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 1yhq_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 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 R N 0.053 120.548 120.500 -0.009 0.000 2.787 2 R HA 0.576 4.916 4.340 -0.000 0.000 0.271 2 R C -0.071 176.220 176.300 -0.016 0.000 0.993 2 R CA -1.016 55.080 56.100 -0.007 0.000 0.993 2 R CB 1.404 31.706 30.300 0.004 0.000 1.155 2 R HN 0.396 nan 8.270 nan 0.000 0.486 3 R N 2.301 122.790 120.500 -0.017 0.000 2.570 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.277 3 R C 0.703 176.990 176.300 -0.022 0.000 1.039 3 R CA 0.049 56.131 56.100 -0.030 0.000 1.065 3 R CB -0.240 30.041 30.300 -0.031 0.000 0.964 3 R HN 0.620 nan 8.270 nan 0.000 0.428 4 I N -1.062 119.485 120.570 -0.039 0.000 3.079 4 I HA -0.006 4.164 4.170 -0.000 0.000 0.295 4 I C 1.669 177.783 176.117 -0.004 0.000 1.094 4 I CA -0.585 60.708 61.300 -0.012 0.000 1.295 4 I CB 0.569 38.538 38.000 -0.052 0.000 1.443 4 I HN 0.589 nan 8.210 nan 0.000 0.607 5 Q N 2.421 122.245 119.800 0.039 0.000 2.112 5 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 5 Q C 1.910 177.881 176.000 -0.049 0.000 0.987 5 Q CA 2.457 58.285 55.803 0.042 0.000 0.858 5 Q CB -0.522 28.273 28.738 0.096 0.000 0.905 5 Q HN 1.046 nan 8.270 nan 0.000 0.420 6 G N -0.149 108.624 108.800 -0.045 0.000 2.479 6 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 6 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 6 G C 1.114 175.924 174.900 -0.150 0.000 1.115 6 G CA 0.741 45.786 45.100 -0.092 0.000 0.757 6 G HN 0.444 nan 8.290 nan 0.000 0.560 7 Q N -0.781 118.940 119.800 -0.133 0.000 2.250 7 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 7 Q C 2.766 178.653 176.000 -0.188 0.000 0.941 7 Q CA 0.238 55.960 55.803 -0.135 0.000 0.872 7 Q CB 0.073 28.757 28.738 -0.091 0.000 0.965 7 Q HN 0.177 nan 8.270 nan 0.000 0.480 8 R N 0.703 121.071 120.500 -0.220 0.000 2.120 8 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 8 R C 1.975 177.866 176.300 -0.682 0.000 1.123 8 R CA 1.076 57.014 56.100 -0.271 0.000 0.975 8 R CB -0.180 30.073 30.300 -0.079 0.000 0.866 8 R HN 0.145 nan 8.270 nan 0.000 0.446 9 R N -0.877 119.034 120.500 -0.982 0.000 2.097 9 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 9 R C 2.246 178.249 176.300 -0.495 0.000 1.135 9 R CA 1.738 57.154 56.100 -1.139 0.000 0.934 9 R CB -0.919 29.026 30.300 -0.593 0.000 0.846 9 R HN 0.416 nan 8.270 nan 0.000 0.431 10 G N 0.857 109.482 108.800 -0.290 0.000 2.517 10 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 10 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 10 G C 1.251 176.087 174.900 -0.107 0.000 1.109 10 G CA 0.726 45.735 45.100 -0.152 0.000 0.746 10 G HN 0.344 nan 8.290 nan 0.000 0.576 11 R N 0.085 120.513 120.500 -0.120 0.000 2.328 11 R HA 0.113 4.453 4.340 -0.000 0.000 0.207 11 R C 1.834 178.131 176.300 -0.004 0.000 1.056 11 R CA 0.398 56.469 56.100 -0.049 0.000 1.016 11 R CB -0.237 30.044 30.300 -0.031 0.000 0.872 11 R HN 0.373 nan 8.270 nan 0.000 0.471 12 G N 2.096 110.897 108.800 0.001 0.000 2.273 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 12 G C 0.277 175.244 174.900 0.112 0.000 1.047 12 G CA 0.615 45.754 45.100 0.064 0.000 0.869 12 G HN 0.467 nan 8.290 nan 0.000 0.502 13 T N -2.830 111.837 114.554 0.188 0.000 2.828 13 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 13 T C 1.622 176.413 174.700 0.151 0.000 1.019 13 T CA 0.667 62.867 62.100 0.168 0.000 1.031 13 T CB 1.678 70.662 68.868 0.194 0.000 1.001 13 T HN 0.746 nan 8.240 nan 0.000 0.531 14 S N 0.907 116.648 115.700 0.067 0.000 2.378 14 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 14 S C 2.094 176.679 174.600 -0.024 0.000 1.052 14 S CA 2.417 60.629 58.200 0.020 0.000 1.084 14 S CB -1.489 61.708 63.200 -0.006 0.000 0.950 14 S HN 0.876 nan 8.310 nan 0.000 0.440 15 T N 0.604 115.092 114.554 -0.110 0.000 2.760 15 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 15 T C 1.149 175.591 174.700 -0.431 0.000 1.047 15 T CA 1.788 63.688 62.100 -0.332 0.000 1.139 15 T CB -0.451 68.067 68.868 -0.584 0.000 0.855 15 T HN 0.558 nan 8.240 nan 0.000 0.471 16 F N 0.132 120.091 119.950 0.016 0.000 2.731 16 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 16 F C 1.443 177.254 175.800 0.018 0.000 1.106 16 F CA -0.482 57.530 58.000 0.020 0.000 1.329 16 F CB 0.087 39.097 39.000 0.017 0.000 1.100 16 F HN -0.208 nan 8.300 nan 0.000 0.592 17 R N 0.847 121.434 120.500 0.145 0.000 2.615 17 R HA 0.562 4.902 4.340 -0.000 0.000 0.270 17 R C 0.101 176.426 176.300 0.041 0.000 1.081 17 R CA -0.290 55.863 56.100 0.089 0.000 1.154 17 R CB 0.609 30.945 30.300 0.060 0.000 1.063 17 R HN 0.084 nan 8.270 nan 0.000 0.519 18 A N 2.698 125.529 122.820 0.018 0.000 2.316 18 A HA 0.309 4.629 4.320 -0.000 0.000 0.284 18 A C -1.930 175.532 177.584 -0.204 0.000 1.115 18 A CA -1.468 50.541 52.037 -0.047 0.000 0.812 18 A CB 0.260 19.282 19.000 0.037 0.000 1.064 18 A HN 0.543 nan 8.150 nan 0.000 0.489 19 P HA 0.071 nan 4.420 nan 0.000 0.232 19 P C 0.563 177.370 177.300 -0.821 0.000 1.738 19 P CA 0.113 62.954 63.100 -0.433 0.000 0.948 19 P CB -0.092 31.387 31.700 -0.368 0.000 1.943 20 S N 1.297 116.634 115.700 -0.605 0.000 2.389 20 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 20 S C 1.777 176.210 174.600 -0.278 0.000 1.052 20 S CA 1.679 59.585 58.200 -0.491 0.000 1.053 20 S CB -1.108 62.021 63.200 -0.119 0.000 0.886 20 S HN 0.640 nan 8.310 nan 0.000 0.456 21 H N 0.323 119.291 119.070 -0.171 0.000 2.560 21 H HA 0.147 4.703 4.556 -0.000 0.000 0.283 21 H C 1.675 176.968 175.328 -0.058 0.000 1.028 21 H CA 0.867 56.867 56.048 -0.079 0.000 1.221 21 H CB -0.250 29.476 29.762 -0.060 0.000 1.363 21 H HN 0.320 nan 8.280 nan 0.000 0.594 22 R N -0.424 119.717 120.500 -0.599 0.000 2.397 22 R HA 0.178 4.518 4.340 -0.000 0.000 0.241 22 R C -0.257 176.026 176.300 -0.027 0.000 0.914 22 R CA -0.239 55.650 56.100 -0.351 0.000 1.071 22 R CB 0.523 30.541 30.300 -0.470 0.000 1.116 22 R HN 0.263 nan 8.270 nan 0.000 0.524 23 Y N 0.510 120.742 120.300 -0.114 0.000 2.304 23 Y HA 0.042 4.592 4.550 -0.000 0.000 0.327 23 Y C 1.417 177.291 175.900 -0.043 0.000 1.209 23 Y CA -0.521 57.538 58.100 -0.068 0.000 1.299 23 Y CB 1.290 39.716 38.460 -0.055 0.000 1.249 23 Y HN -0.144 nan 8.280 nan 0.000 0.519 24 K N 1.959 122.425 120.400 0.109 0.000 2.020 24 K HA 0.247 4.567 4.320 -0.000 0.000 0.206 24 K C -0.103 176.514 176.600 0.028 0.000 1.038 24 K CA 0.808 57.121 56.287 0.044 0.000 0.947 24 K CB 0.178 32.681 32.500 0.005 0.000 0.744 24 K HN 0.641 nan 8.250 nan 0.000 0.442 25 A N 0.961 123.777 122.820 -0.007 0.000 2.612 25 A HA 0.168 4.488 4.320 -0.000 0.000 0.293 25 A C -1.886 175.675 177.584 -0.038 0.000 1.075 25 A CA -0.748 51.283 52.037 -0.009 0.000 0.680 25 A CB 1.332 20.327 19.000 -0.007 0.000 1.279 25 A HN 0.237 nan 8.150 nan 0.000 0.411 26 D N 2.571 122.955 120.400 -0.027 0.000 2.500 26 D HA 0.238 4.878 4.640 -0.000 0.000 0.219 26 D C -0.321 175.945 176.300 -0.058 0.000 1.137 26 D CA -0.270 53.703 54.000 -0.045 0.000 0.946 26 D CB 0.182 40.967 40.800 -0.026 0.000 1.022 26 D HN 0.495 nan 8.370 nan 0.000 0.518 27 L N 3.289 124.465 121.223 -0.078 0.000 3.515 27 L HA 0.029 4.369 4.340 -0.000 0.000 0.248 27 L C 0.808 177.598 176.870 -0.133 0.000 1.499 27 L CA 0.461 55.249 54.840 -0.086 0.000 1.101 27 L CB -0.859 41.143 42.059 -0.095 0.000 1.434 27 L HN 0.198 nan 8.230 nan 0.000 0.451 28 E N -0.149 119.984 120.200 -0.111 0.000 2.277 28 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 28 E C -0.110 176.429 176.600 -0.101 0.000 1.022 28 E CA -0.928 55.383 56.400 -0.148 0.000 0.853 28 E CB 1.005 30.652 29.700 -0.088 0.000 1.086 28 E HN 0.265 nan 8.360 nan 0.000 0.397 29 H N 2.065 121.118 119.070 -0.028 0.000 2.972 29 H HA 0.020 4.576 4.556 -0.000 0.000 0.343 29 H C 0.430 175.723 175.328 -0.058 0.000 1.054 29 H CA 0.632 56.664 56.048 -0.027 0.000 1.412 29 H CB 0.349 30.097 29.762 -0.023 0.000 1.385 29 H HN 0.254 nan 8.280 nan 0.000 0.600 30 R N 1.938 122.467 120.500 0.047 0.000 2.641 30 R HA 0.103 4.443 4.340 -0.000 0.000 0.269 30 R C 0.128 176.385 176.300 -0.072 0.000 1.074 30 R CA -0.161 55.879 56.100 -0.100 0.000 1.133 30 R CB 0.658 30.767 30.300 -0.318 0.000 1.029 30 R HN 0.521 nan 8.270 nan 0.000 0.488 31 K N 1.206 121.552 120.400 -0.091 0.000 2.183 31 K HA 0.355 4.675 4.320 -0.000 0.000 0.274 31 K C -1.018 175.533 176.600 -0.082 0.000 1.009 31 K CA -0.525 55.723 56.287 -0.065 0.000 0.888 31 K CB 1.859 34.330 32.500 -0.049 0.000 1.078 31 K HN 0.170 nan 8.250 nan 0.000 0.459 32 V N 3.251 123.129 119.914 -0.061 0.000 2.531 32 V HA 0.060 4.180 4.120 -0.000 0.000 0.301 32 V C 0.382 176.454 176.094 -0.036 0.000 1.034 32 V CA -0.756 61.511 62.300 -0.055 0.000 0.865 32 V CB 1.586 33.378 31.823 -0.051 0.000 0.995 32 V HN 0.754 nan 8.190 nan 0.000 0.424 33 E N 1.931 122.113 120.200 -0.031 0.000 2.049 33 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 33 E C 0.669 177.259 176.600 -0.017 0.000 1.007 33 E CA 1.851 58.238 56.400 -0.021 0.000 0.809 33 E CB 0.100 29.789 29.700 -0.017 0.000 0.749 33 E HN 0.797 nan 8.360 nan 0.000 0.450 34 D N -5.091 115.300 120.400 -0.015 0.000 2.926 34 D HA 0.174 4.814 4.640 -0.000 0.000 0.321 34 D C 0.564 176.859 176.300 -0.007 0.000 1.325 34 D CA 0.513 54.506 54.000 -0.011 0.000 0.735 34 D CB 0.083 40.878 40.800 -0.008 0.000 1.291 34 D HN 0.253 nan 8.370 nan 0.000 0.445 35 G N 1.202 110.000 108.800 -0.004 0.000 2.900 35 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.223 35 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.223 35 G C 0.628 175.530 174.900 0.002 0.000 1.293 35 G CA 1.521 46.621 45.100 0.000 0.000 0.792 35 G HN 1.570 nan 8.290 nan 0.000 0.527 36 D N -2.321 118.080 120.400 0.002 0.000 2.619 36 D HA -0.194 4.446 4.640 -0.000 0.000 0.181 36 D C 1.209 177.520 176.300 0.019 0.000 0.913 36 D CA 2.118 56.123 54.000 0.007 0.000 0.996 36 D CB -1.908 38.897 40.800 0.008 0.000 1.043 36 D HN 1.879 nan 8.370 nan 0.000 0.466 37 V N -0.306 119.618 119.914 0.017 0.000 2.359 37 V HA 0.242 4.362 4.120 -0.000 0.000 0.283 37 V C 0.485 176.604 176.094 0.042 0.000 1.732 37 V CA 0.097 62.412 62.300 0.026 0.000 1.675 37 V CB -0.926 30.909 31.823 0.019 0.000 1.395 37 V HN 0.292 nan 8.190 nan 0.000 0.465 38 I N 2.242 122.848 120.570 0.060 0.000 2.476 38 I HA 0.819 4.989 4.170 -0.000 0.000 0.281 38 I C 0.174 176.404 176.117 0.188 0.000 1.040 38 I CA -0.446 60.920 61.300 0.110 0.000 1.094 38 I CB 1.155 39.187 38.000 0.052 0.000 1.219 38 I HN 0.519 nan 8.210 nan 0.000 0.450 39 A N 4.349 127.292 122.820 0.205 0.000 2.469 39 A HA 1.020 5.340 4.320 -0.000 0.000 0.299 39 A C -0.279 177.355 177.584 0.085 0.000 1.098 39 A CA -0.463 51.659 52.037 0.142 0.000 0.737 39 A CB 2.139 21.172 19.000 0.056 0.000 1.312 39 A HN 0.752 nan 8.150 nan 0.000 0.414 40 G N -0.778 107.918 108.800 -0.172 0.000 2.708 40 G HA2 0.621 4.581 3.960 -0.000 0.000 0.289 40 G HA3 0.621 4.581 3.960 -0.000 0.000 0.289 40 G C -1.194 173.516 174.900 -0.317 0.000 1.416 40 G CA -0.388 44.446 45.100 -0.443 0.000 0.829 40 G HN 0.773 nan 8.290 nan 0.000 0.480 41 T N 0.522 114.910 114.554 -0.276 0.000 2.824 41 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 41 T C 0.123 174.722 174.700 -0.168 0.000 0.993 41 T CA -0.310 61.687 62.100 -0.172 0.000 0.967 41 T CB 1.715 70.521 68.868 -0.104 0.000 0.960 41 T HN 0.439 nan 8.240 nan 0.000 0.441 42 V N 4.426 124.263 119.914 -0.128 0.000 2.458 42 V HA 0.005 4.125 4.120 -0.000 0.000 0.287 42 V C 1.217 177.268 176.094 -0.071 0.000 1.009 42 V CA 0.416 62.657 62.300 -0.097 0.000 1.091 42 V CB 0.519 32.302 31.823 -0.066 0.000 0.960 42 V HN 0.850 nan 8.190 nan 0.000 0.476 43 V N 3.067 122.943 119.914 -0.064 0.000 3.431 43 V HA 0.235 4.355 4.120 -0.000 0.000 0.253 43 V C 0.339 176.417 176.094 -0.027 0.000 1.184 43 V CA 0.926 63.200 62.300 -0.043 0.000 1.104 43 V CB 0.209 32.009 31.823 -0.039 0.000 0.799 43 V HN 1.031 nan 8.190 nan 0.000 0.462 44 D N -1.559 118.826 120.400 -0.025 0.000 2.742 44 D HA 0.295 4.935 4.640 -0.000 0.000 0.262 44 D C -1.951 174.342 176.300 -0.011 0.000 1.240 44 D CA -0.407 53.585 54.000 -0.014 0.000 0.752 44 D CB 1.552 42.347 40.800 -0.007 0.000 1.290 44 D HN -0.175 nan 8.370 nan 0.000 0.420 45 I N 2.142 122.709 120.570 -0.004 0.000 2.389 45 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 45 I C 0.169 176.293 176.117 0.012 0.000 0.999 45 I CA -0.445 60.855 61.300 -0.000 0.000 1.129 45 I CB 1.205 39.206 38.000 0.000 0.000 1.288 45 I HN 0.363 nan 8.210 nan 0.000 0.444 46 E N 3.332 123.540 120.200 0.014 0.000 2.339 46 E HA 0.393 4.743 4.350 -0.000 0.000 0.262 46 E C -1.131 175.500 176.600 0.052 0.000 0.934 46 E CA -0.947 55.474 56.400 0.035 0.000 0.802 46 E CB 2.220 31.935 29.700 0.025 0.000 1.275 46 E HN 0.492 nan 8.360 nan 0.000 0.427 47 H N 0.642 119.703 119.070 -0.016 0.000 2.580 47 H HA 0.133 4.689 4.556 -0.000 0.000 0.322 47 H C -1.127 174.186 175.328 -0.026 0.000 1.082 47 H CA -0.308 55.728 56.048 -0.021 0.000 1.383 47 H CB 0.890 30.641 29.762 -0.017 0.000 1.450 47 H HN 0.260 nan 8.280 nan 0.000 0.505 48 D N 5.665 125.699 120.400 -0.610 0.000 2.412 48 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 48 D C -1.871 174.052 176.300 -0.627 0.000 1.093 48 D CA -2.634 51.092 54.000 -0.456 0.000 0.850 48 D CB 1.610 42.227 40.800 -0.306 0.000 1.046 48 D HN 0.411 nan 8.370 nan 0.000 0.507 49 P HA -0.097 nan 4.420 nan 0.000 0.218 49 P C 0.764 177.976 177.300 -0.146 0.000 1.148 49 P CA 1.067 64.122 63.100 -0.075 0.000 0.822 49 P CB 0.303 32.083 31.700 0.133 0.000 0.784 50 A N -0.835 121.707 122.820 -0.463 0.000 2.123 50 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 50 A C 1.852 179.226 177.584 -0.349 0.000 1.152 50 A CA 0.810 52.417 52.037 -0.716 0.000 0.728 50 A CB -0.406 17.764 19.000 -1.383 0.000 0.814 50 A HN 0.125 nan 8.150 nan 0.000 0.464 51 R N -1.634 118.701 120.500 -0.276 0.000 2.531 51 R HA 0.235 4.575 4.340 -0.000 0.000 0.316 51 R C 0.127 176.352 176.300 -0.126 0.000 0.955 51 R CA 0.504 56.498 56.100 -0.176 0.000 1.120 51 R CB 0.398 30.595 30.300 -0.172 0.000 1.361 51 R HN 0.229 nan 8.270 nan 0.000 0.534 52 S N 0.450 116.062 115.700 -0.147 0.000 3.581 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.354 52 S C -0.226 174.348 174.600 -0.042 0.000 1.059 52 S CA 0.828 59.014 58.200 -0.024 0.000 1.060 52 S CB -1.025 62.203 63.200 0.047 0.000 0.908 52 S HN 0.632 nan 8.310 nan 0.000 0.475 53 A N 0.710 123.441 122.820 -0.149 0.000 2.556 53 A HA 0.873 5.193 4.320 -0.000 0.000 0.294 53 A C -2.890 174.627 177.584 -0.112 0.000 1.091 53 A CA -1.726 50.260 52.037 -0.085 0.000 0.704 53 A CB 1.486 20.440 19.000 -0.076 0.000 1.300 53 A HN 0.130 nan 8.150 nan 0.000 0.406 54 P HA 0.446 nan 4.420 nan 0.000 0.277 54 P C -0.724 176.547 177.300 -0.048 0.000 1.240 54 P CA -0.083 63.001 63.100 -0.027 0.000 0.798 54 P CB 1.593 33.295 31.700 0.004 0.000 0.979 55 V N 1.224 121.113 119.914 -0.042 0.000 3.040 55 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 55 V C -0.931 175.152 176.094 -0.019 0.000 1.115 55 V CA -0.989 61.288 62.300 -0.040 0.000 0.998 55 V CB 2.248 34.035 31.823 -0.061 0.000 1.042 55 V HN 0.780 nan 8.190 nan 0.000 0.433 56 A N 3.494 126.306 122.820 -0.013 0.000 2.303 56 A HA 0.902 5.222 4.320 -0.000 0.000 0.320 56 A C -0.107 177.472 177.584 -0.008 0.000 1.192 56 A CA -0.074 51.956 52.037 -0.011 0.000 0.821 56 A CB 1.272 20.264 19.000 -0.014 0.000 1.188 56 A HN 1.601 nan 8.150 nan 0.000 0.492 57 A N 2.394 125.207 122.820 -0.013 0.000 2.354 57 A HA 0.587 4.907 4.320 -0.000 0.000 0.281 57 A C -0.257 177.301 177.584 -0.043 0.000 1.174 57 A CA -0.189 51.842 52.037 -0.010 0.000 0.828 57 A CB 0.046 19.043 19.000 -0.005 0.000 1.099 57 A HN 1.021 nan 8.150 nan 0.000 0.516 58 V N 2.738 122.619 119.914 -0.054 0.000 2.680 58 V HA 0.390 4.510 4.120 -0.000 0.000 0.309 58 V C 0.003 175.981 176.094 -0.192 0.000 1.052 58 V CA -0.618 61.566 62.300 -0.194 0.000 0.908 58 V CB 1.890 33.492 31.823 -0.368 0.000 1.001 58 V HN 0.965 nan 8.190 nan 0.000 0.431 59 E N 2.722 122.774 120.200 -0.247 0.000 2.114 59 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 59 E C -1.400 175.074 176.600 -0.211 0.000 0.896 59 E CA -0.398 55.929 56.400 -0.121 0.000 0.750 59 E CB 1.077 30.742 29.700 -0.059 0.000 1.121 59 E HN 0.505 nan 8.360 nan 0.000 0.413 60 F N 1.511 121.465 119.950 0.005 0.000 2.380 60 F HA 0.131 4.658 4.527 -0.000 0.000 0.325 60 F C 1.826 177.629 175.800 0.004 0.000 1.136 60 F CA -0.185 57.818 58.000 0.005 0.000 1.171 60 F CB 0.725 39.729 39.000 0.007 0.000 1.230 60 F HN 0.554 nan 8.300 nan 0.000 0.554 61 E N 0.516 120.835 120.200 0.198 0.000 2.086 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 61 E C 1.055 177.712 176.600 0.095 0.000 1.012 61 E CA 1.696 58.161 56.400 0.109 0.000 0.812 61 E CB -0.257 29.500 29.700 0.094 0.000 0.743 61 E HN 0.612 nan 8.360 nan 0.000 0.453 62 D N -0.565 119.901 120.400 0.109 0.000 2.395 62 D HA 0.003 4.643 4.640 -0.000 0.000 0.250 62 D C 1.000 177.341 176.300 0.067 0.000 1.203 62 D CA 0.716 54.756 54.000 0.067 0.000 0.872 62 D CB 0.052 40.875 40.800 0.040 0.000 0.941 62 D HN 0.319 nan 8.370 nan 0.000 0.504 63 G N 0.519 109.370 108.800 0.084 0.000 2.162 63 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 63 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 63 G C -0.208 174.746 174.900 0.089 0.000 0.976 63 G CA 0.047 45.191 45.100 0.072 0.000 0.655 63 G HN 0.466 nan 8.290 nan 0.000 0.533 64 D N 0.252 120.733 120.400 0.135 0.000 2.317 64 D HA 0.415 5.055 4.640 -0.000 0.000 0.252 64 D C 0.551 176.992 176.300 0.235 0.000 1.174 64 D CA -0.101 53.985 54.000 0.144 0.000 0.866 64 D CB 1.037 41.882 40.800 0.074 0.000 1.127 64 D HN 0.232 nan 8.370 nan 0.000 0.467 65 R N 3.098 123.687 120.500 0.148 0.000 2.246 65 R HA 0.373 4.713 4.340 -0.000 0.000 0.332 65 R C -0.964 175.413 176.300 0.128 0.000 0.974 65 R CA -0.361 55.817 56.100 0.130 0.000 0.837 65 R CB 0.381 30.722 30.300 0.070 0.000 1.145 65 R HN 0.362 nan 8.270 nan 0.000 0.467 66 R N 3.467 124.071 120.500 0.173 0.000 2.707 66 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 66 R C -0.798 175.574 176.300 0.119 0.000 1.011 66 R CA -0.928 55.256 56.100 0.140 0.000 0.893 66 R CB 1.819 32.212 30.300 0.157 0.000 1.233 66 R HN 0.368 nan 8.270 nan 0.000 0.464 67 L N 2.484 123.748 121.223 0.069 0.000 2.395 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 67 L C -0.103 176.797 176.870 0.050 0.000 1.133 67 L CA -0.251 54.614 54.840 0.041 0.000 0.812 67 L CB 0.780 42.845 42.059 0.010 0.000 1.125 67 L HN 0.486 nan 8.230 nan 0.000 0.452 68 I N 2.411 123.005 120.570 0.039 0.000 2.689 68 I HA 0.214 4.384 4.170 -0.000 0.000 0.299 68 I C -0.728 175.394 176.117 0.008 0.000 1.059 68 I CA -1.009 60.319 61.300 0.047 0.000 1.055 68 I CB 2.422 40.479 38.000 0.096 0.000 1.243 68 I HN 0.333 nan 8.210 nan 0.000 0.425 69 L N 7.147 128.366 121.223 -0.008 0.000 2.565 69 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 69 L C 0.068 176.940 176.870 0.002 0.000 1.137 69 L CA 0.207 55.031 54.840 -0.026 0.000 0.915 69 L CB -0.016 42.011 42.059 -0.053 0.000 1.232 69 L HN 0.567 nan 8.230 nan 0.000 0.473 70 A N 7.700 130.517 122.820 -0.006 0.000 2.366 70 A HA 0.686 5.006 4.320 -0.000 0.000 0.272 70 A C -2.358 175.228 177.584 0.004 0.000 1.135 70 A CA -1.110 50.928 52.037 0.002 0.000 0.804 70 A CB -0.249 18.747 19.000 -0.006 0.000 1.064 70 A HN 0.686 nan 8.150 nan 0.000 0.499 71 P HA 0.268 nan 4.420 nan 0.000 0.282 71 P C -0.305 176.999 177.300 0.007 0.000 1.287 71 P CA -0.690 62.419 63.100 0.014 0.000 0.792 71 P CB 0.543 32.257 31.700 0.023 0.000 1.163 72 E N -0.042 120.162 120.200 0.006 0.000 2.373 72 E HA 0.324 4.674 4.350 -0.000 0.000 0.267 72 E C 0.594 177.195 176.600 0.002 0.000 1.032 72 E CA 0.330 56.732 56.400 0.002 0.000 0.889 72 E CB -0.463 29.238 29.700 0.002 0.000 0.984 72 E HN 0.708 nan 8.360 nan 0.000 0.425 73 G N 2.488 111.287 108.800 -0.001 0.000 2.157 73 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 73 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 73 G C -0.117 174.781 174.900 -0.004 0.000 0.982 73 G CA 0.063 45.162 45.100 -0.002 0.000 0.650 73 G HN 0.482 nan 8.290 nan 0.000 0.527 74 V N 0.970 120.881 119.914 -0.004 0.000 2.432 74 V HA 0.742 4.862 4.120 -0.000 0.000 0.275 74 V C 0.969 177.056 176.094 -0.012 0.000 1.043 74 V CA 0.359 62.654 62.300 -0.009 0.000 0.925 74 V CB 1.297 33.115 31.823 -0.008 0.000 0.985 74 V HN 0.803 nan 8.190 nan 0.000 0.466 75 G N 2.990 111.781 108.800 -0.015 0.000 2.569 75 G HA2 0.605 4.565 3.960 -0.000 0.000 0.300 75 G HA3 0.605 4.565 3.960 -0.000 0.000 0.300 75 G C -0.752 174.134 174.900 -0.022 0.000 1.269 75 G CA -0.781 44.309 45.100 -0.016 0.000 0.959 75 G HN 0.525 nan 8.290 nan 0.000 0.478 76 V N 0.723 120.624 119.914 -0.021 0.000 2.788 76 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 76 V C 1.784 177.862 176.094 -0.027 0.000 1.069 76 V CA 1.933 64.218 62.300 -0.026 0.000 1.173 76 V CB 0.522 32.332 31.823 -0.021 0.000 0.925 76 V HN 2.024 nan 8.190 nan 0.000 0.492 77 G N 3.449 112.229 108.800 -0.035 0.000 2.336 77 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.233 77 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.233 77 G C -0.044 174.834 174.900 -0.037 0.000 1.053 77 G CA 0.139 45.219 45.100 -0.033 0.000 0.625 77 G HN 0.746 nan 8.290 nan 0.000 0.511 78 D N 1.346 121.724 120.400 -0.036 0.000 2.419 78 D HA 0.444 5.083 4.640 -0.000 0.000 0.236 78 D C 0.487 176.756 176.300 -0.051 0.000 1.165 78 D CA 0.640 54.618 54.000 -0.036 0.000 0.882 78 D CB 0.664 41.445 40.800 -0.030 0.000 1.201 78 D HN 0.524 nan 8.370 nan 0.000 0.443 79 E N 1.422 121.596 120.200 -0.044 0.000 2.158 79 E HA 0.400 4.750 4.350 -0.000 0.000 0.271 79 E C -1.117 175.455 176.600 -0.046 0.000 0.911 79 E CA -0.623 55.743 56.400 -0.056 0.000 0.767 79 E CB 0.685 30.361 29.700 -0.039 0.000 1.120 79 E HN 0.333 nan 8.360 nan 0.000 0.405 80 L N 3.106 124.288 121.223 -0.069 0.000 2.330 80 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 80 L C -0.169 176.708 176.870 0.012 0.000 1.013 80 L CA -0.894 53.929 54.840 -0.029 0.000 0.816 80 L CB 1.885 43.922 42.059 -0.037 0.000 1.287 80 L HN 0.543 nan 8.230 nan 0.000 0.435 81 Q N 1.219 121.051 119.800 0.053 0.000 2.423 81 Q HA 0.708 5.048 4.340 -0.000 0.000 0.278 81 Q C -1.539 174.521 176.000 0.100 0.000 1.097 81 Q CA -0.885 54.970 55.803 0.087 0.000 0.809 81 Q CB 3.442 32.210 28.738 0.050 0.000 1.391 81 Q HN 0.308 nan 8.270 nan 0.000 0.428 82 V N 0.691 120.673 119.914 0.113 0.000 2.569 82 V HA 0.908 5.028 4.120 -0.000 0.000 0.301 82 V C -0.062 176.043 176.094 0.018 0.000 1.044 82 V CA -0.300 62.035 62.300 0.060 0.000 0.874 82 V CB 1.411 33.279 31.823 0.075 0.000 1.002 82 V HN 0.980 nan 8.190 nan 0.000 0.424 83 G N 2.541 111.337 108.800 -0.008 0.000 2.352 83 G HA2 0.274 4.234 3.960 -0.000 0.000 0.302 83 G HA3 0.274 4.234 3.960 -0.000 0.000 0.302 83 G C 0.005 174.899 174.900 -0.011 0.000 1.370 83 G CA -0.047 45.046 45.100 -0.012 0.000 0.918 83 G HN 0.488 nan 8.290 nan 0.000 0.610 84 V N 0.325 120.234 119.914 -0.009 0.000 2.392 84 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 84 V C 2.603 178.699 176.094 0.004 0.000 1.059 84 V CA 2.746 65.044 62.300 -0.003 0.000 1.051 84 V CB -0.435 31.388 31.823 -0.001 0.000 0.658 84 V HN 0.713 nan 8.190 nan 0.000 0.455 85 S N -0.345 115.357 115.700 0.005 0.000 2.575 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.215 85 S C 0.981 175.586 174.600 0.009 0.000 0.966 85 S CA 0.265 58.469 58.200 0.007 0.000 0.911 85 S CB -0.184 63.021 63.200 0.007 0.000 0.780 85 S HN 0.585 nan 8.310 nan 0.000 0.514 86 A N 2.006 124.832 122.820 0.010 0.000 2.555 86 A HA 0.116 4.436 4.320 -0.000 0.000 0.233 86 A C 0.491 178.081 177.584 0.011 0.000 1.060 86 A CA -0.027 52.018 52.037 0.014 0.000 0.759 86 A CB 0.068 19.076 19.000 0.014 0.000 0.995 86 A HN 0.464 nan 8.150 nan 0.000 0.506 87 E N 0.442 120.648 120.200 0.011 0.000 2.408 87 E HA 0.213 4.563 4.350 -0.000 0.000 0.259 87 E C -0.475 176.130 176.600 0.008 0.000 1.110 87 E CA -0.200 56.205 56.400 0.008 0.000 0.929 87 E CB 0.299 30.003 29.700 0.006 0.000 0.971 87 E HN 0.536 nan 8.360 nan 0.000 0.438 88 I N 3.140 123.713 120.570 0.005 0.000 2.320 88 I HA 0.215 4.385 4.170 -0.000 0.000 0.283 88 I C -0.073 176.047 176.117 0.005 0.000 1.086 88 I CA -0.146 61.158 61.300 0.005 0.000 1.539 88 I CB -0.152 37.849 38.000 0.002 0.000 1.504 88 I HN 0.301 nan 8.210 nan 0.000 0.661 89 A N 4.397 127.221 122.820 0.007 0.000 2.386 89 A HA 0.846 5.166 4.320 -0.000 0.000 0.308 89 A C -2.701 174.889 177.584 0.010 0.000 1.128 89 A CA -1.817 50.224 52.037 0.007 0.000 0.789 89 A CB 0.958 19.960 19.000 0.004 0.000 1.325 89 A HN 0.111 nan 8.150 nan 0.000 0.437 90 P HA 0.337 nan 4.420 nan 0.000 0.268 90 P C 0.921 178.230 177.300 0.015 0.000 1.204 90 P CA 1.933 65.041 63.100 0.013 0.000 0.768 90 P CB 0.757 32.463 31.700 0.009 0.000 0.842 91 G N 1.544 110.358 108.800 0.023 0.000 2.194 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 91 G C 0.228 175.150 174.900 0.037 0.000 0.987 91 G CA -0.350 44.767 45.100 0.027 0.000 0.635 91 G HN 0.545 nan 8.290 nan 0.000 0.520 92 N N 0.483 119.202 118.700 0.032 0.000 2.492 92 N HA 0.670 5.410 4.740 -0.000 0.000 0.289 92 N C -0.386 175.138 175.510 0.024 0.000 1.133 92 N CA 0.192 53.262 53.050 0.033 0.000 0.961 92 N CB 1.404 39.905 38.487 0.023 0.000 1.186 92 N HN 0.104 nan 8.380 nan 0.000 0.493 93 T N 1.876 116.435 114.554 0.009 0.000 2.807 93 T HA 0.744 5.094 4.350 -0.000 0.000 0.279 93 T C -0.682 173.972 174.700 -0.077 0.000 0.993 93 T CA -0.633 61.428 62.100 -0.064 0.000 0.970 93 T CB 0.218 68.999 68.868 -0.145 0.000 0.950 93 T HN 0.415 nan 8.240 nan 0.000 0.441 94 L N 0.881 122.051 121.223 -0.088 0.000 2.622 94 L HA 0.738 5.078 4.340 -0.000 0.000 0.258 94 L C -3.031 173.806 176.870 -0.056 0.000 0.996 94 L CA -2.789 52.015 54.840 -0.060 0.000 0.858 94 L CB 1.715 43.764 42.059 -0.018 0.000 1.449 94 L HN 0.267 nan 8.230 nan 0.000 0.411 95 P HA 0.076 nan 4.420 nan 0.000 0.266 95 P C 0.936 178.235 177.300 -0.001 0.000 1.195 95 P CA -0.099 62.985 63.100 -0.027 0.000 0.768 95 P CB 1.170 32.859 31.700 -0.019 0.000 0.838 96 L N 2.519 123.736 121.223 -0.009 0.000 2.089 96 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 96 L C 2.631 179.511 176.870 0.017 0.000 1.079 96 L CA 2.245 57.083 54.840 -0.003 0.000 0.758 96 L CB -1.057 40.971 42.059 -0.051 0.000 0.891 96 L HN 0.428 nan 8.230 nan 0.000 0.433 97 A N -0.517 122.283 122.820 -0.033 0.000 1.978 97 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 97 A C 2.059 179.849 177.584 0.343 0.000 1.170 97 A CA 1.628 53.709 52.037 0.074 0.000 0.636 97 A CB -0.289 18.718 19.000 0.011 0.000 0.810 97 A HN 0.412 nan 8.150 nan 0.000 0.448 98 E N -0.315 119.980 120.200 0.159 0.000 2.481 98 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 98 E C 0.189 176.841 176.600 0.086 0.000 1.047 98 E CA 0.036 56.497 56.400 0.102 0.000 0.867 98 E CB -0.054 29.674 29.700 0.047 0.000 0.858 98 E HN 0.486 nan 8.360 nan 0.000 0.513 99 I N 4.095 124.748 120.570 0.138 0.000 2.428 99 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 99 I C -2.101 174.042 176.117 0.044 0.000 1.019 99 I CA -2.514 58.843 61.300 0.095 0.000 1.351 99 I CB 0.533 38.600 38.000 0.111 0.000 1.412 99 I HN -0.250 nan 8.210 nan 0.000 0.513 100 P HA 0.149 nan 4.420 nan 0.000 0.276 100 P C -0.419 176.850 177.300 -0.051 0.000 1.230 100 P CA -0.373 62.670 63.100 -0.094 0.000 0.776 100 P CB 0.648 32.312 31.700 -0.059 0.000 0.888 101 E N 1.198 121.342 120.200 -0.093 0.000 2.436 101 E HA 0.202 4.552 4.350 -0.000 0.000 0.262 101 E C 1.162 177.762 176.600 0.000 0.000 1.063 101 E CA 0.443 56.842 56.400 -0.002 0.000 0.944 101 E CB -0.249 29.447 29.700 -0.007 0.000 0.950 101 E HN 0.786 nan 8.360 nan 0.000 0.444 102 G N 0.597 109.408 108.800 0.018 0.000 2.143 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 102 G C 0.011 174.919 174.900 0.012 0.000 0.981 102 G CA 0.146 45.252 45.100 0.011 0.000 0.665 102 G HN 0.342 nan 8.290 nan 0.000 0.528 103 V N 1.244 121.169 119.914 0.019 0.000 2.435 103 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 103 V C -1.913 174.196 176.094 0.026 0.000 1.030 103 V CA -1.841 60.471 62.300 0.020 0.000 0.881 103 V CB 2.026 33.860 31.823 0.020 0.000 0.983 103 V HN 0.061 nan 8.190 nan 0.000 0.445 104 P HA 0.280 nan 4.420 nan 0.000 0.271 104 P C -0.864 176.455 177.300 0.033 0.000 1.220 104 P CA 0.187 63.302 63.100 0.025 0.000 0.768 104 P CB 0.808 32.520 31.700 0.019 0.000 0.848 105 V N 3.510 123.448 119.914 0.040 0.000 3.001 105 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 105 V C 0.117 176.249 176.094 0.062 0.000 1.099 105 V CA -0.445 61.886 62.300 0.053 0.000 0.989 105 V CB 2.220 34.079 31.823 0.060 0.000 1.040 105 V HN 0.840 nan 8.190 nan 0.000 0.434 106 C N 1.062 120.408 119.300 0.077 0.000 3.241 106 C HA 0.802 5.262 4.460 -0.000 0.000 0.312 106 C C 0.079 175.137 174.990 0.114 0.000 1.350 106 C CA -0.874 58.194 59.018 0.083 0.000 1.415 106 C CB 1.111 28.886 27.740 0.058 0.000 1.770 106 C HN 1.105 nan 8.230 nan 0.000 0.466 107 N N 0.281 119.037 118.700 0.094 0.000 2.727 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 107 N C -0.503 175.106 175.510 0.164 0.000 1.040 107 N CA 0.857 53.946 53.050 0.065 0.000 0.712 107 N CB -1.062 37.424 38.487 -0.001 0.000 0.912 107 N HN 0.896 nan 8.380 nan 0.000 0.545 108 V N 0.899 120.919 119.914 0.176 0.000 2.614 108 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 108 V C 1.129 177.311 176.094 0.147 0.000 1.049 108 V CA -0.318 62.111 62.300 0.214 0.000 1.038 108 V CB 1.185 33.172 31.823 0.274 0.000 0.980 108 V HN 0.251 nan 8.190 nan 0.000 0.481 109 E N 2.179 122.461 120.200 0.136 0.000 2.366 109 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 109 E C 0.818 177.452 176.600 0.057 0.000 1.051 109 E CA -0.004 56.420 56.400 0.041 0.000 0.884 109 E CB 1.187 30.932 29.700 0.074 0.000 1.006 109 E HN 0.686 nan 8.360 nan 0.000 0.417 110 S N 1.722 117.376 115.700 -0.077 0.000 2.356 110 S HA -0.048 4.422 4.470 -0.000 0.000 0.219 110 S C 0.856 175.503 174.600 0.078 0.000 1.036 110 S CA 0.458 58.692 58.200 0.057 0.000 0.965 110 S CB 0.295 63.421 63.200 -0.124 0.000 0.864 110 S HN 0.378 nan 8.310 nan 0.000 0.471 111 S N 2.125 117.835 115.700 0.016 0.000 2.482 111 S HA 0.573 5.043 4.470 -0.000 0.000 0.303 111 S C -2.948 171.660 174.600 0.013 0.000 1.091 111 S CA -2.047 56.164 58.200 0.019 0.000 1.057 111 S CB 1.501 64.704 63.200 0.006 0.000 1.031 111 S HN 0.248 nan 8.310 nan 0.000 0.485 112 P HA 0.100 nan 4.420 nan 0.000 0.260 112 P C 0.793 178.097 177.300 0.007 0.000 1.172 112 P CA 1.328 64.435 63.100 0.011 0.000 0.760 112 P CB -0.000 31.702 31.700 0.004 0.000 0.773 113 G N 3.774 112.582 108.800 0.015 0.000 2.159 113 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 113 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 113 G C 0.510 175.417 174.900 0.011 0.000 0.977 113 G CA 0.451 45.559 45.100 0.014 0.000 0.652 113 G HN 0.600 nan 8.290 nan 0.000 0.531 114 D N -0.449 119.954 120.400 0.005 0.000 2.355 114 D HA 0.369 5.009 4.640 -0.000 0.000 0.218 114 D C 1.923 178.204 176.300 -0.031 0.000 1.004 114 D CA 1.079 55.065 54.000 -0.022 0.000 0.880 114 D CB -0.478 40.292 40.800 -0.049 0.000 0.911 114 D HN 1.595 nan 8.370 nan 0.000 0.528 115 G N -1.060 107.750 108.800 0.016 0.000 2.176 115 G HA2 0.087 4.047 3.960 -0.000 0.000 0.253 115 G HA3 0.087 4.047 3.960 -0.000 0.000 0.253 115 G C 0.721 175.508 174.900 -0.190 0.000 0.979 115 G CA 0.080 45.163 45.100 -0.028 0.000 0.641 115 G HN 1.406 nan 8.290 nan 0.000 0.530 116 G N -1.270 107.473 108.800 -0.095 0.000 3.067 116 G HA2 0.364 4.324 3.960 -0.000 0.000 0.686 116 G HA3 0.364 4.324 3.960 -0.000 0.000 0.686 116 G C 0.041 174.806 174.900 -0.226 0.000 1.119 116 G CA 0.519 45.521 45.100 -0.163 0.000 0.790 116 G HN 0.809 nan 8.290 nan 0.000 0.605 117 K N 0.741 120.951 120.400 -0.317 0.000 2.567 117 K HA 0.220 4.540 4.320 -0.000 0.000 0.199 117 K C 0.778 177.128 176.600 -0.417 0.000 1.412 117 K CA 0.474 56.475 56.287 -0.477 0.000 1.020 117 K CB 0.435 32.437 32.500 -0.830 0.000 1.487 117 K HN 0.452 nan 8.250 nan 0.000 0.531 118 F N 1.815 121.764 119.950 -0.002 0.000 2.377 118 F HA 0.474 5.001 4.527 -0.000 0.000 0.328 118 F C 0.750 176.551 175.800 0.002 0.000 1.094 118 F CA -0.754 57.247 58.000 0.002 0.000 1.093 118 F CB 0.872 39.877 39.000 0.009 0.000 1.214 118 F HN 0.110 nan 8.300 nan 0.000 0.518 119 A N 2.336 125.284 122.820 0.213 0.000 2.018 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.263 119 A C 0.747 178.368 177.584 0.062 0.000 1.361 119 A CA 0.643 52.746 52.037 0.110 0.000 0.737 119 A CB -1.158 17.904 19.000 0.103 0.000 1.189 119 A HN 0.897 nan 8.150 nan 0.000 0.304 120 R N -0.098 120.421 120.500 0.032 0.000 2.517 120 R HA 0.430 4.770 4.340 -0.000 0.000 0.265 120 R C 0.854 177.144 176.300 -0.016 0.000 0.921 120 R CA 0.452 56.549 56.100 -0.006 0.000 1.054 120 R CB 0.404 30.681 30.300 -0.038 0.000 1.340 120 R HN 1.174 nan 8.270 nan 0.000 0.551 121 A N 1.602 124.421 122.820 -0.003 0.000 2.313 121 A HA 0.377 4.697 4.320 -0.000 0.000 0.261 121 A C 0.272 177.851 177.584 -0.009 0.000 1.090 121 A CA -0.224 51.807 52.037 -0.010 0.000 0.807 121 A CB 0.473 19.474 19.000 0.002 0.000 1.055 121 A HN 0.159 nan 8.150 nan 0.000 0.492 122 S N 0.080 115.771 115.700 -0.015 0.000 2.702 122 S HA 0.287 4.757 4.470 -0.000 0.000 0.314 122 S C 1.537 176.134 174.600 -0.005 0.000 1.244 122 S CA 1.224 59.417 58.200 -0.013 0.000 1.058 122 S CB -0.234 62.957 63.200 -0.014 0.000 0.783 122 S HN 2.221 nan 8.310 nan 0.000 0.503 123 G N 1.528 110.326 108.800 -0.004 0.000 2.200 123 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.268 123 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.268 123 G C 0.379 175.282 174.900 0.006 0.000 0.986 123 G CA 0.646 45.746 45.100 0.000 0.000 0.677 123 G HN 1.374 nan 8.290 nan 0.000 0.532 124 V N -1.949 117.971 119.914 0.010 0.000 3.295 124 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 124 V C -0.107 176.000 176.094 0.021 0.000 1.068 124 V CA -0.278 62.031 62.300 0.016 0.000 1.062 124 V CB 1.776 33.612 31.823 0.022 0.000 1.162 124 V HN 1.495 nan 8.190 nan 0.000 0.456 125 N N -0.393 118.322 118.700 0.025 0.000 3.171 125 N HA 0.673 5.413 4.740 -0.000 0.000 0.239 125 N C -1.032 174.495 175.510 0.029 0.000 1.275 125 N CA -0.097 52.971 53.050 0.030 0.000 0.920 125 N CB 1.322 39.824 38.487 0.024 0.000 1.554 125 N HN 1.218 nan 8.380 nan 0.000 0.504 126 A N 0.280 123.121 122.820 0.036 0.000 2.281 126 A HA 0.740 5.060 4.320 -0.000 0.000 0.329 126 A C -0.737 176.860 177.584 0.022 0.000 1.122 126 A CA -0.397 51.656 52.037 0.025 0.000 0.850 126 A CB 1.266 20.289 19.000 0.039 0.000 1.207 126 A HN 0.696 nan 8.150 nan 0.000 0.495 127 Q N 0.480 120.287 119.800 0.012 0.000 2.339 127 Q HA 0.503 4.843 4.340 -0.000 0.000 0.268 127 Q C -1.422 174.590 176.000 0.019 0.000 1.027 127 Q CA -0.450 55.362 55.803 0.015 0.000 0.759 127 Q CB 1.276 30.020 28.738 0.009 0.000 1.244 127 Q HN 0.676 nan 8.270 nan 0.000 0.464 128 L N 5.516 126.760 121.223 0.034 0.000 2.361 128 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 128 L C -0.699 176.202 176.870 0.053 0.000 1.113 128 L CA 0.803 55.673 54.840 0.050 0.000 0.849 128 L CB 0.133 42.239 42.059 0.078 0.000 1.155 128 L HN 0.965 nan 8.230 nan 0.000 0.452 129 L N 2.555 123.807 121.223 0.048 0.000 2.590 129 L HA 0.282 4.622 4.340 -0.000 0.000 0.181 129 L C 0.550 177.461 176.870 0.068 0.000 1.134 129 L CA 0.081 54.947 54.840 0.044 0.000 0.850 129 L CB -0.246 41.825 42.059 0.021 0.000 1.172 129 L HN 0.500 nan 8.230 nan 0.000 0.498 130 T N -0.857 113.737 114.554 0.067 0.000 2.895 130 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 130 T C -1.032 173.740 174.700 0.120 0.000 1.014 130 T CA -0.298 61.851 62.100 0.082 0.000 1.037 130 T CB 1.949 70.840 68.868 0.038 0.000 1.006 130 T HN 0.030 nan 8.240 nan 0.000 0.468 131 H N 0.630 119.699 119.070 -0.001 0.000 2.713 131 H HA 0.778 5.334 4.556 -0.000 0.000 0.340 131 H C -0.326 175.002 175.328 0.000 0.000 1.271 131 H CA -0.232 55.816 56.048 0.001 0.000 1.306 131 H CB 1.502 31.265 29.762 0.001 0.000 1.839 131 H HN 0.632 nan 8.280 nan 0.000 0.627 132 D N -1.210 119.220 120.400 0.049 0.000 2.995 132 D HA 0.030 4.670 4.640 -0.000 0.000 0.303 132 D C -0.054 176.248 176.300 0.004 0.000 1.226 132 D CA -0.463 53.554 54.000 0.028 0.000 0.727 132 D CB 0.809 41.610 40.800 0.002 0.000 1.263 132 D HN 0.582 nan 8.370 nan 0.000 0.442 133 R N 0.006 120.510 120.500 0.008 0.000 2.254 133 R HA 0.228 4.568 4.340 -0.000 0.000 0.195 133 R C 1.250 177.543 176.300 -0.011 0.000 0.957 133 R CA 0.443 56.545 56.100 0.003 0.000 1.024 133 R CB 0.339 30.645 30.300 0.010 0.000 0.952 133 R HN 0.260 nan 8.270 nan 0.000 0.484 134 N N -0.523 118.168 118.700 -0.014 0.000 2.516 134 N HA 0.042 4.782 4.740 -0.000 0.000 0.197 134 N C -0.264 175.229 175.510 -0.027 0.000 1.064 134 N CA 0.420 53.460 53.050 -0.016 0.000 0.866 134 N CB 1.291 39.772 38.487 -0.009 0.000 1.255 134 N HN -0.090 nan 8.380 nan 0.000 0.447 135 V N 0.534 120.427 119.914 -0.036 0.000 2.851 135 V HA 0.720 4.840 4.120 -0.000 0.000 0.307 135 V C -1.652 174.397 176.094 -0.075 0.000 1.129 135 V CA -0.817 61.456 62.300 -0.046 0.000 0.932 135 V CB 1.802 33.608 31.823 -0.027 0.000 1.024 135 V HN 0.162 nan 8.190 nan 0.000 0.426 136 A N 5.940 128.703 122.820 -0.095 0.000 2.258 136 A HA 0.763 5.083 4.320 -0.000 0.000 0.316 136 A C -0.674 176.872 177.584 -0.062 0.000 1.279 136 A CA -0.440 51.519 52.037 -0.129 0.000 0.876 136 A CB 1.132 20.020 19.000 -0.187 0.000 1.170 136 A HN 1.008 nan 8.150 nan 0.000 0.520 137 V N 3.861 123.753 119.914 -0.038 0.000 2.461 137 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 137 V C 0.041 176.124 176.094 -0.018 0.000 1.047 137 V CA -0.111 62.174 62.300 -0.025 0.000 0.955 137 V CB 1.094 32.909 31.823 -0.014 0.000 0.988 137 V HN 0.619 nan 8.190 nan 0.000 0.471 138 V N 4.841 124.735 119.914 -0.033 0.000 2.769 138 V HA 0.479 4.599 4.120 -0.000 0.000 0.312 138 V C -0.111 175.953 176.094 -0.051 0.000 1.061 138 V CA -1.097 61.184 62.300 -0.030 0.000 0.931 138 V CB 2.107 33.911 31.823 -0.030 0.000 1.010 138 V HN 0.826 nan 8.190 nan 0.000 0.433 139 K N 4.180 124.559 120.400 -0.036 0.000 2.316 139 K HA 0.576 4.896 4.320 -0.000 0.000 0.267 139 K C -0.794 175.776 176.600 -0.050 0.000 1.025 139 K CA -0.490 55.772 56.287 -0.043 0.000 0.896 139 K CB 0.679 33.166 32.500 -0.023 0.000 1.124 139 K HN 0.592 nan 8.250 nan 0.000 0.451 140 L N 5.638 126.810 121.223 -0.085 0.000 2.466 140 L HA 0.215 4.555 4.340 -0.000 0.000 0.257 140 L C -1.063 175.783 176.870 -0.041 0.000 1.189 140 L CA -1.827 52.962 54.840 -0.085 0.000 0.813 140 L CB 0.418 42.373 42.059 -0.172 0.000 1.118 140 L HN 0.578 nan 8.230 nan 0.000 0.471 141 P HA -0.170 nan 4.420 nan 0.000 0.220 141 P C 1.192 178.489 177.300 -0.005 0.000 1.144 141 P CA 1.311 64.410 63.100 -0.001 0.000 0.800 141 P CB 0.061 31.771 31.700 0.016 0.000 0.772 142 S N -1.955 113.736 115.700 -0.015 0.000 2.562 142 S HA 0.250 4.720 4.470 -0.000 0.000 0.221 142 S C 1.711 176.302 174.600 -0.016 0.000 0.975 142 S CA 0.715 58.908 58.200 -0.011 0.000 0.918 142 S CB -0.927 62.264 63.200 -0.014 0.000 0.772 142 S HN 0.315 nan 8.310 nan 0.000 0.531 143 G N 0.973 109.759 108.800 -0.024 0.000 2.195 143 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.224 143 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.224 143 G C -0.151 174.729 174.900 -0.033 0.000 0.990 143 G CA 0.091 45.177 45.100 -0.022 0.000 0.639 143 G HN 0.765 nan 8.290 nan 0.000 0.514 144 E N 1.104 121.276 120.200 -0.048 0.000 2.373 144 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 144 E C 0.528 177.083 176.600 -0.074 0.000 1.032 144 E CA -0.595 55.769 56.400 -0.060 0.000 0.889 144 E CB 0.197 29.852 29.700 -0.075 0.000 0.984 144 E HN 0.126 nan 8.360 nan 0.000 0.425 145 M N 4.095 123.658 119.600 -0.061 0.000 2.135 145 M HA 0.199 4.679 4.480 -0.000 0.000 0.345 145 M C -0.438 175.815 176.300 -0.078 0.000 1.340 145 M CA -0.387 54.878 55.300 -0.059 0.000 1.162 145 M CB 0.264 32.841 32.600 -0.038 0.000 1.570 145 M HN 0.285 nan 8.290 nan 0.000 0.454 146 K N 3.532 123.868 120.400 -0.106 0.000 2.240 146 K HA 0.390 4.710 4.320 -0.000 0.000 0.271 146 K C -0.605 175.946 176.600 -0.081 0.000 1.018 146 K CA -0.243 55.967 56.287 -0.128 0.000 0.874 146 K CB 0.948 33.299 32.500 -0.249 0.000 1.098 146 K HN 0.462 nan 8.250 nan 0.000 0.458 147 R N 4.188 124.654 120.500 -0.056 0.000 2.298 147 R HA 0.421 4.761 4.340 -0.000 0.000 0.310 147 R C -0.468 175.820 176.300 -0.020 0.000 1.068 147 R CA -0.290 55.789 56.100 -0.034 0.000 0.957 147 R CB 0.463 30.749 30.300 -0.023 0.000 1.003 147 R HN 0.481 nan 8.270 nan 0.000 0.454 148 L N 0.945 122.158 121.223 -0.017 0.000 2.350 148 L HA 0.324 4.664 4.340 -0.000 0.000 0.260 148 L C -0.347 176.516 176.870 -0.010 0.000 1.015 148 L CA -1.188 53.656 54.840 0.006 0.000 0.821 148 L CB 2.043 44.120 42.059 0.030 0.000 1.370 148 L HN 0.512 nan 8.230 nan 0.000 0.416 149 D N 2.946 123.347 120.400 0.003 0.000 2.425 149 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 149 D C -1.642 174.638 176.300 -0.033 0.000 1.147 149 D CA -1.435 52.557 54.000 -0.013 0.000 0.879 149 D CB 1.641 42.441 40.800 -0.000 0.000 1.179 149 D HN 0.245 nan 8.370 nan 0.000 0.456 150 P HA -0.148 nan 4.420 nan 0.000 0.231 150 P C 0.832 178.096 177.300 -0.060 0.000 1.158 150 P CA 0.698 63.736 63.100 -0.103 0.000 0.763 150 P CB 0.512 32.131 31.700 -0.135 0.000 0.805 151 Q N -0.839 118.942 119.800 -0.033 0.000 2.425 151 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 151 Q C 0.281 176.273 176.000 -0.013 0.000 0.933 151 Q CA 0.086 55.877 55.803 -0.020 0.000 0.939 151 Q CB -0.975 27.755 28.738 -0.013 0.000 1.044 151 Q HN 0.173 nan 8.270 nan 0.000 0.513 152 C N 2.283 121.580 119.300 -0.004 0.000 2.651 152 C HA 0.226 4.686 4.460 -0.000 0.000 0.410 152 C C 0.608 175.600 174.990 0.002 0.000 1.372 152 C CA -0.525 58.503 59.018 0.016 0.000 1.707 152 C CB -0.657 27.112 27.740 0.048 0.000 2.501 152 C HN 0.366 nan 8.230 nan 0.000 0.598 153 R N 2.114 122.604 120.500 -0.017 0.000 2.679 153 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 153 R C -0.025 176.226 176.300 -0.082 0.000 1.076 153 R CA -0.027 56.011 56.100 -0.103 0.000 1.160 153 R CB 0.554 30.716 30.300 -0.231 0.000 1.054 153 R HN 0.858 nan 8.270 nan 0.000 0.507 154 A N 0.715 123.451 122.820 -0.140 0.000 2.612 154 A HA 0.442 4.762 4.320 -0.000 0.000 0.293 154 A C -1.050 176.519 177.584 -0.025 0.000 1.075 154 A CA -0.722 51.314 52.037 -0.001 0.000 0.680 154 A CB 1.956 20.991 19.000 0.059 0.000 1.279 154 A HN 0.533 nan 8.150 nan 0.000 0.411 155 T N 1.649 116.259 114.554 0.094 0.000 2.829 155 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 155 T C 0.116 174.854 174.700 0.063 0.000 0.990 155 T CA -0.037 62.115 62.100 0.087 0.000 1.028 155 T CB 0.506 69.467 68.868 0.154 0.000 0.951 155 T HN 0.426 nan 8.240 nan 0.000 0.460 156 I N 2.947 123.543 120.570 0.043 0.000 2.441 156 I HA 0.522 4.692 4.170 -0.000 0.000 0.287 156 I C 1.106 177.244 176.117 0.034 0.000 1.049 156 I CA 0.544 61.866 61.300 0.035 0.000 1.381 156 I CB 0.422 38.438 38.000 0.025 0.000 1.409 156 I HN 0.928 nan 8.210 nan 0.000 0.523 157 G N 4.473 113.292 108.800 0.031 0.000 2.384 157 G HA2 0.054 4.014 3.960 -0.000 0.000 0.668 157 G HA3 0.054 4.014 3.960 -0.000 0.000 0.668 157 G C -0.940 173.976 174.900 0.027 0.000 1.280 157 G CA -0.499 44.616 45.100 0.025 0.000 0.992 157 G HN 0.812 nan 8.290 nan 0.000 0.512 158 V N -1.909 118.017 119.914 0.020 0.000 2.732 158 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 158 V C 1.015 177.119 176.094 0.016 0.000 1.053 158 V CA -0.873 61.439 62.300 0.019 0.000 0.957 158 V CB 1.472 33.303 31.823 0.013 0.000 1.018 158 V HN 1.390 nan 8.190 nan 0.000 0.452 159 V N 2.882 122.805 119.914 0.015 0.000 2.740 159 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 159 V C 1.211 177.305 176.094 0.001 0.000 1.054 159 V CA 0.588 62.893 62.300 0.007 0.000 1.106 159 V CB 0.606 32.431 31.823 0.003 0.000 0.957 159 V HN 1.383 nan 8.190 nan 0.000 0.486 160 A N 3.393 126.210 122.820 -0.004 0.000 2.366 160 A HA 0.559 4.879 4.320 -0.000 0.000 0.250 160 A C 1.486 179.064 177.584 -0.009 0.000 1.099 160 A CA 0.354 52.388 52.037 -0.006 0.000 0.794 160 A CB -0.347 18.648 19.000 -0.007 0.000 1.056 160 A HN 2.282 nan 8.150 nan 0.000 0.499 161 G N -0.869 107.927 108.800 -0.007 0.000 2.136 161 G HA2 0.073 4.033 3.960 -0.000 0.000 0.242 161 G HA3 0.073 4.033 3.960 -0.000 0.000 0.242 161 G C 0.876 175.769 174.900 -0.011 0.000 0.989 161 G CA 0.570 45.665 45.100 -0.008 0.000 0.682 161 G HN 1.982 nan 8.290 nan 0.000 0.522 162 G N -1.169 107.626 108.800 -0.009 0.000 2.484 162 G HA2 0.503 4.463 3.960 -0.000 0.000 0.235 162 G HA3 0.503 4.463 3.960 -0.000 0.000 0.235 162 G C 1.515 176.407 174.900 -0.014 0.000 1.282 162 G CA 1.473 46.568 45.100 -0.009 0.000 0.857 162 G HN 1.936 nan 8.290 nan 0.000 0.571 163 G N 0.840 109.630 108.800 -0.016 0.000 2.159 163 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 163 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 163 G C 1.345 176.223 174.900 -0.038 0.000 0.977 163 G CA 0.916 46.003 45.100 -0.023 0.000 0.652 163 G HN 0.905 nan 8.290 nan 0.000 0.531 164 R N -0.091 120.386 120.500 -0.040 0.000 2.105 164 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 164 R C 2.335 178.578 176.300 -0.095 0.000 1.135 164 R CA 2.121 58.184 56.100 -0.062 0.000 0.967 164 R CB -0.463 29.809 30.300 -0.047 0.000 0.861 164 R HN 0.346 nan 8.270 nan 0.000 0.442 165 T N 0.947 115.462 114.554 -0.064 0.000 3.035 165 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 165 T C 0.685 175.346 174.700 -0.066 0.000 1.109 165 T CA 1.026 63.088 62.100 -0.063 0.000 1.119 165 T CB -0.129 68.729 68.868 -0.017 0.000 0.900 165 T HN 0.330 nan 8.240 nan 0.000 0.503 166 D N 1.092 121.457 120.400 -0.058 0.000 2.218 166 D HA -0.011 4.629 4.640 -0.000 0.000 0.204 166 D C 1.034 177.297 176.300 -0.061 0.000 0.976 166 D CA 0.976 54.949 54.000 -0.046 0.000 0.853 166 D CB 0.086 40.864 40.800 -0.036 0.000 0.939 166 D HN 0.361 nan 8.370 nan 0.000 0.481 167 K N 1.646 121.985 120.400 -0.102 0.000 2.183 167 K HA 0.238 4.558 4.320 -0.000 0.000 0.274 167 K C -2.419 174.082 176.600 -0.165 0.000 1.009 167 K CA -1.594 54.623 56.287 -0.116 0.000 0.888 167 K CB 1.559 33.981 32.500 -0.129 0.000 1.078 167 K HN -0.132 nan 8.250 nan 0.000 0.459 168 P HA 0.059 nan 4.420 nan 0.000 0.277 168 P C 0.037 177.301 177.300 -0.061 0.000 1.240 168 P CA -0.193 62.881 63.100 -0.043 0.000 0.798 168 P CB 0.507 32.224 31.700 0.028 0.000 0.979 169 F N 0.743 120.703 119.950 0.015 0.000 2.365 169 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 169 F C 2.169 177.984 175.800 0.026 0.000 1.090 169 F CA 0.985 58.993 58.000 0.014 0.000 1.408 169 F CB -0.319 38.684 39.000 0.004 0.000 1.060 169 F HN 0.060 nan 8.300 nan 0.000 0.534 170 V N -1.611 118.426 119.914 0.204 0.000 0.489 170 V HA -0.440 3.680 4.120 -0.000 0.000 0.092 170 V C 0.373 176.547 176.094 0.132 0.000 2.367 170 V CA 2.323 64.701 62.300 0.131 0.000 3.630 170 V CB -1.530 30.346 31.823 0.089 0.000 0.914 170 V HN 0.476 nan 8.190 nan 0.000 0.957 171 K N -0.101 120.390 120.400 0.152 0.000 2.385 171 K HA 0.906 5.226 4.320 -0.000 0.000 0.248 171 K C 0.736 177.416 176.600 0.133 0.000 0.955 171 K CA -0.175 56.188 56.287 0.126 0.000 0.816 171 K CB 2.475 35.035 32.500 0.101 0.000 1.250 171 K HN 0.330 nan 8.250 nan 0.000 0.434 172 A N 2.087 124.991 122.820 0.139 0.000 1.917 172 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 172 A C 2.078 179.752 177.584 0.151 0.000 1.182 172 A CA 2.265 54.430 52.037 0.213 0.000 0.633 172 A CB -1.543 17.610 19.000 0.255 0.000 0.819 172 A HN 0.989 nan 8.150 nan 0.000 0.448 173 G N -0.198 108.661 108.800 0.098 0.000 2.442 173 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 173 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 173 G C 1.401 176.338 174.900 0.062 0.000 1.141 173 G CA 1.205 46.321 45.100 0.026 0.000 0.763 173 G HN 0.559 nan 8.290 nan 0.000 0.554 174 N N 0.409 119.193 118.700 0.141 0.000 2.171 174 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 174 N C 2.130 177.691 175.510 0.086 0.000 1.021 174 N CA 0.611 53.804 53.050 0.238 0.000 0.854 174 N CB -0.236 38.446 38.487 0.326 0.000 0.994 174 N HN 0.124 nan 8.380 nan 0.000 0.426 175 K N 0.736 120.989 120.400 -0.246 0.000 2.026 175 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 175 K C 1.915 177.991 176.600 -0.873 0.000 1.048 175 K CA 1.089 56.861 56.287 -0.858 0.000 0.929 175 K CB -0.659 31.219 32.500 -1.036 0.000 0.713 175 K HN 0.366 nan 8.250 nan 0.000 0.439 176 H N 0.400 118.947 119.070 -0.870 0.000 2.267 176 H HA -0.189 4.367 4.556 -0.000 0.000 0.291 176 H C 2.049 177.134 175.328 -0.404 0.000 1.094 176 H CA 2.427 58.081 56.048 -0.656 0.000 1.227 176 H CB -0.090 29.479 29.762 -0.323 0.000 1.351 176 H HN 0.328 nan 8.280 nan 0.000 0.483 177 H N 0.052 119.079 119.070 -0.072 0.000 2.387 177 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 177 H C 2.358 177.618 175.328 -0.113 0.000 1.090 177 H CA 1.525 57.542 56.048 -0.051 0.000 1.332 177 H CB -0.170 29.630 29.762 0.063 0.000 1.386 177 H HN 0.455 nan 8.280 nan 0.000 0.516 178 K N 0.220 120.609 120.400 -0.018 0.000 2.062 178 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 178 K C 2.099 178.625 176.600 -0.123 0.000 1.051 178 K CA 0.845 57.123 56.287 -0.016 0.000 0.941 178 K CB 0.062 32.598 32.500 0.060 0.000 0.719 178 K HN -0.014 nan 8.250 nan 0.000 0.440 179 M N 1.586 120.998 119.600 -0.313 0.000 2.202 179 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 179 M C 1.828 178.023 176.300 -0.175 0.000 1.063 179 M CA 1.520 56.646 55.300 -0.289 0.000 1.097 179 M CB -0.134 32.175 32.600 -0.485 0.000 1.382 179 M HN 0.018 nan 8.290 nan 0.000 0.413 180 K N -0.614 119.655 120.400 -0.219 0.000 2.442 180 K HA -0.001 4.319 4.320 -0.000 0.000 0.198 180 K C 0.989 177.560 176.600 -0.048 0.000 1.042 180 K CA 1.179 57.377 56.287 -0.148 0.000 0.958 180 K CB 0.011 32.403 32.500 -0.180 0.000 0.766 180 K HN 0.325 nan 8.250 nan 0.000 0.474 181 A N 0.680 123.496 122.820 -0.007 0.000 2.460 181 A HA 0.217 4.537 4.320 -0.000 0.000 0.258 181 A C -0.213 177.454 177.584 0.137 0.000 1.300 181 A CA -0.421 51.663 52.037 0.077 0.000 0.913 181 A CB 0.181 19.252 19.000 0.118 0.000 1.031 181 A HN 0.019 nan 8.150 nan 0.000 0.512 182 R N -1.457 119.086 120.500 0.071 0.000 2.867 182 R HA 0.472 4.812 4.340 -0.000 0.000 0.268 182 R C -0.032 176.312 176.300 0.074 0.000 1.014 182 R CA -0.328 55.834 56.100 0.104 0.000 0.946 182 R CB 1.176 31.511 30.300 0.058 0.000 1.208 182 R HN 0.143 nan 8.270 nan 0.000 0.477 183 G N 1.017 109.877 108.800 0.101 0.000 2.915 183 G HA2 0.363 4.323 3.960 -0.000 0.000 0.298 183 G HA3 0.363 4.323 3.960 -0.000 0.000 0.298 183 G C -0.684 174.282 174.900 0.111 0.000 0.837 183 G CA 0.199 45.356 45.100 0.094 0.000 1.752 183 G HN 0.350 nan 8.290 nan 0.000 0.526 184 T N 0.086 114.696 114.554 0.094 0.000 2.932 184 T HA 0.395 4.745 4.350 -0.000 0.000 0.318 184 T C -0.853 173.903 174.700 0.092 0.000 1.265 184 T CA -0.933 61.241 62.100 0.123 0.000 1.036 184 T CB 2.372 71.303 68.868 0.104 0.000 1.209 184 T HN 0.347 nan 8.240 nan 0.000 0.484 185 K N 1.325 121.800 120.400 0.125 0.000 2.211 185 K HA 0.621 4.941 4.320 -0.000 0.000 0.275 185 K C -1.724 174.968 176.600 0.153 0.000 1.024 185 K CA -0.657 55.644 56.287 0.023 0.000 0.887 185 K CB 0.788 33.261 32.500 -0.045 0.000 1.084 185 K HN 0.709 nan 8.250 nan 0.000 0.463 186 W N 6.730 127.987 121.300 -0.071 0.000 3.217 186 W HA 0.480 5.140 4.660 -0.000 0.000 0.323 186 W C -2.307 174.181 176.519 -0.052 0.000 1.216 186 W CA -1.494 55.818 57.345 -0.056 0.000 1.194 186 W CB 1.097 30.512 29.460 -0.075 0.000 1.397 186 W HN 0.625 nan 8.180 nan 0.000 0.537 187 P HA 0.280 nan 4.420 nan 0.000 0.286 187 P C -1.175 175.756 177.300 -0.615 0.000 1.293 187 P CA -0.099 62.052 63.100 -1.583 0.000 0.770 187 P CB 0.759 31.594 31.700 -1.442 0.000 1.206 188 N N -0.512 117.914 118.700 -0.455 0.000 2.443 188 N HA 0.279 5.019 4.740 -0.000 0.000 0.269 188 N C -0.740 174.677 175.510 -0.156 0.000 0.985 188 N CA -0.449 52.487 53.050 -0.191 0.000 0.921 188 N CB 1.721 40.164 38.487 -0.074 0.000 1.195 188 N HN 0.085 nan 8.380 nan 0.000 0.492 189 V N 2.915 122.755 119.914 -0.123 0.000 2.432 189 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 189 V C 0.850 176.888 176.094 -0.093 0.000 1.043 189 V CA -0.643 61.595 62.300 -0.103 0.000 0.925 189 V CB 0.613 32.381 31.823 -0.090 0.000 0.985 189 V HN 0.470 nan 8.190 nan 0.000 0.466 190 R N 3.051 123.503 120.500 -0.080 0.000 2.590 190 R HA 0.258 4.598 4.340 -0.000 0.000 0.274 190 R C 1.601 177.818 176.300 -0.138 0.000 1.061 190 R CA 0.579 56.632 56.100 -0.079 0.000 1.081 190 R CB 0.313 30.592 30.300 -0.036 0.000 0.984 190 R HN 0.904 nan 8.270 nan 0.000 0.448 191 G N 1.133 109.780 108.800 -0.254 0.000 2.440 191 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 191 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 191 G C 1.108 175.927 174.900 -0.136 0.000 1.154 191 G CA 0.540 45.318 45.100 -0.537 0.000 0.767 191 G HN 0.397 nan 8.290 nan 0.000 0.552 192 V N 1.141 121.064 119.914 0.014 0.000 2.867 192 V HA -0.006 4.114 4.120 -0.000 0.000 0.260 192 V C 2.857 178.959 176.094 0.012 0.000 1.099 192 V CA 1.570 63.897 62.300 0.046 0.000 1.122 192 V CB -0.333 31.505 31.823 0.025 0.000 0.708 192 V HN 0.468 nan 8.190 nan 0.000 0.490 193 A N -1.267 121.544 122.820 -0.015 0.000 2.275 193 A HA 0.389 4.709 4.320 -0.000 0.000 0.212 193 A C 1.022 178.598 177.584 -0.013 0.000 1.201 193 A CA 0.119 52.148 52.037 -0.014 0.000 0.843 193 A CB -0.160 18.825 19.000 -0.027 0.000 0.873 193 A HN 0.477 nan 8.150 nan 0.000 0.492 194 M N -0.296 119.298 119.600 -0.010 0.000 2.679 194 M HA 0.311 4.791 4.480 -0.000 0.000 0.287 194 M C -0.376 175.941 176.300 0.028 0.000 1.202 194 M CA -0.857 54.445 55.300 0.004 0.000 0.911 194 M CB 0.406 33.007 32.600 0.002 0.000 1.556 194 M HN 0.055 nan 8.290 nan 0.000 0.511 195 N N 0.196 118.914 118.700 0.031 0.000 2.483 195 N HA 0.263 5.003 4.740 -0.000 0.000 0.269 195 N C 0.531 176.070 175.510 0.048 0.000 1.209 195 N CA 0.016 53.086 53.050 0.033 0.000 0.969 195 N CB 1.266 39.767 38.487 0.023 0.000 1.173 195 N HN 0.766 nan 8.380 nan 0.000 0.475 196 A N 1.166 124.011 122.820 0.041 0.000 1.948 196 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 196 A C 2.068 179.674 177.584 0.037 0.000 1.177 196 A CA 1.584 53.648 52.037 0.044 0.000 0.636 196 A CB -0.732 18.286 19.000 0.029 0.000 0.815 196 A HN 0.493 nan 8.150 nan 0.000 0.449 197 V N 0.180 120.110 119.914 0.027 0.000 2.594 197 V HA -0.181 3.939 4.120 -0.000 0.000 0.253 197 V C 1.430 177.537 176.094 0.022 0.000 1.069 197 V CA 2.602 64.912 62.300 0.018 0.000 1.082 197 V CB -0.537 31.294 31.823 0.013 0.000 0.680 197 V HN 0.563 nan 8.190 nan 0.000 0.469 198 D N -1.753 118.672 120.400 0.042 0.000 2.354 198 D HA 0.153 4.793 4.640 -0.000 0.000 0.209 198 D C 0.408 176.772 176.300 0.108 0.000 1.015 198 D CA 0.515 54.549 54.000 0.057 0.000 0.867 198 D CB 0.339 41.173 40.800 0.055 0.000 0.933 198 D HN 0.705 nan 8.370 nan 0.000 0.520 199 H N -2.084 116.970 119.070 -0.027 0.000 3.060 199 H HA 0.175 4.731 4.556 -0.000 0.000 0.330 199 H C -2.241 173.058 175.328 -0.049 0.000 1.305 199 H CA -0.904 55.108 56.048 -0.060 0.000 1.209 199 H CB 1.961 31.688 29.762 -0.059 0.000 1.913 199 H HN -0.342 nan 8.280 nan 0.000 0.534 200 P HA -0.092 nan 4.420 nan 0.000 0.219 200 P C 0.533 177.985 177.300 0.253 0.000 1.146 200 P CA 1.450 64.452 63.100 -0.164 0.000 0.808 200 P CB 0.136 31.597 31.700 -0.397 0.000 0.779 201 F N -1.742 118.393 119.950 0.309 0.000 2.727 201 F HA 0.235 4.762 4.527 -0.000 0.000 0.302 201 F C 1.713 177.556 175.800 0.071 0.000 1.097 201 F CA -0.902 57.203 58.000 0.175 0.000 1.330 201 F CB 0.056 39.166 39.000 0.183 0.000 1.084 201 F HN -0.118 nan 8.300 nan 0.000 0.578 202 G N 0.466 109.430 108.800 0.273 0.000 2.634 202 G HA2 0.447 4.407 3.960 -0.000 0.000 0.255 202 G HA3 0.447 4.407 3.960 -0.000 0.000 0.255 202 G C 0.254 175.194 174.900 0.067 0.000 1.205 202 G CA 0.441 45.620 45.100 0.131 0.000 0.884 202 G HN 0.462 nan 8.290 nan 0.000 0.549 203 G N -1.670 107.153 108.800 0.038 0.000 2.685 203 G HA2 0.566 4.526 3.960 -0.000 0.000 0.387 203 G HA3 0.566 4.526 3.960 -0.000 0.000 0.387 203 G C 0.447 175.354 174.900 0.012 0.000 1.324 203 G CA 0.394 45.507 45.100 0.022 0.000 0.878 203 G HN 2.932 nan 8.290 nan 0.000 0.527 204 G N -2.261 106.555 108.800 0.027 0.000 2.692 204 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 204 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 204 G C 1.250 176.197 174.900 0.078 0.000 1.243 204 G CA 0.796 45.937 45.100 0.068 0.000 0.782 204 G HN 2.416 nan 8.290 nan 0.000 0.625 205 G N 0.181 109.035 108.800 0.089 0.000 2.650 205 G HA2 0.407 4.367 3.960 -0.000 0.000 0.214 205 G HA3 0.407 4.367 3.960 -0.000 0.000 0.214 205 G C 0.790 175.724 174.900 0.056 0.000 1.136 205 G CA 1.467 46.600 45.100 0.056 0.000 0.789 205 G HN 1.264 nan 8.290 nan 0.000 0.536 206 R N -0.879 119.679 120.500 0.097 0.000 2.764 206 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 206 R C -1.449 174.958 176.300 0.177 0.000 1.014 206 R CA -0.856 55.295 56.100 0.086 0.000 0.904 206 R CB 0.848 31.163 30.300 0.025 0.000 1.236 206 R HN 0.009 nan 8.270 nan 0.000 0.466 207 Q N 1.478 121.350 119.800 0.121 0.000 2.307 207 Q HA 0.240 4.580 4.340 -0.000 0.000 0.259 207 Q C -1.062 175.050 176.000 0.186 0.000 0.998 207 Q CA 0.044 55.917 55.803 0.117 0.000 0.923 207 Q CB 0.651 29.420 28.738 0.051 0.000 1.196 207 Q HN 0.775 nan 8.270 nan 0.000 0.416 208 H N 0.007 119.049 119.070 -0.047 0.000 3.114 208 H HA 0.359 4.915 4.556 -0.000 0.000 0.325 208 H C -3.049 172.193 175.328 -0.144 0.000 1.206 208 H CA -1.929 54.065 56.048 -0.090 0.000 1.316 208 H CB 0.628 30.347 29.762 -0.072 0.000 1.981 208 H HN 0.310 nan 8.280 nan 0.000 0.527 209 P HA 0.135 nan 4.420 nan 0.000 0.272 209 P C 0.554 177.557 177.300 -0.495 0.000 1.223 209 P CA 0.065 62.770 63.100 -0.658 0.000 0.784 209 P CB 1.056 32.043 31.700 -1.189 0.000 0.923 210 G N 1.139 109.731 108.800 -0.347 0.000 3.448 210 G HA2 0.195 4.155 3.960 -0.000 0.000 0.261 210 G HA3 0.195 4.155 3.960 -0.000 0.000 0.261 210 G C 0.269 175.123 174.900 -0.076 0.000 1.173 210 G CA -0.137 44.831 45.100 -0.220 0.000 0.835 210 G HN 0.420 nan 8.290 nan 0.000 0.534 211 K N -0.561 119.781 120.400 -0.095 0.000 2.672 211 K HA 0.295 4.615 4.320 -0.000 0.000 0.295 211 K C -2.916 173.657 176.600 -0.046 0.000 1.042 211 K CA -1.350 54.925 56.287 -0.020 0.000 0.869 211 K CB 1.861 34.394 32.500 0.055 0.000 1.541 211 K HN -0.143 nan 8.250 nan 0.000 0.396 212 P HA 0.142 nan 4.420 nan 0.000 0.275 212 P C -0.545 176.788 177.300 0.054 0.000 1.228 212 P CA -0.135 62.968 63.100 0.005 0.000 0.786 212 P CB 0.767 32.480 31.700 0.022 0.000 0.927 213 K N 0.180 120.610 120.400 0.050 0.000 2.366 213 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 213 K C 0.550 177.256 176.600 0.176 0.000 1.044 213 K CA 0.514 56.913 56.287 0.187 0.000 0.973 213 K CB -0.007 32.576 32.500 0.138 0.000 0.767 213 K HN 0.339 nan 8.250 nan 0.000 0.475 214 S N 1.887 117.647 115.700 0.100 0.000 2.423 214 S HA 0.115 4.585 4.470 -0.000 0.000 0.302 214 S C -0.214 174.427 174.600 0.068 0.000 1.143 214 S CA -0.400 57.846 58.200 0.075 0.000 1.080 214 S CB 0.000 63.230 63.200 0.050 0.000 1.081 214 S HN 0.109 nan 8.310 nan 0.000 0.522 215 I N 3.279 123.887 120.570 0.064 0.000 2.488 215 I HA 0.356 4.526 4.170 -0.000 0.000 0.299 215 I C 0.550 176.681 176.117 0.023 0.000 0.984 215 I CA -0.106 61.219 61.300 0.041 0.000 1.250 215 I CB 1.612 39.627 38.000 0.025 0.000 1.389 215 I HN 0.528 nan 8.210 nan 0.000 0.488 216 S N 5.819 121.528 115.700 0.015 0.000 2.584 216 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 216 S C 1.402 176.004 174.600 0.003 0.000 1.346 216 S CA -0.128 58.077 58.200 0.009 0.000 1.018 216 S CB 0.634 63.838 63.200 0.006 0.000 0.899 216 S HN 0.691 nan 8.310 nan 0.000 0.542 217 R N 1.887 122.389 120.500 0.003 0.000 2.096 217 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 217 R C 1.241 177.539 176.300 -0.005 0.000 1.127 217 R CA 1.332 57.432 56.100 0.000 0.000 0.968 217 R CB -0.985 29.316 30.300 0.002 0.000 0.861 217 R HN 0.705 nan 8.270 nan 0.000 0.440 218 N N 0.721 119.419 118.700 -0.004 0.000 2.515 218 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 218 N C 0.289 175.792 175.510 -0.013 0.000 1.109 218 N CA 0.358 53.404 53.050 -0.008 0.000 0.903 218 N CB -0.037 38.447 38.487 -0.005 0.000 0.969 218 N HN 0.085 nan 8.380 nan 0.000 0.450 219 A N 3.017 125.829 122.820 -0.015 0.000 2.540 219 A HA 0.165 4.485 4.320 -0.000 0.000 0.239 219 A C -1.789 175.776 177.584 -0.031 0.000 1.061 219 A CA -0.687 51.336 52.037 -0.023 0.000 0.758 219 A CB -0.164 18.819 19.000 -0.027 0.000 0.991 219 A HN 0.064 nan 8.150 nan 0.000 0.502 220 P HA 0.268 nan 4.420 nan 0.000 0.274 220 P C -2.781 174.487 177.300 -0.053 0.000 1.237 220 P CA -1.505 61.572 63.100 -0.039 0.000 0.793 220 P CB 0.098 31.776 31.700 -0.037 0.000 0.977 221 P HA 0.053 nan 4.420 nan 0.000 0.268 221 P C 0.830 178.083 177.300 -0.078 0.000 1.205 221 P CA 0.871 63.932 63.100 -0.065 0.000 0.771 221 P CB 0.174 31.840 31.700 -0.057 0.000 0.858 222 G N 2.690 111.429 108.800 -0.102 0.000 2.238 222 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 222 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 222 G C 1.020 175.822 174.900 -0.163 0.000 0.996 222 G CA 0.301 45.329 45.100 -0.120 0.000 0.632 222 G HN 0.648 nan 8.290 nan 0.000 0.503 223 R N 0.521 120.934 120.500 -0.146 0.000 2.492 223 R HA 0.252 4.592 4.340 -0.000 0.000 0.219 223 R C 0.916 177.119 176.300 -0.161 0.000 0.886 223 R CA 0.401 56.404 56.100 -0.162 0.000 1.003 223 R CB 0.151 30.390 30.300 -0.100 0.000 1.345 223 R HN 0.148 nan 8.270 nan 0.000 0.631 224 K N 2.645 122.972 120.400 -0.121 0.000 2.237 224 K HA 0.116 4.436 4.320 -0.000 0.000 0.283 224 K C -0.754 175.774 176.600 -0.121 0.000 1.080 224 K CA -0.071 56.161 56.287 -0.092 0.000 0.965 224 K CB 0.311 32.776 32.500 -0.060 0.000 1.098 224 K HN 0.120 nan 8.250 nan 0.000 0.434 225 V N 0.067 119.889 119.914 -0.155 0.000 3.206 225 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 225 V C 0.230 176.261 176.094 -0.105 0.000 1.257 225 V CA -0.030 62.160 62.300 -0.182 0.000 1.057 225 V CB 1.060 32.637 31.823 -0.409 0.000 1.075 225 V HN 0.881 nan 8.190 nan 0.000 0.443 226 G N 1.386 110.179 108.800 -0.012 0.000 2.488 226 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.237 226 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.237 226 G C -0.762 174.214 174.900 0.127 0.000 1.209 226 G CA 0.303 45.515 45.100 0.187 0.000 0.929 226 G HN 1.210 nan 8.290 nan 0.000 0.578 227 D N 1.694 122.175 120.400 0.136 0.000 2.422 227 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 227 D C 0.783 177.120 176.300 0.062 0.000 1.190 227 D CA 0.012 54.064 54.000 0.086 0.000 0.905 227 D CB 0.224 41.073 40.800 0.081 0.000 1.034 227 D HN 0.519 nan 8.370 nan 0.000 0.507 228 I N 1.528 122.124 120.570 0.044 0.000 2.664 228 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 228 I C 1.281 177.413 176.117 0.026 0.000 1.154 228 I CA -0.068 61.249 61.300 0.028 0.000 1.402 228 I CB 0.258 38.268 38.000 0.018 0.000 1.395 228 I HN 0.432 nan 8.210 nan 0.000 0.545 229 A N 4.579 127.413 122.820 0.023 0.000 2.771 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.294 229 A C 0.944 178.542 177.584 0.022 0.000 1.500 229 A CA 0.828 52.877 52.037 0.020 0.000 0.829 229 A CB -2.248 16.761 19.000 0.014 0.000 0.998 229 A HN 0.975 nan 8.150 nan 0.000 0.526 230 S N -0.879 114.838 115.700 0.028 0.000 2.626 230 S HA 0.185 4.655 4.470 -0.000 0.000 0.303 230 S C 0.866 175.479 174.600 0.022 0.000 1.256 230 S CA 0.520 58.736 58.200 0.027 0.000 1.069 230 S CB 0.682 63.902 63.200 0.033 0.000 0.807 230 S HN 0.553 nan 8.310 nan 0.000 0.500 231 K N 2.463 122.874 120.400 0.019 0.000 2.296 231 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 231 K C 0.853 177.463 176.600 0.015 0.000 1.048 231 K CA 0.771 57.067 56.287 0.015 0.000 0.966 231 K CB -0.134 32.374 32.500 0.013 0.000 0.754 231 K HN 0.905 nan 8.250 nan 0.000 0.466 232 R N -1.043 119.468 120.500 0.018 0.000 2.774 232 R HA 0.244 4.584 4.340 -0.000 0.000 0.279 232 R C -1.277 175.035 176.300 0.021 0.000 1.022 232 R CA -0.919 55.192 56.100 0.017 0.000 0.855 232 R CB 0.777 31.086 30.300 0.015 0.000 1.279 232 R HN -0.031 nan 8.270 nan 0.000 0.485 233 T N -2.266 112.300 114.554 0.020 0.000 2.812 233 T HA 0.825 5.175 4.350 -0.000 0.000 0.294 233 T C 0.553 175.265 174.700 0.019 0.000 1.159 233 T CA -0.269 61.845 62.100 0.023 0.000 1.008 233 T CB 1.401 70.284 68.868 0.026 0.000 1.289 233 T HN 1.717 nan 8.240 nan 0.000 0.514 234 G N 0.813 109.625 108.800 0.020 0.000 2.693 234 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.226 234 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.226 234 G C 0.160 175.070 174.900 0.017 0.000 1.354 234 G CA 0.171 45.281 45.100 0.017 0.000 0.873 234 G HN 0.949 nan 8.290 nan 0.000 0.562 235 R N -0.014 120.495 120.500 0.014 0.000 2.310 235 R HA 0.319 4.659 4.340 -0.000 0.000 0.199 235 R C 1.873 178.180 176.300 0.011 0.000 0.891 235 R CA 0.358 56.467 56.100 0.014 0.000 1.060 235 R CB -0.016 30.292 30.300 0.014 0.000 1.188 235 R HN 0.942 nan 8.270 nan 0.000 0.607 236 G N 0.895 109.702 108.800 0.010 0.000 2.661 236 G HA2 0.311 4.271 3.960 -0.000 0.000 0.272 236 G HA3 0.311 4.271 3.960 -0.000 0.000 0.272 236 G C 0.403 175.308 174.900 0.008 0.000 1.296 236 G CA 0.267 45.372 45.100 0.009 0.000 0.998 236 G HN 0.392 nan 8.290 nan 0.000 0.553 237 G N 0.000 108.804 108.800 0.007 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 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925