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 2ik0_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVDIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FISGSV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.561 174.700 -0.232 0.000 1.109 1 T CA 0.000 61.980 62.100 -0.200 0.000 1.349 1 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 2 Y N 2.596 122.921 120.300 0.042 0.000 2.316 2 Y HA 0.579 5.125 4.550 -0.008 0.000 0.331 2 Y C 1.486 177.430 175.900 0.073 0.000 1.083 2 Y CA -0.387 57.744 58.100 0.052 0.000 1.206 2 Y CB 1.019 39.506 38.460 0.044 0.000 1.195 2 Y HN 0.764 nan 8.280 nan 0.000 0.497 3 T N -1.959 112.737 114.554 0.236 0.000 2.831 3 T HA 0.772 5.118 4.350 -0.008 0.000 0.287 3 T C -0.327 174.480 174.700 0.178 0.000 1.070 3 T CA -1.036 61.171 62.100 0.178 0.000 1.010 3 T CB 1.598 70.531 68.868 0.107 0.000 1.264 3 T HN 0.527 nan 8.240 nan 0.000 0.532 4 T N -1.137 113.506 114.554 0.149 0.000 2.885 4 T HA 0.676 5.021 4.350 -0.008 0.000 0.285 4 T C -0.576 174.185 174.700 0.101 0.000 1.019 4 T CA -1.028 61.152 62.100 0.134 0.000 1.010 4 T CB 1.729 70.688 68.868 0.153 0.000 1.022 4 T HN 0.899 nan 8.240 nan 0.000 0.466 5 R N 1.833 122.399 120.500 0.110 0.000 2.388 5 R HA 0.359 4.695 4.340 -0.008 0.000 0.314 5 R C -0.730 175.627 176.300 0.095 0.000 0.959 5 R CA -0.525 55.632 56.100 0.095 0.000 0.851 5 R CB 1.176 31.529 30.300 0.089 0.000 1.168 5 R HN 0.837 nan 8.270 nan 0.000 0.472 6 Q N 5.323 125.156 119.800 0.056 0.000 2.271 6 Q HA 0.324 4.659 4.340 -0.008 0.000 0.258 6 Q C -0.824 175.197 176.000 0.035 0.000 0.936 6 Q CA -0.752 55.060 55.803 0.014 0.000 0.909 6 Q CB 1.138 29.910 28.738 0.058 0.000 1.253 6 Q HN 0.505 nan 8.270 nan 0.000 0.440 7 I N 3.875 124.448 120.570 0.005 0.000 2.378 7 I HA 0.532 4.697 4.170 -0.008 0.000 0.291 7 I C 0.846 177.007 176.117 0.073 0.000 0.992 7 I CA 0.429 61.757 61.300 0.048 0.000 1.154 7 I CB 0.277 38.319 38.000 0.070 0.000 1.315 7 I HN 0.936 nan 8.210 nan 0.000 0.448 8 G N 5.038 113.899 108.800 0.103 0.000 2.693 8 G HA2 0.066 4.022 3.960 -0.008 0.000 0.226 8 G HA3 0.066 4.022 3.960 -0.008 0.000 0.226 8 G C -0.398 174.623 174.900 0.202 0.000 1.354 8 G CA -0.250 44.934 45.100 0.140 0.000 0.873 8 G HN 1.054 nan 8.290 nan 0.000 0.562 9 A N -0.147 122.784 122.820 0.184 0.000 2.301 9 A HA 0.708 5.023 4.320 -0.008 0.000 0.312 9 A C 0.627 178.271 177.584 0.099 0.000 1.182 9 A CA 0.444 52.566 52.037 0.141 0.000 0.826 9 A CB 0.860 19.906 19.000 0.077 0.000 1.134 9 A HN 0.989 nan 8.150 nan 0.000 0.501 10 K N 1.914 122.271 120.400 -0.072 0.000 2.527 10 K HA -0.025 4.290 4.320 -0.008 0.000 0.278 10 K C -0.184 176.248 176.600 -0.279 0.000 0.981 10 K CA 0.636 56.577 56.287 -0.577 0.000 1.009 10 K CB 0.023 32.267 32.500 -0.428 0.000 0.895 10 K HN 0.815 nan 8.250 nan 0.000 0.493 11 N N 0.672 119.185 118.700 -0.313 0.000 2.869 11 N HA -0.153 4.582 4.740 -0.008 0.000 0.249 11 N C -0.792 174.742 175.510 0.040 0.000 1.104 11 N CA 1.449 54.483 53.050 -0.027 0.000 0.760 11 N CB -1.804 36.750 38.487 0.113 0.000 1.108 11 N HN 0.840 nan 8.380 nan 0.000 0.555 12 T N -3.487 111.073 114.554 0.010 0.000 2.901 12 T HA 0.681 5.026 4.350 -0.008 0.000 0.293 12 T C 1.327 176.077 174.700 0.083 0.000 1.084 12 T CA -0.960 61.180 62.100 0.066 0.000 1.008 12 T CB 1.612 70.528 68.868 0.080 0.000 1.170 12 T HN -0.030 nan 8.240 nan 0.000 0.509 13 L N 0.099 121.367 121.223 0.076 0.000 2.291 13 L HA 0.053 4.388 4.340 -0.008 0.000 0.214 13 L C 2.216 179.137 176.870 0.086 0.000 1.120 13 L CA 1.134 56.015 54.840 0.068 0.000 0.799 13 L CB -0.411 41.680 42.059 0.053 0.000 0.925 13 L HN 0.713 nan 8.230 nan 0.000 0.446 14 E N -1.212 119.049 120.200 0.101 0.000 2.435 14 E HA -0.090 4.256 4.350 -0.008 0.000 0.195 14 E C 0.084 176.764 176.600 0.132 0.000 1.029 14 E CA -0.055 56.405 56.400 0.099 0.000 0.865 14 E CB -0.070 29.683 29.700 0.088 0.000 0.833 14 E HN 0.286 nan 8.360 nan 0.000 0.510 15 Y N 2.310 122.621 120.300 0.019 0.000 2.620 15 Y HA 0.048 4.595 4.550 -0.006 0.000 0.330 15 Y C -0.260 175.637 175.900 -0.005 0.000 1.186 15 Y CA 0.154 58.263 58.100 0.015 0.000 1.467 15 Y CB 0.304 38.770 38.460 0.011 0.000 1.262 15 Y HN -0.264 nan 8.280 nan 0.000 0.550 16 K N 4.967 125.098 120.400 -0.447 0.000 2.498 16 K HA 0.639 4.954 4.320 -0.008 0.000 0.254 16 K C -1.825 174.406 176.600 -0.615 0.000 0.933 16 K CA -1.120 54.871 56.287 -0.494 0.000 0.806 16 K CB 2.589 34.942 32.500 -0.245 0.000 1.301 16 K HN 0.374 nan 8.250 nan 0.000 0.432 17 V N 3.147 122.722 119.914 -0.565 0.000 2.443 17 V HA 0.326 4.441 4.120 -0.008 0.000 0.293 17 V C -1.335 174.595 176.094 -0.274 0.000 1.021 17 V CA -0.873 61.232 62.300 -0.325 0.000 0.848 17 V CB 0.662 32.335 31.823 -0.249 0.000 0.998 17 V HN 0.596 nan 8.190 nan 0.000 0.424 18 Y N 4.210 124.460 120.300 -0.085 0.000 2.310 18 Y HA 0.562 5.107 4.550 -0.008 0.000 0.326 18 Y C 0.561 176.455 175.900 -0.010 0.000 1.151 18 Y CA -0.675 57.402 58.100 -0.040 0.000 1.195 18 Y CB 1.183 39.631 38.460 -0.021 0.000 1.210 18 Y HN 0.443 nan 8.280 nan 0.000 0.483 19 I N 3.230 123.884 120.570 0.140 0.000 2.428 19 I HA 0.192 4.357 4.170 -0.008 0.000 0.289 19 I C -0.248 175.973 176.117 0.174 0.000 1.019 19 I CA -0.219 61.150 61.300 0.116 0.000 1.351 19 I CB 0.795 38.799 38.000 0.008 0.000 1.412 19 I HN 0.586 nan 8.210 nan 0.000 0.513 20 E N 5.735 126.053 120.200 0.197 0.000 2.212 20 E HA 0.428 4.773 4.350 -0.008 0.000 0.268 20 E C -0.895 175.847 176.600 0.236 0.000 0.902 20 E CA -1.014 55.491 56.400 0.175 0.000 0.779 20 E CB 2.694 32.463 29.700 0.114 0.000 1.172 20 E HN 0.370 nan 8.360 nan 0.000 0.409 21 K N 2.141 122.640 120.400 0.165 0.000 2.270 21 K HA 0.141 4.456 4.320 -0.008 0.000 0.255 21 K C -0.944 175.660 176.600 0.007 0.000 0.936 21 K CA -0.400 55.910 56.287 0.038 0.000 0.809 21 K CB 0.857 33.357 32.500 0.000 0.000 1.131 21 K HN 0.445 nan 8.250 nan 0.000 0.427 22 D N 3.015 123.398 120.400 -0.029 0.000 2.837 22 D HA -0.189 4.446 4.640 -0.008 0.000 0.230 22 D C 0.561 176.861 176.300 0.001 0.000 1.152 22 D CA 1.589 55.579 54.000 -0.017 0.000 0.736 22 D CB -1.338 39.452 40.800 -0.016 0.000 1.084 22 D HN 1.091 nan 8.370 nan 0.000 0.429 23 G N -0.403 108.405 108.800 0.014 0.000 2.155 23 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.257 23 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.257 23 G C 0.148 175.055 174.900 0.011 0.000 0.983 23 G CA 0.865 45.975 45.100 0.016 0.000 0.676 23 G HN 0.488 nan 8.290 nan 0.000 0.528 24 K N 0.453 120.864 120.400 0.019 0.000 2.397 24 K HA 0.479 4.794 4.320 -0.008 0.000 0.253 24 K C -2.834 173.785 176.600 0.032 0.000 0.932 24 K CA -2.289 54.002 56.287 0.007 0.000 0.795 24 K CB 2.610 35.112 32.500 0.002 0.000 1.159 24 K HN -0.087 nan 8.250 nan 0.000 0.424 25 P HA -0.061 nan 4.420 nan 0.000 0.266 25 P C -0.737 176.612 177.300 0.082 0.000 1.195 25 P CA -0.342 62.785 63.100 0.045 0.000 0.768 25 P CB 0.620 32.272 31.700 -0.079 0.000 0.838 26 V N -0.031 119.965 119.914 0.136 0.000 3.113 26 V HA 0.630 4.745 4.120 -0.008 0.000 0.316 26 V C -0.041 176.142 176.094 0.148 0.000 1.125 26 V CA -1.089 61.296 62.300 0.143 0.000 1.026 26 V CB 1.847 33.774 31.823 0.173 0.000 1.080 26 V HN 0.429 nan 8.190 nan 0.000 0.444 27 S N 1.339 117.127 115.700 0.147 0.000 2.488 27 S HA 0.459 4.924 4.470 -0.008 0.000 0.278 27 S C 1.329 175.967 174.600 0.064 0.000 1.259 27 S CA 0.092 58.366 58.200 0.122 0.000 1.061 27 S CB 0.597 63.894 63.200 0.162 0.000 0.910 27 S HN 1.731 nan 8.310 nan 0.000 0.491 28 A N 5.655 128.485 122.820 0.017 0.000 2.067 28 A HA 0.060 4.376 4.320 -0.008 0.000 0.219 28 A C 1.571 179.132 177.584 -0.039 0.000 1.158 28 A CA 0.843 52.851 52.037 -0.048 0.000 0.661 28 A CB -0.542 18.407 19.000 -0.086 0.000 0.801 28 A HN 0.879 nan 8.150 nan 0.000 0.452 29 F N -0.175 119.620 119.950 -0.258 0.000 2.179 29 F HA 0.080 4.603 4.527 -0.007 0.000 0.292 29 F C 2.020 177.653 175.800 -0.278 0.000 1.089 29 F CA 1.554 59.332 58.000 -0.371 0.000 1.295 29 F CB -0.549 38.052 39.000 -0.666 0.000 1.041 29 F HN 0.443 nan 8.300 nan 0.000 0.487 30 H N -2.397 116.832 119.070 0.266 0.000 2.681 30 H HA 0.136 4.688 4.556 -0.007 0.000 0.268 30 H C 0.969 176.422 175.328 0.209 0.000 0.967 30 H CA 0.571 56.786 56.048 0.278 0.000 1.233 30 H CB 0.505 30.423 29.762 0.260 0.000 1.445 30 H HN 0.066 nan 8.280 nan 0.000 0.494 31 D N 0.492 121.032 120.400 0.234 0.000 2.389 31 D HA 0.110 4.746 4.640 -0.008 0.000 0.206 31 D C 0.189 176.568 176.300 0.132 0.000 1.055 31 D CA 0.283 54.404 54.000 0.202 0.000 0.856 31 D CB 0.905 41.824 40.800 0.199 0.000 0.957 31 D HN 0.300 nan 8.370 nan 0.000 0.509 32 I N 2.890 123.479 120.570 0.030 0.000 2.352 32 I HA 0.162 4.327 4.170 -0.008 0.000 0.290 32 I C -2.260 173.831 176.117 -0.044 0.000 1.036 32 I CA -1.972 59.302 61.300 -0.044 0.000 1.336 32 I CB 1.204 39.063 38.000 -0.235 0.000 1.407 32 I HN -0.375 nan 8.210 nan 0.000 0.497 33 P HA -0.040 nan 4.420 nan 0.000 0.268 33 P C 0.558 177.785 177.300 -0.121 0.000 1.204 33 P CA -0.284 62.808 63.100 -0.014 0.000 0.768 33 P CB 0.725 32.461 31.700 0.059 0.000 0.842 34 L N 4.339 125.419 121.223 -0.238 0.000 2.042 34 L HA -0.105 4.231 4.340 -0.008 0.000 0.210 34 L C 0.214 176.788 176.870 -0.493 0.000 1.076 34 L CA 1.799 56.370 54.840 -0.450 0.000 0.749 34 L CB -1.016 40.584 42.059 -0.764 0.000 0.893 34 L HN 0.267 nan 8.230 nan 0.000 0.432 35 Y N -1.108 119.060 120.300 -0.221 0.000 2.328 35 Y HA 0.493 5.039 4.550 -0.008 0.000 0.337 35 Y C 1.158 176.953 175.900 -0.175 0.000 1.008 35 Y CA -0.209 57.724 58.100 -0.279 0.000 1.129 35 Y CB 1.172 39.447 38.460 -0.308 0.000 1.185 35 Y HN 0.043 nan 8.280 nan 0.000 0.476 36 A N 1.536 124.335 122.820 -0.034 0.000 1.970 36 A HA -0.045 4.270 4.320 -0.008 0.000 0.216 36 A C 0.334 177.905 177.584 -0.023 0.000 1.170 36 A CA 1.528 53.559 52.037 -0.009 0.000 0.645 36 A CB 0.059 19.050 19.000 -0.015 0.000 0.816 36 A HN 0.656 nan 8.150 nan 0.000 0.447 37 D N -1.558 118.808 120.400 -0.058 0.000 2.319 37 D HA 0.188 4.824 4.640 -0.008 0.000 0.237 37 D C 0.394 176.594 176.300 -0.167 0.000 1.353 37 D CA -0.358 53.584 54.000 -0.096 0.000 0.992 37 D CB 0.844 41.591 40.800 -0.089 0.000 1.368 37 D HN 0.124 nan 8.370 nan 0.000 0.564 38 K N 1.807 122.058 120.400 -0.249 0.000 2.057 38 K HA -0.137 4.179 4.320 -0.008 0.000 0.206 38 K C 1.103 177.458 176.600 -0.408 0.000 1.050 38 K CA 1.390 57.337 56.287 -0.566 0.000 0.935 38 K CB 0.392 32.477 32.500 -0.692 0.000 0.715 38 K HN 0.156 nan 8.250 nan 0.000 0.439 39 E N 0.530 120.576 120.200 -0.256 0.000 2.160 39 E HA -0.127 4.219 4.350 -0.008 0.000 0.195 39 E C 0.913 177.421 176.600 -0.153 0.000 0.991 39 E CA 1.051 57.342 56.400 -0.182 0.000 0.810 39 E CB 0.021 29.645 29.700 -0.128 0.000 0.742 39 E HN 0.289 nan 8.360 nan 0.000 0.466 40 N N 0.607 119.216 118.700 -0.152 0.000 2.214 40 N HA 0.051 4.786 4.740 -0.008 0.000 0.214 40 N C -0.637 174.783 175.510 -0.149 0.000 1.132 40 N CA -0.000 52.978 53.050 -0.120 0.000 0.856 40 N CB 0.396 38.829 38.487 -0.089 0.000 1.020 40 N HN 0.075 nan 8.380 nan 0.000 0.509 41 N N 1.099 119.665 118.700 -0.224 0.000 2.716 41 N HA -0.175 4.561 4.740 -0.008 0.000 0.250 41 N C -0.737 174.458 175.510 -0.524 0.000 1.033 41 N CA 0.733 53.566 53.050 -0.362 0.000 0.727 41 N CB -0.912 37.476 38.487 -0.166 0.000 0.950 41 N HN 0.291 nan 8.380 nan 0.000 0.541 42 I N 0.864 121.198 120.570 -0.393 0.000 2.342 42 I HA 0.316 4.481 4.170 -0.008 0.000 0.291 42 I C 0.784 176.641 176.117 -0.432 0.000 1.010 42 I CA -0.264 60.861 61.300 -0.291 0.000 1.308 42 I CB -0.079 37.846 38.000 -0.125 0.000 1.400 42 I HN -0.107 nan 8.210 nan 0.000 0.488 43 F N 4.292 124.125 119.950 -0.195 0.000 2.458 43 F HA 0.402 4.924 4.527 -0.008 0.000 0.330 43 F C 0.891 176.551 175.800 -0.233 0.000 1.082 43 F CA -0.757 56.987 58.000 -0.426 0.000 0.995 43 F CB 0.928 39.383 39.000 -0.908 0.000 1.170 43 F HN 0.347 nan 8.300 nan 0.000 0.478 44 N N 3.004 121.674 118.700 -0.049 0.000 2.444 44 N HA 0.233 4.969 4.740 -0.008 0.000 0.271 44 N C -0.797 174.765 175.510 0.087 0.000 1.069 44 N CA -0.122 52.925 53.050 -0.006 0.000 0.965 44 N CB 1.396 39.847 38.487 -0.061 0.000 1.092 44 N HN 0.635 nan 8.380 nan 0.000 0.476 45 M N 2.730 122.388 119.600 0.097 0.000 2.205 45 M HA 0.295 4.770 4.480 -0.008 0.000 0.344 45 M C -1.199 175.042 176.300 -0.099 0.000 1.085 45 M CA -0.778 54.562 55.300 0.066 0.000 1.001 45 M CB 1.106 33.706 32.600 0.000 0.000 1.626 45 M HN 0.022 nan 8.290 nan 0.000 0.442 46 V N 5.966 125.789 119.914 -0.152 0.000 2.408 46 V HA 0.212 4.328 4.120 -0.008 0.000 0.267 46 V C -0.111 175.847 176.094 -0.228 0.000 1.047 46 V CA -0.587 61.592 62.300 -0.201 0.000 0.937 46 V CB 1.054 32.757 31.823 -0.201 0.000 0.999 46 V HN 0.667 nan 8.190 nan 0.000 0.472 47 V N 5.387 125.161 119.914 -0.232 0.000 2.488 47 V HA 0.209 4.324 4.120 -0.008 0.000 0.277 47 V C 0.750 176.734 176.094 -0.183 0.000 1.046 47 V CA -0.039 62.123 62.300 -0.231 0.000 0.986 47 V CB 1.209 32.875 31.823 -0.262 0.000 0.989 47 V HN 0.891 nan 8.190 nan 0.000 0.475 48 D N 3.422 123.725 120.400 -0.162 0.000 2.369 48 D HA 0.256 4.892 4.640 -0.008 0.000 0.231 48 D C 0.362 176.606 176.300 -0.093 0.000 0.967 48 D CA 1.052 54.989 54.000 -0.105 0.000 0.905 48 D CB 0.837 41.592 40.800 -0.076 0.000 1.044 48 D HN 0.394 nan 8.370 nan 0.000 0.487 49 I N 2.248 122.736 120.570 -0.136 0.000 2.439 49 I HA 0.231 4.396 4.170 -0.008 0.000 0.285 49 I C -2.602 173.414 176.117 -0.168 0.000 1.021 49 I CA -2.170 59.008 61.300 -0.203 0.000 1.091 49 I CB 2.685 40.383 38.000 -0.503 0.000 1.242 49 I HN -0.333 nan 8.210 nan 0.000 0.439 50 P HA 0.087 nan 4.420 nan 0.000 0.269 50 P C -0.386 176.845 177.300 -0.115 0.000 1.209 50 P CA -0.413 62.638 63.100 -0.082 0.000 0.776 50 P CB 0.520 32.215 31.700 -0.007 0.000 0.876 51 R N 2.970 123.353 120.500 -0.194 0.000 2.583 51 R HA -0.100 4.235 4.340 -0.008 0.000 0.274 51 R C -0.045 176.145 176.300 -0.184 0.000 0.998 51 R CA 0.454 56.334 56.100 -0.366 0.000 1.081 51 R CB -0.238 29.635 30.300 -0.712 0.000 0.940 51 R HN 0.548 nan 8.270 nan 0.000 0.413 52 W N 0.779 122.014 121.300 -0.109 0.000 3.105 52 W HA -0.246 4.412 4.660 -0.004 0.000 0.308 52 W C -0.033 176.262 176.519 -0.374 0.000 1.182 52 W CA 1.012 58.180 57.345 -0.293 0.000 0.612 52 W CB -2.802 26.512 29.460 -0.244 0.000 2.238 52 W HN 0.725 nan 8.180 nan 0.000 1.307 53 T N -2.864 111.708 114.554 0.031 0.000 2.927 53 T HA 0.705 5.051 4.350 -0.008 0.000 0.286 53 T C 0.777 175.589 174.700 0.187 0.000 1.040 53 T CA 0.213 62.350 62.100 0.062 0.000 1.010 53 T CB 2.206 71.110 68.868 0.061 0.000 1.177 53 T HN -0.108 nan 8.240 nan 0.000 0.546 54 N N -0.454 118.392 118.700 0.243 0.000 2.474 54 N HA 0.370 5.105 4.740 -0.008 0.000 0.224 54 N C 0.437 176.170 175.510 0.371 0.000 1.092 54 N CA 0.015 53.288 53.050 0.371 0.000 0.844 54 N CB 0.262 38.981 38.487 0.388 0.000 1.381 54 N HN 0.918 nan 8.380 nan 0.000 0.458 55 A N 1.403 124.406 122.820 0.306 0.000 2.561 55 A HA -0.001 4.314 4.320 -0.008 0.000 0.251 55 A C 0.402 177.944 177.584 -0.070 0.000 1.062 55 A CA 0.445 52.451 52.037 -0.052 0.000 0.761 55 A CB 0.083 19.031 19.000 -0.087 0.000 0.986 55 A HN -0.005 nan 8.150 nan 0.000 0.510 56 K N 4.244 124.575 120.400 -0.116 0.000 2.187 56 K HA 0.247 4.563 4.320 -0.008 0.000 0.242 56 K C -0.671 175.899 176.600 -0.049 0.000 1.179 56 K CA 0.144 56.419 56.287 -0.020 0.000 1.097 56 K CB -0.598 31.937 32.500 0.059 0.000 1.634 56 K HN 0.703 nan 8.250 nan 0.000 0.335 57 L N 3.590 124.780 121.223 -0.055 0.000 2.331 57 L HA 0.249 4.585 4.340 -0.008 0.000 0.278 57 L C 0.685 177.546 176.870 -0.015 0.000 1.106 57 L CA -0.016 54.817 54.840 -0.012 0.000 0.824 57 L CB 0.533 42.612 42.059 0.032 0.000 1.142 57 L HN 0.466 nan 8.230 nan 0.000 0.443 58 E N 2.929 123.118 120.200 -0.018 0.000 2.412 58 E HA 0.447 4.792 4.350 -0.008 0.000 0.279 58 E C -0.998 175.556 176.600 -0.076 0.000 0.984 58 E CA -1.004 55.374 56.400 -0.037 0.000 0.788 58 E CB 1.728 31.425 29.700 -0.004 0.000 1.277 58 E HN 0.349 nan 8.360 nan 0.000 0.455 59 I N 1.711 122.210 120.570 -0.119 0.000 2.752 59 I HA -0.009 4.156 4.170 -0.008 0.000 0.289 59 I C -0.034 176.015 176.117 -0.114 0.000 1.197 59 I CA 0.669 61.878 61.300 -0.150 0.000 1.432 59 I CB 0.494 38.358 38.000 -0.228 0.000 1.359 59 I HN 0.496 nan 8.210 nan 0.000 0.571 60 T N 7.248 121.748 114.554 -0.091 0.000 2.762 60 T HA 0.168 4.513 4.350 -0.008 0.000 0.303 60 T C 1.047 175.759 174.700 0.019 0.000 0.977 60 T CA -0.645 61.432 62.100 -0.039 0.000 0.961 60 T CB 0.713 69.549 68.868 -0.052 0.000 0.944 60 T HN 0.518 nan 8.240 nan 0.000 0.481 61 K N 1.865 122.300 120.400 0.059 0.000 2.211 61 K HA -0.089 4.226 4.320 -0.008 0.000 0.203 61 K C 1.231 177.941 176.600 0.184 0.000 1.050 61 K CA 1.148 57.553 56.287 0.197 0.000 0.945 61 K CB 0.197 32.843 32.500 0.244 0.000 0.732 61 K HN 0.443 nan 8.250 nan 0.000 0.451 62 E N 0.534 120.802 120.200 0.112 0.000 2.474 62 E HA 0.013 4.359 4.350 -0.008 0.000 0.195 62 E C -0.352 176.291 176.600 0.073 0.000 1.039 62 E CA 0.127 56.582 56.400 0.092 0.000 0.881 62 E CB 0.436 30.181 29.700 0.075 0.000 0.970 62 E HN 0.115 nan 8.360 nan 0.000 0.486 63 E N 0.350 120.591 120.200 0.068 0.000 2.191 63 E HA 0.215 4.560 4.350 -0.008 0.000 0.274 63 E C -0.781 175.870 176.600 0.084 0.000 0.948 63 E CA -0.649 55.787 56.400 0.060 0.000 0.802 63 E CB 0.915 30.630 29.700 0.025 0.000 1.137 63 E HN -0.186 nan 8.360 nan 0.000 0.397 64 T N 5.725 120.338 114.554 0.098 0.000 2.867 64 T HA 0.111 4.456 4.350 -0.008 0.000 0.297 64 T C 0.803 175.605 174.700 0.170 0.000 0.989 64 T CA 0.456 62.626 62.100 0.116 0.000 1.159 64 T CB -0.164 68.760 68.868 0.093 0.000 0.928 64 T HN 0.668 nan 8.240 nan 0.000 0.538 65 L N 1.825 123.144 121.223 0.160 0.000 4.884 65 L HA -0.287 4.048 4.340 -0.008 0.000 0.430 65 L C 0.455 177.400 176.870 0.125 0.000 1.087 65 L CA 0.207 55.155 54.840 0.181 0.000 1.033 65 L CB -1.766 40.437 42.059 0.239 0.000 2.030 65 L HN 0.899 nan 8.230 nan 0.000 0.762 66 N N -1.948 116.792 118.700 0.067 0.000 2.714 66 N HA -0.112 4.623 4.740 -0.008 0.000 0.253 66 N C -1.940 173.491 175.510 -0.132 0.000 1.024 66 N CA 0.962 54.008 53.050 -0.007 0.000 0.726 66 N CB -1.021 37.493 38.487 0.044 0.000 0.908 66 N HN 0.420 nan 8.380 nan 0.000 0.542 67 P HA 0.123 nan 4.420 nan 0.000 0.269 67 P C 0.718 177.816 177.300 -0.337 0.000 1.215 67 P CA -0.107 62.652 63.100 -0.569 0.000 0.780 67 P CB 0.798 31.768 31.700 -1.216 0.000 0.898 68 I N 2.516 122.907 120.570 -0.300 0.000 2.471 68 I HA 0.188 4.353 4.170 -0.008 0.000 0.286 68 I C 0.738 176.735 176.117 -0.199 0.000 1.079 68 I CA 0.252 61.435 61.300 -0.195 0.000 1.398 68 I CB -0.172 37.745 38.000 -0.137 0.000 1.403 68 I HN 0.139 nan 8.210 nan 0.000 0.530 69 I N 5.382 125.893 120.570 -0.099 0.000 2.828 69 I HA 0.236 4.402 4.170 -0.008 0.000 0.302 69 I C -0.212 175.925 176.117 0.034 0.000 1.101 69 I CA -0.846 60.438 61.300 -0.027 0.000 1.031 69 I CB 2.190 40.157 38.000 -0.054 0.000 1.231 69 I HN 0.533 nan 8.210 nan 0.000 0.427 70 Q N 3.046 122.896 119.800 0.083 0.000 2.311 70 Q HA 0.033 4.368 4.340 -0.008 0.000 0.272 70 Q C -0.604 175.375 176.000 -0.035 0.000 1.012 70 Q CA -0.136 55.662 55.803 -0.009 0.000 0.891 70 Q CB 0.834 29.523 28.738 -0.082 0.000 1.201 70 Q HN 0.428 nan 8.270 nan 0.000 0.391 71 D N 1.632 122.004 120.400 -0.047 0.000 2.378 71 D HA 0.097 4.733 4.640 -0.008 0.000 0.238 71 D C -0.828 175.445 176.300 -0.046 0.000 1.180 71 D CA 0.410 54.393 54.000 -0.028 0.000 0.895 71 D CB 0.803 41.600 40.800 -0.005 0.000 1.192 71 D HN 0.586 nan 8.370 nan 0.000 0.438 72 T N -0.893 113.650 114.554 -0.018 0.000 2.900 72 T HA 0.630 4.975 4.350 -0.008 0.000 0.295 72 T C -0.553 174.148 174.700 0.002 0.000 1.044 72 T CA -1.113 60.980 62.100 -0.011 0.000 0.995 72 T CB 1.389 70.258 68.868 0.002 0.000 1.072 72 T HN 0.260 nan 8.240 nan 0.000 0.473 73 K N 1.475 121.879 120.400 0.007 0.000 2.450 73 K HA 0.429 4.745 4.320 -0.008 0.000 0.257 73 K C -0.431 176.177 176.600 0.014 0.000 0.953 73 K CA -0.954 55.338 56.287 0.009 0.000 0.844 73 K CB 1.360 33.863 32.500 0.006 0.000 1.103 73 K HN 0.729 nan 8.250 nan 0.000 0.429 74 K N 1.476 121.884 120.400 0.013 0.000 3.071 74 K HA -0.305 4.011 4.320 -0.008 0.000 0.262 74 K C 0.635 177.247 176.600 0.020 0.000 0.977 74 K CA 0.698 56.994 56.287 0.015 0.000 0.721 74 K CB -1.524 30.984 32.500 0.013 0.000 1.293 74 K HN 1.195 nan 8.250 nan 0.000 0.475 75 G N -0.618 108.195 108.800 0.021 0.000 2.217 75 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.246 75 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.246 75 G C -0.034 174.884 174.900 0.030 0.000 0.990 75 G CA 0.528 45.643 45.100 0.025 0.000 0.627 75 G HN 0.299 nan 8.290 nan 0.000 0.522 76 K N 0.386 120.807 120.400 0.034 0.000 2.138 76 K HA 0.616 4.931 4.320 -0.008 0.000 0.263 76 K C 0.741 177.364 176.600 0.039 0.000 0.965 76 K CA -0.885 55.432 56.287 0.051 0.000 0.868 76 K CB 1.567 34.106 32.500 0.065 0.000 1.083 76 K HN 0.178 nan 8.250 nan 0.000 0.443 77 L N 2.865 124.114 121.223 0.044 0.000 2.615 77 L HA -0.034 4.301 4.340 -0.008 0.000 0.284 77 L C 0.849 177.680 176.870 -0.065 0.000 1.237 77 L CA 0.457 55.268 54.840 -0.047 0.000 0.905 77 L CB -0.167 41.876 42.059 -0.028 0.000 1.149 77 L HN 0.448 nan 8.230 nan 0.000 0.499 78 R N 3.635 124.028 120.500 -0.178 0.000 2.221 78 R HA 0.436 4.771 4.340 -0.008 0.000 0.327 78 R C -1.425 174.702 176.300 -0.289 0.000 1.033 78 R CA -0.405 55.631 56.100 -0.107 0.000 0.887 78 R CB 0.532 30.801 30.300 -0.051 0.000 1.057 78 R HN 0.315 nan 8.270 nan 0.000 0.455 79 F N 3.546 123.535 119.950 0.066 0.000 2.507 79 F HA 0.300 4.824 4.527 -0.004 0.000 0.325 79 F C 0.038 175.897 175.800 0.097 0.000 1.116 79 F CA -0.927 57.128 58.000 0.092 0.000 0.930 79 F CB 1.929 40.979 39.000 0.083 0.000 1.146 79 F HN 0.111 nan 8.300 nan 0.000 0.447 80 V N 4.871 124.968 119.914 0.306 0.000 2.637 80 V HA 0.229 4.345 4.120 -0.008 0.000 0.296 80 V C 0.450 176.656 176.094 0.186 0.000 1.046 80 V CA -0.592 61.836 62.300 0.213 0.000 1.066 80 V CB 0.345 32.332 31.823 0.273 0.000 0.968 80 V HN 0.552 nan 8.190 nan 0.000 0.483 81 R N 3.071 123.606 120.500 0.058 0.000 2.528 81 R HA 0.327 4.663 4.340 -0.008 0.000 0.271 81 R C -0.194 176.200 176.300 0.155 0.000 1.056 81 R CA -0.758 55.402 56.100 0.100 0.000 1.117 81 R CB 0.163 30.393 30.300 -0.117 0.000 1.085 81 R HN 0.593 nan 8.270 nan 0.000 0.530 82 N N 0.589 119.481 118.700 0.320 0.000 2.430 82 N HA 0.092 4.827 4.740 -0.008 0.000 0.265 82 N C -0.717 175.091 175.510 0.495 0.000 1.100 82 N CA 0.081 53.366 53.050 0.391 0.000 0.961 82 N CB 0.629 39.302 38.487 0.310 0.000 1.075 82 N HN 0.351 nan 8.380 nan 0.000 0.478 83 C N 3.707 123.215 119.300 0.347 0.000 2.291 83 C HA 0.285 4.740 4.460 -0.008 0.000 0.322 83 C C 0.566 175.642 174.990 0.144 0.000 1.205 83 C CA -1.207 57.924 59.018 0.188 0.000 1.495 83 C CB -1.302 26.424 27.740 -0.024 0.000 2.127 83 C HN 0.656 nan 8.230 nan 0.000 0.452 84 F N 7.155 126.832 119.950 -0.455 0.000 2.629 84 F HA 0.191 4.713 4.527 -0.009 0.000 0.377 84 F C -1.071 174.407 175.800 -0.536 0.000 1.101 84 F CA -0.979 56.433 58.000 -0.980 0.000 1.301 84 F CB 0.858 38.634 39.000 -2.040 0.000 1.062 84 F HN 0.472 nan 8.300 nan 0.000 0.583 85 P HA 0.074 nan 4.420 nan 0.000 0.258 85 P C -1.033 176.022 177.300 -0.409 0.000 1.416 85 P CA 0.243 62.404 63.100 -1.565 0.000 0.927 85 P CB -0.257 30.579 31.700 -1.440 0.000 1.444 86 H N -0.520 118.673 119.070 0.205 0.000 2.482 86 H HA 0.333 4.884 4.556 -0.008 0.000 0.344 86 H C 0.034 175.665 175.328 0.504 0.000 1.151 86 H CA -0.318 55.949 56.048 0.366 0.000 1.300 86 H CB 0.870 30.862 29.762 0.383 0.000 1.494 86 H HN 0.076 nan 8.280 nan 0.000 0.542 87 H N 1.551 120.860 119.070 0.397 0.000 2.685 87 H HA 0.345 4.897 4.556 -0.007 0.000 0.307 87 H C 0.630 176.189 175.328 0.385 0.000 1.017 87 H CA -0.167 56.005 56.048 0.208 0.000 1.237 87 H CB -0.021 29.707 29.762 -0.055 0.000 1.409 87 H HN 1.020 nan 8.280 nan 0.000 0.488 88 G N 3.152 112.192 108.800 0.400 0.000 2.564 88 G HA2 -0.371 3.585 3.960 -0.008 0.000 0.273 88 G HA3 -0.371 3.585 3.960 -0.008 0.000 0.273 88 G C -0.799 174.342 174.900 0.403 0.000 1.242 88 G CA 0.143 45.438 45.100 0.326 0.000 0.951 88 G HN 0.626 nan 8.290 nan 0.000 0.564 89 Y N 0.845 121.198 120.300 0.089 0.000 2.425 89 Y HA 0.407 4.952 4.550 -0.009 0.000 0.331 89 Y C 1.904 177.520 175.900 -0.473 0.000 1.157 89 Y CA 0.566 58.446 58.100 -0.367 0.000 1.372 89 Y CB 0.776 38.992 38.460 -0.407 0.000 1.253 89 Y HN 0.605 nan 8.280 nan 0.000 0.536 90 I N -0.726 119.375 120.570 -0.783 0.000 3.875 90 I HA 0.299 4.465 4.170 -0.008 0.000 0.329 90 I C -0.612 174.938 176.117 -0.945 0.000 1.295 90 I CA -0.020 60.848 61.300 -0.720 0.000 1.129 90 I CB -0.233 37.409 38.000 -0.596 0.000 1.008 90 I HN 0.493 nan 8.210 nan 0.000 0.413 91 H N -0.422 118.418 119.070 -0.382 0.000 2.928 91 H HA 0.467 5.019 4.556 -0.007 0.000 0.371 91 H C -0.619 174.565 175.328 -0.240 0.000 1.186 91 H CA -1.043 54.834 56.048 -0.285 0.000 1.134 91 H CB 0.533 30.187 29.762 -0.179 0.000 1.824 91 H HN -0.031 nan 8.280 nan 0.000 0.554 92 N N 1.353 119.993 118.700 -0.100 0.000 2.452 92 N HA -0.013 4.722 4.740 -0.008 0.000 0.266 92 N C -1.129 174.340 175.510 -0.069 0.000 1.209 92 N CA 0.306 53.287 53.050 -0.115 0.000 0.929 92 N CB 0.374 38.776 38.487 -0.141 0.000 1.063 92 N HN 0.475 nan 8.380 nan 0.000 0.472 93 Y N 1.272 121.425 120.300 -0.244 0.000 2.364 93 Y HA 0.612 5.157 4.550 -0.007 0.000 0.340 93 Y C 0.451 176.186 175.900 -0.275 0.000 0.975 93 Y CA -0.286 57.660 58.100 -0.257 0.000 1.089 93 Y CB 1.023 39.272 38.460 -0.351 0.000 1.192 93 Y HN 0.589 nan 8.280 nan 0.000 0.454 94 G N 2.273 110.654 108.800 -0.699 0.000 2.694 94 G HA2 0.711 4.666 3.960 -0.008 0.000 0.246 94 G HA3 0.711 4.666 3.960 -0.008 0.000 0.246 94 G C -1.930 172.571 174.900 -0.664 0.000 1.205 94 G CA -0.317 44.456 45.100 -0.546 0.000 0.891 94 G HN 1.016 nan 8.290 nan 0.000 0.515 95 A N -1.237 121.286 122.820 -0.495 0.000 2.587 95 A HA 0.736 5.051 4.320 -0.008 0.000 0.293 95 A C -1.850 175.517 177.584 -0.361 0.000 1.087 95 A CA -0.592 51.165 52.037 -0.468 0.000 0.692 95 A CB 1.237 20.032 19.000 -0.342 0.000 1.291 95 A HN 0.674 nan 8.150 nan 0.000 0.407 96 F N 2.166 121.936 119.950 -0.300 0.000 2.420 96 F HA 0.453 4.975 4.527 -0.007 0.000 0.352 96 F C -1.662 173.984 175.800 -0.257 0.000 1.108 96 F CA -2.398 55.426 58.000 -0.293 0.000 1.162 96 F CB 0.762 39.548 39.000 -0.356 0.000 1.118 96 F HN 0.290 nan 8.300 nan 0.000 0.510 97 P HA 0.020 nan 4.420 nan 0.000 0.272 97 P C -0.787 176.350 177.300 -0.271 0.000 1.240 97 P CA -0.055 62.964 63.100 -0.136 0.000 0.791 97 P CB 0.581 32.191 31.700 -0.150 0.000 0.978 98 Q N -2.549 116.939 119.800 -0.520 0.000 2.475 98 Q HA -0.152 4.184 4.340 -0.008 0.000 0.280 98 Q C -0.052 175.651 176.000 -0.495 0.000 1.234 98 Q CA 1.016 55.947 55.803 -1.454 0.000 0.873 98 Q CB -2.650 25.260 28.738 -1.380 0.000 1.256 98 Q HN 0.807 nan 8.270 nan 0.000 0.475 99 T N -3.813 110.738 114.554 -0.006 0.000 2.883 99 T HA 0.736 5.082 4.350 -0.008 0.000 0.296 99 T C -1.520 173.545 174.700 0.609 0.000 1.117 99 T CA -0.818 61.485 62.100 0.338 0.000 1.006 99 T CB 2.415 71.406 68.868 0.206 0.000 1.191 99 T HN 0.314 nan 8.240 nan 0.000 0.508 100 W N 1.096 122.612 121.300 0.359 0.000 3.615 100 W HA 0.426 5.081 4.660 -0.008 0.000 0.319 100 W C -1.440 175.241 176.519 0.270 0.000 1.172 100 W CA -0.858 56.698 57.345 0.351 0.000 1.240 100 W CB 1.583 31.306 29.460 0.439 0.000 1.313 100 W HN 0.724 nan 8.180 nan 0.000 0.487 101 E N 3.659 123.919 120.200 0.100 0.000 1.932 101 E HA 0.011 4.356 4.350 -0.008 0.000 0.275 101 E C -0.244 176.122 176.600 -0.390 0.000 1.159 101 E CA -0.049 56.328 56.400 -0.039 0.000 0.905 101 E CB 0.552 30.220 29.700 -0.054 0.000 1.059 101 E HN 0.276 nan 8.360 nan 0.000 0.400 102 D N 4.498 124.726 120.400 -0.286 0.000 2.451 102 D HA -0.030 4.605 4.640 -0.008 0.000 0.254 102 D C -1.481 174.610 176.300 -0.349 0.000 1.204 102 D CA -1.653 51.948 54.000 -0.665 0.000 0.896 102 D CB 0.999 41.631 40.800 -0.280 0.000 1.136 102 D HN 0.137 nan 8.370 nan 0.000 0.499 103 P HA 0.021 nan 4.420 nan 0.000 0.249 103 P C 0.204 177.449 177.300 -0.092 0.000 1.229 103 P CA 0.208 63.192 63.100 -0.193 0.000 0.788 103 P CB 0.485 32.102 31.700 -0.138 0.000 1.072 104 N N -0.379 118.254 118.700 -0.113 0.000 2.280 104 N HA 0.086 4.821 4.740 -0.008 0.000 0.192 104 N C 0.171 175.665 175.510 -0.027 0.000 1.109 104 N CA 0.152 53.180 53.050 -0.036 0.000 0.855 104 N CB 1.221 39.706 38.487 -0.003 0.000 0.974 104 N HN 0.106 nan 8.380 nan 0.000 0.482 105 V N -0.362 119.531 119.914 -0.036 0.000 3.007 105 V HA 0.382 4.497 4.120 -0.008 0.000 0.311 105 V C -0.746 175.360 176.094 0.019 0.000 1.120 105 V CA -0.801 61.474 62.300 -0.041 0.000 0.980 105 V CB 2.361 34.119 31.823 -0.107 0.000 1.033 105 V HN -0.005 nan 8.190 nan 0.000 0.429 106 S N 3.160 118.874 115.700 0.023 0.000 2.499 106 S HA 0.438 4.904 4.470 -0.008 0.000 0.275 106 S C -0.618 174.032 174.600 0.084 0.000 1.257 106 S CA -0.169 58.081 58.200 0.082 0.000 1.050 106 S CB -0.220 63.003 63.200 0.039 0.000 0.937 106 S HN 0.805 nan 8.310 nan 0.000 0.490 107 H N 5.797 124.877 119.070 0.017 0.000 2.580 107 H HA 0.262 4.813 4.556 -0.008 0.000 0.322 107 H C -1.327 174.047 175.328 0.077 0.000 1.082 107 H CA -1.652 54.440 56.048 0.073 0.000 1.383 107 H CB 0.920 30.752 29.762 0.117 0.000 1.450 107 H HN 0.454 nan 8.280 nan 0.000 0.505 108 P HA -0.102 nan 4.420 nan 0.000 0.223 108 P C 0.385 177.783 177.300 0.164 0.000 1.151 108 P CA 0.882 64.063 63.100 0.135 0.000 0.787 108 P CB 0.580 32.348 31.700 0.114 0.000 0.788 109 E N -0.240 120.116 120.200 0.260 0.000 2.216 109 E HA -0.058 4.287 4.350 -0.008 0.000 0.192 109 E C 1.714 178.294 176.600 -0.034 0.000 0.988 109 E CA 1.705 58.270 56.400 0.274 0.000 0.834 109 E CB -0.677 29.416 29.700 0.655 0.000 0.772 109 E HN 0.401 nan 8.360 nan 0.000 0.479 110 T N -3.072 111.451 114.554 -0.050 0.000 2.975 110 T HA 0.151 4.496 4.350 -0.008 0.000 0.261 110 T C 0.327 174.962 174.700 -0.108 0.000 0.984 110 T CA -0.528 61.461 62.100 -0.185 0.000 0.911 110 T CB 0.280 68.986 68.868 -0.270 0.000 1.127 110 T HN -0.181 nan 8.240 nan 0.000 0.514 111 K N 1.143 121.527 120.400 -0.026 0.000 3.035 111 K HA -0.102 4.213 4.320 -0.008 0.000 0.262 111 K C -0.014 176.573 176.600 -0.021 0.000 1.024 111 K CA 0.875 57.156 56.287 -0.009 0.000 0.748 111 K CB -2.591 29.893 32.500 -0.026 0.000 1.247 111 K HN 0.868 nan 8.250 nan 0.000 0.482 112 A N -0.537 122.274 122.820 -0.015 0.000 2.539 112 A HA 0.680 4.995 4.320 -0.008 0.000 0.296 112 A C 0.230 177.820 177.584 0.009 0.000 1.073 112 A CA -0.344 51.669 52.037 -0.039 0.000 0.700 112 A CB 1.640 20.573 19.000 -0.112 0.000 1.296 112 A HN 0.437 nan 8.150 nan 0.000 0.405 113 V N 0.281 120.196 119.914 0.003 0.000 3.096 113 V HA 0.644 4.759 4.120 -0.008 0.000 0.306 113 V C 0.877 176.899 176.094 -0.120 0.000 1.088 113 V CA 0.142 62.464 62.300 0.035 0.000 1.129 113 V CB 0.307 32.130 31.823 0.000 0.000 1.014 113 V HN 1.555 nan 8.190 nan 0.000 0.486 114 G N 1.516 110.232 108.800 -0.140 0.000 2.569 114 G HA2 0.257 4.212 3.960 -0.008 0.000 0.249 114 G HA3 0.257 4.212 3.960 -0.008 0.000 0.249 114 G C 0.474 175.265 174.900 -0.181 0.000 1.216 114 G CA 0.318 45.239 45.100 -0.297 0.000 0.845 114 G HN 1.134 nan 8.290 nan 0.000 0.568 115 D N -0.886 119.421 120.400 -0.155 0.000 2.352 115 D HA -0.110 4.526 4.640 -0.008 0.000 0.232 115 D C 0.983 177.275 176.300 -0.015 0.000 1.055 115 D CA 0.184 54.139 54.000 -0.074 0.000 0.891 115 D CB -0.462 40.306 40.800 -0.053 0.000 0.897 115 D HN 0.706 nan 8.370 nan 0.000 0.529 116 N N -0.426 118.240 118.700 -0.057 0.000 2.948 116 N HA -0.147 4.588 4.740 -0.008 0.000 0.239 116 N C -1.213 174.517 175.510 0.367 0.000 0.954 116 N CA 0.693 53.810 53.050 0.113 0.000 0.941 116 N CB -0.651 37.961 38.487 0.209 0.000 1.101 116 N HN 0.180 nan 8.380 nan 0.000 0.579 117 D N 0.259 120.783 120.400 0.206 0.000 2.299 117 D HA 0.464 5.099 4.640 -0.008 0.000 0.243 117 D C -2.333 174.087 176.300 0.200 0.000 0.982 117 D CA -1.341 52.762 54.000 0.172 0.000 0.924 117 D CB 1.134 41.959 40.800 0.041 0.000 1.238 117 D HN -0.017 nan 8.370 nan 0.000 0.484 118 P HA -0.049 nan 4.420 nan 0.000 0.268 118 P C 0.189 177.479 177.300 -0.017 0.000 1.189 118 P CA 0.115 63.221 63.100 0.011 0.000 0.771 118 P CB 0.516 32.072 31.700 -0.240 0.000 0.822 119 I N 2.668 123.243 120.570 0.008 0.000 2.710 119 I HA -0.052 4.114 4.170 -0.008 0.000 0.286 119 I C 0.301 176.259 176.117 -0.264 0.000 1.181 119 I CA 0.380 61.640 61.300 -0.066 0.000 1.430 119 I CB 0.242 38.230 38.000 -0.020 0.000 1.367 119 I HN 0.270 nan 8.210 nan 0.000 0.577 120 D N 6.858 127.085 120.400 -0.289 0.000 2.264 120 D HA 0.354 4.989 4.640 -0.008 0.000 0.249 120 D C -0.673 175.257 176.300 -0.617 0.000 1.070 120 D CA -0.077 53.633 54.000 -0.484 0.000 0.912 120 D CB 2.004 42.581 40.800 -0.372 0.000 1.193 120 D HN 0.143 nan 8.370 nan 0.000 0.427 121 V N 2.264 121.701 119.914 -0.796 0.000 2.577 121 V HA 0.284 4.399 4.120 -0.008 0.000 0.303 121 V C -0.116 175.609 176.094 -0.615 0.000 1.042 121 V CA -0.802 61.036 62.300 -0.771 0.000 0.872 121 V CB 1.786 32.998 31.823 -1.018 0.000 0.998 121 V HN 0.317 nan 8.190 nan 0.000 0.423 122 L N 4.211 125.147 121.223 -0.479 0.000 2.264 122 L HA 0.570 4.905 4.340 -0.008 0.000 0.287 122 L C 0.145 176.825 176.870 -0.316 0.000 1.039 122 L CA -0.178 54.414 54.840 -0.414 0.000 0.829 122 L CB 1.162 42.819 42.059 -0.670 0.000 1.211 122 L HN 0.595 nan 8.230 nan 0.000 0.427 123 E N 4.791 124.859 120.200 -0.220 0.000 2.134 123 E HA 0.192 4.537 4.350 -0.008 0.000 0.278 123 E C 0.348 176.865 176.600 -0.139 0.000 0.959 123 E CA -0.397 55.897 56.400 -0.176 0.000 0.783 123 E CB 1.863 31.467 29.700 -0.160 0.000 1.095 123 E HN 0.722 nan 8.360 nan 0.000 0.399 124 I N 1.553 122.016 120.570 -0.177 0.000 3.928 124 I HA 0.400 4.565 4.170 -0.008 0.000 0.335 124 I C 0.846 176.865 176.117 -0.163 0.000 1.325 124 I CA -0.576 60.583 61.300 -0.235 0.000 1.107 124 I CB 0.431 38.138 38.000 -0.488 0.000 1.014 124 I HN 0.295 nan 8.210 nan 0.000 0.400 125 G N 1.993 110.754 108.800 -0.064 0.000 2.684 125 G HA2 0.096 4.051 3.960 -0.008 0.000 0.255 125 G HA3 0.096 4.051 3.960 -0.008 0.000 0.255 125 G C 0.772 175.709 174.900 0.062 0.000 1.219 125 G CA 0.257 45.389 45.100 0.053 0.000 0.901 125 G HN 0.616 nan 8.290 nan 0.000 0.548 126 E N -1.061 119.197 120.200 0.097 0.000 2.072 126 E HA -0.057 4.288 4.350 -0.008 0.000 0.190 126 E C 0.634 177.254 176.600 0.033 0.000 0.982 126 E CA 0.921 57.368 56.400 0.079 0.000 0.803 126 E CB -0.334 29.419 29.700 0.088 0.000 0.755 126 E HN 0.256 nan 8.360 nan 0.000 0.453 127 T N 2.201 116.772 114.554 0.027 0.000 2.851 127 T HA 0.265 4.610 4.350 -0.008 0.000 0.298 127 T C 0.331 175.026 174.700 -0.009 0.000 0.977 127 T CA -0.363 61.754 62.100 0.027 0.000 1.126 127 T CB 0.697 69.589 68.868 0.040 0.000 0.916 127 T HN 0.094 nan 8.240 nan 0.000 0.529 128 I N 3.122 123.694 120.570 0.003 0.000 2.533 128 I HA 0.263 4.428 4.170 -0.008 0.000 0.284 128 I C 1.063 177.194 176.117 0.024 0.000 1.109 128 I CA -0.353 60.935 61.300 -0.020 0.000 1.412 128 I CB 0.394 38.412 38.000 0.029 0.000 1.396 128 I HN 0.682 nan 8.210 nan 0.000 0.543 129 A N 7.081 129.890 122.820 -0.019 0.000 2.249 129 A HA 0.611 4.927 4.320 -0.008 0.000 0.281 129 A C -0.757 176.865 177.584 0.063 0.000 1.127 129 A CA -0.139 51.884 52.037 -0.024 0.000 0.833 129 A CB 0.501 19.423 19.000 -0.131 0.000 1.140 129 A HN 0.696 nan 8.150 nan 0.000 0.502 130 Y N -2.850 117.442 120.300 -0.013 0.000 2.536 130 Y HA 0.656 5.201 4.550 -0.008 0.000 0.347 130 Y C -0.049 175.850 175.900 -0.002 0.000 1.000 130 Y CA -1.001 57.101 58.100 0.003 0.000 1.051 130 Y CB 0.429 38.902 38.460 0.022 0.000 1.259 130 Y HN 0.440 nan 8.280 nan 0.000 0.468 131 T N 2.635 117.287 114.554 0.165 0.000 2.853 131 T HA 0.385 4.730 4.350 -0.008 0.000 0.298 131 T C 1.137 175.895 174.700 0.097 0.000 0.978 131 T CA 1.430 63.580 62.100 0.082 0.000 1.152 131 T CB 0.131 69.092 68.868 0.155 0.000 0.914 131 T HN 1.489 nan 8.240 nan 0.000 0.539 132 G N 2.805 111.582 108.800 -0.038 0.000 2.199 132 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.254 132 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.254 132 G C 0.177 175.013 174.900 -0.107 0.000 0.982 132 G CA 0.227 45.306 45.100 -0.036 0.000 0.632 132 G HN 0.817 nan 8.290 nan 0.000 0.529 133 Q N 0.420 119.979 119.800 -0.401 0.000 2.315 133 Q HA 0.375 4.710 4.340 -0.008 0.000 0.289 133 Q C -0.037 175.779 176.000 -0.308 0.000 1.044 133 Q CA 0.213 55.635 55.803 -0.634 0.000 0.920 133 Q CB 0.600 28.594 28.738 -1.239 0.000 1.214 133 Q HN 0.312 nan 8.270 nan 0.000 0.392 134 V N 5.853 125.660 119.914 -0.179 0.000 2.328 134 V HA 0.300 4.415 4.120 -0.008 0.000 0.278 134 V C -0.283 175.770 176.094 -0.068 0.000 1.021 134 V CA -0.434 61.776 62.300 -0.152 0.000 0.838 134 V CB 0.918 32.607 31.823 -0.225 0.000 0.999 134 V HN 0.779 nan 8.190 nan 0.000 0.447 135 K N 3.748 124.099 120.400 -0.081 0.000 2.295 135 K HA 0.855 5.170 4.320 -0.008 0.000 0.239 135 K C -1.087 175.516 176.600 0.006 0.000 0.991 135 K CA -1.156 55.112 56.287 -0.032 0.000 0.845 135 K CB 1.856 34.321 32.500 -0.058 0.000 1.197 135 K HN 0.307 nan 8.250 nan 0.000 0.441 136 Q N 0.939 120.753 119.800 0.023 0.000 2.307 136 Q HA 0.416 4.752 4.340 -0.008 0.000 0.262 136 Q C -0.913 175.116 176.000 0.048 0.000 0.961 136 Q CA -0.754 55.072 55.803 0.037 0.000 0.882 136 Q CB 2.050 30.804 28.738 0.027 0.000 1.264 136 Q HN 0.567 nan 8.270 nan 0.000 0.446 137 V N -0.845 119.125 119.914 0.094 0.000 3.040 137 V HA 0.765 4.881 4.120 -0.008 0.000 0.312 137 V C -1.106 175.088 176.094 0.167 0.000 1.115 137 V CA -1.200 61.171 62.300 0.118 0.000 0.998 137 V CB 2.129 34.038 31.823 0.143 0.000 1.042 137 V HN 0.746 nan 8.190 nan 0.000 0.433 138 K N 2.744 123.224 120.400 0.134 0.000 2.164 138 K HA 0.873 5.189 4.320 -0.008 0.000 0.258 138 K C -0.241 176.470 176.600 0.186 0.000 0.951 138 K CA -0.224 56.159 56.287 0.159 0.000 0.844 138 K CB 2.113 34.661 32.500 0.080 0.000 1.099 138 K HN 1.229 nan 8.250 nan 0.000 0.435 139 A N 3.712 126.688 122.820 0.261 0.000 2.363 139 A HA 0.355 4.671 4.320 -0.008 0.000 0.270 139 A C 0.524 178.166 177.584 0.097 0.000 1.121 139 A CA -0.760 51.377 52.037 0.166 0.000 0.800 139 A CB 0.037 19.148 19.000 0.184 0.000 1.052 139 A HN 0.885 nan 8.150 nan 0.000 0.493 140 L N 1.779 123.027 121.223 0.041 0.000 2.717 140 L HA 0.454 4.790 4.340 -0.008 0.000 0.239 140 L C 1.093 177.974 176.870 0.018 0.000 1.086 140 L CA 0.614 55.471 54.840 0.028 0.000 0.897 140 L CB 0.284 42.348 42.059 0.008 0.000 1.214 140 L HN 0.897 nan 8.230 nan 0.000 0.508 141 G N -0.065 108.736 108.800 0.002 0.000 2.321 141 G HA2 0.462 4.417 3.960 -0.008 0.000 0.296 141 G HA3 0.462 4.417 3.960 -0.008 0.000 0.296 141 G C -2.203 172.691 174.900 -0.009 0.000 1.287 141 G CA -0.359 44.741 45.100 -0.000 0.000 0.846 141 G HN -0.134 nan 8.290 nan 0.000 0.508 142 I N -0.524 120.054 120.570 0.013 0.000 2.787 142 I HA 0.634 4.799 4.170 -0.008 0.000 0.294 142 I C -1.148 175.064 176.117 0.158 0.000 1.365 142 I CA -1.080 60.266 61.300 0.077 0.000 1.029 142 I CB 2.098 40.149 38.000 0.086 0.000 1.313 142 I HN 0.615 nan 8.210 nan 0.000 0.431 143 M N 5.871 125.610 119.600 0.232 0.000 2.528 143 M HA 0.585 5.061 4.480 -0.008 0.000 0.321 143 M C -0.408 176.122 176.300 0.384 0.000 1.153 143 M CA -0.698 54.772 55.300 0.283 0.000 0.951 143 M CB 2.116 34.841 32.600 0.208 0.000 1.705 143 M HN 0.613 nan 8.290 nan 0.000 0.451 144 A N 3.280 126.278 122.820 0.296 0.000 2.880 144 A HA 0.518 4.834 4.320 -0.008 0.000 0.328 144 A C -0.817 176.629 177.584 -0.229 0.000 1.440 144 A CA -0.498 51.368 52.037 -0.285 0.000 1.068 144 A CB -0.264 18.460 19.000 -0.460 0.000 1.163 144 A HN 0.731 nan 8.150 nan 0.000 0.510 145 L N 2.685 123.670 121.223 -0.396 0.000 2.380 145 L HA 0.348 4.683 4.340 -0.008 0.000 0.273 145 L C -0.543 175.988 176.870 -0.565 0.000 1.138 145 L CA -0.105 54.251 54.840 -0.808 0.000 0.832 145 L CB 0.627 42.214 42.059 -0.786 0.000 1.124 145 L HN 0.433 nan 8.230 nan 0.000 0.454 146 L N 4.868 125.788 121.223 -0.505 0.000 2.264 146 L HA 0.312 4.647 4.340 -0.008 0.000 0.287 146 L C -0.638 176.072 176.870 -0.267 0.000 1.039 146 L CA -0.194 54.443 54.840 -0.338 0.000 0.829 146 L CB 0.642 42.543 42.059 -0.264 0.000 1.211 146 L HN 0.630 nan 8.230 nan 0.000 0.427 147 D N 4.341 124.619 120.400 -0.205 0.000 2.412 147 D HA 0.159 4.794 4.640 -0.008 0.000 0.224 147 D C 0.339 176.583 176.300 -0.093 0.000 1.093 147 D CA -0.029 53.906 54.000 -0.110 0.000 0.850 147 D CB 0.596 41.372 40.800 -0.040 0.000 1.046 147 D HN 0.533 nan 8.370 nan 0.000 0.507 148 E N 2.483 122.627 120.200 -0.093 0.000 2.328 148 E HA -0.258 4.088 4.350 -0.008 0.000 0.233 148 E C 0.835 177.382 176.600 -0.088 0.000 1.219 148 E CA 0.546 56.894 56.400 -0.086 0.000 0.717 148 E CB -1.457 28.199 29.700 -0.074 0.000 1.210 148 E HN 0.904 nan 8.360 nan 0.000 0.381 149 G N -0.056 108.680 108.800 -0.107 0.000 2.159 149 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.256 149 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.256 149 G C -0.054 174.773 174.900 -0.122 0.000 0.977 149 G CA 0.674 45.710 45.100 -0.107 0.000 0.652 149 G HN 0.402 nan 8.290 nan 0.000 0.531 150 E N 0.403 120.518 120.200 -0.141 0.000 2.212 150 E HA 0.482 4.827 4.350 -0.008 0.000 0.268 150 E C -0.170 176.285 176.600 -0.241 0.000 0.902 150 E CA -0.631 55.672 56.400 -0.162 0.000 0.779 150 E CB 1.180 30.805 29.700 -0.124 0.000 1.172 150 E HN 0.082 nan 8.360 nan 0.000 0.409 151 T N 2.067 116.434 114.554 -0.312 0.000 2.831 151 T HA 0.007 4.352 4.350 -0.008 0.000 0.291 151 T C -0.236 174.235 174.700 -0.383 0.000 0.981 151 T CA 0.661 62.490 62.100 -0.452 0.000 1.174 151 T CB -0.085 68.406 68.868 -0.629 0.000 0.929 151 T HN 0.386 nan 8.240 nan 0.000 0.532 152 D N 2.994 123.149 120.400 -0.408 0.000 2.968 152 D HA 0.195 4.830 4.640 -0.008 0.000 0.301 152 D C -0.734 175.440 176.300 -0.210 0.000 1.226 152 D CA -0.608 53.249 54.000 -0.239 0.000 0.746 152 D CB 0.027 40.711 40.800 -0.192 0.000 1.278 152 D HN 0.492 nan 8.370 nan 0.000 0.544 153 W N 2.028 123.248 121.300 -0.132 0.000 2.274 153 W HA 0.163 4.818 4.660 -0.008 0.000 0.345 153 W C 0.829 177.242 176.519 -0.177 0.000 1.265 153 W CA -0.056 57.231 57.345 -0.097 0.000 1.293 153 W CB 0.648 30.085 29.460 -0.038 0.000 1.175 153 W HN -0.122 nan 8.180 nan 0.000 0.577 154 K N 3.005 123.451 120.400 0.077 0.000 2.483 154 K HA 0.362 4.677 4.320 -0.008 0.000 0.256 154 K C -0.961 175.572 176.600 -0.113 0.000 0.961 154 K CA -0.929 55.270 56.287 -0.146 0.000 0.873 154 K CB 1.218 33.530 32.500 -0.313 0.000 1.107 154 K HN 0.189 nan 8.250 nan 0.000 0.432 155 V N 4.425 124.206 119.914 -0.221 0.000 2.530 155 V HA 0.213 4.328 4.120 -0.008 0.000 0.282 155 V C 0.595 176.535 176.094 -0.258 0.000 1.048 155 V CA -0.597 61.571 62.300 -0.221 0.000 0.997 155 V CB 0.761 32.386 31.823 -0.331 0.000 0.987 155 V HN 0.481 nan 8.190 nan 0.000 0.477 156 I N 4.548 125.013 120.570 -0.175 0.000 2.325 156 I HA 0.680 4.845 4.170 -0.008 0.000 0.291 156 I C 0.405 176.438 176.117 -0.140 0.000 1.019 156 I CA 0.121 61.311 61.300 -0.183 0.000 1.302 156 I CB 0.743 38.663 38.000 -0.134 0.000 1.401 156 I HN 0.743 nan 8.210 nan 0.000 0.485 157 A N 6.781 129.504 122.820 -0.161 0.000 2.566 157 A HA 0.890 5.206 4.320 -0.008 0.000 0.292 157 A C -1.364 176.163 177.584 -0.094 0.000 1.112 157 A CA -0.541 51.445 52.037 -0.086 0.000 0.707 157 A CB 2.295 21.255 19.000 -0.067 0.000 1.302 157 A HN 0.569 nan 8.150 nan 0.000 0.409 158 I N 0.388 120.938 120.570 -0.034 0.000 2.619 158 I HA 0.381 4.547 4.170 -0.008 0.000 0.292 158 I C -0.768 175.351 176.117 0.003 0.000 1.100 158 I CA -0.269 61.011 61.300 -0.033 0.000 1.043 158 I CB 1.864 39.854 38.000 -0.016 0.000 1.239 158 I HN 0.699 nan 8.210 nan 0.000 0.420 159 D N 6.366 126.762 120.400 -0.006 0.000 2.533 159 D HA -0.011 4.624 4.640 -0.008 0.000 0.236 159 D C 1.485 177.795 176.300 0.016 0.000 1.137 159 D CA 0.399 54.403 54.000 0.006 0.000 0.867 159 D CB 0.817 41.616 40.800 -0.002 0.000 1.170 159 D HN 0.579 nan 8.370 nan 0.000 0.474 160 I N 1.147 121.729 120.570 0.020 0.000 2.756 160 I HA -0.143 4.022 4.170 -0.008 0.000 0.262 160 I C 1.004 177.128 176.117 0.013 0.000 1.225 160 I CA 0.542 61.851 61.300 0.016 0.000 1.472 160 I CB -0.177 37.831 38.000 0.013 0.000 1.094 160 I HN 0.096 nan 8.210 nan 0.000 0.454 161 N N 1.179 119.888 118.700 0.016 0.000 2.467 161 N HA -0.020 4.715 4.740 -0.008 0.000 0.184 161 N C 0.344 175.865 175.510 0.018 0.000 1.106 161 N CA 0.380 53.440 53.050 0.017 0.000 0.892 161 N CB -0.361 38.139 38.487 0.022 0.000 0.969 161 N HN 0.526 nan 8.380 nan 0.000 0.454 162 D N 1.422 121.834 120.400 0.020 0.000 2.443 162 D HA -0.011 4.624 4.640 -0.008 0.000 0.239 162 D C -1.450 174.858 176.300 0.014 0.000 1.136 162 D CA -1.363 52.654 54.000 0.027 0.000 0.879 162 D CB 1.800 42.628 40.800 0.046 0.000 1.195 162 D HN -0.012 nan 8.370 nan 0.000 0.443 163 P HA -0.099 nan 4.420 nan 0.000 0.217 163 P C 1.293 178.570 177.300 -0.038 0.000 1.148 163 P CA 0.901 63.996 63.100 -0.009 0.000 0.828 163 P CB 0.209 31.906 31.700 -0.005 0.000 0.783 164 L N -2.036 119.160 121.223 -0.045 0.000 2.558 164 L HA 0.124 4.460 4.340 -0.008 0.000 0.225 164 L C 2.248 179.060 176.870 -0.095 0.000 1.128 164 L CA 0.257 55.025 54.840 -0.120 0.000 0.868 164 L CB -0.653 41.320 42.059 -0.144 0.000 1.006 164 L HN -0.066 nan 8.230 nan 0.000 0.454 165 A N 1.403 124.205 122.820 -0.030 0.000 1.917 165 A HA -0.156 4.159 4.320 -0.008 0.000 0.219 165 A C -0.202 177.366 177.584 -0.028 0.000 1.182 165 A CA 1.698 53.727 52.037 -0.012 0.000 0.633 165 A CB -1.678 17.323 19.000 0.002 0.000 0.819 165 A HN 0.273 nan 8.150 nan 0.000 0.448 166 P HA -0.114 nan 4.420 nan 0.000 0.221 166 P C 0.906 178.180 177.300 -0.042 0.000 1.145 166 P CA 1.340 64.420 63.100 -0.032 0.000 0.795 166 P CB -0.024 31.658 31.700 -0.029 0.000 0.775 167 K N -1.481 118.858 120.400 -0.101 0.000 2.393 167 K HA 0.130 4.445 4.320 -0.008 0.000 0.193 167 K C 0.226 176.787 176.600 -0.066 0.000 1.026 167 K CA 0.190 56.400 56.287 -0.128 0.000 1.064 167 K CB 0.259 32.540 32.500 -0.365 0.000 0.833 167 K HN 0.106 nan 8.250 nan 0.000 0.521 168 L N 1.945 123.147 121.223 -0.035 0.000 2.295 168 L HA 0.239 4.575 4.340 -0.008 0.000 0.281 168 L C 0.061 176.962 176.870 0.050 0.000 1.018 168 L CA 0.076 54.946 54.840 0.049 0.000 0.841 168 L CB 1.167 43.268 42.059 0.071 0.000 1.218 168 L HN 0.164 nan 8.230 nan 0.000 0.424 169 N N 0.815 119.554 118.700 0.065 0.000 2.297 169 N HA 0.098 4.833 4.740 -0.008 0.000 0.208 169 N C -0.187 175.356 175.510 0.055 0.000 1.176 169 N CA 0.004 53.085 53.050 0.052 0.000 0.882 169 N CB 1.821 40.334 38.487 0.044 0.000 1.134 169 N HN 0.525 nan 8.380 nan 0.000 0.489 170 D N -0.490 119.949 120.400 0.064 0.000 2.626 170 D HA 0.214 4.850 4.640 -0.008 0.000 0.278 170 D C 0.632 176.967 176.300 0.059 0.000 1.211 170 D CA -0.666 53.367 54.000 0.055 0.000 0.903 170 D CB 1.806 42.635 40.800 0.048 0.000 1.408 170 D HN -0.255 nan 8.370 nan 0.000 0.454 171 I N 1.452 122.047 120.570 0.041 0.000 2.361 171 I HA -0.167 3.999 4.170 -0.008 0.000 0.251 171 I C 1.551 177.698 176.117 0.050 0.000 1.133 171 I CA 1.776 63.096 61.300 0.033 0.000 1.413 171 I CB -0.186 37.818 38.000 0.007 0.000 1.073 171 I HN 0.377 nan 8.210 nan 0.000 0.424 172 E N 0.475 120.705 120.200 0.050 0.000 2.204 172 E HA -0.205 4.141 4.350 -0.008 0.000 0.195 172 E C 1.776 178.430 176.600 0.091 0.000 0.990 172 E CA 1.365 57.798 56.400 0.055 0.000 0.821 172 E CB -0.344 29.380 29.700 0.041 0.000 0.750 172 E HN 0.523 nan 8.360 nan 0.000 0.477 173 D N -0.169 120.311 120.400 0.132 0.000 2.219 173 D HA -0.087 4.548 4.640 -0.008 0.000 0.205 173 D C 1.884 178.378 176.300 0.323 0.000 0.970 173 D CA 0.602 54.743 54.000 0.236 0.000 0.851 173 D CB -0.041 40.911 40.800 0.253 0.000 0.943 173 D HN 0.076 nan 8.370 nan 0.000 0.488 174 V N 1.078 121.134 119.914 0.237 0.000 2.343 174 V HA -0.230 3.885 4.120 -0.008 0.000 0.247 174 V C 2.453 178.723 176.094 0.293 0.000 1.051 174 V CA 1.611 64.080 62.300 0.281 0.000 1.036 174 V CB -0.398 31.476 31.823 0.084 0.000 0.654 174 V HN 0.066 nan 8.190 nan 0.000 0.451 175 E N 0.457 120.754 120.200 0.161 0.000 2.150 175 E HA -0.210 4.136 4.350 -0.008 0.000 0.193 175 E C 2.164 178.805 176.600 0.069 0.000 0.985 175 E CA 1.426 57.893 56.400 0.111 0.000 0.814 175 E CB -0.248 29.486 29.700 0.058 0.000 0.752 175 E HN 0.591 nan 8.360 nan 0.000 0.466 176 K N -1.187 119.231 120.400 0.030 0.000 2.025 176 K HA -0.148 4.167 4.320 -0.008 0.000 0.207 176 K C 1.434 177.860 176.600 -0.291 0.000 1.049 176 K CA 1.433 57.617 56.287 -0.171 0.000 0.933 176 K CB -0.195 32.133 32.500 -0.288 0.000 0.714 176 K HN 0.193 nan 8.250 nan 0.000 0.438 177 Y N -1.351 118.977 120.300 0.046 0.000 2.510 177 Y HA 0.149 4.694 4.550 -0.008 0.000 0.273 177 Y C 0.121 175.801 175.900 -0.367 0.000 1.119 177 Y CA 0.093 58.099 58.100 -0.156 0.000 1.286 177 Y CB 0.630 38.962 38.460 -0.214 0.000 1.061 177 Y HN -0.066 nan 8.280 nan 0.000 0.542 178 F N 1.183 121.217 119.950 0.139 0.000 2.577 178 F HA 0.361 4.883 4.527 -0.008 0.000 0.342 178 F C -2.569 173.271 175.800 0.067 0.000 1.479 178 F CA -2.988 55.073 58.000 0.102 0.000 1.110 178 F CB 0.243 39.304 39.000 0.101 0.000 1.306 178 F HN -0.207 nan 8.300 nan 0.000 0.554 179 P HA 0.172 nan 4.420 nan 0.000 0.267 179 P C 0.966 178.332 177.300 0.110 0.000 1.209 179 P CA 1.169 64.328 63.100 0.098 0.000 0.763 179 P CB 1.340 33.064 31.700 0.041 0.000 0.816 180 G N 2.493 111.353 108.800 0.100 0.000 2.234 180 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.235 180 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.235 180 G C 0.626 175.596 174.900 0.118 0.000 0.997 180 G CA 0.248 45.406 45.100 0.097 0.000 0.623 180 G HN 0.539 nan 8.290 nan 0.000 0.514 181 L N 1.073 122.384 121.223 0.146 0.000 2.056 181 L HA 0.303 4.638 4.340 -0.008 0.000 0.207 181 L C 2.717 179.657 176.870 0.117 0.000 1.078 181 L CA 2.510 57.436 54.840 0.143 0.000 0.749 181 L CB -0.479 41.677 42.059 0.163 0.000 0.901 181 L HN 0.414 nan 8.230 nan 0.000 0.433 182 L N -0.798 120.478 121.223 0.088 0.000 2.046 182 L HA -0.198 4.138 4.340 -0.008 0.000 0.208 182 L C 2.793 179.688 176.870 0.041 0.000 1.077 182 L CA 1.453 56.324 54.840 0.051 0.000 0.747 182 L CB -0.562 41.508 42.059 0.018 0.000 0.896 182 L HN 0.297 nan 8.230 nan 0.000 0.432 183 R N 0.290 120.819 120.500 0.049 0.000 2.081 183 R HA -0.169 4.166 4.340 -0.008 0.000 0.235 183 R C 2.321 178.673 176.300 0.086 0.000 1.131 183 R CA 1.404 57.531 56.100 0.045 0.000 0.960 183 R CB -0.202 30.128 30.300 0.050 0.000 0.856 183 R HN 0.346 nan 8.270 nan 0.000 0.436 184 A N -0.230 122.666 122.820 0.126 0.000 1.969 184 A HA -0.111 4.204 4.320 -0.008 0.000 0.218 184 A C 2.099 179.765 177.584 0.137 0.000 1.169 184 A CA 1.875 54.020 52.037 0.180 0.000 0.635 184 A CB -0.664 18.479 19.000 0.239 0.000 0.810 184 A HN 0.414 nan 8.150 nan 0.000 0.445 185 T N 0.369 115.022 114.554 0.165 0.000 2.746 185 T HA -0.160 4.186 4.350 -0.008 0.000 0.267 185 T C 2.017 176.931 174.700 0.356 0.000 1.039 185 T CA 1.270 63.546 62.100 0.293 0.000 1.142 185 T CB -0.433 68.611 68.868 0.294 0.000 0.866 185 T HN 0.674 nan 8.240 nan 0.000 0.444 186 N N 1.134 119.914 118.700 0.133 0.000 2.069 186 N HA -0.194 4.541 4.740 -0.008 0.000 0.191 186 N C 1.974 177.639 175.510 0.259 0.000 1.031 186 N CA 1.739 54.794 53.050 0.008 0.000 0.852 186 N CB -0.142 38.213 38.487 -0.219 0.000 1.018 186 N HN 0.578 nan 8.380 nan 0.000 0.423 187 E N -0.542 119.770 120.200 0.186 0.000 2.051 187 E HA -0.210 4.135 4.350 -0.008 0.000 0.192 187 E C 1.975 178.669 176.600 0.157 0.000 0.991 187 E CA 1.106 57.611 56.400 0.176 0.000 0.799 187 E CB -0.426 29.377 29.700 0.173 0.000 0.748 187 E HN 0.494 nan 8.360 nan 0.000 0.449 188 W N 0.071 121.295 121.300 -0.127 0.000 2.333 188 W HA -0.219 4.435 4.660 -0.009 0.000 0.316 188 W C 1.809 178.165 176.519 -0.271 0.000 1.215 188 W CA 1.822 58.943 57.345 -0.373 0.000 1.278 188 W CB -0.398 28.668 29.460 -0.658 0.000 1.154 188 W HN 0.103 nan 8.180 nan 0.000 0.486 189 F N 0.175 120.398 119.950 0.454 0.000 2.407 189 F HA -0.021 4.502 4.527 -0.007 0.000 0.299 189 F C 2.361 178.334 175.800 0.287 0.000 1.097 189 F CA 1.377 59.606 58.000 0.381 0.000 1.422 189 F CB -0.722 38.500 39.000 0.370 0.000 1.067 189 F HN -0.214 nan 8.300 nan 0.000 0.539 190 R N 0.417 121.152 120.500 0.391 0.000 2.066 190 R HA -0.076 4.259 4.340 -0.008 0.000 0.232 190 R C 2.112 178.452 176.300 0.067 0.000 1.131 190 R CA 1.851 58.079 56.100 0.215 0.000 0.955 190 R CB -0.382 30.052 30.300 0.223 0.000 0.851 190 R HN 0.426 nan 8.270 nan 0.000 0.432 191 I N -1.970 118.596 120.570 -0.007 0.000 4.070 191 I HA 0.066 4.231 4.170 -0.008 0.000 0.328 191 I C 1.637 177.595 176.117 -0.265 0.000 1.298 191 I CA -0.079 61.148 61.300 -0.121 0.000 1.173 191 I CB -0.032 37.915 38.000 -0.089 0.000 1.051 191 I HN 0.047 nan 8.210 nan 0.000 0.409 192 Y N 2.143 122.085 120.300 -0.597 0.000 2.403 192 Y HA 0.096 4.641 4.550 -0.009 0.000 0.291 192 Y C 1.689 177.273 175.900 -0.525 0.000 1.143 192 Y CA 0.861 58.455 58.100 -0.843 0.000 1.257 192 Y CB -0.758 36.706 38.460 -1.660 0.000 0.984 192 Y HN 0.060 nan 8.280 nan 0.000 0.550 193 K N 0.078 119.967 120.400 -0.852 0.000 2.358 193 K HA 0.154 4.469 4.320 -0.008 0.000 0.197 193 K C 1.342 177.699 176.600 -0.405 0.000 1.025 193 K CA -0.061 55.826 56.287 -0.668 0.000 1.104 193 K CB 0.265 32.318 32.500 -0.744 0.000 0.855 193 K HN 0.228 nan 8.250 nan 0.000 0.531 194 I N 1.763 122.130 120.570 -0.338 0.000 2.208 194 I HA -0.171 3.994 4.170 -0.008 0.000 0.245 194 I C -0.895 175.058 176.117 -0.274 0.000 1.097 194 I CA 1.186 62.342 61.300 -0.241 0.000 1.363 194 I CB -1.935 35.963 38.000 -0.169 0.000 1.051 194 I HN 0.007 nan 8.210 nan 0.000 0.413 195 P HA -0.082 nan 4.420 nan 0.000 0.228 195 P C 0.724 177.783 177.300 -0.402 0.000 1.151 195 P CA 1.073 63.804 63.100 -0.615 0.000 0.770 195 P CB -0.035 30.889 31.700 -1.293 0.000 0.786 196 D N -1.659 118.558 120.400 -0.304 0.000 2.349 196 D HA 0.140 4.776 4.640 -0.008 0.000 0.215 196 D C 1.614 177.826 176.300 -0.146 0.000 1.016 196 D CA 0.910 54.789 54.000 -0.202 0.000 0.870 196 D CB -0.403 40.274 40.800 -0.205 0.000 0.917 196 D HN 0.116 nan 8.370 nan 0.000 0.524 197 G N 0.422 109.133 108.800 -0.149 0.000 2.141 197 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.231 197 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.231 197 G C 0.361 175.198 174.900 -0.106 0.000 0.984 197 G CA -0.201 44.837 45.100 -0.103 0.000 0.660 197 G HN 0.129 nan 8.290 nan 0.000 0.525 198 K N 0.576 120.890 120.400 -0.144 0.000 2.087 198 K HA 0.528 4.843 4.320 -0.008 0.000 0.255 198 K C -2.196 174.326 176.600 -0.130 0.000 0.988 198 K CA -1.782 54.421 56.287 -0.141 0.000 0.915 198 K CB 0.975 33.362 32.500 -0.188 0.000 1.043 198 K HN 0.072 nan 8.250 nan 0.000 0.457 199 P HA 0.060 nan 4.420 nan 0.000 0.272 199 P C -0.432 176.806 177.300 -0.102 0.000 1.240 199 P CA -0.317 62.730 63.100 -0.089 0.000 0.791 199 P CB 0.429 32.086 31.700 -0.071 0.000 0.978 200 E N 1.213 121.369 120.200 -0.074 0.000 2.414 200 E HA -0.008 4.337 4.350 -0.008 0.000 0.263 200 E C 0.118 176.686 176.600 -0.054 0.000 1.000 200 E CA -0.166 56.200 56.400 -0.058 0.000 0.914 200 E CB 0.192 29.879 29.700 -0.022 0.000 0.948 200 E HN 0.297 nan 8.360 nan 0.000 0.444 201 N N 2.466 121.139 118.700 -0.045 0.000 2.347 201 N HA 0.148 4.884 4.740 -0.008 0.000 0.253 201 N C -0.636 174.852 175.510 -0.036 0.000 1.274 201 N CA 0.075 53.089 53.050 -0.061 0.000 0.941 201 N CB 0.772 39.219 38.487 -0.066 0.000 1.200 201 N HN 0.482 nan 8.380 nan 0.000 0.514 202 Q N -0.581 119.158 119.800 -0.101 0.000 2.456 202 Q HA 0.518 4.853 4.340 -0.008 0.000 0.283 202 Q C -1.303 174.602 176.000 -0.157 0.000 1.084 202 Q CA -0.605 55.180 55.803 -0.030 0.000 0.801 202 Q CB 1.925 30.642 28.738 -0.034 0.000 1.434 202 Q HN 0.386 nan 8.270 nan 0.000 0.419 203 F N 0.478 120.396 119.950 -0.053 0.000 2.522 203 F HA 0.661 5.183 4.527 -0.008 0.000 0.324 203 F C 0.373 176.085 175.800 -0.146 0.000 1.077 203 F CA -0.757 57.189 58.000 -0.091 0.000 0.944 203 F CB 1.512 40.495 39.000 -0.029 0.000 1.175 203 F HN 0.627 nan 8.300 nan 0.000 0.468 204 A N 1.540 124.311 122.820 -0.082 0.000 2.386 204 A HA 0.456 4.771 4.320 -0.008 0.000 0.246 204 A C -0.216 177.272 177.584 -0.160 0.000 1.089 204 A CA -0.290 51.551 52.037 -0.327 0.000 0.790 204 A CB -0.405 18.145 19.000 -0.750 0.000 1.042 204 A HN 0.864 nan 8.150 nan 0.000 0.497 205 F N -0.648 119.311 119.950 0.016 0.000 3.084 205 F HA -0.248 4.274 4.527 -0.008 0.000 0.286 205 F C 1.162 176.962 175.800 0.001 0.000 0.855 205 F CA 0.985 58.989 58.000 0.006 0.000 1.091 205 F CB -2.580 36.411 39.000 -0.015 0.000 1.177 205 F HN 0.730 nan 8.300 nan 0.000 0.542 206 S N -1.624 114.143 115.700 0.111 0.000 3.533 206 S HA -0.016 4.449 4.470 -0.008 0.000 0.347 206 S C 1.570 176.193 174.600 0.040 0.000 1.101 206 S CA 1.216 59.461 58.200 0.075 0.000 1.009 206 S CB -1.532 61.704 63.200 0.060 0.000 0.916 206 S HN 2.332 nan 8.310 nan 0.000 0.496 207 G N 0.321 109.148 108.800 0.044 0.000 2.148 207 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.254 207 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.254 207 G C -0.222 174.586 174.900 -0.152 0.000 0.981 207 G CA 0.582 45.563 45.100 -0.198 0.000 0.670 207 G HN 0.896 nan 8.290 nan 0.000 0.528 208 E N 0.583 120.782 120.200 -0.002 0.000 2.452 208 E HA 0.420 4.765 4.350 -0.008 0.000 0.261 208 E C 0.817 177.383 176.600 -0.057 0.000 0.987 208 E CA 0.175 56.556 56.400 -0.033 0.000 0.926 208 E CB 0.332 30.015 29.700 -0.029 0.000 0.934 208 E HN 0.823 nan 8.360 nan 0.000 0.452 209 A N 6.051 128.824 122.820 -0.078 0.000 2.343 209 A HA 0.167 4.482 4.320 -0.008 0.000 0.305 209 A C -0.183 177.339 177.584 -0.103 0.000 1.308 209 A CA -0.606 51.391 52.037 -0.068 0.000 0.949 209 A CB 0.289 19.256 19.000 -0.054 0.000 1.148 209 A HN 0.462 nan 8.150 nan 0.000 0.545 210 K N 1.873 122.172 120.400 -0.169 0.000 2.230 210 K HA 0.071 4.386 4.320 -0.008 0.000 0.253 210 K C 0.544 177.083 176.600 -0.100 0.000 1.008 210 K CA -0.214 55.910 56.287 -0.272 0.000 0.910 210 K CB 0.523 32.611 32.500 -0.687 0.000 0.994 210 K HN 0.917 nan 8.250 nan 0.000 0.495 211 N N 0.207 118.881 118.700 -0.043 0.000 2.366 211 N HA 0.007 4.743 4.740 -0.008 0.000 0.277 211 N C 0.740 176.285 175.510 0.058 0.000 1.275 211 N CA -0.167 52.893 53.050 0.017 0.000 0.964 211 N CB 0.419 38.920 38.487 0.024 0.000 1.167 211 N HN 0.482 nan 8.380 nan 0.000 0.568 212 K N -0.146 120.286 120.400 0.053 0.000 2.057 212 K HA -0.189 4.126 4.320 -0.008 0.000 0.207 212 K C 1.708 178.350 176.600 0.070 0.000 1.049 212 K CA 1.362 57.686 56.287 0.062 0.000 0.931 212 K CB -0.162 32.373 32.500 0.060 0.000 0.714 212 K HN 0.605 nan 8.250 nan 0.000 0.440 213 K N -0.410 120.029 120.400 0.065 0.000 2.063 213 K HA -0.233 4.082 4.320 -0.008 0.000 0.208 213 K C 2.117 178.741 176.600 0.041 0.000 1.048 213 K CA 1.638 57.953 56.287 0.047 0.000 0.928 213 K CB -0.324 32.199 32.500 0.038 0.000 0.713 213 K HN 0.195 nan 8.250 nan 0.000 0.442 214 Y N 0.678 120.946 120.300 -0.053 0.000 2.200 214 Y HA -0.154 4.392 4.550 -0.008 0.000 0.290 214 Y C 2.101 177.917 175.900 -0.140 0.000 1.137 214 Y CA 1.489 59.533 58.100 -0.092 0.000 1.163 214 Y CB -0.365 38.035 38.460 -0.101 0.000 0.988 214 Y HN 0.216 nan 8.280 nan 0.000 0.518 215 A N 0.059 122.944 122.820 0.109 0.000 1.877 215 A HA -0.174 4.141 4.320 -0.008 0.000 0.216 215 A C 2.270 179.823 177.584 -0.052 0.000 1.186 215 A CA 1.815 53.852 52.037 -0.001 0.000 0.620 215 A CB -1.146 17.862 19.000 0.014 0.000 0.822 215 A HN 0.513 nan 8.150 nan 0.000 0.443 216 L N -0.668 120.561 121.223 0.011 0.000 2.079 216 L HA -0.225 4.110 4.340 -0.008 0.000 0.210 216 L C 2.385 179.248 176.870 -0.012 0.000 1.081 216 L CA 1.796 56.668 54.840 0.053 0.000 0.752 216 L CB -0.672 41.446 42.059 0.098 0.000 0.896 216 L HN 0.402 nan 8.230 nan 0.000 0.433 217 D N 0.206 120.550 120.400 -0.094 0.000 2.117 217 D HA -0.178 4.457 4.640 -0.008 0.000 0.197 217 D C 2.114 178.306 176.300 -0.180 0.000 0.987 217 D CA 1.090 55.001 54.000 -0.148 0.000 0.829 217 D CB 0.174 40.811 40.800 -0.273 0.000 0.961 217 D HN 0.070 nan 8.370 nan 0.000 0.460 218 I N 0.516 120.912 120.570 -0.291 0.000 2.286 218 I HA -0.150 4.015 4.170 -0.008 0.000 0.245 218 I C 2.428 178.414 176.117 -0.219 0.000 1.104 218 I CA 0.698 61.763 61.300 -0.393 0.000 1.397 218 I CB -0.961 36.520 38.000 -0.866 0.000 1.072 218 I HN 0.154 nan 8.210 nan 0.000 0.417 219 I N 0.853 121.328 120.570 -0.159 0.000 2.208 219 I HA -0.333 3.833 4.170 -0.008 0.000 0.245 219 I C 2.645 178.777 176.117 0.026 0.000 1.097 219 I CA 1.384 62.631 61.300 -0.087 0.000 1.363 219 I CB -0.381 37.510 38.000 -0.181 0.000 1.051 219 I HN 0.219 nan 8.210 nan 0.000 0.413 220 K N 1.167 121.602 120.400 0.059 0.000 2.009 220 K HA -0.292 4.023 4.320 -0.008 0.000 0.210 220 K C 2.165 178.854 176.600 0.149 0.000 1.049 220 K CA 2.007 58.382 56.287 0.146 0.000 0.929 220 K CB -0.229 32.336 32.500 0.109 0.000 0.714 220 K HN 0.298 nan 8.250 nan 0.000 0.440 221 E N 0.004 120.245 120.200 0.067 0.000 2.070 221 E HA -0.231 4.115 4.350 -0.008 0.000 0.197 221 E C 1.780 178.469 176.600 0.149 0.000 1.004 221 E CA 2.243 58.688 56.400 0.075 0.000 0.805 221 E CB -0.220 29.494 29.700 0.024 0.000 0.744 221 E HN 0.604 nan 8.360 nan 0.000 0.451 222 T N -2.021 112.630 114.554 0.162 0.000 2.867 222 T HA -0.182 4.163 4.350 -0.008 0.000 0.268 222 T C 1.862 176.779 174.700 0.362 0.000 1.057 222 T CA 1.510 63.761 62.100 0.252 0.000 1.136 222 T CB -0.535 68.458 68.868 0.209 0.000 0.874 222 T HN 0.274 nan 8.240 nan 0.000 0.466 223 H N 1.919 121.112 119.070 0.205 0.000 2.357 223 H HA 0.013 4.565 4.556 -0.008 0.000 0.301 223 H C 1.747 177.286 175.328 0.352 0.000 1.082 223 H CA 1.732 57.938 56.048 0.263 0.000 1.342 223 H CB -0.592 29.274 29.762 0.174 0.000 1.389 223 H HN 0.299 nan 8.280 nan 0.000 0.511 224 D N -0.629 119.900 120.400 0.214 0.000 2.144 224 D HA -0.121 4.514 4.640 -0.008 0.000 0.199 224 D C 2.280 178.670 176.300 0.149 0.000 0.984 224 D CA 1.347 55.416 54.000 0.114 0.000 0.834 224 D CB -0.269 40.592 40.800 0.101 0.000 0.955 224 D HN 0.318 nan 8.370 nan 0.000 0.465 225 S N -0.076 115.771 115.700 0.245 0.000 2.368 225 S HA -0.158 4.308 4.470 -0.008 0.000 0.225 225 S C 1.659 176.522 174.600 0.439 0.000 1.030 225 S CA 0.846 59.248 58.200 0.337 0.000 0.999 225 S CB -0.386 63.040 63.200 0.377 0.000 0.844 225 S HN 0.480 nan 8.310 nan 0.000 0.459 226 W N 2.716 124.179 121.300 0.271 0.000 2.363 226 W HA -0.057 4.599 4.660 -0.008 0.000 0.296 226 W C 1.848 178.350 176.519 -0.028 0.000 1.212 226 W CA 1.100 58.539 57.345 0.156 0.000 1.260 226 W CB -0.158 29.433 29.460 0.219 0.000 1.131 226 W HN 0.116 nan 8.180 nan 0.000 0.530 227 K N -0.027 120.325 120.400 -0.080 0.000 2.097 227 K HA -0.280 4.035 4.320 -0.008 0.000 0.206 227 K C 2.095 178.474 176.600 -0.368 0.000 1.049 227 K CA 1.854 57.915 56.287 -0.376 0.000 0.933 227 K CB -0.461 31.943 32.500 -0.161 0.000 0.717 227 K HN 0.381 nan 8.250 nan 0.000 0.442 228 Q N 1.062 120.754 119.800 -0.180 0.000 2.046 228 Q HA -0.164 4.172 4.340 -0.008 0.000 0.200 228 Q C 2.234 178.106 176.000 -0.213 0.000 0.975 228 Q CA 1.005 56.730 55.803 -0.129 0.000 0.836 228 Q CB -0.052 28.687 28.738 0.001 0.000 0.896 228 Q HN 0.194 nan 8.270 nan 0.000 0.428 229 L N 0.633 121.701 121.223 -0.259 0.000 1.990 229 L HA -0.193 4.142 4.340 -0.008 0.000 0.213 229 L C 2.184 178.694 176.870 -0.600 0.000 1.072 229 L CA 1.714 56.281 54.840 -0.455 0.000 0.755 229 L CB -0.648 40.971 42.059 -0.734 0.000 0.889 229 L HN 0.405 nan 8.230 nan 0.000 0.432 230 I N -0.249 119.798 120.570 -0.873 0.000 2.676 230 I HA -0.070 4.096 4.170 -0.008 0.000 0.259 230 I C 2.175 177.957 176.117 -0.559 0.000 1.194 230 I CA 1.229 61.991 61.300 -0.897 0.000 1.473 230 I CB -0.545 36.633 38.000 -1.370 0.000 1.096 230 I HN 0.321 nan 8.210 nan 0.000 0.443 231 A N -0.122 122.426 122.820 -0.453 0.000 2.235 231 A HA 0.374 4.689 4.320 -0.008 0.000 0.208 231 A C 1.875 179.328 177.584 -0.219 0.000 1.172 231 A CA 0.611 52.475 52.037 -0.287 0.000 0.786 231 A CB -1.036 17.824 19.000 -0.234 0.000 0.804 231 A HN 0.744 nan 8.150 nan 0.000 0.479 232 G N -0.635 108.020 108.800 -0.241 0.000 2.136 232 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.242 232 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.242 232 G C 0.587 175.415 174.900 -0.121 0.000 0.989 232 G CA 0.689 45.685 45.100 -0.173 0.000 0.682 232 G HN 0.552 nan 8.290 nan 0.000 0.522 233 K N -0.009 120.320 120.400 -0.119 0.000 2.358 233 K HA 0.306 4.621 4.320 -0.008 0.000 0.200 233 K C 1.265 177.851 176.600 -0.023 0.000 1.030 233 K CA 0.423 56.670 56.287 -0.067 0.000 1.097 233 K CB 0.798 33.257 32.500 -0.069 0.000 0.862 233 K HN 0.284 nan 8.250 nan 0.000 0.534 234 S N 0.994 116.688 115.700 -0.011 0.000 2.572 234 S HA -0.007 4.458 4.470 -0.008 0.000 0.279 234 S C 1.404 176.048 174.600 0.073 0.000 1.341 234 S CA -0.267 57.986 58.200 0.088 0.000 1.043 234 S CB 0.924 64.229 63.200 0.174 0.000 0.887 234 S HN 0.376 nan 8.310 nan 0.000 0.516 235 S N 2.158 117.913 115.700 0.091 0.000 2.447 235 S HA 0.006 4.471 4.470 -0.008 0.000 0.233 235 S C 0.220 174.868 174.600 0.081 0.000 1.006 235 S CA 0.753 58.992 58.200 0.066 0.000 0.957 235 S CB -0.164 63.068 63.200 0.054 0.000 0.773 235 S HN 0.776 nan 8.310 nan 0.000 0.507 236 D N 0.595 121.077 120.400 0.136 0.000 2.354 236 D HA 0.220 4.855 4.640 -0.008 0.000 0.230 236 D C 0.144 176.590 176.300 0.242 0.000 1.361 236 D CA -0.065 54.023 54.000 0.147 0.000 0.992 236 D CB 1.321 42.197 40.800 0.128 0.000 1.409 236 D HN 0.135 nan 8.370 nan 0.000 0.573 237 S N 2.363 118.150 115.700 0.146 0.000 2.650 237 S HA -0.010 4.456 4.470 -0.008 0.000 0.219 237 S C 0.729 175.411 174.600 0.138 0.000 0.960 237 S CA -0.260 57.995 58.200 0.093 0.000 0.925 237 S CB -0.138 63.014 63.200 -0.081 0.000 0.775 237 S HN 0.447 nan 8.310 nan 0.000 0.525 238 K N 0.525 121.030 120.400 0.175 0.000 3.016 238 K HA -0.195 4.121 4.320 -0.008 0.000 0.262 238 K C 0.934 177.607 176.600 0.121 0.000 1.043 238 K CA 0.707 57.096 56.287 0.171 0.000 0.761 238 K CB -2.697 29.960 32.500 0.262 0.000 1.230 238 K HN 1.228 nan 8.250 nan 0.000 0.485 239 G N 0.277 109.124 108.800 0.077 0.000 2.179 239 G HA2 -0.333 3.623 3.960 -0.008 0.000 0.257 239 G HA3 -0.333 3.623 3.960 -0.008 0.000 0.257 239 G C 0.342 175.280 174.900 0.062 0.000 1.010 239 G CA 0.447 45.581 45.100 0.058 0.000 0.736 239 G HN 0.476 nan 8.290 nan 0.000 0.513 240 I N 0.876 121.481 120.570 0.060 0.000 2.618 240 I HA 0.082 4.247 4.170 -0.008 0.000 0.284 240 I C 0.545 176.682 176.117 0.034 0.000 1.146 240 I CA -0.272 61.072 61.300 0.073 0.000 1.425 240 I CB 0.589 38.609 38.000 0.034 0.000 1.383 240 I HN 0.031 nan 8.210 nan 0.000 0.562 241 D N 7.089 127.540 120.400 0.085 0.000 2.339 241 D HA 0.122 4.758 4.640 -0.008 0.000 0.256 241 D C 0.474 176.843 176.300 0.115 0.000 1.214 241 D CA 0.166 54.212 54.000 0.076 0.000 0.877 241 D CB 1.040 41.897 40.800 0.095 0.000 1.111 241 D HN 0.410 nan 8.370 nan 0.000 0.478 242 L N 2.816 124.024 121.223 -0.026 0.000 2.667 242 L HA 0.088 4.423 4.340 -0.008 0.000 0.232 242 L C 0.889 177.680 176.870 -0.132 0.000 1.138 242 L CA -0.080 54.622 54.840 -0.230 0.000 0.921 242 L CB 0.154 42.007 42.059 -0.344 0.000 1.180 242 L HN 0.227 nan 8.230 nan 0.000 0.487 243 T N 2.336 116.902 114.554 0.021 0.000 2.908 243 T HA 0.115 4.461 4.350 -0.008 0.000 0.301 243 T C 0.065 174.842 174.700 0.128 0.000 1.019 243 T CA 0.305 62.434 62.100 0.049 0.000 1.152 243 T CB 0.008 68.909 68.868 0.054 0.000 0.966 243 T HN 0.503 nan 8.240 nan 0.000 0.540 244 N N -0.096 118.664 118.700 0.101 0.000 2.494 244 N HA 0.467 5.202 4.740 -0.008 0.000 0.270 244 N C 0.035 175.620 175.510 0.126 0.000 1.285 244 N CA -1.063 52.087 53.050 0.168 0.000 0.812 244 N CB 1.461 40.074 38.487 0.211 0.000 1.557 244 N HN 0.259 nan 8.380 nan 0.000 0.487 245 V N -3.109 116.892 119.914 0.145 0.000 3.528 245 V HA 0.348 4.463 4.120 -0.008 0.000 0.294 245 V C 0.712 176.970 176.094 0.273 0.000 1.404 245 V CA 1.042 63.386 62.300 0.073 0.000 1.065 245 V CB -0.397 31.446 31.823 0.034 0.000 0.904 245 V HN 0.970 nan 8.190 nan 0.000 0.435 246 T N -2.181 112.589 114.554 0.360 0.000 3.058 246 T HA 0.433 4.778 4.350 -0.008 0.000 0.278 246 T C 0.325 175.150 174.700 0.209 0.000 0.974 246 T CA 0.050 62.337 62.100 0.313 0.000 0.893 246 T CB -0.119 68.878 68.868 0.215 0.000 1.138 246 T HN 0.354 nan 8.240 nan 0.000 0.529 247 L N 2.848 124.193 121.223 0.203 0.000 2.506 247 L HA 0.423 4.758 4.340 -0.008 0.000 0.247 247 L C -1.757 174.906 176.870 -0.345 0.000 1.141 247 L CA -2.319 52.513 54.840 -0.013 0.000 0.973 247 L CB 1.315 43.420 42.059 0.077 0.000 1.319 247 L HN -0.068 nan 8.230 nan 0.000 0.455 248 P HA -0.166 nan 4.420 nan 0.000 0.219 248 P C 0.440 177.451 177.300 -0.482 0.000 1.146 248 P CA 1.158 63.564 63.100 -1.156 0.000 0.808 248 P CB 0.393 31.602 31.700 -0.818 0.000 0.779 249 D N -0.261 119.974 120.400 -0.274 0.000 2.349 249 D HA -0.002 4.633 4.640 -0.008 0.000 0.224 249 D C 0.899 177.120 176.300 -0.132 0.000 1.029 249 D CA 0.638 54.540 54.000 -0.162 0.000 0.879 249 D CB -0.269 40.458 40.800 -0.121 0.000 0.906 249 D HN 0.319 nan 8.370 nan 0.000 0.528 250 T N -1.974 112.502 114.554 -0.130 0.000 2.909 250 T HA 0.315 4.660 4.350 -0.008 0.000 0.286 250 T C -1.846 172.821 174.700 -0.054 0.000 1.002 250 T CA -1.702 60.330 62.100 -0.114 0.000 1.074 250 T CB 2.262 71.046 68.868 -0.140 0.000 0.984 250 T HN -0.298 nan 8.240 nan 0.000 0.495 251 P HA -0.017 nan 4.420 nan 0.000 0.221 251 P C 1.159 178.449 177.300 -0.016 0.000 1.145 251 P CA 0.952 64.026 63.100 -0.044 0.000 0.795 251 P CB -0.164 31.494 31.700 -0.070 0.000 0.775 252 T N -6.363 108.174 114.554 -0.027 0.000 3.134 252 T HA 0.097 4.443 4.350 -0.008 0.000 0.260 252 T C 0.255 174.982 174.700 0.044 0.000 1.027 252 T CA -0.604 61.485 62.100 -0.018 0.000 0.913 252 T CB -1.008 67.813 68.868 -0.079 0.000 1.046 252 T HN -0.081 nan 8.240 nan 0.000 0.553 253 Y N 2.651 122.919 120.300 -0.053 0.000 2.717 253 Y HA 0.378 4.924 4.550 -0.008 0.000 0.330 253 Y C 0.248 176.141 175.900 -0.011 0.000 1.217 253 Y CA -0.219 57.866 58.100 -0.024 0.000 1.506 253 Y CB 0.369 38.816 38.460 -0.022 0.000 1.268 253 Y HN 0.227 nan 8.280 nan 0.000 0.561 254 S N 6.362 121.768 115.700 -0.490 0.000 2.357 254 S HA 0.225 4.690 4.470 -0.008 0.000 0.209 254 S C 0.350 174.688 174.600 -0.436 0.000 0.981 254 S CA -0.817 57.129 58.200 -0.423 0.000 1.106 254 S CB 0.332 63.429 63.200 -0.171 0.000 1.266 254 S HN 0.911 nan 8.310 nan 0.000 0.410 255 K N 2.054 122.111 120.400 -0.570 0.000 2.103 255 K HA -0.090 4.225 4.320 -0.008 0.000 0.207 255 K C 1.966 178.472 176.600 -0.157 0.000 1.048 255 K CA 1.586 57.688 56.287 -0.308 0.000 0.930 255 K CB -0.127 32.246 32.500 -0.212 0.000 0.716 255 K HN 0.658 nan 8.250 nan 0.000 0.444 256 A N 0.726 123.460 122.820 -0.143 0.000 2.206 256 A HA 0.079 4.394 4.320 -0.008 0.000 0.211 256 A C 2.102 179.643 177.584 -0.073 0.000 1.158 256 A CA 1.110 53.094 52.037 -0.088 0.000 0.761 256 A CB -0.328 18.628 19.000 -0.074 0.000 0.801 256 A HN 0.317 nan 8.150 nan 0.000 0.473 257 A N -0.366 122.408 122.820 -0.078 0.000 2.032 257 A HA -0.158 4.157 4.320 -0.008 0.000 0.221 257 A C 2.380 179.937 177.584 -0.045 0.000 1.165 257 A CA 2.027 54.035 52.037 -0.049 0.000 0.645 257 A CB -0.785 18.195 19.000 -0.033 0.000 0.807 257 A HN 0.514 nan 8.150 nan 0.000 0.453 258 S N -0.267 115.404 115.700 -0.049 0.000 2.368 258 S HA -0.172 4.294 4.470 -0.008 0.000 0.225 258 S C 1.540 176.095 174.600 -0.075 0.000 1.030 258 S CA 1.611 59.779 58.200 -0.054 0.000 0.999 258 S CB -0.479 62.701 63.200 -0.033 0.000 0.844 258 S HN 0.613 nan 8.310 nan 0.000 0.459 259 D N 1.345 121.708 120.400 -0.061 0.000 2.218 259 D HA 0.033 4.669 4.640 -0.008 0.000 0.204 259 D C 1.866 178.127 176.300 -0.065 0.000 0.976 259 D CA 1.083 55.048 54.000 -0.058 0.000 0.853 259 D CB -0.426 40.346 40.800 -0.046 0.000 0.939 259 D HN 0.484 nan 8.370 nan 0.000 0.481 260 A N 0.380 123.161 122.820 -0.066 0.000 2.167 260 A HA 0.019 4.334 4.320 -0.008 0.000 0.214 260 A C 0.901 178.433 177.584 -0.086 0.000 1.151 260 A CA 0.001 52.002 52.037 -0.059 0.000 0.735 260 A CB -0.143 18.832 19.000 -0.041 0.000 0.802 260 A HN 0.044 nan 8.150 nan 0.000 0.467 261 I N 1.342 121.824 120.570 -0.146 0.000 2.556 261 I HA 0.179 4.345 4.170 -0.008 0.000 0.284 261 I C -2.162 173.840 176.117 -0.193 0.000 1.114 261 I CA -2.593 58.554 61.300 -0.255 0.000 1.418 261 I CB -0.206 37.486 38.000 -0.513 0.000 1.394 261 I HN 0.017 nan 8.210 nan 0.000 0.552 262 P HA 0.128 nan 4.420 nan 0.000 0.269 262 P C -2.375 174.868 177.300 -0.094 0.000 1.217 262 P CA -0.662 62.387 63.100 -0.084 0.000 0.783 262 P CB -0.426 31.253 31.700 -0.034 0.000 0.898 263 P HA 0.099 nan 4.420 nan 0.000 0.272 263 P C -0.646 176.644 177.300 -0.017 0.000 1.240 263 P CA -0.278 62.799 63.100 -0.039 0.000 0.791 263 P CB 0.309 31.996 31.700 -0.021 0.000 0.978 264 A N 1.766 124.583 122.820 -0.004 0.000 2.587 264 A HA 0.266 4.581 4.320 -0.008 0.000 0.233 264 A C 0.719 178.317 177.584 0.024 0.000 1.049 264 A CA 0.648 52.696 52.037 0.019 0.000 0.754 264 A CB -0.841 18.172 19.000 0.023 0.000 0.977 264 A HN 0.560 nan 8.150 nan 0.000 0.509 265 S N 2.157 117.880 115.700 0.037 0.000 2.472 265 S HA 0.342 4.807 4.470 -0.008 0.000 0.191 265 S C -0.453 174.180 174.600 0.056 0.000 1.244 265 S CA -0.445 57.780 58.200 0.041 0.000 1.227 265 S CB -0.448 62.776 63.200 0.040 0.000 1.381 265 S HN 0.872 nan 8.310 nan 0.000 0.394 266 L N 2.276 123.533 121.223 0.056 0.000 2.462 266 L HA 0.437 4.772 4.340 -0.008 0.000 0.272 266 L C -0.289 176.622 176.870 0.068 0.000 1.166 266 L CA 0.354 55.238 54.840 0.073 0.000 0.880 266 L CB 0.439 42.537 42.059 0.065 0.000 1.142 266 L HN 0.410 nan 8.230 nan 0.000 0.473 267 K N 3.981 124.432 120.400 0.085 0.000 2.350 267 K HA 0.702 5.017 4.320 -0.008 0.000 0.241 267 K C -0.599 176.041 176.600 0.067 0.000 0.994 267 K CA -0.915 55.413 56.287 0.068 0.000 0.839 267 K CB 1.633 34.174 32.500 0.068 0.000 1.244 267 K HN 0.693 nan 8.250 nan 0.000 0.443 268 A N 1.247 124.097 122.820 0.049 0.000 2.466 268 A HA 0.059 4.375 4.320 -0.008 0.000 0.238 268 A C -0.587 177.019 177.584 0.037 0.000 1.074 268 A CA -0.126 51.934 52.037 0.040 0.000 0.774 268 A CB -0.134 18.884 19.000 0.030 0.000 1.015 268 A HN 0.657 nan 8.150 nan 0.000 0.498 269 D N 1.018 121.433 120.400 0.027 0.000 2.533 269 D HA 0.341 4.977 4.640 -0.008 0.000 0.236 269 D C 0.691 176.999 176.300 0.014 0.000 1.137 269 D CA 1.379 55.384 54.000 0.008 0.000 0.867 269 D CB 0.485 41.286 40.800 0.003 0.000 1.170 269 D HN 0.741 nan 8.370 nan 0.000 0.474 270 A N 4.138 126.965 122.820 0.012 0.000 2.386 270 A HA 0.433 4.748 4.320 -0.008 0.000 0.248 270 A C -2.036 175.561 177.584 0.021 0.000 1.082 270 A CA -1.064 50.986 52.037 0.023 0.000 0.789 270 A CB -0.125 18.896 19.000 0.035 0.000 1.025 270 A HN 0.370 nan 8.150 nan 0.000 0.490 271 P HA 0.261 nan 4.420 nan 0.000 0.269 271 P C -0.735 176.562 177.300 -0.004 0.000 1.215 271 P CA 0.314 63.415 63.100 0.002 0.000 0.780 271 P CB 0.332 32.031 31.700 -0.002 0.000 0.898 272 I N 0.992 121.533 120.570 -0.049 0.000 2.412 272 I HA 0.199 4.365 4.170 -0.008 0.000 0.296 272 I C 0.733 176.754 176.117 -0.160 0.000 0.987 272 I CA -0.801 60.411 61.300 -0.147 0.000 1.180 272 I CB 1.113 38.961 38.000 -0.253 0.000 1.340 272 I HN 0.298 nan 8.210 nan 0.000 0.455 273 D N 4.076 124.365 120.400 -0.185 0.000 2.525 273 D HA -0.060 4.576 4.640 -0.008 0.000 0.235 273 D C 0.865 177.085 176.300 -0.132 0.000 1.137 273 D CA 0.293 54.220 54.000 -0.123 0.000 0.868 273 D CB 0.882 41.623 40.800 -0.097 0.000 1.180 273 D HN 0.260 nan 8.370 nan 0.000 0.465 274 K N 1.450 121.803 120.400 -0.078 0.000 2.280 274 K HA -0.114 4.201 4.320 -0.008 0.000 0.202 274 K C 2.026 178.592 176.600 -0.056 0.000 1.047 274 K CA 0.988 57.235 56.287 -0.066 0.000 0.942 274 K CB -0.617 31.856 32.500 -0.045 0.000 0.739 274 K HN 0.511 nan 8.250 nan 0.000 0.457 275 S N 0.660 116.333 115.700 -0.045 0.000 2.402 275 S HA -0.156 4.309 4.470 -0.008 0.000 0.233 275 S C 1.757 176.359 174.600 0.004 0.000 1.030 275 S CA 1.096 59.289 58.200 -0.011 0.000 1.003 275 S CB -0.388 62.823 63.200 0.018 0.000 0.813 275 S HN 0.108 nan 8.310 nan 0.000 0.477 276 I N 2.955 123.484 120.570 -0.067 0.000 2.756 276 I HA -0.071 4.094 4.170 -0.008 0.000 0.262 276 I C 1.516 177.637 176.117 0.007 0.000 1.225 276 I CA 0.722 61.987 61.300 -0.057 0.000 1.472 276 I CB -1.550 36.268 38.000 -0.302 0.000 1.094 276 I HN 0.235 nan 8.210 nan 0.000 0.454 277 D N 1.111 121.494 120.400 -0.027 0.000 2.178 277 D HA -0.161 4.475 4.640 -0.008 0.000 0.201 277 D C 1.359 177.647 176.300 -0.020 0.000 0.980 277 D CA 0.720 54.696 54.000 -0.041 0.000 0.842 277 D CB -0.139 40.622 40.800 -0.066 0.000 0.948 277 D HN 0.316 nan 8.370 nan 0.000 0.472 278 K N 0.381 120.793 120.400 0.021 0.000 2.489 278 K HA -0.088 4.227 4.320 -0.008 0.000 0.278 278 K C -0.563 176.098 176.600 0.102 0.000 1.000 278 K CA -0.189 56.088 56.287 -0.017 0.000 1.012 278 K CB 0.421 32.815 32.500 -0.177 0.000 0.903 278 K HN -0.085 nan 8.250 nan 0.000 0.485 279 W N 6.028 127.280 121.300 -0.081 0.000 2.316 279 W HA 0.269 4.925 4.660 -0.005 0.000 0.308 279 W C -1.126 175.323 176.519 -0.117 0.000 1.106 279 W CA -1.192 56.137 57.345 -0.027 0.000 1.262 279 W CB 0.054 29.525 29.460 0.018 0.000 1.233 279 W HN 0.434 nan 8.180 nan 0.000 0.447 280 F N 5.345 125.398 119.950 0.172 0.000 2.404 280 F HA 0.298 4.822 4.527 -0.006 0.000 0.345 280 F C -0.163 175.517 175.800 -0.199 0.000 1.110 280 F CA -0.321 57.715 58.000 0.059 0.000 1.130 280 F CB 0.443 39.472 39.000 0.048 0.000 1.129 280 F HN -0.035 nan 8.300 nan 0.000 0.500 281 F N 4.526 124.517 119.950 0.069 0.000 2.361 281 F HA 0.434 4.955 4.527 -0.010 0.000 0.364 281 F C 0.051 175.873 175.800 0.037 0.000 1.120 281 F CA -0.649 57.332 58.000 -0.032 0.000 1.102 281 F CB 0.777 39.658 39.000 -0.199 0.000 1.183 281 F HN 0.228 nan 8.300 nan 0.000 0.476 282 I N 4.390 125.040 120.570 0.133 0.000 2.395 282 I HA 0.282 4.447 4.170 -0.008 0.000 0.282 282 I C -0.143 176.025 176.117 0.086 0.000 1.107 282 I CA -0.095 61.263 61.300 0.096 0.000 1.210 282 I CB -0.222 37.806 38.000 0.046 0.000 1.456 282 I HN 0.777 nan 8.210 nan 0.000 0.504 283 S N 3.433 119.185 115.700 0.087 0.000 4.064 283 S HA 0.060 4.525 4.470 -0.008 0.000 0.651 283 S C 0.570 175.210 174.600 0.066 0.000 1.268 283 S CA -0.181 58.056 58.200 0.061 0.000 1.421 283 S CB -1.226 62.004 63.200 0.049 0.000 0.335 283 S HN 1.880 nan 8.310 nan 0.000 1.550 284 G N -0.492 108.333 108.800 0.041 0.000 2.144 284 G HA2 0.005 3.960 3.960 -0.008 0.000 0.218 284 G HA3 0.005 3.960 3.960 -0.008 0.000 0.218 284 G C 0.301 175.207 174.900 0.010 0.000 0.988 284 G CA 0.832 45.954 45.100 0.037 0.000 0.659 284 G HN 2.046 nan 8.290 nan 0.000 0.522 285 S N -0.538 115.158 115.700 -0.007 0.000 2.565 285 S HA 0.646 5.111 4.470 -0.008 0.000 0.276 285 S C 1.007 175.591 174.600 -0.026 0.000 1.326 285 S CA 0.028 58.207 58.200 -0.034 0.000 1.045 285 S CB 1.231 64.402 63.200 -0.048 0.000 0.918 285 S HN 0.708 nan 8.310 nan 0.000 0.505 286 V N 0.000 119.893 119.914 -0.035 0.000 2.409 286 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 286 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 286 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556