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 1ex3_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGLSRIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYTNAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.195 174.090 0.175 0.000 1.270 1 c CA 0.000 56.416 56.329 0.145 0.000 1.963 1 c CB 0.000 42.571 42.510 0.102 0.000 2.134 2 G N 1.242 110.201 108.800 0.265 0.000 2.361 2 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.294 2 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.294 2 G C -0.084 175.082 174.900 0.443 0.000 1.004 2 G CA 0.677 46.005 45.100 0.380 0.000 0.870 2 G HN 1.989 nan 8.290 nan 0.000 0.510 3 V N 1.449 121.573 119.914 0.349 0.000 2.383 3 V HA 0.278 4.398 4.120 -0.000 0.000 0.264 3 V C -1.736 174.447 176.094 0.148 0.000 1.001 3 V CA -1.372 61.060 62.300 0.221 0.000 0.828 3 V CB 1.730 33.623 31.823 0.117 0.000 1.069 3 V HN 0.173 nan 8.190 nan 0.000 0.451 4 P HA 0.142 nan 4.420 nan 0.000 0.268 4 P C 0.846 178.101 177.300 -0.075 0.000 1.208 4 P CA 0.095 63.156 63.100 -0.065 0.000 0.777 4 P CB 1.035 32.585 31.700 -0.250 0.000 0.875 5 A N 2.491 125.242 122.820 -0.115 0.000 2.066 5 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 5 A C 1.012 178.529 177.584 -0.112 0.000 1.157 5 A CA 0.995 52.977 52.037 -0.091 0.000 0.670 5 A CB -0.562 18.383 19.000 -0.093 0.000 0.804 5 A HN 0.530 nan 8.150 nan 0.000 0.453 6 I N 1.306 121.775 120.570 -0.167 0.000 2.502 6 I HA 0.118 4.288 4.170 -0.000 0.000 0.276 6 I C -0.732 175.244 176.117 -0.236 0.000 1.057 6 I CA -0.543 60.642 61.300 -0.192 0.000 1.163 6 I CB 1.228 39.090 38.000 -0.230 0.000 1.288 6 I HN 0.191 nan 8.210 nan 0.000 0.479 7 Q N 6.786 126.488 119.800 -0.164 0.000 2.274 7 Q HA 0.173 4.513 4.340 -0.000 0.000 0.280 7 Q C -2.120 173.745 176.000 -0.225 0.000 1.047 7 Q CA -1.304 54.406 55.803 -0.155 0.000 0.907 7 Q CB 0.506 29.212 28.738 -0.054 0.000 1.171 7 Q HN 0.300 nan 8.270 nan 0.000 0.381 8 P HA 0.055 nan 4.420 nan 0.000 0.271 8 P C -0.665 176.543 177.300 -0.153 0.000 1.218 8 P CA -0.158 62.676 63.100 -0.443 0.000 0.780 8 P CB 0.590 31.703 31.700 -0.978 0.000 0.901 9 V N 4.120 123.977 119.914 -0.095 0.000 2.347 9 V HA 0.312 4.432 4.120 -0.000 0.000 0.280 9 V C 0.319 176.444 176.094 0.052 0.000 1.021 9 V CA -0.388 61.906 62.300 -0.009 0.000 0.847 9 V CB 0.669 32.481 31.823 -0.018 0.000 0.990 9 V HN 0.377 nan 8.190 nan 0.000 0.444 10 L N 5.046 126.321 121.223 0.087 0.000 2.318 10 L HA 0.488 4.828 4.340 -0.000 0.000 0.277 10 L C 0.702 177.622 176.870 0.083 0.000 1.008 10 L CA -0.049 54.860 54.840 0.115 0.000 0.846 10 L CB 1.877 44.038 42.059 0.170 0.000 1.220 10 L HN 0.826 nan 8.230 nan 0.000 0.423 11 S N 1.905 117.644 115.700 0.065 0.000 2.652 11 S HA 0.332 4.802 4.470 -0.000 0.000 0.267 11 S C 1.295 175.924 174.600 0.048 0.000 1.201 11 S CA 0.189 58.419 58.200 0.049 0.000 0.996 11 S CB 1.476 64.699 63.200 0.038 0.000 1.054 11 S HN 0.663 nan 8.310 nan 0.000 0.561 12 G N -0.180 108.643 108.800 0.038 0.000 2.430 12 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 12 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 12 G C 1.130 176.048 174.900 0.030 0.000 1.146 12 G CA 0.264 45.385 45.100 0.034 0.000 0.793 12 G HN 0.536 nan 8.290 nan 0.000 0.537 13 L N 2.307 123.547 121.223 0.028 0.000 2.263 13 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 13 L C 3.070 179.954 176.870 0.023 0.000 1.111 13 L CA 1.755 56.608 54.840 0.023 0.000 0.773 13 L CB -0.649 41.423 42.059 0.021 0.000 0.906 13 L HN 0.412 nan 8.230 nan 0.000 0.439 14 S N -1.109 114.611 115.700 0.033 0.000 2.469 14 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 14 S C 1.867 176.480 174.600 0.021 0.000 0.998 14 S CA 0.642 58.861 58.200 0.032 0.000 0.957 14 S CB -0.369 62.864 63.200 0.056 0.000 0.764 14 S HN 0.495 nan 8.310 nan 0.000 0.514 15 R N 1.062 121.576 120.500 0.024 0.000 2.334 15 R HA 0.435 4.775 4.340 -0.000 0.000 0.216 15 R C 0.465 176.772 176.300 0.012 0.000 0.905 15 R CA 0.233 56.345 56.100 0.020 0.000 1.064 15 R CB -0.069 30.246 30.300 0.026 0.000 1.046 15 R HN 0.649 nan 8.270 nan 0.000 0.508 16 I N -3.750 116.825 120.570 0.009 0.000 2.722 16 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 16 I C 0.463 176.579 176.117 -0.001 0.000 1.161 16 I CA -0.994 60.309 61.300 0.005 0.000 1.032 16 I CB 1.902 39.906 38.000 0.008 0.000 1.244 16 I HN -0.120 nan 8.210 nan 0.000 0.421 17 V N 3.360 123.271 119.914 -0.005 0.000 0.685 17 V HA -0.404 3.716 4.120 -0.000 0.000 0.092 17 V C 0.840 176.922 176.094 -0.019 0.000 0.873 17 V CA 1.757 64.050 62.300 -0.012 0.000 3.116 17 V CB -1.468 30.349 31.823 -0.011 0.000 0.245 17 V HN 1.012 nan 8.190 nan 0.000 0.188 18 N N 1.321 120.007 118.700 -0.023 0.000 2.389 18 N HA 0.465 5.205 4.740 -0.000 0.000 0.260 18 N C 0.414 175.907 175.510 -0.028 0.000 1.191 18 N CA 0.488 53.519 53.050 -0.032 0.000 0.885 18 N CB 1.014 39.476 38.487 -0.042 0.000 1.162 18 N HN 1.254 nan 8.380 nan 0.000 0.512 19 G N 2.284 111.072 108.800 -0.020 0.000 2.598 19 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.269 19 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.269 19 G C -0.470 174.426 174.900 -0.007 0.000 1.289 19 G CA 0.078 45.168 45.100 -0.017 0.000 0.926 19 G HN 0.477 nan 8.290 nan 0.000 0.567 20 E N -1.042 119.158 120.200 -0.000 0.000 2.413 20 E HA 0.625 4.975 4.350 -0.000 0.000 0.277 20 E C -0.192 176.424 176.600 0.026 0.000 0.958 20 E CA -0.803 55.607 56.400 0.017 0.000 0.779 20 E CB 1.675 31.396 29.700 0.035 0.000 1.278 20 E HN 0.714 nan 8.360 nan 0.000 0.456 21 E N 0.121 120.347 120.200 0.043 0.000 2.458 21 E HA 0.215 4.565 4.350 -0.000 0.000 0.264 21 E C -0.901 175.776 176.600 0.128 0.000 1.097 21 E CA 0.299 56.744 56.400 0.076 0.000 0.973 21 E CB 0.658 30.426 29.700 0.112 0.000 0.963 21 E HN 0.523 nan 8.360 nan 0.000 0.451 22 A N 2.308 125.257 122.820 0.216 0.000 2.356 22 A HA 0.413 4.733 4.320 -0.000 0.000 0.323 22 A C -0.822 176.879 177.584 0.195 0.000 1.119 22 A CA -0.731 51.461 52.037 0.260 0.000 0.790 22 A CB 1.425 20.690 19.000 0.442 0.000 1.273 22 A HN 0.405 nan 8.150 nan 0.000 0.452 23 V N 3.119 123.022 119.914 -0.019 0.000 2.529 23 V HA 0.162 4.282 4.120 -0.000 0.000 0.292 23 V C -2.018 173.899 176.094 -0.295 0.000 1.028 23 V CA -0.760 61.437 62.300 -0.171 0.000 1.074 23 V CB 0.758 32.456 31.823 -0.209 0.000 0.958 23 V HN 0.721 nan 8.190 nan 0.000 0.481 24 P HA 0.167 nan 4.420 nan 0.000 0.261 24 P C 0.908 177.944 177.300 -0.441 0.000 1.203 24 P CA 1.326 63.891 63.100 -0.893 0.000 0.767 24 P CB 0.383 31.250 31.700 -1.389 0.000 0.785 25 G N 3.231 111.867 108.800 -0.273 0.000 2.199 25 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.254 25 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.254 25 G C 1.310 175.985 174.900 -0.376 0.000 0.982 25 G CA 0.522 45.471 45.100 -0.252 0.000 0.632 25 G HN 0.541 nan 8.290 nan 0.000 0.529 26 S N -1.503 113.911 115.700 -0.477 0.000 2.440 26 S HA -0.055 4.414 4.470 -0.000 0.000 0.240 26 S C 0.718 174.574 174.600 -1.241 0.000 1.014 26 S CA 1.420 59.118 58.200 -0.836 0.000 0.980 26 S CB -0.345 62.329 63.200 -0.877 0.000 0.775 26 S HN 0.850 nan 8.310 nan 0.000 0.499 27 W N 1.198 122.221 121.300 -0.461 0.000 2.516 27 W HA 0.469 5.129 4.660 -0.000 0.000 0.293 27 W C -2.555 173.389 176.519 -0.959 0.000 1.006 27 W CA -1.997 54.855 57.345 -0.821 0.000 1.483 27 W CB 1.420 30.576 29.460 -0.506 0.000 1.316 27 W HN 0.020 nan 8.180 nan 0.000 0.411 28 P HA -0.087 nan 4.420 nan 0.000 0.222 28 P C 1.196 178.206 177.300 -0.483 0.000 1.157 28 P CA 1.122 63.846 63.100 -0.627 0.000 0.816 28 P CB 0.032 31.439 31.700 -0.488 0.000 0.813 29 W N 0.589 121.864 121.300 -0.042 0.000 2.961 29 W HA 0.176 4.835 4.660 -0.000 0.000 0.240 29 W C 0.345 176.875 176.519 0.018 0.000 1.305 29 W CA -0.593 56.730 57.345 -0.035 0.000 1.465 29 W CB -1.958 27.493 29.460 -0.014 0.000 1.135 29 W HN -0.038 nan 8.180 nan 0.000 0.688 30 Q N 2.724 122.509 119.800 -0.025 0.000 2.314 30 Q HA 0.413 4.752 4.340 -0.000 0.000 0.257 30 Q C -0.433 175.648 176.000 0.136 0.000 0.975 30 Q CA -0.473 55.403 55.803 0.122 0.000 0.933 30 Q CB 1.072 29.817 28.738 0.012 0.000 1.195 30 Q HN 0.196 nan 8.270 nan 0.000 0.426 31 V N 1.256 121.273 119.914 0.170 0.000 3.046 31 V HA 0.914 5.034 4.120 -0.000 0.000 0.316 31 V C -0.440 175.739 176.094 0.142 0.000 1.104 31 V CA -0.575 61.811 62.300 0.143 0.000 1.006 31 V CB 1.754 33.639 31.823 0.103 0.000 1.058 31 V HN 0.832 nan 8.190 nan 0.000 0.440 32 S N 1.631 117.348 115.700 0.027 0.000 2.513 32 S HA 0.812 5.281 4.470 -0.000 0.000 0.299 32 S C -0.935 173.594 174.600 -0.117 0.000 1.087 32 S CA -0.783 57.369 58.200 -0.080 0.000 1.012 32 S CB 1.394 64.341 63.200 -0.421 0.000 1.044 32 S HN 0.791 nan 8.310 nan 0.000 0.485 33 L N 2.451 123.544 121.223 -0.217 0.000 2.282 33 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 33 L C 0.079 176.676 176.870 -0.455 0.000 1.033 33 L CA -0.438 54.140 54.840 -0.437 0.000 0.807 33 L CB 1.311 42.823 42.059 -0.913 0.000 1.209 33 L HN 0.697 nan 8.230 nan 0.000 0.423 34 Q N 1.566 121.288 119.800 -0.130 0.000 2.365 34 Q HA 0.289 4.629 4.340 -0.000 0.000 0.269 34 Q C -0.937 175.246 176.000 0.305 0.000 1.061 34 Q CA -0.926 54.927 55.803 0.083 0.000 0.816 34 Q CB 2.736 31.491 28.738 0.028 0.000 1.325 34 Q HN 0.673 nan 8.270 nan 0.000 0.446 35 D N 0.601 121.257 120.400 0.427 0.000 2.425 35 D HA 0.064 4.704 4.640 -0.000 0.000 0.274 35 D C 0.427 176.831 176.300 0.173 0.000 1.242 35 D CA -0.187 54.003 54.000 0.316 0.000 1.060 35 D CB 0.676 41.609 40.800 0.221 0.000 1.112 35 D HN 0.376 nan 8.370 nan 0.000 0.561 36 K N -1.036 119.431 120.400 0.110 0.000 1.969 36 K HA -0.174 4.146 4.320 -0.000 0.000 0.216 36 K C 2.137 178.779 176.600 0.071 0.000 1.048 36 K CA 2.009 58.338 56.287 0.070 0.000 0.948 36 K CB -1.225 31.298 32.500 0.039 0.000 0.726 36 K HN 0.624 nan 8.250 nan 0.000 0.442 37 T N -0.707 113.887 114.554 0.067 0.000 2.896 37 T HA -0.132 4.217 4.350 -0.000 0.000 0.270 37 T C 1.256 176.015 174.700 0.098 0.000 1.104 37 T CA 1.490 63.630 62.100 0.066 0.000 1.115 37 T CB -0.859 68.038 68.868 0.047 0.000 0.843 37 T HN 0.623 nan 8.240 nan 0.000 0.523 38 G N 0.586 109.466 108.800 0.135 0.000 2.255 38 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.239 38 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.239 38 G C -0.329 174.682 174.900 0.186 0.000 1.083 38 G CA -0.107 45.071 45.100 0.130 0.000 0.826 38 G HN 0.773 nan 8.290 nan 0.000 0.493 39 F N 2.228 122.231 119.950 0.088 0.000 2.391 39 F HA 0.610 5.136 4.527 -0.000 0.000 0.359 39 F C 0.758 176.639 175.800 0.136 0.000 1.122 39 F CA -1.648 56.404 58.000 0.086 0.000 1.120 39 F CB 0.566 39.602 39.000 0.060 0.000 1.142 39 F HN 0.395 nan 8.300 nan 0.000 0.483 40 H N 7.100 125.849 119.070 -0.535 0.000 3.138 40 H HA 0.091 4.647 4.556 -0.000 0.000 0.275 40 H C -0.106 174.764 175.328 -0.764 0.000 0.997 40 H CA 0.254 55.973 56.048 -0.548 0.000 1.460 40 H CB 0.006 29.452 29.762 -0.526 0.000 1.524 40 H HN 0.622 nan 8.280 nan 0.000 0.532 41 F N 1.598 121.052 119.950 -0.827 0.000 2.789 41 F HA 0.414 4.941 4.527 -0.000 0.000 0.320 41 F C -0.319 175.278 175.800 -0.338 0.000 1.079 41 F CA -0.835 56.807 58.000 -0.596 0.000 1.205 41 F CB -0.203 38.800 39.000 0.006 0.000 1.046 41 F HN 0.499 nan 8.300 nan 0.000 0.586 42 c N 0.288 118.449 118.600 -0.731 0.000 3.318 42 c HA 0.895 5.465 4.570 -0.000 0.000 0.329 42 c C 0.303 174.378 174.090 -0.024 0.000 1.449 42 c CA -0.262 55.883 56.329 -0.306 0.000 1.397 42 c CB 1.374 43.713 42.510 -0.285 0.000 1.810 42 c HN 0.663 nan 8.230 nan 0.000 0.449 43 G N -0.320 108.504 108.800 0.041 0.000 2.533 43 G HA2 0.781 4.741 3.960 -0.000 0.000 0.304 43 G HA3 0.781 4.741 3.960 -0.000 0.000 0.304 43 G C -0.739 174.195 174.900 0.057 0.000 1.263 43 G CA 0.173 45.342 45.100 0.115 0.000 0.964 43 G HN 1.289 nan 8.290 nan 0.000 0.479 44 G N -1.004 107.848 108.800 0.086 0.000 2.721 44 G HA2 0.635 4.595 3.960 -0.000 0.000 0.296 44 G HA3 0.635 4.595 3.960 -0.000 0.000 0.296 44 G C -1.244 173.737 174.900 0.136 0.000 1.383 44 G CA -0.451 44.701 45.100 0.087 0.000 0.788 44 G HN 0.971 nan 8.290 nan 0.000 0.500 45 S N -0.561 115.228 115.700 0.148 0.000 2.614 45 S HA 0.469 4.939 4.470 -0.000 0.000 0.288 45 S C -0.724 174.010 174.600 0.224 0.000 1.137 45 S CA -0.463 57.863 58.200 0.210 0.000 0.992 45 S CB 1.591 64.859 63.200 0.113 0.000 1.026 45 S HN 0.526 nan 8.310 nan 0.000 0.486 46 L N 3.700 125.100 121.223 0.295 0.000 2.369 46 L HA 0.341 4.680 4.340 -0.000 0.000 0.279 46 L C 1.298 178.345 176.870 0.294 0.000 1.108 46 L CA 0.030 55.057 54.840 0.312 0.000 0.852 46 L CB 0.188 42.449 42.059 0.336 0.000 1.169 46 L HN 0.802 nan 8.230 nan 0.000 0.452 47 I N 0.106 120.834 120.570 0.263 0.000 3.968 47 I HA 0.329 4.499 4.170 -0.000 0.000 0.328 47 I C 0.398 176.663 176.117 0.246 0.000 1.290 47 I CA -0.044 61.370 61.300 0.191 0.000 1.163 47 I CB 0.093 38.161 38.000 0.114 0.000 1.024 47 I HN 0.726 nan 8.210 nan 0.000 0.413 48 N N 0.677 119.598 118.700 0.368 0.000 3.387 48 N HA 0.042 4.782 4.740 -0.000 0.000 0.294 48 N C -0.022 175.728 175.510 0.400 0.000 1.519 48 N CA -0.113 53.178 53.050 0.402 0.000 0.875 48 N CB 0.310 38.948 38.487 0.251 0.000 1.657 48 N HN 0.065 nan 8.380 nan 0.000 0.527 49 E N -0.785 119.403 120.200 -0.019 0.000 2.479 49 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 49 E C -0.373 176.160 176.600 -0.111 0.000 1.049 49 E CA 0.265 56.426 56.400 -0.398 0.000 0.870 49 E CB -0.227 28.831 29.700 -1.069 0.000 0.944 49 E HN 0.562 nan 8.360 nan 0.000 0.492 50 N N -0.506 118.225 118.700 0.051 0.000 2.210 50 N HA 0.089 4.829 4.740 -0.000 0.000 0.203 50 N C -0.856 174.511 175.510 -0.238 0.000 1.175 50 N CA 0.122 53.135 53.050 -0.062 0.000 0.894 50 N CB 0.580 39.051 38.487 -0.027 0.000 1.041 50 N HN 0.068 nan 8.380 nan 0.000 0.506 51 W N 0.309 121.627 121.300 0.031 0.000 2.950 51 W HA 0.569 5.228 4.660 -0.000 0.000 0.340 51 W C -0.722 175.845 176.519 0.081 0.000 1.139 51 W CA -0.532 56.833 57.345 0.032 0.000 1.188 51 W CB 1.331 30.782 29.460 -0.015 0.000 1.426 51 W HN -0.467 nan 8.180 nan 0.000 0.531 52 V N 3.106 123.221 119.914 0.335 0.000 2.482 52 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 52 V C -0.386 175.850 176.094 0.237 0.000 1.026 52 V CA -1.054 61.392 62.300 0.244 0.000 0.856 52 V CB 1.413 33.337 31.823 0.169 0.000 1.001 52 V HN 0.356 nan 8.190 nan 0.000 0.424 53 V N 4.106 124.137 119.914 0.195 0.000 2.775 53 V HA 0.660 4.780 4.120 -0.000 0.000 0.299 53 V C 0.449 176.618 176.094 0.124 0.000 1.062 53 V CA 0.326 62.728 62.300 0.170 0.000 1.063 53 V CB 1.377 33.270 31.823 0.118 0.000 0.994 53 V HN 0.978 nan 8.190 nan 0.000 0.483 54 T N 1.845 116.464 114.554 0.109 0.000 2.749 54 T HA 0.628 4.978 4.350 -0.000 0.000 0.310 54 T C -0.967 173.721 174.700 -0.020 0.000 1.496 54 T CA 0.121 62.248 62.100 0.044 0.000 1.006 54 T CB 1.526 70.418 68.868 0.040 0.000 1.457 54 T HN 1.149 nan 8.240 nan 0.000 0.497 55 A N 1.359 124.120 122.820 -0.098 0.000 2.366 55 A HA 0.706 5.026 4.320 -0.000 0.000 0.272 55 A C 1.575 178.969 177.584 -0.317 0.000 1.135 55 A CA 0.343 52.251 52.037 -0.215 0.000 0.804 55 A CB 0.133 18.960 19.000 -0.289 0.000 1.064 55 A HN 1.305 nan 8.150 nan 0.000 0.499 56 A N 1.859 124.453 122.820 -0.377 0.000 1.865 56 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 56 A C 1.743 179.084 177.584 -0.405 0.000 1.191 56 A CA 1.805 53.530 52.037 -0.520 0.000 0.623 56 A CB -1.128 17.188 19.000 -1.141 0.000 0.826 56 A HN 1.139 nan 8.150 nan 0.000 0.444 57 H N -1.843 117.035 119.070 -0.320 0.000 2.566 57 H HA 0.030 4.586 4.556 -0.000 0.000 0.277 57 H C 1.201 176.560 175.328 0.051 0.000 1.046 57 H CA 0.913 56.941 56.048 -0.033 0.000 1.172 57 H CB -0.763 29.065 29.762 0.110 0.000 1.319 57 H HN 0.392 nan 8.280 nan 0.000 0.621 58 c N 0.669 119.122 118.600 -0.246 0.000 2.618 58 c HA 0.228 4.798 4.570 -0.000 0.000 0.264 58 c C 1.916 176.075 174.090 0.115 0.000 1.334 58 c CA 0.559 56.876 56.329 -0.020 0.000 1.731 58 c CB -0.988 41.532 42.510 0.016 0.000 1.852 58 c HN 0.899 nan 8.230 nan 0.000 0.566 59 G N 1.919 110.749 108.800 0.049 0.000 2.421 59 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.300 59 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.300 59 G C 0.046 174.984 174.900 0.063 0.000 0.974 59 G CA 0.538 45.670 45.100 0.052 0.000 1.062 59 G HN 0.492 nan 8.290 nan 0.000 0.514 60 V N 0.258 120.261 119.914 0.147 0.000 2.715 60 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 60 V C 0.950 177.125 176.094 0.135 0.000 1.054 60 V CA 0.316 62.753 62.300 0.228 0.000 1.077 60 V CB 1.110 33.108 31.823 0.293 0.000 0.972 60 V HN 0.944 nan 8.190 nan 0.000 0.484 61 T N -1.232 113.396 114.554 0.123 0.000 2.887 61 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 61 T C 0.975 175.722 174.700 0.079 0.000 1.087 61 T CA 0.126 62.270 62.100 0.073 0.000 1.009 61 T CB 1.477 70.362 68.868 0.030 0.000 1.203 61 T HN 0.912 nan 8.240 nan 0.000 0.518 62 T N -0.732 113.849 114.554 0.045 0.000 3.093 62 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 62 T C 1.541 176.265 174.700 0.040 0.000 1.170 62 T CA 1.379 63.500 62.100 0.036 0.000 1.072 62 T CB -1.179 67.695 68.868 0.010 0.000 0.863 62 T HN 0.709 nan 8.240 nan 0.000 0.562 63 S N 0.086 115.816 115.700 0.050 0.000 2.470 63 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 63 S C 0.631 175.282 174.600 0.084 0.000 1.024 63 S CA -0.394 57.834 58.200 0.048 0.000 0.931 63 S CB 0.023 63.239 63.200 0.027 0.000 0.791 63 S HN 0.554 nan 8.310 nan 0.000 0.513 64 D N 1.371 121.853 120.400 0.137 0.000 2.393 64 D HA 0.449 5.089 4.640 -0.000 0.000 0.246 64 D C -0.412 175.968 176.300 0.133 0.000 1.275 64 D CA -0.082 54.048 54.000 0.218 0.000 0.979 64 D CB 1.276 42.317 40.800 0.402 0.000 1.101 64 D HN 0.131 nan 8.370 nan 0.000 0.505 65 V N -0.091 119.890 119.914 0.112 0.000 2.971 65 V HA 0.286 4.405 4.120 -0.000 0.000 0.309 65 V C -1.117 174.988 176.094 0.019 0.000 1.130 65 V CA -0.657 61.675 62.300 0.054 0.000 0.964 65 V CB 2.191 34.040 31.823 0.043 0.000 1.029 65 V HN 0.239 nan 8.190 nan 0.000 0.427 66 V N 6.668 126.589 119.914 0.011 0.000 2.432 66 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 66 V C -0.016 176.076 176.094 -0.003 0.000 1.043 66 V CA -0.249 62.051 62.300 -0.001 0.000 0.925 66 V CB 1.551 33.387 31.823 0.022 0.000 0.985 66 V HN 0.705 nan 8.190 nan 0.000 0.466 67 V N 4.242 124.138 119.914 -0.030 0.000 2.539 67 V HA 0.887 5.006 4.120 -0.000 0.000 0.292 67 V C 0.392 176.485 176.094 -0.002 0.000 1.045 67 V CA -0.351 61.929 62.300 -0.033 0.000 0.945 67 V CB 1.349 33.123 31.823 -0.082 0.000 0.993 67 V HN 0.998 nan 8.190 nan 0.000 0.464 68 A N 2.313 125.144 122.820 0.018 0.000 2.479 68 A HA 0.826 5.146 4.320 -0.000 0.000 0.296 68 A C 0.809 178.421 177.584 0.046 0.000 1.121 68 A CA -0.275 51.792 52.037 0.051 0.000 0.743 68 A CB 1.283 20.331 19.000 0.080 0.000 1.323 68 A HN 2.159 nan 8.150 nan 0.000 0.415 69 G N 0.163 108.994 108.800 0.052 0.000 2.356 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.296 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.296 69 G C -0.014 174.932 174.900 0.077 0.000 1.022 69 G CA 1.121 46.247 45.100 0.043 0.000 0.961 69 G HN 0.889 nan 8.290 nan 0.000 0.510 70 E N -2.119 118.155 120.200 0.123 0.000 2.250 70 E HA 0.758 5.108 4.350 -0.000 0.000 0.265 70 E C 0.556 177.370 176.600 0.357 0.000 1.033 70 E CA -0.829 55.665 56.400 0.157 0.000 0.888 70 E CB 0.807 30.526 29.700 0.032 0.000 1.151 70 E HN 0.273 nan 8.360 nan 0.000 0.412 71 F N 0.382 120.427 119.950 0.159 0.000 2.157 71 F HA 0.187 4.714 4.527 -0.000 0.000 0.277 71 F C -0.829 175.151 175.800 0.300 0.000 0.904 71 F CA -0.155 57.981 58.000 0.226 0.000 1.121 71 F CB 0.706 39.764 39.000 0.096 0.000 1.195 71 F HN 0.417 nan 8.300 nan 0.000 0.726 72 D N 1.294 121.714 120.400 0.034 0.000 2.453 72 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 72 D C 0.285 176.521 176.300 -0.107 0.000 1.088 72 D CA -0.185 53.730 54.000 -0.141 0.000 0.854 72 D CB 1.303 42.029 40.800 -0.123 0.000 1.076 72 D HN 0.371 nan 8.370 nan 0.000 0.533 73 Q N 2.386 122.033 119.800 -0.257 0.000 2.585 73 Q HA -0.031 4.309 4.340 -0.000 0.000 0.219 73 Q C 0.946 176.823 176.000 -0.205 0.000 0.984 73 Q CA 0.985 56.553 55.803 -0.391 0.000 0.915 73 Q CB 0.185 28.489 28.738 -0.724 0.000 0.967 73 Q HN 0.620 nan 8.270 nan 0.000 0.530 74 G N 0.171 108.903 108.800 -0.113 0.000 4.098 74 G HA2 0.206 4.165 3.960 -0.000 0.000 0.300 74 G HA3 0.206 4.165 3.960 -0.000 0.000 0.300 74 G C -0.628 174.254 174.900 -0.029 0.000 1.187 74 G CA -0.181 44.883 45.100 -0.060 0.000 0.964 74 G HN 0.028 nan 8.290 nan 0.000 0.559 75 S N -0.823 114.859 115.700 -0.030 0.000 2.594 75 S HA 0.526 4.996 4.470 -0.000 0.000 0.296 75 S C 0.777 175.375 174.600 -0.003 0.000 1.124 75 S CA -0.424 57.777 58.200 0.001 0.000 1.011 75 S CB 1.906 65.127 63.200 0.036 0.000 1.016 75 S HN -0.002 nan 8.310 nan 0.000 0.485 76 S N 2.383 118.084 115.700 0.003 0.000 2.503 76 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 76 S C 1.603 176.207 174.600 0.008 0.000 0.999 76 S CA 0.522 58.723 58.200 0.001 0.000 0.914 76 S CB 0.026 63.227 63.200 0.001 0.000 0.782 76 S HN 0.784 nan 8.310 nan 0.000 0.520 77 S N 1.834 117.543 115.700 0.016 0.000 2.474 77 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 77 S C 0.457 175.069 174.600 0.021 0.000 0.997 77 S CA 0.282 58.493 58.200 0.018 0.000 0.949 77 S CB -0.275 62.939 63.200 0.024 0.000 0.766 77 S HN 0.583 nan 8.310 nan 0.000 0.517 78 E N 2.077 122.292 120.200 0.025 0.000 2.502 78 E HA -0.005 4.345 4.350 -0.000 0.000 0.261 78 E C -0.090 176.521 176.600 0.019 0.000 0.974 78 E CA 0.252 56.670 56.400 0.030 0.000 0.936 78 E CB 0.330 30.061 29.700 0.050 0.000 0.926 78 E HN 0.066 nan 8.360 nan 0.000 0.459 79 K N 3.712 124.123 120.400 0.019 0.000 2.363 79 K HA 0.181 4.501 4.320 -0.000 0.000 0.240 79 K C -0.182 176.428 176.600 0.018 0.000 1.169 79 K CA -0.232 56.063 56.287 0.014 0.000 1.131 79 K CB -0.457 32.047 32.500 0.008 0.000 1.771 79 K HN 0.488 nan 8.250 nan 0.000 0.380 80 I N -1.375 119.205 120.570 0.016 0.000 2.607 80 I HA 0.329 4.498 4.170 -0.000 0.000 0.305 80 I C -0.418 175.709 176.117 0.018 0.000 0.995 80 I CA -0.804 60.507 61.300 0.018 0.000 1.148 80 I CB 1.631 39.633 38.000 0.004 0.000 1.323 80 I HN 0.083 nan 8.210 nan 0.000 0.461 81 Q N 4.411 124.227 119.800 0.026 0.000 2.278 81 Q HA 0.391 4.730 4.340 -0.000 0.000 0.257 81 Q C -1.143 174.868 176.000 0.019 0.000 0.928 81 Q CA -0.686 55.135 55.803 0.029 0.000 0.932 81 Q CB 2.078 30.848 28.738 0.053 0.000 1.221 81 Q HN 0.547 nan 8.270 nan 0.000 0.434 82 K N 3.352 123.759 120.400 0.012 0.000 2.292 82 K HA 0.363 4.683 4.320 -0.000 0.000 0.270 82 K C -1.027 175.580 176.600 0.011 0.000 1.062 82 K CA -0.247 56.044 56.287 0.006 0.000 0.916 82 K CB 0.594 33.096 32.500 0.002 0.000 1.166 82 K HN 0.325 nan 8.250 nan 0.000 0.458 83 L N 3.469 124.700 121.223 0.015 0.000 2.325 83 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 83 L C 0.105 176.980 176.870 0.008 0.000 1.023 83 L CA -0.910 53.937 54.840 0.011 0.000 0.811 83 L CB 0.984 43.051 42.059 0.015 0.000 1.249 83 L HN 0.280 nan 8.230 nan 0.000 0.431 84 K N 3.420 123.820 120.400 -0.000 0.000 2.185 84 K HA 0.531 4.851 4.320 -0.000 0.000 0.271 84 K C -0.559 176.033 176.600 -0.014 0.000 1.013 84 K CA -0.395 55.892 56.287 0.000 0.000 0.943 84 K CB 1.600 34.100 32.500 -0.001 0.000 0.998 84 K HN 0.461 nan 8.250 nan 0.000 0.468 85 I N 1.434 122.002 120.570 -0.004 0.000 2.385 85 I HA 0.110 4.279 4.170 -0.000 0.000 0.294 85 I C 1.098 177.199 176.117 -0.026 0.000 0.988 85 I CA -0.404 60.886 61.300 -0.017 0.000 1.265 85 I CB 1.700 39.709 38.000 0.015 0.000 1.388 85 I HN 0.753 nan 8.210 nan 0.000 0.480 86 A N 6.178 128.966 122.820 -0.053 0.000 1.862 86 A HA 0.147 4.467 4.320 -0.000 0.000 0.211 86 A C 1.002 178.566 177.584 -0.033 0.000 1.220 86 A CA 0.946 52.956 52.037 -0.046 0.000 0.616 86 A CB 0.315 19.275 19.000 -0.067 0.000 0.878 86 A HN 0.721 nan 8.150 nan 0.000 0.453 87 K N -0.969 119.422 120.400 -0.014 0.000 2.444 87 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 87 K C -2.075 174.538 176.600 0.023 0.000 0.993 87 K CA -0.553 55.707 56.287 -0.045 0.000 0.847 87 K CB 2.513 34.962 32.500 -0.084 0.000 1.340 87 K HN 0.042 nan 8.250 nan 0.000 0.446 88 V N 3.038 122.851 119.914 -0.168 0.000 2.482 88 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 88 V C -1.425 174.664 176.094 -0.008 0.000 1.026 88 V CA -0.803 61.525 62.300 0.046 0.000 0.856 88 V CB 1.081 32.939 31.823 0.058 0.000 1.001 88 V HN 0.551 nan 8.190 nan 0.000 0.424 89 F N 3.559 123.626 119.950 0.195 0.000 2.311 89 F HA 0.489 5.016 4.527 -0.000 0.000 0.371 89 F C 0.409 176.464 175.800 0.425 0.000 1.083 89 F CA -0.914 57.251 58.000 0.274 0.000 1.113 89 F CB 1.167 40.312 39.000 0.241 0.000 1.349 89 F HN 0.399 nan 8.300 nan 0.000 0.470 90 K N 2.584 123.240 120.400 0.426 0.000 2.249 90 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 90 K C 0.251 177.063 176.600 0.353 0.000 1.033 90 K CA -0.618 55.846 56.287 0.295 0.000 0.946 90 K CB 0.647 33.230 32.500 0.140 0.000 1.005 90 K HN 0.471 nan 8.250 nan 0.000 0.469 91 N N 2.539 121.240 118.700 0.002 0.000 2.411 91 N HA -0.105 4.635 4.740 -0.000 0.000 0.265 91 N C 0.754 176.307 175.510 0.072 0.000 1.266 91 N CA 0.637 53.575 53.050 -0.187 0.000 0.889 91 N CB 0.941 38.844 38.487 -0.973 0.000 1.069 91 N HN 0.764 nan 8.380 nan 0.000 0.476 92 S N 3.812 119.633 115.700 0.200 0.000 2.420 92 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 92 S C 1.222 175.885 174.600 0.106 0.000 1.023 92 S CA 1.098 59.398 58.200 0.166 0.000 0.991 92 S CB -0.082 63.228 63.200 0.184 0.000 0.792 92 S HN 0.684 nan 8.310 nan 0.000 0.488 93 K N -0.153 120.280 120.400 0.055 0.000 2.426 93 K HA 0.122 4.442 4.320 -0.000 0.000 0.193 93 K C -0.114 176.529 176.600 0.071 0.000 1.028 93 K CA -0.304 56.006 56.287 0.039 0.000 1.047 93 K CB -0.102 32.402 32.500 0.006 0.000 0.821 93 K HN 0.462 nan 8.250 nan 0.000 0.513 94 Y N 3.502 123.762 120.300 -0.067 0.000 2.847 94 Y HA -0.159 4.391 4.550 -0.000 0.000 0.370 94 Y C 0.083 175.973 175.900 -0.017 0.000 1.335 94 Y CA -0.416 57.654 58.100 -0.049 0.000 1.693 94 Y CB -0.689 37.753 38.460 -0.029 0.000 1.209 94 Y HN 0.014 nan 8.280 nan 0.000 0.517 95 N N 3.341 121.785 118.700 -0.426 0.000 2.488 95 N HA -0.007 4.733 4.740 -0.000 0.000 0.274 95 N C 0.767 175.599 175.510 -1.130 0.000 1.111 95 N CA 0.640 53.348 53.050 -0.569 0.000 0.974 95 N CB 1.251 39.585 38.487 -0.255 0.000 1.089 95 N HN 0.693 nan 8.380 nan 0.000 0.465 96 S N 3.582 118.792 115.700 -0.816 0.000 2.470 96 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 96 S C 1.577 176.003 174.600 -0.290 0.000 1.006 96 S CA 0.114 57.962 58.200 -0.586 0.000 0.934 96 S CB 0.089 63.114 63.200 -0.291 0.000 0.778 96 S HN 0.446 nan 8.310 nan 0.000 0.517 97 L N 2.503 123.580 121.223 -0.243 0.000 2.168 97 L HA 0.150 4.490 4.340 -0.000 0.000 0.203 97 L C 2.761 179.530 176.870 -0.169 0.000 1.078 97 L CA 2.072 56.809 54.840 -0.171 0.000 0.780 97 L CB -1.784 40.198 42.059 -0.128 0.000 0.939 97 L HN 0.626 nan 8.230 nan 0.000 0.451 98 T N -3.775 110.687 114.554 -0.154 0.000 3.035 98 T HA 0.140 4.489 4.350 -0.000 0.000 0.259 98 T C 1.226 175.897 174.700 -0.048 0.000 1.078 98 T CA 0.017 62.059 62.100 -0.095 0.000 1.132 98 T CB 0.293 69.129 68.868 -0.054 0.000 0.900 98 T HN 0.186 nan 8.240 nan 0.000 0.480 99 I N 0.729 121.251 120.570 -0.080 0.000 5.719 99 I HA -0.194 3.976 4.170 -0.000 0.000 0.126 99 I C -0.039 176.219 176.117 0.235 0.000 1.816 99 I CA -0.095 61.279 61.300 0.123 0.000 2.038 99 I CB -2.237 35.842 38.000 0.132 0.000 3.381 99 I HN 0.346 nan 8.210 nan 0.000 0.169 100 N N 2.594 121.351 118.700 0.096 0.000 2.513 100 N HA 0.258 4.997 4.740 -0.000 0.000 0.274 100 N C 0.782 176.392 175.510 0.167 0.000 1.189 100 N CA 0.451 53.565 53.050 0.108 0.000 0.975 100 N CB 0.504 39.019 38.487 0.046 0.000 1.157 100 N HN 0.236 nan 8.380 nan 0.000 0.465 101 N N 0.576 119.352 118.700 0.126 0.000 2.818 101 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 101 N C -0.959 174.601 175.510 0.083 0.000 1.108 101 N CA 0.792 53.890 53.050 0.081 0.000 0.745 101 N CB -1.634 36.886 38.487 0.055 0.000 1.104 101 N HN 0.789 nan 8.380 nan 0.000 0.557 102 D N 0.827 121.286 120.400 0.099 0.000 2.906 102 D HA 0.188 4.828 4.640 -0.000 0.000 0.237 102 D C 0.250 176.423 176.300 -0.212 0.000 1.201 102 D CA 0.172 54.133 54.000 -0.066 0.000 0.998 102 D CB -0.276 40.589 40.800 0.109 0.000 1.183 102 D HN 0.532 nan 8.370 nan 0.000 0.436 103 I N 0.096 120.474 120.570 -0.320 0.000 2.785 103 I HA 0.544 4.714 4.170 -0.000 0.000 0.302 103 I C -1.094 174.840 176.117 -0.304 0.000 1.069 103 I CA -0.481 60.645 61.300 -0.290 0.000 1.045 103 I CB 2.217 40.010 38.000 -0.345 0.000 1.236 103 I HN 0.072 nan 8.210 nan 0.000 0.429 104 T N 6.261 120.809 114.554 -0.010 0.000 3.159 104 T HA 0.429 4.779 4.350 -0.000 0.000 0.343 104 T C -1.530 173.409 174.700 0.399 0.000 1.364 104 T CA -0.648 61.616 62.100 0.274 0.000 1.102 104 T CB 0.758 69.739 68.868 0.188 0.000 1.263 104 T HN 0.477 nan 8.240 nan 0.000 0.477 105 L N 3.897 125.476 121.223 0.593 0.000 2.357 105 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 105 L C -0.363 176.771 176.870 0.440 0.000 1.080 105 L CA -1.120 53.997 54.840 0.463 0.000 0.803 105 L CB 1.294 43.558 42.059 0.342 0.000 1.174 105 L HN 0.556 nan 8.230 nan 0.000 0.443 106 L N 3.399 124.820 121.223 0.330 0.000 2.345 106 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 106 L C -0.395 176.412 176.870 -0.104 0.000 0.999 106 L CA -0.600 54.339 54.840 0.165 0.000 0.849 106 L CB 1.342 43.474 42.059 0.121 0.000 1.220 106 L HN 0.526 nan 8.230 nan 0.000 0.422 107 K N 4.812 124.997 120.400 -0.359 0.000 2.263 107 K HA 0.601 4.921 4.320 -0.000 0.000 0.272 107 K C -0.724 175.606 176.600 -0.449 0.000 1.033 107 K CA -0.577 55.121 56.287 -0.982 0.000 0.884 107 K CB 0.891 32.441 32.500 -1.583 0.000 1.107 107 K HN 0.467 nan 8.250 nan 0.000 0.460 108 L N 2.541 123.533 121.223 -0.385 0.000 2.466 108 L HA 0.260 4.600 4.340 -0.000 0.000 0.257 108 L C 1.453 178.228 176.870 -0.158 0.000 1.189 108 L CA -0.476 54.249 54.840 -0.192 0.000 0.813 108 L CB 0.920 42.905 42.059 -0.124 0.000 1.118 108 L HN 0.688 nan 8.230 nan 0.000 0.471 109 S N 0.031 115.676 115.700 -0.092 0.000 2.500 109 S HA -0.103 4.367 4.470 -0.000 0.000 0.210 109 S C 0.761 175.319 174.600 -0.069 0.000 1.101 109 S CA 1.308 59.469 58.200 -0.066 0.000 1.272 109 S CB -0.545 62.631 63.200 -0.039 0.000 1.071 109 S HN 0.915 nan 8.310 nan 0.000 0.397 110 T N 0.831 115.354 114.554 -0.052 0.000 2.918 110 T HA 0.603 4.953 4.350 -0.000 0.000 0.302 110 T C -0.318 174.345 174.700 -0.063 0.000 1.045 110 T CA -0.559 61.512 62.100 -0.048 0.000 1.114 110 T CB 0.890 69.740 68.868 -0.031 0.000 0.965 110 T HN 0.449 nan 8.240 nan 0.000 0.540 111 A N 1.906 124.683 122.820 -0.071 0.000 2.309 111 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 111 A C 0.698 178.226 177.584 -0.093 0.000 1.165 111 A CA -0.660 51.319 52.037 -0.097 0.000 0.821 111 A CB -0.075 18.854 19.000 -0.119 0.000 1.102 111 A HN 1.414 nan 8.150 nan 0.000 0.500 112 A N 2.515 125.281 122.820 -0.090 0.000 2.488 112 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 112 A C 0.678 178.193 177.584 -0.115 0.000 1.083 112 A CA -0.072 51.949 52.037 -0.027 0.000 0.768 112 A CB -0.265 18.805 19.000 0.116 0.000 1.017 112 A HN 1.167 nan 8.150 nan 0.000 0.496 113 S N 3.390 119.097 115.700 0.012 0.000 2.455 113 S HA 0.417 4.887 4.470 -0.000 0.000 0.278 113 S C 0.052 174.816 174.600 0.273 0.000 1.216 113 S CA -0.538 57.680 58.200 0.031 0.000 1.055 113 S CB -0.143 63.084 63.200 0.045 0.000 0.939 113 S HN 0.418 nan 8.310 nan 0.000 0.494 114 F N 2.400 122.367 119.950 0.029 0.000 2.444 114 F HA 0.517 5.044 4.527 -0.000 0.000 0.297 114 F C 1.490 177.300 175.800 0.015 0.000 1.295 114 F CA -0.528 57.490 58.000 0.031 0.000 1.286 114 F CB 0.166 39.193 39.000 0.043 0.000 1.298 114 F HN 0.794 nan 8.300 nan 0.000 0.531 115 S N -1.270 114.542 115.700 0.187 0.000 2.655 115 S HA 0.157 4.627 4.470 -0.000 0.000 0.273 115 S C 0.098 174.693 174.600 -0.009 0.000 1.177 115 S CA -0.456 57.787 58.200 0.073 0.000 0.918 115 S CB 0.516 63.749 63.200 0.054 0.000 1.217 115 S HN 0.505 nan 8.310 nan 0.000 0.492 116 Q N 0.169 119.951 119.800 -0.030 0.000 2.016 116 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 116 Q C 1.860 177.787 176.000 -0.123 0.000 0.978 116 Q CA 2.117 57.878 55.803 -0.071 0.000 0.833 116 Q CB -0.420 28.276 28.738 -0.069 0.000 0.895 116 Q HN 0.900 nan 8.270 nan 0.000 0.427 117 T N -2.975 111.514 114.554 -0.108 0.000 3.129 117 T HA 0.171 4.521 4.350 -0.000 0.000 0.251 117 T C 0.237 174.846 174.700 -0.151 0.000 1.117 117 T CA -0.186 61.830 62.100 -0.140 0.000 1.034 117 T CB 0.349 69.158 68.868 -0.098 0.000 0.968 117 T HN -0.107 nan 8.240 nan 0.000 0.526 118 V N 2.411 122.239 119.914 -0.144 0.000 2.380 118 V HA 0.712 4.832 4.120 -0.000 0.000 0.286 118 V C -0.296 175.466 176.094 -0.553 0.000 1.015 118 V CA -0.082 62.105 62.300 -0.190 0.000 0.834 118 V CB 1.144 32.981 31.823 0.023 0.000 1.009 118 V HN 0.781 nan 8.190 nan 0.000 0.428 119 S N 4.357 119.597 115.700 -0.767 0.000 2.714 119 S HA 0.933 5.402 4.470 -0.000 0.000 0.280 119 S C -0.758 173.516 174.600 -0.543 0.000 1.200 119 S CA -0.128 57.336 58.200 -1.226 0.000 0.900 119 S CB 1.748 64.577 63.200 -0.619 0.000 1.235 119 S HN 1.379 nan 8.310 nan 0.000 0.512 120 A N 0.105 122.818 122.820 -0.179 0.000 2.354 120 A HA 0.893 5.213 4.320 -0.000 0.000 0.321 120 A C -0.062 177.779 177.584 0.428 0.000 1.125 120 A CA -0.432 51.749 52.037 0.240 0.000 0.799 120 A CB 1.367 20.520 19.000 0.255 0.000 1.293 120 A HN 1.809 nan 8.150 nan 0.000 0.452 121 V N 0.012 120.036 119.914 0.182 0.000 3.170 121 V HA 0.512 4.631 4.120 -0.000 0.000 0.309 121 V C -0.037 175.963 176.094 -0.158 0.000 1.071 121 V CA -0.532 61.528 62.300 -0.399 0.000 1.063 121 V CB 1.196 32.446 31.823 -0.955 0.000 1.123 121 V HN 0.996 nan 8.190 nan 0.000 0.464 122 c N 4.204 122.692 118.600 -0.186 0.000 2.366 122 c HA 0.608 5.177 4.570 -0.000 0.000 0.345 122 c C 0.043 174.087 174.090 -0.077 0.000 1.209 122 c CA -0.809 55.480 56.329 -0.066 0.000 2.050 122 c CB 0.252 42.754 42.510 -0.014 0.000 2.359 122 c HN 0.787 nan 8.230 nan 0.000 0.527 123 L N 4.043 125.246 121.223 -0.034 0.000 2.331 123 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 123 L C -1.854 175.025 176.870 0.015 0.000 1.022 123 L CA -1.388 53.435 54.840 -0.028 0.000 0.812 123 L CB 1.463 43.508 42.059 -0.023 0.000 1.257 123 L HN 0.470 nan 8.230 nan 0.000 0.435 124 P HA 0.137 nan 4.420 nan 0.000 0.277 124 P C -0.924 176.430 177.300 0.090 0.000 1.276 124 P CA -0.498 62.684 63.100 0.136 0.000 0.788 124 P CB 0.731 32.540 31.700 0.182 0.000 1.114 125 S N -1.838 113.924 115.700 0.104 0.000 2.593 125 S HA 0.573 5.043 4.470 -0.000 0.000 0.297 125 S C 1.256 175.904 174.600 0.079 0.000 1.112 125 S CA -0.150 58.086 58.200 0.061 0.000 1.043 125 S CB 1.314 64.534 63.200 0.033 0.000 1.054 125 S HN 0.520 nan 8.310 nan 0.000 0.516 126 A N 2.224 125.079 122.820 0.058 0.000 1.958 126 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 126 A C 2.420 180.043 177.584 0.065 0.000 1.178 126 A CA 2.425 54.500 52.037 0.064 0.000 0.642 126 A CB -1.631 17.398 19.000 0.049 0.000 0.816 126 A HN 1.362 nan 8.150 nan 0.000 0.453 127 S N 0.134 115.859 115.700 0.041 0.000 2.419 127 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 127 S C 0.444 175.045 174.600 0.001 0.000 1.016 127 S CA 0.753 58.963 58.200 0.017 0.000 0.974 127 S CB -0.809 62.390 63.200 -0.001 0.000 0.786 127 S HN 0.533 nan 8.310 nan 0.000 0.492 128 D N 1.923 122.339 120.400 0.027 0.000 2.474 128 D HA 0.199 4.838 4.640 -0.000 0.000 0.232 128 D C -0.298 175.938 176.300 -0.107 0.000 1.177 128 D CA 0.873 54.828 54.000 -0.076 0.000 0.876 128 D CB 0.292 41.108 40.800 0.027 0.000 1.208 128 D HN 0.525 nan 8.370 nan 0.000 0.464 129 D N 0.455 120.568 120.400 -0.478 0.000 2.336 129 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 129 D C -1.362 174.677 176.300 -0.434 0.000 1.326 129 D CA -0.543 53.298 54.000 -0.265 0.000 0.973 129 D CB -0.043 40.666 40.800 -0.152 0.000 1.255 129 D HN 0.038 nan 8.370 nan 0.000 0.558 130 F N 2.616 122.556 119.950 -0.017 0.000 2.377 130 F HA 0.532 5.059 4.527 -0.000 0.000 0.360 130 F C 1.211 177.004 175.800 -0.012 0.000 1.147 130 F CA -0.925 57.063 58.000 -0.019 0.000 1.170 130 F CB 0.495 39.480 39.000 -0.026 0.000 1.339 130 F HN 0.314 nan 8.300 nan 0.000 0.552 131 A N 2.259 125.123 122.820 0.073 0.000 2.583 131 A HA 0.413 4.733 4.320 -0.000 0.000 0.231 131 A C 0.688 178.322 177.584 0.083 0.000 1.065 131 A CA 0.007 52.078 52.037 0.057 0.000 0.760 131 A CB -0.149 18.866 19.000 0.024 0.000 1.001 131 A HN 0.900 nan 8.150 nan 0.000 0.509 132 A N 0.362 123.220 122.820 0.063 0.000 2.445 132 A HA 0.519 4.838 4.320 -0.000 0.000 0.242 132 A C 1.645 179.260 177.584 0.051 0.000 1.075 132 A CA 0.712 52.785 52.037 0.060 0.000 0.777 132 A CB -0.577 18.456 19.000 0.055 0.000 1.013 132 A HN 2.814 nan 8.150 nan 0.000 0.493 133 G N 1.136 109.966 108.800 0.050 0.000 2.159 133 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.256 133 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.256 133 G C 0.352 175.279 174.900 0.045 0.000 0.977 133 G CA 0.533 45.659 45.100 0.044 0.000 0.652 133 G HN 1.248 nan 8.290 nan 0.000 0.531 134 T N 1.774 116.362 114.554 0.056 0.000 2.869 134 T HA 0.502 4.851 4.350 -0.000 0.000 0.295 134 T C 0.587 175.322 174.700 0.059 0.000 0.987 134 T CA 0.431 62.569 62.100 0.064 0.000 1.109 134 T CB 1.464 70.390 68.868 0.097 0.000 0.932 134 T HN 0.208 nan 8.240 nan 0.000 0.518 135 T N 3.416 118.009 114.554 0.065 0.000 2.761 135 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 135 T C 0.199 174.964 174.700 0.108 0.000 0.934 135 T CA -0.469 61.675 62.100 0.074 0.000 1.091 135 T CB -0.258 68.656 68.868 0.076 0.000 0.896 135 T HN 0.711 nan 8.240 nan 0.000 0.515 136 c N 2.700 121.345 118.600 0.074 0.000 3.028 136 c HA 0.889 5.459 4.570 -0.000 0.000 0.338 136 c C -0.224 173.870 174.090 0.007 0.000 1.366 136 c CA -0.759 55.617 56.329 0.078 0.000 1.610 136 c CB 1.618 44.116 42.510 -0.021 0.000 2.063 136 c HN 0.647 nan 8.230 nan 0.000 0.463 137 V N 0.351 120.201 119.914 -0.107 0.000 2.841 137 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 137 V C -0.366 175.482 176.094 -0.410 0.000 1.090 137 V CA -0.211 61.929 62.300 -0.267 0.000 0.930 137 V CB 1.746 33.315 31.823 -0.424 0.000 1.014 137 V HN 0.962 nan 8.190 nan 0.000 0.425 138 T N 2.351 116.680 114.554 -0.375 0.000 2.861 138 T HA 0.791 5.141 4.350 -0.000 0.000 0.287 138 T C -0.496 173.949 174.700 -0.425 0.000 1.003 138 T CA -0.013 61.877 62.100 -0.350 0.000 0.977 138 T CB 1.475 70.248 68.868 -0.159 0.000 0.996 138 T HN 1.120 nan 8.240 nan 0.000 0.448 139 T N 1.086 115.348 114.554 -0.487 0.000 2.903 139 T HA 0.919 5.269 4.350 -0.000 0.000 0.299 139 T C 0.113 174.539 174.700 -0.457 0.000 1.093 139 T CA -0.286 61.482 62.100 -0.553 0.000 1.002 139 T CB 1.710 70.032 68.868 -0.910 0.000 1.127 139 T HN 1.161 nan 8.240 nan 0.000 0.488 140 G N -0.094 108.385 108.800 -0.535 0.000 2.335 140 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 140 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 140 G C -1.486 173.010 174.900 -0.673 0.000 1.261 140 G CA -0.797 43.953 45.100 -0.583 0.000 0.871 140 G HN 0.688 nan 8.290 nan 0.000 0.491 141 W N 1.092 122.366 121.300 -0.044 0.000 2.599 141 W HA 0.318 4.978 4.660 -0.000 0.000 0.396 141 W C 1.453 178.024 176.519 0.086 0.000 0.944 141 W CA -0.076 57.259 57.345 -0.018 0.000 2.042 141 W CB 0.735 30.138 29.460 -0.094 0.000 1.184 141 W HN 0.881 nan 8.180 nan 0.000 0.604 142 G N 2.051 110.993 108.800 0.238 0.000 2.553 142 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 142 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 142 G C 1.417 176.482 174.900 0.274 0.000 1.195 142 G CA 1.137 46.375 45.100 0.229 0.000 0.779 142 G HN 0.183 nan 8.290 nan 0.000 0.577 143 L N 1.522 122.867 121.223 0.204 0.000 2.369 143 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 143 L C 3.043 180.158 176.870 0.409 0.000 1.119 143 L CA 1.579 56.553 54.840 0.223 0.000 0.780 143 L CB -1.097 40.991 42.059 0.047 0.000 0.906 143 L HN 0.487 nan 8.230 nan 0.000 0.442 144 T N -2.609 112.143 114.554 0.330 0.000 3.072 144 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 144 T C 1.722 176.545 174.700 0.205 0.000 1.127 144 T CA 0.339 62.601 62.100 0.270 0.000 1.107 144 T CB -0.253 68.751 68.868 0.227 0.000 0.910 144 T HN 0.349 nan 8.240 nan 0.000 0.513 145 R N -0.050 120.557 120.500 0.178 0.000 2.397 145 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 145 R C -0.351 175.565 176.300 -0.639 0.000 1.102 145 R CA 0.537 56.541 56.100 -0.159 0.000 1.040 145 R CB -0.744 29.435 30.300 -0.201 0.000 0.844 145 R HN 0.507 nan 8.270 nan 0.000 0.478 146 Y N -0.233 120.117 120.300 0.083 0.000 2.518 146 Y HA 0.158 4.708 4.550 -0.000 0.000 0.344 146 Y C 1.264 177.204 175.900 0.068 0.000 0.982 146 Y CA -0.400 57.741 58.100 0.068 0.000 1.234 146 Y CB 1.350 39.846 38.460 0.060 0.000 1.114 146 Y HN -0.115 nan 8.280 nan 0.000 0.515 147 T N 1.035 115.612 114.554 0.039 0.000 2.939 147 T HA -0.113 4.237 4.350 -0.000 0.000 0.254 147 T C 1.667 176.409 174.700 0.071 0.000 1.041 147 T CA 1.391 63.523 62.100 0.054 0.000 1.142 147 T CB 0.056 68.939 68.868 0.025 0.000 0.874 147 T HN 0.656 nan 8.240 nan 0.000 0.452 148 N N 1.130 119.876 118.700 0.077 0.000 2.322 148 N HA 0.261 5.001 4.740 -0.000 0.000 0.181 148 N C 0.226 175.798 175.510 0.103 0.000 1.088 148 N CA -0.105 52.991 53.050 0.075 0.000 0.885 148 N CB 0.308 38.829 38.487 0.058 0.000 1.013 148 N HN 0.288 nan 8.380 nan 0.000 0.472 149 A N 0.154 123.073 122.820 0.165 0.000 2.337 149 A HA 0.679 4.999 4.320 -0.000 0.000 0.331 149 A C 0.060 177.791 177.584 0.246 0.000 1.137 149 A CA -0.741 51.424 52.037 0.213 0.000 0.807 149 A CB 1.149 20.367 19.000 0.364 0.000 1.250 149 A HN 0.352 nan 8.150 nan 0.000 0.468 150 N N -0.341 118.457 118.700 0.163 0.000 3.005 150 N HA 0.197 4.937 4.740 -0.000 0.000 0.323 150 N C 0.136 175.712 175.510 0.110 0.000 0.902 150 N CA 0.458 53.606 53.050 0.162 0.000 1.500 150 N CB 0.613 39.168 38.487 0.114 0.000 0.988 150 N HN 0.639 nan 8.380 nan 0.000 1.422 151 T N 0.246 114.836 114.554 0.061 0.000 14.046 151 T HA -0.078 4.271 4.350 -0.000 0.000 0.419 151 T C -2.787 171.934 174.700 0.036 0.000 1.445 151 T CA 0.825 62.946 62.100 0.035 0.000 2.342 151 T CB -2.166 66.706 68.868 0.006 0.000 2.759 151 T HN 0.523 nan 8.240 nan 0.000 0.313 152 P HA 0.549 nan 4.420 nan 0.000 0.350 152 P C -0.916 176.422 177.300 0.064 0.000 1.676 152 P CA -0.558 62.559 63.100 0.028 0.000 1.429 152 P CB 1.726 33.418 31.700 -0.013 0.000 2.070 153 D N 1.160 121.579 120.400 0.031 0.000 2.264 153 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 153 D C 0.181 176.523 176.300 0.070 0.000 0.966 153 D CA 0.847 54.863 54.000 0.026 0.000 0.864 153 D CB 0.349 41.133 40.800 -0.027 0.000 0.933 153 D HN 0.368 nan 8.370 nan 0.000 0.499 154 R N 0.828 121.289 120.500 -0.066 0.000 2.357 154 R HA 0.309 4.649 4.340 -0.000 0.000 0.296 154 R C -0.093 176.003 176.300 -0.339 0.000 1.052 154 R CA -1.020 54.850 56.100 -0.383 0.000 0.988 154 R CB 1.068 30.943 30.300 -0.708 0.000 1.025 154 R HN -0.071 nan 8.270 nan 0.000 0.469 155 L N 2.639 123.532 121.223 -0.551 0.000 2.640 155 L HA -0.116 4.224 4.340 -0.000 0.000 0.280 155 L C -0.314 176.348 176.870 -0.347 0.000 1.229 155 L CA 1.172 55.577 54.840 -0.726 0.000 0.919 155 L CB 0.111 41.863 42.059 -0.513 0.000 1.168 155 L HN 0.509 nan 8.230 nan 0.000 0.496 156 Q N 4.306 123.898 119.800 -0.347 0.000 2.195 156 Q HA 0.493 4.833 4.340 -0.000 0.000 0.250 156 Q C -0.768 175.119 176.000 -0.188 0.000 0.988 156 Q CA -0.504 55.197 55.803 -0.170 0.000 0.911 156 Q CB 1.833 30.491 28.738 -0.132 0.000 1.258 156 Q HN 0.805 nan 8.270 nan 0.000 0.475 157 Q N -1.100 118.638 119.800 -0.103 0.000 2.544 157 Q HA 0.892 5.232 4.340 -0.000 0.000 0.291 157 Q C -1.755 174.185 176.000 -0.100 0.000 1.068 157 Q CA -1.162 54.556 55.803 -0.142 0.000 0.785 157 Q CB 2.228 30.964 28.738 -0.003 0.000 1.481 157 Q HN 0.529 nan 8.270 nan 0.000 0.430 158 A N 0.649 123.393 122.820 -0.126 0.000 2.594 158 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 158 A C -1.416 176.131 177.584 -0.062 0.000 1.061 158 A CA -0.677 51.318 52.037 -0.070 0.000 0.689 158 A CB 2.016 20.976 19.000 -0.067 0.000 1.280 158 A HN 0.660 nan 8.150 nan 0.000 0.406 159 S N 2.657 118.350 115.700 -0.013 0.000 2.532 159 S HA 0.624 5.094 4.470 -0.000 0.000 0.318 159 S C -0.089 174.516 174.600 0.009 0.000 1.083 159 S CA -0.642 57.565 58.200 0.011 0.000 1.131 159 S CB 0.230 63.464 63.200 0.057 0.000 0.973 159 S HN 1.102 nan 8.310 nan 0.000 0.468 160 L N -0.082 121.136 121.223 -0.008 0.000 2.279 160 L HA 0.900 5.240 4.340 -0.000 0.000 0.262 160 L C -3.304 173.567 176.870 0.001 0.000 1.019 160 L CA -2.786 52.053 54.840 -0.002 0.000 0.823 160 L CB 1.736 43.793 42.059 -0.004 0.000 1.358 160 L HN 0.176 nan 8.230 nan 0.000 0.432 161 P HA 0.431 nan 4.420 nan 0.000 0.295 161 P C -0.662 176.645 177.300 0.012 0.000 1.319 161 P CA -0.820 62.290 63.100 0.017 0.000 0.940 161 P CB 2.045 33.761 31.700 0.028 0.000 1.192 162 L N 1.916 123.150 121.223 0.019 0.000 2.483 162 L HA 0.169 4.509 4.340 -0.000 0.000 0.276 162 L C 0.601 177.496 176.870 0.040 0.000 1.213 162 L CA 0.384 55.239 54.840 0.024 0.000 0.843 162 L CB -0.197 41.891 42.059 0.048 0.000 1.107 162 L HN 0.302 nan 8.230 nan 0.000 0.487 163 L N 1.417 122.668 121.223 0.047 0.000 2.319 163 L HA 0.369 4.709 4.340 -0.000 0.000 0.267 163 L C 0.229 177.143 176.870 0.073 0.000 1.011 163 L CA -0.591 54.288 54.840 0.066 0.000 0.818 163 L CB 2.301 44.401 42.059 0.069 0.000 1.316 163 L HN 0.676 nan 8.230 nan 0.000 0.432 164 S N -0.615 115.135 115.700 0.083 0.000 2.580 164 S HA 0.139 4.608 4.470 -0.000 0.000 0.274 164 S C 0.540 175.193 174.600 0.089 0.000 1.329 164 S CA -0.549 57.698 58.200 0.078 0.000 1.036 164 S CB 0.762 64.005 63.200 0.072 0.000 0.919 164 S HN 0.706 nan 8.310 nan 0.000 0.515 165 N N 1.239 119.986 118.700 0.078 0.000 2.364 165 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 165 N C 1.111 176.682 175.510 0.103 0.000 1.022 165 N CA 1.335 54.436 53.050 0.086 0.000 0.883 165 N CB -0.178 38.351 38.487 0.070 0.000 0.965 165 N HN 0.710 nan 8.380 nan 0.000 0.438 166 T N 0.787 115.396 114.554 0.091 0.000 2.668 166 T HA -0.059 4.290 4.350 -0.000 0.000 0.258 166 T C 1.502 176.269 174.700 0.112 0.000 1.051 166 T CA 1.022 63.175 62.100 0.088 0.000 1.155 166 T CB -0.462 68.444 68.868 0.064 0.000 0.864 166 T HN 0.208 nan 8.240 nan 0.000 0.413 167 N N 0.697 119.467 118.700 0.116 0.000 2.094 167 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 167 N C 2.053 177.728 175.510 0.275 0.000 1.023 167 N CA 1.086 54.228 53.050 0.153 0.000 0.857 167 N CB -1.034 37.551 38.487 0.162 0.000 1.013 167 N HN 0.416 nan 8.380 nan 0.000 0.426 168 c N 1.309 120.065 118.600 0.259 0.000 2.385 168 c HA -0.196 4.373 4.570 -0.000 0.000 0.275 168 c C 2.305 176.634 174.090 0.399 0.000 1.207 168 c CA 1.116 57.643 56.329 0.331 0.000 1.760 168 c CB -0.935 41.703 42.510 0.213 0.000 2.051 168 c HN 0.432 nan 8.230 nan 0.000 0.467 169 K N 0.564 121.120 120.400 0.260 0.000 2.044 169 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 169 K C 1.935 178.641 176.600 0.176 0.000 1.049 169 K CA 2.034 58.454 56.287 0.222 0.000 0.927 169 K CB -0.240 32.346 32.500 0.143 0.000 0.713 169 K HN 0.600 nan 8.250 nan 0.000 0.443 170 K N -0.257 120.198 120.400 0.091 0.000 2.448 170 K HA -0.225 4.095 4.320 -0.000 0.000 0.200 170 K C 1.452 177.944 176.600 -0.179 0.000 1.045 170 K CA 1.646 57.882 56.287 -0.085 0.000 0.933 170 K CB -0.224 32.139 32.500 -0.228 0.000 0.755 170 K HN 0.403 nan 8.250 nan 0.000 0.481 171 Y N -2.319 117.960 120.300 -0.035 0.000 2.506 171 Y HA 0.059 4.609 4.550 -0.000 0.000 0.287 171 Y C 1.124 176.857 175.900 -0.279 0.000 1.147 171 Y CA -0.472 57.490 58.100 -0.230 0.000 1.241 171 Y CB 0.192 38.410 38.460 -0.403 0.000 1.279 171 Y HN 0.029 nan 8.280 nan 0.000 0.527 172 W N 0.983 122.438 121.300 0.258 0.000 2.966 172 W HA 0.517 5.176 4.660 -0.000 0.000 0.406 172 W C 1.325 177.941 176.519 0.161 0.000 1.027 172 W CA 0.185 57.668 57.345 0.230 0.000 1.930 172 W CB -0.058 29.606 29.460 0.340 0.000 1.144 172 W HN 0.241 nan 8.180 nan 0.000 0.626 173 G N 1.886 110.855 108.800 0.282 0.000 2.672 173 G HA2 -0.527 3.433 3.960 -0.000 0.000 0.324 173 G HA3 -0.527 3.433 3.960 -0.000 0.000 0.324 173 G C 1.372 176.393 174.900 0.202 0.000 1.286 173 G CA 2.504 47.717 45.100 0.189 0.000 1.004 173 G HN 0.356 nan 8.290 nan 0.000 0.548 174 T N -0.774 113.873 114.554 0.155 0.000 2.985 174 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 174 T C 2.069 176.857 174.700 0.147 0.000 1.076 174 T CA 1.736 63.913 62.100 0.128 0.000 1.135 174 T CB -0.234 68.683 68.868 0.081 0.000 0.890 174 T HN 0.696 nan 8.240 nan 0.000 0.480 175 K N 1.084 121.597 120.400 0.187 0.000 2.148 175 K HA -0.134 4.186 4.320 -0.000 0.000 0.213 175 K C 0.852 177.569 176.600 0.194 0.000 1.050 175 K CA 0.998 57.395 56.287 0.183 0.000 0.932 175 K CB -0.824 31.830 32.500 0.257 0.000 0.717 175 K HN 0.457 nan 8.250 nan 0.000 0.462 176 I N 3.240 123.934 120.570 0.208 0.000 2.578 176 I HA -0.017 4.153 4.170 -0.000 0.000 0.286 176 I C 0.445 176.624 176.117 0.102 0.000 1.126 176 I CA 0.349 61.737 61.300 0.146 0.000 1.380 176 I CB -0.147 37.957 38.000 0.173 0.000 1.408 176 I HN -0.036 nan 8.210 nan 0.000 0.532 177 K N 4.492 124.938 120.400 0.077 0.000 2.211 177 K HA 0.292 4.612 4.320 -0.000 0.000 0.237 177 K C 0.599 177.227 176.600 0.047 0.000 1.002 177 K CA -0.945 55.377 56.287 0.058 0.000 0.885 177 K CB 0.745 33.275 32.500 0.051 0.000 1.136 177 K HN 0.223 nan 8.250 nan 0.000 0.448 178 D N 0.762 121.187 120.400 0.041 0.000 2.265 178 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 178 D C 0.727 177.047 176.300 0.033 0.000 0.977 178 D CA 1.174 55.197 54.000 0.038 0.000 0.871 178 D CB 0.180 41.001 40.800 0.034 0.000 0.925 178 D HN 0.577 nan 8.370 nan 0.000 0.485 179 A N -0.808 122.030 122.820 0.030 0.000 2.465 179 A HA 0.267 4.586 4.320 -0.000 0.000 0.255 179 A C 0.645 178.240 177.584 0.018 0.000 1.274 179 A CA -0.202 51.848 52.037 0.022 0.000 0.920 179 A CB -0.078 18.933 19.000 0.017 0.000 1.033 179 A HN 0.071 nan 8.150 nan 0.000 0.516 180 M N -0.820 118.791 119.600 0.018 0.000 2.753 180 M HA 0.683 5.163 4.480 -0.000 0.000 0.299 180 M C -0.569 175.733 176.300 0.003 0.000 1.219 180 M CA -0.628 54.671 55.300 -0.003 0.000 0.900 180 M CB 1.646 34.230 32.600 -0.026 0.000 1.628 180 M HN 0.108 nan 8.290 nan 0.000 0.502 181 I N 0.495 121.063 120.570 -0.002 0.000 2.753 181 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 181 I C -1.783 174.376 176.117 0.071 0.000 1.425 181 I CA -0.519 60.796 61.300 0.026 0.000 1.039 181 I CB 1.649 39.656 38.000 0.010 0.000 1.349 181 I HN 0.864 nan 8.210 nan 0.000 0.430 182 c N 5.638 124.270 118.600 0.053 0.000 2.454 182 c HA 1.022 5.592 4.570 -0.000 0.000 0.336 182 c C 0.138 174.284 174.090 0.093 0.000 1.189 182 c CA -0.466 55.900 56.329 0.061 0.000 1.877 182 c CB 0.758 43.267 42.510 -0.003 0.000 2.348 182 c HN 0.850 nan 8.230 nan 0.000 0.508 183 A N 1.304 124.212 122.820 0.145 0.000 2.517 183 A HA 0.987 5.307 4.320 -0.000 0.000 0.297 183 A C -0.180 177.444 177.584 0.067 0.000 1.050 183 A CA 0.458 52.545 52.037 0.082 0.000 0.694 183 A CB 1.175 20.179 19.000 0.006 0.000 1.277 183 A HN 2.494 nan 8.150 nan 0.000 0.400 184 G N -0.266 108.536 108.800 0.004 0.000 2.260 184 G HA2 0.595 4.554 3.960 -0.000 0.000 0.250 184 G HA3 0.595 4.554 3.960 -0.000 0.000 0.250 184 G C 0.545 175.405 174.900 -0.066 0.000 1.340 184 G CA 1.482 46.568 45.100 -0.024 0.000 1.056 184 G HN 2.481 nan 8.290 nan 0.000 0.471 185 A N -2.157 120.603 122.820 -0.100 0.000 3.810 185 A HA -0.165 4.155 4.320 -0.000 0.000 0.245 185 A C 2.177 179.758 177.584 -0.006 0.000 0.706 185 A CA 3.030 55.008 52.037 -0.097 0.000 1.286 185 A CB -2.491 16.418 19.000 -0.151 0.000 1.169 185 A HN 2.574 nan 8.150 nan 0.000 0.691 186 S N 0.236 115.937 115.700 0.002 0.000 2.795 186 S HA 0.394 4.864 4.470 -0.000 0.000 0.236 186 S C 1.813 176.422 174.600 0.015 0.000 0.973 186 S CA 1.158 59.369 58.200 0.018 0.000 0.982 186 S CB -0.980 62.231 63.200 0.018 0.000 0.786 186 S HN 2.576 nan 8.310 nan 0.000 0.538 187 G N -0.362 108.445 108.800 0.011 0.000 2.470 187 G HA2 0.001 3.960 3.960 -0.000 0.000 0.286 187 G HA3 0.001 3.960 3.960 -0.000 0.000 0.286 187 G C -0.410 174.493 174.900 0.005 0.000 1.115 187 G CA -0.109 44.997 45.100 0.010 0.000 1.122 187 G HN 1.447 nan 8.290 nan 0.000 0.522 188 V N -0.403 119.510 119.914 -0.000 0.000 2.848 188 V HA 0.626 4.746 4.120 -0.000 0.000 0.252 188 V C 0.547 176.636 176.094 -0.007 0.000 1.760 188 V CA 0.414 62.711 62.300 -0.004 0.000 0.901 188 V CB 1.288 33.110 31.823 -0.003 0.000 1.324 188 V HN 1.545 nan 8.190 nan 0.000 0.464 189 S N 3.071 118.765 115.700 -0.010 0.000 2.618 189 S HA 0.540 5.010 4.470 -0.000 0.000 0.254 189 S C 1.101 175.700 174.600 -0.002 0.000 1.284 189 S CA 0.659 58.854 58.200 -0.007 0.000 0.975 189 S CB 1.181 64.370 63.200 -0.018 0.000 1.022 189 S HN 2.204 nan 8.310 nan 0.000 0.571 190 S N -1.625 114.080 115.700 0.008 0.000 2.760 190 S HA 0.075 4.545 4.470 -0.000 0.000 0.263 190 S C 0.928 175.541 174.600 0.023 0.000 1.007 190 S CA -0.119 58.092 58.200 0.018 0.000 1.358 190 S CB -0.909 62.313 63.200 0.038 0.000 1.228 190 S HN 0.569 nan 8.310 nan 0.000 0.684 191 c N 3.715 122.332 118.600 0.027 0.000 2.514 191 c HA 0.201 4.771 4.570 -0.000 0.000 0.289 191 c C 2.531 176.655 174.090 0.057 0.000 1.458 191 c CA 0.747 57.112 56.329 0.059 0.000 1.669 191 c CB -1.761 40.788 42.510 0.065 0.000 1.613 191 c HN 0.812 nan 8.230 nan 0.000 0.594 192 M N 0.175 119.783 119.600 0.012 0.000 2.476 192 M HA 0.205 4.684 4.480 -0.000 0.000 0.262 192 M C 0.892 177.174 176.300 -0.031 0.000 1.111 192 M CA 0.837 56.127 55.300 -0.016 0.000 1.127 192 M CB -1.401 31.159 32.600 -0.067 0.000 1.376 192 M HN 0.176 nan 8.290 nan 0.000 0.465 193 G N 2.183 110.978 108.800 -0.009 0.000 2.364 193 G HA2 0.363 4.323 3.960 -0.000 0.000 0.267 193 G HA3 0.363 4.323 3.960 -0.000 0.000 0.267 193 G C -1.128 173.815 174.900 0.072 0.000 1.233 193 G CA -0.387 44.715 45.100 0.002 0.000 0.885 193 G HN 0.374 nan 8.290 nan 0.000 0.490 194 D N 0.404 120.866 120.400 0.103 0.000 2.414 194 D HA 0.343 4.983 4.640 -0.000 0.000 0.251 194 D C 0.718 177.097 176.300 0.133 0.000 1.252 194 D CA 0.047 54.148 54.000 0.168 0.000 0.999 194 D CB 0.503 41.462 40.800 0.265 0.000 1.093 194 D HN 0.292 nan 8.370 nan 0.000 0.515 195 S N -0.772 115.013 115.700 0.142 0.000 2.565 195 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 195 S C 1.329 175.961 174.600 0.052 0.000 1.309 195 S CA -0.078 58.205 58.200 0.139 0.000 1.043 195 S CB 1.034 64.384 63.200 0.250 0.000 0.939 195 S HN 0.778 nan 8.310 nan 0.000 0.504 196 G N 1.829 110.644 108.800 0.025 0.000 2.179 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 196 G C 0.476 175.399 174.900 0.038 0.000 0.977 196 G CA -0.123 44.975 45.100 -0.004 0.000 0.641 196 G HN 1.136 nan 8.290 nan 0.000 0.533 197 G N 0.470 109.307 108.800 0.062 0.000 2.699 197 G HA2 0.530 4.490 3.960 -0.000 0.000 0.246 197 G HA3 0.530 4.490 3.960 -0.000 0.000 0.246 197 G C -1.830 173.079 174.900 0.015 0.000 1.219 197 G CA 0.018 45.145 45.100 0.044 0.000 0.866 197 G HN 0.393 nan 8.290 nan 0.000 0.572 198 P HA 0.426 nan 4.420 nan 0.000 0.287 198 P C -1.017 176.130 177.300 -0.254 0.000 1.279 198 P CA -0.799 62.218 63.100 -0.138 0.000 0.867 198 P CB 2.020 33.633 31.700 -0.145 0.000 1.127 199 L N 2.700 123.706 121.223 -0.361 0.000 2.485 199 L HA 0.432 4.772 4.340 -0.000 0.000 0.260 199 L C -0.838 175.792 176.870 -0.402 0.000 0.998 199 L CA -0.764 53.770 54.840 -0.510 0.000 0.883 199 L CB 0.943 42.407 42.059 -0.991 0.000 1.196 199 L HN 0.203 nan 8.230 nan 0.000 0.443 200 V N 0.669 120.392 119.914 -0.318 0.000 2.975 200 V HA 0.813 4.932 4.120 -0.000 0.000 0.318 200 V C -0.158 176.029 176.094 0.156 0.000 1.077 200 V CA -0.584 61.631 62.300 -0.143 0.000 1.000 200 V CB 1.490 33.226 31.823 -0.144 0.000 1.066 200 V HN 0.796 nan 8.190 nan 0.000 0.452 201 c N 1.950 120.728 118.600 0.297 0.000 2.712 201 c HA 0.617 5.187 4.570 -0.000 0.000 0.308 201 c C 0.243 174.412 174.090 0.133 0.000 1.201 201 c CA -0.895 55.654 56.329 0.367 0.000 1.554 201 c CB 1.701 44.317 42.510 0.177 0.000 2.117 201 c HN 1.024 nan 8.230 nan 0.000 0.480 202 K N 1.168 121.328 120.400 -0.400 0.000 2.440 202 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 202 K C -0.546 175.906 176.600 -0.246 0.000 1.044 202 K CA -0.172 55.695 56.287 -0.701 0.000 0.962 202 K CB 0.442 32.371 32.500 -0.951 0.000 1.269 202 K HN 0.750 nan 8.250 nan 0.000 0.505 203 K N 1.087 121.342 120.400 -0.241 0.000 4.157 203 K HA -0.113 4.206 4.320 -0.000 0.000 0.802 203 K C -1.518 175.011 176.600 -0.118 0.000 1.043 203 K CA -0.109 56.099 56.287 -0.133 0.000 0.916 203 K CB -0.234 32.218 32.500 -0.080 0.000 2.113 203 K HN 0.771 nan 8.250 nan 0.000 0.336 204 N N 1.990 120.627 118.700 -0.104 0.000 2.756 204 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 204 N C 0.619 176.077 175.510 -0.088 0.000 1.062 204 N CA 2.542 55.543 53.050 -0.081 0.000 0.696 204 N CB -1.292 37.157 38.487 -0.064 0.000 0.946 204 N HN 1.099 nan 8.380 nan 0.000 0.548 205 G N -2.124 106.606 108.800 -0.116 0.000 2.230 205 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.270 205 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.270 205 G C 0.299 175.108 174.900 -0.151 0.000 0.987 205 G CA 1.265 46.291 45.100 -0.124 0.000 0.664 205 G HN 1.296 nan 8.290 nan 0.000 0.539 206 A N -1.125 121.594 122.820 -0.168 0.000 2.374 206 A HA 0.664 4.984 4.320 -0.000 0.000 0.317 206 A C -0.515 176.941 177.584 -0.214 0.000 1.094 206 A CA -0.780 51.184 52.037 -0.122 0.000 0.765 206 A CB 0.881 19.866 19.000 -0.024 0.000 1.268 206 A HN 0.535 nan 8.150 nan 0.000 0.438 207 W N 1.664 122.992 121.300 0.045 0.000 2.437 207 W HA 0.422 5.082 4.660 -0.000 0.000 0.312 207 W C 0.402 176.800 176.519 -0.200 0.000 1.242 207 W CA 0.449 57.778 57.345 -0.028 0.000 1.340 207 W CB 1.392 30.872 29.460 0.034 0.000 1.327 207 W HN 0.584 nan 8.180 nan 0.000 0.476 208 T N 4.848 119.465 114.554 0.104 0.000 2.824 208 T HA 0.265 4.615 4.350 -0.000 0.000 0.280 208 T C -0.689 173.932 174.700 -0.131 0.000 0.995 208 T CA -0.780 61.304 62.100 -0.028 0.000 1.009 208 T CB 0.666 69.571 68.868 0.061 0.000 0.955 208 T HN 0.178 nan 8.240 nan 0.000 0.452 209 L N 5.903 126.988 121.223 -0.230 0.000 2.500 209 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 209 L C 0.726 177.419 176.870 -0.295 0.000 1.149 209 L CA 0.644 55.320 54.840 -0.275 0.000 0.897 209 L CB 0.332 42.247 42.059 -0.241 0.000 1.178 209 L HN 0.560 nan 8.230 nan 0.000 0.473 210 V N 4.397 124.088 119.914 -0.372 0.000 3.263 210 V HA 0.515 4.635 4.120 -0.000 0.000 0.248 210 V C 0.974 176.842 176.094 -0.377 0.000 1.145 210 V CA 0.724 62.712 62.300 -0.521 0.000 1.107 210 V CB 0.057 31.449 31.823 -0.718 0.000 0.797 210 V HN 0.936 nan 8.190 nan 0.000 0.467 211 G N -0.364 108.242 108.800 -0.324 0.000 2.559 211 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 211 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 211 G C -1.808 173.006 174.900 -0.143 0.000 1.424 211 G CA -0.569 44.403 45.100 -0.214 0.000 0.786 211 G HN -0.032 nan 8.290 nan 0.000 0.485 212 I N 0.999 121.614 120.570 0.076 0.000 2.478 212 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 212 I C 0.277 176.587 176.117 0.322 0.000 1.042 212 I CA -1.013 60.384 61.300 0.161 0.000 1.067 212 I CB 1.965 40.001 38.000 0.060 0.000 1.233 212 I HN 0.213 nan 8.210 nan 0.000 0.431 213 V N 5.518 125.666 119.914 0.390 0.000 2.699 213 V HA -0.147 3.973 4.120 -0.000 0.000 0.296 213 V C 1.200 177.317 176.094 0.039 0.000 1.030 213 V CA 1.000 63.344 62.300 0.074 0.000 1.219 213 V CB 0.052 31.937 31.823 0.102 0.000 0.848 213 V HN 0.941 nan 8.190 nan 0.000 0.468 214 S N 4.837 120.442 115.700 -0.157 0.000 2.559 214 S HA 0.360 4.830 4.470 -0.000 0.000 0.212 214 S C 0.095 174.697 174.600 0.004 0.000 0.994 214 S CA 0.450 58.657 58.200 0.012 0.000 0.903 214 S CB 0.479 63.591 63.200 -0.146 0.000 0.861 214 S HN 0.916 nan 8.310 nan 0.000 0.601 215 W N -0.751 120.346 121.300 -0.338 0.000 3.057 215 W HA 0.594 5.253 4.660 -0.000 0.000 0.328 215 W C -0.706 175.578 176.519 -0.393 0.000 1.232 215 W CA -0.874 56.275 57.345 -0.326 0.000 1.187 215 W CB 0.247 29.495 29.460 -0.354 0.000 1.417 215 W HN 0.466 nan 8.180 nan 0.000 0.569 216 G N 0.152 109.028 108.800 0.127 0.000 2.547 216 G HA2 0.462 4.422 3.960 -0.000 0.000 0.291 216 G HA3 0.462 4.422 3.960 -0.000 0.000 0.291 216 G C -0.578 174.566 174.900 0.406 0.000 1.471 216 G CA -0.175 45.010 45.100 0.141 0.000 0.798 216 G HN 1.426 nan 8.290 nan 0.000 0.504 217 S N -0.207 115.851 115.700 0.596 0.000 4.667 217 S HA -0.133 4.337 4.470 -0.000 0.000 0.551 217 S C 1.973 176.742 174.600 0.282 0.000 0.855 217 S CA 1.203 59.642 58.200 0.398 0.000 1.181 217 S CB -0.404 62.913 63.200 0.194 0.000 1.890 217 S HN 2.091 nan 8.310 nan 0.000 0.374 218 S N 3.174 119.039 115.700 0.275 0.000 2.402 218 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 218 S C 1.505 176.201 174.600 0.160 0.000 1.030 218 S CA 1.472 59.789 58.200 0.196 0.000 1.003 218 S CB -0.940 62.353 63.200 0.155 0.000 0.813 218 S HN 1.247 nan 8.310 nan 0.000 0.477 219 T N -2.511 112.123 114.554 0.132 0.000 3.214 219 T HA 0.351 4.701 4.350 -0.000 0.000 0.264 219 T C 0.635 175.375 174.700 0.068 0.000 1.012 219 T CA -0.001 62.154 62.100 0.092 0.000 0.901 219 T CB -1.256 67.648 68.868 0.061 0.000 1.070 219 T HN 0.454 nan 8.240 nan 0.000 0.561 220 c N 1.620 120.273 118.600 0.089 0.000 4.092 220 c HA -0.174 4.396 4.570 -0.000 0.000 0.297 220 c C 1.277 175.382 174.090 0.026 0.000 1.475 220 c CA 0.452 56.810 56.329 0.048 0.000 2.043 220 c CB -3.373 39.132 42.510 -0.009 0.000 1.289 220 c HN 0.912 nan 8.230 nan 0.000 0.755 221 S N 0.922 116.644 115.700 0.037 0.000 2.568 221 S HA 0.295 4.765 4.470 -0.000 0.000 0.282 221 S C 1.471 176.075 174.600 0.007 0.000 1.338 221 S CA 0.636 58.845 58.200 0.016 0.000 1.045 221 S CB 0.828 64.035 63.200 0.011 0.000 0.873 221 S HN 0.956 nan 8.310 nan 0.000 0.516 222 T N 0.896 115.451 114.554 0.001 0.000 3.148 222 T HA 0.068 4.418 4.350 -0.000 0.000 0.253 222 T C 1.152 175.852 174.700 -0.001 0.000 1.134 222 T CA 0.642 62.741 62.100 -0.002 0.000 1.051 222 T CB -0.371 68.497 68.868 0.001 0.000 0.959 222 T HN 0.559 nan 8.240 nan 0.000 0.525 223 S N -0.000 115.702 115.700 0.004 0.000 2.526 223 S HA 0.189 4.659 4.470 -0.000 0.000 0.220 223 S C 0.645 175.239 174.600 -0.009 0.000 1.017 223 S CA -0.565 57.656 58.200 0.034 0.000 0.930 223 S CB 0.100 63.342 63.200 0.069 0.000 0.856 223 S HN 0.487 nan 8.310 nan 0.000 0.497 224 T N 4.472 118.979 114.554 -0.078 0.000 2.882 224 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 224 T C -2.734 171.844 174.700 -0.202 0.000 0.992 224 T CA -1.267 60.717 62.100 -0.195 0.000 1.076 224 T CB 1.381 70.192 68.868 -0.095 0.000 0.961 224 T HN 0.057 nan 8.240 nan 0.000 0.490 225 P HA 0.532 nan 4.420 nan 0.000 0.289 225 P C -0.263 177.062 177.300 0.042 0.000 1.300 225 P CA -0.518 62.515 63.100 -0.112 0.000 0.828 225 P CB 0.875 32.451 31.700 -0.206 0.000 1.235 226 G N -0.895 107.851 108.800 -0.091 0.000 2.417 226 G HA2 0.565 4.525 3.960 -0.000 0.000 0.334 226 G HA3 0.565 4.525 3.960 -0.000 0.000 0.334 226 G C -1.145 173.322 174.900 -0.721 0.000 1.150 226 G CA -0.534 44.330 45.100 -0.393 0.000 0.923 226 G HN 0.275 nan 8.290 nan 0.000 0.485 227 V N 0.682 119.857 119.914 -1.232 0.000 2.581 227 V HA 0.656 4.776 4.120 -0.000 0.000 0.303 227 V C -0.935 174.464 176.094 -1.158 0.000 1.041 227 V CA -0.686 60.892 62.300 -1.203 0.000 0.907 227 V CB 0.834 31.570 31.823 -1.811 0.000 0.994 227 V HN 0.688 nan 8.190 nan 0.000 0.442 228 Y N 0.633 120.724 120.300 -0.348 0.000 2.644 228 Y HA 0.716 5.266 4.550 -0.000 0.000 0.338 228 Y C 0.372 176.182 175.900 -0.150 0.000 1.119 228 Y CA -1.112 56.858 58.100 -0.218 0.000 1.060 228 Y CB 1.674 40.026 38.460 -0.179 0.000 1.294 228 Y HN 0.726 nan 8.280 nan 0.000 0.472 229 A N 1.447 124.326 122.820 0.099 0.000 2.484 229 A HA 0.218 4.538 4.320 -0.000 0.000 0.268 229 A C 0.424 178.013 177.584 0.008 0.000 1.114 229 A CA -0.351 51.706 52.037 0.034 0.000 0.780 229 A CB -0.285 18.725 19.000 0.016 0.000 1.061 229 A HN 0.751 nan 8.150 nan 0.000 0.505 230 R N 3.764 124.263 120.500 -0.001 0.000 2.824 230 R HA 0.158 4.498 4.340 -0.000 0.000 0.240 230 R C 0.734 177.016 176.300 -0.030 0.000 1.548 230 R CA -0.171 55.918 56.100 -0.019 0.000 1.119 230 R CB -0.498 29.803 30.300 0.002 0.000 1.189 230 R HN 0.637 nan 8.270 nan 0.000 0.596 231 V N 2.279 122.154 119.914 -0.064 0.000 2.313 231 V HA -0.379 3.740 4.120 -0.000 0.000 0.253 231 V C 2.197 178.286 176.094 -0.009 0.000 1.070 231 V CA 2.514 64.785 62.300 -0.049 0.000 1.057 231 V CB -0.937 30.834 31.823 -0.087 0.000 0.653 231 V HN 0.792 nan 8.190 nan 0.000 0.450 232 T N 0.475 115.024 114.554 -0.008 0.000 2.685 232 T HA -0.277 4.072 4.350 -0.000 0.000 0.268 232 T C 1.913 176.644 174.700 0.052 0.000 1.034 232 T CA 1.825 63.958 62.100 0.055 0.000 1.149 232 T CB -0.616 68.324 68.868 0.119 0.000 0.860 232 T HN 0.636 nan 8.240 nan 0.000 0.449 233 A N 0.791 123.633 122.820 0.037 0.000 2.016 233 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 233 A C 2.161 179.768 177.584 0.038 0.000 1.162 233 A CA 0.546 52.605 52.037 0.037 0.000 0.662 233 A CB -0.375 18.641 19.000 0.027 0.000 0.812 233 A HN 0.474 nan 8.150 nan 0.000 0.450 234 L N -0.485 120.757 121.223 0.032 0.000 2.592 234 L HA 0.052 4.392 4.340 -0.000 0.000 0.227 234 L C 2.161 179.120 176.870 0.149 0.000 1.127 234 L CA 0.436 55.303 54.840 0.044 0.000 0.884 234 L CB -0.045 42.004 42.059 -0.017 0.000 1.065 234 L HN 0.343 nan 8.230 nan 0.000 0.457 235 V N 0.886 120.867 119.914 0.112 0.000 2.270 235 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 235 V C 1.959 178.118 176.094 0.110 0.000 1.043 235 V CA 2.210 64.575 62.300 0.107 0.000 1.014 235 V CB -0.149 31.708 31.823 0.058 0.000 0.645 235 V HN 0.525 nan 8.190 nan 0.000 0.447 236 N N -0.789 117.971 118.700 0.100 0.000 2.049 236 N HA -0.313 4.427 4.740 -0.000 0.000 0.198 236 N C 1.468 177.041 175.510 0.104 0.000 1.030 236 N CA 2.272 55.367 53.050 0.076 0.000 0.870 236 N CB -0.504 38.030 38.487 0.077 0.000 1.045 236 N HN 0.734 nan 8.380 nan 0.000 0.434 237 W N 1.975 123.262 121.300 -0.022 0.000 2.284 237 W HA -0.350 4.310 4.660 -0.000 0.000 0.337 237 W C 1.971 178.451 176.519 -0.065 0.000 1.322 237 W CA 2.334 59.666 57.345 -0.022 0.000 1.245 237 W CB -1.023 28.435 29.460 -0.003 0.000 1.141 237 W HN -0.129 nan 8.180 nan 0.000 0.465 238 V N 0.528 120.503 119.914 0.101 0.000 2.223 238 V HA -0.477 3.643 4.120 -0.000 0.000 0.253 238 V C 2.278 178.142 176.094 -0.383 0.000 1.061 238 V CA 2.812 64.994 62.300 -0.198 0.000 1.035 238 V CB -1.867 29.963 31.823 0.011 0.000 0.653 238 V HN 0.419 nan 8.190 nan 0.000 0.454 239 Q N -0.351 119.319 119.800 -0.216 0.000 2.065 239 Q HA -0.323 4.017 4.340 -0.000 0.000 0.213 239 Q C 2.425 178.252 176.000 -0.288 0.000 1.012 239 Q CA 2.829 58.498 55.803 -0.224 0.000 0.876 239 Q CB -0.345 28.325 28.738 -0.114 0.000 0.954 239 Q HN 0.762 nan 8.270 nan 0.000 0.413 240 Q N -1.192 118.460 119.800 -0.247 0.000 2.077 240 Q HA -0.200 4.139 4.340 -0.000 0.000 0.206 240 Q C 2.145 177.944 176.000 -0.335 0.000 0.989 240 Q CA 1.930 57.592 55.803 -0.234 0.000 0.853 240 Q CB -0.311 28.331 28.738 -0.160 0.000 0.907 240 Q HN 0.445 nan 8.270 nan 0.000 0.418 241 T N 1.443 115.672 114.554 -0.542 0.000 2.777 241 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 241 T C 1.818 176.116 174.700 -0.668 0.000 1.040 241 T CA 0.763 62.472 62.100 -0.652 0.000 1.141 241 T CB -0.231 67.995 68.868 -1.070 0.000 0.868 241 T HN 0.042 nan 8.240 nan 0.000 0.444 242 L N 1.122 121.879 121.223 -0.775 0.000 2.042 242 L HA -0.019 4.320 4.340 -0.000 0.000 0.210 242 L C 2.609 179.184 176.870 -0.492 0.000 1.076 242 L CA 1.649 55.953 54.840 -0.894 0.000 0.749 242 L CB -1.082 40.475 42.059 -0.837 0.000 0.893 242 L HN 0.251 nan 8.230 nan 0.000 0.432 243 A N -0.692 121.931 122.820 -0.329 0.000 1.828 243 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 243 A C 2.236 179.746 177.584 -0.124 0.000 1.203 243 A CA 1.574 53.500 52.037 -0.184 0.000 0.614 243 A CB -1.360 17.558 19.000 -0.137 0.000 0.844 243 A HN 0.411 nan 8.150 nan 0.000 0.445 244 A N -0.566 122.183 122.820 -0.118 0.000 2.309 244 A HA -0.020 4.300 4.320 -0.000 0.000 0.210 244 A C 0.734 178.324 177.584 0.011 0.000 1.216 244 A CA 0.983 52.992 52.037 -0.047 0.000 0.731 244 A CB -0.723 18.256 19.000 -0.036 0.000 0.762 244 A HN 0.644 nan 8.150 nan 0.000 0.497 245 N N 0.000 118.704 118.700 0.006 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.135 53.050 0.142 0.000 0.885 245 N CB 0.000 38.654 38.487 0.279 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667