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 1bjm_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSAS GTPGQRVTIS cSGSSSNIGE NSVTWYQHLS GTAPKLLIYE DATA SEQUENCE DNSRASGVSD RFSASKSGTS ASLAISGLQP EDETDYYcAA WDDSLDVAVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 3 V N 0.107 120.015 119.914 -0.010 0.000 3.160 3 V HA 0.916 5.035 4.120 -0.003 0.000 0.310 3 V C -1.763 174.331 176.094 -0.000 0.000 1.181 3 V CA -1.114 61.191 62.300 0.008 0.000 1.047 3 V CB 1.661 33.503 31.823 0.032 0.000 1.068 3 V HN 0.472 nan 8.190 nan 0.000 0.441 4 L N 1.988 123.214 121.223 0.005 0.000 2.287 4 L HA 0.654 4.992 4.340 -0.003 0.000 0.287 4 L C 0.532 177.420 176.870 0.031 0.000 1.022 4 L CA 0.283 55.119 54.840 -0.007 0.000 0.814 4 L CB 1.485 43.511 42.059 -0.056 0.000 1.217 4 L HN 0.946 nan 8.230 nan 0.000 0.420 5 T N 3.579 118.152 114.554 0.032 0.000 2.780 5 T HA 0.518 4.867 4.350 -0.003 0.000 0.294 5 T C -0.159 174.584 174.700 0.072 0.000 0.949 5 T CA -0.524 61.607 62.100 0.052 0.000 1.074 5 T CB 0.595 69.488 68.868 0.041 0.000 0.910 5 T HN 0.454 nan 8.240 nan 0.000 0.501 6 Q N 2.828 122.684 119.800 0.094 0.000 2.375 6 Q HA 0.408 4.747 4.340 -0.003 0.000 0.271 6 Q C -2.544 173.513 176.000 0.096 0.000 1.074 6 Q CA -2.401 53.475 55.803 0.121 0.000 0.808 6 Q CB 2.255 31.089 28.738 0.159 0.000 1.327 6 Q HN 0.419 nan 8.270 nan 0.000 0.441 7 P HA 0.068 nan 4.420 nan 0.000 0.271 7 P C -2.360 174.980 177.300 0.067 0.000 1.218 7 P CA -1.170 61.969 63.100 0.064 0.000 0.780 7 P CB 0.796 32.527 31.700 0.052 0.000 0.901 8 P HA -0.125 nan 4.420 nan 0.000 0.215 8 P C 0.621 177.952 177.300 0.052 0.000 1.157 8 P CA 1.698 64.833 63.100 0.057 0.000 0.868 8 P CB 0.068 31.799 31.700 0.050 0.000 0.788 9 S N -2.619 113.109 115.700 0.045 0.000 2.661 9 S HA 0.812 5.280 4.470 -0.003 0.000 0.285 9 S C -1.255 173.364 174.600 0.032 0.000 1.138 9 S CA -0.645 57.580 58.200 0.042 0.000 0.855 9 S CB 2.108 65.331 63.200 0.038 0.000 1.136 9 S HN 0.111 nan 8.310 nan 0.000 0.484 10 A N 0.448 123.284 122.820 0.027 0.000 2.498 10 A HA 0.909 5.227 4.320 -0.003 0.000 0.298 10 A C -0.608 176.979 177.584 0.005 0.000 1.075 10 A CA -0.704 51.336 52.037 0.005 0.000 0.714 10 A CB 1.747 20.737 19.000 -0.017 0.000 1.299 10 A HN 1.404 nan 8.150 nan 0.000 0.407 11 S N -0.224 115.471 115.700 -0.008 0.000 2.619 11 S HA 0.772 5.240 4.470 -0.003 0.000 0.280 11 S C -0.464 174.122 174.600 -0.022 0.000 1.150 11 S CA 0.245 58.441 58.200 -0.007 0.000 0.978 11 S CB 1.274 64.476 63.200 0.002 0.000 1.041 11 S HN 2.158 nan 8.310 nan 0.000 0.485 12 G N 1.980 110.765 108.800 -0.025 0.000 2.720 12 G HA2 0.569 4.527 3.960 -0.003 0.000 0.295 12 G HA3 0.569 4.527 3.960 -0.003 0.000 0.295 12 G C -0.641 174.239 174.900 -0.032 0.000 1.437 12 G CA -0.346 44.732 45.100 -0.036 0.000 0.886 12 G HN 0.885 nan 8.290 nan 0.000 0.509 13 T N 0.315 114.850 114.554 -0.033 0.000 2.909 13 T HA 0.664 5.012 4.350 -0.003 0.000 0.289 13 T C -2.519 172.157 174.700 -0.041 0.000 1.005 13 T CA -1.688 60.396 62.100 -0.028 0.000 1.084 13 T CB 1.713 70.569 68.868 -0.021 0.000 0.975 13 T HN 0.263 nan 8.240 nan 0.000 0.509 14 P HA 0.220 nan 4.420 nan 0.000 0.266 14 P C 1.294 178.566 177.300 -0.047 0.000 1.193 14 P CA 1.046 64.119 63.100 -0.046 0.000 0.770 14 P CB 0.032 31.709 31.700 -0.038 0.000 0.836 15 G N 0.304 109.069 108.800 -0.058 0.000 2.284 15 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.261 15 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.261 15 G C 0.468 175.327 174.900 -0.068 0.000 0.997 15 G CA 0.592 45.657 45.100 -0.059 0.000 0.621 15 G HN 0.733 nan 8.290 nan 0.000 0.534 16 Q N 0.564 120.323 119.800 -0.068 0.000 2.370 16 Q HA 0.548 4.887 4.340 -0.003 0.000 0.186 16 Q C 0.501 176.442 176.000 -0.099 0.000 1.093 16 Q CA -0.162 55.598 55.803 -0.072 0.000 1.142 16 Q CB 0.270 28.972 28.738 -0.059 0.000 1.175 16 Q HN 0.652 nan 8.270 nan 0.000 0.625 17 R N -0.518 119.922 120.500 -0.101 0.000 2.515 17 R HA 0.533 4.871 4.340 -0.003 0.000 0.291 17 R C -1.551 174.674 176.300 -0.126 0.000 1.046 17 R CA -0.778 55.243 56.100 -0.131 0.000 0.914 17 R CB 1.209 31.431 30.300 -0.130 0.000 1.191 17 R HN 0.256 nan 8.270 nan 0.000 0.435 18 V N 1.821 121.642 119.914 -0.155 0.000 2.547 18 V HA 0.503 4.621 4.120 -0.003 0.000 0.299 18 V C 0.037 176.024 176.094 -0.179 0.000 1.040 18 V CA -0.642 61.569 62.300 -0.148 0.000 0.913 18 V CB 1.951 33.678 31.823 -0.159 0.000 0.992 18 V HN 0.825 nan 8.190 nan 0.000 0.449 19 T N 5.185 119.654 114.554 -0.143 0.000 2.792 19 T HA 0.681 5.029 4.350 -0.003 0.000 0.280 19 T C -0.392 174.230 174.700 -0.130 0.000 0.990 19 T CA -0.123 61.888 62.100 -0.149 0.000 0.960 19 T CB 1.030 69.837 68.868 -0.101 0.000 0.939 19 T HN 0.413 nan 8.240 nan 0.000 0.439 20 I N 2.856 123.311 120.570 -0.190 0.000 2.362 20 I HA 0.411 4.579 4.170 -0.003 0.000 0.289 20 I C 0.471 176.586 176.117 -0.003 0.000 0.994 20 I CA -0.579 60.648 61.300 -0.122 0.000 1.158 20 I CB 1.630 39.495 38.000 -0.225 0.000 1.315 20 I HN 0.564 nan 8.210 nan 0.000 0.451 21 S N 5.944 121.715 115.700 0.117 0.000 2.565 21 S HA 0.598 5.066 4.470 -0.003 0.000 0.290 21 S C -0.773 174.008 174.600 0.303 0.000 1.150 21 S CA -0.499 57.818 58.200 0.195 0.000 1.058 21 S CB 1.635 64.898 63.200 0.104 0.000 1.032 21 S HN 0.790 nan 8.310 nan 0.000 0.510 22 c N 3.752 122.534 118.600 0.303 0.000 2.446 22 c HA 0.782 5.351 4.570 -0.003 0.000 0.329 22 c C -0.248 173.888 174.090 0.077 0.000 1.166 22 c CA -0.247 56.175 56.329 0.156 0.000 1.341 22 c CB 0.338 42.831 42.510 -0.029 0.000 1.970 22 c HN 0.931 nan 8.230 nan 0.000 0.452 23 S N 3.139 118.865 115.700 0.043 0.000 2.578 23 S HA 0.973 5.441 4.470 -0.003 0.000 0.301 23 S C 0.337 174.937 174.600 -0.000 0.000 1.091 23 S CA 0.039 58.255 58.200 0.027 0.000 1.032 23 S CB 1.801 65.020 63.200 0.032 0.000 1.064 23 S HN 1.224 nan 8.310 nan 0.000 0.508 24 G N 0.729 109.527 108.800 -0.004 0.000 2.871 24 G HA2 0.659 4.617 3.960 -0.003 0.000 0.282 24 G HA3 0.659 4.617 3.960 -0.003 0.000 0.282 24 G C -0.811 174.082 174.900 -0.011 0.000 1.212 24 G CA -0.120 44.969 45.100 -0.019 0.000 0.812 24 G HN 0.794 nan 8.290 nan 0.000 0.547 25 S N -1.689 114.001 115.700 -0.017 0.000 2.806 25 S HA 0.558 5.027 4.470 -0.003 0.000 0.315 25 S C 1.529 176.126 174.600 -0.005 0.000 1.127 25 S CA 0.836 59.030 58.200 -0.010 0.000 0.918 25 S CB 1.389 64.580 63.200 -0.015 0.000 1.240 25 S HN 1.308 nan 8.310 nan 0.000 0.552 26 S N 0.914 116.614 115.700 0.000 0.000 2.489 26 S HA -0.002 4.466 4.470 -0.003 0.000 0.228 26 S C 1.630 176.239 174.600 0.014 0.000 0.995 26 S CA 0.888 59.093 58.200 0.008 0.000 0.934 26 S CB -0.701 62.505 63.200 0.010 0.000 0.771 26 S HN 0.681 nan 8.310 nan 0.000 0.522 27 S N 3.197 118.902 115.700 0.008 0.000 2.395 27 S HA -0.057 4.411 4.470 -0.003 0.000 0.225 27 S C 1.549 176.164 174.600 0.025 0.000 1.027 27 S CA 0.976 59.185 58.200 0.016 0.000 0.965 27 S CB -0.569 62.627 63.200 -0.006 0.000 0.812 27 S HN 0.861 nan 8.310 nan 0.000 0.482 28 N N 2.219 120.918 118.700 -0.002 0.000 2.234 28 N HA 0.196 4.934 4.740 -0.003 0.000 0.217 28 N C 1.492 177.010 175.510 0.014 0.000 1.028 28 N CA 0.249 53.296 53.050 -0.004 0.000 1.080 28 N CB -0.951 37.505 38.487 -0.052 0.000 1.341 28 N HN 0.197 nan 8.380 nan 0.000 0.574 29 I N 0.699 121.261 120.570 -0.012 0.000 2.099 29 I HA -0.201 3.968 4.170 -0.003 0.000 0.239 29 I C 2.599 178.721 176.117 0.008 0.000 1.066 29 I CA 1.787 63.080 61.300 -0.012 0.000 1.324 29 I CB -1.198 36.786 38.000 -0.027 0.000 1.037 29 I HN 0.540 nan 8.210 nan 0.000 0.401 30 G N 0.139 108.945 108.800 0.009 0.000 2.679 30 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.222 30 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.222 30 G C 1.533 176.445 174.900 0.021 0.000 1.164 30 G CA 1.655 46.764 45.100 0.015 0.000 0.769 30 G HN 0.339 nan 8.290 nan 0.000 0.610 31 E N 0.105 120.323 120.200 0.029 0.000 2.290 31 E HA 0.122 4.470 4.350 -0.003 0.000 0.199 31 E C 0.842 177.468 176.600 0.043 0.000 0.912 31 E CA -0.131 56.291 56.400 0.036 0.000 0.924 31 E CB 0.121 29.847 29.700 0.043 0.000 0.901 31 E HN 0.443 nan 8.360 nan 0.000 0.487 32 N N 0.310 119.044 118.700 0.058 0.000 2.495 32 N HA 0.227 4.966 4.740 -0.003 0.000 0.280 32 N C -0.444 175.091 175.510 0.041 0.000 1.168 32 N CA -0.224 52.865 53.050 0.066 0.000 0.978 32 N CB 1.269 39.835 38.487 0.132 0.000 1.191 32 N HN -0.192 nan 8.380 nan 0.000 0.497 33 S N 0.327 116.050 115.700 0.038 0.000 2.562 33 S HA 0.184 4.653 4.470 -0.003 0.000 0.281 33 S C 0.550 175.155 174.600 0.008 0.000 1.333 33 S CA -0.734 57.481 58.200 0.026 0.000 1.052 33 S CB 0.706 63.926 63.200 0.034 0.000 0.884 33 S HN 0.256 nan 8.310 nan 0.000 0.506 34 V N 2.765 122.668 119.914 -0.017 0.000 2.716 34 V HA 0.658 4.776 4.120 -0.003 0.000 0.304 34 V C 0.532 176.573 176.094 -0.089 0.000 1.053 34 V CA -0.596 61.642 62.300 -0.103 0.000 0.984 34 V CB 1.744 33.486 31.823 -0.133 0.000 1.021 34 V HN 1.057 nan 8.190 nan 0.000 0.467 35 T N -0.202 114.232 114.554 -0.200 0.000 2.893 35 T HA 0.657 5.005 4.350 -0.003 0.000 0.293 35 T C -1.469 173.082 174.700 -0.249 0.000 1.027 35 T CA -0.637 61.376 62.100 -0.146 0.000 0.988 35 T CB 1.247 70.050 68.868 -0.108 0.000 1.043 35 T HN 0.489 nan 8.240 nan 0.000 0.461 36 W N 1.408 122.631 121.300 -0.129 0.000 2.702 36 W HA 0.707 5.366 4.660 -0.003 0.000 0.331 36 W C -1.255 175.172 176.519 -0.153 0.000 1.049 36 W CA -0.885 56.458 57.345 -0.004 0.000 1.230 36 W CB 1.410 30.907 29.460 0.062 0.000 1.408 36 W HN 0.655 nan 8.180 nan 0.000 0.492 37 Y N 0.976 121.531 120.300 0.425 0.000 2.536 37 Y HA 0.387 4.935 4.550 -0.003 0.000 0.347 37 Y C -0.020 176.053 175.900 0.288 0.000 1.000 37 Y CA -1.490 56.797 58.100 0.312 0.000 1.051 37 Y CB 2.161 40.807 38.460 0.310 0.000 1.259 37 Y HN 0.381 nan 8.280 nan 0.000 0.468 38 Q N 2.803 122.773 119.800 0.284 0.000 2.337 38 Q HA 0.398 4.737 4.340 -0.003 0.000 0.266 38 Q C -1.841 174.246 176.000 0.146 0.000 1.023 38 Q CA -0.718 55.057 55.803 -0.048 0.000 0.829 38 Q CB 1.891 30.522 28.738 -0.178 0.000 1.306 38 Q HN 0.950 nan 8.270 nan 0.000 0.449 39 H N 4.327 123.383 119.070 -0.024 0.000 2.658 39 H HA 0.393 4.947 4.556 -0.003 0.000 0.337 39 H C -1.372 173.958 175.328 0.003 0.000 1.009 39 H CA -0.946 55.149 56.048 0.078 0.000 1.231 39 H CB 1.010 30.943 29.762 0.286 0.000 1.508 39 H HN 0.586 nan 8.280 nan 0.000 0.517 40 L N 3.040 124.224 121.223 -0.064 0.000 2.357 40 L HA 0.277 4.615 4.340 -0.003 0.000 0.273 40 L C 0.737 177.345 176.870 -0.436 0.000 1.080 40 L CA -0.522 54.206 54.840 -0.187 0.000 0.803 40 L CB 1.436 43.450 42.059 -0.074 0.000 1.174 40 L HN 0.491 nan 8.230 nan 0.000 0.443 41 S N 1.584 117.042 115.700 -0.404 0.000 2.494 41 S HA 0.514 4.983 4.470 -0.003 0.000 0.312 41 S C 0.888 175.396 174.600 -0.154 0.000 1.121 41 S CA 0.376 58.320 58.200 -0.426 0.000 1.068 41 S CB -0.246 62.801 63.200 -0.256 0.000 1.141 41 S HN 1.041 nan 8.310 nan 0.000 0.527 42 G N 2.342 111.117 108.800 -0.042 0.000 2.200 42 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.145 42 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.145 42 G C 0.487 175.407 174.900 0.033 0.000 1.021 42 G CA 0.147 45.255 45.100 0.013 0.000 0.720 42 G HN 0.681 nan 8.290 nan 0.000 0.494 43 T N -1.851 112.747 114.554 0.073 0.000 3.019 43 T HA 0.679 5.027 4.350 -0.003 0.000 0.247 43 T C 0.931 175.683 174.700 0.087 0.000 0.992 43 T CA 1.329 63.469 62.100 0.067 0.000 1.036 43 T CB 0.903 69.807 68.868 0.061 0.000 1.063 43 T HN 2.237 nan 8.240 nan 0.000 0.476 44 A N 1.736 124.644 122.820 0.147 0.000 2.430 44 A HA 0.318 4.636 4.320 -0.003 0.000 0.685 44 A C -3.169 174.477 177.584 0.104 0.000 0.138 44 A CA -1.438 50.637 52.037 0.063 0.000 0.035 44 A CB -1.869 17.152 19.000 0.035 0.000 3.965 44 A HN 0.204 nan 8.150 nan 0.000 0.547 45 P HA 0.181 nan 4.420 nan 0.000 0.264 45 P C -0.342 177.103 177.300 0.241 0.000 1.179 45 P CA 0.369 63.528 63.100 0.098 0.000 0.763 45 P CB 0.498 32.112 31.700 -0.143 0.000 0.806 46 K N 3.569 124.135 120.400 0.276 0.000 2.244 46 K HA 0.317 4.635 4.320 -0.003 0.000 0.260 46 K C -0.439 176.271 176.600 0.184 0.000 0.951 46 K CA -0.847 55.557 56.287 0.195 0.000 0.826 46 K CB 0.909 33.462 32.500 0.089 0.000 1.108 46 K HN 0.461 nan 8.250 nan 0.000 0.433 47 L N 5.554 126.819 121.223 0.069 0.000 2.455 47 L HA -0.044 4.294 4.340 -0.003 0.000 0.272 47 L C 0.092 176.907 176.870 -0.093 0.000 1.174 47 L CA 0.117 54.845 54.840 -0.186 0.000 0.869 47 L CB 0.672 42.653 42.059 -0.130 0.000 1.130 47 L HN 0.766 nan 8.230 nan 0.000 0.474 48 L N 5.818 126.982 121.223 -0.100 0.000 2.515 48 L HA 0.335 4.673 4.340 -0.003 0.000 0.202 48 L C 0.325 177.176 176.870 -0.033 0.000 1.056 48 L CA 0.781 55.551 54.840 -0.117 0.000 0.847 48 L CB 0.287 42.260 42.059 -0.142 0.000 1.131 48 L HN 0.419 nan 8.230 nan 0.000 0.484 49 I N -0.592 119.998 120.570 0.033 0.000 2.608 49 I HA 0.323 4.492 4.170 -0.003 0.000 0.295 49 I C -0.769 175.432 176.117 0.140 0.000 1.049 49 I CA -0.781 60.566 61.300 0.079 0.000 1.063 49 I CB 1.570 39.667 38.000 0.162 0.000 1.248 49 I HN 0.139 nan 8.210 nan 0.000 0.424 50 Y N 1.504 121.803 120.300 -0.001 0.000 2.638 50 Y HA 0.577 5.125 4.550 -0.002 0.000 0.339 50 Y C 0.076 175.982 175.900 0.010 0.000 1.084 50 Y CA -1.334 56.754 58.100 -0.021 0.000 1.068 50 Y CB 0.616 39.050 38.460 -0.043 0.000 1.294 50 Y HN 0.484 nan 8.280 nan 0.000 0.480 51 E N 2.309 122.582 120.200 0.122 0.000 2.165 51 E HA -0.284 4.065 4.350 -0.003 0.000 0.203 51 E C 0.021 176.610 176.600 -0.018 0.000 1.335 51 E CA 1.515 57.938 56.400 0.038 0.000 0.708 51 E CB -1.461 28.258 29.700 0.032 0.000 1.105 51 E HN 0.916 nan 8.360 nan 0.000 0.346 52 D N -1.296 119.117 120.400 0.023 0.000 3.587 52 D HA -0.288 4.351 4.640 -0.003 0.000 0.199 52 D C 0.834 177.169 176.300 0.057 0.000 1.393 52 D CA 2.160 56.192 54.000 0.054 0.000 2.278 52 D CB -1.152 39.668 40.800 0.034 0.000 1.271 52 D HN 0.673 nan 8.370 nan 0.000 0.427 53 N N -0.227 118.453 118.700 -0.033 0.000 2.184 53 N HA 0.148 4.886 4.740 -0.003 0.000 0.234 53 N C -0.562 174.849 175.510 -0.165 0.000 1.282 53 N CA -0.268 52.744 53.050 -0.063 0.000 0.877 53 N CB 1.030 39.492 38.487 -0.042 0.000 1.184 53 N HN -0.061 nan 8.380 nan 0.000 0.510 54 S N 1.186 116.683 115.700 -0.338 0.000 2.565 54 S HA 0.290 4.758 4.470 -0.003 0.000 0.274 54 S C 0.086 174.379 174.600 -0.511 0.000 1.309 54 S CA -0.469 57.368 58.200 -0.605 0.000 1.043 54 S CB 1.496 63.985 63.200 -1.186 0.000 0.939 54 S HN 0.229 nan 8.310 nan 0.000 0.504 55 R N 1.313 121.651 120.500 -0.269 0.000 2.368 55 R HA 0.585 4.923 4.340 -0.003 0.000 0.302 55 R C -0.044 176.331 176.300 0.125 0.000 1.002 55 R CA -0.438 55.628 56.100 -0.056 0.000 0.929 55 R CB 1.150 31.442 30.300 -0.013 0.000 1.073 55 R HN 0.696 nan 8.270 nan 0.000 0.464 56 A N 1.932 124.862 122.820 0.184 0.000 2.322 56 A HA 0.225 4.543 4.320 -0.003 0.000 0.269 56 A C 0.248 177.893 177.584 0.101 0.000 1.094 56 A CA -0.267 51.903 52.037 0.222 0.000 0.807 56 A CB 1.077 20.142 19.000 0.110 0.000 1.047 56 A HN 0.678 nan 8.150 nan 0.000 0.487 57 S N -0.122 115.625 115.700 0.078 0.000 2.560 57 S HA 0.366 4.834 4.470 -0.003 0.000 0.276 57 S C 1.618 176.235 174.600 0.027 0.000 1.350 57 S CA 1.356 59.583 58.200 0.046 0.000 1.024 57 S CB -0.035 63.184 63.200 0.031 0.000 0.864 57 S HN 2.460 nan 8.310 nan 0.000 0.536 58 G N 1.406 110.220 108.800 0.024 0.000 2.245 58 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.264 58 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.264 58 G C 0.172 175.079 174.900 0.012 0.000 0.985 58 G CA 0.314 45.425 45.100 0.018 0.000 0.625 58 G HN 1.036 nan 8.290 nan 0.000 0.536 59 V N 1.651 121.567 119.914 0.004 0.000 2.530 59 V HA 0.597 4.716 4.120 -0.003 0.000 0.282 59 V C 1.172 177.300 176.094 0.056 0.000 1.048 59 V CA 0.357 62.642 62.300 -0.025 0.000 0.997 59 V CB 1.483 33.257 31.823 -0.082 0.000 0.987 59 V HN 0.607 nan 8.190 nan 0.000 0.477 60 S N 2.304 118.091 115.700 0.144 0.000 2.608 60 S HA 0.095 4.563 4.470 -0.003 0.000 0.261 60 S C 0.729 175.441 174.600 0.188 0.000 1.314 60 S CA -0.104 58.207 58.200 0.185 0.000 0.992 60 S CB 0.639 63.988 63.200 0.249 0.000 0.935 60 S HN 0.860 nan 8.310 nan 0.000 0.564 61 D N 0.493 120.954 120.400 0.101 0.000 2.328 61 D HA 0.171 4.810 4.640 -0.003 0.000 0.221 61 D C 1.536 177.845 176.300 0.016 0.000 1.072 61 D CA -0.058 53.976 54.000 0.056 0.000 0.850 61 D CB 0.080 40.892 40.800 0.021 0.000 0.922 61 D HN 0.377 nan 8.370 nan 0.000 0.516 62 R N 0.094 120.598 120.500 0.006 0.000 2.148 62 R HA 0.059 4.398 4.340 -0.003 0.000 0.223 62 R C -0.126 176.010 176.300 -0.272 0.000 1.088 62 R CA 0.541 56.538 56.100 -0.171 0.000 0.985 62 R CB -0.066 30.069 30.300 -0.275 0.000 0.880 62 R HN 0.211 nan 8.270 nan 0.000 0.451 63 F N 1.049 120.945 119.950 -0.090 0.000 2.405 63 F HA 0.232 4.757 4.527 -0.002 0.000 0.355 63 F C 0.362 176.085 175.800 -0.129 0.000 1.121 63 F CA -0.727 57.194 58.000 -0.132 0.000 1.112 63 F CB 1.487 40.420 39.000 -0.111 0.000 1.126 63 F HN -0.153 nan 8.300 nan 0.000 0.481 64 S N 1.625 117.321 115.700 -0.007 0.000 2.549 64 S HA 0.986 5.455 4.470 -0.003 0.000 0.280 64 S C -0.873 173.659 174.600 -0.114 0.000 1.109 64 S CA -0.831 57.340 58.200 -0.048 0.000 0.905 64 S CB 2.029 65.195 63.200 -0.058 0.000 1.081 64 S HN 0.909 nan 8.310 nan 0.000 0.477 65 A N 1.073 123.844 122.820 -0.082 0.000 2.532 65 A HA 1.018 5.336 4.320 -0.003 0.000 0.290 65 A C -0.309 177.283 177.584 0.014 0.000 1.143 65 A CA -0.390 51.603 52.037 -0.073 0.000 0.728 65 A CB 1.427 20.398 19.000 -0.050 0.000 1.317 65 A HN 2.225 nan 8.150 nan 0.000 0.414 66 S N -0.199 115.547 115.700 0.077 0.000 2.611 66 S HA 0.708 5.177 4.470 -0.003 0.000 0.268 66 S C -1.417 173.261 174.600 0.130 0.000 1.156 66 S CA -0.598 57.648 58.200 0.077 0.000 0.817 66 S CB 1.571 64.791 63.200 0.032 0.000 1.122 66 S HN 1.290 nan 8.310 nan 0.000 0.466 67 K N 0.388 120.841 120.400 0.089 0.000 2.482 67 K HA 0.608 4.926 4.320 -0.003 0.000 0.251 67 K C -1.654 174.976 176.600 0.051 0.000 0.936 67 K CA -0.343 55.992 56.287 0.080 0.000 0.791 67 K CB 2.049 34.589 32.500 0.067 0.000 1.213 67 K HN 0.738 nan 8.250 nan 0.000 0.428 68 S N 3.366 119.095 115.700 0.047 0.000 2.718 68 S HA 0.550 5.018 4.470 -0.003 0.000 0.294 68 S C 0.463 175.079 174.600 0.028 0.000 1.157 68 S CA 0.630 58.849 58.200 0.032 0.000 1.121 68 S CB 0.280 63.498 63.200 0.029 0.000 1.015 68 S HN 1.158 nan 8.310 nan 0.000 0.479 69 G N 4.054 112.868 108.800 0.023 0.000 2.574 69 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.301 69 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.301 69 G C 0.862 175.774 174.900 0.019 0.000 1.166 69 G CA 0.585 45.696 45.100 0.019 0.000 0.971 69 G HN 0.896 nan 8.290 nan 0.000 0.542 70 T N 1.356 115.921 114.554 0.018 0.000 3.107 70 T HA 0.523 4.872 4.350 -0.003 0.000 0.249 70 T C 0.552 175.263 174.700 0.018 0.000 1.096 70 T CA 1.354 63.462 62.100 0.014 0.000 1.012 70 T CB -0.274 68.601 68.868 0.012 0.000 0.977 70 T HN 0.534 nan 8.240 nan 0.000 0.527 71 S N 0.944 116.663 115.700 0.031 0.000 2.513 71 S HA 0.829 5.298 4.470 -0.003 0.000 0.299 71 S C -0.640 174.008 174.600 0.080 0.000 1.087 71 S CA -0.770 57.460 58.200 0.051 0.000 1.012 71 S CB 1.933 65.165 63.200 0.054 0.000 1.044 71 S HN 0.374 nan 8.310 nan 0.000 0.485 72 A N 1.845 124.744 122.820 0.132 0.000 2.454 72 A HA 0.910 5.228 4.320 -0.003 0.000 0.302 72 A C -0.797 177.026 177.584 0.399 0.000 1.079 72 A CA -0.727 51.456 52.037 0.244 0.000 0.731 72 A CB 1.489 20.630 19.000 0.235 0.000 1.299 72 A HN 0.694 nan 8.150 nan 0.000 0.413 73 S N 0.109 116.019 115.700 0.350 0.000 2.546 73 S HA 0.672 5.141 4.470 -0.003 0.000 0.274 73 S C -1.256 173.242 174.600 -0.169 0.000 1.121 73 S CA -0.482 57.803 58.200 0.141 0.000 0.887 73 S CB 1.578 64.798 63.200 0.033 0.000 1.094 73 S HN 1.046 nan 8.310 nan 0.000 0.474 74 L N 2.212 123.095 121.223 -0.567 0.000 2.333 74 L HA 0.868 5.207 4.340 -0.003 0.000 0.280 74 L C -0.626 175.974 176.870 -0.449 0.000 1.004 74 L CA -0.344 54.024 54.840 -0.787 0.000 0.820 74 L CB 1.223 42.405 42.059 -1.462 0.000 1.247 74 L HN 0.866 nan 8.230 nan 0.000 0.416 75 A N 6.152 128.775 122.820 -0.329 0.000 2.287 75 A HA 0.754 5.072 4.320 -0.003 0.000 0.317 75 A C -0.860 176.537 177.584 -0.311 0.000 1.220 75 A CA -0.414 51.465 52.037 -0.265 0.000 0.835 75 A CB 0.280 19.170 19.000 -0.183 0.000 1.180 75 A HN 0.641 nan 8.150 nan 0.000 0.500 76 I N 2.725 123.077 120.570 -0.364 0.000 2.312 76 I HA 0.316 4.484 4.170 -0.003 0.000 0.290 76 I C 0.470 176.381 176.117 -0.344 0.000 1.008 76 I CA -0.031 60.973 61.300 -0.493 0.000 1.226 76 I CB 1.758 39.391 38.000 -0.612 0.000 1.371 76 I HN 0.545 nan 8.210 nan 0.000 0.468 77 S N 3.691 119.195 115.700 -0.326 0.000 2.437 77 S HA 0.740 5.208 4.470 -0.003 0.000 0.305 77 S C 0.680 175.152 174.600 -0.212 0.000 1.109 77 S CA -0.195 57.875 58.200 -0.217 0.000 1.099 77 S CB 1.465 64.566 63.200 -0.164 0.000 1.004 77 S HN 1.267 nan 8.310 nan 0.000 0.475 78 G N 2.100 110.804 108.800 -0.161 0.000 2.165 78 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.226 78 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.226 78 G C -0.083 174.730 174.900 -0.145 0.000 1.035 78 G CA -0.393 44.628 45.100 -0.132 0.000 0.744 78 G HN 0.897 nan 8.290 nan 0.000 0.501 79 L N -0.046 121.081 121.223 -0.160 0.000 2.884 79 L HA -0.074 4.264 4.340 -0.003 0.000 0.294 79 L C 0.619 177.428 176.870 -0.102 0.000 1.164 79 L CA 1.062 55.814 54.840 -0.147 0.000 0.918 79 L CB 0.231 42.220 42.059 -0.117 0.000 1.281 79 L HN 0.379 nan 8.230 nan 0.000 0.478 80 Q N 6.552 126.297 119.800 -0.092 0.000 2.297 80 Q HA 0.360 4.698 4.340 -0.003 0.000 0.269 80 Q C -1.596 174.373 176.000 -0.051 0.000 1.051 80 Q CA -1.723 54.044 55.803 -0.060 0.000 0.869 80 Q CB 1.407 30.121 28.738 -0.040 0.000 1.346 80 Q HN 0.368 nan 8.270 nan 0.000 0.457 81 P HA -0.109 nan 4.420 nan 0.000 0.225 81 P C 0.134 177.395 177.300 -0.065 0.000 1.156 81 P CA 1.102 64.149 63.100 -0.088 0.000 0.787 81 P CB 0.272 31.885 31.700 -0.144 0.000 0.802 82 E N -0.328 119.853 120.200 -0.032 0.000 2.516 82 E HA -0.102 4.247 4.350 -0.003 0.000 0.199 82 E C 0.814 177.449 176.600 0.058 0.000 1.069 82 E CA 0.521 56.919 56.400 -0.003 0.000 0.876 82 E CB -0.694 29.017 29.700 0.018 0.000 0.843 82 E HN 0.195 nan 8.360 nan 0.000 0.530 83 D N 1.263 121.708 120.400 0.076 0.000 2.348 83 D HA -0.043 4.595 4.640 -0.003 0.000 0.211 83 D C 0.068 176.487 176.300 0.198 0.000 0.998 83 D CA 0.299 54.405 54.000 0.176 0.000 0.873 83 D CB 0.065 40.916 40.800 0.084 0.000 0.925 83 D HN 0.233 nan 8.370 nan 0.000 0.524 84 E N 1.223 121.474 120.200 0.085 0.000 2.161 84 E HA 0.134 4.482 4.350 -0.003 0.000 0.263 84 E C 0.103 176.729 176.600 0.043 0.000 1.185 84 E CA 0.167 56.605 56.400 0.062 0.000 0.938 84 E CB 0.099 29.796 29.700 -0.006 0.000 1.023 84 E HN 0.199 nan 8.360 nan 0.000 0.433 85 T N 0.646 115.234 114.554 0.057 0.000 2.647 85 T HA 0.206 4.555 4.350 -0.003 0.000 0.302 85 T C -1.240 173.383 174.700 -0.129 0.000 1.389 85 T CA -1.034 61.007 62.100 -0.098 0.000 1.037 85 T CB 1.120 69.854 68.868 -0.224 0.000 1.755 85 T HN 0.189 nan 8.240 nan 0.000 0.467 86 D N 0.476 120.719 120.400 -0.261 0.000 2.256 86 D HA 0.492 5.130 4.640 -0.003 0.000 0.246 86 D C -1.451 174.572 176.300 -0.461 0.000 1.042 86 D CA -0.103 53.748 54.000 -0.248 0.000 0.841 86 D CB 1.717 42.408 40.800 -0.181 0.000 1.223 86 D HN 0.493 nan 8.370 nan 0.000 0.470 87 Y N 0.918 121.101 120.300 -0.194 0.000 2.361 87 Y HA 0.332 4.881 4.550 -0.002 0.000 0.337 87 Y C -0.668 175.154 175.900 -0.131 0.000 0.965 87 Y CA -0.895 57.202 58.100 -0.005 0.000 1.091 87 Y CB 1.359 39.893 38.460 0.123 0.000 1.182 87 Y HN 0.257 nan 8.280 nan 0.000 0.450 88 Y N 1.777 122.386 120.300 0.516 0.000 2.446 88 Y HA 0.637 5.186 4.550 -0.003 0.000 0.345 88 Y C 0.261 176.339 175.900 0.296 0.000 0.984 88 Y CA -1.428 56.901 58.100 0.380 0.000 1.058 88 Y CB 1.397 40.064 38.460 0.346 0.000 1.220 88 Y HN 0.746 nan 8.280 nan 0.000 0.455 89 c N 0.342 118.965 118.600 0.039 0.000 2.531 89 c HA 1.062 5.630 4.570 -0.003 0.000 0.369 89 c C -0.178 173.617 174.090 -0.492 0.000 1.258 89 c CA -0.847 55.113 56.329 -0.616 0.000 1.876 89 c CB 0.958 42.682 42.510 -1.310 0.000 2.256 89 c HN 1.160 nan 8.230 nan 0.000 0.510 90 A N 0.080 122.549 122.820 -0.585 0.000 2.599 90 A HA 0.971 5.290 4.320 -0.003 0.000 0.294 90 A C -0.904 176.476 177.584 -0.341 0.000 1.055 90 A CA 0.199 51.877 52.037 -0.598 0.000 0.683 90 A CB 0.675 19.041 19.000 -1.055 0.000 1.278 90 A HN 2.809 nan 8.150 nan 0.000 0.412 91 A N 0.776 123.461 122.820 -0.225 0.000 2.577 91 A HA 0.603 4.921 4.320 -0.003 0.000 0.297 91 A C -1.053 176.549 177.584 0.029 0.000 1.060 91 A CA -0.295 51.704 52.037 -0.062 0.000 0.697 91 A CB 0.614 19.574 19.000 -0.067 0.000 1.281 91 A HN 1.824 nan 8.150 nan 0.000 0.402 92 W N 2.942 124.208 121.300 -0.056 0.000 2.223 92 W HA 0.233 4.891 4.660 -0.003 0.000 0.334 92 W C -1.068 175.437 176.519 -0.022 0.000 1.334 92 W CA 0.933 58.263 57.345 -0.025 0.000 1.246 92 W CB 0.756 30.209 29.460 -0.012 0.000 1.184 92 W HN 0.739 nan 8.180 nan 0.000 0.563 93 D N 4.631 124.631 120.400 -0.667 0.000 2.427 93 D HA 0.020 4.659 4.640 -0.003 0.000 0.226 93 D C 0.626 176.662 176.300 -0.441 0.000 1.076 93 D CA -0.231 53.525 54.000 -0.406 0.000 0.849 93 D CB 0.929 41.533 40.800 -0.326 0.000 1.052 93 D HN 0.307 nan 8.370 nan 0.000 0.515 94 D N 1.287 121.658 120.400 -0.049 0.000 2.092 94 D HA -0.200 4.438 4.640 -0.003 0.000 0.193 94 D C 2.038 178.365 176.300 0.045 0.000 0.994 94 D CA 1.574 55.659 54.000 0.141 0.000 0.828 94 D CB -0.007 40.887 40.800 0.156 0.000 0.963 94 D HN 0.496 nan 8.370 nan 0.000 0.450 95 S N -0.375 115.318 115.700 -0.012 0.000 2.406 95 S HA -0.070 4.399 4.470 -0.003 0.000 0.228 95 S C 1.771 176.339 174.600 -0.053 0.000 1.020 95 S CA 0.482 58.671 58.200 -0.018 0.000 0.965 95 S CB -0.092 63.096 63.200 -0.020 0.000 0.798 95 S HN 0.080 nan 8.310 nan 0.000 0.488 96 L N 1.238 122.388 121.223 -0.122 0.000 2.375 96 L HA 0.284 4.622 4.340 -0.003 0.000 0.215 96 L C 0.061 176.800 176.870 -0.219 0.000 1.108 96 L CA 0.938 55.680 54.840 -0.163 0.000 0.830 96 L CB -1.878 40.063 42.059 -0.197 0.000 0.959 96 L HN 0.282 nan 8.230 nan 0.000 0.457 97 D N -0.098 120.135 120.400 -0.278 0.000 2.927 97 D HA -0.110 4.528 4.640 -0.003 0.000 0.236 97 D C -0.662 175.262 176.300 -0.627 0.000 1.163 97 D CA 0.797 54.651 54.000 -0.242 0.000 0.801 97 D CB -0.374 40.470 40.800 0.073 0.000 0.975 97 D HN 0.152 nan 8.370 nan 0.000 0.413 98 V N -3.206 115.827 119.914 -1.468 0.000 3.314 98 V HA 0.825 4.943 4.120 -0.003 0.000 0.285 98 V C -0.507 174.864 176.094 -1.205 0.000 1.630 98 V CA -0.955 60.643 62.300 -1.170 0.000 1.054 98 V CB 1.714 33.274 31.823 -0.439 0.000 1.191 98 V HN 0.338 nan 8.190 nan 0.000 0.472 99 A N 0.578 123.161 122.820 -0.396 0.000 2.301 99 A HA 0.828 5.146 4.320 -0.003 0.000 0.298 99 A C -0.504 177.085 177.584 0.008 0.000 1.185 99 A CA -0.557 51.475 52.037 -0.009 0.000 0.830 99 A CB 0.943 20.113 19.000 0.284 0.000 1.112 99 A HN 1.408 nan 8.150 nan 0.000 0.508 100 V N 3.512 123.410 119.914 -0.027 0.000 2.409 100 V HA 0.433 4.551 4.120 -0.003 0.000 0.291 100 V C -0.748 175.349 176.094 0.005 0.000 1.020 100 V CA -0.270 62.033 62.300 0.006 0.000 0.848 100 V CB 0.951 32.713 31.823 -0.100 0.000 0.990 100 V HN 0.773 nan 8.190 nan 0.000 0.430 101 F N 2.022 121.921 119.950 -0.085 0.000 2.408 101 F HA 0.737 5.262 4.527 -0.003 0.000 0.325 101 F C 1.141 176.931 175.800 -0.018 0.000 1.082 101 F CA -0.164 57.798 58.000 -0.063 0.000 1.032 101 F CB 1.270 40.195 39.000 -0.124 0.000 1.259 101 F HN 0.562 nan 8.300 nan 0.000 0.503 102 G N 0.137 109.023 108.800 0.143 0.000 2.572 102 G HA2 0.304 4.263 3.960 -0.003 0.000 0.261 102 G HA3 0.304 4.263 3.960 -0.003 0.000 0.261 102 G C 0.552 175.626 174.900 0.290 0.000 1.197 102 G CA -0.416 44.773 45.100 0.150 0.000 0.870 102 G HN 0.649 nan 8.290 nan 0.000 0.548 103 T N 0.038 114.722 114.554 0.216 0.000 2.962 103 T HA 0.291 4.639 4.350 -0.003 0.000 0.270 103 T C 1.216 176.105 174.700 0.314 0.000 1.088 103 T CA 1.506 63.739 62.100 0.222 0.000 1.127 103 T CB -0.577 68.370 68.868 0.133 0.000 0.883 103 T HN 1.835 nan 8.240 nan 0.000 0.493 104 G N 0.734 109.704 108.800 0.283 0.000 2.907 104 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.686 104 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.686 104 G C -0.569 174.318 174.900 -0.022 0.000 1.115 104 G CA -0.784 44.279 45.100 -0.061 0.000 0.760 104 G HN 0.265 nan 8.290 nan 0.000 0.620 105 T N 2.905 117.414 114.554 -0.076 0.000 2.848 105 T HA 0.643 4.992 4.350 -0.003 0.000 0.285 105 T C -0.137 174.595 174.700 0.053 0.000 0.995 105 T CA -0.798 61.325 62.100 0.039 0.000 0.970 105 T CB 1.907 70.842 68.868 0.112 0.000 0.976 105 T HN 0.925 nan 8.240 nan 0.000 0.441 106 K N 3.149 123.584 120.400 0.058 0.000 2.339 106 K HA 0.464 4.782 4.320 -0.003 0.000 0.264 106 K C -1.072 175.583 176.600 0.092 0.000 0.986 106 K CA -0.615 55.715 56.287 0.073 0.000 0.866 106 K CB 1.154 33.676 32.500 0.037 0.000 1.103 106 K HN 0.367 nan 8.250 nan 0.000 0.441 107 V N 3.823 123.822 119.914 0.141 0.000 2.498 107 V HA 0.242 4.360 4.120 -0.003 0.000 0.279 107 V C -0.085 176.049 176.094 0.066 0.000 1.048 107 V CA -0.254 62.103 62.300 0.095 0.000 0.967 107 V CB 1.399 33.291 31.823 0.115 0.000 0.988 107 V HN 0.858 nan 8.190 nan 0.000 0.473 108 T N 4.627 119.202 114.554 0.037 0.000 2.770 108 T HA 0.426 4.774 4.350 -0.003 0.000 0.283 108 T C -0.291 174.416 174.700 0.012 0.000 0.988 108 T CA -0.416 61.701 62.100 0.029 0.000 0.957 108 T CB 1.327 70.214 68.868 0.033 0.000 0.930 108 T HN 0.322 nan 8.240 nan 0.000 0.443 109 V N 5.423 125.338 119.914 0.002 0.000 2.320 109 V HA 0.264 4.383 4.120 -0.003 0.000 0.265 109 V C 0.443 176.533 176.094 -0.007 0.000 1.048 109 V CA -0.739 61.550 62.300 -0.018 0.000 0.865 109 V CB -0.180 31.618 31.823 -0.042 0.000 1.043 109 V HN 0.775 nan 8.190 nan 0.000 0.474 110 L N 3.662 124.888 121.223 0.004 0.000 2.439 110 L HA 0.431 4.770 4.340 -0.003 0.000 0.269 110 L C 1.391 178.274 176.870 0.022 0.000 1.179 110 L CA 0.431 55.284 54.840 0.022 0.000 0.828 110 L CB 0.329 42.399 42.059 0.018 0.000 1.106 110 L HN 0.887 nan 8.230 nan 0.000 0.467 111 G N 2.243 111.072 108.800 0.049 0.000 2.334 111 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.279 111 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.279 111 G C 0.075 175.003 174.900 0.047 0.000 0.918 111 G CA 0.011 45.147 45.100 0.059 0.000 1.314 111 G HN 0.672 nan 8.290 nan 0.000 0.463 112 Q N 0.175 120.007 119.800 0.054 0.000 2.314 112 Q HA 0.290 4.628 4.340 -0.003 0.000 0.258 112 Q C -1.506 174.550 176.000 0.093 0.000 0.954 112 Q CA -1.484 54.303 55.803 -0.027 0.000 0.890 112 Q CB 0.775 29.335 28.738 -0.297 0.000 1.210 112 Q HN 0.334 nan 8.270 nan 0.000 0.410 113 P HA -0.073 nan 4.420 nan 0.000 0.269 113 P C -0.929 176.511 177.300 0.235 0.000 1.205 113 P CA 0.373 63.541 63.100 0.115 0.000 0.780 113 P CB 0.480 32.221 31.700 0.070 0.000 0.858 114 K N 1.036 121.555 120.400 0.199 0.000 2.227 114 K HA 0.575 4.894 4.320 -0.003 0.000 0.280 114 K C -0.687 176.061 176.600 0.246 0.000 1.041 114 K CA -0.408 56.020 56.287 0.235 0.000 0.905 114 K CB 1.010 33.581 32.500 0.117 0.000 1.068 114 K HN 0.477 nan 8.250 nan 0.000 0.470 115 A N 4.325 127.356 122.820 0.351 0.000 2.323 115 A HA 0.293 4.611 4.320 -0.003 0.000 0.305 115 A C -0.727 177.091 177.584 0.390 0.000 1.275 115 A CA -0.956 51.271 52.037 0.315 0.000 0.804 115 A CB 0.383 19.552 19.000 0.280 0.000 1.152 115 A HN 0.658 nan 8.150 nan 0.000 0.487 116 N N 4.034 122.918 118.700 0.307 0.000 2.497 116 N HA 0.304 5.042 4.740 -0.003 0.000 0.268 116 N C -2.382 173.205 175.510 0.128 0.000 1.171 116 N CA -1.038 52.192 53.050 0.300 0.000 0.948 116 N CB 0.695 39.298 38.487 0.193 0.000 1.069 116 N HN 0.459 nan 8.380 nan 0.000 0.460 117 P HA 0.073 nan 4.420 nan 0.000 0.270 117 P C -0.499 176.793 177.300 -0.013 0.000 1.223 117 P CA -0.079 62.990 63.100 -0.052 0.000 0.785 117 P CB 0.538 31.999 31.700 -0.399 0.000 0.923 118 T N 0.865 115.432 114.554 0.023 0.000 2.795 118 T HA 0.377 4.725 4.350 -0.003 0.000 0.282 118 T C -0.139 174.552 174.700 -0.014 0.000 0.980 118 T CA -0.393 61.715 62.100 0.014 0.000 1.012 118 T CB 0.708 69.603 68.868 0.044 0.000 0.936 118 T HN 0.091 nan 8.240 nan 0.000 0.457 119 V N 3.846 123.735 119.914 -0.041 0.000 2.417 119 V HA 0.594 4.712 4.120 -0.003 0.000 0.291 119 V C -0.021 176.034 176.094 -0.065 0.000 1.024 119 V CA -0.782 61.480 62.300 -0.065 0.000 0.861 119 V CB 1.747 33.506 31.823 -0.106 0.000 0.985 119 V HN 1.017 nan 8.190 nan 0.000 0.436 120 T N 5.759 120.281 114.554 -0.055 0.000 2.890 120 T HA 0.516 4.864 4.350 -0.003 0.000 0.295 120 T C -0.871 173.751 174.700 -0.131 0.000 0.993 120 T CA -0.378 61.648 62.100 -0.125 0.000 0.979 120 T CB 1.567 70.359 68.868 -0.126 0.000 0.967 120 T HN 0.319 nan 8.240 nan 0.000 0.441 121 L N 3.911 125.023 121.223 -0.185 0.000 2.272 121 L HA 0.635 4.973 4.340 -0.003 0.000 0.289 121 L C -1.420 175.335 176.870 -0.191 0.000 1.032 121 L CA -1.008 53.781 54.840 -0.084 0.000 0.810 121 L CB -0.016 42.012 42.059 -0.052 0.000 1.205 121 L HN 0.569 nan 8.230 nan 0.000 0.422 122 F N 7.084 127.061 119.950 0.046 0.000 2.411 122 F HA 0.540 5.066 4.527 -0.002 0.000 0.352 122 F C -1.800 173.980 175.800 -0.034 0.000 1.123 122 F CA -1.758 56.250 58.000 0.014 0.000 1.044 122 F CB 1.122 40.121 39.000 -0.001 0.000 1.135 122 F HN 0.438 nan 8.300 nan 0.000 0.461 123 P HA 0.267 nan 4.420 nan 0.000 0.278 123 P C -2.739 174.428 177.300 -0.222 0.000 1.266 123 P CA -2.016 61.000 63.100 -0.139 0.000 0.807 123 P CB 0.267 31.994 31.700 0.045 0.000 1.094 124 P HA 0.010 nan 4.420 nan 0.000 0.263 124 P C 0.489 177.690 177.300 -0.165 0.000 1.175 124 P CA 0.793 63.654 63.100 -0.399 0.000 0.761 124 P CB 0.143 31.441 31.700 -0.672 0.000 0.794 125 S N 1.465 117.103 115.700 -0.103 0.000 2.617 125 S HA 0.137 4.606 4.470 -0.003 0.000 0.259 125 S C 1.553 176.142 174.600 -0.019 0.000 1.301 125 S CA 0.141 58.318 58.200 -0.040 0.000 0.984 125 S CB 0.226 63.396 63.200 -0.049 0.000 0.954 125 S HN 0.534 nan 8.310 nan 0.000 0.572 126 S N 1.189 116.892 115.700 0.005 0.000 2.325 126 S HA 0.005 4.473 4.470 -0.003 0.000 0.214 126 S C 1.562 176.164 174.600 0.004 0.000 1.031 126 S CA 0.634 58.846 58.200 0.019 0.000 0.972 126 S CB -1.046 62.172 63.200 0.029 0.000 0.908 126 S HN 0.804 nan 8.310 nan 0.000 0.453 127 E N 1.235 121.431 120.200 -0.005 0.000 2.233 127 E HA -0.297 4.051 4.350 -0.003 0.000 0.210 127 E C 1.980 178.568 176.600 -0.020 0.000 1.046 127 E CA 1.819 58.211 56.400 -0.014 0.000 0.844 127 E CB -0.187 29.498 29.700 -0.025 0.000 0.741 127 E HN 0.796 nan 8.360 nan 0.000 0.465 128 E N -0.318 119.864 120.200 -0.030 0.000 2.472 128 E HA -0.015 4.334 4.350 -0.003 0.000 0.196 128 E C 1.828 178.412 176.600 -0.026 0.000 1.033 128 E CA -0.098 56.279 56.400 -0.039 0.000 0.886 128 E CB 0.320 29.980 29.700 -0.067 0.000 0.944 128 E HN 0.223 nan 8.360 nan 0.000 0.492 129 L N 0.228 121.448 121.223 -0.006 0.000 2.357 129 L HA 0.060 4.398 4.340 -0.003 0.000 0.211 129 L C 1.048 177.935 176.870 0.028 0.000 1.075 129 L CA 0.372 55.224 54.840 0.021 0.000 0.830 129 L CB 0.293 42.381 42.059 0.050 0.000 0.996 129 L HN 0.065 nan 8.230 nan 0.000 0.467 130 Q N -0.045 119.767 119.800 0.020 0.000 2.399 130 Q HA 0.385 4.723 4.340 -0.003 0.000 0.307 130 Q C 0.540 176.545 176.000 0.008 0.000 0.933 130 Q CA 0.272 56.086 55.803 0.018 0.000 0.995 130 Q CB 0.651 29.400 28.738 0.018 0.000 1.191 130 Q HN 0.284 nan 8.270 nan 0.000 0.426 131 A N 0.390 123.214 122.820 0.006 0.000 2.654 131 A HA 0.167 4.485 4.320 -0.003 0.000 0.203 131 A C 0.046 177.630 177.584 -0.001 0.000 1.306 131 A CA -0.475 51.560 52.037 -0.002 0.000 1.041 131 A CB 0.061 19.054 19.000 -0.011 0.000 1.217 131 A HN 0.343 nan 8.150 nan 0.000 0.510 132 N N -0.253 118.452 118.700 0.008 0.000 2.738 132 N HA -0.161 4.578 4.740 -0.003 0.000 0.249 132 N C -0.515 174.999 175.510 0.006 0.000 1.047 132 N CA 1.731 54.790 53.050 0.014 0.000 0.707 132 N CB -0.974 37.523 38.487 0.017 0.000 0.937 132 N HN 0.721 nan 8.380 nan 0.000 0.545 133 K N -0.415 119.981 120.400 -0.006 0.000 2.443 133 K HA 0.869 5.187 4.320 -0.003 0.000 0.251 133 K C -1.257 175.315 176.600 -0.047 0.000 0.972 133 K CA -0.665 55.606 56.287 -0.027 0.000 0.833 133 K CB 1.915 34.391 32.500 -0.040 0.000 1.317 133 K HN 0.096 nan 8.250 nan 0.000 0.441 134 A N 1.464 124.237 122.820 -0.079 0.000 2.476 134 A HA 0.516 4.835 4.320 -0.003 0.000 0.280 134 A C -1.262 176.202 177.584 -0.200 0.000 1.081 134 A CA -0.582 51.361 52.037 -0.158 0.000 0.753 134 A CB 1.237 20.159 19.000 -0.131 0.000 1.248 134 A HN 0.503 nan 8.150 nan 0.000 0.424 135 T N 2.291 116.707 114.554 -0.230 0.000 2.886 135 T HA 0.657 5.005 4.350 -0.003 0.000 0.292 135 T C -0.724 173.832 174.700 -0.240 0.000 1.012 135 T CA -0.376 61.601 62.100 -0.206 0.000 0.982 135 T CB 1.287 70.079 68.868 -0.127 0.000 1.018 135 T HN 0.409 nan 8.240 nan 0.000 0.451 136 L N 2.478 123.569 121.223 -0.220 0.000 2.329 136 L HA 0.779 5.117 4.340 -0.003 0.000 0.279 136 L C -0.655 176.291 176.870 0.126 0.000 1.014 136 L CA -0.761 54.024 54.840 -0.093 0.000 0.814 136 L CB 1.947 43.926 42.059 -0.133 0.000 1.257 136 L HN 0.426 nan 8.230 nan 0.000 0.424 137 V N 1.209 121.281 119.914 0.263 0.000 2.588 137 V HA 0.347 4.466 4.120 -0.003 0.000 0.304 137 V C -0.887 175.457 176.094 0.416 0.000 1.042 137 V CA -0.698 61.808 62.300 0.345 0.000 0.877 137 V CB 1.997 33.938 31.823 0.198 0.000 0.996 137 V HN 0.869 nan 8.190 nan 0.000 0.425 138 c N 7.012 125.851 118.600 0.399 0.000 2.301 138 c HA 0.663 5.231 4.570 -0.003 0.000 0.313 138 c C -0.325 173.871 174.090 0.176 0.000 1.121 138 c CA -0.597 55.837 56.329 0.174 0.000 1.507 138 c CB -0.566 41.919 42.510 -0.042 0.000 1.975 138 c HN 0.817 nan 8.230 nan 0.000 0.425 139 L N 7.517 128.854 121.223 0.190 0.000 2.281 139 L HA 0.589 4.928 4.340 -0.003 0.000 0.285 139 L C -0.282 176.648 176.870 0.100 0.000 1.074 139 L CA 0.356 55.306 54.840 0.182 0.000 0.817 139 L CB 0.587 42.813 42.059 0.278 0.000 1.168 139 L HN 0.609 nan 8.230 nan 0.000 0.434 140 I N 5.311 125.939 120.570 0.097 0.000 2.428 140 I HA 0.360 4.528 4.170 -0.003 0.000 0.279 140 I C -0.089 176.156 176.117 0.212 0.000 1.040 140 I CA -0.240 61.075 61.300 0.024 0.000 1.171 140 I CB 0.698 38.612 38.000 -0.143 0.000 1.312 140 I HN 0.688 nan 8.210 nan 0.000 0.470 141 S N 2.510 118.334 115.700 0.206 0.000 2.759 141 S HA 0.511 4.979 4.470 -0.003 0.000 0.310 141 S C -0.099 174.704 174.600 0.338 0.000 1.123 141 S CA -0.707 57.673 58.200 0.301 0.000 0.959 141 S CB 1.733 65.039 63.200 0.177 0.000 1.172 141 S HN 0.607 nan 8.310 nan 0.000 0.539 142 D N 0.209 120.766 120.400 0.262 0.000 2.723 142 D HA -0.127 4.511 4.640 -0.003 0.000 0.236 142 D C -0.604 175.865 176.300 0.282 0.000 1.138 142 D CA 1.173 55.292 54.000 0.198 0.000 0.676 142 D CB -1.680 39.203 40.800 0.138 0.000 1.069 142 D HN 0.523 nan 8.370 nan 0.000 0.430 143 F N -1.062 118.939 119.950 0.085 0.000 2.507 143 F HA 0.765 5.290 4.527 -0.003 0.000 0.327 143 F C -0.710 175.260 175.800 0.283 0.000 1.068 143 F CA -1.554 56.460 58.000 0.024 0.000 0.965 143 F CB 1.421 40.199 39.000 -0.370 0.000 1.192 143 F HN -0.094 nan 8.300 nan 0.000 0.476 144 Y N 2.272 122.762 120.300 0.316 0.000 2.424 144 Y HA 0.516 5.064 4.550 -0.003 0.000 0.323 144 Y C -3.046 173.090 175.900 0.394 0.000 1.174 144 Y CA -2.410 55.869 58.100 0.298 0.000 1.060 144 Y CB 2.255 40.845 38.460 0.216 0.000 1.314 144 Y HN 0.467 nan 8.280 nan 0.000 0.439 145 P HA 0.246 nan 4.420 nan 0.000 0.282 145 P C -0.097 176.936 177.300 -0.444 0.000 1.286 145 P CA 0.011 62.466 63.100 -1.075 0.000 0.777 145 P CB 0.707 31.968 31.700 -0.732 0.000 1.184 146 G N -0.998 107.292 108.800 -0.849 0.000 3.943 146 G HA2 0.495 4.453 3.960 -0.003 0.000 0.275 146 G HA3 0.495 4.453 3.960 -0.003 0.000 0.275 146 G C -0.436 174.215 174.900 -0.415 0.000 1.234 146 G CA -0.042 44.321 45.100 -1.228 0.000 1.522 146 G HN 0.609 nan 8.290 nan 0.000 0.636 147 A N 0.167 122.981 122.820 -0.009 0.000 2.408 147 A HA 0.821 5.139 4.320 -0.003 0.000 0.295 147 A C -0.561 177.109 177.584 0.143 0.000 1.040 147 A CA -0.444 51.622 52.037 0.048 0.000 0.707 147 A CB 1.772 20.762 19.000 -0.017 0.000 1.235 147 A HN 1.353 nan 8.150 nan 0.000 0.418 148 V N -0.972 118.978 119.914 0.059 0.000 3.206 148 V HA 0.930 5.048 4.120 -0.003 0.000 0.305 148 V C -0.486 175.586 176.094 -0.036 0.000 1.257 148 V CA -0.609 61.671 62.300 -0.033 0.000 1.057 148 V CB 1.360 33.011 31.823 -0.286 0.000 1.075 148 V HN 0.822 nan 8.190 nan 0.000 0.443 149 T N 1.011 115.532 114.554 -0.055 0.000 2.912 149 T HA 0.826 5.174 4.350 -0.003 0.000 0.288 149 T C -0.900 173.758 174.700 -0.069 0.000 1.030 149 T CA -0.451 61.624 62.100 -0.041 0.000 1.020 149 T CB 1.705 70.557 68.868 -0.026 0.000 1.056 149 T HN 0.935 nan 8.240 nan 0.000 0.480 150 V N 1.255 121.144 119.914 -0.042 0.000 2.760 150 V HA 0.912 5.030 4.120 -0.003 0.000 0.309 150 V C -0.648 175.442 176.094 -0.007 0.000 1.077 150 V CA -0.910 61.356 62.300 -0.057 0.000 0.910 150 V CB 1.715 33.524 31.823 -0.023 0.000 1.008 150 V HN 1.132 nan 8.190 nan 0.000 0.424 151 A N 3.195 125.973 122.820 -0.070 0.000 2.488 151 A HA 0.872 5.190 4.320 -0.003 0.000 0.298 151 A C -2.057 175.486 177.584 -0.068 0.000 1.044 151 A CA -0.520 51.528 52.037 0.017 0.000 0.693 151 A CB 1.250 20.260 19.000 0.017 0.000 1.272 151 A HN 0.745 nan 8.150 nan 0.000 0.402 152 W N 1.235 122.545 121.300 0.017 0.000 2.689 152 W HA 0.734 5.392 4.660 -0.003 0.000 0.340 152 W C 0.161 176.716 176.519 0.059 0.000 1.060 152 W CA -0.277 57.096 57.345 0.045 0.000 1.218 152 W CB 2.087 31.571 29.460 0.040 0.000 1.410 152 W HN 0.621 nan 8.180 nan 0.000 0.528 153 K N 1.563 122.167 120.400 0.340 0.000 2.502 153 K HA 0.829 5.147 4.320 -0.003 0.000 0.257 153 K C -1.309 175.447 176.600 0.260 0.000 0.938 153 K CA -1.087 55.333 56.287 0.222 0.000 0.819 153 K CB 2.408 34.977 32.500 0.116 0.000 1.333 153 K HN 0.454 nan 8.250 nan 0.000 0.434 154 A N 2.046 124.947 122.820 0.134 0.000 2.375 154 A HA 0.431 4.749 4.320 -0.003 0.000 0.295 154 A C -0.857 176.708 177.584 -0.032 0.000 1.066 154 A CA -0.449 51.535 52.037 -0.088 0.000 0.722 154 A CB 0.649 19.558 19.000 -0.151 0.000 1.206 154 A HN 0.856 nan 8.150 nan 0.000 0.435 155 D N 1.787 122.143 120.400 -0.072 0.000 2.686 155 D HA -0.211 4.427 4.640 -0.003 0.000 0.235 155 D C 1.371 177.669 176.300 -0.003 0.000 1.160 155 D CA 2.866 56.849 54.000 -0.028 0.000 0.645 155 D CB -1.032 39.757 40.800 -0.018 0.000 1.039 155 D HN 1.961 nan 8.370 nan 0.000 0.423 156 G N -1.066 107.738 108.800 0.008 0.000 2.458 156 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.237 156 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.237 156 G C 0.588 175.508 174.900 0.033 0.000 1.113 156 G CA 0.647 45.757 45.100 0.018 0.000 0.655 156 G HN 0.673 nan 8.290 nan 0.000 0.513 157 S N 3.671 119.395 115.700 0.040 0.000 2.564 157 S HA 0.518 4.986 4.470 -0.003 0.000 0.278 157 S C -1.835 172.811 174.600 0.077 0.000 1.333 157 S CA -0.592 57.639 58.200 0.052 0.000 1.048 157 S CB 1.194 64.424 63.200 0.050 0.000 0.900 157 S HN 0.407 nan 8.310 nan 0.000 0.505 158 P HA -0.010 nan 4.420 nan 0.000 0.262 158 P C -0.891 176.473 177.300 0.107 0.000 1.182 158 P CA 0.021 63.174 63.100 0.090 0.000 0.761 158 P CB 0.274 32.013 31.700 0.065 0.000 0.795 159 V N 5.849 125.852 119.914 0.148 0.000 2.304 159 V HA 0.109 4.227 4.120 -0.003 0.000 0.269 159 V C 1.346 177.494 176.094 0.090 0.000 1.036 159 V CA 0.001 62.382 62.300 0.135 0.000 0.840 159 V CB 0.285 32.217 31.823 0.182 0.000 1.036 159 V HN 0.554 nan 8.190 nan 0.000 0.466 160 K N 3.359 123.792 120.400 0.054 0.000 2.832 160 K HA 0.762 5.081 4.320 -0.003 0.000 0.211 160 K C -0.167 176.434 176.600 0.002 0.000 1.112 160 K CA -0.224 56.082 56.287 0.031 0.000 1.108 160 K CB 1.164 33.685 32.500 0.034 0.000 0.899 160 K HN 0.497 nan 8.250 nan 0.000 0.464 161 A N 0.003 122.810 122.820 -0.022 0.000 2.512 161 A HA 0.615 4.933 4.320 -0.003 0.000 0.294 161 A C 0.479 178.002 177.584 -0.103 0.000 1.054 161 A CA -0.171 51.837 52.037 -0.048 0.000 0.756 161 A CB 1.186 20.173 19.000 -0.022 0.000 1.293 161 A HN 0.492 nan 8.150 nan 0.000 0.395 162 G N 0.341 109.064 108.800 -0.128 0.000 2.176 162 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.232 162 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.232 162 G C 0.233 174.964 174.900 -0.280 0.000 0.986 162 G CA 0.125 45.117 45.100 -0.179 0.000 0.643 162 G HN 1.665 nan 8.290 nan 0.000 0.522 163 V N 1.104 120.839 119.914 -0.298 0.000 2.607 163 V HA 0.666 4.785 4.120 -0.003 0.000 0.289 163 V C 0.006 175.892 176.094 -0.347 0.000 1.053 163 V CA -0.403 61.658 62.300 -0.398 0.000 0.996 163 V CB 1.750 33.376 31.823 -0.328 0.000 0.995 163 V HN 0.263 nan 8.190 nan 0.000 0.476 164 E N 2.025 121.911 120.200 -0.522 0.000 2.260 164 E HA 0.488 4.836 4.350 -0.003 0.000 0.266 164 E C -0.982 175.361 176.600 -0.428 0.000 0.887 164 E CA -0.385 55.673 56.400 -0.571 0.000 0.777 164 E CB 2.331 31.429 29.700 -1.003 0.000 1.205 164 E HN 0.721 nan 8.360 nan 0.000 0.414 165 T N 1.338 115.796 114.554 -0.159 0.000 2.863 165 T HA 0.390 4.739 4.350 -0.003 0.000 0.285 165 T C 0.039 174.759 174.700 0.035 0.000 1.009 165 T CA -0.528 61.567 62.100 -0.007 0.000 0.989 165 T CB 1.722 70.621 68.868 0.053 0.000 1.004 165 T HN 0.116 nan 8.240 nan 0.000 0.455 166 T N 4.238 118.855 114.554 0.105 0.000 2.856 166 T HA 0.260 4.609 4.350 -0.003 0.000 0.292 166 T C 0.278 175.049 174.700 0.119 0.000 0.980 166 T CA -0.812 61.365 62.100 0.128 0.000 1.091 166 T CB 0.318 69.293 68.868 0.178 0.000 0.936 166 T HN 0.276 nan 8.240 nan 0.000 0.503 167 K N 4.206 124.667 120.400 0.102 0.000 2.382 167 K HA 0.261 4.579 4.320 -0.003 0.000 0.275 167 K C -2.387 174.301 176.600 0.147 0.000 1.009 167 K CA -2.567 53.784 56.287 0.107 0.000 0.970 167 K CB -0.452 32.098 32.500 0.084 0.000 0.934 167 K HN 0.335 nan 8.250 nan 0.000 0.479 168 P HA 0.074 nan 4.420 nan 0.000 0.269 168 P C -0.585 176.875 177.300 0.268 0.000 1.209 168 P CA -0.192 63.058 63.100 0.251 0.000 0.776 168 P CB 0.638 32.478 31.700 0.234 0.000 0.876 169 S N 0.337 116.190 115.700 0.255 0.000 2.588 169 S HA 0.602 5.071 4.470 -0.003 0.000 0.275 169 S C -0.693 173.860 174.600 -0.078 0.000 1.130 169 S CA -1.080 57.198 58.200 0.130 0.000 0.855 169 S CB 1.390 64.626 63.200 0.061 0.000 1.116 169 S HN 0.084 nan 8.310 nan 0.000 0.472 170 K N 1.331 121.560 120.400 -0.284 0.000 2.382 170 K HA 0.294 4.612 4.320 -0.003 0.000 0.275 170 K C 0.239 176.704 176.600 -0.225 0.000 1.009 170 K CA 0.151 56.169 56.287 -0.449 0.000 0.970 170 K CB 0.353 32.590 32.500 -0.438 0.000 0.934 170 K HN 0.611 nan 8.250 nan 0.000 0.479 171 Q N 0.085 119.754 119.800 -0.217 0.000 2.169 171 Q HA 0.176 4.515 4.340 -0.003 0.000 0.234 171 Q C 1.139 177.076 176.000 -0.104 0.000 0.980 171 Q CA -0.363 55.373 55.803 -0.111 0.000 0.941 171 Q CB 1.256 29.952 28.738 -0.071 0.000 1.199 171 Q HN 0.767 nan 8.270 nan 0.000 0.496 172 S N 0.568 116.232 115.700 -0.060 0.000 2.382 172 S HA -0.197 4.271 4.470 -0.003 0.000 0.228 172 S C 1.221 175.791 174.600 -0.049 0.000 1.027 172 S CA 1.734 59.906 58.200 -0.046 0.000 0.991 172 S CB -0.487 62.701 63.200 -0.020 0.000 0.823 172 S HN 0.783 nan 8.310 nan 0.000 0.469 173 N N 1.741 120.411 118.700 -0.050 0.000 2.515 173 N HA 0.003 4.741 4.740 -0.003 0.000 0.191 173 N C 0.488 175.946 175.510 -0.088 0.000 1.182 173 N CA 0.592 53.614 53.050 -0.048 0.000 0.879 173 N CB -0.976 37.496 38.487 -0.025 0.000 0.984 173 N HN 0.525 nan 8.380 nan 0.000 0.453 174 N N -0.890 117.731 118.700 -0.132 0.000 2.901 174 N HA -0.162 4.577 4.740 -0.003 0.000 0.248 174 N C -1.261 174.096 175.510 -0.255 0.000 1.044 174 N CA 0.608 53.538 53.050 -0.201 0.000 0.847 174 N CB -0.795 37.584 38.487 -0.180 0.000 1.127 174 N HN 0.521 nan 8.380 nan 0.000 0.562 175 K N 0.183 120.468 120.400 -0.192 0.000 2.156 175 K HA 0.340 4.659 4.320 -0.003 0.000 0.250 175 K C -0.413 176.038 176.600 -0.248 0.000 0.955 175 K CA -0.476 55.751 56.287 -0.101 0.000 0.855 175 K CB 0.900 33.404 32.500 0.007 0.000 1.101 175 K HN -0.017 nan 8.250 nan 0.000 0.434 176 Y N 0.262 120.364 120.300 -0.329 0.000 2.300 176 Y HA 0.421 4.969 4.550 -0.003 0.000 0.328 176 Y C 0.417 175.989 175.900 -0.547 0.000 1.270 176 Y CA -0.279 57.458 58.100 -0.605 0.000 1.352 176 Y CB 1.308 39.051 38.460 -1.195 0.000 1.286 176 Y HN 0.580 nan 8.280 nan 0.000 0.536 177 A N 0.765 123.565 122.820 -0.034 0.000 2.549 177 A HA 0.954 5.272 4.320 -0.003 0.000 0.297 177 A C -1.364 176.412 177.584 0.321 0.000 1.061 177 A CA -0.060 52.130 52.037 0.254 0.000 0.690 177 A CB 1.385 20.467 19.000 0.136 0.000 1.287 177 A HN 1.085 nan 8.150 nan 0.000 0.402 178 A N 0.270 123.309 122.820 0.366 0.000 2.564 178 A HA 0.943 5.261 4.320 -0.003 0.000 0.291 178 A C -0.616 177.096 177.584 0.213 0.000 1.102 178 A CA -0.036 52.168 52.037 0.279 0.000 0.660 178 A CB 0.958 20.162 19.000 0.339 0.000 1.283 178 A HN 1.784 nan 8.150 nan 0.000 0.430 179 S N -0.587 115.233 115.700 0.200 0.000 2.579 179 S HA 0.815 5.283 4.470 -0.003 0.000 0.272 179 S C -0.784 173.969 174.600 0.255 0.000 1.141 179 S CA -0.543 57.791 58.200 0.222 0.000 0.843 179 S CB 1.789 65.136 63.200 0.244 0.000 1.122 179 S HN 1.241 nan 8.310 nan 0.000 0.468 180 S N 1.198 117.088 115.700 0.316 0.000 2.594 180 S HA 0.756 5.225 4.470 -0.003 0.000 0.296 180 S C -1.804 173.069 174.600 0.454 0.000 1.124 180 S CA -0.651 57.760 58.200 0.352 0.000 1.011 180 S CB 0.345 63.870 63.200 0.542 0.000 1.016 180 S HN 0.619 nan 8.310 nan 0.000 0.485 181 Y N 2.584 122.943 120.300 0.098 0.000 2.499 181 Y HA 0.853 5.402 4.550 -0.002 0.000 0.347 181 Y C -1.099 174.578 175.900 -0.371 0.000 0.987 181 Y CA -1.691 56.362 58.100 -0.079 0.000 1.044 181 Y CB 0.920 39.341 38.460 -0.065 0.000 1.245 181 Y HN 0.436 nan 8.280 nan 0.000 0.461 182 L N 2.828 123.750 121.223 -0.502 0.000 2.343 182 L HA 0.671 5.009 4.340 -0.003 0.000 0.278 182 L C -1.054 175.585 176.870 -0.385 0.000 0.996 182 L CA -0.411 54.013 54.840 -0.694 0.000 0.831 182 L CB 1.715 43.003 42.059 -1.286 0.000 1.232 182 L HN 0.763 nan 8.230 nan 0.000 0.413 183 S N 6.027 121.576 115.700 -0.250 0.000 2.475 183 S HA 0.762 5.230 4.470 -0.003 0.000 0.281 183 S C -0.200 174.299 174.600 -0.167 0.000 1.198 183 S CA -0.492 57.614 58.200 -0.157 0.000 1.063 183 S CB 0.817 63.975 63.200 -0.069 0.000 0.972 183 S HN 0.568 nan 8.310 nan 0.000 0.486 184 L N 1.580 122.712 121.223 -0.151 0.000 2.183 184 L HA 0.660 4.998 4.340 -0.003 0.000 0.253 184 L C 0.476 177.331 176.870 -0.025 0.000 1.048 184 L CA -1.026 53.759 54.840 -0.092 0.000 0.890 184 L CB 1.916 43.904 42.059 -0.118 0.000 1.476 184 L HN 0.654 nan 8.230 nan 0.000 0.455 185 T N -3.443 111.134 114.554 0.038 0.000 2.943 185 T HA 0.373 4.721 4.350 -0.003 0.000 0.284 185 T C -2.057 172.721 174.700 0.129 0.000 1.015 185 T CA -1.893 60.245 62.100 0.063 0.000 1.042 185 T CB 1.678 70.583 68.868 0.062 0.000 1.055 185 T HN 0.383 nan 8.240 nan 0.000 0.500 186 P HA -0.053 nan 4.420 nan 0.000 0.222 186 P C 1.096 178.519 177.300 0.205 0.000 1.147 186 P CA 0.869 64.084 63.100 0.192 0.000 0.790 186 P CB 0.293 32.070 31.700 0.129 0.000 0.780 187 E N 0.544 120.833 120.200 0.149 0.000 2.047 187 E HA -0.185 4.164 4.350 -0.003 0.000 0.191 187 E C 2.322 179.024 176.600 0.170 0.000 0.987 187 E CA 1.443 57.918 56.400 0.125 0.000 0.799 187 E CB -0.567 29.189 29.700 0.094 0.000 0.752 187 E HN 0.194 nan 8.360 nan 0.000 0.449 188 Q N -0.577 119.352 119.800 0.214 0.000 2.079 188 Q HA -0.120 4.218 4.340 -0.003 0.000 0.200 188 Q C 1.886 178.170 176.000 0.472 0.000 0.974 188 Q CA 1.493 57.485 55.803 0.315 0.000 0.840 188 Q CB -0.456 28.427 28.738 0.241 0.000 0.898 188 Q HN 0.487 nan 8.270 nan 0.000 0.430 189 W N 1.657 123.072 121.300 0.192 0.000 2.317 189 W HA -0.270 4.389 4.660 -0.002 0.000 0.318 189 W C 1.347 178.035 176.519 0.282 0.000 1.227 189 W CA 1.180 58.653 57.345 0.213 0.000 1.269 189 W CB 0.054 29.561 29.460 0.079 0.000 1.155 189 W HN 0.043 nan 8.180 nan 0.000 0.484 190 K N 0.504 120.896 120.400 -0.013 0.000 2.025 190 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 190 K C 2.214 178.738 176.600 -0.128 0.000 1.049 190 K CA 1.828 58.016 56.287 -0.165 0.000 0.933 190 K CB -1.154 31.331 32.500 -0.025 0.000 0.714 190 K HN 0.259 nan 8.250 nan 0.000 0.438 191 S N 0.776 116.468 115.700 -0.013 0.000 2.440 191 S HA -0.132 4.337 4.470 -0.003 0.000 0.238 191 S C 0.913 175.360 174.600 -0.255 0.000 1.010 191 S CA 0.592 58.738 58.200 -0.091 0.000 0.972 191 S CB -0.442 62.727 63.200 -0.051 0.000 0.774 191 S HN 0.239 nan 8.310 nan 0.000 0.501 192 H N 0.918 119.892 119.070 -0.160 0.000 2.544 192 H HA 0.450 5.004 4.556 -0.003 0.000 0.342 192 H C 1.200 176.338 175.328 -0.318 0.000 1.185 192 H CA -0.415 55.476 56.048 -0.262 0.000 1.264 192 H CB 1.123 30.623 29.762 -0.437 0.000 1.607 192 H HN 0.333 nan 8.280 nan 0.000 0.550 193 R N -0.213 120.181 120.500 -0.177 0.000 2.453 193 R HA 0.125 4.463 4.340 -0.003 0.000 0.233 193 R C -0.295 175.936 176.300 -0.115 0.000 0.895 193 R CA -0.059 55.943 56.100 -0.164 0.000 1.028 193 R CB 0.521 30.748 30.300 -0.123 0.000 1.255 193 R HN 0.361 nan 8.270 nan 0.000 0.571 194 S N -0.050 115.575 115.700 -0.124 0.000 2.571 194 S HA 0.667 5.135 4.470 -0.003 0.000 0.284 194 S C -1.385 173.169 174.600 -0.076 0.000 1.128 194 S CA -0.745 57.433 58.200 -0.037 0.000 0.970 194 S CB 1.335 64.523 63.200 -0.020 0.000 1.039 194 S HN 0.156 nan 8.310 nan 0.000 0.485 195 Y N 1.114 121.538 120.300 0.208 0.000 2.512 195 Y HA 0.753 5.301 4.550 -0.002 0.000 0.348 195 Y C 0.178 176.200 175.900 0.203 0.000 0.990 195 Y CA -0.294 57.972 58.100 0.276 0.000 1.033 195 Y CB 2.651 41.377 38.460 0.444 0.000 1.259 195 Y HN 1.042 nan 8.280 nan 0.000 0.461 196 S N 0.836 116.742 115.700 0.343 0.000 2.533 196 S HA 0.508 4.976 4.470 -0.003 0.000 0.271 196 S C -1.682 172.819 174.600 -0.166 0.000 1.143 196 S CA -0.803 57.441 58.200 0.073 0.000 0.891 196 S CB 1.163 64.385 63.200 0.037 0.000 1.105 196 S HN 0.824 nan 8.310 nan 0.000 0.468 197 c N 3.451 121.794 118.600 -0.428 0.000 2.281 197 c HA 0.736 5.304 4.570 -0.003 0.000 0.325 197 c C -0.321 173.519 174.090 -0.416 0.000 1.282 197 c CA 0.005 55.867 56.329 -0.778 0.000 1.640 197 c CB 0.152 42.150 42.510 -0.854 0.000 2.288 197 c HN 0.979 nan 8.230 nan 0.000 0.507 198 Q N 5.157 124.735 119.800 -0.370 0.000 2.327 198 Q HA 0.647 4.985 4.340 -0.003 0.000 0.270 198 Q C -1.798 174.085 176.000 -0.196 0.000 1.022 198 Q CA -0.404 55.272 55.803 -0.213 0.000 0.773 198 Q CB 1.665 30.323 28.738 -0.133 0.000 1.251 198 Q HN 0.649 nan 8.270 nan 0.000 0.457 199 V N 3.683 123.492 119.914 -0.175 0.000 2.417 199 V HA 0.446 4.565 4.120 -0.003 0.000 0.291 199 V C -0.322 175.702 176.094 -0.116 0.000 1.024 199 V CA -0.430 61.769 62.300 -0.167 0.000 0.861 199 V CB 1.828 33.524 31.823 -0.212 0.000 0.985 199 V HN 0.848 nan 8.190 nan 0.000 0.436 200 T N 4.190 118.691 114.554 -0.088 0.000 2.771 200 T HA 0.567 4.915 4.350 -0.003 0.000 0.281 200 T C -0.915 173.790 174.700 0.007 0.000 0.982 200 T CA -0.341 61.735 62.100 -0.040 0.000 0.978 200 T CB 0.793 69.640 68.868 -0.034 0.000 0.930 200 T HN 0.797 nan 8.240 nan 0.000 0.447 201 H N 1.901 120.911 119.070 -0.100 0.000 2.856 201 H HA 0.295 4.850 4.556 -0.002 0.000 0.355 201 H C -0.470 174.827 175.328 -0.050 0.000 1.079 201 H CA -0.508 55.487 56.048 -0.088 0.000 1.240 201 H CB 0.879 30.579 29.762 -0.103 0.000 1.701 201 H HN 0.526 nan 8.280 nan 0.000 0.527 202 E N 3.819 123.846 120.200 -0.289 0.000 2.106 202 E HA -0.227 4.121 4.350 -0.003 0.000 0.175 202 E C 0.928 177.448 176.600 -0.133 0.000 1.448 202 E CA 1.342 57.579 56.400 -0.273 0.000 0.672 202 E CB -1.655 27.789 29.700 -0.426 0.000 1.057 202 E HN 1.145 nan 8.360 nan 0.000 0.321 203 G N 0.132 108.882 108.800 -0.082 0.000 2.168 203 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.257 203 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.257 203 G C 0.167 175.047 174.900 -0.033 0.000 0.997 203 G CA 1.051 46.121 45.100 -0.050 0.000 0.708 203 G HN 1.115 nan 8.290 nan 0.000 0.520 204 S N -0.804 114.881 115.700 -0.026 0.000 2.538 204 S HA 0.809 5.278 4.470 -0.003 0.000 0.288 204 S C -0.399 174.196 174.600 -0.008 0.000 1.108 204 S CA 0.506 58.700 58.200 -0.010 0.000 0.971 204 S CB 2.453 65.657 63.200 0.006 0.000 1.041 204 S HN 0.664 nan 8.310 nan 0.000 0.483 205 T N 2.986 117.530 114.554 -0.017 0.000 2.824 205 T HA 0.619 4.967 4.350 -0.003 0.000 0.282 205 T C -1.019 173.658 174.700 -0.038 0.000 0.993 205 T CA -0.612 61.469 62.100 -0.031 0.000 0.967 205 T CB 1.416 70.264 68.868 -0.033 0.000 0.960 205 T HN 0.914 nan 8.240 nan 0.000 0.441 206 V N 2.708 122.588 119.914 -0.057 0.000 2.588 206 V HA 0.720 4.838 4.120 -0.003 0.000 0.304 206 V C -1.051 174.991 176.094 -0.087 0.000 1.042 206 V CA -0.636 61.626 62.300 -0.062 0.000 0.877 206 V CB 1.716 33.502 31.823 -0.061 0.000 0.996 206 V HN 0.966 nan 8.190 nan 0.000 0.425 207 E N 5.274 125.427 120.200 -0.078 0.000 2.234 207 E HA 0.531 4.879 4.350 -0.003 0.000 0.266 207 E C -1.336 175.215 176.600 -0.083 0.000 0.877 207 E CA -0.823 55.520 56.400 -0.094 0.000 0.758 207 E CB 1.803 31.459 29.700 -0.072 0.000 1.170 207 E HN 0.710 nan 8.360 nan 0.000 0.415 208 K N 2.352 122.690 120.400 -0.104 0.000 2.292 208 K HA 0.330 4.649 4.320 -0.003 0.000 0.257 208 K C -0.666 175.902 176.600 -0.053 0.000 0.940 208 K CA -0.744 55.496 56.287 -0.078 0.000 0.811 208 K CB 2.064 34.509 32.500 -0.092 0.000 1.120 208 K HN 0.625 nan 8.250 nan 0.000 0.428 209 T N -1.118 113.431 114.554 -0.007 0.000 2.885 209 T HA 0.534 4.882 4.350 -0.003 0.000 0.285 209 T C -0.757 173.999 174.700 0.094 0.000 1.019 209 T CA -0.688 61.441 62.100 0.049 0.000 1.010 209 T CB 1.545 70.440 68.868 0.045 0.000 1.022 209 T HN 0.217 nan 8.240 nan 0.000 0.466 210 V N 1.847 121.876 119.914 0.192 0.000 2.735 210 V HA 0.868 4.986 4.120 -0.003 0.000 0.310 210 V C -0.495 175.811 176.094 0.353 0.000 1.061 210 V CA -0.571 61.897 62.300 0.279 0.000 0.913 210 V CB 1.758 33.767 31.823 0.311 0.000 1.005 210 V HN 1.396 nan 8.190 nan 0.000 0.428 211 A N 6.367 129.366 122.820 0.300 0.000 2.374 211 A HA 0.857 5.175 4.320 -0.003 0.000 0.305 211 A C -2.845 174.817 177.584 0.130 0.000 1.053 211 A CA -1.836 50.293 52.037 0.154 0.000 0.726 211 A CB 1.667 20.708 19.000 0.069 0.000 1.229 211 A HN 0.650 nan 8.150 nan 0.000 0.431 212 P HA 0.060 nan 4.420 nan 0.000 0.238 212 P C 0.384 177.674 177.300 -0.017 0.000 1.090 212 P CA 2.253 65.099 63.100 -0.424 0.000 0.944 212 P CB -0.598 30.651 31.700 -0.752 0.000 0.881 213 T N 0.702 115.395 114.554 0.232 0.000 0.541 213 T HA -0.208 4.141 4.350 -0.003 0.000 0.774 213 T C -0.319 174.456 174.700 0.125 0.000 0.992 213 T CA -0.119 62.105 62.100 0.207 0.000 4.077 213 T CB -0.460 68.498 68.868 0.150 0.000 2.303 213 T HN 0.453 nan 8.240 nan 0.000 0.398 214 E N 0.884 121.155 120.200 0.118 0.000 2.846 214 E HA 0.521 4.869 4.350 -0.003 0.000 0.363 214 E C -0.054 176.589 176.600 0.072 0.000 0.933 214 E CA 0.252 56.700 56.400 0.080 0.000 0.766 214 E CB 0.717 30.457 29.700 0.067 0.000 1.404 214 E HN 1.336 nan 8.360 nan 0.000 0.408 215 C N 0.678 120.013 119.300 0.058 0.000 0.489 215 C HA 0.207 4.665 4.460 -0.003 0.000 0.039 215 C C -0.648 174.371 174.990 0.049 0.000 0.212 215 C CA -0.214 58.834 59.018 0.050 0.000 0.522 215 C CB -0.318 27.452 27.740 0.050 0.000 3.174 215 C HN 0.816 nan 8.230 nan 0.000 1.102 216 S N 0.000 115.726 115.700 0.043 0.000 2.498 216 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 216 S CA 0.000 58.224 58.200 0.040 0.000 1.107 216 S CB 0.000 63.220 63.200 0.033 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517