353 G N 1.483 110.135 108.800 -0.246 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 -0.111 174.743 174.900 -0.075 0.000 0.986 353 G CA -0.366 44.638 45.100 -0.159 0.000 0.643 353 G HN 0.481 nan 8.290 nan 0.000 0.522 354 D N 1.029 121.344 120.400 -0.142 0.000 2.277 354 D HA 0.514 5.154 4.640 0.000 0.000 0.250 354 D C 0.294 176.595 176.300 0.001 0.000 1.032 354 D CA -0.318 53.659 54.000 -0.037 0.000 0.947 354 D CB 0.811 41.565 40.800 -0.077 0.000 1.159 354 D HN 0.468 nan 8.370 nan 0.000 0.460 355 N N 0.971 119.736 118.700 0.109 0.000 2.321 355 N HA 0.559 5.299 4.740 0.000 0.000 0.299 355 N C -0.989 174.588 175.510 0.113 0.000 1.048 355 N CA -0.574 52.569 53.050 0.156 0.000 0.836 355 N CB 2.535 41.154 38.487 0.220 0.000 1.269 355 N HN 0.448 nan 8.380 nan 0.000 0.486 356 I N -0.539 120.107 120.570 0.127 0.000 2.913 356 I HA 0.317 4.487 4.170 0.000 0.000 0.302 356 I C -0.885 175.321 176.117 0.149 0.000 1.246 356 I CA -0.961 60.411 61.300 0.120 0.000 1.010 356 I CB 2.547 40.605 38.000 0.097 0.000 1.259 356 I HN 0.554 nan 8.210 nan 0.000 0.434 357 K N 6.676 127.155 120.400 0.132 0.000 2.270 357 K HA 0.494 4.814 4.320 0.000 0.000 0.276 357 K C -0.993 175.698 176.600 0.151 0.000 1.023 357 K CA -0.227 56.143 56.287 0.139 0.000 0.955 357 K CB 0.795 33.362 32.500 0.111 0.000 0.975 357 K HN 0.664 nan 8.250 nan 0.000 0.471 358 M N 4.175 123.874 119.600 0.166 0.000 2.325 358 M HA 0.221 4.701 4.480 0.000 0.000 0.285 358 M C -1.945 174.402 176.300 0.079 0.000 1.119 358 M CA -0.781 54.612 55.300 0.154 0.000 0.959 358 M CB 1.787 34.531 32.600 0.239 0.000 1.737 358 M HN 0.324 nan 8.290 nan 0.000 0.486 359 V N 5.077 124.991 119.914 -0.001 0.000 2.407 359 V HA 0.578 4.698 4.120 0.000 0.000 0.278 359 V C -0.411 175.519 176.094 -0.274 0.000 1.037 359 V CA -0.522 61.700 62.300 -0.130 0.000 0.900 359 V CB 1.438 33.208 31.823 -0.089 0.000 0.983 359 V HN 0.686 nan 8.190 nan 0.000 0.459 360 V N 3.795 123.329 119.914 -0.633 0.000 2.628 360 V HA 0.575 4.695 4.120 0.000 0.000 0.306 360 V C 0.054 175.668 176.094 -0.799 0.000 1.045 360 V CA -0.400 61.408 62.300 -0.821 0.000 0.905 360 V CB 2.414 33.444 31.823 -1.323 0.000 0.997 360 V HN 0.914 nan 8.190 nan 0.000 0.436 361 T N 5.517 119.757 114.554 -0.522 0.000 2.847 361 T HA 0.581 4.931 4.350 0.000 0.000 0.291 361 T C -0.400 174.110 174.700 -0.316 0.000 0.998 361 T CA -0.311 61.574 62.100 -0.359 0.000 0.967 361 T CB 0.801 69.538 68.868 -0.218 0.000 0.954 361 T HN 0.337 nan 8.240 nan 0.000 0.441 362 L N 3.333 124.391 121.223 -0.274 0.000 2.375 362 L HA 0.489 4.829 4.340 0.000 0.000 0.271 362 L C 1.714 178.479 176.870 -0.176 0.000 1.107 362 L CA -0.572 54.145 54.840 -0.205 0.000 0.806 362 L CB 1.012 42.977 42.059 -0.155 0.000 1.146 362 L HN 0.656 nan 8.230 nan 0.000 0.447 363 I N 0.110 120.553 120.570 -0.211 0.000 2.439 363 I HA -0.101 4.069 4.170 0.000 0.000 0.251 363 I C 0.309 176.175 176.117 -0.418 0.000 1.139 363 I CA 0.732 61.836 61.300 -0.327 0.000 1.438 363 I CB 0.187 37.940 38.000 -0.413 0.000 1.085 363 I HN 0.614 nan 8.210 nan 0.000 0.427 364 H N 0.362 119.405 119.070 -0.046 0.000 2.797 364 H HA 0.431 4.987 4.556 0.000 0.000 0.372 364 H C -2.459 172.822 175.328 -0.078 0.000 1.168 364 H CA -2.265 53.751 56.048 -0.053 0.000 1.163 364 H CB 1.303 31.040 29.762 -0.041 0.000 1.778 364 H HN -0.060 nan 8.280 nan 0.000 0.551 365 P HA 0.252 nan 4.420 nan 0.000 0.282 365 P C -0.732 176.528 177.300 -0.068 0.000 1.249 365 P CA -0.067 63.015 63.100 -0.031 0.000 0.806 365 P CB 1.600 33.274 31.700 -0.043 0.000 0.984 366 I N 1.079 121.565 120.570 -0.140 0.000 2.608 366 I HA 0.392 4.562 4.170 0.000 0.000 0.295 366 I C 0.181 176.197 176.117 -0.168 0.000 1.049 366 I CA -1.310 59.867 61.300 -0.205 0.000 1.063 366 I CB 2.241 39.979 38.000 -0.437 0.000 1.248 366 I HN 0.314 nan 8.210 nan 0.000 0.424 367 A N 8.070 130.816 122.820 -0.124 0.000 2.484 367 A HA 0.571 4.891 4.320 0.000 0.000 0.268 367 A C -0.224 177.301 177.584 -0.099 0.000 1.114 367 A CA 0.225 52.220 52.037 -0.071 0.000 0.780 367 A CB -0.177 18.785 19.000 -0.063 0.000 1.061 367 A HN 0.723 nan 8.150 nan 0.000 0.505 368 M N 1.655 121.216 119.600 -0.064 0.000 2.578 368 M HA 0.788 5.268 4.480 0.000 0.000 0.276 368 M C -2.048 174.173 176.300 -0.132 0.000 1.245 368 M CA -0.882 54.343 55.300 -0.127 0.000 0.871 368 M CB 2.456 34.894 32.600 -0.269 0.000 1.722 368 M HN 0.473 nan 8.290 nan 0.000 0.473 369 D N -0.788 119.542 120.400 -0.118 0.000 2.579 369 D HA 0.484 5.124 4.640 0.000 0.000 0.257 369 D C -1.540 174.705 176.300 -0.091 0.000 1.176 369 D CA -0.532 53.400 54.000 -0.114 0.000 0.914 369 D CB 0.630 41.396 40.800 -0.056 0.000 1.431 369 D HN 0.579 nan 8.370 nan 0.000 0.454 370 D N -0.751 119.603 120.400 -0.076 0.000 2.548 370 D HA 0.375 5.015 4.640 0.000 0.000 0.231 370 D C 1.650 177.940 176.300 -0.017 0.000 1.142 370 D CA 2.250 56.225 54.000 -0.041 0.000 0.866 370 D CB 0.373 41.154 40.800 -0.030 0.000 1.190 370 D HN 0.794 nan 8.370 nan 0.000 0.469 371 G N 0.727 109.530 108.800 0.005 0.000 2.199 371 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 371 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 371 G C 0.308 175.222 174.900 0.024 0.000 0.982 371 G CA 0.258 45.367 45.100 0.015 0.000 0.632 371 G HN 0.542 nan 8.290 nan 0.000 0.529 372 L N 1.170 122.414 121.223 0.034 0.000 2.490 372 L HA 0.724 5.064 4.340 0.000 0.000 0.274 372 L C 0.715 177.648 176.870 0.105 0.000 1.201 372 L CA -0.348 54.535 54.840 0.072 0.000 0.869 372 L CB 0.428 42.547 42.059 0.101 0.000 1.123 372 L HN 0.267 nan 8.230 nan 0.000 0.484 373 R N 3.903 124.434 120.500 0.051 0.000 2.532 373 R HA 0.752 5.092 4.340 0.000 0.000 0.272 373 R C -0.987 175.284 176.300 -0.048 0.000 1.032 373 R CA 0.025 56.091 56.100 -0.058 0.000 1.089 373 R CB 1.088 31.340 30.300 -0.081 0.000 1.098 373 R HN 0.629 nan 8.270 nan 0.000 0.526 374 F N -1.538 118.302 119.950 -0.183 0.000 2.741 374 F HA 0.836 5.363 4.527 -0.000 0.000 0.313 374 F C -1.444 174.270 175.800 -0.143 0.000 1.153 374 F CA -1.574 56.216 58.000 -0.350 0.000 0.931 374 F CB 1.037 39.486 39.000 -0.919 0.000 1.335 374 F HN 0.527 nan 8.300 nan 0.000 0.460 375 A N 1.456 124.356 122.820 0.134 0.000 2.356 375 A HA 0.870 5.190 4.320 0.000 0.000 0.323 375 A C -1.216 176.454 177.584 0.145 0.000 1.119 375 A CA -0.938 51.151 52.037 0.086 0.000 0.790 375 A CB 1.143 20.177 19.000 0.058 0.000 1.273 375 A HN 0.762 nan 8.150 nan 0.000 0.452 376 I N 1.444 122.023 120.570 0.015 0.000 2.362 376 I HA 0.432 4.602 4.170 0.000 0.000 0.289 376 I C -0.044 175.989 176.117 -0.140 0.000 0.994 376 I CA -0.317 60.878 61.300 -0.176 0.000 1.158 376 I CB 1.553 39.433 38.000 -0.201 0.000 1.315 376 I HN 0.686 nan 8.210 nan 0.000 0.451 377 R N 4.597 124.994 120.500 -0.172 0.000 2.740 377 R HA 0.519 4.859 4.340 0.000 0.000 0.282 377 R C -0.869 175.366 176.300 -0.109 0.000 0.969 377 R CA -0.855 55.182 56.100 -0.106 0.000 0.918 377 R CB 2.448 32.704 30.300 -0.072 0.000 1.175 377 R HN 0.510 nan 8.270 nan 0.000 0.464 378 E N 1.172 121.341 120.200 -0.052 0.000 2.256 378 E HA 0.213 4.563 4.350 0.000 0.000 0.243 378 E C -0.492 176.103 176.600 -0.008 0.000 0.925 378 E CA -0.376 56.013 56.400 -0.019 0.000 0.748 378 E CB 1.415 31.141 29.700 0.043 0.000 1.206 378 E HN 0.891 nan 8.360 nan 0.000 0.428 379 G N 2.530 111.322 108.800 -0.013 0.000 2.354 379 G HA2 -0.248 3.712 3.960 0.000 0.000 0.278 379 G HA3 -0.248 3.712 3.960 0.000 0.000 0.278 379 G C 0.924 175.817 174.900 -0.011 0.000 0.953 379 G CA 0.458 45.556 45.100 -0.004 0.000 1.346 379 G HN 1.039 nan 8.290 nan 0.000 0.467 380 G N 0.570 109.356 108.800 -0.023 0.000 2.562 380 G HA2 -0.330 3.630 3.960 0.000 0.000 0.241 380 G HA3 -0.330 3.630 3.960 0.000 0.000 0.241 380 G C 0.893 175.758 174.900 -0.058 0.000 1.120 380 G CA 1.407 46.481 45.100 -0.042 0.000 0.673 380 G HN 1.820 nan 8.290 nan 0.000 0.519 381 R N 1.821 122.298 120.500 -0.037 0.000 2.491 381 R HA 0.524 4.864 4.340 0.000 0.000 0.283 381 R C -0.156 176.115 176.300 -0.049 0.000 1.072 381 R CA 0.701 56.779 56.100 -0.036 0.000 1.048 381 R CB 0.379 30.672 30.300 -0.011 0.000 0.983 381 R HN 0.122 nan 8.270 nan 0.000 0.450 382 T N 4.776 119.296 114.554 -0.057 0.000 2.749 382 T HA 0.211 4.561 4.350 0.000 0.000 0.295 382 T C 0.887 175.562 174.700 -0.041 0.000 0.936 382 T CA -0.311 61.753 62.100 -0.059 0.000 1.060 382 T CB 1.145 69.973 68.868 -0.066 0.000 0.904 382 T HN 0.596 nan 8.240 nan 0.000 0.500 383 V N 1.032 120.923 119.914 -0.037 0.000 3.635 383 V HA 0.673 4.793 4.120 0.000 0.000 0.266 383 V C 0.744 176.817 176.094 -0.036 0.000 1.316 383 V CA 0.459 62.743 62.300 -0.027 0.000 1.060 383 V CB -0.080 31.748 31.823 0.009 0.000 0.820 383 V HN 0.874 nan 8.190 nan 0.000 0.447 384 G N -0.801 107.982 108.800 -0.028 0.000 2.623 384 G HA2 0.787 4.747 3.960 0.000 0.000 0.290 384 G HA3 0.787 4.747 3.960 0.000 0.000 0.290 384 G C -1.558 173.338 174.900 -0.006 0.000 1.437 384 G CA -0.184 44.905 45.100 -0.019 0.000 0.798 384 G HN 0.938 nan 8.290 nan 0.000 0.488 385 A N -1.086 121.734 122.820 0.000 0.000 2.475 385 A HA 1.031 5.351 4.320 0.000 0.000 0.301 385 A C 0.062 177.504 177.584 -0.236 0.000 1.059 385 A CA 0.023 51.989 52.037 -0.117 0.000 0.710 385 A CB 1.981 20.945 19.000 -0.060 0.000 1.288 385 A HN 2.210 nan 8.150 nan 0.000 0.408 386 G N -1.123 107.240 108.800 -0.729 0.000 2.682 386 G HA2 0.684 4.644 3.960 0.000 0.000 0.290 386 G HA3 0.684 4.644 3.960 0.000 0.000 0.290 386 G C -1.741 172.560 174.900 -0.997 0.000 1.425 386 G CA -0.043 44.568 45.100 -0.816 0.000 0.807 386 G HN 1.819 nan 8.290 nan 0.000 0.482 387 V N -0.157 119.544 119.914 -0.356 0.000 2.789 387 V HA 0.635 4.755 4.120 0.000 0.000 0.311 387 V C -0.573 175.662 176.094 0.234 0.000 1.073 387 V CA -0.725 61.533 62.300 -0.071 0.000 0.921 387 V CB 1.954 33.755 31.823 -0.037 0.000 1.009 387 V HN 0.703 nan 8.190 nan 0.000 0.426 388 V N 7.528 127.585 119.914 0.238 0.000 2.421 388 V HA 0.274 4.394 4.120 0.000 0.000 0.271 388 V C 1.413 177.584 176.094 0.127 0.000 1.031 388 V CA 0.933 63.324 62.300 0.152 0.000 1.032 388 V CB 0.439 32.204 31.823 -0.097 0.000 1.009 388 V HN 1.152 nan 8.190 nan 0.000 0.477 389 A N 5.793 128.722 122.820 0.182 0.000 1.930 389 A HA 0.086 4.406 4.320 0.000 0.000 0.215 389 A C 0.886 178.518 177.584 0.079 0.000 1.176 389 A CA 1.026 53.134 52.037 0.118 0.000 0.632 389 A CB 0.100 19.179 19.000 0.132 0.000 0.819 389 A HN 0.836 nan 8.150 nan 0.000 0.445 390 K N -0.899 119.560 120.400 0.099 0.000 2.580 390 K HA 0.482 4.802 4.320 0.000 0.000 0.258 390 K C -0.877 175.761 176.600 0.063 0.000 0.936 390 K CA -0.545 55.771 56.287 0.048 0.000 0.852 390 K CB 1.069 33.592 32.500 0.037 0.000 1.329 390 K HN 0.319 nan 8.250 nan 0.000 0.430 391 V N 1.503 121.401 119.914 -0.027 0.000 2.881 391 V HA 0.327 4.447 4.120 0.000 0.000 0.303 391 V C 0.395 176.491 176.094 0.002 0.000 1.070 391 V CA -0.248 62.017 62.300 -0.059 0.000 1.074 391 V CB 0.632 32.188 31.823 -0.445 0.000 1.012 391 V HN 0.930 nan 8.190 nan 0.000 0.482 392 L N 3.046 124.303 121.223 0.058 0.000 2.653 392 L HA 0.712 5.052 4.340 0.000 0.000 0.230 392 L C 1.097 178.029 176.870 0.104 0.000 1.055 392 L CA 0.720 55.596 54.840 0.059 0.000 0.880 392 L CB 0.407 42.480 42.059 0.024 0.000 1.195 392 L HN 1.016 nan 8.230 nan 0.000 0.492 393 G N 0.000 108.906 108.800 0.176 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 45.194 45.100 0.157 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925