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 2fyk_1_B DATA FIRST_RESID 2 DATA SEQUENCE LGLKTSIIGR RVIYFQEITS TNEFAKTSYL EEGTVIVADK QTXGHGRLNR DATA SEQUENCE KWESPEGGLW LSIVLSPKVP QKDLPKIVFL GAVGVVETLK EFSIDGRIKW DATA SEQUENCE PNDVLVNYKK IAGVLVEGKG DKIVLGIGLN VNNKVPNGAT SXKLELGSEV DATA SEQUENCE PLLSVFRSLI TNLDRLYLNF LKNPXDILNL VRDNXILGVR VKILGDGSFE DATA SEQUENCE GIAEDIDDFG RLIIRLDSGE VKKVIYGDVS LRFL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.026 0.000 1.165 2 L CA 0.000 54.843 54.840 0.004 0.000 0.813 2 L CB 0.000 42.071 42.059 0.020 0.000 0.961 3 G N 2.654 111.469 108.800 0.024 0.000 2.323 3 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.292 3 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.292 3 G C 0.101 175.024 174.900 0.039 0.000 1.040 3 G CA 0.335 45.451 45.100 0.026 0.000 0.942 3 G HN 0.204 nan 8.290 nan 0.000 0.506 4 L N -0.634 120.621 121.223 0.053 0.000 2.456 4 L HA 0.252 4.591 4.340 -0.001 0.000 0.272 4 L C 1.317 178.211 176.870 0.041 0.000 1.189 4 L CA -0.122 54.754 54.840 0.059 0.000 0.846 4 L CB 0.547 42.656 42.059 0.082 0.000 1.111 4 L HN 0.002 nan 8.230 nan 0.000 0.475 5 K N 0.852 121.272 120.400 0.033 0.000 2.373 5 K HA 0.134 4.453 4.320 -0.001 0.000 0.202 5 K C 0.521 177.137 176.600 0.026 0.000 1.025 5 K CA -0.021 56.282 56.287 0.026 0.000 1.115 5 K CB 0.189 32.702 32.500 0.021 0.000 0.858 5 K HN 0.745 nan 8.250 nan 0.000 0.525 6 T N -1.557 113.012 114.554 0.026 0.000 2.856 6 T HA 0.153 4.502 4.350 -0.001 0.000 0.306 6 T C 1.367 176.088 174.700 0.036 0.000 1.062 6 T CA -0.226 61.890 62.100 0.027 0.000 1.083 6 T CB 1.316 70.194 68.868 0.018 0.000 0.984 6 T HN -0.100 nan 8.240 nan 0.000 0.542 7 S N 0.681 116.408 115.700 0.044 0.000 2.371 7 S HA 0.158 4.627 4.470 -0.001 0.000 0.221 7 S C 1.660 176.298 174.600 0.063 0.000 1.036 7 S CA 0.364 58.594 58.200 0.050 0.000 0.965 7 S CB -0.296 62.934 63.200 0.051 0.000 0.845 7 S HN 0.713 nan 8.310 nan 0.000 0.475 8 I N 0.039 120.660 120.570 0.086 0.000 3.518 8 I HA 0.260 4.429 4.170 -0.001 0.000 0.260 8 I C -0.154 176.001 176.117 0.063 0.000 1.148 8 I CA 0.092 61.452 61.300 0.101 0.000 1.440 8 I CB 0.186 38.303 38.000 0.195 0.000 1.485 8 I HN 0.041 nan 8.210 nan 0.000 0.456 9 I N 2.699 123.298 120.570 0.048 0.000 2.494 9 I HA 0.143 4.312 4.170 -0.001 0.000 0.289 9 I C 0.953 177.065 176.117 -0.010 0.000 1.106 9 I CA 0.673 61.962 61.300 -0.018 0.000 1.369 9 I CB 0.156 38.117 38.000 -0.065 0.000 1.410 9 I HN 0.570 nan 8.210 nan 0.000 0.523 10 G N 5.194 114.001 108.800 0.012 0.000 2.168 10 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.197 10 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.197 10 G C 1.062 175.999 174.900 0.062 0.000 0.997 10 G CA -0.367 44.763 45.100 0.049 0.000 0.658 10 G HN 0.619 nan 8.290 nan 0.000 0.513 11 R N -0.403 120.125 120.500 0.048 0.000 2.152 11 R HA 0.044 4.384 4.340 -0.001 0.000 0.232 11 R C 1.360 177.690 176.300 0.050 0.000 1.117 11 R CA 1.306 57.434 56.100 0.047 0.000 0.981 11 R CB 0.112 30.437 30.300 0.042 0.000 0.870 11 R HN 0.421 nan 8.270 nan 0.000 0.451 12 R N 0.021 120.555 120.500 0.056 0.000 2.651 12 R HA 0.373 4.712 4.340 -0.001 0.000 0.278 12 R C -1.870 174.481 176.300 0.085 0.000 1.010 12 R CA -0.473 55.662 56.100 0.059 0.000 0.896 12 R CB 2.243 32.571 30.300 0.047 0.000 1.211 12 R HN -0.150 nan 8.270 nan 0.000 0.456 13 V N 5.550 125.517 119.914 0.088 0.000 2.623 13 V HA 0.456 4.576 4.120 -0.001 0.000 0.304 13 V C -0.424 175.716 176.094 0.076 0.000 1.054 13 V CA -0.660 61.711 62.300 0.119 0.000 0.882 13 V CB 1.994 33.909 31.823 0.153 0.000 1.002 13 V HN 0.646 nan 8.190 nan 0.000 0.424 14 I N 5.281 125.906 120.570 0.091 0.000 2.328 14 I HA 0.392 4.561 4.170 -0.001 0.000 0.287 14 I C -0.880 175.241 176.117 0.007 0.000 1.012 14 I CA -0.624 60.672 61.300 -0.006 0.000 1.195 14 I CB 1.061 39.067 38.000 0.010 0.000 1.350 14 I HN 0.695 nan 8.210 nan 0.000 0.464 15 Y N 7.753 127.924 120.300 -0.216 0.000 2.342 15 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 15 Y C -1.548 174.165 175.900 -0.311 0.000 1.067 15 Y CA -0.649 57.363 58.100 -0.147 0.000 1.128 15 Y CB 1.061 39.425 38.460 -0.159 0.000 1.200 15 Y HN 0.318 nan 8.280 nan 0.000 0.464 16 F N 4.400 123.741 119.950 -1.015 0.000 2.540 16 F HA 0.329 4.855 4.527 -0.000 0.000 0.317 16 F C 0.996 176.183 175.800 -1.022 0.000 1.104 16 F CA -0.675 56.810 58.000 -0.859 0.000 0.913 16 F CB 2.325 41.045 39.000 -0.466 0.000 1.170 16 F HN 0.583 nan 8.300 nan 0.000 0.450 17 Q N 0.776 120.275 119.800 -0.500 0.000 2.119 17 Q HA -0.066 4.273 4.340 -0.001 0.000 0.201 17 Q C 0.058 176.020 176.000 -0.062 0.000 0.972 17 Q CA 1.254 56.937 55.803 -0.201 0.000 0.847 17 Q CB 0.420 29.135 28.738 -0.038 0.000 0.903 17 Q HN 0.635 nan 8.270 nan 0.000 0.433 18 E N -0.329 119.852 120.200 -0.031 0.000 2.343 18 E HA 0.556 4.905 4.350 -0.001 0.000 0.278 18 E C -1.845 174.724 176.600 -0.050 0.000 0.910 18 E CA -0.352 56.039 56.400 -0.016 0.000 0.757 18 E CB 1.748 31.446 29.700 -0.003 0.000 1.218 18 E HN 0.073 nan 8.360 nan 0.000 0.435 19 I N 1.996 122.490 120.570 -0.126 0.000 3.093 19 I HA 0.259 4.429 4.170 -0.001 0.000 0.308 19 I C 1.095 177.113 176.117 -0.165 0.000 1.303 19 I CA -0.330 60.816 61.300 -0.256 0.000 0.975 19 I CB 2.245 39.880 38.000 -0.609 0.000 1.286 19 I HN 0.828 nan 8.210 nan 0.000 0.459 20 T N 0.652 115.120 114.554 -0.143 0.000 2.698 20 T HA 0.033 4.382 4.350 -0.001 0.000 0.260 20 T C 0.653 175.309 174.700 -0.073 0.000 1.044 20 T CA 0.911 62.966 62.100 -0.075 0.000 1.149 20 T CB -0.182 68.665 68.868 -0.035 0.000 0.864 20 T HN 0.507 nan 8.240 nan 0.000 0.419 21 S N 0.166 115.815 115.700 -0.084 0.000 2.592 21 S HA 0.422 4.891 4.470 -0.001 0.000 0.275 21 S C 0.835 175.381 174.600 -0.090 0.000 1.169 21 S CA 0.011 58.170 58.200 -0.069 0.000 0.958 21 S CB 1.455 64.675 63.200 0.033 0.000 1.095 21 S HN 0.556 nan 8.310 nan 0.000 0.471 22 T N 2.919 117.406 114.554 -0.112 0.000 2.833 22 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 22 T C 1.431 176.133 174.700 0.003 0.000 1.054 22 T CA 1.647 63.698 62.100 -0.081 0.000 1.135 22 T CB -0.606 68.240 68.868 -0.036 0.000 0.869 22 T HN 0.533 nan 8.240 nan 0.000 0.466 23 N N 1.171 119.843 118.700 -0.048 0.000 2.142 23 N HA -0.043 4.697 4.740 -0.001 0.000 0.186 23 N C 2.078 177.607 175.510 0.030 0.000 1.023 23 N CA 1.117 54.145 53.050 -0.037 0.000 0.852 23 N CB -0.226 38.181 38.487 -0.134 0.000 0.998 23 N HN 0.384 nan 8.380 nan 0.000 0.424 24 E N -0.162 120.079 120.200 0.068 0.000 2.077 24 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 24 E C 1.771 178.400 176.600 0.048 0.000 0.989 24 E CA 0.584 57.027 56.400 0.071 0.000 0.800 24 E CB -0.473 29.276 29.700 0.082 0.000 0.746 24 E HN 0.400 nan 8.360 nan 0.000 0.452 25 F N 1.414 121.320 119.950 -0.073 0.000 2.134 25 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 25 F C 2.222 178.008 175.800 -0.024 0.000 1.097 25 F CA 1.480 59.440 58.000 -0.067 0.000 1.264 25 F CB -0.168 38.736 39.000 -0.160 0.000 1.001 25 F HN -0.012 nan 8.300 nan 0.000 0.479 26 A N 0.095 122.992 122.820 0.127 0.000 1.930 26 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 26 A C 2.186 179.734 177.584 -0.060 0.000 1.175 26 A CA 1.746 53.810 52.037 0.045 0.000 0.627 26 A CB -0.584 18.455 19.000 0.065 0.000 0.815 26 A HN 0.463 nan 8.150 nan 0.000 0.443 27 K N -0.632 119.737 120.400 -0.053 0.000 2.103 27 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 27 K C 1.814 178.364 176.600 -0.083 0.000 1.052 27 K CA 1.631 57.885 56.287 -0.056 0.000 0.945 27 K CB -0.178 32.304 32.500 -0.031 0.000 0.722 27 K HN 0.666 nan 8.250 nan 0.000 0.443 28 T N -2.138 112.334 114.554 -0.135 0.000 3.086 28 T HA 0.160 4.509 4.350 -0.001 0.000 0.250 28 T C 0.411 174.984 174.700 -0.211 0.000 1.074 28 T CA -0.517 61.494 62.100 -0.147 0.000 0.988 28 T CB 0.283 69.071 68.868 -0.134 0.000 0.988 28 T HN -0.181 nan 8.240 nan 0.000 0.530 29 S N 0.968 116.489 115.700 -0.298 0.000 2.503 29 S HA 0.494 4.963 4.470 -0.001 0.000 0.301 29 S C -1.294 173.240 174.600 -0.110 0.000 1.087 29 S CA -0.849 57.174 58.200 -0.296 0.000 1.042 29 S CB 1.054 63.847 63.200 -0.679 0.000 1.043 29 S HN 0.398 nan 8.310 nan 0.000 0.489 30 Y N 3.659 123.900 120.300 -0.097 0.000 2.496 30 Y HA 0.514 5.063 4.550 -0.001 0.000 0.334 30 Y C -0.976 174.918 175.900 -0.011 0.000 1.080 30 Y CA -0.219 57.855 58.100 -0.042 0.000 1.355 30 Y CB -0.104 38.343 38.460 -0.023 0.000 1.193 30 Y HN 0.501 nan 8.280 nan 0.000 0.523 31 L N 6.351 127.134 121.223 -0.732 0.000 2.455 31 L HA 0.351 4.690 4.340 -0.001 0.000 0.264 31 L C -0.619 175.906 176.870 -0.575 0.000 0.968 31 L CA -1.267 53.275 54.840 -0.498 0.000 0.827 31 L CB 2.353 44.308 42.059 -0.174 0.000 1.317 31 L HN 0.641 nan 8.230 nan 0.000 0.407 32 E N 1.323 121.303 120.200 -0.367 0.000 2.404 32 E HA 0.096 4.445 4.350 -0.001 0.000 0.261 32 E C -0.295 176.237 176.600 -0.113 0.000 1.074 32 E CA -0.627 55.651 56.400 -0.204 0.000 0.917 32 E CB 1.075 30.736 29.700 -0.066 0.000 0.965 32 E HN 0.557 nan 8.360 nan 0.000 0.433 33 E N 1.215 121.382 120.200 -0.055 0.000 2.502 33 E HA 0.038 4.387 4.350 -0.001 0.000 0.261 33 E C 0.670 177.264 176.600 -0.010 0.000 0.974 33 E CA 0.980 57.369 56.400 -0.019 0.000 0.936 33 E CB -0.022 29.705 29.700 0.046 0.000 0.926 33 E HN 0.834 nan 8.360 nan 0.000 0.459 34 G N 3.147 111.922 108.800 -0.041 0.000 2.195 34 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.246 34 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.246 34 G C 0.327 175.215 174.900 -0.019 0.000 0.984 34 G CA 0.241 45.320 45.100 -0.035 0.000 0.633 34 G HN 0.647 nan 8.290 nan 0.000 0.525 35 T N 1.331 115.876 114.554 -0.015 0.000 2.888 35 T HA 0.444 4.793 4.350 -0.001 0.000 0.301 35 T C 0.435 175.160 174.700 0.042 0.000 1.001 35 T CA 0.269 62.383 62.100 0.022 0.000 1.147 35 T CB 2.046 70.925 68.868 0.019 0.000 0.931 35 T HN 0.480 nan 8.240 nan 0.000 0.541 36 V N 5.444 125.411 119.914 0.089 0.000 2.398 36 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 36 V C -0.069 176.131 176.094 0.175 0.000 1.026 36 V CA -0.910 61.465 62.300 0.124 0.000 0.868 36 V CB 1.419 33.353 31.823 0.184 0.000 0.982 36 V HN 0.689 nan 8.190 nan 0.000 0.443 37 I N 5.608 126.282 120.570 0.172 0.000 2.339 37 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 37 I C -0.159 176.073 176.117 0.191 0.000 0.994 37 I CA -0.293 61.130 61.300 0.205 0.000 1.191 37 I CB 1.405 39.524 38.000 0.198 0.000 1.343 37 I HN 0.374 nan 8.210 nan 0.000 0.458 38 V N 6.009 126.062 119.914 0.232 0.000 2.876 38 V HA 0.944 5.063 4.120 -0.001 0.000 0.312 38 V C -0.936 175.280 176.094 0.204 0.000 1.085 38 V CA -0.314 62.117 62.300 0.218 0.000 0.945 38 V CB 2.123 34.086 31.823 0.233 0.000 1.017 38 V HN 0.902 nan 8.190 nan 0.000 0.428 39 A N 3.567 126.494 122.820 0.178 0.000 2.515 39 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 39 A C 0.093 177.814 177.584 0.229 0.000 1.059 39 A CA -0.392 51.718 52.037 0.120 0.000 0.698 39 A CB 1.629 20.649 19.000 0.034 0.000 1.289 39 A HN 0.777 nan 8.150 nan 0.000 0.404 40 D N 0.405 120.910 120.400 0.175 0.000 2.144 40 D HA -0.016 4.624 4.640 -0.001 0.000 0.200 40 D C 0.496 177.009 176.300 0.354 0.000 0.978 40 D CA 1.660 55.797 54.000 0.228 0.000 0.833 40 D CB 0.322 41.234 40.800 0.187 0.000 0.961 40 D HN 0.571 nan 8.370 nan 0.000 0.470 41 K N -0.083 120.483 120.400 0.276 0.000 2.527 41 K HA 0.253 4.572 4.320 -0.001 0.000 0.260 41 K C -1.460 175.164 176.600 0.040 0.000 0.937 41 K CA -0.553 55.857 56.287 0.205 0.000 0.826 41 K CB 1.901 34.469 32.500 0.114 0.000 1.359 41 K HN -0.244 nan 8.250 nan 0.000 0.434 42 Q N 1.827 121.559 119.800 -0.113 0.000 2.337 42 Q HA 0.291 4.630 4.340 -0.001 0.000 0.266 42 Q C -0.443 175.482 176.000 -0.126 0.000 1.023 42 Q CA -0.927 54.791 55.803 -0.140 0.000 0.829 42 Q CB 2.340 30.956 28.738 -0.204 0.000 1.306 42 Q HN 0.824 nan 8.270 nan 0.000 0.449 46 H N -1.104 117.976 119.070 0.018 0.000 2.980 46 H HA 0.870 5.425 4.556 -0.001 0.000 0.367 46 H C 0.457 175.787 175.328 0.003 0.000 1.206 46 H CA -0.473 55.597 56.048 0.037 0.000 1.126 46 H CB 1.672 31.430 29.762 -0.007 0.000 1.838 46 H HN 0.871 nan 8.280 nan 0.000 0.552 47 G N 0.372 109.266 108.800 0.156 0.000 3.099 47 G HA2 0.357 4.316 3.960 -0.001 0.000 0.151 47 G HA3 0.357 4.316 3.960 -0.001 0.000 0.151 47 G C -0.508 174.452 174.900 0.099 0.000 1.265 47 G CA -1.380 43.749 45.100 0.048 0.000 0.981 47 G HN 0.603 nan 8.290 nan 0.000 0.601 48 R N -0.262 120.276 120.500 0.063 0.000 2.679 48 R HA 0.344 4.683 4.340 -0.001 0.000 0.269 48 R C 0.116 176.441 176.300 0.042 0.000 1.076 48 R CA -0.329 55.795 56.100 0.040 0.000 1.160 48 R CB 0.400 30.721 30.300 0.034 0.000 1.054 48 R HN 0.433 nan 8.270 nan 0.000 0.507 49 L N 1.288 122.515 121.223 0.006 0.000 3.737 49 L HA -0.366 3.973 4.340 -0.001 0.000 0.418 49 L C 0.606 177.471 176.870 -0.009 0.000 1.216 49 L CA 0.722 55.556 54.840 -0.009 0.000 0.915 49 L CB -1.816 40.243 42.059 -0.000 0.000 1.834 49 L HN 1.058 nan 8.230 nan 0.000 0.943 50 N N -0.006 118.687 118.700 -0.013 0.000 2.732 50 N HA -0.224 4.515 4.740 -0.001 0.000 0.250 50 N C 0.559 176.086 175.510 0.028 0.000 1.097 50 N CA 1.032 54.046 53.050 -0.060 0.000 0.812 50 N CB -0.085 38.325 38.487 -0.130 0.000 1.148 50 N HN 0.558 nan 8.380 nan 0.000 0.572 51 R N 1.615 122.156 120.500 0.069 0.000 2.570 51 R HA 0.040 4.379 4.340 -0.001 0.000 0.277 51 R C 0.511 176.886 176.300 0.125 0.000 1.039 51 R CA 0.151 56.297 56.100 0.077 0.000 1.065 51 R CB 0.569 30.917 30.300 0.080 0.000 0.964 51 R HN 0.165 nan 8.270 nan 0.000 0.428 52 K N 2.863 123.312 120.400 0.082 0.000 2.401 52 K HA -0.043 4.276 4.320 -0.001 0.000 0.278 52 K C -0.854 175.813 176.600 0.111 0.000 1.018 52 K CA 0.067 56.403 56.287 0.081 0.000 0.981 52 K CB 0.616 33.121 32.500 0.009 0.000 0.933 52 K HN 0.560 nan 8.250 nan 0.000 0.477 53 W N 6.393 127.634 121.300 -0.100 0.000 2.336 53 W HA 0.162 4.821 4.660 -0.002 0.000 0.315 53 W C -0.880 175.481 176.519 -0.263 0.000 1.016 53 W CA -0.707 56.539 57.345 -0.164 0.000 1.318 53 W CB 1.004 30.349 29.460 -0.192 0.000 1.247 53 W HN 0.589 nan 8.180 nan 0.000 0.414 54 E N 3.099 122.903 120.200 -0.661 0.000 2.493 54 E HA 0.004 4.353 4.350 -0.001 0.000 0.255 54 E C -0.151 175.960 176.600 -0.816 0.000 0.999 54 E CA 0.598 56.658 56.400 -0.566 0.000 0.934 54 E CB 0.839 30.267 29.700 -0.453 0.000 0.940 54 E HN 0.253 nan 8.360 nan 0.000 0.473 55 S N 4.933 120.228 115.700 -0.675 0.000 2.139 55 S HA 0.240 4.709 4.470 -0.001 0.000 0.183 55 S C -2.202 172.156 174.600 -0.403 0.000 1.473 55 S CA -1.039 56.473 58.200 -1.146 0.000 1.263 55 S CB 0.787 63.250 63.200 -1.229 0.000 1.170 55 S HN 0.364 nan 8.310 nan 0.000 0.430 56 P HA 0.239 nan 4.420 nan 0.000 0.277 56 P C -0.387 177.138 177.300 0.375 0.000 1.271 56 P CA -0.457 62.727 63.100 0.141 0.000 0.795 56 P CB 0.756 32.504 31.700 0.079 0.000 1.101 57 E N -0.733 119.606 120.200 0.233 0.000 2.413 57 E HA 0.302 4.652 4.350 -0.001 0.000 0.263 57 E C 1.018 177.715 176.600 0.162 0.000 1.015 57 E CA 0.897 57.421 56.400 0.207 0.000 0.916 57 E CB -0.321 29.451 29.700 0.119 0.000 0.947 57 E HN 0.815 nan 8.360 nan 0.000 0.440 58 G N 1.948 110.800 108.800 0.087 0.000 2.316 58 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.203 58 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.203 58 G C 0.447 175.272 174.900 -0.125 0.000 0.999 58 G CA -0.379 44.722 45.100 0.003 0.000 0.649 58 G HN 0.812 nan 8.290 nan 0.000 0.489 59 G N -0.616 108.035 108.800 -0.249 0.000 2.521 59 G HA2 0.691 4.650 3.960 -0.001 0.000 0.323 59 G HA3 0.691 4.650 3.960 -0.001 0.000 0.323 59 G C -0.851 173.231 174.900 -1.362 0.000 1.211 59 G CA -0.599 43.958 45.100 -0.906 0.000 0.979 59 G HN 0.906 nan 8.290 nan 0.000 0.490 60 L N 0.479 120.914 121.223 -1.313 0.000 2.277 60 L HA 0.581 4.920 4.340 -0.001 0.000 0.284 60 L C -1.387 175.144 176.870 -0.564 0.000 1.028 60 L CA -1.119 53.279 54.840 -0.737 0.000 0.835 60 L CB 0.260 42.133 42.059 -0.309 0.000 1.215 60 L HN 0.511 nan 8.230 nan 0.000 0.425 61 W N 7.692 129.051 121.300 0.098 0.000 2.296 61 W HA 0.615 5.275 4.660 -0.000 0.000 0.316 61 W C -0.880 175.663 176.519 0.040 0.000 1.022 61 W CA -1.001 56.380 57.345 0.060 0.000 1.324 61 W CB 0.914 30.416 29.460 0.070 0.000 1.227 61 W HN 0.378 nan 8.180 nan 0.000 0.409 62 L N 0.513 121.850 121.223 0.190 0.000 2.479 62 L HA 0.933 5.272 4.340 -0.001 0.000 0.255 62 L C -0.426 176.469 176.870 0.043 0.000 1.026 62 L CA -1.138 53.779 54.840 0.128 0.000 0.842 62 L CB 1.914 44.071 42.059 0.163 0.000 1.444 62 L HN 0.044 nan 8.230 nan 0.000 0.409 63 S N 0.735 116.459 115.700 0.041 0.000 2.549 63 S HA 0.856 5.326 4.470 -0.001 0.000 0.280 63 S C -0.811 173.788 174.600 -0.001 0.000 1.109 63 S CA -0.402 57.794 58.200 -0.007 0.000 0.905 63 S CB 1.551 64.749 63.200 -0.003 0.000 1.081 63 S HN 0.582 nan 8.310 nan 0.000 0.477 64 I N 1.855 122.393 120.570 -0.054 0.000 2.465 64 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 64 I C -0.802 175.254 176.117 -0.102 0.000 1.014 64 I CA -0.993 60.260 61.300 -0.079 0.000 1.093 64 I CB 1.933 39.849 38.000 -0.140 0.000 1.267 64 I HN 0.263 nan 8.210 nan 0.000 0.431 65 V N 7.265 127.128 119.914 -0.085 0.000 2.461 65 V HA 0.407 4.526 4.120 -0.001 0.000 0.275 65 V C 0.116 176.132 176.094 -0.131 0.000 1.047 65 V CA -0.122 62.124 62.300 -0.090 0.000 0.955 65 V CB 0.937 32.717 31.823 -0.072 0.000 0.988 65 V HN 0.458 nan 8.190 nan 0.000 0.471 66 L N 3.572 124.719 121.223 -0.126 0.000 2.327 66 L HA 0.701 5.040 4.340 -0.001 0.000 0.258 66 L C -0.045 176.831 176.870 0.009 0.000 1.024 66 L CA -0.472 54.295 54.840 -0.121 0.000 0.825 66 L CB 2.333 44.237 42.059 -0.259 0.000 1.386 66 L HN 0.523 nan 8.230 nan 0.000 0.417 67 S N 0.884 116.653 115.700 0.115 0.000 2.605 67 S HA 0.373 4.842 4.470 -0.001 0.000 0.142 67 S C -2.653 172.059 174.600 0.187 0.000 1.452 67 S CA -0.801 57.471 58.200 0.121 0.000 1.240 67 S CB 0.341 63.593 63.200 0.087 0.000 1.538 67 S HN 0.287 nan 8.310 nan 0.000 0.394 68 P HA 0.116 nan 4.420 nan 0.000 0.259 68 P C -0.375 177.017 177.300 0.153 0.000 1.211 68 P CA -0.104 63.160 63.100 0.273 0.000 0.810 68 P CB 0.244 32.182 31.700 0.397 0.000 0.815 69 K N 3.261 123.718 120.400 0.096 0.000 3.006 69 K HA 0.196 4.515 4.320 -0.001 0.000 0.265 69 K C -0.008 176.603 176.600 0.018 0.000 1.279 69 K CA -0.131 56.187 56.287 0.051 0.000 1.229 69 K CB -0.384 32.136 32.500 0.033 0.000 1.555 69 K HN 0.204 nan 8.250 nan 0.000 0.300 70 V N 1.310 121.246 119.914 0.037 0.000 3.046 70 V HA 0.341 4.461 4.120 -0.001 0.000 0.316 70 V C -2.030 174.077 176.094 0.023 0.000 1.104 70 V CA -2.187 60.106 62.300 -0.012 0.000 1.006 70 V CB 1.950 33.740 31.823 -0.056 0.000 1.058 70 V HN 0.261 nan 8.190 nan 0.000 0.440 71 P HA 0.035 nan 4.420 nan 0.000 0.270 71 P C 0.260 177.602 177.300 0.070 0.000 1.221 71 P CA 0.052 63.173 63.100 0.035 0.000 0.788 71 P CB 0.399 32.117 31.700 0.030 0.000 0.904 72 Q N 1.555 121.396 119.800 0.069 0.000 2.364 72 Q HA -0.170 4.169 4.340 -0.001 0.000 0.207 72 Q C 1.255 177.313 176.000 0.097 0.000 0.970 72 Q CA 1.553 57.400 55.803 0.074 0.000 0.888 72 Q CB -0.312 28.455 28.738 0.050 0.000 0.951 72 Q HN 0.316 nan 8.270 nan 0.000 0.469 73 K N -1.564 118.916 120.400 0.133 0.000 2.374 73 K HA 0.107 4.426 4.320 -0.001 0.000 0.196 73 K C 0.461 177.218 176.600 0.261 0.000 1.023 73 K CA 0.706 57.111 56.287 0.197 0.000 1.103 73 K CB 0.342 33.023 32.500 0.301 0.000 0.848 73 K HN 0.024 nan 8.250 nan 0.000 0.528 74 D N 0.528 121.062 120.400 0.223 0.000 2.355 74 D HA 0.044 4.683 4.640 -0.001 0.000 0.206 74 D C 1.384 177.902 176.300 0.363 0.000 1.010 74 D CA 0.417 54.593 54.000 0.292 0.000 0.875 74 D CB 0.151 41.074 40.800 0.204 0.000 0.966 74 D HN 0.108 nan 8.370 nan 0.000 0.512 75 L N 0.965 122.346 121.223 0.264 0.000 2.137 75 L HA -0.143 4.196 4.340 -0.001 0.000 0.213 75 L C -0.702 176.224 176.870 0.094 0.000 1.085 75 L CA 1.518 56.471 54.840 0.188 0.000 0.760 75 L CB -1.851 40.280 42.059 0.120 0.000 0.893 75 L HN 0.045 nan 8.230 nan 0.000 0.434 76 P HA -0.085 nan 4.420 nan 0.000 0.242 76 P C 1.002 178.244 177.300 -0.097 0.000 1.197 76 P CA 0.972 64.089 63.100 0.029 0.000 0.765 76 P CB 0.022 31.786 31.700 0.107 0.000 0.936 77 K N -0.927 119.489 120.400 0.027 0.000 2.400 77 K HA 0.093 4.413 4.320 -0.001 0.000 0.194 77 K C 1.527 178.021 176.600 -0.178 0.000 1.033 77 K CA 0.228 56.542 56.287 0.045 0.000 1.021 77 K CB -0.135 32.602 32.500 0.396 0.000 0.808 77 K HN 0.074 nan 8.250 nan 0.000 0.505 78 I N 0.993 121.409 120.570 -0.257 0.000 2.208 78 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 78 I C 2.303 178.267 176.117 -0.256 0.000 1.097 78 I CA 1.190 62.300 61.300 -0.317 0.000 1.363 78 I CB -0.972 36.892 38.000 -0.228 0.000 1.051 78 I HN -0.005 nan 8.210 nan 0.000 0.413 79 V N 1.005 120.735 119.914 -0.306 0.000 2.392 79 V HA -0.296 3.823 4.120 -0.001 0.000 0.249 79 V C 2.456 178.416 176.094 -0.223 0.000 1.059 79 V CA 1.843 63.962 62.300 -0.302 0.000 1.051 79 V CB -0.492 31.101 31.823 -0.384 0.000 0.658 79 V HN 0.162 nan 8.190 nan 0.000 0.455 80 F N -0.048 119.840 119.950 -0.103 0.000 2.234 80 F HA -0.021 4.505 4.527 -0.001 0.000 0.299 80 F C 2.129 177.885 175.800 -0.075 0.000 1.087 80 F CA 1.092 59.046 58.000 -0.077 0.000 1.340 80 F CB -0.994 37.993 39.000 -0.021 0.000 1.031 80 F HN 0.143 nan 8.300 nan 0.000 0.500 81 L N -0.466 120.787 121.223 0.050 0.000 2.017 81 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 81 L C 2.782 179.639 176.870 -0.021 0.000 1.073 81 L CA 1.525 56.359 54.840 -0.010 0.000 0.745 81 L CB -1.472 40.518 42.059 -0.116 0.000 0.894 81 L HN 0.252 nan 8.230 nan 0.000 0.432 82 G N -0.488 108.276 108.800 -0.060 0.000 2.418 82 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 82 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 82 G C 1.775 176.653 174.900 -0.036 0.000 1.158 82 G CA 0.817 45.875 45.100 -0.069 0.000 0.771 82 G HN 0.465 nan 8.290 nan 0.000 0.545 83 A N 0.082 122.898 122.820 -0.007 0.000 1.902 83 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 83 A C 2.594 180.192 177.584 0.023 0.000 1.181 83 A CA 1.847 53.893 52.037 0.014 0.000 0.623 83 A CB -0.642 18.393 19.000 0.057 0.000 0.818 83 A HN 0.261 nan 8.150 nan 0.000 0.443 84 V N -0.078 119.860 119.914 0.040 0.000 2.427 84 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 84 V C 2.791 178.896 176.094 0.018 0.000 1.051 84 V CA 1.790 64.108 62.300 0.031 0.000 1.048 84 V CB -1.377 30.471 31.823 0.042 0.000 0.666 84 V HN 0.617 nan 8.190 nan 0.000 0.456 85 G N -0.131 108.673 108.800 0.007 0.000 2.440 85 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 85 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 85 G C 1.677 176.573 174.900 -0.006 0.000 1.154 85 G CA 1.261 46.358 45.100 -0.005 0.000 0.767 85 G HN 0.380 nan 8.290 nan 0.000 0.552 86 V N 0.438 120.345 119.914 -0.012 0.000 2.343 86 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 86 V C 3.039 179.138 176.094 0.009 0.000 1.051 86 V CA 1.476 63.770 62.300 -0.011 0.000 1.036 86 V CB -0.382 31.433 31.823 -0.013 0.000 0.654 86 V HN 0.247 nan 8.190 nan 0.000 0.451 87 V N 0.014 119.937 119.914 0.015 0.000 2.332 87 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 87 V C 2.424 178.538 176.094 0.034 0.000 1.055 87 V CA 2.238 64.552 62.300 0.023 0.000 1.038 87 V CB -0.682 31.153 31.823 0.020 0.000 0.651 87 V HN 0.645 nan 8.190 nan 0.000 0.450 88 E N -0.357 119.862 120.200 0.031 0.000 2.077 88 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 88 E C 2.296 178.935 176.600 0.066 0.000 0.989 88 E CA 1.782 58.205 56.400 0.039 0.000 0.800 88 E CB -0.337 29.381 29.700 0.030 0.000 0.746 88 E HN 0.551 nan 8.360 nan 0.000 0.452 89 T N 1.632 116.228 114.554 0.070 0.000 2.746 89 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 89 T C 1.958 176.784 174.700 0.209 0.000 1.039 89 T CA 0.765 62.945 62.100 0.133 0.000 1.142 89 T CB -0.182 68.725 68.868 0.063 0.000 0.866 89 T HN 0.076 nan 8.240 nan 0.000 0.444 90 L N 0.626 121.914 121.223 0.109 0.000 2.042 90 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 90 L C 2.651 179.616 176.870 0.158 0.000 1.076 90 L CA 1.439 56.347 54.840 0.113 0.000 0.749 90 L CB -0.453 41.637 42.059 0.052 0.000 0.893 90 L HN 0.220 nan 8.230 nan 0.000 0.432 91 K N 0.462 120.927 120.400 0.110 0.000 2.097 91 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 91 K C 1.909 178.557 176.600 0.080 0.000 1.049 91 K CA 1.393 57.728 56.287 0.080 0.000 0.933 91 K CB 0.049 32.578 32.500 0.049 0.000 0.717 91 K HN 0.304 nan 8.250 nan 0.000 0.442 92 E N -0.708 119.553 120.200 0.101 0.000 2.153 92 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 92 E C 0.771 177.308 176.600 -0.104 0.000 0.988 92 E CA 0.928 57.327 56.400 -0.002 0.000 0.811 92 E CB 0.004 29.704 29.700 0.001 0.000 0.746 92 E HN 0.290 nan 8.360 nan 0.000 0.466 93 F N 0.189 120.139 119.950 -0.000 0.000 2.660 93 F HA 0.161 4.687 4.527 -0.002 0.000 0.297 93 F C 0.517 176.318 175.800 0.003 0.000 1.132 93 F CA -0.047 57.954 58.000 0.001 0.000 1.372 93 F CB 0.283 39.284 39.000 0.001 0.000 1.003 93 F HN -0.241 nan 8.300 nan 0.000 0.524 94 S N 0.350 116.116 115.700 0.111 0.000 3.586 94 S HA -0.206 4.263 4.470 -0.001 0.000 0.309 94 S C 0.017 174.665 174.600 0.080 0.000 1.195 94 S CA 0.303 58.546 58.200 0.072 0.000 0.895 94 S CB -2.257 60.975 63.200 0.054 0.000 0.983 94 S HN 0.355 nan 8.310 nan 0.000 0.563 95 I N 1.527 122.154 120.570 0.096 0.000 2.433 95 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 95 I C -0.217 175.934 176.117 0.057 0.000 1.001 95 I CA -0.661 60.683 61.300 0.072 0.000 1.119 95 I CB 1.623 39.667 38.000 0.073 0.000 1.289 95 I HN -0.005 nan 8.210 nan 0.000 0.438 96 D N 5.797 126.223 120.400 0.043 0.000 2.428 96 D HA 0.381 5.020 4.640 -0.001 0.000 0.221 96 D C 0.005 176.322 176.300 0.029 0.000 1.123 96 D CA -0.088 53.932 54.000 0.034 0.000 0.869 96 D CB 1.152 41.970 40.800 0.029 0.000 1.032 96 D HN 0.639 nan 8.370 nan 0.000 0.506 97 G N 3.396 112.212 108.800 0.027 0.000 2.389 97 G HA2 0.604 4.563 3.960 -0.001 0.000 0.328 97 G HA3 0.604 4.563 3.960 -0.001 0.000 0.328 97 G C -0.393 174.511 174.900 0.007 0.000 1.133 97 G CA -0.811 44.300 45.100 0.019 0.000 0.891 97 G HN 0.460 nan 8.290 nan 0.000 0.485 98 R N 0.995 121.490 120.500 -0.008 0.000 2.686 98 R HA 0.367 4.706 4.340 -0.001 0.000 0.286 98 R C -0.603 175.691 176.300 -0.011 0.000 0.969 98 R CA -0.867 55.222 56.100 -0.019 0.000 0.898 98 R CB 2.561 32.829 30.300 -0.053 0.000 1.183 98 R HN 0.419 nan 8.270 nan 0.000 0.456 99 I N 2.518 123.094 120.570 0.010 0.000 2.416 99 I HA 0.125 4.294 4.170 -0.001 0.000 0.288 99 I C 0.470 176.636 176.117 0.082 0.000 1.051 99 I CA -0.000 61.322 61.300 0.038 0.000 1.375 99 I CB 0.650 38.675 38.000 0.041 0.000 1.407 99 I HN 0.286 nan 8.210 nan 0.000 0.516 100 K N 7.519 127.978 120.400 0.100 0.000 2.281 100 K HA 0.128 4.447 4.320 -0.001 0.000 0.272 100 K C -0.734 175.956 176.600 0.151 0.000 1.048 100 K CA -0.652 55.747 56.287 0.187 0.000 0.898 100 K CB 0.781 33.386 32.500 0.175 0.000 1.128 100 K HN 0.538 nan 8.250 nan 0.000 0.460 101 W N 7.957 129.273 121.300 0.027 0.000 2.314 101 W HA -0.018 4.641 4.660 -0.001 0.000 0.339 101 W C -1.790 174.681 176.519 -0.080 0.000 1.293 101 W CA -0.904 56.441 57.345 -0.000 0.000 1.288 101 W CB 0.889 30.364 29.460 0.024 0.000 1.186 101 W HN 0.533 nan 8.180 nan 0.000 0.566 102 P HA 0.018 nan 4.420 nan 0.000 0.281 102 P C -0.062 176.769 177.300 -0.782 0.000 1.291 102 P CA 0.718 62.962 63.100 -1.427 0.000 0.906 102 P CB 0.588 30.657 31.700 -2.718 0.000 1.388 103 N N -0.891 117.493 118.700 -0.526 0.000 2.167 103 N HA 0.085 4.824 4.740 -0.001 0.000 0.234 103 N C -0.794 174.627 175.510 -0.148 0.000 1.312 103 N CA -0.157 52.700 53.050 -0.322 0.000 0.861 103 N CB 0.251 38.544 38.487 -0.323 0.000 1.217 103 N HN -0.119 nan 8.380 nan 0.000 0.504 104 D N 0.727 121.076 120.400 -0.085 0.000 2.269 104 D HA 0.424 5.063 4.640 -0.001 0.000 0.244 104 D C -0.456 175.856 176.300 0.021 0.000 0.992 104 D CA -0.450 53.546 54.000 -0.006 0.000 0.894 104 D CB 3.173 43.991 40.800 0.030 0.000 1.248 104 D HN -0.197 nan 8.370 nan 0.000 0.468 105 V N 2.042 121.982 119.914 0.043 0.000 2.444 105 V HA 0.400 4.519 4.120 -0.001 0.000 0.294 105 V C -0.055 176.068 176.094 0.048 0.000 1.022 105 V CA -0.680 61.643 62.300 0.038 0.000 0.850 105 V CB 1.495 33.338 31.823 0.033 0.000 0.992 105 V HN 0.301 nan 8.190 nan 0.000 0.426 106 L N 4.738 125.972 121.223 0.019 0.000 2.330 106 L HA 0.790 5.129 4.340 -0.001 0.000 0.271 106 L C -0.833 176.039 176.870 0.004 0.000 1.013 106 L CA -1.082 53.765 54.840 0.011 0.000 0.816 106 L CB 2.274 44.301 42.059 -0.052 0.000 1.287 106 L HN 0.301 nan 8.230 nan 0.000 0.435 107 V N 1.754 121.687 119.914 0.032 0.000 2.409 107 V HA 0.296 4.415 4.120 -0.001 0.000 0.290 107 V C -0.291 175.846 176.094 0.072 0.000 1.017 107 V CA -0.677 61.648 62.300 0.042 0.000 0.841 107 V CB 1.178 33.029 31.823 0.045 0.000 1.003 107 V HN 0.892 nan 8.190 nan 0.000 0.426 108 N N 4.501 123.256 118.700 0.091 0.000 2.740 108 N HA -0.259 4.481 4.740 -0.001 0.000 0.248 108 N C 0.191 175.860 175.510 0.265 0.000 1.062 108 N CA 1.126 54.270 53.050 0.158 0.000 0.704 108 N CB -1.164 37.384 38.487 0.102 0.000 0.968 108 N HN 0.950 nan 8.380 nan 0.000 0.547 109 Y N -2.983 117.330 120.300 0.022 0.000 4.881 109 Y HA -0.316 4.234 4.550 -0.001 0.000 0.241 109 Y C 0.578 176.526 175.900 0.080 0.000 0.985 109 Y CA 1.462 59.591 58.100 0.047 0.000 1.976 109 Y CB -1.361 37.110 38.460 0.017 0.000 1.528 109 Y HN 0.259 nan 8.280 nan 0.000 0.581 110 K N 1.165 121.658 120.400 0.155 0.000 2.185 110 K HA 0.324 4.643 4.320 -0.001 0.000 0.269 110 K C 0.138 176.795 176.600 0.094 0.000 0.987 110 K CA -0.980 55.378 56.287 0.119 0.000 0.865 110 K CB 1.437 33.992 32.500 0.092 0.000 1.090 110 K HN 0.005 nan 8.250 nan 0.000 0.450 111 K N 3.606 124.066 120.400 0.099 0.000 2.412 111 K HA 0.044 4.363 4.320 -0.001 0.000 0.284 111 K C 0.391 177.060 176.600 0.115 0.000 1.046 111 K CA 0.181 56.535 56.287 0.111 0.000 0.999 111 K CB 0.364 32.943 32.500 0.132 0.000 0.941 111 K HN 0.624 nan 8.250 nan 0.000 0.474 112 I N 2.655 123.300 120.570 0.126 0.000 4.187 112 I HA 0.229 4.398 4.170 -0.001 0.000 0.326 112 I C -0.392 175.844 176.117 0.199 0.000 1.302 112 I CA 0.045 61.421 61.300 0.127 0.000 1.196 112 I CB 0.657 38.703 38.000 0.076 0.000 1.095 112 I HN 0.690 nan 8.210 nan 0.000 0.411 113 A N -0.434 122.525 122.820 0.231 0.000 2.612 113 A HA 0.751 5.071 4.320 -0.001 0.000 0.293 113 A C -0.814 176.884 177.584 0.191 0.000 1.075 113 A CA -0.132 52.058 52.037 0.256 0.000 0.680 113 A CB 1.041 20.107 19.000 0.110 0.000 1.279 113 A HN 0.154 nan 8.150 nan 0.000 0.411 114 G N -0.505 108.279 108.800 -0.026 0.000 2.682 114 G HA2 0.634 4.593 3.960 -0.001 0.000 0.300 114 G HA3 0.634 4.593 3.960 -0.001 0.000 0.300 114 G C -1.557 173.129 174.900 -0.357 0.000 1.391 114 G CA -0.484 44.463 45.100 -0.254 0.000 0.990 114 G HN 1.166 nan 8.290 nan 0.000 0.501 115 V N 1.610 121.372 119.914 -0.253 0.000 2.555 115 V HA 0.685 4.804 4.120 -0.001 0.000 0.302 115 V C -0.797 175.175 176.094 -0.204 0.000 1.038 115 V CA -0.836 61.329 62.300 -0.226 0.000 0.887 115 V CB 1.668 33.393 31.823 -0.163 0.000 0.991 115 V HN 0.687 nan 8.190 nan 0.000 0.434 116 L N 5.799 126.897 121.223 -0.208 0.000 2.446 116 L HA 0.695 5.034 4.340 -0.001 0.000 0.268 116 L C -0.823 175.965 176.870 -0.138 0.000 0.975 116 L CA -0.044 54.700 54.840 -0.160 0.000 0.848 116 L CB 1.848 43.772 42.059 -0.224 0.000 1.225 116 L HN 0.441 nan 8.230 nan 0.000 0.410 117 V N 4.456 124.309 119.914 -0.102 0.000 2.435 117 V HA 0.555 4.674 4.120 -0.001 0.000 0.290 117 V C -0.361 175.667 176.094 -0.110 0.000 1.030 117 V CA -0.535 61.699 62.300 -0.109 0.000 0.881 117 V CB 1.740 33.500 31.823 -0.105 0.000 0.983 117 V HN 0.739 nan 8.190 nan 0.000 0.445 118 E N 2.845 122.990 120.200 -0.091 0.000 2.255 118 E HA 0.474 4.823 4.350 -0.001 0.000 0.256 118 E C -0.072 176.491 176.600 -0.061 0.000 0.887 118 E CA -0.475 55.880 56.400 -0.075 0.000 0.782 118 E CB 2.084 31.756 29.700 -0.047 0.000 1.214 118 E HN 0.845 nan 8.360 nan 0.000 0.417 119 G N 3.042 111.806 108.800 -0.059 0.000 2.333 119 G HA2 0.234 4.193 3.960 -0.001 0.000 0.290 119 G HA3 0.234 4.193 3.960 -0.001 0.000 0.290 119 G C -0.045 174.836 174.900 -0.032 0.000 1.150 119 G CA -0.452 44.624 45.100 -0.039 0.000 0.895 119 G HN 0.163 nan 8.290 nan 0.000 0.444 120 K N 2.651 123.037 120.400 -0.023 0.000 2.606 120 K HA 0.412 4.731 4.320 -0.001 0.000 0.196 120 K C 1.051 177.647 176.600 -0.007 0.000 1.048 120 K CA 0.018 56.294 56.287 -0.019 0.000 1.017 120 K CB 0.842 33.328 32.500 -0.022 0.000 1.413 120 K HN 0.949 nan 8.250 nan 0.000 0.568 121 G N 3.148 111.946 108.800 -0.004 0.000 3.377 121 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.304 121 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.304 121 G C 0.769 175.679 174.900 0.016 0.000 1.366 121 G CA 0.653 45.756 45.100 0.005 0.000 1.020 121 G HN 0.491 nan 8.290 nan 0.000 0.621 122 D N 1.999 122.413 120.400 0.024 0.000 2.144 122 D HA 0.064 4.703 4.640 -0.001 0.000 0.207 122 D C 1.395 177.716 176.300 0.035 0.000 0.970 122 D CA 1.663 55.684 54.000 0.037 0.000 0.853 122 D CB -0.320 40.512 40.800 0.052 0.000 1.007 122 D HN 0.860 nan 8.370 nan 0.000 0.469 123 K N 0.235 120.649 120.400 0.022 0.000 2.095 123 K HA 0.587 4.907 4.320 -0.001 0.000 0.252 123 K C -0.360 176.236 176.600 -0.006 0.000 0.977 123 K CA -0.779 55.513 56.287 0.008 0.000 0.900 123 K CB 1.914 34.406 32.500 -0.013 0.000 1.060 123 K HN -0.024 nan 8.250 nan 0.000 0.449 124 I N 1.814 122.374 120.570 -0.016 0.000 2.433 124 I HA 0.198 4.368 4.170 -0.001 0.000 0.292 124 I C -0.947 175.132 176.117 -0.064 0.000 1.001 124 I CA -1.377 59.902 61.300 -0.035 0.000 1.119 124 I CB 2.216 40.201 38.000 -0.025 0.000 1.289 124 I HN 0.348 nan 8.210 nan 0.000 0.438 125 V N 6.834 126.707 119.914 -0.068 0.000 2.347 125 V HA 0.270 4.389 4.120 -0.001 0.000 0.280 125 V C -0.301 175.734 176.094 -0.099 0.000 1.021 125 V CA -0.616 61.638 62.300 -0.076 0.000 0.847 125 V CB 1.569 33.358 31.823 -0.056 0.000 0.990 125 V HN 0.390 nan 8.190 nan 0.000 0.444 126 L N 5.949 127.100 121.223 -0.119 0.000 2.264 126 L HA 0.803 5.142 4.340 -0.001 0.000 0.287 126 L C 0.499 177.293 176.870 -0.126 0.000 1.039 126 L CA 0.211 54.968 54.840 -0.137 0.000 0.829 126 L CB 0.689 42.647 42.059 -0.169 0.000 1.211 126 L HN 0.630 nan 8.230 nan 0.000 0.427 127 G N 6.200 114.915 108.800 -0.141 0.000 2.356 127 G HA2 0.651 4.610 3.960 -0.001 0.000 0.322 127 G HA3 0.651 4.610 3.960 -0.001 0.000 0.322 127 G C -0.897 173.892 174.900 -0.184 0.000 1.125 127 G CA -0.459 44.547 45.100 -0.157 0.000 0.885 127 G HN 0.602 nan 8.290 nan 0.000 0.467 128 I N 1.347 121.829 120.570 -0.147 0.000 2.533 128 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 128 I C 0.245 176.314 176.117 -0.080 0.000 1.056 128 I CA -0.897 60.316 61.300 -0.144 0.000 1.057 128 I CB 2.697 40.641 38.000 -0.093 0.000 1.240 128 I HN 0.585 nan 8.210 nan 0.000 0.423 129 G N 6.211 114.925 108.800 -0.142 0.000 2.574 129 G HA2 0.638 4.597 3.960 -0.001 0.000 0.306 129 G HA3 0.638 4.597 3.960 -0.001 0.000 0.306 129 G C -1.651 173.471 174.900 0.370 0.000 1.334 129 G CA -0.342 44.890 45.100 0.220 0.000 0.954 129 G HN 0.366 nan 8.290 nan 0.000 0.500 130 L N 2.293 123.677 121.223 0.268 0.000 2.381 130 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 130 L C -0.905 175.962 176.870 -0.004 0.000 0.988 130 L CA -1.124 53.790 54.840 0.123 0.000 0.824 130 L CB 1.686 43.724 42.059 -0.034 0.000 1.263 130 L HN 0.344 nan 8.230 nan 0.000 0.410 131 N N 4.024 122.804 118.700 0.134 0.000 2.442 131 N HA 0.260 4.999 4.740 -0.001 0.000 0.265 131 N C 0.328 175.807 175.510 -0.052 0.000 1.138 131 N CA -0.067 53.024 53.050 0.069 0.000 0.956 131 N CB 1.974 40.542 38.487 0.135 0.000 1.067 131 N HN 0.558 nan 8.380 nan 0.000 0.474 132 V N 2.361 122.201 119.914 -0.124 0.000 3.204 132 V HA 0.111 4.230 4.120 -0.001 0.000 0.218 132 V C 1.203 177.251 176.094 -0.077 0.000 1.159 132 V CA 0.360 62.579 62.300 -0.134 0.000 1.282 132 V CB 0.001 31.703 31.823 -0.201 0.000 1.225 132 V HN 0.573 nan 8.190 nan 0.000 0.509 133 N N 1.220 119.879 118.700 -0.068 0.000 2.184 133 N HA 0.099 4.838 4.740 -0.001 0.000 0.206 133 N C 0.121 175.634 175.510 0.005 0.000 1.151 133 N CA -0.072 52.962 53.050 -0.027 0.000 0.878 133 N CB 0.095 38.566 38.487 -0.028 0.000 1.014 133 N HN 0.661 nan 8.380 nan 0.000 0.512 134 N N 0.963 119.678 118.700 0.026 0.000 2.445 134 N HA 0.091 4.830 4.740 -0.001 0.000 0.264 134 N C -0.125 175.423 175.510 0.062 0.000 1.227 134 N CA -0.079 53.019 53.050 0.079 0.000 0.963 134 N CB 0.965 39.569 38.487 0.195 0.000 1.188 134 N HN -0.312 nan 8.380 nan 0.000 0.491 135 K N -0.099 120.333 120.400 0.053 0.000 2.326 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.275 135 K C -0.148 176.459 176.600 0.011 0.000 1.018 135 K CA -0.495 55.805 56.287 0.022 0.000 0.962 135 K CB 0.656 33.161 32.500 0.009 0.000 0.953 135 K HN 0.540 nan 8.250 nan 0.000 0.475 136 V N -0.095 119.813 119.914 -0.011 0.000 3.001 136 V HA 0.712 4.831 4.120 -0.001 0.000 0.314 136 V C -2.419 173.636 176.094 -0.064 0.000 1.099 136 V CA -2.444 59.828 62.300 -0.046 0.000 0.989 136 V CB 1.435 33.243 31.823 -0.024 0.000 1.040 136 V HN 0.579 nan 8.190 nan 0.000 0.434 137 P HA 0.232 nan 4.420 nan 0.000 0.270 137 P C -0.487 176.782 177.300 -0.050 0.000 1.223 137 P CA -0.202 62.844 63.100 -0.090 0.000 0.785 137 P CB 0.177 31.798 31.700 -0.131 0.000 0.923 138 N N 1.103 119.783 118.700 -0.034 0.000 2.412 138 N HA 0.168 4.908 4.740 -0.001 0.000 0.254 138 N C 1.472 176.980 175.510 -0.004 0.000 1.232 138 N CA 1.518 54.559 53.050 -0.014 0.000 0.880 138 N CB 0.368 38.849 38.487 -0.009 0.000 1.076 138 N HN 0.783 nan 8.380 nan 0.000 0.458 139 G N -0.348 108.459 108.800 0.012 0.000 2.258 139 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.233 139 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.233 139 G C 0.221 175.144 174.900 0.038 0.000 1.006 139 G CA 0.286 45.404 45.100 0.031 0.000 0.620 139 G HN 0.913 nan 8.290 nan 0.000 0.511 140 A N -0.857 121.973 122.820 0.016 0.000 2.239 140 A HA 0.941 5.261 4.320 -0.001 0.000 0.303 140 A C 0.373 177.974 177.584 0.027 0.000 1.114 140 A CA 0.951 53.000 52.037 0.020 0.000 0.871 140 A CB 1.428 20.414 19.000 -0.022 0.000 1.201 140 A HN 1.343 nan 8.150 nan 0.000 0.506 141 T N -1.653 112.924 114.554 0.037 0.000 2.787 141 T HA 0.690 5.039 4.350 -0.001 0.000 0.297 141 T C -0.465 174.259 174.700 0.040 0.000 1.221 141 T CA 0.232 62.354 62.100 0.037 0.000 1.006 141 T CB 1.217 70.112 68.868 0.044 0.000 1.328 141 T HN 1.828 nan 8.240 nan 0.000 0.509 145 L N 2.015 123.245 121.223 0.011 0.000 2.093 145 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 145 L C 1.945 178.828 176.870 0.021 0.000 1.085 145 L CA 1.175 56.025 54.840 0.017 0.000 0.755 145 L CB -0.210 41.860 42.059 0.018 0.000 0.904 145 L HN 0.241 nan 8.230 nan 0.000 0.435 146 E N 0.160 120.374 120.200 0.023 0.000 2.072 146 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 146 E C 2.237 178.857 176.600 0.033 0.000 0.982 146 E CA 1.103 57.521 56.400 0.030 0.000 0.803 146 E CB -0.026 29.693 29.700 0.033 0.000 0.755 146 E HN 0.493 nan 8.360 nan 0.000 0.453 147 L N -0.660 120.584 121.223 0.035 0.000 2.477 147 L HA 0.191 4.530 4.340 -0.001 0.000 0.220 147 L C 1.295 178.185 176.870 0.034 0.000 1.106 147 L CA 0.401 55.266 54.840 0.043 0.000 0.851 147 L CB -0.041 42.055 42.059 0.062 0.000 0.994 147 L HN 0.192 nan 8.230 nan 0.000 0.462 148 G N 0.563 109.379 108.800 0.026 0.000 2.198 148 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 148 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 148 G C 0.163 175.076 174.900 0.022 0.000 1.025 148 G CA 0.590 45.703 45.100 0.022 0.000 0.769 148 G HN 0.377 nan 8.290 nan 0.000 0.507 149 S N -1.552 114.163 115.700 0.025 0.000 2.596 149 S HA 0.550 5.020 4.470 -0.001 0.000 0.270 149 S C -0.712 173.902 174.600 0.023 0.000 1.155 149 S CA -0.253 57.962 58.200 0.025 0.000 0.827 149 S CB 1.693 64.913 63.200 0.033 0.000 1.130 149 S HN 0.499 nan 8.310 nan 0.000 0.467 150 E N 1.514 121.726 120.200 0.020 0.000 2.265 150 E HA 0.378 4.727 4.350 -0.001 0.000 0.272 150 E C -0.998 175.615 176.600 0.023 0.000 1.067 150 E CA -0.038 56.370 56.400 0.013 0.000 0.900 150 E CB 0.550 30.257 29.700 0.011 0.000 1.017 150 E HN 0.378 nan 8.360 nan 0.000 0.431 151 V N 7.729 127.648 119.914 0.008 0.000 2.407 151 V HA 0.293 4.413 4.120 -0.001 0.000 0.278 151 V C -2.064 174.032 176.094 0.004 0.000 1.037 151 V CA -2.066 60.247 62.300 0.021 0.000 0.900 151 V CB 1.388 33.180 31.823 -0.052 0.000 0.983 151 V HN 0.748 nan 8.190 nan 0.000 0.459 152 P HA 0.034 nan 4.420 nan 0.000 0.260 152 P C 0.616 177.918 177.300 0.004 0.000 1.207 152 P CA -0.077 63.044 63.100 0.035 0.000 0.780 152 P CB 0.590 32.334 31.700 0.074 0.000 0.789 153 L N 5.398 126.600 121.223 -0.034 0.000 2.042 153 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 153 L C 1.761 178.624 176.870 -0.011 0.000 1.076 153 L CA 1.865 56.668 54.840 -0.061 0.000 0.749 153 L CB -1.177 40.832 42.059 -0.084 0.000 0.893 153 L HN 0.283 nan 8.230 nan 0.000 0.432 154 L N -0.869 120.352 121.223 -0.003 0.000 2.141 154 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 154 L C 2.689 179.640 176.870 0.135 0.000 1.094 154 L CA 1.977 56.838 54.840 0.034 0.000 0.763 154 L CB -0.835 41.207 42.059 -0.028 0.000 0.908 154 L HN 0.566 nan 8.230 nan 0.000 0.437 155 S N -2.052 113.723 115.700 0.125 0.000 2.402 155 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 155 S C 1.874 176.622 174.600 0.247 0.000 1.021 155 S CA 1.201 59.522 58.200 0.202 0.000 0.974 155 S CB -1.042 62.314 63.200 0.259 0.000 0.800 155 S HN 0.242 nan 8.310 nan 0.000 0.484 156 V N 1.116 121.093 119.914 0.105 0.000 2.358 156 V HA -0.042 4.077 4.120 -0.001 0.000 0.246 156 V C 2.099 178.216 176.094 0.039 0.000 1.047 156 V CA 1.854 64.120 62.300 -0.055 0.000 1.035 156 V CB -1.099 30.561 31.823 -0.272 0.000 0.658 156 V HN 0.552 nan 8.190 nan 0.000 0.452 157 F N 1.480 121.398 119.950 -0.054 0.000 2.069 157 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 157 F C 2.634 178.433 175.800 -0.003 0.000 1.113 157 F CA 1.892 59.869 58.000 -0.039 0.000 1.214 157 F CB -0.265 38.711 39.000 -0.040 0.000 0.978 157 F HN -0.061 nan 8.300 nan 0.000 0.474 158 R N -0.319 120.294 120.500 0.189 0.000 2.083 158 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 158 R C 2.633 178.924 176.300 -0.015 0.000 1.137 158 R CA 1.585 57.733 56.100 0.079 0.000 0.951 158 R CB -0.962 29.427 30.300 0.147 0.000 0.851 158 R HN 0.366 nan 8.270 nan 0.000 0.434 159 S N 0.843 116.575 115.700 0.054 0.000 2.356 159 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 159 S C 1.910 176.503 174.600 -0.012 0.000 1.032 159 S CA 1.126 59.367 58.200 0.068 0.000 1.005 159 S CB -0.181 63.156 63.200 0.229 0.000 0.867 159 S HN 0.229 nan 8.310 nan 0.000 0.449 160 L N 1.676 122.856 121.223 -0.072 0.000 2.046 160 L HA 0.037 4.376 4.340 -0.001 0.000 0.208 160 L C 2.080 178.843 176.870 -0.179 0.000 1.077 160 L CA 1.627 56.395 54.840 -0.119 0.000 0.747 160 L CB -0.690 41.279 42.059 -0.151 0.000 0.896 160 L HN 0.326 nan 8.230 nan 0.000 0.432 161 I N -0.669 119.712 120.570 -0.314 0.000 2.226 161 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 161 I C 2.353 178.379 176.117 -0.151 0.000 1.100 161 I CA 1.533 62.643 61.300 -0.316 0.000 1.374 161 I CB -1.798 35.887 38.000 -0.525 0.000 1.057 161 I HN 0.292 nan 8.210 nan 0.000 0.413 162 T N 1.437 115.929 114.554 -0.104 0.000 2.708 162 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 162 T C 1.761 176.449 174.700 -0.021 0.000 1.037 162 T CA 1.368 63.443 62.100 -0.041 0.000 1.146 162 T CB -0.185 68.673 68.868 -0.017 0.000 0.865 162 T HN 0.283 nan 8.240 nan 0.000 0.435 163 N N 1.224 119.910 118.700 -0.024 0.000 2.120 163 N HA 0.030 4.770 4.740 -0.001 0.000 0.188 163 N C 1.928 177.439 175.510 0.001 0.000 1.024 163 N CA 0.860 53.908 53.050 -0.004 0.000 0.852 163 N CB -0.490 37.996 38.487 -0.001 0.000 1.003 163 N HN 0.344 nan 8.380 nan 0.000 0.424 164 L N 0.605 121.812 121.223 -0.027 0.000 2.046 164 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 164 L C 2.068 178.961 176.870 0.039 0.000 1.077 164 L CA 1.172 56.001 54.840 -0.018 0.000 0.747 164 L CB -0.449 41.562 42.059 -0.080 0.000 0.896 164 L HN 0.083 nan 8.230 nan 0.000 0.432 165 D N 0.054 120.470 120.400 0.027 0.000 2.123 165 D HA -0.235 4.404 4.640 -0.001 0.000 0.196 165 D C 2.336 178.704 176.300 0.113 0.000 0.992 165 D CA 1.229 55.280 54.000 0.085 0.000 0.833 165 D CB 0.083 40.910 40.800 0.045 0.000 0.954 165 D HN 0.043 nan 8.370 nan 0.000 0.455 166 R N -0.318 120.224 120.500 0.070 0.000 2.073 166 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 166 R C 2.468 178.821 176.300 0.087 0.000 1.134 166 R CA 1.015 57.154 56.100 0.064 0.000 0.952 166 R CB -0.333 29.992 30.300 0.041 0.000 0.850 166 R HN 0.254 nan 8.270 nan 0.000 0.433 167 L N -0.359 120.922 121.223 0.096 0.000 2.046 167 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 167 L C 2.450 179.438 176.870 0.196 0.000 1.077 167 L CA 1.370 56.282 54.840 0.120 0.000 0.747 167 L CB -0.618 41.495 42.059 0.090 0.000 0.896 167 L HN 0.275 nan 8.230 nan 0.000 0.432 168 Y N 0.274 120.610 120.300 0.059 0.000 2.163 168 Y HA -0.224 4.325 4.550 -0.002 0.000 0.288 168 Y C 2.273 178.269 175.900 0.159 0.000 1.136 168 Y CA 1.298 59.457 58.100 0.099 0.000 1.147 168 Y CB -0.214 38.267 38.460 0.034 0.000 0.987 168 Y HN -0.052 nan 8.280 nan 0.000 0.509 169 L N 0.702 121.944 121.223 0.031 0.000 2.079 169 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 169 L C 2.223 179.062 176.870 -0.052 0.000 1.081 169 L CA 2.139 56.936 54.840 -0.072 0.000 0.752 169 L CB -1.344 40.721 42.059 0.009 0.000 0.896 169 L HN 0.324 nan 8.230 nan 0.000 0.433 170 N N -0.789 117.925 118.700 0.024 0.000 2.216 170 N HA -0.243 4.497 4.740 -0.001 0.000 0.183 170 N C 1.882 177.412 175.510 0.033 0.000 1.017 170 N CA 0.916 53.981 53.050 0.026 0.000 0.861 170 N CB -0.271 38.249 38.487 0.055 0.000 0.986 170 N HN 0.289 nan 8.380 nan 0.000 0.428 171 F N 0.938 120.852 119.950 -0.060 0.000 2.161 171 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 171 F C 1.664 177.405 175.800 -0.098 0.000 1.089 171 F CA 1.159 59.133 58.000 -0.044 0.000 1.282 171 F CB -0.129 38.882 39.000 0.017 0.000 1.010 171 F HN 0.055 nan 8.300 nan 0.000 0.485 172 L N -0.020 121.077 121.223 -0.210 0.000 2.191 172 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 172 L C 2.087 178.808 176.870 -0.249 0.000 1.103 172 L CA 1.434 56.097 54.840 -0.296 0.000 0.769 172 L CB -0.503 41.388 42.059 -0.280 0.000 0.908 172 L HN 0.183 nan 8.230 nan 0.000 0.438 173 K N -0.739 119.548 120.400 -0.187 0.000 2.262 173 K HA 0.122 4.441 4.320 -0.001 0.000 0.200 173 K C 0.280 176.797 176.600 -0.138 0.000 1.058 173 K CA 0.346 56.552 56.287 -0.135 0.000 0.974 173 K CB 0.389 32.839 32.500 -0.084 0.000 0.910 173 K HN 0.156 nan 8.250 nan 0.000 0.484 174 N N 2.210 120.828 118.700 -0.136 0.000 2.844 174 N HA 0.204 4.943 4.740 -0.001 0.000 0.268 174 N C -2.726 172.705 175.510 -0.131 0.000 1.574 174 N CA -1.078 51.908 53.050 -0.106 0.000 0.838 174 N CB 1.171 39.630 38.487 -0.047 0.000 1.177 174 N HN 0.077 nan 8.380 nan 0.000 0.495 178 I N 1.817 122.474 120.570 0.145 0.000 2.423 178 I HA -0.109 4.060 4.170 -0.001 0.000 0.254 178 I C 1.854 178.011 176.117 0.066 0.000 1.151 178 I CA 1.287 62.674 61.300 0.145 0.000 1.421 178 I CB -0.202 37.951 38.000 0.255 0.000 1.079 178 I HN 0.062 nan 8.210 nan 0.000 0.431 179 L N 0.098 121.355 121.223 0.057 0.000 2.017 179 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 179 L C 2.238 179.069 176.870 -0.065 0.000 1.073 179 L CA 1.402 56.221 54.840 -0.034 0.000 0.745 179 L CB -0.911 41.150 42.059 0.003 0.000 0.894 179 L HN 0.294 nan 8.230 nan 0.000 0.432 180 N N 0.020 118.705 118.700 -0.026 0.000 2.244 180 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 180 N C 1.940 177.432 175.510 -0.030 0.000 1.016 180 N CA 1.045 54.078 53.050 -0.029 0.000 0.866 180 N CB -0.111 38.368 38.487 -0.014 0.000 0.980 180 N HN 0.324 nan 8.380 nan 0.000 0.430 181 L N 0.229 121.441 121.223 -0.019 0.000 2.093 181 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 181 L C 2.178 179.024 176.870 -0.039 0.000 1.085 181 L CA 0.626 55.458 54.840 -0.013 0.000 0.755 181 L CB -0.329 41.737 42.059 0.012 0.000 0.904 181 L HN -0.046 nan 8.230 nan 0.000 0.435 182 V N -0.139 119.722 119.914 -0.089 0.000 2.270 182 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 182 V C 2.595 178.619 176.094 -0.117 0.000 1.043 182 V CA 1.627 63.834 62.300 -0.155 0.000 1.014 182 V CB -0.608 30.966 31.823 -0.416 0.000 0.645 182 V HN 0.408 nan 8.190 nan 0.000 0.447 183 R N 0.269 120.702 120.500 -0.111 0.000 2.103 183 R HA -0.190 4.149 4.340 -0.001 0.000 0.242 183 R C 1.882 178.158 176.300 -0.040 0.000 1.142 183 R CA 1.809 57.867 56.100 -0.070 0.000 0.960 183 R CB -0.525 29.740 30.300 -0.059 0.000 0.858 183 R HN 0.536 nan 8.270 nan 0.000 0.439 184 D N -0.023 120.357 120.400 -0.033 0.000 2.371 184 D HA 0.026 4.665 4.640 -0.001 0.000 0.221 184 D C 0.319 176.611 176.300 -0.014 0.000 0.986 184 D CA 0.697 54.686 54.000 -0.019 0.000 0.899 184 D CB 0.067 40.859 40.800 -0.014 0.000 0.902 184 D HN 0.205 nan 8.370 nan 0.000 0.530 188 L N 3.842 125.085 121.223 0.034 0.000 2.277 188 L HA 0.820 5.160 4.340 -0.001 0.000 0.254 188 L C 1.155 178.045 176.870 0.034 0.000 1.044 188 L CA -0.680 54.186 54.840 0.044 0.000 0.842 188 L CB 1.931 44.002 42.059 0.021 0.000 1.422 188 L HN 0.801 nan 8.230 nan 0.000 0.422 189 G N 0.628 109.450 108.800 0.037 0.000 2.153 189 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.252 189 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.252 189 G C -0.254 174.670 174.900 0.040 0.000 0.994 189 G CA 0.300 45.419 45.100 0.031 0.000 0.698 189 G HN 0.680 nan 8.290 nan 0.000 0.521 190 V N -3.610 116.345 119.914 0.068 0.000 3.046 190 V HA 0.859 4.978 4.120 -0.001 0.000 0.316 190 V C 0.542 176.718 176.094 0.136 0.000 1.104 190 V CA -1.495 60.855 62.300 0.084 0.000 1.006 190 V CB 1.777 33.636 31.823 0.059 0.000 1.058 190 V HN 0.434 nan 8.190 nan 0.000 0.440 191 R N 1.010 121.592 120.500 0.136 0.000 2.441 191 R HA 0.720 5.059 4.340 -0.001 0.000 0.284 191 R C -0.711 175.709 176.300 0.199 0.000 1.070 191 R CA -0.004 56.178 56.100 0.137 0.000 1.047 191 R CB 1.391 31.750 30.300 0.098 0.000 1.016 191 R HN 1.113 nan 8.270 nan 0.000 0.477 192 V N -0.013 119.982 119.914 0.135 0.000 3.114 192 V HA 0.611 4.730 4.120 -0.001 0.000 0.308 192 V C -1.387 174.698 176.094 -0.016 0.000 1.168 192 V CA -1.115 61.233 62.300 0.082 0.000 1.015 192 V CB 1.987 33.840 31.823 0.050 0.000 1.050 192 V HN 0.812 nan 8.190 nan 0.000 0.433 193 K N 2.154 122.507 120.400 -0.079 0.000 2.324 193 K HA 0.694 5.013 4.320 -0.001 0.000 0.253 193 K C -1.572 174.875 176.600 -0.255 0.000 0.932 193 K CA -0.891 55.298 56.287 -0.162 0.000 0.799 193 K CB 2.001 34.447 32.500 -0.089 0.000 1.154 193 K HN 0.735 nan 8.250 nan 0.000 0.425 194 I N 6.106 126.389 120.570 -0.478 0.000 2.312 194 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 194 I C 0.178 176.127 176.117 -0.280 0.000 1.008 194 I CA -0.545 60.485 61.300 -0.450 0.000 1.226 194 I CB 0.852 38.349 38.000 -0.839 0.000 1.371 194 I HN 0.640 nan 8.210 nan 0.000 0.468 195 L N 5.141 126.282 121.223 -0.136 0.000 2.468 195 L HA 0.770 5.109 4.340 -0.001 0.000 0.254 195 L C 1.003 177.854 176.870 -0.033 0.000 1.171 195 L CA -0.137 54.661 54.840 -0.070 0.000 0.809 195 L CB 0.782 42.816 42.059 -0.040 0.000 1.155 195 L HN 0.812 nan 8.230 nan 0.000 0.473 196 G N 0.443 109.237 108.800 -0.009 0.000 2.526 196 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.250 196 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.250 196 G C -1.205 173.710 174.900 0.025 0.000 1.289 196 G CA -0.391 44.715 45.100 0.011 0.000 0.947 196 G HN 0.774 nan 8.290 nan 0.000 0.517 197 D N 0.710 121.131 120.400 0.035 0.000 2.425 197 D HA 0.424 5.064 4.640 -0.001 0.000 0.247 197 D C 1.310 177.653 176.300 0.071 0.000 1.147 197 D CA 1.186 55.212 54.000 0.044 0.000 0.879 197 D CB 0.608 41.431 40.800 0.038 0.000 1.179 197 D HN 2.290 nan 8.370 nan 0.000 0.456 198 G N 2.320 111.167 108.800 0.078 0.000 2.160 198 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.251 198 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.251 198 G C 0.440 175.459 174.900 0.197 0.000 1.008 198 G CA 0.429 45.599 45.100 0.117 0.000 0.724 198 G HN 1.032 nan 8.290 nan 0.000 0.514 199 S N -0.579 115.198 115.700 0.128 0.000 2.553 199 S HA 0.595 5.065 4.470 -0.001 0.000 0.271 199 S C 0.098 174.823 174.600 0.209 0.000 1.362 199 S CA 0.781 59.028 58.200 0.079 0.000 1.010 199 S CB 0.932 64.134 63.200 0.002 0.000 0.865 199 S HN 1.921 nan 8.310 nan 0.000 0.543 200 F N -2.802 117.159 119.950 0.018 0.000 2.807 200 F HA 0.765 5.292 4.527 -0.001 0.000 0.316 200 F C -1.177 174.633 175.800 0.017 0.000 1.162 200 F CA -1.156 56.853 58.000 0.015 0.000 0.910 200 F CB 0.850 39.857 39.000 0.011 0.000 1.314 200 F HN 0.615 nan 8.300 nan 0.000 0.454 201 E N 0.092 120.427 120.200 0.224 0.000 2.359 201 E HA 0.815 5.165 4.350 -0.001 0.000 0.266 201 E C -0.517 176.217 176.600 0.224 0.000 0.920 201 E CA -1.167 55.305 56.400 0.119 0.000 0.788 201 E CB 2.574 32.317 29.700 0.071 0.000 1.279 201 E HN 1.152 nan 8.360 nan 0.000 0.438 202 G N 0.542 109.431 108.800 0.149 0.000 2.320 202 G HA2 0.223 4.182 3.960 -0.001 0.000 0.296 202 G HA3 0.223 4.182 3.960 -0.001 0.000 0.296 202 G C -1.667 173.296 174.900 0.105 0.000 1.306 202 G CA -0.901 44.282 45.100 0.139 0.000 0.836 202 G HN 0.281 nan 8.290 nan 0.000 0.517 203 I N 1.612 122.232 120.570 0.084 0.000 2.342 203 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 203 I C 1.104 177.257 176.117 0.060 0.000 1.010 203 I CA -0.585 60.758 61.300 0.070 0.000 1.308 203 I CB 0.880 38.909 38.000 0.049 0.000 1.400 203 I HN 0.726 nan 8.210 nan 0.000 0.488 204 A N 7.007 129.868 122.820 0.068 0.000 2.457 204 A HA 0.197 4.516 4.320 -0.001 0.000 0.298 204 A C 1.171 178.765 177.584 0.018 0.000 1.288 204 A CA -0.268 51.789 52.037 0.034 0.000 0.956 204 A CB -0.096 18.949 19.000 0.075 0.000 1.135 204 A HN 0.715 nan 8.150 nan 0.000 0.535 205 E N 1.159 121.355 120.200 -0.007 0.000 2.051 205 E HA 0.026 4.375 4.350 -0.001 0.000 0.189 205 E C 0.193 176.781 176.600 -0.021 0.000 0.979 205 E CA 1.256 57.651 56.400 -0.009 0.000 0.803 205 E CB 0.161 29.854 29.700 -0.011 0.000 0.761 205 E HN 0.897 nan 8.360 nan 0.000 0.451 206 D N -1.632 118.741 120.400 -0.046 0.000 2.893 206 D HA 0.165 4.804 4.640 -0.001 0.000 0.346 206 D C -1.542 174.707 176.300 -0.085 0.000 1.402 206 D CA -0.567 53.403 54.000 -0.051 0.000 0.815 206 D CB 0.375 41.154 40.800 -0.035 0.000 1.403 206 D HN -0.036 nan 8.370 nan 0.000 0.484 207 I N -0.688 119.843 120.570 -0.066 0.000 2.530 207 I HA 0.693 4.862 4.170 -0.001 0.000 0.297 207 I C -0.361 175.753 176.117 -0.005 0.000 1.011 207 I CA -0.868 60.404 61.300 -0.046 0.000 1.107 207 I CB 1.693 39.684 38.000 -0.015 0.000 1.285 207 I HN 0.343 nan 8.210 nan 0.000 0.436 208 D N 3.210 123.635 120.400 0.041 0.000 2.478 208 D HA 0.053 4.692 4.640 -0.001 0.000 0.274 208 D C 0.711 177.027 176.300 0.027 0.000 1.234 208 D CA -0.309 53.712 54.000 0.035 0.000 1.069 208 D CB 0.298 41.139 40.800 0.068 0.000 1.113 208 D HN 0.724 nan 8.370 nan 0.000 0.571 209 D N -1.046 119.306 120.400 -0.080 0.000 2.384 209 D HA -0.169 4.470 4.640 -0.001 0.000 0.222 209 D C 0.828 176.987 176.300 -0.234 0.000 0.976 209 D CA 0.574 54.451 54.000 -0.205 0.000 0.915 209 D CB -0.377 40.204 40.800 -0.366 0.000 0.896 209 D HN 0.270 nan 8.370 nan 0.000 0.523 210 F N -0.136 119.898 119.950 0.140 0.000 2.678 210 F HA 0.381 4.907 4.527 -0.001 0.000 0.305 210 F C 2.041 178.007 175.800 0.276 0.000 1.090 210 F CA -0.009 58.099 58.000 0.179 0.000 1.272 210 F CB 0.729 39.815 39.000 0.144 0.000 1.060 210 F HN 0.153 nan 8.300 nan 0.000 0.576 211 G N 0.919 109.982 108.800 0.439 0.000 2.159 211 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.256 211 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.256 211 G C 0.549 175.829 174.900 0.633 0.000 0.977 211 G CA -0.375 45.087 45.100 0.604 0.000 0.652 211 G HN 0.322 nan 8.290 nan 0.000 0.531 212 R N -0.581 120.172 120.500 0.421 0.000 2.543 212 R HA 0.479 4.819 4.340 -0.001 0.000 0.277 212 R C 0.258 176.537 176.300 -0.036 0.000 1.074 212 R CA -0.690 55.584 56.100 0.290 0.000 1.076 212 R CB 0.816 31.249 30.300 0.222 0.000 0.993 212 R HN 0.192 nan 8.270 nan 0.000 0.459 213 L N 4.280 125.194 121.223 -0.515 0.000 2.319 213 L HA 0.196 4.535 4.340 -0.001 0.000 0.280 213 L C -0.580 176.086 176.870 -0.340 0.000 1.099 213 L CA 0.125 54.494 54.840 -0.784 0.000 0.828 213 L CB 0.635 41.735 42.059 -1.599 0.000 1.150 213 L HN 0.426 nan 8.230 nan 0.000 0.442 214 I N 7.213 127.661 120.570 -0.204 0.000 2.312 214 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 214 I C 0.122 176.201 176.117 -0.063 0.000 1.031 214 I CA -0.096 61.149 61.300 -0.092 0.000 1.293 214 I CB 0.510 38.478 38.000 -0.054 0.000 1.403 214 I HN 0.511 nan 8.210 nan 0.000 0.484 215 I N 6.352 126.914 120.570 -0.014 0.000 2.433 215 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 215 I C 0.365 176.502 176.117 0.033 0.000 1.001 215 I CA -0.808 60.520 61.300 0.047 0.000 1.119 215 I CB 2.082 40.197 38.000 0.192 0.000 1.289 215 I HN 0.473 nan 8.210 nan 0.000 0.438 216 R N 6.124 126.646 120.500 0.038 0.000 2.246 216 R HA 0.505 4.845 4.340 -0.001 0.000 0.332 216 R C -1.225 175.100 176.300 0.042 0.000 0.974 216 R CA -0.748 55.364 56.100 0.020 0.000 0.837 216 R CB 0.779 31.088 30.300 0.014 0.000 1.145 216 R HN 0.462 nan 8.270 nan 0.000 0.467 217 L N 2.959 124.198 121.223 0.026 0.000 2.466 217 L HA 0.075 4.414 4.340 -0.001 0.000 0.257 217 L C 1.329 178.219 176.870 0.033 0.000 1.189 217 L CA 0.375 55.244 54.840 0.049 0.000 0.813 217 L CB 0.766 42.832 42.059 0.012 0.000 1.118 217 L HN 0.633 nan 8.230 nan 0.000 0.471 218 D N -0.549 119.876 120.400 0.042 0.000 2.263 218 D HA -0.139 4.500 4.640 -0.001 0.000 0.208 218 D C 1.901 178.211 176.300 0.017 0.000 0.971 218 D CA 1.481 55.499 54.000 0.030 0.000 0.867 218 D CB 0.056 40.876 40.800 0.034 0.000 0.929 218 D HN 0.680 nan 8.370 nan 0.000 0.492 219 S N -0.957 114.749 115.700 0.010 0.000 2.489 219 S HA 0.152 4.622 4.470 -0.001 0.000 0.228 219 S C 1.830 176.427 174.600 -0.006 0.000 0.995 219 S CA 0.966 59.166 58.200 0.001 0.000 0.934 219 S CB 0.332 63.528 63.200 -0.007 0.000 0.771 219 S HN 0.328 nan 8.310 nan 0.000 0.522 220 G N 0.935 109.731 108.800 -0.006 0.000 2.213 220 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.226 220 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.226 220 G C -0.126 174.760 174.900 -0.023 0.000 0.992 220 G CA 0.098 45.192 45.100 -0.010 0.000 0.632 220 G HN 0.767 nan 8.290 nan 0.000 0.511 221 E N 0.647 120.825 120.200 -0.036 0.000 2.413 221 E HA 0.401 4.750 4.350 -0.001 0.000 0.263 221 E C -0.210 176.346 176.600 -0.074 0.000 1.015 221 E CA -0.163 56.200 56.400 -0.061 0.000 0.916 221 E CB 0.758 30.404 29.700 -0.089 0.000 0.947 221 E HN 0.187 nan 8.360 nan 0.000 0.440 222 V N 5.152 125.020 119.914 -0.076 0.000 2.417 222 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 222 V C -0.156 175.873 176.094 -0.109 0.000 1.024 222 V CA -0.591 61.666 62.300 -0.072 0.000 0.861 222 V CB 1.530 33.328 31.823 -0.040 0.000 0.985 222 V HN 0.655 nan 8.190 nan 0.000 0.436 223 K N 3.639 123.956 120.400 -0.138 0.000 2.267 223 K HA 0.659 4.979 4.320 -0.001 0.000 0.246 223 K C -0.941 175.626 176.600 -0.054 0.000 0.954 223 K CA -0.950 55.235 56.287 -0.169 0.000 0.824 223 K CB 2.449 34.679 32.500 -0.450 0.000 1.167 223 K HN 0.513 nan 8.250 nan 0.000 0.431 224 K N 1.739 122.128 120.400 -0.018 0.000 2.394 224 K HA 0.324 4.644 4.320 -0.001 0.000 0.260 224 K C -0.948 175.685 176.600 0.056 0.000 0.967 224 K CA -0.721 55.575 56.287 0.014 0.000 0.855 224 K CB 1.835 34.359 32.500 0.040 0.000 1.101 224 K HN 0.185 nan 8.250 nan 0.000 0.433 225 V N 4.865 124.789 119.914 0.017 0.000 2.407 225 V HA 0.266 4.385 4.120 -0.001 0.000 0.278 225 V C 0.108 176.329 176.094 0.211 0.000 1.037 225 V CA -0.840 61.510 62.300 0.083 0.000 0.900 225 V CB 0.710 32.512 31.823 -0.035 0.000 0.983 225 V HN 0.559 nan 8.190 nan 0.000 0.459 226 I N 4.066 124.829 120.570 0.321 0.000 2.577 226 I HA 0.220 4.389 4.170 -0.001 0.000 0.300 226 I C 0.017 176.472 176.117 0.564 0.000 0.990 226 I CA -0.564 60.979 61.300 0.405 0.000 1.283 226 I CB 0.577 38.711 38.000 0.223 0.000 1.411 226 I HN 0.588 nan 8.210 nan 0.000 0.515 227 Y N 5.108 125.593 120.300 0.308 0.000 2.518 227 Y HA 0.449 4.998 4.550 -0.001 0.000 0.337 227 Y C 0.494 176.389 175.900 -0.008 0.000 1.261 227 Y CA -0.837 57.277 58.100 0.023 0.000 1.856 227 Y CB -0.682 37.663 38.460 -0.191 0.000 1.798 227 Y HN 0.598 nan 8.280 nan 0.000 0.440 228 G N 2.049 110.927 108.800 0.130 0.000 3.019 228 G HA2 0.070 4.029 3.960 -0.001 0.000 0.152 228 G HA3 0.070 4.029 3.960 -0.001 0.000 0.152 228 G C -0.331 174.547 174.900 -0.038 0.000 1.320 228 G CA -0.558 44.521 45.100 -0.034 0.000 1.013 228 G HN 0.265 nan 8.290 nan 0.000 0.593 229 D N 0.969 121.360 120.400 -0.015 0.000 2.652 229 D HA 0.157 4.797 4.640 -0.001 0.000 0.247 229 D C 0.590 176.919 176.300 0.050 0.000 1.232 229 D CA 0.029 54.027 54.000 -0.003 0.000 0.863 229 D CB -0.186 40.609 40.800 -0.008 0.000 1.023 229 D HN -0.009 nan 8.370 nan 0.000 0.474 230 V N 0.932 120.910 119.914 0.107 0.000 2.479 230 V HA 0.046 4.165 4.120 -0.001 0.000 0.281 230 V C 0.743 176.906 176.094 0.115 0.000 1.031 230 V CA -0.084 62.307 62.300 0.152 0.000 1.038 230 V CB 0.869 32.872 31.823 0.299 0.000 0.981 230 V HN 0.065 nan 8.190 nan 0.000 0.478 231 S N 6.518 122.260 115.700 0.070 0.000 2.448 231 S HA 0.669 5.138 4.470 -0.001 0.000 0.320 231 S C -0.534 174.071 174.600 0.008 0.000 1.071 231 S CA -0.425 57.794 58.200 0.032 0.000 1.113 231 S CB 1.010 64.216 63.200 0.011 0.000 0.972 231 S HN 0.633 nan 8.310 nan 0.000 0.465 232 L N 3.992 125.215 121.223 -0.000 0.000 2.376 232 L HA 0.798 5.138 4.340 -0.001 0.000 0.275 232 L C -0.716 176.045 176.870 -0.182 0.000 0.987 232 L CA -0.506 54.299 54.840 -0.058 0.000 0.828 232 L CB 1.397 43.482 42.059 0.043 0.000 1.249 232 L HN 0.577 nan 8.230 nan 0.000 0.409 233 R N 3.465 123.843 120.500 -0.204 0.000 2.807 233 R HA 0.655 4.995 4.340 -0.001 0.000 0.276 233 R C -1.441 174.715 176.300 -0.239 0.000 0.979 233 R CA -0.470 55.471 56.100 -0.265 0.000 0.928 233 R CB 1.117 31.365 30.300 -0.087 0.000 1.191 233 R HN 0.417 nan 8.270 nan 0.000 0.471 234 F N 2.203 122.212 119.950 0.098 0.000 2.406 234 F HA 0.413 4.939 4.527 -0.001 0.000 0.327 234 F C 0.391 176.233 175.800 0.070 0.000 1.153 234 F CA -0.139 57.925 58.000 0.108 0.000 1.218 234 F CB 0.381 39.503 39.000 0.203 0.000 1.215 234 F HN 0.185 nan 8.300 nan 0.000 0.570 235 L N 0.000 121.385 121.223 0.270 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.925 54.840 0.141 0.000 0.813 235 L CB 0.000 42.117 42.059 0.096 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502