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 2anc_1_D DATA FIRST_RESID 3 DATA SEQUENCE QGTLYIVSAP SGAGKSSLIQ ALLKTQPLYD TQVSVSHTTR QPRPGEVHGE DATA SEQUENCE HYFFVNHDEF KEMISRDAFL EHAEVFGNYY GTSREAIEQV LATGVDVFLD DATA SEQUENCE IDWQGAQQIR QKMPHARSIF ILPPSKIELD RRLRGRGQDS EEVIAKRMAQ DATA SEQUENCE AVAEMSHYAE YDYLIVNDDF DTALTDLKTI IRAERLRMSR QKQRHDALIS DATA SEQUENCE KLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.016 176.000 0.026 0.000 1.003 3 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 3 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 4 G N 0.001 108.813 108.800 0.021 0.000 2.921 4 G HA2 0.922 4.882 3.960 0.000 0.000 0.291 4 G HA3 0.922 4.882 3.960 0.000 0.000 0.291 4 G C -0.711 174.181 174.900 -0.012 0.000 1.370 4 G CA -0.039 45.073 45.100 0.020 0.000 0.847 4 G HN 1.110 nan 8.290 nan 0.000 0.532 5 T N -0.006 114.522 114.554 -0.044 0.000 2.993 5 T HA 0.440 4.790 4.350 0.000 0.000 0.312 5 T C -1.473 173.045 174.700 -0.303 0.000 1.115 5 T CA -0.346 61.631 62.100 -0.205 0.000 1.027 5 T CB 1.885 70.561 68.868 -0.320 0.000 1.116 5 T HN 0.529 nan 8.240 nan 0.000 0.464 6 L N 3.669 124.682 121.223 -0.349 0.000 2.264 6 L HA 0.569 4.909 4.340 0.000 0.000 0.289 6 L C -1.560 175.025 176.870 -0.476 0.000 1.044 6 L CA -0.412 54.256 54.840 -0.287 0.000 0.807 6 L CB 0.089 42.064 42.059 -0.138 0.000 1.192 6 L HN 0.632 nan 8.230 nan 0.000 0.425 7 Y N 5.828 125.952 120.300 -0.294 0.000 2.353 7 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 7 Y C 0.080 175.892 175.900 -0.146 0.000 0.972 7 Y CA -0.471 57.431 58.100 -0.329 0.000 1.157 7 Y CB 0.972 38.928 38.460 -0.840 0.000 1.157 7 Y HN 0.427 nan 8.280 nan 0.000 0.495 8 I N 4.986 125.633 120.570 0.129 0.000 2.337 8 I HA 0.232 4.403 4.170 0.000 0.000 0.291 8 I C -0.704 175.591 176.117 0.297 0.000 1.046 8 I CA -0.552 60.867 61.300 0.197 0.000 1.324 8 I CB 0.468 38.586 38.000 0.196 0.000 1.409 8 I HN 0.247 nan 8.210 nan 0.000 0.494 9 V N 5.661 125.729 119.914 0.256 0.000 2.384 9 V HA 0.440 4.560 4.120 0.000 0.000 0.287 9 V C -0.017 176.163 176.094 0.142 0.000 1.020 9 V CA -0.281 62.148 62.300 0.214 0.000 0.850 9 V CB 1.377 33.330 31.823 0.217 0.000 0.987 9 V HN 0.753 nan 8.190 nan 0.000 0.436 10 S N 2.812 118.532 115.700 0.034 0.000 2.570 10 S HA 0.978 5.448 4.470 0.000 0.000 0.286 10 S C -0.379 173.854 174.600 -0.612 0.000 1.099 10 S CA -0.430 57.713 58.200 -0.096 0.000 0.913 10 S CB 2.129 65.437 63.200 0.181 0.000 1.085 10 S HN 1.293 nan 8.310 nan 0.000 0.480 11 A N 2.559 125.058 122.820 -0.535 0.000 2.590 11 A HA 0.733 5.053 4.320 0.000 0.000 0.296 11 A C -3.286 174.136 177.584 -0.270 0.000 1.050 11 A CA -1.204 50.410 52.037 -0.706 0.000 0.697 11 A CB 0.706 19.423 19.000 -0.471 0.000 1.277 11 A HN 0.500 nan 8.150 nan 0.000 0.411 12 P HA 0.246 nan 4.420 nan 0.000 0.274 12 P C 0.313 177.598 177.300 -0.025 0.000 1.237 12 P CA 0.043 63.141 63.100 -0.004 0.000 0.793 12 P CB 0.973 32.708 31.700 0.058 0.000 0.977 13 S N 0.357 116.060 115.700 0.006 0.000 2.546 13 S HA 0.322 4.793 4.470 0.000 0.000 0.290 13 S C 1.246 175.844 174.600 -0.004 0.000 1.290 13 S CA 1.152 59.351 58.200 -0.002 0.000 1.069 13 S CB -1.468 61.736 63.200 0.007 0.000 0.846 13 S HN 0.912 nan 8.310 nan 0.000 0.495 14 G N 2.760 111.555 108.800 -0.009 0.000 2.141 14 G HA2 -0.050 3.910 3.960 0.000 0.000 0.195 14 G HA3 -0.050 3.910 3.960 0.000 0.000 0.195 14 G C 0.386 175.280 174.900 -0.009 0.000 1.012 14 G CA 0.019 45.116 45.100 -0.005 0.000 0.696 14 G HN 1.316 nan 8.290 nan 0.000 0.508 15 A N -0.912 121.893 122.820 -0.025 0.000 2.287 15 A HA 0.680 5.001 4.320 0.000 0.000 0.214 15 A C 2.328 179.901 177.584 -0.019 0.000 1.228 15 A CA 1.729 53.741 52.037 -0.041 0.000 0.939 15 A CB 0.086 19.022 19.000 -0.106 0.000 0.992 15 A HN 2.346 nan 8.150 nan 0.000 0.502 16 G N 0.440 109.245 108.800 0.008 0.000 2.157 16 G HA2 -0.321 3.639 3.960 0.000 0.000 0.239 16 G HA3 -0.321 3.639 3.960 0.000 0.000 0.239 16 G C 0.961 175.883 174.900 0.038 0.000 0.982 16 G CA 1.053 46.194 45.100 0.068 0.000 0.650 16 G HN 0.627 nan 8.290 nan 0.000 0.527 17 K N 0.855 121.242 120.400 -0.023 0.000 2.077 17 K HA -0.203 4.117 4.320 0.000 0.000 0.213 17 K C 2.581 179.174 176.600 -0.011 0.000 1.051 17 K CA 2.569 58.832 56.287 -0.041 0.000 0.929 17 K CB -0.329 32.130 32.500 -0.069 0.000 0.715 17 K HN 0.470 nan 8.250 nan 0.000 0.451 18 S N 0.334 116.037 115.700 0.006 0.000 2.345 18 S HA -0.087 4.383 4.470 0.000 0.000 0.219 18 S C 2.055 176.669 174.600 0.023 0.000 1.031 18 S CA 1.394 59.599 58.200 0.009 0.000 0.984 18 S CB -0.286 62.919 63.200 0.009 0.000 0.874 18 S HN 0.366 nan 8.310 nan 0.000 0.451 19 S N 2.263 118.004 115.700 0.068 0.000 2.383 19 S HA -0.030 4.441 4.470 0.000 0.000 0.229 19 S C 1.836 176.560 174.600 0.207 0.000 1.030 19 S CA 0.931 59.211 58.200 0.133 0.000 1.002 19 S CB -0.529 62.775 63.200 0.173 0.000 0.829 19 S HN 0.247 nan 8.310 nan 0.000 0.467 20 L N 0.963 122.263 121.223 0.128 0.000 2.017 20 L HA -0.051 4.289 4.340 0.000 0.000 0.208 20 L C 2.185 178.977 176.870 -0.130 0.000 1.073 20 L CA 1.333 56.132 54.840 -0.068 0.000 0.745 20 L CB -0.389 41.566 42.059 -0.174 0.000 0.894 20 L HN 0.293 nan 8.230 nan 0.000 0.432 21 I N -1.523 118.970 120.570 -0.129 0.000 2.394 21 I HA -0.254 3.916 4.170 0.000 0.000 0.251 21 I C 2.555 178.552 176.117 -0.199 0.000 1.136 21 I CA 0.750 61.908 61.300 -0.236 0.000 1.425 21 I CB -0.380 37.528 38.000 -0.153 0.000 1.079 21 I HN 0.353 nan 8.210 nan 0.000 0.425 22 Q N 0.918 120.663 119.800 -0.092 0.000 2.020 22 Q HA -0.201 4.140 4.340 0.000 0.000 0.202 22 Q C 2.504 178.467 176.000 -0.061 0.000 0.982 22 Q CA 2.107 57.871 55.803 -0.064 0.000 0.838 22 Q CB -0.266 28.461 28.738 -0.019 0.000 0.899 22 Q HN 0.573 nan 8.270 nan 0.000 0.423 23 A N 0.756 123.568 122.820 -0.012 0.000 1.933 23 A HA -0.177 4.143 4.320 0.000 0.000 0.218 23 A C 2.076 179.615 177.584 -0.074 0.000 1.175 23 A CA 1.317 53.360 52.037 0.011 0.000 0.628 23 A CB -0.662 18.427 19.000 0.149 0.000 0.814 23 A HN 0.371 nan 8.150 nan 0.000 0.444 24 L N -0.599 120.529 121.223 -0.158 0.000 2.131 24 L HA -0.046 4.294 4.340 0.000 0.000 0.210 24 L C 2.075 178.815 176.870 -0.216 0.000 1.092 24 L CA 1.526 56.227 54.840 -0.231 0.000 0.759 24 L CB -0.318 41.504 42.059 -0.395 0.000 0.903 24 L HN 0.386 nan 8.230 nan 0.000 0.435 25 L N -1.164 119.939 121.223 -0.199 0.000 2.240 25 L HA -0.098 4.242 4.340 0.000 0.000 0.211 25 L C 2.388 179.191 176.870 -0.112 0.000 1.106 25 L CA 0.709 55.453 54.840 -0.160 0.000 0.793 25 L CB -0.299 41.673 42.059 -0.145 0.000 0.927 25 L HN 0.226 nan 8.230 nan 0.000 0.446 26 K N -0.465 119.881 120.400 -0.090 0.000 2.148 26 K HA -0.076 4.244 4.320 0.000 0.000 0.204 26 K C 1.279 177.841 176.600 -0.064 0.000 1.050 26 K CA 1.615 57.863 56.287 -0.065 0.000 0.942 26 K CB -0.076 32.397 32.500 -0.045 0.000 0.724 26 K HN 0.328 nan 8.250 nan 0.000 0.446 27 T N -1.362 113.149 114.554 -0.073 0.000 3.258 27 T HA 0.235 4.585 4.350 0.000 0.000 0.263 27 T C -0.216 174.434 174.700 -0.083 0.000 0.983 27 T CA -0.540 61.520 62.100 -0.066 0.000 0.907 27 T CB 0.170 69.006 68.868 -0.054 0.000 1.096 27 T HN -0.043 nan 8.240 nan 0.000 0.556 28 Q N 1.643 121.380 119.800 -0.105 0.000 2.327 28 Q HA 0.393 4.733 4.340 0.000 0.000 0.265 28 Q C -2.903 172.988 176.000 -0.181 0.000 0.993 28 Q CA -1.705 54.018 55.803 -0.133 0.000 0.885 28 Q CB 2.759 31.423 28.738 -0.122 0.000 1.379 28 Q HN 0.167 nan 8.270 nan 0.000 0.408 29 P HA 0.064 nan 4.420 nan 0.000 0.272 29 P C 0.286 177.334 177.300 -0.420 0.000 1.240 29 P CA -0.108 62.719 63.100 -0.455 0.000 0.791 29 P CB 0.963 32.088 31.700 -0.958 0.000 0.978 30 L N 0.473 121.512 121.223 -0.307 0.000 2.201 30 L HA -0.161 4.180 4.340 0.000 0.000 0.212 30 L C 2.220 179.049 176.870 -0.068 0.000 1.105 30 L CA 1.329 56.093 54.840 -0.126 0.000 0.775 30 L CB -1.055 40.989 42.059 -0.025 0.000 0.913 30 L HN 0.469 nan 8.230 nan 0.000 0.440 31 Y N -2.604 117.708 120.300 0.019 0.000 2.553 31 Y HA 0.076 4.626 4.550 0.000 0.000 0.303 31 Y C 1.246 177.163 175.900 0.027 0.000 1.194 31 Y CA -0.094 58.018 58.100 0.020 0.000 1.305 31 Y CB -0.686 37.782 38.460 0.013 0.000 1.045 31 Y HN 0.082 nan 8.280 nan 0.000 0.514 32 D N -0.688 119.666 120.400 -0.076 0.000 2.526 32 D HA 0.159 4.799 4.640 0.000 0.000 0.293 32 D C -0.188 176.133 176.300 0.035 0.000 1.081 32 D CA 0.922 54.918 54.000 -0.006 0.000 0.924 32 D CB 0.771 41.520 40.800 -0.086 0.000 1.498 32 D HN 0.153 nan 8.370 nan 0.000 0.497 33 T N 0.678 115.234 114.554 0.003 0.000 3.105 33 T HA 0.520 4.870 4.350 0.000 0.000 0.321 33 T C -0.888 173.845 174.700 0.055 0.000 1.135 33 T CA -0.645 61.505 62.100 0.083 0.000 1.053 33 T CB 2.880 71.796 68.868 0.080 0.000 1.133 33 T HN -0.208 nan 8.240 nan 0.000 0.463 34 Q N 0.655 120.531 119.800 0.127 0.000 2.495 34 Q HA 0.738 5.078 4.340 0.000 0.000 0.287 34 Q C -1.134 174.953 176.000 0.145 0.000 1.078 34 Q CA -0.968 54.886 55.803 0.086 0.000 0.793 34 Q CB 3.145 31.923 28.738 0.066 0.000 1.459 34 Q HN 0.484 nan 8.270 nan 0.000 0.422 35 V N 0.912 120.870 119.914 0.074 0.000 2.607 35 V HA 0.292 4.412 4.120 0.000 0.000 0.289 35 V C -0.259 175.881 176.094 0.077 0.000 1.053 35 V CA 0.028 62.381 62.300 0.089 0.000 0.996 35 V CB 1.753 33.582 31.823 0.010 0.000 0.995 35 V HN 0.821 nan 8.190 nan 0.000 0.476 36 S N 5.372 121.131 115.700 0.097 0.000 2.498 36 S HA 0.219 4.689 4.470 0.000 0.000 0.281 36 S C -0.406 174.219 174.600 0.041 0.000 1.265 36 S CA -0.592 57.652 58.200 0.074 0.000 1.071 36 S CB 0.196 63.447 63.200 0.085 0.000 0.894 36 S HN 0.716 nan 8.310 nan 0.000 0.491 37 V N 6.287 126.240 119.914 0.064 0.000 2.372 37 V HA 0.271 4.391 4.120 0.000 0.000 0.261 37 V C 0.720 176.901 176.094 0.146 0.000 1.055 37 V CA -0.445 61.899 62.300 0.074 0.000 0.930 37 V CB 0.512 32.451 31.823 0.193 0.000 1.031 37 V HN 0.877 nan 8.190 nan 0.000 0.479 38 S N 2.588 118.335 115.700 0.079 0.000 2.652 38 S HA 0.633 5.103 4.470 0.000 0.000 0.270 38 S C 0.344 175.146 174.600 0.336 0.000 1.243 38 S CA -0.023 58.293 58.200 0.194 0.000 0.999 38 S CB 0.755 64.079 63.200 0.206 0.000 0.973 38 S HN 1.007 nan 8.310 nan 0.000 0.544 39 H N -0.353 118.947 119.070 0.382 0.000 2.458 39 H HA 0.772 5.328 4.556 0.000 0.000 0.330 39 H C -0.015 175.619 175.328 0.510 0.000 1.111 39 H CA -0.536 55.765 56.048 0.422 0.000 1.245 39 H CB 1.321 31.292 29.762 0.349 0.000 1.456 39 H HN 0.555 nan 8.280 nan 0.000 0.488 40 T N 0.168 114.978 114.554 0.426 0.000 2.843 40 T HA 0.367 4.717 4.350 0.000 0.000 0.302 40 T C 1.218 176.030 174.700 0.187 0.000 1.232 40 T CA 0.347 62.524 62.100 0.128 0.000 1.009 40 T CB 1.169 69.802 68.868 -0.391 0.000 1.254 40 T HN 0.911 nan 8.240 nan 0.000 0.504 41 T N -0.265 114.253 114.554 -0.061 0.000 3.044 41 T HA 0.219 4.569 4.350 0.000 0.000 0.250 41 T C 1.030 175.739 174.700 0.015 0.000 1.081 41 T CA -0.228 61.900 62.100 0.047 0.000 1.040 41 T CB -0.076 68.773 68.868 -0.032 0.000 0.962 41 T HN 0.719 nan 8.240 nan 0.000 0.506 42 R N 0.953 121.406 120.500 -0.079 0.000 2.745 42 R HA 0.385 4.725 4.340 0.000 0.000 0.251 42 R C -0.293 176.006 176.300 -0.001 0.000 1.257 42 R CA -0.798 55.267 56.100 -0.059 0.000 1.102 42 R CB 0.090 30.348 30.300 -0.070 0.000 1.151 42 R HN 0.011 nan 8.270 nan 0.000 0.571 43 Q N 1.030 120.792 119.800 -0.063 0.000 2.274 43 Q HA 0.277 4.617 4.340 0.000 0.000 0.256 43 Q C -2.123 173.699 176.000 -0.298 0.000 0.927 43 Q CA -2.145 53.558 55.803 -0.167 0.000 0.939 43 Q CB 1.374 30.048 28.738 -0.107 0.000 1.201 43 Q HN 0.444 nan 8.270 nan 0.000 0.426 44 P HA 0.045 nan 4.420 nan 0.000 0.263 44 P C -0.005 177.114 177.300 -0.302 0.000 1.276 44 P CA 0.285 62.909 63.100 -0.792 0.000 0.986 44 P CB 0.241 31.423 31.700 -0.863 0.000 1.105 45 R N 4.301 124.714 120.500 -0.145 0.000 2.822 45 R HA 0.207 4.547 4.340 0.000 0.000 0.277 45 R C -1.867 174.386 176.300 -0.078 0.000 1.102 45 R CA -1.346 54.714 56.100 -0.068 0.000 1.207 45 R CB -0.754 29.543 30.300 -0.004 0.000 1.139 45 R HN 0.313 nan 8.270 nan 0.000 0.557 46 P HA 0.032 nan 4.420 nan 0.000 0.271 46 P C 0.421 177.685 177.300 -0.060 0.000 1.226 46 P CA 0.576 63.647 63.100 -0.048 0.000 0.765 46 P CB 0.838 32.521 31.700 -0.028 0.000 0.835 47 G N 2.694 111.460 108.800 -0.057 0.000 2.383 47 G HA2 -0.246 3.715 3.960 0.000 0.000 0.229 47 G HA3 -0.246 3.715 3.960 0.000 0.000 0.229 47 G C 0.069 174.880 174.900 -0.148 0.000 1.089 47 G CA -0.356 44.706 45.100 -0.062 0.000 0.640 47 G HN 0.582 nan 8.290 nan 0.000 0.510 48 E N 1.298 121.349 120.200 -0.249 0.000 2.341 48 E HA 0.329 4.679 4.350 0.000 0.000 0.256 48 E C 0.020 176.668 176.600 0.080 0.000 1.125 48 E CA 0.273 56.482 56.400 -0.319 0.000 0.939 48 E CB 1.659 31.327 29.700 -0.054 0.000 0.991 48 E HN 0.493 nan 8.360 nan 0.000 0.458 49 V N 5.234 125.312 119.914 0.274 0.000 2.427 49 V HA 0.064 4.184 4.120 0.000 0.000 0.286 49 V C 0.086 176.434 176.094 0.422 0.000 1.034 49 V CA -0.740 61.749 62.300 0.315 0.000 0.893 49 V CB 1.345 33.296 31.823 0.213 0.000 0.982 49 V HN 0.724 nan 8.190 nan 0.000 0.452 50 H N 5.512 124.789 119.070 0.345 0.000 3.070 50 H HA 0.296 4.852 4.556 0.000 0.000 0.313 50 H C 1.060 176.312 175.328 -0.127 0.000 0.997 50 H CA 1.504 57.689 56.048 0.228 0.000 1.438 50 H CB 0.900 30.829 29.762 0.279 0.000 1.455 50 H HN 1.196 nan 8.280 nan 0.000 0.575 51 G N 4.830 112.988 108.800 -1.070 0.000 2.611 51 G HA2 -0.261 3.700 3.960 0.000 0.000 0.208 51 G HA3 -0.261 3.700 3.960 0.000 0.000 0.208 51 G C 1.162 175.727 174.900 -0.558 0.000 1.201 51 G CA 0.298 44.749 45.100 -1.081 0.000 0.739 51 G HN 0.576 nan 8.290 nan 0.000 0.528 52 E N -0.063 119.987 120.200 -0.249 0.000 2.004 52 E HA 0.019 4.369 4.350 0.000 0.000 0.192 52 E C 2.082 178.541 176.600 -0.235 0.000 0.987 52 E CA 1.261 57.555 56.400 -0.177 0.000 0.822 52 E CB -0.045 29.615 29.700 -0.065 0.000 0.779 52 E HN 0.684 nan 8.360 nan 0.000 0.458 53 H N -1.887 117.139 119.070 -0.073 0.000 2.372 53 H HA 0.080 4.636 4.556 0.000 0.000 0.301 53 H C -0.117 175.007 175.328 -0.340 0.000 1.065 53 H CA 1.002 57.009 56.048 -0.068 0.000 1.364 53 H CB 0.244 30.131 29.762 0.208 0.000 1.406 53 H HN 0.075 nan 8.280 nan 0.000 0.521 54 Y N -2.262 117.865 120.300 -0.288 0.000 2.638 54 Y HA 0.270 4.820 4.550 0.000 0.000 0.335 54 Y C -1.348 174.129 175.900 -0.705 0.000 1.155 54 Y CA -1.286 56.481 58.100 -0.555 0.000 1.046 54 Y CB 1.277 39.083 38.460 -1.090 0.000 1.303 54 Y HN -0.194 nan 8.280 nan 0.000 0.460 55 F N 2.687 122.542 119.950 -0.159 0.000 2.359 55 F HA 0.377 4.904 4.527 0.000 0.000 0.355 55 F C -0.781 175.132 175.800 0.188 0.000 1.132 55 F CA -0.612 57.374 58.000 -0.023 0.000 1.246 55 F CB -0.219 38.790 39.000 0.015 0.000 1.569 55 F HN 0.183 nan 8.300 nan 0.000 0.561 56 F N 2.848 123.169 119.950 0.619 0.000 2.541 56 F HA 0.362 4.889 4.527 0.000 0.000 0.378 56 F C 0.529 176.487 175.800 0.263 0.000 1.068 56 F CA -0.535 57.678 58.000 0.354 0.000 1.199 56 F CB 0.140 39.272 39.000 0.219 0.000 1.091 56 F HN 0.099 nan 8.300 nan 0.000 0.555 57 V N 0.533 120.689 119.914 0.405 0.000 3.074 57 V HA 0.525 4.645 4.120 0.000 0.000 0.314 57 V C -0.276 175.960 176.094 0.237 0.000 1.117 57 V CA -1.437 61.034 62.300 0.285 0.000 1.014 57 V CB 1.743 33.730 31.823 0.274 0.000 1.057 57 V HN 0.583 nan 8.190 nan 0.000 0.438 58 N N 0.727 119.525 118.700 0.163 0.000 2.441 58 N HA 0.038 4.779 4.740 0.000 0.000 0.251 58 N C 0.928 176.543 175.510 0.174 0.000 1.242 58 N CA 0.537 53.671 53.050 0.140 0.000 0.898 58 N CB 0.519 39.061 38.487 0.091 0.000 1.100 58 N HN 1.113 nan 8.380 nan 0.000 0.443 59 H N 1.315 120.424 119.070 0.064 0.000 2.492 59 H HA -0.120 4.437 4.556 0.000 0.000 0.296 59 H C 0.660 176.006 175.328 0.029 0.000 1.095 59 H CA 1.835 57.897 56.048 0.023 0.000 1.281 59 H CB 0.409 30.165 29.762 -0.010 0.000 1.374 59 H HN 0.551 nan 8.280 nan 0.000 0.545 60 D N 0.073 120.474 120.400 0.002 0.000 2.149 60 D HA -0.100 4.540 4.640 0.000 0.000 0.206 60 D C 1.905 178.186 176.300 -0.033 0.000 0.967 60 D CA 0.988 54.960 54.000 -0.047 0.000 0.848 60 D CB -0.091 40.719 40.800 0.016 0.000 0.998 60 D HN 0.596 nan 8.370 nan 0.000 0.474 61 E N 0.187 120.402 120.200 0.024 0.000 2.118 61 E HA -0.178 4.172 4.350 0.000 0.000 0.195 61 E C 1.920 178.538 176.600 0.031 0.000 0.992 61 E CA 0.576 56.989 56.400 0.021 0.000 0.804 61 E CB -0.151 29.577 29.700 0.046 0.000 0.741 61 E HN 0.155 nan 8.360 nan 0.000 0.458 62 F N 1.731 121.650 119.950 -0.052 0.000 2.134 62 F HA -0.158 4.369 4.527 0.000 0.000 0.299 62 F C 2.104 177.833 175.800 -0.117 0.000 1.097 62 F CA 1.453 59.443 58.000 -0.018 0.000 1.264 62 F CB 0.068 39.016 39.000 -0.087 0.000 1.001 62 F HN -0.193 nan 8.300 nan 0.000 0.479 63 K N -0.013 120.380 120.400 -0.010 0.000 2.097 63 K HA -0.172 4.148 4.320 0.000 0.000 0.205 63 K C 1.950 178.513 176.600 -0.062 0.000 1.050 63 K CA 1.674 57.891 56.287 -0.117 0.000 0.938 63 K CB -0.162 32.186 32.500 -0.253 0.000 0.718 63 K HN 0.376 nan 8.250 nan 0.000 0.442 64 E N 0.427 120.590 120.200 -0.063 0.000 2.051 64 E HA -0.217 4.133 4.350 0.000 0.000 0.192 64 E C 2.015 178.551 176.600 -0.106 0.000 0.991 64 E CA 1.393 57.748 56.400 -0.074 0.000 0.799 64 E CB -0.132 29.523 29.700 -0.075 0.000 0.748 64 E HN 0.232 nan 8.360 nan 0.000 0.449 65 M N 0.423 119.930 119.600 -0.155 0.000 2.159 65 M HA -0.135 4.345 4.480 0.000 0.000 0.263 65 M C 2.157 178.329 176.300 -0.213 0.000 1.063 65 M CA 1.304 56.407 55.300 -0.328 0.000 1.110 65 M CB -0.058 32.164 32.600 -0.631 0.000 1.374 65 M HN 0.087 nan 8.290 nan 0.000 0.411 66 I N -1.196 119.370 120.570 -0.006 0.000 2.315 66 I HA -0.269 3.901 4.170 0.000 0.000 0.248 66 I C 2.609 178.721 176.117 -0.009 0.000 1.117 66 I CA 1.241 62.545 61.300 0.006 0.000 1.404 66 I CB -0.554 37.454 38.000 0.013 0.000 1.071 66 I HN 0.353 nan 8.210 nan 0.000 0.419 67 S N 2.288 117.971 115.700 -0.029 0.000 2.343 67 S HA -0.191 4.280 4.470 0.000 0.000 0.219 67 S C 1.856 176.434 174.600 -0.036 0.000 1.033 67 S CA 1.061 59.246 58.200 -0.025 0.000 1.014 67 S CB -0.246 62.934 63.200 -0.034 0.000 0.915 67 S HN 0.489 nan 8.310 nan 0.000 0.435 68 R N 1.158 121.615 120.500 -0.071 0.000 2.547 68 R HA 0.304 4.645 4.340 0.000 0.000 0.258 68 R C -0.088 176.159 176.300 -0.088 0.000 1.115 68 R CA 0.419 56.473 56.100 -0.076 0.000 1.152 68 R CB -0.779 29.464 30.300 -0.095 0.000 1.221 68 R HN 0.256 nan 8.270 nan 0.000 0.539 69 D N 0.797 121.158 120.400 -0.066 0.000 2.740 69 D HA -0.205 4.436 4.640 0.000 0.000 0.231 69 D C 0.380 176.614 176.300 -0.110 0.000 1.194 69 D CA 0.921 54.893 54.000 -0.047 0.000 0.673 69 D CB -0.502 40.291 40.800 -0.013 0.000 0.995 69 D HN 0.587 nan 8.370 nan 0.000 0.411 70 A N 0.438 123.119 122.820 -0.231 0.000 2.220 70 A HA 0.201 4.521 4.320 0.000 0.000 0.211 70 A C 0.682 178.005 177.584 -0.434 0.000 1.176 70 A CA 0.053 51.868 52.037 -0.371 0.000 0.834 70 A CB 0.278 18.961 19.000 -0.527 0.000 0.868 70 A HN 0.207 nan 8.150 nan 0.000 0.488 71 F N -1.368 118.489 119.950 -0.156 0.000 2.377 71 F HA 0.448 4.975 4.527 0.000 0.000 0.328 71 F C 1.029 176.827 175.800 -0.003 0.000 1.094 71 F CA -0.784 57.149 58.000 -0.111 0.000 1.093 71 F CB 1.254 40.145 39.000 -0.180 0.000 1.214 71 F HN -0.031 nan 8.300 nan 0.000 0.518 72 L N 0.703 122.093 121.223 0.278 0.000 2.357 72 L HA 0.176 4.516 4.340 0.000 0.000 0.211 72 L C -0.146 176.833 176.870 0.181 0.000 1.075 72 L CA 1.014 55.952 54.840 0.163 0.000 0.830 72 L CB -0.313 41.809 42.059 0.104 0.000 0.996 72 L HN 0.751 nan 8.230 nan 0.000 0.467 73 E N -1.349 118.997 120.200 0.244 0.000 2.390 73 E HA 0.473 4.823 4.350 0.000 0.000 0.280 73 E C -1.071 175.675 176.600 0.244 0.000 0.992 73 E CA -0.831 55.678 56.400 0.182 0.000 0.790 73 E CB 1.079 30.820 29.700 0.068 0.000 1.248 73 E HN 0.165 nan 8.360 nan 0.000 0.447 74 H N -0.269 118.800 119.070 -0.002 0.000 2.987 74 H HA 0.911 5.467 4.556 0.000 0.000 0.316 74 H C -1.517 173.839 175.328 0.047 0.000 1.380 74 H CA -0.656 55.389 56.048 -0.005 0.000 1.160 74 H CB 0.646 30.336 29.762 -0.121 0.000 1.865 74 H HN 1.142 nan 8.280 nan 0.000 0.521 75 A N 0.724 123.632 122.820 0.146 0.000 2.524 75 A HA 0.514 4.834 4.320 0.000 0.000 0.303 75 A C -1.332 176.308 177.584 0.093 0.000 1.195 75 A CA -0.415 51.659 52.037 0.062 0.000 0.651 75 A CB 1.710 20.700 19.000 -0.017 0.000 1.323 75 A HN 0.817 nan 8.150 nan 0.000 0.479 76 E N -0.165 120.013 120.200 -0.037 0.000 2.179 76 E HA 0.638 4.988 4.350 0.000 0.000 0.275 76 E C -1.701 174.877 176.600 -0.037 0.000 0.945 76 E CA -0.458 55.821 56.400 -0.202 0.000 0.792 76 E CB 1.744 31.238 29.700 -0.344 0.000 1.125 76 E HN 0.549 nan 8.360 nan 0.000 0.397 77 V N 6.390 126.345 119.914 0.067 0.000 2.686 77 V HA 0.216 4.336 4.120 0.000 0.000 0.306 77 V C -0.287 175.994 176.094 0.313 0.000 1.065 77 V CA -0.564 61.836 62.300 0.166 0.000 0.894 77 V CB 1.248 33.099 31.823 0.046 0.000 1.004 77 V HN 0.900 nan 8.190 nan 0.000 0.424 78 F N 4.489 124.427 119.950 -0.020 0.000 2.863 78 F HA -0.217 4.310 4.527 0.000 0.000 0.223 78 F C 0.867 176.660 175.800 -0.013 0.000 1.034 78 F CA 1.080 59.073 58.000 -0.013 0.000 0.805 78 F CB -1.159 37.838 39.000 -0.004 0.000 0.658 78 F HN 1.141 nan 8.300 nan 0.000 0.815 79 G N -0.119 108.539 108.800 -0.237 0.000 2.799 79 G HA2 -0.263 3.698 3.960 0.000 0.000 0.200 79 G HA3 -0.263 3.698 3.960 0.000 0.000 0.200 79 G C 0.127 174.808 174.900 -0.366 0.000 1.206 79 G CA -0.025 44.879 45.100 -0.327 0.000 0.827 79 G HN 0.690 nan 8.290 nan 0.000 0.511 80 N N -0.526 117.960 118.700 -0.357 0.000 2.381 80 N HA 0.636 5.377 4.740 0.000 0.000 0.289 80 N C -0.854 174.346 175.510 -0.517 0.000 1.288 80 N CA 0.104 52.940 53.050 -0.357 0.000 0.960 80 N CB 0.262 38.530 38.487 -0.364 0.000 1.116 80 N HN 0.333 nan 8.380 nan 0.000 0.557 81 Y N -0.604 119.387 120.300 -0.514 0.000 2.376 81 Y HA 0.437 4.987 4.550 0.000 0.000 0.340 81 Y C -1.160 174.325 175.900 -0.692 0.000 0.965 81 Y CA -0.527 57.184 58.100 -0.649 0.000 1.078 81 Y CB 1.058 38.750 38.460 -1.280 0.000 1.193 81 Y HN 0.359 nan 8.280 nan 0.000 0.452 82 Y N 0.980 121.318 120.300 0.064 0.000 2.425 82 Y HA 0.797 5.347 4.550 0.000 0.000 0.344 82 Y C 0.344 176.414 175.900 0.284 0.000 0.969 82 Y CA -1.244 57.009 58.100 0.256 0.000 1.052 82 Y CB 2.517 41.096 38.460 0.199 0.000 1.215 82 Y HN 0.690 nan 8.280 nan 0.000 0.451 83 G N 0.121 109.144 108.800 0.371 0.000 2.646 83 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 83 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 83 G C -1.587 173.396 174.900 0.139 0.000 1.445 83 G CA -1.009 44.099 45.100 0.014 0.000 0.814 83 G HN 0.334 nan 8.290 nan 0.000 0.495 84 T N 0.976 115.666 114.554 0.227 0.000 2.747 84 T HA 0.401 4.751 4.350 0.000 0.000 0.301 84 T C 0.709 175.609 174.700 0.333 0.000 0.952 84 T CA 0.025 62.278 62.100 0.255 0.000 0.983 84 T CB 1.062 70.030 68.868 0.167 0.000 0.930 84 T HN 0.627 nan 8.240 nan 0.000 0.494 85 S N 3.045 118.858 115.700 0.187 0.000 2.457 85 S HA 0.064 4.534 4.470 0.000 0.000 0.294 85 S C 1.589 176.112 174.600 -0.128 0.000 1.201 85 S CA -0.560 57.590 58.200 -0.083 0.000 1.112 85 S CB 0.038 63.081 63.200 -0.262 0.000 1.018 85 S HN 0.700 nan 8.310 nan 0.000 0.511 86 R N 3.512 123.921 120.500 -0.153 0.000 2.148 86 R HA -0.054 4.286 4.340 0.000 0.000 0.223 86 R C 2.015 178.225 176.300 -0.150 0.000 1.088 86 R CA 1.266 57.294 56.100 -0.120 0.000 0.985 86 R CB -0.138 30.098 30.300 -0.107 0.000 0.880 86 R HN 0.875 nan 8.270 nan 0.000 0.451 87 E N 0.282 120.356 120.200 -0.210 0.000 2.051 87 E HA -0.194 4.156 4.350 0.000 0.000 0.192 87 E C 1.713 178.201 176.600 -0.187 0.000 0.991 87 E CA 1.297 57.579 56.400 -0.197 0.000 0.799 87 E CB -0.089 29.470 29.700 -0.235 0.000 0.748 87 E HN 0.401 nan 8.360 nan 0.000 0.449 88 A N 0.894 123.560 122.820 -0.258 0.000 1.883 88 A HA -0.194 4.126 4.320 0.000 0.000 0.217 88 A C 2.129 179.649 177.584 -0.107 0.000 1.186 88 A CA 1.487 53.381 52.037 -0.238 0.000 0.624 88 A CB -0.599 18.172 19.000 -0.381 0.000 0.822 88 A HN 0.301 nan 8.150 nan 0.000 0.444 89 I N 0.013 120.530 120.570 -0.087 0.000 2.142 89 I HA -0.225 3.946 4.170 0.000 0.000 0.240 89 I C 2.411 178.502 176.117 -0.042 0.000 1.078 89 I CA 1.899 63.174 61.300 -0.042 0.000 1.343 89 I CB -0.505 37.476 38.000 -0.031 0.000 1.046 89 I HN 0.423 nan 8.210 nan 0.000 0.405 90 E N -0.446 119.717 120.200 -0.061 0.000 2.153 90 E HA -0.271 4.079 4.350 0.000 0.000 0.194 90 E C 2.195 178.769 176.600 -0.043 0.000 0.988 90 E CA 0.915 57.282 56.400 -0.054 0.000 0.811 90 E CB -0.158 29.501 29.700 -0.068 0.000 0.746 90 E HN 0.540 nan 8.360 nan 0.000 0.466 91 Q N 0.197 119.969 119.800 -0.047 0.000 2.096 91 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 91 Q C 2.311 178.306 176.000 -0.008 0.000 0.982 91 Q CA 1.423 57.208 55.803 -0.030 0.000 0.850 91 Q CB 0.134 28.852 28.738 -0.035 0.000 0.901 91 Q HN 0.197 nan 8.270 nan 0.000 0.422 92 V N 0.851 120.764 119.914 -0.001 0.000 2.283 92 V HA -0.245 3.875 4.120 0.000 0.000 0.243 92 V C 2.250 178.357 176.094 0.021 0.000 1.039 92 V CA 1.353 63.665 62.300 0.020 0.000 1.016 92 V CB -0.591 31.251 31.823 0.031 0.000 0.650 92 V HN 0.343 nan 8.190 nan 0.000 0.449 93 L N 0.614 121.842 121.223 0.009 0.000 2.129 93 L HA -0.214 4.126 4.340 0.000 0.000 0.212 93 L C 2.704 179.578 176.870 0.006 0.000 1.087 93 L CA 1.553 56.397 54.840 0.006 0.000 0.757 93 L CB -0.894 41.157 42.059 -0.012 0.000 0.896 93 L HN 0.385 nan 8.230 nan 0.000 0.434 94 A N 0.098 122.917 122.820 -0.001 0.000 1.972 94 A HA -0.193 4.127 4.320 0.000 0.000 0.219 94 A C 2.311 179.901 177.584 0.010 0.000 1.169 94 A CA 2.036 54.072 52.037 -0.001 0.000 0.635 94 A CB -0.841 18.154 19.000 -0.009 0.000 0.810 94 A HN 0.523 nan 8.150 nan 0.000 0.446 95 T N -4.007 110.558 114.554 0.019 0.000 3.194 95 T HA 0.381 4.731 4.350 0.000 0.000 0.251 95 T C 1.267 175.992 174.700 0.042 0.000 1.132 95 T CA 1.019 63.137 62.100 0.030 0.000 1.028 95 T CB -0.336 68.556 68.868 0.040 0.000 0.976 95 T HN 1.716 nan 8.240 nan 0.000 0.535 96 G N 0.483 109.306 108.800 0.038 0.000 2.147 96 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 96 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 96 G C -0.026 174.915 174.900 0.068 0.000 1.005 96 G CA 0.003 45.131 45.100 0.047 0.000 0.713 96 G HN 0.707 nan 8.290 nan 0.000 0.515 97 V N 0.749 120.704 119.914 0.070 0.000 2.539 97 V HA 0.450 4.570 4.120 0.000 0.000 0.292 97 V C 0.268 176.416 176.094 0.091 0.000 1.045 97 V CA -0.879 61.472 62.300 0.086 0.000 0.945 97 V CB 1.655 33.527 31.823 0.082 0.000 0.993 97 V HN 0.239 nan 8.190 nan 0.000 0.464 98 D N 2.437 122.917 120.400 0.132 0.000 2.302 98 D HA 0.438 5.079 4.640 0.000 0.000 0.248 98 D C -0.400 176.011 176.300 0.186 0.000 1.094 98 D CA 0.092 54.197 54.000 0.175 0.000 0.897 98 D CB 1.812 42.793 40.800 0.301 0.000 1.200 98 D HN 0.231 nan 8.370 nan 0.000 0.429 99 V N 2.643 122.624 119.914 0.112 0.000 2.604 99 V HA 0.391 4.511 4.120 0.000 0.000 0.305 99 V C -0.594 175.522 176.094 0.037 0.000 1.043 99 V CA -0.778 61.593 62.300 0.119 0.000 0.888 99 V CB 1.371 33.229 31.823 0.058 0.000 0.995 99 V HN 0.332 nan 8.190 nan 0.000 0.429 100 F N 4.468 124.488 119.950 0.116 0.000 2.426 100 F HA 0.582 5.109 4.527 0.000 0.000 0.348 100 F C -0.059 175.791 175.800 0.083 0.000 1.124 100 F CA -0.399 57.671 58.000 0.116 0.000 1.008 100 F CB 1.560 40.595 39.000 0.058 0.000 1.139 100 F HN 0.222 nan 8.300 nan 0.000 0.452 101 L N 4.326 125.670 121.223 0.201 0.000 2.324 101 L HA 0.336 4.676 4.340 0.000 0.000 0.274 101 L C -0.722 176.243 176.870 0.158 0.000 1.012 101 L CA -0.617 54.312 54.840 0.149 0.000 0.859 101 L CB 0.667 42.788 42.059 0.104 0.000 1.224 101 L HN 0.445 nan 8.230 nan 0.000 0.429 102 D N 6.483 126.963 120.400 0.134 0.000 2.374 102 D HA 0.365 5.005 4.640 0.000 0.000 0.240 102 D C -0.472 175.883 176.300 0.091 0.000 1.229 102 D CA 0.130 54.195 54.000 0.107 0.000 0.895 102 D CB 0.220 41.064 40.800 0.073 0.000 1.046 102 D HN 0.412 nan 8.370 nan 0.000 0.498 103 I N -0.279 120.355 120.570 0.107 0.000 3.191 103 I HA 0.475 4.645 4.170 0.000 0.000 0.313 103 I C -0.118 176.070 176.117 0.118 0.000 1.193 103 I CA -1.204 60.151 61.300 0.093 0.000 0.968 103 I CB 1.743 39.795 38.000 0.086 0.000 1.262 103 I HN 0.039 nan 8.210 nan 0.000 0.456 104 D N 2.063 122.508 120.400 0.075 0.000 2.398 104 D HA -0.027 4.613 4.640 0.000 0.000 0.247 104 D C 0.986 177.369 176.300 0.139 0.000 1.227 104 D CA -0.520 53.544 54.000 0.108 0.000 0.980 104 D CB 0.645 41.431 40.800 -0.024 0.000 1.106 104 D HN 0.953 nan 8.370 nan 0.000 0.493 105 W N -0.012 121.406 121.300 0.196 0.000 2.392 105 W HA -0.146 4.514 4.660 0.000 0.000 0.279 105 W C 1.377 177.887 176.519 -0.016 0.000 1.225 105 W CA 0.347 57.789 57.345 0.162 0.000 1.233 105 W CB -0.969 28.542 29.460 0.084 0.000 1.122 105 W HN 0.371 nan 8.180 nan 0.000 0.561 106 Q N 0.966 120.150 119.800 -1.027 0.000 1.967 106 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 106 Q C 2.821 178.602 176.000 -0.364 0.000 0.985 106 Q CA 2.105 57.354 55.803 -0.923 0.000 0.839 106 Q CB -0.987 27.183 28.738 -0.947 0.000 0.906 106 Q HN 0.405 nan 8.270 nan 0.000 0.423 107 G N 0.739 109.393 108.800 -0.244 0.000 2.475 107 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 107 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 107 G C 1.452 176.332 174.900 -0.033 0.000 1.125 107 G CA 1.093 46.136 45.100 -0.094 0.000 0.755 107 G HN 0.426 nan 8.290 nan 0.000 0.565 108 A N 0.704 123.522 122.820 -0.003 0.000 1.849 108 A HA -0.187 4.133 4.320 0.000 0.000 0.217 108 A C 2.331 179.900 177.584 -0.025 0.000 1.202 108 A CA 2.146 54.204 52.037 0.034 0.000 0.629 108 A CB -0.697 18.369 19.000 0.110 0.000 0.834 108 A HN 0.435 nan 8.150 nan 0.000 0.447 109 Q N -0.771 119.007 119.800 -0.037 0.000 2.112 109 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 109 Q C 2.330 178.312 176.000 -0.031 0.000 0.987 109 Q CA 1.875 57.657 55.803 -0.036 0.000 0.858 109 Q CB -0.266 28.465 28.738 -0.011 0.000 0.905 109 Q HN 0.768 nan 8.270 nan 0.000 0.420 110 Q N -0.074 119.702 119.800 -0.040 0.000 2.197 110 Q HA -0.176 4.165 4.340 0.000 0.000 0.207 110 Q C 1.969 177.975 176.000 0.009 0.000 0.984 110 Q CA 1.146 56.939 55.803 -0.016 0.000 0.869 110 Q CB -0.050 28.674 28.738 -0.024 0.000 0.906 110 Q HN 0.503 nan 8.270 nan 0.000 0.426 111 I N -0.583 119.991 120.570 0.006 0.000 2.494 111 I HA -0.123 4.047 4.170 0.000 0.000 0.250 111 I C 2.178 178.293 176.117 -0.004 0.000 1.112 111 I CA 0.347 61.654 61.300 0.013 0.000 1.438 111 I CB -0.277 37.738 38.000 0.024 0.000 1.111 111 I HN 0.068 nan 8.210 nan 0.000 0.431 112 R N 0.724 121.213 120.500 -0.019 0.000 2.185 112 R HA -0.265 4.076 4.340 0.000 0.000 0.247 112 R C 2.229 178.518 176.300 -0.017 0.000 1.159 112 R CA 1.660 57.743 56.100 -0.029 0.000 0.988 112 R CB -0.240 30.026 30.300 -0.057 0.000 0.871 112 R HN 0.355 nan 8.270 nan 0.000 0.458 113 Q N 1.126 120.918 119.800 -0.012 0.000 1.969 113 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 113 Q C 1.253 177.249 176.000 -0.007 0.000 0.978 113 Q CA 1.798 57.597 55.803 -0.006 0.000 0.830 113 Q CB 0.162 28.900 28.738 -0.000 0.000 0.896 113 Q HN 0.148 nan 8.270 nan 0.000 0.431 114 K N -0.901 119.496 120.400 -0.004 0.000 2.459 114 K HA 0.136 4.457 4.320 0.000 0.000 0.193 114 K C -0.064 176.519 176.600 -0.029 0.000 1.030 114 K CA 0.196 56.476 56.287 -0.013 0.000 1.026 114 K CB 0.494 32.994 32.500 -0.001 0.000 0.809 114 K HN 0.203 nan 8.250 nan 0.000 0.504 115 M N 1.579 121.166 119.600 -0.021 0.000 2.720 115 M HA 0.157 4.637 4.480 0.000 0.000 0.250 115 M C -2.301 174.000 176.300 0.001 0.000 1.280 115 M CA -1.631 53.653 55.300 -0.026 0.000 0.579 115 M CB 1.231 33.817 32.600 -0.023 0.000 1.469 115 M HN -0.168 nan 8.290 nan 0.000 0.416 116 P HA -0.076 nan 4.420 nan 0.000 0.230 116 P C 0.797 178.194 177.300 0.162 0.000 1.158 116 P CA 1.317 64.459 63.100 0.070 0.000 0.769 116 P CB 0.148 31.895 31.700 0.078 0.000 0.807 117 H N 0.073 119.109 119.070 -0.056 0.000 2.535 117 H HA 0.325 4.881 4.556 0.000 0.000 0.273 117 H C 1.064 176.335 175.328 -0.095 0.000 0.983 117 H CA -0.174 55.835 56.048 -0.066 0.000 1.238 117 H CB -0.680 29.045 29.762 -0.062 0.000 1.412 117 H HN 0.107 nan 8.280 nan 0.000 0.562 118 A N 1.396 124.228 122.820 0.019 0.000 2.445 118 A HA 0.356 4.676 4.320 0.000 0.000 0.242 118 A C 0.344 177.879 177.584 -0.083 0.000 1.075 118 A CA -0.259 51.730 52.037 -0.080 0.000 0.777 118 A CB 0.381 19.341 19.000 -0.066 0.000 1.013 118 A HN 0.303 nan 8.150 nan 0.000 0.493 119 R N 0.777 121.194 120.500 -0.138 0.000 2.732 119 R HA 0.600 4.940 4.340 0.000 0.000 0.278 119 R C -0.666 175.707 176.300 0.122 0.000 0.976 119 R CA -0.382 55.714 56.100 -0.008 0.000 0.963 119 R CB 1.851 32.184 30.300 0.056 0.000 1.150 119 R HN 0.829 nan 8.270 nan 0.000 0.478 120 S N 1.627 117.465 115.700 0.230 0.000 2.502 120 S HA 0.604 5.074 4.470 0.000 0.000 0.304 120 S C -0.187 174.759 174.600 0.577 0.000 1.097 120 S CA -0.848 57.587 58.200 0.391 0.000 1.045 120 S CB 1.024 64.383 63.200 0.265 0.000 1.019 120 S HN 0.475 nan 8.310 nan 0.000 0.481 121 I N 2.898 123.796 120.570 0.547 0.000 2.433 121 I HA 0.524 4.694 4.170 0.000 0.000 0.292 121 I C -1.191 175.072 176.117 0.243 0.000 1.001 121 I CA -0.711 60.841 61.300 0.421 0.000 1.119 121 I CB 1.731 39.909 38.000 0.297 0.000 1.289 121 I HN 0.688 nan 8.210 nan 0.000 0.438 122 F N 6.800 126.736 119.950 -0.024 0.000 2.493 122 F HA 0.630 5.157 4.527 0.000 0.000 0.329 122 F C -0.746 175.000 175.800 -0.090 0.000 1.126 122 F CA -0.609 57.248 58.000 -0.239 0.000 0.937 122 F CB 1.243 39.976 39.000 -0.446 0.000 1.146 122 F HN 0.175 nan 8.300 nan 0.000 0.442 123 I N 6.355 126.665 120.570 -0.433 0.000 2.377 123 I HA 0.399 4.569 4.170 0.000 0.000 0.293 123 I C -0.767 175.217 176.117 -0.222 0.000 0.987 123 I CA -0.203 60.960 61.300 -0.227 0.000 1.185 123 I CB 1.451 39.335 38.000 -0.193 0.000 1.341 123 I HN 0.423 nan 8.210 nan 0.000 0.455 124 L N 7.311 128.508 121.223 -0.043 0.000 2.333 124 L HA 0.641 4.982 4.340 0.000 0.000 0.269 124 L C -2.285 174.571 176.870 -0.023 0.000 1.010 124 L CA -1.888 52.952 54.840 0.000 0.000 0.818 124 L CB 2.100 44.177 42.059 0.029 0.000 1.306 124 L HN 0.344 nan 8.230 nan 0.000 0.430 125 P HA 0.163 nan 4.420 nan 0.000 0.274 125 P C -2.331 174.961 177.300 -0.012 0.000 1.231 125 P CA -1.422 61.672 63.100 -0.011 0.000 0.790 125 P CB 0.400 32.098 31.700 -0.004 0.000 0.951 126 P HA -0.040 nan 4.420 nan 0.000 0.229 126 P C 0.176 177.469 177.300 -0.012 0.000 1.160 126 P CA 0.935 64.029 63.100 -0.011 0.000 0.777 126 P CB 0.236 31.933 31.700 -0.005 0.000 0.814 127 S N -2.876 112.818 115.700 -0.009 0.000 2.627 127 S HA 0.303 4.773 4.470 0.000 0.000 0.268 127 S C 0.525 175.122 174.600 -0.005 0.000 1.130 127 S CA -0.840 57.355 58.200 -0.009 0.000 0.819 127 S CB 1.464 64.660 63.200 -0.007 0.000 1.100 127 S HN -0.172 nan 8.310 nan 0.000 0.465 128 K N 0.156 120.553 120.400 -0.004 0.000 2.057 128 K HA 0.170 4.490 4.320 0.000 0.000 0.206 128 K C 1.776 178.376 176.600 -0.000 0.000 1.050 128 K CA 1.545 57.831 56.287 -0.001 0.000 0.935 128 K CB -0.500 31.999 32.500 -0.001 0.000 0.715 128 K HN 0.653 nan 8.250 nan 0.000 0.439 129 I N 0.933 121.502 120.570 -0.001 0.000 2.163 129 I HA -0.271 3.899 4.170 0.000 0.000 0.243 129 I C 2.350 178.467 176.117 -0.000 0.000 1.085 129 I CA 1.415 62.715 61.300 -0.001 0.000 1.347 129 I CB -0.202 37.797 38.000 -0.002 0.000 1.044 129 I HN 0.264 nan 8.210 nan 0.000 0.408 130 E N 0.957 121.157 120.200 -0.001 0.000 2.106 130 E HA -0.215 4.135 4.350 0.000 0.000 0.192 130 E C 1.950 178.551 176.600 0.001 0.000 0.984 130 E CA 1.010 57.411 56.400 0.000 0.000 0.806 130 E CB -0.224 29.476 29.700 0.001 0.000 0.750 130 E HN 0.291 nan 8.360 nan 0.000 0.458 131 L N 1.323 122.547 121.223 0.002 0.000 2.017 131 L HA -0.160 4.180 4.340 0.000 0.000 0.208 131 L C 1.997 178.870 176.870 0.003 0.000 1.073 131 L CA 2.478 57.320 54.840 0.003 0.000 0.745 131 L CB -0.998 41.065 42.059 0.006 0.000 0.894 131 L HN 0.314 nan 8.230 nan 0.000 0.432 132 D N -0.475 119.926 120.400 0.003 0.000 2.127 132 D HA -0.327 4.314 4.640 0.000 0.000 0.190 132 D C 2.268 178.568 176.300 0.001 0.000 1.000 132 D CA 1.906 55.907 54.000 0.003 0.000 0.839 132 D CB -0.158 40.643 40.800 0.002 0.000 0.955 132 D HN 0.382 nan 8.370 nan 0.000 0.446 133 R N 0.258 120.758 120.500 -0.000 0.000 2.103 133 R HA -0.136 4.204 4.340 0.000 0.000 0.242 133 R C 2.744 179.043 176.300 -0.003 0.000 1.142 133 R CA 1.318 57.417 56.100 -0.002 0.000 0.960 133 R CB -0.045 30.254 30.300 -0.003 0.000 0.858 133 R HN 0.192 nan 8.270 nan 0.000 0.439 134 R N 0.011 120.510 120.500 -0.002 0.000 2.092 134 R HA -0.072 4.268 4.340 0.000 0.000 0.231 134 R C 2.409 178.707 176.300 -0.003 0.000 1.119 134 R CA 1.195 57.294 56.100 -0.002 0.000 0.970 134 R CB -0.249 30.052 30.300 0.001 0.000 0.864 134 R HN 0.268 nan 8.270 nan 0.000 0.440 135 L N 0.292 121.514 121.223 -0.001 0.000 2.093 135 L HA -0.137 4.203 4.340 0.000 0.000 0.208 135 L C 2.152 179.020 176.870 -0.003 0.000 1.085 135 L CA 1.206 56.046 54.840 -0.000 0.000 0.755 135 L CB -0.230 41.831 42.059 0.004 0.000 0.904 135 L HN 0.106 nan 8.230 nan 0.000 0.435 136 R N 0.204 120.703 120.500 -0.003 0.000 2.357 136 R HA -0.039 4.301 4.340 0.000 0.000 0.202 136 R C 1.628 177.924 176.300 -0.007 0.000 1.047 136 R CA 0.395 56.492 56.100 -0.004 0.000 1.034 136 R CB -0.559 29.739 30.300 -0.004 0.000 0.875 136 R HN 0.514 nan 8.270 nan 0.000 0.473 137 G N 1.858 110.653 108.800 -0.009 0.000 2.669 137 G HA2 -0.458 3.502 3.960 0.000 0.000 0.365 137 G HA3 -0.458 3.502 3.960 0.000 0.000 0.365 137 G C 0.969 175.862 174.900 -0.013 0.000 1.119 137 G CA 1.222 46.315 45.100 -0.012 0.000 0.908 137 G HN 0.320 nan 8.290 nan 0.000 0.615 138 R N 2.264 122.757 120.500 -0.012 0.000 2.275 138 R HA 0.319 4.659 4.340 0.000 0.000 0.199 138 R C 2.068 178.362 176.300 -0.010 0.000 0.989 138 R CA 1.718 57.810 56.100 -0.012 0.000 1.016 138 R CB -0.693 29.600 30.300 -0.012 0.000 0.918 138 R HN 2.051 nan 8.270 nan 0.000 0.473 139 G N 0.175 108.969 108.800 -0.008 0.000 2.132 139 G HA2 -0.271 3.689 3.960 0.000 0.000 0.234 139 G HA3 -0.271 3.689 3.960 0.000 0.000 0.234 139 G C -0.362 174.535 174.900 -0.006 0.000 0.989 139 G CA 0.290 45.386 45.100 -0.007 0.000 0.676 139 G HN 0.443 nan 8.290 nan 0.000 0.522 140 Q N 0.649 120.445 119.800 -0.006 0.000 2.943 140 Q HA 0.468 4.808 4.340 0.000 0.000 0.327 140 Q C -1.130 174.867 176.000 -0.005 0.000 0.937 140 Q CA -0.442 55.358 55.803 -0.005 0.000 0.914 140 Q CB 1.240 29.974 28.738 -0.006 0.000 1.339 140 Q HN 0.340 nan 8.270 nan 0.000 0.417 141 D N 0.446 120.844 120.400 -0.004 0.000 2.756 141 D HA 0.171 4.811 4.640 0.000 0.000 0.226 141 D C -0.484 175.815 176.300 -0.002 0.000 1.186 141 D CA -0.365 53.633 54.000 -0.003 0.000 0.845 141 D CB 2.058 42.855 40.800 -0.004 0.000 1.610 141 D HN 0.321 nan 8.370 nan 0.000 0.465 142 S N 0.796 116.496 115.700 -0.001 0.000 2.549 142 S HA 0.047 4.517 4.470 0.000 0.000 0.283 142 S C 1.107 175.707 174.600 0.001 0.000 1.320 142 S CA -0.359 57.841 58.200 0.000 0.000 1.058 142 S CB 1.313 64.513 63.200 0.001 0.000 0.882 142 S HN 0.324 nan 8.310 nan 0.000 0.498 143 E N 2.038 122.239 120.200 0.001 0.000 2.333 143 E HA -0.182 4.168 4.350 0.000 0.000 0.200 143 E C 1.147 177.749 176.600 0.004 0.000 1.010 143 E CA 1.341 57.742 56.400 0.002 0.000 0.841 143 E CB -0.069 29.632 29.700 0.002 0.000 0.757 143 E HN 0.816 nan 8.360 nan 0.000 0.508 144 E N -0.422 119.781 120.200 0.004 0.000 2.250 144 E HA -0.027 4.323 4.350 0.000 0.000 0.192 144 E C 2.032 178.635 176.600 0.006 0.000 0.986 144 E CA 0.153 56.557 56.400 0.006 0.000 0.849 144 E CB 0.143 29.846 29.700 0.006 0.000 0.797 144 E HN -0.022 nan 8.360 nan 0.000 0.482 145 V N 1.189 121.106 119.914 0.004 0.000 2.667 145 V HA -0.153 3.967 4.120 0.000 0.000 0.252 145 V C 1.804 177.901 176.094 0.004 0.000 1.065 145 V CA 0.903 63.205 62.300 0.004 0.000 1.083 145 V CB -0.271 31.553 31.823 0.001 0.000 0.692 145 V HN 0.289 nan 8.190 nan 0.000 0.468 146 I N 0.806 121.379 120.570 0.004 0.000 2.233 146 I HA -0.125 4.045 4.170 0.000 0.000 0.243 146 I C 2.697 178.819 176.117 0.008 0.000 1.093 146 I CA 1.837 63.140 61.300 0.005 0.000 1.380 146 I CB -1.559 36.443 38.000 0.003 0.000 1.067 146 I HN 0.303 nan 8.210 nan 0.000 0.413 147 A N 0.539 123.364 122.820 0.008 0.000 1.972 147 A HA -0.227 4.093 4.320 0.000 0.000 0.219 147 A C 2.425 180.018 177.584 0.015 0.000 1.169 147 A CA 1.608 53.651 52.037 0.011 0.000 0.635 147 A CB -0.524 18.481 19.000 0.009 0.000 0.810 147 A HN 0.364 nan 8.150 nan 0.000 0.446 148 K N -0.609 119.800 120.400 0.015 0.000 2.148 148 K HA -0.065 4.255 4.320 0.000 0.000 0.204 148 K C 2.237 178.851 176.600 0.024 0.000 1.050 148 K CA 0.958 57.257 56.287 0.019 0.000 0.942 148 K CB -0.101 32.409 32.500 0.017 0.000 0.724 148 K HN 0.406 nan 8.250 nan 0.000 0.446 149 R N -0.215 120.297 120.500 0.019 0.000 2.093 149 R HA -0.049 4.291 4.340 0.000 0.000 0.224 149 R C 2.248 178.564 176.300 0.027 0.000 1.101 149 R CA 1.130 57.243 56.100 0.021 0.000 0.979 149 R CB -0.185 30.122 30.300 0.013 0.000 0.877 149 R HN 0.196 nan 8.270 nan 0.000 0.441 150 M N 0.726 120.339 119.600 0.022 0.000 2.229 150 M HA 0.001 4.482 4.480 0.000 0.000 0.264 150 M C 1.954 178.271 176.300 0.028 0.000 1.063 150 M CA 1.469 56.782 55.300 0.022 0.000 1.114 150 M CB -0.100 32.509 32.600 0.015 0.000 1.387 150 M HN 0.070 nan 8.290 nan 0.000 0.420 151 A N -0.467 122.370 122.820 0.028 0.000 1.897 151 A HA -0.197 4.124 4.320 0.000 0.000 0.215 151 A C 2.171 179.783 177.584 0.048 0.000 1.181 151 A CA 1.751 53.807 52.037 0.032 0.000 0.620 151 A CB -0.915 18.103 19.000 0.030 0.000 0.821 151 A HN 0.690 nan 8.150 nan 0.000 0.443 152 Q N -0.592 119.243 119.800 0.057 0.000 2.170 152 Q HA -0.119 4.222 4.340 0.000 0.000 0.203 152 Q C 2.128 178.188 176.000 0.100 0.000 0.976 152 Q CA 1.432 57.285 55.803 0.084 0.000 0.858 152 Q CB -0.309 28.473 28.738 0.074 0.000 0.907 152 Q HN 0.639 nan 8.270 nan 0.000 0.433 153 A N -0.322 122.543 122.820 0.076 0.000 1.855 153 A HA -0.128 4.193 4.320 0.000 0.000 0.215 153 A C 2.164 179.803 177.584 0.091 0.000 1.191 153 A CA 1.494 53.580 52.037 0.083 0.000 0.613 153 A CB -0.785 18.248 19.000 0.055 0.000 0.829 153 A HN 0.284 nan 8.150 nan 0.000 0.442 154 V N 0.162 120.112 119.914 0.059 0.000 2.469 154 V HA -0.262 3.858 4.120 0.000 0.000 0.251 154 V C 2.993 179.093 176.094 0.011 0.000 1.064 154 V CA 1.894 64.216 62.300 0.036 0.000 1.066 154 V CB -1.406 30.426 31.823 0.015 0.000 0.667 154 V HN 0.616 nan 8.190 nan 0.000 0.461 155 A N 0.099 122.935 122.820 0.026 0.000 1.877 155 A HA -0.256 4.064 4.320 0.000 0.000 0.216 155 A C 2.227 179.806 177.584 -0.008 0.000 1.186 155 A CA 2.034 54.067 52.037 -0.007 0.000 0.620 155 A CB -0.510 18.539 19.000 0.082 0.000 0.822 155 A HN 0.529 nan 8.150 nan 0.000 0.443 156 E N -0.663 119.631 120.200 0.157 0.000 2.150 156 E HA -0.048 4.302 4.350 0.000 0.000 0.193 156 E C 1.716 178.525 176.600 0.348 0.000 0.985 156 E CA 0.910 57.497 56.400 0.312 0.000 0.814 156 E CB -0.202 29.702 29.700 0.340 0.000 0.752 156 E HN 0.549 nan 8.360 nan 0.000 0.466 157 M N -0.389 119.354 119.600 0.238 0.000 2.581 157 M HA 0.080 4.560 4.480 0.000 0.000 0.224 157 M C 0.425 176.780 176.300 0.092 0.000 1.171 157 M CA 0.339 55.806 55.300 0.279 0.000 0.993 157 M CB 0.350 33.063 32.600 0.188 0.000 1.685 157 M HN 0.012 nan 8.290 nan 0.000 0.479 158 S N -1.990 113.655 115.700 -0.093 0.000 2.604 158 S HA 0.179 4.649 4.470 0.000 0.000 0.235 158 S C 0.688 175.005 174.600 -0.471 0.000 1.043 158 S CA -0.298 57.756 58.200 -0.243 0.000 0.997 158 S CB 0.218 63.209 63.200 -0.349 0.000 0.956 158 S HN 0.477 nan 8.310 nan 0.000 0.535 159 H N 1.188 120.092 119.070 -0.277 0.000 2.660 159 H HA 0.146 4.702 4.556 0.000 0.000 0.310 159 H C 1.076 176.274 175.328 -0.217 0.000 1.080 159 H CA -0.008 55.893 56.048 -0.245 0.000 1.145 159 H CB -0.345 29.320 29.762 -0.162 0.000 1.432 159 H HN 0.651 nan 8.280 nan 0.000 0.542 160 Y N -0.365 119.692 120.300 -0.404 0.000 2.337 160 Y HA 0.197 4.747 4.550 0.000 0.000 0.293 160 Y C 2.184 177.981 175.900 -0.172 0.000 1.123 160 Y CA 0.601 58.274 58.100 -0.711 0.000 1.201 160 Y CB -0.314 37.660 38.460 -0.810 0.000 1.011 160 Y HN 0.076 nan 8.280 nan 0.000 0.545 161 A N 1.131 123.524 122.820 -0.711 0.000 2.067 161 A HA -0.120 4.200 4.320 0.000 0.000 0.219 161 A C 1.955 179.477 177.584 -0.104 0.000 1.158 161 A CA 1.270 53.065 52.037 -0.403 0.000 0.661 161 A CB -0.709 17.955 19.000 -0.560 0.000 0.801 161 A HN 0.630 nan 8.150 nan 0.000 0.452 162 E N -1.479 118.686 120.200 -0.057 0.000 2.333 162 E HA -0.129 4.221 4.350 0.000 0.000 0.198 162 E C -0.463 176.064 176.600 -0.121 0.000 1.007 162 E CA 0.461 56.811 56.400 -0.084 0.000 0.845 162 E CB -0.121 29.509 29.700 -0.116 0.000 0.766 162 E HN 0.768 nan 8.360 nan 0.000 0.507 163 Y N 0.314 120.620 120.300 0.011 0.000 2.403 163 Y HA 0.063 4.613 4.550 0.000 0.000 0.323 163 Y C 1.266 177.186 175.900 0.032 0.000 1.226 163 Y CA -0.809 57.339 58.100 0.080 0.000 1.235 163 Y CB 0.869 39.447 38.460 0.196 0.000 1.248 163 Y HN -0.185 nan 8.280 nan 0.000 0.489 164 D N 0.264 120.757 120.400 0.155 0.000 2.110 164 D HA -0.108 4.532 4.640 0.000 0.000 0.202 164 D C -0.427 175.746 176.300 -0.211 0.000 0.975 164 D CA 1.640 55.569 54.000 -0.119 0.000 0.839 164 D CB -0.012 40.628 40.800 -0.267 0.000 0.996 164 D HN 0.405 nan 8.370 nan 0.000 0.464 165 Y N -0.544 119.885 120.300 0.215 0.000 2.509 165 Y HA 0.501 5.051 4.550 0.000 0.000 0.341 165 Y C -0.318 175.696 175.900 0.190 0.000 1.038 165 Y CA -1.221 56.982 58.100 0.172 0.000 1.089 165 Y CB 1.934 40.483 38.460 0.149 0.000 1.241 165 Y HN -0.234 nan 8.280 nan 0.000 0.468 166 L N 3.830 125.239 121.223 0.310 0.000 2.404 166 L HA 0.592 4.932 4.340 0.000 0.000 0.272 166 L C -1.540 175.414 176.870 0.139 0.000 0.980 166 L CA -0.342 54.629 54.840 0.218 0.000 0.836 166 L CB 0.855 43.011 42.059 0.163 0.000 1.238 166 L HN 0.534 nan 8.230 nan 0.000 0.408 167 I N 5.569 126.198 120.570 0.098 0.000 2.336 167 I HA 0.358 4.528 4.170 0.000 0.000 0.292 167 I C -0.481 175.639 176.117 0.004 0.000 0.991 167 I CA -0.950 60.367 61.300 0.028 0.000 1.227 167 I CB 1.804 39.795 38.000 -0.015 0.000 1.366 167 I HN 0.227 nan 8.210 nan 0.000 0.466 168 V N 5.870 125.779 119.914 -0.008 0.000 2.353 168 V HA 0.123 4.243 4.120 0.000 0.000 0.264 168 V C 0.419 176.494 176.094 -0.032 0.000 1.049 168 V CA -0.525 61.763 62.300 -0.019 0.000 0.896 168 V CB 0.882 32.694 31.823 -0.019 0.000 1.025 168 V HN 0.633 nan 8.190 nan 0.000 0.475 169 N N 4.196 122.874 118.700 -0.037 0.000 2.663 169 N HA 0.050 4.791 4.740 0.000 0.000 0.250 169 N C 0.433 175.937 175.510 -0.011 0.000 1.129 169 N CA 0.167 53.193 53.050 -0.040 0.000 0.995 169 N CB 0.635 39.093 38.487 -0.048 0.000 1.324 169 N HN 0.680 nan 8.380 nan 0.000 0.512 170 D N 1.022 121.417 120.400 -0.009 0.000 2.454 170 D HA -0.051 4.589 4.640 0.000 0.000 0.247 170 D C -0.527 175.789 176.300 0.026 0.000 1.143 170 D CA 0.660 54.664 54.000 0.006 0.000 0.972 170 D CB -0.039 40.761 40.800 -0.000 0.000 1.070 170 D HN 0.476 nan 8.370 nan 0.000 0.433 171 D N -0.028 120.384 120.400 0.020 0.000 2.317 171 D HA -0.055 4.586 4.640 0.000 0.000 0.252 171 D C 0.998 177.334 176.300 0.061 0.000 1.174 171 D CA -0.364 53.664 54.000 0.047 0.000 0.866 171 D CB 0.576 41.392 40.800 0.026 0.000 1.127 171 D HN 0.019 nan 8.370 nan 0.000 0.467 172 F N 4.026 123.958 119.950 -0.029 0.000 2.091 172 F HA -0.248 4.279 4.527 0.000 0.000 0.299 172 F C 1.786 177.563 175.800 -0.037 0.000 1.103 172 F CA 1.620 59.599 58.000 -0.035 0.000 1.228 172 F CB 0.234 39.213 39.000 -0.035 0.000 0.984 172 F HN 0.414 nan 8.300 nan 0.000 0.477 173 D N -0.588 119.885 120.400 0.121 0.000 2.117 173 D HA -0.143 4.497 4.640 0.000 0.000 0.197 173 D C 2.198 178.452 176.300 -0.078 0.000 0.987 173 D CA 1.944 55.956 54.000 0.020 0.000 0.829 173 D CB -0.202 40.643 40.800 0.074 0.000 0.961 173 D HN 0.322 nan 8.370 nan 0.000 0.460 174 T N 0.820 115.340 114.554 -0.057 0.000 2.708 174 T HA -0.129 4.221 4.350 0.000 0.000 0.266 174 T C 2.052 176.682 174.700 -0.116 0.000 1.037 174 T CA 1.512 63.572 62.100 -0.067 0.000 1.146 174 T CB -0.278 68.567 68.868 -0.040 0.000 0.865 174 T HN 0.171 nan 8.240 nan 0.000 0.435 175 A N 1.280 124.000 122.820 -0.165 0.000 1.933 175 A HA -0.016 4.305 4.320 0.000 0.000 0.218 175 A C 2.247 179.666 177.584 -0.275 0.000 1.175 175 A CA 1.295 53.205 52.037 -0.212 0.000 0.628 175 A CB -0.763 18.088 19.000 -0.249 0.000 0.814 175 A HN 0.403 nan 8.150 nan 0.000 0.444 176 L N -0.355 120.641 121.223 -0.377 0.000 2.156 176 L HA -0.053 4.287 4.340 0.000 0.000 0.208 176 L C 2.347 179.093 176.870 -0.207 0.000 1.095 176 L CA 2.633 57.265 54.840 -0.347 0.000 0.770 176 L CB -0.995 40.821 42.059 -0.404 0.000 0.914 176 L HN 0.348 nan 8.230 nan 0.000 0.439 177 T N -0.517 113.942 114.554 -0.157 0.000 2.746 177 T HA -0.152 4.198 4.350 0.000 0.000 0.267 177 T C 1.495 176.130 174.700 -0.108 0.000 1.039 177 T CA 1.462 63.497 62.100 -0.109 0.000 1.142 177 T CB -0.322 68.500 68.868 -0.076 0.000 0.866 177 T HN 0.382 nan 8.240 nan 0.000 0.444 178 D N 0.946 121.278 120.400 -0.113 0.000 2.104 178 D HA -0.070 4.570 4.640 0.000 0.000 0.194 178 D C 2.066 178.288 176.300 -0.130 0.000 0.994 178 D CA 0.797 54.736 54.000 -0.103 0.000 0.830 178 D CB -0.392 40.356 40.800 -0.087 0.000 0.959 178 D HN 0.179 nan 8.370 nan 0.000 0.452 179 L N 1.216 122.350 121.223 -0.149 0.000 2.046 179 L HA -0.135 4.205 4.340 0.000 0.000 0.208 179 L C 2.049 178.822 176.870 -0.162 0.000 1.077 179 L CA 1.711 56.457 54.840 -0.156 0.000 0.747 179 L CB -0.206 41.753 42.059 -0.167 0.000 0.896 179 L HN -0.130 nan 8.230 nan 0.000 0.432 180 K N -1.475 118.837 120.400 -0.148 0.000 2.097 180 K HA -0.120 4.201 4.320 0.000 0.000 0.205 180 K C 1.891 178.427 176.600 -0.107 0.000 1.050 180 K CA 1.736 57.949 56.287 -0.124 0.000 0.938 180 K CB -0.303 32.133 32.500 -0.107 0.000 0.718 180 K HN 0.375 nan 8.250 nan 0.000 0.442 181 T N 1.889 116.379 114.554 -0.106 0.000 2.652 181 T HA -0.147 4.203 4.350 0.000 0.000 0.267 181 T C 1.904 176.534 174.700 -0.116 0.000 1.039 181 T CA 1.344 63.391 62.100 -0.088 0.000 1.153 181 T CB -0.266 68.557 68.868 -0.075 0.000 0.863 181 T HN 0.130 nan 8.240 nan 0.000 0.428 182 I N 0.997 121.448 120.570 -0.198 0.000 2.118 182 I HA -0.203 3.967 4.170 0.000 0.000 0.241 182 I C 2.307 178.302 176.117 -0.203 0.000 1.070 182 I CA 1.129 62.236 61.300 -0.322 0.000 1.327 182 I CB -0.520 37.138 38.000 -0.570 0.000 1.034 182 I HN 0.189 nan 8.210 nan 0.000 0.405 183 I N 0.568 121.016 120.570 -0.203 0.000 2.151 183 I HA -0.323 3.847 4.170 0.000 0.000 0.243 183 I C 2.665 178.770 176.117 -0.019 0.000 1.080 183 I CA 1.709 62.929 61.300 -0.133 0.000 1.339 183 I CB -1.419 36.510 38.000 -0.119 0.000 1.039 183 I HN 0.321 nan 8.210 nan 0.000 0.409 184 R N 0.796 121.278 120.500 -0.031 0.000 2.073 184 R HA -0.125 4.215 4.340 0.000 0.000 0.234 184 R C 2.388 178.702 176.300 0.023 0.000 1.134 184 R CA 1.666 57.767 56.100 0.002 0.000 0.952 184 R CB -0.182 30.113 30.300 -0.009 0.000 0.850 184 R HN 0.337 nan 8.270 nan 0.000 0.433 185 A N 0.964 123.791 122.820 0.011 0.000 1.933 185 A HA -0.150 4.170 4.320 0.000 0.000 0.218 185 A C 1.892 179.517 177.584 0.068 0.000 1.175 185 A CA 1.402 53.461 52.037 0.036 0.000 0.628 185 A CB -0.354 18.665 19.000 0.031 0.000 0.814 185 A HN 0.355 nan 8.150 nan 0.000 0.444 186 E N -0.139 120.113 120.200 0.087 0.000 2.106 186 E HA -0.130 4.220 4.350 0.000 0.000 0.192 186 E C 2.049 178.710 176.600 0.102 0.000 0.984 186 E CA 0.782 57.258 56.400 0.127 0.000 0.806 186 E CB -0.251 29.578 29.700 0.216 0.000 0.750 186 E HN 0.590 nan 8.360 nan 0.000 0.458 187 R N 0.184 120.739 120.500 0.091 0.000 2.280 187 R HA 0.070 4.410 4.340 0.000 0.000 0.207 187 R C 1.862 178.206 176.300 0.074 0.000 1.043 187 R CA 0.247 56.395 56.100 0.079 0.000 1.006 187 R CB 0.047 30.390 30.300 0.072 0.000 0.885 187 R HN 0.105 nan 8.270 nan 0.000 0.467 188 L N 0.479 121.744 121.223 0.070 0.000 2.628 188 L HA 0.126 4.466 4.340 0.000 0.000 0.229 188 L C 0.437 177.345 176.870 0.062 0.000 1.137 188 L CA -0.163 54.718 54.840 0.068 0.000 0.909 188 L CB 0.058 42.151 42.059 0.056 0.000 1.137 188 L HN -0.019 nan 8.230 nan 0.000 0.470 189 R N 0.134 120.671 120.500 0.062 0.000 2.643 189 R HA -0.005 4.335 4.340 0.000 0.000 0.270 189 R C 1.075 177.404 176.300 0.048 0.000 1.061 189 R CA -0.180 55.950 56.100 0.051 0.000 1.107 189 R CB 0.739 31.067 30.300 0.047 0.000 0.999 189 R HN -0.010 nan 8.270 nan 0.000 0.460 190 M N 2.322 121.945 119.600 0.038 0.000 2.073 190 M HA -0.234 4.247 4.480 0.000 0.000 0.258 190 M C 1.726 178.049 176.300 0.038 0.000 1.070 190 M CA 2.012 57.334 55.300 0.037 0.000 1.103 190 M CB -0.434 32.182 32.600 0.026 0.000 1.321 190 M HN 0.672 nan 8.290 nan 0.000 0.405 191 S N -0.053 115.664 115.700 0.028 0.000 2.389 191 S HA -0.282 4.188 4.470 0.000 0.000 0.229 191 S C 2.097 176.716 174.600 0.032 0.000 1.048 191 S CA 2.014 60.229 58.200 0.025 0.000 1.117 191 S CB -0.728 62.482 63.200 0.016 0.000 1.020 191 S HN 0.552 nan 8.310 nan 0.000 0.430 192 R N 0.433 120.955 120.500 0.037 0.000 2.153 192 R HA 0.059 4.399 4.340 0.000 0.000 0.218 192 R C 2.396 178.721 176.300 0.042 0.000 1.072 192 R CA 0.651 56.772 56.100 0.036 0.000 0.990 192 R CB -0.040 30.284 30.300 0.041 0.000 0.889 192 R HN 0.380 nan 8.270 nan 0.000 0.452 193 Q N 0.154 119.995 119.800 0.069 0.000 2.187 193 Q HA -0.127 4.213 4.340 0.000 0.000 0.199 193 Q C 1.680 177.759 176.000 0.132 0.000 0.957 193 Q CA 0.984 56.863 55.803 0.127 0.000 0.857 193 Q CB 0.065 28.892 28.738 0.149 0.000 0.929 193 Q HN 0.237 nan 8.270 nan 0.000 0.453 194 K N 0.691 121.139 120.400 0.080 0.000 2.097 194 K HA -0.235 4.086 4.320 0.000 0.000 0.206 194 K C 2.066 178.697 176.600 0.050 0.000 1.049 194 K CA 1.403 57.730 56.287 0.065 0.000 0.933 194 K CB 0.191 32.717 32.500 0.043 0.000 0.717 194 K HN -0.010 nan 8.250 nan 0.000 0.442 195 Q N 0.916 120.734 119.800 0.031 0.000 1.967 195 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 195 Q C 2.052 178.040 176.000 -0.020 0.000 0.985 195 Q CA 1.880 57.687 55.803 0.008 0.000 0.839 195 Q CB -0.216 28.525 28.738 0.005 0.000 0.906 195 Q HN 0.201 nan 8.270 nan 0.000 0.423 196 R N -1.380 119.079 120.500 -0.068 0.000 2.152 196 R HA -0.130 4.210 4.340 0.000 0.000 0.232 196 R C 0.565 176.686 176.300 -0.299 0.000 1.117 196 R CA 1.550 57.531 56.100 -0.199 0.000 0.981 196 R CB -0.074 30.056 30.300 -0.283 0.000 0.870 196 R HN 0.475 nan 8.270 nan 0.000 0.451 197 H N -0.584 118.496 119.070 0.015 0.000 2.486 197 H HA 0.087 4.644 4.556 0.000 0.000 0.284 197 H C 0.656 175.990 175.328 0.010 0.000 1.103 197 H CA -0.319 55.737 56.048 0.012 0.000 1.089 197 H CB 0.544 30.314 29.762 0.013 0.000 1.603 197 H HN 0.219 nan 8.280 nan 0.000 0.557 198 D N 1.359 121.805 120.400 0.077 0.000 2.106 198 D HA -0.216 4.424 4.640 0.000 0.000 0.191 198 D C 2.264 178.594 176.300 0.050 0.000 0.997 198 D CA 1.459 55.491 54.000 0.053 0.000 0.834 198 D CB 0.260 41.076 40.800 0.026 0.000 0.956 198 D HN 0.477 nan 8.370 nan 0.000 0.448 199 A N 0.893 123.740 122.820 0.045 0.000 1.883 199 A HA -0.183 4.138 4.320 0.000 0.000 0.217 199 A C 2.322 179.933 177.584 0.045 0.000 1.186 199 A CA 1.747 53.806 52.037 0.037 0.000 0.624 199 A CB -0.974 18.044 19.000 0.029 0.000 0.822 199 A HN 0.395 nan 8.150 nan 0.000 0.444 200 L N 0.155 121.420 121.223 0.070 0.000 2.012 200 L HA -0.141 4.200 4.340 0.000 0.000 0.210 200 L C 2.169 179.061 176.870 0.036 0.000 1.073 200 L CA 1.996 56.870 54.840 0.058 0.000 0.748 200 L CB -0.503 41.604 42.059 0.081 0.000 0.891 200 L HN 0.445 nan 8.230 nan 0.000 0.431 201 I N -0.878 119.720 120.570 0.047 0.000 2.493 201 I HA -0.239 3.932 4.170 0.000 0.000 0.254 201 I C 2.273 178.402 176.117 0.021 0.000 1.160 201 I CA 0.963 62.280 61.300 0.029 0.000 1.445 201 I CB -0.497 37.526 38.000 0.039 0.000 1.086 201 I HN 0.270 nan 8.210 nan 0.000 0.433 202 S N 1.009 116.723 115.700 0.024 0.000 2.344 202 S HA -0.151 4.319 4.470 0.000 0.000 0.217 202 S C 2.003 176.610 174.600 0.013 0.000 1.033 202 S CA 1.075 59.285 58.200 0.017 0.000 1.017 202 S CB -0.215 62.995 63.200 0.017 0.000 0.941 202 S HN 0.314 nan 8.310 nan 0.000 0.430 203 K N 1.407 121.815 120.400 0.013 0.000 2.074 203 K HA -0.045 4.276 4.320 0.000 0.000 0.209 203 K C 2.076 178.680 176.600 0.006 0.000 1.048 203 K CA 1.012 57.305 56.287 0.010 0.000 0.926 203 K CB -0.951 31.556 32.500 0.011 0.000 0.713 203 K HN 0.369 nan 8.250 nan 0.000 0.444 204 L N 0.305 121.531 121.223 0.005 0.000 2.046 204 L HA -0.153 4.187 4.340 0.000 0.000 0.208 204 L C 2.033 178.904 176.870 0.001 0.000 1.077 204 L CA 0.990 55.831 54.840 0.001 0.000 0.747 204 L CB -0.328 41.729 42.059 -0.004 0.000 0.896 204 L HN 0.083 nan 8.230 nan 0.000 0.432 205 L N -0.223 121.002 121.223 0.004 0.000 2.645 205 L HA 0.185 4.525 4.340 0.000 0.000 0.234 205 L C 1.408 178.281 176.870 0.004 0.000 1.165 205 L CA -0.632 54.210 54.840 0.004 0.000 0.944 205 L CB -0.574 41.488 42.059 0.005 0.000 1.149 205 L HN 0.135 nan 8.230 nan 0.000 0.446 206 A N 0.000 122.822 122.820 0.004 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 52.039 52.037 0.004 0.000 0.836 206 A CB 0.000 19.002 19.000 0.003 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486