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 1bko_1_D DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.894 174.700 0.324 0.000 1.109 2 T CA 0.000 62.326 62.100 0.377 0.000 1.349 2 T CB 0.000 69.191 68.868 0.538 0.000 0.612 3 Q N 0.371 120.346 119.800 0.291 0.000 2.378 3 Q HA 0.156 4.496 4.340 -0.000 0.000 0.205 3 Q C 1.240 177.424 176.000 0.308 0.000 0.954 3 Q CA 0.897 56.837 55.803 0.229 0.000 0.901 3 Q CB -0.322 28.522 28.738 0.176 0.000 0.981 3 Q HN 0.911 nan 8.270 nan 0.000 0.483 4 F N -0.441 119.691 119.950 0.304 0.000 2.611 4 F HA -0.406 4.121 4.527 -0.000 0.000 0.542 4 F C 0.334 176.290 175.800 0.259 0.000 0.522 4 F CA 1.912 60.102 58.000 0.317 0.000 0.997 4 F CB -1.128 37.814 39.000 -0.096 0.000 1.739 4 F HN 0.171 nan 8.300 nan 0.000 0.263 5 D N 0.119 120.548 120.400 0.049 0.000 2.183 5 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 5 D C 1.905 178.233 176.300 0.047 0.000 0.962 5 D CA 1.397 55.383 54.000 -0.024 0.000 0.849 5 D CB -0.103 40.738 40.800 0.069 0.000 0.978 5 D HN 0.282 nan 8.370 nan 0.000 0.488 6 K N 0.587 121.046 120.400 0.099 0.000 2.009 6 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 6 K C 2.093 178.738 176.600 0.074 0.000 1.049 6 K CA 1.249 57.591 56.287 0.092 0.000 0.929 6 K CB -0.220 32.347 32.500 0.111 0.000 0.714 6 K HN 0.174 nan 8.250 nan 0.000 0.440 7 Q N -1.036 118.822 119.800 0.095 0.000 1.941 7 Q HA -0.190 4.149 4.340 -0.000 0.000 0.201 7 Q C 1.965 177.975 176.000 0.017 0.000 0.982 7 Q CA 1.808 57.644 55.803 0.055 0.000 0.839 7 Q CB -0.508 28.281 28.738 0.085 0.000 0.904 7 Q HN 0.332 nan 8.270 nan 0.000 0.427 8 Y N 1.931 122.104 120.300 -0.213 0.000 2.100 8 Y HA -0.434 4.116 4.550 -0.000 0.000 0.267 8 Y C 1.684 177.506 175.900 -0.130 0.000 1.250 8 Y CA 2.388 60.320 58.100 -0.280 0.000 1.105 8 Y CB -0.504 37.596 38.460 -0.601 0.000 0.924 8 Y HN 0.222 nan 8.280 nan 0.000 0.508 9 N N -0.904 117.841 118.700 0.075 0.000 2.039 9 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 9 N C 1.918 177.403 175.510 -0.043 0.000 1.044 9 N CA 1.420 54.489 53.050 0.032 0.000 0.847 9 N CB -0.407 38.135 38.487 0.093 0.000 1.030 9 N HN 0.262 nan 8.380 nan 0.000 0.422 10 S N 0.752 116.439 115.700 -0.021 0.000 2.400 10 S HA -0.174 4.296 4.470 -0.000 0.000 0.234 10 S C 1.884 176.451 174.600 -0.056 0.000 1.049 10 S CA 1.167 59.351 58.200 -0.026 0.000 1.039 10 S CB -0.252 62.938 63.200 -0.015 0.000 0.856 10 S HN 0.207 nan 8.310 nan 0.000 0.465 11 I N 1.037 121.548 120.570 -0.098 0.000 2.193 11 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 11 I C 2.022 178.052 176.117 -0.145 0.000 1.084 11 I CA 0.823 62.050 61.300 -0.121 0.000 1.365 11 I CB -0.486 37.420 38.000 -0.156 0.000 1.064 11 I HN 0.214 nan 8.210 nan 0.000 0.410 12 I N 0.787 121.221 120.570 -0.227 0.000 2.091 12 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 12 I C 2.482 178.555 176.117 -0.073 0.000 1.061 12 I CA 1.674 62.863 61.300 -0.184 0.000 1.317 12 I CB -1.328 36.541 38.000 -0.218 0.000 1.031 12 I HN 0.314 nan 8.210 nan 0.000 0.401 13 K N 0.613 120.985 120.400 -0.047 0.000 2.160 13 K HA -0.270 4.049 4.320 -0.000 0.000 0.206 13 K C 1.740 178.331 176.600 -0.015 0.000 1.047 13 K CA 2.137 58.417 56.287 -0.013 0.000 0.930 13 K CB -0.138 32.361 32.500 -0.001 0.000 0.720 13 K HN 0.298 nan 8.250 nan 0.000 0.450 14 D N -0.150 120.232 120.400 -0.031 0.000 2.149 14 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 14 D C 1.696 177.984 176.300 -0.019 0.000 0.972 14 D CA 0.928 54.914 54.000 -0.024 0.000 0.835 14 D CB 0.160 40.942 40.800 -0.031 0.000 0.966 14 D HN 0.269 nan 8.370 nan 0.000 0.476 15 I N 0.263 120.817 120.570 -0.025 0.000 2.439 15 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 15 I C 1.954 178.074 176.117 0.005 0.000 1.139 15 I CA 0.544 61.837 61.300 -0.011 0.000 1.438 15 I CB -0.144 37.846 38.000 -0.017 0.000 1.085 15 I HN 0.101 nan 8.210 nan 0.000 0.427 16 I N 1.188 121.762 120.570 0.007 0.000 2.614 16 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 16 I C 1.717 177.844 176.117 0.017 0.000 1.189 16 I CA 1.117 62.430 61.300 0.021 0.000 1.462 16 I CB -0.367 37.649 38.000 0.028 0.000 1.092 16 I HN 0.348 nan 8.210 nan 0.000 0.442 17 N N 0.235 118.940 118.700 0.008 0.000 2.591 17 N HA -0.002 4.738 4.740 -0.000 0.000 0.200 17 N C 1.166 176.678 175.510 0.003 0.000 1.040 17 N CA 0.664 53.718 53.050 0.007 0.000 0.911 17 N CB -0.198 38.291 38.487 0.004 0.000 1.259 17 N HN 0.107 nan 8.380 nan 0.000 0.438 18 N N 0.276 118.976 118.700 0.000 0.000 2.280 18 N HA 0.167 4.907 4.740 -0.000 0.000 0.192 18 N C 0.444 175.954 175.510 0.001 0.000 1.109 18 N CA -0.029 53.021 53.050 -0.001 0.000 0.855 18 N CB 0.162 38.646 38.487 -0.004 0.000 0.974 18 N HN 0.114 nan 8.380 nan 0.000 0.482 19 G N 0.658 109.461 108.800 0.004 0.000 2.391 19 G HA2 0.158 4.118 3.960 -0.000 0.000 0.234 19 G HA3 0.158 4.118 3.960 -0.000 0.000 0.234 19 G C -0.004 174.900 174.900 0.007 0.000 1.284 19 G CA -0.190 44.915 45.100 0.009 0.000 0.873 19 G HN 0.194 nan 8.290 nan 0.000 0.549 20 I N 1.349 121.926 120.570 0.013 0.000 2.365 20 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 20 I C 1.014 177.134 176.117 0.005 0.000 1.004 20 I CA -0.299 61.008 61.300 0.011 0.000 1.311 20 I CB 1.588 39.605 38.000 0.028 0.000 1.401 20 I HN 0.534 nan 8.210 nan 0.000 0.491 21 S N 3.267 118.950 115.700 -0.028 0.000 2.608 21 S HA 0.081 4.550 4.470 -0.000 0.000 0.261 21 S C 0.356 174.910 174.600 -0.077 0.000 1.314 21 S CA 0.190 58.348 58.200 -0.069 0.000 0.992 21 S CB 0.933 64.061 63.200 -0.120 0.000 0.935 21 S HN 0.831 nan 8.310 nan 0.000 0.564 22 D N -0.618 119.705 120.400 -0.127 0.000 2.335 22 D HA 0.145 4.785 4.640 -0.000 0.000 0.284 22 D C 1.012 177.126 176.300 -0.310 0.000 1.096 22 D CA -0.110 53.843 54.000 -0.079 0.000 0.844 22 D CB -0.456 40.426 40.800 0.137 0.000 1.454 22 D HN 0.452 nan 8.370 nan 0.000 0.526 23 E N 1.353 121.333 120.200 -0.368 0.000 2.279 23 E HA -0.293 4.057 4.350 -0.000 0.000 0.205 23 E C 1.628 177.993 176.600 -0.391 0.000 1.028 23 E CA 1.940 58.033 56.400 -0.512 0.000 0.830 23 E CB -0.385 28.922 29.700 -0.655 0.000 0.736 23 E HN 0.791 nan 8.360 nan 0.000 0.478 24 E N -0.357 119.517 120.200 -0.543 0.000 2.333 24 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 24 E C 0.104 176.470 176.600 -0.389 0.000 1.007 24 E CA 0.437 56.531 56.400 -0.509 0.000 0.845 24 E CB -0.183 29.125 29.700 -0.654 0.000 0.766 24 E HN 0.130 nan 8.360 nan 0.000 0.507 25 F N 1.951 121.872 119.950 -0.048 0.000 2.364 25 F HA 0.342 4.869 4.527 -0.000 0.000 0.316 25 F C 0.932 176.729 175.800 -0.004 0.000 1.133 25 F CA -1.380 56.604 58.000 -0.027 0.000 1.051 25 F CB 0.410 39.389 39.000 -0.034 0.000 1.342 25 F HN -0.027 nan 8.300 nan 0.000 0.507 26 D N -2.377 118.156 120.400 0.221 0.000 2.867 26 D HA 0.591 5.231 4.640 -0.000 0.000 0.308 26 D C -0.812 175.537 176.300 0.083 0.000 1.202 26 D CA -0.636 53.441 54.000 0.127 0.000 1.035 26 D CB 1.521 42.374 40.800 0.089 0.000 1.427 26 D HN 0.410 nan 8.370 nan 0.000 0.570 27 V N -2.323 117.620 119.914 0.049 0.000 3.541 27 V HA 0.210 4.330 4.120 -0.000 0.000 0.507 27 V C 0.934 177.031 176.094 0.005 0.000 0.682 27 V CA 2.464 64.776 62.300 0.019 0.000 2.058 27 V CB -1.906 29.923 31.823 0.010 0.000 2.485 27 V HN 1.780 nan 8.190 nan 0.000 0.509 28 R N 0.111 120.604 120.500 -0.011 0.000 4.103 28 R HA -0.020 4.320 4.340 -0.000 0.000 0.282 28 R C 0.895 177.168 176.300 -0.045 0.000 0.241 28 R CA 1.994 58.080 56.100 -0.023 0.000 0.966 28 R CB -2.707 27.579 30.300 -0.024 0.000 1.077 28 R HN 2.767 nan 8.270 nan 0.000 0.523 29 T N 1.745 116.264 114.554 -0.058 0.000 2.809 29 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 29 T C 0.383 174.979 174.700 -0.173 0.000 1.031 29 T CA 0.965 63.001 62.100 -0.106 0.000 1.135 29 T CB -0.168 68.656 68.868 -0.074 0.000 1.070 29 T HN 1.782 nan 8.240 nan 0.000 0.488 30 K N 0.934 121.194 120.400 -0.233 0.000 2.584 30 K HA 0.114 4.434 4.320 -0.000 0.000 0.260 30 K C -1.277 175.210 176.600 -0.189 0.000 0.949 30 K CA -0.972 55.191 56.287 -0.206 0.000 0.888 30 K CB 0.294 32.746 32.500 -0.079 0.000 1.330 30 K HN 0.646 nan 8.250 nan 0.000 0.432 31 W N 2.240 123.530 121.300 -0.017 0.000 2.005 31 W HA 0.046 4.705 4.660 -0.000 0.000 0.358 31 W C 1.156 177.667 176.519 -0.013 0.000 1.343 31 W CA 0.294 57.630 57.345 -0.014 0.000 1.355 31 W CB 0.207 29.660 29.460 -0.012 0.000 1.263 31 W HN 0.636 nan 8.180 nan 0.000 0.643 32 D N -0.807 119.781 120.400 0.313 0.000 2.490 32 D HA -0.110 4.530 4.640 -0.000 0.000 0.244 32 D C 2.285 178.661 176.300 0.127 0.000 0.979 32 D CA 1.441 55.536 54.000 0.158 0.000 0.924 32 D CB -0.823 40.050 40.800 0.122 0.000 1.075 32 D HN 0.318 nan 8.370 nan 0.000 0.488 33 S N 1.431 117.207 115.700 0.128 0.000 2.359 33 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 33 S C 1.718 176.340 174.600 0.038 0.000 1.035 33 S CA 1.909 60.137 58.200 0.046 0.000 1.018 33 S CB -0.520 62.668 63.200 -0.020 0.000 0.876 33 S HN 0.359 nan 8.310 nan 0.000 0.448 34 D N 0.334 120.773 120.400 0.064 0.000 2.146 34 D HA 0.338 4.977 4.640 -0.000 0.000 0.209 34 D C 1.639 177.986 176.300 0.079 0.000 0.973 34 D CA 1.052 55.085 54.000 0.055 0.000 0.860 34 D CB -0.582 40.246 40.800 0.048 0.000 1.015 34 D HN 0.639 nan 8.370 nan 0.000 0.465 35 G N -1.577 107.298 108.800 0.125 0.000 2.672 35 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.197 35 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.197 35 G C 0.373 175.319 174.900 0.077 0.000 0.995 35 G CA 0.271 45.423 45.100 0.086 0.000 0.754 35 G HN 0.737 nan 8.290 nan 0.000 0.505 36 T N -0.634 113.983 114.554 0.105 0.000 2.661 36 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 36 T C -3.052 171.686 174.700 0.064 0.000 1.535 36 T CA 0.429 62.562 62.100 0.054 0.000 1.000 36 T CB 1.024 69.911 68.868 0.032 0.000 1.811 36 T HN 0.313 nan 8.240 nan 0.000 0.471 37 P HA -0.049 nan 4.420 nan 0.000 0.026 37 P C -1.530 175.670 177.300 -0.165 0.000 0.766 37 P CA 0.883 63.889 63.100 -0.156 0.000 1.034 37 P CB -0.888 30.804 31.700 -0.014 0.000 1.892 38 A N 2.863 125.410 122.820 -0.455 0.000 2.332 38 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 38 A C -0.453 176.881 177.584 -0.417 0.000 1.153 38 A CA -0.421 51.341 52.037 -0.458 0.000 0.764 38 A CB 1.059 19.586 19.000 -0.788 0.000 1.174 38 A HN 0.516 nan 8.150 nan 0.000 0.467 39 H N 0.151 119.233 119.070 0.021 0.000 2.812 39 H HA 0.813 5.369 4.556 -0.000 0.000 0.355 39 H C 0.528 175.766 175.328 -0.149 0.000 1.207 39 H CA -0.118 55.893 56.048 -0.062 0.000 1.217 39 H CB 2.292 32.055 29.762 0.001 0.000 1.874 39 H HN 0.752 nan 8.280 nan 0.000 0.581 40 T N -0.992 113.559 114.554 -0.006 0.000 2.669 40 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 40 T C -1.247 173.447 174.700 -0.009 0.000 1.019 40 T CA -0.999 61.049 62.100 -0.087 0.000 1.039 40 T CB 1.145 69.879 68.868 -0.223 0.000 1.374 40 T HN 0.312 nan 8.240 nan 0.000 0.523 41 L N 0.365 121.596 121.223 0.013 0.000 2.513 41 L HA 0.708 5.048 4.340 -0.000 0.000 0.261 41 L C -0.704 176.200 176.870 0.058 0.000 0.945 41 L CA -0.547 54.311 54.840 0.029 0.000 0.848 41 L CB 2.696 44.775 42.059 0.034 0.000 1.334 41 L HN 0.870 nan 8.230 nan 0.000 0.407 42 S N 0.717 116.450 115.700 0.054 0.000 2.704 42 S HA 0.950 5.420 4.470 -0.000 0.000 0.296 42 S C -0.968 173.658 174.600 0.044 0.000 1.138 42 S CA -0.790 57.454 58.200 0.074 0.000 0.875 42 S CB 2.683 65.934 63.200 0.084 0.000 1.151 42 S HN 0.553 nan 8.310 nan 0.000 0.500 43 V N -1.280 118.658 119.914 0.040 0.000 3.120 43 V HA 0.693 4.813 4.120 -0.000 0.000 0.303 43 V C -1.417 174.685 176.094 0.013 0.000 1.238 43 V CA -0.938 61.372 62.300 0.017 0.000 1.008 43 V CB 1.116 32.940 31.823 0.001 0.000 1.064 43 V HN 0.859 nan 8.190 nan 0.000 0.434 44 I N 0.656 121.226 120.570 0.000 0.000 2.750 44 I HA 0.640 4.810 4.170 -0.000 0.000 0.308 44 I C 0.680 176.785 176.117 -0.021 0.000 1.016 44 I CA -0.823 60.472 61.300 -0.009 0.000 1.098 44 I CB 1.829 39.820 38.000 -0.014 0.000 1.279 44 I HN 0.949 nan 8.210 nan 0.000 0.454 45 S N 2.345 118.027 115.700 -0.031 0.000 3.310 45 S HA -0.158 4.312 4.470 -0.000 0.000 0.431 45 S C -0.611 173.965 174.600 -0.040 0.000 0.807 45 S CA 0.655 58.830 58.200 -0.043 0.000 1.358 45 S CB -0.761 62.413 63.200 -0.044 0.000 1.027 45 S HN 0.475 nan 8.310 nan 0.000 0.666 46 K N 2.562 122.937 120.400 -0.041 0.000 2.443 46 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 46 K C -0.387 176.193 176.600 -0.033 0.000 0.933 46 K CA -0.586 55.683 56.287 -0.031 0.000 0.792 46 K CB 1.668 34.157 32.500 -0.017 0.000 1.185 46 K HN 0.578 nan 8.250 nan 0.000 0.425 47 Q N 4.283 124.062 119.800 -0.036 0.000 2.397 47 Q HA 0.571 4.911 4.340 -0.000 0.000 0.275 47 Q C -1.255 174.724 176.000 -0.034 0.000 1.090 47 Q CA -0.690 55.088 55.803 -0.042 0.000 0.809 47 Q CB 1.678 30.365 28.738 -0.084 0.000 1.362 47 Q HN 0.605 nan 8.270 nan 0.000 0.431 48 M N 3.359 122.953 119.600 -0.011 0.000 2.393 48 M HA 0.556 5.036 4.480 -0.000 0.000 0.316 48 M C -1.208 174.933 176.300 -0.266 0.000 1.087 48 M CA -0.741 54.493 55.300 -0.111 0.000 0.937 48 M CB 2.485 35.132 32.600 0.079 0.000 1.668 48 M HN 0.605 nan 8.290 nan 0.000 0.438 49 R N 1.811 122.019 120.500 -0.486 0.000 2.515 49 R HA 0.736 5.076 4.340 -0.000 0.000 0.291 49 R C -1.854 174.135 176.300 -0.518 0.000 1.046 49 R CA -0.532 55.329 56.100 -0.399 0.000 0.914 49 R CB 0.974 31.165 30.300 -0.182 0.000 1.191 49 R HN 0.357 nan 8.270 nan 0.000 0.435 50 F N 1.241 121.264 119.950 0.122 0.000 2.483 50 F HA 0.277 4.803 4.527 -0.000 0.000 0.329 50 F C 0.919 176.797 175.800 0.130 0.000 1.064 50 F CA -1.003 57.084 58.000 0.146 0.000 0.986 50 F CB 1.412 40.529 39.000 0.196 0.000 1.218 50 F HN 0.660 nan 8.300 nan 0.000 0.484 51 D N -0.770 119.797 120.400 0.277 0.000 2.325 51 D HA 0.011 4.651 4.640 -0.000 0.000 0.225 51 D C 0.410 176.796 176.300 0.143 0.000 1.096 51 D CA 0.042 54.144 54.000 0.171 0.000 0.844 51 D CB -0.441 40.434 40.800 0.125 0.000 0.925 51 D HN 0.531 nan 8.370 nan 0.000 0.513 52 N N -0.427 118.380 118.700 0.179 0.000 2.815 52 N HA -0.270 4.470 4.740 -0.000 0.000 0.247 52 N C 0.979 176.517 175.510 0.048 0.000 1.030 52 N CA 0.951 54.048 53.050 0.078 0.000 0.881 52 N CB -1.442 37.058 38.487 0.022 0.000 1.134 52 N HN 0.308 nan 8.380 nan 0.000 0.582 53 S N -0.348 115.401 115.700 0.081 0.000 2.383 53 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 53 S C 0.571 175.194 174.600 0.039 0.000 1.030 53 S CA 1.225 59.462 58.200 0.062 0.000 1.002 53 S CB 0.247 63.498 63.200 0.085 0.000 0.829 53 S HN 0.489 nan 8.310 nan 0.000 0.467 54 E N -0.439 119.781 120.200 0.035 0.000 2.339 54 E HA 0.488 4.838 4.350 -0.000 0.000 0.262 54 E C -1.411 175.148 176.600 -0.068 0.000 0.934 54 E CA -0.943 55.455 56.400 -0.004 0.000 0.802 54 E CB 1.865 31.576 29.700 0.018 0.000 1.275 54 E HN -0.044 nan 8.360 nan 0.000 0.427 55 V N 3.071 122.929 119.914 -0.093 0.000 2.406 55 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 55 V C -2.066 173.917 176.094 -0.186 0.000 1.043 55 V CA -1.689 60.525 62.300 -0.142 0.000 0.915 55 V CB 0.852 32.612 31.823 -0.105 0.000 0.988 55 V HN 0.533 nan 8.190 nan 0.000 0.466 56 P HA 0.334 nan 4.420 nan 0.000 0.264 56 P C -0.588 176.477 177.300 -0.391 0.000 1.229 56 P CA 0.454 63.226 63.100 -0.547 0.000 0.780 56 P CB 1.059 32.272 31.700 -0.811 0.000 0.808 57 I N 2.755 123.169 120.570 -0.260 0.000 2.721 57 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 57 I C -1.094 175.129 176.117 0.177 0.000 1.674 57 I CA -1.006 60.195 61.300 -0.165 0.000 0.993 57 I CB 1.704 39.492 38.000 -0.352 0.000 1.448 57 I HN -0.025 nan 8.210 nan 0.000 0.500 58 L N 3.859 125.224 121.223 0.235 0.000 2.472 58 L HA 0.372 4.712 4.340 -0.000 0.000 0.260 58 L C 1.345 178.361 176.870 0.243 0.000 1.209 58 L CA 0.523 55.489 54.840 0.210 0.000 0.817 58 L CB 0.526 42.630 42.059 0.074 0.000 1.106 58 L HN 0.874 nan 8.230 nan 0.000 0.479 59 T N -5.523 109.177 114.554 0.242 0.000 3.016 59 T HA -0.006 4.344 4.350 -0.000 0.000 0.271 59 T C 1.079 175.987 174.700 0.347 0.000 0.968 59 T CA 0.449 62.755 62.100 0.342 0.000 0.891 59 T CB 0.022 69.161 68.868 0.453 0.000 1.149 59 T HN 0.604 nan 8.240 nan 0.000 0.524 60 T N -1.021 113.668 114.554 0.225 0.000 3.065 60 T HA 0.330 4.680 4.350 -0.000 0.000 0.252 60 T C 0.463 175.252 174.700 0.147 0.000 1.099 60 T CA -0.101 62.119 62.100 0.200 0.000 1.063 60 T CB 0.230 69.181 68.868 0.140 0.000 0.948 60 T HN 0.287 nan 8.240 nan 0.000 0.506 61 K N 1.064 121.518 120.400 0.089 0.000 2.525 61 K HA 0.322 4.641 4.320 -0.000 0.000 0.254 61 K C -1.323 175.206 176.600 -0.118 0.000 0.934 61 K CA -0.606 55.700 56.287 0.031 0.000 0.802 61 K CB 2.677 35.221 32.500 0.073 0.000 1.295 61 K HN 0.099 nan 8.250 nan 0.000 0.433 62 K N 2.312 122.531 120.400 -0.302 0.000 2.355 62 K HA 0.237 4.556 4.320 -0.000 0.000 0.270 62 K C -0.914 175.573 176.600 -0.188 0.000 1.003 62 K CA -0.285 55.619 56.287 -0.638 0.000 0.957 62 K CB 0.784 32.886 32.500 -0.662 0.000 0.939 62 K HN 0.278 nan 8.250 nan 0.000 0.482 63 V N 2.433 122.320 119.914 -0.045 0.000 2.709 63 V HA 0.316 4.436 4.120 -0.000 0.000 0.308 63 V C -0.173 175.977 176.094 0.094 0.000 1.062 63 V CA -1.058 61.282 62.300 0.067 0.000 0.901 63 V CB 1.589 33.424 31.823 0.020 0.000 1.003 63 V HN 0.914 nan 8.190 nan 0.000 0.425 64 A N 5.291 128.170 122.820 0.097 0.000 3.046 64 A HA 0.064 4.384 4.320 -0.000 0.000 0.259 64 A C 1.270 178.840 177.584 -0.024 0.000 1.843 64 A CA -0.140 51.916 52.037 0.031 0.000 1.451 64 A CB -0.765 18.345 19.000 0.182 0.000 1.025 64 A HN 1.103 nan 8.150 nan 0.000 0.625 65 W N 0.754 121.996 121.300 -0.097 0.000 2.350 65 W HA -0.178 4.482 4.660 -0.000 0.000 0.289 65 W C 0.977 177.505 176.519 0.015 0.000 1.215 65 W CA 1.174 58.410 57.345 -0.181 0.000 1.236 65 W CB -0.494 28.733 29.460 -0.388 0.000 1.130 65 W HN 0.413 nan 8.180 nan 0.000 0.541 66 K N 0.689 120.672 120.400 -0.694 0.000 2.026 66 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 66 K C 2.109 178.588 176.600 -0.201 0.000 1.048 66 K CA 2.315 58.214 56.287 -0.646 0.000 0.929 66 K CB -0.687 31.282 32.500 -0.886 0.000 0.713 66 K HN 0.108 nan 8.250 nan 0.000 0.439 67 T N 1.114 115.607 114.554 -0.102 0.000 2.857 67 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 67 T C 1.942 176.684 174.700 0.070 0.000 1.048 67 T CA 1.093 63.234 62.100 0.068 0.000 1.139 67 T CB -0.153 68.864 68.868 0.249 0.000 0.874 67 T HN 0.289 nan 8.240 nan 0.000 0.455 68 A N 1.620 124.339 122.820 -0.169 0.000 1.917 68 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 68 A C 2.235 179.662 177.584 -0.263 0.000 1.182 68 A CA 1.459 53.129 52.037 -0.612 0.000 0.633 68 A CB -0.851 17.806 19.000 -0.572 0.000 0.819 68 A HN 0.561 nan 8.150 nan 0.000 0.448 69 I N -0.747 119.727 120.570 -0.161 0.000 2.439 69 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 69 I C 2.301 178.321 176.117 -0.161 0.000 1.139 69 I CA 1.302 62.456 61.300 -0.244 0.000 1.438 69 I CB -0.341 37.461 38.000 -0.329 0.000 1.085 69 I HN 0.342 nan 8.210 nan 0.000 0.427 70 K N 0.881 121.237 120.400 -0.074 0.000 2.025 70 K HA -0.222 4.097 4.320 -0.000 0.000 0.207 70 K C 2.031 178.647 176.600 0.025 0.000 1.049 70 K CA 1.477 57.747 56.287 -0.028 0.000 0.933 70 K CB -0.252 32.229 32.500 -0.032 0.000 0.714 70 K HN 0.318 nan 8.250 nan 0.000 0.438 71 E N 1.197 121.433 120.200 0.061 0.000 2.077 71 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 71 E C 2.081 178.740 176.600 0.098 0.000 0.989 71 E CA 0.650 57.124 56.400 0.122 0.000 0.800 71 E CB 0.032 29.890 29.700 0.264 0.000 0.746 71 E HN 0.118 nan 8.360 nan 0.000 0.452 72 L N 0.574 121.801 121.223 0.008 0.000 2.083 72 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 72 L C 2.002 178.901 176.870 0.047 0.000 1.083 72 L CA 1.295 56.117 54.840 -0.032 0.000 0.752 72 L CB -0.379 41.531 42.059 -0.249 0.000 0.899 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 L N -1.446 119.777 121.223 -0.001 0.000 1.973 73 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 73 L C 2.218 179.141 176.870 0.089 0.000 1.073 73 L CA 2.083 56.934 54.840 0.018 0.000 0.746 73 L CB -1.783 40.272 42.059 -0.007 0.000 0.891 73 L HN 0.592 nan 8.230 nan 0.000 0.433 74 W N 0.421 121.665 121.300 -0.094 0.000 2.292 74 W HA -0.271 4.389 4.660 -0.000 0.000 0.304 74 W C 2.329 178.789 176.519 -0.098 0.000 1.228 74 W CA 1.843 59.115 57.345 -0.121 0.000 1.241 74 W CB -0.354 28.984 29.460 -0.203 0.000 1.142 74 W HN 0.155 nan 8.180 nan 0.000 0.520 75 I N -1.719 118.699 120.570 -0.254 0.000 2.296 75 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 75 I C 2.016 177.992 176.117 -0.235 0.000 1.087 75 I CA 1.448 62.511 61.300 -0.396 0.000 1.393 75 I CB -0.675 37.207 38.000 -0.196 0.000 1.093 75 I HN -0.065 nan 8.210 nan 0.000 0.421 76 W N 0.546 121.801 121.300 -0.075 0.000 2.539 76 W HA -0.021 4.639 4.660 -0.000 0.000 0.281 76 W C 2.672 179.254 176.519 0.105 0.000 1.220 76 W CA 0.621 57.997 57.345 0.052 0.000 1.332 76 W CB -0.026 29.520 29.460 0.143 0.000 1.095 76 W HN 0.102 nan 8.180 nan 0.000 0.571 77 Q N -0.077 119.838 119.800 0.192 0.000 2.200 77 Q HA -0.027 4.313 4.340 -0.000 0.000 0.197 77 Q C 1.953 177.820 176.000 -0.221 0.000 0.953 77 Q CA 0.972 56.738 55.803 -0.062 0.000 0.851 77 Q CB -0.190 28.435 28.738 -0.188 0.000 0.938 77 Q HN 0.238 nan 8.270 nan 0.000 0.488 78 L N 0.308 121.462 121.223 -0.115 0.000 2.162 78 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 78 L C 0.346 177.133 176.870 -0.138 0.000 1.086 78 L CA 0.443 55.224 54.840 -0.098 0.000 0.778 78 L CB -0.129 41.954 42.059 0.039 0.000 0.928 78 L HN 0.130 nan 8.230 nan 0.000 0.446 79 K N 0.871 121.147 120.400 -0.207 0.000 3.419 79 K HA -0.161 4.159 4.320 -0.000 0.000 0.272 79 K C -0.054 176.424 176.600 -0.202 0.000 0.973 79 K CA 0.229 56.367 56.287 -0.248 0.000 0.749 79 K CB -1.358 31.024 32.500 -0.196 0.000 1.403 79 K HN 0.240 nan 8.250 nan 0.000 0.456 80 S N 0.485 116.004 115.700 -0.302 0.000 2.503 80 S HA 0.387 4.857 4.470 -0.000 0.000 0.301 80 S C 0.942 175.441 174.600 -0.169 0.000 1.087 80 S CA -0.694 57.458 58.200 -0.080 0.000 1.042 80 S CB 0.821 64.156 63.200 0.225 0.000 1.043 80 S HN 0.439 nan 8.310 nan 0.000 0.489 81 N N 2.818 121.587 118.700 0.115 0.000 2.356 81 N HA -0.008 4.732 4.740 -0.000 0.000 0.178 81 N C -0.154 175.623 175.510 0.445 0.000 1.075 81 N CA -0.030 53.141 53.050 0.202 0.000 0.889 81 N CB -0.360 38.228 38.487 0.169 0.000 0.999 81 N HN 0.651 nan 8.380 nan 0.000 0.464 82 D N 1.626 122.270 120.400 0.406 0.000 2.346 82 D HA 0.022 4.662 4.640 -0.000 0.000 0.260 82 D C 1.771 178.217 176.300 0.243 0.000 1.252 82 D CA -0.221 53.958 54.000 0.298 0.000 0.895 82 D CB 1.338 42.251 40.800 0.189 0.000 1.097 82 D HN 0.030 nan 8.370 nan 0.000 0.489 83 V N 2.629 122.625 119.914 0.137 0.000 2.469 83 V HA -0.240 3.879 4.120 -0.000 0.000 0.251 83 V C 1.907 177.849 176.094 -0.254 0.000 1.064 83 V CA 2.041 64.255 62.300 -0.143 0.000 1.066 83 V CB -1.109 30.740 31.823 0.043 0.000 0.667 83 V HN 0.675 nan 8.190 nan 0.000 0.461 84 N N 1.309 119.952 118.700 -0.094 0.000 2.137 84 N HA -0.249 4.491 4.740 -0.000 0.000 0.190 84 N C 1.461 176.873 175.510 -0.164 0.000 1.017 84 N CA 2.168 55.164 53.050 -0.091 0.000 0.859 84 N CB -0.451 38.026 38.487 -0.017 0.000 1.002 84 N HN 0.629 nan 8.380 nan 0.000 0.428 85 D N -0.237 120.050 120.400 -0.189 0.000 2.178 85 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 85 D C 1.836 177.897 176.300 -0.398 0.000 0.980 85 D CA 0.520 54.397 54.000 -0.205 0.000 0.842 85 D CB -0.295 40.469 40.800 -0.060 0.000 0.948 85 D HN 0.309 nan 8.370 nan 0.000 0.472 86 L N 0.807 121.588 121.223 -0.737 0.000 2.156 86 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 86 L C 1.513 178.092 176.870 -0.486 0.000 1.095 86 L CA 1.364 55.734 54.840 -0.784 0.000 0.770 86 L CB -0.342 40.997 42.059 -1.201 0.000 0.914 86 L HN -0.059 nan 8.230 nan 0.000 0.439 87 N N -1.430 117.023 118.700 -0.411 0.000 2.166 87 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 87 N C 1.665 177.028 175.510 -0.244 0.000 1.019 87 N CA 1.364 54.192 53.050 -0.370 0.000 0.856 87 N CB -0.104 38.267 38.487 -0.194 0.000 0.993 87 N HN 0.230 nan 8.380 nan 0.000 0.426 88 M N 0.127 119.621 119.600 -0.177 0.000 2.213 88 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 88 M C 1.791 178.028 176.300 -0.105 0.000 1.062 88 M CA 1.310 56.547 55.300 -0.105 0.000 1.105 88 M CB -0.821 31.733 32.600 -0.077 0.000 1.385 88 M HN 0.298 nan 8.290 nan 0.000 0.417 89 M N -0.982 118.528 119.600 -0.150 0.000 2.319 89 M HA 0.012 4.492 4.480 -0.000 0.000 0.265 89 M C 1.090 177.321 176.300 -0.114 0.000 1.068 89 M CA 1.305 56.535 55.300 -0.117 0.000 1.118 89 M CB -0.165 32.354 32.600 -0.135 0.000 1.395 89 M HN 0.534 nan 8.290 nan 0.000 0.435 90 G N 0.548 109.245 108.800 -0.173 0.000 2.155 90 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.135 90 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.135 90 G C -0.403 174.363 174.900 -0.223 0.000 1.023 90 G CA -0.581 44.428 45.100 -0.150 0.000 0.688 90 G HN 0.256 nan 8.290 nan 0.000 0.499 91 V N 0.868 120.553 119.914 -0.382 0.000 2.628 91 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 91 V C 0.458 176.218 176.094 -0.557 0.000 1.045 91 V CA -0.854 61.252 62.300 -0.323 0.000 0.905 91 V CB 1.859 33.568 31.823 -0.190 0.000 0.997 91 V HN 0.354 nan 8.190 nan 0.000 0.436 92 H N 3.065 122.145 119.070 0.016 0.000 2.916 92 H HA 0.285 4.841 4.556 -0.000 0.000 0.262 92 H C 1.243 176.648 175.328 0.129 0.000 1.178 92 H CA -0.196 55.882 56.048 0.049 0.000 1.090 92 H CB 0.984 30.766 29.762 0.033 0.000 1.657 92 H HN 0.435 nan 8.280 nan 0.000 0.601 93 I N -0.169 120.547 120.570 0.244 0.000 2.113 93 I HA -0.225 3.945 4.170 -0.000 0.000 0.238 93 I C 1.326 177.724 176.117 0.468 0.000 1.070 93 I CA 1.305 62.794 61.300 0.315 0.000 1.332 93 I CB -0.873 37.304 38.000 0.294 0.000 1.044 93 I HN 0.260 nan 8.210 nan 0.000 0.402 94 W N 1.832 123.202 121.300 0.116 0.000 3.392 94 W HA -0.006 4.654 4.660 -0.000 0.000 0.277 94 W C 1.248 177.951 176.519 0.308 0.000 1.323 94 W CA -0.101 57.363 57.345 0.198 0.000 1.616 94 W CB -1.240 28.205 29.460 -0.025 0.000 1.056 94 W HN 0.185 nan 8.180 nan 0.000 0.745 95 D N -1.222 119.441 120.400 0.438 0.000 2.348 95 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 95 D C 2.014 178.445 176.300 0.218 0.000 0.998 95 D CA 0.696 54.867 54.000 0.285 0.000 0.873 95 D CB -0.082 40.855 40.800 0.227 0.000 0.925 95 D HN 0.301 nan 8.370 nan 0.000 0.524 96 Q N -0.518 119.411 119.800 0.216 0.000 2.187 96 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 96 Q C 0.845 176.699 176.000 -0.243 0.000 0.957 96 Q CA 0.762 56.456 55.803 -0.183 0.000 0.857 96 Q CB 0.094 28.434 28.738 -0.664 0.000 0.929 96 Q HN 0.402 nan 8.270 nan 0.000 0.453 97 W N 1.963 123.289 121.300 0.044 0.000 3.438 97 W HA 0.172 4.831 4.660 -0.000 0.000 0.322 97 W C 0.161 176.737 176.519 0.093 0.000 1.261 97 W CA -0.350 57.030 57.345 0.058 0.000 1.788 97 W CB 0.006 29.502 29.460 0.061 0.000 1.065 97 W HN 0.076 nan 8.180 nan 0.000 0.715 98 K N 2.862 123.411 120.400 0.248 0.000 2.361 98 K HA -0.057 4.263 4.320 -0.000 0.000 0.283 98 K C 0.912 177.587 176.600 0.125 0.000 1.078 98 K CA 0.355 56.752 56.287 0.183 0.000 1.041 98 K CB 0.486 33.065 32.500 0.130 0.000 0.932 98 K HN -0.016 nan 8.250 nan 0.000 0.462 99 Q N 2.371 122.253 119.800 0.137 0.000 2.335 99 Q HA -0.016 4.324 4.340 -0.000 0.000 0.180 99 Q C 1.076 177.115 176.000 0.065 0.000 1.101 99 Q CA -0.106 55.752 55.803 0.092 0.000 1.165 99 Q CB 0.236 29.033 28.738 0.097 0.000 1.220 99 Q HN 0.634 nan 8.270 nan 0.000 0.626 100 E N 1.067 121.294 120.200 0.046 0.000 2.058 100 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 100 E C 0.930 177.555 176.600 0.041 0.000 0.997 100 E CA 1.594 58.014 56.400 0.034 0.000 0.801 100 E CB -0.080 29.634 29.700 0.023 0.000 0.746 100 E HN 0.569 nan 8.360 nan 0.000 0.450 101 D N -1.013 119.417 120.400 0.049 0.000 2.370 101 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 101 D C 0.805 177.148 176.300 0.072 0.000 1.143 101 D CA 0.459 54.492 54.000 0.054 0.000 0.834 101 D CB -0.310 40.521 40.800 0.051 0.000 0.944 101 D HN 0.141 nan 8.370 nan 0.000 0.504 102 G N 0.565 109.414 108.800 0.081 0.000 2.366 102 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.299 102 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.299 102 G C 0.337 175.319 174.900 0.137 0.000 1.020 102 G CA 0.886 46.045 45.100 0.099 0.000 1.026 102 G HN 0.807 nan 8.290 nan 0.000 0.512 103 T N -3.104 111.547 114.554 0.162 0.000 2.742 103 T HA 0.713 5.063 4.350 -0.000 0.000 0.282 103 T C 1.190 176.051 174.700 0.268 0.000 1.025 103 T CA -0.391 61.839 62.100 0.217 0.000 1.020 103 T CB 1.536 70.504 68.868 0.166 0.000 1.317 103 T HN 1.026 nan 8.240 nan 0.000 0.538 104 I N -1.688 119.068 120.570 0.310 0.000 3.889 104 I HA 0.615 4.785 4.170 -0.000 0.000 0.332 104 I C 0.941 177.193 176.117 0.224 0.000 1.493 104 I CA -0.428 61.072 61.300 0.334 0.000 1.158 104 I CB -0.824 37.456 38.000 0.467 0.000 1.117 104 I HN 1.193 nan 8.210 nan 0.000 0.411 105 G N 2.156 111.041 108.800 0.142 0.000 2.698 105 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.233 105 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.233 105 G C -0.023 174.910 174.900 0.054 0.000 1.352 105 G CA 0.194 45.327 45.100 0.055 0.000 0.879 105 G HN 0.662 nan 8.290 nan 0.000 0.567 106 H N 1.109 120.033 119.070 -0.243 0.000 2.682 106 H HA 0.378 4.934 4.556 -0.000 0.000 0.293 106 H C 1.593 176.970 175.328 0.082 0.000 1.080 106 H CA 0.084 55.913 56.048 -0.364 0.000 1.189 106 H CB -0.359 29.214 29.762 -0.315 0.000 1.311 106 H HN 0.758 nan 8.280 nan 0.000 0.599 107 A N -0.082 122.865 122.820 0.212 0.000 2.249 107 A HA 0.241 4.561 4.320 -0.000 0.000 0.281 107 A C 0.043 177.798 177.584 0.285 0.000 1.127 107 A CA -0.526 51.647 52.037 0.227 0.000 0.833 107 A CB 0.401 19.582 19.000 0.302 0.000 1.140 107 A HN 0.425 nan 8.150 nan 0.000 0.502 108 Y N -0.933 119.422 120.300 0.092 0.000 1.472 108 Y HA -0.438 4.112 4.550 -0.000 0.000 0.149 108 Y C 2.392 178.216 175.900 -0.127 0.000 0.638 108 Y CA 2.304 60.403 58.100 -0.002 0.000 0.821 108 Y CB -1.539 36.914 38.460 -0.012 0.000 0.584 108 Y HN 0.884 nan 8.280 nan 0.000 0.809 109 G N -0.966 107.778 108.800 -0.093 0.000 2.581 109 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.223 109 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.223 109 G C 1.284 176.102 174.900 -0.136 0.000 1.094 109 G CA 1.241 46.183 45.100 -0.262 0.000 0.736 109 G HN 0.491 nan 8.290 nan 0.000 0.588 110 F N 1.135 120.997 119.950 -0.147 0.000 2.075 110 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 110 F C 2.809 178.530 175.800 -0.131 0.000 1.113 110 F CA 1.879 59.805 58.000 -0.124 0.000 1.218 110 F CB -0.121 38.829 39.000 -0.083 0.000 0.984 110 F HN 0.102 nan 8.300 nan 0.000 0.472 111 Q N 0.416 120.122 119.800 -0.157 0.000 2.170 111 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 111 Q C 2.483 178.319 176.000 -0.273 0.000 0.976 111 Q CA 1.328 56.988 55.803 -0.238 0.000 0.858 111 Q CB -0.670 28.017 28.738 -0.086 0.000 0.907 111 Q HN 0.485 nan 8.270 nan 0.000 0.433 112 L N -0.582 120.478 121.223 -0.272 0.000 2.201 112 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 112 L C 2.154 178.869 176.870 -0.258 0.000 1.105 112 L CA 1.158 55.812 54.840 -0.309 0.000 0.775 112 L CB -0.673 41.111 42.059 -0.458 0.000 0.913 112 L HN 0.253 nan 8.230 nan 0.000 0.440 113 G N -0.223 108.406 108.800 -0.286 0.000 2.426 113 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 113 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 113 G C 0.698 175.435 174.900 -0.272 0.000 1.156 113 G CA -0.303 44.648 45.100 -0.248 0.000 0.802 113 G HN 0.228 nan 8.290 nan 0.000 0.534 114 K N 1.290 121.439 120.400 -0.418 0.000 2.513 114 K HA -0.050 4.270 4.320 -0.000 0.000 0.275 114 K C -0.299 176.179 176.600 -0.204 0.000 1.025 114 K CA 0.687 56.748 56.287 -0.377 0.000 1.125 114 K CB 0.394 32.643 32.500 -0.418 0.000 0.843 114 K HN 0.206 nan 8.250 nan 0.000 0.486 115 K N 3.657 123.966 120.400 -0.152 0.000 2.222 115 K HA 0.005 4.325 4.320 -0.000 0.000 0.243 115 K C 0.445 177.002 176.600 -0.072 0.000 1.160 115 K CA -0.219 56.017 56.287 -0.084 0.000 1.090 115 K CB 0.116 32.583 32.500 -0.054 0.000 1.694 115 K HN 0.544 nan 8.250 nan 0.000 0.361 116 N N 0.322 118.974 118.700 -0.080 0.000 2.414 116 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 116 N C 0.362 175.836 175.510 -0.059 0.000 1.062 116 N CA 0.139 53.147 53.050 -0.071 0.000 0.890 116 N CB 0.310 38.745 38.487 -0.087 0.000 1.070 116 N HN 0.059 nan 8.380 nan 0.000 0.454 117 R N 0.467 120.931 120.500 -0.060 0.000 2.580 117 R HA 0.502 4.842 4.340 -0.000 0.000 0.267 117 R C -0.436 175.904 176.300 0.066 0.000 1.125 117 R CA -0.345 55.729 56.100 -0.043 0.000 1.188 117 R CB 0.162 30.369 30.300 -0.155 0.000 1.155 117 R HN 0.054 nan 8.270 nan 0.000 0.586 118 S N 0.796 116.582 115.700 0.143 0.000 2.594 118 S HA 0.443 4.913 4.470 -0.000 0.000 0.296 118 S C -1.250 173.429 174.600 0.132 0.000 1.124 118 S CA -0.614 57.652 58.200 0.110 0.000 1.011 118 S CB 1.290 64.526 63.200 0.059 0.000 1.016 118 S HN 0.314 nan 8.310 nan 0.000 0.485 119 L N 4.329 125.555 121.223 0.004 0.000 2.377 119 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 119 L C -0.280 176.511 176.870 -0.133 0.000 0.991 119 L CA 0.177 54.919 54.840 -0.163 0.000 0.851 119 L CB -0.105 41.750 42.059 -0.340 0.000 1.218 119 L HN 0.844 nan 8.230 nan 0.000 0.420 120 N N 3.870 122.511 118.700 -0.098 0.000 2.756 120 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 120 N C 0.783 176.271 175.510 -0.036 0.000 1.062 120 N CA 0.731 53.744 53.050 -0.062 0.000 0.696 120 N CB -0.981 37.462 38.487 -0.072 0.000 0.946 120 N HN 1.235 nan 8.380 nan 0.000 0.548 121 G N -0.405 108.383 108.800 -0.020 0.000 2.283 121 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 121 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 121 G C -0.269 174.624 174.900 -0.010 0.000 1.029 121 G CA 0.865 45.959 45.100 -0.009 0.000 0.840 121 G HN 0.586 nan 8.290 nan 0.000 0.505 122 E N -0.261 119.931 120.200 -0.014 0.000 2.246 122 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 122 E C -0.005 176.595 176.600 -0.000 0.000 0.880 122 E CA -0.962 55.431 56.400 -0.012 0.000 0.762 122 E CB 0.710 30.395 29.700 -0.025 0.000 1.180 122 E HN 0.013 nan 8.360 nan 0.000 0.416 123 K N 2.332 122.733 120.400 0.002 0.000 2.402 123 K HA 0.199 4.518 4.320 -0.000 0.000 0.285 123 K C -0.524 176.082 176.600 0.010 0.000 1.054 123 K CA -0.016 56.274 56.287 0.005 0.000 1.001 123 K CB 0.904 33.401 32.500 -0.005 0.000 0.946 123 K HN 0.363 nan 8.250 nan 0.000 0.473 124 V N 2.437 122.368 119.914 0.029 0.000 3.046 124 V HA 0.284 4.403 4.120 -0.000 0.000 0.316 124 V C -0.785 175.328 176.094 0.030 0.000 1.104 124 V CA -0.877 61.447 62.300 0.041 0.000 1.006 124 V CB 2.217 34.085 31.823 0.074 0.000 1.058 124 V HN 0.881 nan 8.190 nan 0.000 0.440 125 D N 1.894 122.312 120.400 0.030 0.000 2.388 125 D HA 0.280 4.920 4.640 -0.000 0.000 0.254 125 D C 0.732 177.047 176.300 0.025 0.000 1.111 125 D CA -0.306 53.688 54.000 -0.009 0.000 0.993 125 D CB 0.853 41.637 40.800 -0.026 0.000 1.118 125 D HN 0.525 nan 8.370 nan 0.000 0.502 126 Q N -0.283 119.499 119.800 -0.030 0.000 2.045 126 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 126 Q C 2.175 178.215 176.000 0.067 0.000 0.991 126 Q CA 1.756 57.554 55.803 -0.009 0.000 0.851 126 Q CB -0.355 28.345 28.738 -0.064 0.000 0.911 126 Q HN 0.474 nan 8.270 nan 0.000 0.418 127 V N 1.706 121.648 119.914 0.047 0.000 2.332 127 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 127 V C 1.624 177.766 176.094 0.081 0.000 1.055 127 V CA 2.012 64.373 62.300 0.101 0.000 1.038 127 V CB -0.542 31.371 31.823 0.150 0.000 0.651 127 V HN 0.308 nan 8.190 nan 0.000 0.450 128 D N -1.178 119.287 120.400 0.109 0.000 2.123 128 D HA -0.150 4.489 4.640 -0.000 0.000 0.200 128 D C 1.960 178.304 176.300 0.073 0.000 0.976 128 D CA 1.136 55.181 54.000 0.075 0.000 0.831 128 D CB -0.308 40.538 40.800 0.078 0.000 0.974 128 D HN 0.532 nan 8.370 nan 0.000 0.469 129 Y N 1.030 121.322 120.300 -0.014 0.000 2.403 129 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 129 Y C 2.008 177.908 175.900 -0.000 0.000 1.143 129 Y CA 0.657 58.749 58.100 -0.013 0.000 1.257 129 Y CB -0.106 38.345 38.460 -0.015 0.000 0.984 129 Y HN -0.088 nan 8.280 nan 0.000 0.550 130 L N -0.704 120.610 121.223 0.151 0.000 2.022 130 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 130 L C 2.189 178.959 176.870 -0.166 0.000 1.076 130 L CA 1.492 56.321 54.840 -0.019 0.000 0.749 130 L CB -0.825 41.181 42.059 -0.088 0.000 0.903 130 L HN 0.178 nan 8.230 nan 0.000 0.439 131 L N -0.515 120.608 121.223 -0.167 0.000 2.021 131 L HA -0.345 3.995 4.340 -0.000 0.000 0.215 131 L C 2.759 179.558 176.870 -0.119 0.000 1.074 131 L CA 1.920 56.646 54.840 -0.191 0.000 0.760 131 L CB -1.146 40.820 42.059 -0.154 0.000 0.889 131 L HN 0.518 nan 8.230 nan 0.000 0.433 132 H N -0.074 118.900 119.070 -0.159 0.000 2.293 132 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 132 H C 2.260 177.500 175.328 -0.145 0.000 1.082 132 H CA 1.647 57.604 56.048 -0.153 0.000 1.308 132 H CB 0.138 29.785 29.762 -0.190 0.000 1.375 132 H HN 0.328 nan 8.280 nan 0.000 0.495 133 Q N 0.670 120.487 119.800 0.027 0.000 2.181 133 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 133 Q C 2.880 178.853 176.000 -0.044 0.000 0.980 133 Q CA 0.789 56.617 55.803 0.042 0.000 0.862 133 Q CB -0.334 28.506 28.738 0.169 0.000 0.905 133 Q HN 0.513 nan 8.270 nan 0.000 0.429 134 L N 0.863 121.949 121.223 -0.228 0.000 2.012 134 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 134 L C 2.413 179.257 176.870 -0.044 0.000 1.073 134 L CA 1.883 56.554 54.840 -0.282 0.000 0.748 134 L CB -0.483 41.352 42.059 -0.373 0.000 0.891 134 L HN 0.266 nan 8.230 nan 0.000 0.431 135 K N -0.808 119.568 120.400 -0.041 0.000 2.243 135 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 135 K C 1.239 177.803 176.600 -0.061 0.000 1.051 135 K CA 1.270 57.565 56.287 0.014 0.000 0.970 135 K CB -0.265 32.200 32.500 -0.058 0.000 0.755 135 K HN 0.249 nan 8.250 nan 0.000 0.465 136 N N 0.742 119.344 118.700 -0.164 0.000 2.336 136 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 136 N C -0.579 174.917 175.510 -0.024 0.000 1.113 136 N CA 0.134 53.086 53.050 -0.162 0.000 0.858 136 N CB 0.479 38.736 38.487 -0.384 0.000 0.970 136 N HN 0.274 nan 8.380 nan 0.000 0.471 137 N N -0.610 118.116 118.700 0.044 0.000 2.968 137 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 137 N C -2.494 173.123 175.510 0.179 0.000 1.357 137 N CA -0.601 52.508 53.050 0.098 0.000 1.069 137 N CB 0.799 39.347 38.487 0.102 0.000 1.596 137 N HN -0.124 nan 8.380 nan 0.000 0.588 138 P HA -0.129 nan 4.420 nan 0.000 0.223 138 P C 0.909 178.322 177.300 0.189 0.000 1.144 138 P CA 1.196 64.421 63.100 0.208 0.000 0.783 138 P CB 0.239 32.045 31.700 0.177 0.000 0.771 139 S N -1.285 114.478 115.700 0.105 0.000 2.470 139 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 139 S C 1.244 175.800 174.600 -0.074 0.000 1.006 139 S CA -0.103 58.119 58.200 0.036 0.000 0.934 139 S CB -1.042 62.181 63.200 0.038 0.000 0.778 139 S HN 0.165 nan 8.310 nan 0.000 0.517 140 S N 1.860 117.469 115.700 -0.152 0.000 2.715 140 S HA -0.036 4.434 4.470 -0.000 0.000 0.318 140 S C 0.679 175.001 174.600 -0.463 0.000 1.242 140 S CA -0.151 57.860 58.200 -0.315 0.000 1.044 140 S CB 0.154 63.141 63.200 -0.356 0.000 0.760 140 S HN 0.479 nan 8.310 nan 0.000 0.501 141 R N 2.985 123.337 120.500 -0.248 0.000 2.568 141 R HA 0.216 4.556 4.340 -0.000 0.000 0.288 141 R C 0.552 176.742 176.300 -0.182 0.000 1.077 141 R CA -0.001 55.983 56.100 -0.192 0.000 1.102 141 R CB 0.181 30.431 30.300 -0.083 0.000 1.278 141 R HN 0.482 nan 8.270 nan 0.000 0.560 142 R N -0.636 119.725 120.500 -0.232 0.000 2.596 142 R HA 0.140 4.480 4.340 -0.000 0.000 0.369 142 R C -0.458 175.855 176.300 0.022 0.000 1.042 142 R CA -0.201 55.845 56.100 -0.090 0.000 1.120 142 R CB 0.319 30.602 30.300 -0.028 0.000 1.353 142 R HN 0.126 nan 8.270 nan 0.000 0.564 143 H N 1.064 120.134 119.070 0.000 0.000 3.563 143 H HA 0.182 4.737 4.556 -0.000 0.000 0.219 143 H C 0.014 175.412 175.328 0.116 0.000 1.771 143 H CA 0.033 56.131 56.048 0.084 0.000 1.458 143 H CB -0.723 29.097 29.762 0.097 0.000 1.796 143 H HN 0.142 nan 8.280 nan 0.000 0.652 144 I N 0.532 121.221 120.570 0.198 0.000 2.693 144 I HA 0.270 4.440 4.170 -0.000 0.000 0.303 144 I C 0.199 176.418 176.117 0.171 0.000 1.025 144 I CA -0.676 60.700 61.300 0.126 0.000 1.086 144 I CB 2.245 40.264 38.000 0.033 0.000 1.268 144 I HN 0.064 nan 8.210 nan 0.000 0.440 145 T N 4.963 119.619 114.554 0.169 0.000 2.840 145 T HA 0.507 4.857 4.350 -0.000 0.000 0.287 145 T C -0.681 174.080 174.700 0.102 0.000 0.991 145 T CA -0.401 61.809 62.100 0.184 0.000 0.964 145 T CB 1.353 70.451 68.868 0.384 0.000 0.954 145 T HN 0.299 nan 8.240 nan 0.000 0.438 146 M N 3.913 123.554 119.600 0.069 0.000 2.181 146 M HA 0.518 4.998 4.480 -0.000 0.000 0.323 146 M C -0.222 176.133 176.300 0.092 0.000 1.004 146 M CA -0.994 54.366 55.300 0.100 0.000 0.941 146 M CB 0.880 33.545 32.600 0.108 0.000 1.579 146 M HN 0.594 nan 8.290 nan 0.000 0.427 147 L N 3.050 124.371 121.223 0.162 0.000 2.408 147 L HA 0.159 4.499 4.340 -0.000 0.000 0.215 147 L C 0.501 177.459 176.870 0.147 0.000 1.081 147 L CA 0.137 55.036 54.840 0.098 0.000 0.840 147 L CB 0.066 42.162 42.059 0.062 0.000 1.002 147 L HN 0.682 nan 8.230 nan 0.000 0.468 148 W N 2.873 124.225 121.300 0.086 0.000 1.438 148 W HA 0.081 4.741 4.660 -0.000 0.000 0.455 148 W C 0.172 176.687 176.519 -0.008 0.000 0.656 148 W CA -0.508 56.831 57.345 -0.010 0.000 2.049 148 W CB -0.191 29.189 29.460 -0.132 0.000 1.683 148 W HN 0.085 nan 8.180 nan 0.000 0.228 149 N N 4.284 122.969 118.700 -0.024 0.000 2.405 149 N HA 0.039 4.779 4.740 -0.000 0.000 0.260 149 N C -0.955 174.482 175.510 -0.121 0.000 1.152 149 N CA -1.359 51.676 53.050 -0.025 0.000 0.948 149 N CB 1.181 39.659 38.487 -0.014 0.000 1.111 149 N HN 0.066 nan 8.380 nan 0.000 0.485 150 P HA -0.183 nan 4.420 nan 0.000 0.215 150 P C 0.370 177.629 177.300 -0.069 0.000 1.157 150 P CA 1.294 64.358 63.100 -0.061 0.000 0.874 150 P CB 0.328 32.049 31.700 0.034 0.000 0.790 151 D N 0.092 120.474 120.400 -0.030 0.000 2.182 151 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 151 D C 1.380 177.668 176.300 -0.020 0.000 0.986 151 D CA 1.198 55.189 54.000 -0.016 0.000 0.847 151 D CB -0.047 40.758 40.800 0.008 0.000 0.942 151 D HN 0.433 nan 8.370 nan 0.000 0.467 152 E N -0.383 119.802 120.200 -0.025 0.000 2.548 152 E HA 0.144 4.494 4.350 -0.000 0.000 0.206 152 E C 1.904 178.445 176.600 -0.098 0.000 1.005 152 E CA -0.281 56.111 56.400 -0.012 0.000 0.951 152 E CB 0.564 30.339 29.700 0.125 0.000 1.035 152 E HN 0.157 nan 8.360 nan 0.000 0.470 153 L N 1.174 122.287 121.223 -0.183 0.000 2.051 153 L HA -0.286 4.054 4.340 -0.000 0.000 0.214 153 L C 1.797 178.541 176.870 -0.210 0.000 1.076 153 L CA 1.346 56.007 54.840 -0.298 0.000 0.758 153 L CB -0.267 41.558 42.059 -0.390 0.000 0.890 153 L HN 0.210 nan 8.230 nan 0.000 0.433 154 D N -0.089 120.221 120.400 -0.149 0.000 2.149 154 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 154 D C 1.873 178.099 176.300 -0.123 0.000 0.972 154 D CA 1.329 55.259 54.000 -0.117 0.000 0.835 154 D CB 0.061 40.806 40.800 -0.091 0.000 0.966 154 D HN 0.304 nan 8.370 nan 0.000 0.476 155 A N 0.248 122.974 122.820 -0.156 0.000 2.236 155 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 155 A C 0.672 178.131 177.584 -0.209 0.000 1.287 155 A CA 0.181 52.069 52.037 -0.247 0.000 0.909 155 A CB -0.644 18.099 19.000 -0.428 0.000 0.839 155 A HN 0.123 nan 8.150 nan 0.000 0.486 156 M N -1.127 118.408 119.600 -0.109 0.000 2.294 156 M HA 0.433 4.913 4.480 -0.000 0.000 0.335 156 M C 1.230 177.542 176.300 0.019 0.000 1.079 156 M CA -0.309 54.971 55.300 -0.033 0.000 0.982 156 M CB 2.018 34.591 32.600 -0.045 0.000 1.651 156 M HN 0.203 nan 8.290 nan 0.000 0.437 157 A N 4.240 127.114 122.820 0.090 0.000 2.076 157 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 157 A C 0.574 178.281 177.584 0.204 0.000 1.160 157 A CA 1.250 53.385 52.037 0.163 0.000 0.653 157 A CB -0.425 18.725 19.000 0.250 0.000 0.801 157 A HN 0.817 nan 8.150 nan 0.000 0.455 158 L N -5.069 116.242 121.223 0.147 0.000 2.789 158 L HA 0.536 4.876 4.340 -0.000 0.000 0.258 158 L C -0.732 176.180 176.870 0.069 0.000 0.966 158 L CA -0.631 54.285 54.840 0.126 0.000 0.916 158 L CB 1.336 43.474 42.059 0.133 0.000 1.475 158 L HN 0.017 nan 8.230 nan 0.000 0.418 159 T N -0.641 113.937 114.554 0.039 0.000 2.889 159 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 159 T C -2.496 172.276 174.700 0.119 0.000 0.995 159 T CA -1.505 60.586 62.100 -0.016 0.000 1.092 159 T CB 0.693 69.528 68.868 -0.055 0.000 0.954 159 T HN 0.582 nan 8.240 nan 0.000 0.506 160 P HA 0.336 nan 4.420 nan 0.000 0.275 160 P C 0.257 177.728 177.300 0.286 0.000 1.227 160 P CA -0.706 62.441 63.100 0.078 0.000 0.781 160 P CB 0.488 31.988 31.700 -0.332 0.000 0.906 161 C N 1.652 121.157 119.300 0.342 0.000 2.587 161 C HA 0.003 4.463 4.460 -0.000 0.000 0.282 161 C C 0.986 176.168 174.990 0.321 0.000 1.277 161 C CA 0.360 59.562 59.018 0.307 0.000 1.702 161 C CB -0.352 27.571 27.740 0.304 0.000 2.113 161 C HN 0.338 nan 8.230 nan 0.000 0.490 162 V N 2.065 122.177 119.914 0.330 0.000 2.368 162 V HA 0.154 4.274 4.120 -0.000 0.000 0.266 162 V C 0.219 176.440 176.094 0.211 0.000 1.045 162 V CA 0.025 62.435 62.300 0.184 0.000 0.899 162 V CB -0.268 31.654 31.823 0.165 0.000 1.006 162 V HN 0.627 nan 8.190 nan 0.000 0.470 163 Y N 2.642 122.955 120.300 0.022 0.000 2.426 163 Y HA 0.527 5.077 4.550 -0.000 0.000 0.249 163 Y C 0.456 176.384 175.900 0.047 0.000 1.103 163 Y CA -0.703 57.429 58.100 0.053 0.000 1.256 163 Y CB 0.293 38.825 38.460 0.121 0.000 1.208 163 Y HN 0.619 nan 8.280 nan 0.000 0.519 164 E N 0.488 120.292 120.200 -0.659 0.000 2.383 164 E HA 0.689 5.039 4.350 -0.000 0.000 0.275 164 E C -1.389 175.029 176.600 -0.304 0.000 0.918 164 E CA -1.060 55.084 56.400 -0.426 0.000 0.764 164 E CB 2.299 31.648 29.700 -0.585 0.000 1.252 164 E HN 0.107 nan 8.360 nan 0.000 0.449 165 T N -0.433 114.038 114.554 -0.138 0.000 2.952 165 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 165 T C -0.853 173.703 174.700 -0.240 0.000 1.064 165 T CA -0.900 61.072 62.100 -0.212 0.000 1.008 165 T CB 1.688 70.491 68.868 -0.108 0.000 1.078 165 T HN 0.582 nan 8.240 nan 0.000 0.459 166 Q N 1.339 120.904 119.800 -0.391 0.000 2.353 166 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 166 Q C -1.924 173.760 176.000 -0.527 0.000 1.045 166 Q CA -0.863 54.730 55.803 -0.351 0.000 0.811 166 Q CB 1.739 30.299 28.738 -0.296 0.000 1.305 166 Q HN 0.775 nan 8.270 nan 0.000 0.447 167 W N 3.114 124.303 121.300 -0.185 0.000 2.532 167 W HA 0.454 5.114 4.660 -0.000 0.000 0.321 167 W C -1.280 175.163 176.519 -0.127 0.000 1.037 167 W CA -0.455 56.856 57.345 -0.057 0.000 1.220 167 W CB 1.036 30.455 29.460 -0.068 0.000 1.361 167 W HN 0.484 nan 8.180 nan 0.000 0.468 168 Y N 2.351 122.834 120.300 0.304 0.000 2.338 168 Y HA 0.528 5.077 4.550 -0.000 0.000 0.328 168 Y C -0.150 175.867 175.900 0.196 0.000 0.965 168 Y CA -1.430 56.787 58.100 0.194 0.000 1.208 168 Y CB 1.043 39.534 38.460 0.052 0.000 1.132 168 Y HN 0.020 nan 8.280 nan 0.000 0.469 169 V N 4.636 124.707 119.914 0.263 0.000 2.370 169 V HA 0.520 4.640 4.120 -0.000 0.000 0.279 169 V C -0.359 175.822 176.094 0.146 0.000 1.029 169 V CA -1.063 61.324 62.300 0.145 0.000 0.870 169 V CB 1.224 33.021 31.823 -0.043 0.000 0.984 169 V HN 0.662 nan 8.190 nan 0.000 0.451 170 K N 3.037 123.542 120.400 0.175 0.000 2.553 170 K HA 0.502 4.822 4.320 -0.000 0.000 0.250 170 K C -0.746 175.986 176.600 0.219 0.000 0.953 170 K CA -1.013 55.334 56.287 0.101 0.000 0.800 170 K CB 1.424 33.861 32.500 -0.104 0.000 1.243 170 K HN 0.705 nan 8.250 nan 0.000 0.435 171 H N 0.472 119.623 119.070 0.136 0.000 2.770 171 H HA -0.165 4.391 4.556 -0.000 0.000 0.309 171 H C 0.891 176.318 175.328 0.165 0.000 1.206 171 H CA 1.474 57.599 56.048 0.128 0.000 1.147 171 H CB -1.663 28.163 29.762 0.107 0.000 1.422 171 H HN 1.160 nan 8.280 nan 0.000 0.420 172 G N -0.984 108.019 108.800 0.339 0.000 2.168 172 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 172 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 172 G C 0.419 175.595 174.900 0.460 0.000 0.997 172 G CA 0.941 46.280 45.100 0.398 0.000 0.708 172 G HN 0.589 nan 8.290 nan 0.000 0.520 173 K N -1.024 119.580 120.400 0.339 0.000 2.166 173 K HA 0.812 5.132 4.320 -0.000 0.000 0.245 173 K C -0.427 176.237 176.600 0.108 0.000 0.967 173 K CA -0.939 55.476 56.287 0.214 0.000 0.863 173 K CB 1.320 33.938 32.500 0.196 0.000 1.107 173 K HN 0.117 nan 8.250 nan 0.000 0.436 174 L N 3.181 124.392 121.223 -0.019 0.000 2.305 174 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 174 L C -1.189 175.657 176.870 -0.040 0.000 1.013 174 L CA -0.002 54.827 54.840 -0.018 0.000 0.819 174 L CB 0.789 42.832 42.059 -0.026 0.000 1.227 174 L HN 0.670 nan 8.230 nan 0.000 0.417 175 H N 4.934 124.123 119.070 0.198 0.000 2.569 175 H HA 0.611 5.167 4.556 -0.000 0.000 0.357 175 H C -1.300 174.183 175.328 0.259 0.000 1.153 175 H CA -0.843 55.329 56.048 0.207 0.000 1.193 175 H CB 2.775 32.630 29.762 0.155 0.000 1.602 175 H HN 0.467 nan 8.280 nan 0.000 0.523 176 L N 1.472 122.839 121.223 0.241 0.000 2.422 176 L HA 0.376 4.716 4.340 -0.000 0.000 0.264 176 L C -0.903 175.982 176.870 0.023 0.000 0.984 176 L CA -0.381 54.440 54.840 -0.031 0.000 0.819 176 L CB 2.384 44.308 42.059 -0.225 0.000 1.330 176 L HN 0.703 nan 8.230 nan 0.000 0.410 177 E N 3.295 123.436 120.200 -0.099 0.000 2.260 177 E HA 0.669 5.019 4.350 -0.000 0.000 0.266 177 E C -1.917 174.546 176.600 -0.227 0.000 0.887 177 E CA -0.660 55.680 56.400 -0.100 0.000 0.777 177 E CB 1.950 31.662 29.700 0.020 0.000 1.205 177 E HN 0.510 nan 8.360 nan 0.000 0.414 178 V N 3.839 123.591 119.914 -0.271 0.000 2.604 178 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 178 V C -0.298 175.442 176.094 -0.590 0.000 1.043 178 V CA -0.933 61.130 62.300 -0.395 0.000 0.888 178 V CB 1.774 33.401 31.823 -0.328 0.000 0.995 178 V HN 0.619 nan 8.190 nan 0.000 0.429 179 R N 2.539 122.678 120.500 -0.602 0.000 2.513 179 R HA 0.787 5.127 4.340 -0.000 0.000 0.301 179 R C -0.763 175.234 176.300 -0.505 0.000 0.968 179 R CA -0.403 55.344 56.100 -0.588 0.000 0.872 179 R CB 1.800 31.847 30.300 -0.422 0.000 1.177 179 R HN 0.937 nan 8.270 nan 0.000 0.444 180 A N 4.583 127.165 122.820 -0.396 0.000 2.271 180 A HA 0.257 4.577 4.320 -0.000 0.000 0.317 180 A C 1.027 178.628 177.584 0.028 0.000 1.245 180 A CA -0.844 51.139 52.037 -0.090 0.000 0.857 180 A CB 0.755 19.718 19.000 -0.063 0.000 1.175 180 A HN 1.074 nan 8.150 nan 0.000 0.512 181 R N 1.763 122.355 120.500 0.154 0.000 2.103 181 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 181 R C 0.381 176.702 176.300 0.034 0.000 1.142 181 R CA 1.882 57.992 56.100 0.017 0.000 0.960 181 R CB -0.492 29.704 30.300 -0.173 0.000 0.858 181 R HN 0.733 nan 8.270 nan 0.000 0.439 182 S N -0.909 114.852 115.700 0.101 0.000 2.550 182 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 182 S C -1.405 173.287 174.600 0.154 0.000 1.145 182 S CA -1.164 57.135 58.200 0.166 0.000 0.852 182 S CB 2.099 65.471 63.200 0.286 0.000 1.119 182 S HN 0.280 nan 8.310 nan 0.000 0.465 183 N N 0.758 119.471 118.700 0.021 0.000 2.493 183 N HA 0.276 5.016 4.740 -0.000 0.000 0.279 183 N C -2.446 172.953 175.510 -0.184 0.000 1.082 183 N CA -0.165 52.904 53.050 0.032 0.000 0.963 183 N CB 1.991 40.570 38.487 0.153 0.000 1.627 183 N HN 0.781 nan 8.380 nan 0.000 0.499 184 D N 4.248 124.650 120.400 0.004 0.000 2.346 184 D HA 0.035 4.675 4.640 -0.000 0.000 0.260 184 D C 1.277 177.632 176.300 0.092 0.000 1.252 184 D CA -0.019 54.017 54.000 0.060 0.000 0.895 184 D CB 0.692 41.647 40.800 0.259 0.000 1.097 184 D HN 0.467 nan 8.370 nan 0.000 0.489 185 M N 3.480 123.098 119.600 0.030 0.000 2.080 185 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 185 M C 2.025 178.432 176.300 0.178 0.000 1.068 185 M CA 1.228 56.568 55.300 0.066 0.000 1.109 185 M CB -1.486 31.054 32.600 -0.101 0.000 1.342 185 M HN 0.545 nan 8.290 nan 0.000 0.405 186 A N 0.970 123.838 122.820 0.079 0.000 1.834 186 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 186 A C 2.234 179.786 177.584 -0.052 0.000 1.203 186 A CA 1.663 53.635 52.037 -0.108 0.000 0.621 186 A CB -1.016 17.732 19.000 -0.419 0.000 0.841 186 A HN 0.446 nan 8.150 nan 0.000 0.446 187 L N -1.395 119.830 121.223 0.003 0.000 1.984 187 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 187 L C 2.902 179.861 176.870 0.148 0.000 1.111 187 L CA 1.008 55.889 54.840 0.068 0.000 0.770 187 L CB -1.494 40.609 42.059 0.074 0.000 0.900 187 L HN 0.448 nan 8.230 nan 0.000 0.441 188 G N -0.189 108.710 108.800 0.164 0.000 2.475 188 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 188 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 188 G C 1.320 176.416 174.900 0.326 0.000 1.125 188 G CA 1.415 46.650 45.100 0.224 0.000 0.755 188 G HN 0.457 nan 8.290 nan 0.000 0.565 189 N N 1.244 120.137 118.700 0.321 0.000 2.007 189 N HA -0.079 4.661 4.740 -0.000 0.000 0.197 189 N C -0.113 175.617 175.510 0.368 0.000 1.050 189 N CA 1.872 55.148 53.050 0.376 0.000 0.856 189 N CB -0.620 38.119 38.487 0.420 0.000 1.050 189 N HN 0.178 nan 8.380 nan 0.000 0.423 190 P HA -0.132 nan 4.420 nan 0.000 0.215 190 P C 1.164 178.601 177.300 0.227 0.000 1.163 190 P CA 1.095 64.377 63.100 0.303 0.000 0.894 190 P CB -0.216 31.636 31.700 0.254 0.000 0.791 191 F N 0.029 120.073 119.950 0.157 0.000 2.192 191 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 191 F C 1.858 177.802 175.800 0.240 0.000 1.079 191 F CA 1.581 59.694 58.000 0.187 0.000 1.303 191 F CB -0.549 38.560 39.000 0.182 0.000 1.024 191 F HN -0.122 nan 8.300 nan 0.000 0.494 192 N N 0.084 119.058 118.700 0.458 0.000 2.132 192 N HA -0.110 4.629 4.740 -0.000 0.000 0.187 192 N C 2.071 177.722 175.510 0.235 0.000 1.038 192 N CA 1.677 54.990 53.050 0.438 0.000 0.846 192 N CB -0.648 38.150 38.487 0.518 0.000 1.012 192 N HN 0.192 nan 8.380 nan 0.000 0.429 193 V N 1.962 121.798 119.914 -0.130 0.000 2.219 193 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 193 V C 2.166 178.198 176.094 -0.103 0.000 1.053 193 V CA 1.836 63.838 62.300 -0.497 0.000 1.009 193 V CB -0.852 30.566 31.823 -0.675 0.000 0.636 193 V HN 0.198 nan 8.190 nan 0.000 0.445 194 F N 0.794 120.560 119.950 -0.306 0.000 2.087 194 F HA -0.326 4.201 4.527 -0.000 0.000 0.299 194 F C 2.663 178.324 175.800 -0.232 0.000 1.100 194 F CA 2.506 60.321 58.000 -0.308 0.000 1.226 194 F CB -0.483 38.322 39.000 -0.325 0.000 0.983 194 F HN 0.206 nan 8.300 nan 0.000 0.479 195 Q N -1.226 118.469 119.800 -0.175 0.000 2.234 195 Q HA -0.261 4.078 4.340 -0.000 0.000 0.206 195 Q C 1.613 177.375 176.000 -0.395 0.000 0.980 195 Q CA 1.960 57.572 55.803 -0.318 0.000 0.869 195 Q CB -0.390 28.239 28.738 -0.181 0.000 0.912 195 Q HN 0.647 nan 8.270 nan 0.000 0.436 196 Y N -0.473 119.721 120.300 -0.177 0.000 2.510 196 Y HA 0.077 4.626 4.550 -0.000 0.000 0.273 196 Y C 1.949 177.636 175.900 -0.356 0.000 1.119 196 Y CA 0.535 58.558 58.100 -0.128 0.000 1.286 196 Y CB 0.132 38.691 38.460 0.165 0.000 1.061 196 Y HN 0.267 nan 8.280 nan 0.000 0.542 197 N N 0.172 118.586 118.700 -0.477 0.000 2.354 197 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 197 N C 1.514 176.658 175.510 -0.611 0.000 1.021 197 N CA 0.970 53.510 53.050 -0.850 0.000 0.887 197 N CB 0.179 38.181 38.487 -0.807 0.000 0.974 197 N HN 0.176 nan 8.380 nan 0.000 0.437 198 V N 1.454 120.985 119.914 -0.639 0.000 2.379 198 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 198 V C 2.472 178.314 176.094 -0.419 0.000 1.044 198 V CA 0.873 62.836 62.300 -0.561 0.000 1.036 198 V CB -0.544 30.861 31.823 -0.697 0.000 0.664 198 V HN 0.244 nan 8.190 nan 0.000 0.453 199 L N -0.026 120.934 121.223 -0.437 0.000 2.131 199 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 199 L C 2.440 179.191 176.870 -0.199 0.000 1.092 199 L CA 1.983 56.601 54.840 -0.371 0.000 0.759 199 L CB -0.621 41.097 42.059 -0.568 0.000 0.903 199 L HN 0.394 nan 8.230 nan 0.000 0.435 200 Q N -0.452 119.247 119.800 -0.167 0.000 1.993 200 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 200 Q C 2.263 178.214 176.000 -0.082 0.000 0.984 200 Q CA 1.867 57.653 55.803 -0.028 0.000 0.837 200 Q CB -0.127 28.518 28.738 -0.154 0.000 0.902 200 Q HN 0.471 nan 8.270 nan 0.000 0.423 201 R N -0.369 120.037 120.500 -0.155 0.000 2.249 201 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 201 R C 2.202 178.448 176.300 -0.089 0.000 1.121 201 R CA 1.229 57.259 56.100 -0.117 0.000 0.997 201 R CB -0.172 30.042 30.300 -0.143 0.000 0.867 201 R HN 0.404 nan 8.270 nan 0.000 0.465 202 M N -0.068 119.450 119.600 -0.138 0.000 2.134 202 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 202 M C 1.887 178.175 176.300 -0.020 0.000 1.076 202 M CA 1.290 56.487 55.300 -0.172 0.000 1.143 202 M CB 0.125 32.562 32.600 -0.270 0.000 1.346 202 M HN 0.042 nan 8.290 nan 0.000 0.421 203 I N 0.437 120.937 120.570 -0.117 0.000 2.286 203 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 203 I C 2.621 178.671 176.117 -0.112 0.000 1.115 203 I CA 1.454 62.617 61.300 -0.228 0.000 1.392 203 I CB -1.696 35.972 38.000 -0.553 0.000 1.065 203 I HN 0.254 nan 8.210 nan 0.000 0.418 204 A N 0.241 123.024 122.820 -0.061 0.000 1.902 204 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 204 A C 2.371 179.990 177.584 0.058 0.000 1.181 204 A CA 1.809 53.860 52.037 0.025 0.000 0.623 204 A CB -0.706 18.310 19.000 0.026 0.000 0.818 204 A HN 0.532 nan 8.150 nan 0.000 0.443 205 Q N 0.141 119.972 119.800 0.051 0.000 2.046 205 Q HA -0.116 4.223 4.340 -0.000 0.000 0.200 205 Q C 1.713 177.757 176.000 0.072 0.000 0.975 205 Q CA 2.186 58.027 55.803 0.063 0.000 0.836 205 Q CB -0.288 28.510 28.738 0.101 0.000 0.896 205 Q HN 0.695 nan 8.270 nan 0.000 0.428 206 V N -0.992 118.997 119.914 0.125 0.000 3.623 206 V HA 0.056 4.176 4.120 -0.000 0.000 0.274 206 V C 1.158 177.273 176.094 0.036 0.000 1.244 206 V CA 1.283 63.647 62.300 0.107 0.000 1.182 206 V CB -0.577 31.382 31.823 0.226 0.000 0.925 206 V HN 0.532 nan 8.190 nan 0.000 0.462 207 T N -5.082 109.495 114.554 0.037 0.000 2.980 207 T HA 0.502 4.852 4.350 -0.000 0.000 0.252 207 T C 1.653 176.334 174.700 -0.032 0.000 0.962 207 T CA 0.924 63.055 62.100 0.052 0.000 0.932 207 T CB 0.737 69.703 68.868 0.163 0.000 1.188 207 T HN 1.428 nan 8.240 nan 0.000 0.500 208 G N 0.674 109.459 108.800 -0.026 0.000 2.195 208 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.224 208 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.224 208 G C -0.157 174.643 174.900 -0.167 0.000 0.990 208 G CA -0.149 44.864 45.100 -0.144 0.000 0.639 208 G HN 0.603 nan 8.290 nan 0.000 0.514 209 Y N 1.366 121.652 120.300 -0.025 0.000 2.326 209 Y HA 0.604 5.154 4.550 -0.000 0.000 0.324 209 Y C 1.115 177.008 175.900 -0.011 0.000 1.291 209 Y CA -0.689 57.407 58.100 -0.007 0.000 1.348 209 Y CB 0.497 38.962 38.460 0.009 0.000 1.294 209 Y HN 0.135 nan 8.280 nan 0.000 0.525 210 E N 0.753 121.059 120.200 0.177 0.000 2.349 210 E HA 0.190 4.540 4.350 -0.000 0.000 0.265 210 E C -1.114 175.515 176.600 0.048 0.000 1.064 210 E CA -0.909 55.541 56.400 0.083 0.000 0.886 210 E CB 0.943 30.683 29.700 0.068 0.000 1.036 210 E HN 0.278 nan 8.360 nan 0.000 0.413 211 L N 2.292 123.515 121.223 0.001 0.000 2.462 211 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 211 L C 1.011 177.809 176.870 -0.120 0.000 1.166 211 L CA 0.850 55.661 54.840 -0.047 0.000 0.880 211 L CB 0.367 42.400 42.059 -0.043 0.000 1.142 211 L HN 0.680 nan 8.230 nan 0.000 0.473 212 G N 3.088 111.716 108.800 -0.287 0.000 3.311 212 G HA2 0.162 4.122 3.960 -0.000 0.000 0.169 212 G HA3 0.162 4.122 3.960 -0.000 0.000 0.169 212 G C -0.308 174.402 174.900 -0.316 0.000 1.852 212 G CA -0.179 44.496 45.100 -0.709 0.000 1.010 212 G HN 0.534 nan 8.290 nan 0.000 0.530 213 E N -1.626 118.453 120.200 -0.203 0.000 2.221 213 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 213 E C -1.892 174.846 176.600 0.230 0.000 0.933 213 E CA -0.801 55.690 56.400 0.151 0.000 0.809 213 E CB 1.782 31.646 29.700 0.274 0.000 1.190 213 E HN 0.245 nan 8.360 nan 0.000 0.406 214 Y N 3.858 124.215 120.300 0.094 0.000 2.338 214 Y HA 0.442 4.992 4.550 -0.000 0.000 0.328 214 Y C -1.426 174.547 175.900 0.122 0.000 0.965 214 Y CA -1.062 57.106 58.100 0.115 0.000 1.208 214 Y CB 0.521 39.082 38.460 0.169 0.000 1.132 214 Y HN 0.385 nan 8.280 nan 0.000 0.469 215 I N 7.246 127.737 120.570 -0.133 0.000 2.389 215 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 215 I C -1.266 174.705 176.117 -0.244 0.000 0.999 215 I CA -0.634 60.552 61.300 -0.191 0.000 1.129 215 I CB 1.420 39.345 38.000 -0.125 0.000 1.288 215 I HN 0.463 nan 8.210 nan 0.000 0.444 216 F N 6.733 126.455 119.950 -0.380 0.000 2.402 216 F HA 0.501 5.028 4.527 -0.000 0.000 0.355 216 F C -0.282 175.421 175.800 -0.163 0.000 1.123 216 F CA -0.516 57.307 58.000 -0.296 0.000 1.021 216 F CB 0.759 39.610 39.000 -0.248 0.000 1.160 216 F HN 0.414 nan 8.300 nan 0.000 0.451 217 N N 6.762 125.154 118.700 -0.513 0.000 2.443 217 N HA 0.562 5.302 4.740 -0.000 0.000 0.295 217 N C -1.228 174.033 175.510 -0.415 0.000 1.076 217 N CA -0.357 52.483 53.050 -0.351 0.000 0.919 217 N CB 2.415 40.737 38.487 -0.275 0.000 1.176 217 N HN 0.425 nan 8.380 nan 0.000 0.487 218 I N -0.188 120.265 120.570 -0.195 0.000 2.533 218 I HA 0.336 4.505 4.170 -0.000 0.000 0.290 218 I C 1.377 177.454 176.117 -0.067 0.000 1.056 218 I CA -0.621 60.607 61.300 -0.120 0.000 1.057 218 I CB 2.174 40.167 38.000 -0.011 0.000 1.240 218 I HN 0.615 nan 8.210 nan 0.000 0.423 219 G N 2.787 111.560 108.800 -0.045 0.000 2.456 219 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 219 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 219 G C 0.239 175.139 174.900 0.000 0.000 1.215 219 G CA 0.478 45.559 45.100 -0.031 0.000 0.805 219 G HN 0.572 nan 8.290 nan 0.000 0.537 220 D N 0.162 120.588 120.400 0.044 0.000 2.454 220 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 220 D C -0.704 175.652 176.300 0.094 0.000 1.081 220 D CA -0.576 53.492 54.000 0.115 0.000 0.864 220 D CB 0.591 41.513 40.800 0.204 0.000 1.040 220 D HN -0.020 nan 8.370 nan 0.000 0.517 221 C N 6.525 125.843 119.300 0.030 0.000 2.183 221 C HA 0.233 4.693 4.460 -0.000 0.000 0.409 221 C C 0.563 175.531 174.990 -0.036 0.000 1.022 221 C CA -0.789 58.195 59.018 -0.056 0.000 1.367 221 C CB -1.581 26.138 27.740 -0.035 0.000 1.650 221 C HN 0.507 nan 8.230 nan 0.000 0.499 222 H N -0.290 118.792 119.070 0.021 0.000 2.559 222 H HA 0.855 5.411 4.556 -0.000 0.000 0.343 222 H C -1.102 174.245 175.328 0.031 0.000 1.209 222 H CA -0.987 55.060 56.048 -0.002 0.000 1.287 222 H CB 1.329 31.063 29.762 -0.045 0.000 1.650 222 H HN 0.211 nan 8.280 nan 0.000 0.567 223 V N 1.585 121.590 119.914 0.152 0.000 2.817 223 V HA 0.070 4.190 4.120 -0.000 0.000 0.303 223 V C -1.238 174.957 176.094 0.168 0.000 1.151 223 V CA -0.915 61.502 62.300 0.196 0.000 0.929 223 V CB 1.599 33.504 31.823 0.136 0.000 1.030 223 V HN 0.632 nan 8.190 nan 0.000 0.427 224 Y N 2.463 122.846 120.300 0.137 0.000 2.610 224 Y HA 0.100 4.650 4.550 -0.000 0.000 0.332 224 Y C 2.153 178.118 175.900 0.109 0.000 1.201 224 Y CA 0.694 58.822 58.100 0.047 0.000 1.465 224 Y CB 0.581 38.940 38.460 -0.169 0.000 1.283 224 Y HN 0.883 nan 8.280 nan 0.000 0.563 225 T N -0.357 114.350 114.554 0.256 0.000 2.778 225 T HA -0.287 4.063 4.350 -0.000 0.000 0.269 225 T C 1.912 176.759 174.700 0.246 0.000 1.050 225 T CA 1.708 63.947 62.100 0.231 0.000 1.137 225 T CB -0.129 68.870 68.868 0.219 0.000 0.860 225 T HN 0.585 nan 8.240 nan 0.000 0.468 226 R N 0.666 121.348 120.500 0.303 0.000 2.075 226 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 226 R C 2.304 178.779 176.300 0.292 0.000 1.126 226 R CA 1.362 57.578 56.100 0.194 0.000 0.963 226 R CB -0.629 29.664 30.300 -0.011 0.000 0.858 226 R HN 0.701 nan 8.270 nan 0.000 0.435 227 H N -0.422 118.869 119.070 0.368 0.000 2.518 227 H HA -0.087 4.468 4.556 -0.000 0.000 0.289 227 H C 1.600 177.107 175.328 0.298 0.000 1.051 227 H CA 0.474 56.756 56.048 0.391 0.000 1.280 227 H CB 0.125 30.068 29.762 0.302 0.000 1.380 227 H HN 0.153 nan 8.280 nan 0.000 0.566 228 I N 1.535 122.302 120.570 0.329 0.000 2.118 228 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 228 I C 1.870 178.109 176.117 0.203 0.000 1.070 228 I CA 1.540 62.974 61.300 0.223 0.000 1.327 228 I CB -0.829 37.269 38.000 0.162 0.000 1.034 228 I HN 0.424 nan 8.210 nan 0.000 0.405 229 D N 0.522 121.035 120.400 0.188 0.000 2.087 229 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 229 D C 1.766 178.166 176.300 0.167 0.000 0.993 229 D CA 1.423 55.510 54.000 0.145 0.000 0.828 229 D CB -0.337 40.527 40.800 0.107 0.000 0.968 229 D HN 0.318 nan 8.370 nan 0.000 0.448 230 N N 0.730 119.566 118.700 0.226 0.000 2.166 230 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 230 N C 2.126 177.830 175.510 0.324 0.000 1.019 230 N CA 0.304 53.492 53.050 0.230 0.000 0.856 230 N CB -0.458 38.126 38.487 0.161 0.000 0.993 230 N HN 0.204 nan 8.380 nan 0.000 0.426 231 L N 0.876 122.332 121.223 0.388 0.000 2.042 231 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 231 L C 2.029 179.022 176.870 0.204 0.000 1.076 231 L CA 1.303 56.319 54.840 0.294 0.000 0.749 231 L CB -0.317 41.864 42.059 0.204 0.000 0.893 231 L HN 0.160 nan 8.230 nan 0.000 0.432 232 K N -0.081 120.417 120.400 0.163 0.000 2.281 232 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 232 K C 1.897 178.563 176.600 0.109 0.000 1.046 232 K CA 1.186 57.542 56.287 0.117 0.000 0.938 232 K CB -0.134 32.423 32.500 0.096 0.000 0.737 232 K HN 0.367 nan 8.250 nan 0.000 0.458 233 I N 0.097 120.743 120.570 0.125 0.000 2.339 233 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 233 I C 2.648 178.838 176.117 0.121 0.000 1.096 233 I CA 0.692 62.053 61.300 0.103 0.000 1.408 233 I CB -0.254 37.798 38.000 0.086 0.000 1.092 233 I HN 0.158 nan 8.210 nan 0.000 0.423 234 Q N 1.137 121.040 119.800 0.171 0.000 2.112 234 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 234 Q C 2.347 178.437 176.000 0.150 0.000 0.987 234 Q CA 1.981 57.896 55.803 0.186 0.000 0.858 234 Q CB -0.049 28.852 28.738 0.271 0.000 0.905 234 Q HN 0.473 nan 8.270 nan 0.000 0.420 235 M N -0.150 119.536 119.600 0.143 0.000 2.213 235 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 235 M C 1.746 178.096 176.300 0.084 0.000 1.062 235 M CA 1.071 56.440 55.300 0.115 0.000 1.105 235 M CB -0.011 32.650 32.600 0.101 0.000 1.385 235 M HN 0.111 nan 8.290 nan 0.000 0.417 236 E N 0.382 120.628 120.200 0.076 0.000 2.274 236 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 236 E C 0.463 177.090 176.600 0.046 0.000 0.996 236 E CA 0.432 56.864 56.400 0.054 0.000 0.840 236 E CB -0.066 29.663 29.700 0.049 0.000 0.772 236 E HN 0.471 nan 8.360 nan 0.000 0.491 237 R N 1.639 122.177 120.500 0.064 0.000 2.679 237 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 237 R C 0.650 176.969 176.300 0.031 0.000 1.044 237 R CA 0.021 56.158 56.100 0.062 0.000 1.105 237 R CB 0.377 30.739 30.300 0.104 0.000 0.989 237 R HN 0.062 nan 8.270 nan 0.000 0.447 238 E N 2.263 122.447 120.200 -0.027 0.000 2.452 238 E HA -0.150 4.200 4.350 -0.000 0.000 0.261 238 E C -0.700 175.785 176.600 -0.191 0.000 0.987 238 E CA 0.315 56.614 56.400 -0.168 0.000 0.926 238 E CB 0.628 30.124 29.700 -0.341 0.000 0.934 238 E HN 0.355 nan 8.360 nan 0.000 0.452 239 Q N 2.958 122.659 119.800 -0.165 0.000 2.243 239 Q HA 0.268 4.608 4.340 -0.000 0.000 0.252 239 Q C -0.731 175.176 176.000 -0.155 0.000 0.909 239 Q CA -0.520 55.265 55.803 -0.030 0.000 0.922 239 Q CB 0.978 29.737 28.738 0.034 0.000 1.215 239 Q HN 0.453 nan 8.270 nan 0.000 0.427 240 F N 0.096 120.092 119.950 0.077 0.000 2.537 240 F HA 0.336 4.863 4.527 -0.000 0.000 0.232 240 F C 0.557 176.401 175.800 0.074 0.000 1.007 240 F CA -0.620 57.423 58.000 0.073 0.000 1.042 240 F CB 0.574 39.625 39.000 0.084 0.000 2.119 240 F HN 0.304 nan 8.300 nan 0.000 0.625 241 E N 0.244 120.638 120.200 0.323 0.000 2.212 241 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 241 E C -0.879 175.809 176.600 0.146 0.000 0.902 241 E CA -0.911 55.599 56.400 0.183 0.000 0.779 241 E CB 1.726 31.509 29.700 0.139 0.000 1.172 241 E HN 0.517 nan 8.360 nan 0.000 0.409 242 A N 4.708 127.586 122.820 0.096 0.000 2.548 242 A HA 0.271 4.590 4.320 -0.000 0.000 0.247 242 A C -1.764 175.824 177.584 0.007 0.000 1.067 242 A CA -0.675 51.387 52.037 0.040 0.000 0.757 242 A CB -0.624 18.388 19.000 0.021 0.000 0.996 242 A HN 0.294 nan 8.150 nan 0.000 0.504 243 P HA 0.170 nan 4.420 nan 0.000 0.274 243 P C -0.216 177.035 177.300 -0.082 0.000 1.246 243 P CA -0.457 62.596 63.100 -0.078 0.000 0.795 243 P CB 0.728 32.312 31.700 -0.194 0.000 1.006 244 E N 0.306 120.471 120.200 -0.058 0.000 2.349 244 E HA 0.294 4.644 4.350 -0.000 0.000 0.262 244 E C -1.203 175.361 176.600 -0.060 0.000 1.088 244 E CA -0.653 55.726 56.400 -0.035 0.000 0.899 244 E CB 0.518 30.221 29.700 0.005 0.000 1.044 244 E HN 0.209 nan 8.360 nan 0.000 0.420 245 L N 5.364 126.568 121.223 -0.032 0.000 2.427 245 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 245 L C -1.724 175.182 176.870 0.060 0.000 0.989 245 L CA -0.516 54.308 54.840 -0.026 0.000 0.865 245 L CB 0.743 42.759 42.059 -0.072 0.000 1.209 245 L HN 0.597 nan 8.230 nan 0.000 0.430 246 W N 6.901 128.166 121.300 -0.059 0.000 2.253 246 W HA 0.577 5.237 4.660 -0.000 0.000 0.322 246 W C -0.732 175.779 176.519 -0.012 0.000 1.342 246 W CA -0.078 57.246 57.345 -0.035 0.000 1.218 246 W CB 0.548 29.986 29.460 -0.037 0.000 1.205 246 W HN 0.439 nan 8.180 nan 0.000 0.551 247 I N 6.632 126.702 120.570 -0.835 0.000 2.534 247 I HA 0.024 4.194 4.170 -0.000 0.000 0.288 247 I C -0.209 175.024 176.117 -1.474 0.000 1.077 247 I CA -1.229 59.530 61.300 -0.902 0.000 1.051 247 I CB 1.592 39.372 38.000 -0.366 0.000 1.234 247 I HN 0.392 nan 8.210 nan 0.000 0.425 248 N N 8.526 126.278 118.700 -1.581 0.000 2.365 248 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 248 N C -1.956 173.180 175.510 -0.623 0.000 1.288 248 N CA -0.902 51.473 53.050 -1.124 0.000 0.869 248 N CB 0.961 39.096 38.487 -0.587 0.000 1.071 248 N HN 0.265 nan 8.380 nan 0.000 0.480 249 P HA -0.014 nan 4.420 nan 0.000 0.225 249 P C 0.051 177.225 177.300 -0.210 0.000 1.156 249 P CA 0.924 63.869 63.100 -0.257 0.000 0.787 249 P CB 0.211 31.817 31.700 -0.158 0.000 0.802 250 E N -0.481 119.599 120.200 -0.200 0.000 2.516 250 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 250 E C -0.121 176.343 176.600 -0.227 0.000 1.069 250 E CA 0.150 56.451 56.400 -0.166 0.000 0.876 250 E CB -0.106 29.530 29.700 -0.107 0.000 0.843 250 E HN 0.128 nan 8.360 nan 0.000 0.530 251 V N 1.178 120.880 119.914 -0.353 0.000 2.318 251 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 251 V C 0.553 176.445 176.094 -0.337 0.000 1.030 251 V CA -0.436 61.580 62.300 -0.472 0.000 0.844 251 V CB 1.217 32.438 31.823 -1.003 0.000 1.015 251 V HN 0.047 nan 8.190 nan 0.000 0.460 252 K N 1.860 122.139 120.400 -0.202 0.000 2.358 252 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 252 K C -0.067 176.505 176.600 -0.046 0.000 1.025 252 K CA 0.034 56.260 56.287 -0.102 0.000 1.104 252 K CB 0.519 32.968 32.500 -0.083 0.000 0.855 252 K HN 0.777 nan 8.250 nan 0.000 0.531 253 D N -0.311 120.052 120.400 -0.063 0.000 2.481 253 D HA 0.073 4.712 4.640 -0.000 0.000 0.246 253 D C 0.492 176.896 176.300 0.173 0.000 1.109 253 D CA -0.673 53.341 54.000 0.023 0.000 0.845 253 D CB 0.697 41.483 40.800 -0.024 0.000 1.160 253 D HN -0.114 nan 8.370 nan 0.000 0.534 254 F N 4.123 124.188 119.950 0.191 0.000 2.063 254 F HA -0.322 4.205 4.527 -0.000 0.000 0.297 254 F C 0.980 177.155 175.800 0.625 0.000 1.099 254 F CA 1.822 60.094 58.000 0.452 0.000 1.220 254 F CB -0.288 38.867 39.000 0.258 0.000 0.972 254 F HN 0.543 nan 8.300 nan 0.000 0.487 255 Y N 0.376 120.760 120.300 0.140 0.000 2.569 255 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 255 Y C 2.169 178.073 175.900 0.005 0.000 1.144 255 Y CA 0.849 58.956 58.100 0.012 0.000 1.321 255 Y CB -1.405 37.113 38.460 0.096 0.000 0.982 255 Y HN 0.206 nan 8.280 nan 0.000 0.558 256 D N -0.824 119.664 120.400 0.147 0.000 2.355 256 D HA -0.041 4.599 4.640 -0.000 0.000 0.218 256 D C -0.092 176.173 176.300 -0.058 0.000 1.004 256 D CA 0.214 54.214 54.000 0.001 0.000 0.880 256 D CB -0.326 40.415 40.800 -0.099 0.000 0.911 256 D HN 0.095 nan 8.370 nan 0.000 0.528 257 F N 1.208 121.114 119.950 -0.073 0.000 2.557 257 F HA 0.035 4.562 4.527 -0.000 0.000 0.384 257 F C 1.443 177.271 175.800 0.047 0.000 1.057 257 F CA 0.334 58.302 58.000 -0.055 0.000 1.169 257 F CB 0.574 39.576 39.000 0.002 0.000 1.070 257 F HN -0.352 nan 8.300 nan 0.000 0.554 258 T N 3.828 118.501 114.554 0.199 0.000 2.943 258 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 258 T C 1.205 176.127 174.700 0.370 0.000 1.015 258 T CA -0.731 61.495 62.100 0.209 0.000 1.042 258 T CB 0.847 69.781 68.868 0.109 0.000 1.055 258 T HN 0.544 nan 8.240 nan 0.000 0.500 259 I N 2.389 123.150 120.570 0.318 0.000 2.248 259 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 259 I C 1.716 178.103 176.117 0.451 0.000 1.107 259 I CA 1.978 63.509 61.300 0.385 0.000 1.373 259 I CB -0.327 37.787 38.000 0.190 0.000 1.055 259 I HN 0.686 nan 8.210 nan 0.000 0.418 260 D N 0.773 121.341 120.400 0.281 0.000 2.271 260 D HA -0.181 4.459 4.640 -0.000 0.000 0.207 260 D C 1.281 177.757 176.300 0.294 0.000 0.983 260 D CA 1.228 55.373 54.000 0.242 0.000 0.878 260 D CB -0.395 40.495 40.800 0.149 0.000 0.920 260 D HN 0.501 nan 8.370 nan 0.000 0.479 261 D N -0.662 119.850 120.400 0.187 0.000 2.352 261 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 261 D C -0.180 175.899 176.300 -0.367 0.000 1.055 261 D CA 0.274 54.204 54.000 -0.118 0.000 0.891 261 D CB -0.050 40.460 40.800 -0.483 0.000 0.897 261 D HN 0.187 nan 8.370 nan 0.000 0.529 262 F N 0.108 120.285 119.950 0.379 0.000 2.569 262 F HA 0.437 4.964 4.527 -0.000 0.000 0.312 262 F C 0.243 176.288 175.800 0.409 0.000 1.109 262 F CA -1.039 57.166 58.000 0.343 0.000 0.919 262 F CB 2.301 41.432 39.000 0.219 0.000 1.211 262 F HN -0.506 nan 8.300 nan 0.000 0.446 263 K N 2.602 123.300 120.400 0.497 0.000 2.561 263 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 263 K C -2.176 174.373 176.600 -0.086 0.000 0.942 263 K CA -0.804 55.616 56.287 0.222 0.000 0.818 263 K CB 2.421 35.037 32.500 0.194 0.000 1.306 263 K HN 0.632 nan 8.250 nan 0.000 0.435 264 L N 4.911 125.810 121.223 -0.541 0.000 2.265 264 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 264 L C -0.883 175.836 176.870 -0.252 0.000 1.058 264 L CA -0.293 54.190 54.840 -0.594 0.000 0.809 264 L CB 0.833 42.113 42.059 -1.299 0.000 1.179 264 L HN 0.491 nan 8.230 nan 0.000 0.429 265 I N 5.427 125.910 120.570 -0.144 0.000 2.331 265 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 265 I C 0.295 176.394 176.117 -0.031 0.000 0.998 265 I CA -0.184 61.083 61.300 -0.055 0.000 1.267 265 I CB 0.660 38.645 38.000 -0.025 0.000 1.386 265 I HN 0.555 nan 8.210 nan 0.000 0.476 266 N N 4.651 123.358 118.700 0.012 0.000 2.726 266 N HA -0.261 4.479 4.740 -0.000 0.000 0.253 266 N C -0.775 174.790 175.510 0.092 0.000 1.059 266 N CA 0.291 53.363 53.050 0.037 0.000 0.701 266 N CB -0.687 37.816 38.487 0.026 0.000 0.899 266 N HN 0.499 nan 8.380 nan 0.000 0.548 267 Y N 1.642 121.911 120.300 -0.051 0.000 2.667 267 Y HA 0.199 4.749 4.550 -0.000 0.000 0.340 267 Y C 0.521 176.386 175.900 -0.059 0.000 1.303 267 Y CA -0.524 57.560 58.100 -0.026 0.000 1.769 267 Y CB -0.319 38.160 38.460 0.031 0.000 1.804 267 Y HN -0.013 nan 8.280 nan 0.000 0.451 268 K N 5.164 125.571 120.400 0.012 0.000 2.339 268 K HA 0.158 4.478 4.320 -0.000 0.000 0.286 268 K C 0.049 176.227 176.600 -0.702 0.000 1.050 268 K CA 0.001 56.017 56.287 -0.452 0.000 0.956 268 K CB 0.495 32.754 32.500 -0.401 0.000 0.990 268 K HN 0.650 nan 8.250 nan 0.000 0.475 269 H N -0.211 118.300 119.070 -0.932 0.000 2.959 269 H HA 0.470 5.026 4.556 -0.000 0.000 0.296 269 H C -0.036 174.989 175.328 -0.506 0.000 1.421 269 H CA -1.158 54.473 56.048 -0.696 0.000 1.206 269 H CB 0.589 30.074 29.762 -0.461 0.000 1.891 269 H HN 0.615 nan 8.280 nan 0.000 0.573 270 G N -0.232 108.674 108.800 0.177 0.000 2.588 270 G HA2 0.149 4.109 3.960 -0.000 0.000 0.281 270 G HA3 0.149 4.109 3.960 -0.000 0.000 0.281 270 G C -0.235 174.756 174.900 0.152 0.000 1.236 270 G CA -0.139 45.102 45.100 0.237 0.000 0.969 270 G HN 0.628 nan 8.290 nan 0.000 0.504 271 D N -0.796 119.668 120.400 0.107 0.000 1.889 271 D HA 0.299 4.939 4.640 -0.000 0.000 0.278 271 D C 0.475 176.816 176.300 0.068 0.000 1.077 271 D CA 0.575 54.613 54.000 0.063 0.000 0.968 271 D CB 0.206 41.029 40.800 0.037 0.000 1.201 271 D HN 0.309 nan 8.370 nan 0.000 0.448 272 K N -0.487 119.928 120.400 0.025 0.000 2.328 272 K HA 0.662 4.982 4.320 -0.000 0.000 0.246 272 K C -1.579 174.991 176.600 -0.050 0.000 0.955 272 K CA -0.545 55.738 56.287 -0.006 0.000 0.817 272 K CB 1.091 33.579 32.500 -0.021 0.000 1.208 272 K HN 0.261 nan 8.250 nan 0.000 0.432 273 L N 2.916 124.071 121.223 -0.113 0.000 2.393 273 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 273 L C -1.458 175.119 176.870 -0.488 0.000 1.002 273 L CA -1.438 53.235 54.840 -0.279 0.000 0.818 273 L CB 1.903 43.803 42.059 -0.266 0.000 1.369 273 L HN 0.500 nan 8.230 nan 0.000 0.412 274 L N 1.578 122.404 121.223 -0.662 0.000 2.362 274 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 274 L C -1.480 174.901 176.870 -0.814 0.000 0.998 274 L CA 0.028 54.516 54.840 -0.586 0.000 0.820 274 L CB 1.510 43.415 42.059 -0.258 0.000 1.270 274 L HN 0.204 nan 8.230 nan 0.000 0.415 275 F N 2.540 122.465 119.950 -0.042 0.000 2.577 275 F HA 0.438 4.965 4.527 -0.000 0.000 0.344 275 F C 0.371 176.239 175.800 0.114 0.000 1.145 275 F CA -0.895 57.041 58.000 -0.106 0.000 0.996 275 F CB 1.112 39.782 39.000 -0.550 0.000 1.248 275 F HN 0.442 nan 8.300 nan 0.000 0.447 276 E N 1.507 121.952 120.200 0.408 0.000 2.436 276 E HA 0.255 4.605 4.350 -0.000 0.000 0.262 276 E C -0.642 176.273 176.600 0.525 0.000 1.063 276 E CA -0.180 56.441 56.400 0.367 0.000 0.944 276 E CB 1.026 30.858 29.700 0.220 0.000 0.950 276 E HN 0.259 nan 8.360 nan 0.000 0.444 277 V N 1.665 121.773 119.914 0.324 0.000 2.427 277 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 277 V C 0.059 176.236 176.094 0.138 0.000 1.034 277 V CA -0.385 62.030 62.300 0.191 0.000 0.893 277 V CB 1.266 33.157 31.823 0.114 0.000 0.982 277 V HN 0.795 nan 8.190 nan 0.000 0.452 278 A N 4.455 127.224 122.820 -0.084 0.000 2.430 278 A HA 1.014 5.334 4.320 -0.000 0.000 0.300 278 A C -0.609 176.889 177.584 -0.145 0.000 1.124 278 A CA -0.477 51.447 52.037 -0.189 0.000 0.766 278 A CB 2.154 20.767 19.000 -0.646 0.000 1.328 278 A HN 1.273 nan 8.150 nan 0.000 0.424 279 V N 0.000 119.845 119.914 -0.115 0.000 2.409 279 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 279 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 279 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556