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 1vq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N -0.087 120.407 120.500 -0.009 0.000 2.787 2 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 2 R C 0.026 176.318 176.300 -0.013 0.000 0.993 2 R CA -1.018 55.078 56.100 -0.007 0.000 0.993 2 R CB 1.370 31.672 30.300 0.003 0.000 1.155 2 R HN 0.419 nan 8.270 nan 0.000 0.486 3 R N 2.364 122.855 120.500 -0.015 0.000 2.570 3 R HA 0.088 4.428 4.340 -0.000 0.000 0.277 3 R C 0.685 176.977 176.300 -0.015 0.000 1.039 3 R CA 0.028 56.113 56.100 -0.025 0.000 1.065 3 R CB -0.253 30.029 30.300 -0.030 0.000 0.964 3 R HN 0.609 nan 8.270 nan 0.000 0.428 4 I N -1.075 119.482 120.570 -0.023 0.000 3.079 4 I HA -0.019 4.151 4.170 -0.000 0.000 0.295 4 I C 1.630 177.752 176.117 0.009 0.000 1.094 4 I CA -0.562 60.746 61.300 0.013 0.000 1.295 4 I CB 0.495 38.501 38.000 0.009 0.000 1.443 4 I HN 0.572 nan 8.210 nan 0.000 0.607 5 Q N 2.175 122.000 119.800 0.043 0.000 2.112 5 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 5 Q C 1.972 177.949 176.000 -0.039 0.000 0.987 5 Q CA 2.332 58.158 55.803 0.040 0.000 0.858 5 Q CB -0.452 28.334 28.738 0.081 0.000 0.905 5 Q HN 1.054 nan 8.270 nan 0.000 0.420 6 G N -0.093 108.688 108.800 -0.032 0.000 2.501 6 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 6 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 6 G C 1.091 175.913 174.900 -0.130 0.000 1.114 6 G CA 0.670 45.725 45.100 -0.074 0.000 0.757 6 G HN 0.424 nan 8.290 nan 0.000 0.559 7 Q N -0.869 118.859 119.800 -0.120 0.000 2.250 7 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 7 Q C 2.780 178.668 176.000 -0.186 0.000 0.941 7 Q CA 0.148 55.874 55.803 -0.127 0.000 0.872 7 Q CB 0.102 28.790 28.738 -0.083 0.000 0.965 7 Q HN 0.178 nan 8.270 nan 0.000 0.480 8 R N 0.798 121.165 120.500 -0.222 0.000 2.075 8 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 8 R C 2.009 177.883 176.300 -0.710 0.000 1.126 8 R CA 1.187 57.110 56.100 -0.295 0.000 0.963 8 R CB -0.236 29.994 30.300 -0.116 0.000 0.858 8 R HN 0.142 nan 8.270 nan 0.000 0.435 9 R N -0.814 119.087 120.500 -0.999 0.000 2.143 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 9 R C 2.271 178.259 176.300 -0.520 0.000 1.126 9 R CA 1.821 57.246 56.100 -1.124 0.000 0.927 9 R CB -1.074 28.909 30.300 -0.528 0.000 0.860 9 R HN 0.443 nan 8.270 nan 0.000 0.433 10 G N 0.992 109.613 108.800 -0.298 0.000 2.545 10 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.222 10 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.222 10 G C 1.279 176.108 174.900 -0.118 0.000 1.126 10 G CA 1.038 46.043 45.100 -0.159 0.000 0.754 10 G HN 0.363 nan 8.290 nan 0.000 0.583 11 R N 0.152 120.571 120.500 -0.135 0.000 2.249 11 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 11 R C 1.859 178.149 176.300 -0.018 0.000 1.121 11 R CA 0.455 56.517 56.100 -0.062 0.000 0.997 11 R CB -0.360 29.912 30.300 -0.046 0.000 0.867 11 R HN 0.437 nan 8.270 nan 0.000 0.465 12 G N 1.995 110.785 108.800 -0.017 0.000 2.295 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 12 G C 0.262 175.228 174.900 0.111 0.000 1.055 12 G CA 0.540 45.674 45.100 0.056 0.000 0.922 12 G HN 0.461 nan 8.290 nan 0.000 0.503 13 T N -2.645 112.028 114.554 0.197 0.000 2.788 13 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 13 T C 1.648 176.446 174.700 0.164 0.000 1.007 13 T CA 0.619 62.828 62.100 0.182 0.000 1.005 13 T CB 1.588 70.585 68.868 0.215 0.000 1.012 13 T HN 0.709 nan 8.240 nan 0.000 0.530 14 S N 0.455 116.199 115.700 0.074 0.000 2.368 14 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 14 S C 2.113 176.697 174.600 -0.027 0.000 1.044 14 S CA 2.301 60.513 58.200 0.021 0.000 1.062 14 S CB -1.461 61.735 63.200 -0.006 0.000 0.931 14 S HN 0.844 nan 8.310 nan 0.000 0.440 15 T N 0.747 115.231 114.554 -0.118 0.000 2.760 15 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 15 T C 1.089 175.513 174.700 -0.460 0.000 1.047 15 T CA 1.781 63.667 62.100 -0.357 0.000 1.139 15 T CB -0.441 68.048 68.868 -0.632 0.000 0.855 15 T HN 0.559 nan 8.240 nan 0.000 0.471 16 F N 0.130 120.088 119.950 0.013 0.000 2.721 16 F HA 0.340 4.867 4.527 -0.000 0.000 0.301 16 F C 1.388 177.196 175.800 0.013 0.000 1.096 16 F CA -0.492 57.518 58.000 0.016 0.000 1.308 16 F CB 0.058 39.066 39.000 0.014 0.000 1.086 16 F HN -0.218 nan 8.300 nan 0.000 0.587 17 R N 0.855 121.438 120.500 0.140 0.000 2.560 17 R HA 0.597 4.937 4.340 -0.000 0.000 0.270 17 R C 0.072 176.391 176.300 0.031 0.000 1.074 17 R CA -0.342 55.807 56.100 0.081 0.000 1.140 17 R CB 0.693 31.026 30.300 0.055 0.000 1.073 17 R HN 0.092 nan 8.270 nan 0.000 0.527 18 A N 2.744 125.564 122.820 0.000 0.000 2.316 18 A HA 0.319 4.639 4.320 -0.000 0.000 0.284 18 A C -1.917 175.539 177.584 -0.214 0.000 1.115 18 A CA -1.500 50.495 52.037 -0.071 0.000 0.812 18 A CB 0.284 19.272 19.000 -0.019 0.000 1.064 18 A HN 0.555 nan 8.150 nan 0.000 0.489 19 P HA 0.053 nan 4.420 nan 0.000 0.238 19 P C 0.658 177.507 177.300 -0.752 0.000 1.714 19 P CA 0.151 63.022 63.100 -0.380 0.000 0.908 19 P CB -0.162 31.340 31.700 -0.331 0.000 1.893 20 S N 1.518 116.850 115.700 -0.612 0.000 2.408 20 S HA -0.239 4.231 4.470 -0.000 0.000 0.241 20 S C 1.811 176.224 174.600 -0.312 0.000 1.080 20 S CA 1.974 59.850 58.200 -0.539 0.000 1.109 20 S CB -1.243 61.862 63.200 -0.160 0.000 0.966 20 S HN 0.644 nan 8.310 nan 0.000 0.449 21 H N 0.589 119.551 119.070 -0.180 0.000 2.541 21 H HA 0.082 4.638 4.556 -0.000 0.000 0.289 21 H C 1.729 177.031 175.328 -0.044 0.000 1.054 21 H CA 1.112 57.113 56.048 -0.079 0.000 1.250 21 H CB -0.316 29.410 29.762 -0.059 0.000 1.369 21 H HN 0.366 nan 8.280 nan 0.000 0.578 22 R N -0.366 119.784 120.500 -0.585 0.000 2.308 22 R HA 0.156 4.496 4.340 -0.000 0.000 0.202 22 R C 0.055 176.378 176.300 0.038 0.000 0.898 22 R CA -0.241 55.683 56.100 -0.294 0.000 1.046 22 R CB 0.411 30.495 30.300 -0.360 0.000 1.026 22 R HN 0.304 nan 8.270 nan 0.000 0.512 23 Y N 0.997 121.226 120.300 -0.119 0.000 2.397 23 Y HA -0.054 4.496 4.550 -0.000 0.000 0.335 23 Y C 1.519 177.393 175.900 -0.045 0.000 1.213 23 Y CA -0.303 57.755 58.100 -0.070 0.000 1.391 23 Y CB 0.992 39.418 38.460 -0.057 0.000 1.293 23 Y HN -0.103 nan 8.280 nan 0.000 0.557 24 K N 2.032 122.488 120.400 0.095 0.000 2.017 24 K HA 0.216 4.536 4.320 -0.000 0.000 0.207 24 K C -0.079 176.539 176.600 0.030 0.000 1.035 24 K CA 0.756 57.067 56.287 0.040 0.000 0.947 24 K CB 0.112 32.611 32.500 -0.002 0.000 0.749 24 K HN 0.628 nan 8.250 nan 0.000 0.443 25 A N 0.951 123.771 122.820 -0.001 0.000 2.539 25 A HA 0.230 4.550 4.320 -0.000 0.000 0.296 25 A C -1.666 175.907 177.584 -0.019 0.000 1.073 25 A CA -0.671 51.365 52.037 -0.001 0.000 0.700 25 A CB 1.500 20.498 19.000 -0.003 0.000 1.296 25 A HN 0.182 nan 8.150 nan 0.000 0.405 26 D N 2.586 122.981 120.400 -0.009 0.000 2.517 26 D HA 0.246 4.886 4.640 -0.000 0.000 0.220 26 D C -0.140 176.134 176.300 -0.043 0.000 1.158 26 D CA -0.031 53.955 54.000 -0.023 0.000 0.992 26 D CB -0.289 40.505 40.800 -0.010 0.000 1.058 26 D HN 0.466 nan 8.370 nan 0.000 0.516 27 L N 3.122 124.307 121.223 -0.062 0.000 2.700 27 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 27 L C 0.812 177.615 176.870 -0.111 0.000 1.176 27 L CA 0.839 55.634 54.840 -0.075 0.000 0.961 27 L CB -0.059 41.947 42.059 -0.088 0.000 1.249 27 L HN 0.219 nan 8.230 nan 0.000 0.487 28 E N 1.736 121.876 120.200 -0.100 0.000 2.343 28 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 28 E C -1.041 175.513 176.600 -0.076 0.000 0.910 28 E CA -1.046 55.271 56.400 -0.137 0.000 0.757 28 E CB 1.825 31.476 29.700 -0.082 0.000 1.218 28 E HN 0.417 nan 8.360 nan 0.000 0.435 29 H N 1.776 120.830 119.070 -0.027 0.000 2.897 29 H HA 0.102 4.658 4.556 -0.000 0.000 0.347 29 H C 0.462 175.757 175.328 -0.055 0.000 1.068 29 H CA 0.545 56.578 56.048 -0.026 0.000 1.426 29 H CB 0.475 30.223 29.762 -0.022 0.000 1.410 29 H HN 0.223 nan 8.280 nan 0.000 0.597 30 R N 1.922 122.454 120.500 0.053 0.000 2.774 30 R HA 0.129 4.469 4.340 -0.000 0.000 0.269 30 R C 0.124 176.385 176.300 -0.066 0.000 1.068 30 R CA -0.109 55.937 56.100 -0.090 0.000 1.180 30 R CB 0.608 30.735 30.300 -0.288 0.000 1.077 30 R HN 0.507 nan 8.270 nan 0.000 0.513 31 K N 1.049 121.394 120.400 -0.091 0.000 2.265 31 K HA 0.319 4.639 4.320 -0.000 0.000 0.267 31 K C -1.094 175.457 176.600 -0.082 0.000 0.994 31 K CA -0.486 55.762 56.287 -0.065 0.000 0.860 31 K CB 1.965 34.435 32.500 -0.050 0.000 1.099 31 K HN 0.165 nan 8.250 nan 0.000 0.448 32 V N 3.727 123.603 119.914 -0.064 0.000 2.448 32 V HA 0.046 4.166 4.120 -0.000 0.000 0.295 32 V C 0.629 176.701 176.094 -0.037 0.000 1.025 32 V CA -0.645 61.621 62.300 -0.057 0.000 0.859 32 V CB 1.386 33.178 31.823 -0.050 0.000 0.988 32 V HN 0.766 nan 8.190 nan 0.000 0.431 33 E N 2.355 122.536 120.200 -0.032 0.000 2.086 33 E HA -0.142 4.208 4.350 -0.000 0.000 0.205 33 E C 0.702 177.292 176.600 -0.017 0.000 1.027 33 E CA 1.975 58.362 56.400 -0.022 0.000 0.830 33 E CB 0.072 29.762 29.700 -0.017 0.000 0.751 33 E HN 0.804 nan 8.360 nan 0.000 0.456 34 D N -5.177 115.214 120.400 -0.015 0.000 3.035 34 D HA 0.161 4.801 4.640 -0.000 0.000 0.341 34 D C 0.567 176.863 176.300 -0.007 0.000 1.425 34 D CA 0.390 54.384 54.000 -0.011 0.000 0.767 34 D CB 0.055 40.850 40.800 -0.007 0.000 1.360 34 D HN 0.265 nan 8.370 nan 0.000 0.469 35 G N 1.091 109.889 108.800 -0.003 0.000 2.435 35 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.245 35 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.245 35 G C 0.635 175.537 174.900 0.003 0.000 1.073 35 G CA 1.830 46.930 45.100 0.001 0.000 0.638 35 G HN 1.551 nan 8.290 nan 0.000 0.521 36 D N -2.181 118.220 120.400 0.002 0.000 2.653 36 D HA -0.293 4.347 4.640 -0.000 0.000 0.184 36 D C 1.970 178.281 176.300 0.019 0.000 0.993 36 D CA 2.942 56.946 54.000 0.007 0.000 1.027 36 D CB -1.745 39.059 40.800 0.006 0.000 1.089 36 D HN 1.942 nan 8.370 nan 0.000 0.447 37 V N -1.202 118.723 119.914 0.018 0.000 2.736 37 V HA -0.137 3.983 4.120 -0.000 0.000 0.262 37 V C 1.512 177.634 176.094 0.048 0.000 1.114 37 V CA 1.265 63.581 62.300 0.027 0.000 1.133 37 V CB -0.919 30.917 31.823 0.021 0.000 0.703 37 V HN 0.420 nan 8.190 nan 0.000 0.495 38 I N 2.063 122.664 120.570 0.052 0.000 2.668 38 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 38 I C 0.495 176.720 176.117 0.180 0.000 1.168 38 I CA 1.164 62.524 61.300 0.101 0.000 1.424 38 I CB -0.343 37.679 38.000 0.037 0.000 1.377 38 I HN 0.578 nan 8.210 nan 0.000 0.560 39 A N 4.806 127.779 122.820 0.255 0.000 2.609 39 A HA 0.944 5.264 4.320 -0.000 0.000 0.291 39 A C -0.350 177.295 177.584 0.103 0.000 1.096 39 A CA -0.067 52.082 52.037 0.186 0.000 0.684 39 A CB 1.960 21.002 19.000 0.070 0.000 1.282 39 A HN 0.837 nan 8.150 nan 0.000 0.412 40 G N -0.914 107.751 108.800 -0.225 0.000 2.608 40 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 40 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 40 G C -1.217 173.470 174.900 -0.354 0.000 1.425 40 G CA -0.207 44.591 45.100 -0.503 0.000 0.787 40 G HN 0.862 nan 8.290 nan 0.000 0.484 41 T N 0.346 114.724 114.554 -0.293 0.000 2.829 41 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 41 T C 0.125 174.721 174.700 -0.174 0.000 0.999 41 T CA -0.341 61.650 62.100 -0.182 0.000 0.983 41 T CB 1.806 70.609 68.868 -0.110 0.000 0.968 41 T HN 0.451 nan 8.240 nan 0.000 0.446 42 V N 4.079 123.917 119.914 -0.127 0.000 2.485 42 V HA 0.038 4.158 4.120 -0.000 0.000 0.287 42 V C 1.163 177.217 176.094 -0.068 0.000 1.022 42 V CA 0.270 62.513 62.300 -0.094 0.000 1.067 42 V CB 0.840 32.624 31.823 -0.065 0.000 0.967 42 V HN 0.845 nan 8.190 nan 0.000 0.479 43 V N 3.367 123.246 119.914 -0.058 0.000 3.307 43 V HA 0.211 4.331 4.120 -0.000 0.000 0.253 43 V C 0.355 176.435 176.094 -0.024 0.000 1.149 43 V CA 1.031 63.308 62.300 -0.038 0.000 1.112 43 V CB 0.121 31.925 31.823 -0.032 0.000 0.777 43 V HN 1.072 nan 8.190 nan 0.000 0.464 44 D N -1.955 118.432 120.400 -0.021 0.000 2.807 44 D HA 0.274 4.914 4.640 -0.000 0.000 0.279 44 D C -1.968 174.327 176.300 -0.009 0.000 1.247 44 D CA -0.474 53.519 54.000 -0.012 0.000 0.749 44 D CB 1.143 41.940 40.800 -0.005 0.000 1.264 44 D HN -0.181 nan 8.370 nan 0.000 0.421 45 I N 2.183 122.751 120.570 -0.002 0.000 2.410 45 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 45 I C -0.039 176.086 176.117 0.013 0.000 1.009 45 I CA -0.413 60.888 61.300 0.002 0.000 1.111 45 I CB 1.094 39.095 38.000 0.002 0.000 1.262 45 I HN 0.405 nan 8.210 nan 0.000 0.443 46 E N 3.339 123.548 120.200 0.015 0.000 2.299 46 E HA 0.387 4.737 4.350 -0.000 0.000 0.260 46 E C -1.005 175.625 176.600 0.051 0.000 0.944 46 E CA -0.912 55.509 56.400 0.035 0.000 0.815 46 E CB 2.093 31.808 29.700 0.024 0.000 1.252 46 E HN 0.482 nan 8.360 nan 0.000 0.418 47 H N 0.463 119.521 119.070 -0.021 0.000 2.548 47 H HA 0.168 4.724 4.556 -0.000 0.000 0.331 47 H C -1.218 174.088 175.328 -0.037 0.000 1.093 47 H CA -0.316 55.716 56.048 -0.028 0.000 1.367 47 H CB 0.972 30.719 29.762 -0.024 0.000 1.455 47 H HN 0.258 nan 8.280 nan 0.000 0.519 48 D N 5.293 125.302 120.400 -0.652 0.000 2.427 48 D HA 0.220 4.860 4.640 -0.000 0.000 0.226 48 D C -1.898 174.012 176.300 -0.650 0.000 1.076 48 D CA -2.609 51.100 54.000 -0.485 0.000 0.849 48 D CB 1.615 42.225 40.800 -0.316 0.000 1.052 48 D HN 0.396 nan 8.370 nan 0.000 0.515 49 P HA -0.089 nan 4.420 nan 0.000 0.219 49 P C 0.737 177.854 177.300 -0.305 0.000 1.146 49 P CA 0.887 63.882 63.100 -0.174 0.000 0.808 49 P CB 0.303 32.027 31.700 0.040 0.000 0.779 50 A N -0.742 121.691 122.820 -0.646 0.000 2.123 50 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 50 A C 1.861 179.201 177.584 -0.406 0.000 1.152 50 A CA 0.722 52.225 52.037 -0.890 0.000 0.728 50 A CB -0.352 17.832 19.000 -1.360 0.000 0.814 50 A HN 0.115 nan 8.150 nan 0.000 0.464 51 R N -1.564 118.746 120.500 -0.316 0.000 2.541 51 R HA 0.238 4.578 4.340 -0.000 0.000 0.332 51 R C 0.055 176.267 176.300 -0.146 0.000 0.951 51 R CA 0.503 56.485 56.100 -0.196 0.000 1.136 51 R CB 0.384 30.577 30.300 -0.179 0.000 1.449 51 R HN 0.228 nan 8.270 nan 0.000 0.531 52 S N 0.515 116.110 115.700 -0.176 0.000 3.614 52 S HA -0.201 4.269 4.470 -0.000 0.000 0.360 52 S C -0.253 174.321 174.600 -0.043 0.000 1.023 52 S CA 0.807 58.980 58.200 -0.044 0.000 1.114 52 S CB -1.036 62.186 63.200 0.037 0.000 0.907 52 S HN 0.665 nan 8.310 nan 0.000 0.470 53 A N 0.503 123.228 122.820 -0.158 0.000 2.609 53 A HA 0.855 5.175 4.320 -0.000 0.000 0.291 53 A C -3.018 174.502 177.584 -0.107 0.000 1.096 53 A CA -1.556 50.435 52.037 -0.076 0.000 0.684 53 A CB 1.310 20.270 19.000 -0.066 0.000 1.282 53 A HN 0.117 nan 8.150 nan 0.000 0.412 54 P HA 0.381 nan 4.420 nan 0.000 0.275 54 P C -0.664 176.608 177.300 -0.046 0.000 1.228 54 P CA 0.054 63.139 63.100 -0.024 0.000 0.786 54 P CB 1.501 33.204 31.700 0.005 0.000 0.927 55 V N 2.023 121.911 119.914 -0.043 0.000 2.823 55 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 55 V C -0.898 175.186 176.094 -0.017 0.000 1.072 55 V CA -0.984 61.292 62.300 -0.040 0.000 0.937 55 V CB 1.947 33.733 31.823 -0.061 0.000 1.013 55 V HN 0.749 nan 8.190 nan 0.000 0.430 56 A N 5.143 127.958 122.820 -0.009 0.000 2.276 56 A HA 0.886 5.206 4.320 -0.000 0.000 0.316 56 A C 0.188 177.771 177.584 -0.002 0.000 1.229 56 A CA -0.009 52.024 52.037 -0.006 0.000 0.851 56 A CB 1.022 20.017 19.000 -0.009 0.000 1.165 56 A HN 1.819 nan 8.150 nan 0.000 0.513 57 A N 2.540 125.356 122.820 -0.007 0.000 2.409 57 A HA 0.574 4.894 4.320 -0.000 0.000 0.267 57 A C -0.189 177.378 177.584 -0.029 0.000 1.127 57 A CA -0.121 51.914 52.037 -0.003 0.000 0.795 57 A CB 0.031 19.030 19.000 -0.002 0.000 1.061 57 A HN 1.050 nan 8.150 nan 0.000 0.502 58 V N 2.887 122.783 119.914 -0.029 0.000 2.876 58 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 58 V C -0.246 175.773 176.094 -0.125 0.000 1.085 58 V CA -0.671 61.547 62.300 -0.136 0.000 0.945 58 V CB 2.090 33.764 31.823 -0.247 0.000 1.017 58 V HN 0.961 nan 8.190 nan 0.000 0.428 59 E N 2.770 122.842 120.200 -0.213 0.000 2.155 59 E HA 0.487 4.837 4.350 -0.000 0.000 0.264 59 E C -1.489 174.985 176.600 -0.209 0.000 0.886 59 E CA -0.351 55.988 56.400 -0.102 0.000 0.752 59 E CB 1.861 31.532 29.700 -0.050 0.000 1.133 59 E HN 0.468 nan 8.360 nan 0.000 0.414 60 F N 1.052 121.005 119.950 0.005 0.000 2.370 60 F HA 0.138 4.665 4.527 -0.000 0.000 0.319 60 F C 1.848 177.650 175.800 0.003 0.000 1.129 60 F CA -0.300 57.703 58.000 0.004 0.000 1.109 60 F CB 0.717 39.720 39.000 0.005 0.000 1.262 60 F HN 0.500 nan 8.300 nan 0.000 0.534 61 E N 0.126 120.444 120.200 0.197 0.000 2.219 61 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 61 E C 0.351 177.008 176.600 0.096 0.000 0.998 61 E CA 1.358 57.823 56.400 0.108 0.000 0.818 61 E CB -0.250 29.504 29.700 0.091 0.000 0.741 61 E HN 0.517 nan 8.360 nan 0.000 0.477 62 D N -0.752 119.722 120.400 0.123 0.000 2.722 62 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 62 D C 1.097 177.442 176.300 0.075 0.000 1.249 62 D CA 0.324 54.369 54.000 0.075 0.000 0.830 62 D CB 0.240 41.067 40.800 0.045 0.000 1.025 62 D HN 0.186 nan 8.370 nan 0.000 0.486 63 G N 0.799 109.651 108.800 0.087 0.000 2.270 63 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.268 63 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.268 63 G C 0.063 175.020 174.900 0.094 0.000 0.982 63 G CA 0.303 45.447 45.100 0.074 0.000 0.628 63 G HN 0.482 nan 8.290 nan 0.000 0.544 64 D N 0.833 121.308 120.400 0.125 0.000 2.389 64 D HA 0.299 4.939 4.640 -0.000 0.000 0.263 64 D C 0.786 177.218 176.300 0.220 0.000 1.255 64 D CA 0.268 54.347 54.000 0.131 0.000 0.914 64 D CB 0.770 41.605 40.800 0.058 0.000 1.116 64 D HN 0.316 nan 8.370 nan 0.000 0.502 65 R N 3.061 123.644 120.500 0.138 0.000 2.229 65 R HA 0.358 4.698 4.340 -0.000 0.000 0.332 65 R C -0.875 175.498 176.300 0.121 0.000 0.989 65 R CA -0.383 55.793 56.100 0.125 0.000 0.842 65 R CB 0.444 30.786 30.300 0.069 0.000 1.119 65 R HN 0.337 nan 8.270 nan 0.000 0.456 66 R N 3.858 124.454 120.500 0.160 0.000 2.566 66 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 66 R C -0.836 175.533 176.300 0.115 0.000 1.071 66 R CA -0.813 55.365 56.100 0.129 0.000 0.915 66 R CB 1.677 32.063 30.300 0.143 0.000 1.228 66 R HN 0.391 nan 8.270 nan 0.000 0.449 67 L N 3.014 124.276 121.223 0.065 0.000 2.439 67 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 67 L C 0.054 176.955 176.870 0.051 0.000 1.179 67 L CA -0.070 54.795 54.840 0.042 0.000 0.828 67 L CB 0.616 42.682 42.059 0.013 0.000 1.106 67 L HN 0.542 nan 8.230 nan 0.000 0.467 68 I N 2.252 122.847 120.570 0.041 0.000 2.865 68 I HA 0.224 4.394 4.170 -0.000 0.000 0.302 68 I C -0.791 175.335 176.117 0.015 0.000 1.140 68 I CA -0.956 60.374 61.300 0.050 0.000 1.021 68 I CB 2.082 40.143 38.000 0.102 0.000 1.233 68 I HN 0.318 nan 8.210 nan 0.000 0.427 69 L N 6.325 127.550 121.223 0.004 0.000 2.638 69 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 69 L C 0.020 176.896 176.870 0.011 0.000 1.147 69 L CA 0.342 55.173 54.840 -0.015 0.000 0.941 69 L CB -0.166 41.873 42.059 -0.035 0.000 1.251 69 L HN 0.655 nan 8.230 nan 0.000 0.479 70 A N 8.473 131.293 122.820 -0.001 0.000 2.320 70 A HA 0.686 5.006 4.320 -0.000 0.000 0.287 70 A C -2.298 175.290 177.584 0.006 0.000 1.181 70 A CA -1.199 50.842 52.037 0.006 0.000 0.831 70 A CB 0.105 19.103 19.000 -0.002 0.000 1.102 70 A HN 0.640 nan 8.150 nan 0.000 0.513 71 P HA 0.237 nan 4.420 nan 0.000 0.279 71 P C -0.180 177.124 177.300 0.007 0.000 1.276 71 P CA -0.637 62.472 63.100 0.015 0.000 0.801 71 P CB 0.554 32.268 31.700 0.023 0.000 1.127 72 E N -0.086 120.118 120.200 0.006 0.000 2.383 72 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 72 E C 0.832 177.434 176.600 0.003 0.000 1.050 72 E CA 0.543 56.945 56.400 0.003 0.000 0.896 72 E CB -0.373 29.329 29.700 0.002 0.000 0.982 72 E HN 0.702 nan 8.360 nan 0.000 0.424 73 G N 2.377 111.177 108.800 -0.000 0.000 2.258 73 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.233 73 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.233 73 G C 0.117 175.015 174.900 -0.004 0.000 1.006 73 G CA 0.039 45.138 45.100 -0.001 0.000 0.620 73 G HN 0.546 nan 8.290 nan 0.000 0.511 74 V N 1.741 121.653 119.914 -0.003 0.000 2.585 74 V HA 0.560 4.680 4.120 -0.000 0.000 0.296 74 V C 1.124 177.212 176.094 -0.010 0.000 1.035 74 V CA 0.879 63.175 62.300 -0.008 0.000 1.084 74 V CB 1.081 32.900 31.823 -0.007 0.000 0.953 74 V HN 0.997 nan 8.190 nan 0.000 0.483 75 G N 3.044 111.835 108.800 -0.015 0.000 2.658 75 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 75 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 75 G C -0.948 173.939 174.900 -0.021 0.000 1.320 75 G CA -0.762 44.329 45.100 -0.015 0.000 0.933 75 G HN 0.553 nan 8.290 nan 0.000 0.476 76 V N 0.634 120.536 119.914 -0.020 0.000 2.740 76 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 76 V C 1.662 177.741 176.094 -0.026 0.000 1.054 76 V CA 1.685 63.970 62.300 -0.025 0.000 1.106 76 V CB 0.493 32.304 31.823 -0.020 0.000 0.957 76 V HN 2.041 nan 8.190 nan 0.000 0.486 77 G N 3.500 112.279 108.800 -0.033 0.000 2.345 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 77 G C -0.062 174.815 174.900 -0.038 0.000 1.058 77 G CA 0.050 45.131 45.100 -0.032 0.000 0.632 77 G HN 0.734 nan 8.290 nan 0.000 0.508 78 D N 1.321 121.699 120.400 -0.037 0.000 2.443 78 D HA 0.445 5.085 4.640 -0.000 0.000 0.234 78 D C 0.472 176.738 176.300 -0.055 0.000 1.172 78 D CA 0.704 54.681 54.000 -0.038 0.000 0.878 78 D CB 0.657 41.438 40.800 -0.033 0.000 1.204 78 D HN 0.544 nan 8.370 nan 0.000 0.453 79 E N 1.126 121.296 120.200 -0.050 0.000 2.165 79 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 79 E C -1.127 175.440 176.600 -0.055 0.000 0.889 79 E CA -0.626 55.735 56.400 -0.065 0.000 0.756 79 E CB 0.671 30.342 29.700 -0.048 0.000 1.131 79 E HN 0.324 nan 8.360 nan 0.000 0.411 80 L N 3.113 124.288 121.223 -0.081 0.000 2.334 80 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 80 L C -0.055 176.810 176.870 -0.008 0.000 1.020 80 L CA -0.825 53.990 54.840 -0.042 0.000 0.812 80 L CB 1.715 43.746 42.059 -0.046 0.000 1.264 80 L HN 0.540 nan 8.230 nan 0.000 0.439 81 Q N 1.154 120.976 119.800 0.036 0.000 2.397 81 Q HA 0.700 5.040 4.340 -0.000 0.000 0.275 81 Q C -1.573 174.478 176.000 0.084 0.000 1.090 81 Q CA -0.870 54.974 55.803 0.069 0.000 0.809 81 Q CB 3.404 32.166 28.738 0.038 0.000 1.362 81 Q HN 0.317 nan 8.270 nan 0.000 0.431 82 V N 0.674 120.649 119.914 0.102 0.000 2.524 82 V HA 0.906 5.026 4.120 -0.000 0.000 0.297 82 V C -0.037 176.066 176.094 0.015 0.000 1.035 82 V CA -0.349 61.983 62.300 0.052 0.000 0.867 82 V CB 1.292 33.160 31.823 0.076 0.000 1.004 82 V HN 0.985 nan 8.190 nan 0.000 0.426 83 G N 2.468 111.262 108.800 -0.010 0.000 2.341 83 G HA2 0.313 4.273 3.960 -0.000 0.000 0.293 83 G HA3 0.313 4.273 3.960 -0.000 0.000 0.293 83 G C 0.003 174.897 174.900 -0.011 0.000 1.298 83 G CA 0.048 45.140 45.100 -0.013 0.000 0.868 83 G HN 0.470 nan 8.290 nan 0.000 0.540 84 V N 0.308 120.217 119.914 -0.008 0.000 2.490 84 V HA -0.060 4.060 4.120 -0.000 0.000 0.250 84 V C 2.507 178.603 176.094 0.004 0.000 1.061 84 V CA 2.602 64.901 62.300 -0.002 0.000 1.064 84 V CB -0.312 31.512 31.823 0.001 0.000 0.670 84 V HN 0.656 nan 8.190 nan 0.000 0.461 85 S N -0.202 115.501 115.700 0.005 0.000 2.575 85 S HA 0.436 4.906 4.470 -0.000 0.000 0.215 85 S C 1.047 175.652 174.600 0.008 0.000 0.966 85 S CA 0.236 58.440 58.200 0.007 0.000 0.911 85 S CB -0.103 63.101 63.200 0.007 0.000 0.780 85 S HN 0.570 nan 8.310 nan 0.000 0.514 86 A N 2.138 124.964 122.820 0.008 0.000 2.587 86 A HA 0.047 4.367 4.320 -0.000 0.000 0.233 86 A C 0.549 178.138 177.584 0.009 0.000 1.049 86 A CA 0.152 52.195 52.037 0.011 0.000 0.754 86 A CB 0.016 19.021 19.000 0.009 0.000 0.977 86 A HN 0.459 nan 8.150 nan 0.000 0.509 87 E N 0.467 120.672 120.200 0.009 0.000 2.425 87 E HA 0.141 4.491 4.350 -0.000 0.000 0.258 87 E C -0.437 176.167 176.600 0.007 0.000 1.151 87 E CA 0.004 56.408 56.400 0.007 0.000 0.958 87 E CB 0.264 29.967 29.700 0.005 0.000 0.968 87 E HN 0.553 nan 8.360 nan 0.000 0.451 88 I N 2.818 123.392 120.570 0.006 0.000 2.261 88 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 88 I C -0.118 176.003 176.117 0.007 0.000 1.113 88 I CA -0.115 61.190 61.300 0.008 0.000 1.377 88 I CB 0.071 38.075 38.000 0.007 0.000 1.530 88 I HN 0.290 nan 8.210 nan 0.000 0.607 89 A N 5.053 127.878 122.820 0.008 0.000 2.479 89 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 89 A C -2.777 174.812 177.584 0.010 0.000 1.121 89 A CA -1.794 50.247 52.037 0.007 0.000 0.743 89 A CB 1.128 20.130 19.000 0.003 0.000 1.323 89 A HN 0.129 nan 8.150 nan 0.000 0.415 90 P HA 0.329 nan 4.420 nan 0.000 0.264 90 P C 0.926 178.234 177.300 0.013 0.000 1.193 90 P CA 2.071 65.179 63.100 0.012 0.000 0.763 90 P CB 0.695 32.400 31.700 0.009 0.000 0.810 91 G N 2.152 110.964 108.800 0.021 0.000 2.232 91 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 91 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 91 G C 0.273 175.193 174.900 0.032 0.000 0.996 91 G CA -0.461 44.654 45.100 0.025 0.000 0.626 91 G HN 0.521 nan 8.290 nan 0.000 0.509 92 N N 0.975 119.689 118.700 0.024 0.000 2.524 92 N HA 0.620 5.360 4.740 -0.000 0.000 0.283 92 N C -0.380 175.134 175.510 0.008 0.000 1.142 92 N CA 0.399 53.462 53.050 0.022 0.000 0.984 92 N CB 1.306 39.802 38.487 0.015 0.000 1.155 92 N HN 0.135 nan 8.380 nan 0.000 0.467 93 T N 2.436 116.980 114.554 -0.016 0.000 2.792 93 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 93 T C -0.573 174.070 174.700 -0.095 0.000 0.990 93 T CA -0.646 61.394 62.100 -0.099 0.000 0.960 93 T CB 0.071 68.797 68.868 -0.237 0.000 0.939 93 T HN 0.388 nan 8.240 nan 0.000 0.439 94 L N 1.185 122.357 121.223 -0.086 0.000 2.518 94 L HA 0.738 5.078 4.340 -0.000 0.000 0.257 94 L C -2.986 173.857 176.870 -0.045 0.000 0.980 94 L CA -2.870 51.937 54.840 -0.055 0.000 0.837 94 L CB 1.807 43.856 42.059 -0.017 0.000 1.410 94 L HN 0.244 nan 8.230 nan 0.000 0.410 95 P HA 0.033 nan 4.420 nan 0.000 0.266 95 P C 0.941 178.240 177.300 -0.001 0.000 1.193 95 P CA -0.022 63.066 63.100 -0.019 0.000 0.770 95 P CB 1.082 32.775 31.700 -0.012 0.000 0.836 96 L N 2.264 123.480 121.223 -0.013 0.000 2.129 96 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 96 L C 2.620 179.468 176.870 -0.036 0.000 1.087 96 L CA 2.124 56.949 54.840 -0.026 0.000 0.757 96 L CB -0.984 41.035 42.059 -0.067 0.000 0.896 96 L HN 0.427 nan 8.230 nan 0.000 0.434 97 A N -0.369 122.428 122.820 -0.038 0.000 1.940 97 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 97 A C 1.910 179.658 177.584 0.272 0.000 1.176 97 A CA 1.514 53.582 52.037 0.052 0.000 0.631 97 A CB -0.266 18.753 19.000 0.031 0.000 0.814 97 A HN 0.406 nan 8.150 nan 0.000 0.446 98 E N -0.181 120.100 120.200 0.136 0.000 2.445 98 E HA 0.143 4.493 4.350 -0.000 0.000 0.189 98 E C -0.276 176.383 176.600 0.099 0.000 1.069 98 E CA 0.030 56.491 56.400 0.102 0.000 0.871 98 E CB 0.022 29.750 29.700 0.047 0.000 0.991 98 E HN 0.473 nan 8.360 nan 0.000 0.481 99 I N 3.848 124.515 120.570 0.162 0.000 2.339 99 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 99 I C -2.197 174.007 176.117 0.145 0.000 0.994 99 I CA -2.709 58.666 61.300 0.126 0.000 1.191 99 I CB 1.172 39.237 38.000 0.108 0.000 1.343 99 I HN -0.273 nan 8.210 nan 0.000 0.458 100 P HA 0.097 nan 4.420 nan 0.000 0.268 100 P C -0.122 177.199 177.300 0.036 0.000 1.205 100 P CA -0.098 62.990 63.100 -0.020 0.000 0.771 100 P CB 0.885 32.571 31.700 -0.023 0.000 0.858 101 E N 1.011 121.219 120.200 0.013 0.000 2.435 101 E HA 0.192 4.542 4.350 -0.000 0.000 0.256 101 E C 1.235 177.858 176.600 0.038 0.000 1.245 101 E CA 0.221 56.664 56.400 0.071 0.000 0.989 101 E CB -0.314 29.424 29.700 0.064 0.000 0.983 101 E HN 0.737 nan 8.360 nan 0.000 0.480 102 G N -0.584 108.239 108.800 0.039 0.000 2.180 102 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 102 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 102 G C 0.037 174.951 174.900 0.023 0.000 0.989 102 G CA 0.470 45.585 45.100 0.024 0.000 0.692 102 G HN 0.256 nan 8.290 nan 0.000 0.526 103 V N 1.103 121.036 119.914 0.032 0.000 2.370 103 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 103 V C -1.753 174.359 176.094 0.031 0.000 1.023 103 V CA -1.897 60.421 62.300 0.029 0.000 0.857 103 V CB 1.836 33.678 31.823 0.032 0.000 0.985 103 V HN 0.035 nan 8.190 nan 0.000 0.443 104 P HA 0.187 nan 4.420 nan 0.000 0.264 104 P C -0.706 176.613 177.300 0.032 0.000 1.193 104 P CA 0.408 63.523 63.100 0.026 0.000 0.763 104 P CB 0.646 32.358 31.700 0.020 0.000 0.810 105 V N 3.377 123.314 119.914 0.039 0.000 3.040 105 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 105 V C 0.238 176.368 176.094 0.059 0.000 1.115 105 V CA -0.483 61.847 62.300 0.050 0.000 0.998 105 V CB 2.168 34.024 31.823 0.055 0.000 1.042 105 V HN 0.830 nan 8.190 nan 0.000 0.433 106 C N 0.530 119.874 119.300 0.073 0.000 3.285 106 C HA 0.797 5.257 4.460 -0.000 0.000 0.320 106 C C 0.290 175.344 174.990 0.107 0.000 1.411 106 C CA -0.904 58.162 59.018 0.079 0.000 1.429 106 C CB 1.102 28.876 27.740 0.057 0.000 1.812 106 C HN 1.123 nan 8.230 nan 0.000 0.454 107 N N -0.175 118.575 118.700 0.083 0.000 2.686 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.261 107 N C -0.532 175.058 175.510 0.134 0.000 1.001 107 N CA 0.761 53.841 53.050 0.050 0.000 0.764 107 N CB -0.963 37.523 38.487 -0.002 0.000 0.898 107 N HN 0.812 nan 8.380 nan 0.000 0.544 108 V N 1.219 121.223 119.914 0.150 0.000 2.530 108 V HA 0.164 4.284 4.120 -0.000 0.000 0.282 108 V C 1.083 177.243 176.094 0.110 0.000 1.048 108 V CA -0.480 61.934 62.300 0.191 0.000 0.997 108 V CB 1.272 33.255 31.823 0.267 0.000 0.987 108 V HN 0.300 nan 8.190 nan 0.000 0.477 109 E N 2.093 122.361 120.200 0.113 0.000 2.366 109 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 109 E C 0.710 177.331 176.600 0.036 0.000 1.051 109 E CA -0.017 56.395 56.400 0.020 0.000 0.884 109 E CB 1.082 30.824 29.700 0.070 0.000 1.006 109 E HN 0.676 nan 8.360 nan 0.000 0.417 110 S N 1.269 116.917 115.700 -0.088 0.000 2.483 110 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 110 S C 0.471 175.115 174.600 0.073 0.000 1.030 110 S CA 0.050 58.293 58.200 0.072 0.000 0.925 110 S CB 0.430 63.555 63.200 -0.124 0.000 0.795 110 S HN 0.354 nan 8.310 nan 0.000 0.511 111 S N 2.593 118.300 115.700 0.012 0.000 2.733 111 S HA 0.501 4.971 4.470 -0.000 0.000 0.294 111 S C -3.070 171.537 174.600 0.011 0.000 1.149 111 S CA -1.640 56.570 58.200 0.016 0.000 1.034 111 S CB 1.590 64.791 63.200 0.002 0.000 1.015 111 S HN 0.167 nan 8.310 nan 0.000 0.486 112 P HA 0.080 nan 4.420 nan 0.000 0.255 112 P C 0.932 178.238 177.300 0.010 0.000 1.151 112 P CA 1.725 64.834 63.100 0.015 0.000 0.767 112 P CB -0.137 31.568 31.700 0.009 0.000 0.736 113 G N 3.965 112.777 108.800 0.019 0.000 2.195 113 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 113 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 113 G C 0.565 175.470 174.900 0.008 0.000 0.984 113 G CA 0.377 45.486 45.100 0.015 0.000 0.633 113 G HN 0.579 nan 8.290 nan 0.000 0.525 114 D N 0.209 120.608 120.400 -0.002 0.000 2.371 114 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 114 D C 1.959 178.232 176.300 -0.045 0.000 0.986 114 D CA 1.317 55.298 54.000 -0.031 0.000 0.899 114 D CB -0.603 40.163 40.800 -0.057 0.000 0.902 114 D HN 1.691 nan 8.370 nan 0.000 0.530 115 G N -1.089 107.708 108.800 -0.005 0.000 2.175 115 G HA2 0.057 4.017 3.960 -0.000 0.000 0.244 115 G HA3 0.057 4.017 3.960 -0.000 0.000 0.244 115 G C 0.730 175.497 174.900 -0.221 0.000 0.982 115 G CA 0.123 45.191 45.100 -0.052 0.000 0.641 115 G HN 1.409 nan 8.290 nan 0.000 0.527 116 G N -0.931 107.788 108.800 -0.134 0.000 3.338 116 G HA2 0.318 4.277 3.960 -0.000 0.000 0.686 116 G HA3 0.318 4.277 3.960 -0.000 0.000 0.686 116 G C 0.148 174.898 174.900 -0.250 0.000 1.053 116 G CA 0.563 45.545 45.100 -0.196 0.000 0.852 116 G HN 0.828 nan 8.290 nan 0.000 0.545 117 K N 1.134 121.329 120.400 -0.343 0.000 2.485 117 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 117 K C 0.864 177.244 176.600 -0.367 0.000 1.352 117 K CA 0.435 56.444 56.287 -0.465 0.000 0.953 117 K CB 0.442 32.458 32.500 -0.808 0.000 1.387 117 K HN 0.464 nan 8.250 nan 0.000 0.512 118 F N 1.937 121.882 119.950 -0.008 0.000 2.375 118 F HA 0.428 4.955 4.527 -0.000 0.000 0.333 118 F C 0.736 176.534 175.800 -0.002 0.000 1.104 118 F CA -0.671 57.327 58.000 -0.003 0.000 1.149 118 F CB 0.816 39.818 39.000 0.004 0.000 1.190 118 F HN 0.117 nan 8.300 nan 0.000 0.533 119 A N 2.794 125.737 122.820 0.205 0.000 1.936 119 A HA -0.218 4.102 4.320 -0.000 0.000 0.254 119 A C 0.584 178.204 177.584 0.060 0.000 1.352 119 A CA 0.504 52.605 52.037 0.106 0.000 0.724 119 A CB -1.259 17.801 19.000 0.099 0.000 1.196 119 A HN 0.935 nan 8.150 nan 0.000 0.283 120 R N -0.218 120.301 120.500 0.031 0.000 2.541 120 R HA 0.442 4.782 4.340 -0.000 0.000 0.332 120 R C 0.676 176.967 176.300 -0.015 0.000 0.951 120 R CA 0.443 56.540 56.100 -0.004 0.000 1.136 120 R CB 0.790 31.069 30.300 -0.035 0.000 1.449 120 R HN 1.177 nan 8.270 nan 0.000 0.531 121 A N 1.197 124.016 122.820 -0.002 0.000 2.269 121 A HA 0.492 4.812 4.320 -0.000 0.000 0.319 121 A C 0.173 177.752 177.584 -0.008 0.000 1.110 121 A CA -0.353 51.678 52.037 -0.010 0.000 0.847 121 A CB 0.764 19.764 19.000 -0.000 0.000 1.161 121 A HN 0.129 nan 8.150 nan 0.000 0.497 122 S N 0.159 115.850 115.700 -0.014 0.000 3.116 122 S HA 0.235 4.705 4.470 -0.000 0.000 0.367 122 S C 1.558 176.155 174.600 -0.004 0.000 1.202 122 S CA 1.404 59.597 58.200 -0.012 0.000 1.018 122 S CB -0.460 62.732 63.200 -0.013 0.000 0.726 122 S HN 2.274 nan 8.310 nan 0.000 0.506 123 G N 1.651 110.449 108.800 -0.003 0.000 2.216 123 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.269 123 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.269 123 G C 0.449 175.352 174.900 0.006 0.000 0.981 123 G CA 0.688 45.789 45.100 0.001 0.000 0.658 123 G HN 1.432 nan 8.290 nan 0.000 0.539 124 V N -1.785 118.135 119.914 0.010 0.000 3.441 124 V HA 0.851 4.971 4.120 -0.000 0.000 0.300 124 V C -0.026 176.080 176.094 0.021 0.000 1.062 124 V CA -0.079 62.231 62.300 0.016 0.000 1.064 124 V CB 1.589 33.425 31.823 0.021 0.000 1.197 124 V HN 1.606 nan 8.190 nan 0.000 0.451 125 N N -0.956 117.759 118.700 0.024 0.000 3.452 125 N HA 0.663 5.403 4.740 -0.000 0.000 0.231 125 N C -0.890 174.637 175.510 0.028 0.000 1.264 125 N CA -0.137 52.931 53.050 0.030 0.000 0.928 125 N CB 1.106 39.608 38.487 0.024 0.000 1.547 125 N HN 1.165 nan 8.380 nan 0.000 0.509 126 A N 0.112 122.953 122.820 0.035 0.000 2.378 126 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 126 A C -0.698 176.897 177.584 0.019 0.000 1.250 126 A CA -0.154 51.897 52.037 0.023 0.000 0.915 126 A CB 0.802 19.823 19.000 0.036 0.000 1.402 126 A HN 0.753 nan 8.150 nan 0.000 0.502 127 Q N -0.543 119.264 119.800 0.011 0.000 2.309 127 Q HA 0.472 4.812 4.340 -0.000 0.000 0.254 127 Q C -1.850 174.160 176.000 0.015 0.000 0.938 127 Q CA -0.367 55.445 55.803 0.015 0.000 0.789 127 Q CB 1.307 30.050 28.738 0.009 0.000 1.313 127 Q HN 0.670 nan 8.270 nan 0.000 0.438 128 L N 5.427 126.668 121.223 0.029 0.000 2.418 128 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 128 L C -0.634 176.264 176.870 0.047 0.000 1.135 128 L CA 0.844 55.706 54.840 0.036 0.000 0.870 128 L CB 0.170 42.265 42.059 0.061 0.000 1.154 128 L HN 1.003 nan 8.230 nan 0.000 0.462 129 L N 2.717 123.963 121.223 0.037 0.000 2.515 129 L HA 0.264 4.604 4.340 -0.000 0.000 0.202 129 L C 0.441 177.350 176.870 0.065 0.000 1.056 129 L CA 0.183 55.048 54.840 0.041 0.000 0.847 129 L CB 0.062 42.132 42.059 0.018 0.000 1.131 129 L HN 0.534 nan 8.230 nan 0.000 0.484 130 T N -1.185 113.402 114.554 0.055 0.000 2.887 130 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 130 T C -1.206 173.540 174.700 0.077 0.000 1.021 130 T CA -0.393 61.751 62.100 0.073 0.000 1.000 130 T CB 2.139 71.027 68.868 0.032 0.000 1.034 130 T HN -0.016 nan 8.240 nan 0.000 0.467 131 H N 0.797 119.868 119.070 0.002 0.000 2.651 131 H HA 0.772 5.328 4.556 -0.000 0.000 0.353 131 H C -0.348 174.982 175.328 0.003 0.000 1.178 131 H CA -0.155 55.895 56.048 0.003 0.000 1.224 131 H CB 1.468 31.232 29.762 0.003 0.000 1.702 131 H HN 0.599 nan 8.280 nan 0.000 0.550 132 D N -0.737 119.711 120.400 0.080 0.000 2.804 132 D HA 0.072 4.712 4.640 -0.000 0.000 0.309 132 D C 0.000 176.320 176.300 0.033 0.000 1.311 132 D CA -0.484 53.545 54.000 0.048 0.000 0.765 132 D CB 1.084 41.893 40.800 0.014 0.000 1.293 132 D HN 0.581 nan 8.370 nan 0.000 0.434 133 R N 0.013 120.528 120.500 0.026 0.000 2.276 133 R HA 0.209 4.549 4.340 -0.000 0.000 0.196 133 R C 1.163 177.466 176.300 0.005 0.000 0.961 133 R CA 0.480 56.592 56.100 0.020 0.000 1.024 133 R CB 0.357 30.669 30.300 0.019 0.000 0.940 133 R HN 0.293 nan 8.270 nan 0.000 0.480 134 N N -0.387 118.313 118.700 -0.001 0.000 2.672 134 N HA 0.018 4.758 4.740 -0.000 0.000 0.229 134 N C 0.022 175.522 175.510 -0.016 0.000 1.043 134 N CA 0.304 53.350 53.050 -0.006 0.000 0.932 134 N CB 0.724 39.211 38.487 -0.001 0.000 1.500 134 N HN -0.082 nan 8.380 nan 0.000 0.445 135 V N 0.785 120.686 119.914 -0.021 0.000 2.680 135 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 135 V C -1.463 174.594 176.094 -0.061 0.000 1.052 135 V CA -0.745 61.535 62.300 -0.033 0.000 0.908 135 V CB 1.587 33.398 31.823 -0.020 0.000 1.001 135 V HN 0.244 nan 8.190 nan 0.000 0.431 136 A N 6.182 128.953 122.820 -0.081 0.000 2.293 136 A HA 0.736 5.056 4.320 -0.000 0.000 0.312 136 A C -0.719 176.822 177.584 -0.072 0.000 1.309 136 A CA -0.471 51.489 52.037 -0.128 0.000 0.839 136 A CB 1.126 20.013 19.000 -0.187 0.000 1.155 136 A HN 0.960 nan 8.150 nan 0.000 0.501 137 V N 3.110 122.994 119.914 -0.051 0.000 2.530 137 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 137 V C -0.005 176.070 176.094 -0.032 0.000 1.048 137 V CA -0.019 62.260 62.300 -0.035 0.000 0.997 137 V CB 1.201 33.011 31.823 -0.021 0.000 0.987 137 V HN 0.595 nan 8.190 nan 0.000 0.477 138 V N 4.939 124.828 119.914 -0.041 0.000 2.638 138 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 138 V C -0.101 175.959 176.094 -0.057 0.000 1.052 138 V CA -1.087 61.191 62.300 -0.038 0.000 0.885 138 V CB 1.899 33.702 31.823 -0.034 0.000 0.999 138 V HN 0.848 nan 8.190 nan 0.000 0.424 139 K N 5.273 125.649 120.400 -0.039 0.000 2.250 139 K HA 0.508 4.828 4.320 -0.000 0.000 0.280 139 K C -0.366 176.202 176.600 -0.052 0.000 1.098 139 K CA -0.444 55.815 56.287 -0.046 0.000 0.916 139 K CB 0.325 32.810 32.500 -0.026 0.000 1.209 139 K HN 0.614 nan 8.250 nan 0.000 0.461 140 L N 5.795 126.964 121.223 -0.091 0.000 2.482 140 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 140 L C -0.959 175.883 176.870 -0.046 0.000 1.228 140 L CA -1.392 53.393 54.840 -0.092 0.000 0.827 140 L CB 0.260 42.210 42.059 -0.182 0.000 1.099 140 L HN 0.588 nan 8.230 nan 0.000 0.494 141 P HA -0.155 nan 4.420 nan 0.000 0.223 141 P C 1.181 178.477 177.300 -0.007 0.000 1.144 141 P CA 1.247 64.344 63.100 -0.004 0.000 0.783 141 P CB 0.078 31.786 31.700 0.013 0.000 0.771 142 S N -1.710 113.980 115.700 -0.017 0.000 2.561 142 S HA 0.220 4.690 4.470 -0.000 0.000 0.225 142 S C 1.725 176.314 174.600 -0.018 0.000 0.977 142 S CA 0.737 58.929 58.200 -0.013 0.000 0.926 142 S CB -1.112 62.077 63.200 -0.018 0.000 0.769 142 S HN 0.323 nan 8.310 nan 0.000 0.533 143 G N 0.940 109.725 108.800 -0.025 0.000 2.213 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 143 G C -0.114 174.766 174.900 -0.033 0.000 0.991 143 G CA 0.150 45.236 45.100 -0.023 0.000 0.629 143 G HN 0.798 nan 8.290 nan 0.000 0.517 144 E N 0.847 121.018 120.200 -0.049 0.000 2.390 144 E HA 0.463 4.813 4.350 -0.000 0.000 0.261 144 E C 0.404 176.961 176.600 -0.073 0.000 1.076 144 E CA -0.531 55.833 56.400 -0.060 0.000 0.905 144 E CB 0.199 29.852 29.700 -0.078 0.000 0.984 144 E HN 0.131 nan 8.360 nan 0.000 0.427 145 M N 3.637 123.199 119.600 -0.064 0.000 2.063 145 M HA 0.231 4.711 4.480 -0.000 0.000 0.348 145 M C -0.588 175.662 176.300 -0.083 0.000 1.180 145 M CA -0.622 54.641 55.300 -0.063 0.000 1.059 145 M CB 0.552 33.128 32.600 -0.040 0.000 1.544 145 M HN 0.294 nan 8.290 nan 0.000 0.447 146 K N 3.541 123.875 120.400 -0.110 0.000 2.292 146 K HA 0.348 4.668 4.320 -0.000 0.000 0.270 146 K C -0.508 176.042 176.600 -0.084 0.000 1.062 146 K CA -0.185 56.022 56.287 -0.134 0.000 0.916 146 K CB 0.650 32.995 32.500 -0.259 0.000 1.166 146 K HN 0.457 nan 8.250 nan 0.000 0.458 147 R N 3.981 124.447 120.500 -0.056 0.000 2.421 147 R HA 0.273 4.613 4.340 -0.000 0.000 0.305 147 R C -0.424 175.863 176.300 -0.021 0.000 1.039 147 R CA 0.132 56.211 56.100 -0.034 0.000 1.003 147 R CB 0.302 30.588 30.300 -0.023 0.000 0.959 147 R HN 0.500 nan 8.270 nan 0.000 0.427 148 L N 1.311 122.523 121.223 -0.018 0.000 2.371 148 L HA 0.275 4.615 4.340 -0.000 0.000 0.262 148 L C -0.307 176.559 176.870 -0.007 0.000 1.006 148 L CA -1.103 53.740 54.840 0.006 0.000 0.818 148 L CB 2.196 44.271 42.059 0.027 0.000 1.354 148 L HN 0.541 nan 8.230 nan 0.000 0.415 149 D N 3.468 123.873 120.400 0.008 0.000 2.450 149 D HA 0.035 4.675 4.640 -0.000 0.000 0.247 149 D C -1.587 174.700 176.300 -0.021 0.000 1.162 149 D CA -1.172 52.826 54.000 -0.004 0.000 0.879 149 D CB 1.660 42.465 40.800 0.009 0.000 1.163 149 D HN 0.261 nan 8.370 nan 0.000 0.472 150 P HA -0.175 nan 4.420 nan 0.000 0.225 150 P C 1.002 178.277 177.300 -0.041 0.000 1.148 150 P CA 0.818 63.873 63.100 -0.075 0.000 0.779 150 P CB 0.478 32.127 31.700 -0.085 0.000 0.780 151 Q N -0.350 119.439 119.800 -0.019 0.000 2.435 151 Q HA 0.022 4.362 4.340 -0.000 0.000 0.207 151 Q C 0.237 176.234 176.000 -0.004 0.000 0.956 151 Q CA 0.132 55.930 55.803 -0.009 0.000 0.917 151 Q CB -1.238 27.498 28.738 -0.004 0.000 0.997 151 Q HN 0.158 nan 8.270 nan 0.000 0.497 152 C N 2.599 121.901 119.300 0.003 0.000 2.651 152 C HA 0.204 4.664 4.460 -0.000 0.000 0.410 152 C C 0.462 175.460 174.990 0.014 0.000 1.372 152 C CA -0.494 58.537 59.018 0.021 0.000 1.707 152 C CB -0.800 26.969 27.740 0.048 0.000 2.501 152 C HN 0.385 nan 8.230 nan 0.000 0.598 153 R N 2.330 122.833 120.500 0.005 0.000 2.582 153 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 153 R C 0.054 176.345 176.300 -0.015 0.000 1.078 153 R CA -0.018 56.048 56.100 -0.056 0.000 1.127 153 R CB 0.544 30.750 30.300 -0.156 0.000 1.038 153 R HN 0.854 nan 8.270 nan 0.000 0.500 154 A N 0.817 123.598 122.820 -0.064 0.000 2.588 154 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 154 A C -1.142 176.443 177.584 0.002 0.000 1.136 154 A CA -0.704 51.365 52.037 0.053 0.000 0.681 154 A CB 2.122 21.167 19.000 0.075 0.000 1.282 154 A HN 0.529 nan 8.150 nan 0.000 0.421 155 T N 1.419 116.030 114.554 0.095 0.000 2.792 155 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 155 T C -0.054 174.681 174.700 0.060 0.000 0.990 155 T CA -0.102 62.044 62.100 0.076 0.000 0.960 155 T CB 0.551 69.506 68.868 0.145 0.000 0.939 155 T HN 0.459 nan 8.240 nan 0.000 0.439 156 I N 3.072 123.665 120.570 0.039 0.000 2.618 156 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 156 I C 1.194 177.331 176.117 0.033 0.000 1.146 156 I CA 0.686 62.006 61.300 0.034 0.000 1.425 156 I CB -0.022 37.993 38.000 0.025 0.000 1.383 156 I HN 0.940 nan 8.210 nan 0.000 0.562 157 G N 4.320 113.139 108.800 0.030 0.000 2.479 157 G HA2 0.061 4.021 3.960 -0.000 0.000 0.686 157 G HA3 0.061 4.021 3.960 -0.000 0.000 0.686 157 G C -0.886 174.030 174.900 0.027 0.000 1.295 157 G CA -0.553 44.562 45.100 0.025 0.000 0.922 157 G HN 0.870 nan 8.290 nan 0.000 0.582 158 V N -1.561 118.365 119.914 0.020 0.000 2.612 158 V HA 0.826 4.946 4.120 -0.000 0.000 0.301 158 V C 1.140 177.244 176.094 0.016 0.000 1.046 158 V CA -0.826 61.485 62.300 0.019 0.000 0.946 158 V CB 1.400 33.231 31.823 0.013 0.000 1.003 158 V HN 1.419 nan 8.190 nan 0.000 0.459 159 V N 3.504 123.428 119.914 0.016 0.000 2.901 159 V HA 0.369 4.489 4.120 -0.000 0.000 0.307 159 V C 1.260 177.355 176.094 0.002 0.000 1.084 159 V CA 0.780 63.084 62.300 0.008 0.000 1.184 159 V CB 0.475 32.300 31.823 0.004 0.000 0.941 159 V HN 1.397 nan 8.190 nan 0.000 0.493 160 A N 3.350 126.168 122.820 -0.002 0.000 2.310 160 A HA 0.578 4.897 4.320 -0.000 0.000 0.260 160 A C 1.535 179.114 177.584 -0.008 0.000 1.112 160 A CA 0.304 52.338 52.037 -0.004 0.000 0.804 160 A CB -0.335 18.662 19.000 -0.005 0.000 1.081 160 A HN 2.274 nan 8.150 nan 0.000 0.499 161 G N -1.309 107.488 108.800 -0.006 0.000 2.162 161 G HA2 0.049 4.009 3.960 -0.000 0.000 0.260 161 G HA3 0.049 4.009 3.960 -0.000 0.000 0.260 161 G C 0.964 175.858 174.900 -0.010 0.000 0.976 161 G CA 0.617 45.713 45.100 -0.007 0.000 0.655 161 G HN 2.051 nan 8.290 nan 0.000 0.533 162 G N -1.085 107.710 108.800 -0.008 0.000 2.464 162 G HA2 0.463 4.423 3.960 -0.000 0.000 0.231 162 G HA3 0.463 4.423 3.960 -0.000 0.000 0.231 162 G C 1.566 176.458 174.900 -0.014 0.000 1.267 162 G CA 1.635 46.729 45.100 -0.009 0.000 0.863 162 G HN 1.954 nan 8.290 nan 0.000 0.559 163 G N 1.269 110.059 108.800 -0.016 0.000 2.195 163 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 163 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 163 G C 1.432 176.309 174.900 -0.037 0.000 0.984 163 G CA 0.982 46.068 45.100 -0.023 0.000 0.633 163 G HN 0.924 nan 8.290 nan 0.000 0.525 164 R N 0.285 120.762 120.500 -0.039 0.000 2.133 164 R HA -0.128 4.212 4.340 -0.000 0.000 0.247 164 R C 2.131 178.374 176.300 -0.094 0.000 1.151 164 R CA 2.271 58.334 56.100 -0.061 0.000 0.971 164 R CB -0.527 29.746 30.300 -0.045 0.000 0.866 164 R HN 0.398 nan 8.270 nan 0.000 0.447 165 T N 0.728 115.242 114.554 -0.066 0.000 3.118 165 T HA -0.014 4.336 4.350 -0.000 0.000 0.260 165 T C 0.545 175.205 174.700 -0.067 0.000 1.139 165 T CA 0.753 62.812 62.100 -0.068 0.000 1.085 165 T CB -0.013 68.842 68.868 -0.021 0.000 0.934 165 T HN 0.337 nan 8.240 nan 0.000 0.518 166 D N 1.246 121.609 120.400 -0.063 0.000 2.183 166 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 166 D C 1.015 177.277 176.300 -0.064 0.000 0.969 166 D CA 0.854 54.824 54.000 -0.049 0.000 0.842 166 D CB 0.120 40.897 40.800 -0.037 0.000 0.957 166 D HN 0.348 nan 8.370 nan 0.000 0.484 167 K N 2.066 122.404 120.400 -0.102 0.000 2.227 167 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 167 K C -2.396 174.103 176.600 -0.169 0.000 1.041 167 K CA -1.517 54.700 56.287 -0.115 0.000 0.905 167 K CB 1.304 33.728 32.500 -0.126 0.000 1.068 167 K HN -0.117 nan 8.250 nan 0.000 0.470 168 P HA 0.034 nan 4.420 nan 0.000 0.275 168 P C 0.072 177.332 177.300 -0.066 0.000 1.228 168 P CA -0.172 62.899 63.100 -0.048 0.000 0.786 168 P CB 0.504 32.219 31.700 0.026 0.000 0.927 169 F N 1.096 121.055 119.950 0.014 0.000 2.269 169 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 169 F C 2.196 178.011 175.800 0.025 0.000 1.082 169 F CA 1.172 59.179 58.000 0.012 0.000 1.360 169 F CB -0.421 38.580 39.000 0.001 0.000 1.041 169 F HN 0.086 nan 8.300 nan 0.000 0.512 170 V N -1.818 118.216 119.914 0.200 0.000 0.449 170 V HA -0.418 3.702 4.120 -0.000 0.000 0.092 170 V C 0.283 176.456 176.094 0.131 0.000 2.531 170 V CA 2.242 64.619 62.300 0.129 0.000 3.708 170 V CB -1.564 30.311 31.823 0.086 0.000 0.981 170 V HN 0.499 nan 8.190 nan 0.000 1.031 171 K N -0.430 120.063 120.400 0.154 0.000 2.477 171 K HA 0.900 5.220 4.320 -0.000 0.000 0.255 171 K C 0.671 177.352 176.600 0.136 0.000 0.952 171 K CA -0.172 56.191 56.287 0.127 0.000 0.826 171 K CB 2.467 35.027 32.500 0.101 0.000 1.331 171 K HN 0.416 nan 8.250 nan 0.000 0.437 172 A N 2.233 125.137 122.820 0.140 0.000 1.927 172 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 172 A C 2.066 179.735 177.584 0.143 0.000 1.185 172 A CA 2.410 54.573 52.037 0.210 0.000 0.639 172 A CB -1.592 17.558 19.000 0.250 0.000 0.820 172 A HN 1.001 nan 8.150 nan 0.000 0.451 173 G N -0.014 108.839 108.800 0.089 0.000 2.505 173 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 173 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 173 G C 1.396 176.337 174.900 0.068 0.000 1.145 173 G CA 1.344 46.455 45.100 0.019 0.000 0.761 173 G HN 0.576 nan 8.290 nan 0.000 0.571 174 N N 0.447 119.241 118.700 0.157 0.000 2.142 174 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 174 N C 2.118 177.687 175.510 0.098 0.000 1.023 174 N CA 0.752 53.954 53.050 0.252 0.000 0.852 174 N CB -0.274 38.414 38.487 0.335 0.000 0.998 174 N HN 0.118 nan 8.380 nan 0.000 0.424 175 K N 0.791 121.057 120.400 -0.223 0.000 2.026 175 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 175 K C 1.937 178.030 176.600 -0.846 0.000 1.048 175 K CA 1.119 56.900 56.287 -0.844 0.000 0.929 175 K CB -0.725 31.163 32.500 -1.020 0.000 0.713 175 K HN 0.387 nan 8.250 nan 0.000 0.439 176 H N 0.406 118.997 119.070 -0.799 0.000 2.255 176 H HA -0.194 4.362 4.556 -0.000 0.000 0.290 176 H C 2.027 177.120 175.328 -0.391 0.000 1.087 176 H CA 2.502 58.199 56.048 -0.585 0.000 1.213 176 H CB -0.157 29.419 29.762 -0.310 0.000 1.349 176 H HN 0.337 nan 8.280 nan 0.000 0.487 177 H N 0.057 119.114 119.070 -0.021 0.000 2.422 177 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 177 H C 2.354 177.623 175.328 -0.099 0.000 1.098 177 H CA 1.544 57.580 56.048 -0.021 0.000 1.315 177 H CB -0.153 29.658 29.762 0.083 0.000 1.382 177 H HN 0.470 nan 8.280 nan 0.000 0.523 178 K N 0.096 120.476 120.400 -0.033 0.000 2.021 178 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 178 K C 2.064 178.579 176.600 -0.141 0.000 1.047 178 K CA 0.626 56.894 56.287 -0.032 0.000 0.943 178 K CB 0.168 32.687 32.500 0.032 0.000 0.725 178 K HN -0.027 nan 8.250 nan 0.000 0.439 179 M N 1.441 120.839 119.600 -0.336 0.000 2.144 179 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 179 M C 1.948 178.144 176.300 -0.173 0.000 1.067 179 M CA 1.571 56.691 55.300 -0.301 0.000 1.095 179 M CB -0.873 31.439 32.600 -0.481 0.000 1.365 179 M HN 0.101 nan 8.290 nan 0.000 0.406 180 K N 0.008 120.274 120.400 -0.223 0.000 2.442 180 K HA -0.020 4.300 4.320 -0.000 0.000 0.198 180 K C 1.143 177.716 176.600 -0.045 0.000 1.044 180 K CA 1.127 57.321 56.287 -0.155 0.000 0.948 180 K CB 0.048 32.417 32.500 -0.217 0.000 0.762 180 K HN 0.288 nan 8.250 nan 0.000 0.472 181 A N 0.452 123.269 122.820 -0.004 0.000 2.500 181 A HA 0.237 4.557 4.320 -0.000 0.000 0.267 181 A C -0.268 177.405 177.584 0.149 0.000 1.290 181 A CA -0.456 51.633 52.037 0.086 0.000 0.928 181 A CB 0.227 19.291 19.000 0.106 0.000 1.066 181 A HN 0.003 nan 8.150 nan 0.000 0.516 182 R N -1.467 119.081 120.500 0.080 0.000 2.836 182 R HA 0.479 4.819 4.340 -0.000 0.000 0.269 182 R C -0.027 176.318 176.300 0.075 0.000 1.010 182 R CA -0.358 55.808 56.100 0.110 0.000 0.930 182 R CB 1.042 31.376 30.300 0.056 0.000 1.218 182 R HN 0.146 nan 8.270 nan 0.000 0.473 183 G N 0.783 109.640 108.800 0.096 0.000 2.915 183 G HA2 0.366 4.326 3.960 -0.000 0.000 0.298 183 G HA3 0.366 4.326 3.960 -0.000 0.000 0.298 183 G C -0.715 174.246 174.900 0.102 0.000 0.837 183 G CA 0.252 45.403 45.100 0.085 0.000 1.752 183 G HN 0.292 nan 8.290 nan 0.000 0.526 184 T N 0.624 115.227 114.554 0.083 0.000 3.193 184 T HA 0.259 4.609 4.350 -0.000 0.000 0.332 184 T C -0.641 174.111 174.700 0.086 0.000 1.208 184 T CA -0.865 61.302 62.100 0.113 0.000 1.080 184 T CB 2.151 71.078 68.868 0.097 0.000 1.180 184 T HN 0.420 nan 8.240 nan 0.000 0.469 185 K N 2.135 122.598 120.400 0.104 0.000 2.312 185 K HA 0.522 4.842 4.320 -0.000 0.000 0.287 185 K C -1.428 175.260 176.600 0.147 0.000 1.062 185 K CA -0.423 55.869 56.287 0.008 0.000 0.934 185 K CB 0.451 32.916 32.500 -0.059 0.000 1.027 185 K HN 0.656 nan 8.250 nan 0.000 0.478 186 W N 6.910 128.161 121.300 -0.081 0.000 3.217 186 W HA 0.440 5.100 4.660 -0.000 0.000 0.323 186 W C -2.291 174.192 176.519 -0.061 0.000 1.216 186 W CA -1.518 55.788 57.345 -0.065 0.000 1.194 186 W CB 1.075 30.485 29.460 -0.083 0.000 1.397 186 W HN 0.632 nan 8.180 nan 0.000 0.537 187 P HA 0.279 nan 4.420 nan 0.000 0.282 187 P C -1.199 175.733 177.300 -0.613 0.000 1.286 187 P CA -0.055 62.108 63.100 -1.563 0.000 0.777 187 P CB 0.773 31.639 31.700 -1.389 0.000 1.184 188 N N -0.704 117.722 118.700 -0.456 0.000 2.354 188 N HA 0.292 5.032 4.740 -0.000 0.000 0.287 188 N C -0.723 174.688 175.510 -0.165 0.000 1.016 188 N CA -0.509 52.420 53.050 -0.201 0.000 0.871 188 N CB 1.954 40.389 38.487 -0.086 0.000 1.299 188 N HN 0.082 nan 8.380 nan 0.000 0.482 189 V N 2.507 122.341 119.914 -0.132 0.000 2.546 189 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 189 V C 0.768 176.798 176.094 -0.106 0.000 1.050 189 V CA -0.616 61.617 62.300 -0.112 0.000 0.981 189 V CB 0.687 32.450 31.823 -0.099 0.000 0.990 189 V HN 0.480 nan 8.190 nan 0.000 0.474 190 R N 3.032 123.481 120.500 -0.084 0.000 2.491 190 R HA 0.304 4.644 4.340 -0.000 0.000 0.283 190 R C 1.578 177.804 176.300 -0.123 0.000 1.072 190 R CA 0.530 56.586 56.100 -0.074 0.000 1.048 190 R CB 0.420 30.706 30.300 -0.025 0.000 0.983 190 R HN 0.921 nan 8.270 nan 0.000 0.450 191 G N 1.523 110.179 108.800 -0.239 0.000 2.513 191 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 191 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 191 G C 1.123 176.000 174.900 -0.039 0.000 1.160 191 G CA 0.703 45.519 45.100 -0.474 0.000 0.767 191 G HN 0.427 nan 8.290 nan 0.000 0.571 192 V N 1.142 121.117 119.914 0.101 0.000 3.140 192 V HA 0.006 4.126 4.120 -0.000 0.000 0.269 192 V C 2.741 178.857 176.094 0.037 0.000 1.149 192 V CA 1.584 63.942 62.300 0.096 0.000 1.162 192 V CB -0.337 31.519 31.823 0.055 0.000 0.756 192 V HN 0.522 nan 8.190 nan 0.000 0.523 193 A N -1.490 121.334 122.820 0.006 0.000 2.348 193 A HA 0.405 4.725 4.320 -0.000 0.000 0.224 193 A C 1.116 178.697 177.584 -0.005 0.000 1.227 193 A CA -0.004 52.031 52.037 -0.004 0.000 0.885 193 A CB 0.023 19.009 19.000 -0.022 0.000 0.933 193 A HN 0.460 nan 8.150 nan 0.000 0.506 194 M N -0.345 119.256 119.600 0.000 0.000 2.310 194 M HA 0.317 4.797 4.480 -0.000 0.000 0.241 194 M C -0.425 175.894 176.300 0.032 0.000 1.162 194 M CA -0.695 54.611 55.300 0.010 0.000 0.958 194 M CB 0.060 32.666 32.600 0.010 0.000 1.348 194 M HN 0.036 nan 8.290 nan 0.000 0.541 195 N N -0.032 118.688 118.700 0.033 0.000 2.508 195 N HA 0.338 5.078 4.740 -0.000 0.000 0.285 195 N C 0.540 176.077 175.510 0.045 0.000 1.144 195 N CA -0.025 53.044 53.050 0.032 0.000 0.978 195 N CB 1.518 40.018 38.487 0.021 0.000 1.180 195 N HN 0.743 nan 8.380 nan 0.000 0.484 196 A N 1.324 124.166 122.820 0.035 0.000 1.903 196 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 196 A C 2.085 179.685 177.584 0.026 0.000 1.191 196 A CA 2.017 54.074 52.037 0.033 0.000 0.638 196 A CB -0.941 18.070 19.000 0.020 0.000 0.823 196 A HN 0.508 nan 8.150 nan 0.000 0.451 197 V N 0.218 120.144 119.914 0.019 0.000 2.546 197 V HA -0.239 3.881 4.120 -0.000 0.000 0.254 197 V C 1.594 177.697 176.094 0.016 0.000 1.076 197 V CA 2.830 65.137 62.300 0.012 0.000 1.087 197 V CB -0.593 31.236 31.823 0.010 0.000 0.674 197 V HN 0.586 nan 8.190 nan 0.000 0.470 198 D N -1.988 118.433 120.400 0.036 0.000 2.327 198 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 198 D C 0.437 176.801 176.300 0.106 0.000 0.989 198 D CA 0.592 54.624 54.000 0.054 0.000 0.873 198 D CB 0.319 41.150 40.800 0.052 0.000 0.955 198 D HN 0.705 nan 8.370 nan 0.000 0.515 199 H N -1.560 117.490 119.070 -0.034 0.000 3.094 199 H HA 0.155 4.711 4.556 -0.000 0.000 0.346 199 H C -2.116 173.175 175.328 -0.062 0.000 1.238 199 H CA -0.975 55.031 56.048 -0.070 0.000 1.209 199 H CB 2.172 31.894 29.762 -0.067 0.000 1.911 199 H HN -0.336 nan 8.280 nan 0.000 0.540 200 P HA -0.138 nan 4.420 nan 0.000 0.221 200 P C 0.860 178.228 177.300 0.113 0.000 1.145 200 P CA 1.432 64.386 63.100 -0.243 0.000 0.795 200 P CB 0.107 31.571 31.700 -0.393 0.000 0.775 201 F N -0.496 119.523 119.950 0.115 0.000 2.776 201 F HA 0.203 4.729 4.527 -0.000 0.000 0.300 201 F C 1.874 177.711 175.800 0.062 0.000 1.116 201 F CA -0.686 57.390 58.000 0.127 0.000 1.375 201 F CB 0.010 39.143 39.000 0.223 0.000 1.109 201 F HN -0.095 nan 8.300 nan 0.000 0.585 202 G N 0.531 109.489 108.800 0.264 0.000 2.636 202 G HA2 0.420 4.380 3.960 -0.000 0.000 0.246 202 G HA3 0.420 4.380 3.960 -0.000 0.000 0.246 202 G C 0.280 175.214 174.900 0.057 0.000 1.216 202 G CA 0.455 45.634 45.100 0.132 0.000 0.854 202 G HN 0.483 nan 8.290 nan 0.000 0.572 203 G N -1.519 107.300 108.800 0.031 0.000 2.610 203 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 203 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 203 G C 0.506 175.405 174.900 -0.002 0.000 1.309 203 G CA 0.400 45.508 45.100 0.013 0.000 0.906 203 G HN 2.946 nan 8.290 nan 0.000 0.521 204 G N -2.281 106.529 108.800 0.016 0.000 2.730 204 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 204 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 204 G C 1.214 176.154 174.900 0.067 0.000 1.343 204 G CA 0.829 45.962 45.100 0.054 0.000 0.826 204 G HN 2.428 nan 8.290 nan 0.000 0.582 205 G N -0.392 108.458 108.800 0.084 0.000 2.880 205 G HA2 0.465 4.425 3.960 -0.000 0.000 0.209 205 G HA3 0.465 4.425 3.960 -0.000 0.000 0.209 205 G C 0.726 175.663 174.900 0.062 0.000 1.157 205 G CA 1.311 46.445 45.100 0.058 0.000 0.779 205 G HN 1.232 nan 8.290 nan 0.000 0.539 206 R N -0.738 119.826 120.500 0.107 0.000 2.799 206 R HA 0.453 4.793 4.340 -0.000 0.000 0.270 206 R C -1.378 175.033 176.300 0.185 0.000 1.010 206 R CA -0.821 55.342 56.100 0.105 0.000 0.916 206 R CB 0.858 31.193 30.300 0.058 0.000 1.228 206 R HN 0.002 nan 8.270 nan 0.000 0.469 207 Q N 1.971 121.849 119.800 0.129 0.000 2.314 207 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 207 Q C -1.080 175.029 176.000 0.183 0.000 0.975 207 Q CA -0.193 55.678 55.803 0.114 0.000 0.933 207 Q CB 0.814 29.585 28.738 0.054 0.000 1.195 207 Q HN 0.801 nan 8.270 nan 0.000 0.426 208 H N -0.256 118.795 119.070 -0.031 0.000 3.081 208 H HA 0.392 4.948 4.556 -0.000 0.000 0.322 208 H C -3.076 172.184 175.328 -0.113 0.000 1.266 208 H CA -1.952 54.053 56.048 -0.073 0.000 1.279 208 H CB 0.702 30.428 29.762 -0.060 0.000 1.954 208 H HN 0.294 nan 8.280 nan 0.000 0.530 209 P HA 0.087 nan 4.420 nan 0.000 0.272 209 P C 0.726 177.794 177.300 -0.387 0.000 1.223 209 P CA 0.357 63.130 63.100 -0.545 0.000 0.784 209 P CB 1.441 32.559 31.700 -0.971 0.000 0.923 210 G N 2.760 111.414 108.800 -0.244 0.000 2.464 210 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 210 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 210 G C 0.573 175.444 174.900 -0.048 0.000 1.218 210 G CA 0.614 45.636 45.100 -0.131 0.000 0.794 210 G HN 0.486 nan 8.290 nan 0.000 0.542 211 K N 0.299 120.691 120.400 -0.012 0.000 2.502 211 K HA 0.389 4.709 4.320 -0.000 0.000 0.256 211 K C -2.391 174.196 176.600 -0.021 0.000 1.053 211 K CA -1.701 54.592 56.287 0.010 0.000 1.002 211 K CB 0.568 33.097 32.500 0.050 0.000 1.384 211 K HN 0.022 nan 8.250 nan 0.000 0.537 212 P HA 0.065 nan 4.420 nan 0.000 0.272 212 P C -0.687 176.641 177.300 0.046 0.000 1.223 212 P CA -0.007 63.095 63.100 0.003 0.000 0.784 212 P CB 0.753 32.465 31.700 0.020 0.000 0.923 213 K N 0.026 120.447 120.400 0.035 0.000 2.305 213 K HA 0.077 4.397 4.320 -0.000 0.000 0.199 213 K C 0.669 177.369 176.600 0.166 0.000 1.047 213 K CA 0.440 56.824 56.287 0.162 0.000 0.976 213 K CB -0.016 32.550 32.500 0.109 0.000 0.765 213 K HN 0.335 nan 8.250 nan 0.000 0.474 214 S N 1.769 117.525 115.700 0.093 0.000 2.465 214 S HA 0.135 4.605 4.470 -0.000 0.000 0.280 214 S C -0.273 174.368 174.600 0.068 0.000 1.232 214 S CA -0.369 57.875 58.200 0.073 0.000 1.066 214 S CB 0.217 63.445 63.200 0.048 0.000 0.929 214 S HN 0.124 nan 8.310 nan 0.000 0.494 215 I N 3.157 123.763 120.570 0.061 0.000 2.493 215 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 215 I C 0.403 176.534 176.117 0.024 0.000 0.998 215 I CA -0.191 61.134 61.300 0.041 0.000 1.137 215 I CB 1.781 39.798 38.000 0.030 0.000 1.310 215 I HN 0.571 nan 8.210 nan 0.000 0.445 216 S N 5.828 121.538 115.700 0.016 0.000 2.559 216 S HA 0.077 4.547 4.470 -0.000 0.000 0.282 216 S C 1.399 176.002 174.600 0.005 0.000 1.336 216 S CA 0.075 58.281 58.200 0.010 0.000 1.037 216 S CB 0.532 63.736 63.200 0.006 0.000 0.853 216 S HN 0.727 nan 8.310 nan 0.000 0.523 217 R N 1.902 122.405 120.500 0.005 0.000 2.115 217 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 217 R C 1.295 177.593 176.300 -0.003 0.000 1.111 217 R CA 1.109 57.211 56.100 0.002 0.000 0.976 217 R CB -0.834 29.468 30.300 0.003 0.000 0.870 217 R HN 0.698 nan 8.270 nan 0.000 0.445 218 N N 0.885 119.583 118.700 -0.003 0.000 2.550 218 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 218 N C 0.294 175.797 175.510 -0.011 0.000 1.110 218 N CA 0.308 53.354 53.050 -0.006 0.000 0.912 218 N CB -0.013 38.471 38.487 -0.004 0.000 0.968 218 N HN 0.080 nan 8.380 nan 0.000 0.448 219 A N 3.035 125.847 122.820 -0.013 0.000 2.540 219 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 219 A C -1.801 175.766 177.584 -0.028 0.000 1.061 219 A CA -0.695 51.330 52.037 -0.021 0.000 0.758 219 A CB -0.146 18.840 19.000 -0.024 0.000 0.991 219 A HN 0.064 nan 8.150 nan 0.000 0.502 220 P HA 0.270 nan 4.420 nan 0.000 0.276 220 P C -2.800 174.471 177.300 -0.048 0.000 1.244 220 P CA -1.549 61.529 63.100 -0.036 0.000 0.801 220 P CB 0.138 31.817 31.700 -0.034 0.000 1.006 221 P HA 0.077 nan 4.420 nan 0.000 0.268 221 P C 0.828 178.088 177.300 -0.066 0.000 1.204 221 P CA 0.847 63.914 63.100 -0.056 0.000 0.768 221 P CB 0.216 31.886 31.700 -0.050 0.000 0.842 222 G N 3.059 111.808 108.800 -0.085 0.000 2.316 222 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.203 222 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.203 222 G C 1.025 175.840 174.900 -0.142 0.000 0.999 222 G CA 0.203 45.243 45.100 -0.099 0.000 0.649 222 G HN 0.621 nan 8.290 nan 0.000 0.489 223 R N 0.624 121.046 120.500 -0.130 0.000 2.435 223 R HA 0.265 4.605 4.340 -0.000 0.000 0.221 223 R C 0.853 177.061 176.300 -0.153 0.000 0.885 223 R CA 0.358 56.366 56.100 -0.154 0.000 1.018 223 R CB 0.158 30.398 30.300 -0.100 0.000 1.259 223 R HN 0.142 nan 8.270 nan 0.000 0.597 224 K N 2.553 122.886 120.400 -0.110 0.000 2.237 224 K HA 0.120 4.440 4.320 -0.000 0.000 0.283 224 K C -0.723 175.814 176.600 -0.105 0.000 1.080 224 K CA -0.095 56.143 56.287 -0.082 0.000 0.965 224 K CB 0.361 32.831 32.500 -0.050 0.000 1.098 224 K HN 0.112 nan 8.250 nan 0.000 0.434 225 V N 0.096 119.926 119.914 -0.140 0.000 3.206 225 V HA 0.862 4.982 4.120 -0.000 0.000 0.305 225 V C 0.248 176.294 176.094 -0.080 0.000 1.257 225 V CA -0.045 62.159 62.300 -0.160 0.000 1.057 225 V CB 0.996 32.594 31.823 -0.376 0.000 1.075 225 V HN 0.887 nan 8.190 nan 0.000 0.443 226 G N 1.142 109.957 108.800 0.025 0.000 2.498 226 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.245 226 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.245 226 G C -0.701 174.291 174.900 0.153 0.000 1.204 226 G CA 0.334 45.585 45.100 0.251 0.000 0.933 226 G HN 1.225 nan 8.290 nan 0.000 0.574 227 D N 1.740 122.232 120.400 0.153 0.000 2.422 227 D HA 0.394 5.034 4.640 -0.000 0.000 0.227 227 D C 0.860 177.201 176.300 0.067 0.000 1.190 227 D CA 0.036 54.093 54.000 0.094 0.000 0.905 227 D CB 0.174 41.024 40.800 0.084 0.000 1.034 227 D HN 0.511 nan 8.370 nan 0.000 0.507 228 I N 1.417 122.018 120.570 0.050 0.000 2.662 228 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 228 I C 1.301 177.435 176.117 0.029 0.000 1.161 228 I CA -0.156 61.164 61.300 0.033 0.000 1.415 228 I CB 0.308 38.322 38.000 0.023 0.000 1.385 228 I HN 0.403 nan 8.210 nan 0.000 0.552 229 A N 4.619 127.454 122.820 0.025 0.000 2.624 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.302 229 A C 0.924 178.521 177.584 0.023 0.000 1.504 229 A CA 0.868 52.918 52.037 0.021 0.000 0.804 229 A CB -2.051 16.958 19.000 0.015 0.000 1.020 229 A HN 0.936 nan 8.150 nan 0.000 0.444 230 S N -1.082 114.635 115.700 0.028 0.000 2.552 230 S HA 0.308 4.778 4.470 -0.000 0.000 0.289 230 S C 0.818 175.431 174.600 0.022 0.000 1.304 230 S CA 0.336 58.552 58.200 0.027 0.000 1.063 230 S CB 0.967 64.186 63.200 0.033 0.000 0.848 230 S HN 0.523 nan 8.310 nan 0.000 0.499 231 K N 1.935 122.346 120.400 0.019 0.000 2.365 231 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 231 K C 0.761 177.370 176.600 0.015 0.000 1.042 231 K CA 0.487 56.783 56.287 0.015 0.000 0.987 231 K CB -0.085 32.423 32.500 0.013 0.000 0.779 231 K HN 0.881 nan 8.250 nan 0.000 0.484 232 R N -1.164 119.346 120.500 0.017 0.000 2.829 232 R HA 0.225 4.565 4.340 -0.000 0.000 0.284 232 R C -1.337 174.975 176.300 0.020 0.000 1.006 232 R CA -0.906 55.204 56.100 0.017 0.000 0.844 232 R CB 0.657 30.965 30.300 0.014 0.000 1.309 232 R HN -0.018 nan 8.270 nan 0.000 0.494 233 T N -2.450 112.115 114.554 0.019 0.000 2.787 233 T HA 0.786 5.136 4.350 -0.000 0.000 0.297 233 T C 0.497 175.208 174.700 0.017 0.000 1.221 233 T CA -0.179 61.934 62.100 0.021 0.000 1.006 233 T CB 1.294 70.176 68.868 0.024 0.000 1.328 233 T HN 1.840 nan 8.240 nan 0.000 0.509 234 G N 0.863 109.674 108.800 0.018 0.000 2.741 234 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.222 234 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.222 234 G C 0.129 175.038 174.900 0.015 0.000 1.364 234 G CA 0.158 45.267 45.100 0.015 0.000 0.866 234 G HN 0.969 nan 8.290 nan 0.000 0.555 235 R N 0.086 120.593 120.500 0.013 0.000 2.342 235 R HA 0.325 4.665 4.340 -0.000 0.000 0.204 235 R C 1.744 178.050 176.300 0.010 0.000 0.882 235 R CA 0.275 56.383 56.100 0.012 0.000 1.041 235 R CB 0.224 30.531 30.300 0.013 0.000 1.188 235 R HN 1.025 nan 8.270 nan 0.000 0.598 236 G N 1.169 109.974 108.800 0.009 0.000 2.670 236 G HA2 0.286 4.246 3.960 -0.000 0.000 0.233 236 G HA3 0.286 4.246 3.960 -0.000 0.000 0.233 236 G C 0.511 175.415 174.900 0.007 0.000 1.251 236 G CA 0.500 45.604 45.100 0.008 0.000 0.849 236 G HN 0.411 nan 8.290 nan 0.000 0.588 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925