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 3iyw_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPSSV SGTPGQRVTI ScSGSSSNIG SNTVNWYQQL PGTAPKLLIY DATA SEQUENCE GNNQRPSGVP DRFSGSKSGT SASLAISGLQ SEDEADYYcA AWDDSLNGPV DATA SEQUENCE FGGGTKLTVL GAAAGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG DATA SEQUENCE AVTVAWKADS SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS DATA SEQUENCE cQVTHEGSTV EKTVAPTECS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.027 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 2 S N 0.201 115.926 115.700 0.042 0.000 2.550 2 S HA 0.043 4.513 4.470 0.000 0.000 0.285 2 S C 1.320 175.945 174.600 0.041 0.000 1.326 2 S CA 0.395 58.628 58.200 0.055 0.000 1.037 2 S CB 0.940 64.195 63.200 0.092 0.000 0.838 2 S HN 0.163 nan 8.310 nan 0.000 0.519 3 V N 1.940 121.874 119.914 0.033 0.000 2.453 3 V HA 0.015 4.135 4.120 0.000 0.000 0.247 3 V C 0.929 177.028 176.094 0.008 0.000 1.048 3 V CA 1.266 63.570 62.300 0.006 0.000 1.049 3 V CB -0.874 30.934 31.823 -0.025 0.000 0.672 3 V HN 0.670 nan 8.190 nan 0.000 0.457 4 L N -0.119 121.118 121.223 0.023 0.000 2.322 4 L HA 0.449 4.789 4.340 0.000 0.000 0.279 4 L C -0.106 176.790 176.870 0.043 0.000 1.036 4 L CA -0.119 54.732 54.840 0.019 0.000 0.807 4 L CB 1.486 43.542 42.059 -0.006 0.000 1.226 4 L HN -0.022 nan 8.230 nan 0.000 0.433 5 T N 2.209 116.787 114.554 0.040 0.000 2.758 5 T HA 0.434 4.784 4.350 0.000 0.000 0.285 5 T C -0.376 174.364 174.700 0.067 0.000 0.981 5 T CA -0.576 61.555 62.100 0.052 0.000 0.965 5 T CB 1.230 70.123 68.868 0.042 0.000 0.927 5 T HN 0.495 nan 8.240 nan 0.000 0.448 6 Q N 2.807 122.653 119.800 0.078 0.000 2.387 6 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 6 Q C -2.429 173.616 176.000 0.075 0.000 1.089 6 Q CA -2.443 53.418 55.803 0.098 0.000 0.824 6 Q CB 1.682 30.491 28.738 0.118 0.000 1.367 6 Q HN 0.398 nan 8.270 nan 0.000 0.443 7 P HA -0.062 nan 4.420 nan 0.000 0.268 7 P C 0.272 177.599 177.300 0.045 0.000 1.205 7 P CA 0.182 63.313 63.100 0.051 0.000 0.771 7 P CB 1.020 32.746 31.700 0.044 0.000 0.858 8 S N 1.069 116.790 115.700 0.035 0.000 2.402 8 S HA -0.032 4.438 4.470 0.000 0.000 0.229 8 S C 0.911 175.529 174.600 0.029 0.000 1.021 8 S CA 0.706 58.924 58.200 0.030 0.000 0.974 8 S CB -0.326 62.891 63.200 0.028 0.000 0.800 8 S HN 0.654 nan 8.310 nan 0.000 0.484 9 S N -0.480 115.236 115.700 0.027 0.000 2.546 9 S HA 0.662 5.132 4.470 0.000 0.000 0.272 9 S C -1.367 173.244 174.600 0.020 0.000 1.140 9 S CA -0.638 57.577 58.200 0.025 0.000 0.920 9 S CB 1.872 65.081 63.200 0.014 0.000 1.083 9 S HN 0.217 nan 8.310 nan 0.000 0.476 10 V N 3.548 123.474 119.914 0.021 0.000 2.789 10 V HA 0.853 4.973 4.120 0.000 0.000 0.311 10 V C -0.353 175.745 176.094 0.007 0.000 1.073 10 V CA -0.520 61.783 62.300 0.004 0.000 0.921 10 V CB 2.117 33.932 31.823 -0.014 0.000 1.009 10 V HN 1.085 nan 8.190 nan 0.000 0.426 11 S N 2.228 117.927 115.700 -0.003 0.000 2.570 11 S HA 1.002 5.472 4.470 0.000 0.000 0.286 11 S C -0.417 174.181 174.600 -0.003 0.000 1.099 11 S CA -0.166 58.037 58.200 0.005 0.000 0.913 11 S CB 2.311 65.512 63.200 0.002 0.000 1.085 11 S HN 1.463 nan 8.310 nan 0.000 0.480 12 G N 0.585 109.389 108.800 0.007 0.000 2.660 12 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 12 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 12 G C -0.686 174.224 174.900 0.018 0.000 1.432 12 G CA -0.264 44.835 45.100 -0.001 0.000 0.807 12 G HN 1.152 nan 8.290 nan 0.000 0.485 13 T N -0.712 113.849 114.554 0.011 0.000 2.918 13 T HA 0.675 5.025 4.350 0.000 0.000 0.283 13 T C -2.742 171.963 174.700 0.008 0.000 1.001 13 T CA -1.744 60.368 62.100 0.021 0.000 1.041 13 T CB 1.757 70.635 68.868 0.018 0.000 1.028 13 T HN 0.236 nan 8.240 nan 0.000 0.511 14 P HA 0.267 nan 4.420 nan 0.000 0.262 14 P C 1.162 178.455 177.300 -0.013 0.000 1.182 14 P CA 1.207 64.308 63.100 0.002 0.000 0.761 14 P CB 0.187 31.892 31.700 0.007 0.000 0.795 15 G N 1.608 110.391 108.800 -0.027 0.000 2.234 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 15 G C 0.261 175.133 174.900 -0.047 0.000 0.997 15 G CA 0.307 45.385 45.100 -0.036 0.000 0.623 15 G HN 0.740 nan 8.290 nan 0.000 0.514 16 Q N 0.266 120.039 119.800 -0.045 0.000 2.316 16 Q HA 0.663 5.003 4.340 0.000 0.000 0.215 16 Q C 0.314 176.267 176.000 -0.077 0.000 1.020 16 Q CA -0.599 55.173 55.803 -0.052 0.000 0.970 16 Q CB 0.866 29.581 28.738 -0.039 0.000 1.187 16 Q HN 0.443 nan 8.270 nan 0.000 0.546 17 R N 0.639 121.091 120.500 -0.079 0.000 2.407 17 R HA 0.504 4.844 4.340 0.000 0.000 0.303 17 R C -1.007 175.234 176.300 -0.099 0.000 0.981 17 R CA -0.529 55.509 56.100 -0.104 0.000 0.905 17 R CB 1.395 31.638 30.300 -0.095 0.000 1.099 17 R HN 0.629 nan 8.270 nan 0.000 0.459 18 V N 0.080 119.917 119.914 -0.127 0.000 3.001 18 V HA 0.760 4.880 4.120 0.000 0.000 0.314 18 V C -0.515 175.490 176.094 -0.148 0.000 1.099 18 V CA -0.689 61.540 62.300 -0.119 0.000 0.989 18 V CB 1.878 33.631 31.823 -0.116 0.000 1.040 18 V HN 0.947 nan 8.190 nan 0.000 0.434 19 T N 0.020 114.500 114.554 -0.124 0.000 2.906 19 T HA 0.819 5.169 4.350 0.000 0.000 0.295 19 T C -0.791 173.839 174.700 -0.117 0.000 1.061 19 T CA -0.613 61.404 62.100 -0.138 0.000 1.000 19 T CB 1.785 70.597 68.868 -0.093 0.000 1.103 19 T HN 0.792 nan 8.240 nan 0.000 0.486 20 I N 2.746 123.231 120.570 -0.141 0.000 2.439 20 I HA 0.367 4.537 4.170 0.000 0.000 0.285 20 I C 0.449 176.620 176.117 0.090 0.000 1.021 20 I CA -0.887 60.387 61.300 -0.044 0.000 1.091 20 I CB 2.160 40.107 38.000 -0.088 0.000 1.242 20 I HN 0.931 nan 8.210 nan 0.000 0.439 21 S N 4.342 120.125 115.700 0.138 0.000 2.632 21 S HA 0.542 5.012 4.470 0.000 0.000 0.271 21 S C -0.430 174.334 174.600 0.273 0.000 1.260 21 S CA -0.613 57.701 58.200 0.190 0.000 1.010 21 S CB 1.942 65.207 63.200 0.108 0.000 0.965 21 S HN 0.758 nan 8.310 nan 0.000 0.534 22 c N 3.151 121.897 118.600 0.244 0.000 2.679 22 c HA 0.697 5.267 4.570 0.000 0.000 0.354 22 c C -0.280 173.862 174.090 0.087 0.000 1.067 22 c CA -0.247 56.172 56.329 0.149 0.000 1.317 22 c CB -0.100 42.455 42.510 0.075 0.000 1.843 22 c HN 1.076 nan 8.230 nan 0.000 0.459 23 S N 4.445 120.181 115.700 0.061 0.000 2.475 23 S HA 0.924 5.394 4.470 0.000 0.000 0.298 23 S C 0.167 174.781 174.600 0.024 0.000 1.119 23 S CA 0.169 58.395 58.200 0.044 0.000 1.085 23 S CB 1.786 65.013 63.200 0.043 0.000 1.028 23 S HN 1.349 nan 8.310 nan 0.000 0.489 24 G N 1.347 110.158 108.800 0.018 0.000 3.247 24 G HA2 0.787 4.747 3.960 0.000 0.000 0.199 24 G HA3 0.787 4.747 3.960 0.000 0.000 0.199 24 G C -0.530 174.375 174.900 0.009 0.000 1.172 24 G CA -0.212 44.892 45.100 0.006 0.000 0.844 24 G HN 1.434 nan 8.290 nan 0.000 0.619 25 S N -2.029 113.674 115.700 0.005 0.000 2.732 25 S HA 0.515 4.985 4.470 0.000 0.000 0.293 25 S C 1.287 175.893 174.600 0.011 0.000 1.159 25 S CA 0.736 58.940 58.200 0.007 0.000 0.847 25 S CB 1.225 64.427 63.200 0.002 0.000 1.169 25 S HN 1.352 nan 8.310 nan 0.000 0.501 26 S N 0.723 116.431 115.700 0.013 0.000 2.442 26 S HA -0.104 4.366 4.470 0.000 0.000 0.236 26 S C 1.781 176.394 174.600 0.022 0.000 1.007 26 S CA 1.256 59.467 58.200 0.018 0.000 0.965 26 S CB -1.063 62.147 63.200 0.017 0.000 0.773 26 S HN 1.181 nan 8.310 nan 0.000 0.504 27 S N 2.251 117.961 115.700 0.016 0.000 2.496 27 S HA 0.018 4.488 4.470 0.000 0.000 0.224 27 S C 1.202 175.817 174.600 0.025 0.000 0.996 27 S CA 0.480 58.692 58.200 0.020 0.000 0.927 27 S CB -0.505 62.697 63.200 0.004 0.000 0.774 27 S HN 0.829 nan 8.310 nan 0.000 0.524 28 N N 1.751 120.458 118.700 0.012 0.000 2.683 28 N HA 0.322 5.062 4.740 0.000 0.000 0.220 28 N C 1.417 176.943 175.510 0.027 0.000 1.163 28 N CA 0.014 53.071 53.050 0.012 0.000 1.149 28 N CB -0.730 37.737 38.487 -0.032 0.000 1.495 28 N HN 0.175 nan 8.380 nan 0.000 0.550 29 I N 0.851 121.427 120.570 0.010 0.000 2.264 29 I HA -0.144 4.026 4.170 0.000 0.000 0.248 29 I C 2.325 178.460 176.117 0.030 0.000 1.111 29 I CA 1.652 62.963 61.300 0.018 0.000 1.382 29 I CB -0.880 37.127 38.000 0.012 0.000 1.060 29 I HN 0.539 nan 8.210 nan 0.000 0.418 30 G N -0.196 108.620 108.800 0.027 0.000 2.432 30 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 30 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 30 G C 1.713 176.632 174.900 0.033 0.000 1.135 30 G CA 1.100 46.217 45.100 0.029 0.000 0.767 30 G HN 0.404 nan 8.290 nan 0.000 0.550 31 S N -0.455 115.269 115.700 0.040 0.000 2.514 31 S HA 0.171 4.641 4.470 0.000 0.000 0.223 31 S C 0.566 175.197 174.600 0.051 0.000 1.046 31 S CA -0.325 57.902 58.200 0.045 0.000 0.914 31 S CB 0.298 63.530 63.200 0.055 0.000 0.807 31 S HN 0.473 nan 8.310 nan 0.000 0.497 32 N N 0.874 119.612 118.700 0.062 0.000 2.312 32 N HA 0.415 5.155 4.740 0.000 0.000 0.296 32 N C -0.777 174.769 175.510 0.060 0.000 1.193 32 N CA -0.600 52.493 53.050 0.072 0.000 0.773 32 N CB 1.484 40.050 38.487 0.132 0.000 1.435 32 N HN 0.070 nan 8.380 nan 0.000 0.484 33 T N -1.603 112.986 114.554 0.058 0.000 2.898 33 T HA 0.333 4.683 4.350 0.000 0.000 0.301 33 T C 0.096 174.825 174.700 0.049 0.000 1.049 33 T CA -0.597 61.536 62.100 0.056 0.000 1.095 33 T CB 0.573 69.479 68.868 0.063 0.000 0.976 33 T HN 0.074 nan 8.240 nan 0.000 0.539 34 V N 2.824 122.762 119.914 0.041 0.000 2.472 34 V HA 0.412 4.532 4.120 0.000 0.000 0.290 34 V C 0.065 176.155 176.094 -0.007 0.000 1.037 34 V CA -0.952 61.336 62.300 -0.020 0.000 0.908 34 V CB 1.230 33.031 31.823 -0.037 0.000 0.985 34 V HN 0.982 nan 8.190 nan 0.000 0.454 35 N N 2.530 121.172 118.700 -0.098 0.000 2.404 35 N HA 0.666 5.406 4.740 0.000 0.000 0.297 35 N C -1.602 173.757 175.510 -0.251 0.000 1.163 35 N CA -0.637 52.365 53.050 -0.080 0.000 0.864 35 N CB 1.785 40.222 38.487 -0.084 0.000 1.247 35 N HN 0.567 nan 8.380 nan 0.000 0.510 36 W N 0.761 121.984 121.300 -0.128 0.000 2.819 36 W HA 0.461 5.121 4.660 0.000 0.000 0.337 36 W C -1.150 175.239 176.519 -0.215 0.000 1.077 36 W CA -0.475 56.863 57.345 -0.012 0.000 1.226 36 W CB 0.889 30.398 29.460 0.081 0.000 1.419 36 W HN 0.373 nan 8.180 nan 0.000 0.502 37 Y N 1.231 121.811 120.300 0.467 0.000 2.429 37 Y HA 0.404 4.954 4.550 0.000 0.000 0.342 37 Y C 0.022 176.077 175.900 0.259 0.000 1.004 37 Y CA -1.263 57.029 58.100 0.319 0.000 1.075 37 Y CB 2.090 40.720 38.460 0.282 0.000 1.214 37 Y HN 0.293 nan 8.280 nan 0.000 0.455 38 Q N 2.883 122.806 119.800 0.205 0.000 2.316 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.264 38 Q C -1.444 174.515 176.000 -0.069 0.000 0.987 38 Q CA -0.859 54.854 55.803 -0.150 0.000 0.852 38 Q CB 1.668 30.277 28.738 -0.214 0.000 1.287 38 Q HN 0.799 nan 8.270 nan 0.000 0.448 39 Q N 5.359 125.078 119.800 -0.134 0.000 2.464 39 Q HA 0.349 4.689 4.340 0.000 0.000 0.256 39 Q C -1.191 174.770 176.000 -0.065 0.000 1.020 39 Q CA -0.405 55.383 55.803 -0.025 0.000 0.716 39 Q CB 0.891 29.684 28.738 0.091 0.000 1.230 39 Q HN 0.717 nan 8.270 nan 0.000 0.494 40 L N 4.271 125.465 121.223 -0.049 0.000 2.467 40 L HA 0.298 4.638 4.340 0.000 0.000 0.270 40 L C -1.949 174.922 176.870 0.002 0.000 1.205 40 L CA -1.888 52.939 54.840 -0.021 0.000 0.828 40 L CB -0.049 42.008 42.059 -0.002 0.000 1.101 40 L HN 0.479 nan 8.230 nan 0.000 0.479 41 P HA 0.024 nan 4.420 nan 0.000 0.264 41 P C 0.661 177.969 177.300 0.013 0.000 1.193 41 P CA 0.728 63.842 63.100 0.023 0.000 0.763 41 P CB 0.654 32.373 31.700 0.032 0.000 0.810 42 G N 1.607 110.413 108.800 0.011 0.000 2.148 42 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 42 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 42 G C 0.288 175.187 174.900 -0.001 0.000 0.981 42 G CA 0.498 45.600 45.100 0.004 0.000 0.670 42 G HN 0.845 nan 8.290 nan 0.000 0.528 43 T N -2.701 111.852 114.554 -0.002 0.000 2.926 43 T HA 0.882 5.232 4.350 0.000 0.000 0.289 43 T C 0.347 175.039 174.700 -0.013 0.000 1.054 43 T CA 0.373 62.470 62.100 -0.005 0.000 1.015 43 T CB 2.077 70.944 68.868 -0.001 0.000 1.167 43 T HN 1.727 nan 8.240 nan 0.000 0.526 44 A N 1.658 124.469 122.820 -0.015 0.000 2.386 44 A HA 0.652 4.972 4.320 0.000 0.000 0.248 44 A C -2.349 175.229 177.584 -0.012 0.000 1.082 44 A CA -1.394 50.626 52.037 -0.028 0.000 0.789 44 A CB -1.001 17.984 19.000 -0.025 0.000 1.025 44 A HN 0.738 nan 8.150 nan 0.000 0.490 45 P HA 0.209 nan 4.420 nan 0.000 0.267 45 P C -0.768 176.597 177.300 0.108 0.000 1.200 45 P CA 0.155 63.276 63.100 0.035 0.000 0.772 45 P CB 0.387 32.047 31.700 -0.066 0.000 0.855 46 K N 1.821 122.323 120.400 0.170 0.000 2.318 46 K HA 0.570 4.890 4.320 0.000 0.000 0.249 46 K C -0.994 175.761 176.600 0.258 0.000 0.942 46 K CA -1.242 55.151 56.287 0.177 0.000 0.808 46 K CB 1.147 33.691 32.500 0.075 0.000 1.189 46 K HN 0.131 nan 8.250 nan 0.000 0.428 47 L N 3.422 124.769 121.223 0.206 0.000 2.462 47 L HA 0.091 4.431 4.340 0.000 0.000 0.272 47 L C 0.194 177.064 176.870 -0.000 0.000 1.166 47 L CA 0.045 54.893 54.840 0.012 0.000 0.880 47 L CB 0.723 42.796 42.059 0.024 0.000 1.142 47 L HN 0.951 nan 8.230 nan 0.000 0.473 48 L N 5.758 126.962 121.223 -0.032 0.000 2.445 48 L HA 0.455 4.795 4.340 0.000 0.000 0.207 48 L C -0.120 176.764 176.870 0.022 0.000 1.053 48 L CA 0.652 55.476 54.840 -0.026 0.000 0.841 48 L CB 0.407 42.465 42.059 -0.003 0.000 1.074 48 L HN 0.462 nan 8.230 nan 0.000 0.479 49 I N -0.176 120.450 120.570 0.093 0.000 2.722 49 I HA 0.291 4.461 4.170 0.000 0.000 0.295 49 I C -1.267 174.941 176.117 0.152 0.000 1.161 49 I CA -0.624 60.742 61.300 0.111 0.000 1.032 49 I CB 1.742 39.862 38.000 0.201 0.000 1.244 49 I HN 0.114 nan 8.210 nan 0.000 0.421 50 Y N 0.940 121.265 120.300 0.042 0.000 2.576 50 Y HA 0.752 5.302 4.550 0.000 0.000 0.346 50 Y C 0.673 176.601 175.900 0.047 0.000 1.018 50 Y CA -1.313 56.800 58.100 0.022 0.000 1.050 50 Y CB 1.489 39.946 38.460 -0.005 0.000 1.280 50 Y HN 0.808 nan 8.280 nan 0.000 0.474 51 G N 2.757 111.649 108.800 0.153 0.000 2.338 51 G HA2 -0.368 3.592 3.960 0.000 0.000 0.296 51 G HA3 -0.368 3.592 3.960 0.000 0.000 0.296 51 G C 0.143 175.044 174.900 0.002 0.000 1.040 51 G CA 0.978 46.122 45.100 0.072 0.000 1.004 51 G HN 1.303 nan 8.290 nan 0.000 0.509 52 N N -1.726 117.009 118.700 0.057 0.000 1.771 52 N HA -0.314 4.426 4.740 0.000 0.000 0.215 52 N C 1.121 176.675 175.510 0.073 0.000 0.901 52 N CA 2.211 55.315 53.050 0.090 0.000 4.070 52 N CB -1.141 37.381 38.487 0.059 0.000 0.698 52 N HN 1.021 nan 8.380 nan 0.000 0.274 53 N N -0.869 117.812 118.700 -0.033 0.000 2.193 53 N HA 0.066 4.806 4.740 0.000 0.000 0.236 53 N C -1.220 174.196 175.510 -0.157 0.000 1.347 53 N CA -0.345 52.669 53.050 -0.061 0.000 0.812 53 N CB 0.545 39.011 38.487 -0.035 0.000 1.297 53 N HN 0.069 nan 8.380 nan 0.000 0.499 54 Q N 1.526 121.120 119.800 -0.343 0.000 2.241 54 Q HA 0.354 4.694 4.340 0.000 0.000 0.254 54 Q C -0.523 175.190 176.000 -0.478 0.000 0.917 54 Q CA -0.047 55.417 55.803 -0.564 0.000 0.919 54 Q CB 2.123 30.132 28.738 -1.214 0.000 1.237 54 Q HN 0.257 nan 8.270 nan 0.000 0.434 55 R N 2.450 122.830 120.500 -0.200 0.000 2.294 55 R HA 0.444 4.784 4.340 0.000 0.000 0.319 55 R C -2.163 174.219 176.300 0.137 0.000 0.984 55 R CA -1.711 54.380 56.100 -0.015 0.000 0.861 55 R CB 0.744 31.056 30.300 0.020 0.000 1.104 55 R HN 0.351 nan 8.270 nan 0.000 0.451 56 P HA -0.006 nan 4.420 nan 0.000 0.269 56 P C -0.579 176.789 177.300 0.113 0.000 1.217 56 P CA -0.052 63.175 63.100 0.212 0.000 0.783 56 P CB 0.576 32.363 31.700 0.145 0.000 0.898 57 S N 0.876 116.630 115.700 0.090 0.000 2.546 57 S HA 0.318 4.788 4.470 0.000 0.000 0.290 57 S C 1.499 176.129 174.600 0.050 0.000 1.290 57 S CA 1.121 59.358 58.200 0.062 0.000 1.069 57 S CB -0.493 62.737 63.200 0.049 0.000 0.846 57 S HN 0.909 nan 8.310 nan 0.000 0.495 58 G N 1.824 110.653 108.800 0.048 0.000 2.254 58 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 58 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 58 G C 0.063 174.991 174.900 0.048 0.000 1.003 58 G CA -0.162 44.964 45.100 0.043 0.000 0.622 58 G HN 0.737 nan 8.290 nan 0.000 0.507 59 V N 3.751 123.691 119.914 0.044 0.000 2.455 59 V HA 0.447 4.567 4.120 0.000 0.000 0.273 59 V C -1.316 174.849 176.094 0.119 0.000 1.045 59 V CA -1.100 61.224 62.300 0.040 0.000 0.976 59 V CB 1.159 32.972 31.823 -0.017 0.000 0.993 59 V HN 0.219 nan 8.190 nan 0.000 0.475 60 P HA 0.131 nan 4.420 nan 0.000 0.272 60 P C 0.515 177.934 177.300 0.199 0.000 1.230 60 P CA -0.292 62.927 63.100 0.199 0.000 0.788 60 P CB 0.684 32.519 31.700 0.226 0.000 0.949 61 D N 1.078 121.534 120.400 0.094 0.000 2.310 61 D HA -0.133 4.507 4.640 0.000 0.000 0.212 61 D C 1.574 177.879 176.300 0.009 0.000 0.965 61 D CA 0.792 54.823 54.000 0.052 0.000 0.879 61 D CB 0.037 40.849 40.800 0.019 0.000 0.921 61 D HN 0.360 nan 8.370 nan 0.000 0.510 62 R N -0.801 119.676 120.500 -0.040 0.000 2.280 62 R HA -0.020 4.320 4.340 0.000 0.000 0.207 62 R C 0.110 176.217 176.300 -0.322 0.000 1.043 62 R CA 0.179 56.166 56.100 -0.187 0.000 1.006 62 R CB -0.586 29.562 30.300 -0.254 0.000 0.885 62 R HN 0.053 nan 8.270 nan 0.000 0.467 63 F N 2.372 122.285 119.950 -0.061 0.000 2.424 63 F HA 0.247 4.774 4.527 0.000 0.000 0.356 63 F C 0.430 176.163 175.800 -0.110 0.000 1.110 63 F CA -0.349 57.593 58.000 -0.096 0.000 1.161 63 F CB 1.504 40.469 39.000 -0.059 0.000 1.115 63 F HN 0.046 nan 8.300 nan 0.000 0.507 64 S N 1.721 117.413 115.700 -0.014 0.000 2.540 64 S HA 0.900 5.370 4.470 0.000 0.000 0.275 64 S C -0.581 173.947 174.600 -0.120 0.000 1.123 64 S CA -0.832 57.337 58.200 -0.052 0.000 0.907 64 S CB 1.699 64.863 63.200 -0.060 0.000 1.081 64 S HN 0.857 nan 8.310 nan 0.000 0.476 65 G N 0.665 109.413 108.800 -0.086 0.000 2.473 65 G HA2 0.759 4.719 3.960 0.000 0.000 0.321 65 G HA3 0.759 4.719 3.960 0.000 0.000 0.321 65 G C -0.645 174.259 174.900 0.007 0.000 1.200 65 G CA -0.596 44.460 45.100 -0.072 0.000 0.963 65 G HN 1.596 nan 8.290 nan 0.000 0.483 66 S N -0.483 115.255 115.700 0.064 0.000 2.607 66 S HA 0.780 5.250 4.470 0.000 0.000 0.273 66 S C -1.111 173.562 174.600 0.122 0.000 1.148 66 S CA -0.968 57.272 58.200 0.068 0.000 0.833 66 S CB 2.502 65.720 63.200 0.030 0.000 1.130 66 S HN 0.813 nan 8.310 nan 0.000 0.470 67 K N 0.104 120.557 120.400 0.089 0.000 2.464 67 K HA 0.675 4.995 4.320 0.000 0.000 0.253 67 K C -1.760 174.875 176.600 0.060 0.000 0.933 67 K CA -0.400 55.941 56.287 0.090 0.000 0.801 67 K CB 2.128 34.678 32.500 0.083 0.000 1.271 67 K HN 0.737 nan 8.250 nan 0.000 0.430 68 S N 2.593 118.327 115.700 0.057 0.000 2.737 68 S HA 0.542 5.012 4.470 0.000 0.000 0.269 68 S C 0.144 174.768 174.600 0.039 0.000 1.150 68 S CA 0.464 58.688 58.200 0.041 0.000 1.077 68 S CB 0.605 63.827 63.200 0.037 0.000 1.075 68 S HN 1.123 nan 8.310 nan 0.000 0.476 69 G N 4.011 112.830 108.800 0.032 0.000 2.596 69 G HA2 -0.361 3.599 3.960 0.000 0.000 0.304 69 G HA3 -0.361 3.599 3.960 0.000 0.000 0.304 69 G C 0.892 175.811 174.900 0.032 0.000 1.189 69 G CA 1.230 46.347 45.100 0.029 0.000 0.986 69 G HN 1.786 nan 8.290 nan 0.000 0.548 70 T N -1.871 112.701 114.554 0.030 0.000 3.163 70 T HA 0.619 4.969 4.350 0.000 0.000 0.252 70 T C 0.672 175.393 174.700 0.035 0.000 1.056 70 T CA 1.120 63.238 62.100 0.029 0.000 0.947 70 T CB 0.191 69.073 68.868 0.023 0.000 1.016 70 T HN 0.829 nan 8.240 nan 0.000 0.554 71 S N 0.562 116.290 115.700 0.047 0.000 2.600 71 S HA 0.879 5.349 4.470 0.000 0.000 0.300 71 S C -0.486 174.170 174.600 0.092 0.000 1.087 71 S CA -0.764 57.474 58.200 0.065 0.000 0.965 71 S CB 1.846 65.085 63.200 0.064 0.000 1.089 71 S HN 0.708 nan 8.310 nan 0.000 0.496 72 A N 0.979 123.883 122.820 0.141 0.000 2.485 72 A HA 0.936 5.256 4.320 0.000 0.000 0.292 72 A C -0.754 177.032 177.584 0.337 0.000 1.147 72 A CA -0.757 51.419 52.037 0.232 0.000 0.750 72 A CB 1.862 21.017 19.000 0.259 0.000 1.331 72 A HN 0.668 nan 8.150 nan 0.000 0.419 73 S N -0.691 115.221 115.700 0.354 0.000 2.533 73 S HA 0.583 5.053 4.470 0.000 0.000 0.271 73 S C -2.005 172.529 174.600 -0.111 0.000 1.143 73 S CA -0.403 57.910 58.200 0.188 0.000 0.891 73 S CB 1.198 64.434 63.200 0.060 0.000 1.105 73 S HN 1.398 nan 8.310 nan 0.000 0.468 74 L N 4.432 125.315 121.223 -0.567 0.000 2.296 74 L HA 0.902 5.242 4.340 0.000 0.000 0.286 74 L C -0.230 176.371 176.870 -0.448 0.000 1.023 74 L CA -0.059 54.272 54.840 -0.848 0.000 0.812 74 L CB 1.057 42.157 42.059 -1.599 0.000 1.223 74 L HN 0.780 nan 8.230 nan 0.000 0.421 75 A N 6.425 129.057 122.820 -0.315 0.000 2.330 75 A HA 0.797 5.117 4.320 0.000 0.000 0.327 75 A C -0.779 176.649 177.584 -0.261 0.000 1.155 75 A CA -0.474 51.419 52.037 -0.239 0.000 0.803 75 A CB 0.573 19.474 19.000 -0.166 0.000 1.208 75 A HN 0.682 nan 8.150 nan 0.000 0.477 76 I N 2.835 123.230 120.570 -0.292 0.000 2.411 76 I HA 0.273 4.443 4.170 0.000 0.000 0.284 76 I C 0.522 176.449 176.117 -0.317 0.000 1.012 76 I CA -0.306 60.750 61.300 -0.407 0.000 1.119 76 I CB 1.852 39.584 38.000 -0.447 0.000 1.261 76 I HN 0.713 nan 8.210 nan 0.000 0.448 77 S N 3.690 119.207 115.700 -0.306 0.000 2.672 77 S HA 0.664 5.134 4.470 0.000 0.000 0.276 77 S C 0.954 175.426 174.600 -0.214 0.000 1.207 77 S CA 0.076 58.150 58.200 -0.210 0.000 1.002 77 S CB 1.615 64.721 63.200 -0.157 0.000 0.998 77 S HN 1.142 nan 8.310 nan 0.000 0.542 78 G N 0.225 108.939 108.800 -0.143 0.000 2.323 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.292 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.292 78 G C -0.165 174.662 174.900 -0.121 0.000 1.040 78 G CA 0.172 45.204 45.100 -0.114 0.000 0.942 78 G HN 1.186 nan 8.290 nan 0.000 0.506 79 L N -0.097 121.055 121.223 -0.119 0.000 2.615 79 L HA 0.263 4.603 4.340 0.000 0.000 0.284 79 L C 0.645 177.488 176.870 -0.044 0.000 1.237 79 L CA 0.951 55.732 54.840 -0.098 0.000 0.905 79 L CB 0.372 42.387 42.059 -0.073 0.000 1.149 79 L HN 0.532 nan 8.230 nan 0.000 0.499 80 Q N 3.018 122.808 119.800 -0.016 0.000 2.387 80 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 80 Q C 0.948 176.981 176.000 0.055 0.000 1.089 80 Q CA -0.605 55.210 55.803 0.020 0.000 0.824 80 Q CB 1.792 30.549 28.738 0.031 0.000 1.367 80 Q HN 0.744 nan 8.270 nan 0.000 0.443 81 S N 1.363 117.095 115.700 0.054 0.000 2.387 81 S HA -0.191 4.279 4.470 0.000 0.000 0.230 81 S C 1.396 176.050 174.600 0.090 0.000 1.035 81 S CA 1.787 60.029 58.200 0.071 0.000 1.014 81 S CB -0.076 63.156 63.200 0.053 0.000 0.836 81 S HN 0.691 nan 8.310 nan 0.000 0.466 82 E N 1.187 121.440 120.200 0.088 0.000 2.478 82 E HA -0.130 4.220 4.350 0.000 0.000 0.198 82 E C 0.223 176.913 176.600 0.150 0.000 1.046 82 E CA 0.757 57.218 56.400 0.101 0.000 0.870 82 E CB -0.328 29.425 29.700 0.089 0.000 0.818 82 E HN 0.418 nan 8.360 nan 0.000 0.527 83 D N 1.605 122.115 120.400 0.184 0.000 2.363 83 D HA -0.061 4.579 4.640 0.000 0.000 0.220 83 D C 0.333 176.816 176.300 0.306 0.000 0.994 83 D CA 0.323 54.500 54.000 0.295 0.000 0.890 83 D CB -0.139 40.821 40.800 0.267 0.000 0.906 83 D HN 0.420 nan 8.370 nan 0.000 0.530 84 E N 0.714 121.037 120.200 0.205 0.000 2.415 84 E HA 0.273 4.623 4.350 0.000 0.000 0.260 84 E C -0.619 176.078 176.600 0.161 0.000 1.016 84 E CA -0.210 56.306 56.400 0.194 0.000 0.924 84 E CB 0.294 30.087 29.700 0.155 0.000 0.961 84 E HN 0.112 nan 8.360 nan 0.000 0.459 85 A N 4.611 127.534 122.820 0.172 0.000 2.490 85 A HA 0.263 4.583 4.320 0.000 0.000 0.292 85 A C -1.661 175.916 177.584 -0.012 0.000 1.047 85 A CA -0.928 51.111 52.037 0.004 0.000 0.632 85 A CB 1.063 19.941 19.000 -0.204 0.000 1.323 85 A HN 0.632 nan 8.150 nan 0.000 0.448 86 D N 0.438 120.767 120.400 -0.119 0.000 2.198 86 D HA 0.550 5.190 4.640 0.000 0.000 0.245 86 D C -1.414 174.706 176.300 -0.301 0.000 1.079 86 D CA 0.739 54.667 54.000 -0.119 0.000 0.854 86 D CB 1.019 41.786 40.800 -0.055 0.000 1.148 86 D HN 0.366 nan 8.370 nan 0.000 0.456 87 Y N 1.191 121.419 120.300 -0.120 0.000 2.393 87 Y HA 0.334 4.884 4.550 0.000 0.000 0.341 87 Y C -0.496 175.349 175.900 -0.091 0.000 0.988 87 Y CA -0.797 57.343 58.100 0.065 0.000 1.078 87 Y CB 1.309 39.878 38.460 0.182 0.000 1.203 87 Y HN 0.247 nan 8.280 nan 0.000 0.453 88 Y N 1.885 122.477 120.300 0.487 0.000 2.350 88 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 88 Y C 0.143 176.210 175.900 0.279 0.000 0.961 88 Y CA -1.402 56.914 58.100 0.361 0.000 1.100 88 Y CB 1.227 39.856 38.460 0.282 0.000 1.179 88 Y HN 0.766 nan 8.280 nan 0.000 0.454 89 c N 0.984 119.566 118.600 -0.029 0.000 2.422 89 c HA 1.002 5.572 4.570 0.000 0.000 0.364 89 c C 0.192 174.213 174.090 -0.115 0.000 1.251 89 c CA -0.562 55.386 56.329 -0.635 0.000 2.441 89 c CB 0.308 42.019 42.510 -1.332 0.000 2.393 89 c HN 1.042 nan 8.230 nan 0.000 0.606 90 A N 0.826 123.510 122.820 -0.227 0.000 2.604 90 A HA 0.992 5.312 4.320 0.000 0.000 0.295 90 A C -0.678 176.804 177.584 -0.169 0.000 1.067 90 A CA 0.149 52.082 52.037 -0.173 0.000 0.683 90 A CB 0.982 19.923 19.000 -0.099 0.000 1.281 90 A HN 2.714 nan 8.150 nan 0.000 0.407 91 A N 0.684 123.406 122.820 -0.163 0.000 2.601 91 A HA 0.665 4.985 4.320 0.000 0.000 0.291 91 A C -1.305 176.268 177.584 -0.018 0.000 1.075 91 A CA -0.392 51.615 52.037 -0.050 0.000 0.671 91 A CB 0.592 19.570 19.000 -0.037 0.000 1.277 91 A HN 1.673 nan 8.150 nan 0.000 0.417 92 W N 1.954 123.200 121.300 -0.091 0.000 2.190 92 W HA 0.363 5.023 4.660 0.000 0.000 0.330 92 W C -1.183 175.298 176.519 -0.063 0.000 1.299 92 W CA 0.769 58.068 57.345 -0.077 0.000 1.215 92 W CB 0.995 30.425 29.460 -0.050 0.000 1.147 92 W HN 0.729 nan 8.180 nan 0.000 0.563 93 D N 4.150 124.240 120.400 -0.516 0.000 2.381 93 D HA 0.043 4.683 4.640 0.000 0.000 0.235 93 D C 0.513 176.675 176.300 -0.230 0.000 1.068 93 D CA -0.228 53.605 54.000 -0.278 0.000 0.832 93 D CB 1.156 41.788 40.800 -0.280 0.000 1.101 93 D HN 0.319 nan 8.370 nan 0.000 0.515 94 D N 1.519 121.950 120.400 0.052 0.000 2.178 94 D HA -0.149 4.491 4.640 0.000 0.000 0.202 94 D C 1.671 178.000 176.300 0.048 0.000 0.974 94 D CA 0.772 54.859 54.000 0.145 0.000 0.841 94 D CB 0.216 41.101 40.800 0.142 0.000 0.953 94 D HN 0.331 nan 8.370 nan 0.000 0.478 95 S N -0.363 115.332 115.700 -0.009 0.000 2.387 95 S HA 0.005 4.475 4.470 0.000 0.000 0.226 95 S C 1.878 176.449 174.600 -0.049 0.000 1.026 95 S CA 0.429 58.618 58.200 -0.019 0.000 0.972 95 S CB -0.024 63.162 63.200 -0.022 0.000 0.814 95 S HN 0.159 nan 8.310 nan 0.000 0.477 96 L N 1.083 122.241 121.223 -0.109 0.000 2.509 96 L HA 0.236 4.576 4.340 0.000 0.000 0.222 96 L C 0.127 176.891 176.870 -0.178 0.000 1.123 96 L CA -0.008 54.748 54.840 -0.140 0.000 0.856 96 L CB -0.430 41.522 42.059 -0.179 0.000 0.985 96 L HN 0.251 nan 8.230 nan 0.000 0.456 97 N N 1.296 119.880 118.700 -0.193 0.000 2.738 97 N HA -0.133 4.607 4.740 0.000 0.000 0.249 97 N C -0.016 175.229 175.510 -0.443 0.000 1.047 97 N CA 1.034 54.010 53.050 -0.123 0.000 0.707 97 N CB -1.253 37.264 38.487 0.051 0.000 0.937 97 N HN 0.571 nan 8.380 nan 0.000 0.545 98 G N -1.270 106.849 108.800 -1.135 0.000 2.523 98 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 98 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 98 G C -3.378 170.704 174.900 -1.364 0.000 1.450 98 G CA -0.796 43.492 45.100 -1.353 0.000 0.790 98 G HN -0.070 nan 8.290 nan 0.000 0.496 99 P HA 0.416 nan 4.420 nan 0.000 0.271 99 P C 0.036 177.056 177.300 -0.466 0.000 1.216 99 P CA -0.277 62.525 63.100 -0.497 0.000 0.776 99 P CB 1.373 32.897 31.700 -0.294 0.000 0.881 100 V N 0.173 119.824 119.914 -0.439 0.000 3.001 100 V HA 0.684 4.804 4.120 0.000 0.000 0.314 100 V C -0.901 174.948 176.094 -0.409 0.000 1.099 100 V CA -0.938 61.168 62.300 -0.323 0.000 0.989 100 V CB 1.753 33.459 31.823 -0.195 0.000 1.040 100 V HN 0.239 nan 8.190 nan 0.000 0.434 101 F N 0.519 120.436 119.950 -0.054 0.000 2.579 101 F HA 0.846 5.373 4.527 0.000 0.000 0.324 101 F C 1.114 176.924 175.800 0.016 0.000 1.058 101 F CA -0.123 57.868 58.000 -0.014 0.000 0.944 101 F CB 2.232 41.211 39.000 -0.034 0.000 1.245 101 F HN 0.929 nan 8.300 nan 0.000 0.477 102 G N -0.042 108.924 108.800 0.277 0.000 2.599 102 G HA2 0.381 4.341 3.960 0.000 0.000 0.264 102 G HA3 0.381 4.341 3.960 0.000 0.000 0.264 102 G C 0.903 175.974 174.900 0.285 0.000 1.200 102 G CA -0.231 44.989 45.100 0.201 0.000 0.896 102 G HN 0.927 nan 8.290 nan 0.000 0.536 103 G N -1.362 107.551 108.800 0.188 0.000 2.650 103 G HA2 0.467 4.427 3.960 0.000 0.000 0.214 103 G HA3 0.467 4.427 3.960 0.000 0.000 0.214 103 G C 0.968 175.981 174.900 0.189 0.000 1.136 103 G CA 0.941 46.151 45.100 0.183 0.000 0.789 103 G HN 1.970 nan 8.290 nan 0.000 0.536 104 G N -1.722 107.107 108.800 0.048 0.000 2.788 104 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 104 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 104 G C -0.588 174.214 174.900 -0.164 0.000 1.147 104 G CA -0.389 44.454 45.100 -0.428 0.000 0.755 104 G HN 0.574 nan 8.290 nan 0.000 0.634 105 T N 1.846 116.316 114.554 -0.141 0.000 2.812 105 T HA 0.545 4.895 4.350 0.000 0.000 0.282 105 T C 0.120 174.848 174.700 0.048 0.000 0.990 105 T CA -0.587 61.521 62.100 0.014 0.000 0.960 105 T CB 1.679 70.607 68.868 0.100 0.000 0.948 105 T HN 0.721 nan 8.240 nan 0.000 0.438 106 K N 3.349 123.779 120.400 0.049 0.000 2.284 106 K HA 0.417 4.737 4.320 0.000 0.000 0.287 106 K C -0.850 175.819 176.600 0.114 0.000 1.081 106 K CA -0.871 55.465 56.287 0.083 0.000 0.910 106 K CB 0.016 32.552 32.500 0.059 0.000 1.088 106 K HN 0.407 nan 8.250 nan 0.000 0.478 107 L N 5.129 126.466 121.223 0.191 0.000 2.265 107 L HA 0.448 4.788 4.340 0.000 0.000 0.288 107 L C -0.655 176.301 176.870 0.143 0.000 1.058 107 L CA 0.315 55.252 54.840 0.162 0.000 0.809 107 L CB 0.806 43.002 42.059 0.228 0.000 1.179 107 L HN 0.826 nan 8.230 nan 0.000 0.429 108 T N 2.254 116.864 114.554 0.093 0.000 2.855 108 T HA 0.688 5.038 4.350 0.000 0.000 0.281 108 T C -0.388 174.367 174.700 0.092 0.000 1.007 108 T CA -0.814 61.345 62.100 0.098 0.000 1.009 108 T CB 1.518 70.422 68.868 0.060 0.000 0.983 108 T HN 0.314 nan 8.240 nan 0.000 0.455 109 V N 4.398 124.386 119.914 0.123 0.000 2.347 109 V HA 0.347 4.467 4.120 0.000 0.000 0.280 109 V C 0.456 176.646 176.094 0.159 0.000 1.021 109 V CA -0.873 61.495 62.300 0.113 0.000 0.847 109 V CB 0.638 32.524 31.823 0.104 0.000 0.990 109 V HN 0.823 nan 8.190 nan 0.000 0.444 110 L N 3.208 124.515 121.223 0.139 0.000 2.475 110 L HA 0.497 4.837 4.340 0.000 0.000 0.250 110 L C 1.426 178.418 176.870 0.203 0.000 1.224 110 L CA -0.004 54.961 54.840 0.209 0.000 0.821 110 L CB 0.155 42.292 42.059 0.130 0.000 1.141 110 L HN 0.743 nan 8.230 nan 0.000 0.494 111 G N -0.427 108.517 108.800 0.240 0.000 2.667 111 G HA2 0.365 4.325 3.960 0.000 0.000 0.250 111 G HA3 0.365 4.325 3.960 0.000 0.000 0.250 111 G C -0.083 174.851 174.900 0.056 0.000 1.212 111 G CA -0.132 45.011 45.100 0.073 0.000 0.874 111 G HN 0.847 nan 8.290 nan 0.000 0.561 112 A N -0.118 122.712 122.820 0.018 0.000 2.603 112 A HA 0.393 4.713 4.320 0.000 0.000 0.235 112 A C 1.930 179.528 177.584 0.024 0.000 1.035 112 A CA 0.893 52.938 52.037 0.015 0.000 0.755 112 A CB -0.127 18.873 19.000 0.001 0.000 0.954 112 A HN 1.862 nan 8.150 nan 0.000 0.511 113 A N 2.934 125.765 122.820 0.018 0.000 1.940 113 A HA 0.086 4.406 4.320 0.000 0.000 0.219 113 A C 2.198 179.791 177.584 0.015 0.000 1.176 113 A CA 2.228 54.275 52.037 0.017 0.000 0.631 113 A CB -0.766 18.239 19.000 0.008 0.000 0.814 113 A HN 1.936 nan 8.150 nan 0.000 0.446 114 A N -1.468 121.357 122.820 0.009 0.000 2.235 114 A HA 0.429 4.749 4.320 0.000 0.000 0.208 114 A C 1.262 178.852 177.584 0.010 0.000 1.172 114 A CA 1.064 53.105 52.037 0.007 0.000 0.786 114 A CB -1.045 17.957 19.000 0.003 0.000 0.804 114 A HN 2.039 nan 8.150 nan 0.000 0.479 115 G N -0.399 108.410 108.800 0.016 0.000 2.599 115 G HA2 0.035 3.995 3.960 0.000 0.000 0.440 115 G HA3 0.035 3.995 3.960 0.000 0.000 0.440 115 G C -0.528 174.378 174.900 0.010 0.000 1.018 115 G CA -0.194 44.917 45.100 0.019 0.000 1.311 115 G HN 0.555 nan 8.290 nan 0.000 0.604 116 Q N 1.523 121.335 119.800 0.020 0.000 2.271 116 Q HA 0.524 4.864 4.340 0.000 0.000 0.273 116 Q C -1.630 174.375 176.000 0.010 0.000 1.051 116 Q CA -0.852 54.912 55.803 -0.065 0.000 0.901 116 Q CB 0.511 29.099 28.738 -0.249 0.000 1.174 116 Q HN 0.436 nan 8.270 nan 0.000 0.385 117 P HA 0.002 nan 4.420 nan 0.000 0.268 117 P C -1.097 176.293 177.300 0.149 0.000 1.205 117 P CA -0.128 63.006 63.100 0.057 0.000 0.771 117 P CB 0.473 32.188 31.700 0.025 0.000 0.858 118 K N 1.807 122.325 120.400 0.196 0.000 2.436 118 K HA 0.416 4.736 4.320 0.000 0.000 0.275 118 K C -0.728 176.021 176.600 0.250 0.000 0.999 118 K CA -0.247 56.212 56.287 0.287 0.000 0.980 118 K CB 0.125 32.750 32.500 0.208 0.000 0.919 118 K HN 0.530 nan 8.250 nan 0.000 0.484 119 A N 2.969 125.979 122.820 0.318 0.000 2.353 119 A HA 0.608 4.928 4.320 0.000 0.000 0.299 119 A C -0.836 176.807 177.584 0.099 0.000 1.089 119 A CA -0.728 51.421 52.037 0.186 0.000 0.736 119 A CB 1.427 20.526 19.000 0.164 0.000 1.195 119 A HN 0.841 nan 8.150 nan 0.000 0.447 120 A N 4.146 127.002 122.820 0.060 0.000 2.407 120 A HA 0.692 5.012 4.320 0.000 0.000 0.248 120 A C -2.221 175.325 177.584 -0.064 0.000 1.082 120 A CA -1.256 50.766 52.037 -0.026 0.000 0.785 120 A CB -0.317 18.704 19.000 0.035 0.000 1.020 120 A HN 0.613 nan 8.150 nan 0.000 0.489 121 P HA 0.157 nan 4.420 nan 0.000 0.271 121 P C -0.501 176.799 177.300 0.000 0.000 1.216 121 P CA -0.028 63.065 63.100 -0.012 0.000 0.776 121 P CB 0.852 32.453 31.700 -0.166 0.000 0.881 122 S N 1.135 116.861 115.700 0.044 0.000 2.499 122 S HA 0.379 4.849 4.470 0.000 0.000 0.279 122 S C 0.017 174.616 174.600 -0.000 0.000 1.219 122 S CA -0.539 57.668 58.200 0.012 0.000 1.062 122 S CB 0.604 63.816 63.200 0.020 0.000 0.978 122 S HN 0.211 nan 8.310 nan 0.000 0.489 123 V N 3.495 123.385 119.914 -0.039 0.000 2.487 123 V HA 0.511 4.631 4.120 0.000 0.000 0.298 123 V C -0.090 175.950 176.094 -0.091 0.000 1.028 123 V CA -0.585 61.674 62.300 -0.068 0.000 0.860 123 V CB 2.006 33.765 31.823 -0.107 0.000 0.991 123 V HN 0.865 nan 8.190 nan 0.000 0.427 124 T N 6.007 120.501 114.554 -0.100 0.000 2.812 124 T HA 0.625 4.975 4.350 0.000 0.000 0.282 124 T C -0.946 173.627 174.700 -0.212 0.000 0.990 124 T CA -0.282 61.706 62.100 -0.186 0.000 0.960 124 T CB 1.382 70.139 68.868 -0.185 0.000 0.948 124 T HN 0.423 nan 8.240 nan 0.000 0.438 125 L N 4.380 125.437 121.223 -0.276 0.000 2.349 125 L HA 0.704 5.044 4.340 0.000 0.000 0.278 125 L C -1.702 175.029 176.870 -0.232 0.000 0.996 125 L CA -0.607 54.137 54.840 -0.161 0.000 0.825 125 L CB 0.432 42.441 42.059 -0.084 0.000 1.243 125 L HN 0.501 nan 8.230 nan 0.000 0.412 126 F N 6.766 126.720 119.950 0.008 0.000 2.421 126 F HA 0.662 5.189 4.527 0.000 0.000 0.337 126 F C -1.831 173.943 175.800 -0.044 0.000 1.105 126 F CA -1.662 56.336 58.000 -0.004 0.000 1.049 126 F CB 1.178 40.167 39.000 -0.018 0.000 1.139 126 F HN 0.433 nan 8.300 nan 0.000 0.479 127 P HA 0.252 nan 4.420 nan 0.000 0.277 127 P C -2.770 174.421 177.300 -0.181 0.000 1.271 127 P CA -1.894 61.141 63.100 -0.109 0.000 0.795 127 P CB 0.144 31.907 31.700 0.104 0.000 1.101 128 P HA 0.033 nan 4.420 nan 0.000 0.268 128 P C 0.237 177.469 177.300 -0.114 0.000 1.204 128 P CA 0.316 63.219 63.100 -0.328 0.000 0.768 128 P CB 0.022 31.398 31.700 -0.540 0.000 0.842 129 S N 0.832 116.490 115.700 -0.070 0.000 2.585 129 S HA 0.060 4.530 4.470 0.000 0.000 0.273 129 S C 1.603 176.207 174.600 0.007 0.000 1.339 129 S CA -0.013 58.178 58.200 -0.017 0.000 1.028 129 S CB 0.757 63.938 63.200 -0.033 0.000 0.906 129 S HN 0.421 nan 8.310 nan 0.000 0.528 130 S N 1.139 116.860 115.700 0.034 0.000 2.383 130 S HA -0.173 4.297 4.470 0.000 0.000 0.229 130 S C 1.583 176.196 174.600 0.022 0.000 1.030 130 S CA 1.792 60.017 58.200 0.043 0.000 1.002 130 S CB -0.792 62.436 63.200 0.046 0.000 0.829 130 S HN 0.810 nan 8.310 nan 0.000 0.467 131 E N 1.084 121.288 120.200 0.006 0.000 2.058 131 E HA -0.141 4.209 4.350 0.000 0.000 0.194 131 E C 2.084 178.678 176.600 -0.010 0.000 0.997 131 E CA 1.558 57.956 56.400 -0.003 0.000 0.801 131 E CB -0.285 29.408 29.700 -0.012 0.000 0.746 131 E HN 0.701 nan 8.360 nan 0.000 0.450 132 E N 0.313 120.499 120.200 -0.023 0.000 2.072 132 E HA -0.168 4.182 4.350 0.000 0.000 0.191 132 E C 1.990 178.577 176.600 -0.022 0.000 0.985 132 E CA 0.725 57.105 56.400 -0.034 0.000 0.801 132 E CB -0.062 29.602 29.700 -0.059 0.000 0.750 132 E HN 0.210 nan 8.360 nan 0.000 0.452 133 L N 0.577 121.795 121.223 -0.008 0.000 2.079 133 L HA -0.232 4.108 4.340 0.000 0.000 0.210 133 L C 2.632 179.517 176.870 0.026 0.000 1.081 133 L CA 1.328 56.182 54.840 0.022 0.000 0.752 133 L CB -0.375 41.725 42.059 0.069 0.000 0.896 133 L HN 0.216 nan 8.230 nan 0.000 0.433 134 Q N -0.419 119.392 119.800 0.020 0.000 2.291 134 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 134 Q C 1.983 177.988 176.000 0.009 0.000 0.970 134 Q CA 1.166 56.979 55.803 0.017 0.000 0.876 134 Q CB -0.093 28.653 28.738 0.015 0.000 0.935 134 Q HN 0.540 nan 8.270 nan 0.000 0.455 135 A N 0.649 123.470 122.820 0.000 0.000 2.278 135 A HA 0.021 4.341 4.320 0.000 0.000 0.212 135 A C -0.000 177.581 177.584 -0.005 0.000 1.213 135 A CA -0.139 51.894 52.037 -0.006 0.000 0.840 135 A CB 0.146 19.138 19.000 -0.014 0.000 0.866 135 A HN 0.347 nan 8.150 nan 0.000 0.489 136 N N -0.716 117.985 118.700 0.003 0.000 2.780 136 N HA -0.129 4.611 4.740 0.000 0.000 0.248 136 N C -0.554 174.953 175.510 -0.005 0.000 1.102 136 N CA 1.539 54.593 53.050 0.006 0.000 0.697 136 N CB -1.278 37.212 38.487 0.005 0.000 1.028 136 N HN 0.743 nan 8.380 nan 0.000 0.554 137 K N -0.447 119.942 120.400 -0.017 0.000 2.466 137 K HA 0.897 5.217 4.320 0.000 0.000 0.260 137 K C -0.930 175.631 176.600 -0.065 0.000 1.011 137 K CA -0.617 55.646 56.287 -0.040 0.000 0.871 137 K CB 2.341 34.813 32.500 -0.047 0.000 1.404 137 K HN 0.097 nan 8.250 nan 0.000 0.450 138 A N 0.854 123.611 122.820 -0.106 0.000 2.513 138 A HA 0.589 4.909 4.320 0.000 0.000 0.296 138 A C -1.357 176.091 177.584 -0.227 0.000 1.052 138 A CA -0.592 51.330 52.037 -0.192 0.000 0.714 138 A CB 1.680 20.548 19.000 -0.220 0.000 1.279 138 A HN 0.464 nan 8.150 nan 0.000 0.397 139 T N 2.644 117.051 114.554 -0.245 0.000 2.879 139 T HA 0.545 4.895 4.350 0.000 0.000 0.290 139 T C -0.848 173.706 174.700 -0.244 0.000 0.993 139 T CA -0.321 61.657 62.100 -0.203 0.000 0.975 139 T CB 0.903 69.730 68.868 -0.069 0.000 0.981 139 T HN 0.424 nan 8.240 nan 0.000 0.439 140 L N 3.163 124.207 121.223 -0.299 0.000 2.312 140 L HA 0.611 4.951 4.340 0.000 0.000 0.281 140 L C -0.281 176.582 176.870 -0.011 0.000 1.070 140 L CA -0.429 54.301 54.840 -0.183 0.000 0.805 140 L CB 1.444 43.394 42.059 -0.182 0.000 1.174 140 L HN 0.416 nan 8.230 nan 0.000 0.434 141 V N 2.157 122.124 119.914 0.090 0.000 2.407 141 V HA 0.291 4.411 4.120 0.000 0.000 0.291 141 V C -0.581 175.569 176.094 0.093 0.000 1.018 141 V CA -0.615 61.679 62.300 -0.010 0.000 0.842 141 V CB 1.598 33.425 31.823 0.007 0.000 0.996 141 V HN 0.860 nan 8.190 nan 0.000 0.426 142 c N 7.763 126.388 118.600 0.041 0.000 2.271 142 c HA 0.672 5.242 4.570 0.000 0.000 0.323 142 c C -0.214 173.845 174.090 -0.051 0.000 1.245 142 c CA -0.546 55.782 56.329 -0.001 0.000 1.548 142 c CB -0.921 41.538 42.510 -0.085 0.000 2.214 142 c HN 0.840 nan 8.230 nan 0.000 0.477 143 L N 7.400 128.616 121.223 -0.013 0.000 2.282 143 L HA 0.622 4.962 4.340 0.000 0.000 0.288 143 L C -0.311 176.577 176.870 0.029 0.000 1.033 143 L CA -0.346 54.508 54.840 0.024 0.000 0.807 143 L CB 1.257 43.366 42.059 0.083 0.000 1.209 143 L HN 0.529 nan 8.230 nan 0.000 0.423 144 I N 2.235 122.853 120.570 0.080 0.000 2.418 144 I HA 0.460 4.630 4.170 0.000 0.000 0.287 144 I C -0.369 175.905 176.117 0.262 0.000 1.008 144 I CA -0.044 61.334 61.300 0.130 0.000 1.104 144 I CB 1.931 39.987 38.000 0.094 0.000 1.264 144 I HN 0.542 nan 8.210 nan 0.000 0.438 145 S N 3.126 118.964 115.700 0.230 0.000 2.627 145 S HA 0.420 4.890 4.470 0.000 0.000 0.283 145 S C -0.521 174.171 174.600 0.152 0.000 1.127 145 S CA -0.567 57.726 58.200 0.154 0.000 0.863 145 S CB 1.872 65.113 63.200 0.068 0.000 1.121 145 S HN 0.755 nan 8.310 nan 0.000 0.479 146 D N 0.447 120.847 120.400 -0.000 0.000 2.870 146 D HA -0.144 4.496 4.640 0.000 0.000 0.228 146 D C -0.461 175.874 176.300 0.058 0.000 1.147 146 D CA 1.098 55.098 54.000 -0.001 0.000 0.757 146 D CB -1.664 39.152 40.800 0.027 0.000 1.091 146 D HN 0.433 nan 8.370 nan 0.000 0.429 147 F N -0.794 119.168 119.950 0.020 0.000 2.432 147 F HA 0.717 5.244 4.527 0.000 0.000 0.329 147 F C -0.352 175.546 175.800 0.163 0.000 1.076 147 F CA -1.285 56.664 58.000 -0.084 0.000 1.018 147 F CB 1.167 39.940 39.000 -0.379 0.000 1.201 147 F HN -0.083 nan 8.300 nan 0.000 0.489 148 Y N 2.377 122.815 120.300 0.230 0.000 2.482 148 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 148 Y C -2.963 173.191 175.900 0.423 0.000 1.091 148 Y CA -2.521 55.763 58.100 0.305 0.000 1.027 148 Y CB 2.395 40.978 38.460 0.206 0.000 1.306 148 Y HN 0.444 nan 8.280 nan 0.000 0.446 149 P HA 0.152 nan 4.420 nan 0.000 0.271 149 P C -0.150 176.954 177.300 -0.326 0.000 1.244 149 P CA 0.125 62.612 63.100 -1.020 0.000 0.793 149 P CB 0.668 31.984 31.700 -0.640 0.000 0.984 150 G N -0.052 108.297 108.800 -0.751 0.000 3.316 150 G HA2 0.442 4.402 3.960 0.000 0.000 0.255 150 G HA3 0.442 4.402 3.960 0.000 0.000 0.255 150 G C -0.327 174.482 174.900 -0.152 0.000 0.880 150 G CA 0.089 44.709 45.100 -0.799 0.000 1.956 150 G HN 0.614 nan 8.290 nan 0.000 0.634 151 A N 0.321 123.212 122.820 0.119 0.000 2.437 151 A HA 0.755 5.075 4.320 0.000 0.000 0.293 151 A C -0.552 177.020 177.584 -0.019 0.000 1.038 151 A CA -0.450 51.610 52.037 0.038 0.000 0.708 151 A CB 1.630 20.590 19.000 -0.067 0.000 1.251 151 A HN 1.299 nan 8.150 nan 0.000 0.409 152 V N -0.436 119.400 119.914 -0.131 0.000 3.130 152 V HA 0.989 5.109 4.120 0.000 0.000 0.310 152 V C -0.228 175.790 176.094 -0.128 0.000 1.158 152 V CA -0.227 61.941 62.300 -0.222 0.000 1.029 152 V CB 1.600 33.115 31.823 -0.513 0.000 1.057 152 V HN 1.418 nan 8.190 nan 0.000 0.436 153 T N -0.543 113.942 114.554 -0.116 0.000 2.887 153 T HA 0.840 5.190 4.350 0.000 0.000 0.288 153 T C -0.752 173.893 174.700 -0.091 0.000 1.021 153 T CA -0.734 61.322 62.100 -0.073 0.000 1.000 153 T CB 1.610 70.448 68.868 -0.051 0.000 1.034 153 T HN 1.027 nan 8.240 nan 0.000 0.467 154 V N 1.400 121.279 119.914 -0.058 0.000 2.540 154 V HA 0.842 4.962 4.120 0.000 0.000 0.302 154 V C 0.031 176.097 176.094 -0.047 0.000 1.035 154 V CA -0.890 61.351 62.300 -0.097 0.000 0.873 154 V CB 1.281 33.066 31.823 -0.063 0.000 0.992 154 V HN 1.359 nan 8.190 nan 0.000 0.428 155 A N 3.854 126.598 122.820 -0.126 0.000 2.386 155 A HA 0.892 5.212 4.320 0.000 0.000 0.311 155 A C -1.751 175.764 177.584 -0.115 0.000 1.068 155 A CA -0.540 51.483 52.037 -0.024 0.000 0.743 155 A CB 1.145 20.135 19.000 -0.016 0.000 1.258 155 A HN 0.774 nan 8.150 nan 0.000 0.429 156 W N 1.432 122.746 121.300 0.022 0.000 2.627 156 W HA 0.642 5.302 4.660 0.000 0.000 0.339 156 W C -0.028 176.510 176.519 0.032 0.000 1.058 156 W CA -0.334 57.039 57.345 0.046 0.000 1.223 156 W CB 1.877 31.383 29.460 0.076 0.000 1.389 156 W HN 0.388 nan 8.180 nan 0.000 0.541 157 K N 1.869 122.429 120.400 0.266 0.000 2.371 157 K HA 0.730 5.051 4.320 0.000 0.000 0.251 157 K C -0.997 175.574 176.600 -0.049 0.000 0.934 157 K CA -0.992 55.347 56.287 0.086 0.000 0.798 157 K CB 2.076 34.585 32.500 0.016 0.000 1.204 157 K HN 0.504 nan 8.250 nan 0.000 0.427 158 A N 3.068 125.699 122.820 -0.315 0.000 2.249 158 A HA 0.476 4.796 4.320 0.000 0.000 0.314 158 A C 0.059 177.337 177.584 -0.511 0.000 1.290 158 A CA -0.133 51.336 52.037 -0.945 0.000 0.893 158 A CB 0.118 18.380 19.000 -1.230 0.000 1.165 158 A HN 0.856 nan 8.150 nan 0.000 0.530 159 D N 1.582 121.758 120.400 -0.373 0.000 4.072 159 D HA -0.206 4.434 4.640 0.000 0.000 0.146 159 D C 0.973 177.221 176.300 -0.087 0.000 0.777 159 D CA 2.190 56.117 54.000 -0.121 0.000 1.099 159 D CB -1.027 39.762 40.800 -0.017 0.000 0.497 159 D HN 0.538 nan 8.370 nan 0.000 0.483 160 S N -0.409 115.260 115.700 -0.053 0.000 2.578 160 S HA 0.274 4.744 4.470 0.000 0.000 0.231 160 S C -0.134 174.448 174.600 -0.029 0.000 0.994 160 S CA -0.118 58.062 58.200 -0.034 0.000 0.956 160 S CB 0.652 63.841 63.200 -0.018 0.000 0.870 160 S HN 0.289 nan 8.310 nan 0.000 0.494 161 S N 3.673 119.346 115.700 -0.044 0.000 2.489 161 S HA 0.470 4.940 4.470 0.000 0.000 0.291 161 S C -2.702 171.888 174.600 -0.017 0.000 1.151 161 S CA -1.218 56.968 58.200 -0.024 0.000 1.082 161 S CB 1.144 64.335 63.200 -0.015 0.000 1.019 161 S HN 0.071 nan 8.310 nan 0.000 0.492 162 P HA 0.121 nan 4.420 nan 0.000 0.268 162 P C -0.900 176.433 177.300 0.054 0.000 1.204 162 P CA -0.180 62.945 63.100 0.043 0.000 0.768 162 P CB 0.469 32.193 31.700 0.040 0.000 0.842 163 V N 4.446 124.421 119.914 0.101 0.000 2.444 163 V HA 0.308 4.428 4.120 0.000 0.000 0.294 163 V C 0.467 176.628 176.094 0.112 0.000 1.022 163 V CA -0.369 61.991 62.300 0.101 0.000 0.850 163 V CB 1.443 33.342 31.823 0.127 0.000 0.992 163 V HN 0.368 nan 8.190 nan 0.000 0.426 164 K N 4.703 125.147 120.400 0.072 0.000 2.350 164 K HA 0.430 4.750 4.320 0.000 0.000 0.196 164 K C 0.882 177.499 176.600 0.028 0.000 1.084 164 K CA 0.889 57.214 56.287 0.063 0.000 0.967 164 K CB 0.302 32.835 32.500 0.054 0.000 0.950 164 K HN 0.784 nan 8.250 nan 0.000 0.512 165 A N 0.898 123.729 122.820 0.018 0.000 2.477 165 A HA 0.444 4.764 4.320 0.000 0.000 0.246 165 A C 1.107 178.666 177.584 -0.041 0.000 1.078 165 A CA 0.925 52.961 52.037 -0.002 0.000 0.770 165 A CB -0.407 18.598 19.000 0.010 0.000 1.011 165 A HN 0.533 nan 8.150 nan 0.000 0.494 166 G N 0.891 109.657 108.800 -0.056 0.000 2.159 166 G HA2 -0.146 3.814 3.960 0.000 0.000 0.256 166 G HA3 -0.146 3.814 3.960 0.000 0.000 0.256 166 G C 0.100 174.906 174.900 -0.156 0.000 0.977 166 G CA 0.143 45.181 45.100 -0.102 0.000 0.652 166 G HN 1.409 nan 8.290 nan 0.000 0.531 167 V N 1.239 121.082 119.914 -0.118 0.000 2.407 167 V HA 0.617 4.737 4.120 0.000 0.000 0.278 167 V C -0.151 175.944 176.094 0.002 0.000 1.037 167 V CA -0.557 61.673 62.300 -0.118 0.000 0.900 167 V CB 1.688 33.499 31.823 -0.020 0.000 0.983 167 V HN 0.288 nan 8.190 nan 0.000 0.459 168 E N 2.806 123.039 120.200 0.056 0.000 2.241 168 E HA 0.507 4.857 4.350 0.000 0.000 0.263 168 E C -0.938 175.790 176.600 0.214 0.000 0.882 168 E CA -0.418 56.047 56.400 0.107 0.000 0.769 168 E CB 2.368 32.101 29.700 0.056 0.000 1.185 168 E HN 0.623 nan 8.360 nan 0.000 0.415 169 T N 1.482 116.145 114.554 0.182 0.000 2.848 169 T HA 0.367 4.717 4.350 0.000 0.000 0.285 169 T C 0.214 175.012 174.700 0.163 0.000 0.995 169 T CA -0.737 61.484 62.100 0.202 0.000 0.970 169 T CB 1.509 70.482 68.868 0.175 0.000 0.976 169 T HN 0.494 nan 8.240 nan 0.000 0.441 170 T N 0.291 114.954 114.554 0.181 0.000 2.828 170 T HA 0.459 4.809 4.350 0.000 0.000 0.290 170 T C 0.862 175.644 174.700 0.136 0.000 1.019 170 T CA -0.781 61.409 62.100 0.151 0.000 1.031 170 T CB 0.291 69.259 68.868 0.167 0.000 1.001 170 T HN 0.694 nan 8.240 nan 0.000 0.531 171 T N 0.149 114.775 114.554 0.120 0.000 2.802 171 T HA 0.373 4.723 4.350 0.000 0.000 0.305 171 T C -2.335 172.465 174.700 0.166 0.000 1.053 171 T CA -1.307 60.866 62.100 0.122 0.000 1.058 171 T CB -0.288 68.641 68.868 0.101 0.000 0.988 171 T HN 0.662 nan 8.240 nan 0.000 0.539 172 P HA 0.295 nan 4.420 nan 0.000 0.275 172 P C -0.714 176.736 177.300 0.250 0.000 1.228 172 P CA -0.462 62.807 63.100 0.282 0.000 0.786 172 P CB 0.887 32.770 31.700 0.305 0.000 0.927 173 S N 1.052 116.887 115.700 0.224 0.000 2.548 173 S HA 0.463 4.933 4.470 0.000 0.000 0.286 173 S C -0.462 174.129 174.600 -0.015 0.000 1.098 173 S CA -1.037 57.243 58.200 0.133 0.000 0.930 173 S CB 1.807 65.049 63.200 0.071 0.000 1.070 173 S HN 0.313 nan 8.310 nan 0.000 0.480 174 K N 1.383 121.684 120.400 -0.166 0.000 2.322 174 K HA 0.203 4.523 4.320 0.000 0.000 0.283 174 K C 0.088 176.507 176.600 -0.302 0.000 1.042 174 K CA -0.135 55.848 56.287 -0.506 0.000 0.958 174 K CB 0.545 32.784 32.500 -0.434 0.000 0.984 174 K HN 0.665 nan 8.250 nan 0.000 0.473 175 Q N 0.561 120.158 119.800 -0.338 0.000 2.237 175 Q HA 0.113 4.453 4.340 0.000 0.000 0.219 175 Q C 1.055 176.959 176.000 -0.160 0.000 0.999 175 Q CA -0.467 55.219 55.803 -0.193 0.000 0.959 175 Q CB 1.071 29.707 28.738 -0.171 0.000 1.173 175 Q HN 0.606 nan 8.270 nan 0.000 0.527 176 S N 1.240 116.879 115.700 -0.102 0.000 2.419 176 S HA -0.137 4.333 4.470 0.000 0.000 0.233 176 S C 1.176 175.728 174.600 -0.081 0.000 1.016 176 S CA 1.450 59.603 58.200 -0.078 0.000 0.974 176 S CB -0.246 62.923 63.200 -0.052 0.000 0.786 176 S HN 0.641 nan 8.310 nan 0.000 0.492 177 N N 1.033 119.680 118.700 -0.089 0.000 2.383 177 N HA 0.051 4.791 4.740 0.000 0.000 0.192 177 N C -0.066 175.385 175.510 -0.098 0.000 1.141 177 N CA 0.167 53.170 53.050 -0.078 0.000 0.851 177 N CB -0.526 37.924 38.487 -0.061 0.000 0.976 177 N HN 0.156 nan 8.380 nan 0.000 0.465 178 N N -1.258 117.357 118.700 -0.141 0.000 2.984 178 N HA -0.163 4.577 4.740 0.000 0.000 0.227 178 N C -0.598 174.805 175.510 -0.178 0.000 0.903 178 N CA 0.913 53.866 53.050 -0.163 0.000 0.995 178 N CB -0.999 37.431 38.487 -0.096 0.000 1.065 178 N HN 0.522 nan 8.380 nan 0.000 0.585 179 K N -0.325 119.981 120.400 -0.156 0.000 2.362 179 K HA 0.465 4.785 4.320 0.000 0.000 0.245 179 K C -0.196 176.172 176.600 -0.387 0.000 1.040 179 K CA -0.143 56.099 56.287 -0.075 0.000 0.961 179 K CB 0.455 32.940 32.500 -0.026 0.000 1.252 179 K HN -0.002 nan 8.250 nan 0.000 0.503 180 Y N -1.037 118.985 120.300 -0.463 0.000 2.562 180 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 180 Y C -0.286 175.024 175.900 -0.983 0.000 1.025 180 Y CA -0.951 56.718 58.100 -0.718 0.000 1.082 180 Y CB 2.292 40.225 38.460 -0.878 0.000 1.264 180 Y HN 0.602 nan 8.280 nan 0.000 0.478 181 A N 0.943 123.555 122.820 -0.347 0.000 2.469 181 A HA 0.997 5.317 4.320 0.000 0.000 0.299 181 A C -1.447 176.285 177.584 0.246 0.000 1.098 181 A CA -0.205 51.819 52.037 -0.020 0.000 0.737 181 A CB 1.512 20.517 19.000 0.007 0.000 1.312 181 A HN 1.056 nan 8.150 nan 0.000 0.414 182 A N -0.037 122.992 122.820 0.348 0.000 2.599 182 A HA 0.917 5.237 4.320 0.000 0.000 0.290 182 A C -0.479 177.215 177.584 0.184 0.000 1.101 182 A CA 0.160 52.362 52.037 0.275 0.000 0.674 182 A CB 0.951 20.143 19.000 0.320 0.000 1.277 182 A HN 2.356 nan 8.150 nan 0.000 0.419 183 S N -0.477 115.317 115.700 0.158 0.000 2.564 183 S HA 0.874 5.344 4.470 0.000 0.000 0.274 183 S C -0.663 174.005 174.600 0.113 0.000 1.124 183 S CA -0.325 57.927 58.200 0.085 0.000 0.869 183 S CB 1.658 64.901 63.200 0.072 0.000 1.105 183 S HN 1.829 nan 8.310 nan 0.000 0.472 184 S N 0.419 116.135 115.700 0.025 0.000 2.541 184 S HA 0.728 5.198 4.470 0.000 0.000 0.280 184 S C -2.119 172.551 174.600 0.116 0.000 1.112 184 S CA -0.565 57.771 58.200 0.227 0.000 0.925 184 S CB 0.748 64.175 63.200 0.379 0.000 1.067 184 S HN 0.642 nan 8.310 nan 0.000 0.479 185 Y N 2.691 123.102 120.300 0.184 0.000 2.376 185 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 185 Y C -0.465 175.225 175.900 -0.349 0.000 0.965 185 Y CA -0.916 57.172 58.100 -0.021 0.000 1.078 185 Y CB 1.749 40.184 38.460 -0.042 0.000 1.193 185 Y HN 0.541 nan 8.280 nan 0.000 0.452 186 L N 2.985 123.855 121.223 -0.588 0.000 2.298 186 L HA 0.593 4.933 4.340 0.000 0.000 0.284 186 L C -0.614 175.981 176.870 -0.459 0.000 1.013 186 L CA -0.133 54.204 54.840 -0.837 0.000 0.824 186 L CB 1.188 42.293 42.059 -1.590 0.000 1.221 186 L HN 0.511 nan 8.230 nan 0.000 0.418 187 S N 6.431 121.949 115.700 -0.303 0.000 2.499 187 S HA 0.797 5.267 4.470 0.000 0.000 0.279 187 S C -0.429 174.051 174.600 -0.199 0.000 1.219 187 S CA -0.576 57.496 58.200 -0.213 0.000 1.062 187 S CB 0.621 63.737 63.200 -0.139 0.000 0.978 187 S HN 0.653 nan 8.310 nan 0.000 0.489 188 L N 0.363 121.474 121.223 -0.186 0.000 2.403 188 L HA 0.811 5.151 4.340 0.000 0.000 0.253 188 L C -0.122 176.714 176.870 -0.056 0.000 1.045 188 L CA -1.256 53.516 54.840 -0.113 0.000 0.845 188 L CB 1.541 43.507 42.059 -0.154 0.000 1.447 188 L HN 0.550 nan 8.230 nan 0.000 0.411 189 T N -3.334 111.228 114.554 0.014 0.000 2.882 189 T HA 0.423 4.773 4.350 0.000 0.000 0.287 189 T C -2.015 172.736 174.700 0.086 0.000 1.014 189 T CA -1.519 60.603 62.100 0.036 0.000 1.049 189 T CB 1.188 70.087 68.868 0.051 0.000 1.001 189 T HN 0.544 nan 8.240 nan 0.000 0.525 190 P HA -0.088 nan 4.420 nan 0.000 0.218 190 P C 1.448 178.863 177.300 0.190 0.000 1.148 190 P CA 0.877 64.074 63.100 0.160 0.000 0.822 190 P CB 0.117 31.884 31.700 0.111 0.000 0.784 191 E N 0.071 120.348 120.200 0.128 0.000 2.077 191 E HA -0.211 4.139 4.350 0.000 0.000 0.193 191 E C 2.033 178.723 176.600 0.150 0.000 0.989 191 E CA 1.567 58.032 56.400 0.108 0.000 0.800 191 E CB -0.743 28.999 29.700 0.071 0.000 0.746 191 E HN 0.249 nan 8.360 nan 0.000 0.452 192 Q N -0.703 119.218 119.800 0.201 0.000 2.084 192 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 192 Q C 2.012 178.307 176.000 0.492 0.000 0.978 192 Q CA 1.442 57.438 55.803 0.321 0.000 0.844 192 Q CB -0.531 28.391 28.738 0.307 0.000 0.898 192 Q HN 0.533 nan 8.270 nan 0.000 0.426 193 W N 1.864 123.255 121.300 0.150 0.000 2.342 193 W HA -0.225 4.435 4.660 0.000 0.000 0.297 193 W C 1.220 177.858 176.519 0.198 0.000 1.213 193 W CA 1.102 58.531 57.345 0.139 0.000 1.251 193 W CB 0.127 29.586 29.460 -0.001 0.000 1.136 193 W HN 0.072 nan 8.180 nan 0.000 0.526 194 K N -0.017 120.424 120.400 0.068 0.000 2.217 194 K HA -0.067 4.253 4.320 0.000 0.000 0.202 194 K C 1.907 178.468 176.600 -0.066 0.000 1.051 194 K CA 1.321 57.556 56.287 -0.086 0.000 0.952 194 K CB -0.211 32.277 32.500 -0.020 0.000 0.736 194 K HN -0.087 nan 8.250 nan 0.000 0.453 195 S N 0.000 115.699 115.700 -0.002 0.000 2.593 195 S HA 0.046 4.516 4.470 0.000 0.000 0.217 195 S C 0.055 174.412 174.600 -0.405 0.000 0.966 195 S CA 0.117 58.215 58.200 -0.170 0.000 0.914 195 S CB -0.044 63.046 63.200 -0.184 0.000 0.776 195 S HN 0.264 nan 8.310 nan 0.000 0.523 196 H N -0.329 118.742 119.070 0.001 0.000 2.797 196 H HA 0.377 4.933 4.556 0.000 0.000 0.372 196 H C 0.527 175.799 175.328 -0.092 0.000 1.168 196 H CA -0.742 55.274 56.048 -0.054 0.000 1.163 196 H CB 1.254 30.943 29.762 -0.122 0.000 1.778 196 H HN -0.022 nan 8.280 nan 0.000 0.551 197 R N 0.549 121.068 120.500 0.032 0.000 2.115 197 R HA -0.017 4.323 4.340 0.000 0.000 0.230 197 R C 0.278 176.568 176.300 -0.016 0.000 1.111 197 R CA 1.181 57.269 56.100 -0.019 0.000 0.976 197 R CB 0.223 30.515 30.300 -0.013 0.000 0.870 197 R HN 0.629 nan 8.270 nan 0.000 0.445 198 S N -2.274 113.443 115.700 0.028 0.000 2.615 198 S HA 0.402 4.872 4.470 0.000 0.000 0.268 198 S C -1.500 173.180 174.600 0.134 0.000 1.146 198 S CA -1.100 57.165 58.200 0.108 0.000 0.818 198 S CB 1.080 64.330 63.200 0.084 0.000 1.111 198 S HN 0.090 nan 8.310 nan 0.000 0.465 199 Y N 0.048 120.499 120.300 0.251 0.000 2.536 199 Y HA 0.757 5.307 4.550 0.000 0.000 0.347 199 Y C 0.141 176.177 175.900 0.226 0.000 1.000 199 Y CA -0.472 57.787 58.100 0.265 0.000 1.051 199 Y CB 2.813 41.514 38.460 0.402 0.000 1.259 199 Y HN 0.858 nan 8.280 nan 0.000 0.468 200 S N 0.944 116.836 115.700 0.319 0.000 2.536 200 S HA 0.407 4.877 4.470 0.000 0.000 0.287 200 S C -1.572 172.990 174.600 -0.063 0.000 1.101 200 S CA -0.685 57.584 58.200 0.115 0.000 0.950 200 S CB 1.664 64.877 63.200 0.021 0.000 1.056 200 S HN 0.735 nan 8.310 nan 0.000 0.481 201 c N 3.422 121.797 118.600 -0.376 0.000 2.281 201 c HA 0.567 5.137 4.570 0.000 0.000 0.325 201 c C -0.592 173.207 174.090 -0.485 0.000 1.282 201 c CA -0.280 55.523 56.329 -0.876 0.000 1.640 201 c CB -0.630 41.208 42.510 -1.120 0.000 2.288 201 c HN 0.874 nan 8.230 nan 0.000 0.507 202 Q N 4.598 124.137 119.800 -0.434 0.000 2.341 202 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 202 Q C -1.017 174.836 176.000 -0.244 0.000 1.013 202 Q CA -0.465 55.185 55.803 -0.253 0.000 0.798 202 Q CB 2.151 30.791 28.738 -0.163 0.000 1.253 202 Q HN 0.640 nan 8.270 nan 0.000 0.457 203 V N 2.686 122.476 119.914 -0.207 0.000 2.347 203 V HA 0.337 4.457 4.120 0.000 0.000 0.280 203 V C -0.049 175.962 176.094 -0.138 0.000 1.021 203 V CA -0.478 61.706 62.300 -0.193 0.000 0.847 203 V CB 1.587 33.280 31.823 -0.216 0.000 0.990 203 V HN 0.733 nan 8.190 nan 0.000 0.444 204 T N 4.333 118.815 114.554 -0.120 0.000 2.795 204 T HA 0.513 4.863 4.350 0.000 0.000 0.282 204 T C -0.764 173.901 174.700 -0.058 0.000 0.980 204 T CA -0.208 61.846 62.100 -0.078 0.000 1.012 204 T CB 0.543 69.368 68.868 -0.073 0.000 0.936 204 T HN 0.840 nan 8.240 nan 0.000 0.457 205 H N 2.069 121.053 119.070 -0.142 0.000 2.934 205 H HA 0.298 4.854 4.556 0.000 0.000 0.340 205 H C -0.289 174.990 175.328 -0.082 0.000 1.008 205 H CA -0.425 55.537 56.048 -0.144 0.000 1.317 205 H CB 0.667 30.328 29.762 -0.169 0.000 1.670 205 H HN 0.527 nan 8.280 nan 0.000 0.516 206 E N 3.943 123.836 120.200 -0.511 0.000 2.238 206 E HA -0.246 4.104 4.350 0.000 0.000 0.219 206 E C 1.040 177.546 176.600 -0.156 0.000 1.275 206 E CA 1.413 57.602 56.400 -0.352 0.000 0.714 206 E CB -1.747 27.703 29.700 -0.416 0.000 1.154 206 E HN 1.202 nan 8.360 nan 0.000 0.363 207 G N -1.148 107.582 108.800 -0.116 0.000 2.179 207 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 207 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 207 G C 0.271 175.146 174.900 -0.042 0.000 0.977 207 G CA 0.519 45.579 45.100 -0.068 0.000 0.641 207 G HN 0.452 nan 8.290 nan 0.000 0.533 208 S N -0.014 115.669 115.700 -0.029 0.000 2.503 208 S HA 0.743 5.213 4.470 0.000 0.000 0.301 208 S C -0.078 174.515 174.600 -0.012 0.000 1.087 208 S CA -0.233 57.961 58.200 -0.010 0.000 1.042 208 S CB 2.139 65.347 63.200 0.014 0.000 1.043 208 S HN 0.379 nan 8.310 nan 0.000 0.489 209 T N 2.158 116.696 114.554 -0.026 0.000 2.824 209 T HA 0.536 4.886 4.350 0.000 0.000 0.280 209 T C -0.582 174.090 174.700 -0.048 0.000 0.995 209 T CA -0.468 61.605 62.100 -0.045 0.000 1.009 209 T CB 1.123 69.959 68.868 -0.054 0.000 0.955 209 T HN 0.334 nan 8.240 nan 0.000 0.452 210 V N 3.328 123.201 119.914 -0.068 0.000 2.384 210 V HA 0.479 4.599 4.120 0.000 0.000 0.287 210 V C 0.051 176.084 176.094 -0.102 0.000 1.020 210 V CA -0.739 61.517 62.300 -0.073 0.000 0.850 210 V CB 1.501 33.279 31.823 -0.074 0.000 0.987 210 V HN 0.877 nan 8.190 nan 0.000 0.436 211 E N 4.638 124.784 120.200 -0.090 0.000 2.199 211 E HA 0.558 4.908 4.350 0.000 0.000 0.269 211 E C -1.225 175.318 176.600 -0.095 0.000 0.899 211 E CA -0.885 55.451 56.400 -0.107 0.000 0.772 211 E CB 1.593 31.244 29.700 -0.081 0.000 1.155 211 E HN 0.423 nan 8.360 nan 0.000 0.408 212 K N 1.975 122.306 120.400 -0.116 0.000 2.318 212 K HA 0.511 4.831 4.320 0.000 0.000 0.249 212 K C -1.126 175.446 176.600 -0.046 0.000 0.942 212 K CA -0.770 55.467 56.287 -0.084 0.000 0.808 212 K CB 2.237 34.673 32.500 -0.107 0.000 1.189 212 K HN 0.573 nan 8.250 nan 0.000 0.428 213 T N 0.606 115.162 114.554 0.004 0.000 2.893 213 T HA 0.547 4.897 4.350 0.000 0.000 0.293 213 T C -0.669 174.101 174.700 0.116 0.000 1.027 213 T CA -0.761 61.381 62.100 0.070 0.000 0.988 213 T CB 1.656 70.555 68.868 0.053 0.000 1.043 213 T HN 0.386 nan 8.240 nan 0.000 0.461 214 V N -0.635 119.415 119.914 0.227 0.000 2.962 214 V HA 1.073 5.193 4.120 0.000 0.000 0.313 214 V C -0.729 175.594 176.094 0.382 0.000 1.099 214 V CA -1.291 61.190 62.300 0.301 0.000 0.971 214 V CB 1.510 33.549 31.823 0.360 0.000 1.028 214 V HN 1.178 nan 8.190 nan 0.000 0.430 215 A N 3.112 126.098 122.820 0.276 0.000 2.475 215 A HA 0.959 5.279 4.320 0.000 0.000 0.301 215 A C -2.166 175.349 177.584 -0.114 0.000 1.059 215 A CA -1.659 50.386 52.037 0.014 0.000 0.710 215 A CB 1.888 20.884 19.000 -0.007 0.000 1.288 215 A HN 0.656 nan 8.150 nan 0.000 0.408 216 P HA -0.078 nan 4.420 nan 0.000 0.223 216 P C 1.002 178.227 177.300 -0.125 0.000 1.151 216 P CA 2.012 64.765 63.100 -0.579 0.000 0.787 216 P CB 0.099 31.164 31.700 -1.059 0.000 0.788 217 T N -4.026 110.470 114.554 -0.098 0.000 3.084 217 T HA 0.143 4.493 4.350 0.000 0.000 0.270 217 T C 0.565 175.271 174.700 0.010 0.000 1.008 217 T CA -0.537 61.547 62.100 -0.027 0.000 0.900 217 T CB -0.321 68.520 68.868 -0.045 0.000 1.084 217 T HN 0.260 nan 8.240 nan 0.000 0.538 218 E N 0.044 120.261 120.200 0.029 0.000 2.351 218 E HA 0.424 4.774 4.350 0.000 0.000 0.255 218 E C -0.844 175.793 176.600 0.061 0.000 1.188 218 E CA -1.081 55.343 56.400 0.041 0.000 0.940 218 E CB 1.113 30.842 29.700 0.048 0.000 1.094 218 E HN 0.160 nan 8.360 nan 0.000 0.474 219 C N 2.821 122.152 119.300 0.051 0.000 3.188 219 C HA 0.358 4.818 4.460 0.000 0.000 0.230 219 C C 0.215 175.234 174.990 0.048 0.000 1.239 219 C CA -0.184 58.867 59.018 0.056 0.000 1.494 219 C CB -1.442 26.325 27.740 0.045 0.000 1.798 219 C HN 0.694 nan 8.230 nan 0.000 0.458 220 S N 0.000 115.733 115.700 0.056 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.223 58.200 0.039 0.000 1.107 220 S CB 0.000 63.223 63.200 0.039 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517