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 3cw0_1_B DATA FIRST_RESID 2 DATA SEQUENCE THFSQQDNFS VAARVLGALF YYAPESAEAA PLVAVLTSDG WETQWPLPEA DATA SEQUENCE SLAPLVTAFQ TQCEETHAQA WQRLFVGPWA LPSPPWGSVW LDRESVLFGD DATA SEQUENCE STLALRQWMR EKGIQFEMKQ NEPEDHFGSL LLMAAWLAEN GRQTECEELL DATA SEQUENCE AWHLFPWSTR FLDVFIEKAE HPFYRALGEL ARLTLAQWQS QLLIPVAVKP DATA SEQUENCE LFR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 H N 1.777 120.808 119.070 -0.065 0.000 2.790 3 H HA 0.235 4.789 4.556 -0.003 0.000 0.358 3 H C 1.492 176.736 175.328 -0.139 0.000 1.103 3 H CA 0.771 56.759 56.048 -0.101 0.000 1.426 3 H CB 0.703 30.343 29.762 -0.203 0.000 1.424 3 H HN 0.503 nan 8.280 nan 0.000 0.599 4 F N 2.359 121.929 119.950 -0.634 0.000 2.269 4 F HA -0.145 4.380 4.527 -0.005 0.000 0.301 4 F C 2.266 177.831 175.800 -0.392 0.000 1.082 4 F CA 0.763 58.525 58.000 -0.397 0.000 1.360 4 F CB -0.592 38.181 39.000 -0.377 0.000 1.041 4 F HN 0.388 nan 8.300 nan 0.000 0.512 5 S N -0.597 114.330 115.700 -1.288 0.000 2.474 5 S HA -0.133 4.335 4.470 -0.004 0.000 0.235 5 S C 1.441 175.776 174.600 -0.442 0.000 0.997 5 S CA 0.671 58.119 58.200 -1.253 0.000 0.949 5 S CB -0.532 61.968 63.200 -1.166 0.000 0.766 5 S HN 0.583 nan 8.310 nan 0.000 0.517 6 Q N 1.312 120.974 119.800 -0.230 0.000 2.204 6 Q HA 0.317 4.654 4.340 -0.004 0.000 0.209 6 Q C 0.334 176.316 176.000 -0.030 0.000 0.861 6 Q CA 0.003 55.748 55.803 -0.096 0.000 0.971 6 Q CB 0.161 28.852 28.738 -0.080 0.000 1.095 6 Q HN 0.976 nan 8.270 nan 0.000 0.486 7 Q N -1.846 117.955 119.800 0.001 0.000 2.707 7 Q HA 0.345 4.683 4.340 -0.004 0.000 0.307 7 Q C -1.185 174.876 176.000 0.101 0.000 0.934 7 Q CA -0.855 54.974 55.803 0.044 0.000 0.753 7 Q CB 0.730 29.491 28.738 0.037 0.000 1.478 7 Q HN -0.182 nan 8.270 nan 0.000 0.458 8 D N 0.534 120.991 120.400 0.095 0.000 2.708 8 D HA -0.214 4.424 4.640 -0.004 0.000 0.236 8 D C -0.772 175.599 176.300 0.118 0.000 1.146 8 D CA 1.452 55.522 54.000 0.118 0.000 0.662 8 D CB -1.617 39.286 40.800 0.171 0.000 1.059 8 D HN 0.905 nan 8.370 nan 0.000 0.428 9 N N -1.633 117.109 118.700 0.070 0.000 2.710 9 N HA -0.310 4.428 4.740 -0.004 0.000 0.249 9 N C 1.023 176.544 175.510 0.018 0.000 1.059 9 N CA 0.522 53.582 53.050 0.016 0.000 0.720 9 N CB -0.929 37.529 38.487 -0.049 0.000 0.983 9 N HN 0.408 nan 8.380 nan 0.000 0.544 10 F N 1.921 121.858 119.950 -0.022 0.000 2.026 10 F HA -0.277 4.247 4.527 -0.004 0.000 0.296 10 F C 2.597 178.315 175.800 -0.137 0.000 1.133 10 F CA 2.198 60.141 58.000 -0.097 0.000 1.188 10 F CB -0.642 38.173 39.000 -0.309 0.000 0.968 10 F HN 0.249 nan 8.300 nan 0.000 0.476 11 S N -0.128 115.500 115.700 -0.119 0.000 2.370 11 S HA -0.198 4.269 4.470 -0.004 0.000 0.226 11 S C 2.057 176.537 174.600 -0.201 0.000 1.033 11 S CA 1.580 59.671 58.200 -0.181 0.000 1.011 11 S CB -1.379 61.831 63.200 0.018 0.000 0.852 11 S HN 0.269 nan 8.310 nan 0.000 0.457 12 V N 2.316 122.152 119.914 -0.131 0.000 2.358 12 V HA -0.061 4.057 4.120 -0.004 0.000 0.246 12 V C 3.120 179.135 176.094 -0.131 0.000 1.047 12 V CA 1.691 63.940 62.300 -0.085 0.000 1.035 12 V CB -1.318 30.475 31.823 -0.050 0.000 0.658 12 V HN 0.686 nan 8.190 nan 0.000 0.452 13 A N -0.334 122.318 122.820 -0.280 0.000 1.930 13 A HA -0.041 4.277 4.320 -0.004 0.000 0.217 13 A C 2.403 179.960 177.584 -0.046 0.000 1.175 13 A CA 1.783 53.535 52.037 -0.474 0.000 0.627 13 A CB -0.706 17.800 19.000 -0.823 0.000 0.815 13 A HN 0.562 nan 8.150 nan 0.000 0.443 14 A N 0.004 122.757 122.820 -0.111 0.000 1.908 14 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 14 A C 2.240 179.839 177.584 0.025 0.000 1.181 14 A CA 1.691 53.682 52.037 -0.075 0.000 0.627 14 A CB -0.452 18.215 19.000 -0.555 0.000 0.818 14 A HN 0.550 nan 8.150 nan 0.000 0.445 15 R N -0.963 119.540 120.500 0.005 0.000 2.092 15 R HA -0.034 4.303 4.340 -0.004 0.000 0.231 15 R C 2.019 178.417 176.300 0.163 0.000 1.119 15 R CA 1.290 57.439 56.100 0.082 0.000 0.970 15 R CB -0.401 29.936 30.300 0.062 0.000 0.864 15 R HN 0.395 nan 8.270 nan 0.000 0.440 16 V N 1.214 121.247 119.914 0.198 0.000 2.323 16 V HA -0.203 3.915 4.120 -0.004 0.000 0.244 16 V C 2.233 178.526 176.094 0.333 0.000 1.041 16 V CA 1.577 64.036 62.300 0.266 0.000 1.025 16 V CB -0.334 31.716 31.823 0.379 0.000 0.656 16 V HN 0.260 nan 8.190 nan 0.000 0.451 17 L N 0.214 121.692 121.223 0.425 0.000 2.017 17 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 17 L C 2.672 179.886 176.870 0.575 0.000 1.073 17 L CA 1.873 57.030 54.840 0.529 0.000 0.745 17 L CB -1.224 41.151 42.059 0.527 0.000 0.894 17 L HN 0.465 nan 8.230 nan 0.000 0.432 18 G N -0.455 108.560 108.800 0.358 0.000 2.446 18 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 18 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 18 G C 1.761 176.894 174.900 0.389 0.000 1.168 18 G CA 0.856 46.138 45.100 0.302 0.000 0.771 18 G HN 0.469 nan 8.290 nan 0.000 0.551 19 A N 0.421 123.458 122.820 0.361 0.000 1.933 19 A HA 0.102 4.419 4.320 -0.004 0.000 0.218 19 A C 2.412 180.247 177.584 0.418 0.000 1.175 19 A CA 1.240 53.552 52.037 0.459 0.000 0.628 19 A CB -0.390 18.832 19.000 0.370 0.000 0.814 19 A HN 0.359 nan 8.150 nan 0.000 0.444 20 L N -2.246 119.192 121.223 0.358 0.000 2.291 20 L HA -0.082 4.255 4.340 -0.004 0.000 0.214 20 L C 2.175 179.196 176.870 0.251 0.000 1.120 20 L CA 0.820 55.824 54.840 0.274 0.000 0.799 20 L CB -0.317 41.879 42.059 0.228 0.000 0.925 20 L HN 0.416 nan 8.230 nan 0.000 0.446 21 F N -2.224 117.903 119.950 0.295 0.000 2.416 21 F HA -0.143 4.381 4.527 -0.005 0.000 0.296 21 F C 2.197 178.020 175.800 0.038 0.000 1.099 21 F CA 0.886 58.962 58.000 0.127 0.000 1.427 21 F CB -0.088 39.126 39.000 0.357 0.000 1.079 21 F HN -0.042 nan 8.300 nan 0.000 0.536 22 Y N -1.453 118.942 120.300 0.158 0.000 2.436 22 Y HA 0.115 4.662 4.550 -0.004 0.000 0.288 22 Y C -0.194 175.555 175.900 -0.250 0.000 1.112 22 Y CA 0.176 58.163 58.100 -0.189 0.000 1.220 22 Y CB 0.077 38.232 38.460 -0.508 0.000 1.073 22 Y HN -0.177 nan 8.280 nan 0.000 0.552 23 Y N 0.445 120.797 120.300 0.087 0.000 2.387 23 Y HA 0.595 5.143 4.550 -0.004 0.000 0.336 23 Y C 0.428 175.761 175.900 -0.945 0.000 1.067 23 Y CA -1.562 56.400 58.100 -0.229 0.000 1.114 23 Y CB 0.821 39.233 38.460 -0.080 0.000 1.208 23 Y HN 0.013 nan 8.280 nan 0.000 0.458 24 A N 5.092 127.150 122.820 -1.270 0.000 2.531 24 A HA 0.153 4.471 4.320 -0.004 0.000 0.236 24 A C -1.497 175.652 177.584 -0.724 0.000 1.062 24 A CA -0.969 50.072 52.037 -1.660 0.000 0.760 24 A CB -0.174 18.323 19.000 -0.838 0.000 0.995 24 A HN 0.647 nan 8.150 nan 0.000 0.501 25 P HA -0.103 nan 4.420 nan 0.000 0.225 25 P C 0.528 177.713 177.300 -0.192 0.000 1.148 25 P CA 1.229 64.163 63.100 -0.276 0.000 0.779 25 P CB 0.210 31.804 31.700 -0.176 0.000 0.780 26 E N -0.077 120.026 120.200 -0.162 0.000 2.474 26 E HA 0.049 4.397 4.350 -0.004 0.000 0.195 26 E C 0.719 177.259 176.600 -0.101 0.000 1.039 26 E CA -0.152 56.188 56.400 -0.100 0.000 0.881 26 E CB 0.190 29.858 29.700 -0.053 0.000 0.970 26 E HN 0.292 nan 8.360 nan 0.000 0.486 27 S N -0.063 115.555 115.700 -0.136 0.000 2.593 27 S HA 0.314 4.782 4.470 -0.004 0.000 0.269 27 S C 1.360 175.884 174.600 -0.128 0.000 1.334 27 S CA -0.141 57.987 58.200 -0.120 0.000 1.015 27 S CB 1.734 64.861 63.200 -0.122 0.000 0.912 27 S HN 0.112 nan 8.310 nan 0.000 0.541 28 A N 1.259 124.004 122.820 -0.125 0.000 1.940 28 A HA -0.088 4.230 4.320 -0.004 0.000 0.219 28 A C 1.978 179.462 177.584 -0.167 0.000 1.176 28 A CA 1.840 53.803 52.037 -0.122 0.000 0.631 28 A CB -1.114 17.823 19.000 -0.105 0.000 0.814 28 A HN 0.912 nan 8.150 nan 0.000 0.446 29 E N -0.232 119.800 120.200 -0.280 0.000 2.072 29 E HA 0.043 4.390 4.350 -0.004 0.000 0.191 29 E C 2.041 178.525 176.600 -0.192 0.000 0.985 29 E CA 1.495 57.679 56.400 -0.359 0.000 0.801 29 E CB -0.282 28.859 29.700 -0.931 0.000 0.750 29 E HN 0.599 nan 8.360 nan 0.000 0.452 30 A N 0.233 122.962 122.820 -0.151 0.000 2.085 30 A HA 0.427 4.745 4.320 -0.004 0.000 0.208 30 A C 2.193 179.716 177.584 -0.102 0.000 1.191 30 A CA 0.665 52.655 52.037 -0.079 0.000 0.799 30 A CB -0.276 18.683 19.000 -0.067 0.000 0.877 30 A HN 0.220 nan 8.150 nan 0.000 0.473 31 A N 1.109 123.858 122.820 -0.117 0.000 1.948 31 A HA -0.077 4.241 4.320 -0.004 0.000 0.220 31 A C 0.052 177.582 177.584 -0.090 0.000 1.177 31 A CA 2.111 54.081 52.037 -0.111 0.000 0.636 31 A CB -1.572 17.374 19.000 -0.090 0.000 0.815 31 A HN 0.443 nan 8.150 nan 0.000 0.449 32 P HA -0.058 nan 4.420 nan 0.000 0.219 32 P C 1.400 178.671 177.300 -0.049 0.000 1.150 32 P CA 0.671 63.742 63.100 -0.049 0.000 0.814 32 P CB -0.122 31.558 31.700 -0.034 0.000 0.787 33 L N -1.367 119.824 121.223 -0.052 0.000 2.072 33 L HA -0.108 4.230 4.340 -0.004 0.000 0.205 33 L C 2.356 179.158 176.870 -0.114 0.000 1.079 33 L CA 1.149 55.957 54.840 -0.054 0.000 0.752 33 L CB -1.257 40.797 42.059 -0.008 0.000 0.906 33 L HN -0.157 nan 8.230 nan 0.000 0.436 34 V N 0.567 120.401 119.914 -0.132 0.000 2.287 34 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 34 V C 2.848 178.836 176.094 -0.177 0.000 1.053 34 V CA 1.966 64.133 62.300 -0.222 0.000 1.027 34 V CB -0.966 30.595 31.823 -0.436 0.000 0.646 34 V HN 0.489 nan 8.190 nan 0.000 0.447 35 A N -0.409 122.340 122.820 -0.119 0.000 1.908 35 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 35 A C 2.409 179.966 177.584 -0.046 0.000 1.181 35 A CA 2.145 54.145 52.037 -0.063 0.000 0.627 35 A CB -0.719 18.259 19.000 -0.037 0.000 0.818 35 A HN 0.335 nan 8.150 nan 0.000 0.445 36 V N 0.096 119.974 119.914 -0.060 0.000 2.295 36 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 36 V C 2.462 178.475 176.094 -0.135 0.000 1.049 36 V CA 1.946 64.229 62.300 -0.028 0.000 1.024 36 V CB -0.613 31.206 31.823 -0.006 0.000 0.648 36 V HN 0.578 nan 8.190 nan 0.000 0.447 37 L N 0.447 121.420 121.223 -0.416 0.000 2.395 37 L HA -0.045 4.293 4.340 -0.004 0.000 0.218 37 L C 2.083 178.650 176.870 -0.504 0.000 1.130 37 L CA 1.614 55.856 54.840 -0.996 0.000 0.826 37 L CB -0.628 40.546 42.059 -1.476 0.000 0.941 37 L HN 0.573 nan 8.230 nan 0.000 0.451 38 T N -4.332 110.142 114.554 -0.133 0.000 3.176 38 T HA 0.179 4.526 4.350 -0.004 0.000 0.263 38 T C 0.464 175.231 174.700 0.112 0.000 1.021 38 T CA -0.201 61.940 62.100 0.068 0.000 0.905 38 T CB 0.008 68.933 68.868 0.095 0.000 1.057 38 T HN 0.203 nan 8.240 nan 0.000 0.558 39 S N -0.011 115.769 115.700 0.134 0.000 2.570 39 S HA 0.634 5.102 4.470 -0.004 0.000 0.286 39 S C -1.296 173.449 174.600 0.242 0.000 1.099 39 S CA -0.970 57.323 58.200 0.155 0.000 0.913 39 S CB 1.708 64.969 63.200 0.102 0.000 1.085 39 S HN 0.093 nan 8.310 nan 0.000 0.480 40 D N 0.252 120.754 120.400 0.170 0.000 2.361 40 D HA 0.545 5.182 4.640 -0.004 0.000 0.239 40 D C 1.423 177.785 176.300 0.102 0.000 1.200 40 D CA 1.468 55.543 54.000 0.125 0.000 0.915 40 D CB 0.565 41.401 40.800 0.060 0.000 1.170 40 D HN 1.078 nan 8.370 nan 0.000 0.444 41 G N 0.530 109.337 108.800 0.011 0.000 2.493 41 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.206 41 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.206 41 G C 1.239 176.144 174.900 0.008 0.000 1.109 41 G CA 0.301 45.414 45.100 0.022 0.000 0.689 41 G HN 0.569 nan 8.290 nan 0.000 0.516 42 W N 2.611 123.938 121.300 0.046 0.000 2.350 42 W HA -0.026 4.638 4.660 0.007 0.000 0.289 42 W C 1.833 178.426 176.519 0.123 0.000 1.215 42 W CA 2.111 59.499 57.345 0.073 0.000 1.236 42 W CB -0.817 28.654 29.460 0.019 0.000 1.130 42 W HN 0.534 nan 8.180 nan 0.000 0.541 43 E N 1.178 120.777 120.200 -1.002 0.000 2.265 43 E HA -0.168 4.180 4.350 -0.004 0.000 0.196 43 E C 1.641 178.075 176.600 -0.277 0.000 0.996 43 E CA 1.753 57.561 56.400 -0.987 0.000 0.832 43 E CB -1.333 27.684 29.700 -1.139 0.000 0.756 43 E HN 0.135 nan 8.360 nan 0.000 0.491 44 T N 1.153 115.614 114.554 -0.155 0.000 2.929 44 T HA -0.081 4.267 4.350 -0.004 0.000 0.271 44 T C 1.476 176.201 174.700 0.042 0.000 1.085 44 T CA 1.268 63.343 62.100 -0.040 0.000 1.125 44 T CB 0.014 68.870 68.868 -0.020 0.000 0.874 44 T HN 0.274 nan 8.240 nan 0.000 0.494 45 Q N -1.371 118.500 119.800 0.119 0.000 2.246 45 Q HA 0.096 4.433 4.340 -0.004 0.000 0.222 45 Q C 0.180 176.308 176.000 0.213 0.000 0.851 45 Q CA -0.241 55.656 55.803 0.157 0.000 0.945 45 Q CB 0.670 29.512 28.738 0.172 0.000 1.122 45 Q HN 0.533 nan 8.270 nan 0.000 0.508 46 W N 4.639 126.004 121.300 0.108 0.000 2.272 46 W HA 0.196 4.852 4.660 -0.007 0.000 0.318 46 W C -2.370 174.214 176.519 0.109 0.000 1.255 46 W CA -1.722 55.722 57.345 0.164 0.000 1.200 46 W CB 1.041 30.666 29.460 0.275 0.000 1.170 46 W HN -0.116 nan 8.180 nan 0.000 0.549 47 P HA 0.225 nan 4.420 nan 0.000 0.231 47 P C -0.900 176.493 177.300 0.155 0.000 1.811 47 P CA 0.436 63.565 63.100 0.048 0.000 1.051 47 P CB 0.062 31.780 31.700 0.031 0.000 1.951 48 L N 2.250 123.621 121.223 0.247 0.000 2.415 48 L HA 0.517 4.855 4.340 -0.004 0.000 0.256 48 L C -2.423 174.514 176.870 0.113 0.000 1.010 48 L CA -2.724 52.227 54.840 0.186 0.000 0.826 48 L CB 2.693 44.904 42.059 0.254 0.000 1.405 48 L HN -0.082 nan 8.230 nan 0.000 0.410 49 P HA -0.018 nan 4.420 nan 0.000 0.267 49 P C 0.258 177.569 177.300 0.018 0.000 1.201 49 P CA 0.031 63.150 63.100 0.032 0.000 0.775 49 P CB 0.650 32.359 31.700 0.015 0.000 0.854 50 E N 2.053 122.253 120.200 -0.000 0.000 2.077 50 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 50 E C 1.740 178.323 176.600 -0.028 0.000 0.989 50 E CA 1.332 57.717 56.400 -0.025 0.000 0.800 50 E CB -0.294 29.390 29.700 -0.027 0.000 0.746 50 E HN 0.486 nan 8.360 nan 0.000 0.452 51 A N 1.071 123.881 122.820 -0.018 0.000 1.873 51 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 51 A C 2.357 179.929 177.584 -0.020 0.000 1.193 51 A CA 2.565 54.591 52.037 -0.019 0.000 0.629 51 A CB -0.885 18.106 19.000 -0.015 0.000 0.826 51 A HN 0.460 nan 8.150 nan 0.000 0.447 52 S N -0.484 115.209 115.700 -0.012 0.000 2.481 52 S HA 0.102 4.570 4.470 -0.004 0.000 0.231 52 S C 1.604 176.200 174.600 -0.007 0.000 0.996 52 S CA 1.098 59.291 58.200 -0.011 0.000 0.942 52 S CB -0.355 62.841 63.200 -0.006 0.000 0.768 52 S HN 0.430 nan 8.310 nan 0.000 0.520 53 L N 0.719 121.933 121.223 -0.014 0.000 2.307 53 L HA 0.206 4.544 4.340 -0.004 0.000 0.211 53 L C 2.920 179.766 176.870 -0.040 0.000 1.099 53 L CA 0.707 55.529 54.840 -0.030 0.000 0.816 53 L CB -0.609 41.383 42.059 -0.113 0.000 0.952 53 L HN 0.392 nan 8.230 nan 0.000 0.455 54 A N 1.095 123.886 122.820 -0.049 0.000 1.883 54 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 54 A C -0.045 177.534 177.584 -0.008 0.000 1.186 54 A CA 1.590 53.601 52.037 -0.043 0.000 0.624 54 A CB -1.770 17.207 19.000 -0.039 0.000 0.822 54 A HN 0.265 nan 8.150 nan 0.000 0.444 55 P HA -0.108 nan 4.420 nan 0.000 0.218 55 P C 1.344 178.641 177.300 -0.006 0.000 1.148 55 P CA 0.808 63.899 63.100 -0.014 0.000 0.822 55 P CB -0.102 31.578 31.700 -0.034 0.000 0.784 56 L N -1.556 119.682 121.223 0.024 0.000 2.131 56 L HA -0.095 4.243 4.340 -0.004 0.000 0.206 56 L C 2.352 179.383 176.870 0.269 0.000 1.087 56 L CA 0.808 55.663 54.840 0.026 0.000 0.767 56 L CB -0.973 41.130 42.059 0.074 0.000 0.917 56 L HN -0.172 nan 8.230 nan 0.000 0.441 57 V N -0.159 119.985 119.914 0.383 0.000 2.278 57 V HA -0.379 3.739 4.120 -0.004 0.000 0.251 57 V C 2.546 178.848 176.094 0.346 0.000 1.062 57 V CA 2.587 65.175 62.300 0.479 0.000 1.038 57 V CB -0.792 31.118 31.823 0.145 0.000 0.646 57 V HN 0.481 nan 8.190 nan 0.000 0.447 58 T N -0.473 114.186 114.554 0.176 0.000 2.812 58 T HA -0.021 4.326 4.350 -0.004 0.000 0.264 58 T C 2.017 176.771 174.700 0.091 0.000 1.042 58 T CA 1.309 63.478 62.100 0.115 0.000 1.140 58 T CB -0.304 68.597 68.868 0.055 0.000 0.870 58 T HN 0.578 nan 8.240 nan 0.000 0.445 59 A N 1.081 123.912 122.820 0.018 0.000 1.877 59 A HA -0.043 4.275 4.320 -0.004 0.000 0.216 59 A C 1.900 179.462 177.584 -0.036 0.000 1.186 59 A CA 1.401 53.390 52.037 -0.080 0.000 0.620 59 A CB -1.077 17.786 19.000 -0.229 0.000 0.822 59 A HN 0.444 nan 8.150 nan 0.000 0.443 60 F N 0.066 120.033 119.950 0.028 0.000 2.192 60 F HA -0.191 4.332 4.527 -0.006 0.000 0.301 60 F C 2.514 178.423 175.800 0.182 0.000 1.079 60 F CA 1.857 59.883 58.000 0.043 0.000 1.303 60 F CB -0.339 38.621 39.000 -0.066 0.000 1.024 60 F HN 0.338 nan 8.300 nan 0.000 0.494 61 Q N -0.983 119.002 119.800 0.309 0.000 2.360 61 Q HA 0.064 4.401 4.340 -0.004 0.000 0.202 61 Q C 0.220 176.315 176.000 0.158 0.000 0.915 61 Q CA 0.049 55.990 55.803 0.230 0.000 0.943 61 Q CB 0.120 28.969 28.738 0.185 0.000 1.064 61 Q HN 0.128 nan 8.270 nan 0.000 0.511 62 T N 2.158 116.792 114.554 0.133 0.000 2.853 62 T HA 0.038 4.386 4.350 -0.004 0.000 0.298 62 T C 0.232 174.956 174.700 0.040 0.000 0.978 62 T CA -0.060 62.077 62.100 0.060 0.000 1.152 62 T CB 0.751 69.628 68.868 0.016 0.000 0.914 62 T HN 0.057 nan 8.240 nan 0.000 0.539 63 Q N 0.970 120.776 119.800 0.010 0.000 2.368 63 Q HA 0.462 4.800 4.340 -0.004 0.000 0.237 63 Q C -0.049 175.911 176.000 -0.067 0.000 0.987 63 Q CA -0.266 55.525 55.803 -0.020 0.000 0.896 63 Q CB 1.336 30.066 28.738 -0.013 0.000 1.241 63 Q HN 0.832 nan 8.270 nan 0.000 0.485 64 C N 0.684 119.929 119.300 -0.091 0.000 3.247 64 C HA 0.159 4.616 4.460 -0.004 0.000 0.375 64 C C 1.460 176.405 174.990 -0.075 0.000 1.102 64 C CA -0.456 58.485 59.018 -0.128 0.000 1.227 64 C CB 1.184 28.738 27.740 -0.310 0.000 1.586 64 C HN 1.079 nan 8.230 nan 0.000 0.544 65 E N 1.670 121.843 120.200 -0.046 0.000 2.153 65 E HA -0.133 4.215 4.350 -0.004 0.000 0.194 65 E C 0.697 177.306 176.600 0.015 0.000 0.988 65 E CA 1.097 57.489 56.400 -0.014 0.000 0.811 65 E CB 0.098 29.795 29.700 -0.005 0.000 0.746 65 E HN 0.745 nan 8.360 nan 0.000 0.466 66 E N 0.817 121.045 120.200 0.047 0.000 2.316 66 E HA 0.035 4.383 4.350 -0.004 0.000 0.275 66 E C -0.873 175.834 176.600 0.178 0.000 1.029 66 E CA -0.264 56.217 56.400 0.136 0.000 0.871 66 E CB 0.899 30.743 29.700 0.241 0.000 1.022 66 E HN -0.013 nan 8.360 nan 0.000 0.418 67 T N 3.292 117.909 114.554 0.106 0.000 2.926 67 T HA 0.010 4.358 4.350 -0.004 0.000 0.307 67 T C 0.938 175.678 174.700 0.066 0.000 1.059 67 T CA 0.018 62.140 62.100 0.037 0.000 1.122 67 T CB 0.388 69.281 68.868 0.041 0.000 0.972 67 T HN 0.571 nan 8.240 nan 0.000 0.545 68 H N 1.572 120.666 119.070 0.039 0.000 2.321 68 H HA -0.179 4.374 4.556 -0.004 0.000 0.295 68 H C 2.382 177.792 175.328 0.137 0.000 1.102 68 H CA 1.468 57.487 56.048 -0.048 0.000 1.266 68 H CB -0.068 29.542 29.762 -0.254 0.000 1.363 68 H HN 0.728 nan 8.280 nan 0.000 0.492 69 A N 0.944 123.891 122.820 0.211 0.000 1.883 69 A HA -0.286 4.031 4.320 -0.004 0.000 0.217 69 A C 2.216 179.939 177.584 0.232 0.000 1.186 69 A CA 1.997 54.154 52.037 0.200 0.000 0.624 69 A CB -0.586 18.482 19.000 0.113 0.000 0.822 69 A HN 0.495 nan 8.150 nan 0.000 0.444 70 Q N -0.790 119.110 119.800 0.167 0.000 2.084 70 Q HA -0.078 4.260 4.340 -0.004 0.000 0.202 70 Q C 2.437 178.524 176.000 0.145 0.000 0.978 70 Q CA 1.425 57.314 55.803 0.143 0.000 0.844 70 Q CB -0.387 28.420 28.738 0.115 0.000 0.898 70 Q HN 0.698 nan 8.270 nan 0.000 0.426 71 A N 0.005 122.917 122.820 0.153 0.000 1.873 71 A HA -0.199 4.119 4.320 -0.004 0.000 0.215 71 A C 1.724 179.325 177.584 0.028 0.000 1.186 71 A CA 1.157 53.250 52.037 0.094 0.000 0.616 71 A CB -1.034 17.970 19.000 0.008 0.000 0.823 71 A HN 0.619 nan 8.150 nan 0.000 0.442 72 W N 0.560 121.811 121.300 -0.083 0.000 2.358 72 W HA -0.218 4.440 4.660 -0.004 0.000 0.303 72 W C 2.409 178.972 176.519 0.073 0.000 1.208 72 W CA 2.186 59.489 57.345 -0.070 0.000 1.274 72 W CB -0.173 29.305 29.460 0.031 0.000 1.138 72 W HN 0.466 nan 8.180 nan 0.000 0.515 73 Q N 0.792 120.744 119.800 0.253 0.000 2.061 73 Q HA -0.268 4.069 4.340 -0.004 0.000 0.204 73 Q C 2.320 178.285 176.000 -0.059 0.000 0.984 73 Q CA 2.533 58.400 55.803 0.107 0.000 0.846 73 Q CB -0.638 28.188 28.738 0.146 0.000 0.902 73 Q HN 0.355 nan 8.270 nan 0.000 0.421 74 R N -0.786 119.688 120.500 -0.042 0.000 2.075 74 R HA -0.058 4.280 4.340 -0.004 0.000 0.232 74 R C 2.190 178.394 176.300 -0.160 0.000 1.126 74 R CA 1.484 57.548 56.100 -0.059 0.000 0.963 74 R CB -0.210 30.083 30.300 -0.013 0.000 0.858 74 R HN 0.393 nan 8.270 nan 0.000 0.435 75 L N -0.984 120.057 121.223 -0.302 0.000 2.179 75 L HA 0.003 4.341 4.340 -0.004 0.000 0.208 75 L C 1.114 177.521 176.870 -0.772 0.000 1.096 75 L CA 0.845 55.360 54.840 -0.542 0.000 0.779 75 L CB 0.095 41.729 42.059 -0.708 0.000 0.922 75 L HN 0.183 nan 8.230 nan 0.000 0.443 76 F N -3.182 116.462 119.950 -0.509 0.000 2.817 76 F HA 0.181 4.706 4.527 -0.004 0.000 0.333 76 F C 1.331 176.847 175.800 -0.474 0.000 1.085 76 F CA 0.018 57.647 58.000 -0.619 0.000 1.170 76 F CB 0.426 38.671 39.000 -1.257 0.000 1.066 76 F HN -0.302 nan 8.300 nan 0.000 0.564 77 V N -1.540 118.242 119.914 -0.220 0.000 3.134 77 V HA 0.750 4.868 4.120 -0.004 0.000 0.222 77 V C 1.028 177.091 176.094 -0.052 0.000 1.247 77 V CA 0.689 62.932 62.300 -0.095 0.000 1.281 77 V CB 0.455 32.233 31.823 -0.075 0.000 1.169 77 V HN 0.254 nan 8.190 nan 0.000 0.512 78 G N 0.469 109.215 108.800 -0.090 0.000 2.334 78 G HA2 0.089 4.047 3.960 -0.004 0.000 0.249 78 G HA3 0.089 4.047 3.960 -0.004 0.000 0.249 78 G C -2.544 172.209 174.900 -0.246 0.000 1.327 78 G CA 0.297 45.312 45.100 -0.142 0.000 0.979 78 G HN 0.066 nan 8.290 nan 0.000 0.471 79 P HA 0.154 nan 4.420 nan 0.000 0.236 79 P C 0.161 177.129 177.300 -0.555 0.000 1.177 79 P CA 0.550 63.274 63.100 -0.626 0.000 0.773 79 P CB 0.165 31.284 31.700 -0.969 0.000 0.878 80 W N 0.886 122.193 121.300 0.011 0.000 2.166 80 W HA 0.570 5.228 4.660 -0.004 0.000 0.364 80 W C 0.614 177.138 176.519 0.008 0.000 1.344 80 W CA -1.413 55.937 57.345 0.007 0.000 1.471 80 W CB 0.051 29.513 29.460 0.002 0.000 1.220 80 W HN -0.187 nan 8.180 nan 0.000 0.666 81 A N 1.463 124.450 122.820 0.279 0.000 2.565 81 A HA 0.163 4.480 4.320 -0.004 0.000 0.237 81 A C -0.265 177.388 177.584 0.115 0.000 1.053 81 A CA -0.162 51.966 52.037 0.152 0.000 0.755 81 A CB -0.332 18.735 19.000 0.113 0.000 0.980 81 A HN 0.606 nan 8.150 nan 0.000 0.506 82 L N 4.116 125.394 121.223 0.093 0.000 2.410 82 L HA 0.150 4.487 4.340 -0.004 0.000 0.273 82 L C -1.251 175.658 176.870 0.065 0.000 1.152 82 L CA -1.440 53.433 54.840 0.055 0.000 0.855 82 L CB 0.577 42.681 42.059 0.075 0.000 1.129 82 L HN 0.587 nan 8.230 nan 0.000 0.463 83 P HA -0.103 nan 4.420 nan 0.000 0.216 83 P C 0.402 177.796 177.300 0.156 0.000 1.153 83 P CA 0.882 64.018 63.100 0.059 0.000 0.848 83 P CB 0.319 32.016 31.700 -0.005 0.000 0.787 84 S N -0.573 115.267 115.700 0.234 0.000 2.542 84 S HA 0.440 4.908 4.470 -0.004 0.000 0.245 84 S C -2.804 172.142 174.600 0.578 0.000 1.325 84 S CA -1.711 56.792 58.200 0.505 0.000 1.176 84 S CB 0.133 63.631 63.200 0.496 0.000 1.045 84 S HN -0.197 nan 8.310 nan 0.000 0.481 85 P HA 0.208 nan 4.420 nan 0.000 0.271 85 P C -2.322 175.126 177.300 0.248 0.000 1.233 85 P CA -1.292 61.979 63.100 0.285 0.000 0.764 85 P CB 0.430 32.283 31.700 0.255 0.000 0.825 86 P HA 0.080 nan 4.420 nan 0.000 0.236 86 P C -0.788 176.004 177.300 -0.846 0.000 1.709 86 P CA 0.190 62.804 63.100 -0.810 0.000 0.942 86 P CB 0.114 31.294 31.700 -0.866 0.000 1.615 87 W N -0.712 120.492 121.300 -0.161 0.000 2.666 87 W HA 0.384 5.043 4.660 -0.003 0.000 0.334 87 W C 1.283 177.434 176.519 -0.615 0.000 1.051 87 W CA -0.616 56.548 57.345 -0.301 0.000 1.224 87 W CB 1.645 30.988 29.460 -0.195 0.000 1.405 87 W HN -0.058 nan 8.180 nan 0.000 0.513 88 G N 0.835 109.116 108.800 -0.866 0.000 2.421 88 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.216 88 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.216 88 G C 1.548 176.133 174.900 -0.525 0.000 1.171 88 G CA 1.499 45.664 45.100 -1.557 0.000 0.775 88 G HN 0.466 nan 8.290 nan 0.000 0.543 89 S N 0.418 115.956 115.700 -0.269 0.000 2.442 89 S HA -0.083 4.385 4.470 -0.004 0.000 0.236 89 S C 2.174 176.710 174.600 -0.107 0.000 1.007 89 S CA 1.197 59.322 58.200 -0.125 0.000 0.965 89 S CB -0.311 62.830 63.200 -0.098 0.000 0.773 89 S HN 0.107 nan 8.310 nan 0.000 0.504 90 V N -0.032 119.778 119.914 -0.173 0.000 2.490 90 V HA -0.146 3.972 4.120 -0.004 0.000 0.250 90 V C 2.035 177.911 176.094 -0.364 0.000 1.061 90 V CA 1.798 63.901 62.300 -0.328 0.000 1.064 90 V CB -0.977 30.562 31.823 -0.474 0.000 0.670 90 V HN 0.695 nan 8.190 nan 0.000 0.461 91 W N -1.396 119.917 121.300 0.022 0.000 2.699 91 W HA 0.285 4.944 4.660 -0.003 0.000 0.265 91 W C 2.035 178.677 176.519 0.205 0.000 1.210 91 W CA -0.215 57.214 57.345 0.140 0.000 1.414 91 W CB -0.320 29.262 29.460 0.203 0.000 1.043 91 W HN 0.037 nan 8.180 nan 0.000 0.599 92 L N -0.177 121.247 121.223 0.334 0.000 2.270 92 L HA 0.018 4.355 4.340 -0.004 0.000 0.210 92 L C 0.781 177.839 176.870 0.313 0.000 1.104 92 L CA 0.802 55.833 54.840 0.319 0.000 0.804 92 L CB -0.318 41.849 42.059 0.180 0.000 0.937 92 L HN -0.154 nan 8.230 nan 0.000 0.450 93 D N 0.358 120.839 120.400 0.135 0.000 2.264 93 D HA 0.040 4.678 4.640 -0.004 0.000 0.250 93 D C 0.972 177.128 176.300 -0.239 0.000 1.113 93 D CA -0.282 53.695 54.000 -0.038 0.000 0.871 93 D CB 1.418 42.183 40.800 -0.058 0.000 1.167 93 D HN 0.180 nan 8.370 nan 0.000 0.447 94 R N 2.329 122.434 120.500 -0.658 0.000 2.237 94 R HA -0.093 4.245 4.340 -0.004 0.000 0.219 94 R C 0.993 177.040 176.300 -0.421 0.000 1.080 94 R CA 1.024 56.483 56.100 -1.069 0.000 0.995 94 R CB 0.083 29.654 30.300 -1.215 0.000 0.875 94 R HN 0.229 nan 8.270 nan 0.000 0.462 95 E N 0.621 120.669 120.200 -0.254 0.000 2.400 95 E HA 0.046 4.393 4.350 -0.004 0.000 0.195 95 E C -0.016 176.517 176.600 -0.112 0.000 1.012 95 E CA 0.562 56.874 56.400 -0.148 0.000 0.875 95 E CB 0.525 30.157 29.700 -0.113 0.000 0.859 95 E HN 0.257 nan 8.360 nan 0.000 0.498 96 S N -0.425 115.207 115.700 -0.112 0.000 3.858 96 S HA -0.137 4.331 4.470 -0.004 0.000 0.356 96 S C -0.049 174.486 174.600 -0.108 0.000 1.013 96 S CA 0.246 58.379 58.200 -0.111 0.000 1.083 96 S CB -1.896 61.236 63.200 -0.112 0.000 0.883 96 S HN 0.298 nan 8.310 nan 0.000 0.475 97 V N -0.399 119.460 119.914 -0.093 0.000 2.975 97 V HA 0.781 4.898 4.120 -0.004 0.000 0.318 97 V C 0.743 176.782 176.094 -0.090 0.000 1.077 97 V CA -1.204 61.048 62.300 -0.079 0.000 1.000 97 V CB 1.585 33.376 31.823 -0.054 0.000 1.066 97 V HN 0.364 nan 8.190 nan 0.000 0.452 98 L N 1.010 122.176 121.223 -0.096 0.000 2.399 98 L HA 0.520 4.858 4.340 -0.004 0.000 0.265 98 L C 0.093 176.988 176.870 0.041 0.000 1.089 98 L CA -0.598 54.156 54.840 -0.145 0.000 0.802 98 L CB 0.521 42.412 42.059 -0.280 0.000 1.180 98 L HN 0.844 nan 8.230 nan 0.000 0.454 99 F N 0.069 119.926 119.950 -0.155 0.000 3.004 99 F HA -0.217 4.308 4.527 -0.003 0.000 0.264 99 F C 1.170 176.929 175.800 -0.068 0.000 0.979 99 F CA 0.493 58.438 58.000 -0.091 0.000 0.896 99 F CB -1.571 37.375 39.000 -0.089 0.000 0.813 99 F HN 0.628 nan 8.300 nan 0.000 0.804 100 G N 0.555 109.366 108.800 0.019 0.000 2.508 100 G HA2 0.348 4.306 3.960 -0.004 0.000 0.278 100 G HA3 0.348 4.306 3.960 -0.004 0.000 0.278 100 G C 0.635 175.547 174.900 0.021 0.000 1.389 100 G CA 0.165 45.270 45.100 0.007 0.000 1.050 100 G HN 0.305 nan 8.290 nan 0.000 0.522 101 D N -1.093 119.315 120.400 0.013 0.000 2.249 101 D HA -0.074 4.564 4.640 -0.004 0.000 0.205 101 D C 2.453 178.781 176.300 0.046 0.000 0.962 101 D CA 1.279 55.297 54.000 0.030 0.000 0.860 101 D CB -0.149 40.665 40.800 0.023 0.000 0.955 101 D HN 0.343 nan 8.370 nan 0.000 0.505 102 S N 0.250 115.975 115.700 0.042 0.000 2.368 102 S HA -0.225 4.243 4.470 -0.004 0.000 0.225 102 S C 1.957 176.593 174.600 0.060 0.000 1.030 102 S CA 1.552 59.794 58.200 0.070 0.000 0.999 102 S CB -1.311 61.924 63.200 0.058 0.000 0.844 102 S HN 0.265 nan 8.310 nan 0.000 0.459 103 T N 3.222 117.781 114.554 0.008 0.000 2.652 103 T HA -0.067 4.281 4.350 -0.004 0.000 0.267 103 T C 1.711 176.429 174.700 0.029 0.000 1.039 103 T CA 1.487 63.578 62.100 -0.015 0.000 1.153 103 T CB -0.776 68.035 68.868 -0.094 0.000 0.863 103 T HN 0.304 nan 8.240 nan 0.000 0.428 104 L N 1.575 122.831 121.223 0.055 0.000 2.042 104 L HA -0.035 4.303 4.340 -0.004 0.000 0.210 104 L C 2.648 179.567 176.870 0.082 0.000 1.076 104 L CA 2.003 56.887 54.840 0.073 0.000 0.749 104 L CB -1.116 40.984 42.059 0.069 0.000 0.893 104 L HN 0.260 nan 8.230 nan 0.000 0.432 105 A N -0.717 122.159 122.820 0.095 0.000 1.908 105 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 105 A C 2.248 179.903 177.584 0.118 0.000 1.181 105 A CA 1.947 54.069 52.037 0.142 0.000 0.627 105 A CB -1.063 18.047 19.000 0.184 0.000 0.818 105 A HN 0.513 nan 8.150 nan 0.000 0.445 106 L N -0.087 121.134 121.223 -0.003 0.000 2.012 106 L HA -0.152 4.186 4.340 -0.004 0.000 0.210 106 L C 2.421 179.306 176.870 0.024 0.000 1.073 106 L CA 2.620 57.314 54.840 -0.243 0.000 0.748 106 L CB -0.717 41.250 42.059 -0.153 0.000 0.891 106 L HN 0.466 nan 8.230 nan 0.000 0.431 107 R N -1.011 119.526 120.500 0.063 0.000 2.081 107 R HA -0.193 4.145 4.340 -0.004 0.000 0.235 107 R C 2.359 178.720 176.300 0.101 0.000 1.131 107 R CA 1.938 58.090 56.100 0.086 0.000 0.960 107 R CB -0.235 30.114 30.300 0.081 0.000 0.856 107 R HN 0.569 nan 8.270 nan 0.000 0.436 108 Q N -1.090 118.782 119.800 0.120 0.000 2.084 108 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 108 Q C 1.677 177.773 176.000 0.160 0.000 0.978 108 Q CA 1.780 57.656 55.803 0.122 0.000 0.844 108 Q CB -0.288 28.525 28.738 0.125 0.000 0.898 108 Q HN 0.484 nan 8.270 nan 0.000 0.426 109 W N 1.173 122.498 121.300 0.042 0.000 2.335 109 W HA -0.230 4.428 4.660 -0.004 0.000 0.311 109 W C 1.793 178.350 176.519 0.063 0.000 1.213 109 W CA 1.689 59.092 57.345 0.097 0.000 1.274 109 W CB -0.215 29.345 29.460 0.166 0.000 1.148 109 W HN 0.053 nan 8.180 nan 0.000 0.498 110 M N 0.149 119.713 119.600 -0.061 0.000 2.082 110 M HA -0.264 4.214 4.480 -0.004 0.000 0.258 110 M C 2.280 178.447 176.300 -0.222 0.000 1.069 110 M CA 2.468 57.603 55.300 -0.276 0.000 1.102 110 M CB -0.777 31.815 32.600 -0.013 0.000 1.336 110 M HN 0.015 nan 8.290 nan 0.000 0.404 111 R N 0.580 121.027 120.500 -0.088 0.000 2.073 111 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 111 R C 2.117 178.364 176.300 -0.090 0.000 1.134 111 R CA 1.615 57.679 56.100 -0.060 0.000 0.952 111 R CB -0.397 29.898 30.300 -0.008 0.000 0.850 111 R HN 0.284 nan 8.270 nan 0.000 0.433 112 E N 0.420 120.562 120.200 -0.097 0.000 2.077 112 E HA -0.152 4.195 4.350 -0.004 0.000 0.193 112 E C 1.024 177.534 176.600 -0.149 0.000 0.989 112 E CA 1.085 57.437 56.400 -0.079 0.000 0.800 112 E CB 0.162 29.857 29.700 -0.009 0.000 0.746 112 E HN 0.250 nan 8.360 nan 0.000 0.452 113 K N -0.626 119.583 120.400 -0.317 0.000 2.444 113 K HA 0.053 4.371 4.320 -0.004 0.000 0.193 113 K C 0.888 177.356 176.600 -0.221 0.000 1.024 113 K CA 0.668 56.755 56.287 -0.332 0.000 1.077 113 K CB 0.378 32.490 32.500 -0.648 0.000 0.833 113 K HN 0.251 nan 8.250 nan 0.000 0.517 114 G N 2.336 111.038 108.800 -0.164 0.000 2.246 114 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.273 114 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.273 114 G C -0.033 174.834 174.900 -0.054 0.000 1.055 114 G CA -0.098 44.951 45.100 -0.085 0.000 0.851 114 G HN 0.306 nan 8.290 nan 0.000 0.500 115 I N 1.009 121.523 120.570 -0.094 0.000 2.301 115 I HA 0.238 4.406 4.170 -0.004 0.000 0.292 115 I C 0.788 176.928 176.117 0.038 0.000 1.046 115 I CA -0.406 60.901 61.300 0.011 0.000 1.282 115 I CB 1.134 39.074 38.000 -0.099 0.000 1.409 115 I HN 0.288 nan 8.210 nan 0.000 0.484 116 Q N 7.628 127.495 119.800 0.113 0.000 2.842 116 Q HA 0.270 4.608 4.340 -0.004 0.000 0.323 116 Q C -0.950 174.989 176.000 -0.101 0.000 1.111 116 Q CA -0.373 55.446 55.803 0.027 0.000 1.047 116 Q CB 0.645 29.410 28.738 0.045 0.000 1.280 116 Q HN 0.535 nan 8.270 nan 0.000 0.475 117 F N 1.509 121.209 119.950 -0.416 0.000 2.405 117 F HA 0.340 4.864 4.527 -0.004 0.000 0.355 117 F C -0.246 175.345 175.800 -0.349 0.000 1.121 117 F CA -0.513 57.068 58.000 -0.698 0.000 1.112 117 F CB 1.104 39.549 39.000 -0.925 0.000 1.126 117 F HN 0.171 nan 8.300 nan 0.000 0.481 118 E N 6.031 125.860 120.200 -0.618 0.000 2.191 118 E HA 0.293 4.641 4.350 -0.004 0.000 0.278 118 E C -0.708 175.656 176.600 -0.392 0.000 0.972 118 E CA -0.942 55.249 56.400 -0.348 0.000 0.804 118 E CB 1.935 31.474 29.700 -0.268 0.000 1.110 118 E HN 0.580 nan 8.360 nan 0.000 0.394 119 M N 1.990 121.506 119.600 -0.140 0.000 2.267 119 M HA 0.189 4.667 4.480 -0.004 0.000 0.303 119 M C 0.285 176.560 176.300 -0.041 0.000 1.164 119 M CA -0.360 54.892 55.300 -0.079 0.000 1.060 119 M CB 0.555 33.181 32.600 0.042 0.000 1.455 119 M HN 0.107 nan 8.290 nan 0.000 0.483 120 K N 1.196 121.606 120.400 0.016 0.000 2.230 120 K HA 0.069 4.387 4.320 -0.004 0.000 0.253 120 K C -0.337 176.323 176.600 0.100 0.000 1.008 120 K CA -0.223 56.106 56.287 0.071 0.000 0.910 120 K CB 0.109 32.699 32.500 0.150 0.000 0.994 120 K HN 0.755 nan 8.250 nan 0.000 0.495 121 Q N 0.362 120.213 119.800 0.084 0.000 2.337 121 Q HA 0.035 4.373 4.340 -0.004 0.000 0.270 121 Q C -0.599 175.467 176.000 0.109 0.000 1.002 121 Q CA 0.276 56.126 55.803 0.078 0.000 0.888 121 Q CB -0.068 28.699 28.738 0.049 0.000 1.222 121 Q HN 0.646 nan 8.270 nan 0.000 0.400 122 N N -0.125 118.646 118.700 0.118 0.000 2.828 122 N HA -0.153 4.585 4.740 -0.004 0.000 0.248 122 N C -1.231 174.448 175.510 0.282 0.000 1.044 122 N CA 0.755 53.885 53.050 0.134 0.000 0.851 122 N CB -0.481 38.044 38.487 0.063 0.000 1.136 122 N HN 0.680 nan 8.380 nan 0.000 0.572 123 E N 0.804 121.182 120.200 0.297 0.000 2.175 123 E HA 0.326 4.674 4.350 -0.004 0.000 0.278 123 E C -2.280 174.424 176.600 0.172 0.000 0.969 123 E CA -1.736 54.827 56.400 0.273 0.000 0.796 123 E CB 1.142 31.008 29.700 0.277 0.000 1.104 123 E HN 0.058 nan 8.360 nan 0.000 0.395 124 P HA 0.039 nan 4.420 nan 0.000 0.270 124 P C 0.200 177.425 177.300 -0.126 0.000 1.223 124 P CA 0.032 62.671 63.100 -0.767 0.000 0.785 124 P CB 0.726 31.856 31.700 -0.950 0.000 0.923 125 E N 0.387 120.523 120.200 -0.107 0.000 2.358 125 E HA -0.103 4.244 4.350 -0.004 0.000 0.195 125 E C 0.685 177.356 176.600 0.118 0.000 1.010 125 E CA 0.886 57.316 56.400 0.050 0.000 0.856 125 E CB -0.374 29.356 29.700 0.050 0.000 0.795 125 E HN 0.536 nan 8.360 nan 0.000 0.504 126 D N -0.402 120.067 120.400 0.115 0.000 2.434 126 D HA -0.086 4.552 4.640 -0.004 0.000 0.232 126 D C 0.029 176.505 176.300 0.293 0.000 1.166 126 D CA -0.251 53.852 54.000 0.172 0.000 0.830 126 D CB -0.532 40.287 40.800 0.032 0.000 0.960 126 D HN 0.098 nan 8.370 nan 0.000 0.497 127 H N 0.528 119.759 119.070 0.270 0.000 2.886 127 H HA -0.027 4.527 4.556 -0.004 0.000 0.329 127 H C 0.545 175.979 175.328 0.177 0.000 1.044 127 H CA -0.170 55.963 56.048 0.143 0.000 1.456 127 H CB 0.562 30.453 29.762 0.216 0.000 1.464 127 H HN 0.080 nan 8.280 nan 0.000 0.573 128 F N 4.675 124.528 119.950 -0.162 0.000 2.091 128 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 128 F C 2.076 177.908 175.800 0.053 0.000 1.103 128 F CA 2.237 60.170 58.000 -0.112 0.000 1.228 128 F CB -0.437 38.196 39.000 -0.613 0.000 0.984 128 F HN 0.651 nan 8.300 nan 0.000 0.477 129 G N -0.889 108.203 108.800 0.486 0.000 2.404 129 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.215 129 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.215 129 G C 1.768 176.723 174.900 0.092 0.000 1.174 129 G CA 0.848 46.146 45.100 0.331 0.000 0.780 129 G HN 0.437 nan 8.290 nan 0.000 0.537 130 S N 0.559 116.326 115.700 0.111 0.000 2.359 130 S HA -0.096 4.371 4.470 -0.004 0.000 0.223 130 S C 2.314 176.867 174.600 -0.079 0.000 1.039 130 S CA 1.105 59.281 58.200 -0.039 0.000 1.042 130 S CB -0.377 62.848 63.200 0.041 0.000 0.915 130 S HN 0.302 nan 8.310 nan 0.000 0.439 131 L N 0.930 122.134 121.223 -0.032 0.000 2.012 131 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 131 L C 2.342 179.098 176.870 -0.190 0.000 1.073 131 L CA 1.225 56.005 54.840 -0.100 0.000 0.748 131 L CB -0.524 41.513 42.059 -0.036 0.000 0.891 131 L HN 0.308 nan 8.230 nan 0.000 0.431 132 L N -0.766 120.312 121.223 -0.241 0.000 2.046 132 L HA -0.254 4.084 4.340 -0.004 0.000 0.208 132 L C 2.462 179.245 176.870 -0.144 0.000 1.077 132 L CA 1.238 55.957 54.840 -0.202 0.000 0.747 132 L CB -0.359 41.564 42.059 -0.227 0.000 0.896 132 L HN 0.289 nan 8.230 nan 0.000 0.432 133 L N -1.185 119.961 121.223 -0.128 0.000 2.156 133 L HA -0.207 4.130 4.340 -0.004 0.000 0.208 133 L C 2.567 179.250 176.870 -0.313 0.000 1.095 133 L CA 1.000 55.790 54.840 -0.084 0.000 0.770 133 L CB -0.312 41.778 42.059 0.051 0.000 0.914 133 L HN 0.337 nan 8.230 nan 0.000 0.439 134 M N -0.277 118.922 119.600 -0.669 0.000 2.175 134 M HA -0.156 4.321 4.480 -0.004 0.000 0.264 134 M C 2.379 178.505 176.300 -0.290 0.000 1.063 134 M CA 1.771 56.439 55.300 -1.055 0.000 1.119 134 M CB -0.057 31.932 32.600 -1.019 0.000 1.377 134 M HN 0.233 nan 8.290 nan 0.000 0.415 135 A N 0.499 123.228 122.820 -0.153 0.000 1.908 135 A HA -0.111 4.207 4.320 -0.004 0.000 0.218 135 A C 2.300 179.952 177.584 0.114 0.000 1.181 135 A CA 2.083 54.124 52.037 0.008 0.000 0.627 135 A CB -1.215 17.807 19.000 0.036 0.000 0.818 135 A HN 0.668 nan 8.150 nan 0.000 0.445 136 A N -1.667 121.184 122.820 0.051 0.000 1.873 136 A HA -0.116 4.201 4.320 -0.004 0.000 0.215 136 A C 2.007 179.673 177.584 0.137 0.000 1.186 136 A CA 1.485 53.562 52.037 0.068 0.000 0.616 136 A CB -0.985 17.995 19.000 -0.034 0.000 0.823 136 A HN 0.852 nan 8.150 nan 0.000 0.442 137 W N 0.833 122.099 121.300 -0.057 0.000 2.317 137 W HA -0.230 4.427 4.660 -0.004 0.000 0.318 137 W C 1.781 178.288 176.519 -0.021 0.000 1.227 137 W CA 2.195 59.538 57.345 -0.002 0.000 1.269 137 W CB -0.367 29.127 29.460 0.057 0.000 1.155 137 W HN 0.261 nan 8.180 nan 0.000 0.484 138 L N 0.531 121.891 121.223 0.227 0.000 2.079 138 L HA -0.255 4.082 4.340 -0.004 0.000 0.210 138 L C 2.732 179.535 176.870 -0.111 0.000 1.081 138 L CA 1.512 56.362 54.840 0.017 0.000 0.752 138 L CB -1.437 40.677 42.059 0.093 0.000 0.896 138 L HN 0.171 nan 8.230 nan 0.000 0.433 139 A N -0.112 122.677 122.820 -0.052 0.000 1.902 139 A HA -0.228 4.090 4.320 -0.004 0.000 0.217 139 A C 2.174 179.694 177.584 -0.107 0.000 1.181 139 A CA 1.761 53.742 52.037 -0.095 0.000 0.623 139 A CB -0.433 18.605 19.000 0.063 0.000 0.818 139 A HN 0.451 nan 8.150 nan 0.000 0.443 140 E N -0.022 120.123 120.200 -0.092 0.000 2.150 140 E HA -0.131 4.216 4.350 -0.004 0.000 0.193 140 E C 1.006 177.488 176.600 -0.196 0.000 0.985 140 E CA 1.017 57.345 56.400 -0.119 0.000 0.814 140 E CB -0.114 29.526 29.700 -0.101 0.000 0.752 140 E HN 0.537 nan 8.360 nan 0.000 0.466 141 N N -0.431 118.094 118.700 -0.292 0.000 2.461 141 N HA 0.009 4.746 4.740 -0.004 0.000 0.188 141 N C 0.927 176.294 175.510 -0.238 0.000 1.134 141 N CA 0.943 53.792 53.050 -0.335 0.000 0.878 141 N CB 0.931 39.091 38.487 -0.544 0.000 0.972 141 N HN 0.281 nan 8.380 nan 0.000 0.456 142 G N 0.817 109.496 108.800 -0.202 0.000 2.176 142 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.253 142 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.253 142 G C 0.253 175.030 174.900 -0.205 0.000 0.979 142 G CA -0.275 44.715 45.100 -0.183 0.000 0.641 142 G HN 0.380 nan 8.290 nan 0.000 0.530 143 R N 1.044 121.417 120.500 -0.211 0.000 4.138 143 R HA 0.220 4.557 4.340 -0.004 0.000 0.206 143 R C 2.114 178.265 176.300 -0.248 0.000 1.667 143 R CA 0.438 56.419 56.100 -0.198 0.000 1.481 143 R CB -0.089 30.120 30.300 -0.152 0.000 1.388 143 R HN 0.806 nan 8.270 nan 0.000 0.776 144 Q N -0.646 118.940 119.800 -0.357 0.000 2.119 144 Q HA -0.118 4.219 4.340 -0.004 0.000 0.201 144 Q C 0.876 176.526 176.000 -0.583 0.000 0.972 144 Q CA 1.624 57.065 55.803 -0.604 0.000 0.847 144 Q CB -0.171 28.035 28.738 -0.886 0.000 0.903 144 Q HN 0.144 nan 8.270 nan 0.000 0.433 145 T N 1.283 115.601 114.554 -0.394 0.000 2.701 145 T HA -0.135 4.213 4.350 -0.004 0.000 0.263 145 T C 1.406 176.016 174.700 -0.150 0.000 1.040 145 T CA 1.661 63.611 62.100 -0.251 0.000 1.147 145 T CB -0.181 68.591 68.868 -0.160 0.000 0.865 145 T HN 0.371 nan 8.240 nan 0.000 0.426 146 E N 0.386 120.543 120.200 -0.071 0.000 2.085 146 E HA -0.115 4.232 4.350 -0.004 0.000 0.194 146 E C 2.393 179.069 176.600 0.126 0.000 0.994 146 E CA 0.975 57.449 56.400 0.124 0.000 0.801 146 E CB -0.743 28.984 29.700 0.045 0.000 0.743 146 E HN 0.505 nan 8.360 nan 0.000 0.453 147 C N 1.027 120.287 119.300 -0.066 0.000 2.413 147 C HA -0.201 4.257 4.460 -0.004 0.000 0.277 147 C C 2.640 177.511 174.990 -0.197 0.000 1.228 147 C CA 1.602 60.540 59.018 -0.134 0.000 1.731 147 C CB -0.843 26.718 27.740 -0.299 0.000 2.042 147 C HN 0.575 nan 8.230 nan 0.000 0.468 148 E N 0.033 120.098 120.200 -0.225 0.000 2.110 148 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 148 E C 2.057 178.458 176.600 -0.331 0.000 0.988 148 E CA 1.612 57.921 56.400 -0.151 0.000 0.804 148 E CB -0.240 29.479 29.700 0.032 0.000 0.745 148 E HN 0.750 nan 8.360 nan 0.000 0.458 149 E N 0.626 120.566 120.200 -0.432 0.000 2.077 149 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 149 E C 2.257 178.380 176.600 -0.794 0.000 0.989 149 E CA 1.014 56.885 56.400 -0.880 0.000 0.800 149 E CB -0.178 29.086 29.700 -0.726 0.000 0.746 149 E HN 0.330 nan 8.360 nan 0.000 0.452 150 L N 0.936 121.841 121.223 -0.530 0.000 1.997 150 L HA -0.283 4.054 4.340 -0.004 0.000 0.216 150 L C 2.209 178.833 176.870 -0.411 0.000 1.074 150 L CA 1.506 56.065 54.840 -0.467 0.000 0.763 150 L CB -0.180 41.791 42.059 -0.146 0.000 0.890 150 L HN 0.183 nan 8.230 nan 0.000 0.434 151 L N -0.474 120.458 121.223 -0.484 0.000 2.027 151 L HA -0.159 4.178 4.340 -0.004 0.000 0.206 151 L C 2.810 179.182 176.870 -0.830 0.000 1.074 151 L CA 1.192 55.533 54.840 -0.831 0.000 0.745 151 L CB -0.784 40.769 42.059 -0.843 0.000 0.898 151 L HN 0.369 nan 8.230 nan 0.000 0.433 152 A N -1.138 121.368 122.820 -0.523 0.000 1.968 152 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 152 A C 1.834 179.403 177.584 -0.025 0.000 1.169 152 A CA 1.077 52.972 52.037 -0.236 0.000 0.638 152 A CB -0.441 18.397 19.000 -0.270 0.000 0.812 152 A HN 0.512 nan 8.150 nan 0.000 0.446 153 W N -1.786 119.269 121.300 -0.408 0.000 2.777 153 W HA 0.239 4.897 4.660 -0.003 0.000 0.260 153 W C 1.668 177.789 176.519 -0.663 0.000 1.194 153 W CA 0.672 57.658 57.345 -0.599 0.000 1.447 153 W CB -0.527 28.372 29.460 -0.936 0.000 1.009 153 W HN 0.449 nan 8.180 nan 0.000 0.613 154 H N -1.436 117.634 119.070 0.001 0.000 2.874 154 H HA 0.208 4.761 4.556 -0.004 0.000 0.264 154 H C 1.485 176.940 175.328 0.212 0.000 1.007 154 H CA 0.392 56.478 56.048 0.064 0.000 1.207 154 H CB 0.619 30.322 29.762 -0.097 0.000 1.487 154 H HN 0.065 nan 8.280 nan 0.000 0.505 155 L N -0.717 120.536 121.223 0.050 0.000 2.614 155 L HA 0.146 4.484 4.340 -0.004 0.000 0.185 155 L C 1.512 178.261 176.870 -0.201 0.000 1.098 155 L CA 0.704 55.468 54.840 -0.127 0.000 0.852 155 L CB -0.569 41.318 42.059 -0.286 0.000 1.213 155 L HN -0.167 nan 8.230 nan 0.000 0.491 156 F N 1.212 121.085 119.950 -0.129 0.000 2.216 156 F HA 0.014 4.539 4.527 -0.004 0.000 0.300 156 F C -0.440 175.318 175.800 -0.072 0.000 1.085 156 F CA 0.466 58.398 58.000 -0.113 0.000 1.326 156 F CB -2.551 36.430 39.000 -0.031 0.000 1.027 156 F HN 0.197 nan 8.300 nan 0.000 0.497 157 P HA -0.170 nan 4.420 nan 0.000 0.218 157 P C 1.544 178.995 177.300 0.251 0.000 1.148 157 P CA 1.801 65.031 63.100 0.217 0.000 0.822 157 P CB -0.315 31.536 31.700 0.251 0.000 0.784 158 W N -1.470 119.902 121.300 0.121 0.000 2.940 158 W HA 0.285 4.943 4.660 -0.003 0.000 0.297 158 W C 1.272 177.775 176.519 -0.026 0.000 1.149 158 W CA 0.667 58.041 57.345 0.049 0.000 1.564 158 W CB -1.261 28.265 29.460 0.110 0.000 1.010 158 W HN -0.022 nan 8.180 nan 0.000 0.578 159 S N 1.262 116.584 115.700 -0.630 0.000 2.383 159 S HA -0.178 4.290 4.470 -0.004 0.000 0.227 159 S C 1.600 176.079 174.600 -0.202 0.000 1.026 159 S CA 2.009 59.872 58.200 -0.561 0.000 0.981 159 S CB -1.089 61.914 63.200 -0.328 0.000 0.818 159 S HN 0.127 nan 8.310 nan 0.000 0.472 160 T N 2.123 116.581 114.554 -0.160 0.000 2.737 160 T HA -0.019 4.329 4.350 -0.004 0.000 0.265 160 T C 1.930 176.521 174.700 -0.181 0.000 1.038 160 T CA 1.602 63.610 62.100 -0.153 0.000 1.144 160 T CB -0.351 68.438 68.868 -0.131 0.000 0.866 160 T HN 0.422 nan 8.240 nan 0.000 0.434 161 R N 1.123 121.516 120.500 -0.178 0.000 2.083 161 R HA -0.070 4.268 4.340 -0.004 0.000 0.237 161 R C 1.987 178.008 176.300 -0.465 0.000 1.137 161 R CA 1.521 57.472 56.100 -0.248 0.000 0.951 161 R CB -1.251 28.933 30.300 -0.195 0.000 0.851 161 R HN 0.453 nan 8.270 nan 0.000 0.434 162 F N 0.558 120.058 119.950 -0.749 0.000 2.069 162 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 162 F C 1.672 177.275 175.800 -0.329 0.000 1.113 162 F CA 1.758 59.303 58.000 -0.759 0.000 1.214 162 F CB -0.552 38.150 39.000 -0.497 0.000 0.978 162 F HN 0.064 nan 8.300 nan 0.000 0.474 163 L N 0.167 120.949 121.223 -0.736 0.000 2.046 163 L HA -0.220 4.117 4.340 -0.004 0.000 0.208 163 L C 2.303 178.983 176.870 -0.318 0.000 1.077 163 L CA 1.444 55.905 54.840 -0.632 0.000 0.747 163 L CB -0.948 40.890 42.059 -0.370 0.000 0.896 163 L HN 0.131 nan 8.230 nan 0.000 0.432 164 D N -0.177 120.076 120.400 -0.245 0.000 2.116 164 D HA -0.172 4.465 4.640 -0.004 0.000 0.193 164 D C 2.267 178.496 176.300 -0.118 0.000 0.998 164 D CA 1.354 55.266 54.000 -0.147 0.000 0.836 164 D CB -0.214 40.519 40.800 -0.112 0.000 0.951 164 D HN 0.131 nan 8.370 nan 0.000 0.449 165 V N 0.556 120.399 119.914 -0.118 0.000 2.453 165 V HA -0.165 3.952 4.120 -0.004 0.000 0.247 165 V C 2.104 178.182 176.094 -0.025 0.000 1.048 165 V CA 0.863 63.159 62.300 -0.006 0.000 1.049 165 V CB -0.508 31.417 31.823 0.171 0.000 0.672 165 V HN 0.053 nan 8.190 nan 0.000 0.457 166 F N 0.853 120.616 119.950 -0.312 0.000 2.102 166 F HA -0.180 4.345 4.527 -0.005 0.000 0.298 166 F C 2.078 177.760 175.800 -0.197 0.000 1.105 166 F CA 1.710 59.518 58.000 -0.320 0.000 1.239 166 F CB -0.223 38.416 39.000 -0.602 0.000 0.991 166 F HN 0.050 nan 8.300 nan 0.000 0.474 167 I N 0.198 120.696 120.570 -0.120 0.000 2.179 167 I HA -0.305 3.863 4.170 -0.004 0.000 0.242 167 I C 2.504 178.515 176.117 -0.177 0.000 1.088 167 I CA 1.842 63.048 61.300 -0.155 0.000 1.357 167 I CB -0.674 37.276 38.000 -0.085 0.000 1.051 167 I HN 0.216 nan 8.210 nan 0.000 0.409 168 E N 1.084 121.206 120.200 -0.130 0.000 2.130 168 E HA -0.256 4.092 4.350 -0.004 0.000 0.196 168 E C 1.634 178.161 176.600 -0.121 0.000 0.998 168 E CA 1.431 57.770 56.400 -0.101 0.000 0.806 168 E CB 0.154 29.818 29.700 -0.060 0.000 0.738 168 E HN 0.427 nan 8.360 nan 0.000 0.459 169 K N -1.366 118.930 120.400 -0.173 0.000 2.402 169 K HA 0.241 4.559 4.320 -0.004 0.000 0.204 169 K C 1.454 177.897 176.600 -0.263 0.000 1.056 169 K CA 0.351 56.537 56.287 -0.167 0.000 1.069 169 K CB 0.887 33.324 32.500 -0.105 0.000 0.888 169 K HN 0.027 nan 8.250 nan 0.000 0.546 170 A N 1.943 124.502 122.820 -0.434 0.000 1.917 170 A HA -0.229 4.088 4.320 -0.004 0.000 0.219 170 A C 0.533 178.017 177.584 -0.167 0.000 1.182 170 A CA 1.536 53.274 52.037 -0.498 0.000 0.633 170 A CB -0.383 18.257 19.000 -0.599 0.000 0.819 170 A HN 0.500 nan 8.150 nan 0.000 0.448 171 E N -1.165 118.974 120.200 -0.102 0.000 2.269 171 E HA -0.234 4.114 4.350 -0.004 0.000 0.223 171 E C -0.100 176.552 176.600 0.087 0.000 1.244 171 E CA 0.869 57.257 56.400 -0.021 0.000 0.713 171 E CB -1.517 28.169 29.700 -0.023 0.000 1.178 171 E HN 0.791 nan 8.360 nan 0.000 0.370 172 H N -1.779 117.294 119.070 0.005 0.000 3.154 172 H HA 0.095 4.649 4.556 -0.004 0.000 0.330 172 H C -2.346 173.043 175.328 0.101 0.000 1.033 172 H CA -1.522 54.583 56.048 0.095 0.000 1.393 172 H CB 1.574 31.467 29.762 0.218 0.000 1.951 172 H HN -0.207 nan 8.280 nan 0.000 0.466 173 P HA -0.162 nan 4.420 nan 0.000 0.218 173 P C 1.502 178.889 177.300 0.146 0.000 1.148 173 P CA 0.971 64.080 63.100 0.016 0.000 0.822 173 P CB 0.083 31.747 31.700 -0.060 0.000 0.784 174 F N -0.282 119.862 119.950 0.324 0.000 2.128 174 F HA -0.139 4.386 4.527 -0.004 0.000 0.295 174 F C 2.348 178.156 175.800 0.014 0.000 1.100 174 F CA 1.345 59.459 58.000 0.190 0.000 1.260 174 F CB -0.831 38.311 39.000 0.237 0.000 1.009 174 F HN -0.256 nan 8.300 nan 0.000 0.476 175 Y N -0.148 120.381 120.300 0.383 0.000 2.314 175 Y HA -0.057 4.491 4.550 -0.003 0.000 0.293 175 Y C 2.710 178.608 175.900 -0.003 0.000 1.129 175 Y CA 1.085 59.293 58.100 0.180 0.000 1.201 175 Y CB -0.440 38.186 38.460 0.277 0.000 0.999 175 Y HN -0.050 nan 8.280 nan 0.000 0.541 176 R N 0.604 121.130 120.500 0.043 0.000 2.083 176 R HA -0.205 4.132 4.340 -0.004 0.000 0.237 176 R C 2.331 178.525 176.300 -0.177 0.000 1.137 176 R CA 1.396 57.441 56.100 -0.091 0.000 0.951 176 R CB -0.491 29.751 30.300 -0.097 0.000 0.851 176 R HN 0.353 nan 8.270 nan 0.000 0.434 177 A N 1.048 123.644 122.820 -0.374 0.000 1.933 177 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 177 A C 2.055 179.221 177.584 -0.696 0.000 1.175 177 A CA 1.112 52.685 52.037 -0.774 0.000 0.628 177 A CB -0.504 17.597 19.000 -1.499 0.000 0.814 177 A HN 0.360 nan 8.150 nan 0.000 0.444 178 L N 0.119 121.106 121.223 -0.394 0.000 2.017 178 L HA -0.013 4.324 4.340 -0.004 0.000 0.208 178 L C 2.413 179.376 176.870 0.154 0.000 1.073 178 L CA 2.433 57.261 54.840 -0.021 0.000 0.745 178 L CB -1.149 40.871 42.059 -0.066 0.000 0.894 178 L HN 0.287 nan 8.230 nan 0.000 0.432 179 G N -1.361 107.590 108.800 0.251 0.000 2.442 179 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.219 179 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.219 179 G C 1.500 176.462 174.900 0.102 0.000 1.141 179 G CA 0.944 46.241 45.100 0.328 0.000 0.763 179 G HN 0.464 nan 8.290 nan 0.000 0.554 180 E N -0.133 120.061 120.200 -0.011 0.000 2.072 180 E HA -0.048 4.300 4.350 -0.004 0.000 0.191 180 E C 2.314 178.884 176.600 -0.050 0.000 0.985 180 E CA 0.456 56.817 56.400 -0.066 0.000 0.801 180 E CB -0.392 29.227 29.700 -0.134 0.000 0.750 180 E HN 0.268 nan 8.360 nan 0.000 0.452 181 L N 0.358 121.547 121.223 -0.056 0.000 1.989 181 L HA -0.098 4.240 4.340 -0.004 0.000 0.211 181 L C 2.204 179.102 176.870 0.045 0.000 1.071 181 L CA 2.316 57.127 54.840 -0.049 0.000 0.749 181 L CB -1.137 40.851 42.059 -0.119 0.000 0.890 181 L HN 0.191 nan 8.230 nan 0.000 0.431 182 A N -0.355 122.548 122.820 0.137 0.000 1.892 182 A HA -0.317 4.001 4.320 -0.004 0.000 0.218 182 A C 2.546 180.165 177.584 0.058 0.000 1.188 182 A CA 2.243 54.396 52.037 0.193 0.000 0.631 182 A CB -0.751 18.427 19.000 0.297 0.000 0.822 182 A HN 0.542 nan 8.150 nan 0.000 0.447 183 R N -0.431 120.071 120.500 0.002 0.000 2.081 183 R HA -0.036 4.302 4.340 -0.004 0.000 0.235 183 R C 2.025 178.264 176.300 -0.101 0.000 1.131 183 R CA 1.553 57.614 56.100 -0.065 0.000 0.960 183 R CB -0.412 29.840 30.300 -0.079 0.000 0.856 183 R HN 0.510 nan 8.270 nan 0.000 0.436 184 L N -0.071 121.106 121.223 -0.078 0.000 2.056 184 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 184 L C 2.392 179.180 176.870 -0.136 0.000 1.078 184 L CA 1.756 56.544 54.840 -0.087 0.000 0.749 184 L CB -0.537 41.495 42.059 -0.044 0.000 0.901 184 L HN 0.320 nan 8.230 nan 0.000 0.433 185 T N 0.082 114.551 114.554 -0.142 0.000 2.701 185 T HA -0.140 4.208 4.350 -0.004 0.000 0.263 185 T C 1.876 176.138 174.700 -0.731 0.000 1.040 185 T CA 1.100 62.971 62.100 -0.382 0.000 1.147 185 T CB -0.237 68.484 68.868 -0.245 0.000 0.865 185 T HN 0.034 nan 8.240 nan 0.000 0.426 186 L N 1.274 122.230 121.223 -0.445 0.000 2.131 186 L HA 0.014 4.351 4.340 -0.004 0.000 0.210 186 L C 2.789 179.410 176.870 -0.416 0.000 1.092 186 L CA 1.372 56.061 54.840 -0.253 0.000 0.759 186 L CB -1.047 40.990 42.059 -0.036 0.000 0.903 186 L HN 0.243 nan 8.230 nan 0.000 0.435 187 A N -1.097 121.522 122.820 -0.335 0.000 1.902 187 A HA -0.291 4.027 4.320 -0.004 0.000 0.217 187 A C 2.303 179.743 177.584 -0.239 0.000 1.181 187 A CA 1.914 53.775 52.037 -0.294 0.000 0.623 187 A CB -0.508 18.373 19.000 -0.199 0.000 0.818 187 A HN 0.445 nan 8.150 nan 0.000 0.443 188 Q N -1.246 118.423 119.800 -0.219 0.000 2.020 188 Q HA -0.140 4.197 4.340 -0.004 0.000 0.198 188 Q C 1.849 177.825 176.000 -0.040 0.000 0.974 188 Q CA 1.768 57.487 55.803 -0.139 0.000 0.829 188 Q CB -0.331 28.317 28.738 -0.150 0.000 0.894 188 Q HN 0.731 nan 8.270 nan 0.000 0.433 189 W N 1.188 122.449 121.300 -0.066 0.000 2.321 189 W HA -0.216 4.442 4.660 -0.004 0.000 0.306 189 W C 2.219 178.600 176.519 -0.230 0.000 1.217 189 W CA 1.444 58.734 57.345 -0.091 0.000 1.257 189 W CB -1.298 28.342 29.460 0.299 0.000 1.145 189 W HN 0.461 nan 8.180 nan 0.000 0.509 190 Q N 0.691 120.464 119.800 -0.046 0.000 2.096 190 Q HA -0.212 4.126 4.340 -0.004 0.000 0.204 190 Q C 2.286 178.220 176.000 -0.110 0.000 0.982 190 Q CA 2.917 58.635 55.803 -0.142 0.000 0.850 190 Q CB -0.348 28.068 28.738 -0.537 0.000 0.901 190 Q HN 0.214 nan 8.270 nan 0.000 0.422 191 S N -0.827 114.794 115.700 -0.131 0.000 2.507 191 S HA -0.128 4.340 4.470 -0.004 0.000 0.235 191 S C 1.352 175.871 174.600 -0.135 0.000 0.988 191 S CA 1.022 59.157 58.200 -0.109 0.000 0.944 191 S CB 0.019 63.164 63.200 -0.091 0.000 0.762 191 S HN 0.500 nan 8.310 nan 0.000 0.526 192 Q N 0.136 119.792 119.800 -0.240 0.000 2.247 192 Q HA 0.400 4.737 4.340 -0.004 0.000 0.211 192 Q C -0.251 175.491 176.000 -0.430 0.000 0.861 192 Q CA -0.290 55.304 55.803 -0.348 0.000 0.949 192 Q CB 0.263 28.695 28.738 -0.510 0.000 1.115 192 Q HN 0.514 nan 8.270 nan 0.000 0.507 193 L N 1.576 122.598 121.223 -0.336 0.000 2.490 193 L HA -0.032 4.305 4.340 -0.004 0.000 0.274 193 L C 1.042 177.885 176.870 -0.044 0.000 1.201 193 L CA 0.139 54.889 54.840 -0.150 0.000 0.869 193 L CB 0.484 42.536 42.059 -0.012 0.000 1.123 193 L HN 0.248 nan 8.230 nan 0.000 0.484 194 L N 3.666 124.906 121.223 0.029 0.000 2.463 194 L HA 0.221 4.559 4.340 -0.004 0.000 0.219 194 L C 0.609 177.511 176.870 0.053 0.000 1.088 194 L CA 0.120 54.985 54.840 0.042 0.000 0.849 194 L CB -0.032 42.066 42.059 0.065 0.000 1.012 194 L HN 0.471 nan 8.230 nan 0.000 0.468 195 I N 2.261 122.863 120.570 0.052 0.000 2.352 195 I HA 0.192 4.360 4.170 -0.004 0.000 0.290 195 I C -1.980 174.181 176.117 0.074 0.000 1.036 195 I CA -1.914 59.417 61.300 0.053 0.000 1.336 195 I CB 0.749 38.721 38.000 -0.047 0.000 1.407 195 I HN -0.193 nan 8.210 nan 0.000 0.497 196 P HA 0.026 nan 4.420 nan 0.000 0.268 196 P C -0.284 177.118 177.300 0.169 0.000 1.208 196 P CA -0.261 62.911 63.100 0.119 0.000 0.777 196 P CB 0.379 32.146 31.700 0.112 0.000 0.875 197 V N 1.750 121.757 119.914 0.155 0.000 2.763 197 V HA 0.142 4.259 4.120 -0.004 0.000 0.306 197 V C 1.000 177.210 176.094 0.192 0.000 1.059 197 V CA 0.029 62.445 62.300 0.193 0.000 1.138 197 V CB -0.002 31.933 31.823 0.186 0.000 0.940 197 V HN 0.726 nan 8.190 nan 0.000 0.489 198 A N 4.795 127.751 122.820 0.227 0.000 2.462 198 A HA 0.436 4.754 4.320 -0.004 0.000 0.243 198 A C -0.127 177.512 177.584 0.091 0.000 1.076 198 A CA -0.226 51.886 52.037 0.124 0.000 0.773 198 A CB 0.268 19.299 19.000 0.051 0.000 1.010 198 A HN 0.742 nan 8.150 nan 0.000 0.493 199 V N 4.180 124.125 119.914 0.053 0.000 2.259 199 V HA 0.255 4.372 4.120 -0.004 0.000 0.267 199 V C 0.094 176.215 176.094 0.044 0.000 1.051 199 V CA -0.016 62.314 62.300 0.050 0.000 0.830 199 V CB -0.300 31.545 31.823 0.036 0.000 1.080 199 V HN 0.850 nan 8.190 nan 0.000 0.467 200 K N 5.221 125.660 120.400 0.065 0.000 2.371 200 K HA 0.650 4.968 4.320 -0.004 0.000 0.251 200 K C -2.565 174.070 176.600 0.058 0.000 0.934 200 K CA -1.597 54.736 56.287 0.077 0.000 0.798 200 K CB 2.594 35.163 32.500 0.116 0.000 1.204 200 K HN 0.362 nan 8.250 nan 0.000 0.427 201 P HA 0.341 nan 4.420 nan 0.000 0.279 201 P C -0.958 176.223 177.300 -0.198 0.000 1.252 201 P CA -0.526 62.496 63.100 -0.130 0.000 0.811 201 P CB 0.945 32.510 31.700 -0.225 0.000 1.035 202 L N 0.445 121.480 121.223 -0.312 0.000 2.301 202 L HA 0.448 4.786 4.340 -0.004 0.000 0.264 202 L C 0.354 176.960 176.870 -0.439 0.000 1.016 202 L CA -0.649 54.120 54.840 -0.120 0.000 0.821 202 L CB 1.433 43.578 42.059 0.142 0.000 1.346 202 L HN 0.298 nan 8.230 nan 0.000 0.429 203 F N -0.428 119.638 119.950 0.192 0.000 2.798 203 F HA 0.365 4.890 4.527 -0.004 0.000 0.328 203 F C 0.632 176.505 175.800 0.121 0.000 1.098 203 F CA -0.295 57.781 58.000 0.125 0.000 1.172 203 F CB 0.564 39.608 39.000 0.074 0.000 1.072 203 F HN 0.324 nan 8.300 nan 0.000 0.555 204 R N 0.000 120.696 120.500 0.327 0.000 2.786 204 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 204 R CA 0.000 56.251 56.100 0.252 0.000 0.921 204 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535