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 3glg_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 I N 5.072 125.616 120.570 -0.044 0.000 2.573 2 I HA 0.076 4.248 4.170 0.003 0.000 0.295 2 I C 0.448 176.572 176.117 0.012 0.000 1.141 2 I CA 0.298 61.590 61.300 -0.014 0.000 1.364 2 I CB -0.061 37.937 38.000 -0.005 0.000 1.447 2 I HN 0.614 nan 8.210 nan 0.000 0.571 3 R N 6.353 126.863 120.500 0.015 0.000 2.490 3 R HA 0.620 4.962 4.340 0.003 0.000 0.280 3 R C -0.715 175.605 176.300 0.033 0.000 1.077 3 R CA -0.218 55.908 56.100 0.043 0.000 1.065 3 R CB 0.883 31.210 30.300 0.046 0.000 1.003 3 R HN 0.525 nan 8.270 nan 0.000 0.470 4 L N 2.246 123.524 121.223 0.092 0.000 2.424 4 L HA 0.434 4.776 4.340 0.003 0.000 0.258 4 L C -1.228 175.814 176.870 0.287 0.000 0.995 4 L CA -1.110 53.794 54.840 0.106 0.000 0.821 4 L CB 1.695 43.822 42.059 0.114 0.000 1.383 4 L HN 0.407 nan 8.230 nan 0.000 0.410 5 Y N 1.513 121.856 120.300 0.071 0.000 2.323 5 Y HA 0.288 4.840 4.550 0.003 0.000 0.331 5 Y C -1.604 174.349 175.900 0.090 0.000 1.092 5 Y CA -2.812 55.340 58.100 0.087 0.000 1.150 5 Y CB 0.946 39.463 38.460 0.096 0.000 1.200 5 Y HN 0.368 nan 8.280 nan 0.000 0.472 6 P HA -0.214 nan 4.420 nan 0.000 0.217 6 P C 0.980 178.361 177.300 0.135 0.000 1.148 6 P CA 2.106 65.303 63.100 0.162 0.000 0.834 6 P CB 0.298 32.092 31.700 0.157 0.000 0.783 7 E N 0.139 120.432 120.200 0.154 0.000 2.085 7 E HA -0.245 4.106 4.350 0.003 0.000 0.194 7 E C 2.012 178.654 176.600 0.069 0.000 0.994 7 E CA 1.040 57.490 56.400 0.083 0.000 0.801 7 E CB -0.996 28.739 29.700 0.059 0.000 0.743 7 E HN 0.371 nan 8.360 nan 0.000 0.453 8 Q N 0.479 120.339 119.800 0.100 0.000 2.224 8 Q HA -0.104 4.238 4.340 0.003 0.000 0.203 8 Q C 2.241 178.275 176.000 0.056 0.000 0.970 8 Q CA 0.723 56.566 55.803 0.067 0.000 0.865 8 Q CB -0.146 28.628 28.738 0.061 0.000 0.922 8 Q HN 0.188 nan 8.270 nan 0.000 0.445 9 L N 0.961 122.225 121.223 0.069 0.000 2.021 9 L HA -0.277 4.064 4.340 0.003 0.000 0.215 9 L C 2.023 178.904 176.870 0.019 0.000 1.074 9 L CA 1.805 56.675 54.840 0.050 0.000 0.760 9 L CB -0.234 41.850 42.059 0.042 0.000 0.889 9 L HN 0.090 nan 8.230 nan 0.000 0.433 10 R N -0.097 120.410 120.500 0.011 0.000 2.117 10 R HA -0.131 4.210 4.340 0.003 0.000 0.243 10 R C 2.192 178.493 176.300 0.003 0.000 1.143 10 R CA 1.500 57.597 56.100 -0.005 0.000 0.968 10 R CB -1.592 28.704 30.300 -0.006 0.000 0.863 10 R HN 0.583 nan 8.270 nan 0.000 0.444 11 A N 0.394 123.222 122.820 0.013 0.000 1.897 11 A HA -0.133 4.189 4.320 0.003 0.000 0.215 11 A C 2.046 179.646 177.584 0.027 0.000 1.181 11 A CA 1.189 53.236 52.037 0.017 0.000 0.620 11 A CB -0.250 18.759 19.000 0.016 0.000 0.821 11 A HN 0.259 nan 8.150 nan 0.000 0.443 12 Q N -0.453 119.370 119.800 0.039 0.000 2.444 12 Q HA 0.227 4.568 4.340 0.003 0.000 0.206 12 Q C 1.266 177.319 176.000 0.089 0.000 0.948 12 Q CA 0.466 56.305 55.803 0.059 0.000 0.946 12 Q CB -0.254 28.523 28.738 0.065 0.000 1.027 12 Q HN 0.652 nan 8.270 nan 0.000 0.513 13 L N -0.890 120.368 121.223 0.058 0.000 2.513 13 L HA 0.159 4.501 4.340 0.003 0.000 0.222 13 L C 1.204 178.100 176.870 0.043 0.000 1.096 13 L CA 0.096 54.965 54.840 0.048 0.000 0.857 13 L CB -0.035 41.981 42.059 -0.072 0.000 1.026 13 L HN 0.179 nan 8.230 nan 0.000 0.469 14 N N -0.173 118.547 118.700 0.033 0.000 2.251 14 N HA -0.098 4.644 4.740 0.003 0.000 0.181 14 N C 1.674 177.209 175.510 0.041 0.000 1.019 14 N CA 0.647 53.716 53.050 0.031 0.000 0.862 14 N CB 0.160 38.659 38.487 0.020 0.000 0.992 14 N HN 0.119 nan 8.380 nan 0.000 0.429 15 E N 0.287 120.512 120.200 0.042 0.000 1.983 15 E HA -0.049 4.303 4.350 0.003 0.000 0.208 15 E C 0.726 177.357 176.600 0.052 0.000 1.006 15 E CA 1.060 57.484 56.400 0.041 0.000 0.872 15 E CB -0.852 28.870 29.700 0.037 0.000 0.806 15 E HN 0.275 nan 8.360 nan 0.000 0.510 16 G N 0.017 108.856 108.800 0.065 0.000 2.590 16 G HA2 0.496 4.458 3.960 0.003 0.000 0.310 16 G HA3 0.496 4.458 3.960 0.003 0.000 0.310 16 G C -0.808 174.164 174.900 0.120 0.000 1.347 16 G CA -0.661 44.484 45.100 0.075 0.000 0.963 16 G HN -0.028 nan 8.290 nan 0.000 0.494 17 L N 1.100 122.410 121.223 0.144 0.000 2.473 17 L HA 0.458 4.799 4.340 0.003 0.000 0.268 17 L C 1.055 177.991 176.870 0.110 0.000 1.215 17 L CA 0.441 55.417 54.840 0.226 0.000 0.823 17 L CB 0.555 42.748 42.059 0.224 0.000 1.099 17 L HN 0.466 nan 8.230 nan 0.000 0.483 18 R N 0.354 120.843 120.500 -0.019 0.000 2.771 18 R HA 0.510 4.852 4.340 0.003 0.000 0.274 18 R C 0.426 176.567 176.300 -0.265 0.000 0.987 18 R CA -0.424 55.558 56.100 -0.197 0.000 0.908 18 R CB 1.591 31.720 30.300 -0.285 0.000 1.213 18 R HN 0.690 nan 8.270 nan 0.000 0.468 19 A N 0.984 123.709 122.820 -0.158 0.000 2.131 19 A HA 0.060 4.382 4.320 0.003 0.000 0.220 19 A C 0.581 178.082 177.584 -0.137 0.000 1.158 19 A CA 1.768 53.748 52.037 -0.097 0.000 0.665 19 A CB -0.027 18.932 19.000 -0.068 0.000 0.795 19 A HN 0.572 nan 8.150 nan 0.000 0.460 20 A N -1.225 121.433 122.820 -0.270 0.000 2.381 20 A HA 0.634 4.956 4.320 0.003 0.000 0.299 20 A C -1.485 175.869 177.584 -0.384 0.000 1.049 20 A CA -0.396 51.512 52.037 -0.215 0.000 0.715 20 A CB 0.691 19.612 19.000 -0.131 0.000 1.222 20 A HN 0.212 nan 8.150 nan 0.000 0.428 21 Y N 2.403 122.709 120.300 0.010 0.000 2.464 21 Y HA 0.420 4.972 4.550 0.003 0.000 0.326 21 Y C -0.164 175.764 175.900 0.047 0.000 0.969 21 Y CA -0.494 57.617 58.100 0.019 0.000 1.270 21 Y CB 1.561 40.025 38.460 0.007 0.000 1.103 21 Y HN 0.560 nan 8.280 nan 0.000 0.491 22 L N 5.657 126.991 121.223 0.184 0.000 2.282 22 L HA 0.323 4.665 4.340 0.003 0.000 0.287 22 L C -0.505 176.473 176.870 0.180 0.000 1.075 22 L CA -0.181 54.769 54.840 0.184 0.000 0.839 22 L CB 0.388 42.563 42.059 0.195 0.000 1.219 22 L HN 0.496 nan 8.230 nan 0.000 0.434 23 L N 6.069 127.387 121.223 0.158 0.000 2.288 23 L HA 0.419 4.761 4.340 0.003 0.000 0.283 23 L C -0.449 176.488 176.870 0.110 0.000 1.072 23 L CA -0.067 54.847 54.840 0.124 0.000 0.862 23 L CB 0.411 42.529 42.059 0.098 0.000 1.245 23 L HN 0.487 nan 8.230 nan 0.000 0.432 24 L N 3.224 124.513 121.223 0.110 0.000 2.341 24 L HA 0.933 5.275 4.340 0.003 0.000 0.278 24 L C 0.412 177.321 176.870 0.064 0.000 1.005 24 L CA -0.476 54.420 54.840 0.092 0.000 0.818 24 L CB 1.876 43.999 42.059 0.107 0.000 1.259 24 L HN 0.672 nan 8.230 nan 0.000 0.418 25 G N 2.156 110.982 108.800 0.044 0.000 2.345 25 G HA2 0.006 3.967 3.960 0.003 0.000 0.285 25 G HA3 0.006 3.967 3.960 0.003 0.000 0.285 25 G C -0.613 174.291 174.900 0.007 0.000 1.297 25 G CA 0.075 45.187 45.100 0.020 0.000 0.875 25 G HN 0.641 nan 8.290 nan 0.000 0.506 26 N N -1.013 117.678 118.700 -0.014 0.000 2.360 26 N HA 0.133 4.875 4.740 0.003 0.000 0.211 26 N C 0.011 175.491 175.510 -0.049 0.000 1.147 26 N CA 0.626 53.662 53.050 -0.023 0.000 0.866 26 N CB 0.560 39.037 38.487 -0.017 0.000 1.206 26 N HN 0.491 nan 8.380 nan 0.000 0.478 27 D N 1.570 121.930 120.400 -0.067 0.000 2.343 27 D HA 0.139 4.781 4.640 0.003 0.000 0.255 27 D C -1.574 174.682 176.300 -0.073 0.000 1.187 27 D CA -1.625 52.317 54.000 -0.097 0.000 0.875 27 D CB 1.892 42.609 40.800 -0.139 0.000 1.136 27 D HN 0.026 nan 8.370 nan 0.000 0.469 28 P HA -0.094 nan 4.420 nan 0.000 0.220 28 P C 1.410 178.686 177.300 -0.039 0.000 1.148 28 P CA 0.411 63.475 63.100 -0.059 0.000 0.803 28 P CB 0.267 31.920 31.700 -0.077 0.000 0.782 29 L N -1.421 119.777 121.223 -0.042 0.000 2.127 29 L HA 0.043 4.385 4.340 0.003 0.000 0.203 29 L C 2.096 178.978 176.870 0.021 0.000 1.080 29 L CA 1.433 56.269 54.840 -0.008 0.000 0.768 29 L CB -1.103 40.958 42.059 0.003 0.000 0.924 29 L HN -0.202 nan 8.230 nan 0.000 0.444 30 L N -0.867 120.363 121.223 0.013 0.000 2.141 30 L HA -0.186 4.155 4.340 0.003 0.000 0.209 30 L C 2.504 179.393 176.870 0.032 0.000 1.094 30 L CA 1.132 55.997 54.840 0.042 0.000 0.763 30 L CB -0.700 41.369 42.059 0.017 0.000 0.908 30 L HN 0.340 nan 8.230 nan 0.000 0.437 31 L N -0.770 120.461 121.223 0.014 0.000 1.961 31 L HA -0.210 4.131 4.340 0.003 0.000 0.210 31 L C 2.932 179.810 176.870 0.014 0.000 1.072 31 L CA 1.231 56.081 54.840 0.018 0.000 0.749 31 L CB -0.674 41.392 42.059 0.011 0.000 0.889 31 L HN 0.283 nan 8.230 nan 0.000 0.432 32 Q N 0.112 119.915 119.800 0.006 0.000 2.096 32 Q HA -0.286 4.055 4.340 0.003 0.000 0.208 32 Q C 2.073 178.074 176.000 0.001 0.000 0.993 32 Q CA 1.858 57.662 55.803 0.001 0.000 0.862 32 Q CB -0.415 28.320 28.738 -0.005 0.000 0.915 32 Q HN 0.583 nan 8.270 nan 0.000 0.416 33 E N 0.079 120.287 120.200 0.013 0.000 2.077 33 E HA -0.107 4.245 4.350 0.003 0.000 0.193 33 E C 2.195 178.798 176.600 0.004 0.000 0.989 33 E CA 1.096 57.505 56.400 0.014 0.000 0.800 33 E CB 0.124 29.848 29.700 0.040 0.000 0.746 33 E HN 0.213 nan 8.360 nan 0.000 0.452 34 S N 0.752 116.459 115.700 0.012 0.000 2.345 34 S HA -0.208 4.263 4.470 0.003 0.000 0.219 34 S C 1.954 176.535 174.600 -0.031 0.000 1.031 34 S CA 1.046 59.245 58.200 -0.002 0.000 0.984 34 S CB -0.278 62.937 63.200 0.025 0.000 0.874 34 S HN 0.260 nan 8.310 nan 0.000 0.451 35 Q N 1.123 120.915 119.800 -0.014 0.000 2.065 35 Q HA -0.273 4.068 4.340 0.003 0.000 0.213 35 Q C 1.218 177.192 176.000 -0.043 0.000 1.012 35 Q CA 2.256 58.047 55.803 -0.019 0.000 0.876 35 Q CB -0.255 28.483 28.738 -0.000 0.000 0.954 35 Q HN 0.383 nan 8.270 nan 0.000 0.413 36 D N -0.481 119.896 120.400 -0.038 0.000 2.178 36 D HA -0.091 4.551 4.640 0.003 0.000 0.202 36 D C 1.662 177.925 176.300 -0.061 0.000 0.974 36 D CA 1.227 55.199 54.000 -0.047 0.000 0.841 36 D CB -0.351 40.427 40.800 -0.036 0.000 0.953 36 D HN 0.451 nan 8.370 nan 0.000 0.478 37 A N 0.412 123.193 122.820 -0.064 0.000 1.972 37 A HA -0.113 4.208 4.320 0.003 0.000 0.219 37 A C 2.398 179.907 177.584 -0.126 0.000 1.169 37 A CA 1.090 53.080 52.037 -0.078 0.000 0.635 37 A CB -0.426 18.533 19.000 -0.067 0.000 0.810 37 A HN 0.162 nan 8.150 nan 0.000 0.446 38 V N -0.491 119.323 119.914 -0.167 0.000 2.379 38 V HA -0.127 3.995 4.120 0.003 0.000 0.243 38 V C 2.563 178.557 176.094 -0.167 0.000 1.035 38 V CA 1.494 63.641 62.300 -0.255 0.000 1.035 38 V CB -0.747 30.857 31.823 -0.365 0.000 0.673 38 V HN 0.448 nan 8.190 nan 0.000 0.457 39 R N 0.031 120.471 120.500 -0.101 0.000 2.091 39 R HA -0.225 4.117 4.340 0.003 0.000 0.238 39 R C 2.382 178.653 176.300 -0.049 0.000 1.136 39 R CA 1.825 57.894 56.100 -0.052 0.000 0.959 39 R CB -0.513 29.742 30.300 -0.076 0.000 0.856 39 R HN 0.599 nan 8.270 nan 0.000 0.437 40 Q N 0.609 120.372 119.800 -0.063 0.000 2.061 40 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 40 Q C 1.866 177.856 176.000 -0.017 0.000 0.984 40 Q CA 1.692 57.471 55.803 -0.040 0.000 0.846 40 Q CB 0.065 28.777 28.738 -0.042 0.000 0.902 40 Q HN 0.168 nan 8.270 nan 0.000 0.421 41 V N 0.727 120.615 119.914 -0.043 0.000 3.217 41 V HA -0.096 4.025 4.120 0.003 0.000 0.264 41 V C 2.004 178.096 176.094 -0.004 0.000 1.135 41 V CA 1.122 63.409 62.300 -0.023 0.000 1.142 41 V CB -0.206 31.589 31.823 -0.047 0.000 0.754 41 V HN 0.435 nan 8.190 nan 0.000 0.484 42 A N 0.070 122.854 122.820 -0.060 0.000 1.878 42 A HA 0.106 4.427 4.320 0.003 0.000 0.213 42 A C 2.450 180.177 177.584 0.238 0.000 1.192 42 A CA 1.391 53.329 52.037 -0.165 0.000 0.619 42 A CB -0.748 17.915 19.000 -0.562 0.000 0.837 42 A HN 0.490 nan 8.150 nan 0.000 0.446 43 A N 0.420 123.392 122.820 0.254 0.000 1.881 43 A HA -0.048 4.274 4.320 0.003 0.000 0.219 43 A C 2.405 180.127 177.584 0.231 0.000 1.215 43 A CA 2.686 54.898 52.037 0.292 0.000 0.648 43 A CB -1.285 17.813 19.000 0.164 0.000 0.832 43 A HN 1.302 nan 8.150 nan 0.000 0.455 44 A N -1.736 121.177 122.820 0.154 0.000 2.259 44 A HA -0.041 4.281 4.320 0.003 0.000 0.212 44 A C 1.582 179.257 177.584 0.152 0.000 1.178 44 A CA 1.297 53.407 52.037 0.121 0.000 0.734 44 A CB -0.232 18.811 19.000 0.073 0.000 0.774 44 A HN 0.581 nan 8.150 nan 0.000 0.481 45 Q N -1.601 118.353 119.800 0.257 0.000 2.155 45 Q HA 0.281 4.622 4.340 0.003 0.000 0.220 45 Q C 0.870 176.994 176.000 0.207 0.000 0.819 45 Q CA 0.579 56.544 55.803 0.270 0.000 1.032 45 Q CB 0.666 29.631 28.738 0.378 0.000 1.151 45 Q HN 0.914 nan 8.270 nan 0.000 0.487 46 G N 0.915 109.820 108.800 0.176 0.000 2.184 46 G HA2 -0.221 3.741 3.960 0.003 0.000 0.206 46 G HA3 -0.221 3.741 3.960 0.003 0.000 0.206 46 G C -0.285 174.606 174.900 -0.015 0.000 0.995 46 G CA -0.670 44.447 45.100 0.027 0.000 0.651 46 G HN 0.242 nan 8.290 nan 0.000 0.511 47 F N 2.331 122.317 119.950 0.060 0.000 2.434 47 F HA 0.436 4.964 4.527 0.003 0.000 0.358 47 F C 1.610 177.462 175.800 0.087 0.000 1.136 47 F CA 0.196 58.211 58.000 0.025 0.000 1.157 47 F CB 0.877 39.865 39.000 -0.020 0.000 1.167 47 F HN 0.472 nan 8.300 nan 0.000 0.539 48 E N 1.393 121.689 120.200 0.161 0.000 2.038 48 E HA -0.006 4.346 4.350 0.003 0.000 0.190 48 E C -0.214 176.511 176.600 0.208 0.000 0.967 48 E CA 0.167 56.676 56.400 0.182 0.000 0.816 48 E CB -0.249 29.513 29.700 0.103 0.000 0.784 48 E HN 0.528 nan 8.360 nan 0.000 0.456 49 E N 1.468 121.724 120.200 0.093 0.000 2.265 49 E HA 0.090 4.442 4.350 0.003 0.000 0.272 49 E C -0.780 175.831 176.600 0.018 0.000 1.067 49 E CA 0.042 56.494 56.400 0.087 0.000 0.900 49 E CB 0.393 30.193 29.700 0.166 0.000 1.017 49 E HN 0.346 nan 8.360 nan 0.000 0.431 50 H N 2.813 121.901 119.070 0.030 0.000 2.539 50 H HA 0.262 4.820 4.556 0.003 0.000 0.332 50 H C -0.718 174.584 175.328 -0.043 0.000 1.031 50 H CA -0.745 55.355 56.048 0.088 0.000 1.206 50 H CB 0.995 30.790 29.762 0.056 0.000 1.446 50 H HN 0.507 nan 8.280 nan 0.000 0.496 51 H N 1.016 120.179 119.070 0.154 0.000 2.489 51 H HA 0.272 4.829 4.556 0.003 0.000 0.343 51 H C 0.317 175.731 175.328 0.143 0.000 1.086 51 H CA -0.587 55.541 56.048 0.134 0.000 1.198 51 H CB 1.545 31.377 29.762 0.116 0.000 1.490 51 H HN 0.616 nan 8.280 nan 0.000 0.504 52 T N -0.589 114.103 114.554 0.231 0.000 2.950 52 T HA 0.680 5.032 4.350 0.003 0.000 0.288 52 T C -0.687 174.172 174.700 0.265 0.000 1.035 52 T CA -0.911 61.311 62.100 0.202 0.000 1.028 52 T CB 1.338 70.275 68.868 0.116 0.000 1.109 52 T HN 0.516 nan 8.240 nan 0.000 0.514 53 F N 1.537 121.521 119.950 0.058 0.000 3.127 53 F HA 0.327 4.856 4.527 0.003 0.000 0.356 53 F C -0.388 175.427 175.800 0.025 0.000 1.208 53 F CA -0.681 57.344 58.000 0.041 0.000 1.250 53 F CB 1.185 40.209 39.000 0.042 0.000 1.581 53 F HN 0.893 nan 8.300 nan 0.000 0.691 54 S N 5.999 121.727 115.700 0.047 0.000 2.474 54 S HA 0.556 5.027 4.470 0.003 0.000 0.276 54 S C -0.228 174.458 174.600 0.142 0.000 1.227 54 S CA -0.558 57.687 58.200 0.075 0.000 1.050 54 S CB 0.645 63.838 63.200 -0.011 0.000 0.939 54 S HN 0.508 nan 8.310 nan 0.000 0.490 55 I N 3.592 124.286 120.570 0.207 0.000 2.269 55 I HA 0.227 4.399 4.170 0.003 0.000 0.293 55 I C -0.295 175.865 176.117 0.071 0.000 1.106 55 I CA -0.646 60.767 61.300 0.187 0.000 1.248 55 I CB -0.006 38.074 38.000 0.133 0.000 1.444 55 I HN 0.530 nan 8.210 nan 0.000 0.497 56 D N 7.818 128.241 120.400 0.039 0.000 2.383 56 D HA 0.170 4.811 4.640 0.003 0.000 0.248 56 D C -1.579 174.706 176.300 -0.025 0.000 1.170 56 D CA -1.949 52.050 54.000 -0.001 0.000 0.977 56 D CB 0.386 41.175 40.800 -0.019 0.000 1.120 56 D HN 0.196 nan 8.370 nan 0.000 0.481 57 P HA -0.042 nan 4.420 nan 0.000 0.236 57 P C 0.385 177.622 177.300 -0.105 0.000 1.172 57 P CA 0.723 63.772 63.100 -0.085 0.000 0.759 57 P CB 0.234 31.894 31.700 -0.067 0.000 0.843 58 N N -1.329 117.330 118.700 -0.068 0.000 2.171 58 N HA -0.065 4.677 4.740 0.003 0.000 0.184 58 N C 0.428 175.899 175.510 -0.064 0.000 1.021 58 N CA 0.923 53.935 53.050 -0.064 0.000 0.854 58 N CB -1.541 36.918 38.487 -0.047 0.000 0.994 58 N HN 0.007 nan 8.380 nan 0.000 0.426 59 T N 2.751 117.290 114.554 -0.025 0.000 2.656 59 T HA -0.074 4.278 4.350 0.003 0.000 0.263 59 T C 0.055 174.711 174.700 -0.074 0.000 1.017 59 T CA 0.482 62.607 62.100 0.041 0.000 1.216 59 T CB -0.280 68.701 68.868 0.189 0.000 0.989 59 T HN 0.113 nan 8.240 nan 0.000 0.507 60 D N 1.878 122.252 120.400 -0.043 0.000 2.312 60 D HA 0.081 4.722 4.640 0.003 0.000 0.244 60 D C 0.823 177.064 176.300 -0.098 0.000 1.328 60 D CA -0.120 53.817 54.000 -0.105 0.000 0.965 60 D CB 0.333 41.136 40.800 0.006 0.000 1.140 60 D HN 0.708 nan 8.370 nan 0.000 0.523 61 W N -0.264 121.062 121.300 0.043 0.000 3.180 61 W HA 0.117 4.779 4.660 0.003 0.000 0.254 61 W C 1.318 177.873 176.519 0.060 0.000 1.318 61 W CA -0.336 57.033 57.345 0.041 0.000 1.608 61 W CB -0.041 29.424 29.460 0.008 0.000 1.124 61 W HN 0.185 nan 8.180 nan 0.000 0.694 62 N N 0.108 118.945 118.700 0.229 0.000 2.388 62 N HA 0.066 4.807 4.740 0.003 0.000 0.176 62 N C 1.726 177.377 175.510 0.235 0.000 1.062 62 N CA 0.938 54.106 53.050 0.196 0.000 0.895 62 N CB -0.258 38.300 38.487 0.118 0.000 1.018 62 N HN 0.132 nan 8.380 nan 0.000 0.456 63 A N 1.247 124.198 122.820 0.218 0.000 1.975 63 A HA 0.103 4.425 4.320 0.003 0.000 0.215 63 A C 1.896 179.607 177.584 0.210 0.000 1.170 63 A CA 0.370 52.587 52.037 0.301 0.000 0.656 63 A CB -0.210 19.019 19.000 0.382 0.000 0.821 63 A HN 0.193 nan 8.150 nan 0.000 0.449 64 I N -1.631 119.019 120.570 0.133 0.000 3.578 64 I HA 0.109 4.281 4.170 0.003 0.000 0.295 64 I C 1.259 177.437 176.117 0.101 0.000 1.280 64 I CA 0.734 62.044 61.300 0.017 0.000 1.347 64 I CB -0.189 37.835 38.000 0.039 0.000 1.051 64 I HN 0.381 nan 8.210 nan 0.000 0.460 65 F N 0.924 120.900 119.950 0.043 0.000 2.727 65 F HA 0.074 4.602 4.527 0.003 0.000 0.302 65 F C 1.949 177.763 175.800 0.024 0.000 1.097 65 F CA 0.529 58.551 58.000 0.037 0.000 1.330 65 F CB 0.238 39.278 39.000 0.065 0.000 1.084 65 F HN 0.087 nan 8.300 nan 0.000 0.578 66 S N -0.938 114.829 115.700 0.112 0.000 2.539 66 S HA 0.228 4.700 4.470 0.003 0.000 0.221 66 S C 1.261 175.838 174.600 -0.038 0.000 0.987 66 S CA -0.163 58.069 58.200 0.053 0.000 0.929 66 S CB -0.225 63.072 63.200 0.161 0.000 0.832 66 S HN 0.398 nan 8.310 nan 0.000 0.492 67 L N -0.113 121.035 121.223 -0.125 0.000 2.349 67 L HA 0.197 4.539 4.340 0.003 0.000 0.200 67 L C 2.262 179.017 176.870 -0.192 0.000 1.064 67 L CA 0.265 54.984 54.840 -0.201 0.000 0.821 67 L CB -0.682 41.169 42.059 -0.347 0.000 1.027 67 L HN 0.325 nan 8.230 nan 0.000 0.476 68 C N 0.277 119.455 119.300 -0.202 0.000 2.413 68 C HA -0.189 4.273 4.460 0.003 0.000 0.277 68 C C 2.841 177.702 174.990 -0.215 0.000 1.265 68 C CA 1.363 60.261 59.018 -0.201 0.000 1.752 68 C CB -0.587 27.022 27.740 -0.219 0.000 1.998 68 C HN 0.568 nan 8.230 nan 0.000 0.489 69 Q N 1.678 121.309 119.800 -0.282 0.000 2.224 69 Q HA 0.033 4.375 4.340 0.003 0.000 0.203 69 Q C 1.840 177.755 176.000 -0.142 0.000 0.970 69 Q CA 1.853 57.518 55.803 -0.231 0.000 0.865 69 Q CB -0.468 28.109 28.738 -0.268 0.000 0.922 69 Q HN 0.554 nan 8.270 nan 0.000 0.445 70 A N 1.018 123.751 122.820 -0.144 0.000 2.259 70 A HA 0.067 4.389 4.320 0.003 0.000 0.212 70 A C 0.785 178.286 177.584 -0.138 0.000 1.178 70 A CA 0.945 52.890 52.037 -0.154 0.000 0.734 70 A CB -0.905 17.977 19.000 -0.196 0.000 0.774 70 A HN 0.616 nan 8.150 nan 0.000 0.481 71 M N -1.880 117.674 119.600 -0.076 0.000 1.996 71 M HA 0.619 5.101 4.480 0.003 0.000 0.268 71 M C -0.941 175.404 176.300 0.075 0.000 0.888 71 M CA -0.184 55.129 55.300 0.023 0.000 0.939 71 M CB 1.369 34.002 32.600 0.056 0.000 1.736 71 M HN -0.081 nan 8.290 nan 0.000 0.407 72 S N 3.206 118.905 115.700 -0.002 0.000 2.536 72 S HA 0.844 5.315 4.470 0.003 0.000 0.287 72 S C -1.059 173.474 174.600 -0.113 0.000 1.101 72 S CA -0.571 57.597 58.200 -0.054 0.000 0.950 72 S CB 1.498 64.661 63.200 -0.063 0.000 1.056 72 S HN 0.701 nan 8.310 nan 0.000 0.481 73 L N 4.291 125.422 121.223 -0.153 0.000 2.325 73 L HA 0.599 4.940 4.340 0.003 0.000 0.279 73 L C -0.306 176.552 176.870 -0.019 0.000 1.054 73 L CA -0.414 54.360 54.840 -0.111 0.000 0.804 73 L CB 0.585 42.547 42.059 -0.163 0.000 1.200 73 L HN 0.656 nan 8.230 nan 0.000 0.436 74 F N 0.700 120.598 119.950 -0.087 0.000 2.347 74 F HA 0.904 5.433 4.527 0.003 0.000 0.366 74 F C -0.116 175.643 175.800 -0.069 0.000 1.107 74 F CA -1.040 56.905 58.000 -0.092 0.000 1.058 74 F CB 0.563 39.516 39.000 -0.079 0.000 1.236 74 F HN 0.478 nan 8.300 nan 0.000 0.456 75 A N 2.798 125.547 122.820 -0.118 0.000 2.325 75 A HA 0.680 5.002 4.320 0.003 0.000 0.333 75 A C -0.039 177.527 177.584 -0.030 0.000 1.155 75 A CA -0.678 51.283 52.037 -0.126 0.000 0.814 75 A CB 0.605 19.543 19.000 -0.104 0.000 1.206 75 A HN 0.987 nan 8.150 nan 0.000 0.482 76 S N 2.010 117.699 115.700 -0.018 0.000 2.626 76 S HA 0.094 4.566 4.470 0.003 0.000 0.303 76 S C 0.232 174.778 174.600 -0.090 0.000 1.256 76 S CA -0.207 57.972 58.200 -0.034 0.000 1.069 76 S CB -0.135 63.060 63.200 -0.008 0.000 0.807 76 S HN 0.645 nan 8.310 nan 0.000 0.500 77 R N 2.750 123.109 120.500 -0.235 0.000 2.474 77 R HA -0.079 4.262 4.340 0.003 0.000 0.290 77 R C 0.445 176.659 176.300 -0.144 0.000 0.918 77 R CA 0.658 56.485 56.100 -0.455 0.000 1.130 77 R CB -0.214 29.258 30.300 -1.380 0.000 0.881 77 R HN 0.791 nan 8.270 nan 0.000 0.416 78 Q N 0.916 120.773 119.800 0.096 0.000 2.353 78 Q HA 0.360 4.702 4.340 0.003 0.000 0.268 78 Q C -1.048 175.096 176.000 0.240 0.000 1.045 78 Q CA -0.961 54.951 55.803 0.182 0.000 0.811 78 Q CB 2.107 30.935 28.738 0.149 0.000 1.305 78 Q HN 0.309 nan 8.270 nan 0.000 0.447 79 T N 3.123 117.698 114.554 0.036 0.000 3.016 79 T HA 0.225 4.577 4.350 0.003 0.000 0.335 79 T C -0.551 174.222 174.700 0.120 0.000 1.176 79 T CA -0.530 61.574 62.100 0.006 0.000 0.987 79 T CB 0.041 68.832 68.868 -0.127 0.000 1.073 79 T HN 0.441 nan 8.240 nan 0.000 0.547 80 L N 5.613 126.896 121.223 0.100 0.000 2.325 80 L HA 0.506 4.848 4.340 0.003 0.000 0.284 80 L C -0.533 176.398 176.870 0.101 0.000 1.089 80 L CA -0.724 54.172 54.840 0.095 0.000 0.836 80 L CB -0.132 41.930 42.059 0.006 0.000 1.184 80 L HN 0.450 nan 8.230 nan 0.000 0.444 81 L N 6.485 127.793 121.223 0.142 0.000 2.325 81 L HA 0.640 4.982 4.340 0.003 0.000 0.279 81 L C -1.191 175.762 176.870 0.138 0.000 1.054 81 L CA -0.119 54.799 54.840 0.130 0.000 0.804 81 L CB 1.267 43.407 42.059 0.134 0.000 1.200 81 L HN 0.613 nan 8.230 nan 0.000 0.436 82 L N 5.827 127.119 121.223 0.115 0.000 2.410 82 L HA 0.554 4.896 4.340 0.003 0.000 0.270 82 L C -0.879 176.062 176.870 0.119 0.000 0.983 82 L CA -0.530 54.384 54.840 0.122 0.000 0.822 82 L CB 1.774 43.865 42.059 0.053 0.000 1.285 82 L HN 0.539 nan 8.230 nan 0.000 0.409 83 L N 2.970 124.274 121.223 0.135 0.000 2.334 83 L HA 0.659 5.001 4.340 0.003 0.000 0.270 83 L C -0.776 176.147 176.870 0.089 0.000 1.018 83 L CA -0.836 54.063 54.840 0.098 0.000 0.811 83 L CB 1.573 43.681 42.059 0.081 0.000 1.271 83 L HN 0.328 nan 8.230 nan 0.000 0.443 84 L N 1.314 122.579 121.223 0.069 0.000 2.319 84 L HA 0.661 5.003 4.340 0.003 0.000 0.267 84 L C -2.173 174.723 176.870 0.044 0.000 1.011 84 L CA -1.332 53.544 54.840 0.059 0.000 0.818 84 L CB 1.239 43.338 42.059 0.067 0.000 1.316 84 L HN 0.371 nan 8.230 nan 0.000 0.432 85 P HA 0.227 nan 4.420 nan 0.000 0.276 85 P C 0.203 177.520 177.300 0.029 0.000 1.261 85 P CA -0.507 62.608 63.100 0.025 0.000 0.800 85 P CB 0.665 32.375 31.700 0.016 0.000 1.066 86 E N 0.555 120.770 120.200 0.025 0.000 2.049 86 E HA -0.202 4.150 4.350 0.003 0.000 0.198 86 E C 1.452 178.072 176.600 0.033 0.000 1.007 86 E CA 1.573 57.991 56.400 0.029 0.000 0.809 86 E CB -0.736 28.981 29.700 0.028 0.000 0.749 86 E HN 0.384 nan 8.360 nan 0.000 0.450 87 N N 0.047 118.765 118.700 0.031 0.000 2.289 87 N HA -0.060 4.681 4.740 0.003 0.000 0.184 87 N C 1.086 176.619 175.510 0.038 0.000 1.016 87 N CA 1.161 54.231 53.050 0.033 0.000 0.872 87 N CB 0.054 38.558 38.487 0.029 0.000 0.973 87 N HN 0.293 nan 8.380 nan 0.000 0.433 88 G N -0.264 108.560 108.800 0.041 0.000 2.508 88 G HA2 -0.196 3.766 3.960 0.003 0.000 0.220 88 G HA3 -0.196 3.766 3.960 0.003 0.000 0.220 88 G C -2.615 172.318 174.900 0.055 0.000 1.287 88 G CA -0.639 44.494 45.100 0.054 0.000 0.916 88 G HN 0.106 nan 8.290 nan 0.000 0.574 89 P HA 0.268 nan 4.420 nan 0.000 0.268 89 P C 0.158 177.496 177.300 0.063 0.000 1.485 89 P CA -0.232 62.911 63.100 0.072 0.000 1.102 89 P CB -0.361 31.449 31.700 0.183 0.000 1.501 90 N N 1.799 120.515 118.700 0.026 0.000 2.263 90 N HA 0.066 4.808 4.740 0.003 0.000 0.239 90 N C 1.284 176.819 175.510 0.041 0.000 1.317 90 N CA -0.091 52.977 53.050 0.030 0.000 0.909 90 N CB -0.160 38.333 38.487 0.010 0.000 1.171 90 N HN 0.141 nan 8.380 nan 0.000 0.492 91 A N -0.934 121.919 122.820 0.055 0.000 2.019 91 A HA 0.019 4.341 4.320 0.003 0.000 0.219 91 A C 2.145 179.786 177.584 0.096 0.000 1.164 91 A CA 1.750 53.834 52.037 0.078 0.000 0.644 91 A CB -1.432 17.616 19.000 0.080 0.000 0.805 91 A HN 0.845 nan 8.150 nan 0.000 0.449 92 A N -0.101 122.762 122.820 0.072 0.000 1.897 92 A HA 0.057 4.379 4.320 0.003 0.000 0.215 92 A C 1.993 179.596 177.584 0.032 0.000 1.181 92 A CA 1.425 53.514 52.037 0.087 0.000 0.620 92 A CB -0.404 18.535 19.000 -0.101 0.000 0.821 92 A HN 0.479 nan 8.150 nan 0.000 0.443 93 I N -0.605 119.936 120.570 -0.050 0.000 3.030 93 I HA -0.067 4.105 4.170 0.003 0.000 0.270 93 I C 2.015 178.022 176.117 -0.184 0.000 1.211 93 I CA 0.393 61.628 61.300 -0.107 0.000 1.479 93 I CB -0.321 37.612 38.000 -0.111 0.000 1.105 93 I HN 0.231 nan 8.210 nan 0.000 0.447 94 N N 1.553 120.189 118.700 -0.108 0.000 2.192 94 N HA -0.212 4.529 4.740 0.003 0.000 0.188 94 N C 1.675 177.024 175.510 -0.269 0.000 1.013 94 N CA 1.576 54.542 53.050 -0.139 0.000 0.863 94 N CB 0.093 38.646 38.487 0.110 0.000 0.990 94 N HN 0.432 nan 8.380 nan 0.000 0.430 95 E N -0.302 119.842 120.200 -0.094 0.000 2.102 95 E HA -0.018 4.333 4.350 0.003 0.000 0.190 95 E C 1.881 178.440 176.600 -0.068 0.000 0.971 95 E CA 0.217 56.594 56.400 -0.038 0.000 0.821 95 E CB 0.002 29.749 29.700 0.078 0.000 0.777 95 E HN 0.439 nan 8.360 nan 0.000 0.460 96 Q N 0.650 120.431 119.800 -0.031 0.000 2.112 96 Q HA -0.202 4.140 4.340 0.003 0.000 0.206 96 Q C 2.338 178.234 176.000 -0.174 0.000 0.987 96 Q CA 1.229 57.008 55.803 -0.040 0.000 0.858 96 Q CB -0.179 28.535 28.738 -0.040 0.000 0.905 96 Q HN 0.313 nan 8.270 nan 0.000 0.420 97 L N 0.151 121.152 121.223 -0.370 0.000 2.017 97 L HA -0.220 4.121 4.340 0.003 0.000 0.208 97 L C 2.367 179.057 176.870 -0.299 0.000 1.073 97 L CA 0.965 55.499 54.840 -0.510 0.000 0.745 97 L CB -0.659 40.652 42.059 -1.245 0.000 0.894 97 L HN 0.241 nan 8.230 nan 0.000 0.432 98 L N -0.302 120.751 121.223 -0.284 0.000 2.151 98 L HA -0.268 4.073 4.340 0.003 0.000 0.215 98 L C 2.521 179.396 176.870 0.008 0.000 1.084 98 L CA 1.734 56.579 54.840 0.008 0.000 0.764 98 L CB -1.055 41.033 42.059 0.050 0.000 0.891 98 L HN 0.336 nan 8.230 nan 0.000 0.435 99 T N -0.575 113.956 114.554 -0.039 0.000 2.995 99 T HA -0.016 4.336 4.350 0.003 0.000 0.269 99 T C 1.776 176.451 174.700 -0.043 0.000 1.091 99 T CA 0.845 62.929 62.100 -0.027 0.000 1.128 99 T CB -0.035 68.818 68.868 -0.024 0.000 0.891 99 T HN 0.261 nan 8.240 nan 0.000 0.492 100 L N 1.364 122.551 121.223 -0.058 0.000 2.477 100 L HA 0.070 4.412 4.340 0.003 0.000 0.220 100 L C 2.937 179.784 176.870 -0.038 0.000 1.106 100 L CA 0.863 55.662 54.840 -0.067 0.000 0.851 100 L CB -0.871 41.134 42.059 -0.089 0.000 0.994 100 L HN 0.359 nan 8.230 nan 0.000 0.462 101 T N -2.981 111.582 114.554 0.014 0.000 2.881 101 T HA -0.095 4.257 4.350 0.003 0.000 0.270 101 T C 1.719 176.421 174.700 0.004 0.000 1.068 101 T CA 1.307 63.434 62.100 0.047 0.000 1.131 101 T CB -0.325 68.619 68.868 0.128 0.000 0.871 101 T HN 0.365 nan 8.240 nan 0.000 0.479 102 G N 0.356 109.151 108.800 -0.008 0.000 2.833 102 G HA2 0.344 4.306 3.960 0.003 0.000 0.210 102 G HA3 0.344 4.306 3.960 0.003 0.000 0.210 102 G C 0.608 175.482 174.900 -0.043 0.000 1.139 102 G CA -0.480 44.611 45.100 -0.016 0.000 0.771 102 G HN 0.515 nan 8.290 nan 0.000 0.535 103 L N 2.054 123.229 121.223 -0.080 0.000 2.384 103 L HA 0.411 4.752 4.340 0.003 0.000 0.258 103 L C -0.842 175.819 176.870 -0.348 0.000 1.266 103 L CA -0.082 54.662 54.840 -0.160 0.000 1.162 103 L CB 0.144 42.123 42.059 -0.135 0.000 1.375 103 L HN 0.034 nan 8.230 nan 0.000 0.420 104 L N 1.970 122.998 121.223 -0.325 0.000 2.376 104 L HA 0.477 4.819 4.340 0.003 0.000 0.275 104 L C -0.519 176.204 176.870 -0.244 0.000 0.987 104 L CA -0.562 54.088 54.840 -0.317 0.000 0.828 104 L CB 1.653 43.636 42.059 -0.127 0.000 1.249 104 L HN 0.417 nan 8.230 nan 0.000 0.409 105 H N 0.050 119.136 119.070 0.026 0.000 2.797 105 H HA 0.302 4.859 4.556 0.003 0.000 0.362 105 H C -0.391 174.972 175.328 0.059 0.000 1.183 105 H CA -1.020 55.045 56.048 0.029 0.000 1.197 105 H CB 1.773 31.546 29.762 0.019 0.000 1.835 105 H HN 0.419 nan 8.280 nan 0.000 0.567 106 D N -0.141 120.369 120.400 0.183 0.000 2.348 106 D HA -0.088 4.554 4.640 0.003 0.000 0.216 106 D C 0.644 177.019 176.300 0.124 0.000 0.970 106 D CA 0.824 54.916 54.000 0.152 0.000 0.889 106 D CB 0.097 40.949 40.800 0.087 0.000 0.912 106 D HN 0.476 nan 8.370 nan 0.000 0.524 107 D N -0.622 119.853 120.400 0.126 0.000 2.240 107 D HA -0.000 4.642 4.640 0.003 0.000 0.206 107 D C 0.525 176.918 176.300 0.155 0.000 0.963 107 D CA 0.266 54.280 54.000 0.023 0.000 0.863 107 D CB 1.083 41.894 40.800 0.019 0.000 0.973 107 D HN 0.145 nan 8.370 nan 0.000 0.501 108 L N 1.652 123.037 121.223 0.270 0.000 2.313 108 L HA 0.351 4.693 4.340 0.003 0.000 0.283 108 L C -0.801 176.199 176.870 0.215 0.000 1.013 108 L CA -0.691 54.283 54.840 0.223 0.000 0.816 108 L CB 2.219 44.331 42.059 0.089 0.000 1.236 108 L HN -0.076 nan 8.230 nan 0.000 0.419 109 L N 5.509 126.871 121.223 0.231 0.000 2.342 109 L HA 0.458 4.800 4.340 0.003 0.000 0.276 109 L C -0.661 176.248 176.870 0.066 0.000 0.997 109 L CA -0.411 54.497 54.840 0.113 0.000 0.838 109 L CB 1.643 43.668 42.059 -0.056 0.000 1.224 109 L HN 0.479 nan 8.230 nan 0.000 0.416 110 L N 6.348 127.604 121.223 0.054 0.000 2.319 110 L HA 0.562 4.904 4.340 0.003 0.000 0.280 110 L C -0.959 175.974 176.870 0.105 0.000 1.099 110 L CA 0.550 55.421 54.840 0.053 0.000 0.828 110 L CB 0.401 42.471 42.059 0.019 0.000 1.150 110 L HN 0.548 nan 8.230 nan 0.000 0.442 111 I N 5.737 126.371 120.570 0.107 0.000 2.498 111 I HA 0.440 4.612 4.170 0.003 0.000 0.290 111 I C -1.157 175.029 176.117 0.116 0.000 1.032 111 I CA -0.841 60.538 61.300 0.132 0.000 1.073 111 I CB 2.175 40.242 38.000 0.110 0.000 1.251 111 I HN 0.308 nan 8.210 nan 0.000 0.426 112 V N 6.477 126.470 119.914 0.131 0.000 2.482 112 V HA 0.445 4.567 4.120 0.003 0.000 0.295 112 V C -0.231 175.936 176.094 0.122 0.000 1.026 112 V CA -0.674 61.702 62.300 0.127 0.000 0.856 112 V CB 2.022 33.937 31.823 0.153 0.000 1.001 112 V HN 0.713 nan 8.190 nan 0.000 0.424 113 R N 3.006 123.567 120.500 0.101 0.000 2.460 113 R HA 0.846 5.188 4.340 0.003 0.000 0.303 113 R C 0.062 176.410 176.300 0.080 0.000 0.968 113 R CA 0.313 56.464 56.100 0.084 0.000 0.889 113 R CB 1.906 32.245 30.300 0.066 0.000 1.123 113 R HN 0.994 nan 8.270 nan 0.000 0.455 114 G N 2.037 110.880 108.800 0.072 0.000 2.317 114 G HA2 0.032 3.994 3.960 0.003 0.000 0.293 114 G HA3 0.032 3.994 3.960 0.003 0.000 0.293 114 G C -1.503 173.430 174.900 0.054 0.000 1.287 114 G CA -0.959 44.178 45.100 0.062 0.000 0.850 114 G HN 0.575 nan 8.290 nan 0.000 0.515 115 N N 0.323 119.051 118.700 0.046 0.000 2.285 115 N HA 0.305 5.047 4.740 0.003 0.000 0.262 115 N C 0.627 176.161 175.510 0.041 0.000 1.299 115 N CA 0.019 53.092 53.050 0.038 0.000 0.930 115 N CB 0.260 38.768 38.487 0.035 0.000 1.157 115 N HN 0.874 nan 8.380 nan 0.000 0.532 116 K N -0.176 120.243 120.400 0.032 0.000 2.180 116 K HA 0.346 4.668 4.320 0.003 0.000 0.251 116 K C -0.534 176.074 176.600 0.013 0.000 1.014 116 K CA -0.284 56.018 56.287 0.026 0.000 0.913 116 K CB 0.285 32.799 32.500 0.024 0.000 1.008 116 K HN 0.363 nan 8.250 nan 0.000 0.490 117 L N 0.964 122.178 121.223 -0.016 0.000 2.331 117 L HA 0.314 4.656 4.340 0.003 0.000 0.275 117 L C 0.358 177.201 176.870 -0.045 0.000 1.022 117 L CA -1.211 53.601 54.840 -0.045 0.000 0.812 117 L CB 1.654 43.630 42.059 -0.138 0.000 1.257 117 L HN 0.834 nan 8.230 nan 0.000 0.435 118 S N 0.994 116.676 115.700 -0.029 0.000 2.568 118 S HA 0.059 4.530 4.470 0.003 0.000 0.282 118 S C 1.067 175.632 174.600 -0.058 0.000 1.338 118 S CA -0.133 58.054 58.200 -0.023 0.000 1.045 118 S CB 0.700 63.898 63.200 -0.003 0.000 0.873 118 S HN 0.737 nan 8.310 nan 0.000 0.516 119 K N 2.759 123.134 120.400 -0.042 0.000 2.097 119 K HA -0.089 4.233 4.320 0.003 0.000 0.206 119 K C 2.063 178.618 176.600 -0.076 0.000 1.049 119 K CA 1.513 57.766 56.287 -0.058 0.000 0.933 119 K CB -0.381 32.100 32.500 -0.031 0.000 0.717 119 K HN 0.747 nan 8.250 nan 0.000 0.442 120 A N 0.791 123.580 122.820 -0.052 0.000 2.208 120 A HA -0.058 4.264 4.320 0.003 0.000 0.209 120 A C 1.777 179.328 177.584 -0.055 0.000 1.161 120 A CA 0.522 52.532 52.037 -0.046 0.000 0.782 120 A CB -0.024 18.966 19.000 -0.017 0.000 0.816 120 A HN 0.201 nan 8.150 nan 0.000 0.477 121 Q N 0.127 119.884 119.800 -0.072 0.000 2.062 121 Q HA -0.150 4.192 4.340 0.003 0.000 0.196 121 Q C 1.551 177.391 176.000 -0.267 0.000 0.967 121 Q CA 1.526 57.287 55.803 -0.070 0.000 0.832 121 Q CB -0.258 28.459 28.738 -0.035 0.000 0.899 121 Q HN 0.812 nan 8.270 nan 0.000 0.442 122 E N 1.202 121.161 120.200 -0.401 0.000 2.077 122 E HA -0.128 4.224 4.350 0.003 0.000 0.193 122 E C 1.125 177.390 176.600 -0.559 0.000 0.989 122 E CA 0.822 56.734 56.400 -0.814 0.000 0.800 122 E CB -0.054 29.315 29.700 -0.551 0.000 0.746 122 E HN 0.243 nan 8.360 nan 0.000 0.452 123 N N 0.459 119.008 118.700 -0.253 0.000 2.421 123 N HA 0.085 4.827 4.740 0.003 0.000 0.201 123 N C -0.835 174.601 175.510 -0.124 0.000 1.198 123 N CA 0.139 53.115 53.050 -0.124 0.000 0.838 123 N CB 0.389 38.837 38.487 -0.064 0.000 1.011 123 N HN 0.065 nan 8.380 nan 0.000 0.463 124 A N 0.171 122.863 122.820 -0.214 0.000 2.347 124 A HA 0.594 4.916 4.320 0.003 0.000 0.287 124 A C 1.549 178.976 177.584 -0.261 0.000 1.199 124 A CA -0.014 51.945 52.037 -0.130 0.000 0.851 124 A CB 0.212 19.273 19.000 0.101 0.000 1.118 124 A HN 0.265 nan 8.150 nan 0.000 0.525 125 A N 4.370 127.176 122.820 -0.024 0.000 1.865 125 A HA -0.305 4.017 4.320 0.003 0.000 0.244 125 A C 1.998 179.567 177.584 -0.025 0.000 1.984 125 A CA 2.693 54.739 52.037 0.015 0.000 0.785 125 A CB -1.769 17.297 19.000 0.109 0.000 0.849 125 A HN 1.610 nan 8.150 nan 0.000 0.501 126 W N -1.794 119.560 121.300 0.089 0.000 2.296 126 W HA -0.242 4.420 4.660 0.003 0.000 0.296 126 W C 1.914 178.493 176.519 0.101 0.000 1.220 126 W CA 1.353 58.746 57.345 0.080 0.000 1.223 126 W CB -1.498 28.010 29.460 0.080 0.000 1.139 126 W HN 0.423 nan 8.180 nan 0.000 0.534 127 F N 3.014 122.432 119.950 -0.886 0.000 2.293 127 F HA -0.075 4.454 4.527 0.003 0.000 0.297 127 F C 2.369 177.950 175.800 -0.366 0.000 1.089 127 F CA 2.580 60.070 58.000 -0.849 0.000 1.377 127 F CB -0.366 37.825 39.000 -1.348 0.000 1.051 127 F HN -0.245 nan 8.300 nan 0.000 0.511 128 T N -0.367 114.069 114.554 -0.196 0.000 3.043 128 T HA 0.147 4.499 4.350 0.003 0.000 0.263 128 T C 2.015 176.628 174.700 -0.144 0.000 1.094 128 T CA 0.733 62.738 62.100 -0.160 0.000 1.127 128 T CB -0.301 68.537 68.868 -0.050 0.000 0.905 128 T HN 0.271 nan 8.240 nan 0.000 0.490 129 A N 1.064 123.825 122.820 -0.099 0.000 2.123 129 A HA 0.332 4.654 4.320 0.003 0.000 0.214 129 A C 2.041 179.578 177.584 -0.078 0.000 1.152 129 A CA 0.365 52.367 52.037 -0.058 0.000 0.728 129 A CB -0.603 18.396 19.000 -0.003 0.000 0.814 129 A HN 0.460 nan 8.150 nan 0.000 0.464 130 L N -0.963 120.185 121.223 -0.125 0.000 2.395 130 L HA -0.050 4.292 4.340 0.003 0.000 0.218 130 L C 2.901 179.632 176.870 -0.231 0.000 1.130 130 L CA 0.580 55.327 54.840 -0.155 0.000 0.826 130 L CB -0.446 41.512 42.059 -0.168 0.000 0.941 130 L HN 0.400 nan 8.230 nan 0.000 0.451 131 A N 0.744 123.399 122.820 -0.275 0.000 1.873 131 A HA -0.291 4.031 4.320 0.003 0.000 0.218 131 A C 2.150 179.623 177.584 -0.186 0.000 1.193 131 A CA 2.347 54.214 52.037 -0.283 0.000 0.629 131 A CB -0.664 18.198 19.000 -0.230 0.000 0.826 131 A HN 0.428 nan 8.150 nan 0.000 0.447 132 N N -0.710 117.911 118.700 -0.130 0.000 2.459 132 N HA -0.038 4.703 4.740 0.003 0.000 0.181 132 N C 1.771 177.219 175.510 -0.103 0.000 1.046 132 N CA 0.679 53.670 53.050 -0.098 0.000 0.904 132 N CB -0.280 38.166 38.487 -0.069 0.000 0.964 132 N HN 0.536 nan 8.380 nan 0.000 0.444 133 R N -0.185 120.241 120.500 -0.123 0.000 2.100 133 R HA 0.079 4.421 4.340 0.003 0.000 0.220 133 R C 0.674 176.862 176.300 -0.187 0.000 1.091 133 R CA 0.407 56.429 56.100 -0.129 0.000 0.986 133 R CB 0.046 30.277 30.300 -0.115 0.000 0.888 133 R HN 0.163 nan 8.270 nan 0.000 0.444 134 S N -0.017 115.554 115.700 -0.216 0.000 2.672 134 S HA 0.482 4.954 4.470 0.003 0.000 0.276 134 S C 0.039 174.496 174.600 -0.238 0.000 1.207 134 S CA -0.935 57.102 58.200 -0.271 0.000 1.002 134 S CB 2.205 65.251 63.200 -0.258 0.000 0.998 134 S HN -0.139 nan 8.310 nan 0.000 0.542 135 V N 1.437 121.191 119.914 -0.265 0.000 2.715 135 V HA 0.580 4.702 4.120 0.003 0.000 0.310 135 V C -0.316 175.806 176.094 0.046 0.000 1.054 135 V CA -0.670 61.591 62.300 -0.065 0.000 0.928 135 V CB 1.573 33.443 31.823 0.078 0.000 1.007 135 V HN 0.955 nan 8.190 nan 0.000 0.437 136 Q N 2.171 122.023 119.800 0.087 0.000 2.323 136 Q HA 0.670 5.012 4.340 0.003 0.000 0.271 136 Q C -2.136 173.953 176.000 0.149 0.000 1.048 136 Q CA -0.462 55.417 55.803 0.126 0.000 0.792 136 Q CB 2.492 31.305 28.738 0.124 0.000 1.280 136 Q HN 0.595 nan 8.270 nan 0.000 0.441 137 V N 2.933 122.942 119.914 0.159 0.000 2.407 137 V HA 0.273 4.395 4.120 0.003 0.000 0.291 137 V C 0.001 176.185 176.094 0.150 0.000 1.018 137 V CA -0.662 61.734 62.300 0.160 0.000 0.842 137 V CB 1.631 33.539 31.823 0.141 0.000 0.996 137 V HN 0.799 nan 8.190 nan 0.000 0.426 138 T N 4.104 118.769 114.554 0.184 0.000 2.761 138 T HA 0.039 4.390 4.350 0.003 0.000 0.287 138 T C 0.680 175.411 174.700 0.051 0.000 0.931 138 T CA 0.208 62.387 62.100 0.132 0.000 1.164 138 T CB -0.087 68.895 68.868 0.189 0.000 0.876 138 T HN 0.874 nan 8.240 nan 0.000 0.534 139 C N 4.673 123.987 119.300 0.024 0.000 2.881 139 C HA 0.216 4.678 4.460 0.003 0.000 0.290 139 C C 0.935 175.890 174.990 -0.058 0.000 1.362 139 C CA -0.705 58.307 59.018 -0.010 0.000 1.757 139 C CB -0.871 26.877 27.740 0.013 0.000 2.265 139 C HN 0.719 nan 8.230 nan 0.000 0.600 140 Q N 1.644 121.401 119.800 -0.072 0.000 2.395 140 Q HA 0.156 4.498 4.340 0.003 0.000 0.271 140 Q C 0.355 176.257 176.000 -0.163 0.000 1.026 140 Q CA 0.838 56.585 55.803 -0.094 0.000 0.900 140 Q CB 0.417 29.109 28.738 -0.076 0.000 1.266 140 Q HN 0.380 nan 8.270 nan 0.000 0.430 141 T N 3.477 117.933 114.554 -0.163 0.000 2.910 141 T HA 0.354 4.706 4.350 0.003 0.000 0.293 141 T C -2.072 172.490 174.700 -0.230 0.000 1.015 141 T CA -1.075 60.882 62.100 -0.238 0.000 1.094 141 T CB 0.417 69.174 68.868 -0.184 0.000 0.968 141 T HN 0.365 nan 8.240 nan 0.000 0.521 142 P HA 0.348 nan 4.420 nan 0.000 0.274 142 P C -0.021 177.213 177.300 -0.111 0.000 1.231 142 P CA -0.525 62.449 63.100 -0.210 0.000 0.790 142 P CB 0.679 32.226 31.700 -0.254 0.000 0.951 143 E N 0.622 120.794 120.200 -0.047 0.000 2.254 143 E HA 0.089 4.441 4.350 0.003 0.000 0.258 143 E C 0.973 177.597 176.600 0.039 0.000 1.033 143 E CA -0.682 55.725 56.400 0.012 0.000 0.893 143 E CB 0.544 30.248 29.700 0.005 0.000 1.204 143 E HN 0.438 nan 8.360 nan 0.000 0.425 144 Q N 0.250 120.098 119.800 0.079 0.000 2.389 144 Q HA -0.242 4.099 4.340 0.003 0.000 0.213 144 Q C 1.285 177.327 176.000 0.069 0.000 0.989 144 Q CA 1.731 57.589 55.803 0.092 0.000 0.891 144 Q CB 0.112 28.921 28.738 0.118 0.000 0.923 144 Q HN 0.536 nan 8.270 nan 0.000 0.455 145 A N 0.446 123.295 122.820 0.049 0.000 1.878 145 A HA -0.148 4.173 4.320 0.003 0.000 0.215 145 A C 1.761 179.377 177.584 0.052 0.000 1.310 145 A CA 0.909 52.972 52.037 0.044 0.000 0.612 145 A CB -0.496 18.522 19.000 0.029 0.000 0.989 145 A HN 0.456 nan 8.150 nan 0.000 0.472 146 Q N -0.222 119.603 119.800 0.042 0.000 2.439 146 Q HA -0.055 4.287 4.340 0.003 0.000 0.211 146 Q C 1.658 177.706 176.000 0.081 0.000 0.978 146 Q CA 1.028 56.864 55.803 0.053 0.000 0.897 146 Q CB -0.421 28.331 28.738 0.024 0.000 0.956 146 Q HN 0.567 nan 8.270 nan 0.000 0.483 147 L N 0.806 122.073 121.223 0.074 0.000 2.023 147 L HA -0.023 4.319 4.340 0.003 0.000 0.205 147 L C -0.914 176.070 176.870 0.190 0.000 1.073 147 L CA 1.501 56.402 54.840 0.101 0.000 0.745 147 L CB -0.775 41.321 42.059 0.060 0.000 0.900 147 L HN 0.034 nan 8.230 nan 0.000 0.435 148 P HA -0.227 nan 4.420 nan 0.000 0.216 148 P C 1.477 178.872 177.300 0.157 0.000 1.153 148 P CA 1.464 64.655 63.100 0.152 0.000 0.858 148 P CB -0.233 31.533 31.700 0.110 0.000 0.789 149 R N -1.144 119.444 120.500 0.146 0.000 2.103 149 R HA -0.201 4.141 4.340 0.003 0.000 0.242 149 R C 2.173 178.571 176.300 0.162 0.000 1.142 149 R CA 1.950 58.129 56.100 0.132 0.000 0.960 149 R CB -1.143 29.231 30.300 0.124 0.000 0.858 149 R HN 0.242 nan 8.270 nan 0.000 0.439 150 W N 0.759 122.075 121.300 0.027 0.000 2.392 150 W HA -0.162 4.500 4.660 0.002 0.000 0.279 150 W C 1.599 178.130 176.519 0.020 0.000 1.225 150 W CA 1.189 58.545 57.345 0.018 0.000 1.233 150 W CB 0.092 29.552 29.460 -0.001 0.000 1.122 150 W HN -0.113 nan 8.180 nan 0.000 0.561 151 V N 0.855 120.909 119.914 0.234 0.000 2.256 151 V HA -0.169 3.953 4.120 0.003 0.000 0.240 151 V C 2.487 178.558 176.094 -0.037 0.000 1.036 151 V CA 1.984 64.346 62.300 0.103 0.000 1.008 151 V CB -1.761 30.192 31.823 0.217 0.000 0.648 151 V HN 0.187 nan 8.190 nan 0.000 0.453 152 A N 0.055 122.885 122.820 0.016 0.000 2.084 152 A HA -0.142 4.180 4.320 0.003 0.000 0.221 152 A C 2.277 179.828 177.584 -0.055 0.000 1.161 152 A CA 2.223 54.255 52.037 -0.009 0.000 0.653 152 A CB -0.626 18.386 19.000 0.019 0.000 0.802 152 A HN 0.608 nan 8.150 nan 0.000 0.457 153 A N -0.478 122.282 122.820 -0.101 0.000 1.861 153 A HA 0.013 4.335 4.320 0.003 0.000 0.212 153 A C 2.192 179.640 177.584 -0.227 0.000 1.199 153 A CA 1.383 53.333 52.037 -0.146 0.000 0.613 153 A CB -0.394 18.511 19.000 -0.158 0.000 0.846 153 A HN 0.507 nan 8.150 nan 0.000 0.446 154 R N -0.258 120.010 120.500 -0.387 0.000 2.075 154 R HA -0.046 4.296 4.340 0.003 0.000 0.232 154 R C 2.281 178.450 176.300 -0.219 0.000 1.126 154 R CA 1.431 57.286 56.100 -0.408 0.000 0.963 154 R CB -0.455 29.420 30.300 -0.708 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 A N 1.167 123.890 122.820 -0.161 0.000 1.884 155 A HA -0.295 4.027 4.320 0.003 0.000 0.219 155 A C 2.021 179.565 177.584 -0.066 0.000 1.197 155 A CA 2.175 54.164 52.037 -0.080 0.000 0.637 155 A CB -0.500 18.474 19.000 -0.043 0.000 0.827 155 A HN 0.370 nan 8.150 nan 0.000 0.450 156 K N -0.975 119.382 120.400 -0.071 0.000 1.984 156 K HA -0.133 4.189 4.320 0.003 0.000 0.209 156 K C 2.425 178.991 176.600 -0.058 0.000 1.046 156 K CA 1.516 57.771 56.287 -0.053 0.000 0.934 156 K CB -0.269 32.203 32.500 -0.046 0.000 0.717 156 K HN 0.569 nan 8.250 nan 0.000 0.438 157 Q N 0.342 120.094 119.800 -0.080 0.000 2.173 157 Q HA -0.179 4.162 4.340 0.003 0.000 0.208 157 Q C 1.395 177.360 176.000 -0.058 0.000 0.989 157 Q CA 1.259 57.019 55.803 -0.072 0.000 0.872 157 Q CB -0.114 28.567 28.738 -0.094 0.000 0.909 157 Q HN 0.277 nan 8.270 nan 0.000 0.420 158 L N 1.804 122.989 121.223 -0.064 0.000 2.682 158 L HA -0.051 4.291 4.340 0.003 0.000 0.240 158 L C 0.167 177.022 176.870 -0.025 0.000 1.178 158 L CA 0.100 54.914 54.840 -0.043 0.000 0.970 158 L CB -0.611 41.421 42.059 -0.045 0.000 1.179 158 L HN 0.340 nan 8.230 nan 0.000 0.435 159 N N -1.285 117.399 118.700 -0.027 0.000 2.639 159 N HA -0.293 4.449 4.740 0.003 0.000 0.247 159 N C -0.499 175.006 175.510 -0.008 0.000 1.113 159 N CA 1.097 54.137 53.050 -0.017 0.000 0.740 159 N CB -2.151 36.329 38.487 -0.011 0.000 1.032 159 N HN 0.390 nan 8.380 nan 0.000 0.547 160 L N -0.932 120.286 121.223 -0.008 0.000 2.395 160 L HA 0.310 4.652 4.340 0.003 0.000 0.269 160 L C 0.805 177.672 176.870 -0.005 0.000 1.133 160 L CA -0.396 54.446 54.840 0.004 0.000 0.812 160 L CB 0.660 42.729 42.059 0.017 0.000 1.125 160 L HN 0.152 nan 8.230 nan 0.000 0.452 161 E N 3.631 123.829 120.200 -0.004 0.000 2.035 161 E HA 0.345 4.697 4.350 0.003 0.000 0.271 161 E C -0.817 175.776 176.600 -0.012 0.000 0.953 161 E CA -0.338 56.055 56.400 -0.011 0.000 0.777 161 E CB 1.716 31.407 29.700 -0.016 0.000 1.104 161 E HN 0.447 nan 8.360 nan 0.000 0.408 162 L N 2.829 124.049 121.223 -0.005 0.000 2.375 162 L HA 0.210 4.552 4.340 0.003 0.000 0.271 162 L C 0.053 176.922 176.870 -0.002 0.000 1.107 162 L CA -0.536 54.306 54.840 0.002 0.000 0.806 162 L CB 0.950 43.019 42.059 0.017 0.000 1.146 162 L HN 0.373 nan 8.230 nan 0.000 0.447 163 D N 1.169 121.567 120.400 -0.004 0.000 2.253 163 D HA 0.071 4.713 4.640 0.003 0.000 0.249 163 D C 0.591 176.896 176.300 0.009 0.000 1.049 163 D CA -0.448 53.549 54.000 -0.005 0.000 0.929 163 D CB 1.080 41.869 40.800 -0.018 0.000 1.176 163 D HN 0.384 nan 8.370 nan 0.000 0.437 164 D N 0.928 121.333 120.400 0.008 0.000 2.157 164 D HA -0.209 4.433 4.640 0.003 0.000 0.191 164 D C 1.675 177.987 176.300 0.020 0.000 1.004 164 D CA 1.691 55.700 54.000 0.016 0.000 0.854 164 D CB -0.010 40.796 40.800 0.011 0.000 0.936 164 D HN 0.466 nan 8.370 nan 0.000 0.446 165 A N 0.206 123.032 122.820 0.010 0.000 2.016 165 A HA 0.185 4.507 4.320 0.003 0.000 0.217 165 A C 2.214 179.809 177.584 0.018 0.000 1.162 165 A CA 1.602 53.644 52.037 0.009 0.000 0.662 165 A CB -0.278 18.719 19.000 -0.005 0.000 0.812 165 A HN 0.230 nan 8.150 nan 0.000 0.450 166 A N 0.243 123.075 122.820 0.021 0.000 1.898 166 A HA -0.117 4.205 4.320 0.003 0.000 0.214 166 A C 2.006 179.631 177.584 0.068 0.000 1.183 166 A CA 1.562 53.621 52.037 0.038 0.000 0.622 166 A CB -0.587 18.428 19.000 0.026 0.000 0.824 166 A HN 0.495 nan 8.150 nan 0.000 0.444 167 N N 0.239 118.977 118.700 0.064 0.000 2.037 167 N HA -0.242 4.499 4.740 0.003 0.000 0.196 167 N C 1.851 177.422 175.510 0.101 0.000 1.034 167 N CA 2.240 55.342 53.050 0.086 0.000 0.861 167 N CB -0.488 38.042 38.487 0.071 0.000 1.039 167 N HN 0.639 nan 8.380 nan 0.000 0.427 168 Q N -0.513 119.334 119.800 0.079 0.000 2.133 168 Q HA -0.121 4.221 4.340 0.003 0.000 0.208 168 Q C 2.077 178.139 176.000 0.103 0.000 0.991 168 Q CA 1.541 57.394 55.803 0.083 0.000 0.867 168 Q CB -0.105 28.663 28.738 0.050 0.000 0.911 168 Q HN 0.194 nan 8.270 nan 0.000 0.417 169 V N 0.425 120.389 119.914 0.083 0.000 2.591 169 V HA -0.157 3.964 4.120 0.003 0.000 0.249 169 V C 1.960 178.141 176.094 0.145 0.000 1.053 169 V CA 0.998 63.346 62.300 0.081 0.000 1.068 169 V CB -0.213 31.629 31.823 0.032 0.000 0.689 169 V HN 0.360 nan 8.190 nan 0.000 0.462 170 L N -1.144 120.188 121.223 0.181 0.000 2.027 170 L HA -0.213 4.129 4.340 0.003 0.000 0.206 170 L C 2.629 179.666 176.870 0.277 0.000 1.074 170 L CA 1.673 56.683 54.840 0.283 0.000 0.745 170 L CB -0.840 41.386 42.059 0.278 0.000 0.898 170 L HN 0.386 nan 8.230 nan 0.000 0.433 171 C N -1.069 118.361 119.300 0.218 0.000 2.425 171 C HA -0.234 4.228 4.460 0.003 0.000 0.277 171 C C 2.763 177.852 174.990 0.165 0.000 1.280 171 C CA 0.600 59.731 59.018 0.188 0.000 1.744 171 C CB -0.835 27.001 27.740 0.161 0.000 1.989 171 C HN 0.523 nan 8.230 nan 0.000 0.491 172 Y N 0.366 120.695 120.300 0.048 0.000 2.114 172 Y HA -0.254 4.298 4.550 0.003 0.000 0.284 172 Y C 2.592 178.487 175.900 -0.007 0.000 1.143 172 Y CA 2.087 60.194 58.100 0.012 0.000 1.135 172 Y CB -0.589 37.842 38.460 -0.050 0.000 0.980 172 Y HN 0.319 nan 8.280 nan 0.000 0.499 173 C N -0.584 118.777 119.300 0.101 0.000 2.435 173 C HA -0.125 4.337 4.460 0.003 0.000 0.279 173 C C 1.834 176.538 174.990 -0.477 0.000 1.321 173 C CA 1.152 60.022 59.018 -0.246 0.000 1.752 173 C CB -1.402 25.985 27.740 -0.587 0.000 1.959 173 C HN 0.683 nan 8.230 nan 0.000 0.500 174 Y N -0.355 119.968 120.300 0.039 0.000 2.557 174 Y HA 0.228 4.781 4.550 0.004 0.000 0.247 174 Y C 0.834 176.682 175.900 -0.087 0.000 1.164 174 Y CA -0.412 57.678 58.100 -0.018 0.000 1.218 174 Y CB -0.149 38.326 38.460 0.025 0.000 1.210 174 Y HN 0.275 nan 8.280 nan 0.000 0.529 175 E N 0.950 121.141 120.200 -0.015 0.000 2.604 175 E HA -0.008 4.344 4.350 0.003 0.000 0.267 175 E C 1.382 177.855 176.600 -0.212 0.000 0.970 175 E CA 1.283 57.631 56.400 -0.088 0.000 0.956 175 E CB 0.219 29.874 29.700 -0.075 0.000 0.939 175 E HN 0.647 nan 8.360 nan 0.000 0.465 176 G N 3.927 112.624 108.800 -0.171 0.000 2.205 176 G HA2 -0.338 3.623 3.960 0.003 0.000 0.269 176 G HA3 -0.338 3.623 3.960 0.003 0.000 0.269 176 G C 0.246 175.047 174.900 -0.165 0.000 0.977 176 G CA 0.754 45.745 45.100 -0.181 0.000 0.652 176 G HN 0.665 nan 8.290 nan 0.000 0.539 177 N N -0.206 118.417 118.700 -0.129 0.000 2.726 177 N HA 0.357 5.099 4.740 0.003 0.000 0.253 177 N C 1.394 176.860 175.510 -0.073 0.000 1.530 177 N CA -0.420 52.571 53.050 -0.098 0.000 0.772 177 N CB 0.042 38.507 38.487 -0.037 0.000 1.220 177 N HN 0.105 nan 8.380 nan 0.000 0.508 178 L N 0.395 121.530 121.223 -0.146 0.000 2.079 178 L HA -0.155 4.187 4.340 0.003 0.000 0.210 178 L C 1.983 178.823 176.870 -0.049 0.000 1.081 178 L CA 0.920 55.668 54.840 -0.154 0.000 0.752 178 L CB -0.252 41.602 42.059 -0.342 0.000 0.896 178 L HN 0.401 nan 8.230 nan 0.000 0.433 179 L N 0.063 121.249 121.223 -0.061 0.000 2.261 179 L HA -0.152 4.190 4.340 0.003 0.000 0.216 179 L C 2.358 179.184 176.870 -0.073 0.000 1.114 179 L CA 1.867 56.682 54.840 -0.042 0.000 0.777 179 L CB -0.466 41.563 42.059 -0.051 0.000 0.910 179 L HN 0.136 nan 8.230 nan 0.000 0.440 180 A N -1.320 121.435 122.820 -0.109 0.000 1.997 180 A HA 0.033 4.355 4.320 0.003 0.000 0.212 180 A C 2.038 179.294 177.584 -0.548 0.000 1.178 180 A CA 0.876 52.773 52.037 -0.232 0.000 0.698 180 A CB -0.641 18.307 19.000 -0.087 0.000 0.842 180 A HN 0.383 nan 8.150 nan 0.000 0.458 181 L N 0.128 121.119 121.223 -0.387 0.000 2.083 181 L HA -0.045 4.297 4.340 0.003 0.000 0.209 181 L C 2.590 179.390 176.870 -0.118 0.000 1.083 181 L CA 2.039 56.701 54.840 -0.297 0.000 0.752 181 L CB -0.854 41.252 42.059 0.077 0.000 0.899 181 L HN 0.350 nan 8.230 nan 0.000 0.433 182 A N -1.260 121.552 122.820 -0.013 0.000 1.873 182 A HA -0.230 4.092 4.320 0.003 0.000 0.215 182 A C 2.154 179.709 177.584 -0.048 0.000 1.186 182 A CA 1.643 53.694 52.037 0.024 0.000 0.616 182 A CB -0.509 18.538 19.000 0.079 0.000 0.823 182 A HN 0.629 nan 8.150 nan 0.000 0.442 183 Q N -0.654 119.091 119.800 -0.091 0.000 2.224 183 Q HA -0.035 4.307 4.340 0.003 0.000 0.203 183 Q C 2.353 178.290 176.000 -0.105 0.000 0.970 183 Q CA 0.913 56.663 55.803 -0.088 0.000 0.865 183 Q CB -0.370 28.317 28.738 -0.085 0.000 0.922 183 Q HN 0.688 nan 8.270 nan 0.000 0.445 184 A N 1.191 123.896 122.820 -0.192 0.000 1.917 184 A HA -0.197 4.124 4.320 0.003 0.000 0.219 184 A C 2.048 179.614 177.584 -0.031 0.000 1.182 184 A CA 1.301 53.244 52.037 -0.156 0.000 0.633 184 A CB -0.620 18.184 19.000 -0.326 0.000 0.819 184 A HN 0.283 nan 8.150 nan 0.000 0.448 185 L N -1.444 119.762 121.223 -0.027 0.000 2.049 185 L HA -0.124 4.218 4.340 0.003 0.000 0.203 185 L C 2.584 179.456 176.870 0.003 0.000 1.074 185 L CA 1.393 56.237 54.840 0.007 0.000 0.749 185 L CB -0.731 41.323 42.059 -0.008 0.000 0.907 185 L HN 0.429 nan 8.230 nan 0.000 0.439 186 E N 0.219 120.408 120.200 -0.018 0.000 2.108 186 E HA -0.329 4.023 4.350 0.003 0.000 0.203 186 E C 2.380 178.968 176.600 -0.019 0.000 1.022 186 E CA 1.647 58.035 56.400 -0.020 0.000 0.823 186 E CB -0.081 29.602 29.700 -0.029 0.000 0.744 186 E HN 0.256 nan 8.360 nan 0.000 0.456 187 R N 0.292 120.778 120.500 -0.023 0.000 2.081 187 R HA -0.128 4.214 4.340 0.003 0.000 0.235 187 R C 2.439 178.723 176.300 -0.026 0.000 1.131 187 R CA 0.962 57.044 56.100 -0.030 0.000 0.960 187 R CB -0.147 30.137 30.300 -0.026 0.000 0.856 187 R HN 0.191 nan 8.270 nan 0.000 0.436 188 L N 0.359 121.602 121.223 0.033 0.000 2.156 188 L HA -0.110 4.232 4.340 0.003 0.000 0.208 188 L C 2.568 179.516 176.870 0.130 0.000 1.095 188 L CA 1.338 56.248 54.840 0.116 0.000 0.770 188 L CB -0.255 41.926 42.059 0.204 0.000 0.914 188 L HN 0.287 nan 8.230 nan 0.000 0.439 189 S N -0.375 115.368 115.700 0.073 0.000 2.414 189 S HA -0.074 4.398 4.470 0.003 0.000 0.227 189 S C 1.937 176.552 174.600 0.024 0.000 1.022 189 S CA 0.500 58.742 58.200 0.070 0.000 0.958 189 S CB -0.453 62.772 63.200 0.040 0.000 0.797 189 S HN 0.345 nan 8.310 nan 0.000 0.493 190 L N 0.551 121.760 121.223 -0.023 0.000 2.141 190 L HA 0.039 4.381 4.340 0.003 0.000 0.209 190 L C 2.620 179.408 176.870 -0.136 0.000 1.094 190 L CA 0.940 55.742 54.840 -0.063 0.000 0.763 190 L CB -0.512 41.505 42.059 -0.070 0.000 0.908 190 L HN 0.368 nan 8.230 nan 0.000 0.437 191 L N -1.557 119.539 121.223 -0.212 0.000 2.072 191 L HA -0.106 4.236 4.340 0.003 0.000 0.205 191 L C 0.270 176.728 176.870 -0.686 0.000 1.079 191 L CA 1.080 55.582 54.840 -0.562 0.000 0.752 191 L CB 0.043 41.595 42.059 -0.844 0.000 0.906 191 L HN 0.313 nan 8.230 nan 0.000 0.436 192 W N -0.750 120.551 121.300 0.001 0.000 2.687 192 W HA 0.287 4.949 4.660 0.003 0.000 0.328 192 W C -2.063 174.455 176.519 -0.003 0.000 1.012 192 W CA -1.451 55.894 57.345 -0.000 0.000 1.262 192 W CB 0.587 30.048 29.460 0.002 0.000 1.331 192 W HN -0.133 nan 8.180 nan 0.000 0.433 193 P HA -0.141 nan 4.420 nan 0.000 0.223 193 P C 0.984 178.348 177.300 0.106 0.000 1.151 193 P CA 1.481 64.645 63.100 0.108 0.000 0.787 193 P CB 0.604 32.347 31.700 0.071 0.000 0.788 194 D N -0.373 120.109 120.400 0.137 0.000 2.204 194 D HA -0.177 4.465 4.640 0.003 0.000 0.189 194 D C 1.832 178.167 176.300 0.058 0.000 1.006 194 D CA 2.594 56.641 54.000 0.078 0.000 0.855 194 D CB -0.908 39.921 40.800 0.049 0.000 0.946 194 D HN 0.250 nan 8.370 nan 0.000 0.448 195 G N -0.515 108.335 108.800 0.083 0.000 2.194 195 G HA2 -0.286 3.676 3.960 0.003 0.000 0.236 195 G HA3 -0.286 3.676 3.960 0.003 0.000 0.236 195 G C 0.049 174.963 174.900 0.023 0.000 0.987 195 G CA 0.319 45.453 45.100 0.057 0.000 0.635 195 G HN 0.555 nan 8.290 nan 0.000 0.520 196 K N 1.075 121.466 120.400 -0.016 0.000 2.284 196 K HA 0.643 4.965 4.320 0.003 0.000 0.287 196 K C 0.031 176.547 176.600 -0.139 0.000 1.081 196 K CA -0.768 55.475 56.287 -0.072 0.000 0.910 196 K CB 0.951 33.396 32.500 -0.091 0.000 1.088 196 K HN 0.210 nan 8.250 nan 0.000 0.478 197 L N 4.491 125.657 121.223 -0.095 0.000 2.589 197 L HA 0.107 4.449 4.340 0.003 0.000 0.244 197 L C 0.689 177.486 176.870 -0.121 0.000 1.159 197 L CA -0.795 53.978 54.840 -0.111 0.000 1.074 197 L CB 0.380 42.437 42.059 -0.003 0.000 1.391 197 L HN 0.846 nan 8.230 nan 0.000 0.423 198 T N -2.067 112.370 114.554 -0.194 0.000 2.856 198 T HA -0.044 4.308 4.350 0.003 0.000 0.329 198 T C 1.210 175.845 174.700 -0.109 0.000 1.094 198 T CA -0.295 61.716 62.100 -0.149 0.000 1.112 198 T CB 1.187 69.943 68.868 -0.187 0.000 1.009 198 T HN 0.319 nan 8.240 nan 0.000 0.550 199 L N 3.396 124.578 121.223 -0.067 0.000 1.955 199 L HA 0.081 4.423 4.340 0.003 0.000 0.213 199 L C -0.479 176.368 176.870 -0.038 0.000 1.072 199 L CA 2.061 56.879 54.840 -0.037 0.000 0.755 199 L CB -1.508 40.534 42.059 -0.028 0.000 0.888 199 L HN 0.669 nan 8.230 nan 0.000 0.432 200 P HA -0.190 nan 4.420 nan 0.000 0.218 200 P C 1.532 178.820 177.300 -0.021 0.000 1.148 200 P CA 1.589 64.671 63.100 -0.030 0.000 0.822 200 P CB -0.151 31.527 31.700 -0.037 0.000 0.784 201 R N -0.333 120.098 120.500 -0.114 0.000 2.070 201 R HA -0.071 4.271 4.340 0.003 0.000 0.233 201 R C 2.421 178.774 176.300 0.087 0.000 1.137 201 R CA 1.302 57.285 56.100 -0.195 0.000 0.945 201 R CB -1.149 28.668 30.300 -0.805 0.000 0.845 201 R HN 0.025 nan 8.270 nan 0.000 0.430 202 V N 0.856 120.796 119.914 0.043 0.000 2.427 202 V HA -0.239 3.883 4.120 0.003 0.000 0.248 202 V C 2.021 178.203 176.094 0.148 0.000 1.051 202 V CA 1.783 64.178 62.300 0.158 0.000 1.048 202 V CB -0.346 31.542 31.823 0.109 0.000 0.666 202 V HN 0.361 nan 8.190 nan 0.000 0.456 203 E N -0.196 120.057 120.200 0.089 0.000 2.086 203 E HA -0.341 4.011 4.350 0.003 0.000 0.205 203 E C 2.211 178.869 176.600 0.097 0.000 1.027 203 E CA 2.146 58.589 56.400 0.072 0.000 0.830 203 E CB -0.161 29.560 29.700 0.036 0.000 0.751 203 E HN 0.664 nan 8.360 nan 0.000 0.456 204 Q N -1.389 118.486 119.800 0.127 0.000 2.437 204 Q HA -0.008 4.333 4.340 0.003 0.000 0.210 204 Q C 0.925 176.996 176.000 0.119 0.000 0.972 204 Q CA 0.830 56.705 55.803 0.120 0.000 0.903 204 Q CB 0.351 29.176 28.738 0.144 0.000 0.967 204 Q HN 0.234 nan 8.270 nan 0.000 0.486 205 A N -0.202 122.707 122.820 0.148 0.000 2.564 205 A HA 0.319 4.641 4.320 0.003 0.000 0.279 205 A C -0.035 177.637 177.584 0.146 0.000 1.232 205 A CA -0.252 51.861 52.037 0.127 0.000 0.950 205 A CB 0.821 19.901 19.000 0.134 0.000 1.138 205 A HN 0.076 nan 8.150 nan 0.000 0.526 206 V N 1.395 121.396 119.914 0.147 0.000 2.732 206 V HA 0.436 4.558 4.120 0.003 0.000 0.310 206 V C -0.452 175.711 176.094 0.116 0.000 1.053 206 V CA -0.551 61.855 62.300 0.177 0.000 0.957 206 V CB 1.950 33.868 31.823 0.158 0.000 1.018 206 V HN 0.820 nan 8.190 nan 0.000 0.452 207 N N 0.575 119.350 118.700 0.124 0.000 2.229 207 N HA 0.435 5.177 4.740 0.003 0.000 0.298 207 N C -1.467 174.004 175.510 -0.065 0.000 1.114 207 N CA -0.876 52.207 53.050 0.055 0.000 0.776 207 N CB 1.864 40.406 38.487 0.090 0.000 1.501 207 N HN 0.483 nan 8.380 nan 0.000 0.474 208 D N 0.974 121.357 120.400 -0.028 0.000 2.336 208 D HA 0.437 5.079 4.640 0.003 0.000 0.249 208 D C -0.955 175.312 176.300 -0.056 0.000 1.213 208 D CA -0.379 53.600 54.000 -0.033 0.000 0.870 208 D CB 0.615 41.486 40.800 0.118 0.000 1.076 208 D HN 0.719 nan 8.370 nan 0.000 0.483 209 A N 3.500 126.242 122.820 -0.131 0.000 3.453 209 A HA 0.618 4.940 4.320 0.003 0.000 0.262 209 A C 0.065 177.600 177.584 -0.082 0.000 1.026 209 A CA -0.309 51.697 52.037 -0.052 0.000 0.938 209 A CB 0.080 19.119 19.000 0.065 0.000 1.246 209 A HN 0.625 nan 8.150 nan 0.000 0.546 210 A N 0.387 123.095 122.820 -0.188 0.000 2.332 210 A HA 0.609 4.930 4.320 0.003 0.000 0.258 210 A C -0.165 177.140 177.584 -0.466 0.000 1.087 210 A CA -0.076 51.728 52.037 -0.388 0.000 0.802 210 A CB 0.108 18.767 19.000 -0.568 0.000 1.042 210 A HN 1.049 nan 8.150 nan 0.000 0.489 211 H N 0.229 118.877 119.070 -0.703 0.000 2.646 211 H HA 0.631 5.189 4.556 0.003 0.000 0.328 211 H C -1.436 173.374 175.328 -0.863 0.000 0.998 211 H CA -0.528 55.179 56.048 -0.568 0.000 1.225 211 H CB 0.518 30.096 29.762 -0.307 0.000 1.457 211 H HN 0.456 nan 8.280 nan 0.000 0.505 212 F N 1.796 121.380 119.950 -0.611 0.000 2.541 212 F HA 0.420 4.950 4.527 0.005 0.000 0.331 212 F C 0.813 176.260 175.800 -0.588 0.000 1.057 212 F CA -0.755 56.827 58.000 -0.696 0.000 0.975 212 F CB 1.984 40.713 39.000 -0.451 0.000 1.246 212 F HN 0.538 nan 8.300 nan 0.000 0.484 213 T N -2.128 112.410 114.554 -0.026 0.000 2.952 213 T HA 0.394 4.745 4.350 0.003 0.000 0.286 213 T C -2.295 172.506 174.700 0.168 0.000 1.024 213 T CA -2.289 59.895 62.100 0.141 0.000 1.029 213 T CB 1.886 70.966 68.868 0.352 0.000 1.094 213 T HN 0.228 nan 8.240 nan 0.000 0.515 214 P HA 0.038 nan 4.420 nan 0.000 0.221 214 P C 1.068 178.411 177.300 0.072 0.000 1.145 214 P CA 0.995 64.061 63.100 -0.056 0.000 0.795 214 P CB -0.197 31.344 31.700 -0.265 0.000 0.775 215 F N -1.231 118.846 119.950 0.210 0.000 2.134 215 F HA -0.209 4.320 4.527 0.002 0.000 0.299 215 F C 2.675 178.529 175.800 0.091 0.000 1.097 215 F CA 1.090 59.152 58.000 0.104 0.000 1.264 215 F CB -1.067 37.933 39.000 0.001 0.000 1.001 215 F HN 0.114 nan 8.300 nan 0.000 0.479 216 H N -1.790 117.444 119.070 0.273 0.000 2.390 216 H HA -0.276 4.281 4.556 0.002 0.000 0.298 216 H C 2.004 177.412 175.328 0.134 0.000 1.106 216 H CA 1.940 58.099 56.048 0.184 0.000 1.297 216 H CB -0.647 29.256 29.762 0.235 0.000 1.375 216 H HN 0.465 nan 8.280 nan 0.000 0.509 217 W N 2.176 123.522 121.300 0.076 0.000 2.380 217 W HA -0.202 4.459 4.660 0.001 0.000 0.317 217 W C 2.710 179.232 176.519 0.005 0.000 1.196 217 W CA 2.205 59.542 57.345 -0.012 0.000 1.307 217 W CB -0.770 28.676 29.460 -0.023 0.000 1.157 217 W HN 0.009 nan 8.180 nan 0.000 0.483 218 V N -0.058 119.849 119.914 -0.012 0.000 2.332 218 V HA -0.306 3.815 4.120 0.003 0.000 0.248 218 V C 1.907 177.903 176.094 -0.164 0.000 1.055 218 V CA 2.633 64.794 62.300 -0.233 0.000 1.038 218 V CB -1.257 30.535 31.823 -0.051 0.000 0.651 218 V HN 0.073 nan 8.190 nan 0.000 0.450 219 D N 1.647 122.015 120.400 -0.053 0.000 2.106 219 D HA -0.150 4.491 4.640 0.003 0.000 0.191 219 D C 2.377 178.625 176.300 -0.086 0.000 0.997 219 D CA 2.374 56.334 54.000 -0.067 0.000 0.834 219 D CB -0.764 40.003 40.800 -0.054 0.000 0.956 219 D HN 0.623 nan 8.370 nan 0.000 0.448 220 A N 0.526 123.301 122.820 -0.075 0.000 1.948 220 A HA -0.174 4.148 4.320 0.003 0.000 0.220 220 A C 2.396 179.903 177.584 -0.128 0.000 1.177 220 A CA 1.178 53.169 52.037 -0.076 0.000 0.636 220 A CB -0.791 18.183 19.000 -0.044 0.000 0.815 220 A HN 0.225 nan 8.150 nan 0.000 0.449 221 L N -0.843 120.236 121.223 -0.240 0.000 1.961 221 L HA -0.185 4.157 4.340 0.003 0.000 0.210 221 L C 2.568 179.344 176.870 -0.157 0.000 1.072 221 L CA 1.341 56.026 54.840 -0.257 0.000 0.749 221 L CB -0.861 40.923 42.059 -0.458 0.000 0.889 221 L HN 0.351 nan 8.230 nan 0.000 0.432 222 L N -0.655 120.480 121.223 -0.146 0.000 2.085 222 L HA -0.298 4.043 4.340 0.003 0.000 0.218 222 L C 2.266 179.099 176.870 -0.062 0.000 1.080 222 L CA 1.641 56.427 54.840 -0.090 0.000 0.776 222 L CB -0.401 41.610 42.059 -0.080 0.000 0.891 222 L HN 0.412 nan 8.230 nan 0.000 0.437 223 M N -0.822 118.741 119.600 -0.062 0.000 2.530 223 M HA 0.164 4.645 4.480 0.003 0.000 0.231 223 M C 1.277 177.556 176.300 -0.034 0.000 1.180 223 M CA 0.457 55.733 55.300 -0.040 0.000 0.985 223 M CB 0.259 32.839 32.600 -0.033 0.000 1.623 223 M HN 0.353 nan 8.290 nan 0.000 0.475 224 G N 1.745 110.519 108.800 -0.044 0.000 2.244 224 G HA2 -0.298 3.664 3.960 0.003 0.000 0.274 224 G HA3 -0.298 3.664 3.960 0.003 0.000 0.274 224 G C -0.089 174.794 174.900 -0.030 0.000 1.002 224 G CA 0.444 45.523 45.100 -0.034 0.000 0.740 224 G HN 0.536 nan 8.290 nan 0.000 0.516 225 K N 0.872 121.256 120.400 -0.028 0.000 2.250 225 K HA 0.395 4.716 4.320 0.003 0.000 0.285 225 K C 1.562 178.158 176.600 -0.007 0.000 1.097 225 K CA 0.346 56.625 56.287 -0.013 0.000 0.913 225 K CB 1.060 33.558 32.500 -0.003 0.000 1.179 225 K HN 0.318 nan 8.250 nan 0.000 0.462 226 S N 3.165 118.863 115.700 -0.003 0.000 2.371 226 S HA -0.151 4.321 4.470 0.003 0.000 0.221 226 S C 1.937 176.563 174.600 0.042 0.000 1.036 226 S CA 0.613 58.822 58.200 0.016 0.000 0.965 226 S CB -0.005 63.198 63.200 0.005 0.000 0.845 226 S HN 0.611 nan 8.310 nan 0.000 0.475 227 K N 1.309 121.730 120.400 0.036 0.000 2.074 227 K HA -0.181 4.141 4.320 0.003 0.000 0.209 227 K C 2.568 179.218 176.600 0.084 0.000 1.048 227 K CA 1.507 57.828 56.287 0.056 0.000 0.926 227 K CB -0.280 32.243 32.500 0.038 0.000 0.713 227 K HN 0.475 nan 8.250 nan 0.000 0.444 228 R N 0.294 120.833 120.500 0.065 0.000 2.083 228 R HA -0.178 4.164 4.340 0.003 0.000 0.237 228 R C 2.124 178.453 176.300 0.048 0.000 1.137 228 R CA 1.668 57.801 56.100 0.056 0.000 0.951 228 R CB -0.466 29.851 30.300 0.029 0.000 0.851 228 R HN 0.281 nan 8.270 nan 0.000 0.434 229 A N 1.319 124.179 122.820 0.066 0.000 1.859 229 A HA -0.195 4.127 4.320 0.003 0.000 0.217 229 A C 2.264 179.959 177.584 0.184 0.000 1.198 229 A CA 1.797 53.926 52.037 0.153 0.000 0.629 229 A CB -0.919 18.164 19.000 0.138 0.000 0.830 229 A HN 0.406 nan 8.150 nan 0.000 0.446 230 L N -1.433 119.883 121.223 0.154 0.000 2.189 230 L HA -0.250 4.092 4.340 0.003 0.000 0.214 230 L C 2.619 179.549 176.870 0.099 0.000 1.097 230 L CA 1.910 56.830 54.840 0.133 0.000 0.764 230 L CB -0.740 41.388 42.059 0.115 0.000 0.900 230 L HN 0.693 nan 8.230 nan 0.000 0.436 231 H N 0.392 119.457 119.070 -0.007 0.000 2.333 231 H HA -0.086 4.471 4.556 0.003 0.000 0.302 231 H C 2.211 177.465 175.328 -0.124 0.000 1.075 231 H CA 1.543 57.572 56.048 -0.032 0.000 1.348 231 H CB 0.065 29.813 29.762 -0.022 0.000 1.393 231 H HN 0.128 nan 8.280 nan 0.000 0.509 232 I N 0.137 120.538 120.570 -0.281 0.000 2.163 232 I HA -0.281 3.891 4.170 0.003 0.000 0.243 232 I C 2.323 178.282 176.117 -0.262 0.000 1.085 232 I CA 1.101 62.072 61.300 -0.548 0.000 1.347 232 I CB -0.420 37.220 38.000 -0.599 0.000 1.044 232 I HN 0.321 nan 8.210 nan 0.000 0.408 233 L N 0.361 121.478 121.223 -0.176 0.000 1.989 233 L HA -0.288 4.054 4.340 0.003 0.000 0.211 233 L C 2.752 179.468 176.870 -0.257 0.000 1.071 233 L CA 1.836 56.568 54.840 -0.180 0.000 0.749 233 L CB -0.751 41.279 42.059 -0.049 0.000 0.890 233 L HN 0.435 nan 8.230 nan 0.000 0.431 234 Q N -0.636 119.032 119.800 -0.219 0.000 2.234 234 Q HA -0.243 4.099 4.340 0.003 0.000 0.206 234 Q C 2.048 177.865 176.000 -0.305 0.000 0.980 234 Q CA 1.347 56.991 55.803 -0.266 0.000 0.869 234 Q CB 0.178 28.823 28.738 -0.154 0.000 0.912 234 Q HN 0.511 nan 8.270 nan 0.000 0.436 235 Q N -0.011 119.629 119.800 -0.268 0.000 2.204 235 Q HA 0.052 4.394 4.340 0.003 0.000 0.198 235 Q C 2.206 178.084 176.000 -0.204 0.000 0.946 235 Q CA 0.421 56.096 55.803 -0.213 0.000 0.859 235 Q CB 0.024 28.688 28.738 -0.124 0.000 0.946 235 Q HN 0.425 nan 8.270 nan 0.000 0.474 236 L N 0.250 121.355 121.223 -0.197 0.000 2.131 236 L HA -0.171 4.171 4.340 0.003 0.000 0.210 236 L C 2.611 179.337 176.870 -0.240 0.000 1.092 236 L CA 1.003 55.752 54.840 -0.153 0.000 0.759 236 L CB -0.192 41.827 42.059 -0.066 0.000 0.903 236 L HN 0.182 nan 8.230 nan 0.000 0.435 237 R N 0.047 120.178 120.500 -0.615 0.000 2.061 237 R HA -0.118 4.224 4.340 0.003 0.000 0.230 237 R C 2.188 178.233 176.300 -0.424 0.000 1.140 237 R CA 1.261 56.822 56.100 -0.898 0.000 0.940 237 R CB -0.230 29.282 30.300 -1.314 0.000 0.839 237 R HN 0.290 nan 8.270 nan 0.000 0.429 238 L N 0.379 121.403 121.223 -0.333 0.000 2.456 238 L HA -0.098 4.243 4.340 0.003 0.000 0.224 238 L C 1.525 178.314 176.870 -0.135 0.000 1.148 238 L CA 1.068 55.784 54.840 -0.207 0.000 0.825 238 L CB -0.376 41.582 42.059 -0.170 0.000 0.937 238 L HN 0.285 nan 8.230 nan 0.000 0.450 239 E N 0.449 120.572 120.200 -0.129 0.000 2.481 239 E HA 0.055 4.407 4.350 0.003 0.000 0.195 239 E C 0.967 177.543 176.600 -0.041 0.000 1.047 239 E CA 0.298 56.658 56.400 -0.067 0.000 0.867 239 E CB 0.178 29.838 29.700 -0.067 0.000 0.858 239 E HN 0.497 nan 8.360 nan 0.000 0.513 240 G N 1.930 110.697 108.800 -0.055 0.000 2.385 240 G HA2 -0.255 3.707 3.960 0.003 0.000 0.294 240 G HA3 -0.255 3.707 3.960 0.003 0.000 0.294 240 G C -0.083 174.852 174.900 0.058 0.000 1.070 240 G CA 0.368 45.471 45.100 0.006 0.000 1.172 240 G HN 0.160 nan 8.290 nan 0.000 0.516 241 S N 0.391 116.157 115.700 0.109 0.000 2.565 241 S HA 0.358 4.830 4.470 0.003 0.000 0.274 241 S C 0.701 175.374 174.600 0.122 0.000 1.309 241 S CA -0.630 57.630 58.200 0.100 0.000 1.043 241 S CB 0.702 63.948 63.200 0.076 0.000 0.939 241 S HN 0.436 nan 8.310 nan 0.000 0.504 242 E N 3.770 123.989 120.200 0.031 0.000 2.415 242 E HA 0.045 4.397 4.350 0.003 0.000 0.260 242 E C -1.756 174.781 176.600 -0.105 0.000 1.016 242 E CA -1.436 54.957 56.400 -0.011 0.000 0.924 242 E CB 0.428 30.116 29.700 -0.021 0.000 0.961 242 E HN 0.373 nan 8.360 nan 0.000 0.459 243 P HA -0.082 nan 4.420 nan 0.000 0.225 243 P C 1.326 178.435 177.300 -0.318 0.000 1.156 243 P CA 0.363 63.174 63.100 -0.481 0.000 0.787 243 P CB 0.276 31.535 31.700 -0.735 0.000 0.802 244 V N -0.115 119.684 119.914 -0.191 0.000 2.392 244 V HA -0.254 3.868 4.120 0.003 0.000 0.249 244 V C 2.269 178.297 176.094 -0.110 0.000 1.059 244 V CA 1.661 63.885 62.300 -0.127 0.000 1.051 244 V CB -1.157 30.619 31.823 -0.077 0.000 0.658 244 V HN 0.099 nan 8.190 nan 0.000 0.455 245 I N -0.524 119.979 120.570 -0.113 0.000 2.252 245 I HA -0.219 3.953 4.170 0.003 0.000 0.245 245 I C 2.339 178.392 176.117 -0.107 0.000 1.102 245 I CA 1.403 62.646 61.300 -0.095 0.000 1.385 245 I CB -0.301 37.642 38.000 -0.096 0.000 1.064 245 I HN 0.258 nan 8.210 nan 0.000 0.414 246 L N 0.204 121.326 121.223 -0.169 0.000 2.017 246 L HA -0.232 4.110 4.340 0.003 0.000 0.208 246 L C 2.602 179.472 176.870 -0.002 0.000 1.073 246 L CA 1.476 56.224 54.840 -0.155 0.000 0.745 246 L CB -0.797 40.990 42.059 -0.453 0.000 0.894 246 L HN 0.289 nan 8.230 nan 0.000 0.432 247 L N -0.525 120.657 121.223 -0.068 0.000 2.013 247 L HA -0.236 4.106 4.340 0.003 0.000 0.212 247 L C 2.997 179.885 176.870 0.030 0.000 1.073 247 L CA 1.350 56.188 54.840 -0.003 0.000 0.753 247 L CB -0.713 41.313 42.059 -0.055 0.000 0.890 247 L HN 0.313 nan 8.230 nan 0.000 0.432 248 R N -0.109 120.393 120.500 0.005 0.000 2.092 248 R HA -0.084 4.258 4.340 0.003 0.000 0.231 248 R C 2.325 178.655 176.300 0.050 0.000 1.119 248 R CA 1.863 57.976 56.100 0.021 0.000 0.970 248 R CB -1.082 29.224 30.300 0.009 0.000 0.864 248 R HN 0.549 nan 8.270 nan 0.000 0.440 249 T N 0.048 114.634 114.554 0.053 0.000 2.896 249 T HA -0.076 4.276 4.350 0.003 0.000 0.263 249 T C 1.977 176.748 174.700 0.118 0.000 1.050 249 T CA 0.604 62.756 62.100 0.087 0.000 1.140 249 T CB -0.374 68.493 68.868 -0.002 0.000 0.877 249 T HN 0.079 nan 8.240 nan 0.000 0.457 250 L N 1.383 122.699 121.223 0.154 0.000 2.127 250 L HA -0.060 4.282 4.340 0.003 0.000 0.211 250 L C 2.708 179.599 176.870 0.035 0.000 1.089 250 L CA 1.877 56.763 54.840 0.077 0.000 0.757 250 L CB -0.797 41.338 42.059 0.127 0.000 0.899 250 L HN 0.393 nan 8.230 nan 0.000 0.434 251 Q N -0.763 119.068 119.800 0.052 0.000 2.083 251 Q HA -0.216 4.126 4.340 0.003 0.000 0.198 251 Q C 2.364 178.386 176.000 0.037 0.000 0.969 251 Q CA 1.296 57.119 55.803 0.033 0.000 0.838 251 Q CB -0.132 28.624 28.738 0.030 0.000 0.900 251 Q HN 0.475 nan 8.270 nan 0.000 0.436 252 R N -0.050 120.485 120.500 0.058 0.000 2.117 252 R HA -0.156 4.186 4.340 0.003 0.000 0.243 252 R C 2.155 178.485 176.300 0.050 0.000 1.143 252 R CA 1.645 57.784 56.100 0.066 0.000 0.968 252 R CB 0.032 30.392 30.300 0.101 0.000 0.863 252 R HN 0.342 nan 8.270 nan 0.000 0.444 253 E N 0.271 120.496 120.200 0.041 0.000 2.086 253 E HA -0.117 4.235 4.350 0.003 0.000 0.190 253 E C 1.957 178.553 176.600 -0.007 0.000 0.975 253 E CA 0.596 57.006 56.400 0.017 0.000 0.813 253 E CB -0.191 29.511 29.700 0.004 0.000 0.768 253 E HN 0.177 nan 8.360 nan 0.000 0.457 254 L N 0.826 122.040 121.223 -0.015 0.000 2.141 254 L HA -0.067 4.274 4.340 0.003 0.000 0.209 254 L C 2.137 178.998 176.870 -0.014 0.000 1.094 254 L CA 1.063 55.888 54.840 -0.025 0.000 0.763 254 L CB -0.153 41.888 42.059 -0.030 0.000 0.908 254 L HN 0.049 nan 8.230 nan 0.000 0.437 255 L N -1.401 119.820 121.223 -0.004 0.000 2.131 255 L HA -0.146 4.196 4.340 0.003 0.000 0.206 255 L C 2.432 179.295 176.870 -0.011 0.000 1.087 255 L CA 0.942 55.781 54.840 -0.002 0.000 0.767 255 L CB -0.485 41.580 42.059 0.010 0.000 0.917 255 L HN 0.356 nan 8.230 nan 0.000 0.441 256 L N 0.038 121.252 121.223 -0.015 0.000 2.017 256 L HA -0.220 4.122 4.340 0.003 0.000 0.208 256 L C 2.438 179.269 176.870 -0.065 0.000 1.073 256 L CA 1.587 56.395 54.840 -0.053 0.000 0.745 256 L CB -0.327 41.709 42.059 -0.037 0.000 0.894 256 L HN 0.082 nan 8.230 nan 0.000 0.432 257 L N -1.445 119.759 121.223 -0.031 0.000 1.997 257 L HA -0.307 4.034 4.340 0.003 0.000 0.216 257 L C 2.523 179.378 176.870 -0.026 0.000 1.074 257 L CA 1.733 56.560 54.840 -0.021 0.000 0.763 257 L CB -0.848 41.201 42.059 -0.016 0.000 0.890 257 L HN 0.164 nan 8.230 nan 0.000 0.434 258 V N 0.294 120.195 119.914 -0.022 0.000 2.250 258 V HA -0.372 3.749 4.120 0.003 0.000 0.250 258 V C 2.262 178.344 176.094 -0.019 0.000 1.060 258 V CA 2.482 64.772 62.300 -0.016 0.000 1.030 258 V CB -0.705 31.111 31.823 -0.011 0.000 0.643 258 V HN 0.537 nan 8.190 nan 0.000 0.445 259 N N -0.687 117.994 118.700 -0.033 0.000 2.354 259 N HA -0.032 4.710 4.740 0.003 0.000 0.179 259 N C 1.583 177.065 175.510 -0.047 0.000 1.021 259 N CA 1.068 54.101 53.050 -0.029 0.000 0.887 259 N CB -0.129 38.348 38.487 -0.016 0.000 0.974 259 N HN 0.460 nan 8.380 nan 0.000 0.437 260 L N 0.012 121.179 121.223 -0.093 0.000 2.007 260 L HA -0.078 4.263 4.340 0.003 0.000 0.205 260 L C 2.301 179.146 176.870 -0.041 0.000 1.073 260 L CA 0.977 55.764 54.840 -0.088 0.000 0.744 260 L CB -0.539 41.463 42.059 -0.095 0.000 0.898 260 L HN 0.096 nan 8.230 nan 0.000 0.435 261 K N 0.422 120.806 120.400 -0.027 0.000 2.107 261 K HA -0.245 4.077 4.320 0.003 0.000 0.211 261 K C 2.179 178.781 176.600 0.004 0.000 1.049 261 K CA 1.675 57.955 56.287 -0.012 0.000 0.927 261 K CB -0.106 32.389 32.500 -0.007 0.000 0.714 261 K HN 0.113 nan 8.250 nan 0.000 0.452 262 R N -0.150 120.357 120.500 0.012 0.000 2.075 262 R HA -0.138 4.203 4.340 0.003 0.000 0.230 262 R C 2.499 178.843 176.300 0.072 0.000 1.140 262 R CA 2.163 58.285 56.100 0.037 0.000 0.928 262 R CB -0.439 29.877 30.300 0.027 0.000 0.834 262 R HN 0.397 nan 8.270 nan 0.000 0.429 263 Q N 0.417 120.248 119.800 0.052 0.000 2.297 263 Q HA -0.116 4.225 4.340 0.003 0.000 0.208 263 Q C 1.978 178.030 176.000 0.086 0.000 0.981 263 Q CA 1.561 57.408 55.803 0.074 0.000 0.876 263 Q CB -0.092 28.673 28.738 0.044 0.000 0.921 263 Q HN 0.350 nan 8.270 nan 0.000 0.446 264 S N -0.169 115.548 115.700 0.028 0.000 2.507 264 S HA -0.030 4.442 4.470 0.003 0.000 0.235 264 S C 1.880 176.478 174.600 -0.003 0.000 0.988 264 S CA 0.631 58.822 58.200 -0.015 0.000 0.944 264 S CB -0.014 63.156 63.200 -0.050 0.000 0.762 264 S HN 0.389 nan 8.310 nan 0.000 0.526 265 A N 1.408 124.244 122.820 0.026 0.000 1.930 265 A HA 0.017 4.339 4.320 0.003 0.000 0.215 265 A C 2.135 179.644 177.584 -0.125 0.000 1.176 265 A CA 1.090 53.090 52.037 -0.062 0.000 0.632 265 A CB -0.741 18.195 19.000 -0.107 0.000 0.819 265 A HN 0.749 nan 8.150 nan 0.000 0.445 266 H N -0.442 118.615 119.070 -0.022 0.000 2.370 266 H HA 0.037 4.595 4.556 0.003 0.000 0.304 266 H C 0.572 175.886 175.328 -0.024 0.000 1.055 266 H CA 1.470 57.507 56.048 -0.019 0.000 1.373 266 H CB 0.009 29.763 29.762 -0.014 0.000 1.423 266 H HN 0.590 nan 8.280 nan 0.000 0.533 267 T N -0.117 114.496 114.554 0.098 0.000 2.908 267 T HA 0.426 4.778 4.350 0.003 0.000 0.290 267 T C -2.773 171.918 174.700 -0.015 0.000 1.034 267 T CA -2.162 59.957 62.100 0.031 0.000 1.010 267 T CB 2.652 71.535 68.868 0.025 0.000 1.068 267 T HN -0.128 nan 8.240 nan 0.000 0.481 268 P HA 0.215 nan 4.420 nan 0.000 0.273 268 P C 0.949 178.186 177.300 -0.104 0.000 1.250 268 P CA -0.823 62.247 63.100 -0.050 0.000 0.793 268 P CB 0.428 32.108 31.700 -0.033 0.000 1.011 269 L N 1.276 122.419 121.223 -0.133 0.000 1.989 269 L HA -0.137 4.205 4.340 0.003 0.000 0.211 269 L C 2.402 179.027 176.870 -0.407 0.000 1.071 269 L CA 1.929 56.599 54.840 -0.283 0.000 0.749 269 L CB -0.979 40.960 42.059 -0.201 0.000 0.890 269 L HN 0.290 nan 8.230 nan 0.000 0.431 270 R N -1.078 119.327 120.500 -0.158 0.000 2.096 270 R HA -0.126 4.216 4.340 0.003 0.000 0.235 270 R C 2.132 178.433 176.300 0.002 0.000 1.127 270 R CA 1.248 57.343 56.100 -0.009 0.000 0.968 270 R CB -0.417 29.916 30.300 0.056 0.000 0.861 270 R HN 0.544 nan 8.270 nan 0.000 0.440 271 A N 0.653 123.452 122.820 -0.034 0.000 1.969 271 A HA -0.086 4.236 4.320 0.003 0.000 0.218 271 A C 2.074 179.657 177.584 -0.002 0.000 1.169 271 A CA 0.868 52.901 52.037 -0.006 0.000 0.635 271 A CB -0.298 18.694 19.000 -0.014 0.000 0.810 271 A HN 0.202 nan 8.150 nan 0.000 0.445 272 L N -1.721 119.461 121.223 -0.067 0.000 2.027 272 L HA -0.133 4.209 4.340 0.003 0.000 0.206 272 L C 2.414 179.364 176.870 0.134 0.000 1.074 272 L CA 1.157 55.992 54.840 -0.008 0.000 0.745 272 L CB -0.597 41.379 42.059 -0.138 0.000 0.898 272 L HN 0.351 nan 8.230 nan 0.000 0.433 273 F N 0.615 120.627 119.950 0.104 0.000 2.126 273 F HA -0.260 4.268 4.527 0.002 0.000 0.299 273 F C 2.423 178.276 175.800 0.088 0.000 1.096 273 F CA 1.059 59.115 58.000 0.093 0.000 1.255 273 F CB -0.909 38.125 39.000 0.057 0.000 0.997 273 F HN 0.176 nan 8.300 nan 0.000 0.479 274 D N 0.171 120.712 120.400 0.235 0.000 2.084 274 D HA -0.146 4.495 4.640 0.003 0.000 0.194 274 D C 2.280 178.625 176.300 0.075 0.000 0.990 274 D CA 1.043 55.115 54.000 0.121 0.000 0.826 274 D CB -0.416 40.428 40.800 0.074 0.000 0.971 274 D HN 0.192 nan 8.370 nan 0.000 0.453 275 K N -0.056 120.372 120.400 0.047 0.000 2.107 275 K HA -0.191 4.131 4.320 0.003 0.000 0.211 275 K C 1.779 178.298 176.600 -0.135 0.000 1.049 275 K CA 1.236 57.484 56.287 -0.066 0.000 0.927 275 K CB -0.171 32.261 32.500 -0.114 0.000 0.714 275 K HN 0.431 nan 8.250 nan 0.000 0.452 276 H N -0.449 118.654 119.070 0.055 0.000 2.575 276 H HA 0.171 4.729 4.556 0.004 0.000 0.267 276 H C -0.177 175.175 175.328 0.040 0.000 0.966 276 H CA 0.092 56.173 56.048 0.056 0.000 1.165 276 H CB 0.521 30.337 29.762 0.091 0.000 1.433 276 H HN 0.119 nan 8.280 nan 0.000 0.544 277 R N 0.418 120.985 120.500 0.112 0.000 3.144 277 R HA -0.111 4.231 4.340 0.003 0.000 0.255 277 R C -1.005 175.318 176.300 0.038 0.000 0.949 277 R CA -0.027 56.088 56.100 0.024 0.000 0.649 277 R CB -1.888 28.388 30.300 -0.040 0.000 1.229 277 R HN -0.054 nan 8.270 nan 0.000 0.440 278 V N 2.338 122.309 119.914 0.094 0.000 2.334 278 V HA 0.123 4.245 4.120 0.003 0.000 0.267 278 V C 0.702 176.839 176.094 0.072 0.000 1.040 278 V CA -0.376 61.978 62.300 0.091 0.000 0.866 278 V CB 0.251 32.117 31.823 0.072 0.000 1.019 278 V HN 0.352 nan 8.190 nan 0.000 0.468 279 W N 4.367 125.628 121.300 -0.065 0.000 2.711 279 W HA -0.106 4.556 4.660 0.003 0.000 0.323 279 W C 1.729 178.185 176.519 -0.105 0.000 1.012 279 W CA 0.376 57.675 57.345 -0.077 0.000 1.223 279 W CB 0.418 29.823 29.460 -0.092 0.000 1.120 279 W HN 0.598 nan 8.180 nan 0.000 0.550 280 Q N 2.524 122.426 119.800 0.171 0.000 2.084 280 Q HA -0.246 4.096 4.340 0.003 0.000 0.202 280 Q C 1.833 177.846 176.000 0.021 0.000 0.978 280 Q CA 2.089 57.929 55.803 0.061 0.000 0.844 280 Q CB -0.691 28.082 28.738 0.058 0.000 0.898 280 Q HN 0.734 nan 8.270 nan 0.000 0.426 281 N N 0.526 119.254 118.700 0.048 0.000 2.309 281 N HA -0.142 4.600 4.740 0.003 0.000 0.182 281 N C 1.499 176.965 175.510 -0.074 0.000 1.018 281 N CA 0.879 53.917 53.050 -0.021 0.000 0.876 281 N CB -0.349 38.114 38.487 -0.038 0.000 0.972 281 N HN 0.077 nan 8.380 nan 0.000 0.434 282 R N 0.364 120.816 120.500 -0.080 0.000 2.193 282 R HA 0.164 4.506 4.340 0.003 0.000 0.213 282 R C 1.755 177.935 176.300 -0.199 0.000 1.055 282 R CA 0.351 56.374 56.100 -0.129 0.000 0.995 282 R CB -0.042 30.197 30.300 -0.102 0.000 0.893 282 R HN 0.456 nan 8.270 nan 0.000 0.459 283 R N -0.594 119.753 120.500 -0.256 0.000 2.115 283 R HA -0.032 4.309 4.340 0.003 0.000 0.230 283 R C 2.231 178.298 176.300 -0.388 0.000 1.111 283 R CA 1.305 57.081 56.100 -0.540 0.000 0.976 283 R CB -0.398 29.585 30.300 -0.529 0.000 0.870 283 R HN 0.213 nan 8.270 nan 0.000 0.445 284 G N 1.232 109.932 108.800 -0.167 0.000 2.394 284 G HA2 -0.244 3.717 3.960 0.003 0.000 0.215 284 G HA3 -0.244 3.717 3.960 0.003 0.000 0.215 284 G C 1.479 176.350 174.900 -0.049 0.000 1.165 284 G CA 0.288 45.350 45.100 -0.063 0.000 0.784 284 G HN 0.135 nan 8.290 nan 0.000 0.535 285 M N -0.073 119.482 119.600 -0.075 0.000 2.082 285 M HA -0.111 4.370 4.480 0.003 0.000 0.258 285 M C 2.609 178.883 176.300 -0.044 0.000 1.069 285 M CA 1.524 56.788 55.300 -0.059 0.000 1.102 285 M CB -0.156 32.397 32.600 -0.079 0.000 1.336 285 M HN 0.139 nan 8.290 nan 0.000 0.404 286 M N -0.386 119.168 119.600 -0.076 0.000 2.065 286 M HA -0.152 4.330 4.480 0.003 0.000 0.259 286 M C 2.322 178.690 176.300 0.113 0.000 1.069 286 M CA 2.051 57.348 55.300 -0.005 0.000 1.110 286 M CB -2.039 30.514 32.600 -0.078 0.000 1.328 286 M HN 0.482 nan 8.290 nan 0.000 0.405 287 G N -0.160 108.747 108.800 0.179 0.000 2.476 287 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 287 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 287 G C 1.353 176.313 174.900 0.102 0.000 1.164 287 G CA 1.549 46.782 45.100 0.222 0.000 0.768 287 G HN 0.496 nan 8.290 nan 0.000 0.560 288 E N 1.240 121.475 120.200 0.059 0.000 2.065 288 E HA -0.162 4.190 4.350 0.003 0.000 0.201 288 E C 2.646 179.262 176.600 0.025 0.000 1.016 288 E CA 2.092 58.510 56.400 0.031 0.000 0.818 288 E CB -0.799 28.907 29.700 0.010 0.000 0.749 288 E HN 0.341 nan 8.360 nan 0.000 0.453 289 A N 0.545 123.378 122.820 0.022 0.000 1.845 289 A HA -0.146 4.176 4.320 0.003 0.000 0.215 289 A C 2.467 180.064 177.584 0.022 0.000 1.195 289 A CA 1.717 53.761 52.037 0.011 0.000 0.616 289 A CB -1.095 17.905 19.000 0.000 0.000 0.832 289 A HN 0.365 nan 8.150 nan 0.000 0.443 290 L N 0.022 121.270 121.223 0.042 0.000 2.197 290 L HA -0.269 4.072 4.340 0.003 0.000 0.215 290 L C 2.277 179.162 176.870 0.024 0.000 1.095 290 L CA 1.318 56.180 54.840 0.036 0.000 0.764 290 L CB -0.571 41.522 42.059 0.057 0.000 0.897 290 L HN 0.481 nan 8.230 nan 0.000 0.436 291 N N -0.241 118.476 118.700 0.029 0.000 2.300 291 N HA -0.130 4.612 4.740 0.003 0.000 0.179 291 N C 1.922 177.442 175.510 0.016 0.000 1.016 291 N CA 0.818 53.880 53.050 0.021 0.000 0.876 291 N CB 0.100 38.601 38.487 0.024 0.000 0.979 291 N HN 0.401 nan 8.380 nan 0.000 0.432 292 R N 0.227 120.737 120.500 0.016 0.000 2.223 292 R HA 0.173 4.515 4.340 0.003 0.000 0.198 292 R C 0.111 176.423 176.300 0.019 0.000 0.984 292 R CA 0.135 56.245 56.100 0.018 0.000 1.018 292 R CB 0.238 30.548 30.300 0.017 0.000 0.945 292 R HN -0.002 nan 8.270 nan 0.000 0.479 293 L N 2.984 124.215 121.223 0.013 0.000 2.272 293 L HA 0.289 4.630 4.340 0.003 0.000 0.289 293 L C 0.097 176.969 176.870 0.002 0.000 1.032 293 L CA -0.861 53.983 54.840 0.007 0.000 0.810 293 L CB 1.796 43.855 42.059 -0.000 0.000 1.205 293 L HN 0.235 nan 8.230 nan 0.000 0.422 294 S N 1.435 117.134 115.700 -0.001 0.000 2.589 294 S HA -0.034 4.438 4.470 0.003 0.000 0.265 294 S C 0.747 175.342 174.600 -0.007 0.000 1.342 294 S CA -0.390 57.807 58.200 -0.005 0.000 1.005 294 S CB 1.045 64.241 63.200 -0.008 0.000 0.909 294 S HN 0.744 nan 8.310 nan 0.000 0.555 295 Q N 0.554 120.350 119.800 -0.006 0.000 2.439 295 Q HA -0.073 4.269 4.340 0.003 0.000 0.211 295 Q C 1.317 177.312 176.000 -0.009 0.000 0.978 295 Q CA 1.707 57.506 55.803 -0.005 0.000 0.897 295 Q CB -0.426 28.311 28.738 -0.001 0.000 0.956 295 Q HN 0.880 nan 8.270 nan 0.000 0.483 296 T N -0.497 114.050 114.554 -0.012 0.000 2.904 296 T HA -0.030 4.322 4.350 0.003 0.000 0.243 296 T C 1.438 176.124 174.700 -0.023 0.000 1.024 296 T CA 0.734 62.824 62.100 -0.017 0.000 1.158 296 T CB -0.111 68.746 68.868 -0.019 0.000 0.867 296 T HN 0.292 nan 8.240 nan 0.000 0.429 297 Q N 0.683 120.467 119.800 -0.027 0.000 2.133 297 Q HA -0.104 4.238 4.340 0.003 0.000 0.208 297 Q C 2.269 178.253 176.000 -0.028 0.000 0.991 297 Q CA 1.406 57.188 55.803 -0.035 0.000 0.867 297 Q CB -0.494 28.223 28.738 -0.034 0.000 0.911 297 Q HN 0.443 nan 8.270 nan 0.000 0.417 298 L N -0.137 121.073 121.223 -0.021 0.000 1.989 298 L HA -0.261 4.081 4.340 0.003 0.000 0.211 298 L C 2.664 179.523 176.870 -0.018 0.000 1.071 298 L CA 1.480 56.308 54.840 -0.019 0.000 0.749 298 L CB -0.527 41.523 42.059 -0.015 0.000 0.890 298 L HN 0.257 nan 8.230 nan 0.000 0.431 299 R N 0.061 120.552 120.500 -0.016 0.000 2.096 299 R HA -0.237 4.105 4.340 0.003 0.000 0.240 299 R C 2.326 178.616 176.300 -0.017 0.000 1.139 299 R CA 2.030 58.122 56.100 -0.014 0.000 0.952 299 R CB -0.195 30.098 30.300 -0.013 0.000 0.854 299 R HN 0.506 nan 8.270 nan 0.000 0.436 300 Q N -0.582 119.205 119.800 -0.022 0.000 2.124 300 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 300 Q C 2.145 178.133 176.000 -0.020 0.000 0.977 300 Q CA 1.458 57.247 55.803 -0.024 0.000 0.850 300 Q CB -0.147 28.571 28.738 -0.034 0.000 0.901 300 Q HN 0.428 nan 8.270 nan 0.000 0.429 301 A N 0.847 123.654 122.820 -0.022 0.000 1.877 301 A HA -0.137 4.185 4.320 0.003 0.000 0.216 301 A C 2.418 179.995 177.584 -0.013 0.000 1.186 301 A CA 1.405 53.431 52.037 -0.018 0.000 0.620 301 A CB -0.815 18.170 19.000 -0.025 0.000 0.822 301 A HN 0.200 nan 8.150 nan 0.000 0.443 302 V N 0.157 120.063 119.914 -0.013 0.000 2.332 302 V HA -0.339 3.783 4.120 0.003 0.000 0.248 302 V C 2.748 178.837 176.094 -0.009 0.000 1.055 302 V CA 2.406 64.700 62.300 -0.010 0.000 1.038 302 V CB -0.816 31.001 31.823 -0.009 0.000 0.651 302 V HN 0.778 nan 8.190 nan 0.000 0.450 303 Q N -0.813 118.980 119.800 -0.011 0.000 2.124 303 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 303 Q C 2.185 178.179 176.000 -0.010 0.000 0.977 303 Q CA 1.837 57.633 55.803 -0.011 0.000 0.850 303 Q CB -0.089 28.642 28.738 -0.012 0.000 0.901 303 Q HN 0.562 nan 8.270 nan 0.000 0.429 304 L N 0.182 121.400 121.223 -0.008 0.000 2.209 304 L HA -0.024 4.317 4.340 0.003 0.000 0.207 304 L C 2.005 178.875 176.870 -0.001 0.000 1.094 304 L CA 0.863 55.701 54.840 -0.004 0.000 0.790 304 L CB -0.219 41.840 42.059 -0.000 0.000 0.932 304 L HN 0.323 nan 8.230 nan 0.000 0.447 305 L N -1.435 119.788 121.223 0.001 0.000 2.156 305 L HA -0.086 4.256 4.340 0.003 0.000 0.208 305 L C 2.112 178.976 176.870 -0.009 0.000 1.095 305 L CA 1.847 56.689 54.840 0.004 0.000 0.770 305 L CB -0.635 41.430 42.059 0.011 0.000 0.914 305 L HN 0.209 nan 8.230 nan 0.000 0.439 306 T N -0.742 113.804 114.554 -0.012 0.000 2.821 306 T HA -0.122 4.230 4.350 0.003 0.000 0.267 306 T C 2.023 176.708 174.700 -0.025 0.000 1.046 306 T CA 1.186 63.275 62.100 -0.018 0.000 1.139 306 T CB -0.187 68.671 68.868 -0.016 0.000 0.871 306 T HN 0.314 nan 8.240 nan 0.000 0.454 307 R N 0.624 121.111 120.500 -0.022 0.000 2.148 307 R HA -0.058 4.283 4.340 0.003 0.000 0.223 307 R C 2.896 179.176 176.300 -0.034 0.000 1.088 307 R CA 1.608 57.693 56.100 -0.026 0.000 0.985 307 R CB -0.371 29.918 30.300 -0.018 0.000 0.880 307 R HN 0.491 nan 8.270 nan 0.000 0.451 308 T N -1.444 113.090 114.554 -0.033 0.000 3.014 308 T HA -0.096 4.255 4.350 0.003 0.000 0.263 308 T C 1.691 176.352 174.700 -0.065 0.000 1.078 308 T CA 1.110 63.182 62.100 -0.047 0.000 1.135 308 T CB 0.193 69.035 68.868 -0.044 0.000 0.895 308 T HN 0.230 nan 8.240 nan 0.000 0.480 309 E N 1.145 121.310 120.200 -0.058 0.000 2.028 309 E HA -0.034 4.317 4.350 0.003 0.000 0.191 309 E C 2.170 178.723 176.600 -0.078 0.000 0.988 309 E CA 1.201 57.561 56.400 -0.065 0.000 0.799 309 E CB -0.700 28.971 29.700 -0.049 0.000 0.755 309 E HN 0.551 nan 8.360 nan 0.000 0.447 310 L N 0.276 121.457 121.223 -0.070 0.000 1.989 310 L HA -0.221 4.121 4.340 0.003 0.000 0.211 310 L C 2.674 179.481 176.870 -0.105 0.000 1.071 310 L CA 1.919 56.708 54.840 -0.084 0.000 0.749 310 L CB -0.853 41.167 42.059 -0.064 0.000 0.890 310 L HN 0.298 nan 8.230 nan 0.000 0.431 311 T N 0.110 114.615 114.554 -0.082 0.000 2.721 311 T HA -0.250 4.102 4.350 0.003 0.000 0.268 311 T C 1.687 176.324 174.700 -0.104 0.000 1.038 311 T CA 1.822 63.874 62.100 -0.080 0.000 1.145 311 T CB -0.242 68.594 68.868 -0.053 0.000 0.858 311 T HN 0.129 nan 8.240 nan 0.000 0.459 312 L N 0.726 121.884 121.223 -0.109 0.000 2.007 312 L HA 0.064 4.405 4.340 0.003 0.000 0.205 312 L C 2.069 178.833 176.870 -0.177 0.000 1.073 312 L CA 1.900 56.673 54.840 -0.110 0.000 0.744 312 L CB -0.328 41.669 42.059 -0.104 0.000 0.898 312 L HN 0.059 nan 8.230 nan 0.000 0.435 313 K N -1.397 118.882 120.400 -0.202 0.000 2.323 313 K HA -0.014 4.308 4.320 0.003 0.000 0.197 313 K C 1.840 178.160 176.600 -0.466 0.000 1.043 313 K CA 0.747 56.874 56.287 -0.267 0.000 0.997 313 K CB 0.172 32.586 32.500 -0.143 0.000 0.807 313 K HN 0.518 nan 8.250 nan 0.000 0.497 314 Q N 0.789 120.356 119.800 -0.388 0.000 2.263 314 Q HA -0.048 4.293 4.340 0.003 0.000 0.196 314 Q C 0.587 176.311 176.000 -0.460 0.000 0.965 314 Q CA 0.895 56.469 55.803 -0.382 0.000 0.851 314 Q CB 0.355 28.978 28.738 -0.191 0.000 0.948 314 Q HN 0.043 nan 8.270 nan 0.000 0.516 315 D N 0.294 120.518 120.400 -0.293 0.000 2.352 315 D HA 0.002 4.644 4.640 0.003 0.000 0.232 315 D C -0.533 175.713 176.300 -0.090 0.000 1.055 315 D CA 0.096 54.000 54.000 -0.161 0.000 0.891 315 D CB -0.320 40.433 40.800 -0.079 0.000 0.897 315 D HN 0.298 nan 8.370 nan 0.000 0.529 316 Y N -0.502 119.791 120.300 -0.011 0.000 2.973 316 Y HA -0.244 4.308 4.550 0.003 0.000 0.210 316 Y C 1.368 177.263 175.900 -0.008 0.000 1.191 316 Y CA 0.152 58.246 58.100 -0.011 0.000 0.991 316 Y CB -1.592 36.863 38.460 -0.007 0.000 1.231 316 Y HN -0.042 nan 8.280 nan 0.000 0.504 317 G N -0.002 108.831 108.800 0.055 0.000 2.451 317 G HA2 0.426 4.388 3.960 0.003 0.000 0.303 317 G HA3 0.426 4.388 3.960 0.003 0.000 0.303 317 G C 0.295 175.220 174.900 0.041 0.000 1.166 317 G CA -0.587 44.538 45.100 0.041 0.000 0.884 317 G HN 0.297 nan 8.290 nan 0.000 0.514 318 Q N 0.602 120.429 119.800 0.045 0.000 2.107 318 Q HA 0.019 4.360 4.340 0.003 0.000 0.195 318 Q C 2.677 178.712 176.000 0.059 0.000 0.964 318 Q CA 1.326 57.163 55.803 0.058 0.000 0.833 318 Q CB -0.587 28.185 28.738 0.056 0.000 0.910 318 Q HN 0.550 nan 8.270 nan 0.000 0.465 319 S N 1.023 116.749 115.700 0.044 0.000 2.565 319 S HA -0.355 4.117 4.470 0.003 0.000 0.310 319 S C 2.020 176.639 174.600 0.031 0.000 1.244 319 S CA 1.930 60.153 58.200 0.038 0.000 1.170 319 S CB -1.577 61.632 63.200 0.015 0.000 1.179 319 S HN 0.247 nan 8.310 nan 0.000 0.441 320 V N 0.424 120.322 119.914 -0.027 0.000 2.265 320 V HA -0.370 3.752 4.120 0.003 0.000 0.260 320 V C 2.038 178.045 176.094 -0.145 0.000 1.084 320 V CA 2.703 64.924 62.300 -0.132 0.000 1.086 320 V CB -1.254 30.419 31.823 -0.251 0.000 0.704 320 V HN 0.634 nan 8.190 nan 0.000 0.457 321 W N -0.382 120.890 121.300 -0.046 0.000 2.363 321 W HA -0.066 4.595 4.660 0.001 0.000 0.296 321 W C 2.561 179.054 176.519 -0.042 0.000 1.212 321 W CA 1.392 58.697 57.345 -0.067 0.000 1.260 321 W CB -0.422 28.994 29.460 -0.073 0.000 1.131 321 W HN 0.269 nan 8.180 nan 0.000 0.530 322 A N -0.163 122.777 122.820 0.199 0.000 2.067 322 A HA -0.106 4.216 4.320 0.003 0.000 0.217 322 A C 1.700 179.338 177.584 0.091 0.000 1.156 322 A CA 1.130 53.245 52.037 0.129 0.000 0.683 322 A CB -0.464 18.593 19.000 0.095 0.000 0.808 322 A HN 0.348 nan 8.150 nan 0.000 0.455 323 E N -0.212 120.023 120.200 0.059 0.000 2.208 323 E HA -0.044 4.308 4.350 0.003 0.000 0.193 323 E C 1.629 178.265 176.600 0.060 0.000 0.988 323 E CA 0.649 57.073 56.400 0.039 0.000 0.828 323 E CB -0.139 29.564 29.700 0.004 0.000 0.763 323 E HN 0.606 nan 8.360 nan 0.000 0.478 324 L N 0.901 122.161 121.223 0.062 0.000 2.209 324 L HA -0.079 4.263 4.340 0.003 0.000 0.207 324 L C 2.294 179.289 176.870 0.209 0.000 1.094 324 L CA 0.600 55.511 54.840 0.119 0.000 0.790 324 L CB -0.097 41.946 42.059 -0.026 0.000 0.932 324 L HN 0.058 nan 8.230 nan 0.000 0.447 325 E N 0.181 120.485 120.200 0.174 0.000 2.085 325 E HA -0.193 4.159 4.350 0.003 0.000 0.194 325 E C 2.108 178.802 176.600 0.155 0.000 0.994 325 E CA 1.406 57.911 56.400 0.176 0.000 0.801 325 E CB -0.188 29.592 29.700 0.134 0.000 0.743 325 E HN 0.567 nan 8.360 nan 0.000 0.453 326 G N 1.382 110.255 108.800 0.122 0.000 2.396 326 G HA2 -0.197 3.765 3.960 0.003 0.000 0.214 326 G HA3 -0.197 3.765 3.960 0.003 0.000 0.214 326 G C 1.556 176.514 174.900 0.096 0.000 1.166 326 G CA 0.183 45.341 45.100 0.097 0.000 0.793 326 G HN 0.133 nan 8.290 nan 0.000 0.533 327 L N 1.510 122.795 121.223 0.103 0.000 2.081 327 L HA -0.072 4.270 4.340 0.003 0.000 0.212 327 L C 2.830 179.756 176.870 0.094 0.000 1.080 327 L CA 2.127 57.022 54.840 0.091 0.000 0.754 327 L CB -0.759 41.369 42.059 0.116 0.000 0.893 327 L HN 0.178 nan 8.230 nan 0.000 0.433 328 S N -0.789 115.008 115.700 0.162 0.000 2.355 328 S HA -0.114 4.357 4.470 0.003 0.000 0.222 328 S C 1.908 176.557 174.600 0.083 0.000 1.031 328 S CA 1.473 59.755 58.200 0.138 0.000 0.993 328 S CB -0.318 63.063 63.200 0.303 0.000 0.859 328 S HN 0.464 nan 8.310 nan 0.000 0.453 329 L N 0.890 122.179 121.223 0.110 0.000 2.017 329 L HA -0.112 4.230 4.340 0.003 0.000 0.208 329 L C 2.409 179.378 176.870 0.164 0.000 1.073 329 L CA 0.883 55.794 54.840 0.118 0.000 0.745 329 L CB -0.626 41.508 42.059 0.124 0.000 0.894 329 L HN 0.288 nan 8.230 nan 0.000 0.432 330 L N -0.042 121.249 121.223 0.112 0.000 2.129 330 L HA -0.217 4.125 4.340 0.003 0.000 0.212 330 L C 2.022 178.933 176.870 0.069 0.000 1.087 330 L CA 1.750 56.625 54.840 0.058 0.000 0.757 330 L CB -0.290 41.766 42.059 -0.004 0.000 0.896 330 L HN 0.174 nan 8.230 nan 0.000 0.434 331 L N -0.972 120.277 121.223 0.043 0.000 2.612 331 L HA 0.024 4.366 4.340 0.003 0.000 0.230 331 L C 0.034 176.920 176.870 0.026 0.000 1.140 331 L CA -0.364 54.478 54.840 0.003 0.000 0.896 331 L CB -0.274 41.743 42.059 -0.069 0.000 1.065 331 L HN 0.310 nan 8.230 nan 0.000 0.447 332 C N -0.269 119.089 119.300 0.097 0.000 3.169 332 C HA 0.453 4.915 4.460 0.003 0.000 0.232 332 C C 0.372 175.402 174.990 0.067 0.000 1.316 332 C CA -0.820 58.233 59.018 0.059 0.000 1.545 332 C CB -1.012 26.729 27.740 0.002 0.000 1.785 332 C HN 0.319 nan 8.230 nan 0.000 0.454 333 H N 0.000 119.063 119.070 -0.012 0.000 2.539 333 H HA 0.000 4.557 4.556 0.002 0.000 0.296 333 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 333 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496