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 2nw2_1_B 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 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 A N -0.071 122.770 122.820 0.035 0.000 2.460 2 A HA 0.588 4.915 4.320 0.012 0.000 0.258 2 A C 1.369 178.943 177.584 -0.016 0.000 1.300 2 A CA 1.026 53.075 52.037 0.019 0.000 0.913 2 A CB -0.659 18.375 19.000 0.057 0.000 1.031 2 A HN 1.125 nan 8.150 nan 0.000 0.512 3 G N -0.600 108.198 108.800 -0.002 0.000 2.217 3 G HA2 -0.219 3.748 3.960 0.012 0.000 0.246 3 G HA3 -0.219 3.748 3.960 0.012 0.000 0.246 3 G C 0.133 175.027 174.900 -0.009 0.000 0.990 3 G CA 0.218 45.308 45.100 -0.018 0.000 0.627 3 G HN 0.483 nan 8.290 nan 0.000 0.522 4 I N 2.625 123.201 120.570 0.009 0.000 2.342 4 I HA 0.504 4.681 4.170 0.012 0.000 0.291 4 I C 0.629 176.784 176.117 0.064 0.000 1.010 4 I CA 0.170 61.483 61.300 0.022 0.000 1.308 4 I CB 1.539 39.557 38.000 0.030 0.000 1.400 4 I HN 0.263 nan 8.210 nan 0.000 0.488 5 T N 2.464 117.075 114.554 0.094 0.000 2.861 5 T HA 0.518 4.875 4.350 0.012 0.000 0.287 5 T C -0.693 174.069 174.700 0.104 0.000 1.003 5 T CA -0.984 61.176 62.100 0.099 0.000 0.977 5 T CB 1.763 70.698 68.868 0.113 0.000 0.996 5 T HN 0.508 nan 8.240 nan 0.000 0.448 6 Q N 1.572 121.421 119.800 0.082 0.000 2.312 6 Q HA 0.669 5.016 4.340 0.012 0.000 0.263 6 Q C -0.732 175.314 176.000 0.077 0.000 0.995 6 Q CA -0.974 54.899 55.803 0.117 0.000 0.853 6 Q CB 2.158 30.970 28.738 0.122 0.000 1.300 6 Q HN 0.945 nan 8.270 nan 0.000 0.448 7 S N 1.221 116.979 115.700 0.097 0.000 2.575 7 S HA 0.655 5.133 4.470 0.012 0.000 0.278 7 S C -2.753 171.859 174.600 0.020 0.000 1.139 7 S CA -1.450 56.773 58.200 0.039 0.000 0.954 7 S CB 1.928 65.148 63.200 0.033 0.000 1.054 7 S HN 0.317 nan 8.310 nan 0.000 0.483 8 P HA 0.391 nan 4.420 nan 0.000 0.274 8 P C -0.067 177.174 177.300 -0.100 0.000 1.256 8 P CA -0.626 62.450 63.100 -0.040 0.000 0.795 8 P CB 0.917 32.596 31.700 -0.035 0.000 1.038 9 R N -0.847 119.552 120.500 -0.169 0.000 2.210 9 R HA 0.101 4.448 4.340 0.012 0.000 0.203 9 R C 0.209 176.082 176.300 -0.711 0.000 1.010 9 R CA 0.664 56.543 56.100 -0.368 0.000 1.008 9 R CB -0.166 29.921 30.300 -0.356 0.000 0.923 9 R HN 0.655 nan 8.270 nan 0.000 0.469 10 H N -0.849 118.003 119.070 -0.363 0.000 2.930 10 H HA 0.434 4.996 4.556 0.010 0.000 0.371 10 H C -1.225 174.019 175.328 -0.140 0.000 1.169 10 H CA -0.850 54.977 56.048 -0.368 0.000 1.157 10 H CB 2.060 31.494 29.762 -0.548 0.000 1.789 10 H HN -0.220 nan 8.280 nan 0.000 0.547 11 K N 1.812 122.270 120.400 0.095 0.000 2.557 11 K HA 0.586 4.913 4.320 0.012 0.000 0.257 11 K C -2.025 174.693 176.600 0.197 0.000 0.933 11 K CA -0.752 55.603 56.287 0.115 0.000 0.820 11 K CB 2.673 35.187 32.500 0.023 0.000 1.330 11 K HN 0.361 nan 8.250 nan 0.000 0.432 12 V N 2.977 122.966 119.914 0.124 0.000 2.588 12 V HA 0.766 4.893 4.120 0.012 0.000 0.304 12 V C -1.264 174.873 176.094 0.072 0.000 1.042 12 V CA 0.119 62.470 62.300 0.084 0.000 0.877 12 V CB 1.788 33.608 31.823 -0.006 0.000 0.996 12 V HN 0.929 nan 8.190 nan 0.000 0.425 13 T N 3.934 118.537 114.554 0.080 0.000 2.762 13 T HA 0.391 4.748 4.350 0.012 0.000 0.301 13 T C -1.205 173.544 174.700 0.081 0.000 1.299 13 T CA -0.415 61.728 62.100 0.071 0.000 1.005 13 T CB 1.905 70.799 68.868 0.044 0.000 1.377 13 T HN 0.905 nan 8.240 nan 0.000 0.504 14 E N 1.083 121.325 120.200 0.070 0.000 2.313 14 E HA 0.443 4.800 4.350 0.012 0.000 0.272 14 E C -0.058 176.569 176.600 0.046 0.000 1.038 14 E CA -0.557 55.883 56.400 0.067 0.000 0.863 14 E CB 0.897 30.634 29.700 0.061 0.000 1.060 14 E HN 0.768 nan 8.360 nan 0.000 0.402 15 T N 0.721 115.302 114.554 0.045 0.000 2.946 15 T HA 0.250 4.608 4.350 0.012 0.000 0.312 15 T C 1.110 175.818 174.700 0.014 0.000 1.066 15 T CA 0.143 62.260 62.100 0.028 0.000 1.138 15 T CB 0.720 69.604 68.868 0.028 0.000 1.014 15 T HN 0.809 nan 8.240 nan 0.000 0.544 16 G N 2.160 110.960 108.800 -0.000 0.000 2.217 16 G HA2 -0.245 3.723 3.960 0.012 0.000 0.246 16 G HA3 -0.245 3.723 3.960 0.012 0.000 0.246 16 G C 0.239 175.132 174.900 -0.011 0.000 0.990 16 G CA 0.030 45.125 45.100 -0.008 0.000 0.627 16 G HN 1.096 nan 8.290 nan 0.000 0.522 17 T N 3.589 118.139 114.554 -0.007 0.000 2.851 17 T HA 0.508 4.866 4.350 0.012 0.000 0.298 17 T C -2.256 172.427 174.700 -0.029 0.000 0.977 17 T CA -0.551 61.543 62.100 -0.010 0.000 1.126 17 T CB 1.820 70.689 68.868 0.002 0.000 0.916 17 T HN 0.123 nan 8.240 nan 0.000 0.529 18 P HA 0.370 nan 4.420 nan 0.000 0.276 18 P C -1.092 176.172 177.300 -0.060 0.000 1.230 18 P CA -0.386 62.684 63.100 -0.052 0.000 0.776 18 P CB 0.621 32.294 31.700 -0.045 0.000 0.888 19 V N 3.300 123.162 119.914 -0.087 0.000 2.638 19 V HA 0.438 4.566 4.120 0.012 0.000 0.306 19 V C -0.197 175.810 176.094 -0.146 0.000 1.052 19 V CA -0.314 61.922 62.300 -0.108 0.000 0.885 19 V CB 2.431 34.179 31.823 -0.125 0.000 0.999 19 V HN 0.441 nan 8.190 nan 0.000 0.424 20 T N 6.026 120.495 114.554 -0.143 0.000 2.812 20 T HA 0.649 5.006 4.350 0.012 0.000 0.282 20 T C -0.538 174.044 174.700 -0.196 0.000 0.990 20 T CA -0.341 61.655 62.100 -0.173 0.000 0.960 20 T CB 0.953 69.752 68.868 -0.115 0.000 0.948 20 T HN 0.366 nan 8.240 nan 0.000 0.438 21 L N 3.115 124.148 121.223 -0.317 0.000 2.309 21 L HA 0.632 4.980 4.340 0.012 0.000 0.282 21 L C 0.415 177.250 176.870 -0.059 0.000 1.036 21 L CA -0.966 53.705 54.840 -0.281 0.000 0.806 21 L CB 1.480 43.167 42.059 -0.620 0.000 1.220 21 L HN 0.384 nan 8.230 nan 0.000 0.429 22 R N 2.111 122.697 120.500 0.144 0.000 2.445 22 R HA 0.474 4.821 4.340 0.012 0.000 0.308 22 R C -1.329 175.214 176.300 0.405 0.000 0.961 22 R CA -0.421 55.833 56.100 0.256 0.000 0.862 22 R CB 1.655 32.037 30.300 0.137 0.000 1.144 22 R HN 0.741 nan 8.270 nan 0.000 0.447 23 c N 5.355 124.211 118.600 0.428 0.000 2.303 23 c HA 0.484 5.062 4.570 0.012 0.000 0.326 23 c C -0.734 173.471 174.090 0.192 0.000 1.285 23 c CA -0.347 56.099 56.329 0.196 0.000 1.675 23 c CB 0.377 42.823 42.510 -0.105 0.000 2.289 23 c HN 0.890 nan 8.230 nan 0.000 0.512 24 H N 5.127 124.230 119.070 0.055 0.000 2.538 24 H HA 0.530 5.093 4.556 0.012 0.000 0.353 24 H C -0.908 174.421 175.328 0.002 0.000 1.109 24 H CA -0.089 55.980 56.048 0.034 0.000 1.192 24 H CB 1.993 31.774 29.762 0.033 0.000 1.555 24 H HN 0.907 nan 8.280 nan 0.000 0.518 25 Q N 1.644 121.054 119.800 -0.650 0.000 2.458 25 Q HA 0.369 4.717 4.340 0.012 0.000 0.282 25 Q C -0.171 175.493 176.000 -0.561 0.000 1.106 25 Q CA -0.797 54.732 55.803 -0.457 0.000 0.814 25 Q CB 2.063 30.632 28.738 -0.282 0.000 1.425 25 Q HN 0.594 nan 8.270 nan 0.000 0.437 26 T N -3.421 110.953 114.554 -0.301 0.000 2.969 26 T HA 0.151 4.509 4.350 0.012 0.000 0.250 26 T C 0.694 175.270 174.700 -0.206 0.000 1.021 26 T CA -0.043 61.940 62.100 -0.195 0.000 1.003 26 T CB 0.164 68.981 68.868 -0.086 0.000 1.040 26 T HN 0.525 nan 8.240 nan 0.000 0.492 27 E N 1.875 121.890 120.200 -0.309 0.000 2.489 27 E HA 0.148 4.505 4.350 0.012 0.000 0.193 27 E C 0.604 177.004 176.600 -0.332 0.000 1.057 27 E CA -0.048 56.125 56.400 -0.379 0.000 0.866 27 E CB -0.375 28.952 29.700 -0.622 0.000 0.916 27 E HN 0.545 nan 8.360 nan 0.000 0.500 28 N N 1.111 119.667 118.700 -0.239 0.000 2.741 28 N HA -0.216 4.532 4.740 0.012 0.000 0.250 28 N C -0.975 174.527 175.510 -0.013 0.000 1.115 28 N CA 0.501 53.483 53.050 -0.114 0.000 0.724 28 N CB -2.096 36.351 38.487 -0.067 0.000 1.090 28 N HN 0.442 nan 8.380 nan 0.000 0.558 29 H N 0.007 119.038 119.070 -0.064 0.000 2.815 29 H HA 0.056 4.619 4.556 0.012 0.000 0.350 29 H C 1.545 176.853 175.328 -0.033 0.000 1.080 29 H CA -0.008 56.028 56.048 -0.020 0.000 1.433 29 H CB 0.869 30.633 29.762 0.004 0.000 1.432 29 H HN 0.209 nan 8.280 nan 0.000 0.592 30 R N 3.010 123.592 120.500 0.137 0.000 2.115 30 R HA -0.082 4.266 4.340 0.012 0.000 0.230 30 R C -0.410 175.781 176.300 -0.182 0.000 1.111 30 R CA 1.156 57.234 56.100 -0.037 0.000 0.976 30 R CB 0.213 30.488 30.300 -0.041 0.000 0.870 30 R HN 0.562 nan 8.270 nan 0.000 0.445 31 Y N 0.146 120.387 120.300 -0.098 0.000 2.360 31 Y HA 0.421 4.978 4.550 0.012 0.000 0.337 31 Y C 0.162 175.803 175.900 -0.431 0.000 1.039 31 Y CA -0.903 57.030 58.100 -0.277 0.000 1.109 31 Y CB 1.760 40.093 38.460 -0.212 0.000 1.201 31 Y HN -0.094 nan 8.280 nan 0.000 0.458 32 M N 3.049 122.269 119.600 -0.634 0.000 2.572 32 M HA 0.533 5.020 4.480 0.012 0.000 0.299 32 M C -1.801 174.012 176.300 -0.812 0.000 1.205 32 M CA -0.853 54.071 55.300 -0.628 0.000 0.876 32 M CB 2.802 35.059 32.600 -0.571 0.000 1.728 32 M HN 0.542 nan 8.290 nan 0.000 0.458 33 Y N -0.801 119.519 120.300 0.033 0.000 2.504 33 Y HA 0.476 5.034 4.550 0.013 0.000 0.344 33 Y C -1.544 174.463 175.900 0.179 0.000 1.023 33 Y CA -0.699 57.519 58.100 0.196 0.000 1.020 33 Y CB 1.623 40.127 38.460 0.074 0.000 1.282 33 Y HN 0.648 nan 8.280 nan 0.000 0.454 34 W N 2.538 124.083 121.300 0.410 0.000 2.532 34 W HA 0.634 5.301 4.660 0.011 0.000 0.321 34 W C -1.376 175.157 176.519 0.023 0.000 1.037 34 W CA -0.606 56.880 57.345 0.234 0.000 1.220 34 W CB 1.313 30.820 29.460 0.079 0.000 1.361 34 W HN 0.414 nan 8.180 nan 0.000 0.468 35 Y N 2.216 122.869 120.300 0.589 0.000 2.524 35 Y HA 0.580 5.138 4.550 0.014 0.000 0.344 35 Y C 0.257 176.342 175.900 0.308 0.000 1.012 35 Y CA -1.383 56.947 58.100 0.385 0.000 1.068 35 Y CB 1.850 40.535 38.460 0.375 0.000 1.249 35 Y HN 0.320 nan 8.280 nan 0.000 0.468 36 R N 1.149 121.794 120.500 0.243 0.000 2.711 36 R HA 0.618 4.965 4.340 0.012 0.000 0.284 36 R C -1.479 174.865 176.300 0.073 0.000 0.968 36 R CA -1.126 54.941 56.100 -0.057 0.000 0.924 36 R CB 2.032 32.110 30.300 -0.371 0.000 1.162 36 R HN 0.691 nan 8.270 nan 0.000 0.465 37 Q N 2.067 121.908 119.800 0.069 0.000 2.339 37 Q HA 0.248 4.596 4.340 0.012 0.000 0.268 37 Q C -1.498 174.540 176.000 0.062 0.000 1.027 37 Q CA -0.607 55.254 55.803 0.096 0.000 0.759 37 Q CB 1.691 30.529 28.738 0.167 0.000 1.244 37 Q HN 0.648 nan 8.270 nan 0.000 0.464 38 D N 5.030 125.472 120.400 0.070 0.000 2.342 38 D HA 0.365 5.012 4.640 0.012 0.000 0.243 38 D C -2.497 173.908 176.300 0.175 0.000 1.019 38 D CA -1.557 52.505 54.000 0.103 0.000 0.864 38 D CB 1.940 42.776 40.800 0.059 0.000 1.315 38 D HN 0.361 nan 8.370 nan 0.000 0.468 39 P HA 0.086 nan 4.420 nan 0.000 0.264 39 P C 0.876 178.241 177.300 0.109 0.000 1.183 39 P CA 0.598 63.764 63.100 0.111 0.000 0.763 39 P CB 0.421 32.179 31.700 0.097 0.000 0.807 40 G N 1.076 109.881 108.800 0.008 0.000 2.179 40 G HA2 -0.213 3.755 3.960 0.012 0.000 0.260 40 G HA3 -0.213 3.755 3.960 0.012 0.000 0.260 40 G C -0.090 174.611 174.900 -0.331 0.000 0.977 40 G CA -0.008 45.008 45.100 -0.141 0.000 0.641 40 G HN 0.697 nan 8.290 nan 0.000 0.533 41 H N -0.731 118.342 119.070 0.004 0.000 2.821 41 H HA 0.605 5.168 4.556 0.012 0.000 0.373 41 H C 0.854 176.171 175.328 -0.018 0.000 1.165 41 H CA 0.064 56.113 56.048 0.002 0.000 1.154 41 H CB 1.472 31.244 29.762 0.018 0.000 1.765 41 H HN 0.437 nan 8.280 nan 0.000 0.549 42 G N 0.598 109.458 108.800 0.101 0.000 2.621 42 G HA2 0.294 4.262 3.960 0.012 0.000 0.271 42 G HA3 0.294 4.262 3.960 0.012 0.000 0.271 42 G C -0.309 174.608 174.900 0.029 0.000 1.236 42 G CA -0.787 44.322 45.100 0.015 0.000 0.958 42 G HN 0.552 nan 8.290 nan 0.000 0.512 43 L N 0.166 121.352 121.223 -0.062 0.000 2.578 43 L HA 0.092 4.440 4.340 0.012 0.000 0.279 43 L C 0.923 177.894 176.870 0.169 0.000 1.227 43 L CA 0.666 55.494 54.840 -0.019 0.000 0.900 43 L CB 0.133 42.005 42.059 -0.310 0.000 1.144 43 L HN 0.396 nan 8.230 nan 0.000 0.496 44 R N 3.228 123.896 120.500 0.280 0.000 2.534 44 R HA 0.450 4.798 4.340 0.012 0.000 0.301 44 R C -0.989 175.483 176.300 0.286 0.000 0.961 44 R CA -1.157 55.096 56.100 0.254 0.000 0.871 44 R CB 1.997 32.357 30.300 0.100 0.000 1.170 44 R HN 0.332 nan 8.270 nan 0.000 0.446 45 L N 4.154 125.465 121.223 0.146 0.000 2.360 45 L HA 0.191 4.539 4.340 0.012 0.000 0.276 45 L C 0.519 177.344 176.870 -0.076 0.000 1.121 45 L CA 0.604 55.337 54.840 -0.179 0.000 0.845 45 L CB 0.527 42.479 42.059 -0.177 0.000 1.143 45 L HN 0.720 nan 8.230 nan 0.000 0.452 46 I N 3.572 124.087 120.570 -0.092 0.000 2.522 46 I HA 0.088 4.266 4.170 0.012 0.000 0.240 46 I C 0.425 176.423 176.117 -0.198 0.000 1.078 46 I CA 0.184 61.392 61.300 -0.153 0.000 1.422 46 I CB -0.079 37.766 38.000 -0.258 0.000 1.188 46 I HN 0.537 nan 8.210 nan 0.000 0.442 47 H N -1.431 117.745 119.070 0.176 0.000 3.008 47 H HA 0.433 4.996 4.556 0.012 0.000 0.354 47 H C -1.634 174.003 175.328 0.514 0.000 1.252 47 H CA -0.589 55.635 56.048 0.293 0.000 1.117 47 H CB 2.351 32.250 29.762 0.228 0.000 1.857 47 H HN 0.055 nan 8.280 nan 0.000 0.547 48 Y N -1.322 119.260 120.300 0.471 0.000 2.644 48 Y HA 0.635 5.193 4.550 0.012 0.000 0.338 48 Y C -0.974 174.945 175.900 0.031 0.000 1.119 48 Y CA -0.945 57.295 58.100 0.233 0.000 1.060 48 Y CB 1.796 40.333 38.460 0.129 0.000 1.294 48 Y HN 0.448 nan 8.280 nan 0.000 0.472 49 S N 0.687 116.125 115.700 -0.436 0.000 2.538 49 S HA 0.429 4.906 4.470 0.012 0.000 0.288 49 S C -1.104 173.266 174.600 -0.384 0.000 1.108 49 S CA -0.622 57.238 58.200 -0.566 0.000 0.971 49 S CB 0.466 63.099 63.200 -0.945 0.000 1.041 49 S HN 0.886 nan 8.310 nan 0.000 0.483 50 Y N 2.065 122.092 120.300 -0.455 0.000 2.681 50 Y HA 0.721 5.278 4.550 0.012 0.000 0.267 50 Y C 0.602 176.147 175.900 -0.592 0.000 1.166 50 Y CA -0.205 57.465 58.100 -0.717 0.000 1.209 50 Y CB 0.024 38.226 38.460 -0.431 0.000 1.161 50 Y HN 0.890 nan 8.280 nan 0.000 0.534 51 G N -0.563 107.881 108.800 -0.593 0.000 2.356 51 G HA2 0.216 4.184 3.960 0.012 0.000 0.300 51 G HA3 0.216 4.184 3.960 0.012 0.000 0.300 51 G C -1.702 172.971 174.900 -0.378 0.000 1.331 51 G CA -0.794 44.054 45.100 -0.421 0.000 0.905 51 G HN 0.072 nan 8.290 nan 0.000 0.587 52 V N 2.278 122.041 119.914 -0.252 0.000 2.540 52 V HA 0.233 4.361 4.120 0.012 0.000 0.297 52 V C 1.289 177.259 176.094 -0.207 0.000 1.024 52 V CA 1.069 63.256 62.300 -0.188 0.000 1.105 52 V CB 1.005 32.755 31.823 -0.122 0.000 0.938 52 V HN 0.934 nan 8.190 nan 0.000 0.482 53 K N 1.793 122.088 120.400 -0.176 0.000 3.274 53 K HA -0.172 4.155 4.320 0.012 0.000 0.300 53 K C -0.190 176.258 176.600 -0.253 0.000 1.230 53 K CA 1.017 57.206 56.287 -0.163 0.000 0.884 53 K CB -0.848 31.583 32.500 -0.115 0.000 1.242 53 K HN 0.831 nan 8.250 nan 0.000 0.467 54 D N 1.318 121.462 120.400 -0.426 0.000 2.453 54 D HA 0.251 4.899 4.640 0.012 0.000 0.238 54 D C 0.255 176.105 176.300 -0.748 0.000 1.088 54 D CA 0.049 53.594 54.000 -0.758 0.000 0.854 54 D CB 1.484 41.462 40.800 -1.370 0.000 1.076 54 D HN 0.235 nan 8.370 nan 0.000 0.533 55 T N -0.691 113.622 114.554 -0.402 0.000 2.896 55 T HA 0.697 5.054 4.350 0.012 0.000 0.297 55 T C -0.858 173.768 174.700 -0.123 0.000 1.108 55 T CA -0.789 61.169 62.100 -0.237 0.000 1.004 55 T CB 3.140 71.965 68.868 -0.072 0.000 1.159 55 T HN 0.039 nan 8.240 nan 0.000 0.499 56 D N -0.200 120.050 120.400 -0.250 0.000 2.583 56 D HA 0.383 5.031 4.640 0.012 0.000 0.248 56 D C -1.058 175.294 176.300 0.087 0.000 1.209 56 D CA -0.659 53.266 54.000 -0.124 0.000 0.848 56 D CB 2.490 43.175 40.800 -0.190 0.000 1.431 56 D HN 0.634 nan 8.370 nan 0.000 0.436 57 K N 0.194 120.726 120.400 0.220 0.000 2.185 57 K HA 0.606 4.933 4.320 0.012 0.000 0.271 57 K C 0.527 177.257 176.600 0.216 0.000 1.013 57 K CA -0.567 55.828 56.287 0.180 0.000 0.943 57 K CB 1.193 33.755 32.500 0.103 0.000 0.998 57 K HN 0.364 nan 8.250 nan 0.000 0.468 58 G N 0.467 109.319 108.800 0.088 0.000 2.671 58 G HA2 0.029 3.997 3.960 0.012 0.000 0.275 58 G HA3 0.029 3.997 3.960 0.012 0.000 0.275 58 G C 0.551 175.469 174.900 0.030 0.000 1.368 58 G CA -0.466 44.694 45.100 0.100 0.000 1.044 58 G HN 0.802 nan 8.290 nan 0.000 0.543 59 E N -1.541 118.682 120.200 0.038 0.000 2.160 59 E HA -0.169 4.189 4.350 0.012 0.000 0.195 59 E C 1.410 178.026 176.600 0.026 0.000 0.991 59 E CA 1.692 58.115 56.400 0.038 0.000 0.810 59 E CB -0.297 29.432 29.700 0.049 0.000 0.742 59 E HN 0.389 nan 8.360 nan 0.000 0.466 60 V N -0.074 119.845 119.914 0.008 0.000 2.804 60 V HA 0.248 4.375 4.120 0.012 0.000 0.360 60 V C 1.388 177.509 176.094 0.045 0.000 1.282 60 V CA 0.043 62.364 62.300 0.035 0.000 1.274 60 V CB 0.207 32.054 31.823 0.040 0.000 1.415 60 V HN 0.229 nan 8.190 nan 0.000 0.610 61 S N -0.753 114.923 115.700 -0.040 0.000 2.447 61 S HA -0.139 4.338 4.470 0.012 0.000 0.233 61 S C 0.886 175.582 174.600 0.160 0.000 1.006 61 S CA 1.024 59.137 58.200 -0.144 0.000 0.957 61 S CB -0.352 62.629 63.200 -0.365 0.000 0.773 61 S HN 0.807 nan 8.310 nan 0.000 0.507 65 Y N 0.761 121.110 120.300 0.083 0.000 2.545 65 Y HA 0.775 5.332 4.550 0.012 0.000 0.348 65 Y C 0.215 176.201 175.900 0.143 0.000 1.002 65 Y CA -0.896 57.257 58.100 0.087 0.000 1.039 65 Y CB 2.381 40.923 38.460 0.136 0.000 1.271 65 Y HN 0.025 nan 8.280 nan 0.000 0.467 66 S N 0.990 116.766 115.700 0.126 0.000 2.634 66 S HA 0.850 5.327 4.470 0.012 0.000 0.296 66 S C -1.003 173.443 174.600 -0.257 0.000 1.104 66 S CA -0.852 57.279 58.200 -0.115 0.000 0.920 66 S CB 2.033 65.180 63.200 -0.088 0.000 1.111 66 S HN 0.566 nan 8.310 nan 0.000 0.493 67 V N -0.578 119.101 119.914 -0.391 0.000 3.040 67 V HA 1.020 5.148 4.120 0.012 0.000 0.312 67 V C -0.663 175.336 176.094 -0.157 0.000 1.115 67 V CA -0.926 61.175 62.300 -0.332 0.000 0.998 67 V CB 1.608 33.182 31.823 -0.414 0.000 1.042 67 V HN 1.000 nan 8.190 nan 0.000 0.433 68 S N 1.557 117.210 115.700 -0.079 0.000 2.541 68 S HA 0.841 5.318 4.470 0.012 0.000 0.280 68 S C -0.734 173.978 174.600 0.186 0.000 1.112 68 S CA -0.856 57.362 58.200 0.030 0.000 0.925 68 S CB 2.254 65.448 63.200 -0.010 0.000 1.067 68 S HN 1.191 nan 8.310 nan 0.000 0.479 69 R N 1.492 122.079 120.500 0.144 0.000 2.585 69 R HA 0.393 4.740 4.340 0.012 0.000 0.278 69 R C 0.824 177.131 176.300 0.012 0.000 1.663 69 R CA 0.276 56.448 56.100 0.121 0.000 1.592 69 R CB 0.102 30.407 30.300 0.007 0.000 1.200 69 R HN 0.844 nan 8.270 nan 0.000 0.611 70 S N 1.376 117.091 115.700 0.025 0.000 2.489 70 S HA -0.000 4.477 4.470 0.012 0.000 0.228 70 S C 0.417 175.010 174.600 -0.012 0.000 0.995 70 S CA 0.417 58.615 58.200 -0.003 0.000 0.934 70 S CB -0.263 62.941 63.200 0.006 0.000 0.771 70 S HN 0.585 nan 8.310 nan 0.000 0.522 71 K N -1.548 118.851 120.400 -0.003 0.000 2.533 71 K HA 0.494 4.821 4.320 0.012 0.000 0.272 71 K C -0.011 176.571 176.600 -0.031 0.000 0.985 71 K CA -0.621 55.657 56.287 -0.014 0.000 0.876 71 K CB 0.442 32.947 32.500 0.008 0.000 1.452 71 K HN -0.241 nan 8.250 nan 0.000 0.439 72 T N 0.956 115.481 114.554 -0.049 0.000 2.759 72 T HA -0.128 4.229 4.350 0.012 0.000 0.269 72 T C 0.908 175.562 174.700 -0.077 0.000 1.042 72 T CA 2.156 64.211 62.100 -0.075 0.000 1.140 72 T CB -0.212 68.615 68.868 -0.069 0.000 0.864 72 T HN 0.651 nan 8.240 nan 0.000 0.455 73 E N 0.498 120.666 120.200 -0.054 0.000 2.299 73 E HA 0.080 4.437 4.350 0.012 0.000 0.193 73 E C -0.006 176.559 176.600 -0.059 0.000 0.998 73 E CA 0.473 56.807 56.400 -0.111 0.000 0.851 73 E CB 0.214 29.868 29.700 -0.076 0.000 0.795 73 E HN 0.350 nan 8.360 nan 0.000 0.492 74 D N -0.936 119.500 120.400 0.059 0.000 2.481 74 D HA 0.315 4.962 4.640 0.012 0.000 0.244 74 D C -1.453 174.990 176.300 0.238 0.000 1.057 74 D CA -0.587 53.507 54.000 0.157 0.000 0.848 74 D CB 1.275 42.178 40.800 0.171 0.000 1.388 74 D HN -0.154 nan 8.370 nan 0.000 0.475 75 F N 2.533 122.535 119.950 0.086 0.000 2.553 75 F HA 0.437 4.971 4.527 0.012 0.000 0.335 75 F C -1.582 174.432 175.800 0.357 0.000 1.148 75 F CA -0.898 57.188 58.000 0.143 0.000 0.963 75 F CB 0.747 39.781 39.000 0.057 0.000 1.217 75 F HN 0.163 nan 8.300 nan 0.000 0.441 76 L N 6.612 127.891 121.223 0.094 0.000 2.295 76 L HA 0.499 4.847 4.340 0.012 0.000 0.285 76 L C -0.992 175.699 176.870 -0.298 0.000 1.035 76 L CA -1.181 53.650 54.840 -0.015 0.000 0.806 76 L CB 1.773 43.820 42.059 -0.019 0.000 1.214 76 L HN 0.484 nan 8.230 nan 0.000 0.426 77 L N 2.904 123.841 121.223 -0.477 0.000 2.305 77 L HA 0.539 4.887 4.340 0.012 0.000 0.284 77 L C -0.337 176.281 176.870 -0.420 0.000 1.013 77 L CA 0.367 54.794 54.840 -0.689 0.000 0.819 77 L CB 1.783 42.964 42.059 -1.464 0.000 1.227 77 L HN 0.493 nan 8.230 nan 0.000 0.417 78 T N 5.972 120.381 114.554 -0.242 0.000 2.807 78 T HA 0.591 4.949 4.350 0.012 0.000 0.279 78 T C -0.777 173.871 174.700 -0.086 0.000 0.993 78 T CA -0.287 61.718 62.100 -0.158 0.000 0.970 78 T CB 1.117 69.911 68.868 -0.124 0.000 0.950 78 T HN 0.275 nan 8.240 nan 0.000 0.441 79 L N 3.788 124.939 121.223 -0.119 0.000 2.264 79 L HA 0.379 4.727 4.340 0.012 0.000 0.287 79 L C 1.577 178.375 176.870 -0.120 0.000 1.039 79 L CA -0.142 54.608 54.840 -0.150 0.000 0.829 79 L CB 0.937 42.893 42.059 -0.172 0.000 1.211 79 L HN 0.607 nan 8.230 nan 0.000 0.427 80 E N 0.666 120.802 120.200 -0.107 0.000 2.204 80 E HA -0.069 4.289 4.350 0.012 0.000 0.194 80 E C 0.315 176.875 176.600 -0.068 0.000 0.989 80 E CA 0.642 56.996 56.400 -0.076 0.000 0.824 80 E CB 0.376 30.040 29.700 -0.061 0.000 0.756 80 E HN 0.419 nan 8.360 nan 0.000 0.477 81 S N -0.298 115.354 115.700 -0.080 0.000 2.397 81 S HA 0.428 4.905 4.470 0.012 0.000 0.190 81 S C -0.865 173.693 174.600 -0.069 0.000 1.100 81 S CA -0.247 57.917 58.200 -0.060 0.000 1.150 81 S CB 0.309 63.481 63.200 -0.047 0.000 1.302 81 S HN 0.194 nan 8.310 nan 0.000 0.417 82 A N 3.404 126.187 122.820 -0.061 0.000 2.567 82 A HA 0.501 4.829 4.320 0.012 0.000 0.240 82 A C 0.879 178.444 177.584 -0.032 0.000 1.053 82 A CA 0.718 52.721 52.037 -0.057 0.000 0.755 82 A CB -0.213 18.769 19.000 -0.030 0.000 0.978 82 A HN 1.108 nan 8.150 nan 0.000 0.507 83 T N -0.255 114.279 114.554 -0.034 0.000 2.940 83 T HA 0.485 4.842 4.350 0.012 0.000 0.288 83 T C 1.131 175.850 174.700 0.032 0.000 1.033 83 T CA -0.011 62.086 62.100 -0.006 0.000 1.033 83 T CB 1.424 70.279 68.868 -0.022 0.000 1.079 83 T HN 0.460 nan 8.240 nan 0.000 0.496 84 S N 1.210 116.938 115.700 0.048 0.000 2.383 84 S HA -0.140 4.338 4.470 0.012 0.000 0.229 84 S C 2.273 176.926 174.600 0.088 0.000 1.030 84 S CA 1.556 59.802 58.200 0.077 0.000 1.002 84 S CB -0.685 62.561 63.200 0.076 0.000 0.829 84 S HN 0.984 nan 8.310 nan 0.000 0.467 85 S N 1.478 117.220 115.700 0.069 0.000 2.507 85 S HA -0.067 4.411 4.470 0.012 0.000 0.235 85 S C 1.416 176.077 174.600 0.103 0.000 0.988 85 S CA 0.525 58.770 58.200 0.076 0.000 0.944 85 S CB -0.414 62.818 63.200 0.054 0.000 0.762 85 S HN 0.566 nan 8.310 nan 0.000 0.526 86 Q N 1.073 120.941 119.800 0.113 0.000 2.403 86 Q HA 0.136 4.483 4.340 0.012 0.000 0.203 86 Q C -0.211 175.957 176.000 0.281 0.000 0.932 86 Q CA 0.120 56.050 55.803 0.210 0.000 0.945 86 Q CB -0.051 28.761 28.738 0.123 0.000 1.045 86 Q HN 0.419 nan 8.270 nan 0.000 0.511 87 T N 0.984 115.658 114.554 0.200 0.000 2.829 87 T HA 0.179 4.536 4.350 0.012 0.000 0.293 87 T C -0.089 174.716 174.700 0.175 0.000 0.970 87 T CA 0.320 62.546 62.100 0.209 0.000 1.168 87 T CB 0.568 69.543 68.868 0.178 0.000 0.911 87 T HN 0.081 nan 8.240 nan 0.000 0.535 88 S N 2.048 117.855 115.700 0.179 0.000 2.669 88 S HA 0.486 4.964 4.470 0.012 0.000 0.266 88 S C -1.609 172.979 174.600 -0.020 0.000 1.149 88 S CA -0.783 57.410 58.200 -0.012 0.000 0.842 88 S CB 0.830 63.850 63.200 -0.301 0.000 1.160 88 S HN 0.402 nan 8.310 nan 0.000 0.487 89 V N 2.656 122.507 119.914 -0.105 0.000 2.398 89 V HA 0.516 4.643 4.120 0.012 0.000 0.286 89 V C -1.371 174.625 176.094 -0.164 0.000 1.026 89 V CA -0.337 61.915 62.300 -0.079 0.000 0.868 89 V CB 0.696 32.521 31.823 0.004 0.000 0.982 89 V HN 0.756 nan 8.190 nan 0.000 0.443 90 Y N 4.269 124.523 120.300 -0.077 0.000 2.341 90 Y HA 0.651 5.208 4.550 0.012 0.000 0.337 90 Y C -0.345 175.591 175.900 0.060 0.000 1.014 90 Y CA -0.492 57.688 58.100 0.133 0.000 1.111 90 Y CB 1.585 40.106 38.460 0.102 0.000 1.194 90 Y HN 0.515 nan 8.280 nan 0.000 0.462 91 F N 2.668 122.955 119.950 0.563 0.000 2.493 91 F HA 0.494 5.027 4.527 0.009 0.000 0.329 91 F C 0.078 176.087 175.800 0.348 0.000 1.126 91 F CA -1.118 57.138 58.000 0.425 0.000 0.937 91 F CB 1.072 40.281 39.000 0.348 0.000 1.146 91 F HN 0.563 nan 8.300 nan 0.000 0.442 92 c N 1.735 120.336 118.600 0.002 0.000 2.335 92 c HA 0.997 5.575 4.570 0.012 0.000 0.363 92 c C -0.019 174.051 174.090 -0.034 0.000 1.198 92 c CA -0.394 55.685 56.329 -0.416 0.000 2.279 92 c CB 0.542 42.289 42.510 -1.272 0.000 2.334 92 c HN 1.075 nan 8.230 nan 0.000 0.559 93 A N 1.375 124.157 122.820 -0.063 0.000 2.594 93 A HA 0.969 5.297 4.320 0.012 0.000 0.291 93 A C -0.235 177.410 177.584 0.102 0.000 1.105 93 A CA 0.152 52.081 52.037 -0.180 0.000 0.694 93 A CB 1.338 19.865 19.000 -0.788 0.000 1.291 93 A HN 1.886 nan 8.150 nan 0.000 0.410 94 T N -2.089 112.545 114.554 0.134 0.000 2.883 94 T HA 0.931 5.288 4.350 0.012 0.000 0.296 94 T C -0.057 174.874 174.700 0.386 0.000 1.117 94 T CA -0.124 62.150 62.100 0.290 0.000 1.006 94 T CB 1.727 70.752 68.868 0.262 0.000 1.191 94 T HN 2.400 nan 8.240 nan 0.000 0.508 95 G N -0.403 108.588 108.800 0.319 0.000 2.441 95 G HA2 0.459 4.426 3.960 0.012 0.000 0.294 95 G HA3 0.459 4.426 3.960 0.012 0.000 0.294 95 G C 0.325 175.137 174.900 -0.148 0.000 1.393 95 G CA 0.054 45.146 45.100 -0.014 0.000 0.796 95 G HN 1.217 nan 8.290 nan 0.000 0.494 96 T N -2.725 111.670 114.554 -0.265 0.000 3.100 96 T HA 0.389 4.747 4.350 0.012 0.000 0.253 96 T C 1.899 176.532 174.700 -0.111 0.000 1.118 96 T CA 1.250 63.283 62.100 -0.112 0.000 1.058 96 T CB 0.149 68.940 68.868 -0.128 0.000 0.953 96 T HN 2.600 nan 8.240 nan 0.000 0.515 97 G N 1.325 109.859 108.800 -0.443 0.000 2.159 97 G HA2 -0.202 3.765 3.960 0.012 0.000 0.256 97 G HA3 -0.202 3.765 3.960 0.012 0.000 0.256 97 G C -0.311 174.347 174.900 -0.402 0.000 0.977 97 G CA 0.060 44.603 45.100 -0.928 0.000 0.652 97 G HN 0.594 nan 8.290 nan 0.000 0.531 98 D N 0.243 120.508 120.400 -0.225 0.000 2.313 98 D HA 0.413 5.060 4.640 0.012 0.000 0.247 98 D C 1.845 178.064 176.300 -0.134 0.000 1.094 98 D CA 0.472 54.391 54.000 -0.136 0.000 0.925 98 D CB 1.315 42.063 40.800 -0.086 0.000 1.188 98 D HN 0.329 nan 8.370 nan 0.000 0.430 99 S N 1.129 116.769 115.700 -0.099 0.000 2.453 99 S HA -0.175 4.302 4.470 0.012 0.000 0.231 99 S C 0.963 175.512 174.600 -0.084 0.000 1.005 99 S CA 0.565 58.710 58.200 -0.091 0.000 0.949 99 S CB -0.123 63.037 63.200 -0.067 0.000 0.774 99 S HN 0.549 nan 8.310 nan 0.000 0.510 100 N N 0.408 119.064 118.700 -0.074 0.000 2.235 100 N HA 0.207 4.955 4.740 0.012 0.000 0.231 100 N C -0.181 175.289 175.510 -0.065 0.000 1.177 100 N CA -0.382 52.630 53.050 -0.063 0.000 0.874 100 N CB 0.090 38.549 38.487 -0.047 0.000 1.097 100 N HN 0.288 nan 8.380 nan 0.000 0.518 106 Q N -0.159 119.455 119.800 -0.311 0.000 2.260 106 Q HA 0.465 4.812 4.340 0.012 0.000 0.238 106 Q C -0.644 175.077 176.000 -0.465 0.000 0.948 106 Q CA -0.397 55.183 55.803 -0.370 0.000 0.895 106 Q CB 0.722 29.132 28.738 -0.547 0.000 1.218 106 Q HN 0.383 nan 8.270 nan 0.000 0.470 107 H N 0.206 119.183 119.070 -0.156 0.000 2.539 107 H HA 0.372 4.935 4.556 0.012 0.000 0.332 107 H C -1.293 173.965 175.328 -0.117 0.000 1.031 107 H CA -0.298 55.745 56.048 -0.009 0.000 1.206 107 H CB 0.639 30.454 29.762 0.089 0.000 1.446 107 H HN 0.374 nan 8.280 nan 0.000 0.496 108 F N 0.828 120.840 119.950 0.104 0.000 2.470 108 F HA 0.503 5.039 4.527 0.014 0.000 0.329 108 F C 1.345 177.216 175.800 0.118 0.000 1.072 108 F CA -0.574 57.483 58.000 0.094 0.000 0.989 108 F CB 1.523 40.536 39.000 0.023 0.000 1.193 108 F HN 0.633 nan 8.300 nan 0.000 0.481 109 G N 0.533 109.521 108.800 0.314 0.000 2.616 109 G HA2 0.134 4.101 3.960 0.012 0.000 0.268 109 G HA3 0.134 4.101 3.960 0.012 0.000 0.268 109 G C -0.079 175.012 174.900 0.318 0.000 1.213 109 G CA -0.437 44.800 45.100 0.230 0.000 0.926 109 G HN 0.639 nan 8.290 nan 0.000 0.523 110 D N -0.577 119.925 120.400 0.170 0.000 2.347 110 D HA 0.305 4.952 4.640 0.012 0.000 0.213 110 D C 1.418 177.700 176.300 -0.031 0.000 0.985 110 D CA 1.414 55.498 54.000 0.140 0.000 0.879 110 D CB 0.183 41.017 40.800 0.056 0.000 0.919 110 D HN 0.929 nan 8.370 nan 0.000 0.526 111 G N -0.879 107.774 108.800 -0.245 0.000 2.619 111 G HA2 -0.044 3.923 3.960 0.012 0.000 0.686 111 G HA3 -0.044 3.923 3.960 0.012 0.000 0.686 111 G C -0.596 174.046 174.900 -0.431 0.000 1.256 111 G CA -0.728 43.901 45.100 -0.784 0.000 0.826 111 G HN 0.023 nan 8.290 nan 0.000 0.619 112 T N 1.510 115.837 114.554 -0.378 0.000 2.937 112 T HA 0.559 4.916 4.350 0.012 0.000 0.297 112 T C 0.209 174.764 174.700 -0.242 0.000 0.991 112 T CA -0.724 61.208 62.100 -0.280 0.000 0.990 112 T CB 1.131 69.947 68.868 -0.087 0.000 0.991 112 T HN 0.674 nan 8.240 nan 0.000 0.440 113 R N 2.249 122.493 120.500 -0.426 0.000 2.234 113 R HA 0.531 4.879 4.340 0.012 0.000 0.324 113 R C -0.854 175.329 176.300 -0.195 0.000 1.054 113 R CA -0.794 55.096 56.100 -0.349 0.000 0.912 113 R CB 0.734 30.632 30.300 -0.671 0.000 1.030 113 R HN 0.294 nan 8.270 nan 0.000 0.455 114 L N 1.986 123.272 121.223 0.105 0.000 2.349 114 L HA 0.353 4.701 4.340 0.012 0.000 0.278 114 L C -0.776 176.265 176.870 0.284 0.000 0.996 114 L CA -0.032 54.929 54.840 0.202 0.000 0.825 114 L CB 2.071 44.235 42.059 0.175 0.000 1.243 114 L HN 0.493 nan 8.230 nan 0.000 0.412 115 S N 5.858 121.738 115.700 0.299 0.000 2.456 115 S HA 0.754 5.231 4.470 0.012 0.000 0.316 115 S C -0.687 174.003 174.600 0.150 0.000 1.089 115 S CA -0.500 57.816 58.200 0.193 0.000 1.101 115 S CB 0.421 63.636 63.200 0.025 0.000 0.995 115 S HN 0.525 nan 8.310 nan 0.000 0.468 116 I N 5.658 126.319 120.570 0.150 0.000 2.389 116 I HA 0.460 4.638 4.170 0.012 0.000 0.288 116 I C -0.802 175.396 176.117 0.136 0.000 0.999 116 I CA -0.444 60.929 61.300 0.122 0.000 1.129 116 I CB 1.544 39.602 38.000 0.096 0.000 1.288 116 I HN 0.449 nan 8.210 nan 0.000 0.444 117 L N 5.610 126.913 121.223 0.134 0.000 2.362 117 L HA 0.462 4.809 4.340 0.012 0.000 0.271 117 L C 1.011 177.941 176.870 0.100 0.000 1.002 117 L CA -0.590 54.337 54.840 0.146 0.000 0.818 117 L CB 2.194 44.374 42.059 0.201 0.000 1.298 117 L HN 0.571 nan 8.230 nan 0.000 0.420 118 E N 0.279 120.528 120.200 0.080 0.000 2.150 118 E HA -0.131 4.227 4.350 0.012 0.000 0.193 118 E C -0.270 176.358 176.600 0.046 0.000 0.985 118 E CA 1.012 57.444 56.400 0.052 0.000 0.814 118 E CB 0.305 30.027 29.700 0.037 0.000 0.752 118 E HN 0.427 nan 8.360 nan 0.000 0.466 119 D N -0.605 119.830 120.400 0.058 0.000 2.542 119 D HA 0.126 4.773 4.640 0.012 0.000 0.252 119 D C 0.406 176.755 176.300 0.082 0.000 1.222 119 D CA -0.264 53.761 54.000 0.041 0.000 0.895 119 D CB 1.222 42.029 40.800 0.012 0.000 1.207 119 D HN -0.090 nan 8.370 nan 0.000 0.558 120 L N 2.947 124.232 121.223 0.102 0.000 2.465 120 L HA -0.058 4.290 4.340 0.012 0.000 0.224 120 L C 1.971 178.987 176.870 0.244 0.000 1.145 120 L CA 0.373 55.337 54.840 0.207 0.000 0.834 120 L CB -0.356 41.873 42.059 0.284 0.000 0.944 120 L HN 0.424 nan 8.230 nan 0.000 0.451 121 N N 0.213 118.940 118.700 0.045 0.000 2.571 121 N HA -0.163 4.584 4.740 0.012 0.000 0.189 121 N C 1.258 176.738 175.510 -0.050 0.000 1.154 121 N CA 0.740 53.758 53.050 -0.053 0.000 0.907 121 N CB -0.024 38.354 38.487 -0.180 0.000 0.977 121 N HN 0.188 nan 8.380 nan 0.000 0.449 122 K N 0.294 120.723 120.400 0.048 0.000 2.459 122 K HA 0.141 4.468 4.320 0.012 0.000 0.193 122 K C 0.017 176.765 176.600 0.246 0.000 1.030 122 K CA 0.009 56.349 56.287 0.088 0.000 1.026 122 K CB 0.336 32.801 32.500 -0.057 0.000 0.809 122 K HN 0.109 nan 8.250 nan 0.000 0.504 123 V N 2.395 122.418 119.914 0.183 0.000 2.461 123 V HA 0.227 4.354 4.120 0.012 0.000 0.275 123 V C -0.269 175.810 176.094 -0.024 0.000 1.047 123 V CA -0.168 62.315 62.300 0.305 0.000 0.955 123 V CB -0.016 31.969 31.823 0.269 0.000 0.988 123 V HN -0.049 nan 8.190 nan 0.000 0.471 124 F N 5.932 126.039 119.950 0.260 0.000 2.569 124 F HA 0.570 5.104 4.527 0.012 0.000 0.312 124 F C -2.308 173.273 175.800 -0.365 0.000 1.109 124 F CA -2.214 55.803 58.000 0.028 0.000 0.919 124 F CB 2.751 41.791 39.000 0.068 0.000 1.211 124 F HN 0.312 nan 8.300 nan 0.000 0.446 125 P HA 0.244 nan 4.420 nan 0.000 0.276 125 P C -2.804 174.282 177.300 -0.356 0.000 1.252 125 P CA -1.786 60.739 63.100 -0.959 0.000 0.802 125 P CB 0.544 31.944 31.700 -0.501 0.000 1.035 126 P HA 0.229 nan 4.420 nan 0.000 0.274 126 P C -0.404 176.884 177.300 -0.020 0.000 1.231 126 P CA 0.049 63.146 63.100 -0.004 0.000 0.790 126 P CB 0.920 32.572 31.700 -0.082 0.000 0.951 127 E N 0.322 120.548 120.200 0.044 0.000 2.242 127 E HA 0.458 4.816 4.350 0.012 0.000 0.275 127 E C -0.712 175.911 176.600 0.039 0.000 1.002 127 E CA -1.001 55.414 56.400 0.026 0.000 0.841 127 E CB 1.462 31.182 29.700 0.034 0.000 1.109 127 E HN 0.174 nan 8.360 nan 0.000 0.394 128 V N 1.227 121.147 119.914 0.009 0.000 2.709 128 V HA 0.739 4.866 4.120 0.012 0.000 0.308 128 V C -0.706 175.382 176.094 -0.010 0.000 1.062 128 V CA -0.709 61.592 62.300 0.001 0.000 0.901 128 V CB 1.699 33.492 31.823 -0.050 0.000 1.003 128 V HN 0.784 nan 8.190 nan 0.000 0.425 129 A N 3.538 126.361 122.820 0.005 0.000 2.486 129 A HA 0.897 5.225 4.320 0.012 0.000 0.300 129 A C -1.311 176.214 177.584 -0.098 0.000 1.048 129 A CA -0.576 51.398 52.037 -0.105 0.000 0.696 129 A CB 2.073 20.957 19.000 -0.194 0.000 1.278 129 A HN 0.647 nan 8.150 nan 0.000 0.405 130 V N 1.860 121.668 119.914 -0.177 0.000 2.435 130 V HA 0.509 4.637 4.120 0.012 0.000 0.290 130 V C -1.069 174.893 176.094 -0.220 0.000 1.030 130 V CA -0.167 62.119 62.300 -0.023 0.000 0.881 130 V CB 1.014 32.900 31.823 0.105 0.000 0.983 130 V HN 0.688 nan 8.190 nan 0.000 0.445 131 F N 2.508 122.513 119.950 0.091 0.000 2.427 131 F HA 0.461 4.994 4.527 0.009 0.000 0.346 131 F C 0.787 176.570 175.800 -0.027 0.000 1.120 131 F CA -0.551 57.473 58.000 0.039 0.000 1.033 131 F CB 1.199 40.215 39.000 0.027 0.000 1.126 131 F HN 0.464 nan 8.300 nan 0.000 0.462 132 E N 3.843 124.078 120.200 0.059 0.000 2.373 132 E HA 0.234 4.591 4.350 0.012 0.000 0.263 132 E C -2.231 174.195 176.600 -0.290 0.000 1.073 132 E CA -1.837 54.468 56.400 -0.158 0.000 0.894 132 E CB 0.375 30.081 29.700 0.011 0.000 1.008 132 E HN 0.262 nan 8.360 nan 0.000 0.420 133 P HA -0.059 nan 4.420 nan 0.000 0.267 133 P C -0.569 176.554 177.300 -0.295 0.000 1.200 133 P CA 0.035 62.812 63.100 -0.540 0.000 0.772 133 P CB 0.587 31.751 31.700 -0.894 0.000 0.855 134 S N 1.888 117.484 115.700 -0.174 0.000 2.533 134 S HA -0.002 4.475 4.470 0.012 0.000 0.282 134 S C 1.290 175.853 174.600 -0.061 0.000 1.304 134 S CA -0.286 57.864 58.200 -0.083 0.000 1.063 134 S CB -0.048 63.114 63.200 -0.063 0.000 0.881 134 S HN 0.277 nan 8.310 nan 0.000 0.493 135 E N 4.036 124.231 120.200 -0.007 0.000 2.204 135 E HA -0.116 4.241 4.350 0.012 0.000 0.195 135 E C 2.174 178.791 176.600 0.028 0.000 0.990 135 E CA 1.339 57.758 56.400 0.032 0.000 0.821 135 E CB -0.591 29.145 29.700 0.060 0.000 0.750 135 E HN 0.796 nan 8.360 nan 0.000 0.477 136 A N 1.256 124.083 122.820 0.011 0.000 1.930 136 A HA -0.194 4.134 4.320 0.012 0.000 0.217 136 A C 2.137 179.737 177.584 0.028 0.000 1.175 136 A CA 1.497 53.542 52.037 0.013 0.000 0.627 136 A CB -0.375 18.615 19.000 -0.017 0.000 0.815 136 A HN 0.269 nan 8.150 nan 0.000 0.443 137 E N -0.022 120.180 120.200 0.003 0.000 2.051 137 E HA -0.184 4.173 4.350 0.012 0.000 0.192 137 E C 1.877 178.503 176.600 0.043 0.000 0.991 137 E CA 1.338 57.749 56.400 0.019 0.000 0.799 137 E CB -0.229 29.450 29.700 -0.034 0.000 0.748 137 E HN 0.658 nan 8.360 nan 0.000 0.449 138 I N 0.739 121.322 120.570 0.021 0.000 2.163 138 I HA -0.285 3.892 4.170 0.012 0.000 0.243 138 I C 2.532 178.688 176.117 0.064 0.000 1.085 138 I CA 1.194 62.520 61.300 0.043 0.000 1.347 138 I CB -0.187 37.851 38.000 0.064 0.000 1.044 138 I HN 0.065 nan 8.210 nan 0.000 0.408 139 S N -0.950 114.794 115.700 0.074 0.000 2.383 139 S HA -0.237 4.240 4.470 0.012 0.000 0.227 139 S C 1.951 176.609 174.600 0.096 0.000 1.026 139 S CA 1.256 59.503 58.200 0.078 0.000 0.981 139 S CB -0.377 62.868 63.200 0.075 0.000 0.818 139 S HN 0.511 nan 8.310 nan 0.000 0.472 140 H N 0.950 120.023 119.070 0.005 0.000 2.448 140 H HA 0.042 4.604 4.556 0.010 0.000 0.292 140 H C 2.065 177.393 175.328 -0.000 0.000 1.035 140 H CA 1.829 57.877 56.048 0.001 0.000 1.349 140 H CB 0.187 29.946 29.762 -0.005 0.000 1.425 140 H HN 0.468 nan 8.280 nan 0.000 0.539 141 T N -4.166 110.401 114.554 0.022 0.000 2.986 141 T HA 0.086 4.444 4.350 0.012 0.000 0.264 141 T C 0.406 175.099 174.700 -0.010 0.000 0.964 141 T CA 0.097 62.181 62.100 -0.027 0.000 0.895 141 T CB 0.472 69.354 68.868 0.023 0.000 1.163 141 T HN 0.197 nan 8.240 nan 0.000 0.517 142 Q N 0.298 120.107 119.800 0.015 0.000 2.481 142 Q HA -0.139 4.209 4.340 0.012 0.000 0.258 142 Q C -0.469 175.552 176.000 0.035 0.000 0.961 142 Q CA 1.224 57.045 55.803 0.030 0.000 1.121 142 Q CB -2.201 26.550 28.738 0.021 0.000 1.503 142 Q HN 0.703 nan 8.270 nan 0.000 0.544 143 K N -0.575 119.837 120.400 0.020 0.000 2.400 143 K HA 0.864 5.191 4.320 0.012 0.000 0.246 143 K C -0.776 175.809 176.600 -0.025 0.000 0.995 143 K CA -0.212 56.078 56.287 0.005 0.000 0.840 143 K CB 2.131 34.621 32.500 -0.016 0.000 1.293 143 K HN 0.089 nan 8.250 nan 0.000 0.445 144 A N 1.149 123.929 122.820 -0.067 0.000 2.446 144 A HA 0.423 4.750 4.320 0.012 0.000 0.282 144 A C -1.103 176.336 177.584 -0.243 0.000 1.102 144 A CA -0.624 51.303 52.037 -0.183 0.000 0.737 144 A CB 1.129 20.006 19.000 -0.205 0.000 1.212 144 A HN 0.500 nan 8.150 nan 0.000 0.434 145 T N 3.506 117.911 114.554 -0.250 0.000 2.749 145 T HA 0.525 4.882 4.350 0.012 0.000 0.287 145 T C -0.155 174.376 174.700 -0.281 0.000 0.970 145 T CA -0.090 61.869 62.100 -0.235 0.000 0.980 145 T CB 0.354 69.132 68.868 -0.149 0.000 0.924 145 T HN 0.406 nan 8.240 nan 0.000 0.456 146 L N 3.497 124.526 121.223 -0.323 0.000 2.357 146 L HA 0.588 4.936 4.340 0.012 0.000 0.273 146 L C -0.053 176.830 176.870 0.022 0.000 1.080 146 L CA -0.473 54.245 54.840 -0.203 0.000 0.803 146 L CB 1.132 43.034 42.059 -0.261 0.000 1.174 146 L HN 0.343 nan 8.230 nan 0.000 0.443 147 V N 1.255 121.301 119.914 0.219 0.000 2.540 147 V HA 0.381 4.509 4.120 0.012 0.000 0.302 147 V C -0.635 175.762 176.094 0.505 0.000 1.035 147 V CA -0.700 61.796 62.300 0.327 0.000 0.873 147 V CB 1.911 33.823 31.823 0.149 0.000 0.992 147 V HN 0.898 nan 8.190 nan 0.000 0.428 148 c N 6.844 125.726 118.600 0.469 0.000 2.329 148 c HA 0.736 5.313 4.570 0.012 0.000 0.329 148 c C -0.482 173.738 174.090 0.218 0.000 1.275 148 c CA -0.514 55.957 56.329 0.236 0.000 1.726 148 c CB -0.307 42.099 42.510 -0.174 0.000 2.291 148 c HN 0.854 nan 8.230 nan 0.000 0.514 149 L N 5.808 127.187 121.223 0.260 0.000 2.349 149 L HA 0.636 4.984 4.340 0.012 0.000 0.278 149 L C 0.192 177.166 176.870 0.172 0.000 0.996 149 L CA -0.281 54.692 54.840 0.221 0.000 0.825 149 L CB 1.508 43.739 42.059 0.287 0.000 1.243 149 L HN 0.835 nan 8.230 nan 0.000 0.412 150 A N 2.310 125.233 122.820 0.172 0.000 2.271 150 A HA 0.800 5.127 4.320 0.012 0.000 0.317 150 A C -0.113 177.693 177.584 0.370 0.000 1.245 150 A CA -0.408 51.748 52.037 0.197 0.000 0.857 150 A CB 0.994 20.050 19.000 0.094 0.000 1.175 150 A HN 0.665 nan 8.150 nan 0.000 0.512 151 T N -1.094 113.645 114.554 0.309 0.000 2.900 151 T HA 0.644 5.002 4.350 0.012 0.000 0.295 151 T C 0.656 175.462 174.700 0.177 0.000 1.044 151 T CA 0.028 62.251 62.100 0.204 0.000 0.995 151 T CB 1.418 70.354 68.868 0.114 0.000 1.072 151 T HN 2.349 nan 8.240 nan 0.000 0.473 152 G N 1.515 110.328 108.800 0.023 0.000 2.143 152 G HA2 -0.181 3.787 3.960 0.012 0.000 0.248 152 G HA3 -0.181 3.787 3.960 0.012 0.000 0.248 152 G C -0.152 174.765 174.900 0.028 0.000 0.991 152 G CA 0.291 45.352 45.100 -0.066 0.000 0.689 152 G HN 1.363 nan 8.290 nan 0.000 0.522 153 F N -1.319 118.691 119.950 0.100 0.000 2.397 153 F HA 0.879 5.412 4.527 0.009 0.000 0.331 153 F C -0.324 175.745 175.800 0.448 0.000 1.090 153 F CA -2.574 55.522 58.000 0.160 0.000 1.065 153 F CB 1.214 40.259 39.000 0.076 0.000 1.184 153 F HN 0.107 nan 8.300 nan 0.000 0.499 154 F N 4.058 124.326 119.950 0.530 0.000 2.635 154 F HA 0.534 5.069 4.527 0.013 0.000 0.314 154 F C -2.759 173.376 175.800 0.559 0.000 1.119 154 F CA -2.133 56.181 58.000 0.524 0.000 1.000 154 F CB 2.124 41.325 39.000 0.335 0.000 1.278 154 F HN 0.399 nan 8.300 nan 0.000 0.446 155 P HA 0.137 nan 4.420 nan 0.000 0.297 155 P C -0.894 176.375 177.300 -0.052 0.000 1.303 155 P CA -0.069 62.488 63.100 -0.906 0.000 0.753 155 P CB 0.595 31.666 31.700 -1.048 0.000 1.281 156 D N -1.464 118.880 120.400 -0.094 0.000 2.801 156 D HA 0.003 4.650 4.640 0.012 0.000 0.232 156 D C -0.397 176.109 176.300 0.343 0.000 1.128 156 D CA -0.021 54.031 54.000 0.086 0.000 1.003 156 D CB -1.635 38.912 40.800 -0.422 0.000 1.110 156 D HN 0.427 nan 8.370 nan 0.000 0.477 157 H N 0.087 119.217 119.070 0.100 0.000 2.439 157 H HA 0.391 4.953 4.556 0.011 0.000 0.239 157 H C -0.294 174.987 175.328 -0.079 0.000 1.432 157 H CA -1.057 54.988 56.048 -0.004 0.000 1.373 157 H CB 0.942 30.665 29.762 -0.064 0.000 1.463 157 H HN 0.196 nan 8.280 nan 0.000 0.530 158 V N -0.616 119.329 119.914 0.052 0.000 2.962 158 V HA 0.564 4.691 4.120 0.012 0.000 0.313 158 V C -0.531 175.570 176.094 0.012 0.000 1.099 158 V CA -1.028 61.241 62.300 -0.051 0.000 0.971 158 V CB 2.957 34.572 31.823 -0.346 0.000 1.028 158 V HN 0.467 nan 8.190 nan 0.000 0.430 159 E N 2.495 122.707 120.200 0.020 0.000 2.244 159 E HA 0.567 4.924 4.350 0.012 0.000 0.260 159 E C -1.375 175.234 176.600 0.015 0.000 0.884 159 E CA -0.475 55.965 56.400 0.066 0.000 0.777 159 E CB 2.662 32.458 29.700 0.160 0.000 1.197 159 E HN 0.798 nan 8.360 nan 0.000 0.416 160 L N 2.874 124.102 121.223 0.008 0.000 2.295 160 L HA 0.573 4.920 4.340 0.012 0.000 0.285 160 L C -0.791 176.078 176.870 -0.003 0.000 1.035 160 L CA -0.152 54.664 54.840 -0.039 0.000 0.806 160 L CB 0.960 42.980 42.059 -0.065 0.000 1.214 160 L HN 0.637 nan 8.230 nan 0.000 0.426 161 S N 2.027 117.717 115.700 -0.018 0.000 2.569 161 S HA 0.625 5.102 4.470 0.012 0.000 0.280 161 S C -1.552 173.010 174.600 -0.063 0.000 1.111 161 S CA -0.815 57.389 58.200 0.007 0.000 0.887 161 S CB 1.131 64.408 63.200 0.129 0.000 1.095 161 S HN 0.582 nan 8.310 nan 0.000 0.476 162 W N 0.417 121.619 121.300 -0.164 0.000 2.606 162 W HA 0.695 5.360 4.660 0.007 0.000 0.332 162 W C -1.519 174.775 176.519 -0.375 0.000 1.052 162 W CA -0.228 57.060 57.345 -0.094 0.000 1.223 162 W CB 1.467 30.876 29.460 -0.084 0.000 1.383 162 W HN 0.686 nan 8.180 nan 0.000 0.524 163 W N 2.924 124.321 121.300 0.162 0.000 2.715 163 W HA 0.600 5.276 4.660 0.027 0.000 0.331 163 W C -1.286 175.209 176.519 -0.041 0.000 1.031 163 W CA -0.923 56.430 57.345 0.013 0.000 1.237 163 W CB 1.194 30.618 29.460 -0.060 0.000 1.378 163 W HN -0.169 nan 8.180 nan 0.000 0.454 164 V N 4.837 124.805 119.914 0.090 0.000 2.378 164 V HA 0.245 4.372 4.120 0.012 0.000 0.288 164 V C 0.023 176.099 176.094 -0.031 0.000 1.016 164 V CA -1.088 61.184 62.300 -0.047 0.000 0.840 164 V CB 1.296 33.116 31.823 -0.004 0.000 0.994 164 V HN 0.698 nan 8.190 nan 0.000 0.431 165 N N 4.200 122.832 118.700 -0.114 0.000 2.721 165 N HA -0.216 4.531 4.740 0.012 0.000 0.249 165 N C 1.158 176.716 175.510 0.080 0.000 1.072 165 N CA 1.482 54.527 53.050 -0.008 0.000 0.710 165 N CB -1.104 37.387 38.487 0.006 0.000 0.993 165 N HN 1.518 nan 8.380 nan 0.000 0.547 166 G N -1.531 107.343 108.800 0.123 0.000 2.159 166 G HA2 -0.342 3.626 3.960 0.012 0.000 0.256 166 G HA3 -0.342 3.626 3.960 0.012 0.000 0.256 166 G C -0.074 175.030 174.900 0.339 0.000 0.977 166 G CA 0.837 46.055 45.100 0.196 0.000 0.652 166 G HN 0.525 nan 8.290 nan 0.000 0.531 167 K N 0.344 120.918 120.400 0.290 0.000 2.324 167 K HA 0.427 4.754 4.320 0.012 0.000 0.253 167 K C -0.217 176.337 176.600 -0.077 0.000 0.932 167 K CA -0.780 55.620 56.287 0.188 0.000 0.799 167 K CB 2.220 34.760 32.500 0.067 0.000 1.154 167 K HN 0.266 nan 8.250 nan 0.000 0.425 168 E N 2.299 122.164 120.200 -0.559 0.000 2.384 168 E HA 0.107 4.464 4.350 0.012 0.000 0.266 168 E C -0.600 175.629 176.600 -0.618 0.000 1.012 168 E CA -0.476 55.255 56.400 -1.116 0.000 0.901 168 E CB 0.798 29.651 29.700 -1.413 0.000 0.967 168 E HN 0.359 nan 8.360 nan 0.000 0.435 169 V N 2.278 121.835 119.914 -0.596 0.000 2.815 169 V HA 0.411 4.538 4.120 0.012 0.000 0.314 169 V C 0.075 175.808 176.094 -0.601 0.000 1.064 169 V CA -0.459 61.589 62.300 -0.421 0.000 0.952 169 V CB 1.808 33.502 31.823 -0.215 0.000 1.020 169 V HN 0.837 nan 8.190 nan 0.000 0.439 170 H N 0.632 119.641 119.070 -0.102 0.000 3.067 170 H HA 0.287 4.839 4.556 -0.007 0.000 0.241 170 H C 1.266 176.549 175.328 -0.074 0.000 0.961 170 H CA 0.642 56.648 56.048 -0.070 0.000 1.123 170 H CB 0.849 30.573 29.762 -0.062 0.000 1.448 170 H HN 0.697 nan 8.280 nan 0.000 0.457 171 S N 0.215 115.925 115.700 0.016 0.000 2.549 171 S HA 0.284 4.761 4.470 0.012 0.000 0.286 171 S C 1.355 175.900 174.600 -0.092 0.000 1.314 171 S CA 0.974 59.151 58.200 -0.037 0.000 1.062 171 S CB 0.080 63.245 63.200 -0.057 0.000 0.865 171 S HN 0.791 nan 8.310 nan 0.000 0.498 172 G N 2.710 111.459 108.800 -0.086 0.000 2.148 172 G HA2 -0.205 3.763 3.960 0.012 0.000 0.254 172 G HA3 -0.205 3.763 3.960 0.012 0.000 0.254 172 G C -0.007 174.798 174.900 -0.158 0.000 0.981 172 G CA 0.228 45.255 45.100 -0.122 0.000 0.670 172 G HN 0.963 nan 8.290 nan 0.000 0.528 173 V N -0.174 119.673 119.914 -0.112 0.000 2.483 173 V HA 0.720 4.848 4.120 0.012 0.000 0.295 173 V C 0.334 176.431 176.094 0.006 0.000 1.035 173 V CA -0.369 61.876 62.300 -0.091 0.000 0.896 173 V CB 1.863 33.674 31.823 -0.019 0.000 0.986 173 V HN 0.634 nan 8.190 nan 0.000 0.447 174 C N 3.707 123.034 119.300 0.044 0.000 2.551 174 C HA 0.701 5.169 4.460 0.012 0.000 0.332 174 C C 0.074 175.144 174.990 0.132 0.000 1.139 174 C CA -0.111 58.953 59.018 0.077 0.000 1.328 174 C CB 1.107 28.872 27.740 0.042 0.000 1.903 174 C HN 0.967 nan 8.230 nan 0.000 0.459 175 T N 4.571 119.207 114.554 0.136 0.000 2.823 175 T HA 0.328 4.686 4.350 0.012 0.000 0.279 175 T C -0.681 174.083 174.700 0.106 0.000 0.998 175 T CA -0.227 61.959 62.100 0.144 0.000 0.994 175 T CB 0.953 69.909 68.868 0.147 0.000 0.960 175 T HN 0.688 nan 8.240 nan 0.000 0.448 176 D N 4.375 124.837 120.400 0.104 0.000 2.583 176 D HA 0.028 4.676 4.640 0.012 0.000 0.232 176 D C -1.339 175.010 176.300 0.083 0.000 1.128 176 D CA -1.195 52.858 54.000 0.087 0.000 0.859 176 D CB 0.899 41.756 40.800 0.095 0.000 1.169 176 D HN 0.250 nan 8.370 nan 0.000 0.481 177 P HA -0.091 nan 4.420 nan 0.000 0.218 177 P C 0.103 177.441 177.300 0.063 0.000 1.149 177 P CA 1.160 64.296 63.100 0.060 0.000 0.817 177 P CB 0.418 32.146 31.700 0.046 0.000 0.785 178 Q N -0.709 119.131 119.800 0.067 0.000 2.375 178 Q HA 0.385 4.732 4.340 0.012 0.000 0.271 178 Q C -2.571 173.480 176.000 0.086 0.000 1.074 178 Q CA -2.333 53.510 55.803 0.066 0.000 0.808 178 Q CB 1.587 30.362 28.738 0.062 0.000 1.327 178 Q HN 0.074 nan 8.270 nan 0.000 0.441 179 P HA 0.263 nan 4.420 nan 0.000 0.274 179 P C -0.758 176.639 177.300 0.162 0.000 1.246 179 P CA -0.559 62.617 63.100 0.127 0.000 0.795 179 P CB 0.619 32.342 31.700 0.040 0.000 1.006 180 L N -1.351 119.977 121.223 0.174 0.000 2.331 180 L HA 0.620 4.967 4.340 0.012 0.000 0.275 180 L C 0.059 177.032 176.870 0.172 0.000 1.022 180 L CA -0.838 54.095 54.840 0.155 0.000 0.812 180 L CB 0.543 42.653 42.059 0.085 0.000 1.257 180 L HN 0.148 nan 8.230 nan 0.000 0.435 181 K N 1.447 121.909 120.400 0.105 0.000 2.322 181 K HA 0.161 4.488 4.320 0.012 0.000 0.283 181 K C 0.407 176.964 176.600 -0.070 0.000 1.042 181 K CA -0.054 56.204 56.287 -0.049 0.000 0.958 181 K CB 1.161 33.622 32.500 -0.066 0.000 0.984 181 K HN 0.704 nan 8.250 nan 0.000 0.473 182 E N 1.886 122.008 120.200 -0.130 0.000 2.204 182 E HA -0.159 4.198 4.350 0.012 0.000 0.194 182 E C -0.121 176.421 176.600 -0.097 0.000 0.989 182 E CA 1.000 57.338 56.400 -0.104 0.000 0.824 182 E CB 0.259 29.881 29.700 -0.131 0.000 0.756 182 E HN 0.450 nan 8.360 nan 0.000 0.477 183 Q N -0.240 119.489 119.800 -0.118 0.000 3.090 183 Q HA 0.145 4.492 4.340 0.012 0.000 0.241 183 Q C -2.260 173.689 176.000 -0.085 0.000 0.958 183 Q CA -1.496 54.249 55.803 -0.096 0.000 0.715 183 Q CB 1.673 30.344 28.738 -0.110 0.000 1.298 183 Q HN -0.002 nan 8.270 nan 0.000 0.468 184 P HA -0.163 nan 4.420 nan 0.000 0.219 184 P C 0.763 178.045 177.300 -0.029 0.000 1.146 184 P CA 1.054 64.134 63.100 -0.034 0.000 0.808 184 P CB 0.350 32.042 31.700 -0.013 0.000 0.779 185 A N -1.833 120.967 122.820 -0.034 0.000 2.307 185 A HA 0.192 4.519 4.320 0.012 0.000 0.218 185 A C 0.525 178.086 177.584 -0.038 0.000 1.228 185 A CA -0.046 51.974 52.037 -0.027 0.000 0.857 185 A CB -0.766 18.221 19.000 -0.022 0.000 0.897 185 A HN 0.142 nan 8.150 nan 0.000 0.495 186 L N 0.592 121.780 121.223 -0.059 0.000 2.296 186 L HA 0.448 4.795 4.340 0.012 0.000 0.286 186 L C -0.784 176.034 176.870 -0.085 0.000 1.023 186 L CA -0.561 54.234 54.840 -0.075 0.000 0.812 186 L CB 0.928 42.926 42.059 -0.102 0.000 1.223 186 L HN 0.121 nan 8.230 nan 0.000 0.421 187 N N 3.848 122.507 118.700 -0.067 0.000 2.412 187 N HA 0.036 4.784 4.740 0.012 0.000 0.258 187 N C -0.283 175.142 175.510 -0.142 0.000 1.236 187 N CA 0.571 53.584 53.050 -0.063 0.000 0.882 187 N CB 0.131 38.598 38.487 -0.033 0.000 1.066 187 N HN 0.570 nan 8.380 nan 0.000 0.465 188 D N -1.134 119.176 120.400 -0.150 0.000 2.772 188 D HA -0.196 4.452 4.640 0.012 0.000 0.233 188 D C -0.434 175.493 176.300 -0.620 0.000 1.143 188 D CA 0.584 54.318 54.000 -0.443 0.000 0.700 188 D CB -1.361 39.064 40.800 -0.624 0.000 1.076 188 D HN 0.469 nan 8.370 nan 0.000 0.430 189 S N -0.500 114.986 115.700 -0.357 0.000 2.558 189 S HA 0.051 4.528 4.470 0.012 0.000 0.291 189 S C 0.798 175.121 174.600 -0.462 0.000 1.306 189 S CA 0.002 57.984 58.200 -0.363 0.000 1.056 189 S CB 0.719 63.743 63.200 -0.294 0.000 0.836 189 S HN 0.180 nan 8.310 nan 0.000 0.504 190 R N 1.796 122.080 120.500 -0.360 0.000 2.738 190 R HA 0.281 4.628 4.340 0.012 0.000 0.268 190 R C -0.872 175.159 176.300 -0.448 0.000 1.062 190 R CA 0.120 56.050 56.100 -0.283 0.000 1.158 190 R CB 0.289 30.425 30.300 -0.273 0.000 1.046 190 R HN 0.600 nan 8.270 nan 0.000 0.493 191 Y N -0.627 119.428 120.300 -0.407 0.000 2.528 191 Y HA 0.615 5.174 4.550 0.015 0.000 0.335 191 Y C 0.168 175.650 175.900 -0.697 0.000 1.093 191 Y CA -0.822 56.912 58.100 -0.610 0.000 1.134 191 Y CB 2.011 39.899 38.460 -0.953 0.000 1.253 191 Y HN 0.619 nan 8.280 nan 0.000 0.478 192 A N 1.786 124.533 122.820 -0.122 0.000 2.413 192 A HA 0.865 5.193 4.320 0.012 0.000 0.307 192 A C -2.126 175.598 177.584 0.234 0.000 1.087 192 A CA -0.699 51.387 52.037 0.082 0.000 0.750 192 A CB 1.632 20.675 19.000 0.072 0.000 1.296 192 A HN 0.656 nan 8.150 nan 0.000 0.423 193 L N 1.146 122.578 121.223 0.349 0.000 2.482 193 L HA 0.711 5.058 4.340 0.012 0.000 0.263 193 L C -0.124 176.863 176.870 0.194 0.000 0.957 193 L CA 0.197 55.208 54.840 0.284 0.000 0.836 193 L CB 2.282 44.554 42.059 0.357 0.000 1.324 193 L HN 0.990 nan 8.230 nan 0.000 0.406 194 S N 2.410 118.197 115.700 0.146 0.000 2.607 194 S HA 0.940 5.417 4.470 0.012 0.000 0.303 194 S C -0.660 174.030 174.600 0.150 0.000 1.086 194 S CA -0.488 57.791 58.200 0.132 0.000 0.995 194 S CB 1.877 65.132 63.200 0.093 0.000 1.084 194 S HN 0.822 nan 8.310 nan 0.000 0.507 195 S N 0.237 116.060 115.700 0.205 0.000 2.564 195 S HA 0.749 5.226 4.470 0.012 0.000 0.274 195 S C -1.605 173.233 174.600 0.396 0.000 1.124 195 S CA -0.886 57.497 58.200 0.305 0.000 0.869 195 S CB 1.164 64.595 63.200 0.384 0.000 1.105 195 S HN 0.815 nan 8.310 nan 0.000 0.472 196 R N 1.341 122.014 120.500 0.288 0.000 2.670 196 R HA 0.745 5.093 4.340 0.012 0.000 0.289 196 R C -1.439 174.751 176.300 -0.182 0.000 0.965 196 R CA -0.697 55.463 56.100 0.100 0.000 0.899 196 R CB 1.520 31.822 30.300 0.004 0.000 1.173 196 R HN 0.431 nan 8.270 nan 0.000 0.456 197 L N 1.356 122.240 121.223 -0.566 0.000 2.376 197 L HA 0.547 4.895 4.340 0.012 0.000 0.275 197 L C -0.998 175.588 176.870 -0.473 0.000 0.987 197 L CA -0.398 53.951 54.840 -0.819 0.000 0.828 197 L CB 1.494 42.562 42.059 -1.651 0.000 1.249 197 L HN 0.589 nan 8.230 nan 0.000 0.409 198 R N 4.357 124.673 120.500 -0.306 0.000 2.387 198 R HA 0.826 5.173 4.340 0.012 0.000 0.314 198 R C -1.119 175.087 176.300 -0.156 0.000 0.958 198 R CA -0.548 55.429 56.100 -0.205 0.000 0.846 198 R CB 1.488 31.703 30.300 -0.142 0.000 1.147 198 R HN 0.653 nan 8.270 nan 0.000 0.447 199 V N 0.509 120.365 119.914 -0.098 0.000 3.155 199 V HA 0.644 4.772 4.120 0.012 0.000 0.313 199 V C -0.060 176.061 176.094 0.044 0.000 1.162 199 V CA -0.976 61.317 62.300 -0.013 0.000 1.048 199 V CB 1.720 33.641 31.823 0.163 0.000 1.092 199 V HN 0.884 nan 8.190 nan 0.000 0.447 200 S N 0.968 116.721 115.700 0.089 0.000 2.585 200 S HA 0.537 5.014 4.470 0.012 0.000 0.273 200 S C 1.352 176.075 174.600 0.206 0.000 1.339 200 S CA 0.112 58.383 58.200 0.118 0.000 1.028 200 S CB 1.087 64.356 63.200 0.115 0.000 0.906 200 S HN 1.961 nan 8.310 nan 0.000 0.528 201 A N 2.146 125.063 122.820 0.161 0.000 1.908 201 A HA -0.086 4.241 4.320 0.012 0.000 0.218 201 A C 2.474 180.210 177.584 0.253 0.000 1.181 201 A CA 2.231 54.392 52.037 0.207 0.000 0.627 201 A CB -2.093 16.993 19.000 0.144 0.000 0.818 201 A HN 1.242 nan 8.150 nan 0.000 0.445 202 T N -3.431 111.246 114.554 0.204 0.000 2.803 202 T HA -0.182 4.175 4.350 0.012 0.000 0.269 202 T C 1.680 176.517 174.700 0.229 0.000 1.052 202 T CA 1.549 63.758 62.100 0.182 0.000 1.136 202 T CB -0.508 68.448 68.868 0.146 0.000 0.864 202 T HN 0.322 nan 8.240 nan 0.000 0.467 203 F N 0.499 120.548 119.950 0.166 0.000 2.206 203 F HA 0.147 4.687 4.527 0.020 0.000 0.298 203 F C 2.286 178.287 175.800 0.335 0.000 1.090 203 F CA 0.614 58.741 58.000 0.211 0.000 1.323 203 F CB -0.339 38.787 39.000 0.210 0.000 1.028 203 F HN 0.281 nan 8.300 nan 0.000 0.492 204 W N 1.474 122.933 121.300 0.264 0.000 2.374 204 W HA -0.167 4.503 4.660 0.016 0.000 0.288 204 W C 0.667 177.251 176.519 0.107 0.000 1.218 204 W CA 1.098 58.535 57.345 0.154 0.000 1.245 204 W CB -0.379 29.098 29.460 0.027 0.000 1.126 204 W HN 0.098 nan 8.180 nan 0.000 0.545 205 Q N 1.227 121.017 119.800 -0.017 0.000 2.404 205 Q HA -0.018 4.329 4.340 0.012 0.000 0.272 205 Q C -0.535 175.381 176.000 -0.140 0.000 0.939 205 Q CA 0.042 55.770 55.803 -0.124 0.000 0.945 205 Q CB -0.533 28.224 28.738 0.031 0.000 1.195 205 Q HN -0.015 nan 8.270 nan 0.000 0.415 206 N N 0.476 119.048 118.700 -0.213 0.000 2.504 206 N HA 0.174 4.922 4.740 0.012 0.000 0.280 206 N C -2.335 173.075 175.510 -0.167 0.000 1.052 206 N CA -2.227 50.717 53.050 -0.177 0.000 0.887 206 N CB 1.590 39.944 38.487 -0.221 0.000 1.323 206 N HN -0.135 nan 8.380 nan 0.000 0.509 207 P HA 0.007 nan 4.420 nan 0.000 0.234 207 P C 0.499 177.846 177.300 0.078 0.000 1.167 207 P CA 0.648 63.715 63.100 -0.054 0.000 0.763 207 P CB 0.487 32.132 31.700 -0.091 0.000 0.835 208 R N -1.077 119.451 120.500 0.046 0.000 2.297 208 R HA 0.121 4.468 4.340 0.012 0.000 0.197 208 R C 0.318 176.731 176.300 0.188 0.000 0.943 208 R CA -0.054 56.133 56.100 0.145 0.000 1.038 208 R CB -0.172 30.148 30.300 0.034 0.000 0.957 208 R HN 0.149 nan 8.270 nan 0.000 0.484 209 N N 1.156 119.844 118.700 -0.020 0.000 2.444 209 N HA 0.015 4.762 4.740 0.012 0.000 0.271 209 N C -1.138 174.108 175.510 -0.441 0.000 1.069 209 N CA 0.142 52.984 53.050 -0.348 0.000 0.965 209 N CB 0.827 38.888 38.487 -0.711 0.000 1.092 209 N HN 0.218 nan 8.380 nan 0.000 0.476 210 H N 2.505 121.027 119.070 -0.912 0.000 2.505 210 H HA 0.351 4.917 4.556 0.017 0.000 0.338 210 H C -1.095 173.733 175.328 -0.833 0.000 1.057 210 H CA -0.689 54.628 56.048 -1.219 0.000 1.202 210 H CB 0.633 29.495 29.762 -1.500 0.000 1.466 210 H HN 0.322 nan 8.280 nan 0.000 0.499 211 F N 4.428 124.179 119.950 -0.332 0.000 2.460 211 F HA 0.407 4.939 4.527 0.007 0.000 0.341 211 F C 0.192 175.933 175.800 -0.100 0.000 1.130 211 F CA -0.790 57.178 58.000 -0.053 0.000 0.962 211 F CB 1.525 40.656 39.000 0.218 0.000 1.171 211 F HN 0.347 nan 8.300 nan 0.000 0.436 212 R N 2.496 123.050 120.500 0.090 0.000 2.561 212 R HA 0.660 5.008 4.340 0.012 0.000 0.297 212 R C -1.613 174.731 176.300 0.073 0.000 0.969 212 R CA -0.541 55.562 56.100 0.006 0.000 0.879 212 R CB 1.663 31.850 30.300 -0.188 0.000 1.178 212 R HN 0.866 nan 8.270 nan 0.000 0.445 213 c N 4.285 122.762 118.600 -0.205 0.000 2.295 213 c HA 0.444 5.022 4.570 0.012 0.000 0.331 213 c C -0.419 173.516 174.090 -0.259 0.000 1.280 213 c CA -0.271 55.727 56.329 -0.552 0.000 1.746 213 c CB 0.871 42.800 42.510 -0.969 0.000 2.328 213 c HN 0.921 nan 8.230 nan 0.000 0.521 214 Q N 4.520 124.225 119.800 -0.159 0.000 2.331 214 Q HA 0.701 5.048 4.340 0.012 0.000 0.267 214 Q C -1.674 174.270 176.000 -0.093 0.000 1.006 214 Q CA -0.482 55.269 55.803 -0.086 0.000 0.818 214 Q CB 1.700 30.441 28.738 0.006 0.000 1.276 214 Q HN 0.699 nan 8.270 nan 0.000 0.450 215 V N 4.450 124.296 119.914 -0.113 0.000 2.407 215 V HA 0.262 4.390 4.120 0.012 0.000 0.291 215 V C -0.546 175.479 176.094 -0.115 0.000 1.018 215 V CA -0.703 61.525 62.300 -0.119 0.000 0.842 215 V CB 1.424 33.151 31.823 -0.161 0.000 0.996 215 V HN 0.817 nan 8.190 nan 0.000 0.426 216 Q N 3.957 123.686 119.800 -0.118 0.000 2.294 216 Q HA 0.432 4.779 4.340 0.012 0.000 0.257 216 Q C -1.301 174.535 176.000 -0.274 0.000 0.955 216 Q CA -0.446 55.222 55.803 -0.225 0.000 0.936 216 Q CB 0.944 29.515 28.738 -0.280 0.000 1.188 216 Q HN 0.669 nan 8.270 nan 0.000 0.420 217 F N 4.712 124.409 119.950 -0.421 0.000 2.420 217 F HA 0.384 4.916 4.527 0.009 0.000 0.342 217 F C -1.666 173.877 175.800 -0.427 0.000 1.113 217 F CA -0.762 57.040 58.000 -0.330 0.000 1.059 217 F CB 0.717 39.597 39.000 -0.199 0.000 1.128 217 F HN 0.475 nan 8.300 nan 0.000 0.475 218 Y N 5.297 125.096 120.300 -0.836 0.000 2.367 218 Y HA 0.577 5.133 4.550 0.009 0.000 0.342 218 Y C 0.675 175.991 175.900 -0.973 0.000 0.979 218 Y CA -0.024 57.670 58.100 -0.677 0.000 1.161 218 Y CB 1.186 39.367 38.460 -0.465 0.000 1.155 218 Y HN 0.793 nan 8.280 nan 0.000 0.503 219 G N 2.334 110.813 108.800 -0.535 0.000 3.259 219 G HA2 0.551 4.518 3.960 0.012 0.000 0.178 219 G HA3 0.551 4.518 3.960 0.012 0.000 0.178 219 G C -0.863 173.978 174.900 -0.098 0.000 1.129 219 G CA -1.006 43.878 45.100 -0.359 0.000 0.816 219 G HN 0.418 nan 8.290 nan 0.000 0.634 220 L N 0.907 122.102 121.223 -0.046 0.000 2.456 220 L HA 0.520 4.867 4.340 0.012 0.000 0.257 220 L C 0.814 177.663 176.870 -0.036 0.000 1.162 220 L CA -0.414 54.406 54.840 -0.033 0.000 0.808 220 L CB 1.439 43.460 42.059 -0.064 0.000 1.136 220 L HN 0.694 nan 8.230 nan 0.000 0.466 221 S N -1.091 114.601 115.700 -0.012 0.000 2.900 221 S HA 0.239 4.716 4.470 0.012 0.000 0.320 221 S C 0.643 175.243 174.600 0.001 0.000 1.130 221 S CA -0.617 57.577 58.200 -0.009 0.000 0.863 221 S CB 1.218 64.419 63.200 0.003 0.000 1.295 221 S HN 0.684 nan 8.310 nan 0.000 0.596 222 E N 1.619 121.821 120.200 0.004 0.000 2.118 222 E HA -0.269 4.089 4.350 0.012 0.000 0.195 222 E C 0.902 177.517 176.600 0.024 0.000 0.992 222 E CA 1.884 58.291 56.400 0.012 0.000 0.804 222 E CB -1.021 28.684 29.700 0.008 0.000 0.741 222 E HN 0.733 nan 8.360 nan 0.000 0.458 223 N N 1.060 119.774 118.700 0.022 0.000 2.467 223 N HA -0.014 4.733 4.740 0.012 0.000 0.184 223 N C -0.348 175.186 175.510 0.040 0.000 1.106 223 N CA 0.078 53.144 53.050 0.026 0.000 0.892 223 N CB 0.226 38.723 38.487 0.017 0.000 0.969 223 N HN 0.153 nan 8.380 nan 0.000 0.454 224 D N 1.451 121.882 120.400 0.051 0.000 2.304 224 D HA 0.019 4.666 4.640 0.012 0.000 0.250 224 D C -0.070 176.302 176.300 0.119 0.000 1.107 224 D CA 0.138 54.187 54.000 0.081 0.000 0.885 224 D CB 1.177 42.028 40.800 0.086 0.000 1.192 224 D HN 0.173 nan 8.370 nan 0.000 0.436 225 E N 1.753 122.031 120.200 0.129 0.000 2.354 225 E HA 0.136 4.494 4.350 0.012 0.000 0.269 225 E C -1.016 175.748 176.600 0.272 0.000 1.036 225 E CA -0.507 55.979 56.400 0.144 0.000 0.876 225 E CB 1.118 30.864 29.700 0.077 0.000 1.009 225 E HN 0.430 nan 8.360 nan 0.000 0.416 226 W N 4.427 125.725 121.300 -0.003 0.000 2.900 226 W HA 0.185 4.853 4.660 0.013 0.000 0.336 226 W C -0.654 175.858 176.519 -0.010 0.000 1.064 226 W CA -0.511 56.828 57.345 -0.009 0.000 1.237 226 W CB 1.958 31.413 29.460 -0.008 0.000 1.391 226 W HN 0.714 nan 8.180 nan 0.000 0.468 227 T N -0.215 113.951 114.554 -0.647 0.000 3.144 227 T HA 0.158 4.516 4.350 0.012 0.000 0.290 227 T C 0.103 174.480 174.700 -0.538 0.000 0.966 227 T CA -0.121 61.719 62.100 -0.434 0.000 0.907 227 T CB 0.536 69.240 68.868 -0.273 0.000 1.152 227 T HN 0.293 nan 8.240 nan 0.000 0.532 228 Q N 1.615 120.817 119.800 -0.997 0.000 2.256 228 Q HA 0.334 4.681 4.340 0.012 0.000 0.232 228 Q C 0.335 176.268 176.000 -0.112 0.000 0.965 228 Q CA -0.385 55.094 55.803 -0.540 0.000 0.908 228 Q CB 1.103 29.470 28.738 -0.619 0.000 1.209 228 Q HN 0.107 nan 8.270 nan 0.000 0.489 229 D N 0.830 121.220 120.400 -0.016 0.000 2.084 229 D HA -0.113 4.534 4.640 0.012 0.000 0.194 229 D C 0.577 176.967 176.300 0.150 0.000 0.990 229 D CA 1.092 55.128 54.000 0.060 0.000 0.826 229 D CB 0.054 40.878 40.800 0.041 0.000 0.971 229 D HN 0.478 nan 8.370 nan 0.000 0.453 230 R N 0.833 121.451 120.500 0.197 0.000 2.734 230 R HA 0.357 4.705 4.340 0.012 0.000 0.266 230 R C 0.094 176.569 176.300 0.292 0.000 1.044 230 R CA -0.323 55.911 56.100 0.222 0.000 1.128 230 R CB 0.309 30.743 30.300 0.224 0.000 1.010 230 R HN -0.077 nan 8.270 nan 0.000 0.461 231 A N 2.297 125.197 122.820 0.134 0.000 2.540 231 A HA 0.003 4.331 4.320 0.012 0.000 0.239 231 A C 0.210 177.683 177.584 -0.185 0.000 1.061 231 A CA -0.116 51.938 52.037 0.028 0.000 0.758 231 A CB 0.094 19.083 19.000 -0.018 0.000 0.991 231 A HN 0.797 nan 8.150 nan 0.000 0.502 232 K N 3.565 123.697 120.400 -0.447 0.000 2.491 232 K HA 0.056 4.383 4.320 0.012 0.000 0.279 232 K C -2.052 174.125 176.600 -0.705 0.000 1.026 232 K CA -0.887 54.697 56.287 -1.173 0.000 1.070 232 K CB 0.403 32.446 32.500 -0.762 0.000 0.887 232 K HN 0.443 nan 8.250 nan 0.000 0.481 233 P HA 0.009 nan 4.420 nan 0.000 0.230 233 P C -0.133 177.119 177.300 -0.081 0.000 1.791 233 P CA -0.323 62.596 63.100 -0.300 0.000 1.020 233 P CB -0.205 31.347 31.700 -0.246 0.000 1.977 234 V N -0.226 119.624 119.914 -0.108 0.000 3.133 234 V HA 0.303 4.431 4.120 0.012 0.000 0.305 234 V C 0.678 176.793 176.094 0.035 0.000 1.084 234 V CA -0.304 61.964 62.300 -0.054 0.000 1.089 234 V CB -0.500 31.274 31.823 -0.081 0.000 1.073 234 V HN 0.177 nan 8.190 nan 0.000 0.477 235 T N 4.215 118.743 114.554 -0.043 0.000 2.934 235 T HA 0.376 4.733 4.350 0.012 0.000 0.306 235 T C -0.026 174.628 174.700 -0.076 0.000 1.042 235 T CA 0.504 62.536 62.100 -0.114 0.000 1.145 235 T CB -0.290 68.490 68.868 -0.146 0.000 0.982 235 T HN 1.089 nan 8.240 nan 0.000 0.544 236 Q N 1.500 121.249 119.800 -0.084 0.000 2.721 236 Q HA 0.501 4.848 4.340 0.012 0.000 0.282 236 Q C -1.801 174.140 176.000 -0.097 0.000 0.932 236 Q CA -0.959 54.803 55.803 -0.068 0.000 0.816 236 Q CB 0.920 29.649 28.738 -0.016 0.000 1.506 236 Q HN 0.508 nan 8.270 nan 0.000 0.399 237 I N 1.639 122.145 120.570 -0.107 0.000 2.353 237 I HA 0.473 4.651 4.170 0.012 0.000 0.293 237 I C -0.704 175.358 176.117 -0.091 0.000 0.992 237 I CA -1.067 60.166 61.300 -0.112 0.000 1.268 237 I CB 1.812 39.734 38.000 -0.130 0.000 1.387 237 I HN 0.411 nan 8.210 nan 0.000 0.478 238 V N 5.170 125.029 119.914 -0.091 0.000 2.495 238 V HA 0.522 4.650 4.120 0.012 0.000 0.298 238 V C -0.221 175.818 176.094 -0.091 0.000 1.031 238 V CA -0.410 61.840 62.300 -0.082 0.000 0.871 238 V CB 1.749 33.525 31.823 -0.079 0.000 0.988 238 V HN 0.768 nan 8.190 nan 0.000 0.432 239 S N 2.650 118.303 115.700 -0.080 0.000 2.595 239 S HA 0.956 5.434 4.470 0.012 0.000 0.281 239 S C -0.700 173.865 174.600 -0.058 0.000 1.117 239 S CA 0.188 58.336 58.200 -0.087 0.000 0.873 239 S CB 1.987 65.129 63.200 -0.097 0.000 1.108 239 S HN 1.355 nan 8.310 nan 0.000 0.477 240 A N 1.936 124.718 122.820 -0.063 0.000 2.566 240 A HA 0.915 5.242 4.320 0.012 0.000 0.292 240 A C -1.201 176.389 177.584 0.010 0.000 1.112 240 A CA -0.698 51.326 52.037 -0.022 0.000 0.707 240 A CB 1.520 20.494 19.000 -0.043 0.000 1.302 240 A HN 0.937 nan 8.150 nan 0.000 0.409 241 E N -0.408 119.841 120.200 0.081 0.000 2.433 241 E HA 0.774 5.131 4.350 0.012 0.000 0.278 241 E C -0.872 175.864 176.600 0.226 0.000 0.976 241 E CA -0.868 55.621 56.400 0.148 0.000 0.793 241 E CB 1.982 31.818 29.700 0.227 0.000 1.311 241 E HN 1.503 nan 8.360 nan 0.000 0.460 242 A N 0.713 123.712 122.820 0.297 0.000 2.556 242 A HA 0.683 5.011 4.320 0.012 0.000 0.294 242 A C -2.153 175.678 177.584 0.412 0.000 1.091 242 A CA -0.848 51.438 52.037 0.414 0.000 0.704 242 A CB 0.963 20.244 19.000 0.468 0.000 1.300 242 A HN 0.565 nan 8.150 nan 0.000 0.406 243 W N 0.425 121.951 121.300 0.377 0.000 2.627 243 W HA 0.581 5.252 4.660 0.020 0.000 0.339 243 W C 0.852 177.315 176.519 -0.093 0.000 1.058 243 W CA 0.243 57.727 57.345 0.231 0.000 1.223 243 W CB 1.714 31.209 29.460 0.058 0.000 1.389 243 W HN 1.082 nan 8.180 nan 0.000 0.541 244 G N 1.389 110.175 108.800 -0.023 0.000 2.716 244 G HA2 0.448 4.415 3.960 0.012 0.000 0.251 244 G HA3 0.448 4.415 3.960 0.012 0.000 0.251 244 G C -0.894 173.635 174.900 -0.619 0.000 1.224 244 G CA -0.523 44.069 45.100 -0.846 0.000 0.891 244 G HN 0.480 nan 8.290 nan 0.000 0.561 245 R N -0.508 119.514 120.500 -0.796 0.000 2.538 245 R HA 0.521 4.868 4.340 0.012 0.000 0.292 245 R C 0.149 176.304 176.300 -0.241 0.000 1.008 245 R CA -0.502 55.390 56.100 -0.346 0.000 0.896 245 R CB 1.885 32.081 30.300 -0.173 0.000 1.187 245 R HN 0.791 nan 8.270 nan 0.000 0.440 246 A N 2.377 125.116 122.820 -0.135 0.000 2.520 246 A HA 0.006 4.334 4.320 0.012 0.000 0.235 246 A C 0.121 177.685 177.584 -0.034 0.000 1.065 246 A CA 0.080 52.070 52.037 -0.079 0.000 0.764 246 A CB 0.126 19.093 19.000 -0.056 0.000 1.002 246 A HN 0.771 nan 8.150 nan 0.000 0.502 247 D N 0.000 120.395 120.400 -0.009 0.000 6.856 247 D HA 0.000 4.647 4.640 0.012 0.000 0.175 247 D CA 0.000 54.015 54.000 0.025 0.000 0.868 247 D CB 0.000 40.820 40.800 0.033 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683