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 1gkp_1_E DATA FIRST_RESID 2 DATA SEQUENCE PLLIKNGEII TADSRYKADI YAEGETITRI GQNLEAPPGT EVIDATGKYV DATA SEQUENCE FPGFIDPHVH IYLPFMATFA KDTHETGSKA ALMGGTTTYI EMCCPSRNDD DATA SEQUENCE ALEGYQLWKS KAEGNSYCDY TFHMAVSKFD EKTEGQLREI VADGISSFXI DATA SEQUENCE FLSYKNFFGV DDGEMYQTLR LAKELGVIVT AHCENAELVG RLQQKLLSEG DATA SEQUENCE KTGPEWHEPS RPEAVEAEGT ARFATFLETT GATGYVVHLS CKPALDAAMA DATA SEQUENCE AKARGVPIYI ESVIPHFLLD KTYAERGGVE AMKYIMSPPL RDKRNQKVLW DATA SEQUENCE DALAQGFIDT VGTDHCPFDT EQKLLGKEAF TAIPNGIPAI EDRVNLLYTY DATA SEQUENCE GVSRGRLDIH RFVDAASTKA AKLFGLFPRK GTIAVGSDAD LVVYDPQYRG DATA SEQUENCE TISVKTQHVN NDYNGFEGFE IDGRPSVVTV RGKVAVRDGQ FVGEKGWGKL DATA SEQUENCE LRREPMYF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 2 P CB 0.000 31.745 31.700 0.075 0.000 0.726 3 L N 1.268 122.414 121.223 -0.127 0.000 2.365 3 L HA 0.820 5.160 4.340 -0.000 0.000 0.273 3 L C -1.686 175.191 176.870 0.013 0.000 1.000 3 L CA -0.687 54.121 54.840 -0.053 0.000 0.819 3 L CB 1.849 43.861 42.059 -0.078 0.000 1.284 3 L HN 0.446 nan 8.230 nan 0.000 0.418 4 L N 6.120 127.399 121.223 0.094 0.000 2.372 4 L HA 0.615 4.954 4.340 -0.000 0.000 0.274 4 L C -1.314 175.595 176.870 0.066 0.000 0.988 4 L CA -0.109 54.817 54.840 0.144 0.000 0.833 4 L CB 1.446 43.610 42.059 0.175 0.000 1.236 4 L HN 0.532 nan 8.230 nan 0.000 0.410 5 I N 6.029 126.631 120.570 0.052 0.000 2.328 5 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 5 I C -0.242 175.890 176.117 0.024 0.000 1.012 5 I CA -0.612 60.703 61.300 0.024 0.000 1.195 5 I CB 0.868 38.874 38.000 0.009 0.000 1.350 5 I HN 0.627 nan 8.210 nan 0.000 0.464 6 K N 5.112 125.521 120.400 0.016 0.000 2.221 6 K HA 0.545 4.865 4.320 -0.000 0.000 0.243 6 K C 0.104 176.703 176.600 -0.002 0.000 0.968 6 K CA -0.719 55.576 56.287 0.013 0.000 0.846 6 K CB 1.362 33.872 32.500 0.016 0.000 1.141 6 K HN 0.414 nan 8.250 nan 0.000 0.434 7 N N -1.292 117.407 118.700 -0.002 0.000 2.828 7 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 7 N C -0.015 175.483 175.510 -0.020 0.000 1.044 7 N CA 1.437 54.483 53.050 -0.007 0.000 0.851 7 N CB -1.560 36.922 38.487 -0.007 0.000 1.136 7 N HN 0.926 nan 8.380 nan 0.000 0.572 8 G N 0.094 108.874 108.800 -0.034 0.000 2.528 8 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 8 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 8 G C -0.474 174.385 174.900 -0.069 0.000 1.192 8 G CA -0.347 44.723 45.100 -0.051 0.000 0.921 8 G HN 0.222 nan 8.290 nan 0.000 0.512 9 E N 0.261 120.432 120.200 -0.048 0.000 2.046 9 E HA 0.267 4.617 4.350 -0.000 0.000 0.279 9 E C -0.085 176.422 176.600 -0.157 0.000 0.989 9 E CA -0.426 55.940 56.400 -0.057 0.000 0.798 9 E CB 0.399 30.145 29.700 0.077 0.000 1.086 9 E HN 0.286 nan 8.360 nan 0.000 0.399 10 I N 5.974 126.337 120.570 -0.344 0.000 2.471 10 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 10 I C 0.094 176.051 176.117 -0.268 0.000 1.079 10 I CA 0.128 61.182 61.300 -0.411 0.000 1.398 10 I CB 0.476 38.017 38.000 -0.765 0.000 1.403 10 I HN 0.452 nan 8.210 nan 0.000 0.530 11 I N 6.084 126.585 120.570 -0.116 0.000 2.468 11 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 11 I C 0.190 176.443 176.117 0.228 0.000 1.039 11 I CA -0.353 60.986 61.300 0.065 0.000 1.074 11 I CB 1.950 39.935 38.000 -0.023 0.000 1.228 11 I HN 0.620 nan 8.210 nan 0.000 0.436 12 T N 1.712 116.422 114.554 0.261 0.000 2.841 12 T HA 0.601 4.951 4.350 -0.000 0.000 0.276 12 T C 1.126 176.017 174.700 0.319 0.000 1.003 12 T CA -0.077 62.168 62.100 0.241 0.000 0.995 12 T CB 1.840 70.825 68.868 0.194 0.000 1.260 12 T HN 0.489 nan 8.240 nan 0.000 0.581 13 A N 0.497 123.447 122.820 0.215 0.000 2.070 13 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 13 A C 1.441 179.121 177.584 0.160 0.000 1.159 13 A CA 1.834 54.002 52.037 0.218 0.000 0.656 13 A CB -0.876 18.188 19.000 0.106 0.000 0.800 13 A HN 0.950 nan 8.150 nan 0.000 0.453 14 D N -1.756 118.710 120.400 0.110 0.000 2.620 14 D HA 0.171 4.811 4.640 -0.000 0.000 0.260 14 D C -0.130 176.179 176.300 0.015 0.000 1.367 14 D CA 0.543 54.533 54.000 -0.016 0.000 0.805 14 D CB -0.534 40.271 40.800 0.008 0.000 1.096 14 D HN 0.307 nan 8.370 nan 0.000 0.488 15 S N -0.736 115.047 115.700 0.139 0.000 2.570 15 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 15 S C -0.860 173.972 174.600 0.387 0.000 1.149 15 S CA -1.079 57.263 58.200 0.238 0.000 0.837 15 S CB 2.724 66.111 63.200 0.311 0.000 1.124 15 S HN 0.210 nan 8.310 nan 0.000 0.465 16 R N 1.005 121.761 120.500 0.426 0.000 2.659 16 R HA 0.507 4.847 4.340 -0.000 0.000 0.290 16 R C -2.200 174.312 176.300 0.354 0.000 1.253 16 R CA -0.511 55.784 56.100 0.325 0.000 1.010 16 R CB 0.785 31.263 30.300 0.296 0.000 1.236 16 R HN 0.950 nan 8.270 nan 0.000 0.413 17 Y N -0.203 120.139 120.300 0.070 0.000 2.641 17 Y HA 0.437 4.987 4.550 -0.000 0.000 0.333 17 Y C -1.798 174.132 175.900 0.049 0.000 1.174 17 Y CA -1.398 56.735 58.100 0.056 0.000 1.057 17 Y CB 1.142 39.630 38.460 0.048 0.000 1.322 17 Y HN 0.235 nan 8.280 nan 0.000 0.457 18 K N 2.081 122.540 120.400 0.099 0.000 2.264 18 K HA 0.870 5.190 4.320 -0.000 0.000 0.277 18 K C -0.785 175.871 176.600 0.093 0.000 1.067 18 K CA -0.285 56.012 56.287 0.017 0.000 0.900 18 K CB 1.264 33.788 32.500 0.039 0.000 1.124 18 K HN 0.911 nan 8.250 nan 0.000 0.469 19 A N 2.803 125.642 122.820 0.033 0.000 2.557 19 A HA 0.483 4.803 4.320 -0.000 0.000 0.292 19 A C -1.703 175.910 177.584 0.048 0.000 1.139 19 A CA -0.963 51.142 52.037 0.114 0.000 0.665 19 A CB 1.078 20.256 19.000 0.296 0.000 1.285 19 A HN 0.544 nan 8.150 nan 0.000 0.433 20 D N 0.085 120.530 120.400 0.075 0.000 2.228 20 D HA 0.650 5.290 4.640 -0.000 0.000 0.247 20 D C -0.799 175.554 176.300 0.089 0.000 0.995 20 D CA 0.150 54.186 54.000 0.061 0.000 0.903 20 D CB 1.580 42.415 40.800 0.058 0.000 1.205 20 D HN 0.428 nan 8.370 nan 0.000 0.459 21 I N 1.569 122.188 120.570 0.082 0.000 2.406 21 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 21 I C -1.123 175.079 176.117 0.141 0.000 0.999 21 I CA -0.993 60.365 61.300 0.097 0.000 1.124 21 I CB 1.358 39.389 38.000 0.052 0.000 1.289 21 I HN 0.216 nan 8.210 nan 0.000 0.441 22 Y N 6.177 126.488 120.300 0.019 0.000 2.376 22 Y HA 0.772 5.322 4.550 -0.000 0.000 0.340 22 Y C -0.729 175.179 175.900 0.013 0.000 0.965 22 Y CA -1.000 57.108 58.100 0.013 0.000 1.078 22 Y CB 1.782 40.249 38.460 0.012 0.000 1.193 22 Y HN 0.573 nan 8.280 nan 0.000 0.452 23 A N 5.202 127.615 122.820 -0.679 0.000 2.311 23 A HA 0.430 4.750 4.320 -0.000 0.000 0.306 23 A C 0.535 177.616 177.584 -0.838 0.000 1.189 23 A CA -0.555 51.146 52.037 -0.561 0.000 0.791 23 A CB 0.985 19.834 19.000 -0.253 0.000 1.172 23 A HN 0.897 nan 8.150 nan 0.000 0.481 24 E N 2.655 122.472 120.200 -0.639 0.000 2.077 24 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 24 E C 1.173 177.672 176.600 -0.168 0.000 0.989 24 E CA 2.449 58.649 56.400 -0.334 0.000 0.800 24 E CB 0.051 29.714 29.700 -0.061 0.000 0.746 24 E HN 0.772 nan 8.360 nan 0.000 0.452 25 G N -0.919 107.806 108.800 -0.124 0.000 3.088 25 G HA2 0.114 4.074 3.960 -0.000 0.000 0.197 25 G HA3 0.114 4.074 3.960 -0.000 0.000 0.197 25 G C 0.484 175.368 174.900 -0.026 0.000 1.611 25 G CA 0.114 45.186 45.100 -0.047 0.000 0.771 25 G HN 0.133 nan 8.290 nan 0.000 0.789 26 E N 0.236 120.442 120.200 0.010 0.000 2.371 26 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 26 E C 0.513 177.107 176.600 -0.010 0.000 1.012 26 E CA 0.860 57.281 56.400 0.035 0.000 0.860 26 E CB 0.300 30.024 29.700 0.040 0.000 0.811 26 E HN 0.422 nan 8.360 nan 0.000 0.502 27 T N -1.631 112.898 114.554 -0.041 0.000 2.908 27 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 27 T C 0.107 174.765 174.700 -0.070 0.000 1.034 27 T CA -0.852 61.216 62.100 -0.052 0.000 1.010 27 T CB 1.638 70.475 68.868 -0.052 0.000 1.068 27 T HN -0.105 nan 8.240 nan 0.000 0.481 28 I N 2.613 123.150 120.570 -0.056 0.000 2.668 28 I HA 0.074 4.243 4.170 -0.000 0.000 0.285 28 I C 1.232 177.332 176.117 -0.028 0.000 1.168 28 I CA 0.019 61.292 61.300 -0.046 0.000 1.424 28 I CB 0.699 38.690 38.000 -0.015 0.000 1.377 28 I HN 0.863 nan 8.210 nan 0.000 0.560 29 T N 5.443 119.986 114.554 -0.018 0.000 3.046 29 T HA 0.101 4.451 4.350 -0.000 0.000 0.242 29 T C 0.405 175.165 174.700 0.100 0.000 1.018 29 T CA 0.297 62.423 62.100 0.045 0.000 1.131 29 T CB 0.164 69.078 68.868 0.076 0.000 0.904 29 T HN 0.689 nan 8.240 nan 0.000 0.459 30 R N 0.166 120.754 120.500 0.147 0.000 2.643 30 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 30 R C -2.113 174.264 176.300 0.129 0.000 1.037 30 R CA -0.811 55.366 56.100 0.129 0.000 0.894 30 R CB 1.021 31.401 30.300 0.132 0.000 1.238 30 R HN 0.084 nan 8.270 nan 0.000 0.459 31 I N 1.283 121.913 120.570 0.100 0.000 2.509 31 I HA 0.801 4.971 4.170 -0.000 0.000 0.293 31 I C -0.087 176.088 176.117 0.096 0.000 1.020 31 I CA -0.766 60.604 61.300 0.117 0.000 1.088 31 I CB 2.364 40.450 38.000 0.144 0.000 1.267 31 I HN 1.001 nan 8.210 nan 0.000 0.430 32 G N 4.214 113.077 108.800 0.105 0.000 2.356 32 G HA2 0.268 4.228 3.960 -0.000 0.000 0.294 32 G HA3 0.268 4.228 3.960 -0.000 0.000 0.294 32 G C -1.968 172.978 174.900 0.077 0.000 1.423 32 G CA -0.651 44.496 45.100 0.078 0.000 0.806 32 G HN 0.342 nan 8.290 nan 0.000 0.527 33 Q N 0.784 120.620 119.800 0.060 0.000 2.259 33 Q HA 0.272 4.612 4.340 -0.000 0.000 0.246 33 Q C 0.044 176.062 176.000 0.029 0.000 0.920 33 Q CA -0.469 55.366 55.803 0.052 0.000 0.895 33 Q CB 0.966 29.733 28.738 0.049 0.000 1.220 33 Q HN 0.657 nan 8.270 nan 0.000 0.439 34 N N 1.089 119.803 118.700 0.023 0.000 2.714 34 N HA -0.214 4.526 4.740 -0.000 0.000 0.253 34 N C -0.661 174.846 175.510 -0.005 0.000 1.024 34 N CA 0.562 53.617 53.050 0.008 0.000 0.726 34 N CB -1.309 37.181 38.487 0.005 0.000 0.908 34 N HN 0.487 nan 8.380 nan 0.000 0.542 35 L N 0.597 121.817 121.223 -0.004 0.000 2.439 35 L HA 0.109 4.449 4.340 -0.000 0.000 0.269 35 L C 1.318 178.144 176.870 -0.074 0.000 1.179 35 L CA 0.101 54.919 54.840 -0.037 0.000 0.828 35 L CB 0.474 42.518 42.059 -0.025 0.000 1.106 35 L HN 0.077 nan 8.230 nan 0.000 0.467 36 E N 1.668 121.795 120.200 -0.121 0.000 2.283 36 E HA 0.673 5.023 4.350 -0.000 0.000 0.271 36 E C -0.730 175.704 176.600 -0.277 0.000 1.031 36 E CA -0.663 55.651 56.400 -0.144 0.000 0.868 36 E CB 1.904 31.533 29.700 -0.119 0.000 1.094 36 E HN 0.622 nan 8.360 nan 0.000 0.401 37 A N 2.364 125.046 122.820 -0.231 0.000 2.572 37 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 37 A C -2.620 174.885 177.584 -0.133 0.000 1.072 37 A CA -1.335 50.516 52.037 -0.310 0.000 0.691 37 A CB 1.144 20.071 19.000 -0.122 0.000 1.291 37 A HN 0.404 nan 8.150 nan 0.000 0.404 38 P HA 0.499 nan 4.420 nan 0.000 0.274 38 P C -2.730 174.577 177.300 0.011 0.000 1.246 38 P CA -1.365 61.726 63.100 -0.015 0.000 0.795 38 P CB -0.572 31.141 31.700 0.022 0.000 1.006 39 P HA 0.126 nan 4.420 nan 0.000 0.266 39 P C 0.966 178.276 177.300 0.017 0.000 1.195 39 P CA 1.209 64.313 63.100 0.007 0.000 0.768 39 P CB -0.023 31.678 31.700 0.002 0.000 0.838 40 G N 1.122 109.930 108.800 0.014 0.000 2.213 40 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.236 40 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.236 40 G C 0.402 175.315 174.900 0.022 0.000 0.991 40 G CA 0.041 45.150 45.100 0.013 0.000 0.629 40 G HN 0.623 nan 8.290 nan 0.000 0.517 41 T N 1.116 115.696 114.554 0.044 0.000 2.930 41 T HA 0.401 4.751 4.350 -0.000 0.000 0.306 41 T C 0.410 175.131 174.700 0.035 0.000 1.045 41 T CA 0.735 62.876 62.100 0.068 0.000 1.134 41 T CB 1.428 70.372 68.868 0.126 0.000 0.961 41 T HN 0.525 nan 8.240 nan 0.000 0.545 42 E N 3.013 123.224 120.200 0.019 0.000 2.166 42 E HA 0.290 4.640 4.350 -0.000 0.000 0.279 42 E C -1.059 175.550 176.600 0.014 0.000 1.095 42 E CA -0.391 56.008 56.400 -0.002 0.000 0.888 42 E CB 0.218 29.901 29.700 -0.028 0.000 1.041 42 E HN 0.284 nan 8.360 nan 0.000 0.414 43 V N 6.651 126.571 119.914 0.011 0.000 2.370 43 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 43 V C -0.194 175.901 176.094 0.002 0.000 1.023 43 V CA -0.838 61.472 62.300 0.016 0.000 0.857 43 V CB 1.158 32.991 31.823 0.016 0.000 0.985 43 V HN 0.661 nan 8.190 nan 0.000 0.443 44 I N 3.707 124.279 120.570 0.003 0.000 2.362 44 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 44 I C -0.176 175.938 176.117 -0.006 0.000 0.994 44 I CA -0.428 60.868 61.300 -0.007 0.000 1.158 44 I CB 1.596 39.591 38.000 -0.008 0.000 1.315 44 I HN 0.579 nan 8.210 nan 0.000 0.451 45 D N 5.844 126.237 120.400 -0.011 0.000 2.380 45 D HA 0.382 5.022 4.640 -0.000 0.000 0.230 45 D C 0.524 176.811 176.300 -0.022 0.000 1.154 45 D CA -0.182 53.809 54.000 -0.014 0.000 0.859 45 D CB 1.418 42.209 40.800 -0.014 0.000 1.045 45 D HN 0.623 nan 8.370 nan 0.000 0.495 46 A N 3.438 126.244 122.820 -0.023 0.000 2.415 46 A HA 0.163 4.482 4.320 -0.000 0.000 0.248 46 A C 0.888 178.447 177.584 -0.042 0.000 1.299 46 A CA -0.344 51.673 52.037 -0.034 0.000 0.899 46 A CB -0.284 18.696 19.000 -0.034 0.000 0.997 46 A HN 0.472 nan 8.150 nan 0.000 0.506 47 T N 0.458 114.991 114.554 -0.034 0.000 2.905 47 T HA 0.354 4.704 4.350 -0.000 0.000 0.299 47 T C 1.503 176.172 174.700 -0.052 0.000 1.024 47 T CA 1.475 63.554 62.100 -0.035 0.000 1.151 47 T CB 0.438 69.291 68.868 -0.026 0.000 0.987 47 T HN 1.411 nan 8.240 nan 0.000 0.535 48 G N 2.746 111.512 108.800 -0.057 0.000 2.184 48 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 48 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 48 G C 0.097 174.905 174.900 -0.153 0.000 0.975 48 G CA 0.466 45.516 45.100 -0.084 0.000 0.642 48 G HN 0.672 nan 8.290 nan 0.000 0.536 49 K N -0.959 119.354 120.400 -0.145 0.000 2.350 49 K HA 0.641 4.961 4.320 -0.000 0.000 0.241 49 K C -0.782 175.731 176.600 -0.145 0.000 0.994 49 K CA -1.059 55.101 56.287 -0.212 0.000 0.839 49 K CB 1.282 33.699 32.500 -0.139 0.000 1.244 49 K HN 0.023 nan 8.250 nan 0.000 0.443 50 Y N 0.150 120.347 120.300 -0.172 0.000 2.320 50 Y HA 0.279 4.829 4.550 -0.000 0.000 0.324 50 Y C 0.172 175.827 175.900 -0.407 0.000 1.190 50 Y CA -1.082 56.788 58.100 -0.383 0.000 1.215 50 Y CB 1.028 39.058 38.460 -0.716 0.000 1.221 50 Y HN 0.068 nan 8.280 nan 0.000 0.486 51 V N 4.845 124.607 119.914 -0.252 0.000 2.378 51 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 51 V C -0.738 175.234 176.094 -0.203 0.000 1.016 51 V CA -0.851 61.342 62.300 -0.178 0.000 0.840 51 V CB 0.261 32.022 31.823 -0.103 0.000 0.994 51 V HN 0.433 nan 8.190 nan 0.000 0.431 52 F N 5.328 125.299 119.950 0.035 0.000 2.523 52 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 52 F C -2.137 173.539 175.800 -0.208 0.000 1.061 52 F CA -2.961 54.985 58.000 -0.090 0.000 0.967 52 F CB 1.416 40.355 39.000 -0.101 0.000 1.218 52 F HN 0.278 nan 8.300 nan 0.000 0.480 53 P HA 0.130 nan 4.420 nan 0.000 0.269 53 P C -0.069 176.978 177.300 -0.422 0.000 1.209 53 P CA -0.284 62.704 63.100 -0.187 0.000 0.776 53 P CB 0.336 31.934 31.700 -0.169 0.000 0.876 54 G N 1.956 110.620 108.800 -0.226 0.000 2.414 54 G HA2 0.166 4.126 3.960 -0.000 0.000 0.236 54 G HA3 0.166 4.126 3.960 -0.000 0.000 0.236 54 G C -0.555 174.166 174.900 -0.298 0.000 1.293 54 G CA -0.260 44.731 45.100 -0.182 0.000 0.869 54 G HN 0.254 nan 8.290 nan 0.000 0.556 55 F N 0.229 120.179 119.950 0.001 0.000 2.380 55 F HA 0.536 5.063 4.527 -0.000 0.000 0.325 55 F C 0.895 176.695 175.800 0.000 0.000 1.136 55 F CA -0.271 57.700 58.000 -0.049 0.000 1.171 55 F CB 1.264 40.200 39.000 -0.107 0.000 1.230 55 F HN 0.153 nan 8.300 nan 0.000 0.554 56 I N 1.527 122.205 120.570 0.180 0.000 2.478 56 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 56 I C -1.231 174.976 176.117 0.150 0.000 1.042 56 I CA -0.710 60.671 61.300 0.134 0.000 1.067 56 I CB 1.820 39.877 38.000 0.096 0.000 1.233 56 I HN 0.414 nan 8.210 nan 0.000 0.431 57 D N 8.977 129.472 120.400 0.158 0.000 2.412 57 D HA 0.276 4.916 4.640 -0.000 0.000 0.224 57 D C -1.823 174.586 176.300 0.180 0.000 1.093 57 D CA -2.175 51.926 54.000 0.168 0.000 0.850 57 D CB 1.893 42.783 40.800 0.151 0.000 1.046 57 D HN 0.222 nan 8.370 nan 0.000 0.507 58 P HA -0.007 nan 4.420 nan 0.000 0.249 58 P C -0.442 177.015 177.300 0.263 0.000 1.241 58 P CA 0.316 63.526 63.100 0.183 0.000 0.781 58 P CB -0.111 31.782 31.700 0.321 0.000 1.088 59 H N -0.509 118.654 119.070 0.155 0.000 3.059 59 H HA 0.391 4.947 4.556 -0.000 0.000 0.302 59 H C -1.161 174.235 175.328 0.114 0.000 1.264 59 H CA -0.686 55.449 56.048 0.144 0.000 1.615 59 H CB 1.112 30.986 29.762 0.186 0.000 1.795 59 H HN -0.192 nan 8.280 nan 0.000 0.556 60 V N 1.214 121.287 119.914 0.265 0.000 3.130 60 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 60 V C -1.151 174.922 176.094 -0.035 0.000 1.158 60 V CA -0.780 61.631 62.300 0.185 0.000 1.029 60 V CB 2.535 34.455 31.823 0.161 0.000 1.057 60 V HN 0.685 nan 8.190 nan 0.000 0.436 61 H N 3.447 122.689 119.070 0.286 0.000 2.646 61 H HA 0.564 5.119 4.556 -0.000 0.000 0.328 61 H C -0.289 175.134 175.328 0.158 0.000 0.998 61 H CA -0.478 55.721 56.048 0.252 0.000 1.225 61 H CB 2.061 31.926 29.762 0.172 0.000 1.457 61 H HN 0.550 nan 8.280 nan 0.000 0.505 62 I N 1.320 122.048 120.570 0.263 0.000 3.904 62 I HA -0.060 4.110 4.170 -0.000 0.000 0.235 62 I C 0.643 176.799 176.117 0.065 0.000 1.062 62 I CA 0.180 61.489 61.300 0.015 0.000 1.574 62 I CB -0.636 37.159 38.000 -0.342 0.000 1.503 62 I HN 0.387 nan 8.210 nan 0.000 0.463 63 Y N 3.378 123.701 120.300 0.039 0.000 2.436 63 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 63 Y C -0.719 175.289 175.900 0.180 0.000 1.049 63 Y CA -0.625 57.437 58.100 -0.063 0.000 1.294 63 Y CB 0.544 38.722 38.460 -0.470 0.000 1.179 63 Y HN 0.136 nan 8.280 nan 0.000 0.520 64 L N 10.025 131.012 121.223 -0.393 0.000 2.676 64 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 64 L C -2.880 173.903 176.870 -0.146 0.000 0.965 64 L CA -1.822 52.943 54.840 -0.127 0.000 0.920 64 L CB 1.686 43.824 42.059 0.131 0.000 1.260 64 L HN 0.415 nan 8.230 nan 0.000 0.422 65 P HA 0.283 nan 4.420 nan 0.000 0.269 65 P C -1.570 175.699 177.300 -0.051 0.000 1.209 65 P CA 0.238 63.194 63.100 -0.241 0.000 0.776 65 P CB 0.328 31.920 31.700 -0.180 0.000 0.876 66 F N 4.618 124.392 119.950 -0.294 0.000 2.730 66 F HA 0.379 4.906 4.527 -0.000 0.000 0.335 66 F C 0.128 175.766 175.800 -0.270 0.000 1.212 66 F CA -0.623 57.253 58.000 -0.208 0.000 1.016 66 F CB 0.630 39.554 39.000 -0.128 0.000 1.290 66 F HN 0.220 nan 8.300 nan 0.000 0.495 67 M N 2.722 121.856 119.600 -0.776 0.000 7.319 67 M HA -0.297 4.183 4.480 -0.000 0.000 0.321 67 M C 0.907 176.984 176.300 -0.371 0.000 0.480 67 M CA 2.123 57.066 55.300 -0.596 0.000 1.311 67 M CB -1.968 30.226 32.600 -0.677 0.000 0.421 67 M HN 0.838 nan 8.290 nan 0.000 0.817 68 A N -0.058 122.606 122.820 -0.261 0.000 2.577 68 A HA 0.490 4.810 4.320 -0.000 0.000 0.280 68 A C 0.616 178.084 177.584 -0.194 0.000 1.331 68 A CA 1.204 53.122 52.037 -0.197 0.000 0.935 68 A CB -0.062 18.877 19.000 -0.103 0.000 1.082 68 A HN 0.726 nan 8.150 nan 0.000 0.525 69 T N -1.690 112.684 114.554 -0.301 0.000 2.590 69 T HA 0.772 5.122 4.350 -0.000 0.000 0.282 69 T C -1.738 172.568 174.700 -0.655 0.000 0.989 69 T CA -0.387 61.574 62.100 -0.231 0.000 1.091 69 T CB 0.752 69.659 68.868 0.064 0.000 1.460 69 T HN 0.174 nan 8.240 nan 0.000 0.499 70 F N 0.339 120.379 119.950 0.148 0.000 2.641 70 F HA 0.715 5.242 4.527 -0.000 0.000 0.308 70 F C 0.416 176.253 175.800 0.061 0.000 1.105 70 F CA -1.081 56.965 58.000 0.077 0.000 0.964 70 F CB 1.431 40.427 39.000 -0.007 0.000 1.294 70 F HN 0.760 nan 8.300 nan 0.000 0.442 71 A N 1.957 124.816 122.820 0.065 0.000 2.507 71 A HA 0.245 4.565 4.320 -0.000 0.000 0.235 71 A C 1.136 178.597 177.584 -0.204 0.000 1.070 71 A CA -0.155 51.616 52.037 -0.443 0.000 0.768 71 A CB 0.375 19.044 19.000 -0.550 0.000 1.011 71 A HN 0.759 nan 8.150 nan 0.000 0.502 72 K N 0.423 120.646 120.400 -0.294 0.000 2.243 72 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 72 K C -0.127 176.412 176.600 -0.101 0.000 1.051 72 K CA 0.555 56.762 56.287 -0.133 0.000 0.970 72 K CB -0.087 32.333 32.500 -0.133 0.000 0.755 72 K HN 0.705 nan 8.250 nan 0.000 0.465 73 D N 1.379 121.709 120.400 -0.117 0.000 2.304 73 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 73 D C 0.480 176.719 176.300 -0.101 0.000 1.089 73 D CA 0.185 54.139 54.000 -0.077 0.000 0.910 73 D CB 1.413 42.199 40.800 -0.024 0.000 1.199 73 D HN 0.129 nan 8.370 nan 0.000 0.426 74 T N -1.296 113.201 114.554 -0.095 0.000 2.884 74 T HA 0.231 4.581 4.350 -0.000 0.000 0.277 74 T C 1.245 175.829 174.700 -0.193 0.000 0.976 74 T CA -0.296 61.736 62.100 -0.112 0.000 0.956 74 T CB 0.575 69.420 68.868 -0.037 0.000 1.113 74 T HN 0.290 nan 8.240 nan 0.000 0.554 75 H N -0.654 118.393 119.070 -0.038 0.000 2.387 75 H HA -0.007 4.548 4.556 -0.000 0.000 0.299 75 H C 2.269 177.579 175.328 -0.029 0.000 1.090 75 H CA 1.790 57.807 56.048 -0.050 0.000 1.332 75 H CB 0.087 29.802 29.762 -0.079 0.000 1.386 75 H HN 0.681 nan 8.280 nan 0.000 0.516 76 E N 0.492 120.729 120.200 0.061 0.000 2.031 76 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 76 E C 2.255 178.950 176.600 0.159 0.000 0.994 76 E CA 1.998 58.442 56.400 0.073 0.000 0.800 76 E CB -0.077 29.641 29.700 0.030 0.000 0.752 76 E HN 0.625 nan 8.360 nan 0.000 0.447 77 T N -2.161 112.421 114.554 0.047 0.000 2.821 77 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 77 T C 2.051 176.715 174.700 -0.060 0.000 1.046 77 T CA 1.390 63.489 62.100 -0.000 0.000 1.139 77 T CB -0.741 68.115 68.868 -0.020 0.000 0.871 77 T HN 0.190 nan 8.240 nan 0.000 0.454 78 G N 1.644 110.382 108.800 -0.103 0.000 2.402 78 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 78 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 78 G C 2.018 176.769 174.900 -0.248 0.000 1.162 78 G CA 1.333 46.305 45.100 -0.215 0.000 0.777 78 G HN 0.717 nan 8.290 nan 0.000 0.539 79 S N 0.495 116.124 115.700 -0.119 0.000 2.383 79 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 79 S C 2.101 176.757 174.600 0.093 0.000 1.026 79 S CA 1.658 59.895 58.200 0.061 0.000 0.981 79 S CB -0.254 63.149 63.200 0.338 0.000 0.818 79 S HN 0.462 nan 8.310 nan 0.000 0.472 80 K N 1.831 122.231 120.400 0.001 0.000 2.032 80 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 80 K C 2.327 178.683 176.600 -0.408 0.000 1.048 80 K CA 1.331 57.323 56.287 -0.493 0.000 0.927 80 K CB -0.750 31.230 32.500 -0.867 0.000 0.712 80 K HN 0.428 nan 8.250 nan 0.000 0.441 81 A N 1.058 123.722 122.820 -0.260 0.000 1.902 81 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 81 A C 2.363 179.853 177.584 -0.156 0.000 1.181 81 A CA 1.937 53.859 52.037 -0.192 0.000 0.623 81 A CB -0.921 18.001 19.000 -0.129 0.000 0.818 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 A N -0.241 122.493 122.820 -0.143 0.000 1.883 82 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 82 A C 2.201 179.795 177.584 0.016 0.000 1.186 82 A CA 1.672 53.670 52.037 -0.064 0.000 0.624 82 A CB -0.670 18.316 19.000 -0.022 0.000 0.822 82 A HN 0.484 nan 8.150 nan 0.000 0.444 83 L N -1.119 120.130 121.223 0.043 0.000 2.046 83 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 83 L C 2.761 179.667 176.870 0.060 0.000 1.077 83 L CA 1.067 55.974 54.840 0.111 0.000 0.747 83 L CB -0.425 41.765 42.059 0.219 0.000 0.896 83 L HN 0.335 nan 8.230 nan 0.000 0.432 84 M N -0.622 118.942 119.600 -0.059 0.000 2.202 84 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 84 M C 2.016 178.295 176.300 -0.035 0.000 1.063 84 M CA 1.586 56.818 55.300 -0.114 0.000 1.097 84 M CB -1.511 30.849 32.600 -0.400 0.000 1.382 84 M HN 0.301 nan 8.290 nan 0.000 0.413 85 G N -1.466 107.330 108.800 -0.007 0.000 3.141 85 G HA2 0.334 4.294 3.960 -0.000 0.000 0.218 85 G HA3 0.334 4.294 3.960 -0.000 0.000 0.218 85 G C 1.089 176.049 174.900 0.099 0.000 1.170 85 G CA 0.485 45.605 45.100 0.033 0.000 0.769 85 G HN 0.645 nan 8.290 nan 0.000 0.546 86 G N -0.835 108.057 108.800 0.152 0.000 2.157 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 86 G C 0.276 175.372 174.900 0.327 0.000 0.982 86 G CA 0.285 45.555 45.100 0.283 0.000 0.650 86 G HN 0.546 nan 8.290 nan 0.000 0.527 87 T N 1.384 116.065 114.554 0.212 0.000 2.733 87 T HA 0.513 4.863 4.350 -0.000 0.000 0.294 87 T C 1.478 176.295 174.700 0.195 0.000 0.956 87 T CA 0.517 62.743 62.100 0.211 0.000 0.987 87 T CB 1.318 70.274 68.868 0.147 0.000 0.920 87 T HN 0.573 nan 8.240 nan 0.000 0.470 88 T N -0.251 114.410 114.554 0.178 0.000 3.014 88 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 88 T C 0.725 175.506 174.700 0.135 0.000 1.060 88 T CA -0.045 62.150 62.100 0.158 0.000 1.040 88 T CB 0.333 69.268 68.868 0.111 0.000 0.971 88 T HN 0.463 nan 8.240 nan 0.000 0.497 89 T N 2.246 116.870 114.554 0.117 0.000 2.886 89 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 89 T C -1.693 173.071 174.700 0.108 0.000 1.012 89 T CA -0.812 61.308 62.100 0.033 0.000 0.982 89 T CB 1.518 70.365 68.868 -0.034 0.000 1.018 89 T HN 0.432 nan 8.240 nan 0.000 0.451 90 Y N 0.621 120.943 120.300 0.037 0.000 2.536 90 Y HA 0.860 5.410 4.550 -0.000 0.000 0.347 90 Y C -1.132 174.734 175.900 -0.056 0.000 1.000 90 Y CA -1.803 56.305 58.100 0.013 0.000 1.051 90 Y CB 0.955 39.434 38.460 0.031 0.000 1.259 90 Y HN 0.475 nan 8.280 nan 0.000 0.468 91 I N 2.716 123.288 120.570 0.004 0.000 2.382 91 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 91 I C -0.476 175.608 176.117 -0.056 0.000 1.007 91 I CA -0.702 60.456 61.300 -0.236 0.000 1.142 91 I CB 1.590 39.230 38.000 -0.600 0.000 1.289 91 I HN 0.745 nan 8.210 nan 0.000 0.453 92 E N 6.800 127.017 120.200 0.028 0.000 2.249 92 E HA 0.314 4.664 4.350 -0.000 0.000 0.280 92 E C -0.540 176.175 176.600 0.191 0.000 1.016 92 E CA -0.897 55.637 56.400 0.224 0.000 0.830 92 E CB 1.011 31.021 29.700 0.517 0.000 1.081 92 E HN 0.417 nan 8.360 nan 0.000 0.395 93 M N 3.775 123.422 119.600 0.079 0.000 2.292 93 M HA 0.053 4.533 4.480 -0.000 0.000 0.342 93 M C -0.196 176.069 176.300 -0.057 0.000 1.538 93 M CA -0.195 55.132 55.300 0.044 0.000 1.163 93 M CB -0.321 32.267 32.600 -0.020 0.000 1.823 93 M HN 0.510 nan 8.290 nan 0.000 0.462 94 C N 5.842 124.990 119.300 -0.253 0.000 2.349 94 C HA 0.384 4.844 4.460 -0.000 0.000 0.348 94 C C 0.419 174.942 174.990 -0.779 0.000 1.223 94 C CA -0.320 58.082 59.018 -1.026 0.000 1.746 94 C CB -1.055 26.313 27.740 -0.620 0.000 2.360 94 C HN 0.908 nan 8.230 nan 0.000 0.533 95 C N 8.946 127.570 119.300 -1.126 0.000 3.094 95 C HA 0.325 4.785 4.460 -0.000 0.000 0.262 95 C C -2.035 173.072 174.990 0.194 0.000 1.459 95 C CA -0.925 58.000 59.018 -0.155 0.000 1.570 95 C CB -1.009 26.830 27.740 0.164 0.000 2.056 95 C HN 0.805 nan 8.230 nan 0.000 0.499 96 P HA 0.157 nan 4.420 nan 0.000 0.269 96 P C 0.249 177.642 177.300 0.154 0.000 1.209 96 P CA 0.896 64.153 63.100 0.262 0.000 0.776 96 P CB 0.943 32.749 31.700 0.177 0.000 0.876 97 S N 2.202 117.867 115.700 -0.058 0.000 2.686 97 S HA 0.245 4.715 4.470 -0.000 0.000 0.270 97 S C 1.433 175.866 174.600 -0.278 0.000 1.194 97 S CA -0.591 57.283 58.200 -0.544 0.000 0.990 97 S CB 0.863 63.665 63.200 -0.663 0.000 1.029 97 S HN 0.482 nan 8.310 nan 0.000 0.560 98 R N 0.461 120.770 120.500 -0.319 0.000 2.159 98 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 98 R C 0.827 177.062 176.300 -0.108 0.000 1.131 98 R CA 1.602 57.602 56.100 -0.166 0.000 0.982 98 R CB -0.490 29.705 30.300 -0.175 0.000 0.868 98 R HN 0.678 nan 8.270 nan 0.000 0.453 99 N N 0.671 119.311 118.700 -0.099 0.000 2.398 99 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 99 N C -0.767 174.732 175.510 -0.018 0.000 1.122 99 N CA 0.495 53.517 53.050 -0.047 0.000 0.866 99 N CB 0.271 38.746 38.487 -0.020 0.000 0.970 99 N HN 0.208 nan 8.380 nan 0.000 0.462 100 D N 0.305 120.697 120.400 -0.013 0.000 2.228 100 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 100 D C -0.517 175.798 176.300 0.025 0.000 0.995 100 D CA -0.432 53.587 54.000 0.032 0.000 0.903 100 D CB 1.554 42.405 40.800 0.085 0.000 1.205 100 D HN -0.002 nan 8.370 nan 0.000 0.459 101 D N -0.111 120.312 120.400 0.039 0.000 2.383 101 D HA 0.297 4.936 4.640 -0.000 0.000 0.252 101 D C 0.836 177.165 176.300 0.048 0.000 1.166 101 D CA -0.370 53.647 54.000 0.028 0.000 0.879 101 D CB 1.125 41.943 40.800 0.031 0.000 1.164 101 D HN 0.310 nan 8.370 nan 0.000 0.462 102 A N 3.747 126.578 122.820 0.019 0.000 1.902 102 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 102 A C 1.869 179.496 177.584 0.072 0.000 1.181 102 A CA 0.908 52.961 52.037 0.027 0.000 0.623 102 A CB -0.649 18.329 19.000 -0.037 0.000 0.818 102 A HN 0.666 nan 8.150 nan 0.000 0.443 103 L N 0.182 121.440 121.223 0.058 0.000 2.056 103 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 103 L C 2.199 179.150 176.870 0.134 0.000 1.078 103 L CA 2.342 57.245 54.840 0.105 0.000 0.749 103 L CB -0.681 41.419 42.059 0.068 0.000 0.901 103 L HN 0.524 nan 8.230 nan 0.000 0.433 104 E N -0.666 119.593 120.200 0.097 0.000 2.118 104 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 104 E C 2.058 178.743 176.600 0.141 0.000 0.992 104 E CA 1.012 57.468 56.400 0.093 0.000 0.804 104 E CB -0.509 29.235 29.700 0.075 0.000 0.741 104 E HN 0.696 nan 8.360 nan 0.000 0.458 105 G N 0.647 109.565 108.800 0.196 0.000 2.421 105 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 105 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 105 G C 1.396 176.510 174.900 0.356 0.000 1.171 105 G CA 0.856 46.156 45.100 0.334 0.000 0.775 105 G HN 0.266 nan 8.290 nan 0.000 0.543 106 Y N 1.421 121.771 120.300 0.084 0.000 2.128 106 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 106 Y C 2.985 178.886 175.900 0.002 0.000 1.154 106 Y CA 2.227 60.318 58.100 -0.015 0.000 1.149 106 Y CB -0.472 37.964 38.460 -0.040 0.000 0.976 106 Y HN 0.325 nan 8.280 nan 0.000 0.505 107 Q N -0.672 119.082 119.800 -0.077 0.000 2.170 107 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 107 Q C 2.181 178.087 176.000 -0.157 0.000 0.976 107 Q CA 1.498 57.190 55.803 -0.184 0.000 0.858 107 Q CB -0.353 28.360 28.738 -0.041 0.000 0.907 107 Q HN 0.496 nan 8.270 nan 0.000 0.433 108 L N -0.125 121.066 121.223 -0.053 0.000 1.994 108 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 108 L C 1.873 178.621 176.870 -0.204 0.000 1.071 108 L CA 1.802 56.572 54.840 -0.117 0.000 0.745 108 L CB -0.687 41.338 42.059 -0.056 0.000 0.892 108 L HN 0.364 nan 8.230 nan 0.000 0.431 109 W N 0.413 121.561 121.300 -0.253 0.000 2.338 109 W HA -0.260 4.400 4.660 -0.000 0.000 0.304 109 W C 2.702 179.016 176.519 -0.342 0.000 1.212 109 W CA 1.847 59.040 57.345 -0.254 0.000 1.264 109 W CB -0.291 28.968 29.460 -0.335 0.000 1.142 109 W HN 0.306 nan 8.180 nan 0.000 0.512 110 K N 0.828 121.042 120.400 -0.310 0.000 2.063 110 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 110 K C 2.291 178.815 176.600 -0.126 0.000 1.048 110 K CA 2.178 58.336 56.287 -0.215 0.000 0.928 110 K CB -0.304 31.904 32.500 -0.488 0.000 0.713 110 K HN 0.036 nan 8.250 nan 0.000 0.442 111 S N 0.276 115.867 115.700 -0.182 0.000 2.406 111 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 111 S C 1.730 176.211 174.600 -0.197 0.000 1.020 111 S CA 0.581 58.682 58.200 -0.164 0.000 0.965 111 S CB -0.091 63.010 63.200 -0.164 0.000 0.798 111 S HN 0.188 nan 8.310 nan 0.000 0.488 112 K N 1.906 122.147 120.400 -0.265 0.000 2.057 112 K HA 0.146 4.466 4.320 -0.000 0.000 0.207 112 K C 2.449 178.840 176.600 -0.349 0.000 1.049 112 K CA 1.442 57.568 56.287 -0.268 0.000 0.931 112 K CB -0.973 31.364 32.500 -0.271 0.000 0.714 112 K HN 0.542 nan 8.250 nan 0.000 0.440 113 A N 1.185 123.645 122.820 -0.601 0.000 1.975 113 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 113 A C 1.049 178.431 177.584 -0.337 0.000 1.170 113 A CA 0.111 51.619 52.037 -0.881 0.000 0.656 113 A CB -0.216 18.199 19.000 -0.976 0.000 0.821 113 A HN 0.365 nan 8.150 nan 0.000 0.449 114 E N -0.275 119.841 120.200 -0.139 0.000 2.493 114 E HA 0.303 4.653 4.350 -0.000 0.000 0.255 114 E C 1.134 177.712 176.600 -0.037 0.000 0.999 114 E CA 0.583 56.974 56.400 -0.015 0.000 0.934 114 E CB -0.135 29.558 29.700 -0.011 0.000 0.940 114 E HN 0.688 nan 8.360 nan 0.000 0.473 115 G N 4.583 113.384 108.800 0.000 0.000 2.189 115 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 115 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 115 G C 0.527 175.401 174.900 -0.044 0.000 0.975 115 G CA 0.438 45.531 45.100 -0.012 0.000 0.644 115 G HN 0.669 nan 8.290 nan 0.000 0.537 116 N N -0.273 118.384 118.700 -0.071 0.000 2.177 116 N HA 0.215 4.955 4.740 -0.000 0.000 0.218 116 N C 0.106 175.553 175.510 -0.105 0.000 1.182 116 N CA 0.604 53.595 53.050 -0.098 0.000 0.882 116 N CB 1.115 39.562 38.487 -0.067 0.000 1.052 116 N HN 0.340 nan 8.380 nan 0.000 0.519 117 S N -0.388 115.280 115.700 -0.054 0.000 2.475 117 S HA 0.336 4.806 4.470 -0.000 0.000 0.298 117 S C 0.498 175.160 174.600 0.104 0.000 1.119 117 S CA -0.440 57.796 58.200 0.061 0.000 1.085 117 S CB 0.727 63.996 63.200 0.115 0.000 1.028 117 S HN 0.084 nan 8.310 nan 0.000 0.489 118 Y N 2.146 122.610 120.300 0.273 0.000 2.516 118 Y HA 0.145 4.695 4.550 -0.000 0.000 0.291 118 Y C 1.256 177.358 175.900 0.336 0.000 1.131 118 Y CA -0.046 58.251 58.100 0.328 0.000 1.281 118 Y CB -0.193 38.508 38.460 0.401 0.000 1.013 118 Y HN 0.773 nan 8.280 nan 0.000 0.554 119 C N -2.481 117.081 119.300 0.436 0.000 3.236 119 C HA 0.570 5.030 4.460 -0.000 0.000 0.312 119 C C -0.598 174.517 174.990 0.208 0.000 1.374 119 C CA -1.515 57.688 59.018 0.308 0.000 1.455 119 C CB 1.380 29.312 27.740 0.320 0.000 1.834 119 C HN 0.024 nan 8.230 nan 0.000 0.460 120 D N 0.812 121.230 120.400 0.031 0.000 2.357 120 D HA 0.576 5.216 4.640 -0.000 0.000 0.242 120 D C -0.462 175.681 176.300 -0.263 0.000 1.153 120 D CA 0.769 54.682 54.000 -0.144 0.000 0.918 120 D CB 0.550 41.213 40.800 -0.228 0.000 1.181 120 D HN 0.851 nan 8.370 nan 0.000 0.435 121 Y N -2.716 117.282 120.300 -0.503 0.000 2.689 121 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 121 Y C -0.667 174.860 175.900 -0.621 0.000 1.208 121 Y CA -0.971 56.640 58.100 -0.816 0.000 1.055 121 Y CB 1.262 38.985 38.460 -1.229 0.000 1.304 121 Y HN 0.343 nan 8.280 nan 0.000 0.455 122 T N 0.161 114.353 114.554 -0.603 0.000 2.645 122 T HA 0.732 5.082 4.350 -0.000 0.000 0.300 122 T C -2.244 172.007 174.700 -0.750 0.000 1.210 122 T CA -0.724 61.008 62.100 -0.613 0.000 1.034 122 T CB 0.916 69.559 68.868 -0.375 0.000 1.537 122 T HN 0.535 nan 8.240 nan 0.000 0.492 123 F N 0.998 120.898 119.950 -0.084 0.000 2.593 123 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 123 F C 0.194 175.836 175.800 -0.264 0.000 1.060 123 F CA -0.963 56.976 58.000 -0.102 0.000 0.940 123 F CB 1.515 40.584 39.000 0.116 0.000 1.268 123 F HN 0.431 nan 8.300 nan 0.000 0.475 124 H N 1.995 121.120 119.070 0.092 0.000 2.467 124 H HA 0.366 4.922 4.556 -0.000 0.000 0.326 124 H C -0.767 174.592 175.328 0.052 0.000 1.094 124 H CA -0.725 55.315 56.048 -0.013 0.000 1.253 124 H CB 1.963 31.629 29.762 -0.160 0.000 1.439 124 H HN 0.476 nan 8.280 nan 0.000 0.479 125 M N 2.798 122.528 119.600 0.215 0.000 2.084 125 M HA 0.376 4.856 4.480 -0.000 0.000 0.351 125 M C -0.271 176.081 176.300 0.087 0.000 1.240 125 M CA -0.433 54.937 55.300 0.115 0.000 1.083 125 M CB 0.274 32.934 32.600 0.100 0.000 1.593 125 M HN 0.630 nan 8.290 nan 0.000 0.463 126 A N 4.895 127.745 122.820 0.049 0.000 2.488 126 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 126 A C -0.591 177.028 177.584 0.058 0.000 1.083 126 A CA -0.534 51.575 52.037 0.121 0.000 0.768 126 A CB 0.006 19.180 19.000 0.291 0.000 1.017 126 A HN 0.721 nan 8.150 nan 0.000 0.496 127 V N 3.755 123.702 119.914 0.055 0.000 2.275 127 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 127 V C 0.917 177.093 176.094 0.137 0.000 1.028 127 V CA 0.418 62.719 62.300 0.002 0.000 0.810 127 V CB 0.593 32.349 31.823 -0.110 0.000 1.043 127 V HN 1.063 nan 8.190 nan 0.000 0.453 128 S N 2.758 118.535 115.700 0.129 0.000 2.557 128 S HA 0.302 4.772 4.470 -0.000 0.000 0.223 128 S C 0.285 174.923 174.600 0.062 0.000 0.969 128 S CA -0.444 57.842 58.200 0.144 0.000 0.927 128 S CB -0.148 63.092 63.200 0.067 0.000 0.806 128 S HN 0.846 nan 8.310 nan 0.000 0.489 129 K N -0.697 119.740 120.400 0.061 0.000 2.642 129 K HA 0.535 4.855 4.320 -0.000 0.000 0.290 129 K C -2.221 174.445 176.600 0.109 0.000 1.006 129 K CA -0.897 55.429 56.287 0.065 0.000 0.869 129 K CB 0.501 33.004 32.500 0.005 0.000 1.499 129 K HN 0.015 nan 8.250 nan 0.000 0.403 130 F N 2.044 121.993 119.950 -0.003 0.000 2.536 130 F HA 0.410 4.937 4.527 -0.000 0.000 0.322 130 F C -1.678 174.127 175.800 0.008 0.000 1.144 130 F CA 0.041 58.041 58.000 -0.000 0.000 0.924 130 F CB 1.493 40.505 39.000 0.020 0.000 1.181 130 F HN 0.832 nan 8.300 nan 0.000 0.438 131 D N 1.852 122.151 120.400 -0.169 0.000 2.664 131 D HA 0.282 4.922 4.640 -0.000 0.000 0.292 131 D C 0.285 176.467 176.300 -0.195 0.000 1.214 131 D CA -0.644 53.330 54.000 -0.043 0.000 0.932 131 D CB 0.765 41.550 40.800 -0.025 0.000 1.420 131 D HN 0.283 nan 8.370 nan 0.000 0.471 132 E N -0.061 120.105 120.200 -0.057 0.000 2.085 132 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 132 E C 1.580 178.117 176.600 -0.105 0.000 0.994 132 E CA 1.452 57.820 56.400 -0.054 0.000 0.801 132 E CB -0.077 29.626 29.700 0.004 0.000 0.743 132 E HN 0.496 nan 8.360 nan 0.000 0.453 133 K N 0.159 120.500 120.400 -0.098 0.000 2.057 133 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 133 K C 1.968 178.482 176.600 -0.144 0.000 1.049 133 K CA 1.751 57.984 56.287 -0.091 0.000 0.931 133 K CB -0.113 32.348 32.500 -0.066 0.000 0.714 133 K HN 0.103 nan 8.250 nan 0.000 0.440 134 T N 0.785 115.201 114.554 -0.231 0.000 2.746 134 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 134 T C 1.584 176.054 174.700 -0.384 0.000 1.039 134 T CA 1.581 63.492 62.100 -0.314 0.000 1.142 134 T CB -0.219 68.426 68.868 -0.370 0.000 0.866 134 T HN 0.438 nan 8.240 nan 0.000 0.444 135 E N 0.719 120.619 120.200 -0.501 0.000 2.065 135 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 135 E C 2.476 179.015 176.600 -0.102 0.000 1.016 135 E CA 1.511 57.738 56.400 -0.289 0.000 0.818 135 E CB -0.583 29.043 29.700 -0.124 0.000 0.749 135 E HN 0.505 nan 8.360 nan 0.000 0.453 136 G N -0.026 108.726 108.800 -0.080 0.000 2.422 136 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 136 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 136 G C 1.445 176.326 174.900 -0.031 0.000 1.146 136 G CA 0.842 45.925 45.100 -0.030 0.000 0.769 136 G HN 0.313 nan 8.290 nan 0.000 0.547 137 Q N -0.319 119.444 119.800 -0.062 0.000 2.084 137 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 137 Q C 2.653 178.621 176.000 -0.054 0.000 0.978 137 Q CA 0.920 56.694 55.803 -0.050 0.000 0.844 137 Q CB -0.250 28.451 28.738 -0.061 0.000 0.898 137 Q HN 0.449 nan 8.270 nan 0.000 0.426 138 L N 0.047 121.222 121.223 -0.080 0.000 2.141 138 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 138 L C 2.432 179.341 176.870 0.066 0.000 1.094 138 L CA 1.037 55.855 54.840 -0.035 0.000 0.763 138 L CB -0.310 41.688 42.059 -0.101 0.000 0.908 138 L HN 0.160 nan 8.230 nan 0.000 0.437 139 R N -0.110 120.425 120.500 0.057 0.000 2.092 139 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 139 R C 2.180 178.506 176.300 0.043 0.000 1.119 139 R CA 1.305 57.451 56.100 0.076 0.000 0.970 139 R CB -0.180 30.160 30.300 0.066 0.000 0.864 139 R HN 0.379 nan 8.270 nan 0.000 0.440 140 E N 0.861 121.073 120.200 0.019 0.000 2.072 140 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 140 E C 1.863 178.453 176.600 -0.015 0.000 0.985 140 E CA 0.950 57.359 56.400 0.015 0.000 0.801 140 E CB 0.040 29.753 29.700 0.022 0.000 0.750 140 E HN 0.265 nan 8.360 nan 0.000 0.452 141 I N 0.119 120.638 120.570 -0.085 0.000 2.179 141 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 141 I C 2.275 178.296 176.117 -0.159 0.000 1.088 141 I CA 0.694 61.823 61.300 -0.285 0.000 1.357 141 I CB -0.149 37.596 38.000 -0.424 0.000 1.051 141 I HN 0.054 nan 8.210 nan 0.000 0.409 142 V N 1.029 120.931 119.914 -0.021 0.000 2.407 142 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 142 V C 2.674 178.772 176.094 0.007 0.000 1.055 142 V CA 1.909 64.215 62.300 0.010 0.000 1.049 142 V CB -0.985 30.870 31.823 0.053 0.000 0.662 142 V HN 0.504 nan 8.190 nan 0.000 0.455 143 A N -0.272 122.559 122.820 0.019 0.000 2.070 143 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 143 A C 1.917 179.520 177.584 0.031 0.000 1.159 143 A CA 1.875 53.929 52.037 0.028 0.000 0.656 143 A CB -0.522 18.499 19.000 0.034 0.000 0.800 143 A HN 0.558 nan 8.150 nan 0.000 0.453 144 D N -1.963 118.457 120.400 0.032 0.000 2.349 144 D HA 0.261 4.901 4.640 -0.000 0.000 0.224 144 D C 1.169 177.513 176.300 0.073 0.000 1.029 144 D CA 1.182 55.227 54.000 0.074 0.000 0.879 144 D CB -0.061 40.831 40.800 0.153 0.000 0.906 144 D HN 0.499 nan 8.370 nan 0.000 0.528 145 G N -0.052 108.768 108.800 0.034 0.000 2.192 145 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 145 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 145 G C 0.006 174.919 174.900 0.021 0.000 0.999 145 G CA -0.155 44.960 45.100 0.025 0.000 0.659 145 G HN 0.204 nan 8.290 nan 0.000 0.503 146 I N 3.095 123.672 120.570 0.011 0.000 2.281 146 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 146 I C 1.383 177.496 176.117 -0.007 0.000 1.085 146 I CA 0.256 61.566 61.300 0.017 0.000 1.257 146 I CB 0.617 38.605 38.000 -0.020 0.000 1.430 146 I HN 0.313 nan 8.210 nan 0.000 0.489 147 S N 2.986 118.682 115.700 -0.007 0.000 2.582 147 S HA 0.236 4.705 4.470 -0.000 0.000 0.234 147 S C 0.404 174.973 174.600 -0.052 0.000 0.961 147 S CA -0.489 57.680 58.200 -0.053 0.000 0.953 147 S CB -0.207 62.976 63.200 -0.029 0.000 0.800 147 S HN 0.603 nan 8.310 nan 0.000 0.471 148 S N 0.401 116.100 115.700 -0.001 0.000 2.541 148 S HA 0.823 5.293 4.470 -0.000 0.000 0.280 148 S C -0.937 173.743 174.600 0.134 0.000 1.112 148 S CA -0.732 57.499 58.200 0.051 0.000 0.925 148 S CB 0.878 64.251 63.200 0.288 0.000 1.067 148 S HN 0.091 nan 8.310 nan 0.000 0.479 152 F N 3.646 123.647 119.950 0.085 0.000 2.493 152 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 152 F C -0.136 175.701 175.800 0.063 0.000 1.126 152 F CA -0.605 57.454 58.000 0.098 0.000 0.937 152 F CB 2.029 41.143 39.000 0.189 0.000 1.146 152 F HN 0.261 nan 8.300 nan 0.000 0.442 153 L N 3.435 124.777 121.223 0.197 0.000 2.657 153 L HA 0.472 4.812 4.340 -0.000 0.000 0.239 153 L C 0.077 177.009 176.870 0.102 0.000 1.215 153 L CA 0.031 54.940 54.840 0.115 0.000 1.161 153 L CB -0.123 41.968 42.059 0.053 0.000 1.436 153 L HN 0.702 nan 8.230 nan 0.000 0.414 154 S N -0.850 114.884 115.700 0.056 0.000 2.660 154 S HA 0.414 4.884 4.470 -0.000 0.000 0.264 154 S C -1.471 173.094 174.600 -0.059 0.000 1.131 154 S CA -0.586 57.511 58.200 -0.171 0.000 0.846 154 S CB 0.575 63.414 63.200 -0.603 0.000 1.151 154 S HN 0.321 nan 8.310 nan 0.000 0.486 155 Y N -0.140 120.224 120.300 0.107 0.000 3.001 155 Y HA -0.136 4.414 4.550 -0.000 0.000 0.187 155 Y C 0.368 176.379 175.900 0.184 0.000 1.462 155 Y CA 0.867 59.062 58.100 0.159 0.000 0.936 155 Y CB -1.519 37.021 38.460 0.133 0.000 1.337 155 Y HN 0.562 nan 8.280 nan 0.000 0.428 156 K N 1.366 121.897 120.400 0.217 0.000 2.489 156 K HA 0.023 4.343 4.320 -0.000 0.000 0.278 156 K C 0.979 177.577 176.600 -0.003 0.000 1.000 156 K CA 1.067 57.414 56.287 0.099 0.000 1.012 156 K CB -0.030 32.503 32.500 0.054 0.000 0.903 156 K HN 0.691 nan 8.250 nan 0.000 0.485 157 N N 1.448 120.068 118.700 -0.134 0.000 2.955 157 N HA -0.246 4.494 4.740 -0.000 0.000 0.230 157 N C -0.062 175.045 175.510 -0.672 0.000 0.891 157 N CA 1.402 54.206 53.050 -0.411 0.000 1.002 157 N CB -0.825 37.303 38.487 -0.598 0.000 1.063 157 N HN 0.417 nan 8.380 nan 0.000 0.601 158 F N -1.988 117.921 119.950 -0.069 0.000 2.549 158 F HA 0.415 4.942 4.527 -0.000 0.000 0.275 158 F C 1.238 176.697 175.800 -0.569 0.000 0.990 158 F CA 0.239 58.080 58.000 -0.265 0.000 1.274 158 F CB 0.058 38.974 39.000 -0.140 0.000 1.064 158 F HN -0.076 nan 8.300 nan 0.000 0.715 159 F N -0.495 119.518 119.950 0.105 0.000 2.784 159 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 159 F C 1.518 177.386 175.800 0.112 0.000 1.026 159 F CA -0.331 57.646 58.000 -0.038 0.000 1.188 159 F CB -0.397 38.296 39.000 -0.513 0.000 0.999 159 F HN -0.154 nan 8.300 nan 0.000 0.605 160 G N 1.592 110.570 108.800 0.297 0.000 2.483 160 G HA2 0.434 4.394 3.960 -0.000 0.000 0.248 160 G HA3 0.434 4.394 3.960 -0.000 0.000 0.248 160 G C -0.559 174.437 174.900 0.161 0.000 1.248 160 G CA -0.212 45.037 45.100 0.247 0.000 0.838 160 G HN 0.026 nan 8.290 nan 0.000 0.566 161 V N 0.594 120.597 119.914 0.148 0.000 2.532 161 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 161 V C 0.027 176.149 176.094 0.047 0.000 1.041 161 V CA -1.218 61.140 62.300 0.097 0.000 0.926 161 V CB 1.500 33.387 31.823 0.106 0.000 0.992 161 V HN 0.802 nan 8.190 nan 0.000 0.457 162 D N 1.865 122.287 120.400 0.037 0.000 2.414 162 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 162 D C 0.534 176.830 176.300 -0.007 0.000 1.252 162 D CA -0.286 53.723 54.000 0.015 0.000 0.999 162 D CB 0.512 41.327 40.800 0.026 0.000 1.093 162 D HN 0.463 nan 8.370 nan 0.000 0.515 163 D N -0.435 119.961 120.400 -0.006 0.000 2.144 163 D HA -0.014 4.626 4.640 -0.000 0.000 0.199 163 D C 2.103 178.494 176.300 0.151 0.000 0.984 163 D CA 1.661 55.655 54.000 -0.011 0.000 0.834 163 D CB -0.597 40.294 40.800 0.151 0.000 0.955 163 D HN 0.654 nan 8.370 nan 0.000 0.465 164 G N 0.515 109.385 108.800 0.117 0.000 2.408 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 164 G C 1.521 176.476 174.900 0.092 0.000 1.150 164 G CA 0.368 45.538 45.100 0.117 0.000 0.776 164 G HN 0.270 nan 8.290 nan 0.000 0.542 165 E N -0.431 119.808 120.200 0.065 0.000 2.077 165 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 165 E C 2.318 178.923 176.600 0.009 0.000 0.989 165 E CA 0.979 57.408 56.400 0.048 0.000 0.800 165 E CB -0.193 29.576 29.700 0.115 0.000 0.746 165 E HN 0.497 nan 8.360 nan 0.000 0.452 166 M N 0.012 119.635 119.600 0.037 0.000 2.086 166 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 166 M C 2.229 178.603 176.300 0.123 0.000 1.067 166 M CA 1.531 56.854 55.300 0.038 0.000 1.116 166 M CB -0.193 32.334 32.600 -0.121 0.000 1.348 166 M HN 0.128 nan 8.290 nan 0.000 0.407 167 Y N 1.148 121.535 120.300 0.145 0.000 2.128 167 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 167 Y C 2.269 178.146 175.900 -0.038 0.000 1.154 167 Y CA 2.441 60.647 58.100 0.177 0.000 1.149 167 Y CB -0.461 38.109 38.460 0.184 0.000 0.976 167 Y HN 0.397 nan 8.280 nan 0.000 0.505 168 Q N -1.076 118.677 119.800 -0.078 0.000 2.124 168 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 168 Q C 2.133 177.763 176.000 -0.616 0.000 0.977 168 Q CA 2.127 57.629 55.803 -0.501 0.000 0.850 168 Q CB -0.270 27.835 28.738 -1.055 0.000 0.901 168 Q HN 0.445 nan 8.270 nan 0.000 0.429 169 T N 0.996 115.306 114.554 -0.408 0.000 2.777 169 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 169 T C 1.660 176.440 174.700 0.132 0.000 1.040 169 T CA 0.841 62.943 62.100 0.004 0.000 1.141 169 T CB -0.079 68.867 68.868 0.129 0.000 0.868 169 T HN 0.046 nan 8.240 nan 0.000 0.444 170 L N 0.768 122.009 121.223 0.030 0.000 2.093 170 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 170 L C 2.598 179.431 176.870 -0.062 0.000 1.085 170 L CA 1.390 56.244 54.840 0.023 0.000 0.755 170 L CB -0.584 41.466 42.059 -0.014 0.000 0.904 170 L HN 0.027 nan 8.230 nan 0.000 0.435 171 R N -0.732 119.656 120.500 -0.187 0.000 2.075 171 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 171 R C 2.165 178.471 176.300 0.009 0.000 1.126 171 R CA 1.041 57.052 56.100 -0.149 0.000 0.963 171 R CB -1.096 29.071 30.300 -0.222 0.000 0.858 171 R HN 0.258 nan 8.270 nan 0.000 0.435 172 L N 0.913 122.190 121.223 0.089 0.000 2.046 172 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 172 L C 2.210 179.206 176.870 0.209 0.000 1.077 172 L CA 2.051 57.021 54.840 0.217 0.000 0.747 172 L CB -0.783 41.508 42.059 0.385 0.000 0.896 172 L HN 0.146 nan 8.230 nan 0.000 0.432 173 A N -0.490 122.463 122.820 0.222 0.000 1.908 173 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 173 A C 2.474 180.025 177.584 -0.055 0.000 1.181 173 A CA 2.110 54.157 52.037 0.016 0.000 0.627 173 A CB -0.690 18.307 19.000 -0.004 0.000 0.818 173 A HN 0.527 nan 8.150 nan 0.000 0.445 174 K N -0.283 120.110 120.400 -0.012 0.000 2.057 174 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 174 K C 2.114 178.749 176.600 0.058 0.000 1.049 174 K CA 1.682 57.964 56.287 -0.009 0.000 0.931 174 K CB -0.210 32.289 32.500 -0.001 0.000 0.714 174 K HN 0.632 nan 8.250 nan 0.000 0.440 175 E N 0.555 120.812 120.200 0.095 0.000 2.118 175 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 175 E C 1.761 178.501 176.600 0.232 0.000 0.992 175 E CA 1.159 57.657 56.400 0.165 0.000 0.804 175 E CB 0.012 29.794 29.700 0.137 0.000 0.741 175 E HN 0.386 nan 8.360 nan 0.000 0.458 176 L N -0.835 120.451 121.223 0.105 0.000 2.558 176 L HA 0.178 4.518 4.340 -0.000 0.000 0.225 176 L C 1.493 178.208 176.870 -0.260 0.000 1.128 176 L CA 0.439 55.317 54.840 0.063 0.000 0.868 176 L CB 0.189 42.262 42.059 0.023 0.000 1.006 176 L HN 0.411 nan 8.230 nan 0.000 0.454 177 G N 0.538 108.940 108.800 -0.665 0.000 2.143 177 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 177 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 177 G C 0.208 174.794 174.900 -0.522 0.000 0.991 177 G CA 0.085 44.426 45.100 -1.265 0.000 0.689 177 G HN 0.117 nan 8.290 nan 0.000 0.522 178 V N 1.203 120.898 119.914 -0.364 0.000 2.583 178 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 178 V C 1.112 177.088 176.094 -0.197 0.000 1.051 178 V CA -0.296 61.800 62.300 -0.340 0.000 1.010 178 V CB 1.736 33.137 31.823 -0.704 0.000 0.988 178 V HN 0.422 nan 8.190 nan 0.000 0.478 179 I N 5.154 125.677 120.570 -0.079 0.000 2.395 179 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 179 I C -0.368 175.740 176.117 -0.015 0.000 1.023 179 I CA -0.243 61.019 61.300 -0.064 0.000 1.350 179 I CB 1.312 39.260 38.000 -0.086 0.000 1.409 179 I HN 0.353 nan 8.210 nan 0.000 0.507 180 V N 6.589 126.546 119.914 0.072 0.000 2.348 180 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 180 V C 0.513 176.746 176.094 0.231 0.000 1.037 180 V CA -0.514 61.902 62.300 0.194 0.000 0.872 180 V CB 0.858 32.865 31.823 0.307 0.000 1.002 180 V HN 0.846 nan 8.190 nan 0.000 0.464 181 T N 2.421 117.015 114.554 0.067 0.000 2.909 181 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 181 T C -0.204 174.367 174.700 -0.215 0.000 1.005 181 T CA -0.233 61.863 62.100 -0.007 0.000 1.084 181 T CB 1.737 70.451 68.868 -0.256 0.000 0.975 181 T HN 1.125 nan 8.240 nan 0.000 0.509 182 A N 2.011 124.613 122.820 -0.364 0.000 2.459 182 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 182 A C -0.867 176.473 177.584 -0.407 0.000 1.039 182 A CA -0.922 50.756 52.037 -0.599 0.000 0.698 182 A CB 0.766 18.890 19.000 -1.460 0.000 1.261 182 A HN 1.151 nan 8.150 nan 0.000 0.405 183 H N 1.044 119.874 119.070 -0.399 0.000 2.723 183 H HA 0.453 5.009 4.556 -0.000 0.000 0.294 183 H C -0.827 174.485 175.328 -0.027 0.000 1.079 183 H CA -0.274 55.719 56.048 -0.092 0.000 1.411 183 H CB 0.522 30.366 29.762 0.136 0.000 1.439 183 H HN 0.597 nan 8.280 nan 0.000 0.474 184 C N 6.377 125.694 119.300 0.028 0.000 2.206 184 C HA 0.310 4.770 4.460 -0.000 0.000 0.324 184 C C 0.252 175.270 174.990 0.046 0.000 1.120 184 C CA -0.397 58.638 59.018 0.028 0.000 1.546 184 C CB -1.046 26.679 27.740 -0.025 0.000 2.023 184 C HN 0.930 nan 8.230 nan 0.000 0.448 185 E N 0.991 121.265 120.200 0.124 0.000 2.957 185 E HA 0.396 4.746 4.350 -0.000 0.000 0.169 185 E C -0.581 176.046 176.600 0.045 0.000 0.757 185 E CA -0.744 55.694 56.400 0.062 0.000 1.082 185 E CB 0.689 30.432 29.700 0.071 0.000 1.896 185 E HN 0.502 nan 8.360 nan 0.000 0.365 186 N N -0.220 118.495 118.700 0.025 0.000 2.500 186 N HA 0.223 4.963 4.740 -0.000 0.000 0.291 186 N C -0.422 175.095 175.510 0.011 0.000 1.092 186 N CA 0.114 53.177 53.050 0.021 0.000 0.890 186 N CB 1.861 40.361 38.487 0.020 0.000 1.466 186 N HN 0.492 nan 8.380 nan 0.000 0.507 187 A N 3.010 125.838 122.820 0.014 0.000 1.933 187 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 187 A C 1.792 179.392 177.584 0.026 0.000 1.175 187 A CA 1.649 53.695 52.037 0.015 0.000 0.628 187 A CB -0.323 18.701 19.000 0.039 0.000 0.814 187 A HN 0.764 nan 8.150 nan 0.000 0.444 188 E N 0.220 120.435 120.200 0.025 0.000 2.047 188 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 188 E C 1.873 178.489 176.600 0.027 0.000 0.987 188 E CA 1.310 57.725 56.400 0.025 0.000 0.799 188 E CB -0.372 29.341 29.700 0.021 0.000 0.752 188 E HN 0.587 nan 8.360 nan 0.000 0.449 189 L N -0.464 120.774 121.223 0.024 0.000 2.093 189 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 189 L C 2.425 179.314 176.870 0.032 0.000 1.085 189 L CA 0.759 55.615 54.840 0.025 0.000 0.755 189 L CB -0.485 41.587 42.059 0.021 0.000 0.904 189 L HN 0.084 nan 8.230 nan 0.000 0.435 190 V N 0.408 120.340 119.914 0.029 0.000 2.295 190 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 190 V C 2.650 178.784 176.094 0.067 0.000 1.049 190 V CA 2.126 64.450 62.300 0.041 0.000 1.024 190 V CB -1.314 30.519 31.823 0.017 0.000 0.648 190 V HN 0.565 nan 8.190 nan 0.000 0.447 191 G N -0.312 108.524 108.800 0.060 0.000 2.422 191 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 191 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 191 G C 1.725 176.657 174.900 0.053 0.000 1.146 191 G CA 0.373 45.513 45.100 0.066 0.000 0.769 191 G HN 0.312 nan 8.290 nan 0.000 0.547 192 R N 0.044 120.570 120.500 0.044 0.000 2.075 192 R HA 0.122 4.462 4.340 -0.000 0.000 0.232 192 R C 2.645 178.972 176.300 0.045 0.000 1.126 192 R CA 0.532 56.653 56.100 0.035 0.000 0.963 192 R CB -0.944 29.373 30.300 0.027 0.000 0.858 192 R HN 0.391 nan 8.270 nan 0.000 0.435 193 L N 0.849 122.108 121.223 0.059 0.000 2.093 193 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 193 L C 2.626 179.573 176.870 0.129 0.000 1.085 193 L CA 1.285 56.172 54.840 0.078 0.000 0.755 193 L CB -0.431 41.674 42.059 0.077 0.000 0.904 193 L HN 0.211 nan 8.230 nan 0.000 0.435 194 Q N -0.573 119.319 119.800 0.154 0.000 2.061 194 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 194 Q C 2.360 178.407 176.000 0.078 0.000 0.984 194 Q CA 1.425 57.347 55.803 0.199 0.000 0.846 194 Q CB -0.080 28.718 28.738 0.101 0.000 0.902 194 Q HN 0.436 nan 8.270 nan 0.000 0.421 195 Q N 0.616 120.436 119.800 0.034 0.000 2.079 195 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 195 Q C 1.849 177.850 176.000 0.002 0.000 0.974 195 Q CA 1.232 57.035 55.803 -0.000 0.000 0.840 195 Q CB -0.244 28.495 28.738 0.001 0.000 0.898 195 Q HN 0.291 nan 8.270 nan 0.000 0.430 196 K N 0.502 120.911 120.400 0.015 0.000 2.026 196 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 196 K C 2.185 178.768 176.600 -0.029 0.000 1.048 196 K CA 0.849 57.133 56.287 -0.006 0.000 0.929 196 K CB -0.084 32.417 32.500 0.001 0.000 0.713 196 K HN 0.104 nan 8.250 nan 0.000 0.439 197 L N 0.849 122.074 121.223 0.003 0.000 2.027 197 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 197 L C 2.408 179.244 176.870 -0.056 0.000 1.074 197 L CA 1.005 55.807 54.840 -0.063 0.000 0.745 197 L CB -0.384 41.717 42.059 0.070 0.000 0.898 197 L HN 0.218 nan 8.230 nan 0.000 0.433 198 L N -0.346 120.888 121.223 0.019 0.000 2.079 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 198 L C 2.857 179.695 176.870 -0.052 0.000 1.081 198 L CA 1.565 56.389 54.840 -0.027 0.000 0.752 198 L CB -0.687 41.325 42.059 -0.078 0.000 0.896 198 L HN 0.422 nan 8.230 nan 0.000 0.433 199 S N -0.558 115.112 115.700 -0.051 0.000 2.442 199 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 199 S C 1.485 176.047 174.600 -0.064 0.000 1.007 199 S CA 1.104 59.275 58.200 -0.049 0.000 0.965 199 S CB -0.300 62.877 63.200 -0.039 0.000 0.773 199 S HN 0.535 nan 8.310 nan 0.000 0.504 200 E N 0.486 120.626 120.200 -0.099 0.000 2.479 200 E HA 0.304 4.653 4.350 -0.000 0.000 0.193 200 E C 1.114 177.634 176.600 -0.134 0.000 1.049 200 E CA 0.128 56.452 56.400 -0.126 0.000 0.870 200 E CB -0.060 29.529 29.700 -0.185 0.000 0.944 200 E HN 0.686 nan 8.360 nan 0.000 0.492 201 G N 2.410 111.147 108.800 -0.105 0.000 2.153 201 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 201 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 201 G C 0.060 174.898 174.900 -0.105 0.000 0.994 201 G CA 0.086 45.141 45.100 -0.074 0.000 0.698 201 G HN 0.177 nan 8.290 nan 0.000 0.521 202 K N 1.088 121.338 120.400 -0.250 0.000 2.184 202 K HA 0.399 4.719 4.320 -0.000 0.000 0.259 202 K C 1.448 178.027 176.600 -0.035 0.000 1.119 202 K CA 0.402 56.372 56.287 -0.529 0.000 0.991 202 K CB 0.400 32.040 32.500 -1.433 0.000 1.522 202 K HN 0.384 nan 8.250 nan 0.000 0.405 203 T N -2.333 112.350 114.554 0.216 0.000 2.971 203 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 203 T C 1.087 176.082 174.700 0.492 0.000 1.022 203 T CA -0.329 61.991 62.100 0.366 0.000 0.980 203 T CB 0.423 69.394 68.868 0.171 0.000 1.044 203 T HN 0.355 nan 8.240 nan 0.000 0.501 204 G N 2.375 111.458 108.800 0.473 0.000 2.606 204 G HA2 0.441 4.401 3.960 -0.000 0.000 0.252 204 G HA3 0.441 4.401 3.960 -0.000 0.000 0.252 204 G C -1.541 173.508 174.900 0.249 0.000 1.206 204 G CA -1.324 43.962 45.100 0.310 0.000 0.861 204 G HN 0.020 nan 8.290 nan 0.000 0.561 205 P HA -0.112 nan 4.420 nan 0.000 0.219 205 P C 1.684 178.940 177.300 -0.073 0.000 1.146 205 P CA 1.178 64.310 63.100 0.053 0.000 0.808 205 P CB 0.169 31.880 31.700 0.017 0.000 0.779 206 E N -0.940 119.146 120.200 -0.190 0.000 2.401 206 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 206 E C 1.068 177.315 176.600 -0.588 0.000 1.023 206 E CA 0.937 57.098 56.400 -0.398 0.000 0.859 206 E CB -1.108 28.274 29.700 -0.529 0.000 0.780 206 E HN 0.429 nan 8.360 nan 0.000 0.523 207 W N 0.170 121.266 121.300 -0.339 0.000 3.197 207 W HA 0.121 4.781 4.660 -0.000 0.000 0.274 207 W C 2.111 178.124 176.519 -0.844 0.000 1.297 207 W CA 0.007 57.017 57.345 -0.559 0.000 1.662 207 W CB -0.090 29.021 29.460 -0.582 0.000 1.106 207 W HN 0.238 nan 8.180 nan 0.000 0.663 208 H N 0.983 119.661 119.070 -0.654 0.000 2.321 208 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 208 H C 2.224 177.484 175.328 -0.113 0.000 1.087 208 H CA 2.315 58.147 56.048 -0.361 0.000 1.319 208 H CB -0.037 29.686 29.762 -0.065 0.000 1.379 208 H HN -0.088 nan 8.280 nan 0.000 0.501 209 E N 0.083 120.194 120.200 -0.149 0.000 2.051 209 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 209 E C -0.643 175.885 176.600 -0.120 0.000 0.991 209 E CA 1.455 57.765 56.400 -0.150 0.000 0.799 209 E CB -1.034 28.625 29.700 -0.069 0.000 0.748 209 E HN 0.509 nan 8.360 nan 0.000 0.449 210 P HA -0.074 nan 4.420 nan 0.000 0.226 210 P C 1.468 178.785 177.300 0.028 0.000 1.153 210 P CA 1.438 64.547 63.100 0.015 0.000 0.777 210 P CB -0.309 31.466 31.700 0.125 0.000 0.794 211 S N 0.288 115.989 115.700 0.002 0.000 2.474 211 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 211 S C 1.072 175.682 174.600 0.017 0.000 0.997 211 S CA 0.015 58.257 58.200 0.069 0.000 0.949 211 S CB -0.744 62.592 63.200 0.227 0.000 0.766 211 S HN 0.276 nan 8.310 nan 0.000 0.517 212 R N 0.225 120.689 120.500 -0.059 0.000 2.837 212 R HA 0.401 4.741 4.340 -0.000 0.000 0.245 212 R C -3.450 172.807 176.300 -0.071 0.000 1.712 212 R CA -1.445 54.618 56.100 -0.062 0.000 1.539 212 R CB 0.380 30.625 30.300 -0.091 0.000 1.490 212 R HN 0.195 nan 8.270 nan 0.000 0.667 213 P HA 0.110 nan 4.420 nan 0.000 0.275 213 P C 0.275 177.547 177.300 -0.046 0.000 1.266 213 P CA -0.203 62.872 63.100 -0.041 0.000 0.793 213 P CB 1.062 32.751 31.700 -0.019 0.000 1.074 214 E N 0.285 120.456 120.200 -0.048 0.000 2.130 214 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 214 E C 2.014 178.591 176.600 -0.038 0.000 0.998 214 E CA 1.829 58.197 56.400 -0.053 0.000 0.806 214 E CB -0.555 29.115 29.700 -0.050 0.000 0.738 214 E HN 0.490 nan 8.360 nan 0.000 0.459 215 A N 0.840 123.646 122.820 -0.024 0.000 1.978 215 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 215 A C 2.465 180.043 177.584 -0.010 0.000 1.170 215 A CA 1.279 53.308 52.037 -0.013 0.000 0.636 215 A CB -0.483 18.514 19.000 -0.005 0.000 0.810 215 A HN 0.133 nan 8.150 nan 0.000 0.448 216 V N -0.358 119.548 119.914 -0.013 0.000 2.407 216 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 216 V C 2.458 178.547 176.094 -0.008 0.000 1.041 216 V CA 2.021 64.317 62.300 -0.006 0.000 1.040 216 V CB -0.563 31.256 31.823 -0.007 0.000 0.671 216 V HN 0.767 nan 8.190 nan 0.000 0.455 217 E N 0.443 120.627 120.200 -0.028 0.000 2.110 217 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 217 E C 2.213 178.801 176.600 -0.019 0.000 0.988 217 E CA 1.339 57.717 56.400 -0.036 0.000 0.804 217 E CB -0.163 29.492 29.700 -0.075 0.000 0.745 217 E HN 0.564 nan 8.360 nan 0.000 0.458 218 A N 1.352 124.161 122.820 -0.019 0.000 1.930 218 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 218 A C 2.127 179.719 177.584 0.012 0.000 1.175 218 A CA 1.474 53.507 52.037 -0.008 0.000 0.627 218 A CB -0.467 18.526 19.000 -0.012 0.000 0.815 218 A HN 0.306 nan 8.150 nan 0.000 0.443 219 E N 0.173 120.383 120.200 0.016 0.000 2.072 219 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 219 E C 2.138 178.766 176.600 0.047 0.000 0.985 219 E CA 1.382 57.800 56.400 0.031 0.000 0.801 219 E CB -0.563 29.154 29.700 0.027 0.000 0.750 219 E HN 0.450 nan 8.360 nan 0.000 0.452 220 G N -0.009 108.816 108.800 0.042 0.000 2.422 220 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 220 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 220 G C 1.665 176.621 174.900 0.093 0.000 1.140 220 G CA 1.287 46.421 45.100 0.057 0.000 0.775 220 G HN 0.291 nan 8.290 nan 0.000 0.545 221 T N 1.692 116.291 114.554 0.075 0.000 2.708 221 T HA 0.018 4.367 4.350 -0.000 0.000 0.266 221 T C 2.837 177.616 174.700 0.130 0.000 1.037 221 T CA 1.466 63.631 62.100 0.108 0.000 1.146 221 T CB -0.368 68.529 68.868 0.050 0.000 0.865 221 T HN 0.352 nan 8.240 nan 0.000 0.435 222 A N 1.599 124.469 122.820 0.084 0.000 1.933 222 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 222 A C 2.305 179.959 177.584 0.117 0.000 1.175 222 A CA 1.729 53.810 52.037 0.074 0.000 0.628 222 A CB -0.573 18.455 19.000 0.047 0.000 0.814 222 A HN 0.409 nan 8.150 nan 0.000 0.444 223 R N -1.725 118.864 120.500 0.148 0.000 2.062 223 R HA -0.144 4.195 4.340 -0.000 0.000 0.231 223 R C 2.003 178.478 176.300 0.292 0.000 1.136 223 R CA 1.789 58.016 56.100 0.211 0.000 0.948 223 R CB -0.510 29.870 30.300 0.133 0.000 0.845 223 R HN 0.462 nan 8.270 nan 0.000 0.430 224 F N 1.408 121.396 119.950 0.064 0.000 2.091 224 F HA -0.205 4.321 4.527 -0.000 0.000 0.299 224 F C 2.105 177.971 175.800 0.110 0.000 1.103 224 F CA 1.616 59.655 58.000 0.065 0.000 1.228 224 F CB -0.773 38.240 39.000 0.020 0.000 0.984 224 F HN 0.146 nan 8.300 nan 0.000 0.477 225 A N -0.657 122.156 122.820 -0.011 0.000 1.908 225 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 225 A C 2.212 179.741 177.584 -0.092 0.000 1.181 225 A CA 2.352 54.295 52.037 -0.156 0.000 0.627 225 A CB -1.467 17.491 19.000 -0.069 0.000 0.818 225 A HN 0.462 nan 8.150 nan 0.000 0.445 226 T N -0.759 113.816 114.554 0.034 0.000 2.788 226 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 226 T C 1.487 176.182 174.700 -0.008 0.000 1.044 226 T CA 1.499 63.612 62.100 0.021 0.000 1.139 226 T CB -0.391 68.522 68.868 0.074 0.000 0.867 226 T HN 0.400 nan 8.240 nan 0.000 0.454 227 F N 1.101 121.015 119.950 -0.060 0.000 2.186 227 F HA 0.114 4.641 4.527 -0.000 0.000 0.299 227 F C 2.084 177.799 175.800 -0.142 0.000 1.090 227 F CA 0.517 58.493 58.000 -0.039 0.000 1.307 227 F CB -0.691 38.330 39.000 0.035 0.000 1.019 227 F HN 0.080 nan 8.300 nan 0.000 0.489 228 L N -0.274 120.874 121.223 -0.125 0.000 2.012 228 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 228 L C 2.476 179.250 176.870 -0.160 0.000 1.073 228 L CA 1.902 56.603 54.840 -0.232 0.000 0.748 228 L CB -0.759 41.051 42.059 -0.414 0.000 0.891 228 L HN 0.158 nan 8.230 nan 0.000 0.431 229 E N -0.381 119.733 120.200 -0.144 0.000 2.085 229 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 229 E C 1.943 178.485 176.600 -0.097 0.000 0.994 229 E CA 1.853 58.184 56.400 -0.114 0.000 0.801 229 E CB 0.109 29.748 29.700 -0.102 0.000 0.743 229 E HN 0.394 nan 8.360 nan 0.000 0.453 230 T N -0.583 113.905 114.554 -0.109 0.000 2.942 230 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 230 T C 1.897 176.562 174.700 -0.059 0.000 1.062 230 T CA 1.495 63.542 62.100 -0.088 0.000 1.139 230 T CB -0.176 68.610 68.868 -0.137 0.000 0.883 230 T HN 0.402 nan 8.240 nan 0.000 0.468 231 T N -1.128 113.359 114.554 -0.111 0.000 3.054 231 T HA 0.333 4.683 4.350 -0.000 0.000 0.259 231 T C 1.941 176.575 174.700 -0.110 0.000 1.092 231 T CA 0.925 62.922 62.100 -0.173 0.000 1.121 231 T CB -0.237 68.450 68.868 -0.300 0.000 0.912 231 T HN 0.471 nan 8.240 nan 0.000 0.489 232 G N 1.397 110.145 108.800 -0.087 0.000 2.159 232 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.256 232 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.256 232 G C 0.273 175.137 174.900 -0.060 0.000 0.977 232 G CA 0.005 45.069 45.100 -0.060 0.000 0.652 232 G HN 1.166 nan 8.290 nan 0.000 0.531 233 A N -0.131 122.636 122.820 -0.088 0.000 2.351 233 A HA 0.730 5.049 4.320 -0.000 0.000 0.257 233 A C 0.702 178.216 177.584 -0.117 0.000 1.087 233 A CA 0.953 52.940 52.037 -0.084 0.000 0.798 233 A CB 0.501 19.457 19.000 -0.073 0.000 1.033 233 A HN 0.724 nan 8.150 nan 0.000 0.488 234 T N 0.890 115.369 114.554 -0.125 0.000 2.845 234 T HA 0.610 4.960 4.350 -0.000 0.000 0.288 234 T C 0.466 175.084 174.700 -0.138 0.000 0.980 234 T CA 0.410 62.390 62.100 -0.200 0.000 1.071 234 T CB 1.427 70.048 68.868 -0.413 0.000 0.941 234 T HN 1.089 nan 8.240 nan 0.000 0.487 235 G N 0.803 109.558 108.800 -0.075 0.000 2.733 235 G HA2 0.635 4.595 3.960 -0.000 0.000 0.288 235 G HA3 0.635 4.595 3.960 -0.000 0.000 0.288 235 G C -2.256 172.836 174.900 0.321 0.000 1.373 235 G CA -0.700 44.492 45.100 0.154 0.000 0.895 235 G HN 0.617 nan 8.290 nan 0.000 0.479 236 Y N 0.539 121.023 120.300 0.306 0.000 2.330 236 Y HA 0.489 5.039 4.550 -0.000 0.000 0.324 236 Y C -0.946 175.061 175.900 0.178 0.000 1.093 236 Y CA -0.839 57.394 58.100 0.221 0.000 1.103 236 Y CB 1.803 40.363 38.460 0.166 0.000 1.183 236 Y HN 0.440 nan 8.280 nan 0.000 0.433 237 V N 7.604 127.523 119.914 0.009 0.000 2.408 237 V HA 0.317 4.437 4.120 -0.000 0.000 0.267 237 V C 0.288 176.228 176.094 -0.257 0.000 1.047 237 V CA -0.396 61.854 62.300 -0.082 0.000 0.937 237 V CB 0.604 32.416 31.823 -0.019 0.000 0.999 237 V HN 0.661 nan 8.190 nan 0.000 0.472 238 V N 3.225 123.012 119.914 -0.212 0.000 2.953 238 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 238 V C 0.672 176.643 176.094 -0.206 0.000 1.073 238 V CA -0.454 61.719 62.300 -0.211 0.000 1.064 238 V CB 0.452 32.098 31.823 -0.295 0.000 1.047 238 V HN 1.294 nan 8.190 nan 0.000 0.478 239 H N 0.025 119.188 119.070 0.156 0.000 2.284 239 H HA -0.221 4.335 4.556 -0.000 0.000 0.322 239 H C -0.757 174.561 175.328 -0.017 0.000 0.973 239 H CA 0.812 56.929 56.048 0.115 0.000 1.076 239 H CB -2.310 27.554 29.762 0.170 0.000 1.596 239 H HN 0.953 nan 8.280 nan 0.000 0.361 240 L N 1.176 122.442 121.223 0.072 0.000 2.360 240 L HA 0.256 4.596 4.340 -0.000 0.000 0.276 240 L C 1.161 177.918 176.870 -0.188 0.000 1.121 240 L CA 0.626 55.433 54.840 -0.054 0.000 0.845 240 L CB 0.632 42.651 42.059 -0.066 0.000 1.143 240 L HN 0.711 nan 8.230 nan 0.000 0.452 241 S N 3.020 118.525 115.700 -0.325 0.000 2.526 241 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 241 S C 0.232 174.604 174.600 -0.379 0.000 1.017 241 S CA 0.091 57.931 58.200 -0.599 0.000 0.930 241 S CB -0.217 62.361 63.200 -1.037 0.000 0.856 241 S HN 0.790 nan 8.310 nan 0.000 0.497 242 C N -0.534 118.624 119.300 -0.236 0.000 3.288 242 C HA 0.654 5.114 4.460 -0.000 0.000 0.318 242 C C 1.018 175.947 174.990 -0.102 0.000 1.356 242 C CA -0.739 58.184 59.018 -0.158 0.000 1.359 242 C CB 1.192 28.848 27.740 -0.140 0.000 1.688 242 C HN 0.314 nan 8.230 nan 0.000 0.467 243 K N 0.954 121.314 120.400 -0.067 0.000 2.026 243 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 243 K C -0.803 175.776 176.600 -0.036 0.000 1.048 243 K CA 2.314 58.578 56.287 -0.038 0.000 0.929 243 K CB -0.868 31.621 32.500 -0.018 0.000 0.713 243 K HN 0.669 nan 8.250 nan 0.000 0.439 244 P HA -0.111 nan 4.420 nan 0.000 0.217 244 P C 0.834 178.114 177.300 -0.033 0.000 1.150 244 P CA 1.617 64.699 63.100 -0.030 0.000 0.832 244 P CB -0.040 31.644 31.700 -0.028 0.000 0.787 245 A N -0.341 122.452 122.820 -0.045 0.000 1.898 245 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 245 A C 2.160 179.720 177.584 -0.040 0.000 1.181 245 A CA 1.397 53.409 52.037 -0.042 0.000 0.620 245 A CB -1.679 17.285 19.000 -0.060 0.000 0.819 245 A HN 0.159 nan 8.150 nan 0.000 0.442 246 L N 0.247 121.441 121.223 -0.048 0.000 2.012 246 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 246 L C 1.646 178.490 176.870 -0.045 0.000 1.073 246 L CA 2.628 57.444 54.840 -0.040 0.000 0.748 246 L CB -0.644 41.401 42.059 -0.025 0.000 0.891 246 L HN 0.347 nan 8.230 nan 0.000 0.431 247 D N -0.242 120.135 120.400 -0.039 0.000 2.144 247 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 247 D C 2.192 178.463 176.300 -0.049 0.000 0.984 247 D CA 1.502 55.475 54.000 -0.045 0.000 0.834 247 D CB -0.224 40.558 40.800 -0.031 0.000 0.955 247 D HN 0.528 nan 8.370 nan 0.000 0.465 248 A N 0.975 123.774 122.820 -0.035 0.000 1.873 248 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 248 A C 2.310 179.871 177.584 -0.038 0.000 1.186 248 A CA 2.136 54.157 52.037 -0.027 0.000 0.616 248 A CB -0.701 18.295 19.000 -0.006 0.000 0.823 248 A HN 0.231 nan 8.150 nan 0.000 0.442 249 A N -0.978 121.819 122.820 -0.040 0.000 1.898 249 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 249 A C 2.175 179.701 177.584 -0.097 0.000 1.181 249 A CA 1.863 53.867 52.037 -0.054 0.000 0.620 249 A CB -0.462 18.515 19.000 -0.040 0.000 0.819 249 A HN 0.416 nan 8.150 nan 0.000 0.442 250 M N -0.385 119.147 119.600 -0.113 0.000 2.175 250 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 250 M C 2.492 178.699 176.300 -0.154 0.000 1.063 250 M CA 1.481 56.677 55.300 -0.174 0.000 1.119 250 M CB -1.422 31.047 32.600 -0.218 0.000 1.377 250 M HN 0.496 nan 8.290 nan 0.000 0.415 251 A N 0.223 122.976 122.820 -0.112 0.000 1.933 251 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 251 A C 2.427 179.954 177.584 -0.095 0.000 1.175 251 A CA 2.048 54.029 52.037 -0.093 0.000 0.628 251 A CB -0.816 18.145 19.000 -0.066 0.000 0.814 251 A HN 0.472 nan 8.150 nan 0.000 0.444 252 A N -0.202 122.559 122.820 -0.098 0.000 1.873 252 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 252 A C 2.112 179.615 177.584 -0.136 0.000 1.186 252 A CA 1.727 53.698 52.037 -0.109 0.000 0.616 252 A CB -0.442 18.491 19.000 -0.111 0.000 0.823 252 A HN 0.519 nan 8.150 nan 0.000 0.442 253 K N -0.331 119.975 120.400 -0.158 0.000 2.032 253 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 253 K C 2.246 178.760 176.600 -0.143 0.000 1.048 253 K CA 1.318 57.498 56.287 -0.178 0.000 0.927 253 K CB -0.356 32.030 32.500 -0.191 0.000 0.712 253 K HN 0.447 nan 8.250 nan 0.000 0.441 254 A N 2.008 124.747 122.820 -0.135 0.000 2.015 254 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 254 A C 1.888 179.421 177.584 -0.085 0.000 1.163 254 A CA 1.272 53.243 52.037 -0.110 0.000 0.646 254 A CB -0.447 18.486 19.000 -0.112 0.000 0.806 254 A HN 0.395 nan 8.150 nan 0.000 0.448 255 R N -1.305 119.144 120.500 -0.085 0.000 2.334 255 R HA 0.312 4.652 4.340 -0.000 0.000 0.220 255 R C 0.990 177.246 176.300 -0.073 0.000 0.917 255 R CA 0.855 56.913 56.100 -0.071 0.000 1.073 255 R CB -0.428 29.833 30.300 -0.064 0.000 1.056 255 R HN 0.753 nan 8.270 nan 0.000 0.506 256 G N 0.710 109.457 108.800 -0.088 0.000 2.163 256 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.213 256 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.213 256 G C 0.009 174.844 174.900 -0.108 0.000 0.991 256 G CA -0.056 44.992 45.100 -0.086 0.000 0.653 256 G HN 0.155 nan 8.290 nan 0.000 0.518 257 V N 2.544 122.379 119.914 -0.132 0.000 2.572 257 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 257 V C -1.047 174.915 176.094 -0.220 0.000 1.039 257 V CA -0.576 61.627 62.300 -0.161 0.000 1.055 257 V CB 1.119 32.840 31.823 -0.169 0.000 0.969 257 V HN 0.264 nan 8.190 nan 0.000 0.482 258 P HA 0.321 nan 4.420 nan 0.000 0.252 258 P C -0.592 176.474 177.300 -0.391 0.000 1.727 258 P CA 0.348 63.276 63.100 -0.287 0.000 1.134 258 P CB 0.384 31.997 31.700 -0.145 0.000 1.876 259 I N 3.256 123.495 120.570 -0.551 0.000 2.545 259 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 259 I C -1.221 174.483 176.117 -0.689 0.000 1.040 259 I CA -1.253 59.783 61.300 -0.439 0.000 1.068 259 I CB 1.850 39.693 38.000 -0.263 0.000 1.251 259 I HN 0.030 nan 8.210 nan 0.000 0.424 260 Y N 6.014 126.293 120.300 -0.035 0.000 2.602 260 Y HA 0.649 5.198 4.550 -0.000 0.000 0.342 260 Y C -0.470 175.345 175.900 -0.140 0.000 1.029 260 Y CA -0.782 57.292 58.100 -0.043 0.000 1.080 260 Y CB 1.931 40.410 38.460 0.031 0.000 1.284 260 Y HN 0.253 nan 8.280 nan 0.000 0.485 261 I N 1.324 121.881 120.570 -0.021 0.000 2.499 261 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 261 I C -0.824 175.167 176.117 -0.210 0.000 1.048 261 I CA -0.706 60.505 61.300 -0.147 0.000 1.062 261 I CB 2.041 40.017 38.000 -0.040 0.000 1.238 261 I HN 0.568 nan 8.210 nan 0.000 0.426 262 E N 4.730 124.709 120.200 -0.369 0.000 2.179 262 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 262 E C -1.245 175.351 176.600 -0.006 0.000 0.945 262 E CA -0.370 55.931 56.400 -0.166 0.000 0.792 262 E CB 1.639 31.211 29.700 -0.212 0.000 1.125 262 E HN 0.581 nan 8.360 nan 0.000 0.397 263 S N 1.791 117.559 115.700 0.114 0.000 2.600 263 S HA 0.519 4.989 4.470 -0.000 0.000 0.300 263 S C -0.734 174.042 174.600 0.293 0.000 1.087 263 S CA -0.808 57.485 58.200 0.155 0.000 0.965 263 S CB 1.706 64.902 63.200 -0.008 0.000 1.089 263 S HN 0.494 nan 8.310 nan 0.000 0.496 264 V N 0.421 120.511 119.914 0.294 0.000 2.769 264 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 264 V C 1.038 177.306 176.094 0.289 0.000 1.058 264 V CA -0.665 61.785 62.300 0.250 0.000 0.952 264 V CB 1.066 32.978 31.823 0.149 0.000 1.019 264 V HN 0.816 nan 8.190 nan 0.000 0.445 265 I N 3.800 124.496 120.570 0.210 0.000 2.248 265 I HA -0.010 4.160 4.170 -0.000 0.000 0.248 265 I C -0.371 175.901 176.117 0.259 0.000 1.107 265 I CA 1.778 63.200 61.300 0.204 0.000 1.373 265 I CB -0.792 37.205 38.000 -0.006 0.000 1.055 265 I HN 0.740 nan 8.210 nan 0.000 0.418 266 P HA -0.207 nan 4.420 nan 0.000 0.218 266 P C 1.266 178.579 177.300 0.022 0.000 1.148 266 P CA 1.869 65.040 63.100 0.118 0.000 0.822 266 P CB -0.450 31.187 31.700 -0.106 0.000 0.784 267 H N -2.507 116.608 119.070 0.075 0.000 2.546 267 H HA 0.064 4.620 4.556 -0.000 0.000 0.277 267 H C 1.499 176.743 175.328 -0.140 0.000 1.004 267 H CA 0.349 56.356 56.048 -0.068 0.000 1.231 267 H CB -0.562 29.099 29.762 -0.168 0.000 1.382 267 H HN 0.126 nan 8.280 nan 0.000 0.580 268 F N -0.697 119.265 119.950 0.021 0.000 2.512 268 F HA 0.070 4.597 4.527 -0.000 0.000 0.296 268 F C 1.477 177.416 175.800 0.233 0.000 1.110 268 F CA 0.764 58.713 58.000 -0.085 0.000 1.446 268 F CB 0.446 39.175 39.000 -0.450 0.000 1.092 268 F HN 0.081 nan 8.300 nan 0.000 0.554 269 L N -1.251 120.200 121.223 0.380 0.000 2.993 269 L HA 0.295 4.635 4.340 -0.000 0.000 0.264 269 L C -0.281 176.740 176.870 0.253 0.000 1.154 269 L CA 0.142 55.209 54.840 0.377 0.000 0.972 269 L CB 0.705 42.993 42.059 0.382 0.000 1.373 269 L HN -0.128 nan 8.230 nan 0.000 0.564 270 L N -0.117 121.156 121.223 0.083 0.000 2.301 270 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 270 L C -1.190 175.659 176.870 -0.034 0.000 1.016 270 L CA -0.756 53.951 54.840 -0.221 0.000 0.821 270 L CB 2.097 43.843 42.059 -0.521 0.000 1.346 270 L HN 0.002 nan 8.230 nan 0.000 0.429 271 D N -0.532 119.886 120.400 0.029 0.000 2.610 271 D HA 0.142 4.782 4.640 -0.000 0.000 0.271 271 D C -0.054 176.323 176.300 0.128 0.000 1.174 271 D CA -0.709 53.362 54.000 0.119 0.000 0.949 271 D CB 2.013 42.900 40.800 0.145 0.000 1.430 271 D HN 0.601 nan 8.370 nan 0.000 0.467 272 K N -0.882 119.564 120.400 0.077 0.000 2.211 272 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 272 K C 1.608 178.220 176.600 0.021 0.000 1.047 272 K CA 2.132 58.445 56.287 0.043 0.000 0.935 272 K CB -0.753 31.749 32.500 0.004 0.000 0.728 272 K HN 0.496 nan 8.250 nan 0.000 0.452 273 T N -1.945 112.621 114.554 0.020 0.000 2.962 273 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 273 T C 1.584 176.224 174.700 -0.101 0.000 1.088 273 T CA 0.646 62.709 62.100 -0.062 0.000 1.127 273 T CB -0.468 68.340 68.868 -0.100 0.000 0.883 273 T HN 0.288 nan 8.240 nan 0.000 0.493 274 Y N 2.010 122.182 120.300 -0.214 0.000 2.224 274 Y HA 0.244 4.794 4.550 -0.000 0.000 0.289 274 Y C 2.843 178.619 175.900 -0.206 0.000 1.146 274 Y CA 0.673 58.544 58.100 -0.381 0.000 1.182 274 Y CB -0.617 37.355 38.460 -0.814 0.000 0.983 274 Y HN 0.362 nan 8.280 nan 0.000 0.524 275 A N -0.423 122.431 122.820 0.057 0.000 2.259 275 A HA 0.013 4.333 4.320 -0.000 0.000 0.208 275 A C 1.411 178.974 177.584 -0.034 0.000 1.201 275 A CA 0.556 52.626 52.037 0.054 0.000 0.824 275 A CB -0.460 18.587 19.000 0.078 0.000 0.838 275 A HN 0.493 nan 8.150 nan 0.000 0.485 276 E N -0.828 119.329 120.200 -0.073 0.000 2.501 276 E HA 0.103 4.453 4.350 -0.000 0.000 0.201 276 E C 1.290 177.827 176.600 -0.105 0.000 1.016 276 E CA -0.259 56.067 56.400 -0.124 0.000 0.920 276 E CB 0.261 29.871 29.700 -0.150 0.000 1.023 276 E HN 0.476 nan 8.360 nan 0.000 0.474 277 R N 0.719 121.172 120.500 -0.078 0.000 2.307 277 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 277 R C 0.617 176.890 176.300 -0.046 0.000 1.000 277 R CA 0.524 56.582 56.100 -0.071 0.000 1.023 277 R CB 0.232 30.496 30.300 -0.060 0.000 0.908 277 R HN 0.134 nan 8.270 nan 0.000 0.473 278 G N -0.098 108.678 108.800 -0.039 0.000 2.722 278 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 278 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 278 G C 0.286 175.178 174.900 -0.013 0.000 1.282 278 G CA -0.531 44.555 45.100 -0.023 0.000 0.817 278 G HN 0.554 nan 8.290 nan 0.000 0.605 279 G N -0.277 108.521 108.800 -0.005 0.000 2.598 279 G HA2 0.023 3.983 3.960 -0.000 0.000 0.269 279 G HA3 0.023 3.983 3.960 -0.000 0.000 0.269 279 G C 1.535 176.417 174.900 -0.029 0.000 1.289 279 G CA 1.598 46.692 45.100 -0.010 0.000 0.926 279 G HN 2.290 nan 8.290 nan 0.000 0.567 280 V N 0.463 120.350 119.914 -0.045 0.000 2.469 280 V HA -0.109 4.011 4.120 -0.000 0.000 0.251 280 V C 2.704 178.729 176.094 -0.115 0.000 1.064 280 V CA 3.342 65.590 62.300 -0.087 0.000 1.066 280 V CB -0.426 31.345 31.823 -0.087 0.000 0.667 280 V HN 0.894 nan 8.190 nan 0.000 0.461 281 E N 0.895 121.057 120.200 -0.063 0.000 2.058 281 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 281 E C 2.078 178.714 176.600 0.061 0.000 0.997 281 E CA 2.115 58.504 56.400 -0.020 0.000 0.801 281 E CB -0.656 29.056 29.700 0.019 0.000 0.746 281 E HN 0.640 nan 8.360 nan 0.000 0.450 282 A N 0.068 122.915 122.820 0.046 0.000 1.930 282 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 282 A C 2.280 179.890 177.584 0.043 0.000 1.175 282 A CA 1.635 53.727 52.037 0.091 0.000 0.627 282 A CB -0.519 18.494 19.000 0.021 0.000 0.815 282 A HN 0.365 nan 8.150 nan 0.000 0.443 283 M N -0.581 118.982 119.600 -0.061 0.000 2.213 283 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 283 M C 1.904 178.068 176.300 -0.226 0.000 1.062 283 M CA 1.421 56.645 55.300 -0.127 0.000 1.105 283 M CB -0.325 32.191 32.600 -0.140 0.000 1.385 283 M HN 0.301 nan 8.290 nan 0.000 0.417 284 K N -0.351 119.813 120.400 -0.394 0.000 2.218 284 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 284 K C 0.791 177.050 176.600 -0.568 0.000 1.046 284 K CA 1.290 57.106 56.287 -0.784 0.000 0.933 284 K CB -0.085 31.657 32.500 -1.264 0.000 0.728 284 K HN 0.377 nan 8.250 nan 0.000 0.454 285 Y N 0.006 120.240 120.300 -0.110 0.000 2.524 285 Y HA 0.170 4.720 4.550 -0.000 0.000 0.266 285 Y C 0.260 176.121 175.900 -0.066 0.000 1.180 285 Y CA -0.449 57.609 58.100 -0.069 0.000 1.244 285 Y CB 0.487 38.933 38.460 -0.024 0.000 1.125 285 Y HN -0.125 nan 8.280 nan 0.000 0.524 286 I N 3.511 124.069 120.570 -0.020 0.000 2.337 286 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 286 I C 0.110 176.168 176.117 -0.100 0.000 1.046 286 I CA 0.036 61.263 61.300 -0.122 0.000 1.324 286 I CB -0.239 37.590 38.000 -0.284 0.000 1.409 286 I HN 0.286 nan 8.210 nan 0.000 0.494 287 M N 4.186 123.796 119.600 0.015 0.000 2.755 287 M HA 0.646 5.125 4.480 -0.000 0.000 0.273 287 M C -1.204 175.256 176.300 0.267 0.000 1.278 287 M CA -0.723 54.627 55.300 0.083 0.000 0.819 287 M CB 2.560 35.179 32.600 0.030 0.000 1.694 287 M HN 0.147 nan 8.290 nan 0.000 0.460 288 S N 1.347 117.181 115.700 0.224 0.000 2.594 288 S HA 0.695 5.165 4.470 -0.000 0.000 0.296 288 S C -2.770 171.793 174.600 -0.061 0.000 1.124 288 S CA -1.045 57.290 58.200 0.225 0.000 1.011 288 S CB 1.855 65.295 63.200 0.400 0.000 1.016 288 S HN 0.514 nan 8.310 nan 0.000 0.485 289 P HA 0.269 nan 4.420 nan 0.000 0.269 289 P C -2.672 174.695 177.300 0.110 0.000 1.209 289 P CA -1.313 61.723 63.100 -0.107 0.000 0.776 289 P CB -0.613 30.938 31.700 -0.248 0.000 0.876 290 P HA 0.040 nan 4.420 nan 0.000 0.269 290 P C -0.008 177.428 177.300 0.227 0.000 1.217 290 P CA 0.099 63.310 63.100 0.185 0.000 0.783 290 P CB 0.265 31.997 31.700 0.054 0.000 0.898 291 L N 2.010 123.361 121.223 0.214 0.000 2.543 291 L HA 0.016 4.356 4.340 -0.000 0.000 0.285 291 L C 1.375 178.307 176.870 0.104 0.000 1.236 291 L CA 0.501 55.452 54.840 0.186 0.000 0.871 291 L CB -0.201 41.918 42.059 0.099 0.000 1.121 291 L HN 0.343 nan 8.230 nan 0.000 0.501 292 R N 1.243 121.792 120.500 0.081 0.000 2.875 292 R HA 0.263 4.602 4.340 -0.000 0.000 0.251 292 R C -0.622 175.690 176.300 0.019 0.000 1.123 292 R CA -1.029 55.078 56.100 0.012 0.000 1.064 292 R CB 0.588 30.861 30.300 -0.046 0.000 1.205 292 R HN 0.579 nan 8.270 nan 0.000 0.503 293 D N 1.902 122.301 120.400 -0.001 0.000 2.571 293 D HA -0.097 4.543 4.640 -0.000 0.000 0.231 293 D C 0.885 177.200 176.300 0.025 0.000 1.133 293 D CA 0.445 54.449 54.000 0.007 0.000 0.862 293 D CB 0.965 41.762 40.800 -0.005 0.000 1.179 293 D HN 0.434 nan 8.370 nan 0.000 0.474 294 K N 4.392 124.818 120.400 0.042 0.000 2.281 294 K HA -0.215 4.105 4.320 -0.000 0.000 0.203 294 K C 1.794 178.431 176.600 0.063 0.000 1.046 294 K CA 0.982 57.309 56.287 0.067 0.000 0.938 294 K CB -0.219 32.326 32.500 0.074 0.000 0.737 294 K HN 0.456 nan 8.250 nan 0.000 0.458 295 R N 1.008 121.532 120.500 0.041 0.000 2.170 295 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 295 R C 1.262 177.588 176.300 0.043 0.000 1.145 295 R CA 1.587 57.712 56.100 0.041 0.000 0.984 295 R CB -0.718 29.597 30.300 0.024 0.000 0.869 295 R HN 0.282 nan 8.270 nan 0.000 0.455 296 N N 1.105 119.820 118.700 0.024 0.000 2.459 296 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 296 N C 1.553 177.067 175.510 0.007 0.000 1.046 296 N CA 0.998 54.044 53.050 -0.005 0.000 0.904 296 N CB 0.001 38.457 38.487 -0.053 0.000 0.964 296 N HN 0.532 nan 8.380 nan 0.000 0.444 297 Q N 1.069 120.917 119.800 0.080 0.000 2.050 297 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 297 Q C 2.035 178.222 176.000 0.311 0.000 0.980 297 Q CA 1.243 57.152 55.803 0.177 0.000 0.840 297 Q CB -0.093 28.824 28.738 0.299 0.000 0.898 297 Q HN 0.277 nan 8.270 nan 0.000 0.424 298 K N 0.672 121.231 120.400 0.264 0.000 2.097 298 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 298 K C 1.981 178.710 176.600 0.215 0.000 1.049 298 K CA 1.034 57.482 56.287 0.269 0.000 0.933 298 K CB 0.023 32.619 32.500 0.160 0.000 0.717 298 K HN 0.013 nan 8.250 nan 0.000 0.442 299 V N 1.837 121.825 119.914 0.124 0.000 2.287 299 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 299 V C 2.316 178.453 176.094 0.071 0.000 1.053 299 V CA 1.808 64.157 62.300 0.082 0.000 1.027 299 V CB -0.369 31.474 31.823 0.032 0.000 0.646 299 V HN 0.343 nan 8.190 nan 0.000 0.447 300 L N -2.141 119.069 121.223 -0.022 0.000 2.072 300 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 300 L C 2.444 179.379 176.870 0.108 0.000 1.079 300 L CA 1.748 56.493 54.840 -0.159 0.000 0.752 300 L CB -0.590 41.028 42.059 -0.735 0.000 0.906 300 L HN 0.370 nan 8.230 nan 0.000 0.436 301 W N 0.877 122.336 121.300 0.264 0.000 2.335 301 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 301 W C 2.400 179.015 176.519 0.161 0.000 1.213 301 W CA 0.881 58.409 57.345 0.305 0.000 1.274 301 W CB -0.310 29.293 29.460 0.239 0.000 1.148 301 W HN 0.155 nan 8.180 nan 0.000 0.498 302 D N -0.204 120.391 120.400 0.325 0.000 2.144 302 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 302 D C 2.200 178.540 176.300 0.067 0.000 0.984 302 D CA 1.793 55.891 54.000 0.164 0.000 0.834 302 D CB -0.885 39.993 40.800 0.130 0.000 0.955 302 D HN 0.122 nan 8.370 nan 0.000 0.465 303 A N 0.679 123.570 122.820 0.119 0.000 1.898 303 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 303 A C 2.171 179.787 177.584 0.053 0.000 1.181 303 A CA 0.869 52.972 52.037 0.110 0.000 0.620 303 A CB -0.703 18.439 19.000 0.237 0.000 0.819 303 A HN 0.227 nan 8.150 nan 0.000 0.442 304 L N -0.122 121.192 121.223 0.152 0.000 2.046 304 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 304 L C 2.693 179.616 176.870 0.089 0.000 1.077 304 L CA 2.179 57.113 54.840 0.157 0.000 0.747 304 L CB -0.654 41.540 42.059 0.226 0.000 0.896 304 L HN 0.344 nan 8.230 nan 0.000 0.432 305 A N -1.528 121.348 122.820 0.094 0.000 1.978 305 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 305 A C 2.069 179.618 177.584 -0.058 0.000 1.170 305 A CA 1.582 53.648 52.037 0.048 0.000 0.636 305 A CB -0.423 18.617 19.000 0.067 0.000 0.810 305 A HN 0.624 nan 8.150 nan 0.000 0.448 306 Q N -1.742 117.922 119.800 -0.227 0.000 2.360 306 Q HA 0.183 4.523 4.340 -0.000 0.000 0.202 306 Q C 1.158 176.993 176.000 -0.275 0.000 0.915 306 Q CA 0.684 56.235 55.803 -0.420 0.000 0.943 306 Q CB 0.378 28.496 28.738 -1.033 0.000 1.064 306 Q HN 0.938 nan 8.270 nan 0.000 0.511 307 G N 0.725 109.478 108.800 -0.079 0.000 2.162 307 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 307 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 307 G C 0.521 175.559 174.900 0.231 0.000 0.976 307 G CA 0.332 45.479 45.100 0.078 0.000 0.655 307 G HN 0.310 nan 8.290 nan 0.000 0.533 308 F N 0.264 120.252 119.950 0.063 0.000 2.186 308 F HA 0.305 4.832 4.527 -0.000 0.000 0.299 308 F C 2.010 177.835 175.800 0.042 0.000 1.090 308 F CA -0.161 57.865 58.000 0.044 0.000 1.307 308 F CB -0.383 38.638 39.000 0.036 0.000 1.019 308 F HN 0.197 nan 8.300 nan 0.000 0.489 309 I N 1.212 121.928 120.570 0.243 0.000 2.325 309 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 309 I C 1.021 177.225 176.117 0.146 0.000 1.019 309 I CA -0.148 61.246 61.300 0.157 0.000 1.302 309 I CB 0.969 39.065 38.000 0.159 0.000 1.401 309 I HN 0.002 nan 8.210 nan 0.000 0.485 310 D N 3.482 123.960 120.400 0.129 0.000 2.162 310 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 310 D C 0.838 177.208 176.300 0.117 0.000 0.964 310 D CA 1.290 55.370 54.000 0.132 0.000 0.847 310 D CB 0.401 41.303 40.800 0.169 0.000 0.988 310 D HN 0.628 nan 8.370 nan 0.000 0.480 311 T N -1.890 112.744 114.554 0.133 0.000 2.906 311 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 311 T C -0.616 174.178 174.700 0.157 0.000 1.075 311 T CA -0.863 61.334 62.100 0.162 0.000 1.005 311 T CB 2.662 71.703 68.868 0.288 0.000 1.136 311 T HN -0.241 nan 8.240 nan 0.000 0.498 312 V N 1.551 121.542 119.914 0.129 0.000 2.444 312 V HA 0.788 4.908 4.120 -0.000 0.000 0.294 312 V C 0.762 176.939 176.094 0.139 0.000 1.022 312 V CA -0.210 62.160 62.300 0.117 0.000 0.850 312 V CB 1.134 32.940 31.823 -0.029 0.000 0.992 312 V HN 1.313 nan 8.190 nan 0.000 0.426 313 G N 2.506 111.418 108.800 0.187 0.000 3.107 313 G HA2 0.593 4.553 3.960 -0.000 0.000 0.232 313 G HA3 0.593 4.553 3.960 -0.000 0.000 0.232 313 G C 0.663 175.642 174.900 0.133 0.000 1.339 313 G CA 0.402 45.615 45.100 0.189 0.000 1.033 313 G HN 0.660 nan 8.290 nan 0.000 0.567 314 T N -4.032 110.592 114.554 0.117 0.000 2.987 314 T HA 0.156 4.506 4.350 -0.000 0.000 0.248 314 T C 0.777 175.490 174.700 0.022 0.000 0.997 314 T CA 1.153 63.305 62.100 0.087 0.000 1.013 314 T CB 0.131 69.069 68.868 0.117 0.000 1.077 314 T HN 0.553 nan 8.240 nan 0.000 0.483 315 D N 1.616 121.940 120.400 -0.126 0.000 2.708 315 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 315 D C -0.177 176.200 176.300 0.130 0.000 1.146 315 D CA 0.522 54.400 54.000 -0.203 0.000 0.662 315 D CB -2.305 38.367 40.800 -0.212 0.000 1.059 315 D HN 0.836 nan 8.370 nan 0.000 0.428 316 H N 0.151 119.264 119.070 0.070 0.000 3.157 316 H HA 0.241 4.797 4.556 -0.000 0.000 0.299 316 H C -0.283 175.105 175.328 0.100 0.000 0.961 316 H CA 1.071 57.149 56.048 0.051 0.000 1.428 316 H CB 0.272 30.041 29.762 0.012 0.000 1.459 316 H HN 0.258 nan 8.280 nan 0.000 0.566 317 C N 10.068 129.125 119.300 -0.405 0.000 3.354 317 C HA 0.298 4.758 4.460 -0.000 0.000 0.314 317 C C -3.019 171.638 174.990 -0.555 0.000 1.019 317 C CA -1.153 57.645 59.018 -0.366 0.000 1.293 317 C CB -0.110 27.564 27.740 -0.110 0.000 1.747 317 C HN 0.771 nan 8.230 nan 0.000 0.580 318 P HA 0.525 nan 4.420 nan 0.000 0.292 318 P C -1.038 175.801 177.300 -0.768 0.000 1.287 318 P CA 0.034 62.756 63.100 -0.631 0.000 0.800 318 P CB 1.066 32.443 31.700 -0.539 0.000 0.945 319 F N 0.679 120.539 119.950 -0.150 0.000 2.576 319 F HA 0.312 4.839 4.527 -0.000 0.000 0.313 319 F C 0.742 176.554 175.800 0.020 0.000 1.078 319 F CA -0.559 57.393 58.000 -0.080 0.000 0.921 319 F CB 1.278 40.201 39.000 -0.129 0.000 1.232 319 F HN 0.145 nan 8.300 nan 0.000 0.459 320 D N 0.297 120.824 120.400 0.211 0.000 2.357 320 D HA 0.092 4.732 4.640 -0.000 0.000 0.242 320 D C 1.386 177.775 176.300 0.149 0.000 1.153 320 D CA 0.381 54.481 54.000 0.167 0.000 0.918 320 D CB 1.308 42.169 40.800 0.102 0.000 1.181 320 D HN 0.736 nan 8.370 nan 0.000 0.435 321 T N -1.251 113.367 114.554 0.105 0.000 2.699 321 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 321 T C 1.509 176.197 174.700 -0.020 0.000 1.036 321 T CA 1.575 63.666 62.100 -0.015 0.000 1.147 321 T CB -0.169 68.669 68.868 -0.050 0.000 0.862 321 T HN 0.564 nan 8.240 nan 0.000 0.446 322 E N 1.147 121.354 120.200 0.012 0.000 2.118 322 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 322 E C 2.433 179.030 176.600 -0.004 0.000 0.992 322 E CA 1.224 57.627 56.400 0.005 0.000 0.804 322 E CB -0.219 29.494 29.700 0.020 0.000 0.741 322 E HN 0.713 nan 8.360 nan 0.000 0.458 323 Q N -0.154 119.652 119.800 0.011 0.000 2.119 323 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 323 Q C 2.175 178.080 176.000 -0.159 0.000 0.972 323 Q CA 0.890 56.674 55.803 -0.032 0.000 0.847 323 Q CB 0.078 28.845 28.738 0.048 0.000 0.903 323 Q HN 0.064 nan 8.270 nan 0.000 0.433 324 K N 0.858 121.170 120.400 -0.146 0.000 2.103 324 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 324 K C 1.894 178.404 176.600 -0.150 0.000 1.048 324 K CA 0.996 57.157 56.287 -0.210 0.000 0.930 324 K CB -0.306 32.085 32.500 -0.182 0.000 0.716 324 K HN 0.271 nan 8.250 nan 0.000 0.444 325 L N 1.049 122.217 121.223 -0.093 0.000 2.549 325 L HA -0.074 4.266 4.340 -0.000 0.000 0.229 325 L C 2.034 178.880 176.870 -0.041 0.000 1.158 325 L CA 0.101 54.906 54.840 -0.057 0.000 0.842 325 L CB -0.331 41.706 42.059 -0.038 0.000 0.952 325 L HN 0.098 nan 8.230 nan 0.000 0.452 326 L N -0.350 120.846 121.223 -0.045 0.000 2.189 326 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 326 L C 2.030 178.894 176.870 -0.009 0.000 1.097 326 L CA 1.243 56.078 54.840 -0.010 0.000 0.764 326 L CB -0.681 41.408 42.059 0.049 0.000 0.900 326 L HN 0.357 nan 8.230 nan 0.000 0.436 327 G N -0.223 108.559 108.800 -0.030 0.000 3.448 327 G HA2 0.008 3.968 3.960 -0.000 0.000 0.261 327 G HA3 0.008 3.968 3.960 -0.000 0.000 0.261 327 G C 1.341 176.245 174.900 0.006 0.000 1.173 327 G CA -0.194 44.899 45.100 -0.011 0.000 0.835 327 G HN 0.449 nan 8.290 nan 0.000 0.534 328 K N 0.129 120.528 120.400 -0.001 0.000 2.209 328 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 328 K C 1.260 177.876 176.600 0.027 0.000 1.048 328 K CA 1.018 57.311 56.287 0.011 0.000 0.940 328 K CB 0.115 32.615 32.500 0.001 0.000 0.729 328 K HN 0.100 nan 8.250 nan 0.000 0.451 329 E N 0.490 120.700 120.200 0.017 0.000 2.415 329 E HA 0.194 4.544 4.350 -0.000 0.000 0.197 329 E C -0.026 176.589 176.600 0.025 0.000 1.007 329 E CA 0.413 56.824 56.400 0.019 0.000 0.890 329 E CB 1.096 30.796 29.700 0.000 0.000 0.891 329 E HN 0.423 nan 8.360 nan 0.000 0.496 330 A N 0.498 123.328 122.820 0.017 0.000 2.513 330 A HA 0.383 4.703 4.320 -0.000 0.000 0.296 330 A C 0.136 177.713 177.584 -0.011 0.000 1.052 330 A CA -0.764 51.260 52.037 -0.022 0.000 0.714 330 A CB 0.051 18.982 19.000 -0.115 0.000 1.279 330 A HN 0.086 nan 8.150 nan 0.000 0.397 331 F N 1.645 121.641 119.950 0.077 0.000 2.269 331 F HA -0.087 4.440 4.527 -0.000 0.000 0.301 331 F C 1.994 177.840 175.800 0.077 0.000 1.082 331 F CA 1.873 59.922 58.000 0.082 0.000 1.360 331 F CB -1.142 37.953 39.000 0.159 0.000 1.041 331 F HN 0.473 nan 8.300 nan 0.000 0.512 332 T N -1.779 112.500 114.554 -0.458 0.000 2.977 332 T HA 0.102 4.452 4.350 -0.000 0.000 0.271 332 T C 1.690 176.357 174.700 -0.055 0.000 1.105 332 T CA 0.782 62.735 62.100 -0.245 0.000 1.116 332 T CB -0.585 68.060 68.868 -0.371 0.000 0.878 332 T HN 0.442 nan 8.240 nan 0.000 0.509 333 A N 0.530 123.323 122.820 -0.045 0.000 2.348 333 A HA 0.517 4.837 4.320 -0.000 0.000 0.224 333 A C 0.757 178.382 177.584 0.068 0.000 1.227 333 A CA -0.553 51.497 52.037 0.022 0.000 0.885 333 A CB -0.299 18.688 19.000 -0.021 0.000 0.933 333 A HN 0.589 nan 8.150 nan 0.000 0.506 334 I N 2.716 123.280 120.570 -0.009 0.000 2.452 334 I HA 0.156 4.325 4.170 -0.000 0.000 0.287 334 I C -2.075 173.835 176.117 -0.345 0.000 1.079 334 I CA -1.908 59.303 61.300 -0.148 0.000 1.387 334 I CB 0.976 38.894 38.000 -0.136 0.000 1.404 334 I HN 0.096 nan 8.210 nan 0.000 0.522 335 P HA 0.009 nan 4.420 nan 0.000 0.267 335 P C -0.899 175.906 177.300 -0.824 0.000 1.209 335 P CA 0.088 62.243 63.100 -1.575 0.000 0.763 335 P CB 0.340 30.337 31.700 -2.838 0.000 0.816 336 N N 1.752 120.186 118.700 -0.444 0.000 2.514 336 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 336 N C 0.375 175.885 175.510 -0.001 0.000 1.126 336 N CA 0.258 53.213 53.050 -0.158 0.000 0.978 336 N CB 0.944 39.428 38.487 -0.005 0.000 1.106 336 N HN 0.612 nan 8.380 nan 0.000 0.461 337 G N 1.398 110.216 108.800 0.031 0.000 2.329 337 G HA2 0.182 4.142 3.960 -0.000 0.000 0.308 337 G HA3 0.182 4.142 3.960 -0.000 0.000 0.308 337 G C -1.565 173.356 174.900 0.035 0.000 1.587 337 G CA -0.839 44.300 45.100 0.064 0.000 0.978 337 G HN 0.420 nan 8.290 nan 0.000 0.685 338 I N 1.883 122.433 120.570 -0.034 0.000 2.533 338 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 338 I C -2.271 173.764 176.117 -0.137 0.000 1.056 338 I CA -2.422 58.830 61.300 -0.079 0.000 1.057 338 I CB 3.162 41.102 38.000 -0.100 0.000 1.240 338 I HN 0.244 nan 8.210 nan 0.000 0.423 339 P HA 0.269 nan 4.420 nan 0.000 0.275 339 P C -0.189 177.196 177.300 0.142 0.000 1.228 339 P CA -0.156 62.861 63.100 -0.138 0.000 0.786 339 P CB 1.439 32.996 31.700 -0.238 0.000 0.927 340 A N 2.102 125.158 122.820 0.394 0.000 2.654 340 A HA 0.097 4.417 4.320 -0.000 0.000 0.203 340 A C 1.398 179.028 177.584 0.077 0.000 1.306 340 A CA -0.107 52.078 52.037 0.248 0.000 1.041 340 A CB -1.052 18.100 19.000 0.253 0.000 1.217 340 A HN 0.486 nan 8.150 nan 0.000 0.510 341 I N 0.416 120.927 120.570 -0.097 0.000 2.264 341 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 341 I C 2.080 178.094 176.117 -0.172 0.000 1.111 341 I CA 2.230 63.349 61.300 -0.303 0.000 1.382 341 I CB 0.145 37.663 38.000 -0.804 0.000 1.060 341 I HN 0.616 nan 8.210 nan 0.000 0.418 342 E N 0.096 120.218 120.200 -0.130 0.000 2.216 342 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 342 E C 1.090 177.672 176.600 -0.029 0.000 0.988 342 E CA 0.990 57.353 56.400 -0.062 0.000 0.834 342 E CB 0.146 29.833 29.700 -0.022 0.000 0.772 342 E HN 0.519 nan 8.360 nan 0.000 0.479 343 D N -0.013 120.363 120.400 -0.040 0.000 2.367 343 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 343 D C 1.708 177.931 176.300 -0.128 0.000 1.034 343 D CA -0.011 53.944 54.000 -0.074 0.000 0.861 343 D CB -0.025 40.704 40.800 -0.119 0.000 0.943 343 D HN 0.146 nan 8.370 nan 0.000 0.515 344 R N 1.280 121.713 120.500 -0.112 0.000 2.097 344 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 344 R C 1.921 178.165 176.300 -0.094 0.000 1.135 344 R CA 1.557 57.589 56.100 -0.114 0.000 0.934 344 R CB -0.333 29.927 30.300 -0.066 0.000 0.846 344 R HN -0.054 nan 8.270 nan 0.000 0.431 345 V N 1.928 121.775 119.914 -0.112 0.000 2.295 345 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 345 V C 1.995 178.084 176.094 -0.007 0.000 1.049 345 V CA 2.096 64.284 62.300 -0.187 0.000 1.024 345 V CB -0.718 30.845 31.823 -0.435 0.000 0.648 345 V HN 0.451 nan 8.190 nan 0.000 0.447 346 N N 0.266 119.005 118.700 0.065 0.000 2.166 346 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 346 N C 1.800 177.414 175.510 0.175 0.000 1.019 346 N CA 1.304 54.467 53.050 0.189 0.000 0.856 346 N CB -0.426 38.163 38.487 0.170 0.000 0.993 346 N HN 0.403 nan 8.380 nan 0.000 0.426 347 L N 0.073 121.353 121.223 0.094 0.000 2.056 347 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 347 L C 2.241 179.259 176.870 0.247 0.000 1.078 347 L CA 0.645 55.587 54.840 0.170 0.000 0.749 347 L CB -0.366 41.648 42.059 -0.076 0.000 0.901 347 L HN 0.106 nan 8.230 nan 0.000 0.433 348 L N -1.237 120.074 121.223 0.147 0.000 2.056 348 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 348 L C 2.439 179.372 176.870 0.105 0.000 1.078 348 L CA 1.602 56.559 54.840 0.194 0.000 0.749 348 L CB -0.616 41.524 42.059 0.136 0.000 0.901 348 L HN 0.182 nan 8.230 nan 0.000 0.433 349 Y N -0.237 119.970 120.300 -0.154 0.000 2.145 349 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 349 Y C 2.365 178.093 175.900 -0.286 0.000 1.145 349 Y CA 2.395 60.168 58.100 -0.544 0.000 1.148 349 Y CB -0.663 37.478 38.460 -0.530 0.000 0.981 349 Y HN 0.175 nan 8.280 nan 0.000 0.507 350 T N -0.285 114.166 114.554 -0.171 0.000 2.643 350 T HA -0.213 4.137 4.350 -0.000 0.000 0.264 350 T C 1.447 175.791 174.700 -0.593 0.000 1.045 350 T CA 2.132 63.987 62.100 -0.408 0.000 1.155 350 T CB -0.678 67.936 68.868 -0.423 0.000 0.863 350 T HN 0.399 nan 8.240 nan 0.000 0.420 351 Y N 0.868 121.107 120.300 -0.101 0.000 2.475 351 Y HA 0.251 4.801 4.550 -0.000 0.000 0.289 351 Y C 2.486 178.065 175.900 -0.535 0.000 1.121 351 Y CA 0.242 58.201 58.100 -0.235 0.000 1.257 351 Y CB -0.590 37.831 38.460 -0.065 0.000 1.026 351 Y HN 0.258 nan 8.280 nan 0.000 0.555 352 G N -0.658 108.001 108.800 -0.234 0.000 2.557 352 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.213 352 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.213 352 G C 1.588 176.328 174.900 -0.267 0.000 1.221 352 G CA 0.948 45.944 45.100 -0.174 0.000 0.832 352 G HN 0.149 nan 8.290 nan 0.000 0.556 353 V N 0.614 120.276 119.914 -0.420 0.000 2.273 353 V HA -0.077 4.043 4.120 -0.000 0.000 0.242 353 V C 2.974 178.778 176.094 -0.484 0.000 1.035 353 V CA 2.126 64.133 62.300 -0.489 0.000 1.013 353 V CB -0.331 31.046 31.823 -0.744 0.000 0.652 353 V HN 0.437 nan 8.190 nan 0.000 0.452 354 S N -0.199 115.090 115.700 -0.685 0.000 2.368 354 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 354 S C 1.992 176.419 174.600 -0.290 0.000 1.030 354 S CA 1.652 59.584 58.200 -0.448 0.000 0.999 354 S CB -0.114 62.817 63.200 -0.449 0.000 0.844 354 S HN 0.581 nan 8.310 nan 0.000 0.459 355 R N -0.436 119.874 120.500 -0.316 0.000 2.437 355 R HA 0.307 4.647 4.340 -0.000 0.000 0.257 355 R C 0.986 177.158 176.300 -0.213 0.000 0.927 355 R CA 0.301 56.260 56.100 -0.234 0.000 1.078 355 R CB 0.931 31.087 30.300 -0.240 0.000 1.161 355 R HN 0.402 nan 8.270 nan 0.000 0.529 356 G N -0.088 108.562 108.800 -0.249 0.000 3.212 356 G HA2 0.265 4.225 3.960 -0.000 0.000 0.188 356 G HA3 0.265 4.225 3.960 -0.000 0.000 0.188 356 G C 0.054 174.855 174.900 -0.165 0.000 1.254 356 G CA -0.531 44.418 45.100 -0.251 0.000 0.957 356 G HN 0.006 nan 8.290 nan 0.000 0.596 357 R N -1.119 119.303 120.500 -0.129 0.000 2.476 357 R HA 0.247 4.587 4.340 -0.000 0.000 0.276 357 R C -0.106 176.188 176.300 -0.010 0.000 0.941 357 R CA -0.424 55.644 56.100 -0.054 0.000 1.088 357 R CB 0.419 30.704 30.300 -0.025 0.000 1.216 357 R HN 0.227 nan 8.270 nan 0.000 0.533 358 L N 2.296 123.516 121.223 -0.004 0.000 2.360 358 L HA 0.108 4.447 4.340 -0.000 0.000 0.276 358 L C 0.184 177.067 176.870 0.021 0.000 1.121 358 L CA 0.177 55.055 54.840 0.063 0.000 0.845 358 L CB 0.554 42.696 42.059 0.138 0.000 1.143 358 L HN 0.022 nan 8.230 nan 0.000 0.452 359 D N 3.547 123.981 120.400 0.057 0.000 2.399 359 D HA -0.073 4.567 4.640 -0.000 0.000 0.241 359 D C 1.338 177.676 176.300 0.063 0.000 1.133 359 D CA 0.022 54.056 54.000 0.057 0.000 0.890 359 D CB 1.001 41.865 40.800 0.107 0.000 1.201 359 D HN 0.752 nan 8.370 nan 0.000 0.432 360 I N 3.327 123.888 120.570 -0.015 0.000 2.335 360 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 360 I C 1.920 178.046 176.117 0.015 0.000 1.129 360 I CA 1.097 62.388 61.300 -0.016 0.000 1.402 360 I CB -0.003 37.913 38.000 -0.139 0.000 1.069 360 I HN 0.481 nan 8.210 nan 0.000 0.424 361 H N -0.302 118.862 119.070 0.156 0.000 2.395 361 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 361 H C 2.203 177.595 175.328 0.106 0.000 1.070 361 H CA 1.258 57.383 56.048 0.128 0.000 1.356 361 H CB -0.225 29.593 29.762 0.093 0.000 1.401 361 H HN 0.225 nan 8.280 nan 0.000 0.524 362 R N 1.023 121.649 120.500 0.210 0.000 2.096 362 R HA -0.127 4.212 4.340 -0.000 0.000 0.235 362 R C 2.212 178.593 176.300 0.136 0.000 1.127 362 R CA 1.019 57.208 56.100 0.148 0.000 0.968 362 R CB -0.947 29.429 30.300 0.127 0.000 0.861 362 R HN 0.220 nan 8.270 nan 0.000 0.440 363 F N -0.091 119.868 119.950 0.015 0.000 2.069 363 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 363 F C 1.735 177.532 175.800 -0.004 0.000 1.113 363 F CA 1.803 59.789 58.000 -0.024 0.000 1.214 363 F CB -0.645 38.315 39.000 -0.066 0.000 0.978 363 F HN -0.125 nan 8.300 nan 0.000 0.474 364 V N 0.655 120.432 119.914 -0.228 0.000 2.295 364 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 364 V C 2.151 178.156 176.094 -0.148 0.000 1.049 364 V CA 2.312 64.439 62.300 -0.289 0.000 1.024 364 V CB -0.866 30.908 31.823 -0.081 0.000 0.648 364 V HN 0.376 nan 8.190 nan 0.000 0.447 365 D N 0.283 120.659 120.400 -0.040 0.000 2.097 365 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 365 D C 2.076 178.363 176.300 -0.023 0.000 0.989 365 D CA 1.591 55.583 54.000 -0.015 0.000 0.827 365 D CB -0.160 40.656 40.800 0.027 0.000 0.966 365 D HN 0.381 nan 8.370 nan 0.000 0.456 366 A N -0.358 122.446 122.820 -0.027 0.000 2.066 366 A HA 0.263 4.582 4.320 -0.000 0.000 0.218 366 A C 2.047 179.614 177.584 -0.029 0.000 1.157 366 A CA 1.596 53.630 52.037 -0.005 0.000 0.670 366 A CB -0.258 18.748 19.000 0.011 0.000 0.804 366 A HN 0.280 nan 8.150 nan 0.000 0.453 367 A N -2.295 120.458 122.820 -0.112 0.000 2.343 367 A HA 0.494 4.814 4.320 -0.000 0.000 0.223 367 A C 1.647 179.283 177.584 0.087 0.000 1.214 367 A CA 1.250 53.241 52.037 -0.076 0.000 0.900 367 A CB -0.006 18.779 19.000 -0.359 0.000 0.942 367 A HN 0.460 nan 8.150 nan 0.000 0.507 368 S N -2.313 113.397 115.700 0.017 0.000 4.198 368 S HA 0.016 4.486 4.470 -0.000 0.000 0.202 368 S C 1.747 176.348 174.600 0.002 0.000 1.124 368 S CA 1.123 59.317 58.200 -0.010 0.000 1.050 368 S CB -0.436 62.648 63.200 -0.193 0.000 1.401 368 S HN 0.319 nan 8.310 nan 0.000 0.589 369 T N 2.205 116.748 114.554 -0.020 0.000 2.812 369 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 369 T C 1.792 176.459 174.700 -0.055 0.000 1.042 369 T CA 1.637 63.733 62.100 -0.007 0.000 1.140 369 T CB -0.292 68.571 68.868 -0.009 0.000 0.870 369 T HN 0.261 nan 8.240 nan 0.000 0.445 370 K N 2.001 122.372 120.400 -0.048 0.000 2.057 370 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 370 K C 2.266 178.824 176.600 -0.071 0.000 1.050 370 K CA 1.329 57.566 56.287 -0.082 0.000 0.935 370 K CB -0.823 31.658 32.500 -0.031 0.000 0.715 370 K HN 0.250 nan 8.250 nan 0.000 0.439 371 A N 0.496 123.342 122.820 0.043 0.000 1.933 371 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 371 A C 2.360 180.017 177.584 0.122 0.000 1.175 371 A CA 1.998 54.123 52.037 0.146 0.000 0.628 371 A CB -1.019 18.139 19.000 0.263 0.000 0.814 371 A HN 0.407 nan 8.150 nan 0.000 0.444 372 A N -0.158 122.712 122.820 0.083 0.000 1.877 372 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 372 A C 2.127 179.744 177.584 0.054 0.000 1.186 372 A CA 1.880 53.982 52.037 0.109 0.000 0.620 372 A CB -0.441 18.656 19.000 0.161 0.000 0.822 372 A HN 0.543 nan 8.150 nan 0.000 0.443 373 K N -0.456 119.881 120.400 -0.105 0.000 2.026 373 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 373 K C 1.897 178.369 176.600 -0.214 0.000 1.048 373 K CA 1.448 57.594 56.287 -0.236 0.000 0.929 373 K CB -0.399 31.837 32.500 -0.440 0.000 0.713 373 K HN 0.456 nan 8.250 nan 0.000 0.439 374 L N -0.354 120.665 121.223 -0.340 0.000 2.083 374 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 374 L C 1.490 178.023 176.870 -0.562 0.000 1.083 374 L CA 1.126 55.625 54.840 -0.568 0.000 0.752 374 L CB -0.163 41.316 42.059 -0.967 0.000 0.899 374 L HN 0.117 nan 8.230 nan 0.000 0.433 375 F N -0.461 119.465 119.950 -0.040 0.000 2.641 375 F HA 0.324 4.851 4.527 -0.000 0.000 0.302 375 F C 1.597 177.374 175.800 -0.038 0.000 1.098 375 F CA 0.125 58.102 58.000 -0.037 0.000 1.318 375 F CB -0.237 38.729 39.000 -0.056 0.000 1.035 375 F HN 0.096 nan 8.300 nan 0.000 0.551 376 G N 0.599 109.433 108.800 0.057 0.000 2.160 376 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 376 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 376 G C 0.954 175.881 174.900 0.045 0.000 1.008 376 G CA 0.596 45.712 45.100 0.028 0.000 0.724 376 G HN 0.460 nan 8.290 nan 0.000 0.514 377 L N -1.486 119.784 121.223 0.079 0.000 2.416 377 L HA 0.393 4.733 4.340 -0.000 0.000 0.216 377 L C 1.585 178.505 176.870 0.084 0.000 1.098 377 L CA -0.155 54.715 54.840 0.051 0.000 0.840 377 L CB -0.011 42.076 42.059 0.047 0.000 0.981 377 L HN 0.302 nan 8.230 nan 0.000 0.462 378 F N 3.479 123.403 119.950 -0.043 0.000 2.429 378 F HA 0.216 4.743 4.527 -0.000 0.000 0.348 378 F C -1.262 174.510 175.800 -0.048 0.000 1.109 378 F CA -1.833 56.140 58.000 -0.045 0.000 1.232 378 F CB 0.722 39.694 39.000 -0.046 0.000 1.157 378 F HN -0.177 nan 8.300 nan 0.000 0.564 379 P HA 0.124 nan 4.420 nan 0.000 0.262 379 P C 0.722 177.768 177.300 -0.423 0.000 1.304 379 P CA 0.385 62.864 63.100 -1.036 0.000 0.859 379 P CB 0.188 31.225 31.700 -1.105 0.000 1.310 380 R N 0.209 120.574 120.500 -0.225 0.000 2.091 380 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 380 R C 0.678 176.910 176.300 -0.113 0.000 1.136 380 R CA 1.125 57.137 56.100 -0.147 0.000 0.959 380 R CB -0.064 30.169 30.300 -0.110 0.000 0.856 380 R HN 0.175 nan 8.270 nan 0.000 0.437 381 K N -1.472 118.886 120.400 -0.070 0.000 2.295 381 K HA 0.368 4.688 4.320 -0.000 0.000 0.239 381 K C 0.587 177.214 176.600 0.045 0.000 0.991 381 K CA -0.119 56.154 56.287 -0.023 0.000 0.845 381 K CB 1.672 34.166 32.500 -0.010 0.000 1.197 381 K HN 0.247 nan 8.250 nan 0.000 0.441 382 G N -0.314 108.509 108.800 0.038 0.000 2.175 382 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 382 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 382 G C 0.294 175.251 174.900 0.095 0.000 0.982 382 G CA 0.702 45.852 45.100 0.084 0.000 0.641 382 G HN 0.744 nan 8.290 nan 0.000 0.527 383 T N -0.757 113.832 114.554 0.059 0.000 2.731 383 T HA 0.654 5.004 4.350 -0.000 0.000 0.300 383 T C -1.403 173.311 174.700 0.022 0.000 1.283 383 T CA -0.417 61.726 62.100 0.072 0.000 1.005 383 T CB 1.318 70.287 68.868 0.169 0.000 1.420 383 T HN 0.568 nan 8.240 nan 0.000 0.503 384 I N 2.289 122.890 120.570 0.052 0.000 2.390 384 I HA 0.708 4.878 4.170 -0.000 0.000 0.283 384 I C -0.176 175.981 176.117 0.067 0.000 1.016 384 I CA -0.508 60.822 61.300 0.050 0.000 1.151 384 I CB 1.113 39.154 38.000 0.067 0.000 1.293 384 I HN 0.735 nan 8.210 nan 0.000 0.458 385 A N 4.901 127.737 122.820 0.026 0.000 2.612 385 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 385 A C -0.832 176.749 177.584 -0.005 0.000 1.075 385 A CA -0.564 51.483 52.037 0.017 0.000 0.680 385 A CB 1.314 20.306 19.000 -0.014 0.000 1.279 385 A HN 0.235 nan 8.150 nan 0.000 0.411 386 V N 1.386 121.301 119.914 0.002 0.000 2.720 386 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 386 V C 1.726 177.799 176.094 -0.036 0.000 1.071 386 V CA 2.355 64.651 62.300 -0.006 0.000 1.199 386 V CB 0.423 32.249 31.823 0.005 0.000 0.900 386 V HN 2.470 nan 8.190 nan 0.000 0.494 387 G N 3.735 112.510 108.800 -0.041 0.000 2.268 387 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 387 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 387 G C 0.480 175.331 174.900 -0.082 0.000 1.010 387 G CA 0.189 45.252 45.100 -0.061 0.000 0.618 387 G HN 0.775 nan 8.290 nan 0.000 0.516 388 S N 1.667 117.315 115.700 -0.087 0.000 2.585 388 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 388 S C 0.129 174.685 174.600 -0.073 0.000 1.339 388 S CA -0.360 57.779 58.200 -0.101 0.000 1.028 388 S CB 0.751 63.893 63.200 -0.096 0.000 0.906 388 S HN 0.375 nan 8.310 nan 0.000 0.528 389 D N 1.686 122.041 120.400 -0.075 0.000 2.488 389 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 389 D C 0.128 176.408 176.300 -0.034 0.000 1.138 389 D CA 0.246 54.213 54.000 -0.054 0.000 0.873 389 D CB 0.397 41.161 40.800 -0.060 0.000 1.183 389 D HN 0.558 nan 8.370 nan 0.000 0.458 390 A N 2.709 125.519 122.820 -0.016 0.000 3.063 390 A HA 0.128 4.448 4.320 -0.000 0.000 0.263 390 A C -0.481 177.115 177.584 0.019 0.000 1.736 390 A CA -0.446 51.587 52.037 -0.007 0.000 1.408 390 A CB -0.326 18.663 19.000 -0.018 0.000 1.108 390 A HN 0.243 nan 8.150 nan 0.000 0.621 391 D N 1.181 121.588 120.400 0.011 0.000 2.412 391 D HA 0.575 5.215 4.640 -0.000 0.000 0.224 391 D C -0.438 175.868 176.300 0.009 0.000 1.093 391 D CA 0.415 54.430 54.000 0.025 0.000 0.850 391 D CB 0.991 41.797 40.800 0.011 0.000 1.046 391 D HN 0.369 nan 8.370 nan 0.000 0.507 392 L N 1.218 122.458 121.223 0.029 0.000 2.409 392 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 392 L C -0.812 176.101 176.870 0.070 0.000 0.992 392 L CA -1.180 53.678 54.840 0.029 0.000 0.817 392 L CB 2.532 44.604 42.059 0.022 0.000 1.350 392 L HN -0.054 nan 8.230 nan 0.000 0.411 393 V N 2.726 122.708 119.914 0.113 0.000 2.407 393 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 393 V C -0.202 176.018 176.094 0.210 0.000 1.018 393 V CA -0.670 61.760 62.300 0.216 0.000 0.842 393 V CB 2.033 34.089 31.823 0.389 0.000 0.996 393 V HN 0.417 nan 8.190 nan 0.000 0.426 394 V N 5.854 125.851 119.914 0.139 0.000 2.389 394 V HA 0.280 4.400 4.120 -0.000 0.000 0.264 394 V C -0.598 175.576 176.094 0.134 0.000 1.049 394 V CA -0.369 61.983 62.300 0.086 0.000 0.932 394 V CB 0.512 32.348 31.823 0.021 0.000 1.011 394 V HN 0.748 nan 8.190 nan 0.000 0.475 395 Y N 3.568 123.871 120.300 0.005 0.000 2.335 395 Y HA 0.477 5.027 4.550 -0.000 0.000 0.338 395 Y C 0.009 175.846 175.900 -0.105 0.000 0.977 395 Y CA -1.082 57.039 58.100 0.035 0.000 1.114 395 Y CB 1.537 40.155 38.460 0.264 0.000 1.182 395 Y HN 0.678 nan 8.280 nan 0.000 0.463 396 D N 8.073 128.178 120.400 -0.492 0.000 2.380 396 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 396 D C -2.067 174.008 176.300 -0.376 0.000 1.154 396 D CA -2.529 51.259 54.000 -0.354 0.000 0.859 396 D CB 1.600 42.247 40.800 -0.256 0.000 1.045 396 D HN 0.322 nan 8.370 nan 0.000 0.495 397 P HA -0.010 nan 4.420 nan 0.000 0.249 397 P C 0.542 177.827 177.300 -0.025 0.000 1.229 397 P CA 0.344 63.378 63.100 -0.109 0.000 0.788 397 P CB 0.629 32.195 31.700 -0.224 0.000 1.072 398 Q N -1.408 118.350 119.800 -0.071 0.000 2.356 398 Q HA 0.042 4.382 4.340 -0.000 0.000 0.205 398 Q C 0.478 176.475 176.000 -0.005 0.000 0.901 398 Q CA -0.322 55.460 55.803 -0.035 0.000 0.938 398 Q CB -0.565 28.141 28.738 -0.054 0.000 1.081 398 Q HN 0.361 nan 8.270 nan 0.000 0.517 399 Y N 2.440 122.672 120.300 -0.114 0.000 2.597 399 Y HA 0.048 4.598 4.550 -0.000 0.000 0.336 399 Y C -0.127 175.746 175.900 -0.045 0.000 1.216 399 Y CA 0.331 58.375 58.100 -0.092 0.000 1.463 399 Y CB 0.470 38.845 38.460 -0.141 0.000 1.303 399 Y HN -0.181 nan 8.280 nan 0.000 0.576 400 R N 4.027 124.033 120.500 -0.823 0.000 2.574 400 R HA 0.704 5.044 4.340 -0.000 0.000 0.288 400 R C -0.519 175.246 176.300 -0.891 0.000 1.004 400 R CA -0.510 55.232 56.100 -0.597 0.000 0.895 400 R CB 1.459 31.589 30.300 -0.284 0.000 1.191 400 R HN 0.986 nan 8.270 nan 0.000 0.444 401 G N -0.052 108.474 108.800 -0.457 0.000 2.489 401 G HA2 0.444 4.404 3.960 -0.000 0.000 0.305 401 G HA3 0.444 4.404 3.960 -0.000 0.000 0.305 401 G C -1.339 173.603 174.900 0.069 0.000 1.311 401 G CA -0.344 44.648 45.100 -0.180 0.000 0.813 401 G HN 0.547 nan 8.290 nan 0.000 0.480 402 T N -1.808 112.831 114.554 0.141 0.000 2.907 402 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 402 T C -0.274 174.555 174.700 0.215 0.000 1.043 402 T CA -0.649 61.562 62.100 0.186 0.000 1.003 402 T CB 1.700 70.662 68.868 0.156 0.000 1.084 402 T HN 0.538 nan 8.240 nan 0.000 0.483 403 I N 2.282 123.002 120.570 0.250 0.000 2.474 403 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 403 I C 0.541 176.778 176.117 0.200 0.000 1.048 403 I CA -0.034 61.401 61.300 0.223 0.000 1.383 403 I CB 1.427 39.582 38.000 0.259 0.000 1.412 403 I HN 0.775 nan 8.210 nan 0.000 0.531 404 S N 3.794 119.581 115.700 0.146 0.000 2.550 404 S HA 0.209 4.678 4.470 -0.000 0.000 0.270 404 S C 0.328 174.972 174.600 0.073 0.000 1.145 404 S CA -0.639 57.632 58.200 0.119 0.000 0.852 404 S CB 1.882 65.143 63.200 0.101 0.000 1.119 404 S HN 0.463 nan 8.310 nan 0.000 0.465 405 V N 4.448 124.401 119.914 0.065 0.000 2.568 405 V HA -0.106 4.014 4.120 -0.000 0.000 0.253 405 V C 2.021 178.115 176.094 -0.000 0.000 1.072 405 V CA 2.356 64.671 62.300 0.025 0.000 1.084 405 V CB -0.654 31.194 31.823 0.041 0.000 0.676 405 V HN 0.897 nan 8.190 nan 0.000 0.469 406 K N 0.135 120.545 120.400 0.017 0.000 2.209 406 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 406 K C 1.614 178.193 176.600 -0.034 0.000 1.048 406 K CA 1.791 58.077 56.287 -0.001 0.000 0.940 406 K CB -0.250 32.262 32.500 0.020 0.000 0.729 406 K HN 0.743 nan 8.250 nan 0.000 0.451 407 T N -1.976 112.557 114.554 -0.035 0.000 3.084 407 T HA 0.034 4.384 4.350 -0.000 0.000 0.270 407 T C 0.402 174.999 174.700 -0.173 0.000 1.008 407 T CA -0.704 61.351 62.100 -0.076 0.000 0.900 407 T CB 0.048 68.920 68.868 0.006 0.000 1.084 407 T HN 0.191 nan 8.240 nan 0.000 0.538 408 Q N 0.307 120.016 119.800 -0.151 0.000 2.317 408 Q HA 0.361 4.701 4.340 -0.000 0.000 0.229 408 Q C -0.080 175.704 176.000 -0.360 0.000 0.984 408 Q CA -0.383 55.331 55.803 -0.148 0.000 0.911 408 Q CB 0.584 29.293 28.738 -0.047 0.000 1.217 408 Q HN 0.449 nan 8.270 nan 0.000 0.501 409 H N -0.226 118.804 119.070 -0.067 0.000 2.750 409 H HA 0.241 4.797 4.556 -0.000 0.000 0.263 409 H C -0.137 175.132 175.328 -0.097 0.000 0.964 409 H CA 0.015 56.002 56.048 -0.102 0.000 1.205 409 H CB 0.781 30.447 29.762 -0.160 0.000 1.454 409 H HN 0.265 nan 8.280 nan 0.000 0.503 410 V N 2.190 122.110 119.914 0.011 0.000 2.694 410 V HA -0.139 3.981 4.120 -0.000 0.000 0.306 410 V C 1.046 177.118 176.094 -0.038 0.000 1.054 410 V CA 0.306 62.603 62.300 -0.005 0.000 1.161 410 V CB 0.426 32.265 31.823 0.027 0.000 0.916 410 V HN 0.459 nan 8.190 nan 0.000 0.490 411 N N 4.176 122.854 118.700 -0.038 0.000 2.652 411 N HA 0.013 4.753 4.740 -0.000 0.000 0.259 411 N C 0.034 175.510 175.510 -0.057 0.000 1.240 411 N CA -0.172 52.851 53.050 -0.045 0.000 0.951 411 N CB -0.447 38.018 38.487 -0.037 0.000 1.281 411 N HN 0.889 nan 8.380 nan 0.000 0.507 412 N N -1.083 117.571 118.700 -0.077 0.000 3.167 412 N HA 0.169 4.909 4.740 -0.000 0.000 0.323 412 N C -0.456 175.026 175.510 -0.047 0.000 1.478 412 N CA -0.527 52.480 53.050 -0.071 0.000 0.753 412 N CB 0.422 38.827 38.487 -0.137 0.000 1.721 412 N HN -0.001 nan 8.380 nan 0.000 0.618 413 D N -2.337 118.070 120.400 0.012 0.000 2.402 413 D HA 0.130 4.769 4.640 -0.000 0.000 0.216 413 D C -0.426 175.955 176.300 0.134 0.000 1.128 413 D CA -0.133 53.902 54.000 0.059 0.000 0.833 413 D CB -0.583 40.259 40.800 0.071 0.000 0.971 413 D HN 0.561 nan 8.370 nan 0.000 0.503 414 Y N -1.790 118.484 120.300 -0.042 0.000 2.581 414 Y HA 0.556 5.106 4.550 -0.000 0.000 0.337 414 Y C -1.814 174.051 175.900 -0.058 0.000 1.108 414 Y CA -1.433 56.636 58.100 -0.052 0.000 1.033 414 Y CB 0.938 39.347 38.460 -0.085 0.000 1.318 414 Y HN -0.197 nan 8.280 nan 0.000 0.459 415 N N 1.162 119.854 118.700 -0.012 0.000 2.407 415 N HA 0.319 5.059 4.740 -0.000 0.000 0.277 415 N C 0.222 175.746 175.510 0.024 0.000 0.995 415 N CA 0.070 53.079 53.050 -0.067 0.000 0.903 415 N CB 2.092 40.610 38.487 0.051 0.000 1.218 415 N HN 1.140 nan 8.380 nan 0.000 0.487 416 G N 1.858 110.553 108.800 -0.174 0.000 3.124 416 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 416 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 416 G C -0.062 174.444 174.900 -0.657 0.000 1.181 416 G CA 0.142 45.055 45.100 -0.312 0.000 0.803 416 G HN 0.552 nan 8.290 nan 0.000 0.529 417 F N 0.031 119.956 119.950 -0.043 0.000 2.835 417 F HA 0.343 4.870 4.527 -0.000 0.000 0.342 417 F C 0.431 176.322 175.800 0.152 0.000 1.202 417 F CA -1.361 56.487 58.000 -0.253 0.000 1.240 417 F CB 0.504 39.195 39.000 -0.514 0.000 1.005 417 F HN -0.062 nan 8.300 nan 0.000 0.507 418 E N 0.910 121.299 120.200 0.314 0.000 2.558 418 E HA 0.320 4.670 4.350 -0.000 0.000 0.255 418 E C 1.389 178.229 176.600 0.399 0.000 0.968 418 E CA 1.325 57.912 56.400 0.312 0.000 0.939 418 E CB 0.306 30.156 29.700 0.250 0.000 0.921 418 E HN 0.581 nan 8.360 nan 0.000 0.477 419 G N 3.673 112.671 108.800 0.329 0.000 2.205 419 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 419 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 419 G C 0.081 175.179 174.900 0.331 0.000 0.980 419 G CA 0.042 45.310 45.100 0.281 0.000 0.632 419 G HN 0.448 nan 8.290 nan 0.000 0.533 420 F N 2.536 122.624 119.950 0.230 0.000 2.538 420 F HA 0.386 4.913 4.527 -0.000 0.000 0.371 420 F C 1.262 177.214 175.800 0.253 0.000 1.087 420 F CA -0.195 57.966 58.000 0.268 0.000 1.250 420 F CB 0.490 39.688 39.000 0.330 0.000 1.110 420 F HN 0.195 nan 8.300 nan 0.000 0.570 421 E N 4.169 124.573 120.200 0.341 0.000 2.383 421 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 421 E C -0.415 176.338 176.600 0.256 0.000 1.050 421 E CA -0.291 56.251 56.400 0.237 0.000 0.896 421 E CB 0.976 30.750 29.700 0.124 0.000 0.982 421 E HN 0.506 nan 8.360 nan 0.000 0.424 422 I N -1.434 119.246 120.570 0.182 0.000 2.785 422 I HA 0.409 4.579 4.170 -0.000 0.000 0.302 422 I C -0.513 175.682 176.117 0.130 0.000 1.069 422 I CA -0.855 60.546 61.300 0.169 0.000 1.045 422 I CB 2.039 40.196 38.000 0.262 0.000 1.236 422 I HN 0.182 nan 8.210 nan 0.000 0.429 423 D N 3.468 123.957 120.400 0.148 0.000 2.501 423 D HA 0.423 5.063 4.640 -0.000 0.000 0.224 423 D C 0.258 176.751 176.300 0.322 0.000 1.202 423 D CA 0.130 54.227 54.000 0.162 0.000 0.829 423 D CB 1.362 42.205 40.800 0.072 0.000 1.023 423 D HN 0.913 nan 8.370 nan 0.000 0.499 424 G N 0.483 109.477 108.800 0.323 0.000 2.547 424 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 424 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 424 G C -1.391 173.390 174.900 -0.198 0.000 1.471 424 G CA -1.000 44.113 45.100 0.022 0.000 0.798 424 G HN 0.112 nan 8.290 nan 0.000 0.504 425 R N -0.475 119.532 120.500 -0.822 0.000 2.690 425 R HA 0.613 4.953 4.340 -0.000 0.000 0.269 425 R C -3.354 172.455 176.300 -0.818 0.000 1.037 425 R CA -1.581 54.101 56.100 -0.697 0.000 0.877 425 R CB 1.723 31.547 30.300 -0.794 0.000 1.255 425 R HN 0.347 nan 8.270 nan 0.000 0.467 426 P HA 0.087 nan 4.420 nan 0.000 0.271 426 P C -0.374 176.845 177.300 -0.135 0.000 1.216 426 P CA -0.135 62.930 63.100 -0.059 0.000 0.771 426 P CB 1.674 33.455 31.700 0.135 0.000 0.864 427 S N 2.334 117.976 115.700 -0.095 0.000 2.452 427 S HA 0.134 4.604 4.470 -0.000 0.000 0.225 427 S C 0.441 175.019 174.600 -0.038 0.000 1.057 427 S CA 0.432 58.581 58.200 -0.086 0.000 0.949 427 S CB 0.198 63.345 63.200 -0.088 0.000 0.836 427 S HN 0.214 nan 8.310 nan 0.000 0.518 428 V N 1.831 121.744 119.914 -0.002 0.000 2.709 428 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 428 V C -1.190 174.931 176.094 0.044 0.000 1.062 428 V CA -0.685 61.617 62.300 0.003 0.000 0.901 428 V CB 1.927 33.746 31.823 -0.006 0.000 1.003 428 V HN 0.153 nan 8.190 nan 0.000 0.425 429 V N 2.978 122.913 119.914 0.035 0.000 2.638 429 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 429 V C -0.036 176.084 176.094 0.043 0.000 1.052 429 V CA -0.449 61.892 62.300 0.069 0.000 0.885 429 V CB 2.346 34.228 31.823 0.098 0.000 0.999 429 V HN 1.036 nan 8.190 nan 0.000 0.424 430 T N 1.167 115.756 114.554 0.058 0.000 2.908 430 T HA 0.831 5.181 4.350 -0.000 0.000 0.290 430 T C -0.938 173.829 174.700 0.111 0.000 1.034 430 T CA -0.792 61.343 62.100 0.059 0.000 1.010 430 T CB 1.951 70.840 68.868 0.036 0.000 1.068 430 T HN 0.356 nan 8.240 nan 0.000 0.481 431 V N 3.454 123.478 119.914 0.183 0.000 2.409 431 V HA 0.544 4.664 4.120 -0.000 0.000 0.290 431 V C 0.510 176.827 176.094 0.372 0.000 1.017 431 V CA -1.059 61.402 62.300 0.268 0.000 0.841 431 V CB 0.884 32.941 31.823 0.390 0.000 1.003 431 V HN 1.049 nan 8.190 nan 0.000 0.426 432 R N 3.598 124.217 120.500 0.199 0.000 3.322 432 R HA -0.234 4.106 4.340 -0.000 0.000 0.253 432 R C 1.252 177.704 176.300 0.254 0.000 0.987 432 R CA 0.770 56.981 56.100 0.185 0.000 0.666 432 R CB -1.397 28.955 30.300 0.087 0.000 1.072 432 R HN 1.573 nan 8.270 nan 0.000 0.447 433 G N -0.414 108.467 108.800 0.135 0.000 2.176 433 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.253 433 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.253 433 G C 0.021 174.927 174.900 0.010 0.000 0.979 433 G CA 0.609 45.740 45.100 0.052 0.000 0.641 433 G HN 0.419 nan 8.290 nan 0.000 0.530 434 K N 0.795 121.209 120.400 0.024 0.000 2.235 434 K HA 0.612 4.932 4.320 -0.000 0.000 0.266 434 K C 0.338 176.868 176.600 -0.118 0.000 0.980 434 K CA -0.760 55.428 56.287 -0.164 0.000 0.849 434 K CB 1.585 33.758 32.500 -0.544 0.000 1.098 434 K HN 0.002 nan 8.250 nan 0.000 0.445 435 V N 4.271 124.100 119.914 -0.141 0.000 2.479 435 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 435 V C 0.930 176.919 176.094 -0.176 0.000 1.031 435 V CA 0.561 62.790 62.300 -0.120 0.000 1.038 435 V CB 0.767 32.523 31.823 -0.112 0.000 0.981 435 V HN 1.023 nan 8.190 nan 0.000 0.478 436 A N 4.991 127.723 122.820 -0.146 0.000 2.167 436 A HA 0.473 4.793 4.320 -0.000 0.000 0.208 436 A C 0.478 177.854 177.584 -0.347 0.000 1.198 436 A CA 0.228 52.105 52.037 -0.266 0.000 0.863 436 A CB 0.561 19.511 19.000 -0.084 0.000 0.904 436 A HN 0.578 nan 8.150 nan 0.000 0.484 437 V N 0.380 120.200 119.914 -0.157 0.000 2.577 437 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 437 V C -0.509 175.539 176.094 -0.078 0.000 1.042 437 V CA -0.678 61.566 62.300 -0.094 0.000 0.872 437 V CB 1.696 33.520 31.823 0.001 0.000 0.998 437 V HN 0.439 nan 8.190 nan 0.000 0.423 438 R N 3.214 123.667 120.500 -0.079 0.000 2.502 438 R HA 0.384 4.724 4.340 -0.000 0.000 0.300 438 R C -0.837 175.435 176.300 -0.047 0.000 0.984 438 R CA -0.427 55.635 56.100 -0.064 0.000 0.882 438 R CB 1.128 31.381 30.300 -0.078 0.000 1.180 438 R HN 0.831 nan 8.270 nan 0.000 0.444 439 D N 3.662 124.036 120.400 -0.043 0.000 2.701 439 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 439 D C 0.767 177.043 176.300 -0.041 0.000 1.155 439 D CA 1.884 55.860 54.000 -0.040 0.000 0.649 439 D CB -1.015 39.767 40.800 -0.031 0.000 1.050 439 D HN 1.089 nan 8.370 nan 0.000 0.425 440 G N -1.158 107.611 108.800 -0.050 0.000 2.179 440 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 440 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 440 G C 0.109 175.000 174.900 -0.016 0.000 0.977 440 G CA 0.373 45.441 45.100 -0.054 0.000 0.641 440 G HN 0.417 nan 8.290 nan 0.000 0.533 441 Q N -0.616 119.180 119.800 -0.006 0.000 2.309 441 Q HA 0.639 4.979 4.340 -0.000 0.000 0.264 441 Q C -0.581 175.439 176.000 0.034 0.000 1.008 441 Q CA -1.118 54.702 55.803 0.027 0.000 0.853 441 Q CB 1.718 30.465 28.738 0.016 0.000 1.314 441 Q HN 0.252 nan 8.270 nan 0.000 0.448 442 F N 2.459 122.347 119.950 -0.102 0.000 2.456 442 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 442 F C 0.678 176.406 175.800 -0.120 0.000 1.095 442 F CA -0.266 57.643 58.000 -0.152 0.000 1.216 442 F CB 0.599 39.472 39.000 -0.211 0.000 1.125 442 F HN 0.270 nan 8.300 nan 0.000 0.549 443 V N 3.652 123.082 119.914 -0.806 0.000 3.070 443 V HA 0.504 4.624 4.120 -0.000 0.000 0.355 443 V C 0.577 176.244 176.094 -0.713 0.000 1.400 443 V CA 0.102 62.066 62.300 -0.559 0.000 1.170 443 V CB -0.357 31.289 31.823 -0.295 0.000 1.169 443 V HN 0.880 nan 8.190 nan 0.000 0.554 444 G N 0.554 108.509 108.800 -1.409 0.000 2.634 444 G HA2 0.451 4.411 3.960 -0.000 0.000 0.255 444 G HA3 0.451 4.411 3.960 -0.000 0.000 0.255 444 G C -0.554 174.267 174.900 -0.132 0.000 1.205 444 G CA -0.220 44.427 45.100 -0.754 0.000 0.884 444 G HN 0.624 nan 8.290 nan 0.000 0.549 445 E N 0.084 120.373 120.200 0.149 0.000 2.158 445 E HA 0.249 4.599 4.350 -0.000 0.000 0.271 445 E C -0.245 176.569 176.600 0.356 0.000 0.911 445 E CA -0.690 55.828 56.400 0.197 0.000 0.767 445 E CB 0.782 30.469 29.700 -0.023 0.000 1.120 445 E HN 0.297 nan 8.360 nan 0.000 0.405 446 K N 2.335 122.866 120.400 0.218 0.000 2.484 446 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 446 K C 0.801 177.395 176.600 -0.009 0.000 1.013 446 K CA 1.115 57.344 56.287 -0.096 0.000 1.029 446 K CB 0.381 32.851 32.500 -0.050 0.000 0.902 446 K HN 0.900 nan 8.250 nan 0.000 0.481 447 G N 2.946 111.699 108.800 -0.078 0.000 2.189 447 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 447 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 447 G C 0.620 175.619 174.900 0.164 0.000 0.975 447 G CA 0.394 45.514 45.100 0.035 0.000 0.644 447 G HN 0.963 nan 8.290 nan 0.000 0.537 448 W N 1.475 122.795 121.300 0.033 0.000 2.374 448 W HA 0.115 4.775 4.660 -0.000 0.000 0.288 448 W C 1.356 177.915 176.519 0.068 0.000 1.218 448 W CA 0.820 58.199 57.345 0.057 0.000 1.245 448 W CB -0.195 29.316 29.460 0.085 0.000 1.126 448 W HN 0.461 nan 8.180 nan 0.000 0.545 449 G N 2.362 111.208 108.800 0.076 0.000 2.544 449 G HA2 0.204 4.164 3.960 -0.000 0.000 0.242 449 G HA3 0.204 4.164 3.960 -0.000 0.000 0.242 449 G C -0.733 174.135 174.900 -0.053 0.000 1.247 449 G CA -0.147 44.944 45.100 -0.016 0.000 0.840 449 G HN -0.074 nan 8.290 nan 0.000 0.578 450 K N 0.297 120.575 120.400 -0.204 0.000 2.435 450 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 450 K C -0.847 175.329 176.600 -0.706 0.000 0.954 450 K CA -1.197 54.908 56.287 -0.302 0.000 0.820 450 K CB 2.518 34.829 32.500 -0.316 0.000 1.292 450 K HN 0.369 nan 8.250 nan 0.000 0.436 451 L N 2.407 123.163 121.223 -0.777 0.000 2.513 451 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 451 L C -0.757 175.798 176.870 -0.525 0.000 1.187 451 L CA 0.366 54.641 54.840 -0.941 0.000 0.895 451 L CB -0.143 41.690 42.059 -0.377 0.000 1.147 451 L HN 0.438 nan 8.230 nan 0.000 0.483 452 L N 6.781 127.700 121.223 -0.507 0.000 2.265 452 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 452 L C 0.397 177.154 176.870 -0.189 0.000 1.058 452 L CA -0.351 54.309 54.840 -0.300 0.000 0.809 452 L CB 0.524 42.413 42.059 -0.284 0.000 1.179 452 L HN 0.622 nan 8.230 nan 0.000 0.429 453 R N 3.370 123.797 120.500 -0.123 0.000 2.428 453 R HA 0.646 4.986 4.340 -0.000 0.000 0.294 453 R C -0.736 175.532 176.300 -0.053 0.000 1.000 453 R CA -0.867 55.197 56.100 -0.060 0.000 0.960 453 R CB 1.592 31.870 30.300 -0.037 0.000 1.076 453 R HN 0.526 nan 8.270 nan 0.000 0.475 454 R N 0.755 121.236 120.500 -0.031 0.000 2.807 454 R HA 0.276 4.616 4.340 -0.000 0.000 0.276 454 R C -0.813 175.477 176.300 -0.018 0.000 0.979 454 R CA -0.875 55.210 56.100 -0.026 0.000 0.928 454 R CB 1.657 31.948 30.300 -0.014 0.000 1.191 454 R HN 0.373 nan 8.270 nan 0.000 0.471 455 E N 2.500 122.688 120.200 -0.020 0.000 2.174 455 E HA 0.267 4.617 4.350 -0.000 0.000 0.282 455 E C -2.183 174.394 176.600 -0.038 0.000 0.992 455 E CA -1.957 54.436 56.400 -0.011 0.000 0.803 455 E CB 1.291 30.990 29.700 -0.002 0.000 1.090 455 E HN 0.301 nan 8.360 nan 0.000 0.396 456 P HA 0.106 nan 4.420 nan 0.000 0.269 456 P C 0.190 177.369 177.300 -0.201 0.000 1.209 456 P CA 0.283 63.288 63.100 -0.157 0.000 0.776 456 P CB 0.594 32.170 31.700 -0.207 0.000 0.876 457 M N -0.247 119.103 119.600 -0.417 0.000 2.260 457 M HA 0.165 4.645 4.480 -0.000 0.000 0.295 457 M C -0.259 175.690 176.300 -0.584 0.000 1.042 457 M CA 0.441 55.438 55.300 -0.504 0.000 1.116 457 M CB 0.584 32.643 32.600 -0.902 0.000 1.796 457 M HN 0.209 nan 8.290 nan 0.000 0.617 458 Y N 0.694 120.744 120.300 -0.417 0.000 2.902 458 Y HA 0.454 5.004 4.550 -0.000 0.000 0.353 458 Y C -0.318 175.373 175.900 -0.348 0.000 1.116 458 Y CA -0.969 56.972 58.100 -0.265 0.000 1.222 458 Y CB 0.062 38.407 38.460 -0.191 0.000 1.302 458 Y HN -0.062 nan 8.280 nan 0.000 0.590 459 F N 0.000 119.997 119.950 0.079 0.000 2.286 459 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 459 F CA 0.000 58.026 58.000 0.044 0.000 1.383 459 F CB 0.000 39.008 39.000 0.013 0.000 1.145 459 F HN 0.000 nan 8.300 nan 0.000 0.574