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 3c79_1_B DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.119 176.300 -0.302 0.000 2.045 -3 D CA 0.000 53.895 54.000 -0.174 0.000 0.868 -3 D CB 0.000 40.717 40.800 -0.138 0.000 0.688 -2 D N 1.365 121.652 120.400 -0.187 0.000 2.312 -2 D HA -0.004 4.635 4.640 -0.001 0.000 0.211 -2 D C 1.640 177.933 176.300 -0.010 0.000 0.964 -2 D CA 0.513 54.461 54.000 -0.086 0.000 0.877 -2 D CB 0.237 41.052 40.800 0.026 0.000 0.924 -2 D HN 0.369 nan 8.370 nan 0.000 0.515 -1 K N 0.370 120.747 120.400 -0.039 0.000 2.097 -1 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 -1 K C 1.987 178.581 176.600 -0.010 0.000 1.050 -1 K CA 0.199 56.478 56.287 -0.013 0.000 0.938 -1 K CB 0.079 32.566 32.500 -0.020 0.000 0.718 -1 K HN 0.104 nan 8.250 nan 0.000 0.442 0 L N 0.782 121.977 121.223 -0.046 0.000 2.156 0 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 0 L C 1.848 178.748 176.870 0.050 0.000 1.095 0 L CA 1.794 56.618 54.840 -0.028 0.000 0.770 0 L CB -0.521 41.493 42.059 -0.075 0.000 0.914 0 L HN 0.353 nan 8.230 nan 0.000 0.439 1 H N -1.053 118.012 119.070 -0.009 0.000 2.333 1 H HA -0.134 4.422 4.556 -0.001 0.000 0.302 1 H C 2.495 177.818 175.328 -0.009 0.000 1.075 1 H CA 1.428 57.469 56.048 -0.010 0.000 1.348 1 H CB 0.343 30.100 29.762 -0.008 0.000 1.393 1 H HN 0.435 nan 8.280 nan 0.000 0.509 2 S N 0.660 116.442 115.700 0.136 0.000 2.382 2 S HA -0.220 4.249 4.470 -0.001 0.000 0.228 2 S C 1.991 176.613 174.600 0.036 0.000 1.027 2 S CA 1.193 59.436 58.200 0.072 0.000 0.991 2 S CB -0.210 63.027 63.200 0.061 0.000 0.823 2 S HN 0.438 nan 8.310 nan 0.000 0.469 3 Q N 0.770 120.588 119.800 0.030 0.000 2.096 3 Q HA -0.061 4.279 4.340 -0.001 0.000 0.204 3 Q C 2.586 178.582 176.000 -0.006 0.000 0.982 3 Q CA 1.635 57.441 55.803 0.006 0.000 0.850 3 Q CB -0.511 28.230 28.738 0.005 0.000 0.901 3 Q HN 0.821 nan 8.270 nan 0.000 0.422 4 A N 0.966 123.797 122.820 0.018 0.000 1.929 4 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 4 A C 1.733 179.308 177.584 -0.015 0.000 1.176 4 A CA 1.159 53.199 52.037 0.005 0.000 0.628 4 A CB -0.414 18.605 19.000 0.032 0.000 0.816 4 A HN 0.301 nan 8.150 nan 0.000 0.444 5 N N 0.011 118.711 118.700 -0.000 0.000 2.061 5 N HA -0.172 4.567 4.740 -0.001 0.000 0.193 5 N C 1.603 177.090 175.510 -0.038 0.000 1.030 5 N CA 1.594 54.649 53.050 0.009 0.000 0.856 5 N CB -0.561 37.946 38.487 0.033 0.000 1.023 5 N HN 0.382 nan 8.380 nan 0.000 0.424 6 L N 1.065 122.229 121.223 -0.099 0.000 2.017 6 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 6 L C 2.282 178.987 176.870 -0.276 0.000 1.073 6 L CA 1.418 56.118 54.840 -0.232 0.000 0.745 6 L CB -0.735 41.220 42.059 -0.174 0.000 0.894 6 L HN 0.135 nan 8.230 nan 0.000 0.432 7 M N -1.124 118.378 119.600 -0.163 0.000 2.082 7 M HA -0.294 4.185 4.480 -0.001 0.000 0.258 7 M C 2.440 178.641 176.300 -0.165 0.000 1.069 7 M CA 2.117 57.330 55.300 -0.145 0.000 1.102 7 M CB -0.329 32.225 32.600 -0.077 0.000 1.336 7 M HN 0.205 nan 8.290 nan 0.000 0.404 8 R N 0.239 120.668 120.500 -0.118 0.000 2.070 8 R HA -0.200 4.140 4.340 -0.001 0.000 0.233 8 R C 2.081 178.297 176.300 -0.140 0.000 1.137 8 R CA 1.681 57.740 56.100 -0.068 0.000 0.945 8 R CB -0.483 29.828 30.300 0.018 0.000 0.845 8 R HN 0.299 nan 8.270 nan 0.000 0.430 9 L N 1.353 122.394 121.223 -0.303 0.000 2.046 9 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 9 L C 1.804 178.188 176.870 -0.810 0.000 1.077 9 L CA 1.915 56.289 54.840 -0.777 0.000 0.747 9 L CB -0.352 40.943 42.059 -1.273 0.000 0.896 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 K N -1.045 118.872 120.400 -0.804 0.000 2.026 10 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 10 K C 2.345 178.585 176.600 -0.600 0.000 1.048 10 K CA 1.539 57.275 56.287 -0.919 0.000 0.929 10 K CB -0.444 31.674 32.500 -0.637 0.000 0.713 10 K HN 0.344 nan 8.250 nan 0.000 0.439 11 S N 1.155 116.667 115.700 -0.312 0.000 2.353 11 S HA -0.193 4.276 4.470 -0.001 0.000 0.222 11 S C 1.398 175.914 174.600 -0.140 0.000 1.035 11 S CA 1.842 59.955 58.200 -0.144 0.000 1.025 11 S CB -0.386 62.762 63.200 -0.086 0.000 0.902 11 S HN 0.213 nan 8.310 nan 0.000 0.440 12 D N 1.100 121.397 120.400 -0.171 0.000 2.158 12 D HA -0.094 4.545 4.640 -0.001 0.000 0.197 12 D C 1.884 178.100 176.300 -0.140 0.000 0.995 12 D CA 0.987 54.920 54.000 -0.111 0.000 0.846 12 D CB -0.371 40.398 40.800 -0.052 0.000 0.941 12 D HN 0.393 nan 8.370 nan 0.000 0.456 13 L N -0.917 120.112 121.223 -0.323 0.000 2.023 13 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 13 L C 2.281 179.137 176.870 -0.023 0.000 1.073 13 L CA 0.843 55.528 54.840 -0.258 0.000 0.745 13 L CB -0.418 41.301 42.059 -0.566 0.000 0.900 13 L HN 0.010 nan 8.230 nan 0.000 0.435 14 F N -0.036 119.908 119.950 -0.010 0.000 2.615 14 F HA -0.003 4.524 4.527 -0.001 0.000 0.297 14 F C 0.526 176.344 175.800 0.029 0.000 1.124 14 F CA -0.144 57.869 58.000 0.022 0.000 1.451 14 F CB 0.133 39.138 39.000 0.007 0.000 1.103 14 F HN 0.246 nan 8.300 nan 0.000 0.569 15 N N 1.076 119.874 118.700 0.164 0.000 2.679 15 N HA 0.319 5.059 4.740 -0.001 0.000 0.302 15 N C -0.842 174.714 175.510 0.077 0.000 1.941 15 N CA -0.231 52.886 53.050 0.111 0.000 0.875 15 N CB 0.665 39.201 38.487 0.082 0.000 1.278 15 N HN 0.131 nan 8.380 nan 0.000 0.490 16 R N -1.008 119.543 120.500 0.086 0.000 2.747 16 R HA 0.429 4.768 4.340 -0.001 0.000 0.272 16 R C -0.759 175.603 176.300 0.105 0.000 1.032 16 R CA -0.779 55.372 56.100 0.083 0.000 0.896 16 R CB -0.136 30.201 30.300 0.061 0.000 1.253 16 R HN -0.011 nan 8.270 nan 0.000 0.461 17 S N 2.287 118.046 115.700 0.099 0.000 2.519 17 S HA 0.175 4.644 4.470 -0.001 0.000 0.310 17 S C -1.884 172.785 174.600 0.115 0.000 1.201 17 S CA -0.658 57.597 58.200 0.093 0.000 1.179 17 S CB -0.623 62.624 63.200 0.079 0.000 1.104 17 S HN 0.288 nan 8.310 nan 0.000 0.527 18 P HA 0.123 nan 4.420 nan 0.000 0.317 18 P C 0.300 177.683 177.300 0.138 0.000 1.316 18 P CA -0.781 62.402 63.100 0.137 0.000 0.744 18 P CB 0.230 31.997 31.700 0.111 0.000 1.521 19 M N 0.661 120.342 119.600 0.135 0.000 2.508 19 M HA -0.114 4.365 4.480 -0.001 0.000 0.447 19 M C -0.324 176.081 176.300 0.176 0.000 1.654 19 M CA 0.550 55.951 55.300 0.169 0.000 0.944 19 M CB -1.526 31.152 32.600 0.131 0.000 2.088 19 M HN 0.180 nan 8.290 nan 0.000 0.506 20 Y N 8.502 128.855 120.300 0.089 0.000 2.895 20 Y HA 0.150 4.699 4.550 -0.001 0.000 0.334 20 Y C -1.692 174.199 175.900 -0.015 0.000 1.261 20 Y CA -1.206 56.912 58.100 0.030 0.000 1.560 20 Y CB 0.262 38.735 38.460 0.021 0.000 1.253 20 Y HN 0.598 nan 8.280 nan 0.000 0.582 21 P HA 0.275 nan 4.420 nan 0.000 0.254 21 P C 0.174 177.083 177.300 -0.651 0.000 1.494 21 P CA 0.819 63.654 63.100 -0.441 0.000 0.961 21 P CB -0.082 31.474 31.700 -0.240 0.000 1.493 22 G N 1.351 109.257 108.800 -1.491 0.000 2.756 22 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.678 22 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.678 22 G C -3.191 171.125 174.900 -0.974 0.000 1.349 22 G CA -0.923 43.392 45.100 -1.308 0.000 0.847 22 G HN 0.093 nan 8.290 nan 0.000 0.548 23 P HA 0.529 nan 4.420 nan 0.000 0.276 23 P C 0.288 177.434 177.300 -0.257 0.000 1.244 23 P CA 0.462 63.297 63.100 -0.442 0.000 0.801 23 P CB 1.314 32.713 31.700 -0.502 0.000 1.006 24 T N -3.051 111.431 114.554 -0.119 0.000 2.812 24 T HA 0.393 4.742 4.350 -0.001 0.000 0.294 24 T C 0.951 175.657 174.700 0.010 0.000 1.159 24 T CA -0.852 61.239 62.100 -0.015 0.000 1.008 24 T CB 1.378 70.237 68.868 -0.016 0.000 1.289 24 T HN 0.138 nan 8.240 nan 0.000 0.514 25 K N 0.234 120.665 120.400 0.052 0.000 2.063 25 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 25 K C 1.430 178.037 176.600 0.013 0.000 1.048 25 K CA 1.907 58.229 56.287 0.059 0.000 0.928 25 K CB -0.261 32.288 32.500 0.082 0.000 0.713 25 K HN 0.540 nan 8.250 nan 0.000 0.442 26 D N 0.589 120.991 120.400 0.004 0.000 2.263 26 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 26 D C 0.276 176.571 176.300 -0.007 0.000 0.971 26 D CA 1.187 55.183 54.000 -0.006 0.000 0.867 26 D CB -0.006 40.791 40.800 -0.004 0.000 0.929 26 D HN 0.148 nan 8.370 nan 0.000 0.492 27 D N -0.508 119.886 120.400 -0.011 0.000 2.968 27 D HA 0.136 4.775 4.640 -0.001 0.000 0.301 27 D C -2.649 173.634 176.300 -0.029 0.000 1.226 27 D CA -1.634 52.358 54.000 -0.012 0.000 0.746 27 D CB 1.088 41.886 40.800 -0.003 0.000 1.278 27 D HN -0.043 nan 8.370 nan 0.000 0.544 28 P HA 0.435 nan 4.420 nan 0.000 0.277 28 P C -0.759 176.521 177.300 -0.034 0.000 1.271 28 P CA -0.808 62.270 63.100 -0.037 0.000 0.795 28 P CB 1.627 33.330 31.700 0.005 0.000 1.101 29 L N -1.170 120.030 121.223 -0.039 0.000 2.466 29 L HA 0.568 4.908 4.340 -0.001 0.000 0.258 29 L C -1.128 175.762 176.870 0.034 0.000 0.973 29 L CA -0.115 54.719 54.840 -0.010 0.000 0.826 29 L CB 2.045 44.059 42.059 -0.076 0.000 1.372 29 L HN 0.229 nan 8.230 nan 0.000 0.409 30 T N 3.042 117.643 114.554 0.079 0.000 2.771 30 T HA 0.681 5.031 4.350 -0.001 0.000 0.281 30 T C -0.925 173.872 174.700 0.162 0.000 0.982 30 T CA -0.312 61.847 62.100 0.098 0.000 0.978 30 T CB 1.335 70.252 68.868 0.083 0.000 0.930 30 T HN 0.413 nan 8.240 nan 0.000 0.447 31 V N 4.051 124.061 119.914 0.159 0.000 2.417 31 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 31 V C 0.354 176.545 176.094 0.162 0.000 1.024 31 V CA -0.771 61.658 62.300 0.216 0.000 0.861 31 V CB 1.831 33.760 31.823 0.178 0.000 0.985 31 V HN 0.936 nan 8.190 nan 0.000 0.436 32 T N 6.887 121.539 114.554 0.163 0.000 2.799 32 T HA 0.664 5.013 4.350 -0.001 0.000 0.286 32 T C -0.349 174.391 174.700 0.067 0.000 0.973 32 T CA -0.221 61.938 62.100 0.098 0.000 1.035 32 T CB 0.649 69.564 68.868 0.077 0.000 0.932 32 T HN 0.342 nan 8.240 nan 0.000 0.469 33 L N 2.343 123.575 121.223 0.015 0.000 2.362 33 L HA 0.828 5.167 4.340 -0.001 0.000 0.271 33 L C 0.400 177.185 176.870 -0.142 0.000 1.002 33 L CA -0.891 53.889 54.840 -0.099 0.000 0.818 33 L CB 2.211 44.221 42.059 -0.082 0.000 1.298 33 L HN 0.800 nan 8.230 nan 0.000 0.420 34 G N 1.486 110.116 108.800 -0.282 0.000 2.682 34 G HA2 0.682 4.641 3.960 -0.001 0.000 0.300 34 G HA3 0.682 4.641 3.960 -0.001 0.000 0.300 34 G C -1.721 172.923 174.900 -0.427 0.000 1.391 34 G CA -0.322 44.654 45.100 -0.206 0.000 0.990 34 G HN 0.223 nan 8.290 nan 0.000 0.501 35 F N 0.395 120.249 119.950 -0.161 0.000 2.450 35 F HA 0.600 5.126 4.527 -0.001 0.000 0.332 35 F C 0.675 176.354 175.800 -0.202 0.000 1.093 35 F CA -0.486 57.377 58.000 -0.229 0.000 1.003 35 F CB 2.934 41.712 39.000 -0.370 0.000 1.151 35 F HN 0.216 nan 8.300 nan 0.000 0.474 36 T N 4.609 119.081 114.554 -0.136 0.000 2.842 36 T HA 0.343 4.693 4.350 -0.001 0.000 0.308 36 T C -1.015 173.562 174.700 -0.204 0.000 1.041 36 T CA -0.408 61.508 62.100 -0.307 0.000 0.964 36 T CB 0.586 68.924 68.868 -0.883 0.000 0.972 36 T HN 0.262 nan 8.240 nan 0.000 0.460 37 L N 4.028 125.236 121.223 -0.025 0.000 2.305 37 L HA 0.420 4.759 4.340 -0.001 0.000 0.281 37 L C 0.942 177.916 176.870 0.172 0.000 1.085 37 L CA 0.377 55.284 54.840 0.111 0.000 0.813 37 L CB 1.036 43.171 42.059 0.126 0.000 1.157 37 L HN 0.653 nan 8.230 nan 0.000 0.436 38 Q N 1.692 121.566 119.800 0.123 0.000 2.390 38 Q HA 0.223 4.563 4.340 -0.001 0.000 0.216 38 Q C -0.584 175.285 176.000 -0.217 0.000 0.916 38 Q CA 0.323 56.128 55.803 0.003 0.000 0.911 38 Q CB 0.894 29.621 28.738 -0.017 0.000 1.035 38 Q HN 0.700 nan 8.270 nan 0.000 0.541 39 D N -0.865 119.498 120.400 -0.063 0.000 2.787 39 D HA 0.254 4.893 4.640 -0.001 0.000 0.215 39 D C -1.624 174.760 176.300 0.140 0.000 1.246 39 D CA -0.350 53.578 54.000 -0.120 0.000 0.798 39 D CB 1.481 42.228 40.800 -0.088 0.000 1.649 39 D HN -0.040 nan 8.370 nan 0.000 0.507 40 I N 3.818 124.537 120.570 0.248 0.000 2.291 40 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 40 I C 1.375 177.634 176.117 0.236 0.000 1.064 40 I CA -0.507 60.879 61.300 0.143 0.000 1.269 40 I CB 1.352 39.304 38.000 -0.079 0.000 1.418 40 I HN 0.272 nan 8.210 nan 0.000 0.485 41 V N 5.185 125.190 119.914 0.152 0.000 2.446 41 V HA 0.016 4.136 4.120 -0.001 0.000 0.244 41 V C 0.941 177.172 176.094 0.228 0.000 1.039 41 V CA 1.321 63.722 62.300 0.168 0.000 1.045 41 V CB -0.322 31.555 31.823 0.091 0.000 0.681 41 V HN 0.636 nan 8.190 nan 0.000 0.459 42 K N -0.360 120.135 120.400 0.158 0.000 2.525 42 K HA 0.658 4.978 4.320 -0.001 0.000 0.254 42 K C -1.635 174.981 176.600 0.026 0.000 0.934 42 K CA -0.306 56.072 56.287 0.152 0.000 0.802 42 K CB 2.348 34.902 32.500 0.091 0.000 1.295 42 K HN 0.173 nan 8.250 nan 0.000 0.433 43 A N 3.083 125.939 122.820 0.061 0.000 2.323 43 A HA 0.261 4.580 4.320 -0.001 0.000 0.305 43 A C -1.159 176.455 177.584 0.050 0.000 1.275 43 A CA -0.571 51.458 52.037 -0.012 0.000 0.804 43 A CB 0.768 19.732 19.000 -0.060 0.000 1.152 43 A HN 0.610 nan 8.150 nan 0.000 0.487 44 D N 2.825 123.229 120.400 0.006 0.000 2.396 44 D HA 0.216 4.855 4.640 -0.001 0.000 0.225 44 D C 1.158 177.458 176.300 -0.001 0.000 1.121 44 D CA 0.298 54.306 54.000 0.013 0.000 0.853 44 D CB 1.131 41.931 40.800 -0.000 0.000 1.043 44 D HN 0.408 nan 8.370 nan 0.000 0.500 45 S N 1.433 117.142 115.700 0.015 0.000 2.603 45 S HA -0.098 4.372 4.470 -0.001 0.000 0.220 45 S C 1.632 176.231 174.600 -0.002 0.000 0.967 45 S CA 0.456 58.657 58.200 0.003 0.000 0.920 45 S CB -0.138 63.068 63.200 0.011 0.000 0.773 45 S HN 0.338 nan 8.310 nan 0.000 0.529 46 S N 1.390 117.091 115.700 0.001 0.000 2.496 46 S HA -0.001 4.468 4.470 -0.001 0.000 0.224 46 S C 1.520 176.115 174.600 -0.009 0.000 0.996 46 S CA 0.742 58.941 58.200 -0.002 0.000 0.927 46 S CB -0.586 62.615 63.200 0.002 0.000 0.774 46 S HN 0.727 nan 8.310 nan 0.000 0.524 47 T N -2.408 112.136 114.554 -0.016 0.000 3.058 47 T HA 0.295 4.645 4.350 -0.001 0.000 0.278 47 T C -0.030 174.648 174.700 -0.038 0.000 0.974 47 T CA -0.318 61.768 62.100 -0.023 0.000 0.893 47 T CB -0.447 68.408 68.868 -0.023 0.000 1.138 47 T HN 0.197 nan 8.240 nan 0.000 0.529 48 N N 2.168 120.841 118.700 -0.045 0.000 2.671 48 N HA -0.130 4.610 4.740 -0.001 0.000 0.261 48 N C -0.893 174.544 175.510 -0.122 0.000 1.053 48 N CA 0.924 53.931 53.050 -0.072 0.000 0.732 48 N CB -1.173 37.279 38.487 -0.058 0.000 0.887 48 N HN 0.773 nan 8.380 nan 0.000 0.546 49 E N -0.771 119.347 120.200 -0.136 0.000 2.293 49 E HA 0.666 5.016 4.350 -0.001 0.000 0.270 49 E C -0.699 175.764 176.600 -0.228 0.000 0.879 49 E CA -0.874 55.409 56.400 -0.195 0.000 0.756 49 E CB 2.380 32.019 29.700 -0.102 0.000 1.208 49 E HN -0.018 nan 8.360 nan 0.000 0.428 50 V N 2.084 121.764 119.914 -0.391 0.000 2.735 50 V HA 0.338 4.457 4.120 -0.001 0.000 0.310 50 V C -1.097 174.952 176.094 -0.075 0.000 1.061 50 V CA -0.905 61.220 62.300 -0.292 0.000 0.913 50 V CB 2.200 33.756 31.823 -0.446 0.000 1.005 50 V HN 0.634 nan 8.190 nan 0.000 0.428 51 D N 3.812 124.224 120.400 0.021 0.000 2.344 51 D HA 0.631 5.270 4.640 -0.001 0.000 0.239 51 D C -0.613 175.776 176.300 0.148 0.000 1.064 51 D CA -0.031 54.036 54.000 0.113 0.000 0.829 51 D CB 1.694 42.535 40.800 0.068 0.000 1.129 51 D HN 0.290 nan 8.370 nan 0.000 0.506 52 L N 1.163 122.528 121.223 0.237 0.000 2.330 52 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 52 L C -0.370 176.605 176.870 0.175 0.000 1.013 52 L CA -1.245 53.737 54.840 0.236 0.000 0.816 52 L CB 2.005 44.269 42.059 0.342 0.000 1.287 52 L HN -0.033 nan 8.230 nan 0.000 0.435 53 V N 2.196 122.188 119.914 0.129 0.000 2.444 53 V HA 0.530 4.649 4.120 -0.001 0.000 0.294 53 V C -1.063 175.077 176.094 0.077 0.000 1.022 53 V CA -0.499 61.796 62.300 -0.007 0.000 0.850 53 V CB 1.312 33.118 31.823 -0.028 0.000 0.992 53 V HN 0.687 nan 8.190 nan 0.000 0.426 54 Y N 4.019 124.341 120.300 0.036 0.000 2.670 54 Y HA 0.839 5.389 4.550 -0.000 0.000 0.334 54 Y C -1.282 174.638 175.900 0.034 0.000 1.185 54 Y CA -2.034 56.054 58.100 -0.021 0.000 1.053 54 Y CB 1.271 39.740 38.460 0.015 0.000 1.298 54 Y HN 0.614 nan 8.280 nan 0.000 0.459 55 Y N -1.054 119.376 120.300 0.216 0.000 2.598 55 Y HA 0.788 5.337 4.550 -0.001 0.000 0.340 55 Y C -0.921 175.020 175.900 0.068 0.000 1.038 55 Y CA -1.781 56.368 58.100 0.082 0.000 1.100 55 Y CB 2.114 40.541 38.460 -0.055 0.000 1.281 55 Y HN 0.798 nan 8.280 nan 0.000 0.488 56 E N 2.093 122.373 120.200 0.134 0.000 2.235 56 E HA 0.151 4.501 4.350 -0.001 0.000 0.252 56 E C -1.383 175.091 176.600 -0.211 0.000 0.886 56 E CA -0.734 55.505 56.400 -0.268 0.000 0.767 56 E CB 1.211 30.718 29.700 -0.321 0.000 1.205 56 E HN 0.822 nan 8.360 nan 0.000 0.421 57 Q N 3.615 123.316 119.800 -0.165 0.000 2.297 57 Q HA 0.059 4.399 4.340 -0.001 0.000 0.267 57 Q C -0.878 175.058 176.000 -0.107 0.000 1.006 57 Q CA 0.422 56.163 55.803 -0.103 0.000 0.896 57 Q CB 0.744 29.457 28.738 -0.042 0.000 1.186 57 Q HN 0.523 nan 8.270 nan 0.000 0.392 58 Q N 3.642 123.447 119.800 0.007 0.000 2.353 58 Q HA 0.566 4.906 4.340 -0.001 0.000 0.268 58 Q C -1.163 174.982 176.000 0.243 0.000 1.045 58 Q CA -0.654 55.252 55.803 0.172 0.000 0.811 58 Q CB 2.408 31.366 28.738 0.367 0.000 1.305 58 Q HN 0.527 nan 8.270 nan 0.000 0.447 59 R N 1.683 122.354 120.500 0.286 0.000 2.651 59 R HA 0.615 4.954 4.340 -0.001 0.000 0.278 59 R C -1.532 174.998 176.300 0.384 0.000 1.010 59 R CA -0.660 55.533 56.100 0.155 0.000 0.896 59 R CB 1.796 32.114 30.300 0.029 0.000 1.211 59 R HN 0.749 nan 8.270 nan 0.000 0.456 60 W N 0.830 122.166 121.300 0.061 0.000 2.961 60 W HA 0.621 5.280 4.660 -0.001 0.000 0.368 60 W C -1.838 174.695 176.519 0.024 0.000 1.213 60 W CA -1.052 56.332 57.345 0.066 0.000 1.173 60 W CB 1.069 30.618 29.460 0.150 0.000 1.487 60 W HN 0.392 nan 8.180 nan 0.000 0.585 61 K N 1.628 122.165 120.400 0.227 0.000 2.513 61 K HA 0.638 4.957 4.320 -0.001 0.000 0.251 61 K C -2.040 174.611 176.600 0.084 0.000 0.939 61 K CA -0.558 55.748 56.287 0.031 0.000 0.793 61 K CB 1.658 34.145 32.500 -0.021 0.000 1.241 61 K HN 0.724 nan 8.250 nan 0.000 0.431 62 L N 3.834 125.064 121.223 0.012 0.000 2.362 62 L HA 0.370 4.709 4.340 -0.001 0.000 0.271 62 L C 0.799 177.627 176.870 -0.069 0.000 1.002 62 L CA -1.086 53.712 54.840 -0.071 0.000 0.818 62 L CB 1.776 43.728 42.059 -0.178 0.000 1.298 62 L HN 0.736 nan 8.230 nan 0.000 0.420 63 N N 0.436 119.095 118.700 -0.067 0.000 2.166 63 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 63 N C 1.458 176.966 175.510 -0.004 0.000 1.019 63 N CA 1.348 54.381 53.050 -0.029 0.000 0.856 63 N CB 0.037 38.517 38.487 -0.012 0.000 0.993 63 N HN 0.609 nan 8.380 nan 0.000 0.426 64 S N 0.088 115.773 115.700 -0.024 0.000 2.595 64 S HA 0.070 4.539 4.470 -0.001 0.000 0.235 64 S C 1.488 176.135 174.600 0.079 0.000 0.974 64 S CA 0.389 58.607 58.200 0.030 0.000 0.942 64 S CB -0.037 63.173 63.200 0.017 0.000 0.766 64 S HN 0.269 nan 8.310 nan 0.000 0.536 65 L N -0.189 121.081 121.223 0.079 0.000 3.016 65 L HA 0.402 4.741 4.340 -0.001 0.000 0.267 65 L C 0.256 177.260 176.870 0.223 0.000 1.182 65 L CA -0.092 54.850 54.840 0.171 0.000 0.997 65 L CB 0.122 42.268 42.059 0.144 0.000 1.354 65 L HN 0.270 nan 8.230 nan 0.000 0.569 66 M N 0.292 119.966 119.600 0.123 0.000 2.241 66 M HA 0.248 4.727 4.480 -0.001 0.000 0.335 66 M C -0.770 175.697 176.300 0.279 0.000 1.122 66 M CA 0.231 55.575 55.300 0.073 0.000 1.164 66 M CB 0.873 33.475 32.600 0.004 0.000 1.459 66 M HN 0.139 nan 8.290 nan 0.000 0.461 67 W N 0.566 121.899 121.300 0.055 0.000 3.146 67 W HA 0.444 5.104 4.660 -0.001 0.000 0.319 67 W C -1.966 174.634 176.519 0.135 0.000 1.258 67 W CA -0.965 56.425 57.345 0.076 0.000 1.189 67 W CB 0.445 29.876 29.460 -0.049 0.000 1.412 67 W HN 0.371 nan 8.180 nan 0.000 0.567 68 D N 2.884 123.473 120.400 0.314 0.000 2.316 68 D HA 0.286 4.926 4.640 -0.001 0.000 0.245 68 D C -1.400 175.101 176.300 0.334 0.000 1.171 68 D CA -2.241 51.865 54.000 0.176 0.000 0.856 68 D CB 1.938 42.835 40.800 0.162 0.000 1.090 68 D HN 0.086 nan 8.370 nan 0.000 0.476 69 P HA -0.128 nan 4.420 nan 0.000 0.217 69 P C 0.852 178.282 177.300 0.216 0.000 1.148 69 P CA 0.836 64.081 63.100 0.242 0.000 0.828 69 P CB 0.321 31.986 31.700 -0.057 0.000 0.783 70 N N -0.450 118.311 118.700 0.103 0.000 2.381 70 N HA -0.151 4.589 4.740 -0.001 0.000 0.182 70 N C 1.477 177.001 175.510 0.023 0.000 1.025 70 N CA 0.856 53.933 53.050 0.044 0.000 0.888 70 N CB -0.396 38.097 38.487 0.010 0.000 0.965 70 N HN 0.380 nan 8.380 nan 0.000 0.438 71 E N -0.804 119.425 120.200 0.049 0.000 2.479 71 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 71 E C -0.512 175.818 176.600 -0.450 0.000 1.049 71 E CA 0.052 56.357 56.400 -0.158 0.000 0.870 71 E CB 0.278 29.907 29.700 -0.118 0.000 0.944 71 E HN 0.290 nan 8.360 nan 0.000 0.492 72 Y N -1.239 119.089 120.300 0.047 0.000 2.885 72 Y HA 0.258 4.808 4.550 -0.001 0.000 0.258 72 Y C 0.545 176.456 175.900 0.019 0.000 0.926 72 Y CA -0.068 58.034 58.100 0.003 0.000 1.121 72 Y CB 1.370 39.810 38.460 -0.033 0.000 1.213 72 Y HN 0.080 nan 8.280 nan 0.000 0.648 73 G N 1.067 109.917 108.800 0.084 0.000 2.198 73 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.260 73 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.260 73 G C 0.299 175.250 174.900 0.085 0.000 1.025 73 G CA 0.370 45.506 45.100 0.061 0.000 0.769 73 G HN 0.536 nan 8.290 nan 0.000 0.507 74 N N -1.712 117.050 118.700 0.102 0.000 2.721 74 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 74 N C 0.444 176.037 175.510 0.139 0.000 1.072 74 N CA 1.546 54.653 53.050 0.096 0.000 0.710 74 N CB -1.283 37.231 38.487 0.044 0.000 0.993 74 N HN 0.766 nan 8.380 nan 0.000 0.547 75 I N 0.887 121.596 120.570 0.231 0.000 2.436 75 I HA 0.007 4.176 4.170 -0.001 0.000 0.289 75 I C 1.822 178.223 176.117 0.472 0.000 1.083 75 I CA 0.227 61.704 61.300 0.295 0.000 1.372 75 I CB 0.813 38.950 38.000 0.228 0.000 1.408 75 I HN 0.190 nan 8.210 nan 0.000 0.516 76 T N 0.336 115.092 114.554 0.337 0.000 3.014 76 T HA 0.223 4.573 4.350 -0.001 0.000 0.250 76 T C -0.039 174.905 174.700 0.408 0.000 1.060 76 T CA 0.003 62.276 62.100 0.289 0.000 1.040 76 T CB -0.139 68.807 68.868 0.130 0.000 0.971 76 T HN 0.698 nan 8.240 nan 0.000 0.497 77 D N 0.491 121.170 120.400 0.466 0.000 2.713 77 D HA 0.556 5.196 4.640 -0.001 0.000 0.306 77 D C -1.092 175.435 176.300 0.379 0.000 1.299 77 D CA -1.106 53.132 54.000 0.398 0.000 0.823 77 D CB 0.503 41.373 40.800 0.118 0.000 1.353 77 D HN 0.290 nan 8.370 nan 0.000 0.447 78 F N -3.160 116.891 119.950 0.169 0.000 2.725 78 F HA 0.743 5.270 4.527 -0.001 0.000 0.309 78 F C -1.378 174.458 175.800 0.059 0.000 1.132 78 F CA -1.216 56.824 58.000 0.067 0.000 0.957 78 F CB 1.223 40.209 39.000 -0.025 0.000 1.286 78 F HN 0.275 nan 8.300 nan 0.000 0.440 79 R N 1.096 121.740 120.500 0.239 0.000 2.410 79 R HA 0.759 5.099 4.340 -0.001 0.000 0.288 79 R C -0.711 175.764 176.300 0.292 0.000 1.051 79 R CA -0.298 55.891 56.100 0.148 0.000 1.021 79 R CB 1.613 31.976 30.300 0.104 0.000 1.032 79 R HN 0.900 nan 8.270 nan 0.000 0.481 80 T N 0.326 114.993 114.554 0.189 0.000 2.932 80 T HA 0.237 4.587 4.350 -0.001 0.000 0.318 80 T C -0.959 173.788 174.700 0.079 0.000 1.265 80 T CA -0.581 61.658 62.100 0.232 0.000 1.036 80 T CB 1.188 70.356 68.868 0.498 0.000 1.209 80 T HN 0.523 nan 8.240 nan 0.000 0.484 81 S N 2.205 117.933 115.700 0.047 0.000 2.563 81 S HA 0.282 4.751 4.470 -0.001 0.000 0.294 81 S C 1.679 176.215 174.600 -0.107 0.000 1.279 81 S CA 0.300 58.486 58.200 -0.024 0.000 1.069 81 S CB 0.164 63.350 63.200 -0.023 0.000 0.828 81 S HN 0.898 nan 8.310 nan 0.000 0.497 82 A N 5.092 127.810 122.820 -0.170 0.000 2.019 82 A HA 0.106 4.426 4.320 -0.001 0.000 0.219 82 A C 2.330 179.782 177.584 -0.220 0.000 1.164 82 A CA 1.639 53.480 52.037 -0.327 0.000 0.644 82 A CB -1.169 17.450 19.000 -0.635 0.000 0.805 82 A HN 1.306 nan 8.150 nan 0.000 0.449 83 A N -0.282 122.448 122.820 -0.150 0.000 2.121 83 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 83 A C 1.311 178.805 177.584 -0.150 0.000 1.154 83 A CA 1.501 53.464 52.037 -0.123 0.000 0.679 83 A CB -0.317 18.634 19.000 -0.083 0.000 0.795 83 A HN 0.424 nan 8.150 nan 0.000 0.458 84 D N -0.373 119.895 120.400 -0.220 0.000 2.340 84 D HA 0.187 4.826 4.640 -0.001 0.000 0.220 84 D C 0.558 176.579 176.300 -0.465 0.000 1.039 84 D CA 0.480 54.242 54.000 -0.397 0.000 0.866 84 D CB 0.046 40.469 40.800 -0.629 0.000 0.913 84 D HN 0.735 nan 8.370 nan 0.000 0.523 85 I N -4.711 115.738 120.570 -0.202 0.000 2.994 85 I HA 0.451 4.621 4.170 -0.001 0.000 0.306 85 I C -0.833 175.367 176.117 0.138 0.000 1.195 85 I CA -1.525 59.777 61.300 0.002 0.000 1.001 85 I CB 1.816 39.877 38.000 0.102 0.000 1.244 85 I HN -0.251 nan 8.210 nan 0.000 0.437 86 W N 4.727 126.108 121.300 0.135 0.000 2.223 86 W HA 0.477 5.137 4.660 -0.000 0.000 0.334 86 W C -0.260 176.330 176.519 0.119 0.000 1.334 86 W CA 1.053 58.489 57.345 0.153 0.000 1.246 86 W CB 0.797 30.448 29.460 0.318 0.000 1.184 86 W HN 0.799 nan 8.180 nan 0.000 0.563 87 T N 4.669 118.587 114.554 -1.059 0.000 2.903 87 T HA 0.590 4.939 4.350 -0.001 0.000 0.299 87 T C -2.715 170.908 174.700 -1.794 0.000 1.093 87 T CA -2.090 59.368 62.100 -1.071 0.000 1.002 87 T CB 1.837 70.447 68.868 -0.431 0.000 1.127 87 T HN 0.309 nan 8.240 nan 0.000 0.488 88 P HA 0.292 nan 4.420 nan 0.000 0.281 88 P C -0.510 176.595 177.300 -0.326 0.000 1.249 88 P CA -0.303 62.258 63.100 -0.900 0.000 0.810 88 P CB 0.716 32.093 31.700 -0.538 0.000 1.008 89 D N 2.037 122.404 120.400 -0.055 0.000 3.060 89 D HA 0.054 4.694 4.640 -0.001 0.000 0.245 89 D C 0.194 176.591 176.300 0.162 0.000 1.274 89 D CA -0.374 53.662 54.000 0.060 0.000 0.864 89 D CB -0.434 40.450 40.800 0.141 0.000 1.073 89 D HN 0.050 nan 8.370 nan 0.000 0.473 90 I N 1.531 122.197 120.570 0.159 0.000 2.662 90 I HA 0.039 4.209 4.170 -0.001 0.000 0.285 90 I C 0.694 176.983 176.117 0.286 0.000 1.161 90 I CA 0.370 61.830 61.300 0.266 0.000 1.415 90 I CB -0.425 37.730 38.000 0.258 0.000 1.385 90 I HN -0.009 nan 8.210 nan 0.000 0.552 91 T N 4.983 119.728 114.554 0.319 0.000 2.916 91 T HA 0.713 5.062 4.350 -0.001 0.000 0.292 91 T C 0.002 174.794 174.700 0.154 0.000 1.055 91 T CA -0.649 61.555 62.100 0.172 0.000 1.009 91 T CB 2.137 70.991 68.868 -0.023 0.000 1.118 91 T HN 0.686 nan 8.240 nan 0.000 0.497 92 A N 0.527 123.300 122.820 -0.078 0.000 2.354 92 A HA 0.543 4.862 4.320 -0.001 0.000 0.269 92 A C -0.163 177.330 177.584 -0.151 0.000 1.109 92 A CA -0.280 51.503 52.037 -0.423 0.000 0.800 92 A CB 0.068 18.789 19.000 -0.465 0.000 1.045 92 A HN 1.023 nan 8.150 nan 0.000 0.489 93 Y N 1.138 121.327 120.300 -0.186 0.000 2.510 93 Y HA 0.039 4.588 4.550 -0.001 0.000 0.273 93 Y C 1.682 177.598 175.900 0.027 0.000 1.119 93 Y CA 1.293 59.412 58.100 0.030 0.000 1.286 93 Y CB 0.631 39.124 38.460 0.054 0.000 1.061 93 Y HN 0.696 nan 8.280 nan 0.000 0.542 94 S N -0.760 114.996 115.700 0.094 0.000 2.668 94 S HA 0.221 4.691 4.470 -0.001 0.000 0.244 94 S C -0.009 174.651 174.600 0.100 0.000 1.140 94 S CA -0.575 57.687 58.200 0.103 0.000 1.134 94 S CB -0.506 62.781 63.200 0.144 0.000 0.954 94 S HN 0.166 nan 8.310 nan 0.000 0.490 95 S N 1.253 116.974 115.700 0.035 0.000 2.593 95 S HA 0.383 4.853 4.470 -0.001 0.000 0.269 95 S C 0.980 175.597 174.600 0.029 0.000 1.334 95 S CA 0.294 58.532 58.200 0.062 0.000 1.015 95 S CB 0.863 64.064 63.200 0.002 0.000 0.912 95 S HN 0.688 nan 8.310 nan 0.000 0.541 96 T N -1.690 112.885 114.554 0.035 0.000 3.040 96 T HA 0.370 4.720 4.350 -0.001 0.000 0.266 96 T C 0.388 175.084 174.700 -0.007 0.000 1.005 96 T CA -0.605 61.497 62.100 0.003 0.000 0.906 96 T CB -0.112 68.755 68.868 -0.002 0.000 1.082 96 T HN 0.654 nan 8.240 nan 0.000 0.531 97 R N 0.990 121.491 120.500 0.001 0.000 2.799 97 R HA 0.546 4.886 4.340 -0.001 0.000 0.270 97 R C -3.239 173.050 176.300 -0.019 0.000 1.010 97 R CA -2.088 54.006 56.100 -0.010 0.000 0.916 97 R CB 0.625 30.927 30.300 0.003 0.000 1.228 97 R HN 0.039 nan 8.270 nan 0.000 0.469 98 P HA 0.063 nan 4.420 nan 0.000 0.268 98 P C -0.184 177.109 177.300 -0.011 0.000 1.204 98 P CA -0.346 62.731 63.100 -0.039 0.000 0.768 98 P CB 0.469 32.142 31.700 -0.045 0.000 0.842 99 V N 4.209 124.124 119.914 0.001 0.000 2.617 99 V HA -0.094 4.026 4.120 -0.001 0.000 0.304 99 V C 0.766 176.861 176.094 0.001 0.000 1.040 99 V CA 0.655 62.969 62.300 0.023 0.000 1.149 99 V CB -0.266 31.588 31.823 0.053 0.000 0.914 99 V HN 0.527 nan 8.190 nan 0.000 0.487 100 Q N 3.370 123.165 119.800 -0.008 0.000 2.278 100 Q HA 0.453 4.793 4.340 -0.001 0.000 0.257 100 Q C -0.750 175.227 176.000 -0.038 0.000 0.928 100 Q CA -0.588 55.202 55.803 -0.020 0.000 0.932 100 Q CB 2.016 30.742 28.738 -0.021 0.000 1.221 100 Q HN 0.604 nan 8.270 nan 0.000 0.434 101 V N 4.771 124.668 119.914 -0.028 0.000 2.488 101 V HA 0.058 4.178 4.120 -0.001 0.000 0.277 101 V C 0.760 176.831 176.094 -0.039 0.000 1.046 101 V CA 0.196 62.476 62.300 -0.032 0.000 0.986 101 V CB 0.771 32.593 31.823 -0.002 0.000 0.989 101 V HN 0.798 nan 8.190 nan 0.000 0.475 102 L N 4.030 125.219 121.223 -0.057 0.000 2.693 102 L HA 0.268 4.607 4.340 -0.001 0.000 0.235 102 L C 0.711 177.553 176.870 -0.048 0.000 1.127 102 L CA 0.241 55.049 54.840 -0.053 0.000 0.914 102 L CB 0.440 42.459 42.059 -0.065 0.000 1.193 102 L HN 0.801 nan 8.230 nan 0.000 0.502 103 S N -0.916 114.757 115.700 -0.045 0.000 2.588 103 S HA 0.688 5.158 4.470 -0.001 0.000 0.275 103 S C -2.904 171.691 174.600 -0.008 0.000 1.130 103 S CA -1.184 56.988 58.200 -0.047 0.000 0.855 103 S CB 2.000 65.142 63.200 -0.096 0.000 1.116 103 S HN -0.173 nan 8.310 nan 0.000 0.472 104 P HA 0.278 nan 4.420 nan 0.000 0.274 104 P C -0.914 176.456 177.300 0.118 0.000 1.231 104 P CA -0.316 62.809 63.100 0.043 0.000 0.790 104 P CB 0.363 32.079 31.700 0.027 0.000 0.951 105 Q N 1.713 121.590 119.800 0.128 0.000 3.027 105 Q HA 0.392 4.731 4.340 -0.001 0.000 0.260 105 Q C -0.217 175.853 176.000 0.116 0.000 1.379 105 Q CA 0.154 56.080 55.803 0.206 0.000 1.038 105 Q CB -0.731 28.070 28.738 0.105 0.000 1.578 105 Q HN 0.465 nan 8.270 nan 0.000 0.571 106 I N 0.137 120.832 120.570 0.209 0.000 2.619 106 I HA 0.677 4.846 4.170 -0.001 0.000 0.292 106 I C -0.500 175.708 176.117 0.153 0.000 1.100 106 I CA -1.011 60.347 61.300 0.096 0.000 1.043 106 I CB 2.165 40.209 38.000 0.075 0.000 1.239 106 I HN 0.196 nan 8.210 nan 0.000 0.420 107 A N 5.130 127.963 122.820 0.021 0.000 2.387 107 A HA 0.949 5.269 4.320 -0.001 0.000 0.298 107 A C -1.299 176.251 177.584 -0.057 0.000 1.165 107 A CA -0.631 51.411 52.037 0.009 0.000 0.814 107 A CB 2.012 20.913 19.000 -0.164 0.000 1.357 107 A HN 0.384 nan 8.150 nan 0.000 0.443 108 V N 0.531 120.370 119.914 -0.125 0.000 2.577 108 V HA 0.495 4.614 4.120 -0.001 0.000 0.303 108 V C -0.884 175.035 176.094 -0.291 0.000 1.042 108 V CA -0.453 61.736 62.300 -0.185 0.000 0.872 108 V CB 1.570 33.324 31.823 -0.116 0.000 0.998 108 V HN 0.655 nan 8.190 nan 0.000 0.423 109 V N 3.952 123.599 119.914 -0.445 0.000 2.409 109 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 109 V C 0.302 176.246 176.094 -0.250 0.000 1.020 109 V CA -0.249 61.805 62.300 -0.410 0.000 0.848 109 V CB 2.039 33.507 31.823 -0.591 0.000 0.990 109 V HN 0.931 nan 8.190 nan 0.000 0.430 110 T N 2.432 116.850 114.554 -0.227 0.000 2.944 110 T HA 0.275 4.624 4.350 -0.001 0.000 0.284 110 T C 1.219 175.525 174.700 -0.657 0.000 1.010 110 T CA -0.009 61.922 62.100 -0.282 0.000 1.025 110 T CB 1.071 69.749 68.868 -0.316 0.000 1.079 110 T HN 0.990 nan 8.240 nan 0.000 0.516 111 H N 0.533 118.964 119.070 -1.065 0.000 2.456 111 H HA -0.073 4.482 4.556 -0.001 0.000 0.296 111 H C 1.254 176.058 175.328 -0.874 0.000 1.079 111 H CA 1.780 56.739 56.048 -1.815 0.000 1.322 111 H CB -0.262 28.586 29.762 -1.524 0.000 1.388 111 H HN 0.541 nan 8.280 nan 0.000 0.538 112 D N -0.134 119.641 120.400 -1.042 0.000 2.352 112 D HA 0.063 4.702 4.640 -0.001 0.000 0.232 112 D C 1.660 177.756 176.300 -0.340 0.000 1.055 112 D CA 0.529 54.197 54.000 -0.553 0.000 0.891 112 D CB -0.630 39.872 40.800 -0.497 0.000 0.897 112 D HN 0.684 nan 8.370 nan 0.000 0.529 113 G N 0.235 108.833 108.800 -0.336 0.000 2.148 113 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 113 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 113 G C 0.316 175.104 174.900 -0.187 0.000 0.981 113 G CA 0.435 45.434 45.100 -0.167 0.000 0.670 113 G HN 0.806 nan 8.290 nan 0.000 0.528 114 S N -0.841 114.704 115.700 -0.258 0.000 2.565 114 S HA 0.734 5.203 4.470 -0.001 0.000 0.274 114 S C 0.066 174.446 174.600 -0.366 0.000 1.309 114 S CA -0.273 57.760 58.200 -0.279 0.000 1.043 114 S CB 2.729 65.785 63.200 -0.239 0.000 0.939 114 S HN 1.028 nan 8.310 nan 0.000 0.504 115 V N 3.976 123.541 119.914 -0.582 0.000 2.628 115 V HA 0.589 4.708 4.120 -0.001 0.000 0.306 115 V C -0.196 175.458 176.094 -0.734 0.000 1.045 115 V CA -0.782 61.065 62.300 -0.755 0.000 0.905 115 V CB 1.674 32.741 31.823 -1.260 0.000 0.997 115 V HN 1.038 nan 8.190 nan 0.000 0.436 116 M N 4.934 124.255 119.600 -0.465 0.000 2.326 116 M HA 0.689 5.168 4.480 -0.001 0.000 0.306 116 M C -2.359 173.903 176.300 -0.063 0.000 1.054 116 M CA -0.516 54.632 55.300 -0.254 0.000 0.922 116 M CB 1.922 34.433 32.600 -0.148 0.000 1.632 116 M HN 0.659 nan 8.290 nan 0.000 0.436 117 F N 6.535 126.397 119.950 -0.148 0.000 2.557 117 F HA 0.586 5.112 4.527 -0.001 0.000 0.316 117 F C -1.660 174.145 175.800 0.009 0.000 1.141 117 F CA -1.236 56.750 58.000 -0.024 0.000 0.922 117 F CB 1.424 40.503 39.000 0.131 0.000 1.194 117 F HN 0.512 nan 8.300 nan 0.000 0.443 118 I N 7.914 128.266 120.570 -0.363 0.000 2.905 118 I HA 0.236 4.405 4.170 -0.001 0.000 0.297 118 I C -2.504 173.330 176.117 -0.471 0.000 1.358 118 I CA -1.591 59.491 61.300 -0.364 0.000 0.975 118 I CB 0.733 38.600 38.000 -0.222 0.000 1.857 118 I HN 0.277 nan 8.210 nan 0.000 0.612 119 P HA 0.229 nan 4.420 nan 0.000 0.276 119 P C -0.282 176.905 177.300 -0.188 0.000 1.230 119 P CA 0.001 62.821 63.100 -0.467 0.000 0.776 119 P CB 1.581 32.990 31.700 -0.485 0.000 0.888 120 A N 4.032 126.774 122.820 -0.130 0.000 2.310 120 A HA 0.516 4.835 4.320 -0.001 0.000 0.299 120 A C -0.095 177.393 177.584 -0.160 0.000 1.147 120 A CA -0.330 51.673 52.037 -0.057 0.000 0.818 120 A CB 0.544 19.534 19.000 -0.017 0.000 1.096 120 A HN 0.606 nan 8.150 nan 0.000 0.495 121 Q N 0.416 120.012 119.800 -0.340 0.000 2.456 121 Q HA 0.503 4.843 4.340 -0.001 0.000 0.284 121 Q C -0.957 174.781 176.000 -0.438 0.000 1.061 121 Q CA -0.833 54.750 55.803 -0.367 0.000 0.799 121 Q CB 2.721 31.257 28.738 -0.337 0.000 1.445 121 Q HN 0.736 nan 8.270 nan 0.000 0.411 122 R N 1.668 122.045 120.500 -0.204 0.000 2.310 122 R HA 0.513 4.853 4.340 -0.001 0.000 0.324 122 R C -1.718 174.581 176.300 -0.002 0.000 0.955 122 R CA -0.614 55.426 56.100 -0.101 0.000 0.830 122 R CB 0.802 31.075 30.300 -0.045 0.000 1.154 122 R HN 0.528 nan 8.270 nan 0.000 0.458 123 L N 2.788 124.072 121.223 0.103 0.000 2.362 123 L HA 0.442 4.782 4.340 -0.001 0.000 0.275 123 L C -1.025 175.994 176.870 0.248 0.000 0.998 123 L CA -0.043 54.924 54.840 0.212 0.000 0.820 123 L CB 2.317 44.609 42.059 0.388 0.000 1.270 123 L HN 0.498 nan 8.230 nan 0.000 0.415 124 S N 5.274 121.088 115.700 0.191 0.000 2.480 124 S HA 0.760 5.230 4.470 -0.001 0.000 0.286 124 S C -0.732 174.015 174.600 0.245 0.000 1.180 124 S CA -0.321 57.982 58.200 0.172 0.000 1.075 124 S CB 0.409 63.650 63.200 0.068 0.000 0.996 124 S HN 0.499 nan 8.310 nan 0.000 0.487 125 F N -0.315 119.639 119.950 0.006 0.000 2.685 125 F HA 0.640 5.167 4.527 -0.001 0.000 0.315 125 F C -0.776 175.021 175.800 -0.004 0.000 1.126 125 F CA -1.632 56.362 58.000 -0.010 0.000 0.950 125 F CB 1.043 40.027 39.000 -0.026 0.000 1.360 125 F HN 0.257 nan 8.300 nan 0.000 0.469 126 M N 3.069 122.596 119.600 -0.122 0.000 2.364 126 M HA 0.305 4.784 4.480 -0.001 0.000 0.342 126 M C -0.894 175.237 176.300 -0.281 0.000 1.601 126 M CA 0.231 55.442 55.300 -0.148 0.000 1.156 126 M CB 0.081 32.691 32.600 0.016 0.000 1.912 126 M HN 0.704 nan 8.290 nan 0.000 0.460 127 c N 4.189 122.586 118.600 -0.338 0.000 2.871 127 c HA 0.289 4.858 4.570 -0.001 0.000 0.378 127 c C -1.069 172.935 174.090 -0.144 0.000 1.052 127 c CA -1.013 55.152 56.329 -0.273 0.000 1.250 127 c CB 1.486 43.663 42.510 -0.555 0.000 1.689 127 c HN 0.840 nan 8.230 nan 0.000 0.506 128 D N 6.799 127.160 120.400 -0.065 0.000 2.393 128 D HA 0.311 4.950 4.640 -0.001 0.000 0.232 128 D C -1.283 174.993 176.300 -0.039 0.000 1.192 128 D CA -1.573 52.400 54.000 -0.045 0.000 0.882 128 D CB 1.491 42.272 40.800 -0.031 0.000 1.038 128 D HN 0.563 nan 8.370 nan 0.000 0.499 129 P HA 0.013 nan 4.420 nan 0.000 0.253 129 P C 0.028 177.273 177.300 -0.091 0.000 1.281 129 P CA -0.157 62.916 63.100 -0.046 0.000 0.792 129 P CB -0.203 31.507 31.700 0.016 0.000 1.193 130 T N 0.838 115.351 114.554 -0.067 0.000 2.905 130 T HA 0.267 4.617 4.350 -0.001 0.000 0.299 130 T C 1.530 176.174 174.700 -0.093 0.000 1.024 130 T CA 1.634 63.697 62.100 -0.062 0.000 1.151 130 T CB -0.198 68.644 68.868 -0.044 0.000 0.987 130 T HN 0.397 nan 8.240 nan 0.000 0.535 131 G N 2.120 110.872 108.800 -0.080 0.000 2.194 131 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.236 131 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.236 131 G C 1.055 175.879 174.900 -0.127 0.000 0.987 131 G CA 0.165 45.208 45.100 -0.096 0.000 0.635 131 G HN 0.695 nan 8.290 nan 0.000 0.520 132 V N 1.926 121.754 119.914 -0.143 0.000 2.913 132 V HA 0.039 4.159 4.120 -0.001 0.000 0.260 132 V C 1.854 177.933 176.094 -0.025 0.000 1.098 132 V CA 2.576 64.782 62.300 -0.157 0.000 1.121 132 V CB -0.159 31.584 31.823 -0.134 0.000 0.714 132 V HN 0.641 nan 8.190 nan 0.000 0.487 133 D N -0.187 120.206 120.400 -0.011 0.000 2.460 133 D HA 0.138 4.777 4.640 -0.001 0.000 0.229 133 D C 0.479 176.774 176.300 -0.008 0.000 1.170 133 D CA 0.560 54.564 54.000 0.008 0.000 0.827 133 D CB -0.040 40.769 40.800 0.015 0.000 0.973 133 D HN 0.562 nan 8.370 nan 0.000 0.496 134 S N -1.893 113.793 115.700 -0.023 0.000 2.704 134 S HA 0.369 4.839 4.470 -0.001 0.000 0.296 134 S C 0.828 175.414 174.600 -0.024 0.000 1.138 134 S CA -0.796 57.390 58.200 -0.023 0.000 0.875 134 S CB 2.321 65.502 63.200 -0.031 0.000 1.151 134 S HN -0.102 nan 8.310 nan 0.000 0.500 135 E N 0.415 120.604 120.200 -0.019 0.000 2.085 135 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 135 E C 1.388 177.973 176.600 -0.025 0.000 0.994 135 E CA 1.758 58.148 56.400 -0.016 0.000 0.801 135 E CB -0.132 29.561 29.700 -0.012 0.000 0.743 135 E HN 0.760 nan 8.360 nan 0.000 0.453 136 E N -0.466 119.713 120.200 -0.034 0.000 2.208 136 E HA 0.057 4.406 4.350 -0.001 0.000 0.193 136 E C 0.916 177.473 176.600 -0.071 0.000 0.988 136 E CA 0.606 56.980 56.400 -0.043 0.000 0.828 136 E CB -0.053 29.622 29.700 -0.042 0.000 0.763 136 E HN 0.362 nan 8.360 nan 0.000 0.478 137 G N 0.281 109.023 108.800 -0.096 0.000 2.750 137 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.228 137 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.228 137 G C -0.237 174.505 174.900 -0.263 0.000 1.367 137 G CA -0.553 44.437 45.100 -0.184 0.000 0.871 137 G HN 0.585 nan 8.290 nan 0.000 0.560 138 A N -1.272 121.247 122.820 -0.502 0.000 2.330 138 A HA 0.942 5.262 4.320 -0.001 0.000 0.329 138 A C 0.145 177.513 177.584 -0.360 0.000 1.135 138 A CA 0.541 52.294 52.037 -0.473 0.000 0.817 138 A CB 1.881 20.474 19.000 -0.678 0.000 1.269 138 A HN 1.550 nan 8.150 nan 0.000 0.469 139 T N 0.515 114.993 114.554 -0.127 0.000 2.824 139 T HA 0.557 4.907 4.350 -0.001 0.000 0.282 139 T C -0.825 173.953 174.700 0.131 0.000 0.993 139 T CA -0.137 61.982 62.100 0.032 0.000 0.967 139 T CB 0.687 69.565 68.868 0.016 0.000 0.960 139 T HN 0.762 nan 8.240 nan 0.000 0.441 140 c N 2.067 120.834 118.600 0.279 0.000 3.044 140 c HA 1.022 5.592 4.570 -0.001 0.000 0.315 140 c C -0.451 173.794 174.090 0.258 0.000 1.320 140 c CA -0.546 55.961 56.329 0.295 0.000 1.582 140 c CB 1.540 44.306 42.510 0.427 0.000 2.039 140 c HN 1.047 nan 8.230 nan 0.000 0.466 141 A N 0.401 123.392 122.820 0.284 0.000 2.517 141 A HA 0.796 5.115 4.320 -0.001 0.000 0.297 141 A C -1.571 176.067 177.584 0.089 0.000 1.050 141 A CA -0.387 51.726 52.037 0.126 0.000 0.694 141 A CB 1.526 20.570 19.000 0.074 0.000 1.277 141 A HN 1.590 nan 8.150 nan 0.000 0.400 142 V N 2.375 122.210 119.914 -0.131 0.000 2.711 142 V HA 0.551 4.670 4.120 -0.001 0.000 0.304 142 V C -1.017 174.928 176.094 -0.248 0.000 1.097 142 V CA -0.721 61.430 62.300 -0.248 0.000 0.906 142 V CB 1.813 33.227 31.823 -0.680 0.000 1.015 142 V HN 0.890 nan 8.190 nan 0.000 0.427 143 K N 5.914 126.205 120.400 -0.181 0.000 2.276 143 K HA 0.553 4.873 4.320 -0.001 0.000 0.283 143 K C -1.301 175.197 176.600 -0.170 0.000 1.044 143 K CA 0.122 56.345 56.287 -0.106 0.000 0.944 143 K CB 1.028 33.453 32.500 -0.126 0.000 1.012 143 K HN 0.569 nan 8.250 nan 0.000 0.472 144 F N 0.620 120.626 119.950 0.093 0.000 2.508 144 F HA 0.636 5.162 4.527 -0.001 0.000 0.325 144 F C 0.787 176.746 175.800 0.266 0.000 1.090 144 F CA -0.260 57.884 58.000 0.239 0.000 0.945 144 F CB 2.475 41.636 39.000 0.269 0.000 1.156 144 F HN 0.650 nan 8.300 nan 0.000 0.463 145 G N 0.352 109.484 108.800 0.553 0.000 2.441 145 G HA2 0.339 4.298 3.960 -0.001 0.000 0.294 145 G HA3 0.339 4.298 3.960 -0.001 0.000 0.294 145 G C -1.577 173.636 174.900 0.523 0.000 1.393 145 G CA -0.917 44.456 45.100 0.455 0.000 0.796 145 G HN 0.585 nan 8.290 nan 0.000 0.494 146 S N -0.546 115.423 115.700 0.449 0.000 2.558 146 S HA 0.095 4.565 4.470 -0.001 0.000 0.288 146 S C 1.003 175.932 174.600 0.549 0.000 1.318 146 S CA 0.143 58.624 58.200 0.469 0.000 1.056 146 S CB 0.205 63.695 63.200 0.484 0.000 0.853 146 S HN 0.576 nan 8.310 nan 0.000 0.505 147 W N 4.528 125.945 121.300 0.195 0.000 2.494 147 W HA 0.014 4.673 4.660 -0.000 0.000 0.286 147 W C 1.258 177.825 176.519 0.080 0.000 1.218 147 W CA 1.324 58.694 57.345 0.041 0.000 1.313 147 W CB 0.053 29.438 29.460 -0.124 0.000 1.105 147 W HN 0.696 nan 8.180 nan 0.000 0.561 148 V N -2.849 117.201 119.914 0.227 0.000 3.477 148 V HA 0.265 4.385 4.120 -0.001 0.000 0.297 148 V C -0.816 175.311 176.094 0.054 0.000 1.433 148 V CA -0.152 62.173 62.300 0.041 0.000 1.052 148 V CB -0.920 30.835 31.823 -0.113 0.000 0.895 148 V HN -0.032 nan 8.190 nan 0.000 0.438 149 Y N 2.341 122.833 120.300 0.319 0.000 2.331 149 Y HA 0.708 5.257 4.550 -0.001 0.000 0.338 149 Y C 1.012 176.811 175.900 -0.167 0.000 0.976 149 Y CA -0.366 57.804 58.100 0.118 0.000 1.137 149 Y CB 1.670 40.208 38.460 0.130 0.000 1.172 149 Y HN 0.310 nan 8.280 nan 0.000 0.478 150 S N 1.317 116.733 115.700 -0.473 0.000 2.626 150 S HA 0.252 4.722 4.470 -0.001 0.000 0.257 150 S C 1.485 175.760 174.600 -0.541 0.000 1.288 150 S CA -0.067 57.369 58.200 -1.274 0.000 0.980 150 S CB 0.920 63.483 63.200 -1.062 0.000 0.975 150 S HN 0.905 nan 8.310 nan 0.000 0.577 151 G N -0.345 108.112 108.800 -0.571 0.000 2.744 151 G HA2 0.080 4.040 3.960 -0.001 0.000 0.211 151 G HA3 0.080 4.040 3.960 -0.001 0.000 0.211 151 G C 0.611 175.490 174.900 -0.036 0.000 1.143 151 G CA 0.005 44.961 45.100 -0.241 0.000 0.788 151 G HN 0.620 nan 8.290 nan 0.000 0.534 152 F N 0.923 120.802 119.950 -0.119 0.000 2.502 152 F HA 0.204 4.731 4.527 -0.001 0.000 0.298 152 F C 2.243 178.009 175.800 -0.056 0.000 1.111 152 F CA 0.100 58.058 58.000 -0.070 0.000 1.445 152 F CB -0.165 38.802 39.000 -0.055 0.000 1.081 152 F HN 0.281 nan 8.300 nan 0.000 0.558 153 E N -0.558 119.686 120.200 0.073 0.000 2.332 153 E HA 0.281 4.631 4.350 -0.001 0.000 0.202 153 E C 0.249 176.818 176.600 -0.051 0.000 0.877 153 E CA 0.276 56.690 56.400 0.024 0.000 0.979 153 E CB 0.913 30.667 29.700 0.090 0.000 0.969 153 E HN 0.141 nan 8.360 nan 0.000 0.495 154 I N 1.640 122.202 120.570 -0.014 0.000 2.478 154 I HA 0.228 4.398 4.170 -0.001 0.000 0.287 154 I C -1.216 174.923 176.117 0.037 0.000 1.042 154 I CA -0.757 60.546 61.300 0.006 0.000 1.067 154 I CB 2.031 40.063 38.000 0.054 0.000 1.233 154 I HN -0.073 nan 8.210 nan 0.000 0.431 155 D N 6.188 126.617 120.400 0.048 0.000 2.193 155 D HA 0.589 5.228 4.640 -0.001 0.000 0.249 155 D C -0.975 175.373 176.300 0.080 0.000 1.034 155 D CA -0.202 53.833 54.000 0.058 0.000 0.902 155 D CB 1.332 42.165 40.800 0.054 0.000 1.182 155 D HN 0.287 nan 8.370 nan 0.000 0.436 156 L N 2.949 124.221 121.223 0.082 0.000 2.331 156 L HA 0.528 4.867 4.340 -0.001 0.000 0.275 156 L C -0.002 176.915 176.870 0.078 0.000 1.022 156 L CA -0.829 54.069 54.840 0.096 0.000 0.812 156 L CB 1.563 43.691 42.059 0.116 0.000 1.257 156 L HN 0.401 nan 8.230 nan 0.000 0.435 157 K N 1.018 121.465 120.400 0.078 0.000 2.482 157 K HA 0.712 5.032 4.320 -0.001 0.000 0.257 157 K C -1.196 175.440 176.600 0.060 0.000 0.969 157 K CA -0.482 55.843 56.287 0.062 0.000 0.842 157 K CB 2.559 35.091 32.500 0.054 0.000 1.359 157 K HN 0.669 nan 8.250 nan 0.000 0.441 158 T N -1.196 113.388 114.554 0.050 0.000 2.924 158 T HA 0.314 4.664 4.350 -0.001 0.000 0.291 158 T C 0.032 174.750 174.700 0.031 0.000 1.045 158 T CA -0.734 61.392 62.100 0.043 0.000 1.015 158 T CB 1.558 70.457 68.868 0.051 0.000 1.103 158 T HN 0.506 nan 8.240 nan 0.000 0.496 159 D N 0.408 120.821 120.400 0.022 0.000 2.240 159 D HA 0.131 4.770 4.640 -0.001 0.000 0.206 159 D C 0.884 177.195 176.300 0.017 0.000 0.963 159 D CA 1.046 55.056 54.000 0.017 0.000 0.863 159 D CB 0.542 41.348 40.800 0.011 0.000 0.973 159 D HN 0.684 nan 8.370 nan 0.000 0.501 160 T N -0.380 114.186 114.554 0.020 0.000 2.883 160 T HA 0.209 4.559 4.350 -0.001 0.000 0.296 160 T C -0.673 174.042 174.700 0.024 0.000 1.117 160 T CA -0.706 61.405 62.100 0.019 0.000 1.006 160 T CB 1.918 70.795 68.868 0.015 0.000 1.191 160 T HN -0.143 nan 8.240 nan 0.000 0.508 161 D N 1.101 121.513 120.400 0.020 0.000 2.339 161 D HA 0.071 4.711 4.640 -0.001 0.000 0.217 161 D C -0.041 176.268 176.300 0.014 0.000 1.050 161 D CA 0.078 54.089 54.000 0.020 0.000 0.856 161 D CB 0.250 41.059 40.800 0.015 0.000 0.922 161 D HN 0.307 nan 8.370 nan 0.000 0.518 162 Q N 0.997 120.805 119.800 0.013 0.000 2.314 162 Q HA 0.297 4.637 4.340 -0.001 0.000 0.259 162 Q C -0.127 175.879 176.000 0.010 0.000 0.951 162 Q CA -0.790 55.016 55.803 0.006 0.000 0.909 162 Q CB 2.405 31.146 28.738 0.004 0.000 1.236 162 Q HN 0.013 nan 8.270 nan 0.000 0.444 163 V N 2.494 122.409 119.914 0.002 0.000 2.694 163 V HA -0.095 4.024 4.120 -0.001 0.000 0.306 163 V C 0.668 176.763 176.094 0.001 0.000 1.054 163 V CA 0.124 62.428 62.300 0.007 0.000 1.161 163 V CB 0.404 32.211 31.823 -0.025 0.000 0.916 163 V HN 0.640 nan 8.190 nan 0.000 0.490 164 D N 3.888 124.289 120.400 0.002 0.000 2.348 164 D HA 0.180 4.819 4.640 -0.001 0.000 0.253 164 D C 0.349 176.653 176.300 0.006 0.000 1.161 164 D CA 0.187 54.187 54.000 -0.000 0.000 0.876 164 D CB 1.041 41.836 40.800 -0.009 0.000 1.160 164 D HN 0.477 nan 8.370 nan 0.000 0.459 165 L N 2.746 123.984 121.223 0.025 0.000 2.906 165 L HA 0.027 4.367 4.340 -0.001 0.000 0.255 165 L C 1.836 178.765 176.870 0.099 0.000 1.166 165 L CA -0.047 54.830 54.840 0.061 0.000 0.977 165 L CB 0.261 42.324 42.059 0.007 0.000 1.313 165 L HN 0.341 nan 8.230 nan 0.000 0.549 166 S N -2.285 113.458 115.700 0.071 0.000 2.607 166 S HA 0.006 4.476 4.470 -0.001 0.000 0.224 166 S C 1.323 175.982 174.600 0.098 0.000 0.969 166 S CA 0.312 58.559 58.200 0.078 0.000 0.927 166 S CB 0.053 63.288 63.200 0.059 0.000 0.772 166 S HN 0.226 nan 8.310 nan 0.000 0.533 167 S N 0.285 116.049 115.700 0.107 0.000 2.663 167 S HA 0.311 4.781 4.470 -0.001 0.000 0.243 167 S C -0.318 174.364 174.600 0.136 0.000 1.009 167 S CA -0.719 57.547 58.200 0.110 0.000 0.988 167 S CB -0.218 63.038 63.200 0.094 0.000 0.896 167 S HN 0.629 nan 8.310 nan 0.000 0.502 168 Y N 2.968 123.301 120.300 0.056 0.000 2.632 168 Y HA 0.080 4.630 4.550 -0.000 0.000 0.329 168 Y C 0.142 176.125 175.900 0.139 0.000 1.174 168 Y CA -0.837 57.312 58.100 0.081 0.000 1.469 168 Y CB -0.001 38.493 38.460 0.057 0.000 1.242 168 Y HN 0.314 nan 8.280 nan 0.000 0.540 169 Y N 6.436 126.389 120.300 -0.579 0.000 2.745 169 Y HA 0.134 4.683 4.550 -0.000 0.000 0.335 169 Y C 1.019 176.805 175.900 -0.190 0.000 1.212 169 Y CA -0.229 57.662 58.100 -0.348 0.000 1.535 169 Y CB 0.363 38.613 38.460 -0.351 0.000 1.220 169 Y HN 0.785 nan 8.280 nan 0.000 0.531 170 A N 3.600 126.263 122.820 -0.263 0.000 2.019 170 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 170 A C 1.690 179.022 177.584 -0.420 0.000 1.164 170 A CA 1.677 53.588 52.037 -0.210 0.000 0.644 170 A CB -0.325 18.624 19.000 -0.085 0.000 0.805 170 A HN 0.635 nan 8.150 nan 0.000 0.449 171 S N -0.220 114.865 115.700 -1.025 0.000 2.588 171 S HA 0.242 4.711 4.470 -0.001 0.000 0.245 171 S C 0.485 174.700 174.600 -0.641 0.000 1.021 171 S CA 0.036 57.815 58.200 -0.703 0.000 1.006 171 S CB -0.052 62.862 63.200 -0.477 0.000 0.830 171 S HN 0.522 nan 8.310 nan 0.000 0.468 172 S N 1.775 117.150 115.700 -0.542 0.000 2.569 172 S HA 0.075 4.545 4.470 -0.001 0.000 0.274 172 S C 1.428 176.010 174.600 -0.030 0.000 1.353 172 S CA -0.158 58.019 58.200 -0.039 0.000 1.023 172 S CB 0.430 63.683 63.200 0.088 0.000 0.876 172 S HN 0.183 nan 8.310 nan 0.000 0.540 173 K N 1.706 122.070 120.400 -0.061 0.000 2.280 173 K HA -0.022 4.297 4.320 -0.001 0.000 0.202 173 K C -0.271 175.994 176.600 -0.558 0.000 1.047 173 K CA 1.210 57.278 56.287 -0.364 0.000 0.942 173 K CB -0.364 31.793 32.500 -0.572 0.000 0.739 173 K HN 0.650 nan 8.250 nan 0.000 0.457 174 Y N 1.290 121.715 120.300 0.209 0.000 2.393 174 Y HA 0.203 4.753 4.550 -0.001 0.000 0.341 174 Y C 0.297 176.378 175.900 0.302 0.000 0.988 174 Y CA -1.432 56.833 58.100 0.276 0.000 1.078 174 Y CB 1.232 39.899 38.460 0.345 0.000 1.203 174 Y HN -0.016 nan 8.280 nan 0.000 0.453 175 E N 2.425 122.824 120.200 0.331 0.000 2.248 175 E HA 0.549 4.899 4.350 -0.001 0.000 0.272 175 E C -1.066 175.581 176.600 0.079 0.000 1.008 175 E CA -0.851 55.658 56.400 0.182 0.000 0.856 175 E CB 1.539 31.302 29.700 0.104 0.000 1.120 175 E HN 0.332 nan 8.360 nan 0.000 0.397 176 I N 3.364 123.829 120.570 -0.176 0.000 2.315 176 I HA 0.062 4.232 4.170 -0.001 0.000 0.291 176 I C 0.957 177.030 176.117 -0.073 0.000 1.006 176 I CA -0.356 60.830 61.300 -0.189 0.000 1.265 176 I CB 0.747 38.452 38.000 -0.492 0.000 1.387 176 I HN 0.764 nan 8.210 nan 0.000 0.475 177 L N 4.332 125.557 121.223 0.004 0.000 2.102 177 L HA 0.018 4.357 4.340 -0.001 0.000 0.202 177 L C 0.719 177.581 176.870 -0.013 0.000 1.076 177 L CA 0.824 55.664 54.840 0.000 0.000 0.761 177 L CB -0.241 41.828 42.059 0.016 0.000 0.921 177 L HN 0.779 nan 8.230 nan 0.000 0.444 178 S N -1.327 114.369 115.700 -0.006 0.000 2.537 178 S HA 0.771 5.241 4.470 -0.001 0.000 0.271 178 S C -0.982 173.608 174.600 -0.016 0.000 1.148 178 S CA -0.548 57.644 58.200 -0.015 0.000 0.868 178 S CB 2.384 65.581 63.200 -0.004 0.000 1.115 178 S HN 0.129 nan 8.310 nan 0.000 0.461 179 A N 1.716 124.517 122.820 -0.033 0.000 2.414 179 A HA 0.862 5.182 4.320 -0.001 0.000 0.286 179 A C -0.189 177.372 177.584 -0.038 0.000 1.073 179 A CA -0.396 51.614 52.037 -0.045 0.000 0.727 179 A CB 1.104 20.062 19.000 -0.069 0.000 1.215 179 A HN 1.662 nan 8.150 nan 0.000 0.430 180 T N -0.097 114.434 114.554 -0.039 0.000 2.916 180 T HA 0.774 5.124 4.350 -0.001 0.000 0.292 180 T C -0.785 173.890 174.700 -0.042 0.000 1.055 180 T CA -0.704 61.380 62.100 -0.027 0.000 1.009 180 T CB 1.672 70.532 68.868 -0.014 0.000 1.118 180 T HN 0.916 nan 8.240 nan 0.000 0.497 181 Q N 0.617 120.409 119.800 -0.012 0.000 2.292 181 Q HA 0.635 4.974 4.340 -0.001 0.000 0.270 181 Q C -1.545 174.472 176.000 0.027 0.000 1.024 181 Q CA -0.904 54.899 55.803 0.001 0.000 0.768 181 Q CB 1.940 30.716 28.738 0.064 0.000 1.250 181 Q HN 0.631 nan 8.270 nan 0.000 0.447 182 T N 1.869 116.438 114.554 0.025 0.000 2.879 182 T HA 0.370 4.719 4.350 -0.001 0.000 0.290 182 T C -0.706 174.016 174.700 0.036 0.000 0.993 182 T CA -0.744 61.372 62.100 0.026 0.000 0.975 182 T CB 1.648 70.523 68.868 0.012 0.000 0.981 182 T HN 0.607 nan 8.240 nan 0.000 0.439 183 R N 2.587 123.111 120.500 0.040 0.000 2.489 183 R HA 0.265 4.605 4.340 -0.001 0.000 0.287 183 R C -0.409 175.903 176.300 0.019 0.000 1.053 183 R CA 0.393 56.517 56.100 0.041 0.000 1.036 183 R CB 0.398 30.722 30.300 0.040 0.000 0.966 183 R HN 0.642 nan 8.270 nan 0.000 0.432 184 Q N 2.003 121.808 119.800 0.008 0.000 2.495 184 Q HA 0.457 4.796 4.340 -0.001 0.000 0.287 184 Q C -1.371 174.605 176.000 -0.041 0.000 1.078 184 Q CA -1.159 54.634 55.803 -0.018 0.000 0.793 184 Q CB 2.775 31.494 28.738 -0.032 0.000 1.459 184 Q HN 0.373 nan 8.270 nan 0.000 0.422 185 V N 0.784 120.659 119.914 -0.065 0.000 2.769 185 V HA 0.549 4.669 4.120 -0.001 0.000 0.312 185 V C -0.450 175.537 176.094 -0.178 0.000 1.058 185 V CA -0.633 61.596 62.300 -0.118 0.000 0.952 185 V CB 1.823 33.580 31.823 -0.110 0.000 1.019 185 V HN 0.639 nan 8.190 nan 0.000 0.445 186 Q N 0.567 120.187 119.800 -0.300 0.000 2.472 186 Q HA 0.469 4.808 4.340 -0.001 0.000 0.281 186 Q C -1.858 173.785 176.000 -0.594 0.000 0.997 186 Q CA -0.755 54.821 55.803 -0.380 0.000 0.828 186 Q CB 3.166 31.642 28.738 -0.436 0.000 1.443 186 Q HN 0.908 nan 8.270 nan 0.000 0.390 187 H N -0.236 118.570 119.070 -0.440 0.000 2.573 187 H HA 0.560 5.116 4.556 -0.001 0.000 0.351 187 H C -1.215 173.648 175.328 -0.774 0.000 1.163 187 H CA -0.179 55.608 56.048 -0.435 0.000 1.205 187 H CB 1.237 30.876 29.762 -0.205 0.000 1.605 187 H HN 0.385 nan 8.280 nan 0.000 0.525 188 Y N -0.680 119.611 120.300 -0.015 0.000 2.562 188 Y HA 0.133 4.682 4.550 -0.001 0.000 0.343 188 Y C 1.521 177.388 175.900 -0.056 0.000 1.025 188 Y CA -0.634 57.398 58.100 -0.113 0.000 1.082 188 Y CB 1.911 40.193 38.460 -0.296 0.000 1.264 188 Y HN 0.755 nan 8.280 nan 0.000 0.478 189 S N -0.784 114.987 115.700 0.118 0.000 2.400 189 S HA -0.254 4.215 4.470 -0.001 0.000 0.232 189 S C 1.930 176.558 174.600 0.046 0.000 1.025 189 S CA 1.449 59.682 58.200 0.054 0.000 0.993 189 S CB -1.242 61.978 63.200 0.035 0.000 0.808 189 S HN 0.933 nan 8.310 nan 0.000 0.478 190 C N 0.881 120.204 119.300 0.040 0.000 2.403 190 C HA 0.186 4.646 4.460 -0.001 0.000 0.277 190 C C 1.230 176.252 174.990 0.054 0.000 1.248 190 C CA -0.804 58.228 59.018 0.024 0.000 1.762 190 C CB -2.118 25.612 27.740 -0.018 0.000 2.014 190 C HN 0.664 nan 8.230 nan 0.000 0.486 191 C N 0.681 120.036 119.300 0.091 0.000 2.698 191 C HA 0.501 4.960 4.460 -0.001 0.000 0.309 191 C C -0.906 174.166 174.990 0.137 0.000 1.186 191 C CA -0.617 58.478 59.018 0.129 0.000 1.474 191 C CB 1.630 29.501 27.740 0.218 0.000 2.020 191 C HN 0.347 nan 8.230 nan 0.000 0.474 192 P HA -0.067 nan 4.420 nan 0.000 0.221 192 P C 0.210 177.607 177.300 0.162 0.000 1.150 192 P CA 1.360 64.529 63.100 0.116 0.000 0.800 192 P CB 0.211 31.969 31.700 0.096 0.000 0.787 193 E N 2.147 122.389 120.200 0.071 0.000 2.301 193 E HA 0.277 4.626 4.350 -0.001 0.000 0.275 193 E C -2.498 173.938 176.600 -0.274 0.000 1.030 193 E CA -2.715 53.563 56.400 -0.204 0.000 0.852 193 E CB 0.758 30.134 29.700 -0.541 0.000 1.060 193 E HN 0.154 nan 8.360 nan 0.000 0.401 194 P HA 0.183 nan 4.420 nan 0.000 0.276 194 P C -1.161 175.863 177.300 -0.461 0.000 1.252 194 P CA -0.273 62.452 63.100 -0.625 0.000 0.802 194 P CB 0.480 31.816 31.700 -0.608 0.000 1.035 195 Y N -0.393 119.646 120.300 -0.436 0.000 2.562 195 Y HA 0.423 4.972 4.550 -0.001 0.000 0.343 195 Y C 0.553 176.344 175.900 -0.182 0.000 1.025 195 Y CA -0.882 57.085 58.100 -0.222 0.000 1.082 195 Y CB 1.520 39.935 38.460 -0.076 0.000 1.264 195 Y HN 0.115 nan 8.280 nan 0.000 0.478 196 I N 1.980 122.593 120.570 0.071 0.000 2.493 196 I HA 0.365 4.535 4.170 -0.001 0.000 0.298 196 I C -0.790 175.377 176.117 0.082 0.000 0.998 196 I CA -0.796 60.528 61.300 0.041 0.000 1.137 196 I CB 1.319 39.344 38.000 0.041 0.000 1.310 196 I HN 0.743 nan 8.210 nan 0.000 0.445 197 D N 3.508 123.931 120.400 0.038 0.000 2.559 197 D HA 0.601 5.241 4.640 -0.001 0.000 0.250 197 D C -1.361 174.997 176.300 0.096 0.000 1.135 197 D CA -0.634 53.408 54.000 0.070 0.000 0.955 197 D CB 2.186 42.952 40.800 -0.057 0.000 1.442 197 D HN 0.128 nan 8.370 nan 0.000 0.471 198 V N 1.105 121.121 119.914 0.171 0.000 2.407 198 V HA 0.423 4.543 4.120 -0.001 0.000 0.291 198 V C -0.795 175.392 176.094 0.155 0.000 1.018 198 V CA -0.808 61.592 62.300 0.165 0.000 0.842 198 V CB 1.188 33.156 31.823 0.242 0.000 0.996 198 V HN 0.622 nan 8.190 nan 0.000 0.426 199 N N 4.204 122.941 118.700 0.061 0.000 2.414 199 N HA 0.346 5.086 4.740 -0.001 0.000 0.256 199 N C -0.863 174.622 175.510 -0.042 0.000 1.029 199 N CA -0.346 52.711 53.050 0.012 0.000 0.948 199 N CB 1.264 39.747 38.487 -0.007 0.000 1.102 199 N HN 0.543 nan 8.380 nan 0.000 0.496 200 L N 5.218 126.378 121.223 -0.105 0.000 2.261 200 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 200 L C -1.067 175.722 176.870 -0.136 0.000 1.059 200 L CA -0.374 54.332 54.840 -0.224 0.000 0.816 200 L CB 0.695 42.500 42.059 -0.425 0.000 1.191 200 L HN 0.272 nan 8.230 nan 0.000 0.431 201 V N 6.013 125.878 119.914 -0.081 0.000 2.398 201 V HA 0.586 4.705 4.120 -0.001 0.000 0.286 201 V C -0.413 175.678 176.094 -0.005 0.000 1.026 201 V CA -0.600 61.689 62.300 -0.018 0.000 0.868 201 V CB 1.842 33.667 31.823 0.003 0.000 0.982 201 V HN 0.568 nan 8.190 nan 0.000 0.443 202 V N 2.499 122.450 119.914 0.061 0.000 2.588 202 V HA 0.685 4.805 4.120 -0.001 0.000 0.304 202 V C -0.652 175.590 176.094 0.247 0.000 1.042 202 V CA -0.994 61.363 62.300 0.096 0.000 0.877 202 V CB 1.762 33.602 31.823 0.028 0.000 0.996 202 V HN 0.789 nan 8.190 nan 0.000 0.425 203 K N 5.015 125.536 120.400 0.202 0.000 2.274 203 K HA 0.807 5.127 4.320 -0.001 0.000 0.262 203 K C -1.146 175.624 176.600 0.284 0.000 0.961 203 K CA -0.276 56.130 56.287 0.199 0.000 0.833 203 K CB 1.977 34.514 32.500 0.062 0.000 1.102 203 K HN 0.855 nan 8.250 nan 0.000 0.436 204 F N -0.231 119.717 119.950 -0.003 0.000 2.686 204 F HA 0.641 5.168 4.527 -0.001 0.000 0.311 204 F C -1.240 174.599 175.800 0.064 0.000 1.128 204 F CA -1.349 56.663 58.000 0.020 0.000 0.946 204 F CB 1.426 40.439 39.000 0.021 0.000 1.336 204 F HN 0.493 nan 8.300 nan 0.000 0.457 205 R N 0.135 120.752 120.500 0.194 0.000 2.734 205 R HA 0.466 4.806 4.340 -0.001 0.000 0.271 205 R C -1.730 174.748 176.300 0.298 0.000 1.021 205 R CA -1.037 55.129 56.100 0.111 0.000 0.893 205 R CB 1.761 32.074 30.300 0.022 0.000 1.244 205 R HN 0.779 nan 8.270 nan 0.000 0.464 206 E N 1.766 122.099 120.200 0.222 0.000 2.452 206 E HA 0.019 4.369 4.350 -0.001 0.000 0.261 206 E C -0.388 176.234 176.600 0.037 0.000 0.987 206 E CA 0.066 56.519 56.400 0.087 0.000 0.926 206 E CB 0.740 30.458 29.700 0.031 0.000 0.934 206 E HN 0.196 nan 8.360 nan 0.000 0.452 207 R N 2.313 122.804 120.500 -0.015 0.000 2.543 207 R HA 0.187 4.526 4.340 -0.001 0.000 0.277 207 R C -0.063 176.228 176.300 -0.014 0.000 1.074 207 R CA 0.209 56.308 56.100 -0.001 0.000 1.076 207 R CB 0.571 30.864 30.300 -0.011 0.000 0.993 207 R HN 0.412 nan 8.270 nan 0.000 0.459 208 R N 0.000 120.497 120.500 -0.005 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 208 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535