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 2nx5_1_E DATA FIRST_RESID 1 DATA SEQUENCE DAGITQSPRH KVTETGTPVT LRcHQTENHR YMYWYRQDPG HGLRLIHYSY DATA SEQUENCE GVKDTDKGEV SDXGYSVSRS KTEDFLLTLE SATSSQTSVY FcATGTGDSN DATA SEQUENCE QXXXPQHFGD GTRLSILEDL NKVFPPEVAV FEPSEAEISH TQKATLVcLA DATA SEQUENCE TGFFPDHVEL SWWVNGKEVH SGVCTDPQPL KEQPALNDSR YALSSRLRVS DATA SEQUENCE ATFWQNPRNH FRcQVQFYGL SENDEWTQDR AKPVTQIVSA EAWGRAD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.057 0.000 2.045 1 D CA 0.000 54.039 54.000 0.065 0.000 0.868 1 D CB 0.000 40.835 40.800 0.058 0.000 0.688 2 A N 1.056 123.918 122.820 0.070 0.000 2.728 2 A HA 0.647 4.967 4.320 -0.001 0.000 0.258 2 A C 1.906 179.488 177.584 -0.004 0.000 1.454 2 A CA 0.456 52.525 52.037 0.054 0.000 1.146 2 A CB -1.112 17.959 19.000 0.119 0.000 0.985 2 A HN 1.012 nan 8.150 nan 0.000 0.603 3 G N -0.678 108.119 108.800 -0.006 0.000 2.217 3 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 3 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 3 G C 0.044 174.926 174.900 -0.031 0.000 0.990 3 G CA 0.207 45.282 45.100 -0.042 0.000 0.627 3 G HN 0.481 nan 8.290 nan 0.000 0.522 4 I N 2.183 122.758 120.570 0.007 0.000 2.331 4 I HA 0.521 4.691 4.170 -0.001 0.000 0.292 4 I C 0.131 176.287 176.117 0.065 0.000 0.998 4 I CA -0.208 61.107 61.300 0.025 0.000 1.267 4 I CB 0.814 38.842 38.000 0.047 0.000 1.386 4 I HN 0.000 nan 8.210 nan 0.000 0.476 5 T N 6.447 121.057 114.554 0.093 0.000 2.840 5 T HA 0.404 4.754 4.350 -0.001 0.000 0.287 5 T C -0.215 174.553 174.700 0.113 0.000 0.991 5 T CA -0.701 61.465 62.100 0.109 0.000 0.964 5 T CB 1.756 70.710 68.868 0.142 0.000 0.954 5 T HN 0.425 nan 8.240 nan 0.000 0.438 6 Q N 1.968 121.822 119.800 0.090 0.000 2.293 6 Q HA 0.675 5.014 4.340 -0.001 0.000 0.261 6 Q C -0.590 175.461 176.000 0.085 0.000 0.960 6 Q CA -0.826 55.044 55.803 0.112 0.000 0.882 6 Q CB 1.872 30.672 28.738 0.103 0.000 1.275 6 Q HN 0.797 nan 8.270 nan 0.000 0.445 7 S N 1.536 117.295 115.700 0.098 0.000 2.575 7 S HA 0.657 5.127 4.470 -0.001 0.000 0.278 7 S C -2.798 171.824 174.600 0.037 0.000 1.139 7 S CA -1.455 56.775 58.200 0.051 0.000 0.954 7 S CB 2.048 65.270 63.200 0.036 0.000 1.054 7 S HN 0.311 nan 8.310 nan 0.000 0.483 8 P HA 0.422 nan 4.420 nan 0.000 0.276 8 P C 0.015 177.297 177.300 -0.031 0.000 1.252 8 P CA -0.688 62.410 63.100 -0.003 0.000 0.802 8 P CB 1.077 32.773 31.700 -0.007 0.000 1.035 9 R N -0.290 120.181 120.500 -0.048 0.000 2.100 9 R HA 0.056 4.396 4.340 -0.001 0.000 0.220 9 R C 0.242 176.295 176.300 -0.410 0.000 1.091 9 R CA 0.935 56.936 56.100 -0.166 0.000 0.986 9 R CB -0.168 30.083 30.300 -0.082 0.000 0.888 9 R HN 0.654 nan 8.270 nan 0.000 0.444 10 H N -0.618 118.328 119.070 -0.207 0.000 2.771 10 H HA 0.429 4.985 4.556 -0.001 0.000 0.361 10 H C -0.867 174.436 175.328 -0.042 0.000 1.108 10 H CA -0.719 55.223 56.048 -0.177 0.000 1.201 10 H CB 1.783 31.303 29.762 -0.402 0.000 1.681 10 H HN -0.305 nan 8.280 nan 0.000 0.534 11 K N 2.211 122.689 120.400 0.130 0.000 2.543 11 K HA 0.384 4.703 4.320 -0.001 0.000 0.255 11 K C -1.569 175.073 176.600 0.069 0.000 0.934 11 K CA -0.720 55.610 56.287 0.070 0.000 0.810 11 K CB 2.236 34.745 32.500 0.015 0.000 1.315 11 K HN 0.473 nan 8.250 nan 0.000 0.433 12 V N -0.056 119.870 119.914 0.020 0.000 2.407 12 V HA 0.733 4.852 4.120 -0.001 0.000 0.291 12 V C -0.174 175.937 176.094 0.027 0.000 1.018 12 V CA -0.550 61.752 62.300 0.003 0.000 0.842 12 V CB 1.033 32.825 31.823 -0.051 0.000 0.996 12 V HN 0.820 nan 8.190 nan 0.000 0.426 13 T N 0.676 115.254 114.554 0.040 0.000 2.916 13 T HA 0.663 5.012 4.350 -0.001 0.000 0.292 13 T C -0.512 174.221 174.700 0.055 0.000 1.064 13 T CA -0.633 61.490 62.100 0.038 0.000 1.011 13 T CB 2.373 71.251 68.868 0.015 0.000 1.152 13 T HN 0.894 nan 8.240 nan 0.000 0.510 14 E N 1.095 121.324 120.200 0.048 0.000 2.313 14 E HA 0.366 4.715 4.350 -0.001 0.000 0.272 14 E C 0.002 176.623 176.600 0.035 0.000 1.038 14 E CA -0.734 55.697 56.400 0.051 0.000 0.863 14 E CB 0.808 30.536 29.700 0.047 0.000 1.060 14 E HN 0.815 nan 8.360 nan 0.000 0.402 15 T N 0.786 115.363 114.554 0.037 0.000 2.928 15 T HA 0.308 4.657 4.350 -0.001 0.000 0.305 15 T C 0.960 175.665 174.700 0.009 0.000 1.035 15 T CA 0.070 62.184 62.100 0.023 0.000 1.145 15 T CB 0.704 69.589 68.868 0.029 0.000 0.963 15 T HN 0.795 nan 8.240 nan 0.000 0.545 16 G N 2.218 111.015 108.800 -0.005 0.000 2.165 16 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.226 16 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.226 16 G C -0.005 174.886 174.900 -0.016 0.000 1.035 16 G CA -0.130 44.962 45.100 -0.013 0.000 0.744 16 G HN 1.134 nan 8.290 nan 0.000 0.501 17 T N 1.033 115.575 114.554 -0.020 0.000 2.848 17 T HA 0.578 4.928 4.350 -0.001 0.000 0.285 17 T C -2.713 171.964 174.700 -0.039 0.000 0.995 17 T CA -1.172 60.914 62.100 -0.022 0.000 0.970 17 T CB 2.868 71.731 68.868 -0.009 0.000 0.976 17 T HN 0.020 nan 8.240 nan 0.000 0.441 18 P HA 0.261 nan 4.420 nan 0.000 0.265 18 P C -1.030 176.231 177.300 -0.066 0.000 1.193 18 P CA -0.199 62.865 63.100 -0.060 0.000 0.765 18 P CB 0.446 32.115 31.700 -0.052 0.000 0.823 19 V N 3.565 123.423 119.914 -0.093 0.000 2.789 19 V HA 0.550 4.669 4.120 -0.001 0.000 0.311 19 V C -0.092 175.911 176.094 -0.153 0.000 1.073 19 V CA -0.355 61.878 62.300 -0.112 0.000 0.921 19 V CB 2.566 34.315 31.823 -0.123 0.000 1.009 19 V HN 0.427 nan 8.190 nan 0.000 0.426 20 T N 5.127 119.588 114.554 -0.154 0.000 2.921 20 T HA 0.663 5.012 4.350 -0.001 0.000 0.297 20 T C -0.796 173.785 174.700 -0.199 0.000 1.013 20 T CA -0.398 61.588 62.100 -0.189 0.000 0.990 20 T CB 1.261 70.049 68.868 -0.134 0.000 1.023 20 T HN 0.394 nan 8.240 nan 0.000 0.447 21 L N 2.522 123.565 121.223 -0.299 0.000 2.334 21 L HA 0.656 4.996 4.340 -0.001 0.000 0.276 21 L C 0.246 177.107 176.870 -0.015 0.000 1.014 21 L CA -1.029 53.677 54.840 -0.222 0.000 0.815 21 L CB 1.893 43.663 42.059 -0.481 0.000 1.268 21 L HN 0.379 nan 8.230 nan 0.000 0.428 22 R N 1.453 122.042 120.500 0.150 0.000 2.393 22 R HA 0.480 4.820 4.340 -0.001 0.000 0.310 22 R C -1.343 175.172 176.300 0.359 0.000 0.968 22 R CA -0.344 55.889 56.100 0.222 0.000 0.867 22 R CB 1.539 31.907 30.300 0.115 0.000 1.124 22 R HN 0.699 nan 8.270 nan 0.000 0.450 23 c N 5.407 124.230 118.600 0.373 0.000 2.319 23 c HA 0.490 5.059 4.570 -0.001 0.000 0.323 23 c C -0.917 173.298 174.090 0.208 0.000 1.277 23 c CA -0.357 56.095 56.329 0.205 0.000 1.517 23 c CB 0.372 42.865 42.510 -0.028 0.000 2.206 23 c HN 0.877 nan 8.230 nan 0.000 0.486 24 H N 5.099 124.204 119.070 0.058 0.000 2.572 24 H HA 0.543 5.099 4.556 -0.001 0.000 0.359 24 H C -0.987 174.346 175.328 0.009 0.000 1.134 24 H CA -0.109 55.962 56.048 0.038 0.000 1.187 24 H CB 2.101 31.884 29.762 0.035 0.000 1.597 24 H HN 0.893 nan 8.280 nan 0.000 0.524 25 Q N 1.649 121.077 119.800 -0.619 0.000 2.451 25 Q HA 0.389 4.729 4.340 -0.001 0.000 0.281 25 Q C -0.760 174.903 176.000 -0.561 0.000 1.099 25 Q CA -0.962 54.576 55.803 -0.442 0.000 0.806 25 Q CB 2.145 30.728 28.738 -0.258 0.000 1.419 25 Q HN 0.590 nan 8.270 nan 0.000 0.427 26 T N -2.635 111.724 114.554 -0.325 0.000 3.288 26 T HA 0.301 4.650 4.350 -0.001 0.000 0.293 26 T C 0.003 174.571 174.700 -0.221 0.000 1.008 26 T CA -0.403 61.562 62.100 -0.225 0.000 0.929 26 T CB 0.182 68.984 68.868 -0.109 0.000 1.152 26 T HN 0.623 nan 8.240 nan 0.000 0.517 27 E N 1.632 121.640 120.200 -0.321 0.000 2.601 27 E HA 0.207 4.556 4.350 -0.001 0.000 0.219 27 E C 0.555 176.886 176.600 -0.447 0.000 0.964 27 E CA -0.221 55.917 56.400 -0.436 0.000 1.050 27 E CB 0.164 29.442 29.700 -0.705 0.000 1.068 27 E HN 0.632 nan 8.360 nan 0.000 0.496 28 N N 1.101 119.621 118.700 -0.298 0.000 2.850 28 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 28 N C -0.680 174.791 175.510 -0.066 0.000 1.060 28 N CA 0.190 53.145 53.050 -0.157 0.000 0.825 28 N CB -1.189 37.237 38.487 -0.101 0.000 1.132 28 N HN 0.381 nan 8.380 nan 0.000 0.564 29 H N 0.565 119.593 119.070 -0.070 0.000 2.964 29 H HA 0.005 4.561 4.556 -0.001 0.000 0.328 29 H C 1.443 176.752 175.328 -0.032 0.000 1.030 29 H CA 0.139 56.166 56.048 -0.035 0.000 1.445 29 H CB 0.940 30.682 29.762 -0.034 0.000 1.449 29 H HN 0.222 nan 8.280 nan 0.000 0.581 30 R N 3.010 123.608 120.500 0.164 0.000 2.148 30 R HA -0.052 4.287 4.340 -0.001 0.000 0.227 30 R C -0.431 175.864 176.300 -0.008 0.000 1.103 30 R CA 1.031 57.183 56.100 0.087 0.000 0.983 30 R CB 0.259 30.662 30.300 0.172 0.000 0.874 30 R HN 0.586 nan 8.270 nan 0.000 0.451 31 Y N 0.087 120.314 120.300 -0.122 0.000 2.341 31 Y HA 0.411 4.960 4.550 -0.001 0.000 0.337 31 Y C -0.052 175.535 175.900 -0.522 0.000 1.014 31 Y CA -0.901 57.011 58.100 -0.312 0.000 1.111 31 Y CB 1.693 40.010 38.460 -0.238 0.000 1.194 31 Y HN -0.087 nan 8.280 nan 0.000 0.462 32 M N 3.627 122.790 119.600 -0.729 0.000 2.572 32 M HA 0.506 4.985 4.480 -0.001 0.000 0.299 32 M C -1.770 173.966 176.300 -0.940 0.000 1.205 32 M CA -0.816 54.035 55.300 -0.748 0.000 0.876 32 M CB 2.670 34.903 32.600 -0.610 0.000 1.728 32 M HN 0.511 nan 8.290 nan 0.000 0.458 33 Y N -0.823 119.430 120.300 -0.078 0.000 2.524 33 Y HA 0.498 5.048 4.550 -0.001 0.000 0.347 33 Y C -1.479 174.519 175.900 0.163 0.000 1.005 33 Y CA -0.756 57.400 58.100 0.093 0.000 1.025 33 Y CB 1.542 40.026 38.460 0.041 0.000 1.275 33 Y HN 0.640 nan 8.280 nan 0.000 0.460 34 W N 2.569 124.147 121.300 0.464 0.000 2.411 34 W HA 0.604 5.264 4.660 -0.001 0.000 0.317 34 W C -1.355 175.246 176.519 0.138 0.000 1.030 34 W CA -0.554 56.985 57.345 0.325 0.000 1.239 34 W CB 1.093 30.670 29.460 0.195 0.000 1.304 34 W HN 0.437 nan 8.180 nan 0.000 0.437 35 Y N 2.237 122.897 120.300 0.599 0.000 2.587 35 Y HA 0.631 5.181 4.550 -0.001 0.000 0.337 35 Y C 0.367 176.503 175.900 0.393 0.000 1.065 35 Y CA -1.355 56.995 58.100 0.415 0.000 1.126 35 Y CB 1.806 40.495 38.460 0.381 0.000 1.279 35 Y HN 0.316 nan 8.280 nan 0.000 0.489 36 R N 0.772 121.478 120.500 0.343 0.000 2.807 36 R HA 0.653 4.993 4.340 -0.001 0.000 0.276 36 R C -1.675 174.682 176.300 0.094 0.000 0.979 36 R CA -1.167 54.959 56.100 0.043 0.000 0.928 36 R CB 2.071 32.187 30.300 -0.305 0.000 1.191 36 R HN 0.683 nan 8.270 nan 0.000 0.471 37 Q N 1.540 121.372 119.800 0.052 0.000 2.325 37 Q HA 0.296 4.635 4.340 -0.001 0.000 0.270 37 Q C -1.575 174.427 176.000 0.003 0.000 1.020 37 Q CA -0.621 55.221 55.803 0.064 0.000 0.785 37 Q CB 1.913 30.735 28.738 0.140 0.000 1.259 37 Q HN 0.648 nan 8.270 nan 0.000 0.452 38 D N 5.277 125.682 120.400 0.010 0.000 2.619 38 D HA 0.335 4.974 4.640 -0.001 0.000 0.241 38 D C -2.560 173.793 176.300 0.087 0.000 1.087 38 D CA -1.538 52.465 54.000 0.004 0.000 0.851 38 D CB 2.013 42.752 40.800 -0.103 0.000 1.474 38 D HN 0.361 nan 8.370 nan 0.000 0.478 39 P HA 0.070 nan 4.420 nan 0.000 0.262 39 P C 0.979 178.381 177.300 0.171 0.000 1.182 39 P CA 0.782 63.942 63.100 0.100 0.000 0.761 39 P CB 0.581 32.330 31.700 0.081 0.000 0.795 40 G N 1.952 110.819 108.800 0.111 0.000 2.383 40 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.229 40 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.229 40 G C 0.080 174.956 174.900 -0.040 0.000 1.089 40 G CA -0.104 45.025 45.100 0.049 0.000 0.640 40 G HN 0.634 nan 8.290 nan 0.000 0.510 41 H N 0.558 119.631 119.070 0.005 0.000 2.517 41 H HA 0.642 5.198 4.556 -0.001 0.000 0.346 41 H C 1.151 176.471 175.328 -0.014 0.000 1.222 41 H CA 0.350 56.400 56.048 0.003 0.000 1.314 41 H CB 1.001 30.774 29.762 0.018 0.000 1.609 41 H HN 0.505 nan 8.280 nan 0.000 0.571 42 G N -0.184 108.677 108.800 0.101 0.000 2.714 42 G HA2 0.341 4.301 3.960 -0.001 0.000 0.197 42 G HA3 0.341 4.301 3.960 -0.001 0.000 0.197 42 G C -0.516 174.397 174.900 0.022 0.000 1.449 42 G CA -0.782 44.326 45.100 0.012 0.000 1.065 42 G HN 0.430 nan 8.290 nan 0.000 0.575 43 L N 0.762 121.959 121.223 -0.044 0.000 2.367 43 L HA 0.390 4.729 4.340 -0.001 0.000 0.275 43 L C 0.453 177.428 176.870 0.175 0.000 1.129 43 L CA -0.010 54.835 54.840 0.008 0.000 0.839 43 L CB 0.855 42.772 42.059 -0.238 0.000 1.133 43 L HN 0.301 nan 8.230 nan 0.000 0.453 44 R N 3.167 123.832 120.500 0.275 0.000 2.534 44 R HA 0.430 4.769 4.340 -0.001 0.000 0.301 44 R C -1.103 175.371 176.300 0.289 0.000 0.961 44 R CA -1.220 55.035 56.100 0.259 0.000 0.871 44 R CB 2.189 32.574 30.300 0.142 0.000 1.170 44 R HN 0.313 nan 8.270 nan 0.000 0.446 45 L N 3.771 125.096 121.223 0.171 0.000 2.410 45 L HA 0.142 4.482 4.340 -0.001 0.000 0.273 45 L C 0.678 177.528 176.870 -0.033 0.000 1.152 45 L CA 0.726 55.503 54.840 -0.106 0.000 0.855 45 L CB 0.487 42.449 42.059 -0.162 0.000 1.129 45 L HN 0.711 nan 8.230 nan 0.000 0.463 46 I N 3.284 123.835 120.570 -0.032 0.000 2.726 46 I HA 0.101 4.270 4.170 -0.001 0.000 0.243 46 I C 0.296 176.355 176.117 -0.096 0.000 1.082 46 I CA 0.063 61.311 61.300 -0.088 0.000 1.447 46 I CB 0.051 37.930 38.000 -0.201 0.000 1.250 46 I HN 0.515 nan 8.210 nan 0.000 0.453 47 H N -1.244 117.954 119.070 0.214 0.000 3.037 47 H HA 0.394 4.949 4.556 -0.001 0.000 0.355 47 H C -1.718 173.917 175.328 0.512 0.000 1.263 47 H CA -0.559 55.681 56.048 0.320 0.000 1.129 47 H CB 2.433 32.360 29.762 0.275 0.000 1.861 47 H HN 0.036 nan 8.280 nan 0.000 0.546 48 Y N -1.037 119.510 120.300 0.412 0.000 2.588 48 Y HA 0.608 5.158 4.550 -0.001 0.000 0.343 48 Y C -0.975 174.873 175.900 -0.087 0.000 1.065 48 Y CA -0.914 57.267 58.100 0.136 0.000 1.038 48 Y CB 1.854 40.422 38.460 0.180 0.000 1.297 48 Y HN 0.416 nan 8.280 nan 0.000 0.467 49 S N 1.720 117.078 115.700 -0.570 0.000 2.502 49 S HA 0.411 4.880 4.470 -0.001 0.000 0.304 49 S C -1.063 173.137 174.600 -0.667 0.000 1.097 49 S CA -0.647 57.145 58.200 -0.682 0.000 1.045 49 S CB 0.301 62.942 63.200 -0.931 0.000 1.019 49 S HN 0.861 nan 8.310 nan 0.000 0.481 50 Y N 2.326 122.188 120.300 -0.730 0.000 2.751 50 Y HA 0.703 5.253 4.550 -0.001 0.000 0.289 50 Y C 0.541 176.087 175.900 -0.591 0.000 1.110 50 Y CA -0.219 57.226 58.100 -1.093 0.000 1.251 50 Y CB -0.126 37.762 38.460 -0.954 0.000 1.178 50 Y HN 0.918 nan 8.280 nan 0.000 0.540 51 G N -0.818 107.639 108.800 -0.572 0.000 2.347 51 G HA2 0.110 4.069 3.960 -0.001 0.000 0.321 51 G HA3 0.110 4.069 3.960 -0.001 0.000 0.321 51 G C -1.564 173.128 174.900 -0.347 0.000 1.412 51 G CA -0.833 44.045 45.100 -0.370 0.000 0.990 51 G HN 0.167 nan 8.290 nan 0.000 0.637 52 V N 2.580 122.364 119.914 -0.218 0.000 2.475 52 V HA 0.225 4.345 4.120 -0.001 0.000 0.292 52 V C 1.236 177.221 176.094 -0.181 0.000 1.003 52 V CA 1.264 63.467 62.300 -0.161 0.000 1.120 52 V CB 0.752 32.515 31.823 -0.100 0.000 0.937 52 V HN 0.989 nan 8.190 nan 0.000 0.476 53 K N 2.154 122.455 120.400 -0.165 0.000 3.341 53 K HA -0.156 4.164 4.320 -0.001 0.000 0.305 53 K C -0.163 176.284 176.600 -0.255 0.000 1.270 53 K CA 0.891 57.083 56.287 -0.159 0.000 0.897 53 K CB -0.987 31.446 32.500 -0.111 0.000 1.264 53 K HN 0.838 nan 8.250 nan 0.000 0.468 54 D N 1.479 121.622 120.400 -0.428 0.000 2.441 54 D HA 0.282 4.921 4.640 -0.001 0.000 0.231 54 D C 0.146 176.001 176.300 -0.741 0.000 1.073 54 D CA 0.073 53.613 54.000 -0.767 0.000 0.850 54 D CB 1.368 41.333 40.800 -1.391 0.000 1.062 54 D HN 0.225 nan 8.370 nan 0.000 0.524 55 T N -0.636 113.668 114.554 -0.417 0.000 2.903 55 T HA 0.639 4.988 4.350 -0.001 0.000 0.299 55 T C -0.765 173.835 174.700 -0.166 0.000 1.093 55 T CA -0.881 61.060 62.100 -0.265 0.000 1.002 55 T CB 3.088 71.908 68.868 -0.079 0.000 1.127 55 T HN 0.029 nan 8.240 nan 0.000 0.488 56 D N 0.340 120.562 120.400 -0.297 0.000 2.583 56 D HA 0.340 4.979 4.640 -0.001 0.000 0.248 56 D C -0.836 175.499 176.300 0.057 0.000 1.209 56 D CA -0.664 53.242 54.000 -0.155 0.000 0.848 56 D CB 2.783 43.448 40.800 -0.224 0.000 1.431 56 D HN 0.512 nan 8.370 nan 0.000 0.436 57 K N 0.140 120.615 120.400 0.124 0.000 2.326 57 K HA 0.484 4.803 4.320 -0.001 0.000 0.275 57 K C 0.591 177.252 176.600 0.101 0.000 1.018 57 K CA -0.273 55.995 56.287 -0.033 0.000 0.962 57 K CB 1.020 33.516 32.500 -0.008 0.000 0.953 57 K HN 0.374 nan 8.250 nan 0.000 0.475 58 G N 0.747 109.535 108.800 -0.021 0.000 2.736 58 G HA2 0.043 4.002 3.960 -0.001 0.000 0.229 58 G HA3 0.043 4.002 3.960 -0.001 0.000 0.229 58 G C 0.243 175.156 174.900 0.022 0.000 1.380 58 G CA -0.348 44.786 45.100 0.058 0.000 1.040 58 G HN 0.580 nan 8.290 nan 0.000 0.568 59 E N -0.744 119.477 120.200 0.036 0.000 2.072 59 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 59 E C 1.464 178.095 176.600 0.051 0.000 0.982 59 E CA 1.080 57.510 56.400 0.050 0.000 0.803 59 E CB -0.337 29.404 29.700 0.068 0.000 0.755 59 E HN 0.295 nan 8.360 nan 0.000 0.453 60 V N -0.246 119.696 119.914 0.047 0.000 2.204 60 V HA 0.386 4.506 4.120 -0.001 0.000 0.264 60 V C 0.582 176.743 176.094 0.113 0.000 1.106 60 V CA -0.311 62.044 62.300 0.091 0.000 0.947 60 V CB 1.086 32.973 31.823 0.107 0.000 1.164 60 V HN -0.130 nan 8.190 nan 0.000 0.461 61 S N 1.712 117.472 115.700 0.099 0.000 2.502 61 S HA 0.157 4.626 4.470 -0.001 0.000 0.215 61 S C 0.694 175.477 174.600 0.304 0.000 1.009 61 S CA -0.038 58.215 58.200 0.088 0.000 0.908 61 S CB 0.081 63.164 63.200 -0.195 0.000 0.801 61 S HN 0.856 nan 8.310 nan 0.000 0.505 65 Y N 0.931 121.271 120.300 0.067 0.000 2.487 65 Y HA 0.809 5.358 4.550 -0.001 0.000 0.337 65 Y C 0.369 176.303 175.900 0.056 0.000 1.076 65 Y CA -0.948 57.189 58.100 0.062 0.000 1.115 65 Y CB 2.376 40.928 38.460 0.153 0.000 1.235 65 Y HN 0.064 nan 8.280 nan 0.000 0.468 66 S N 1.454 117.194 115.700 0.067 0.000 2.541 66 S HA 0.865 5.335 4.470 -0.001 0.000 0.271 66 S C -1.649 172.771 174.600 -0.301 0.000 1.133 66 S CA -0.566 57.542 58.200 -0.153 0.000 0.876 66 S CB 0.932 64.070 63.200 -0.103 0.000 1.105 66 S HN 0.821 nan 8.310 nan 0.000 0.470 67 V N 0.971 120.640 119.914 -0.410 0.000 3.007 67 V HA 1.014 5.134 4.120 -0.001 0.000 0.311 67 V C -0.621 175.356 176.094 -0.195 0.000 1.120 67 V CA -0.580 61.494 62.300 -0.377 0.000 0.980 67 V CB 1.421 32.977 31.823 -0.446 0.000 1.033 67 V HN 1.201 nan 8.190 nan 0.000 0.429 68 S N 1.971 117.593 115.700 -0.131 0.000 2.547 68 S HA 0.784 5.254 4.470 -0.001 0.000 0.281 68 S C -0.707 173.967 174.600 0.123 0.000 1.118 68 S CA -0.831 57.363 58.200 -0.011 0.000 0.947 68 S CB 2.153 65.329 63.200 -0.039 0.000 1.053 68 S HN 1.169 nan 8.310 nan 0.000 0.482 69 R N 2.097 122.677 120.500 0.134 0.000 3.057 69 R HA 0.384 4.724 4.340 -0.001 0.000 0.291 69 R C 1.167 177.481 176.300 0.024 0.000 1.394 69 R CA 0.235 56.416 56.100 0.135 0.000 1.630 69 R CB -0.358 29.972 30.300 0.049 0.000 1.268 69 R HN 0.849 nan 8.270 nan 0.000 0.621 70 S N 0.973 116.690 115.700 0.028 0.000 2.382 70 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 70 S C 0.650 175.249 174.600 -0.002 0.000 1.027 70 S CA 0.929 59.130 58.200 0.002 0.000 0.991 70 S CB -0.303 62.900 63.200 0.005 0.000 0.823 70 S HN 0.605 nan 8.310 nan 0.000 0.469 71 K N -0.995 119.413 120.400 0.014 0.000 2.399 71 K HA 0.564 4.883 4.320 -0.001 0.000 0.260 71 K C 0.237 176.836 176.600 -0.003 0.000 1.049 71 K CA -0.487 55.802 56.287 0.004 0.000 0.890 71 K CB 0.520 33.031 32.500 0.018 0.000 1.430 71 K HN -0.190 nan 8.250 nan 0.000 0.459 72 T N 0.182 114.724 114.554 -0.021 0.000 2.857 72 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 72 T C 1.290 175.962 174.700 -0.047 0.000 1.048 72 T CA 1.507 63.580 62.100 -0.046 0.000 1.139 72 T CB -0.256 68.581 68.868 -0.053 0.000 0.874 72 T HN 0.611 nan 8.240 nan 0.000 0.455 73 E N 1.169 121.357 120.200 -0.021 0.000 2.085 73 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 73 E C -0.230 176.385 176.600 0.025 0.000 0.994 73 E CA 0.977 57.346 56.400 -0.052 0.000 0.801 73 E CB 0.021 29.790 29.700 0.114 0.000 0.743 73 E HN 0.632 nan 8.360 nan 0.000 0.453 74 D N -1.167 119.308 120.400 0.125 0.000 2.362 74 D HA 0.309 4.948 4.640 -0.001 0.000 0.247 74 D C -1.233 175.218 176.300 0.251 0.000 1.050 74 D CA -0.522 53.596 54.000 0.196 0.000 0.839 74 D CB 1.432 42.348 40.800 0.192 0.000 1.283 74 D HN -0.107 nan 8.370 nan 0.000 0.477 75 F N 2.598 122.603 119.950 0.091 0.000 2.500 75 F HA 0.433 4.959 4.527 -0.001 0.000 0.349 75 F C -1.688 174.315 175.800 0.338 0.000 1.127 75 F CA -1.016 57.067 58.000 0.138 0.000 0.998 75 F CB 0.680 39.714 39.000 0.057 0.000 1.237 75 F HN 0.248 nan 8.300 nan 0.000 0.439 76 L N 6.348 127.552 121.223 -0.032 0.000 2.322 76 L HA 0.554 4.894 4.340 -0.001 0.000 0.279 76 L C -1.022 175.626 176.870 -0.370 0.000 1.036 76 L CA -1.193 53.595 54.840 -0.086 0.000 0.807 76 L CB 1.751 43.772 42.059 -0.063 0.000 1.226 76 L HN 0.511 nan 8.230 nan 0.000 0.433 77 L N 2.360 123.289 121.223 -0.489 0.000 2.316 77 L HA 0.524 4.863 4.340 -0.001 0.000 0.280 77 L C -0.405 176.188 176.870 -0.462 0.000 1.006 77 L CA 0.346 54.749 54.840 -0.728 0.000 0.836 77 L CB 1.697 42.840 42.059 -1.527 0.000 1.221 77 L HN 0.520 nan 8.230 nan 0.000 0.418 78 T N 6.267 120.643 114.554 -0.298 0.000 2.824 78 T HA 0.576 4.926 4.350 -0.001 0.000 0.280 78 T C -0.404 174.216 174.700 -0.134 0.000 0.995 78 T CA -0.334 61.646 62.100 -0.200 0.000 1.009 78 T CB 0.965 69.741 68.868 -0.153 0.000 0.955 78 T HN 0.471 nan 8.240 nan 0.000 0.452 79 L N 3.261 124.395 121.223 -0.148 0.000 2.301 79 L HA 0.490 4.829 4.340 -0.001 0.000 0.278 79 L C 0.934 177.726 176.870 -0.131 0.000 1.022 79 L CA -0.834 53.909 54.840 -0.162 0.000 0.854 79 L CB 0.948 42.890 42.059 -0.195 0.000 1.226 79 L HN 0.537 nan 8.230 nan 0.000 0.429 80 E N 0.916 121.048 120.200 -0.112 0.000 2.058 80 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 80 E C 0.760 177.316 176.600 -0.074 0.000 0.997 80 E CA 1.278 57.628 56.400 -0.083 0.000 0.801 80 E CB 0.137 29.796 29.700 -0.068 0.000 0.746 80 E HN 0.500 nan 8.360 nan 0.000 0.450 81 S N -0.366 115.285 115.700 -0.082 0.000 2.542 81 S HA 0.580 5.050 4.470 -0.001 0.000 0.245 81 S C -0.824 173.730 174.600 -0.076 0.000 1.325 81 S CA -0.582 57.579 58.200 -0.065 0.000 1.176 81 S CB 0.317 63.487 63.200 -0.050 0.000 1.045 81 S HN 0.316 nan 8.310 nan 0.000 0.481 82 A N 3.852 126.631 122.820 -0.068 0.000 2.545 82 A HA 0.469 4.788 4.320 -0.001 0.000 0.253 82 A C 0.864 178.426 177.584 -0.036 0.000 1.074 82 A CA 0.236 52.235 52.037 -0.063 0.000 0.760 82 A CB -0.351 18.625 19.000 -0.040 0.000 1.005 82 A HN 0.855 nan 8.150 nan 0.000 0.506 83 T N -0.175 114.355 114.554 -0.041 0.000 2.945 83 T HA 0.466 4.815 4.350 -0.001 0.000 0.286 83 T C 1.274 175.988 174.700 0.023 0.000 1.025 83 T CA -0.022 62.072 62.100 -0.011 0.000 1.039 83 T CB 1.387 70.241 68.868 -0.023 0.000 1.068 83 T HN 1.183 nan 8.240 nan 0.000 0.497 84 S N 0.666 116.391 115.700 0.042 0.000 2.440 84 S HA -0.158 4.312 4.470 -0.001 0.000 0.238 84 S C 2.099 176.743 174.600 0.075 0.000 1.010 84 S CA 1.236 59.479 58.200 0.071 0.000 0.972 84 S CB -0.930 62.316 63.200 0.077 0.000 0.774 84 S HN 0.824 nan 8.310 nan 0.000 0.501 85 S N 1.206 116.939 115.700 0.055 0.000 2.447 85 S HA -0.054 4.415 4.470 -0.001 0.000 0.233 85 S C 1.799 176.450 174.600 0.084 0.000 1.006 85 S CA 0.797 59.031 58.200 0.057 0.000 0.957 85 S CB -0.448 62.774 63.200 0.037 0.000 0.773 85 S HN 0.714 nan 8.310 nan 0.000 0.507 86 Q N 0.860 120.718 119.800 0.097 0.000 2.444 86 Q HA 0.142 4.481 4.340 -0.001 0.000 0.206 86 Q C -0.076 176.087 176.000 0.270 0.000 0.948 86 Q CA 0.198 56.122 55.803 0.203 0.000 0.946 86 Q CB 0.161 28.963 28.738 0.107 0.000 1.027 86 Q HN 0.370 nan 8.270 nan 0.000 0.513 87 T N 0.684 115.342 114.554 0.173 0.000 2.793 87 T HA 0.204 4.553 4.350 -0.001 0.000 0.289 87 T C -0.144 174.627 174.700 0.119 0.000 0.956 87 T CA 0.176 62.377 62.100 0.169 0.000 1.177 87 T CB 0.439 69.388 68.868 0.136 0.000 0.897 87 T HN 0.057 nan 8.240 nan 0.000 0.533 88 S N 2.134 117.906 115.700 0.120 0.000 2.656 88 S HA 0.472 4.942 4.470 -0.001 0.000 0.265 88 S C -1.285 173.267 174.600 -0.081 0.000 1.132 88 S CA -0.808 57.343 58.200 -0.082 0.000 0.819 88 S CB 0.884 63.853 63.200 -0.384 0.000 1.119 88 S HN 0.401 nan 8.310 nan 0.000 0.476 89 V N 2.658 122.478 119.914 -0.157 0.000 2.439 89 V HA 0.501 4.621 4.120 -0.001 0.000 0.282 89 V C -1.268 174.716 176.094 -0.183 0.000 1.039 89 V CA -0.173 62.059 62.300 -0.114 0.000 0.913 89 V CB 0.673 32.462 31.823 -0.057 0.000 0.983 89 V HN 0.759 nan 8.190 nan 0.000 0.460 90 Y N 3.878 124.164 120.300 -0.024 0.000 2.364 90 Y HA 0.624 5.174 4.550 -0.001 0.000 0.340 90 Y C -0.383 175.606 175.900 0.150 0.000 0.975 90 Y CA -0.522 57.687 58.100 0.183 0.000 1.089 90 Y CB 1.719 40.283 38.460 0.173 0.000 1.192 90 Y HN 0.498 nan 8.280 nan 0.000 0.454 91 F N 2.777 123.055 119.950 0.547 0.000 2.458 91 F HA 0.547 5.073 4.527 -0.001 0.000 0.336 91 F C 0.010 176.011 175.800 0.334 0.000 1.114 91 F CA -1.028 57.226 58.000 0.423 0.000 0.987 91 F CB 1.183 40.402 39.000 0.364 0.000 1.130 91 F HN 0.554 nan 8.300 nan 0.000 0.458 92 c N 2.087 120.709 118.600 0.037 0.000 2.411 92 c HA 1.000 5.569 4.570 -0.001 0.000 0.330 92 c C -0.320 173.745 174.090 -0.042 0.000 1.224 92 c CA -0.507 55.574 56.329 -0.414 0.000 1.770 92 c CB 0.297 41.976 42.510 -1.385 0.000 2.297 92 c HN 1.054 nan 8.230 nan 0.000 0.507 93 A N 2.659 125.464 122.820 -0.025 0.000 2.515 93 A HA 0.990 5.309 4.320 -0.001 0.000 0.296 93 A C -0.142 177.509 177.584 0.112 0.000 1.094 93 A CA 0.013 51.991 52.037 -0.098 0.000 0.718 93 A CB 1.598 20.209 19.000 -0.648 0.000 1.307 93 A HN 1.792 nan 8.150 nan 0.000 0.408 94 T N -1.660 112.966 114.554 0.120 0.000 2.906 94 T HA 0.889 5.238 4.350 -0.001 0.000 0.295 94 T C -0.115 174.736 174.700 0.251 0.000 1.075 94 T CA -0.152 62.054 62.100 0.176 0.000 1.005 94 T CB 1.850 70.821 68.868 0.171 0.000 1.136 94 T HN 2.120 nan 8.240 nan 0.000 0.498 95 G N -0.233 108.654 108.800 0.146 0.000 2.646 95 G HA2 0.490 4.449 3.960 -0.001 0.000 0.291 95 G HA3 0.490 4.449 3.960 -0.001 0.000 0.291 95 G C 0.409 175.175 174.900 -0.223 0.000 1.445 95 G CA -0.133 44.932 45.100 -0.058 0.000 0.814 95 G HN 1.015 nan 8.290 nan 0.000 0.495 96 T N -2.324 112.030 114.554 -0.334 0.000 3.088 96 T HA 0.356 4.705 4.350 -0.001 0.000 0.259 96 T C 1.941 176.587 174.700 -0.088 0.000 1.122 96 T CA 1.188 63.183 62.100 -0.175 0.000 1.095 96 T CB 0.160 68.941 68.868 -0.145 0.000 0.930 96 T HN 2.421 nan 8.240 nan 0.000 0.508 97 G N 1.427 110.100 108.800 -0.211 0.000 2.241 97 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 97 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 97 G C -0.367 174.353 174.900 -0.300 0.000 0.998 97 G CA -0.124 44.694 45.100 -0.471 0.000 0.621 97 G HN 0.614 nan 8.290 nan 0.000 0.519 98 D N 1.157 121.454 120.400 -0.172 0.000 2.371 98 D HA 0.447 5.087 4.640 -0.001 0.000 0.256 98 D C 1.671 177.896 176.300 -0.126 0.000 1.193 98 D CA 0.684 54.611 54.000 -0.122 0.000 0.881 98 D CB 1.322 42.074 40.800 -0.079 0.000 1.143 98 D HN 0.339 nan 8.370 nan 0.000 0.473 99 S N 2.505 118.136 115.700 -0.114 0.000 2.465 99 S HA -0.233 4.236 4.470 -0.001 0.000 0.241 99 S C 1.248 175.794 174.600 -0.089 0.000 1.000 99 S CA 0.620 58.756 58.200 -0.106 0.000 0.964 99 S CB -0.215 62.932 63.200 -0.088 0.000 0.763 99 S HN 0.602 nan 8.310 nan 0.000 0.512 100 N N 0.286 118.939 118.700 -0.078 0.000 2.214 100 N HA 0.119 4.859 4.740 -0.001 0.000 0.214 100 N C -0.005 175.463 175.510 -0.070 0.000 1.132 100 N CA -0.284 52.726 53.050 -0.067 0.000 0.856 100 N CB 0.006 38.462 38.487 -0.051 0.000 1.020 100 N HN 0.304 nan 8.380 nan 0.000 0.509 106 Q N 0.015 119.663 119.800 -0.255 0.000 2.299 106 Q HA 0.450 4.790 4.340 -0.001 0.000 0.246 106 Q C -0.666 175.128 176.000 -0.344 0.000 0.935 106 Q CA -0.391 55.239 55.803 -0.289 0.000 0.887 106 Q CB 0.607 29.054 28.738 -0.485 0.000 1.223 106 Q HN 0.373 nan 8.270 nan 0.000 0.439 107 H N 1.125 120.121 119.070 -0.122 0.000 2.556 107 H HA 0.295 4.850 4.556 -0.001 0.000 0.310 107 H C -1.114 174.168 175.328 -0.077 0.000 1.057 107 H CA -0.292 55.753 56.048 -0.005 0.000 1.264 107 H CB 0.332 30.134 29.762 0.066 0.000 1.404 107 H HN 0.397 nan 8.280 nan 0.000 0.462 108 F N 1.080 121.103 119.950 0.122 0.000 2.379 108 F HA 0.427 4.953 4.527 -0.001 0.000 0.332 108 F C 1.475 177.374 175.800 0.165 0.000 1.096 108 F CA -0.387 57.691 58.000 0.129 0.000 1.105 108 F CB 1.234 40.263 39.000 0.047 0.000 1.189 108 F HN 0.632 nan 8.300 nan 0.000 0.515 109 G N 0.753 109.763 108.800 0.351 0.000 2.616 109 G HA2 0.062 4.022 3.960 -0.001 0.000 0.268 109 G HA3 0.062 4.022 3.960 -0.001 0.000 0.268 109 G C 0.241 175.308 174.900 0.278 0.000 1.213 109 G CA -0.466 44.772 45.100 0.230 0.000 0.926 109 G HN 0.637 nan 8.290 nan 0.000 0.523 110 D N -0.303 120.180 120.400 0.138 0.000 2.347 110 D HA 0.226 4.866 4.640 -0.001 0.000 0.215 110 D C 1.492 177.748 176.300 -0.074 0.000 0.976 110 D CA 1.548 55.605 54.000 0.095 0.000 0.884 110 D CB 0.179 41.013 40.800 0.056 0.000 0.915 110 D HN 0.894 nan 8.370 nan 0.000 0.526 111 G N -0.905 107.740 108.800 -0.258 0.000 2.541 111 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.686 111 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.686 111 G C -0.751 173.933 174.900 -0.360 0.000 1.286 111 G CA -0.625 44.056 45.100 -0.699 0.000 0.894 111 G HN 0.028 nan 8.290 nan 0.000 0.575 112 T N 0.958 115.311 114.554 -0.336 0.000 3.143 112 T HA 0.492 4.842 4.350 -0.001 0.000 0.312 112 T C -0.021 174.552 174.700 -0.211 0.000 0.986 112 T CA -0.732 61.237 62.100 -0.219 0.000 1.024 112 T CB 1.316 70.178 68.868 -0.010 0.000 1.030 112 T HN 0.653 nan 8.240 nan 0.000 0.448 113 R N 2.529 122.777 120.500 -0.419 0.000 2.248 113 R HA 0.405 4.744 4.340 -0.001 0.000 0.337 113 R C -0.908 175.361 176.300 -0.052 0.000 1.106 113 R CA -0.722 55.163 56.100 -0.359 0.000 0.959 113 R CB 0.434 30.280 30.300 -0.757 0.000 1.075 113 R HN 0.290 nan 8.270 nan 0.000 0.480 114 L N 2.231 123.531 121.223 0.129 0.000 2.305 114 L HA 0.347 4.686 4.340 -0.001 0.000 0.284 114 L C -0.643 176.377 176.870 0.250 0.000 1.013 114 L CA 0.013 54.977 54.840 0.206 0.000 0.819 114 L CB 1.942 44.115 42.059 0.190 0.000 1.227 114 L HN 0.344 nan 8.230 nan 0.000 0.417 115 S N 5.223 121.055 115.700 0.219 0.000 2.478 115 S HA 0.782 5.251 4.470 -0.001 0.000 0.312 115 S C -0.775 173.892 174.600 0.112 0.000 1.094 115 S CA -0.469 57.824 58.200 0.155 0.000 1.081 115 S CB 0.605 63.824 63.200 0.032 0.000 1.007 115 S HN 0.461 nan 8.310 nan 0.000 0.475 116 I N 5.473 126.117 120.570 0.124 0.000 2.418 116 I HA 0.483 4.652 4.170 -0.001 0.000 0.287 116 I C -0.609 175.583 176.117 0.125 0.000 1.008 116 I CA -0.149 61.213 61.300 0.103 0.000 1.104 116 I CB 1.575 39.625 38.000 0.083 0.000 1.264 116 I HN 0.531 nan 8.210 nan 0.000 0.438 117 L N 5.237 126.535 121.223 0.126 0.000 2.341 117 L HA 0.548 4.888 4.340 -0.001 0.000 0.267 117 L C 1.005 177.936 176.870 0.101 0.000 1.009 117 L CA -0.809 54.121 54.840 0.151 0.000 0.819 117 L CB 1.775 43.957 42.059 0.206 0.000 1.323 117 L HN 0.517 nan 8.230 nan 0.000 0.425 118 E N 0.105 120.359 120.200 0.090 0.000 2.285 118 E HA -0.012 4.337 4.350 -0.001 0.000 0.194 118 E C -0.550 176.078 176.600 0.047 0.000 0.997 118 E CA 0.670 57.104 56.400 0.057 0.000 0.845 118 E CB 0.251 29.979 29.700 0.046 0.000 0.782 118 E HN 0.514 nan 8.360 nan 0.000 0.491 119 D N -0.463 119.972 120.400 0.059 0.000 2.613 119 D HA 0.203 4.843 4.640 -0.001 0.000 0.230 119 D C 0.491 176.836 176.300 0.075 0.000 1.365 119 D CA -0.239 53.788 54.000 0.045 0.000 0.976 119 D CB 1.154 41.962 40.800 0.014 0.000 1.415 119 D HN -0.185 nan 8.370 nan 0.000 0.589 120 L N 2.533 123.819 121.223 0.105 0.000 2.362 120 L HA -0.030 4.310 4.340 -0.001 0.000 0.219 120 L C 1.230 178.243 176.870 0.237 0.000 1.134 120 L CA 0.794 55.741 54.840 0.178 0.000 0.807 120 L CB -0.323 41.866 42.059 0.217 0.000 0.927 120 L HN 0.418 nan 8.230 nan 0.000 0.447 121 N N -0.153 118.634 118.700 0.145 0.000 2.573 121 N HA -0.155 4.585 4.740 -0.001 0.000 0.187 121 N C 1.399 176.897 175.510 -0.020 0.000 1.107 121 N CA 0.360 53.469 53.050 0.099 0.000 0.918 121 N CB -0.008 38.441 38.487 -0.062 0.000 0.966 121 N HN 0.071 nan 8.380 nan 0.000 0.448 122 K N 0.342 120.733 120.400 -0.015 0.000 2.487 122 K HA 0.128 4.448 4.320 -0.001 0.000 0.192 122 K C -0.510 176.079 176.600 -0.018 0.000 1.027 122 K CA 0.053 56.293 56.287 -0.079 0.000 1.054 122 K CB 0.285 32.608 32.500 -0.296 0.000 0.824 122 K HN -0.018 nan 8.250 nan 0.000 0.510 123 V N 2.262 122.181 119.914 0.009 0.000 2.455 123 V HA 0.207 4.327 4.120 -0.001 0.000 0.273 123 V C -0.381 175.606 176.094 -0.178 0.000 1.045 123 V CA -0.072 62.328 62.300 0.168 0.000 0.976 123 V CB 0.021 31.941 31.823 0.160 0.000 0.993 123 V HN -0.018 nan 8.190 nan 0.000 0.475 124 F N 5.803 125.890 119.950 0.228 0.000 2.556 124 F HA 0.560 5.087 4.527 -0.001 0.000 0.314 124 F C -2.322 173.293 175.800 -0.308 0.000 1.106 124 F CA -2.520 55.492 58.000 0.021 0.000 0.911 124 F CB 2.308 41.348 39.000 0.067 0.000 1.190 124 F HN 0.326 nan 8.300 nan 0.000 0.448 125 P HA 0.189 nan 4.420 nan 0.000 0.274 125 P C -2.643 174.452 177.300 -0.341 0.000 1.246 125 P CA -1.327 61.242 63.100 -0.885 0.000 0.795 125 P CB 0.031 31.448 31.700 -0.472 0.000 1.006 126 P HA 0.245 nan 4.420 nan 0.000 0.282 126 P C -0.725 176.564 177.300 -0.018 0.000 1.249 126 P CA -0.125 62.976 63.100 0.003 0.000 0.806 126 P CB 0.765 32.387 31.700 -0.131 0.000 0.984 127 E N 0.856 121.088 120.200 0.053 0.000 2.146 127 E HA 0.335 4.684 4.350 -0.001 0.000 0.282 127 E C -0.691 175.925 176.600 0.028 0.000 0.989 127 E CA -0.796 55.617 56.400 0.022 0.000 0.799 127 E CB 1.099 30.816 29.700 0.029 0.000 1.088 127 E HN 0.167 nan 8.360 nan 0.000 0.397 128 V N 2.635 122.539 119.914 -0.017 0.000 2.427 128 V HA 0.697 4.816 4.120 -0.001 0.000 0.286 128 V C -0.029 176.031 176.094 -0.056 0.000 1.034 128 V CA -0.491 61.789 62.300 -0.035 0.000 0.893 128 V CB 1.347 33.122 31.823 -0.080 0.000 0.982 128 V HN 0.759 nan 8.190 nan 0.000 0.452 129 A N 4.186 126.966 122.820 -0.066 0.000 2.454 129 A HA 0.910 5.229 4.320 -0.001 0.000 0.302 129 A C -1.253 176.192 177.584 -0.232 0.000 1.079 129 A CA -0.608 51.314 52.037 -0.192 0.000 0.731 129 A CB 2.158 20.991 19.000 -0.278 0.000 1.299 129 A HN 0.599 nan 8.150 nan 0.000 0.413 130 V N 1.426 121.142 119.914 -0.331 0.000 2.487 130 V HA 0.515 4.634 4.120 -0.001 0.000 0.298 130 V C -1.415 174.476 176.094 -0.339 0.000 1.028 130 V CA -0.227 61.971 62.300 -0.170 0.000 0.860 130 V CB 1.191 33.022 31.823 0.015 0.000 0.991 130 V HN 0.691 nan 8.190 nan 0.000 0.427 131 F N 2.616 122.610 119.950 0.074 0.000 2.427 131 F HA 0.493 5.020 4.527 -0.000 0.000 0.346 131 F C 0.768 176.540 175.800 -0.046 0.000 1.120 131 F CA -0.596 57.420 58.000 0.025 0.000 1.033 131 F CB 1.198 40.207 39.000 0.015 0.000 1.126 131 F HN 0.448 nan 8.300 nan 0.000 0.462 132 E N 3.901 124.144 120.200 0.072 0.000 2.373 132 E HA 0.237 4.586 4.350 -0.001 0.000 0.263 132 E C -2.238 174.197 176.600 -0.275 0.000 1.073 132 E CA -1.865 54.437 56.400 -0.163 0.000 0.894 132 E CB 0.318 30.039 29.700 0.034 0.000 1.008 132 E HN 0.269 nan 8.360 nan 0.000 0.420 133 P HA -0.078 nan 4.420 nan 0.000 0.265 133 P C -0.588 176.560 177.300 -0.253 0.000 1.187 133 P CA 0.210 62.994 63.100 -0.527 0.000 0.766 133 P CB 0.605 31.743 31.700 -0.936 0.000 0.820 134 S N 1.663 117.274 115.700 -0.148 0.000 2.565 134 S HA 0.027 4.497 4.470 -0.001 0.000 0.276 134 S C 1.325 175.910 174.600 -0.025 0.000 1.326 134 S CA -0.387 57.779 58.200 -0.058 0.000 1.045 134 S CB 0.138 63.308 63.200 -0.050 0.000 0.918 134 S HN 0.331 nan 8.310 nan 0.000 0.505 135 E N 3.276 123.490 120.200 0.024 0.000 2.110 135 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 135 E C 2.233 178.858 176.600 0.042 0.000 0.988 135 E CA 1.339 57.771 56.400 0.054 0.000 0.804 135 E CB -0.531 29.209 29.700 0.067 0.000 0.745 135 E HN 0.790 nan 8.360 nan 0.000 0.458 136 A N 1.401 124.234 122.820 0.022 0.000 1.940 136 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 136 A C 2.108 179.711 177.584 0.031 0.000 1.176 136 A CA 1.786 53.833 52.037 0.016 0.000 0.631 136 A CB -0.478 18.511 19.000 -0.018 0.000 0.814 136 A HN 0.279 nan 8.150 nan 0.000 0.446 137 E N -0.549 119.657 120.200 0.008 0.000 2.072 137 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 137 E C 1.842 178.470 176.600 0.048 0.000 0.985 137 E CA 1.226 57.636 56.400 0.018 0.000 0.801 137 E CB -0.181 29.497 29.700 -0.037 0.000 0.750 137 E HN 0.551 nan 8.360 nan 0.000 0.452 138 I N 1.208 121.801 120.570 0.037 0.000 2.127 138 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 138 I C 2.749 178.911 176.117 0.074 0.000 1.075 138 I CA 1.749 63.086 61.300 0.062 0.000 1.334 138 I CB -0.417 37.640 38.000 0.095 0.000 1.040 138 I HN 0.167 nan 8.210 nan 0.000 0.405 139 S N -0.887 114.861 115.700 0.081 0.000 2.383 139 S HA -0.292 4.177 4.470 -0.001 0.000 0.227 139 S C 2.155 176.804 174.600 0.082 0.000 1.026 139 S CA 1.514 59.760 58.200 0.076 0.000 0.981 139 S CB -0.705 62.541 63.200 0.075 0.000 0.818 139 S HN 0.586 nan 8.310 nan 0.000 0.472 140 H N 1.578 120.653 119.070 0.009 0.000 2.428 140 H HA 0.054 4.609 4.556 -0.001 0.000 0.296 140 H C 2.049 177.377 175.328 0.001 0.000 1.062 140 H CA 2.064 58.113 56.048 0.003 0.000 1.350 140 H CB 0.001 29.761 29.762 -0.004 0.000 1.403 140 H HN 0.707 nan 8.280 nan 0.000 0.533 141 T N -4.485 110.093 114.554 0.040 0.000 2.969 141 T HA 0.088 4.438 4.350 -0.001 0.000 0.258 141 T C 0.692 175.391 174.700 -0.001 0.000 0.962 141 T CA -0.001 62.097 62.100 -0.003 0.000 0.903 141 T CB 0.407 69.300 68.868 0.041 0.000 1.177 141 T HN 0.240 nan 8.240 nan 0.000 0.511 142 Q N 0.518 120.331 119.800 0.021 0.000 2.480 142 Q HA -0.150 4.190 4.340 -0.001 0.000 0.265 142 Q C -0.896 175.128 176.000 0.040 0.000 1.072 142 Q CA 1.040 56.865 55.803 0.036 0.000 1.018 142 Q CB -1.320 27.433 28.738 0.025 0.000 1.433 142 Q HN 0.697 nan 8.270 nan 0.000 0.513 143 K N -0.657 119.760 120.400 0.028 0.000 2.464 143 K HA 0.780 5.099 4.320 -0.001 0.000 0.253 143 K C -0.935 175.650 176.600 -0.025 0.000 0.933 143 K CA -0.076 56.215 56.287 0.006 0.000 0.801 143 K CB 2.142 34.634 32.500 -0.014 0.000 1.271 143 K HN 0.127 nan 8.250 nan 0.000 0.430 144 A N 1.541 124.323 122.820 -0.063 0.000 2.343 144 A HA 0.576 4.895 4.320 -0.001 0.000 0.308 144 A C -0.914 176.508 177.584 -0.270 0.000 1.092 144 A CA -0.611 51.311 52.037 -0.192 0.000 0.751 144 A CB 1.207 20.067 19.000 -0.233 0.000 1.203 144 A HN 0.529 nan 8.150 nan 0.000 0.452 145 T N 3.564 117.940 114.554 -0.298 0.000 2.770 145 T HA 0.535 4.884 4.350 -0.001 0.000 0.283 145 T C -0.246 174.249 174.700 -0.342 0.000 0.988 145 T CA -0.152 61.776 62.100 -0.287 0.000 0.957 145 T CB 0.397 69.157 68.868 -0.181 0.000 0.930 145 T HN 0.445 nan 8.240 nan 0.000 0.443 146 L N 2.836 123.825 121.223 -0.390 0.000 2.379 146 L HA 0.739 5.079 4.340 -0.001 0.000 0.269 146 L C -0.052 176.804 176.870 -0.024 0.000 1.084 146 L CA -0.828 53.857 54.840 -0.258 0.000 0.802 146 L CB 0.641 42.527 42.059 -0.288 0.000 1.175 146 L HN 0.282 nan 8.230 nan 0.000 0.448 147 V N 0.604 120.629 119.914 0.186 0.000 2.604 147 V HA 0.403 4.522 4.120 -0.001 0.000 0.305 147 V C -0.806 175.571 176.094 0.472 0.000 1.043 147 V CA -0.596 61.889 62.300 0.308 0.000 0.888 147 V CB 1.974 33.914 31.823 0.196 0.000 0.995 147 V HN 0.934 nan 8.190 nan 0.000 0.429 148 c N 7.028 125.901 118.600 0.455 0.000 2.345 148 c HA 0.713 5.283 4.570 -0.001 0.000 0.323 148 c C -0.949 173.280 174.090 0.232 0.000 1.276 148 c CA -0.548 55.936 56.329 0.258 0.000 1.543 148 c CB 0.304 42.794 42.510 -0.034 0.000 2.211 148 c HN 0.749 nan 8.230 nan 0.000 0.493 149 L N 5.938 127.315 121.223 0.256 0.000 2.319 149 L HA 0.661 5.000 4.340 -0.001 0.000 0.281 149 L C 0.310 177.284 176.870 0.174 0.000 1.005 149 L CA 0.033 55.023 54.840 0.250 0.000 0.828 149 L CB 1.026 43.312 42.059 0.378 0.000 1.227 149 L HN 0.931 nan 8.230 nan 0.000 0.415 150 A N 3.464 126.389 122.820 0.175 0.000 2.276 150 A HA 0.815 5.135 4.320 -0.001 0.000 0.316 150 A C 0.015 177.814 177.584 0.357 0.000 1.229 150 A CA -0.251 51.905 52.037 0.199 0.000 0.851 150 A CB 0.646 19.708 19.000 0.103 0.000 1.165 150 A HN 0.738 nan 8.150 nan 0.000 0.513 151 T N -1.356 113.382 114.554 0.307 0.000 2.903 151 T HA 0.653 5.002 4.350 -0.001 0.000 0.299 151 T C 0.629 175.435 174.700 0.176 0.000 1.093 151 T CA 0.036 62.266 62.100 0.218 0.000 1.002 151 T CB 1.362 70.300 68.868 0.118 0.000 1.127 151 T HN 2.358 nan 8.240 nan 0.000 0.488 152 G N 1.145 109.956 108.800 0.018 0.000 2.148 152 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.254 152 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.254 152 G C -0.122 174.807 174.900 0.048 0.000 0.981 152 G CA 0.274 45.346 45.100 -0.047 0.000 0.670 152 G HN 1.401 nan 8.290 nan 0.000 0.528 153 F N -1.152 118.879 119.950 0.134 0.000 2.377 153 F HA 0.856 5.383 4.527 -0.001 0.000 0.328 153 F C -0.279 175.798 175.800 0.462 0.000 1.094 153 F CA -2.598 55.522 58.000 0.201 0.000 1.093 153 F CB 1.074 40.134 39.000 0.100 0.000 1.214 153 F HN 0.067 nan 8.300 nan 0.000 0.518 154 F N 4.228 124.517 119.950 0.564 0.000 2.605 154 F HA 0.541 5.068 4.527 -0.001 0.000 0.320 154 F C -2.691 173.453 175.800 0.574 0.000 1.159 154 F CA -2.143 56.183 58.000 0.543 0.000 0.999 154 F CB 2.100 41.350 39.000 0.416 0.000 1.258 154 F HN 0.376 nan 8.300 nan 0.000 0.464 155 P HA 0.134 nan 4.420 nan 0.000 0.323 155 P C -0.384 177.023 177.300 0.177 0.000 1.309 155 P CA 0.067 62.949 63.100 -0.364 0.000 0.739 155 P CB 0.622 32.032 31.700 -0.484 0.000 1.454 156 D N -2.065 118.315 120.400 -0.034 0.000 2.346 156 D HA -0.087 4.552 4.640 -0.001 0.000 0.248 156 D C -0.109 176.366 176.300 0.292 0.000 1.173 156 D CA 0.150 54.170 54.000 0.033 0.000 0.878 156 D CB -1.375 39.053 40.800 -0.619 0.000 0.919 156 D HN 0.448 nan 8.370 nan 0.000 0.513 157 H N 0.655 119.797 119.070 0.120 0.000 3.045 157 H HA 0.279 4.834 4.556 -0.001 0.000 0.254 157 H C 0.094 175.470 175.328 0.081 0.000 1.747 157 H CA -0.614 55.504 56.048 0.117 0.000 1.444 157 H CB 0.241 30.056 29.762 0.088 0.000 1.778 157 H HN 0.107 nan 8.280 nan 0.000 0.544 158 V N -0.242 119.740 119.914 0.114 0.000 2.914 158 V HA 0.512 4.632 4.120 -0.001 0.000 0.314 158 V C -0.361 175.740 176.094 0.010 0.000 1.084 158 V CA -1.135 61.131 62.300 -0.056 0.000 0.963 158 V CB 2.994 34.594 31.823 -0.372 0.000 1.025 158 V HN 0.433 nan 8.190 nan 0.000 0.432 159 E N 2.158 122.338 120.200 -0.033 0.000 2.244 159 E HA 0.558 4.907 4.350 -0.001 0.000 0.260 159 E C -1.496 175.092 176.600 -0.021 0.000 0.884 159 E CA -0.495 55.920 56.400 0.025 0.000 0.777 159 E CB 2.553 32.309 29.700 0.093 0.000 1.197 159 E HN 0.788 nan 8.360 nan 0.000 0.416 160 L N 3.204 124.425 121.223 -0.002 0.000 2.287 160 L HA 0.510 4.849 4.340 -0.001 0.000 0.287 160 L C -0.908 175.956 176.870 -0.009 0.000 1.022 160 L CA -0.193 54.623 54.840 -0.040 0.000 0.814 160 L CB 0.881 42.916 42.059 -0.041 0.000 1.217 160 L HN 0.559 nan 8.230 nan 0.000 0.420 161 S N 2.212 117.894 115.700 -0.031 0.000 2.536 161 S HA 0.560 5.030 4.470 -0.001 0.000 0.287 161 S C -1.356 173.225 174.600 -0.031 0.000 1.101 161 S CA -0.800 57.401 58.200 0.003 0.000 0.950 161 S CB 1.004 64.267 63.200 0.106 0.000 1.056 161 S HN 0.562 nan 8.310 nan 0.000 0.481 162 W N 1.161 122.413 121.300 -0.080 0.000 2.438 162 W HA 0.676 5.335 4.660 -0.001 0.000 0.324 162 W C -1.144 175.273 176.519 -0.171 0.000 1.119 162 W CA -0.083 57.259 57.345 -0.004 0.000 1.221 162 W CB 1.194 30.635 29.460 -0.032 0.000 1.253 162 W HN 0.685 nan 8.180 nan 0.000 0.555 163 W N 2.732 124.194 121.300 0.270 0.000 2.781 163 W HA 0.586 5.246 4.660 -0.001 0.000 0.333 163 W C -1.373 175.239 176.519 0.154 0.000 1.047 163 W CA -0.915 56.504 57.345 0.124 0.000 1.236 163 W CB 1.255 30.713 29.460 -0.003 0.000 1.394 163 W HN -0.184 nan 8.180 nan 0.000 0.466 164 V N 4.670 124.737 119.914 0.255 0.000 2.407 164 V HA 0.267 4.387 4.120 -0.001 0.000 0.291 164 V C -0.112 176.020 176.094 0.063 0.000 1.018 164 V CA -1.166 61.214 62.300 0.133 0.000 0.842 164 V CB 1.365 33.298 31.823 0.184 0.000 0.996 164 V HN 0.717 nan 8.190 nan 0.000 0.426 165 N N 3.993 122.666 118.700 -0.044 0.000 2.725 165 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 165 N C 1.118 176.630 175.510 0.005 0.000 1.103 165 N CA 1.590 54.617 53.050 -0.039 0.000 0.707 165 N CB -1.172 37.309 38.487 -0.009 0.000 1.043 165 N HN 1.566 nan 8.380 nan 0.000 0.553 166 G N -1.508 107.298 108.800 0.011 0.000 2.176 166 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.253 166 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.253 166 G C -0.055 175.058 174.900 0.355 0.000 0.979 166 G CA 0.729 45.884 45.100 0.091 0.000 0.641 166 G HN 0.511 nan 8.290 nan 0.000 0.530 167 K N 0.473 121.070 120.400 0.328 0.000 2.345 167 K HA 0.465 4.784 4.320 -0.001 0.000 0.255 167 K C -0.163 176.374 176.600 -0.105 0.000 0.934 167 K CA -0.701 55.703 56.287 0.194 0.000 0.801 167 K CB 2.021 34.569 32.500 0.081 0.000 1.137 167 K HN 0.244 nan 8.250 nan 0.000 0.424 168 E N 2.398 122.172 120.200 -0.711 0.000 2.384 168 E HA 0.132 4.481 4.350 -0.001 0.000 0.266 168 E C -0.767 175.525 176.600 -0.513 0.000 1.012 168 E CA -0.461 55.259 56.400 -1.133 0.000 0.901 168 E CB 0.785 29.630 29.700 -1.426 0.000 0.967 168 E HN 0.367 nan 8.360 nan 0.000 0.435 169 V N 2.247 121.885 119.914 -0.461 0.000 2.769 169 V HA 0.412 4.532 4.120 -0.001 0.000 0.312 169 V C -0.041 175.810 176.094 -0.405 0.000 1.061 169 V CA -0.518 61.621 62.300 -0.267 0.000 0.931 169 V CB 1.850 33.604 31.823 -0.115 0.000 1.010 169 V HN 0.842 nan 8.190 nan 0.000 0.433 170 H N 0.894 119.918 119.070 -0.077 0.000 3.400 170 H HA 0.306 4.861 4.556 -0.001 0.000 0.251 170 H C 1.089 176.381 175.328 -0.060 0.000 1.040 170 H CA 0.545 56.562 56.048 -0.051 0.000 1.175 170 H CB 1.179 30.912 29.762 -0.048 0.000 1.487 170 H HN 0.688 nan 8.280 nan 0.000 0.505 171 S N 0.139 115.853 115.700 0.025 0.000 2.510 171 S HA 0.315 4.785 4.470 -0.001 0.000 0.279 171 S C 1.330 175.877 174.600 -0.090 0.000 1.284 171 S CA 0.871 59.051 58.200 -0.032 0.000 1.059 171 S CB 0.089 63.257 63.200 -0.053 0.000 0.901 171 S HN 0.768 nan 8.310 nan 0.000 0.491 172 G N 3.109 111.857 108.800 -0.086 0.000 2.179 172 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 172 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 172 G C 0.109 174.912 174.900 -0.162 0.000 0.977 172 G CA 0.193 45.217 45.100 -0.127 0.000 0.641 172 G HN 0.901 nan 8.290 nan 0.000 0.533 173 V N 0.943 120.784 119.914 -0.120 0.000 2.498 173 V HA 0.579 4.699 4.120 -0.001 0.000 0.279 173 V C 0.795 176.891 176.094 0.003 0.000 1.048 173 V CA -0.011 62.228 62.300 -0.102 0.000 0.967 173 V CB 1.312 33.129 31.823 -0.010 0.000 0.988 173 V HN 1.112 nan 8.190 nan 0.000 0.473 174 C N 4.315 123.637 119.300 0.035 0.000 2.642 174 C HA 0.786 5.245 4.460 -0.001 0.000 0.344 174 C C -0.240 174.830 174.990 0.133 0.000 1.110 174 C CA -0.109 58.953 59.018 0.073 0.000 1.298 174 C CB 0.830 28.589 27.740 0.031 0.000 1.827 174 C HN 0.875 nan 8.230 nan 0.000 0.467 175 T N 4.094 118.729 114.554 0.135 0.000 2.887 175 T HA 0.451 4.800 4.350 -0.001 0.000 0.288 175 T C -0.906 173.860 174.700 0.109 0.000 1.021 175 T CA -0.143 62.045 62.100 0.147 0.000 1.000 175 T CB 1.373 70.334 68.868 0.155 0.000 1.034 175 T HN 0.763 nan 8.240 nan 0.000 0.467 176 D N 3.470 123.935 120.400 0.109 0.000 2.493 176 D HA 0.104 4.743 4.640 -0.001 0.000 0.240 176 D C -1.324 175.028 176.300 0.086 0.000 1.142 176 D CA -1.341 52.715 54.000 0.094 0.000 0.872 176 D CB 0.965 41.828 40.800 0.105 0.000 1.173 176 D HN 0.220 nan 8.370 nan 0.000 0.467 177 P HA -0.088 nan 4.420 nan 0.000 0.217 177 P C 0.074 177.411 177.300 0.062 0.000 1.150 177 P CA 1.162 64.298 63.100 0.059 0.000 0.832 177 P CB 0.430 32.157 31.700 0.046 0.000 0.787 178 Q N -1.069 118.773 119.800 0.070 0.000 2.347 178 Q HA 0.393 4.732 4.340 -0.001 0.000 0.271 178 Q C -2.580 173.482 176.000 0.104 0.000 1.064 178 Q CA -2.285 53.561 55.803 0.072 0.000 0.800 178 Q CB 1.343 30.119 28.738 0.062 0.000 1.304 178 Q HN -0.013 nan 8.270 nan 0.000 0.438 179 P HA 0.103 nan 4.420 nan 0.000 0.270 179 P C -0.669 176.763 177.300 0.219 0.000 1.227 179 P CA -0.272 62.944 63.100 0.194 0.000 0.788 179 P CB 0.479 32.286 31.700 0.179 0.000 0.926 180 L N 0.280 121.650 121.223 0.246 0.000 2.346 180 L HA 0.446 4.785 4.340 -0.001 0.000 0.276 180 L C -0.357 176.618 176.870 0.176 0.000 1.006 180 L CA -0.869 54.087 54.840 0.193 0.000 0.817 180 L CB 1.376 43.502 42.059 0.111 0.000 1.272 180 L HN 0.149 nan 8.230 nan 0.000 0.421 181 K N 3.352 123.799 120.400 0.077 0.000 2.379 181 K HA 0.058 4.377 4.320 -0.001 0.000 0.284 181 K C 0.474 177.003 176.600 -0.117 0.000 1.044 181 K CA 0.121 56.308 56.287 -0.167 0.000 0.974 181 K CB 1.026 33.432 32.500 -0.156 0.000 0.962 181 K HN 0.694 nan 8.250 nan 0.000 0.474 182 E N 2.096 122.195 120.200 -0.168 0.000 2.106 182 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 182 E C -0.092 176.453 176.600 -0.092 0.000 0.984 182 E CA 1.095 57.430 56.400 -0.108 0.000 0.806 182 E CB 0.290 29.918 29.700 -0.121 0.000 0.750 182 E HN 0.453 nan 8.360 nan 0.000 0.458 183 Q N -0.104 119.628 119.800 -0.113 0.000 2.700 183 Q HA 0.142 4.481 4.340 -0.001 0.000 0.249 183 Q C -2.175 173.781 176.000 -0.072 0.000 1.033 183 Q CA -1.600 54.154 55.803 -0.081 0.000 0.804 183 Q CB 1.535 30.226 28.738 -0.080 0.000 1.164 183 Q HN 0.037 nan 8.270 nan 0.000 0.500 184 P HA -0.186 nan 4.420 nan 0.000 0.216 184 P C 0.467 177.756 177.300 -0.017 0.000 1.150 184 P CA 1.093 64.175 63.100 -0.031 0.000 0.843 184 P CB 0.310 32.003 31.700 -0.013 0.000 0.787 185 A N -1.168 121.642 122.820 -0.017 0.000 2.988 185 A HA 0.403 4.722 4.320 -0.001 0.000 0.288 185 A C 0.025 177.603 177.584 -0.010 0.000 1.385 185 A CA -0.064 51.969 52.037 -0.008 0.000 1.001 185 A CB -1.115 17.881 19.000 -0.006 0.000 1.071 185 A HN 0.184 nan 8.150 nan 0.000 0.608 186 L N -0.133 121.081 121.223 -0.016 0.000 2.516 186 L HA 0.317 4.657 4.340 -0.001 0.000 0.267 186 L C -1.023 175.843 176.870 -0.005 0.000 0.957 186 L CA -0.597 54.233 54.840 -0.017 0.000 0.860 186 L CB 1.847 43.885 42.059 -0.035 0.000 1.265 186 L HN 0.396 nan 8.230 nan 0.000 0.403 187 N N 2.832 121.540 118.700 0.012 0.000 2.458 187 N HA 0.095 4.835 4.740 -0.001 0.000 0.258 187 N C -0.663 174.872 175.510 0.043 0.000 1.219 187 N CA 0.194 53.269 53.050 0.042 0.000 0.902 187 N CB 0.229 38.742 38.487 0.043 0.000 1.076 187 N HN 0.546 nan 8.380 nan 0.000 0.455 188 D N -0.172 120.305 120.400 0.129 0.000 2.708 188 D HA -0.168 4.471 4.640 -0.001 0.000 0.236 188 D C -0.445 175.881 176.300 0.042 0.000 1.146 188 D CA 0.754 54.876 54.000 0.203 0.000 0.662 188 D CB -1.317 39.472 40.800 -0.020 0.000 1.059 188 D HN 0.515 nan 8.370 nan 0.000 0.428 189 S N -0.962 114.751 115.700 0.022 0.000 2.592 189 S HA 0.507 4.977 4.470 -0.001 0.000 0.271 189 S C 0.647 175.189 174.600 -0.097 0.000 1.326 189 S CA -0.759 57.385 58.200 -0.095 0.000 1.024 189 S CB 1.688 64.794 63.200 -0.156 0.000 0.921 189 S HN 0.240 nan 8.310 nan 0.000 0.527 190 R N 0.529 120.958 120.500 -0.118 0.000 2.615 190 R HA 0.391 4.731 4.340 -0.001 0.000 0.270 190 R C -0.831 175.246 176.300 -0.373 0.000 1.081 190 R CA -0.196 55.855 56.100 -0.082 0.000 1.154 190 R CB 0.274 30.503 30.300 -0.119 0.000 1.063 190 R HN 0.671 nan 8.270 nan 0.000 0.519 191 Y N -0.482 119.557 120.300 -0.435 0.000 2.568 191 Y HA 0.630 5.179 4.550 -0.001 0.000 0.327 191 Y C 0.271 175.666 175.900 -0.842 0.000 1.163 191 Y CA -0.681 57.017 58.100 -0.669 0.000 1.219 191 Y CB 1.774 39.745 38.460 -0.814 0.000 1.308 191 Y HN 0.609 nan 8.280 nan 0.000 0.503 192 A N 1.330 124.040 122.820 -0.182 0.000 2.454 192 A HA 0.819 5.139 4.320 -0.001 0.000 0.302 192 A C -2.251 175.539 177.584 0.343 0.000 1.079 192 A CA -0.654 51.442 52.037 0.098 0.000 0.731 192 A CB 1.666 20.715 19.000 0.082 0.000 1.299 192 A HN 0.590 nan 8.150 nan 0.000 0.413 193 L N 1.212 122.700 121.223 0.442 0.000 2.464 193 L HA 0.720 5.059 4.340 -0.001 0.000 0.266 193 L C 0.002 177.001 176.870 0.215 0.000 0.965 193 L CA 0.193 55.226 54.840 0.321 0.000 0.833 193 L CB 2.152 44.407 42.059 0.327 0.000 1.296 193 L HN 1.021 nan 8.230 nan 0.000 0.405 194 S N 2.698 118.501 115.700 0.172 0.000 2.648 194 S HA 0.970 5.439 4.470 -0.001 0.000 0.305 194 S C -0.574 174.127 174.600 0.169 0.000 1.094 194 S CA -0.340 57.956 58.200 0.160 0.000 0.983 194 S CB 1.904 65.181 63.200 0.129 0.000 1.101 194 S HN 0.889 nan 8.310 nan 0.000 0.514 195 S N 0.217 116.050 115.700 0.221 0.000 2.565 195 S HA 0.685 5.154 4.470 -0.001 0.000 0.269 195 S C -1.910 172.917 174.600 0.377 0.000 1.153 195 S CA -0.960 57.423 58.200 0.305 0.000 0.835 195 S CB 1.158 64.598 63.200 0.400 0.000 1.122 195 S HN 0.965 nan 8.310 nan 0.000 0.462 196 R N 1.428 122.095 120.500 0.278 0.000 2.698 196 R HA 0.742 5.082 4.340 -0.001 0.000 0.275 196 R C -1.885 174.274 176.300 -0.235 0.000 1.001 196 R CA -1.026 55.113 56.100 0.066 0.000 0.896 196 R CB 1.506 31.808 30.300 0.004 0.000 1.218 196 R HN 0.449 nan 8.270 nan 0.000 0.462 197 L N 1.180 122.076 121.223 -0.544 0.000 2.446 197 L HA 0.470 4.809 4.340 -0.001 0.000 0.268 197 L C -0.964 175.632 176.870 -0.457 0.000 0.975 197 L CA -0.466 53.945 54.840 -0.715 0.000 0.848 197 L CB 1.752 42.963 42.059 -1.413 0.000 1.225 197 L HN 0.630 nan 8.230 nan 0.000 0.410 198 R N 4.126 124.448 120.500 -0.298 0.000 2.229 198 R HA 0.762 5.101 4.340 -0.001 0.000 0.328 198 R C -0.876 175.316 176.300 -0.179 0.000 1.009 198 R CA -0.421 55.550 56.100 -0.214 0.000 0.864 198 R CB 1.064 31.275 30.300 -0.147 0.000 1.085 198 R HN 0.635 nan 8.270 nan 0.000 0.453 199 V N 0.848 120.678 119.914 -0.140 0.000 3.046 199 V HA 0.617 4.737 4.120 -0.001 0.000 0.316 199 V C 0.140 176.247 176.094 0.022 0.000 1.104 199 V CA -1.051 61.208 62.300 -0.067 0.000 1.006 199 V CB 1.744 33.609 31.823 0.070 0.000 1.058 199 V HN 0.860 nan 8.190 nan 0.000 0.440 200 S N 1.455 117.197 115.700 0.070 0.000 2.580 200 S HA 0.429 4.899 4.470 -0.001 0.000 0.266 200 S C 1.414 176.140 174.600 0.210 0.000 1.354 200 S CA 0.205 58.477 58.200 0.120 0.000 1.008 200 S CB 0.909 64.185 63.200 0.127 0.000 0.898 200 S HN 1.994 nan 8.310 nan 0.000 0.555 201 A N 1.634 124.556 122.820 0.170 0.000 1.933 201 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 201 A C 2.472 180.211 177.584 0.258 0.000 1.175 201 A CA 2.096 54.261 52.037 0.214 0.000 0.628 201 A CB -1.914 17.174 19.000 0.148 0.000 0.814 201 A HN 1.205 nan 8.150 nan 0.000 0.444 202 T N -3.932 110.750 114.554 0.214 0.000 2.896 202 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 202 T C 1.721 176.555 174.700 0.223 0.000 1.050 202 T CA 1.265 63.473 62.100 0.180 0.000 1.140 202 T CB -0.485 68.466 68.868 0.138 0.000 0.877 202 T HN 0.273 nan 8.240 nan 0.000 0.457 203 F N 0.918 120.969 119.950 0.168 0.000 2.134 203 F HA 0.057 4.584 4.527 -0.001 0.000 0.299 203 F C 2.295 178.311 175.800 0.360 0.000 1.097 203 F CA 1.291 59.424 58.000 0.222 0.000 1.264 203 F CB -0.301 38.835 39.000 0.227 0.000 1.001 203 F HN 0.331 nan 8.300 nan 0.000 0.479 204 W N 1.158 122.672 121.300 0.356 0.000 2.418 204 W HA -0.160 4.500 4.660 -0.000 0.000 0.292 204 W C 1.498 178.127 176.519 0.183 0.000 1.213 204 W CA 1.206 58.706 57.345 0.257 0.000 1.283 204 W CB -0.528 28.955 29.460 0.038 0.000 1.119 204 W HN 0.125 nan 8.180 nan 0.000 0.542 205 Q N 0.550 120.307 119.800 -0.073 0.000 2.482 205 Q HA -0.103 4.236 4.340 -0.001 0.000 0.209 205 Q C 0.390 176.277 176.000 -0.189 0.000 0.961 205 Q CA 0.249 55.918 55.803 -0.222 0.000 0.945 205 Q CB -0.312 28.418 28.738 -0.013 0.000 1.012 205 Q HN 0.000 nan 8.270 nan 0.000 0.515 206 N N 1.554 120.162 118.700 -0.153 0.000 2.401 206 N HA 0.030 4.770 4.740 -0.001 0.000 0.255 206 N C -1.882 173.534 175.510 -0.157 0.000 1.110 206 N CA -1.959 51.001 53.050 -0.151 0.000 0.949 206 N CB 1.112 39.490 38.487 -0.183 0.000 1.110 206 N HN -0.069 nan 8.380 nan 0.000 0.490 207 P HA -0.086 nan 4.420 nan 0.000 0.225 207 P C 0.570 177.882 177.300 0.020 0.000 1.148 207 P CA 0.897 63.953 63.100 -0.074 0.000 0.779 207 P CB 0.392 32.033 31.700 -0.099 0.000 0.780 208 R N -0.811 119.679 120.500 -0.017 0.000 2.313 208 R HA 0.097 4.437 4.340 -0.001 0.000 0.199 208 R C 0.133 176.461 176.300 0.048 0.000 0.958 208 R CA 0.031 56.154 56.100 0.038 0.000 1.047 208 R CB -0.254 30.034 30.300 -0.019 0.000 0.955 208 R HN 0.189 nan 8.270 nan 0.000 0.481 209 N N 0.728 119.386 118.700 -0.070 0.000 2.426 209 N HA 0.037 4.776 4.740 -0.001 0.000 0.275 209 N C -1.190 174.077 175.510 -0.407 0.000 1.019 209 N CA -0.141 52.702 53.050 -0.344 0.000 0.941 209 N CB 1.175 39.251 38.487 -0.686 0.000 1.123 209 N HN 0.195 nan 8.380 nan 0.000 0.486 210 H N 1.962 120.643 119.070 -0.648 0.000 2.519 210 H HA 0.344 4.899 4.556 -0.001 0.000 0.316 210 H C -0.962 173.982 175.328 -0.639 0.000 1.065 210 H CA -0.646 54.882 56.048 -0.867 0.000 1.264 210 H CB 0.357 29.608 29.762 -0.851 0.000 1.413 210 H HN 0.324 nan 8.280 nan 0.000 0.465 211 F N 4.850 124.848 119.950 0.081 0.000 2.347 211 F HA 0.362 4.888 4.527 -0.001 0.000 0.366 211 F C 0.258 176.268 175.800 0.350 0.000 1.107 211 F CA -0.690 57.498 58.000 0.313 0.000 1.058 211 F CB 1.032 40.249 39.000 0.361 0.000 1.236 211 F HN 0.395 nan 8.300 nan 0.000 0.456 212 R N 2.672 123.487 120.500 0.525 0.000 2.494 212 R HA 0.635 4.975 4.340 -0.001 0.000 0.305 212 R C -1.458 174.932 176.300 0.150 0.000 0.959 212 R CA -0.527 55.749 56.100 0.293 0.000 0.864 212 R CB 1.499 31.886 30.300 0.145 0.000 1.159 212 R HN 0.805 nan 8.270 nan 0.000 0.446 213 c N 4.597 123.091 118.600 -0.176 0.000 2.273 213 c HA 0.380 4.950 4.570 -0.001 0.000 0.328 213 c C -0.302 173.606 174.090 -0.303 0.000 1.275 213 c CA -0.298 55.671 56.329 -0.600 0.000 1.704 213 c CB 0.804 42.775 42.510 -0.898 0.000 2.326 213 c HN 0.891 nan 8.230 nan 0.000 0.517 214 Q N 4.578 124.248 119.800 -0.216 0.000 2.316 214 Q HA 0.703 5.043 4.340 -0.001 0.000 0.264 214 Q C -1.628 174.291 176.000 -0.136 0.000 0.987 214 Q CA -0.463 55.267 55.803 -0.122 0.000 0.852 214 Q CB 1.654 30.387 28.738 -0.009 0.000 1.287 214 Q HN 0.689 nan 8.270 nan 0.000 0.448 215 V N 3.927 123.756 119.914 -0.143 0.000 2.407 215 V HA 0.217 4.336 4.120 -0.001 0.000 0.291 215 V C -0.676 175.326 176.094 -0.154 0.000 1.018 215 V CA -0.796 61.415 62.300 -0.150 0.000 0.842 215 V CB 1.525 33.242 31.823 -0.176 0.000 0.996 215 V HN 0.785 nan 8.190 nan 0.000 0.426 216 Q N 4.175 123.869 119.800 -0.176 0.000 2.294 216 Q HA 0.445 4.785 4.340 -0.001 0.000 0.257 216 Q C -1.300 174.472 176.000 -0.381 0.000 0.955 216 Q CA -0.025 55.601 55.803 -0.295 0.000 0.936 216 Q CB 1.069 29.606 28.738 -0.335 0.000 1.188 216 Q HN 0.596 nan 8.270 nan 0.000 0.420 217 F N 4.722 124.365 119.950 -0.512 0.000 2.443 217 F HA 0.491 5.017 4.527 -0.001 0.000 0.335 217 F C -1.570 173.914 175.800 -0.528 0.000 1.104 217 F CA -0.870 56.875 58.000 -0.425 0.000 1.013 217 F CB 0.892 39.748 39.000 -0.240 0.000 1.136 217 F HN 0.543 nan 8.300 nan 0.000 0.470 218 Y N 5.204 124.961 120.300 -0.904 0.000 2.402 218 Y HA 0.588 5.137 4.550 -0.001 0.000 0.332 218 Y C 0.547 175.791 175.900 -1.093 0.000 0.960 218 Y CA -0.408 57.238 58.100 -0.757 0.000 1.228 218 Y CB 1.185 39.344 38.460 -0.501 0.000 1.120 218 Y HN 0.768 nan 8.280 nan 0.000 0.491 219 G N 1.970 110.338 108.800 -0.720 0.000 3.286 219 G HA2 0.538 4.497 3.960 -0.001 0.000 0.166 219 G HA3 0.538 4.497 3.960 -0.001 0.000 0.166 219 G C -0.309 174.516 174.900 -0.126 0.000 1.155 219 G CA -0.921 43.935 45.100 -0.407 0.000 0.871 219 G HN 0.403 nan 8.290 nan 0.000 0.637 220 L N -0.373 120.813 121.223 -0.061 0.000 2.475 220 L HA 0.531 4.871 4.340 -0.001 0.000 0.212 220 L C 0.850 177.691 176.870 -0.048 0.000 1.204 220 L CA 0.136 54.942 54.840 -0.056 0.000 0.843 220 L CB 0.438 42.440 42.059 -0.095 0.000 1.360 220 L HN 0.661 nan 8.230 nan 0.000 0.527 221 S N -1.086 114.595 115.700 -0.032 0.000 3.052 221 S HA -0.137 4.332 4.470 -0.001 0.000 0.831 221 S C 0.150 174.749 174.600 -0.002 0.000 0.941 221 S CA -0.095 58.094 58.200 -0.019 0.000 1.352 221 S CB -0.301 62.883 63.200 -0.025 0.000 0.958 221 S HN 0.883 nan 8.310 nan 0.000 0.243 222 E N 1.052 121.254 120.200 0.003 0.000 2.472 222 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 222 E C 0.869 177.475 176.600 0.010 0.000 1.033 222 E CA 0.632 57.033 56.400 0.002 0.000 0.886 222 E CB 0.056 29.758 29.700 0.003 0.000 0.944 222 E HN 0.507 nan 8.360 nan 0.000 0.492 223 N N 0.919 119.628 118.700 0.015 0.000 2.308 223 N HA -0.046 4.693 4.740 -0.001 0.000 0.224 223 N C -0.478 175.058 175.510 0.044 0.000 1.024 223 N CA 0.405 53.471 53.050 0.026 0.000 1.118 223 N CB -0.204 38.296 38.487 0.021 0.000 1.399 223 N HN -0.058 nan 8.380 nan 0.000 0.594 224 D N 2.033 122.463 120.400 0.050 0.000 3.163 224 D HA -0.192 4.447 4.640 -0.001 0.000 0.207 224 D C -0.356 176.026 176.300 0.137 0.000 1.209 224 D CA 0.593 54.642 54.000 0.083 0.000 0.905 224 D CB -0.649 40.193 40.800 0.070 0.000 0.832 224 D HN 0.425 nan 8.370 nan 0.000 0.387 225 E N 0.937 121.210 120.200 0.121 0.000 2.765 225 E HA -0.066 4.284 4.350 -0.001 0.000 0.256 225 E C -0.489 176.258 176.600 0.245 0.000 0.935 225 E CA 0.425 56.905 56.400 0.134 0.000 0.954 225 E CB 0.491 30.234 29.700 0.071 0.000 0.908 225 E HN 0.486 nan 8.360 nan 0.000 0.500 226 W N 5.655 126.950 121.300 -0.008 0.000 2.499 226 W HA 0.181 4.840 4.660 -0.001 0.000 0.320 226 W C -0.883 175.628 176.519 -0.013 0.000 1.010 226 W CA -0.624 56.712 57.345 -0.013 0.000 1.267 226 W CB 1.472 30.925 29.460 -0.013 0.000 1.316 226 W HN 0.570 nan 8.180 nan 0.000 0.431 227 T N 1.740 116.044 114.554 -0.417 0.000 3.438 227 T HA 0.331 4.681 4.350 -0.001 0.000 0.244 227 T C -0.243 174.158 174.700 -0.497 0.000 1.269 227 T CA -0.319 61.585 62.100 -0.327 0.000 1.371 227 T CB 0.735 69.488 68.868 -0.191 0.000 1.002 227 T HN 0.338 nan 8.240 nan 0.000 0.637 228 Q N 0.538 119.908 119.800 -0.717 0.000 2.495 228 Q HA 0.423 4.763 4.340 -0.001 0.000 0.283 228 Q C -0.164 175.735 176.000 -0.169 0.000 1.097 228 Q CA -0.629 54.844 55.803 -0.550 0.000 0.836 228 Q CB 2.057 30.249 28.738 -0.910 0.000 1.426 228 Q HN 0.207 nan 8.270 nan 0.000 0.459 229 D N 0.258 120.619 120.400 -0.064 0.000 2.144 229 D HA -0.050 4.590 4.640 -0.001 0.000 0.207 229 D C 0.507 176.871 176.300 0.106 0.000 0.970 229 D CA 0.788 54.802 54.000 0.023 0.000 0.853 229 D CB 0.129 40.936 40.800 0.012 0.000 1.007 229 D HN 0.368 nan 8.370 nan 0.000 0.469 230 R N 1.019 121.611 120.500 0.154 0.000 2.738 230 R HA 0.467 4.807 4.340 -0.001 0.000 0.268 230 R C 0.056 176.531 176.300 0.291 0.000 1.062 230 R CA -0.545 55.673 56.100 0.197 0.000 1.158 230 R CB 0.391 30.812 30.300 0.201 0.000 1.046 230 R HN -0.048 nan 8.270 nan 0.000 0.493 231 A N 2.032 124.950 122.820 0.163 0.000 2.555 231 A HA 0.002 4.321 4.320 -0.001 0.000 0.233 231 A C 0.068 177.620 177.584 -0.053 0.000 1.060 231 A CA -0.106 51.983 52.037 0.087 0.000 0.759 231 A CB 0.096 19.104 19.000 0.015 0.000 0.995 231 A HN 0.794 nan 8.150 nan 0.000 0.506 232 K N 3.115 123.352 120.400 -0.271 0.000 2.436 232 K HA 0.119 4.438 4.320 -0.001 0.000 0.282 232 K C -2.008 174.243 176.600 -0.581 0.000 1.044 232 K CA -1.227 54.520 56.287 -0.900 0.000 1.028 232 K CB 0.411 32.544 32.500 -0.612 0.000 0.919 232 K HN 0.425 nan 8.250 nan 0.000 0.474 233 P HA -0.026 nan 4.420 nan 0.000 0.231 233 P C 0.014 177.260 177.300 -0.090 0.000 1.756 233 P CA -0.200 62.725 63.100 -0.292 0.000 0.990 233 P CB -0.446 31.085 31.700 -0.281 0.000 1.973 234 V N -1.045 118.802 119.914 -0.113 0.000 3.319 234 V HA 0.234 4.353 4.120 -0.001 0.000 0.303 234 V C 0.720 176.850 176.094 0.059 0.000 1.094 234 V CA -0.299 61.973 62.300 -0.047 0.000 1.106 234 V CB -0.721 31.059 31.823 -0.071 0.000 1.099 234 V HN 0.132 nan 8.190 nan 0.000 0.476 235 T N 4.080 118.629 114.554 -0.009 0.000 2.831 235 T HA 0.359 4.708 4.350 -0.001 0.000 0.291 235 T C -0.011 174.673 174.700 -0.028 0.000 0.981 235 T CA 0.508 62.576 62.100 -0.053 0.000 1.174 235 T CB -0.548 68.285 68.868 -0.059 0.000 0.929 235 T HN 1.033 nan 8.240 nan 0.000 0.532 236 Q N 1.823 121.617 119.800 -0.011 0.000 2.522 236 Q HA 0.620 4.960 4.340 -0.001 0.000 0.285 236 Q C -1.853 174.106 176.000 -0.068 0.000 0.982 236 Q CA -1.130 54.656 55.803 -0.029 0.000 0.805 236 Q CB 1.033 29.772 28.738 0.002 0.000 1.457 236 Q HN 0.431 nan 8.270 nan 0.000 0.394 237 I N 0.936 121.451 120.570 -0.092 0.000 2.377 237 I HA 0.534 4.704 4.170 -0.001 0.000 0.293 237 I C -0.714 175.342 176.117 -0.101 0.000 0.987 237 I CA -0.799 60.432 61.300 -0.114 0.000 1.185 237 I CB 1.907 39.828 38.000 -0.132 0.000 1.341 237 I HN 0.446 nan 8.210 nan 0.000 0.455 238 V N 4.542 124.391 119.914 -0.108 0.000 2.495 238 V HA 0.643 4.763 4.120 -0.001 0.000 0.298 238 V C -0.092 175.935 176.094 -0.111 0.000 1.031 238 V CA -0.372 61.868 62.300 -0.100 0.000 0.871 238 V CB 1.717 33.483 31.823 -0.096 0.000 0.988 238 V HN 0.845 nan 8.190 nan 0.000 0.432 239 S N 2.063 117.703 115.700 -0.100 0.000 2.638 239 S HA 0.968 5.437 4.470 -0.001 0.000 0.302 239 S C -0.400 174.151 174.600 -0.082 0.000 1.096 239 S CA -0.492 57.645 58.200 -0.106 0.000 0.953 239 S CB 2.095 65.229 63.200 -0.109 0.000 1.107 239 S HN 1.223 nan 8.310 nan 0.000 0.503 240 A N 1.436 124.206 122.820 -0.084 0.000 2.547 240 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 240 A C -1.016 176.554 177.584 -0.024 0.000 1.056 240 A CA -0.854 51.147 52.037 -0.060 0.000 0.688 240 A CB 1.274 20.221 19.000 -0.089 0.000 1.282 240 A HN 0.843 nan 8.150 nan 0.000 0.400 241 E N 0.600 120.804 120.200 0.007 0.000 2.423 241 E HA 0.880 5.229 4.350 -0.001 0.000 0.269 241 E C -0.561 176.052 176.600 0.022 0.000 0.948 241 E CA -1.052 55.365 56.400 0.029 0.000 0.802 241 E CB 2.221 31.918 29.700 -0.005 0.000 1.339 241 E HN 1.538 nan 8.360 nan 0.000 0.445 242 A N 0.307 123.132 122.820 0.009 0.000 2.574 242 A HA 0.558 4.877 4.320 -0.001 0.000 0.297 242 A C -2.221 175.384 177.584 0.035 0.000 1.062 242 A CA -0.865 51.258 52.037 0.142 0.000 0.686 242 A CB 0.787 20.005 19.000 0.363 0.000 1.285 242 A HN 0.580 nan 8.150 nan 0.000 0.403 243 W N 0.781 122.160 121.300 0.132 0.000 2.570 243 W HA 0.558 5.218 4.660 -0.001 0.000 0.337 243 W C 0.928 177.351 176.519 -0.161 0.000 1.067 243 W CA 0.065 57.413 57.345 0.005 0.000 1.229 243 W CB 1.696 31.094 29.460 -0.103 0.000 1.355 243 W HN 1.079 nan 8.180 nan 0.000 0.555 244 G N 2.254 111.052 108.800 -0.004 0.000 2.305 244 G HA2 0.234 4.193 3.960 -0.001 0.000 0.243 244 G HA3 0.234 4.193 3.960 -0.001 0.000 0.243 244 G C -0.601 173.964 174.900 -0.559 0.000 1.288 244 G CA -0.436 44.314 45.100 -0.582 0.000 0.901 244 G HN 0.479 nan 8.290 nan 0.000 0.516 245 R N 1.327 121.294 120.500 -0.888 0.000 2.460 245 R HA 0.580 4.920 4.340 -0.001 0.000 0.303 245 R C 0.345 176.486 176.300 -0.264 0.000 0.968 245 R CA -0.415 55.461 56.100 -0.373 0.000 0.889 245 R CB 1.347 31.563 30.300 -0.139 0.000 1.123 245 R HN 0.678 nan 8.270 nan 0.000 0.455 246 A N 2.599 125.342 122.820 -0.130 0.000 2.340 246 A HA 0.174 4.494 4.320 -0.001 0.000 0.268 246 A C -0.370 177.203 177.584 -0.019 0.000 1.100 246 A CA -0.434 51.559 52.037 -0.075 0.000 0.803 246 A CB 0.619 19.584 19.000 -0.058 0.000 1.043 246 A HN 0.798 nan 8.150 nan 0.000 0.488 247 D N 0.000 120.401 120.400 0.002 0.000 6.856 247 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 247 D CA 0.000 54.019 54.000 0.031 0.000 0.868 247 D CB 0.000 40.825 40.800 0.041 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683