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 3dy4_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 T N 3.454 118.006 114.554 -0.005 0.000 2.906 2 T HA 0.701 5.051 4.350 0.000 0.000 0.302 2 T C -0.339 174.372 174.700 0.018 0.000 1.002 2 T CA -0.641 61.460 62.100 0.002 0.000 0.988 2 T CB 0.136 68.998 68.868 -0.011 0.000 0.972 2 T HN 0.654 nan 8.240 nan 0.000 0.447 3 I N 1.318 121.907 120.570 0.032 0.000 2.647 3 I HA 0.952 5.122 4.170 0.000 0.000 0.295 3 I C -0.530 175.622 176.117 0.058 0.000 1.078 3 I CA -1.389 59.940 61.300 0.049 0.000 1.048 3 I CB 2.046 40.081 38.000 0.059 0.000 1.239 3 I HN 0.418 nan 8.210 nan 0.000 0.421 4 V N 1.346 121.303 119.914 0.072 0.000 3.160 4 V HA 1.064 5.184 4.120 0.000 0.000 0.310 4 V C -0.300 175.852 176.094 0.097 0.000 1.181 4 V CA -0.376 61.977 62.300 0.088 0.000 1.047 4 V CB 1.545 33.430 31.823 0.104 0.000 1.068 4 V HN 1.158 nan 8.190 nan 0.000 0.441 5 G N -0.104 108.762 108.800 0.111 0.000 2.701 5 G HA2 0.672 4.632 3.960 0.000 0.000 0.300 5 G HA3 0.672 4.632 3.960 0.000 0.000 0.300 5 G C -1.801 173.195 174.900 0.160 0.000 1.410 5 G CA -0.645 44.523 45.100 0.114 0.000 1.014 5 G HN 1.187 nan 8.290 nan 0.000 0.509 6 V N 2.542 122.571 119.914 0.193 0.000 2.668 6 V HA 0.439 4.559 4.120 0.000 0.000 0.304 6 V C -0.523 175.759 176.094 0.313 0.000 1.071 6 V CA -1.134 61.340 62.300 0.289 0.000 0.894 6 V CB 2.107 34.115 31.823 0.308 0.000 1.008 6 V HN 0.663 nan 8.190 nan 0.000 0.425 7 K N 4.237 124.859 120.400 0.369 0.000 2.174 7 K HA 0.629 4.949 4.320 0.000 0.000 0.275 7 K C -0.796 176.032 176.600 0.381 0.000 1.015 7 K CA -0.123 56.341 56.287 0.294 0.000 0.933 7 K CB 1.759 34.464 32.500 0.342 0.000 1.025 7 K HN 0.620 nan 8.250 nan 0.000 0.463 8 F N -0.580 119.455 119.950 0.141 0.000 2.620 8 F HA 0.279 4.806 4.527 0.000 0.000 0.320 8 F C 0.239 176.063 175.800 0.041 0.000 1.069 8 F CA -1.678 56.363 58.000 0.069 0.000 0.953 8 F CB 0.162 39.179 39.000 0.028 0.000 1.322 8 F HN 0.463 nan 8.300 nan 0.000 0.479 9 N N 0.160 118.986 118.700 0.211 0.000 2.513 9 N HA -0.077 4.663 4.740 0.000 0.000 0.296 9 N C -2.463 173.024 175.510 -0.039 0.000 1.164 9 N CA -0.603 52.493 53.050 0.077 0.000 1.156 9 N CB -1.406 37.146 38.487 0.109 0.000 1.389 9 N HN 0.462 nan 8.380 nan 0.000 0.521 10 P HA 0.023 nan 4.420 nan 0.000 0.218 10 P C 0.584 177.938 177.300 0.089 0.000 1.473 10 P CA 0.435 63.581 63.100 0.077 0.000 0.957 10 P CB -0.316 31.423 31.700 0.065 0.000 1.772 11 G N -1.021 107.036 108.800 -1.239 0.000 3.217 11 G HA2 0.643 4.603 3.960 0.000 0.000 0.213 11 G HA3 0.643 4.603 3.960 0.000 0.000 0.213 11 G C -1.272 172.973 174.900 -1.093 0.000 1.294 11 G CA -0.453 43.967 45.100 -1.134 0.000 0.987 11 G HN 0.195 nan 8.290 nan 0.000 0.584 12 V N -1.417 118.230 119.914 -0.445 0.000 3.120 12 V HA 0.727 4.847 4.120 0.000 0.000 0.303 12 V C -1.452 174.774 176.094 0.220 0.000 1.238 12 V CA -0.638 61.639 62.300 -0.039 0.000 1.008 12 V CB 1.931 33.725 31.823 -0.049 0.000 1.064 12 V HN 1.159 nan 8.190 nan 0.000 0.434 13 V N 7.134 127.193 119.914 0.243 0.000 2.789 13 V HA 0.793 4.913 4.120 0.000 0.000 0.311 13 V C -0.951 175.209 176.094 0.111 0.000 1.073 13 V CA -0.360 62.036 62.300 0.159 0.000 0.921 13 V CB 1.882 33.784 31.823 0.133 0.000 1.009 13 V HN 1.071 nan 8.190 nan 0.000 0.426 14 I N 4.116 124.727 120.570 0.069 0.000 2.582 14 I HA 1.032 5.202 4.170 0.000 0.000 0.292 14 I C -0.433 175.718 176.117 0.056 0.000 1.066 14 I CA -0.619 60.729 61.300 0.081 0.000 1.053 14 I CB 1.885 39.950 38.000 0.109 0.000 1.241 14 I HN 0.863 nan 8.210 nan 0.000 0.421 15 A N 4.099 126.957 122.820 0.064 0.000 2.485 15 A HA 1.055 5.375 4.320 0.000 0.000 0.292 15 A C -0.911 176.708 177.584 0.059 0.000 1.147 15 A CA -0.300 51.769 52.037 0.053 0.000 0.750 15 A CB 1.835 20.864 19.000 0.049 0.000 1.331 15 A HN 1.599 nan 8.150 nan 0.000 0.419 16 A N 0.350 123.199 122.820 0.048 0.000 2.601 16 A HA 0.667 4.987 4.320 0.000 0.000 0.291 16 A C -1.189 176.402 177.584 0.011 0.000 1.075 16 A CA -0.118 51.940 52.037 0.034 0.000 0.671 16 A CB 0.797 19.821 19.000 0.041 0.000 1.277 16 A HN 1.137 nan 8.150 nan 0.000 0.417 17 D N -0.531 119.863 120.400 -0.010 0.000 2.433 17 D HA 0.386 5.026 4.640 0.000 0.000 0.255 17 D C 0.677 176.963 176.300 -0.024 0.000 1.226 17 D CA 0.582 54.557 54.000 -0.041 0.000 1.015 17 D CB 0.936 41.695 40.800 -0.069 0.000 1.091 17 D HN 0.741 nan 8.370 nan 0.000 0.527 18 T N -3.703 110.829 114.554 -0.037 0.000 3.200 18 T HA 0.169 4.519 4.350 0.000 0.000 0.284 18 T C 0.629 175.320 174.700 -0.015 0.000 1.009 18 T CA -0.703 61.387 62.100 -0.017 0.000 0.907 18 T CB 0.001 68.859 68.868 -0.016 0.000 1.120 18 T HN 0.451 nan 8.240 nan 0.000 0.534 19 R N 1.342 121.828 120.500 -0.024 0.000 2.297 19 R HA 0.581 4.921 4.340 0.000 0.000 0.308 19 R C -0.849 175.451 176.300 -0.001 0.000 1.029 19 R CA -0.269 55.821 56.100 -0.016 0.000 0.929 19 R CB 0.958 31.240 30.300 -0.030 0.000 1.046 19 R HN 0.199 nan 8.270 nan 0.000 0.461 20 S N 2.670 118.374 115.700 0.007 0.000 2.478 20 S HA 0.435 4.905 4.470 0.000 0.000 0.312 20 S C -0.878 173.729 174.600 0.012 0.000 1.094 20 S CA -0.497 57.712 58.200 0.015 0.000 1.081 20 S CB 1.283 64.497 63.200 0.022 0.000 1.007 20 S HN 0.717 nan 8.310 nan 0.000 0.475 21 T N 2.281 116.842 114.554 0.012 0.000 2.893 21 T HA 0.602 4.952 4.350 0.000 0.000 0.291 21 T C -1.169 173.539 174.700 0.013 0.000 1.028 21 T CA -0.875 61.231 62.100 0.011 0.000 0.995 21 T CB 1.533 70.406 68.868 0.007 0.000 1.051 21 T HN 0.615 nan 8.240 nan 0.000 0.470 22 Q N 1.755 121.562 119.800 0.011 0.000 2.401 22 Q HA 0.540 4.880 4.340 0.000 0.000 0.260 22 Q C 0.819 176.825 176.000 0.010 0.000 1.034 22 Q CA -0.606 55.204 55.803 0.012 0.000 0.737 22 Q CB 1.468 30.213 28.738 0.011 0.000 1.227 22 Q HN 1.337 nan 8.270 nan 0.000 0.488 23 G N 3.962 112.768 108.800 0.010 0.000 2.556 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.283 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.283 23 G C -1.726 173.179 174.900 0.009 0.000 1.177 23 G CA 0.012 45.117 45.100 0.009 0.000 0.978 23 G HN 0.582 nan 8.290 nan 0.000 0.554 24 P HA 0.369 nan 4.420 nan 0.000 0.262 24 P C 0.225 177.530 177.300 0.009 0.000 1.304 24 P CA 0.144 63.249 63.100 0.009 0.000 0.859 24 P CB 0.192 31.898 31.700 0.009 0.000 1.310 25 I N 0.264 120.839 120.570 0.008 0.000 2.385 25 I HA 0.088 4.258 4.170 0.000 0.000 0.294 25 I C 0.377 176.499 176.117 0.008 0.000 0.988 25 I CA -0.851 60.454 61.300 0.008 0.000 1.265 25 I CB 1.924 39.929 38.000 0.008 0.000 1.388 25 I HN -0.336 nan 8.210 nan 0.000 0.480 26 V N 7.020 126.938 119.914 0.008 0.000 2.356 26 V HA 0.228 4.348 4.120 0.000 0.000 0.258 26 V C 1.123 177.222 176.094 0.009 0.000 1.065 26 V CA 0.112 62.417 62.300 0.007 0.000 0.935 26 V CB 0.248 32.074 31.823 0.006 0.000 1.061 26 V HN 1.013 nan 8.190 nan 0.000 0.484 27 A N 3.813 126.639 122.820 0.010 0.000 1.854 27 A HA -0.033 4.287 4.320 0.000 0.000 0.214 27 A C 1.069 178.661 177.584 0.013 0.000 1.192 27 A CA 1.138 53.182 52.037 0.012 0.000 0.611 27 A CB -0.042 18.966 19.000 0.014 0.000 0.832 27 A HN 0.688 nan 8.150 nan 0.000 0.442 28 D N -1.406 119.003 120.400 0.014 0.000 2.492 28 D HA 0.394 5.034 4.640 0.000 0.000 0.248 28 D C 0.246 176.552 176.300 0.010 0.000 1.101 28 D CA -0.379 53.630 54.000 0.015 0.000 0.840 28 D CB 1.334 42.147 40.800 0.021 0.000 1.209 28 D HN 0.125 nan 8.370 nan 0.000 0.524 29 K N 1.934 122.340 120.400 0.009 0.000 2.418 29 K HA 0.085 4.405 4.320 0.000 0.000 0.195 29 K C 0.550 177.149 176.600 -0.001 0.000 1.035 29 K CA 0.218 56.506 56.287 0.002 0.000 1.003 29 K CB 0.310 32.812 32.500 0.004 0.000 0.793 29 K HN 0.326 nan 8.250 nan 0.000 0.494 30 N N 0.996 119.700 118.700 0.007 0.000 2.639 30 N HA 0.050 4.790 4.740 0.000 0.000 0.265 30 N C -0.691 174.831 175.510 0.020 0.000 1.689 30 N CA -0.435 52.619 53.050 0.007 0.000 0.813 30 N CB 0.411 38.903 38.487 0.007 0.000 1.353 30 N HN 0.132 nan 8.380 nan 0.000 0.510 31 C N -0.080 119.233 119.300 0.022 0.000 2.470 31 C HA 0.896 5.356 4.460 0.000 0.000 0.350 31 C C 0.930 175.943 174.990 0.038 0.000 1.341 31 C CA -0.529 58.511 59.018 0.035 0.000 2.440 31 C CB 0.369 28.132 27.740 0.038 0.000 2.295 31 C HN 0.456 nan 8.230 nan 0.000 0.645 32 A N 1.016 123.864 122.820 0.047 0.000 2.287 32 A HA 0.587 4.907 4.320 0.000 0.000 0.317 32 A C 0.482 178.036 177.584 -0.050 0.000 1.220 32 A CA -0.636 51.427 52.037 0.043 0.000 0.835 32 A CB 0.362 19.424 19.000 0.103 0.000 1.180 32 A HN 0.948 nan 8.150 nan 0.000 0.500 33 K N 1.552 121.912 120.400 -0.066 0.000 2.358 33 K HA 0.186 4.506 4.320 0.000 0.000 0.197 33 K C -0.676 175.725 176.600 -0.332 0.000 1.025 33 K CA -0.027 56.174 56.287 -0.145 0.000 1.104 33 K CB 0.160 32.660 32.500 -0.001 0.000 0.855 33 K HN 0.442 nan 8.250 nan 0.000 0.531 34 L N 2.490 123.571 121.223 -0.237 0.000 2.255 34 L HA 0.190 4.530 4.340 0.000 0.000 0.289 34 L C -0.314 176.419 176.870 -0.229 0.000 1.046 34 L CA -0.227 54.569 54.840 -0.073 0.000 0.816 34 L CB 0.320 42.530 42.059 0.250 0.000 1.197 34 L HN 0.120 nan 8.230 nan 0.000 0.427 35 H N 3.234 122.357 119.070 0.088 0.000 2.492 35 H HA 0.425 4.981 4.556 0.000 0.000 0.345 35 H C -0.343 174.752 175.328 -0.388 0.000 1.136 35 H CA -0.742 55.232 56.048 -0.123 0.000 1.202 35 H CB 1.981 31.682 29.762 -0.102 0.000 1.524 35 H HN 0.419 nan 8.280 nan 0.000 0.506 36 R N 2.505 122.592 120.500 -0.688 0.000 2.265 36 R HA 0.248 4.588 4.340 0.000 0.000 0.319 36 R C 0.153 176.103 176.300 -0.583 0.000 1.006 36 R CA -0.306 55.059 56.100 -1.224 0.000 0.880 36 R CB 0.462 29.747 30.300 -1.690 0.000 1.077 36 R HN 0.583 nan 8.270 nan 0.000 0.454 37 I N 1.729 122.032 120.570 -0.444 0.000 2.867 37 I HA 0.006 4.176 4.170 0.000 0.000 0.265 37 I C 0.392 176.379 176.117 -0.216 0.000 1.162 37 I CA 0.548 61.701 61.300 -0.245 0.000 1.471 37 I CB 0.492 38.406 38.000 -0.144 0.000 1.123 37 I HN 0.694 nan 8.210 nan 0.000 0.440 38 S N -1.722 113.832 115.700 -0.244 0.000 2.615 38 S HA 0.409 4.879 4.470 0.000 0.000 0.269 38 S C -2.377 172.147 174.600 -0.126 0.000 1.161 38 S CA -1.088 57.029 58.200 -0.139 0.000 0.817 38 S CB 1.195 64.365 63.200 -0.049 0.000 1.131 38 S HN -0.288 nan 8.310 nan 0.000 0.467 39 P HA -0.108 nan 4.420 nan 0.000 0.217 39 P C 0.321 177.782 177.300 0.268 0.000 1.158 39 P CA 1.719 64.883 63.100 0.108 0.000 0.887 39 P CB -0.013 31.745 31.700 0.096 0.000 0.792 40 K N -1.513 119.007 120.400 0.199 0.000 2.514 40 K HA 0.301 4.621 4.320 0.000 0.000 0.207 40 K C -0.070 176.694 176.600 0.274 0.000 1.035 40 K CA -0.088 56.358 56.287 0.266 0.000 1.113 40 K CB 0.373 32.975 32.500 0.169 0.000 0.846 40 K HN 0.151 nan 8.250 nan 0.000 0.491 41 I N 1.103 121.808 120.570 0.224 0.000 2.521 41 I HA 0.274 4.444 4.170 0.000 0.000 0.277 41 I C -1.080 175.090 176.117 0.089 0.000 1.054 41 I CA -0.770 60.632 61.300 0.169 0.000 1.117 41 I CB 0.730 38.767 38.000 0.062 0.000 1.217 41 I HN -0.001 nan 8.210 nan 0.000 0.469 42 W N 5.448 126.764 121.300 0.028 0.000 2.485 42 W HA 0.729 5.389 4.660 0.000 0.000 0.364 42 W C -0.048 176.497 176.519 0.043 0.000 1.171 42 W CA -0.632 56.723 57.345 0.017 0.000 1.304 42 W CB 1.371 30.831 29.460 -0.000 0.000 1.335 42 W HN 0.433 nan 8.180 nan 0.000 0.643 43 C N 1.382 120.840 119.300 0.263 0.000 2.891 43 C HA 0.868 5.328 4.460 0.000 0.000 0.342 43 C C -0.749 174.375 174.990 0.223 0.000 1.126 43 C CA -0.700 58.439 59.018 0.202 0.000 1.322 43 C CB -0.035 27.783 27.740 0.130 0.000 1.763 43 C HN 0.901 nan 8.230 nan 0.000 0.491 44 A N 3.349 126.279 122.820 0.183 0.000 2.305 44 A HA 0.898 5.218 4.320 0.000 0.000 0.322 44 A C 0.233 177.924 177.584 0.180 0.000 1.187 44 A CA 0.287 52.418 52.037 0.155 0.000 0.825 44 A CB 0.840 19.909 19.000 0.116 0.000 1.164 44 A HN 2.010 nan 8.150 nan 0.000 0.498 45 G N -0.060 108.871 108.800 0.218 0.000 2.482 45 G HA2 0.777 4.737 3.960 0.000 0.000 0.317 45 G HA3 0.777 4.737 3.960 0.000 0.000 0.317 45 G C -0.580 174.416 174.900 0.160 0.000 1.241 45 G CA 0.069 45.292 45.100 0.205 0.000 0.967 45 G HN 1.549 nan 8.290 nan 0.000 0.482 46 A N -0.142 122.769 122.820 0.152 0.000 2.556 46 A HA 1.067 5.387 4.320 0.000 0.000 0.294 46 A C 0.449 178.163 177.584 0.216 0.000 1.091 46 A CA 0.345 52.463 52.037 0.136 0.000 0.704 46 A CB 1.439 20.488 19.000 0.082 0.000 1.300 46 A HN 2.641 nan 8.150 nan 0.000 0.406 47 G N -0.588 108.311 108.800 0.166 0.000 2.443 47 G HA2 0.130 4.090 3.960 0.000 0.000 0.209 47 G HA3 0.130 4.090 3.960 0.000 0.000 0.209 47 G C -0.077 174.900 174.900 0.129 0.000 1.176 47 G CA -0.108 45.132 45.100 0.234 0.000 1.074 47 G HN 1.520 nan 8.290 nan 0.000 0.577 48 T N 2.261 116.880 114.554 0.109 0.000 2.775 48 T HA 0.479 4.829 4.350 0.000 0.000 0.281 48 T C 1.785 176.506 174.700 0.036 0.000 0.908 48 T CA 1.137 63.269 62.100 0.054 0.000 1.123 48 T CB 0.829 69.715 68.868 0.030 0.000 0.879 48 T HN 1.658 nan 8.240 nan 0.000 0.547 49 A N 4.114 126.960 122.820 0.043 0.000 1.915 49 A HA -0.167 4.153 4.320 0.000 0.000 0.220 49 A C 2.576 180.168 177.584 0.012 0.000 1.198 49 A CA 2.140 54.205 52.037 0.046 0.000 0.647 49 A CB -1.059 17.973 19.000 0.053 0.000 0.825 49 A HN 0.895 nan 8.150 nan 0.000 0.456 50 A N -0.543 122.276 122.820 -0.002 0.000 1.908 50 A HA -0.197 4.123 4.320 0.000 0.000 0.218 50 A C 1.802 179.350 177.584 -0.059 0.000 1.181 50 A CA 1.998 54.020 52.037 -0.026 0.000 0.627 50 A CB -0.587 18.400 19.000 -0.022 0.000 0.818 50 A HN 0.495 nan 8.150 nan 0.000 0.445 51 D N -0.505 119.862 120.400 -0.056 0.000 2.117 51 D HA -0.108 4.532 4.640 0.000 0.000 0.198 51 D C 2.361 178.589 176.300 -0.119 0.000 0.982 51 D CA 2.083 56.032 54.000 -0.085 0.000 0.828 51 D CB -0.619 40.139 40.800 -0.071 0.000 0.967 51 D HN 0.624 nan 8.370 nan 0.000 0.464 52 T N -1.341 113.150 114.554 -0.105 0.000 2.915 52 T HA -0.130 4.220 4.350 0.000 0.000 0.269 52 T C 1.823 176.289 174.700 -0.391 0.000 1.071 52 T CA 1.215 63.212 62.100 -0.172 0.000 1.132 52 T CB 0.071 68.909 68.868 -0.050 0.000 0.878 52 T HN -0.065 nan 8.240 nan 0.000 0.479 53 E N 2.072 122.083 120.200 -0.315 0.000 2.033 53 E HA 0.203 4.553 4.350 0.000 0.000 0.189 53 E C 2.417 178.865 176.600 -0.253 0.000 0.979 53 E CA 1.306 57.497 56.400 -0.349 0.000 0.802 53 E CB -0.940 28.679 29.700 -0.135 0.000 0.763 53 E HN 0.520 nan 8.360 nan 0.000 0.449 54 A N 0.468 123.182 122.820 -0.177 0.000 1.865 54 A HA -0.177 4.143 4.320 0.000 0.000 0.217 54 A C 2.567 180.036 177.584 -0.192 0.000 1.191 54 A CA 1.910 53.854 52.037 -0.155 0.000 0.623 54 A CB -1.192 17.734 19.000 -0.124 0.000 0.826 54 A HN 0.252 nan 8.150 nan 0.000 0.444 55 V N -0.683 119.107 119.914 -0.207 0.000 2.515 55 V HA -0.174 3.946 4.120 0.000 0.000 0.250 55 V C 2.634 178.584 176.094 -0.240 0.000 1.058 55 V CA 2.686 64.840 62.300 -0.243 0.000 1.064 55 V CB -0.654 31.058 31.823 -0.187 0.000 0.675 55 V HN 0.646 nan 8.190 nan 0.000 0.461 56 T N -0.617 113.788 114.554 -0.249 0.000 2.788 56 T HA -0.197 4.153 4.350 0.000 0.000 0.268 56 T C 1.773 176.351 174.700 -0.203 0.000 1.044 56 T CA 1.863 63.820 62.100 -0.239 0.000 1.139 56 T CB -0.073 68.581 68.868 -0.357 0.000 0.867 56 T HN 0.633 nan 8.240 nan 0.000 0.454 57 Q N -0.193 119.489 119.800 -0.196 0.000 2.212 57 Q HA 0.104 4.444 4.340 0.000 0.000 0.199 57 Q C 2.238 178.148 176.000 -0.150 0.000 0.950 57 Q CA 0.540 56.249 55.803 -0.157 0.000 0.863 57 Q CB -0.178 28.481 28.738 -0.132 0.000 0.944 57 Q HN 0.323 nan 8.270 nan 0.000 0.465 58 L N 0.825 121.941 121.223 -0.179 0.000 1.989 58 L HA -0.191 4.149 4.340 0.000 0.000 0.211 58 L C 1.888 178.651 176.870 -0.178 0.000 1.071 58 L CA 1.737 56.465 54.840 -0.187 0.000 0.749 58 L CB -0.406 41.489 42.059 -0.273 0.000 0.890 58 L HN 0.106 nan 8.230 nan 0.000 0.431 59 I N 0.275 120.723 120.570 -0.203 0.000 2.315 59 I HA -0.106 4.064 4.170 0.000 0.000 0.248 59 I C 2.554 178.594 176.117 -0.129 0.000 1.117 59 I CA 1.371 62.571 61.300 -0.166 0.000 1.404 59 I CB -1.532 36.368 38.000 -0.167 0.000 1.071 59 I HN 0.342 nan 8.210 nan 0.000 0.419 60 G N -0.853 107.866 108.800 -0.135 0.000 2.469 60 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 60 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 60 G C 1.851 176.695 174.900 -0.093 0.000 1.150 60 G CA 1.247 46.273 45.100 -0.122 0.000 0.763 60 G HN 0.440 nan 8.290 nan 0.000 0.561 61 S N 0.800 116.446 115.700 -0.090 0.000 2.356 61 S HA -0.157 4.313 4.470 0.000 0.000 0.223 61 S C 2.323 176.896 174.600 -0.044 0.000 1.032 61 S CA 1.713 59.875 58.200 -0.064 0.000 1.005 61 S CB -0.412 62.749 63.200 -0.065 0.000 0.867 61 S HN 0.404 nan 8.310 nan 0.000 0.449 62 N N 1.324 119.991 118.700 -0.056 0.000 2.244 62 N HA 0.010 4.750 4.740 0.000 0.000 0.183 62 N C 1.751 177.254 175.510 -0.010 0.000 1.016 62 N CA 1.027 54.055 53.050 -0.036 0.000 0.866 62 N CB -0.396 38.055 38.487 -0.061 0.000 0.980 62 N HN 0.411 nan 8.380 nan 0.000 0.430 63 I N 1.473 122.022 120.570 -0.035 0.000 2.315 63 I HA -0.177 3.993 4.170 0.000 0.000 0.248 63 I C 2.374 178.519 176.117 0.047 0.000 1.117 63 I CA 0.869 62.163 61.300 -0.011 0.000 1.404 63 I CB -0.662 37.309 38.000 -0.049 0.000 1.071 63 I HN 0.270 nan 8.210 nan 0.000 0.419 64 E N 1.370 121.578 120.200 0.013 0.000 2.031 64 E HA -0.218 4.132 4.350 0.000 0.000 0.193 64 E C 2.454 179.083 176.600 0.048 0.000 0.994 64 E CA 1.241 57.653 56.400 0.020 0.000 0.800 64 E CB -0.063 29.633 29.700 -0.007 0.000 0.752 64 E HN 0.378 nan 8.360 nan 0.000 0.447 65 L N 0.636 121.887 121.223 0.047 0.000 2.013 65 L HA -0.255 4.085 4.340 0.000 0.000 0.212 65 L C 2.955 179.889 176.870 0.106 0.000 1.073 65 L CA 1.714 56.593 54.840 0.066 0.000 0.753 65 L CB -0.926 41.162 42.059 0.049 0.000 0.890 65 L HN 0.428 nan 8.230 nan 0.000 0.432 66 H N -0.470 118.605 119.070 0.008 0.000 2.319 66 H HA -0.203 4.353 4.556 0.000 0.000 0.299 66 H C 2.489 177.855 175.328 0.063 0.000 1.092 66 H CA 1.974 58.027 56.048 0.008 0.000 1.302 66 H CB 0.202 29.942 29.762 -0.037 0.000 1.373 66 H HN 0.291 nan 8.280 nan 0.000 0.497 67 S N -0.068 115.710 115.700 0.129 0.000 2.353 67 S HA -0.134 4.336 4.470 0.000 0.000 0.222 67 S C 2.293 176.908 174.600 0.024 0.000 1.035 67 S CA 1.280 59.523 58.200 0.072 0.000 1.025 67 S CB -0.314 62.932 63.200 0.077 0.000 0.902 67 S HN 0.280 nan 8.310 nan 0.000 0.440 68 L N 0.514 121.761 121.223 0.040 0.000 2.083 68 L HA 0.007 4.347 4.340 0.000 0.000 0.209 68 L C 2.216 179.100 176.870 0.023 0.000 1.083 68 L CA 1.791 56.647 54.840 0.027 0.000 0.752 68 L CB -1.598 40.481 42.059 0.033 0.000 0.899 68 L HN 0.526 nan 8.230 nan 0.000 0.433 69 Y N 0.500 120.742 120.300 -0.097 0.000 2.242 69 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 69 Y C 2.545 178.354 175.900 -0.151 0.000 1.137 69 Y CA 1.885 59.914 58.100 -0.118 0.000 1.181 69 Y CB -0.196 38.184 38.460 -0.133 0.000 0.989 69 Y HN 0.348 nan 8.280 nan 0.000 0.527 70 T N -3.934 110.643 114.554 0.038 0.000 3.086 70 T HA 0.129 4.479 4.350 0.000 0.000 0.250 70 T C 0.811 175.490 174.700 -0.035 0.000 1.074 70 T CA 0.472 62.557 62.100 -0.025 0.000 0.988 70 T CB -0.503 68.266 68.868 -0.163 0.000 0.988 70 T HN 0.213 nan 8.240 nan 0.000 0.530 71 S N 0.988 116.668 115.700 -0.033 0.000 3.614 71 S HA -0.158 4.312 4.470 0.000 0.000 0.360 71 S C 0.037 174.636 174.600 -0.001 0.000 1.023 71 S CA 0.452 58.639 58.200 -0.020 0.000 1.114 71 S CB -1.423 61.758 63.200 -0.032 0.000 0.907 71 S HN 0.777 nan 8.310 nan 0.000 0.470 72 R N 0.256 120.762 120.500 0.010 0.000 2.725 72 R HA 0.361 4.701 4.340 0.000 0.000 0.277 72 R C -0.652 175.680 176.300 0.052 0.000 0.987 72 R CA -1.027 55.093 56.100 0.032 0.000 0.901 72 R CB 0.933 31.258 30.300 0.042 0.000 1.207 72 R HN 0.101 nan 8.270 nan 0.000 0.463 73 E N 2.529 122.762 120.200 0.054 0.000 2.414 73 E HA 0.067 4.417 4.350 0.000 0.000 0.263 73 E C -2.147 174.499 176.600 0.075 0.000 1.000 73 E CA -1.413 55.023 56.400 0.061 0.000 0.914 73 E CB 0.273 30.009 29.700 0.060 0.000 0.948 73 E HN 0.231 nan 8.360 nan 0.000 0.444 74 P HA 0.069 nan 4.420 nan 0.000 0.269 74 P C -0.323 177.006 177.300 0.049 0.000 1.209 74 P CA 0.325 63.466 63.100 0.069 0.000 0.776 74 P CB 0.609 32.335 31.700 0.044 0.000 0.876 75 R N 1.523 122.036 120.500 0.021 0.000 2.589 75 R HA 0.287 4.627 4.340 0.000 0.000 0.293 75 R C 1.031 177.303 176.300 -0.047 0.000 0.963 75 R CA -0.865 55.227 56.100 -0.013 0.000 0.905 75 R CB 1.207 31.490 30.300 -0.029 0.000 1.144 75 R HN 0.172 nan 8.270 nan 0.000 0.459 76 V N 2.210 122.085 119.914 -0.066 0.000 2.343 76 V HA -0.229 3.891 4.120 0.000 0.000 0.247 76 V C 2.327 178.402 176.094 -0.032 0.000 1.051 76 V CA 2.101 64.400 62.300 -0.003 0.000 1.036 76 V CB -0.513 31.350 31.823 0.068 0.000 0.654 76 V HN 0.772 nan 8.190 nan 0.000 0.451 77 V N -2.068 117.771 119.914 -0.126 0.000 2.568 77 V HA -0.224 3.896 4.120 0.000 0.000 0.253 77 V C 2.213 178.194 176.094 -0.187 0.000 1.072 77 V CA 2.281 64.465 62.300 -0.194 0.000 1.084 77 V CB -1.129 30.594 31.823 -0.167 0.000 0.676 77 V HN 0.473 nan 8.190 nan 0.000 0.469 78 S N 0.935 116.545 115.700 -0.150 0.000 2.357 78 S HA 0.088 4.558 4.470 0.000 0.000 0.221 78 S C 2.324 176.828 174.600 -0.160 0.000 1.031 78 S CA 1.366 59.460 58.200 -0.176 0.000 0.982 78 S CB -0.552 62.519 63.200 -0.214 0.000 0.853 78 S HN 0.861 nan 8.310 nan 0.000 0.458 79 A N 1.304 124.052 122.820 -0.119 0.000 1.940 79 A HA -0.097 4.223 4.320 0.000 0.000 0.219 79 A C 2.125 179.646 177.584 -0.104 0.000 1.176 79 A CA 1.418 53.397 52.037 -0.097 0.000 0.631 79 A CB -0.717 18.252 19.000 -0.051 0.000 0.814 79 A HN 0.415 nan 8.150 nan 0.000 0.446 80 L N -0.904 120.239 121.223 -0.132 0.000 2.027 80 L HA -0.154 4.186 4.340 0.000 0.000 0.206 80 L C 2.547 179.309 176.870 -0.182 0.000 1.074 80 L CA 2.524 57.249 54.840 -0.191 0.000 0.745 80 L CB -0.484 41.326 42.059 -0.415 0.000 0.898 80 L HN 0.475 nan 8.230 nan 0.000 0.433 81 Q N -1.189 118.499 119.800 -0.186 0.000 2.123 81 Q HA -0.147 4.193 4.340 0.000 0.000 0.199 81 Q C 2.114 178.052 176.000 -0.103 0.000 0.966 81 Q CA 1.817 57.529 55.803 -0.152 0.000 0.845 81 Q CB -0.098 28.547 28.738 -0.155 0.000 0.907 81 Q HN 0.521 nan 8.270 nan 0.000 0.439 82 M N -0.786 118.751 119.600 -0.106 0.000 2.132 82 M HA -0.138 4.342 4.480 0.000 0.000 0.263 82 M C 1.919 178.201 176.300 -0.031 0.000 1.065 82 M CA 1.194 56.448 55.300 -0.075 0.000 1.122 82 M CB -0.241 32.293 32.600 -0.110 0.000 1.365 82 M HN 0.229 nan 8.290 nan 0.000 0.411 83 L N 0.624 121.816 121.223 -0.053 0.000 1.994 83 L HA -0.247 4.093 4.340 0.000 0.000 0.208 83 L C 2.636 179.529 176.870 0.039 0.000 1.071 83 L CA 1.765 56.591 54.840 -0.023 0.000 0.745 83 L CB -0.725 41.303 42.059 -0.051 0.000 0.892 83 L HN 0.335 nan 8.230 nan 0.000 0.431 84 K N -0.131 120.271 120.400 0.003 0.000 2.097 84 K HA -0.231 4.089 4.320 0.000 0.000 0.206 84 K C 1.933 178.586 176.600 0.088 0.000 1.049 84 K CA 1.565 57.870 56.287 0.030 0.000 0.933 84 K CB -0.350 32.132 32.500 -0.030 0.000 0.717 84 K HN 0.307 nan 8.250 nan 0.000 0.442 85 Q N -0.484 119.353 119.800 0.062 0.000 2.224 85 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 85 Q C 1.911 178.018 176.000 0.178 0.000 0.970 85 Q CA 1.582 57.444 55.803 0.097 0.000 0.865 85 Q CB -0.147 28.612 28.738 0.035 0.000 0.922 85 Q HN 0.592 nan 8.270 nan 0.000 0.445 86 H N 0.392 119.513 119.070 0.085 0.000 2.317 86 H HA 0.002 4.558 4.556 0.000 0.000 0.304 86 H C 1.778 177.220 175.328 0.190 0.000 1.067 86 H CA 1.289 57.415 56.048 0.129 0.000 1.352 86 H CB -0.016 29.772 29.762 0.043 0.000 1.398 86 H HN 0.087 nan 8.280 nan 0.000 0.510 87 L N -0.761 120.564 121.223 0.170 0.000 2.079 87 L HA -0.168 4.172 4.340 0.000 0.000 0.210 87 L C 2.181 179.100 176.870 0.082 0.000 1.081 87 L CA 1.321 56.206 54.840 0.076 0.000 0.752 87 L CB -0.514 41.568 42.059 0.039 0.000 0.896 87 L HN 0.293 nan 8.230 nan 0.000 0.433 88 F N 1.017 120.967 119.950 -0.000 0.000 2.186 88 F HA -0.200 4.327 4.527 0.000 0.000 0.299 88 F C 2.593 178.369 175.800 -0.040 0.000 1.090 88 F CA 1.529 59.523 58.000 -0.010 0.000 1.307 88 F CB -0.121 38.871 39.000 -0.013 0.000 1.019 88 F HN -0.113 nan 8.300 nan 0.000 0.489 89 K N -0.805 119.609 120.400 0.022 0.000 2.147 89 K HA -0.214 4.106 4.320 0.000 0.000 0.205 89 K C 0.890 177.260 176.600 -0.384 0.000 1.049 89 K CA 1.482 57.669 56.287 -0.167 0.000 0.936 89 K CB -0.384 32.026 32.500 -0.150 0.000 0.722 89 K HN 0.374 nan 8.250 nan 0.000 0.446 90 Y N 2.070 122.220 120.300 -0.250 0.000 2.645 90 Y HA 0.098 4.648 4.550 0.000 0.000 0.307 90 Y C 0.104 175.845 175.900 -0.265 0.000 1.151 90 Y CA -0.637 57.342 58.100 -0.201 0.000 1.291 90 Y CB 0.020 38.360 38.460 -0.199 0.000 1.135 90 Y HN 0.075 nan 8.280 nan 0.000 0.523 94 H N 0.714 119.703 119.070 -0.135 0.000 2.563 94 H HA 0.216 4.772 4.556 0.000 0.000 0.272 94 H C 0.787 176.063 175.328 -0.088 0.000 1.005 94 H CA 0.381 56.387 56.048 -0.069 0.000 1.171 94 H CB 0.524 30.289 29.762 0.005 0.000 1.351 94 H HN 0.264 nan 8.280 nan 0.000 0.602 95 I N 1.532 122.069 120.570 -0.055 0.000 2.361 95 I HA 0.125 4.295 4.170 0.000 0.000 0.282 95 I C 0.878 176.904 176.117 -0.150 0.000 1.075 95 I CA -0.377 60.855 61.300 -0.114 0.000 1.205 95 I CB 1.029 38.925 38.000 -0.174 0.000 1.406 95 I HN 0.019 nan 8.210 nan 0.000 0.481 96 G N 5.742 114.487 108.800 -0.090 0.000 2.819 96 G HA2 0.285 4.246 3.960 0.000 0.000 0.272 96 G HA3 0.285 4.246 3.960 0.000 0.000 0.272 96 G C 0.397 175.227 174.900 -0.116 0.000 0.701 96 G CA -0.136 44.921 45.100 -0.072 0.000 2.095 96 G HN 0.701 nan 8.290 nan 0.000 0.577 97 A N 1.617 124.240 122.820 -0.328 0.000 2.318 97 A HA 0.776 5.096 4.320 0.000 0.000 0.324 97 A C -1.317 175.939 177.584 -0.548 0.000 1.170 97 A CA -0.708 51.170 52.037 -0.265 0.000 0.810 97 A CB 1.132 20.025 19.000 -0.178 0.000 1.198 97 A HN 0.457 nan 8.150 nan 0.000 0.484 98 Y N 2.249 122.519 120.300 -0.051 0.000 2.326 98 Y HA 0.572 5.122 4.550 0.000 0.000 0.329 98 Y C -0.319 175.539 175.900 -0.071 0.000 0.973 98 Y CA -0.435 57.602 58.100 -0.105 0.000 1.162 98 Y CB 1.718 40.107 38.460 -0.118 0.000 1.147 98 Y HN 0.561 nan 8.280 nan 0.000 0.456 99 L N 4.285 125.516 121.223 0.013 0.000 2.354 99 L HA 0.634 4.974 4.340 0.000 0.000 0.264 99 L C -0.960 175.942 176.870 0.054 0.000 1.008 99 L CA -1.149 53.719 54.840 0.047 0.000 0.819 99 L CB 2.357 44.435 42.059 0.033 0.000 1.339 99 L HN 0.419 nan 8.230 nan 0.000 0.420 100 I N 3.080 123.701 120.570 0.085 0.000 2.359 100 I HA 0.296 4.466 4.170 0.000 0.000 0.284 100 I C -0.300 175.890 176.117 0.122 0.000 1.018 100 I CA -0.389 60.968 61.300 0.095 0.000 1.173 100 I CB 1.711 39.764 38.000 0.088 0.000 1.326 100 I HN 0.239 nan 8.210 nan 0.000 0.462 101 V N 7.031 127.033 119.914 0.148 0.000 2.398 101 V HA 0.912 5.032 4.120 0.000 0.000 0.286 101 V C -0.119 176.080 176.094 0.175 0.000 1.026 101 V CA -0.070 62.330 62.300 0.167 0.000 0.868 101 V CB 1.430 33.352 31.823 0.166 0.000 0.982 101 V HN 0.866 nan 8.190 nan 0.000 0.443 102 A N 4.546 127.461 122.820 0.158 0.000 2.569 102 A HA 1.090 5.410 4.320 0.000 0.000 0.290 102 A C -0.053 177.628 177.584 0.162 0.000 1.136 102 A CA -0.169 51.940 52.037 0.119 0.000 0.710 102 A CB 1.901 20.953 19.000 0.087 0.000 1.303 102 A HN 2.173 nan 8.150 nan 0.000 0.413 103 G N -1.718 107.166 108.800 0.140 0.000 2.320 103 G HA2 0.627 4.587 3.960 0.000 0.000 0.297 103 G HA3 0.627 4.587 3.960 0.000 0.000 0.297 103 G C -1.169 173.827 174.900 0.160 0.000 1.344 103 G CA 0.272 45.473 45.100 0.168 0.000 0.851 103 G HN 2.112 nan 8.290 nan 0.000 0.567 104 V N -1.684 118.318 119.914 0.147 0.000 2.769 104 V HA 0.972 5.092 4.120 0.000 0.000 0.312 104 V C 0.025 176.206 176.094 0.144 0.000 1.061 104 V CA 0.361 62.736 62.300 0.126 0.000 0.931 104 V CB 1.734 33.590 31.823 0.055 0.000 1.010 104 V HN 1.309 nan 8.190 nan 0.000 0.433 105 D N 0.886 121.380 120.400 0.158 0.000 2.326 105 D HA 0.040 4.680 4.640 0.000 0.000 0.095 105 D C 1.372 177.741 176.300 0.116 0.000 1.442 105 D CA 1.346 55.423 54.000 0.128 0.000 1.342 105 D CB -0.628 40.243 40.800 0.119 0.000 2.455 105 D HN 1.302 nan 8.370 nan 0.000 0.200 106 T N -1.704 112.933 114.554 0.139 0.000 7.416 106 T HA 0.048 4.398 4.350 0.000 0.000 0.282 106 T C 1.234 176.019 174.700 0.142 0.000 1.069 106 T CA 2.521 64.716 62.100 0.158 0.000 2.306 106 T CB -1.843 67.145 68.868 0.200 0.000 2.707 106 T HN 1.761 nan 8.240 nan 0.000 1.230 107 G N -0.218 108.639 108.800 0.096 0.000 2.318 107 G HA2 0.368 4.328 3.960 0.000 0.000 0.367 107 G HA3 0.368 4.328 3.960 0.000 0.000 0.367 107 G C -0.457 174.307 174.900 -0.227 0.000 1.260 107 G CA 0.004 45.052 45.100 -0.087 0.000 1.055 107 G HN 1.772 nan 8.290 nan 0.000 0.484 108 S N -0.104 115.345 115.700 -0.419 0.000 2.509 108 S HA 0.842 5.312 4.470 0.000 0.000 0.297 108 S C -0.462 173.713 174.600 -0.708 0.000 1.118 108 S CA -0.530 57.439 58.200 -0.386 0.000 1.074 108 S CB 1.544 64.571 63.200 -0.288 0.000 1.038 108 S HN 0.922 nan 8.310 nan 0.000 0.498 109 H N 1.143 120.113 119.070 -0.168 0.000 2.821 109 H HA 0.656 5.212 4.556 0.000 0.000 0.373 109 H C -1.518 173.537 175.328 -0.455 0.000 1.165 109 H CA -0.845 54.981 56.048 -0.370 0.000 1.154 109 H CB 1.878 31.428 29.762 -0.353 0.000 1.765 109 H HN 0.541 nan 8.280 nan 0.000 0.549 110 L N 2.672 123.512 121.223 -0.638 0.000 2.482 110 L HA 0.446 4.786 4.340 0.000 0.000 0.269 110 L C -1.935 174.573 176.870 -0.603 0.000 0.967 110 L CA -0.320 54.252 54.840 -0.447 0.000 0.851 110 L CB 0.711 42.631 42.059 -0.231 0.000 1.242 110 L HN 0.390 nan 8.230 nan 0.000 0.404 111 F N 1.368 121.327 119.950 0.016 0.000 2.675 111 F HA 0.857 5.384 4.527 0.000 0.000 0.324 111 F C 0.076 175.884 175.800 0.012 0.000 1.106 111 F CA -0.568 57.432 58.000 0.000 0.000 0.970 111 F CB 2.283 41.285 39.000 0.002 0.000 1.385 111 F HN 0.432 nan 8.300 nan 0.000 0.489 112 S N 0.479 116.331 115.700 0.253 0.000 2.540 112 S HA 0.885 5.355 4.470 0.000 0.000 0.275 112 S C -1.374 173.315 174.600 0.149 0.000 1.123 112 S CA -0.645 57.643 58.200 0.147 0.000 0.907 112 S CB 1.522 64.791 63.200 0.115 0.000 1.081 112 S HN 0.513 nan 8.310 nan 0.000 0.476 113 I N 2.906 123.519 120.570 0.070 0.000 2.545 113 I HA 0.471 4.641 4.170 0.000 0.000 0.292 113 I C -0.162 175.946 176.117 -0.014 0.000 1.040 113 I CA -0.710 60.636 61.300 0.077 0.000 1.068 113 I CB 1.962 39.972 38.000 0.016 0.000 1.251 113 I HN 0.671 nan 8.210 nan 0.000 0.424 114 H N 3.293 122.372 119.070 0.015 0.000 2.533 114 H HA 0.345 4.901 4.556 0.000 0.000 0.343 114 H C 0.759 175.949 175.328 -0.230 0.000 1.160 114 H CA -0.484 55.552 56.048 -0.020 0.000 1.218 114 H CB 2.182 32.035 29.762 0.152 0.000 1.566 114 H HN 0.812 nan 8.280 nan 0.000 0.522 115 A N 1.875 124.344 122.820 -0.584 0.000 1.971 115 A HA -0.262 4.058 4.320 0.000 0.000 0.222 115 A C 1.660 179.079 177.584 -0.276 0.000 1.182 115 A CA 1.702 53.400 52.037 -0.566 0.000 0.649 115 A CB -0.665 17.866 19.000 -0.781 0.000 0.818 115 A HN 0.729 nan 8.150 nan 0.000 0.458 116 H N -2.010 117.033 119.070 -0.045 0.000 2.547 116 H HA 0.160 4.716 4.556 0.000 0.000 0.272 116 H C 1.825 177.222 175.328 0.115 0.000 0.989 116 H CA 1.233 57.281 56.048 -0.000 0.000 1.214 116 H CB 0.271 30.047 29.762 0.024 0.000 1.389 116 H HN 0.683 nan 8.280 nan 0.000 0.577 117 G N 0.419 109.346 108.800 0.213 0.000 2.336 117 G HA2 -0.264 3.696 3.960 0.000 0.000 0.194 117 G HA3 -0.264 3.696 3.960 0.000 0.000 0.194 117 G C 0.524 175.502 174.900 0.130 0.000 0.999 117 G CA 0.221 45.451 45.100 0.215 0.000 0.669 117 G HN 0.498 nan 8.290 nan 0.000 0.482 118 S N 0.838 116.616 115.700 0.130 0.000 2.572 118 S HA 0.612 5.082 4.470 0.000 0.000 0.279 118 S C 0.268 174.917 174.600 0.081 0.000 1.341 118 S CA 0.966 59.196 58.200 0.050 0.000 1.043 118 S CB 1.528 64.724 63.200 -0.007 0.000 0.887 118 S HN 1.604 nan 8.310 nan 0.000 0.516 119 T N -0.617 113.952 114.554 0.025 0.000 2.907 119 T HA 0.678 5.028 4.350 0.000 0.000 0.292 119 T C -1.500 173.228 174.700 0.047 0.000 1.043 119 T CA -0.936 61.192 62.100 0.046 0.000 1.003 119 T CB 1.720 70.548 68.868 -0.067 0.000 1.084 119 T HN 0.643 nan 8.240 nan 0.000 0.483 120 D N 0.290 120.757 120.400 0.111 0.000 2.601 120 D HA 0.577 5.217 4.640 0.000 0.000 0.230 120 D C -1.207 175.200 176.300 0.179 0.000 1.106 120 D CA -0.413 53.645 54.000 0.098 0.000 0.873 120 D CB 2.845 43.696 40.800 0.084 0.000 1.515 120 D HN 0.533 nan 8.370 nan 0.000 0.468 121 V N -0.063 119.920 119.914 0.116 0.000 2.735 121 V HA 0.927 5.047 4.120 0.000 0.000 0.310 121 V C -0.403 175.606 176.094 -0.142 0.000 1.061 121 V CA 0.023 62.382 62.300 0.097 0.000 0.913 121 V CB 1.516 33.452 31.823 0.189 0.000 1.005 121 V HN 0.748 nan 8.190 nan 0.000 0.428 122 G N 3.865 112.491 108.800 -0.291 0.000 2.495 122 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 122 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 122 G C -1.066 173.525 174.900 -0.514 0.000 1.397 122 G CA -0.141 44.692 45.100 -0.446 0.000 0.790 122 G HN 0.663 nan 8.290 nan 0.000 0.486 123 Y N -0.548 119.608 120.300 -0.240 0.000 2.510 123 Y HA 0.309 4.859 4.550 0.000 0.000 0.273 123 Y C 0.393 176.282 175.900 -0.019 0.000 1.119 123 Y CA 0.385 58.432 58.100 -0.088 0.000 1.286 123 Y CB 0.485 38.917 38.460 -0.046 0.000 1.061 123 Y HN 0.522 nan 8.280 nan 0.000 0.542 124 Y N -1.562 118.600 120.300 -0.230 0.000 2.390 124 Y HA 0.703 5.253 4.550 0.000 0.000 0.324 124 Y C -1.850 173.989 175.900 -0.101 0.000 1.151 124 Y CA -2.464 55.543 58.100 -0.155 0.000 1.053 124 Y CB 0.290 38.594 38.460 -0.260 0.000 1.277 124 Y HN -0.196 nan 8.280 nan 0.000 0.432 125 L N 3.331 124.558 121.223 0.007 0.000 2.359 125 L HA 0.958 5.298 4.340 0.000 0.000 0.256 125 L C -0.615 176.287 176.870 0.053 0.000 1.026 125 L CA -1.152 53.673 54.840 -0.025 0.000 0.828 125 L CB 2.749 44.793 42.059 -0.026 0.000 1.406 125 L HN 0.865 nan 8.230 nan 0.000 0.413 126 S N 0.723 116.449 115.700 0.043 0.000 2.535 126 S HA 0.831 5.301 4.470 0.000 0.000 0.272 126 S C -1.385 173.235 174.600 0.033 0.000 1.149 126 S CA -0.780 57.452 58.200 0.053 0.000 0.888 126 S CB 1.630 64.870 63.200 0.068 0.000 1.110 126 S HN 0.543 nan 8.310 nan 0.000 0.463 127 L N 1.363 122.600 121.223 0.022 0.000 2.359 127 L HA 0.931 5.271 4.340 0.000 0.000 0.256 127 L C 0.539 177.399 176.870 -0.016 0.000 1.026 127 L CA -0.172 54.664 54.840 -0.007 0.000 0.828 127 L CB 2.040 44.091 42.059 -0.014 0.000 1.406 127 L HN 1.418 nan 8.230 nan 0.000 0.413 128 G N 0.183 108.946 108.800 -0.062 0.000 2.525 128 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 128 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 128 G C 0.337 175.204 174.900 -0.055 0.000 1.290 128 G CA -0.069 44.995 45.100 -0.059 0.000 0.915 128 G HN 0.842 nan 8.290 nan 0.000 0.548 129 S N -1.122 114.552 115.700 -0.043 0.000 2.453 129 S HA 0.174 4.644 4.470 0.000 0.000 0.231 129 S C 2.295 176.888 174.600 -0.012 0.000 1.005 129 S CA 1.801 59.983 58.200 -0.030 0.000 0.949 129 S CB 0.017 63.202 63.200 -0.024 0.000 0.774 129 S HN 2.090 nan 8.310 nan 0.000 0.510 130 G N 0.914 109.709 108.800 -0.008 0.000 2.920 130 G HA2 0.029 3.989 3.960 0.000 0.000 0.208 130 G HA3 0.029 3.989 3.960 0.000 0.000 0.208 130 G C 1.225 176.134 174.900 0.015 0.000 1.159 130 G CA 0.470 45.572 45.100 0.004 0.000 0.784 130 G HN 0.516 nan 8.290 nan 0.000 0.535 131 S N 0.284 115.989 115.700 0.009 0.000 2.406 131 S HA -0.239 4.231 4.470 0.000 0.000 0.242 131 S C 2.347 176.967 174.600 0.034 0.000 1.079 131 S CA 1.735 59.947 58.200 0.019 0.000 1.133 131 S CB -0.219 62.983 63.200 0.005 0.000 1.005 131 S HN 0.204 nan 8.310 nan 0.000 0.443 132 L N 1.297 122.537 121.223 0.029 0.000 2.093 132 L HA 0.097 4.437 4.340 0.000 0.000 0.208 132 L C 2.743 179.641 176.870 0.046 0.000 1.085 132 L CA 1.717 56.579 54.840 0.037 0.000 0.755 132 L CB -1.132 40.945 42.059 0.029 0.000 0.904 132 L HN 0.417 nan 8.230 nan 0.000 0.435 133 A N -0.674 122.174 122.820 0.046 0.000 1.902 133 A HA -0.122 4.198 4.320 0.000 0.000 0.217 133 A C 2.492 180.117 177.584 0.070 0.000 1.181 133 A CA 1.729 53.801 52.037 0.058 0.000 0.623 133 A CB -0.883 18.152 19.000 0.058 0.000 0.818 133 A HN 0.373 nan 8.150 nan 0.000 0.443 134 A N -1.089 121.771 122.820 0.066 0.000 1.873 134 A HA -0.080 4.240 4.320 0.000 0.000 0.215 134 A C 2.162 179.806 177.584 0.100 0.000 1.186 134 A CA 2.194 54.281 52.037 0.083 0.000 0.616 134 A CB -0.516 18.529 19.000 0.075 0.000 0.823 134 A HN 0.517 nan 8.150 nan 0.000 0.442 135 M N 0.510 120.166 119.600 0.094 0.000 2.149 135 M HA -0.079 4.401 4.480 0.000 0.000 0.261 135 M C 2.088 178.449 176.300 0.103 0.000 1.064 135 M CA 1.517 56.887 55.300 0.117 0.000 1.102 135 M CB -0.804 31.852 32.600 0.094 0.000 1.369 135 M HN 0.402 nan 8.290 nan 0.000 0.408 136 A N -0.992 121.872 122.820 0.073 0.000 1.883 136 A HA -0.127 4.193 4.320 0.000 0.000 0.217 136 A C 2.191 179.790 177.584 0.025 0.000 1.186 136 A CA 2.167 54.232 52.037 0.047 0.000 0.624 136 A CB -1.287 17.740 19.000 0.044 0.000 0.822 136 A HN 0.377 nan 8.150 nan 0.000 0.444 137 V N 0.155 120.104 119.914 0.059 0.000 2.295 137 V HA -0.269 3.851 4.120 0.000 0.000 0.246 137 V C 2.586 178.712 176.094 0.054 0.000 1.049 137 V CA 2.003 64.349 62.300 0.076 0.000 1.024 137 V CB -0.851 31.068 31.823 0.160 0.000 0.648 137 V HN 0.565 nan 8.190 nan 0.000 0.447 138 L N -0.453 120.826 121.223 0.094 0.000 2.017 138 L HA -0.152 4.188 4.340 0.000 0.000 0.208 138 L C 2.682 179.526 176.870 -0.043 0.000 1.073 138 L CA 1.466 56.349 54.840 0.072 0.000 0.745 138 L CB -0.729 41.443 42.059 0.188 0.000 0.894 138 L HN 0.296 nan 8.230 nan 0.000 0.432 139 E N -0.203 120.016 120.200 0.032 0.000 2.265 139 E HA -0.132 4.218 4.350 0.000 0.000 0.196 139 E C 2.207 178.775 176.600 -0.053 0.000 0.996 139 E CA 0.954 57.374 56.400 0.034 0.000 0.832 139 E CB 0.009 29.763 29.700 0.090 0.000 0.756 139 E HN 0.386 nan 8.360 nan 0.000 0.491 140 S N -0.560 115.038 115.700 -0.169 0.000 2.503 140 S HA 0.019 4.489 4.470 0.000 0.000 0.217 140 S C 1.022 175.274 174.600 -0.579 0.000 0.999 140 S CA 0.156 58.117 58.200 -0.399 0.000 0.914 140 S CB 0.231 63.078 63.200 -0.589 0.000 0.782 140 S HN 0.324 nan 8.310 nan 0.000 0.520 141 H N -2.608 116.476 119.070 0.022 0.000 3.680 141 H HA 0.180 4.736 4.556 0.000 0.000 0.260 141 H C -0.243 175.071 175.328 -0.023 0.000 1.183 141 H CA -0.718 55.329 56.048 -0.001 0.000 1.159 141 H CB -0.148 29.617 29.762 0.005 0.000 1.567 141 H HN 0.377 nan 8.280 nan 0.000 0.648 142 W N 4.644 125.860 121.300 -0.140 0.000 2.190 142 W HA 0.321 4.981 4.660 0.000 0.000 0.330 142 W C 0.020 176.438 176.519 -0.168 0.000 1.299 142 W CA 0.150 57.356 57.345 -0.231 0.000 1.215 142 W CB 0.626 29.707 29.460 -0.631 0.000 1.147 142 W HN 0.016 nan 8.180 nan 0.000 0.563 143 K N 3.713 123.392 120.400 -1.203 0.000 2.536 143 K HA 0.394 4.714 4.320 0.000 0.000 0.269 143 K C -1.294 174.251 176.600 -1.760 0.000 0.965 143 K CA -1.137 54.486 56.287 -1.107 0.000 0.860 143 K CB 1.559 33.759 32.500 -0.499 0.000 1.423 143 K HN 0.544 nan 8.250 nan 0.000 0.438 144 Q N 0.890 119.994 119.800 -1.161 0.000 2.373 144 Q HA 0.049 4.389 4.340 0.000 0.000 0.255 144 Q C -0.797 174.930 176.000 -0.455 0.000 0.980 144 Q CA 0.853 56.202 55.803 -0.756 0.000 0.882 144 Q CB 0.427 28.965 28.738 -0.333 0.000 1.249 144 Q HN 0.656 nan 8.270 nan 0.000 0.438 145 D N 1.750 121.978 120.400 -0.286 0.000 2.737 145 D HA -0.187 4.453 4.640 0.000 0.000 0.243 145 D C -1.030 175.185 176.300 -0.142 0.000 1.109 145 D CA 0.575 54.484 54.000 -0.151 0.000 0.702 145 D CB -0.967 39.760 40.800 -0.122 0.000 1.068 145 D HN 0.443 nan 8.370 nan 0.000 0.432 146 L N 0.318 121.465 121.223 -0.126 0.000 2.418 146 L HA 0.314 4.654 4.340 0.000 0.000 0.265 146 L C 1.722 178.608 176.870 0.028 0.000 1.143 146 L CA -0.138 54.648 54.840 -0.090 0.000 0.809 146 L CB 0.940 42.955 42.059 -0.073 0.000 1.124 146 L HN 0.131 nan 8.230 nan 0.000 0.456 147 T N -2.265 112.263 114.554 -0.042 0.000 2.927 147 T HA 0.197 4.547 4.350 0.000 0.000 0.281 147 T C 0.903 175.432 174.700 -0.284 0.000 0.998 147 T CA -0.775 61.286 62.100 -0.065 0.000 1.019 147 T CB 1.549 70.367 68.868 -0.083 0.000 1.061 147 T HN 0.691 nan 8.240 nan 0.000 0.518 148 K N 0.555 120.628 120.400 -0.546 0.000 2.052 148 K HA -0.279 4.041 4.320 0.000 0.000 0.215 148 K C 1.851 178.109 176.600 -0.571 0.000 1.053 148 K CA 2.342 57.981 56.287 -1.081 0.000 0.934 148 K CB -0.294 31.765 32.500 -0.735 0.000 0.717 148 K HN 0.706 nan 8.250 nan 0.000 0.450 149 E N 0.579 120.590 120.200 -0.315 0.000 2.110 149 E HA -0.146 4.204 4.350 0.000 0.000 0.193 149 E C 1.883 178.393 176.600 -0.149 0.000 0.988 149 E CA 1.525 57.809 56.400 -0.193 0.000 0.804 149 E CB 0.025 29.652 29.700 -0.123 0.000 0.745 149 E HN 0.439 nan 8.360 nan 0.000 0.458 150 E N 0.312 120.425 120.200 -0.146 0.000 2.051 150 E HA -0.196 4.154 4.350 0.000 0.000 0.192 150 E C 2.122 178.676 176.600 -0.076 0.000 0.991 150 E CA 0.982 57.322 56.400 -0.101 0.000 0.799 150 E CB -0.233 29.406 29.700 -0.101 0.000 0.748 150 E HN 0.270 nan 8.360 nan 0.000 0.449 151 A N 1.715 124.477 122.820 -0.098 0.000 1.873 151 A HA -0.230 4.090 4.320 0.000 0.000 0.218 151 A C 2.251 179.822 177.584 -0.021 0.000 1.193 151 A CA 1.506 53.538 52.037 -0.009 0.000 0.629 151 A CB -0.865 18.147 19.000 0.021 0.000 0.826 151 A HN 0.160 nan 8.150 nan 0.000 0.447 152 I N -0.855 119.646 120.570 -0.115 0.000 2.151 152 I HA -0.296 3.874 4.170 0.000 0.000 0.243 152 I C 2.646 178.764 176.117 0.002 0.000 1.080 152 I CA 1.683 62.922 61.300 -0.102 0.000 1.339 152 I CB -0.410 37.472 38.000 -0.196 0.000 1.039 152 I HN 0.252 nan 8.210 nan 0.000 0.409 153 K N 0.865 121.272 120.400 0.010 0.000 2.009 153 K HA -0.218 4.102 4.320 0.000 0.000 0.210 153 K C 2.162 178.795 176.600 0.054 0.000 1.049 153 K CA 1.671 57.985 56.287 0.045 0.000 0.929 153 K CB -0.713 31.787 32.500 0.000 0.000 0.714 153 K HN 0.133 nan 8.250 nan 0.000 0.440 154 L N 0.985 122.236 121.223 0.046 0.000 1.989 154 L HA -0.173 4.167 4.340 0.000 0.000 0.211 154 L C 2.281 179.220 176.870 0.114 0.000 1.071 154 L CA 2.382 57.274 54.840 0.088 0.000 0.749 154 L CB -1.086 41.041 42.059 0.112 0.000 0.890 154 L HN 0.214 nan 8.230 nan 0.000 0.431 155 A N -1.534 121.350 122.820 0.107 0.000 1.865 155 A HA -0.291 4.029 4.320 0.000 0.000 0.217 155 A C 2.540 180.184 177.584 0.101 0.000 1.191 155 A CA 2.392 54.493 52.037 0.107 0.000 0.623 155 A CB -1.445 17.604 19.000 0.083 0.000 0.826 155 A HN 0.560 nan 8.150 nan 0.000 0.444 156 S N -0.371 115.396 115.700 0.111 0.000 2.374 156 S HA -0.235 4.235 4.470 0.000 0.000 0.227 156 S C 1.673 176.339 174.600 0.111 0.000 1.037 156 S CA 2.008 60.294 58.200 0.143 0.000 1.024 156 S CB -0.614 62.730 63.200 0.240 0.000 0.861 156 S HN 0.570 nan 8.310 nan 0.000 0.456 157 D N 1.180 121.645 120.400 0.108 0.000 2.117 157 D HA 0.054 4.694 4.640 0.000 0.000 0.198 157 D C 2.294 178.665 176.300 0.120 0.000 0.982 157 D CA 1.279 55.347 54.000 0.114 0.000 0.828 157 D CB -0.776 40.086 40.800 0.104 0.000 0.967 157 D HN 0.477 nan 8.370 nan 0.000 0.464 158 A N 1.234 124.125 122.820 0.119 0.000 1.883 158 A HA -0.180 4.140 4.320 0.000 0.000 0.217 158 A C 2.174 179.804 177.584 0.076 0.000 1.186 158 A CA 1.055 53.159 52.037 0.112 0.000 0.624 158 A CB -0.620 18.453 19.000 0.122 0.000 0.822 158 A HN 0.137 nan 8.150 nan 0.000 0.444 159 I N -0.001 120.604 120.570 0.058 0.000 2.226 159 I HA -0.270 3.900 4.170 0.000 0.000 0.245 159 I C 2.597 178.686 176.117 -0.046 0.000 1.100 159 I CA 1.566 62.872 61.300 0.011 0.000 1.374 159 I CB -1.668 36.339 38.000 0.011 0.000 1.057 159 I HN 0.499 nan 8.210 nan 0.000 0.413 160 Q N 0.456 120.242 119.800 -0.023 0.000 2.135 160 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 160 Q C 2.421 178.409 176.000 -0.020 0.000 0.981 160 Q CA 1.808 57.557 55.803 -0.090 0.000 0.856 160 Q CB -0.213 28.604 28.738 0.133 0.000 0.902 160 Q HN 0.557 nan 8.270 nan 0.000 0.425 161 A N 0.948 123.826 122.820 0.096 0.000 1.948 161 A HA -0.170 4.150 4.320 0.000 0.000 0.220 161 A C 2.234 179.862 177.584 0.073 0.000 1.177 161 A CA 1.842 53.960 52.037 0.135 0.000 0.636 161 A CB -1.118 17.952 19.000 0.117 0.000 0.815 161 A HN 0.499 nan 8.150 nan 0.000 0.449 162 G N -0.183 108.619 108.800 0.004 0.000 2.404 162 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 162 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 162 G C 1.537 176.384 174.900 -0.089 0.000 1.189 162 G CA 0.941 46.027 45.100 -0.023 0.000 0.789 162 G HN 0.457 nan 8.290 nan 0.000 0.533 163 I N -0.500 119.927 120.570 -0.238 0.000 2.151 163 I HA -0.258 3.912 4.170 0.000 0.000 0.243 163 I C 2.629 178.535 176.117 -0.352 0.000 1.080 163 I CA 1.479 62.523 61.300 -0.427 0.000 1.339 163 I CB -0.296 37.222 38.000 -0.802 0.000 1.039 163 I HN 0.345 nan 8.210 nan 0.000 0.409 164 W N 0.594 121.905 121.300 0.019 0.000 2.453 164 W HA -0.057 4.603 4.660 0.000 0.000 0.289 164 W C 2.098 178.627 176.519 0.016 0.000 1.215 164 W CA 0.282 57.637 57.345 0.016 0.000 1.297 164 W CB -0.427 29.042 29.460 0.016 0.000 1.113 164 W HN 0.096 nan 8.180 nan 0.000 0.551 165 N N -0.825 117.998 118.700 0.207 0.000 2.282 165 N HA -0.015 4.725 4.740 0.000 0.000 0.185 165 N C -0.584 174.971 175.510 0.076 0.000 1.099 165 N CA 0.294 53.423 53.050 0.132 0.000 0.878 165 N CB 0.221 38.778 38.487 0.117 0.000 0.993 165 N HN -0.096 nan 8.380 nan 0.000 0.481 166 D N -0.091 120.338 120.400 0.047 0.000 2.308 166 D HA 0.226 4.866 4.640 0.000 0.000 0.242 166 D C 0.707 177.016 176.300 0.015 0.000 1.059 166 D CA -0.444 53.570 54.000 0.024 0.000 0.830 166 D CB 1.222 42.026 40.800 0.007 0.000 1.161 166 D HN -0.106 nan 8.370 nan 0.000 0.494 167 L N 2.805 124.039 121.223 0.019 0.000 2.275 167 L HA 0.114 4.454 4.340 0.000 0.000 0.215 167 L C 2.107 178.979 176.870 0.004 0.000 1.119 167 L CA 0.955 55.805 54.840 0.016 0.000 0.790 167 L CB -0.087 41.983 42.059 0.020 0.000 0.919 167 L HN 0.580 nan 8.230 nan 0.000 0.443 168 G N -1.222 107.577 108.800 -0.002 0.000 2.985 168 G HA2 0.039 3.999 3.960 0.000 0.000 0.209 168 G HA3 0.039 3.999 3.960 0.000 0.000 0.209 168 G C 0.419 175.309 174.900 -0.017 0.000 1.165 168 G CA 0.019 45.115 45.100 -0.007 0.000 0.776 168 G HN 0.262 nan 8.290 nan 0.000 0.541 169 S N -1.199 114.484 115.700 -0.029 0.000 2.568 169 S HA 0.855 5.325 4.470 0.000 0.000 0.293 169 S C 0.073 174.618 174.600 -0.090 0.000 1.089 169 S CA -0.082 58.085 58.200 -0.055 0.000 0.945 169 S CB 2.346 65.509 63.200 -0.061 0.000 1.077 169 S HN 0.694 nan 8.310 nan 0.000 0.485 170 G N -0.069 108.658 108.800 -0.122 0.000 2.340 170 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 170 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 170 G C -0.366 174.432 174.900 -0.170 0.000 1.291 170 G CA 0.225 45.219 45.100 -0.177 0.000 0.841 170 G HN 1.018 nan 8.290 nan 0.000 0.500 171 S N -1.051 114.542 115.700 -0.178 0.000 4.151 171 S HA -0.233 4.237 4.470 0.000 0.000 0.622 171 S C 0.695 175.208 174.600 -0.145 0.000 1.877 171 S CA 1.516 59.641 58.200 -0.124 0.000 4.244 171 S CB -1.557 61.602 63.200 -0.067 0.000 0.203 171 S HN 1.113 nan 8.310 nan 0.000 0.468 172 N N 0.220 118.861 118.700 -0.098 0.000 2.563 172 N HA 0.657 5.397 4.740 0.000 0.000 0.288 172 N C -1.404 174.064 175.510 -0.071 0.000 1.246 172 N CA -0.697 52.304 53.050 -0.081 0.000 0.946 172 N CB 1.204 39.664 38.487 -0.046 0.000 1.213 172 N HN 0.301 nan 8.380 nan 0.000 0.578 173 V N 0.954 120.847 119.914 -0.036 0.000 2.444 173 V HA 0.312 4.432 4.120 0.000 0.000 0.294 173 V C -1.049 175.079 176.094 0.058 0.000 1.022 173 V CA -0.675 61.633 62.300 0.013 0.000 0.850 173 V CB 1.346 33.199 31.823 0.050 0.000 0.992 173 V HN 0.590 nan 8.190 nan 0.000 0.426 174 D N 3.190 123.615 120.400 0.041 0.000 2.192 174 D HA 0.722 5.362 4.640 0.000 0.000 0.246 174 D C -0.547 175.764 176.300 0.019 0.000 1.042 174 D CA -0.064 53.947 54.000 0.019 0.000 0.847 174 D CB 2.479 43.300 40.800 0.035 0.000 1.186 174 D HN 0.275 nan 8.370 nan 0.000 0.461 175 V N 0.670 120.548 119.914 -0.060 0.000 3.078 175 V HA 0.540 4.660 4.120 0.000 0.000 0.311 175 V C -0.750 175.260 176.094 -0.140 0.000 1.138 175 V CA -0.789 61.440 62.300 -0.118 0.000 1.007 175 V CB 2.647 34.283 31.823 -0.312 0.000 1.045 175 V HN 0.760 nan 8.190 nan 0.000 0.432 176 C N 3.163 122.380 119.300 -0.138 0.000 2.620 176 C HA 0.704 5.164 4.460 0.000 0.000 0.356 176 C C -0.814 174.065 174.990 -0.184 0.000 1.082 176 C CA -0.255 58.623 59.018 -0.234 0.000 1.293 176 C CB 0.241 27.746 27.740 -0.391 0.000 1.836 176 C HN 0.702 nan 8.230 nan 0.000 0.453 177 V N 7.786 127.595 119.914 -0.175 0.000 2.407 177 V HA 0.488 4.608 4.120 0.000 0.000 0.278 177 V C 0.175 176.257 176.094 -0.019 0.000 1.037 177 V CA -0.033 62.236 62.300 -0.052 0.000 0.900 177 V CB 1.416 33.195 31.823 -0.074 0.000 0.983 177 V HN 0.892 nan 8.190 nan 0.000 0.459 178 M N 4.478 124.123 119.600 0.074 0.000 2.016 178 M HA 0.415 4.895 4.480 0.000 0.000 0.315 178 M C -0.252 176.105 176.300 0.094 0.000 0.930 178 M CA -0.041 55.298 55.300 0.065 0.000 0.899 178 M CB 1.293 33.932 32.600 0.065 0.000 1.401 178 M HN 0.682 nan 8.290 nan 0.000 0.386 179 E N 1.603 121.881 120.200 0.129 0.000 2.266 179 E HA 0.283 4.633 4.350 0.000 0.000 0.277 179 E C 0.564 177.191 176.600 0.045 0.000 1.018 179 E CA -0.301 56.181 56.400 0.135 0.000 0.840 179 E CB 1.321 31.158 29.700 0.229 0.000 1.082 179 E HN 0.658 nan 8.360 nan 0.000 0.395 180 I N 3.100 123.664 120.570 -0.011 0.000 2.185 180 I HA -0.273 3.897 4.170 0.000 0.000 0.246 180 I C 1.858 177.989 176.117 0.024 0.000 1.088 180 I CA 2.032 63.327 61.300 -0.009 0.000 1.347 180 I CB -0.037 37.941 38.000 -0.037 0.000 1.041 180 I HN 0.767 nan 8.210 nan 0.000 0.415 181 G N -0.251 108.570 108.800 0.036 0.000 2.595 181 G HA2 0.045 4.005 3.960 0.000 0.000 0.213 181 G HA3 0.045 4.005 3.960 0.000 0.000 0.213 181 G C 0.862 175.788 174.900 0.043 0.000 1.141 181 G CA -0.049 45.074 45.100 0.038 0.000 0.806 181 G HN 0.227 nan 8.290 nan 0.000 0.530 182 K N 0.269 120.699 120.400 0.050 0.000 2.502 182 K HA 0.394 4.714 4.320 0.000 0.000 0.252 182 K C -1.079 175.554 176.600 0.055 0.000 1.043 182 K CA -0.924 55.392 56.287 0.049 0.000 0.999 182 K CB 0.627 33.154 32.500 0.045 0.000 1.343 182 K HN -0.156 nan 8.250 nan 0.000 0.513 183 D N 0.569 121.001 120.400 0.053 0.000 2.339 183 D HA 0.193 4.833 4.640 0.000 0.000 0.245 183 D C -0.480 175.854 176.300 0.057 0.000 1.115 183 D CA 0.001 54.040 54.000 0.065 0.000 0.917 183 D CB 0.952 41.790 40.800 0.063 0.000 1.192 183 D HN 0.537 nan 8.370 nan 0.000 0.428 184 A N 1.855 124.720 122.820 0.076 0.000 2.477 184 A HA 0.304 4.624 4.320 0.000 0.000 0.246 184 A C 0.133 177.682 177.584 -0.058 0.000 1.078 184 A CA -0.280 51.763 52.037 0.010 0.000 0.770 184 A CB -0.065 18.968 19.000 0.056 0.000 1.011 184 A HN 0.574 nan 8.150 nan 0.000 0.494 185 E N 2.252 122.377 120.200 -0.125 0.000 2.145 185 E HA 0.390 4.741 4.350 0.000 0.000 0.262 185 E C -1.356 175.121 176.600 -0.204 0.000 0.883 185 E CA -0.656 55.671 56.400 -0.122 0.000 0.748 185 E CB 0.982 30.635 29.700 -0.078 0.000 1.140 185 E HN 0.537 nan 8.360 nan 0.000 0.417 186 Y N 5.076 125.138 120.300 -0.398 0.000 2.393 186 Y HA 0.339 4.889 4.550 0.000 0.000 0.338 186 Y C -1.152 174.613 175.900 -0.226 0.000 1.029 186 Y CA -0.673 57.146 58.100 -0.469 0.000 1.239 186 Y CB 0.395 38.543 38.460 -0.519 0.000 1.170 186 Y HN 0.608 nan 8.280 nan 0.000 0.515 190 N N 2.892 121.533 118.700 -0.099 0.000 2.725 190 N HA -0.272 4.468 4.740 0.000 0.000 0.251 190 N C 0.127 175.631 175.510 -0.010 0.000 1.031 190 N CA 1.283 54.307 53.050 -0.042 0.000 0.720 190 N CB -1.533 36.926 38.487 -0.046 0.000 0.930 190 N HN 0.726 nan 8.380 nan 0.000 0.543 191 Y N -0.191 120.039 120.300 -0.117 0.000 2.256 191 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 191 Y C 0.563 176.426 175.900 -0.061 0.000 1.155 191 Y CA 1.144 59.186 58.100 -0.096 0.000 1.203 191 Y CB 0.327 38.728 38.460 -0.097 0.000 0.980 191 Y HN 0.313 nan 8.280 nan 0.000 0.530 192 L N 0.775 121.911 121.223 -0.145 0.000 2.410 192 L HA 0.320 4.660 4.340 0.000 0.000 0.270 192 L C -0.643 176.174 176.870 -0.090 0.000 0.983 192 L CA -0.536 54.190 54.840 -0.190 0.000 0.822 192 L CB 2.210 44.177 42.059 -0.153 0.000 1.285 192 L HN 0.035 nan 8.230 nan 0.000 0.409 193 T N -1.498 113.012 114.554 -0.073 0.000 3.542 193 T HA 0.313 4.663 4.350 0.000 0.000 0.276 193 T C -1.993 172.709 174.700 0.003 0.000 1.412 193 T CA -1.002 61.077 62.100 -0.035 0.000 1.664 193 T CB 0.618 69.466 68.868 -0.033 0.000 0.863 193 T HN 0.413 nan 8.240 nan 0.000 0.661 194 P HA 0.310 nan 4.420 nan 0.000 0.253 194 P C -0.373 177.055 177.300 0.213 0.000 1.459 194 P CA -0.246 62.946 63.100 0.152 0.000 0.908 194 P CB 0.074 31.947 31.700 0.288 0.000 1.470 195 N N 0.166 118.931 118.700 0.107 0.000 2.622 195 N HA 0.117 4.857 4.740 0.000 0.000 0.304 195 N C -0.555 174.994 175.510 0.064 0.000 1.844 195 N CA -0.174 52.943 53.050 0.112 0.000 0.886 195 N CB 1.554 40.076 38.487 0.059 0.000 1.366 195 N HN -0.078 nan 8.380 nan 0.000 0.491 196 V N 1.187 121.133 119.914 0.054 0.000 2.572 196 V HA 0.125 4.245 4.120 0.000 0.000 0.291 196 V C 1.277 177.393 176.094 0.037 0.000 1.039 196 V CA -0.276 62.044 62.300 0.034 0.000 1.055 196 V CB 0.966 32.804 31.823 0.024 0.000 0.969 196 V HN 0.179 nan 8.190 nan 0.000 0.482 197 R N 4.052 124.571 120.500 0.031 0.000 2.537 197 R HA 0.109 4.449 4.340 0.000 0.000 0.280 197 R C 0.551 176.866 176.300 0.026 0.000 1.058 197 R CA -0.234 55.885 56.100 0.031 0.000 1.057 197 R CB 0.588 30.904 30.300 0.028 0.000 0.973 197 R HN 0.969 nan 8.270 nan 0.000 0.438 198 E N 2.391 122.606 120.200 0.026 0.000 2.404 198 E HA -0.034 4.316 4.350 0.000 0.000 0.261 198 E C -0.543 176.069 176.600 0.020 0.000 1.074 198 E CA -0.384 56.028 56.400 0.020 0.000 0.917 198 E CB 0.613 30.324 29.700 0.018 0.000 0.965 198 E HN 0.477 nan 8.360 nan 0.000 0.433 199 E N 2.031 122.240 120.200 0.014 0.000 2.558 199 E HA -0.086 4.264 4.350 0.000 0.000 0.255 199 E C -0.386 176.225 176.600 0.019 0.000 0.968 199 E CA 0.035 56.443 56.400 0.013 0.000 0.939 199 E CB 0.580 30.282 29.700 0.003 0.000 0.921 199 E HN 0.284 nan 8.360 nan 0.000 0.477 200 K N 3.192 123.610 120.400 0.030 0.000 2.397 200 K HA -0.114 4.206 4.320 0.000 0.000 0.265 200 K C 0.765 177.382 176.600 0.028 0.000 0.982 200 K CA 0.053 56.370 56.287 0.051 0.000 0.931 200 K CB 0.465 33.022 32.500 0.096 0.000 0.943 200 K HN 0.503 nan 8.250 nan 0.000 0.501 201 Q N 1.324 121.150 119.800 0.043 0.000 2.435 201 Q HA -0.030 4.310 4.340 0.000 0.000 0.207 201 Q C -0.364 175.610 176.000 -0.044 0.000 0.956 201 Q CA 1.317 57.126 55.803 0.011 0.000 0.917 201 Q CB 0.248 29.007 28.738 0.034 0.000 0.997 201 Q HN 0.408 nan 8.270 nan 0.000 0.497 202 K N -1.702 118.640 120.400 -0.098 0.000 2.607 202 K HA 0.340 4.660 4.320 0.000 0.000 0.287 202 K C -1.640 174.680 176.600 -0.466 0.000 0.996 202 K CA -0.520 55.586 56.287 -0.301 0.000 0.876 202 K CB 1.395 33.648 32.500 -0.412 0.000 1.496 202 K HN -0.088 nan 8.250 nan 0.000 0.415 203 S N 1.317 116.720 115.700 -0.494 0.000 2.508 203 S HA 0.416 4.886 4.470 0.000 0.000 0.284 203 S C -0.683 173.514 174.600 -0.673 0.000 1.192 203 S CA -0.410 57.546 58.200 -0.408 0.000 1.070 203 S CB 0.366 63.433 63.200 -0.222 0.000 1.004 203 S HN 0.531 nan 8.310 nan 0.000 0.493 204 Y N 2.396 122.576 120.300 -0.200 0.000 2.658 204 Y HA 0.368 4.919 4.550 0.000 0.000 0.276 204 Y C 0.847 176.402 175.900 -0.575 0.000 1.167 204 Y CA -0.456 57.415 58.100 -0.381 0.000 1.230 204 Y CB 0.155 38.413 38.460 -0.338 0.000 1.144 204 Y HN 0.552 nan 8.280 nan 0.000 0.529 205 K N 1.338 121.577 120.400 -0.268 0.000 2.402 205 K HA 0.111 4.431 4.320 0.000 0.000 0.285 205 K C -0.782 175.694 176.600 -0.207 0.000 1.054 205 K CA -0.052 56.132 56.287 -0.172 0.000 1.001 205 K CB 0.116 32.570 32.500 -0.078 0.000 0.946 205 K HN 0.017 nan 8.250 nan 0.000 0.473 206 F N 5.277 125.254 119.950 0.045 0.000 2.380 206 F HA 0.255 4.782 4.527 0.000 0.000 0.325 206 F C -1.280 174.533 175.800 0.021 0.000 1.136 206 F CA -1.847 56.175 58.000 0.037 0.000 1.171 206 F CB 0.163 39.187 39.000 0.040 0.000 1.230 206 F HN 0.512 nan 8.300 nan 0.000 0.554 207 P HA 0.222 nan 4.420 nan 0.000 0.286 207 P C -0.888 176.482 177.300 0.116 0.000 1.269 207 P CA -0.535 62.639 63.100 0.124 0.000 0.787 207 P CB 0.739 32.496 31.700 0.095 0.000 0.920 208 R N 1.480 122.028 120.500 0.080 0.000 2.638 208 R HA 0.264 4.604 4.340 0.000 0.000 0.268 208 R C 1.341 177.665 176.300 0.039 0.000 1.006 208 R CA 1.002 57.136 56.100 0.058 0.000 1.088 208 R CB -0.518 29.808 30.300 0.042 0.000 0.950 208 R HN 0.890 nan 8.270 nan 0.000 0.419 209 G N 1.383 110.196 108.800 0.022 0.000 2.194 209 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 209 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 209 G C 0.933 175.830 174.900 -0.006 0.000 0.987 209 G CA 0.363 45.467 45.100 0.007 0.000 0.635 209 G HN 0.592 nan 8.290 nan 0.000 0.520 210 T N 1.314 115.863 114.554 -0.008 0.000 2.881 210 T HA 0.085 4.435 4.350 0.000 0.000 0.270 210 T C 1.318 175.957 174.700 -0.101 0.000 1.068 210 T CA 1.787 63.860 62.100 -0.045 0.000 1.131 210 T CB -0.094 68.738 68.868 -0.060 0.000 0.871 210 T HN 0.534 nan 8.240 nan 0.000 0.479 211 T N 2.314 116.807 114.554 -0.101 0.000 2.837 211 T HA 0.612 4.962 4.350 0.000 0.000 0.285 211 T C -0.056 174.608 174.700 -0.059 0.000 0.984 211 T CA -0.756 61.282 62.100 -0.103 0.000 1.049 211 T CB 1.387 70.191 68.868 -0.107 0.000 0.947 211 T HN 0.203 nan 8.240 nan 0.000 0.472 212 A N 3.377 126.165 122.820 -0.053 0.000 2.347 212 A HA 0.560 4.880 4.320 0.000 0.000 0.287 212 A C -0.007 177.559 177.584 -0.030 0.000 1.199 212 A CA -0.503 51.514 52.037 -0.034 0.000 0.851 212 A CB 0.018 19.000 19.000 -0.030 0.000 1.118 212 A HN 0.694 nan 8.150 nan 0.000 0.525 213 V N 4.960 124.861 119.914 -0.022 0.000 2.435 213 V HA 0.207 4.327 4.120 0.000 0.000 0.290 213 V C 1.076 177.163 176.094 -0.013 0.000 1.030 213 V CA -0.245 62.045 62.300 -0.017 0.000 0.881 213 V CB 1.356 33.171 31.823 -0.014 0.000 0.983 213 V HN 0.955 nan 8.190 nan 0.000 0.445 214 L N 2.786 124.002 121.223 -0.012 0.000 2.145 214 L HA 0.275 4.615 4.340 0.000 0.000 0.201 214 L C 1.008 177.874 176.870 -0.007 0.000 1.075 214 L CA 0.971 55.806 54.840 -0.009 0.000 0.773 214 L CB 0.112 42.165 42.059 -0.009 0.000 0.936 214 L HN 0.585 nan 8.230 nan 0.000 0.451 215 K N 0.067 120.464 120.400 -0.006 0.000 2.527 215 K HA 0.339 4.659 4.320 0.000 0.000 0.260 215 K C -1.423 175.175 176.600 -0.004 0.000 0.937 215 K CA -0.564 55.720 56.287 -0.004 0.000 0.826 215 K CB 2.527 35.025 32.500 -0.004 0.000 1.359 215 K HN -0.122 nan 8.250 nan 0.000 0.434 216 E N 1.947 122.145 120.200 -0.002 0.000 2.275 216 E HA 0.420 4.770 4.350 0.000 0.000 0.270 216 E C -1.796 174.804 176.600 -0.000 0.000 0.882 216 E CA -0.621 55.779 56.400 -0.001 0.000 0.758 216 E CB 1.717 31.416 29.700 -0.001 0.000 1.195 216 E HN 0.685 nan 8.360 nan 0.000 0.419 217 S N 4.025 119.725 115.700 0.000 0.000 2.588 217 S HA 0.578 5.048 4.470 0.000 0.000 0.275 217 S C -0.493 174.108 174.600 0.002 0.000 1.130 217 S CA -0.986 57.215 58.200 0.001 0.000 0.855 217 S CB 1.003 64.203 63.200 0.000 0.000 1.116 217 S HN 0.460 nan 8.310 nan 0.000 0.472 218 I N 1.987 122.559 120.570 0.002 0.000 2.440 218 I HA 0.384 4.554 4.170 0.000 0.000 0.294 218 I C -0.285 175.833 176.117 0.003 0.000 0.995 218 I CA -0.720 60.581 61.300 0.003 0.000 1.306 218 I CB 1.600 39.602 38.000 0.003 0.000 1.407 218 I HN 0.494 nan 8.210 nan 0.000 0.501 219 V N 5.183 125.099 119.914 0.003 0.000 2.539 219 V HA 0.187 4.307 4.120 0.000 0.000 0.292 219 V C 0.256 176.352 176.094 0.003 0.000 1.045 219 V CA -0.759 61.543 62.300 0.003 0.000 0.945 219 V CB 1.674 33.499 31.823 0.003 0.000 0.993 219 V HN 0.718 nan 8.190 nan 0.000 0.464 220 N N 3.272 121.973 118.700 0.003 0.000 2.500 220 N HA 0.287 5.027 4.740 0.000 0.000 0.236 220 N C 0.271 175.783 175.510 0.003 0.000 1.022 220 N CA -0.289 52.762 53.050 0.003 0.000 0.935 220 N CB 0.747 39.235 38.487 0.002 0.000 1.147 220 N HN 0.476 nan 8.380 nan 0.000 0.512 221 I N 1.489 122.061 120.570 0.004 0.000 2.867 221 I HA 0.123 4.293 4.170 0.000 0.000 0.265 221 I C 0.362 176.481 176.117 0.004 0.000 1.162 221 I CA -0.289 61.013 61.300 0.004 0.000 1.471 221 I CB -0.751 37.252 38.000 0.005 0.000 1.123 221 I HN 0.476 nan 8.210 nan 0.000 0.440 222 C N 2.734 122.036 119.300 0.004 0.000 2.576 222 C HA 0.222 4.682 4.460 0.000 0.000 0.401 222 C C 0.812 175.804 174.990 0.003 0.000 1.314 222 C CA -0.997 58.023 59.018 0.003 0.000 1.855 222 C CB -0.964 26.778 27.740 0.003 0.000 2.537 222 C HN 0.510 nan 8.230 nan 0.000 0.578 223 D N 0.000 120.402 120.400 0.003 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.002 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683