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 1vql_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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.128 120.621 120.500 -0.012 0.000 2.832 2 R HA 0.576 4.916 4.340 -0.000 0.000 0.271 2 R C -0.108 176.181 176.300 -0.017 0.000 0.996 2 R CA -0.965 55.130 56.100 -0.009 0.000 0.977 2 R CB 1.617 31.918 30.300 0.001 0.000 1.168 2 R HN 0.405 nan 8.270 nan 0.000 0.482 3 R N 2.374 122.863 120.500 -0.018 0.000 2.590 3 R HA 0.128 4.468 4.340 -0.000 0.000 0.274 3 R C 0.661 176.948 176.300 -0.022 0.000 1.061 3 R CA -0.073 56.009 56.100 -0.031 0.000 1.081 3 R CB -0.098 30.181 30.300 -0.034 0.000 0.984 3 R HN 0.599 nan 8.270 nan 0.000 0.448 4 I N -1.046 119.502 120.570 -0.037 0.000 2.945 4 I HA -0.003 4.167 4.170 -0.000 0.000 0.292 4 I C 1.590 177.703 176.117 -0.007 0.000 1.093 4 I CA -0.561 60.735 61.300 -0.007 0.000 1.336 4 I CB 0.641 38.621 38.000 -0.034 0.000 1.435 4 I HN 0.617 nan 8.210 nan 0.000 0.593 5 Q N 2.646 122.467 119.800 0.035 0.000 2.152 5 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 5 Q C 1.911 177.873 176.000 -0.064 0.000 0.985 5 Q CA 2.369 58.193 55.803 0.036 0.000 0.863 5 Q CB -0.431 28.367 28.738 0.101 0.000 0.904 5 Q HN 1.059 nan 8.270 nan 0.000 0.422 6 G N -0.021 108.749 108.800 -0.050 0.000 2.462 6 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 6 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 6 G C 1.132 175.943 174.900 -0.149 0.000 1.121 6 G CA 0.771 45.816 45.100 -0.091 0.000 0.758 6 G HN 0.438 nan 8.290 nan 0.000 0.559 7 Q N -0.734 118.986 119.800 -0.134 0.000 2.250 7 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 7 Q C 2.793 178.677 176.000 -0.194 0.000 0.941 7 Q CA 0.282 56.002 55.803 -0.138 0.000 0.872 7 Q CB 0.062 28.744 28.738 -0.093 0.000 0.965 7 Q HN 0.191 nan 8.270 nan 0.000 0.480 8 R N 0.804 121.163 120.500 -0.235 0.000 2.092 8 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 8 R C 2.045 177.920 176.300 -0.708 0.000 1.119 8 R CA 1.181 57.101 56.100 -0.300 0.000 0.970 8 R CB -0.186 30.045 30.300 -0.116 0.000 0.864 8 R HN 0.153 nan 8.270 nan 0.000 0.440 9 R N -0.911 118.954 120.500 -1.059 0.000 2.115 9 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 9 R C 2.277 178.284 176.300 -0.488 0.000 1.133 9 R CA 1.716 57.122 56.100 -1.157 0.000 0.935 9 R CB -0.987 28.963 30.300 -0.583 0.000 0.853 9 R HN 0.419 nan 8.270 nan 0.000 0.433 10 G N 0.922 109.546 108.800 -0.294 0.000 2.485 10 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 10 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 10 G C 1.270 176.106 174.900 -0.107 0.000 1.115 10 G CA 0.678 45.686 45.100 -0.152 0.000 0.751 10 G HN 0.336 nan 8.290 nan 0.000 0.567 11 R N 0.033 120.461 120.500 -0.120 0.000 2.285 11 R HA 0.128 4.468 4.340 -0.000 0.000 0.213 11 R C 1.823 178.121 176.300 -0.003 0.000 1.068 11 R CA 0.382 56.454 56.100 -0.048 0.000 1.004 11 R CB -0.198 30.084 30.300 -0.030 0.000 0.873 11 R HN 0.350 nan 8.270 nan 0.000 0.467 12 G N 2.204 111.004 108.800 0.001 0.000 2.305 12 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 12 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 12 G C 0.269 175.236 174.900 0.112 0.000 1.036 12 G CA 0.639 45.779 45.100 0.066 0.000 0.887 12 G HN 0.464 nan 8.290 nan 0.000 0.505 13 T N -2.841 111.823 114.554 0.185 0.000 2.828 13 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 13 T C 1.613 176.402 174.700 0.150 0.000 1.019 13 T CA 0.636 62.833 62.100 0.162 0.000 1.031 13 T CB 1.681 70.663 68.868 0.191 0.000 1.001 13 T HN 0.688 nan 8.240 nan 0.000 0.531 14 S N 0.778 116.518 115.700 0.066 0.000 2.378 14 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 14 S C 2.110 176.694 174.600 -0.026 0.000 1.052 14 S CA 2.368 60.580 58.200 0.019 0.000 1.084 14 S CB -1.424 61.772 63.200 -0.007 0.000 0.950 14 S HN 0.866 nan 8.310 nan 0.000 0.440 15 T N 0.620 115.109 114.554 -0.108 0.000 2.737 15 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 15 T C 1.087 175.522 174.700 -0.442 0.000 1.040 15 T CA 1.785 63.679 62.100 -0.343 0.000 1.142 15 T CB -0.423 68.087 68.868 -0.598 0.000 0.861 15 T HN 0.559 nan 8.240 nan 0.000 0.456 16 F N 0.065 120.023 119.950 0.014 0.000 2.721 16 F HA 0.349 4.876 4.527 -0.000 0.000 0.301 16 F C 1.357 177.166 175.800 0.015 0.000 1.096 16 F CA -0.520 57.491 58.000 0.017 0.000 1.308 16 F CB 0.097 39.107 39.000 0.015 0.000 1.086 16 F HN -0.209 nan 8.300 nan 0.000 0.587 17 R N 0.995 121.577 120.500 0.137 0.000 2.615 17 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 17 R C 0.057 176.377 176.300 0.033 0.000 1.081 17 R CA -0.291 55.859 56.100 0.082 0.000 1.154 17 R CB 0.700 31.033 30.300 0.056 0.000 1.063 17 R HN 0.112 nan 8.270 nan 0.000 0.519 18 A N 3.209 126.034 122.820 0.008 0.000 2.316 18 A HA 0.314 4.634 4.320 -0.000 0.000 0.284 18 A C -1.942 175.508 177.584 -0.224 0.000 1.115 18 A CA -1.471 50.526 52.037 -0.067 0.000 0.812 18 A CB 0.336 19.343 19.000 0.010 0.000 1.064 18 A HN 0.575 nan 8.150 nan 0.000 0.489 19 P HA 0.052 nan 4.420 nan 0.000 0.238 19 P C 0.546 177.330 177.300 -0.859 0.000 1.714 19 P CA 0.176 62.992 63.100 -0.474 0.000 0.908 19 P CB -0.139 31.324 31.700 -0.396 0.000 1.893 20 S N 1.134 116.470 115.700 -0.606 0.000 2.392 20 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 20 S C 1.767 176.213 174.600 -0.256 0.000 1.041 20 S CA 1.511 59.439 58.200 -0.454 0.000 1.026 20 S CB -1.038 62.094 63.200 -0.114 0.000 0.845 20 S HN 0.637 nan 8.310 nan 0.000 0.465 21 H N 0.413 119.393 119.070 -0.150 0.000 2.561 21 H HA 0.155 4.711 4.556 -0.000 0.000 0.278 21 H C 1.600 176.901 175.328 -0.044 0.000 1.014 21 H CA 0.781 56.789 56.048 -0.067 0.000 1.211 21 H CB -0.238 29.492 29.762 -0.053 0.000 1.365 21 H HN 0.340 nan 8.280 nan 0.000 0.594 22 R N -0.382 119.761 120.500 -0.594 0.000 2.365 22 R HA 0.168 4.508 4.340 -0.000 0.000 0.223 22 R C -0.106 176.185 176.300 -0.015 0.000 0.899 22 R CA -0.269 55.638 56.100 -0.323 0.000 1.059 22 R CB 0.512 30.561 30.300 -0.418 0.000 1.086 22 R HN 0.282 nan 8.270 nan 0.000 0.522 23 Y N 1.134 121.359 120.300 -0.125 0.000 2.397 23 Y HA -0.028 4.522 4.550 -0.000 0.000 0.335 23 Y C 1.535 177.406 175.900 -0.048 0.000 1.213 23 Y CA -0.350 57.705 58.100 -0.075 0.000 1.391 23 Y CB 1.085 39.507 38.460 -0.063 0.000 1.293 23 Y HN -0.116 nan 8.280 nan 0.000 0.557 24 K N 2.194 122.654 120.400 0.099 0.000 1.992 24 K HA 0.183 4.503 4.320 -0.000 0.000 0.210 24 K C -0.009 176.606 176.600 0.026 0.000 1.036 24 K CA 0.958 57.268 56.287 0.039 0.000 0.946 24 K CB 0.033 32.533 32.500 -0.001 0.000 0.742 24 K HN 0.664 nan 8.250 nan 0.000 0.442 25 A N 0.892 123.706 122.820 -0.010 0.000 2.602 25 A HA 0.189 4.509 4.320 -0.000 0.000 0.290 25 A C -1.877 175.684 177.584 -0.039 0.000 1.114 25 A CA -0.773 51.258 52.037 -0.010 0.000 0.683 25 A CB 1.323 20.320 19.000 -0.005 0.000 1.281 25 A HN 0.299 nan 8.150 nan 0.000 0.416 26 D N 1.688 122.070 120.400 -0.029 0.000 2.380 26 D HA 0.270 4.910 4.640 -0.000 0.000 0.230 26 D C -0.378 175.888 176.300 -0.057 0.000 1.154 26 D CA -0.181 53.791 54.000 -0.047 0.000 0.859 26 D CB 0.441 41.222 40.800 -0.032 0.000 1.045 26 D HN 0.444 nan 8.370 nan 0.000 0.495 27 L N 3.617 124.792 121.223 -0.079 0.000 2.650 27 L HA 0.180 4.520 4.340 -0.000 0.000 0.239 27 L C 0.786 177.577 176.870 -0.132 0.000 1.412 27 L CA -0.019 54.772 54.840 -0.082 0.000 1.219 27 L CB -0.640 41.367 42.059 -0.086 0.000 1.534 27 L HN 0.215 nan 8.230 nan 0.000 0.430 28 E N -0.210 119.919 120.200 -0.118 0.000 2.301 28 E HA 0.223 4.573 4.350 -0.000 0.000 0.275 28 E C -0.119 176.413 176.600 -0.114 0.000 1.030 28 E CA -0.841 55.457 56.400 -0.169 0.000 0.852 28 E CB 1.014 30.651 29.700 -0.105 0.000 1.060 28 E HN 0.266 nan 8.360 nan 0.000 0.401 29 H N 1.774 120.831 119.070 -0.021 0.000 2.983 29 H HA 0.029 4.585 4.556 -0.000 0.000 0.361 29 H C 0.501 175.797 175.328 -0.054 0.000 1.145 29 H CA 0.607 56.643 56.048 -0.020 0.000 1.404 29 H CB 0.363 30.116 29.762 -0.015 0.000 1.356 29 H HN 0.277 nan 8.280 nan 0.000 0.612 30 R N 1.119 121.651 120.500 0.054 0.000 2.615 30 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 30 R C 0.080 176.342 176.300 -0.063 0.000 1.081 30 R CA -0.304 55.737 56.100 -0.099 0.000 1.154 30 R CB 0.624 30.737 30.300 -0.312 0.000 1.063 30 R HN 0.487 nan 8.270 nan 0.000 0.519 31 K N 1.418 121.766 120.400 -0.086 0.000 2.263 31 K HA 0.293 4.613 4.320 -0.000 0.000 0.272 31 K C -1.041 175.514 176.600 -0.075 0.000 1.033 31 K CA -0.429 55.823 56.287 -0.058 0.000 0.884 31 K CB 1.773 34.246 32.500 -0.045 0.000 1.107 31 K HN 0.170 nan 8.250 nan 0.000 0.460 32 V N 3.445 123.324 119.914 -0.058 0.000 2.459 32 V HA 0.070 4.190 4.120 -0.000 0.000 0.295 32 V C 0.686 176.760 176.094 -0.033 0.000 1.029 32 V CA -0.648 61.621 62.300 -0.053 0.000 0.874 32 V CB 1.571 33.365 31.823 -0.048 0.000 0.985 32 V HN 0.721 nan 8.190 nan 0.000 0.438 33 E N 1.820 122.003 120.200 -0.028 0.000 2.038 33 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 33 E C 0.623 177.214 176.600 -0.014 0.000 1.000 33 E CA 1.616 58.005 56.400 -0.019 0.000 0.803 33 E CB 0.095 29.786 29.700 -0.015 0.000 0.750 33 E HN 0.802 nan 8.360 nan 0.000 0.448 34 D N -4.947 115.445 120.400 -0.013 0.000 3.105 34 D HA 0.189 4.829 4.640 -0.000 0.000 0.297 34 D C 0.371 176.668 176.300 -0.004 0.000 1.148 34 D CA 0.587 54.582 54.000 -0.008 0.000 0.721 34 D CB 0.182 40.979 40.800 -0.006 0.000 1.295 34 D HN 0.254 nan 8.370 nan 0.000 0.457 35 G N 1.434 110.234 108.800 -0.001 0.000 2.317 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.227 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.227 35 G C 0.606 175.510 174.900 0.006 0.000 1.042 35 G CA 1.176 46.278 45.100 0.003 0.000 0.623 35 G HN 1.487 nan 8.290 nan 0.000 0.509 36 D N -1.752 118.651 120.400 0.006 0.000 2.911 36 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 36 D C 1.413 177.728 176.300 0.025 0.000 1.041 36 D CA 2.380 56.387 54.000 0.013 0.000 1.013 36 D CB -1.761 39.047 40.800 0.012 0.000 1.093 36 D HN 1.834 nan 8.370 nan 0.000 0.431 37 V N -1.162 118.764 119.914 0.021 0.000 3.377 37 V HA 0.203 4.323 4.120 -0.000 0.000 0.290 37 V C 0.684 176.807 176.094 0.047 0.000 1.188 37 V CA 0.069 62.386 62.300 0.029 0.000 1.265 37 V CB -0.840 30.995 31.823 0.020 0.000 1.011 37 V HN 0.301 nan 8.190 nan 0.000 0.440 38 I N 1.971 122.580 120.570 0.066 0.000 2.411 38 I HA 0.829 4.999 4.170 -0.000 0.000 0.284 38 I C 0.205 176.446 176.117 0.206 0.000 1.012 38 I CA -0.487 60.887 61.300 0.124 0.000 1.119 38 I CB 0.980 39.018 38.000 0.065 0.000 1.261 38 I HN 0.418 nan 8.210 nan 0.000 0.448 39 A N 4.457 127.412 122.820 0.225 0.000 2.498 39 A HA 0.993 5.313 4.320 -0.000 0.000 0.298 39 A C -0.294 177.319 177.584 0.048 0.000 1.075 39 A CA -0.463 51.657 52.037 0.138 0.000 0.714 39 A CB 2.114 21.144 19.000 0.050 0.000 1.299 39 A HN 0.767 nan 8.150 nan 0.000 0.407 40 G N -0.626 108.016 108.800 -0.262 0.000 2.725 40 G HA2 0.646 4.606 3.960 -0.000 0.000 0.288 40 G HA3 0.646 4.606 3.960 -0.000 0.000 0.288 40 G C -1.099 173.590 174.900 -0.353 0.000 1.399 40 G CA -0.430 44.352 45.100 -0.530 0.000 0.859 40 G HN 0.787 nan 8.290 nan 0.000 0.479 41 T N 0.340 114.722 114.554 -0.287 0.000 2.829 41 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 41 T C 0.005 174.604 174.700 -0.169 0.000 0.999 41 T CA -0.345 61.649 62.100 -0.177 0.000 0.983 41 T CB 1.813 70.617 68.868 -0.106 0.000 0.968 41 T HN 0.405 nan 8.240 nan 0.000 0.446 42 V N 4.295 124.132 119.914 -0.127 0.000 2.425 42 V HA 0.020 4.140 4.120 -0.000 0.000 0.276 42 V C 1.263 177.318 176.094 -0.066 0.000 1.017 42 V CA 0.254 62.498 62.300 -0.094 0.000 1.062 42 V CB 0.391 32.175 31.823 -0.066 0.000 0.997 42 V HN 0.856 nan 8.190 nan 0.000 0.476 43 V N 3.339 123.218 119.914 -0.058 0.000 3.354 43 V HA 0.167 4.287 4.120 -0.000 0.000 0.258 43 V C 0.416 176.496 176.094 -0.023 0.000 1.159 43 V CA 1.053 63.330 62.300 -0.037 0.000 1.125 43 V CB -0.078 31.726 31.823 -0.031 0.000 0.774 43 V HN 1.042 nan 8.190 nan 0.000 0.464 44 D N -1.709 118.678 120.400 -0.021 0.000 2.783 44 D HA 0.277 4.917 4.640 -0.000 0.000 0.253 44 D C -1.789 174.506 176.300 -0.007 0.000 1.206 44 D CA -0.470 53.523 54.000 -0.011 0.000 0.740 44 D CB 1.292 42.090 40.800 -0.004 0.000 1.313 44 D HN -0.180 nan 8.370 nan 0.000 0.427 45 I N 2.346 122.915 120.570 -0.002 0.000 2.362 45 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 45 I C 0.310 176.436 176.117 0.015 0.000 0.994 45 I CA -0.390 60.912 61.300 0.003 0.000 1.158 45 I CB 1.094 39.096 38.000 0.003 0.000 1.315 45 I HN 0.387 nan 8.210 nan 0.000 0.451 46 E N 3.350 123.561 120.200 0.018 0.000 2.339 46 E HA 0.370 4.720 4.350 -0.000 0.000 0.262 46 E C -1.143 175.492 176.600 0.057 0.000 0.934 46 E CA -0.926 55.496 56.400 0.038 0.000 0.802 46 E CB 2.263 31.979 29.700 0.027 0.000 1.275 46 E HN 0.485 nan 8.360 nan 0.000 0.427 47 H N 0.645 119.706 119.070 -0.015 0.000 2.527 47 H HA 0.136 4.692 4.556 -0.000 0.000 0.321 47 H C -1.152 174.161 175.328 -0.025 0.000 1.087 47 H CA -0.357 55.680 56.048 -0.019 0.000 1.337 47 H CB 0.898 30.651 29.762 -0.015 0.000 1.440 47 H HN 0.224 nan 8.280 nan 0.000 0.490 48 D N 5.849 125.902 120.400 -0.579 0.000 2.412 48 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 48 D C -1.866 174.071 176.300 -0.605 0.000 1.093 48 D CA -2.566 51.172 54.000 -0.438 0.000 0.850 48 D CB 1.635 42.258 40.800 -0.296 0.000 1.046 48 D HN 0.412 nan 8.370 nan 0.000 0.507 49 P HA -0.122 nan 4.420 nan 0.000 0.216 49 P C 0.890 178.097 177.300 -0.155 0.000 1.150 49 P CA 1.240 64.281 63.100 -0.098 0.000 0.843 49 P CB 0.271 32.048 31.700 0.129 0.000 0.787 50 A N -0.841 121.695 122.820 -0.474 0.000 2.168 50 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 50 A C 1.882 179.264 177.584 -0.337 0.000 1.152 50 A CA 1.034 52.649 52.037 -0.704 0.000 0.716 50 A CB -0.551 17.613 19.000 -1.394 0.000 0.794 50 A HN 0.145 nan 8.150 nan 0.000 0.465 51 R N -1.775 118.561 120.500 -0.272 0.000 2.531 51 R HA 0.223 4.563 4.340 -0.000 0.000 0.316 51 R C 0.110 176.334 176.300 -0.126 0.000 0.955 51 R CA 0.512 56.508 56.100 -0.174 0.000 1.120 51 R CB 0.417 30.616 30.300 -0.169 0.000 1.361 51 R HN 0.246 nan 8.270 nan 0.000 0.534 52 S N 0.444 116.054 115.700 -0.151 0.000 3.614 52 S HA -0.207 4.263 4.470 -0.000 0.000 0.360 52 S C -0.228 174.344 174.600 -0.047 0.000 1.023 52 S CA 0.805 58.982 58.200 -0.038 0.000 1.114 52 S CB -1.059 62.162 63.200 0.035 0.000 0.907 52 S HN 0.640 nan 8.310 nan 0.000 0.470 53 A N 0.565 123.301 122.820 -0.139 0.000 2.594 53 A HA 0.913 5.232 4.320 -0.000 0.000 0.291 53 A C -3.014 174.509 177.584 -0.101 0.000 1.105 53 A CA -1.604 50.388 52.037 -0.077 0.000 0.694 53 A CB 1.526 20.485 19.000 -0.070 0.000 1.291 53 A HN 0.141 nan 8.150 nan 0.000 0.410 54 P HA 0.575 nan 4.420 nan 0.000 0.284 54 P C -0.940 176.335 177.300 -0.042 0.000 1.258 54 P CA -0.284 62.800 63.100 -0.027 0.000 0.824 54 P CB 1.733 33.438 31.700 0.008 0.000 1.038 55 V N 1.297 121.187 119.914 -0.039 0.000 2.914 55 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 55 V C -0.187 175.899 176.094 -0.014 0.000 1.084 55 V CA -0.886 61.394 62.300 -0.034 0.000 0.963 55 V CB 2.087 33.879 31.823 -0.052 0.000 1.025 55 V HN 0.778 nan 8.190 nan 0.000 0.432 56 A N 2.577 125.393 122.820 -0.007 0.000 2.331 56 A HA 0.888 5.208 4.320 -0.000 0.000 0.320 56 A C -0.058 177.525 177.584 -0.001 0.000 1.138 56 A CA -0.273 51.761 52.037 -0.006 0.000 0.790 56 A CB 1.233 20.227 19.000 -0.010 0.000 1.206 56 A HN 1.347 nan 8.150 nan 0.000 0.470 57 A N 2.170 124.987 122.820 -0.005 0.000 2.362 57 A HA 0.593 4.913 4.320 -0.000 0.000 0.276 57 A C -0.274 177.293 177.584 -0.028 0.000 1.153 57 A CA -0.194 51.843 52.037 0.000 0.000 0.813 57 A CB 0.141 19.143 19.000 0.003 0.000 1.081 57 A HN 1.069 nan 8.150 nan 0.000 0.507 58 V N 2.975 122.871 119.914 -0.030 0.000 2.604 58 V HA 0.342 4.462 4.120 -0.000 0.000 0.305 58 V C -0.070 175.942 176.094 -0.137 0.000 1.043 58 V CA -0.618 61.589 62.300 -0.156 0.000 0.888 58 V CB 1.868 33.500 31.823 -0.318 0.000 0.995 58 V HN 0.960 nan 8.190 nan 0.000 0.429 59 E N 3.390 123.474 120.200 -0.194 0.000 2.092 59 E HA 0.427 4.777 4.350 -0.000 0.000 0.271 59 E C -1.286 175.213 176.600 -0.169 0.000 0.919 59 E CA -0.297 56.053 56.400 -0.085 0.000 0.760 59 E CB 1.263 30.936 29.700 -0.045 0.000 1.106 59 E HN 0.484 nan 8.360 nan 0.000 0.408 60 F N 1.308 121.262 119.950 0.006 0.000 2.380 60 F HA 0.098 4.625 4.527 -0.000 0.000 0.325 60 F C 1.899 177.701 175.800 0.004 0.000 1.136 60 F CA -0.152 57.851 58.000 0.006 0.000 1.171 60 F CB 0.728 39.733 39.000 0.007 0.000 1.230 60 F HN 0.511 nan 8.300 nan 0.000 0.554 61 E N 0.631 120.951 120.200 0.199 0.000 2.065 61 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 61 E C 1.326 177.984 176.600 0.096 0.000 1.016 61 E CA 1.794 58.261 56.400 0.111 0.000 0.818 61 E CB -0.255 29.503 29.700 0.097 0.000 0.749 61 E HN 0.640 nan 8.360 nan 0.000 0.453 62 D N -0.823 119.643 120.400 0.110 0.000 2.371 62 D HA -0.040 4.600 4.640 -0.000 0.000 0.234 62 D C 1.183 177.522 176.300 0.065 0.000 1.049 62 D CA 0.896 54.936 54.000 0.067 0.000 0.907 62 D CB 0.262 41.087 40.800 0.041 0.000 0.891 62 D HN 0.367 nan 8.370 nan 0.000 0.531 63 G N 0.484 109.337 108.800 0.089 0.000 2.175 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 63 G C -0.335 174.618 174.900 0.088 0.000 0.982 63 G CA -0.089 45.055 45.100 0.073 0.000 0.641 63 G HN 0.389 nan 8.290 nan 0.000 0.527 64 D N 0.492 120.967 120.400 0.123 0.000 2.317 64 D HA 0.440 5.080 4.640 -0.000 0.000 0.252 64 D C 0.560 176.987 176.300 0.212 0.000 1.174 64 D CA -0.015 54.058 54.000 0.122 0.000 0.866 64 D CB 1.324 42.152 40.800 0.047 0.000 1.127 64 D HN 0.278 nan 8.370 nan 0.000 0.467 65 R N 2.939 123.522 120.500 0.138 0.000 2.246 65 R HA 0.377 4.717 4.340 -0.000 0.000 0.332 65 R C -0.875 175.499 176.300 0.123 0.000 0.974 65 R CA -0.369 55.809 56.100 0.129 0.000 0.837 65 R CB 0.375 30.718 30.300 0.071 0.000 1.145 65 R HN 0.342 nan 8.270 nan 0.000 0.467 66 R N 3.410 124.011 120.500 0.169 0.000 2.740 66 R HA 0.457 4.797 4.340 -0.000 0.000 0.273 66 R C -0.777 175.593 176.300 0.116 0.000 0.998 66 R CA -0.953 55.226 56.100 0.132 0.000 0.900 66 R CB 1.800 32.184 30.300 0.141 0.000 1.223 66 R HN 0.360 nan 8.270 nan 0.000 0.466 67 L N 2.370 123.634 121.223 0.068 0.000 2.395 67 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 67 L C -0.118 176.785 176.870 0.054 0.000 1.133 67 L CA -0.299 54.567 54.840 0.044 0.000 0.812 67 L CB 0.854 42.921 42.059 0.013 0.000 1.125 67 L HN 0.494 nan 8.230 nan 0.000 0.452 68 I N 2.423 123.021 120.570 0.046 0.000 2.730 68 I HA 0.222 4.392 4.170 -0.000 0.000 0.298 68 I C -0.777 175.352 176.117 0.020 0.000 1.089 68 I CA -1.016 60.318 61.300 0.057 0.000 1.041 68 I CB 2.422 40.487 38.000 0.108 0.000 1.235 68 I HN 0.339 nan 8.210 nan 0.000 0.423 69 L N 7.059 128.287 121.223 0.010 0.000 2.515 69 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 69 L C 0.067 176.947 176.870 0.016 0.000 1.131 69 L CA 0.205 55.040 54.840 -0.009 0.000 0.905 69 L CB -0.084 41.956 42.059 -0.032 0.000 1.246 69 L HN 0.562 nan 8.230 nan 0.000 0.463 70 A N 7.477 130.299 122.820 0.004 0.000 2.366 70 A HA 0.679 4.999 4.320 -0.000 0.000 0.272 70 A C -2.345 175.245 177.584 0.009 0.000 1.135 70 A CA -1.094 50.949 52.037 0.010 0.000 0.804 70 A CB -0.246 18.754 19.000 0.000 0.000 1.064 70 A HN 0.667 nan 8.150 nan 0.000 0.499 71 P HA 0.247 nan 4.420 nan 0.000 0.282 71 P C -0.249 177.055 177.300 0.007 0.000 1.287 71 P CA -0.669 62.440 63.100 0.015 0.000 0.792 71 P CB 0.526 32.239 31.700 0.022 0.000 1.163 72 E N 0.045 120.248 120.200 0.006 0.000 2.383 72 E HA 0.317 4.667 4.350 -0.000 0.000 0.264 72 E C 0.485 177.086 176.600 0.002 0.000 1.050 72 E CA 0.218 56.619 56.400 0.002 0.000 0.896 72 E CB -0.413 29.288 29.700 0.002 0.000 0.982 72 E HN 0.706 nan 8.360 nan 0.000 0.424 73 G N 2.299 111.099 108.800 -0.001 0.000 2.132 73 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 73 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 73 G C -0.267 174.630 174.900 -0.004 0.000 0.989 73 G CA 0.090 45.189 45.100 -0.002 0.000 0.676 73 G HN 0.445 nan 8.290 nan 0.000 0.522 74 V N 0.231 120.142 119.914 -0.004 0.000 2.435 74 V HA 0.870 4.990 4.120 -0.000 0.000 0.290 74 V C 0.847 176.934 176.094 -0.011 0.000 1.030 74 V CA 0.238 62.533 62.300 -0.008 0.000 0.881 74 V CB 1.600 33.419 31.823 -0.007 0.000 0.983 74 V HN 0.888 nan 8.190 nan 0.000 0.445 75 G N 2.538 111.329 108.800 -0.015 0.000 2.658 75 G HA2 0.610 4.570 3.960 -0.000 0.000 0.292 75 G HA3 0.610 4.570 3.960 -0.000 0.000 0.292 75 G C -0.889 173.998 174.900 -0.022 0.000 1.320 75 G CA -0.764 44.327 45.100 -0.016 0.000 0.933 75 G HN 0.515 nan 8.290 nan 0.000 0.476 76 V N 0.668 120.570 119.914 -0.020 0.000 2.788 76 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 76 V C 1.776 177.854 176.094 -0.027 0.000 1.069 76 V CA 2.038 64.323 62.300 -0.025 0.000 1.173 76 V CB 0.569 32.381 31.823 -0.019 0.000 0.925 76 V HN 2.083 nan 8.190 nan 0.000 0.492 77 G N 3.613 112.392 108.800 -0.034 0.000 2.383 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.229 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.229 77 G C -0.041 174.835 174.900 -0.039 0.000 1.089 77 G CA 0.125 45.205 45.100 -0.033 0.000 0.640 77 G HN 0.747 nan 8.290 nan 0.000 0.510 78 D N 1.525 121.902 120.400 -0.037 0.000 2.478 78 D HA 0.432 5.072 4.640 -0.000 0.000 0.234 78 D C 0.524 176.791 176.300 -0.055 0.000 1.154 78 D CA 0.725 54.702 54.000 -0.038 0.000 0.874 78 D CB 0.662 41.443 40.800 -0.032 0.000 1.198 78 D HN 0.593 nan 8.370 nan 0.000 0.455 79 E N 1.473 121.644 120.200 -0.050 0.000 2.166 79 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 79 E C -1.128 175.438 176.600 -0.057 0.000 0.941 79 E CA -0.653 55.708 56.400 -0.064 0.000 0.784 79 E CB 0.680 30.352 29.700 -0.046 0.000 1.115 79 E HN 0.336 nan 8.360 nan 0.000 0.399 80 L N 3.064 124.237 121.223 -0.083 0.000 2.333 80 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 80 L C -0.137 176.729 176.870 -0.006 0.000 1.010 80 L CA -0.894 53.919 54.840 -0.046 0.000 0.818 80 L CB 1.959 43.983 42.059 -0.058 0.000 1.306 80 L HN 0.537 nan 8.230 nan 0.000 0.430 81 Q N 1.243 121.066 119.800 0.039 0.000 2.394 81 Q HA 0.690 5.030 4.340 -0.000 0.000 0.273 81 Q C -1.526 174.530 176.000 0.093 0.000 1.089 81 Q CA -0.820 55.028 55.803 0.074 0.000 0.812 81 Q CB 3.487 32.250 28.738 0.041 0.000 1.353 81 Q HN 0.344 nan 8.270 nan 0.000 0.438 82 V N 1.029 121.011 119.914 0.114 0.000 2.462 82 V HA 0.860 4.980 4.120 -0.000 0.000 0.288 82 V C -0.093 176.015 176.094 0.023 0.000 1.020 82 V CA -0.450 61.889 62.300 0.064 0.000 0.857 82 V CB 1.314 33.192 31.823 0.093 0.000 1.013 82 V HN 0.953 nan 8.190 nan 0.000 0.431 83 G N 2.378 111.176 108.800 -0.003 0.000 2.313 83 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 83 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 83 G C -0.003 174.893 174.900 -0.008 0.000 1.356 83 G CA 0.073 45.169 45.100 -0.008 0.000 0.833 83 G HN 0.315 nan 8.290 nan 0.000 0.552 84 V N 0.290 120.201 119.914 -0.005 0.000 2.407 84 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 84 V C 2.491 178.588 176.094 0.005 0.000 1.055 84 V CA 2.565 64.865 62.300 -0.000 0.000 1.049 84 V CB -0.205 31.619 31.823 0.002 0.000 0.662 84 V HN 0.632 nan 8.190 nan 0.000 0.455 85 S N -0.271 115.432 115.700 0.006 0.000 2.634 85 S HA 0.454 4.924 4.470 -0.000 0.000 0.221 85 S C 0.912 175.518 174.600 0.009 0.000 0.952 85 S CA 0.213 58.418 58.200 0.008 0.000 0.930 85 S CB -0.131 63.074 63.200 0.008 0.000 0.780 85 S HN 0.562 nan 8.310 nan 0.000 0.498 86 A N 1.897 124.723 122.820 0.009 0.000 2.507 86 A HA 0.164 4.484 4.320 -0.000 0.000 0.235 86 A C 0.420 178.009 177.584 0.008 0.000 1.070 86 A CA -0.069 51.975 52.037 0.012 0.000 0.768 86 A CB 0.114 19.120 19.000 0.012 0.000 1.011 86 A HN 0.467 nan 8.150 nan 0.000 0.502 87 E N 0.446 120.651 120.200 0.008 0.000 2.366 87 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 87 E C -0.526 176.077 176.600 0.004 0.000 1.051 87 E CA -0.358 56.044 56.400 0.005 0.000 0.884 87 E CB 0.391 30.093 29.700 0.003 0.000 1.006 87 E HN 0.520 nan 8.360 nan 0.000 0.417 88 I N 3.770 124.341 120.570 0.001 0.000 2.280 88 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 88 I C -0.019 176.099 176.117 0.001 0.000 1.121 88 I CA 0.019 61.319 61.300 0.001 0.000 1.798 88 I CB -0.532 37.466 38.000 -0.003 0.000 1.489 88 I HN 0.318 nan 8.210 nan 0.000 0.805 89 A N 5.503 128.325 122.820 0.003 0.000 2.469 89 A HA 0.786 5.106 4.320 -0.000 0.000 0.299 89 A C -2.714 174.873 177.584 0.006 0.000 1.098 89 A CA -1.799 50.240 52.037 0.003 0.000 0.737 89 A CB 1.149 20.150 19.000 0.000 0.000 1.312 89 A HN 0.131 nan 8.150 nan 0.000 0.414 90 P HA 0.262 nan 4.420 nan 0.000 0.262 90 P C 0.990 178.296 177.300 0.010 0.000 1.182 90 P CA 2.338 65.443 63.100 0.009 0.000 0.761 90 P CB 0.527 32.230 31.700 0.006 0.000 0.795 91 G N 1.634 110.445 108.800 0.018 0.000 2.175 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 91 G C 0.238 175.155 174.900 0.029 0.000 0.982 91 G CA -0.416 44.697 45.100 0.022 0.000 0.641 91 G HN 0.536 nan 8.290 nan 0.000 0.527 92 N N 0.551 119.265 118.700 0.023 0.000 2.456 92 N HA 0.682 5.422 4.740 -0.000 0.000 0.296 92 N C -0.324 175.191 175.510 0.009 0.000 1.102 92 N CA 0.118 53.181 53.050 0.023 0.000 0.924 92 N CB 1.445 39.941 38.487 0.015 0.000 1.186 92 N HN 0.112 nan 8.380 nan 0.000 0.492 93 T N 2.361 116.910 114.554 -0.007 0.000 2.823 93 T HA 0.793 5.143 4.350 -0.000 0.000 0.279 93 T C -0.533 174.116 174.700 -0.086 0.000 0.998 93 T CA -0.596 61.451 62.100 -0.088 0.000 0.994 93 T CB 0.357 69.107 68.868 -0.196 0.000 0.960 93 T HN 0.432 nan 8.240 nan 0.000 0.448 94 L N 0.464 121.628 121.223 -0.098 0.000 2.794 94 L HA 0.684 5.024 4.340 -0.000 0.000 0.261 94 L C -3.091 173.747 176.870 -0.052 0.000 0.989 94 L CA -2.587 52.217 54.840 -0.061 0.000 0.900 94 L CB 1.552 43.599 42.059 -0.019 0.000 1.473 94 L HN 0.275 nan 8.230 nan 0.000 0.414 95 P HA 0.099 nan 4.420 nan 0.000 0.266 95 P C 0.943 178.249 177.300 0.010 0.000 1.195 95 P CA -0.105 62.985 63.100 -0.016 0.000 0.768 95 P CB 1.171 32.865 31.700 -0.010 0.000 0.838 96 L N 2.745 123.970 121.223 0.004 0.000 2.089 96 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 96 L C 2.646 179.542 176.870 0.043 0.000 1.079 96 L CA 2.227 57.077 54.840 0.017 0.000 0.758 96 L CB -1.111 40.928 42.059 -0.034 0.000 0.891 96 L HN 0.424 nan 8.230 nan 0.000 0.433 97 A N -0.381 122.422 122.820 -0.028 0.000 1.948 97 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 97 A C 2.094 179.894 177.584 0.360 0.000 1.177 97 A CA 1.820 53.892 52.037 0.057 0.000 0.636 97 A CB -0.313 18.692 19.000 0.008 0.000 0.815 97 A HN 0.433 nan 8.150 nan 0.000 0.449 98 E N -0.360 119.941 120.200 0.168 0.000 2.442 98 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 98 E C 0.248 176.899 176.600 0.085 0.000 1.030 98 E CA 0.011 56.475 56.400 0.107 0.000 0.869 98 E CB -0.115 29.615 29.700 0.049 0.000 0.857 98 E HN 0.487 nan 8.360 nan 0.000 0.505 99 I N 4.531 125.184 120.570 0.138 0.000 2.441 99 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 99 I C -2.042 174.088 176.117 0.020 0.000 1.049 99 I CA -2.532 58.821 61.300 0.088 0.000 1.381 99 I CB 0.227 38.290 38.000 0.105 0.000 1.409 99 I HN -0.224 nan 8.210 nan 0.000 0.523 100 P HA 0.119 nan 4.420 nan 0.000 0.271 100 P C -0.268 176.990 177.300 -0.071 0.000 1.216 100 P CA -0.341 62.688 63.100 -0.119 0.000 0.776 100 P CB 0.726 32.383 31.700 -0.072 0.000 0.881 101 E N 1.002 121.138 120.200 -0.106 0.000 2.442 101 E HA 0.151 4.501 4.350 -0.000 0.000 0.260 101 E C 1.094 177.691 176.600 -0.005 0.000 1.148 101 E CA 0.358 56.750 56.400 -0.014 0.000 0.976 101 E CB -0.303 29.387 29.700 -0.017 0.000 0.967 101 E HN 0.777 nan 8.360 nan 0.000 0.454 102 G N 0.055 108.863 108.800 0.012 0.000 2.225 102 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.267 102 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.267 102 G C -0.126 174.779 174.900 0.007 0.000 1.024 102 G CA 0.273 45.377 45.100 0.007 0.000 0.784 102 G HN 0.283 nan 8.290 nan 0.000 0.507 103 V N 0.937 120.860 119.914 0.015 0.000 2.409 103 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 103 V C -1.894 174.213 176.094 0.022 0.000 1.020 103 V CA -1.832 60.477 62.300 0.015 0.000 0.848 103 V CB 2.152 33.984 31.823 0.015 0.000 0.990 103 V HN 0.071 nan 8.190 nan 0.000 0.430 104 P HA 0.221 nan 4.420 nan 0.000 0.267 104 P C -0.739 176.578 177.300 0.029 0.000 1.205 104 P CA 0.359 63.472 63.100 0.021 0.000 0.765 104 P CB 0.742 32.452 31.700 0.016 0.000 0.828 105 V N 3.228 123.164 119.914 0.037 0.000 3.102 105 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 105 V C 0.089 176.219 176.094 0.060 0.000 1.135 105 V CA -0.520 61.809 62.300 0.049 0.000 1.022 105 V CB 2.221 34.077 31.823 0.055 0.000 1.056 105 V HN 0.820 nan 8.190 nan 0.000 0.436 106 C N 0.329 119.675 119.300 0.077 0.000 3.241 106 C HA 0.822 5.282 4.460 -0.000 0.000 0.312 106 C C 0.043 175.105 174.990 0.120 0.000 1.350 106 C CA -0.860 58.209 59.018 0.086 0.000 1.415 106 C CB 1.009 28.786 27.740 0.062 0.000 1.770 106 C HN 1.157 nan 8.230 nan 0.000 0.466 107 N N 0.118 118.880 118.700 0.104 0.000 2.708 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.255 107 N C -0.574 175.040 175.510 0.174 0.000 1.046 107 N CA 0.801 53.899 53.050 0.080 0.000 0.715 107 N CB -1.017 37.493 38.487 0.039 0.000 0.895 107 N HN 0.884 nan 8.380 nan 0.000 0.545 108 V N 1.076 121.104 119.914 0.191 0.000 2.530 108 V HA 0.159 4.279 4.120 -0.000 0.000 0.282 108 V C 1.103 177.315 176.094 0.197 0.000 1.048 108 V CA -0.387 62.056 62.300 0.239 0.000 0.997 108 V CB 1.215 33.210 31.823 0.288 0.000 0.987 108 V HN 0.268 nan 8.190 nan 0.000 0.477 109 E N 2.245 122.549 120.200 0.173 0.000 2.383 109 E HA 0.123 4.473 4.350 -0.000 0.000 0.264 109 E C 0.854 177.524 176.600 0.115 0.000 1.050 109 E CA 0.045 56.493 56.400 0.079 0.000 0.896 109 E CB 1.043 30.803 29.700 0.100 0.000 0.982 109 E HN 0.688 nan 8.360 nan 0.000 0.424 110 S N 1.522 117.217 115.700 -0.007 0.000 2.404 110 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 110 S C 0.721 175.382 174.600 0.102 0.000 1.040 110 S CA 0.338 58.610 58.200 0.121 0.000 0.957 110 S CB 0.348 63.499 63.200 -0.081 0.000 0.826 110 S HN 0.346 nan 8.310 nan 0.000 0.491 111 S N 2.293 118.015 115.700 0.037 0.000 2.647 111 S HA 0.519 4.989 4.470 -0.000 0.000 0.300 111 S C -3.003 171.611 174.600 0.025 0.000 1.129 111 S CA -1.831 56.388 58.200 0.031 0.000 1.029 111 S CB 1.542 64.750 63.200 0.014 0.000 1.007 111 S HN 0.211 nan 8.310 nan 0.000 0.484 112 P HA 0.031 nan 4.420 nan 0.000 0.252 112 P C 0.852 178.164 177.300 0.019 0.000 1.136 112 P CA 1.659 64.773 63.100 0.024 0.000 0.778 112 P CB -0.320 31.388 31.700 0.014 0.000 0.722 113 G N 3.858 112.676 108.800 0.030 0.000 2.176 113 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 113 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 113 G C 0.574 175.484 174.900 0.016 0.000 0.986 113 G CA 0.356 45.471 45.100 0.024 0.000 0.643 113 G HN 0.570 nan 8.290 nan 0.000 0.522 114 D N -0.037 120.368 120.400 0.008 0.000 2.348 114 D HA 0.358 4.998 4.640 -0.000 0.000 0.216 114 D C 1.986 178.261 176.300 -0.041 0.000 0.970 114 D CA 1.504 55.490 54.000 -0.023 0.000 0.889 114 D CB -0.477 40.296 40.800 -0.045 0.000 0.912 114 D HN 1.667 nan 8.370 nan 0.000 0.524 115 G N -1.254 107.540 108.800 -0.011 0.000 2.194 115 G HA2 0.095 4.055 3.960 -0.000 0.000 0.236 115 G HA3 0.095 4.055 3.960 -0.000 0.000 0.236 115 G C 0.710 175.447 174.900 -0.272 0.000 0.987 115 G CA 0.027 45.074 45.100 -0.087 0.000 0.635 115 G HN 1.406 nan 8.290 nan 0.000 0.520 116 G N -1.024 107.680 108.800 -0.160 0.000 3.226 116 G HA2 0.419 4.379 3.960 -0.000 0.000 0.685 116 G HA3 0.419 4.379 3.960 -0.000 0.000 0.685 116 G C -0.033 174.734 174.900 -0.221 0.000 1.207 116 G CA 0.526 45.510 45.100 -0.193 0.000 0.877 116 G HN 0.730 nan 8.290 nan 0.000 0.585 117 K N 0.718 120.943 120.400 -0.292 0.000 2.556 117 K HA 0.247 4.567 4.320 -0.000 0.000 0.201 117 K C 0.706 177.039 176.600 -0.445 0.000 1.423 117 K CA 0.508 56.513 56.287 -0.471 0.000 1.010 117 K CB 0.441 32.454 32.500 -0.811 0.000 1.409 117 K HN 0.445 nan 8.250 nan 0.000 0.538 118 F N 1.706 121.654 119.950 -0.004 0.000 2.377 118 F HA 0.482 5.009 4.527 -0.000 0.000 0.328 118 F C 0.727 176.529 175.800 0.002 0.000 1.094 118 F CA -0.806 57.194 58.000 0.001 0.000 1.093 118 F CB 0.922 39.927 39.000 0.009 0.000 1.214 118 F HN 0.093 nan 8.300 nan 0.000 0.518 119 A N 2.341 125.289 122.820 0.213 0.000 2.018 119 A HA -0.215 4.105 4.320 -0.000 0.000 0.263 119 A C 0.798 178.420 177.584 0.064 0.000 1.361 119 A CA 0.632 52.737 52.037 0.113 0.000 0.737 119 A CB -1.135 17.928 19.000 0.105 0.000 1.189 119 A HN 0.883 nan 8.150 nan 0.000 0.304 120 R N -0.141 120.378 120.500 0.032 0.000 2.517 120 R HA 0.417 4.757 4.340 -0.000 0.000 0.265 120 R C 0.878 177.169 176.300 -0.014 0.000 0.921 120 R CA 0.489 56.586 56.100 -0.004 0.000 1.054 120 R CB 0.395 30.672 30.300 -0.038 0.000 1.340 120 R HN 1.142 nan 8.270 nan 0.000 0.551 121 A N 1.605 124.424 122.820 -0.002 0.000 2.313 121 A HA 0.357 4.677 4.320 -0.000 0.000 0.261 121 A C 0.289 177.868 177.584 -0.007 0.000 1.090 121 A CA -0.206 51.825 52.037 -0.009 0.000 0.807 121 A CB 0.451 19.453 19.000 0.003 0.000 1.055 121 A HN 0.159 nan 8.150 nan 0.000 0.492 122 S N 0.084 115.776 115.700 -0.014 0.000 2.642 122 S HA 0.283 4.753 4.470 -0.000 0.000 0.308 122 S C 1.474 176.071 174.600 -0.004 0.000 1.255 122 S CA 1.182 59.374 58.200 -0.012 0.000 1.057 122 S CB -0.205 62.986 63.200 -0.015 0.000 0.785 122 S HN 2.209 nan 8.310 nan 0.000 0.500 123 G N 1.639 110.437 108.800 -0.003 0.000 2.337 123 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.290 123 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.290 123 G C 0.285 175.189 174.900 0.006 0.000 1.003 123 G CA 0.653 45.753 45.100 0.000 0.000 0.825 123 G HN 1.319 nan 8.290 nan 0.000 0.509 124 V N -2.656 117.264 119.914 0.010 0.000 3.211 124 V HA 0.992 5.112 4.120 -0.000 0.000 0.319 124 V C -0.227 175.880 176.094 0.022 0.000 1.096 124 V CA -0.589 61.721 62.300 0.017 0.000 1.029 124 V CB 2.085 33.922 31.823 0.022 0.000 1.137 124 V HN 1.396 nan 8.190 nan 0.000 0.453 125 N N -0.308 118.407 118.700 0.025 0.000 3.049 125 N HA 0.670 5.410 4.740 -0.000 0.000 0.244 125 N C -1.041 174.485 175.510 0.027 0.000 1.203 125 N CA -0.059 53.008 53.050 0.030 0.000 0.945 125 N CB 1.334 39.835 38.487 0.024 0.000 1.616 125 N HN 1.258 nan 8.380 nan 0.000 0.505 126 A N 0.410 123.250 122.820 0.034 0.000 2.282 126 A HA 0.707 5.027 4.320 -0.000 0.000 0.319 126 A C -0.641 176.953 177.584 0.017 0.000 1.121 126 A CA -0.389 51.660 52.037 0.020 0.000 0.836 126 A CB 1.209 20.226 19.000 0.029 0.000 1.146 126 A HN 0.710 nan 8.150 nan 0.000 0.494 127 Q N 0.832 120.636 119.800 0.006 0.000 2.357 127 Q HA 0.490 4.830 4.340 -0.000 0.000 0.266 127 Q C -1.310 174.697 176.000 0.013 0.000 1.021 127 Q CA -0.462 55.347 55.803 0.010 0.000 0.784 127 Q CB 1.190 29.930 28.738 0.005 0.000 1.243 127 Q HN 0.687 nan 8.270 nan 0.000 0.465 128 L N 5.465 126.705 121.223 0.027 0.000 2.500 128 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 128 L C -0.684 176.212 176.870 0.043 0.000 1.149 128 L CA 0.864 55.730 54.840 0.043 0.000 0.897 128 L CB 0.047 42.148 42.059 0.071 0.000 1.178 128 L HN 0.985 nan 8.230 nan 0.000 0.473 129 L N 2.771 124.017 121.223 0.038 0.000 2.379 129 L HA 0.254 4.594 4.340 -0.000 0.000 0.190 129 L C 0.605 177.508 176.870 0.055 0.000 1.111 129 L CA 0.231 55.091 54.840 0.034 0.000 0.820 129 L CB -0.139 41.928 42.059 0.014 0.000 1.046 129 L HN 0.539 nan 8.230 nan 0.000 0.485 130 T N -1.259 113.330 114.554 0.057 0.000 2.888 130 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 130 T C -1.013 173.757 174.700 0.117 0.000 1.017 130 T CA -0.370 61.776 62.100 0.076 0.000 1.022 130 T CB 2.054 70.944 68.868 0.037 0.000 1.013 130 T HN 0.022 nan 8.240 nan 0.000 0.465 131 H N 0.669 119.737 119.070 -0.003 0.000 2.748 131 H HA 0.779 5.335 4.556 -0.000 0.000 0.315 131 H C -0.235 175.092 175.328 -0.001 0.000 1.429 131 H CA -0.187 55.860 56.048 -0.002 0.000 1.444 131 H CB 1.343 31.104 29.762 -0.001 0.000 1.827 131 H HN 0.655 nan 8.280 nan 0.000 0.754 132 D N -1.473 118.947 120.400 0.035 0.000 2.995 132 D HA 0.015 4.655 4.640 -0.000 0.000 0.303 132 D C -0.122 176.173 176.300 -0.009 0.000 1.226 132 D CA -0.443 53.568 54.000 0.018 0.000 0.727 132 D CB 0.622 41.416 40.800 -0.010 0.000 1.263 132 D HN 0.585 nan 8.370 nan 0.000 0.442 133 R N -0.061 120.439 120.500 0.000 0.000 2.290 133 R HA 0.259 4.599 4.340 -0.000 0.000 0.197 133 R C 1.124 177.413 176.300 -0.017 0.000 0.913 133 R CA 0.400 56.498 56.100 -0.003 0.000 1.040 133 R CB 0.364 30.669 30.300 0.008 0.000 0.992 133 R HN 0.253 nan 8.270 nan 0.000 0.500 134 N N -0.588 118.099 118.700 -0.022 0.000 2.297 134 N HA 0.051 4.791 4.740 -0.000 0.000 0.208 134 N C -0.539 174.951 175.510 -0.032 0.000 1.176 134 N CA 0.294 53.331 53.050 -0.022 0.000 0.882 134 N CB 1.851 40.331 38.487 -0.012 0.000 1.134 134 N HN -0.091 nan 8.380 nan 0.000 0.489 135 V N 0.774 120.662 119.914 -0.044 0.000 2.711 135 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 135 V C -1.615 174.432 176.094 -0.078 0.000 1.097 135 V CA -0.782 61.488 62.300 -0.050 0.000 0.906 135 V CB 1.594 33.398 31.823 -0.030 0.000 1.015 135 V HN 0.157 nan 8.190 nan 0.000 0.427 136 A N 6.106 128.868 122.820 -0.096 0.000 2.276 136 A HA 0.801 5.121 4.320 -0.000 0.000 0.316 136 A C -0.691 176.855 177.584 -0.062 0.000 1.229 136 A CA -0.465 51.498 52.037 -0.123 0.000 0.851 136 A CB 1.351 20.252 19.000 -0.166 0.000 1.165 136 A HN 1.095 nan 8.150 nan 0.000 0.513 137 V N 3.957 123.848 119.914 -0.039 0.000 2.370 137 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 137 V C -0.086 175.995 176.094 -0.022 0.000 1.029 137 V CA -0.307 61.976 62.300 -0.028 0.000 0.870 137 V CB 1.081 32.894 31.823 -0.016 0.000 0.984 137 V HN 0.633 nan 8.190 nan 0.000 0.451 138 V N 4.837 124.725 119.914 -0.042 0.000 2.628 138 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 138 V C -0.005 176.051 176.094 -0.063 0.000 1.045 138 V CA -1.007 61.267 62.300 -0.043 0.000 0.905 138 V CB 2.143 33.936 31.823 -0.050 0.000 0.997 138 V HN 0.824 nan 8.190 nan 0.000 0.436 139 K N 4.691 125.064 120.400 -0.045 0.000 2.292 139 K HA 0.523 4.843 4.320 -0.000 0.000 0.270 139 K C -0.649 175.918 176.600 -0.056 0.000 1.062 139 K CA -0.464 55.794 56.287 -0.049 0.000 0.916 139 K CB 0.541 33.025 32.500 -0.027 0.000 1.166 139 K HN 0.580 nan 8.250 nan 0.000 0.458 140 L N 5.510 126.677 121.223 -0.093 0.000 2.476 140 L HA 0.134 4.474 4.340 -0.000 0.000 0.264 140 L C -1.048 175.799 176.870 -0.040 0.000 1.224 140 L CA -1.638 53.148 54.840 -0.090 0.000 0.821 140 L CB 0.293 42.248 42.059 -0.174 0.000 1.101 140 L HN 0.557 nan 8.230 nan 0.000 0.488 141 P HA -0.186 nan 4.420 nan 0.000 0.218 141 P C 1.261 178.561 177.300 0.000 0.000 1.146 141 P CA 1.461 64.563 63.100 0.004 0.000 0.813 141 P CB 0.018 31.731 31.700 0.022 0.000 0.778 142 S N -1.915 113.782 115.700 -0.006 0.000 2.561 142 S HA 0.233 4.703 4.470 -0.000 0.000 0.225 142 S C 1.657 176.251 174.600 -0.010 0.000 0.977 142 S CA 0.675 58.873 58.200 -0.003 0.000 0.926 142 S CB -1.091 62.108 63.200 -0.002 0.000 0.769 142 S HN 0.326 nan 8.310 nan 0.000 0.533 143 G N 0.939 109.728 108.800 -0.019 0.000 2.176 143 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 143 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 143 G C -0.198 174.684 174.900 -0.030 0.000 0.986 143 G CA 0.123 45.212 45.100 -0.019 0.000 0.643 143 G HN 0.805 nan 8.290 nan 0.000 0.522 144 E N 1.072 121.245 120.200 -0.044 0.000 2.289 144 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 144 E C 0.728 177.283 176.600 -0.074 0.000 1.032 144 E CA -0.864 55.503 56.400 -0.056 0.000 0.854 144 E CB 0.237 29.897 29.700 -0.066 0.000 1.046 144 E HN 0.107 nan 8.360 nan 0.000 0.409 145 M N 4.155 123.719 119.600 -0.060 0.000 2.220 145 M HA 0.174 4.654 4.480 -0.000 0.000 0.343 145 M C -0.368 175.883 176.300 -0.081 0.000 1.470 145 M CA -0.098 55.165 55.300 -0.061 0.000 1.161 145 M CB 0.054 32.631 32.600 -0.039 0.000 1.737 145 M HN 0.327 nan 8.290 nan 0.000 0.464 146 K N 3.461 123.793 120.400 -0.113 0.000 2.235 146 K HA 0.404 4.724 4.320 -0.000 0.000 0.266 146 K C -0.696 175.847 176.600 -0.095 0.000 0.980 146 K CA -0.310 55.894 56.287 -0.140 0.000 0.849 146 K CB 1.080 33.417 32.500 -0.272 0.000 1.098 146 K HN 0.466 nan 8.250 nan 0.000 0.445 147 R N 4.303 124.764 120.500 -0.065 0.000 2.216 147 R HA 0.396 4.736 4.340 -0.000 0.000 0.332 147 R C -0.518 175.764 176.300 -0.030 0.000 1.056 147 R CA -0.298 55.777 56.100 -0.042 0.000 0.901 147 R CB 0.441 30.724 30.300 -0.028 0.000 1.039 147 R HN 0.475 nan 8.270 nan 0.000 0.456 148 L N 1.069 122.276 121.223 -0.027 0.000 2.323 148 L HA 0.334 4.674 4.340 -0.000 0.000 0.265 148 L C -0.093 176.769 176.870 -0.014 0.000 1.012 148 L CA -1.113 53.726 54.840 -0.002 0.000 0.820 148 L CB 1.935 44.004 42.059 0.017 0.000 1.334 148 L HN 0.522 nan 8.230 nan 0.000 0.427 149 D N 3.088 123.489 120.400 0.002 0.000 2.417 149 D HA 0.049 4.689 4.640 -0.000 0.000 0.250 149 D C -1.639 174.642 176.300 -0.031 0.000 1.166 149 D CA -1.348 52.645 54.000 -0.012 0.000 0.881 149 D CB 1.702 42.504 40.800 0.003 0.000 1.164 149 D HN 0.250 nan 8.370 nan 0.000 0.467 150 P HA -0.177 nan 4.420 nan 0.000 0.222 150 P C 0.911 178.176 177.300 -0.058 0.000 1.142 150 P CA 0.825 63.862 63.100 -0.104 0.000 0.788 150 P CB 0.464 32.080 31.700 -0.141 0.000 0.767 151 Q N -0.924 118.858 119.800 -0.030 0.000 2.444 151 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 151 Q C 0.213 176.211 176.000 -0.002 0.000 0.948 151 Q CA 0.017 55.812 55.803 -0.014 0.000 0.946 151 Q CB -1.165 27.568 28.738 -0.008 0.000 1.027 151 Q HN 0.175 nan 8.270 nan 0.000 0.513 152 C N 2.087 121.390 119.300 0.006 0.000 2.627 152 C HA 0.248 4.708 4.460 -0.000 0.000 0.404 152 C C 0.581 175.586 174.990 0.025 0.000 1.340 152 C CA -0.508 58.530 59.018 0.033 0.000 1.758 152 C CB -0.594 27.182 27.740 0.061 0.000 2.501 152 C HN 0.372 nan 8.230 nan 0.000 0.588 153 R N 2.186 122.698 120.500 0.021 0.000 2.615 153 R HA 0.664 5.004 4.340 -0.000 0.000 0.270 153 R C 0.003 176.290 176.300 -0.021 0.000 1.081 153 R CA -0.091 55.978 56.100 -0.051 0.000 1.154 153 R CB 0.717 30.928 30.300 -0.149 0.000 1.063 153 R HN 0.852 nan 8.270 nan 0.000 0.519 154 A N 0.626 123.385 122.820 -0.101 0.000 2.599 154 A HA 0.520 4.840 4.320 -0.000 0.000 0.290 154 A C -1.172 176.389 177.584 -0.038 0.000 1.101 154 A CA -0.706 51.341 52.037 0.017 0.000 0.674 154 A CB 2.003 21.047 19.000 0.074 0.000 1.277 154 A HN 0.526 nan 8.150 nan 0.000 0.419 155 T N 1.372 115.970 114.554 0.074 0.000 2.797 155 T HA 0.532 4.882 4.350 -0.000 0.000 0.279 155 T C 0.013 174.744 174.700 0.052 0.000 0.991 155 T CA -0.064 62.074 62.100 0.064 0.000 0.979 155 T CB 0.536 69.483 68.868 0.130 0.000 0.943 155 T HN 0.442 nan 8.240 nan 0.000 0.444 156 I N 3.114 123.704 120.570 0.033 0.000 2.588 156 I HA 0.466 4.636 4.170 -0.000 0.000 0.283 156 I C 1.193 177.327 176.117 0.029 0.000 1.119 156 I CA 0.774 62.091 61.300 0.029 0.000 1.419 156 I CB 0.170 38.181 38.000 0.019 0.000 1.394 156 I HN 0.948 nan 8.210 nan 0.000 0.562 157 G N 4.403 113.219 108.800 0.026 0.000 2.498 157 G HA2 0.024 3.984 3.960 -0.000 0.000 0.651 157 G HA3 0.024 3.984 3.960 -0.000 0.000 0.651 157 G C -0.846 174.069 174.900 0.026 0.000 1.284 157 G CA -0.502 44.611 45.100 0.022 0.000 0.950 157 G HN 0.887 nan 8.290 nan 0.000 0.511 158 V N -2.083 117.843 119.914 0.020 0.000 2.850 158 V HA 0.864 4.984 4.120 -0.000 0.000 0.315 158 V C 1.024 177.129 176.094 0.017 0.000 1.064 158 V CA -0.806 61.506 62.300 0.020 0.000 0.979 158 V CB 1.529 33.361 31.823 0.014 0.000 1.039 158 V HN 1.447 nan 8.190 nan 0.000 0.452 159 V N 2.722 122.646 119.914 0.016 0.000 2.740 159 V HA 0.458 4.578 4.120 -0.000 0.000 0.303 159 V C 1.208 177.303 176.094 0.002 0.000 1.054 159 V CA 0.595 62.900 62.300 0.009 0.000 1.106 159 V CB 0.534 32.360 31.823 0.006 0.000 0.957 159 V HN 1.380 nan 8.190 nan 0.000 0.486 160 A N 3.629 126.448 122.820 -0.002 0.000 2.366 160 A HA 0.549 4.869 4.320 -0.000 0.000 0.250 160 A C 1.508 179.087 177.584 -0.008 0.000 1.099 160 A CA 0.384 52.419 52.037 -0.004 0.000 0.794 160 A CB -0.339 18.658 19.000 -0.005 0.000 1.056 160 A HN 2.271 nan 8.150 nan 0.000 0.499 161 G N -0.732 108.065 108.800 -0.006 0.000 2.143 161 G HA2 0.068 4.028 3.960 -0.000 0.000 0.249 161 G HA3 0.068 4.028 3.960 -0.000 0.000 0.249 161 G C 0.915 175.808 174.900 -0.011 0.000 0.981 161 G CA 0.553 45.649 45.100 -0.008 0.000 0.665 161 G HN 2.011 nan 8.290 nan 0.000 0.528 162 G N -1.251 107.544 108.800 -0.009 0.000 2.562 162 G HA2 0.487 4.447 3.960 -0.000 0.000 0.233 162 G HA3 0.487 4.447 3.960 -0.000 0.000 0.233 162 G C 1.561 176.452 174.900 -0.014 0.000 1.266 162 G CA 1.563 46.657 45.100 -0.009 0.000 0.852 162 G HN 1.921 nan 8.290 nan 0.000 0.581 163 G N 0.768 109.559 108.800 -0.017 0.000 2.199 163 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 163 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 163 G C 1.447 176.324 174.900 -0.038 0.000 0.982 163 G CA 1.028 46.114 45.100 -0.024 0.000 0.632 163 G HN 0.919 nan 8.290 nan 0.000 0.529 164 R N 0.104 120.580 120.500 -0.040 0.000 2.133 164 R HA -0.124 4.216 4.340 -0.000 0.000 0.247 164 R C 2.314 178.556 176.300 -0.097 0.000 1.151 164 R CA 2.323 58.385 56.100 -0.063 0.000 0.971 164 R CB -0.530 29.742 30.300 -0.047 0.000 0.866 164 R HN 0.379 nan 8.270 nan 0.000 0.447 165 T N 0.599 115.113 114.554 -0.067 0.000 3.055 165 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 165 T C 0.718 175.378 174.700 -0.066 0.000 1.111 165 T CA 0.840 62.900 62.100 -0.067 0.000 1.118 165 T CB -0.067 68.790 68.868 -0.019 0.000 0.909 165 T HN 0.332 nan 8.240 nan 0.000 0.501 166 D N 0.984 121.349 120.400 -0.057 0.000 2.310 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.212 166 D C 0.951 177.216 176.300 -0.058 0.000 0.965 166 D CA 0.794 54.767 54.000 -0.044 0.000 0.879 166 D CB 0.244 41.025 40.800 -0.032 0.000 0.921 166 D HN 0.368 nan 8.370 nan 0.000 0.510 167 K N 1.850 122.192 120.400 -0.097 0.000 2.206 167 K HA 0.264 4.584 4.320 -0.000 0.000 0.264 167 K C -2.498 174.006 176.600 -0.160 0.000 0.967 167 K CA -1.634 54.589 56.287 -0.107 0.000 0.844 167 K CB 1.945 34.376 32.500 -0.114 0.000 1.099 167 K HN -0.185 nan 8.250 nan 0.000 0.441 168 P HA 0.067 nan 4.420 nan 0.000 0.275 168 P C 0.105 177.370 177.300 -0.058 0.000 1.228 168 P CA -0.219 62.855 63.100 -0.044 0.000 0.786 168 P CB 0.497 32.217 31.700 0.033 0.000 0.927 169 F N 1.011 120.970 119.950 0.015 0.000 2.269 169 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 169 F C 2.230 178.046 175.800 0.026 0.000 1.082 169 F CA 1.125 59.134 58.000 0.014 0.000 1.360 169 F CB -0.490 38.512 39.000 0.003 0.000 1.041 169 F HN 0.076 nan 8.300 nan 0.000 0.512 170 V N -2.282 117.756 119.914 0.205 0.000 0.489 170 V HA -0.450 3.670 4.120 -0.000 0.000 0.092 170 V C 0.536 176.709 176.094 0.132 0.000 2.367 170 V CA 2.096 64.475 62.300 0.131 0.000 3.630 170 V CB -1.257 30.619 31.823 0.088 0.000 0.914 170 V HN 0.313 nan 8.190 nan 0.000 0.957 171 K N -0.888 119.603 120.400 0.153 0.000 2.267 171 K HA 0.802 5.122 4.320 -0.000 0.000 0.246 171 K C 0.893 177.572 176.600 0.132 0.000 0.954 171 K CA 0.045 56.408 56.287 0.127 0.000 0.824 171 K CB 1.907 34.473 32.500 0.109 0.000 1.167 171 K HN 0.253 nan 8.250 nan 0.000 0.431 172 A N 1.722 124.621 122.820 0.132 0.000 1.933 172 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 172 A C 1.990 179.657 177.584 0.139 0.000 1.175 172 A CA 2.091 54.249 52.037 0.201 0.000 0.628 172 A CB -1.085 18.059 19.000 0.241 0.000 0.814 172 A HN 0.943 nan 8.150 nan 0.000 0.444 173 G N -0.036 108.815 108.800 0.086 0.000 2.450 173 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 173 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 173 G C 1.367 176.284 174.900 0.029 0.000 1.130 173 G CA 1.179 46.280 45.100 0.002 0.000 0.760 173 G HN 0.543 nan 8.290 nan 0.000 0.557 174 N N 0.397 119.178 118.700 0.135 0.000 2.171 174 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 174 N C 2.119 177.681 175.510 0.087 0.000 1.021 174 N CA 0.542 53.739 53.050 0.245 0.000 0.854 174 N CB -0.234 38.441 38.487 0.313 0.000 0.994 174 N HN 0.093 nan 8.380 nan 0.000 0.426 175 K N 0.801 121.062 120.400 -0.232 0.000 2.032 175 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 175 K C 1.913 178.001 176.600 -0.854 0.000 1.048 175 K CA 1.137 56.923 56.287 -0.835 0.000 0.927 175 K CB -0.677 31.185 32.500 -1.064 0.000 0.712 175 K HN 0.369 nan 8.250 nan 0.000 0.441 176 H N 0.391 118.936 119.070 -0.876 0.000 2.265 176 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 176 H C 2.060 177.141 175.328 -0.412 0.000 1.089 176 H CA 2.437 58.087 56.048 -0.663 0.000 1.244 176 H CB -0.086 29.465 29.762 -0.352 0.000 1.355 176 H HN 0.333 nan 8.280 nan 0.000 0.485 177 H N 0.107 119.132 119.070 -0.074 0.000 2.387 177 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 177 H C 2.379 177.640 175.328 -0.111 0.000 1.090 177 H CA 1.547 57.561 56.048 -0.056 0.000 1.332 177 H CB -0.239 29.559 29.762 0.060 0.000 1.386 177 H HN 0.453 nan 8.280 nan 0.000 0.516 178 K N 0.237 120.634 120.400 -0.005 0.000 2.025 178 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 178 K C 2.105 178.640 176.600 -0.109 0.000 1.049 178 K CA 1.049 57.333 56.287 -0.005 0.000 0.933 178 K CB 0.043 32.581 32.500 0.063 0.000 0.714 178 K HN -0.028 nan 8.250 nan 0.000 0.438 179 M N 1.569 120.996 119.600 -0.289 0.000 2.202 179 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 179 M C 1.798 177.999 176.300 -0.165 0.000 1.063 179 M CA 1.560 56.697 55.300 -0.273 0.000 1.097 179 M CB -0.198 32.126 32.600 -0.460 0.000 1.382 179 M HN 0.028 nan 8.290 nan 0.000 0.413 180 K N -0.831 119.445 120.400 -0.208 0.000 2.442 180 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 180 K C 0.972 177.545 176.600 -0.045 0.000 1.042 180 K CA 0.997 57.201 56.287 -0.138 0.000 0.958 180 K CB 0.013 32.412 32.500 -0.168 0.000 0.766 180 K HN 0.328 nan 8.250 nan 0.000 0.474 181 A N 0.578 123.396 122.820 -0.004 0.000 2.460 181 A HA 0.198 4.518 4.320 -0.000 0.000 0.258 181 A C -0.143 177.525 177.584 0.140 0.000 1.300 181 A CA -0.322 51.763 52.037 0.080 0.000 0.913 181 A CB 0.216 19.288 19.000 0.120 0.000 1.031 181 A HN -0.008 nan 8.150 nan 0.000 0.512 182 R N -1.583 118.959 120.500 0.071 0.000 2.867 182 R HA 0.473 4.813 4.340 -0.000 0.000 0.268 182 R C -0.003 176.338 176.300 0.067 0.000 1.014 182 R CA -0.311 55.852 56.100 0.104 0.000 0.946 182 R CB 1.118 31.454 30.300 0.062 0.000 1.208 182 R HN 0.131 nan 8.270 nan 0.000 0.477 183 G N 0.892 109.748 108.800 0.093 0.000 3.209 183 G HA2 0.328 4.288 3.960 -0.000 0.000 0.274 183 G HA3 0.328 4.288 3.960 -0.000 0.000 0.274 183 G C -0.694 174.269 174.900 0.106 0.000 0.850 183 G CA 0.178 45.329 45.100 0.086 0.000 1.907 183 G HN 0.302 nan 8.290 nan 0.000 0.591 184 T N 0.307 114.914 114.554 0.088 0.000 2.993 184 T HA 0.346 4.696 4.350 -0.000 0.000 0.312 184 T C -0.641 174.118 174.700 0.100 0.000 1.115 184 T CA -0.843 61.328 62.100 0.119 0.000 1.027 184 T CB 2.356 71.284 68.868 0.100 0.000 1.116 184 T HN 0.337 nan 8.240 nan 0.000 0.464 185 K N 1.987 122.464 120.400 0.128 0.000 2.276 185 K HA 0.558 4.878 4.320 -0.000 0.000 0.285 185 K C -1.538 175.157 176.600 0.159 0.000 1.062 185 K CA -0.560 55.748 56.287 0.036 0.000 0.918 185 K CB 0.593 33.063 32.500 -0.050 0.000 1.055 185 K HN 0.680 nan 8.250 nan 0.000 0.477 186 W N 6.672 127.933 121.300 -0.066 0.000 3.167 186 W HA 0.484 5.144 4.660 -0.000 0.000 0.324 186 W C -2.292 174.198 176.519 -0.048 0.000 1.230 186 W CA -1.560 55.754 57.345 -0.052 0.000 1.184 186 W CB 1.096 30.514 29.460 -0.071 0.000 1.414 186 W HN 0.618 nan 8.180 nan 0.000 0.551 187 P HA 0.279 nan 4.420 nan 0.000 0.286 187 P C -1.191 175.721 177.300 -0.647 0.000 1.293 187 P CA -0.121 62.008 63.100 -1.618 0.000 0.770 187 P CB 0.762 31.567 31.700 -1.493 0.000 1.206 188 N N -0.497 117.909 118.700 -0.489 0.000 2.417 188 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 188 N C -0.783 174.630 175.510 -0.162 0.000 0.987 188 N CA -0.434 52.493 53.050 -0.206 0.000 0.912 188 N CB 1.758 40.195 38.487 -0.084 0.000 1.177 188 N HN 0.086 nan 8.380 nan 0.000 0.490 189 V N 2.964 122.803 119.914 -0.125 0.000 2.407 189 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 189 V C 0.831 176.868 176.094 -0.095 0.000 1.037 189 V CA -0.695 61.542 62.300 -0.106 0.000 0.900 189 V CB 0.724 32.491 31.823 -0.093 0.000 0.983 189 V HN 0.474 nan 8.190 nan 0.000 0.459 190 R N 3.019 123.470 120.500 -0.082 0.000 2.623 190 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 190 R C 1.607 177.822 176.300 -0.141 0.000 1.043 190 R CA 0.639 56.691 56.100 -0.080 0.000 1.083 190 R CB 0.327 30.605 30.300 -0.037 0.000 0.974 190 R HN 0.917 nan 8.270 nan 0.000 0.436 191 G N 1.247 109.898 108.800 -0.249 0.000 2.440 191 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 191 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 191 G C 1.148 175.971 174.900 -0.128 0.000 1.154 191 G CA 0.561 45.323 45.100 -0.563 0.000 0.767 191 G HN 0.405 nan 8.290 nan 0.000 0.552 192 V N 1.214 121.152 119.914 0.040 0.000 2.828 192 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 192 V C 2.914 179.010 176.094 0.003 0.000 1.101 192 V CA 1.653 63.982 62.300 0.050 0.000 1.123 192 V CB -0.372 31.456 31.823 0.010 0.000 0.704 192 V HN 0.481 nan 8.190 nan 0.000 0.493 193 A N -1.359 121.448 122.820 -0.021 0.000 2.275 193 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 193 A C 1.061 178.633 177.584 -0.020 0.000 1.201 193 A CA 0.125 52.149 52.037 -0.022 0.000 0.843 193 A CB -0.146 18.834 19.000 -0.033 0.000 0.873 193 A HN 0.488 nan 8.150 nan 0.000 0.492 194 M N -0.148 119.441 119.600 -0.017 0.000 2.513 194 M HA 0.294 4.774 4.480 -0.000 0.000 0.291 194 M C -0.324 175.987 176.300 0.019 0.000 1.190 194 M CA -0.849 54.450 55.300 -0.002 0.000 0.960 194 M CB 0.356 32.956 32.600 -0.000 0.000 1.517 194 M HN 0.054 nan 8.290 nan 0.000 0.499 195 N N 0.342 119.055 118.700 0.021 0.000 2.503 195 N HA 0.207 4.947 4.740 -0.000 0.000 0.267 195 N C 0.570 176.102 175.510 0.037 0.000 1.214 195 N CA 0.068 53.132 53.050 0.022 0.000 0.959 195 N CB 1.182 39.678 38.487 0.015 0.000 1.142 195 N HN 0.778 nan 8.380 nan 0.000 0.455 196 A N 1.441 124.279 122.820 0.030 0.000 1.948 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 196 A C 2.079 179.680 177.584 0.029 0.000 1.177 196 A CA 1.631 53.688 52.037 0.034 0.000 0.636 196 A CB -0.746 18.266 19.000 0.020 0.000 0.815 196 A HN 0.507 nan 8.150 nan 0.000 0.449 197 V N 0.122 120.048 119.914 0.020 0.000 2.720 197 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 197 V C 1.281 177.385 176.094 0.017 0.000 1.082 197 V CA 2.590 64.897 62.300 0.012 0.000 1.101 197 V CB -0.535 31.293 31.823 0.009 0.000 0.693 197 V HN 0.565 nan 8.190 nan 0.000 0.479 198 D N -1.778 118.644 120.400 0.037 0.000 2.360 198 D HA 0.190 4.830 4.640 -0.000 0.000 0.210 198 D C 0.332 176.695 176.300 0.105 0.000 1.047 198 D CA 0.407 54.439 54.000 0.052 0.000 0.854 198 D CB 0.375 41.205 40.800 0.050 0.000 0.936 198 D HN 0.709 nan 8.370 nan 0.000 0.514 199 H N -2.029 117.020 119.070 -0.035 0.000 3.060 199 H HA 0.173 4.729 4.556 -0.000 0.000 0.330 199 H C -2.251 173.038 175.328 -0.064 0.000 1.305 199 H CA -0.847 55.158 56.048 -0.072 0.000 1.209 199 H CB 1.835 31.555 29.762 -0.069 0.000 1.913 199 H HN -0.341 nan 8.280 nan 0.000 0.534 200 P HA -0.086 nan 4.420 nan 0.000 0.219 200 P C 0.590 178.028 177.300 0.229 0.000 1.146 200 P CA 1.447 64.437 63.100 -0.184 0.000 0.808 200 P CB 0.129 31.571 31.700 -0.429 0.000 0.779 201 F N -1.730 118.389 119.950 0.282 0.000 2.776 201 F HA 0.219 4.746 4.527 -0.000 0.000 0.300 201 F C 1.790 177.624 175.800 0.056 0.000 1.116 201 F CA -0.826 57.273 58.000 0.164 0.000 1.375 201 F CB -0.076 39.037 39.000 0.188 0.000 1.109 201 F HN -0.116 nan 8.300 nan 0.000 0.585 202 G N 0.548 109.502 108.800 0.257 0.000 2.684 202 G HA2 0.400 4.360 3.960 -0.000 0.000 0.255 202 G HA3 0.400 4.360 3.960 -0.000 0.000 0.255 202 G C 0.344 175.269 174.900 0.043 0.000 1.219 202 G CA 0.389 45.557 45.100 0.113 0.000 0.901 202 G HN 0.481 nan 8.290 nan 0.000 0.548 203 G N -1.869 106.939 108.800 0.013 0.000 2.795 203 G HA2 0.546 4.506 3.960 -0.000 0.000 0.664 203 G HA3 0.546 4.506 3.960 -0.000 0.000 0.664 203 G C 0.515 175.389 174.900 -0.044 0.000 1.381 203 G CA 0.387 45.483 45.100 -0.008 0.000 0.853 203 G HN 2.933 nan 8.290 nan 0.000 0.545 204 G N -1.679 107.108 108.800 -0.022 0.000 2.785 204 G HA2 0.467 4.427 3.960 -0.000 0.000 0.686 204 G HA3 0.467 4.427 3.960 -0.000 0.000 0.686 204 G C 1.541 176.462 174.900 0.035 0.000 1.155 204 G CA 0.596 45.693 45.100 -0.004 0.000 0.760 204 G HN 2.443 nan 8.290 nan 0.000 0.624 205 G N 2.393 111.231 108.800 0.064 0.000 2.628 205 G HA2 0.047 4.007 3.960 -0.000 0.000 0.217 205 G HA3 0.047 4.007 3.960 -0.000 0.000 0.217 205 G C 1.124 176.062 174.900 0.065 0.000 1.240 205 G CA 1.869 47.002 45.100 0.055 0.000 0.792 205 G HN 1.395 nan 8.290 nan 0.000 0.593 206 R N 0.855 121.420 120.500 0.108 0.000 2.549 206 R HA 0.381 4.721 4.340 -0.000 0.000 0.267 206 R C -0.572 175.834 176.300 0.176 0.000 1.045 206 R CA -0.594 55.573 56.100 0.111 0.000 1.115 206 R CB 0.393 30.743 30.300 0.085 0.000 1.121 206 R HN 0.358 nan 8.270 nan 0.000 0.543 207 Q N 1.127 120.995 119.800 0.114 0.000 2.304 207 Q HA 0.235 4.575 4.340 -0.000 0.000 0.260 207 Q C -0.845 175.249 176.000 0.156 0.000 0.965 207 Q CA 0.263 56.110 55.803 0.074 0.000 0.898 207 Q CB 0.549 29.306 28.738 0.032 0.000 1.196 207 Q HN 0.896 nan 8.270 nan 0.000 0.402 208 H N -0.698 118.345 119.070 -0.044 0.000 2.967 208 H HA 0.247 4.803 4.556 -0.000 0.000 0.279 208 H C -3.092 172.154 175.328 -0.137 0.000 1.227 208 H CA -1.659 54.334 56.048 -0.091 0.000 1.549 208 H CB 0.191 29.910 29.762 -0.071 0.000 1.984 208 H HN 0.335 nan 8.280 nan 0.000 0.505 209 P HA 0.186 nan 4.420 nan 0.000 0.276 209 P C 0.537 177.697 177.300 -0.234 0.000 1.230 209 P CA 0.060 62.855 63.100 -0.508 0.000 0.776 209 P CB 1.194 32.224 31.700 -1.116 0.000 0.888 210 G N 2.337 111.038 108.800 -0.164 0.000 3.562 210 G HA2 0.186 4.146 3.960 -0.000 0.000 0.279 210 G HA3 0.186 4.146 3.960 -0.000 0.000 0.279 210 G C 0.229 175.144 174.900 0.025 0.000 1.314 210 G CA -0.049 45.029 45.100 -0.035 0.000 1.189 210 G HN 0.477 nan 8.290 nan 0.000 0.562 211 K N -0.407 119.992 120.400 -0.002 0.000 2.711 211 K HA 0.286 4.606 4.320 -0.000 0.000 0.294 211 K C -2.873 173.732 176.600 0.008 0.000 1.037 211 K CA -1.280 55.028 56.287 0.036 0.000 0.858 211 K CB 2.269 34.831 32.500 0.103 0.000 1.521 211 K HN -0.072 nan 8.250 nan 0.000 0.386 212 P HA 0.146 nan 4.420 nan 0.000 0.275 212 P C -0.593 176.759 177.300 0.087 0.000 1.227 212 P CA -0.133 62.987 63.100 0.033 0.000 0.781 212 P CB 0.900 32.622 31.700 0.037 0.000 0.906 213 K N 0.418 120.866 120.400 0.079 0.000 2.228 213 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 213 K C 0.665 177.369 176.600 0.174 0.000 1.051 213 K CA 0.505 56.916 56.287 0.207 0.000 0.960 213 K CB -0.053 32.547 32.500 0.167 0.000 0.743 213 K HN 0.354 nan 8.250 nan 0.000 0.458 214 S N 1.951 117.712 115.700 0.101 0.000 2.457 214 S HA 0.062 4.532 4.470 -0.000 0.000 0.294 214 S C -0.154 174.487 174.600 0.068 0.000 1.201 214 S CA -0.240 58.005 58.200 0.075 0.000 1.112 214 S CB -0.137 63.094 63.200 0.051 0.000 1.018 214 S HN 0.116 nan 8.310 nan 0.000 0.511 215 I N 3.215 123.822 120.570 0.062 0.000 2.488 215 I HA 0.361 4.531 4.170 -0.000 0.000 0.299 215 I C 0.497 176.628 176.117 0.024 0.000 0.984 215 I CA -0.117 61.207 61.300 0.040 0.000 1.250 215 I CB 1.682 39.698 38.000 0.026 0.000 1.389 215 I HN 0.506 nan 8.210 nan 0.000 0.488 216 S N 5.580 121.289 115.700 0.016 0.000 2.579 216 S HA 0.158 4.628 4.470 -0.000 0.000 0.275 216 S C 1.407 176.010 174.600 0.004 0.000 1.345 216 S CA -0.134 58.072 58.200 0.010 0.000 1.031 216 S CB 0.573 63.777 63.200 0.007 0.000 0.892 216 S HN 0.695 nan 8.310 nan 0.000 0.529 217 R N 2.173 122.676 120.500 0.005 0.000 2.120 217 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 217 R C 1.112 177.410 176.300 -0.003 0.000 1.123 217 R CA 1.260 57.361 56.100 0.002 0.000 0.975 217 R CB -0.795 29.507 30.300 0.004 0.000 0.866 217 R HN 0.690 nan 8.270 nan 0.000 0.446 218 N N 0.676 119.374 118.700 -0.003 0.000 2.521 218 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 218 N C 0.264 175.767 175.510 -0.012 0.000 1.146 218 N CA 0.321 53.367 53.050 -0.007 0.000 0.893 218 N CB 0.004 38.488 38.487 -0.004 0.000 0.975 218 N HN 0.092 nan 8.380 nan 0.000 0.451 219 A N 2.901 125.713 122.820 -0.014 0.000 2.498 219 A HA 0.204 4.524 4.320 -0.000 0.000 0.239 219 A C -1.771 175.795 177.584 -0.030 0.000 1.068 219 A CA -0.767 51.256 52.037 -0.023 0.000 0.766 219 A CB -0.108 18.876 19.000 -0.027 0.000 1.003 219 A HN 0.055 nan 8.150 nan 0.000 0.497 220 P HA 0.261 nan 4.420 nan 0.000 0.274 220 P C -2.788 174.482 177.300 -0.051 0.000 1.237 220 P CA -1.465 61.612 63.100 -0.038 0.000 0.793 220 P CB 0.046 31.724 31.700 -0.036 0.000 0.977 221 P HA 0.057 nan 4.420 nan 0.000 0.268 221 P C 0.848 178.102 177.300 -0.076 0.000 1.204 221 P CA 0.895 63.958 63.100 -0.062 0.000 0.768 221 P CB 0.192 31.858 31.700 -0.056 0.000 0.842 222 G N 3.091 111.831 108.800 -0.099 0.000 2.307 222 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.210 222 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.210 222 G C 1.102 175.904 174.900 -0.164 0.000 1.005 222 G CA 0.227 45.255 45.100 -0.120 0.000 0.634 222 G HN 0.619 nan 8.290 nan 0.000 0.496 223 R N 0.776 121.193 120.500 -0.138 0.000 2.369 223 R HA 0.263 4.603 4.340 -0.000 0.000 0.210 223 R C 0.986 177.197 176.300 -0.148 0.000 0.881 223 R CA 0.383 56.392 56.100 -0.152 0.000 1.031 223 R CB 0.108 30.350 30.300 -0.095 0.000 1.184 223 R HN 0.160 nan 8.270 nan 0.000 0.581 224 K N 2.457 122.789 120.400 -0.114 0.000 2.110 224 K HA 0.101 4.421 4.320 -0.000 0.000 0.260 224 K C -0.755 175.781 176.600 -0.108 0.000 1.126 224 K CA -0.154 56.082 56.287 -0.085 0.000 1.005 224 K CB 0.276 32.743 32.500 -0.054 0.000 1.336 224 K HN 0.088 nan 8.250 nan 0.000 0.369 225 V N -0.114 119.714 119.914 -0.144 0.000 3.160 225 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 225 V C 0.340 176.386 176.094 -0.079 0.000 1.181 225 V CA 0.054 62.254 62.300 -0.166 0.000 1.047 225 V CB 1.121 32.707 31.823 -0.395 0.000 1.068 225 V HN 0.833 nan 8.190 nan 0.000 0.441 226 G N 1.554 110.364 108.800 0.017 0.000 2.520 226 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.248 226 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.248 226 G C -0.675 174.307 174.900 0.137 0.000 1.161 226 G CA 0.350 45.573 45.100 0.206 0.000 0.946 226 G HN 1.164 nan 8.290 nan 0.000 0.565 227 D N 1.789 122.273 120.400 0.140 0.000 2.468 227 D HA 0.438 5.078 4.640 -0.000 0.000 0.218 227 D C 0.720 177.058 176.300 0.064 0.000 1.155 227 D CA -0.066 53.988 54.000 0.090 0.000 0.924 227 D CB 0.236 41.087 40.800 0.085 0.000 1.029 227 D HN 0.521 nan 8.370 nan 0.000 0.515 228 I N 1.545 122.143 120.570 0.047 0.000 2.664 228 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 228 I C 1.288 177.422 176.117 0.028 0.000 1.154 228 I CA -0.031 61.287 61.300 0.031 0.000 1.402 228 I CB 0.216 38.229 38.000 0.021 0.000 1.395 228 I HN 0.429 nan 8.210 nan 0.000 0.545 229 A N 4.557 127.392 122.820 0.025 0.000 2.771 229 A HA -0.220 4.100 4.320 -0.000 0.000 0.294 229 A C 0.953 178.551 177.584 0.024 0.000 1.500 229 A CA 0.828 52.878 52.037 0.021 0.000 0.829 229 A CB -2.259 16.751 19.000 0.016 0.000 0.998 229 A HN 0.968 nan 8.150 nan 0.000 0.526 230 S N -0.982 114.736 115.700 0.030 0.000 2.593 230 S HA 0.188 4.658 4.470 -0.000 0.000 0.300 230 S C 0.828 175.442 174.600 0.023 0.000 1.267 230 S CA 0.545 58.762 58.200 0.029 0.000 1.065 230 S CB 0.691 63.912 63.200 0.035 0.000 0.807 230 S HN 0.553 nan 8.310 nan 0.000 0.499 231 K N 2.284 122.696 120.400 0.020 0.000 2.366 231 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 231 K C 0.844 177.455 176.600 0.017 0.000 1.044 231 K CA 0.686 56.983 56.287 0.017 0.000 0.973 231 K CB -0.113 32.396 32.500 0.015 0.000 0.767 231 K HN 0.899 nan 8.250 nan 0.000 0.475 232 R N -1.160 119.351 120.500 0.019 0.000 2.780 232 R HA 0.239 4.579 4.340 -0.000 0.000 0.280 232 R C -1.293 175.020 176.300 0.022 0.000 1.016 232 R CA -0.913 55.198 56.100 0.018 0.000 0.854 232 R CB 0.718 31.027 30.300 0.015 0.000 1.293 232 R HN -0.023 nan 8.270 nan 0.000 0.483 233 T N -2.392 112.174 114.554 0.021 0.000 2.812 233 T HA 0.822 5.172 4.350 -0.000 0.000 0.294 233 T C 0.565 175.276 174.700 0.019 0.000 1.159 233 T CA -0.250 61.864 62.100 0.023 0.000 1.008 233 T CB 1.320 70.204 68.868 0.026 0.000 1.289 233 T HN 1.765 nan 8.240 nan 0.000 0.514 234 G N 0.776 109.587 108.800 0.020 0.000 2.693 234 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.226 234 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.226 234 G C 0.137 175.047 174.900 0.016 0.000 1.354 234 G CA 0.156 45.266 45.100 0.016 0.000 0.873 234 G HN 0.949 nan 8.290 nan 0.000 0.562 235 R N 0.064 120.573 120.500 0.014 0.000 2.342 235 R HA 0.318 4.658 4.340 -0.000 0.000 0.204 235 R C 1.851 178.157 176.300 0.011 0.000 0.882 235 R CA 0.354 56.462 56.100 0.013 0.000 1.041 235 R CB 0.212 30.520 30.300 0.013 0.000 1.188 235 R HN 0.941 nan 8.270 nan 0.000 0.598 236 G N 0.984 109.790 108.800 0.010 0.000 2.597 236 G HA2 0.292 4.252 3.960 -0.000 0.000 0.283 236 G HA3 0.292 4.252 3.960 -0.000 0.000 0.283 236 G C 0.437 175.342 174.900 0.008 0.000 1.319 236 G CA 0.331 45.436 45.100 0.008 0.000 1.054 236 G HN 0.397 nan 8.290 nan 0.000 0.583 237 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