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 1gkq_1_A 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 0.000 177.289 177.300 -0.018 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.770 31.700 0.117 0.000 0.726 3 L N 1.794 122.964 121.223 -0.088 0.000 2.381 3 L HA 0.870 5.210 4.340 0.000 0.000 0.268 3 L C -1.841 175.057 176.870 0.047 0.000 0.997 3 L CA -0.733 54.091 54.840 -0.026 0.000 0.818 3 L CB 2.043 44.068 42.059 -0.056 0.000 1.310 3 L HN 0.452 nan 8.230 nan 0.000 0.416 4 L N 5.793 127.074 121.223 0.097 0.000 2.441 4 L HA 0.625 4.965 4.340 0.000 0.000 0.270 4 L C -1.524 175.385 176.870 0.066 0.000 0.973 4 L CA -0.054 54.871 54.840 0.142 0.000 0.842 4 L CB 1.493 43.657 42.059 0.174 0.000 1.239 4 L HN 0.541 nan 8.230 nan 0.000 0.406 5 I N 5.704 126.305 120.570 0.052 0.000 2.330 5 I HA 0.417 4.587 4.170 0.000 0.000 0.289 5 I C -0.378 175.751 176.117 0.021 0.000 1.001 5 I CA -0.578 60.734 61.300 0.021 0.000 1.193 5 I CB 1.198 39.201 38.000 0.005 0.000 1.345 5 I HN 0.617 nan 8.210 nan 0.000 0.461 6 K N 5.016 125.422 120.400 0.011 0.000 2.340 6 K HA 0.549 4.869 4.320 0.000 0.000 0.244 6 K C -0.020 176.576 176.600 -0.006 0.000 0.973 6 K CA -0.772 55.520 56.287 0.009 0.000 0.828 6 K CB 1.329 33.837 32.500 0.013 0.000 1.226 6 K HN 0.464 nan 8.250 nan 0.000 0.437 7 N N -0.958 117.740 118.700 -0.004 0.000 2.741 7 N HA -0.148 4.592 4.740 0.000 0.000 0.251 7 N C -0.343 175.151 175.510 -0.026 0.000 1.112 7 N CA 1.362 54.406 53.050 -0.010 0.000 0.750 7 N CB -1.454 37.027 38.487 -0.010 0.000 1.119 7 N HN 0.913 nan 8.380 nan 0.000 0.561 8 G N 0.108 108.884 108.800 -0.040 0.000 2.434 8 G HA2 0.461 4.421 3.960 0.000 0.000 0.330 8 G HA3 0.461 4.421 3.960 0.000 0.000 0.330 8 G C -0.476 174.377 174.900 -0.079 0.000 1.155 8 G CA -0.461 44.603 45.100 -0.059 0.000 0.917 8 G HN 0.226 nan 8.290 nan 0.000 0.493 9 E N 1.369 121.537 120.200 -0.054 0.000 2.044 9 E HA 0.263 4.613 4.350 0.000 0.000 0.282 9 E C -0.072 176.443 176.600 -0.141 0.000 1.031 9 E CA -0.462 55.907 56.400 -0.052 0.000 0.824 9 E CB 0.374 30.129 29.700 0.092 0.000 1.076 9 E HN 0.304 nan 8.360 nan 0.000 0.395 10 I N 6.107 126.474 120.570 -0.339 0.000 2.471 10 I HA 0.173 4.343 4.170 0.000 0.000 0.286 10 I C 0.031 176.002 176.117 -0.244 0.000 1.079 10 I CA -0.054 61.004 61.300 -0.403 0.000 1.398 10 I CB 0.574 38.100 38.000 -0.790 0.000 1.403 10 I HN 0.501 nan 8.210 nan 0.000 0.530 11 I N 6.124 126.643 120.570 -0.086 0.000 2.468 11 I HA 0.303 4.473 4.170 0.000 0.000 0.285 11 I C 0.190 176.458 176.117 0.251 0.000 1.039 11 I CA -0.315 61.049 61.300 0.105 0.000 1.074 11 I CB 1.940 39.985 38.000 0.075 0.000 1.228 11 I HN 0.614 nan 8.210 nan 0.000 0.436 12 T N 1.672 116.389 114.554 0.271 0.000 2.807 12 T HA 0.617 4.967 4.350 0.000 0.000 0.277 12 T C 1.094 175.974 174.700 0.300 0.000 1.006 12 T CA -0.073 62.167 62.100 0.233 0.000 1.006 12 T CB 1.766 70.746 68.868 0.186 0.000 1.274 12 T HN 0.462 nan 8.240 nan 0.000 0.569 13 A N 0.523 123.462 122.820 0.198 0.000 2.019 13 A HA 0.056 4.376 4.320 0.000 0.000 0.219 13 A C 1.474 179.133 177.584 0.126 0.000 1.164 13 A CA 1.804 53.955 52.037 0.190 0.000 0.644 13 A CB -0.828 18.229 19.000 0.094 0.000 0.805 13 A HN 0.943 nan 8.150 nan 0.000 0.449 14 D N -1.525 118.922 120.400 0.078 0.000 2.673 14 D HA 0.191 4.831 4.640 0.000 0.000 0.278 14 D C -0.227 176.062 176.300 -0.018 0.000 1.393 14 D CA 0.549 54.526 54.000 -0.037 0.000 0.805 14 D CB -0.466 40.331 40.800 -0.005 0.000 1.110 14 D HN 0.322 nan 8.370 nan 0.000 0.476 15 S N -0.807 114.941 115.700 0.080 0.000 2.547 15 S HA 0.706 5.176 4.470 0.000 0.000 0.270 15 S C -1.060 173.744 174.600 0.340 0.000 1.150 15 S CA -1.075 57.233 58.200 0.180 0.000 0.850 15 S CB 2.637 65.977 63.200 0.233 0.000 1.118 15 S HN 0.236 nan 8.310 nan 0.000 0.461 16 R N 1.137 121.870 120.500 0.389 0.000 2.518 16 R HA 0.598 4.938 4.340 0.000 0.000 0.287 16 R C -2.030 174.509 176.300 0.398 0.000 1.135 16 R CA -0.550 55.755 56.100 0.343 0.000 0.967 16 R CB 1.018 31.506 30.300 0.314 0.000 1.212 16 R HN 0.974 nan 8.270 nan 0.000 0.422 17 Y N -0.079 120.269 120.300 0.080 0.000 2.779 17 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 17 Y C -1.901 174.032 175.900 0.056 0.000 1.252 17 Y CA -1.426 56.712 58.100 0.062 0.000 1.072 17 Y CB 1.058 39.547 38.460 0.050 0.000 1.343 17 Y HN 0.285 nan 8.280 nan 0.000 0.450 18 K N 1.417 121.890 120.400 0.122 0.000 2.274 18 K HA 0.925 5.245 4.320 0.000 0.000 0.262 18 K C -1.033 175.640 176.600 0.121 0.000 0.961 18 K CA -0.581 55.722 56.287 0.026 0.000 0.833 18 K CB 1.945 34.474 32.500 0.048 0.000 1.102 18 K HN 1.015 nan 8.250 nan 0.000 0.436 19 A N 2.431 125.282 122.820 0.052 0.000 2.483 19 A HA 0.385 4.705 4.320 0.000 0.000 0.294 19 A C -1.878 175.742 177.584 0.061 0.000 1.077 19 A CA -0.966 51.145 52.037 0.123 0.000 0.633 19 A CB 0.957 20.142 19.000 0.307 0.000 1.318 19 A HN 0.595 nan 8.150 nan 0.000 0.455 20 D N 0.213 120.661 120.400 0.081 0.000 2.217 20 D HA 0.641 5.281 4.640 0.000 0.000 0.248 20 D C -0.696 175.660 176.300 0.093 0.000 1.008 20 D CA 0.147 54.186 54.000 0.065 0.000 0.914 20 D CB 1.594 42.429 40.800 0.059 0.000 1.182 20 D HN 0.451 nan 8.370 nan 0.000 0.451 21 I N 1.602 122.223 120.570 0.085 0.000 2.406 21 I HA 0.209 4.379 4.170 0.000 0.000 0.290 21 I C -1.120 175.083 176.117 0.143 0.000 0.999 21 I CA -1.000 60.359 61.300 0.097 0.000 1.124 21 I CB 1.377 39.406 38.000 0.049 0.000 1.289 21 I HN 0.227 nan 8.210 nan 0.000 0.441 22 Y N 6.485 126.796 120.300 0.018 0.000 2.328 22 Y HA 0.745 5.295 4.550 0.000 0.000 0.336 22 Y C -0.718 175.189 175.900 0.012 0.000 0.960 22 Y CA -1.030 57.077 58.100 0.012 0.000 1.134 22 Y CB 1.658 40.124 38.460 0.011 0.000 1.166 22 Y HN 0.574 nan 8.280 nan 0.000 0.464 23 A N 5.768 128.209 122.820 -0.631 0.000 2.310 23 A HA 0.346 4.666 4.320 0.000 0.000 0.304 23 A C 0.699 177.813 177.584 -0.784 0.000 1.231 23 A CA -0.490 51.221 52.037 -0.542 0.000 0.799 23 A CB 0.685 19.544 19.000 -0.234 0.000 1.162 23 A HN 1.008 nan 8.150 nan 0.000 0.486 24 E N 2.708 122.462 120.200 -0.743 0.000 2.047 24 E HA -0.006 4.344 4.350 0.000 0.000 0.191 24 E C 1.196 177.683 176.600 -0.188 0.000 0.987 24 E CA 1.735 57.877 56.400 -0.430 0.000 0.799 24 E CB 0.051 29.667 29.700 -0.139 0.000 0.752 24 E HN 0.775 nan 8.360 nan 0.000 0.449 25 G N -0.461 108.257 108.800 -0.137 0.000 3.267 25 G HA2 0.077 4.037 3.960 0.000 0.000 0.200 25 G HA3 0.077 4.037 3.960 0.000 0.000 0.200 25 G C 0.582 175.469 174.900 -0.022 0.000 1.603 25 G CA -0.001 45.069 45.100 -0.051 0.000 0.753 25 G HN 0.132 nan 8.290 nan 0.000 0.755 26 E N -0.014 120.193 120.200 0.012 0.000 2.318 26 E HA 0.118 4.468 4.350 0.000 0.000 0.193 26 E C 0.765 177.359 176.600 -0.009 0.000 0.998 26 E CA 0.749 57.173 56.400 0.041 0.000 0.859 26 E CB 0.382 30.110 29.700 0.047 0.000 0.812 26 E HN 0.440 nan 8.360 nan 0.000 0.492 27 T N -1.735 112.794 114.554 -0.042 0.000 2.950 27 T HA 0.499 4.849 4.350 0.000 0.000 0.288 27 T C 0.172 174.827 174.700 -0.076 0.000 1.035 27 T CA -0.848 61.219 62.100 -0.055 0.000 1.028 27 T CB 1.477 70.312 68.868 -0.055 0.000 1.109 27 T HN -0.108 nan 8.240 nan 0.000 0.514 28 I N 2.538 123.071 120.570 -0.062 0.000 2.517 28 I HA 0.091 4.261 4.170 0.000 0.000 0.285 28 I C 1.322 177.413 176.117 -0.044 0.000 1.106 28 I CA -0.202 61.063 61.300 -0.058 0.000 1.402 28 I CB 0.826 38.812 38.000 -0.022 0.000 1.399 28 I HN 0.855 nan 8.210 nan 0.000 0.535 29 T N 5.836 120.356 114.554 -0.056 0.000 2.901 29 T HA 0.039 4.389 4.350 0.000 0.000 0.252 29 T C 0.567 175.318 174.700 0.084 0.000 1.035 29 T CA 0.619 62.727 62.100 0.013 0.000 1.142 29 T CB 0.080 68.966 68.868 0.030 0.000 0.869 29 T HN 0.702 nan 8.240 nan 0.000 0.442 30 R N -0.260 120.322 120.500 0.137 0.000 2.692 30 R HA 0.680 5.020 4.340 0.000 0.000 0.269 30 R C -2.234 174.145 176.300 0.132 0.000 1.030 30 R CA -0.865 55.311 56.100 0.126 0.000 0.882 30 R CB 0.925 31.304 30.300 0.132 0.000 1.250 30 R HN 0.107 nan 8.270 nan 0.000 0.465 31 I N 0.681 121.312 120.570 0.103 0.000 2.582 31 I HA 0.782 4.952 4.170 0.000 0.000 0.292 31 I C -0.219 175.957 176.117 0.097 0.000 1.066 31 I CA -0.686 60.686 61.300 0.120 0.000 1.053 31 I CB 2.456 40.544 38.000 0.147 0.000 1.241 31 I HN 1.013 nan 8.210 nan 0.000 0.421 32 G N 4.180 113.044 108.800 0.106 0.000 2.342 32 G HA2 0.327 4.287 3.960 0.000 0.000 0.297 32 G HA3 0.327 4.287 3.960 0.000 0.000 0.297 32 G C -2.085 172.862 174.900 0.079 0.000 1.313 32 G CA -0.720 44.426 45.100 0.078 0.000 0.830 32 G HN 0.447 nan 8.290 nan 0.000 0.506 33 Q N 0.723 120.558 119.800 0.058 0.000 2.230 33 Q HA 0.367 4.707 4.340 0.000 0.000 0.253 33 Q C -0.408 175.608 176.000 0.027 0.000 0.919 33 Q CA -0.809 55.024 55.803 0.050 0.000 0.908 33 Q CB 1.183 29.951 28.738 0.049 0.000 1.245 33 Q HN 0.553 nan 8.270 nan 0.000 0.437 34 N N 1.532 120.245 118.700 0.021 0.000 2.671 34 N HA -0.196 4.544 4.740 0.000 0.000 0.261 34 N C -1.097 174.408 175.510 -0.008 0.000 1.053 34 N CA 0.685 53.738 53.050 0.005 0.000 0.732 34 N CB -1.141 37.348 38.487 0.002 0.000 0.887 34 N HN 0.549 nan 8.380 nan 0.000 0.546 35 L N 0.595 121.812 121.223 -0.009 0.000 2.395 35 L HA 0.210 4.550 4.340 0.000 0.000 0.269 35 L C 1.073 177.897 176.870 -0.077 0.000 1.133 35 L CA -0.112 54.703 54.840 -0.042 0.000 0.812 35 L CB 0.732 42.774 42.059 -0.029 0.000 1.125 35 L HN 0.079 nan 8.230 nan 0.000 0.452 36 E N 2.248 122.375 120.200 -0.121 0.000 2.081 36 E HA 0.433 4.783 4.350 0.000 0.000 0.276 36 E C -0.704 175.754 176.600 -0.237 0.000 0.950 36 E CA -0.562 55.759 56.400 -0.131 0.000 0.776 36 E CB 1.753 31.393 29.700 -0.099 0.000 1.094 36 E HN 0.625 nan 8.360 nan 0.000 0.402 37 A N 5.323 128.016 122.820 -0.213 0.000 2.309 37 A HA 0.457 4.777 4.320 0.000 0.000 0.298 37 A C -1.980 175.518 177.584 -0.144 0.000 1.165 37 A CA -1.393 50.471 52.037 -0.288 0.000 0.821 37 A CB 0.126 19.066 19.000 -0.100 0.000 1.102 37 A HN 0.416 nan 8.150 nan 0.000 0.500 38 P HA 0.120 nan 4.420 nan 0.000 0.269 38 P C -2.643 174.653 177.300 -0.007 0.000 1.211 38 P CA -0.675 62.400 63.100 -0.043 0.000 0.781 38 P CB -0.422 31.278 31.700 -0.000 0.000 0.877 39 P HA 0.025 nan 4.420 nan 0.000 0.268 39 P C 0.861 178.169 177.300 0.013 0.000 1.205 39 P CA 0.879 63.979 63.100 0.001 0.000 0.771 39 P CB 0.245 31.943 31.700 -0.004 0.000 0.858 40 G N 1.517 110.325 108.800 0.012 0.000 2.232 40 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 40 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 40 G C 0.318 175.232 174.900 0.024 0.000 0.996 40 G CA 0.064 45.172 45.100 0.014 0.000 0.626 40 G HN 0.662 nan 8.290 nan 0.000 0.509 41 T N 1.367 115.948 114.554 0.045 0.000 2.928 41 T HA 0.376 4.726 4.350 0.000 0.000 0.305 41 T C 0.394 175.120 174.700 0.043 0.000 1.035 41 T CA 0.760 62.904 62.100 0.074 0.000 1.145 41 T CB 1.412 70.359 68.868 0.132 0.000 0.963 41 T HN 0.515 nan 8.240 nan 0.000 0.545 42 E N 2.853 123.072 120.200 0.031 0.000 2.223 42 E HA 0.310 4.660 4.350 0.000 0.000 0.282 42 E C -1.012 175.600 176.600 0.020 0.000 1.046 42 E CA -0.558 55.847 56.400 0.008 0.000 0.857 42 E CB 0.452 30.142 29.700 -0.015 0.000 1.055 42 E HN 0.289 nan 8.360 nan 0.000 0.409 43 V N 6.715 126.636 119.914 0.012 0.000 2.394 43 V HA 0.288 4.408 4.120 0.000 0.000 0.282 43 V C -0.071 176.024 176.094 0.001 0.000 1.031 43 V CA -0.765 61.544 62.300 0.015 0.000 0.881 43 V CB 1.239 33.069 31.823 0.013 0.000 0.982 43 V HN 0.674 nan 8.190 nan 0.000 0.451 44 I N 3.597 124.168 120.570 0.001 0.000 2.378 44 I HA 0.355 4.525 4.170 0.000 0.000 0.291 44 I C -0.273 175.838 176.117 -0.010 0.000 0.992 44 I CA -0.411 60.883 61.300 -0.010 0.000 1.154 44 I CB 1.666 39.659 38.000 -0.013 0.000 1.315 44 I HN 0.635 nan 8.210 nan 0.000 0.448 45 D N 5.084 125.474 120.400 -0.016 0.000 2.313 45 D HA 0.480 5.120 4.640 0.000 0.000 0.239 45 D C 0.468 176.751 176.300 -0.029 0.000 1.142 45 D CA -0.201 53.788 54.000 -0.019 0.000 0.847 45 D CB 1.399 42.188 40.800 -0.019 0.000 1.082 45 D HN 0.631 nan 8.370 nan 0.000 0.480 46 A N 3.363 126.164 122.820 -0.031 0.000 2.507 46 A HA 0.189 4.509 4.320 0.000 0.000 0.270 46 A C 0.719 178.270 177.584 -0.054 0.000 1.318 46 A CA -0.418 51.591 52.037 -0.046 0.000 0.924 46 A CB -0.277 18.695 19.000 -0.047 0.000 1.061 46 A HN 0.520 nan 8.150 nan 0.000 0.516 47 T N 0.734 115.261 114.554 -0.044 0.000 2.866 47 T HA 0.357 4.707 4.350 0.000 0.000 0.293 47 T C 1.430 176.092 174.700 -0.064 0.000 1.005 47 T CA 1.450 63.523 62.100 -0.044 0.000 1.162 47 T CB 0.332 69.180 68.868 -0.032 0.000 0.968 47 T HN 1.435 nan 8.240 nan 0.000 0.530 48 G N 2.855 111.612 108.800 -0.072 0.000 2.153 48 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 48 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 48 G C 0.018 174.809 174.900 -0.183 0.000 0.994 48 G CA 0.340 45.377 45.100 -0.105 0.000 0.698 48 G HN 0.680 nan 8.290 nan 0.000 0.521 49 K N -1.198 119.094 120.400 -0.179 0.000 2.444 49 K HA 0.641 4.961 4.320 0.000 0.000 0.252 49 K C -0.890 175.591 176.600 -0.199 0.000 0.993 49 K CA -1.057 55.080 56.287 -0.251 0.000 0.847 49 K CB 1.422 33.828 32.500 -0.157 0.000 1.340 49 K HN 0.023 nan 8.250 nan 0.000 0.446 50 Y N 0.021 120.208 120.300 -0.188 0.000 2.376 50 Y HA 0.342 4.892 4.550 0.000 0.000 0.325 50 Y C 0.092 175.723 175.900 -0.449 0.000 1.199 50 Y CA -1.083 56.777 58.100 -0.399 0.000 1.206 50 Y CB 1.227 39.250 38.460 -0.728 0.000 1.229 50 Y HN 0.069 nan 8.280 nan 0.000 0.480 51 V N 4.755 124.492 119.914 -0.294 0.000 2.349 51 V HA 0.335 4.455 4.120 0.000 0.000 0.284 51 V C -0.771 175.187 176.094 -0.226 0.000 1.014 51 V CA -0.823 61.350 62.300 -0.211 0.000 0.826 51 V CB -0.132 31.615 31.823 -0.127 0.000 1.009 51 V HN 0.447 nan 8.190 nan 0.000 0.431 52 F N 5.238 125.193 119.950 0.007 0.000 2.450 52 F HA 0.697 5.224 4.527 -0.000 0.000 0.328 52 F C -2.105 173.542 175.800 -0.255 0.000 1.068 52 F CA -2.861 55.061 58.000 -0.130 0.000 1.007 52 F CB 0.954 39.846 39.000 -0.181 0.000 1.251 52 F HN 0.255 nan 8.300 nan 0.000 0.492 53 P HA 0.221 nan 4.420 nan 0.000 0.276 53 P C -0.383 176.663 177.300 -0.424 0.000 1.244 53 P CA -0.434 62.546 63.100 -0.201 0.000 0.801 53 P CB 0.565 32.167 31.700 -0.165 0.000 1.006 54 G N 1.489 110.145 108.800 -0.240 0.000 2.353 54 G HA2 0.158 4.118 3.960 0.000 0.000 0.239 54 G HA3 0.158 4.118 3.960 0.000 0.000 0.239 54 G C -0.570 174.157 174.900 -0.288 0.000 1.295 54 G CA -0.130 44.851 45.100 -0.199 0.000 0.884 54 G HN 0.237 nan 8.290 nan 0.000 0.537 55 F N 0.579 120.536 119.950 0.012 0.000 2.410 55 F HA 0.451 4.978 4.527 0.000 0.000 0.334 55 F C 0.970 176.775 175.800 0.007 0.000 1.134 55 F CA -0.169 57.808 58.000 -0.037 0.000 1.227 55 F CB 1.079 40.032 39.000 -0.079 0.000 1.194 55 F HN 0.177 nan 8.300 nan 0.000 0.571 56 I N 1.889 122.581 120.570 0.203 0.000 2.436 56 I HA 0.200 4.370 4.170 0.000 0.000 0.289 56 I C -0.985 175.227 176.117 0.158 0.000 1.010 56 I CA -0.750 60.639 61.300 0.150 0.000 1.098 56 I CB 1.735 39.800 38.000 0.110 0.000 1.266 56 I HN 0.399 nan 8.210 nan 0.000 0.434 57 D N 8.896 129.393 120.400 0.162 0.000 2.412 57 D HA 0.254 4.894 4.640 0.000 0.000 0.224 57 D C -1.818 174.586 176.300 0.173 0.000 1.093 57 D CA -2.091 52.008 54.000 0.164 0.000 0.850 57 D CB 1.945 42.832 40.800 0.145 0.000 1.046 57 D HN 0.251 nan 8.370 nan 0.000 0.507 58 P HA -0.011 nan 4.420 nan 0.000 0.253 58 P C -0.391 177.046 177.300 0.228 0.000 1.260 58 P CA 0.282 63.482 63.100 0.166 0.000 0.800 58 P CB -0.038 31.848 31.700 0.310 0.000 1.162 59 H N -0.418 118.724 119.070 0.121 0.000 3.059 59 H HA 0.392 4.948 4.556 0.000 0.000 0.302 59 H C -1.112 174.252 175.328 0.061 0.000 1.264 59 H CA -0.677 55.427 56.048 0.093 0.000 1.615 59 H CB 1.130 30.971 29.762 0.133 0.000 1.795 59 H HN -0.188 nan 8.280 nan 0.000 0.556 60 V N 1.139 121.179 119.914 0.210 0.000 3.102 60 V HA 0.565 4.685 4.120 0.000 0.000 0.312 60 V C -1.131 174.914 176.094 -0.082 0.000 1.135 60 V CA -0.786 61.583 62.300 0.115 0.000 1.022 60 V CB 2.570 34.451 31.823 0.096 0.000 1.056 60 V HN 0.675 nan 8.190 nan 0.000 0.436 61 H N 3.168 122.369 119.070 0.219 0.000 2.800 61 H HA 0.557 5.113 4.556 0.000 0.000 0.322 61 H C -0.231 175.162 175.328 0.109 0.000 0.979 61 H CA -0.454 55.704 56.048 0.184 0.000 1.277 61 H CB 1.988 31.809 29.762 0.100 0.000 1.484 61 H HN 0.552 nan 8.280 nan 0.000 0.512 62 I N 1.396 122.100 120.570 0.223 0.000 3.325 62 I HA -0.065 4.105 4.170 0.000 0.000 0.237 62 I C 0.589 176.791 176.117 0.142 0.000 1.068 62 I CA 0.349 61.664 61.300 0.025 0.000 1.511 62 I CB -0.508 37.272 38.000 -0.368 0.000 1.409 62 I HN 0.369 nan 8.210 nan 0.000 0.464 63 Y N 3.294 123.689 120.300 0.157 0.000 2.404 63 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 63 Y C -0.804 175.271 175.900 0.292 0.000 0.995 63 Y CA -1.212 56.933 58.100 0.076 0.000 1.201 63 Y CB 0.739 39.010 38.460 -0.314 0.000 1.151 63 Y HN 0.094 nan 8.280 nan 0.000 0.517 64 L N 10.078 131.111 121.223 -0.317 0.000 2.611 64 L HA 0.556 4.896 4.340 0.000 0.000 0.263 64 L C -3.104 173.616 176.870 -0.249 0.000 0.969 64 L CA -1.838 52.925 54.840 -0.129 0.000 0.894 64 L CB 2.049 44.167 42.059 0.099 0.000 1.229 64 L HN 0.409 nan 8.230 nan 0.000 0.416 65 P HA 0.417 nan 4.420 nan 0.000 0.288 65 P C -1.598 175.656 177.300 -0.077 0.000 1.363 65 P CA 0.106 62.836 63.100 -0.616 0.000 0.837 65 P CB 0.299 31.734 31.700 -0.440 0.000 0.981 66 F N 3.587 123.345 119.950 -0.320 0.000 2.608 66 F HA 0.399 4.926 4.527 0.000 0.000 0.309 66 F C -0.036 175.552 175.800 -0.353 0.000 1.103 66 F CA -1.125 56.717 58.000 -0.264 0.000 0.954 66 F CB 1.413 40.367 39.000 -0.076 0.000 1.267 66 F HN 0.155 nan 8.300 nan 0.000 0.444 67 M N 5.414 124.289 119.600 -1.210 0.000 2.303 67 M HA -0.214 4.266 4.480 0.000 0.000 0.189 67 M C 0.686 176.640 176.300 -0.576 0.000 0.688 67 M CA 1.131 55.822 55.300 -1.015 0.000 0.479 67 M CB -1.515 30.408 32.600 -1.129 0.000 1.094 67 M HN 1.499 nan 8.290 nan 0.000 0.907 68 A N -2.386 120.158 122.820 -0.461 0.000 3.153 68 A HA -0.206 4.114 4.320 0.000 0.000 0.265 68 A C 0.518 177.990 177.584 -0.185 0.000 1.212 68 A CA 2.171 54.041 52.037 -0.278 0.000 1.018 68 A CB -1.330 17.528 19.000 -0.236 0.000 1.130 68 A HN 0.889 nan 8.150 nan 0.000 0.873 69 T N -2.844 111.570 114.554 -0.233 0.000 2.626 69 T HA 0.723 5.073 4.350 0.000 0.000 0.299 69 T C -1.616 172.968 174.700 -0.193 0.000 1.181 69 T CA 0.002 62.079 62.100 -0.039 0.000 1.053 69 T CB 0.672 69.569 68.868 0.048 0.000 1.566 69 T HN 0.791 nan 8.240 nan 0.000 0.486 70 F N 1.188 121.244 119.950 0.177 0.000 2.551 70 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 70 F C 0.655 176.561 175.800 0.177 0.000 1.089 70 F CA -1.012 57.081 58.000 0.154 0.000 0.915 70 F CB 1.572 40.619 39.000 0.079 0.000 1.186 70 F HN 0.728 nan 8.300 nan 0.000 0.456 71 A N 2.931 125.824 122.820 0.123 0.000 2.483 71 A HA 0.246 4.566 4.320 0.000 0.000 0.238 71 A C 1.304 178.836 177.584 -0.085 0.000 1.070 71 A CA -0.318 51.548 52.037 -0.285 0.000 0.770 71 A CB 0.414 19.230 19.000 -0.307 0.000 1.008 71 A HN 0.772 nan 8.150 nan 0.000 0.497 72 K N 0.861 121.160 120.400 -0.168 0.000 2.155 72 K HA -0.035 4.285 4.320 0.000 0.000 0.203 72 K C 0.108 176.696 176.600 -0.021 0.000 1.052 72 K CA 0.772 57.033 56.287 -0.043 0.000 0.948 72 K CB -0.199 32.276 32.500 -0.041 0.000 0.728 72 K HN 0.736 nan 8.250 nan 0.000 0.448 73 D N 1.235 121.609 120.400 -0.043 0.000 2.344 73 D HA 0.056 4.696 4.640 0.000 0.000 0.244 73 D C 0.431 176.726 176.300 -0.008 0.000 1.134 73 D CA 0.328 54.323 54.000 -0.009 0.000 0.930 73 D CB 1.220 42.035 40.800 0.025 0.000 1.175 73 D HN 0.157 nan 8.370 nan 0.000 0.437 74 T N -1.901 112.646 114.554 -0.011 0.000 2.940 74 T HA 0.285 4.635 4.350 0.000 0.000 0.288 74 T C 0.995 175.662 174.700 -0.056 0.000 1.045 74 T CA -0.555 61.552 62.100 0.012 0.000 1.018 74 T CB 0.890 69.787 68.868 0.048 0.000 1.151 74 T HN 0.247 nan 8.240 nan 0.000 0.529 75 H N -0.688 118.377 119.070 -0.007 0.000 2.489 75 H HA 0.058 4.614 4.556 0.000 0.000 0.293 75 H C 2.081 177.391 175.328 -0.030 0.000 1.066 75 H CA 1.724 57.755 56.048 -0.027 0.000 1.305 75 H CB 0.164 29.892 29.762 -0.057 0.000 1.386 75 H HN 0.834 nan 8.280 nan 0.000 0.551 76 E N 0.008 120.246 120.200 0.063 0.000 2.021 76 E HA -0.137 4.213 4.350 0.000 0.000 0.189 76 E C 2.151 178.831 176.600 0.134 0.000 0.980 76 E CA 1.579 58.004 56.400 0.042 0.000 0.803 76 E CB 0.155 29.872 29.700 0.028 0.000 0.766 76 E HN 0.557 nan 8.360 nan 0.000 0.449 77 T N -2.100 112.492 114.554 0.064 0.000 2.867 77 T HA -0.006 4.345 4.350 0.000 0.000 0.268 77 T C 1.927 176.613 174.700 -0.023 0.000 1.057 77 T CA 0.994 63.111 62.100 0.029 0.000 1.136 77 T CB -0.513 68.366 68.868 0.018 0.000 0.874 77 T HN 0.223 nan 8.240 nan 0.000 0.466 78 G N 1.805 110.567 108.800 -0.064 0.000 2.404 78 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 78 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 78 G C 2.005 176.782 174.900 -0.205 0.000 1.174 78 G CA 1.230 46.225 45.100 -0.174 0.000 0.780 78 G HN 0.703 nan 8.290 nan 0.000 0.537 79 S N 0.437 116.090 115.700 -0.078 0.000 2.402 79 S HA -0.059 4.411 4.470 0.000 0.000 0.229 79 S C 2.071 176.755 174.600 0.141 0.000 1.021 79 S CA 1.670 59.938 58.200 0.113 0.000 0.974 79 S CB -0.199 63.222 63.200 0.368 0.000 0.800 79 S HN 0.469 nan 8.310 nan 0.000 0.484 80 K N 1.760 122.197 120.400 0.061 0.000 2.025 80 K HA 0.041 4.361 4.320 0.000 0.000 0.207 80 K C 2.360 178.754 176.600 -0.343 0.000 1.049 80 K CA 1.112 57.181 56.287 -0.363 0.000 0.933 80 K CB -0.664 31.446 32.500 -0.650 0.000 0.714 80 K HN 0.406 nan 8.250 nan 0.000 0.438 81 A N 1.136 123.828 122.820 -0.213 0.000 1.902 81 A HA -0.115 4.205 4.320 0.000 0.000 0.217 81 A C 2.329 179.828 177.584 -0.141 0.000 1.181 81 A CA 1.899 53.834 52.037 -0.170 0.000 0.623 81 A CB -0.833 18.100 19.000 -0.111 0.000 0.818 81 A HN 0.509 nan 8.150 nan 0.000 0.443 82 A N -0.163 122.586 122.820 -0.118 0.000 1.865 82 A HA -0.089 4.231 4.320 0.000 0.000 0.217 82 A C 2.192 179.799 177.584 0.038 0.000 1.191 82 A CA 1.586 53.596 52.037 -0.046 0.000 0.623 82 A CB -0.697 18.299 19.000 -0.005 0.000 0.826 82 A HN 0.474 nan 8.150 nan 0.000 0.444 83 L N -1.014 120.254 121.223 0.075 0.000 2.042 83 L HA -0.234 4.106 4.340 0.000 0.000 0.210 83 L C 2.800 179.719 176.870 0.081 0.000 1.076 83 L CA 1.260 56.182 54.840 0.138 0.000 0.749 83 L CB -0.486 41.727 42.059 0.256 0.000 0.893 83 L HN 0.344 nan 8.230 nan 0.000 0.432 84 M N -0.595 118.986 119.600 -0.032 0.000 2.202 84 M HA -0.124 4.356 4.480 0.000 0.000 0.262 84 M C 2.134 178.422 176.300 -0.019 0.000 1.063 84 M CA 1.723 56.968 55.300 -0.092 0.000 1.097 84 M CB -1.609 30.777 32.600 -0.356 0.000 1.382 84 M HN 0.320 nan 8.290 nan 0.000 0.413 85 G N -1.548 107.257 108.800 0.009 0.000 2.985 85 G HA2 0.296 4.256 3.960 0.000 0.000 0.209 85 G HA3 0.296 4.256 3.960 0.000 0.000 0.209 85 G C 1.156 176.136 174.900 0.133 0.000 1.165 85 G CA 0.650 45.782 45.100 0.054 0.000 0.776 85 G HN 0.643 nan 8.290 nan 0.000 0.541 86 G N -1.052 107.855 108.800 0.178 0.000 2.179 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 86 G C 0.304 175.413 174.900 0.349 0.000 0.990 86 G CA 0.229 45.516 45.100 0.312 0.000 0.646 86 G HN 0.537 nan 8.290 nan 0.000 0.517 87 T N 1.798 116.491 114.554 0.233 0.000 2.728 87 T HA 0.486 4.836 4.350 0.000 0.000 0.296 87 T C 1.504 176.328 174.700 0.207 0.000 0.940 87 T CA 0.634 62.871 62.100 0.229 0.000 1.013 87 T CB 1.307 70.272 68.868 0.162 0.000 0.912 87 T HN 0.606 nan 8.240 nan 0.000 0.484 88 T N -0.265 114.399 114.554 0.183 0.000 3.022 88 T HA 0.205 4.555 4.350 0.000 0.000 0.250 88 T C 0.632 175.412 174.700 0.133 0.000 1.060 88 T CA -0.113 62.082 62.100 0.158 0.000 1.013 88 T CB 0.306 69.238 68.868 0.106 0.000 0.982 88 T HN 0.478 nan 8.240 nan 0.000 0.508 89 T N 2.045 116.674 114.554 0.124 0.000 2.952 89 T HA 0.583 4.933 4.350 0.000 0.000 0.305 89 T C -1.820 172.941 174.700 0.102 0.000 1.064 89 T CA -0.854 61.266 62.100 0.033 0.000 1.008 89 T CB 1.597 70.445 68.868 -0.033 0.000 1.078 89 T HN 0.441 nan 8.240 nan 0.000 0.459 90 Y N 0.654 120.973 120.300 0.031 0.000 2.512 90 Y HA 0.864 5.414 4.550 0.000 0.000 0.348 90 Y C -1.318 174.544 175.900 -0.064 0.000 0.990 90 Y CA -1.670 56.433 58.100 0.005 0.000 1.033 90 Y CB 1.106 39.577 38.460 0.019 0.000 1.259 90 Y HN 0.495 nan 8.280 nan 0.000 0.461 91 I N 2.916 123.500 120.570 0.024 0.000 2.355 91 I HA 0.306 4.476 4.170 0.000 0.000 0.288 91 I C -0.480 175.608 176.117 -0.048 0.000 0.999 91 I CA -0.678 60.485 61.300 -0.228 0.000 1.163 91 I CB 1.716 39.380 38.000 -0.558 0.000 1.316 91 I HN 0.769 nan 8.210 nan 0.000 0.454 92 E N 6.863 127.081 120.200 0.030 0.000 2.231 92 E HA 0.357 4.707 4.350 0.000 0.000 0.277 92 E C -0.755 175.953 176.600 0.180 0.000 0.999 92 E CA -0.880 55.650 56.400 0.216 0.000 0.827 92 E CB 1.130 31.127 29.700 0.495 0.000 1.101 92 E HN 0.408 nan 8.360 nan 0.000 0.393 93 M N 3.642 123.274 119.600 0.053 0.000 2.156 93 M HA 0.106 4.586 4.480 0.000 0.000 0.345 93 M C -0.419 175.793 176.300 -0.146 0.000 1.398 93 M CA -0.365 54.923 55.300 -0.020 0.000 1.148 93 M CB 0.037 32.580 32.600 -0.095 0.000 1.663 93 M HN 0.544 nan 8.290 nan 0.000 0.464 94 C N 5.701 124.793 119.300 -0.345 0.000 2.416 94 C HA 0.312 4.772 4.460 0.000 0.000 0.355 94 C C 0.470 174.919 174.990 -0.902 0.000 1.211 94 C CA -0.332 58.021 59.018 -1.108 0.000 1.699 94 C CB -1.242 26.063 27.740 -0.726 0.000 2.310 94 C HN 0.889 nan 8.230 nan 0.000 0.539 95 C N 9.279 127.879 119.300 -1.167 0.000 2.842 95 C HA 0.327 4.787 4.460 0.000 0.000 0.311 95 C C -1.915 173.084 174.990 0.015 0.000 1.312 95 C CA -1.033 57.741 59.018 -0.406 0.000 1.651 95 C CB -1.165 26.476 27.740 -0.165 0.000 1.826 95 C HN 0.783 nan 8.230 nan 0.000 0.491 96 P HA 0.186 nan 4.420 nan 0.000 0.275 96 P C 0.242 177.642 177.300 0.166 0.000 1.227 96 P CA 0.675 63.902 63.100 0.212 0.000 0.781 96 P CB 1.166 32.959 31.700 0.155 0.000 0.906 97 S N 2.481 118.148 115.700 -0.056 0.000 2.640 97 S HA 0.181 4.651 4.470 0.000 0.000 0.262 97 S C 1.484 175.921 174.600 -0.272 0.000 1.232 97 S CA -0.503 57.402 58.200 -0.491 0.000 0.988 97 S CB 0.601 62.961 63.200 -1.401 0.000 1.034 97 S HN 0.505 nan 8.310 nan 0.000 0.569 98 R N 0.570 120.872 120.500 -0.330 0.000 2.120 98 R HA -0.067 4.273 4.340 0.000 0.000 0.234 98 R C 0.978 177.210 176.300 -0.113 0.000 1.123 98 R CA 1.600 57.612 56.100 -0.146 0.000 0.975 98 R CB -0.504 29.731 30.300 -0.109 0.000 0.866 98 R HN 0.702 nan 8.270 nan 0.000 0.446 99 N N 0.707 119.316 118.700 -0.152 0.000 2.398 99 N HA -0.023 4.717 4.740 0.000 0.000 0.188 99 N C -0.647 174.834 175.510 -0.048 0.000 1.122 99 N CA 0.474 53.476 53.050 -0.080 0.000 0.866 99 N CB 0.256 38.701 38.487 -0.070 0.000 0.970 99 N HN 0.237 nan 8.380 nan 0.000 0.462 100 D N 0.640 121.010 120.400 -0.049 0.000 2.277 100 D HA 0.096 4.736 4.640 0.000 0.000 0.250 100 D C -0.469 175.837 176.300 0.011 0.000 1.032 100 D CA -0.338 53.666 54.000 0.006 0.000 0.947 100 D CB 1.402 42.233 40.800 0.052 0.000 1.159 100 D HN -0.013 nan 8.370 nan 0.000 0.460 101 D N -0.430 119.988 120.400 0.030 0.000 2.317 101 D HA 0.331 4.971 4.640 0.000 0.000 0.252 101 D C 0.828 177.150 176.300 0.037 0.000 1.174 101 D CA -0.475 53.537 54.000 0.020 0.000 0.866 101 D CB 1.224 42.040 40.800 0.026 0.000 1.127 101 D HN 0.303 nan 8.370 nan 0.000 0.467 102 A N 3.855 126.679 122.820 0.006 0.000 1.883 102 A HA -0.185 4.135 4.320 0.000 0.000 0.217 102 A C 1.899 179.517 177.584 0.056 0.000 1.186 102 A CA 1.090 53.130 52.037 0.005 0.000 0.624 102 A CB -0.757 18.205 19.000 -0.064 0.000 0.822 102 A HN 0.662 nan 8.150 nan 0.000 0.444 103 L N 0.006 121.259 121.223 0.050 0.000 2.046 103 L HA -0.153 4.187 4.340 0.000 0.000 0.208 103 L C 2.196 179.145 176.870 0.133 0.000 1.077 103 L CA 2.377 57.279 54.840 0.103 0.000 0.747 103 L CB -0.732 41.367 42.059 0.066 0.000 0.896 103 L HN 0.543 nan 8.230 nan 0.000 0.432 104 E N -0.963 119.295 120.200 0.096 0.000 2.077 104 E HA -0.160 4.190 4.350 0.000 0.000 0.193 104 E C 2.066 178.750 176.600 0.140 0.000 0.989 104 E CA 0.923 57.377 56.400 0.091 0.000 0.800 104 E CB -0.463 29.281 29.700 0.073 0.000 0.746 104 E HN 0.667 nan 8.360 nan 0.000 0.452 105 G N 0.609 109.525 108.800 0.192 0.000 2.446 105 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 105 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 105 G C 1.389 176.513 174.900 0.373 0.000 1.168 105 G CA 1.006 46.308 45.100 0.337 0.000 0.771 105 G HN 0.280 nan 8.290 nan 0.000 0.551 106 Y N 1.540 121.889 120.300 0.081 0.000 2.128 106 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 106 Y C 2.983 178.891 175.900 0.013 0.000 1.154 106 Y CA 2.250 60.337 58.100 -0.021 0.000 1.149 106 Y CB -0.545 37.883 38.460 -0.054 0.000 0.976 106 Y HN 0.352 nan 8.280 nan 0.000 0.505 107 Q N -0.698 119.026 119.800 -0.126 0.000 2.170 107 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 107 Q C 2.183 178.096 176.000 -0.144 0.000 0.976 107 Q CA 1.421 57.093 55.803 -0.219 0.000 0.858 107 Q CB -0.325 28.370 28.738 -0.072 0.000 0.907 107 Q HN 0.497 nan 8.270 nan 0.000 0.433 108 L N -0.146 121.060 121.223 -0.028 0.000 2.005 108 L HA -0.131 4.209 4.340 0.000 0.000 0.207 108 L C 1.909 178.688 176.870 -0.151 0.000 1.072 108 L CA 1.730 56.521 54.840 -0.082 0.000 0.744 108 L CB -0.608 41.436 42.059 -0.026 0.000 0.895 108 L HN 0.343 nan 8.230 nan 0.000 0.433 109 W N 0.539 121.721 121.300 -0.196 0.000 2.338 109 W HA -0.248 4.412 4.660 -0.000 0.000 0.304 109 W C 2.696 179.046 176.519 -0.281 0.000 1.212 109 W CA 1.954 59.183 57.345 -0.194 0.000 1.264 109 W CB -0.285 28.996 29.460 -0.298 0.000 1.142 109 W HN 0.308 nan 8.180 nan 0.000 0.512 110 K N 0.686 120.959 120.400 -0.212 0.000 2.063 110 K HA -0.199 4.121 4.320 0.000 0.000 0.208 110 K C 2.237 178.793 176.600 -0.073 0.000 1.048 110 K CA 2.238 58.434 56.287 -0.151 0.000 0.928 110 K CB -0.288 31.925 32.500 -0.478 0.000 0.713 110 K HN 0.048 nan 8.250 nan 0.000 0.442 111 S N 0.094 115.708 115.700 -0.143 0.000 2.436 111 S HA -0.032 4.438 4.470 0.000 0.000 0.228 111 S C 1.668 176.159 174.600 -0.182 0.000 1.014 111 S CA 0.593 58.714 58.200 -0.132 0.000 0.950 111 S CB -0.024 63.099 63.200 -0.128 0.000 0.784 111 S HN 0.261 nan 8.310 nan 0.000 0.504 112 K N 1.172 121.412 120.400 -0.267 0.000 2.211 112 K HA 0.161 4.481 4.320 0.000 0.000 0.203 112 K C 2.257 178.551 176.600 -0.508 0.000 1.050 112 K CA 1.012 57.087 56.287 -0.353 0.000 0.945 112 K CB -0.291 31.954 32.500 -0.424 0.000 0.732 112 K HN 0.540 nan 8.250 nan 0.000 0.451 113 A N 1.207 123.683 122.820 -0.573 0.000 1.984 113 A HA -0.015 4.305 4.320 0.000 0.000 0.214 113 A C 0.424 177.861 177.584 -0.245 0.000 1.173 113 A CA 0.172 51.806 52.037 -0.670 0.000 0.673 113 A CB -0.002 18.599 19.000 -0.666 0.000 0.830 113 A HN 0.199 nan 8.150 nan 0.000 0.453 114 E N -0.342 119.812 120.200 -0.076 0.000 2.558 114 E HA 0.275 4.625 4.350 0.000 0.000 0.255 114 E C 1.113 177.700 176.600 -0.023 0.000 0.968 114 E CA 0.551 56.958 56.400 0.011 0.000 0.939 114 E CB 0.014 29.717 29.700 0.005 0.000 0.921 114 E HN 0.644 nan 8.360 nan 0.000 0.477 115 G N 4.039 112.846 108.800 0.013 0.000 2.175 115 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 115 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 115 G C 0.599 175.474 174.900 -0.041 0.000 0.979 115 G CA 0.446 45.546 45.100 0.000 0.000 0.663 115 G HN 0.637 nan 8.290 nan 0.000 0.533 116 N N -0.528 118.129 118.700 -0.071 0.000 2.171 116 N HA 0.157 4.897 4.740 0.000 0.000 0.212 116 N C 0.266 175.691 175.510 -0.142 0.000 1.184 116 N CA 0.597 53.581 53.050 -0.110 0.000 0.888 116 N CB 0.983 39.420 38.487 -0.083 0.000 1.038 116 N HN 0.340 nan 8.380 nan 0.000 0.517 117 S N -0.234 115.419 115.700 -0.078 0.000 2.475 117 S HA 0.316 4.786 4.470 0.000 0.000 0.298 117 S C 0.496 175.132 174.600 0.061 0.000 1.119 117 S CA -0.468 57.741 58.200 0.016 0.000 1.085 117 S CB 0.678 63.928 63.200 0.082 0.000 1.028 117 S HN 0.061 nan 8.310 nan 0.000 0.489 118 Y N 2.371 122.843 120.300 0.286 0.000 2.457 118 Y HA 0.127 4.677 4.550 0.000 0.000 0.292 118 Y C 1.326 177.433 175.900 0.345 0.000 1.125 118 Y CA -0.085 58.224 58.100 0.347 0.000 1.254 118 Y CB -0.320 38.399 38.460 0.432 0.000 1.012 118 Y HN 0.783 nan 8.280 nan 0.000 0.555 119 C N -2.198 117.363 119.300 0.435 0.000 3.044 119 C HA 0.577 5.037 4.460 0.000 0.000 0.315 119 C C -0.392 174.713 174.990 0.190 0.000 1.320 119 C CA -1.553 57.646 59.018 0.302 0.000 1.582 119 C CB 1.383 29.311 27.740 0.313 0.000 2.039 119 C HN 0.052 nan 8.230 nan 0.000 0.466 120 D N 0.786 121.195 120.400 0.015 0.000 2.368 120 D HA 0.541 5.181 4.640 0.000 0.000 0.240 120 D C -0.352 175.788 176.300 -0.267 0.000 1.169 120 D CA 0.809 54.713 54.000 -0.160 0.000 0.906 120 D CB 0.381 41.035 40.800 -0.243 0.000 1.187 120 D HN 0.848 nan 8.370 nan 0.000 0.435 121 Y N -2.703 117.293 120.300 -0.506 0.000 2.788 121 Y HA 0.667 5.217 4.550 0.000 0.000 0.335 121 Y C -0.599 174.941 175.900 -0.600 0.000 1.287 121 Y CA -1.009 56.619 58.100 -0.786 0.000 1.068 121 Y CB 1.202 38.951 38.460 -1.185 0.000 1.340 121 Y HN 0.369 nan 8.280 nan 0.000 0.449 122 T N -0.260 113.935 114.554 -0.598 0.000 2.693 122 T HA 0.689 5.039 4.350 0.000 0.000 0.304 122 T C -2.308 171.981 174.700 -0.684 0.000 1.471 122 T CA -0.763 60.986 62.100 -0.584 0.000 0.993 122 T CB 0.794 69.441 68.868 -0.367 0.000 1.554 122 T HN 0.567 nan 8.240 nan 0.000 0.496 123 F N 0.784 120.683 119.950 -0.085 0.000 2.611 123 F HA 0.638 5.165 4.527 0.000 0.000 0.324 123 F C 0.106 175.738 175.800 -0.280 0.000 1.061 123 F CA -0.942 56.983 58.000 -0.125 0.000 0.954 123 F CB 1.499 40.548 39.000 0.082 0.000 1.301 123 F HN 0.424 nan 8.300 nan 0.000 0.482 124 H N 1.706 120.818 119.070 0.071 0.000 2.481 124 H HA 0.367 4.923 4.556 0.000 0.000 0.333 124 H C -0.933 174.371 175.328 -0.040 0.000 1.066 124 H CA -0.774 55.224 56.048 -0.083 0.000 1.209 124 H CB 2.003 31.621 29.762 -0.239 0.000 1.445 124 H HN 0.437 nan 8.280 nan 0.000 0.488 125 M N 3.026 122.701 119.600 0.124 0.000 2.077 125 M HA 0.382 4.862 4.480 0.000 0.000 0.348 125 M C -0.263 176.010 176.300 -0.046 0.000 1.252 125 M CA -0.469 54.833 55.300 0.003 0.000 1.096 125 M CB 0.088 32.686 32.600 -0.003 0.000 1.568 125 M HN 0.609 nan 8.290 nan 0.000 0.456 126 A N 4.804 127.556 122.820 -0.115 0.000 2.440 126 A HA 0.556 4.876 4.320 0.000 0.000 0.251 126 A C -0.633 176.889 177.584 -0.103 0.000 1.089 126 A CA -0.580 51.406 52.037 -0.085 0.000 0.779 126 A CB 0.203 19.176 19.000 -0.045 0.000 1.022 126 A HN 0.700 nan 8.150 nan 0.000 0.492 127 V N 3.490 123.358 119.914 -0.077 0.000 2.266 127 V HA 0.182 4.302 4.120 0.000 0.000 0.271 127 V C 0.754 176.880 176.094 0.054 0.000 1.032 127 V CA 0.290 62.537 62.300 -0.088 0.000 0.806 127 V CB 0.719 32.437 31.823 -0.175 0.000 1.052 127 V HN 1.024 nan 8.190 nan 0.000 0.449 128 S N 2.921 118.667 115.700 0.075 0.000 2.614 128 S HA 0.325 4.795 4.470 0.000 0.000 0.230 128 S C 0.203 174.859 174.600 0.093 0.000 0.952 128 S CA -0.513 57.771 58.200 0.141 0.000 0.949 128 S CB -0.337 62.979 63.200 0.193 0.000 0.786 128 S HN 0.889 nan 8.310 nan 0.000 0.478 129 K N -0.802 119.646 120.400 0.081 0.000 2.703 129 K HA 0.498 4.818 4.320 0.000 0.000 0.285 129 K C -2.236 174.442 176.600 0.130 0.000 1.014 129 K CA -0.892 55.450 56.287 0.091 0.000 0.858 129 K CB 0.277 32.797 32.500 0.035 0.000 1.467 129 K HN 0.019 nan 8.250 nan 0.000 0.383 130 F N 1.812 121.765 119.950 0.005 0.000 2.573 130 F HA 0.489 5.016 4.527 0.000 0.000 0.316 130 F C -1.871 173.939 175.800 0.016 0.000 1.148 130 F CA 0.126 58.128 58.000 0.003 0.000 0.940 130 F CB 1.757 40.768 39.000 0.018 0.000 1.214 130 F HN 0.869 nan 8.300 nan 0.000 0.448 131 D N 1.947 122.173 120.400 -0.290 0.000 2.692 131 D HA 0.260 4.900 4.640 0.000 0.000 0.290 131 D C 0.161 176.303 176.300 -0.264 0.000 1.281 131 D CA -0.670 53.270 54.000 -0.100 0.000 0.804 131 D CB 0.743 41.520 40.800 -0.038 0.000 1.331 131 D HN 0.242 nan 8.370 nan 0.000 0.432 132 E N 0.383 120.532 120.200 -0.084 0.000 2.086 132 E HA -0.247 4.103 4.350 0.000 0.000 0.200 132 E C 1.611 178.139 176.600 -0.120 0.000 1.012 132 E CA 1.816 58.174 56.400 -0.070 0.000 0.812 132 E CB -0.243 29.453 29.700 -0.006 0.000 0.743 132 E HN 0.552 nan 8.360 nan 0.000 0.453 133 K N 0.082 120.417 120.400 -0.107 0.000 2.032 133 K HA -0.164 4.156 4.320 0.000 0.000 0.209 133 K C 2.088 178.598 176.600 -0.150 0.000 1.048 133 K CA 1.945 58.173 56.287 -0.097 0.000 0.927 133 K CB -0.269 32.188 32.500 -0.071 0.000 0.712 133 K HN 0.153 nan 8.250 nan 0.000 0.441 134 T N 0.862 115.272 114.554 -0.240 0.000 2.746 134 T HA -0.161 4.189 4.350 0.000 0.000 0.267 134 T C 1.623 176.098 174.700 -0.374 0.000 1.039 134 T CA 1.510 63.423 62.100 -0.312 0.000 1.142 134 T CB -0.175 68.453 68.868 -0.401 0.000 0.866 134 T HN 0.428 nan 8.240 nan 0.000 0.444 135 E N 0.539 120.437 120.200 -0.503 0.000 2.058 135 E HA -0.154 4.196 4.350 0.000 0.000 0.194 135 E C 2.453 178.983 176.600 -0.118 0.000 0.997 135 E CA 1.310 57.513 56.400 -0.327 0.000 0.801 135 E CB -0.472 29.115 29.700 -0.189 0.000 0.746 135 E HN 0.520 nan 8.360 nan 0.000 0.450 136 G N 0.376 109.118 108.800 -0.097 0.000 2.422 136 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 136 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 136 G C 1.434 176.312 174.900 -0.035 0.000 1.146 136 G CA 0.851 45.927 45.100 -0.040 0.000 0.769 136 G HN 0.326 nan 8.290 nan 0.000 0.547 137 Q N -0.269 119.491 119.800 -0.066 0.000 2.123 137 Q HA 0.131 4.471 4.340 0.000 0.000 0.199 137 Q C 2.628 178.593 176.000 -0.057 0.000 0.966 137 Q CA 0.525 56.298 55.803 -0.050 0.000 0.845 137 Q CB -0.200 28.501 28.738 -0.061 0.000 0.907 137 Q HN 0.424 nan 8.270 nan 0.000 0.439 138 L N 0.308 121.480 121.223 -0.085 0.000 2.083 138 L HA -0.171 4.169 4.340 0.000 0.000 0.209 138 L C 2.468 179.375 176.870 0.062 0.000 1.083 138 L CA 1.146 55.955 54.840 -0.052 0.000 0.752 138 L CB -0.305 41.688 42.059 -0.110 0.000 0.899 138 L HN 0.173 nan 8.230 nan 0.000 0.433 139 R N -0.245 120.289 120.500 0.058 0.000 2.096 139 R HA -0.198 4.142 4.340 0.000 0.000 0.235 139 R C 2.184 178.512 176.300 0.047 0.000 1.127 139 R CA 1.365 57.510 56.100 0.075 0.000 0.968 139 R CB -0.179 30.159 30.300 0.064 0.000 0.861 139 R HN 0.405 nan 8.270 nan 0.000 0.440 140 E N 0.815 121.029 120.200 0.024 0.000 2.072 140 E HA -0.135 4.215 4.350 0.000 0.000 0.190 140 E C 1.909 178.511 176.600 0.004 0.000 0.982 140 E CA 0.843 57.257 56.400 0.024 0.000 0.803 140 E CB 0.076 29.793 29.700 0.028 0.000 0.755 140 E HN 0.266 nan 8.360 nan 0.000 0.453 141 I N 0.411 120.946 120.570 -0.058 0.000 2.226 141 I HA -0.244 3.926 4.170 0.000 0.000 0.245 141 I C 2.316 178.350 176.117 -0.139 0.000 1.100 141 I CA 0.589 61.751 61.300 -0.230 0.000 1.374 141 I CB -0.123 37.630 38.000 -0.411 0.000 1.057 141 I HN 0.056 nan 8.210 nan 0.000 0.413 142 V N 1.139 121.044 119.914 -0.015 0.000 2.295 142 V HA -0.283 3.837 4.120 0.000 0.000 0.246 142 V C 2.705 178.805 176.094 0.009 0.000 1.049 142 V CA 1.980 64.287 62.300 0.012 0.000 1.024 142 V CB -0.973 30.880 31.823 0.049 0.000 0.648 142 V HN 0.505 nan 8.190 nan 0.000 0.447 143 A N -0.272 122.562 122.820 0.024 0.000 2.070 143 A HA -0.260 4.060 4.320 0.000 0.000 0.220 143 A C 1.882 179.489 177.584 0.038 0.000 1.159 143 A CA 1.906 53.963 52.037 0.033 0.000 0.656 143 A CB -0.552 18.472 19.000 0.039 0.000 0.800 143 A HN 0.582 nan 8.150 nan 0.000 0.453 144 D N -2.030 118.396 120.400 0.044 0.000 2.328 144 D HA 0.280 4.920 4.640 0.000 0.000 0.226 144 D C 1.178 177.529 176.300 0.084 0.000 1.066 144 D CA 1.122 55.175 54.000 0.088 0.000 0.861 144 D CB -0.117 40.791 40.800 0.180 0.000 0.912 144 D HN 0.488 nan 8.370 nan 0.000 0.521 145 G N 0.018 108.843 108.800 0.042 0.000 2.184 145 G HA2 -0.184 3.776 3.960 0.000 0.000 0.206 145 G HA3 -0.184 3.776 3.960 0.000 0.000 0.206 145 G C 0.066 174.980 174.900 0.024 0.000 0.995 145 G CA -0.083 45.035 45.100 0.030 0.000 0.651 145 G HN 0.229 nan 8.290 nan 0.000 0.511 146 I N 3.037 123.615 120.570 0.013 0.000 2.291 146 I HA 0.360 4.530 4.170 0.000 0.000 0.292 146 I C 1.441 177.549 176.117 -0.016 0.000 1.064 146 I CA 0.412 61.717 61.300 0.008 0.000 1.269 146 I CB 0.706 38.682 38.000 -0.040 0.000 1.418 146 I HN 0.321 nan 8.210 nan 0.000 0.485 147 S N 3.078 118.767 115.700 -0.018 0.000 2.582 147 S HA 0.217 4.687 4.470 0.000 0.000 0.234 147 S C 0.399 174.953 174.600 -0.076 0.000 0.961 147 S CA -0.473 57.689 58.200 -0.062 0.000 0.953 147 S CB -0.201 62.982 63.200 -0.029 0.000 0.800 147 S HN 0.615 nan 8.310 nan 0.000 0.471 148 S N 0.472 116.157 115.700 -0.023 0.000 2.541 148 S HA 0.812 5.282 4.470 0.000 0.000 0.280 148 S C -0.955 173.726 174.600 0.134 0.000 1.112 148 S CA -0.738 57.473 58.200 0.019 0.000 0.925 148 S CB 0.869 64.195 63.200 0.209 0.000 1.067 148 S HN 0.092 nan 8.310 nan 0.000 0.479 152 F N 3.889 123.817 119.950 -0.036 0.000 2.482 152 F HA 0.598 5.125 4.527 -0.000 0.000 0.331 152 F C 0.023 175.820 175.800 -0.005 0.000 1.115 152 F CA -0.686 57.309 58.000 -0.008 0.000 0.955 152 F CB 2.060 41.101 39.000 0.068 0.000 1.136 152 F HN 0.281 nan 8.300 nan 0.000 0.452 153 L N 4.033 125.347 121.223 0.150 0.000 2.828 153 L HA 0.438 4.778 4.340 0.000 0.000 0.233 153 L C -0.251 176.666 176.870 0.079 0.000 1.250 153 L CA -0.145 54.749 54.840 0.090 0.000 1.125 153 L CB -0.632 41.450 42.059 0.039 0.000 1.432 153 L HN 0.818 nan 8.230 nan 0.000 0.444 154 S N -1.865 113.855 115.700 0.033 0.000 2.683 154 S HA 0.380 4.850 4.470 0.000 0.000 0.264 154 S C -0.973 173.591 174.600 -0.059 0.000 1.066 154 S CA -0.812 57.302 58.200 -0.143 0.000 0.846 154 S CB 0.554 63.498 63.200 -0.427 0.000 1.114 154 S HN 0.240 nan 8.310 nan 0.000 0.476 155 Y N -0.684 119.688 120.300 0.120 0.000 3.038 155 Y HA -0.096 4.454 4.550 -0.000 0.000 0.176 155 Y C 0.444 176.412 175.900 0.113 0.000 1.628 155 Y CA 0.693 58.868 58.100 0.126 0.000 1.020 155 Y CB -1.758 36.825 38.460 0.204 0.000 1.423 155 Y HN 0.883 nan 8.280 nan 0.000 0.418 156 K N 2.128 122.637 120.400 0.182 0.000 2.524 156 K HA -0.060 4.260 4.320 0.000 0.000 0.279 156 K C 1.066 177.743 176.600 0.127 0.000 0.993 156 K CA 0.967 57.331 56.287 0.128 0.000 1.030 156 K CB 0.141 32.688 32.500 0.078 0.000 0.891 156 K HN 0.628 nan 8.250 nan 0.000 0.488 157 N N 1.568 120.332 118.700 0.107 0.000 2.929 157 N HA -0.281 4.459 4.740 0.000 0.000 0.234 157 N C 0.242 175.805 175.510 0.087 0.000 0.908 157 N CA 1.873 54.971 53.050 0.080 0.000 0.993 157 N CB -1.077 37.446 38.487 0.060 0.000 1.075 157 N HN 0.637 nan 8.380 nan 0.000 0.603 158 F N -1.143 118.756 119.950 -0.085 0.000 2.532 158 F HA 0.371 4.898 4.527 0.000 0.000 0.278 158 F C 1.587 177.199 175.800 -0.313 0.000 0.975 158 F CA 0.412 58.248 58.000 -0.274 0.000 1.292 158 F CB 0.081 38.835 39.000 -0.410 0.000 1.112 158 F HN -0.008 nan 8.300 nan 0.000 0.703 159 F N -0.278 119.716 119.950 0.073 0.000 2.699 159 F HA 0.334 4.861 4.527 -0.000 0.000 0.295 159 F C 1.467 177.301 175.800 0.056 0.000 1.052 159 F CA -0.119 57.805 58.000 -0.127 0.000 1.239 159 F CB -0.143 38.525 39.000 -0.555 0.000 1.018 159 F HN -0.113 nan 8.300 nan 0.000 0.627 160 G N 2.036 111.030 108.800 0.323 0.000 2.380 160 G HA2 0.359 4.319 3.960 0.000 0.000 0.242 160 G HA3 0.359 4.319 3.960 0.000 0.000 0.242 160 G C -0.523 174.480 174.900 0.172 0.000 1.298 160 G CA -0.088 45.160 45.100 0.246 0.000 0.878 160 G HN 0.033 nan 8.290 nan 0.000 0.542 161 V N 0.491 120.492 119.914 0.145 0.000 2.769 161 V HA 0.724 4.844 4.120 0.000 0.000 0.312 161 V C -0.109 176.021 176.094 0.060 0.000 1.058 161 V CA -1.152 61.210 62.300 0.103 0.000 0.952 161 V CB 1.885 33.768 31.823 0.101 0.000 1.019 161 V HN 0.789 nan 8.190 nan 0.000 0.445 162 D N 0.975 121.407 120.400 0.054 0.000 2.451 162 D HA 0.262 4.902 4.640 0.000 0.000 0.259 162 D C 0.499 176.800 176.300 0.002 0.000 1.201 162 D CA -0.415 53.604 54.000 0.032 0.000 1.028 162 D CB 0.450 41.280 40.800 0.050 0.000 1.095 162 D HN 0.438 nan 8.370 nan 0.000 0.539 163 D N -0.474 119.928 120.400 0.004 0.000 2.149 163 D HA -0.059 4.581 4.640 0.000 0.000 0.198 163 D C 2.137 178.531 176.300 0.157 0.000 0.990 163 D CA 1.774 55.781 54.000 0.012 0.000 0.839 163 D CB -0.666 40.245 40.800 0.186 0.000 0.948 163 D HN 0.644 nan 8.370 nan 0.000 0.460 164 G N 0.578 109.452 108.800 0.124 0.000 2.421 164 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 164 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 164 G C 1.519 176.482 174.900 0.104 0.000 1.171 164 G CA 0.517 45.691 45.100 0.123 0.000 0.775 164 G HN 0.292 nan 8.290 nan 0.000 0.543 165 E N -0.412 119.831 120.200 0.070 0.000 2.106 165 E HA -0.068 4.282 4.350 0.000 0.000 0.192 165 E C 2.330 178.918 176.600 -0.020 0.000 0.984 165 E CA 0.892 57.313 56.400 0.036 0.000 0.806 165 E CB -0.200 29.569 29.700 0.114 0.000 0.750 165 E HN 0.505 nan 8.360 nan 0.000 0.458 166 M N 0.177 119.784 119.600 0.012 0.000 2.117 166 M HA -0.224 4.256 4.480 0.000 0.000 0.262 166 M C 2.249 178.592 176.300 0.072 0.000 1.065 166 M CA 1.517 56.811 55.300 -0.009 0.000 1.114 166 M CB -0.178 32.315 32.600 -0.179 0.000 1.361 166 M HN 0.138 nan 8.290 nan 0.000 0.408 167 Y N 1.059 121.419 120.300 0.100 0.000 2.128 167 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 167 Y C 2.240 178.118 175.900 -0.037 0.000 1.154 167 Y CA 2.375 60.583 58.100 0.180 0.000 1.149 167 Y CB -0.443 38.146 38.460 0.214 0.000 0.976 167 Y HN 0.390 nan 8.280 nan 0.000 0.505 168 Q N -0.894 118.837 119.800 -0.115 0.000 2.124 168 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 168 Q C 2.141 177.771 176.000 -0.617 0.000 0.977 168 Q CA 2.116 57.613 55.803 -0.510 0.000 0.850 168 Q CB -0.239 27.889 28.738 -1.016 0.000 0.901 168 Q HN 0.453 nan 8.270 nan 0.000 0.429 169 T N 1.074 115.355 114.554 -0.455 0.000 2.746 169 T HA -0.126 4.224 4.350 0.000 0.000 0.267 169 T C 1.657 176.397 174.700 0.066 0.000 1.039 169 T CA 0.870 62.932 62.100 -0.063 0.000 1.142 169 T CB -0.100 68.808 68.868 0.067 0.000 0.866 169 T HN 0.049 nan 8.240 nan 0.000 0.444 170 L N 0.775 121.980 121.223 -0.031 0.000 2.093 170 L HA 0.059 4.399 4.340 0.000 0.000 0.208 170 L C 2.592 179.394 176.870 -0.114 0.000 1.085 170 L CA 1.457 56.277 54.840 -0.033 0.000 0.755 170 L CB -0.634 41.395 42.059 -0.050 0.000 0.904 170 L HN 0.025 nan 8.230 nan 0.000 0.435 171 R N -0.768 119.580 120.500 -0.253 0.000 2.081 171 R HA -0.096 4.244 4.340 0.000 0.000 0.235 171 R C 2.152 178.430 176.300 -0.037 0.000 1.131 171 R CA 1.044 57.022 56.100 -0.204 0.000 0.960 171 R CB -1.176 28.956 30.300 -0.279 0.000 0.856 171 R HN 0.253 nan 8.270 nan 0.000 0.436 172 L N 0.832 122.076 121.223 0.035 0.000 2.046 172 L HA -0.046 4.294 4.340 0.000 0.000 0.208 172 L C 2.169 179.130 176.870 0.151 0.000 1.077 172 L CA 2.035 56.974 54.840 0.165 0.000 0.747 172 L CB -0.803 41.455 42.059 0.331 0.000 0.896 172 L HN 0.154 nan 8.230 nan 0.000 0.432 173 A N -0.716 122.192 122.820 0.147 0.000 1.908 173 A HA -0.240 4.080 4.320 0.000 0.000 0.218 173 A C 2.440 179.967 177.584 -0.094 0.000 1.181 173 A CA 1.900 53.917 52.037 -0.032 0.000 0.627 173 A CB -0.649 18.335 19.000 -0.025 0.000 0.818 173 A HN 0.413 nan 8.150 nan 0.000 0.445 174 K N -0.184 120.189 120.400 -0.044 0.000 2.057 174 K HA -0.180 4.140 4.320 0.000 0.000 0.207 174 K C 2.034 178.646 176.600 0.021 0.000 1.049 174 K CA 1.767 58.034 56.287 -0.035 0.000 0.931 174 K CB -0.237 32.249 32.500 -0.023 0.000 0.714 174 K HN 0.709 nan 8.250 nan 0.000 0.440 175 E N 0.387 120.620 120.200 0.056 0.000 2.077 175 E HA -0.144 4.206 4.350 0.000 0.000 0.193 175 E C 1.893 178.597 176.600 0.174 0.000 0.989 175 E CA 0.861 57.338 56.400 0.128 0.000 0.800 175 E CB 0.051 29.817 29.700 0.110 0.000 0.746 175 E HN 0.271 nan 8.360 nan 0.000 0.452 176 L N -0.623 120.633 121.223 0.054 0.000 2.558 176 L HA 0.181 4.521 4.340 0.000 0.000 0.225 176 L C 1.386 178.075 176.870 -0.302 0.000 1.128 176 L CA 0.405 55.252 54.840 0.011 0.000 0.868 176 L CB 0.146 42.197 42.059 -0.014 0.000 1.006 176 L HN 0.395 nan 8.230 nan 0.000 0.454 177 G N 0.611 109.045 108.800 -0.611 0.000 2.147 177 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 177 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 177 G C 0.130 174.702 174.900 -0.547 0.000 1.005 177 G CA 0.093 44.469 45.100 -1.206 0.000 0.713 177 G HN 0.124 nan 8.290 nan 0.000 0.515 178 V N 0.976 120.662 119.914 -0.380 0.000 2.607 178 V HA 0.576 4.696 4.120 0.000 0.000 0.289 178 V C 1.019 176.980 176.094 -0.221 0.000 1.053 178 V CA -0.501 61.586 62.300 -0.355 0.000 0.996 178 V CB 1.871 33.236 31.823 -0.764 0.000 0.995 178 V HN 0.426 nan 8.190 nan 0.000 0.476 179 I N 4.547 125.049 120.570 -0.113 0.000 2.396 179 I HA 0.437 4.607 4.170 0.000 0.000 0.292 179 I C -0.605 175.470 176.117 -0.069 0.000 0.999 179 I CA -0.303 60.914 61.300 -0.139 0.000 1.310 179 I CB 1.451 39.325 38.000 -0.210 0.000 1.404 179 I HN 0.344 nan 8.210 nan 0.000 0.496 180 V N 6.329 126.253 119.914 0.016 0.000 2.347 180 V HA 0.297 4.417 4.120 0.000 0.000 0.280 180 V C 0.382 176.572 176.094 0.159 0.000 1.021 180 V CA -0.518 61.856 62.300 0.124 0.000 0.847 180 V CB 1.270 33.232 31.823 0.231 0.000 0.990 180 V HN 0.849 nan 8.190 nan 0.000 0.444 181 T N 2.315 116.866 114.554 -0.006 0.000 2.909 181 T HA 0.840 5.190 4.350 0.000 0.000 0.286 181 T C -0.242 174.288 174.700 -0.282 0.000 1.002 181 T CA -0.304 61.751 62.100 -0.075 0.000 1.074 181 T CB 1.819 70.472 68.868 -0.359 0.000 0.984 181 T HN 1.134 nan 8.240 nan 0.000 0.495 182 A N 1.817 124.384 122.820 -0.422 0.000 2.488 182 A HA 0.563 4.883 4.320 0.000 0.000 0.298 182 A C -0.953 176.344 177.584 -0.479 0.000 1.044 182 A CA -0.952 50.698 52.037 -0.645 0.000 0.693 182 A CB 0.889 19.081 19.000 -1.346 0.000 1.272 182 A HN 1.154 nan 8.150 nan 0.000 0.402 183 H N 0.885 119.666 119.070 -0.482 0.000 2.705 183 H HA 0.473 5.029 4.556 0.000 0.000 0.291 183 H C -0.859 174.399 175.328 -0.117 0.000 1.085 183 H CA -0.364 55.569 56.048 -0.192 0.000 1.357 183 H CB 0.494 30.237 29.762 -0.030 0.000 1.419 183 H HN 0.622 nan 8.280 nan 0.000 0.462 184 C N 6.176 125.451 119.300 -0.042 0.000 2.225 184 C HA 0.372 4.832 4.460 0.000 0.000 0.323 184 C C 0.254 175.270 174.990 0.042 0.000 1.164 184 C CA -0.374 58.643 59.018 -0.001 0.000 1.565 184 C CB -0.908 26.797 27.740 -0.059 0.000 2.124 184 C HN 0.942 nan 8.230 nan 0.000 0.461 185 E N 1.052 121.322 120.200 0.117 0.000 2.429 185 E HA 0.376 4.726 4.350 0.000 0.000 0.141 185 E C -0.964 175.670 176.600 0.056 0.000 1.003 185 E CA -0.719 55.726 56.400 0.076 0.000 0.817 185 E CB 0.726 30.495 29.700 0.115 0.000 2.152 185 E HN 0.487 nan 8.360 nan 0.000 0.442 186 N N -0.085 118.640 118.700 0.040 0.000 2.571 186 N HA 0.235 4.975 4.740 0.000 0.000 0.286 186 N C -0.299 175.226 175.510 0.024 0.000 1.138 186 N CA 0.303 53.373 53.050 0.032 0.000 0.859 186 N CB 1.767 40.272 38.487 0.029 0.000 1.414 186 N HN 0.527 nan 8.380 nan 0.000 0.529 187 A N 2.891 125.726 122.820 0.025 0.000 1.917 187 A HA -0.212 4.108 4.320 0.000 0.000 0.219 187 A C 1.811 179.415 177.584 0.033 0.000 1.182 187 A CA 1.919 53.972 52.037 0.027 0.000 0.633 187 A CB -0.347 18.684 19.000 0.053 0.000 0.819 187 A HN 0.735 nan 8.150 nan 0.000 0.448 188 E N -0.018 120.202 120.200 0.034 0.000 2.028 188 E HA -0.094 4.256 4.350 0.000 0.000 0.191 188 E C 1.924 178.542 176.600 0.029 0.000 0.988 188 E CA 1.209 57.627 56.400 0.031 0.000 0.799 188 E CB -0.418 29.300 29.700 0.030 0.000 0.755 188 E HN 0.551 nan 8.360 nan 0.000 0.447 189 L N -0.335 120.905 121.223 0.029 0.000 2.042 189 L HA -0.201 4.139 4.340 0.000 0.000 0.210 189 L C 2.413 179.303 176.870 0.034 0.000 1.076 189 L CA 1.072 55.929 54.840 0.028 0.000 0.749 189 L CB -0.404 41.671 42.059 0.026 0.000 0.893 189 L HN 0.128 nan 8.230 nan 0.000 0.432 190 V N -0.111 119.823 119.914 0.034 0.000 2.295 190 V HA -0.221 3.899 4.120 0.000 0.000 0.246 190 V C 2.612 178.740 176.094 0.057 0.000 1.049 190 V CA 1.997 64.325 62.300 0.047 0.000 1.024 190 V CB -1.257 30.587 31.823 0.036 0.000 0.648 190 V HN 0.584 nan 8.190 nan 0.000 0.447 191 G N 0.051 108.877 108.800 0.043 0.000 2.446 191 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 191 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 191 G C 1.711 176.627 174.900 0.027 0.000 1.168 191 G CA 0.584 45.703 45.100 0.033 0.000 0.771 191 G HN 0.332 nan 8.290 nan 0.000 0.551 192 R N 0.190 120.707 120.500 0.028 0.000 2.073 192 R HA 0.081 4.421 4.340 0.000 0.000 0.234 192 R C 2.685 179.004 176.300 0.032 0.000 1.134 192 R CA 0.660 56.773 56.100 0.022 0.000 0.952 192 R CB -1.128 29.184 30.300 0.020 0.000 0.850 192 R HN 0.401 nan 8.270 nan 0.000 0.433 193 L N 0.995 122.247 121.223 0.048 0.000 2.131 193 L HA -0.178 4.162 4.340 0.000 0.000 0.210 193 L C 2.604 179.541 176.870 0.113 0.000 1.092 193 L CA 1.260 56.141 54.840 0.068 0.000 0.759 193 L CB -0.407 41.696 42.059 0.072 0.000 0.903 193 L HN 0.246 nan 8.230 nan 0.000 0.435 194 Q N -0.652 119.223 119.800 0.124 0.000 2.046 194 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 194 Q C 2.345 178.377 176.000 0.053 0.000 0.975 194 Q CA 1.164 57.063 55.803 0.159 0.000 0.836 194 Q CB -0.064 28.713 28.738 0.064 0.000 0.896 194 Q HN 0.451 nan 8.270 nan 0.000 0.428 195 Q N 0.861 120.665 119.800 0.006 0.000 2.084 195 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 195 Q C 1.907 177.898 176.000 -0.016 0.000 0.978 195 Q CA 1.319 57.108 55.803 -0.024 0.000 0.844 195 Q CB -0.284 28.441 28.738 -0.023 0.000 0.898 195 Q HN 0.302 nan 8.270 nan 0.000 0.426 196 K N 0.637 121.037 120.400 0.001 0.000 2.032 196 K HA -0.124 4.196 4.320 0.000 0.000 0.209 196 K C 2.222 178.799 176.600 -0.037 0.000 1.048 196 K CA 0.941 57.219 56.287 -0.015 0.000 0.927 196 K CB -0.130 32.367 32.500 -0.005 0.000 0.712 196 K HN 0.113 nan 8.250 nan 0.000 0.441 197 L N 0.935 122.155 121.223 -0.005 0.000 2.046 197 L HA -0.196 4.144 4.340 0.000 0.000 0.208 197 L C 2.502 179.333 176.870 -0.065 0.000 1.077 197 L CA 1.031 55.833 54.840 -0.064 0.000 0.747 197 L CB -0.413 41.692 42.059 0.078 0.000 0.896 197 L HN 0.248 nan 8.230 nan 0.000 0.432 198 L N -0.305 120.920 121.223 0.004 0.000 2.017 198 L HA -0.211 4.129 4.340 0.000 0.000 0.208 198 L C 2.853 179.685 176.870 -0.064 0.000 1.073 198 L CA 1.692 56.508 54.840 -0.039 0.000 0.745 198 L CB -0.637 41.365 42.059 -0.096 0.000 0.894 198 L HN 0.418 nan 8.230 nan 0.000 0.432 199 S N -1.027 114.636 115.700 -0.062 0.000 2.469 199 S HA -0.186 4.284 4.470 0.000 0.000 0.238 199 S C 1.474 176.031 174.600 -0.071 0.000 0.998 199 S CA 1.016 59.181 58.200 -0.059 0.000 0.957 199 S CB -0.306 62.865 63.200 -0.049 0.000 0.764 199 S HN 0.489 nan 8.310 nan 0.000 0.514 200 E N 0.379 120.518 120.200 -0.102 0.000 2.463 200 E HA 0.303 4.653 4.350 0.000 0.000 0.193 200 E C 1.201 177.717 176.600 -0.140 0.000 1.041 200 E CA 0.166 56.490 56.400 -0.128 0.000 0.879 200 E CB 0.006 29.597 29.700 -0.182 0.000 0.997 200 E HN 0.699 nan 8.360 nan 0.000 0.478 201 G N 2.146 110.878 108.800 -0.113 0.000 2.179 201 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 201 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 201 G C 0.166 174.999 174.900 -0.112 0.000 0.977 201 G CA 0.025 45.074 45.100 -0.086 0.000 0.641 201 G HN 0.179 nan 8.290 nan 0.000 0.533 202 K N 1.468 121.712 120.400 -0.259 0.000 2.171 202 K HA 0.393 4.713 4.320 0.000 0.000 0.274 202 K C 1.389 177.960 176.600 -0.049 0.000 1.110 202 K CA 0.529 56.522 56.287 -0.491 0.000 0.952 202 K CB 0.427 32.038 32.500 -1.482 0.000 1.309 202 K HN 0.409 nan 8.250 nan 0.000 0.414 203 T N -1.955 112.711 114.554 0.188 0.000 2.985 203 T HA 0.086 4.436 4.350 0.000 0.000 0.254 203 T C 1.102 176.086 174.700 0.473 0.000 1.021 203 T CA -0.324 61.981 62.100 0.342 0.000 0.957 203 T CB 0.403 69.360 68.868 0.149 0.000 1.047 203 T HN 0.394 nan 8.240 nan 0.000 0.511 204 G N 2.336 111.409 108.800 0.455 0.000 2.667 204 G HA2 0.397 4.357 3.960 0.000 0.000 0.250 204 G HA3 0.397 4.357 3.960 0.000 0.000 0.250 204 G C -1.610 173.440 174.900 0.249 0.000 1.212 204 G CA -1.147 44.139 45.100 0.309 0.000 0.874 204 G HN 0.058 nan 8.290 nan 0.000 0.561 205 P HA -0.070 nan 4.420 nan 0.000 0.222 205 P C 1.683 178.933 177.300 -0.082 0.000 1.147 205 P CA 1.072 64.203 63.100 0.052 0.000 0.790 205 P CB 0.230 31.949 31.700 0.031 0.000 0.780 206 E N -1.162 118.917 120.200 -0.201 0.000 2.472 206 E HA -0.164 4.186 4.350 0.000 0.000 0.200 206 E C 0.803 176.994 176.600 -0.680 0.000 1.046 206 E CA 0.835 56.983 56.400 -0.420 0.000 0.871 206 E CB -1.028 28.358 29.700 -0.522 0.000 0.806 206 E HN 0.440 nan 8.360 nan 0.000 0.533 207 W N 0.048 121.138 121.300 -0.349 0.000 3.220 207 W HA 0.161 4.821 4.660 -0.000 0.000 0.328 207 W C 1.962 177.987 176.519 -0.822 0.000 1.205 207 W CA -0.302 56.711 57.345 -0.554 0.000 1.773 207 W CB -0.010 29.089 29.460 -0.602 0.000 1.086 207 W HN 0.207 nan 8.180 nan 0.000 0.622 208 H N 1.051 119.746 119.070 -0.625 0.000 2.293 208 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 208 H C 2.208 177.470 175.328 -0.110 0.000 1.082 208 H CA 2.393 58.239 56.048 -0.336 0.000 1.308 208 H CB -0.040 29.683 29.762 -0.064 0.000 1.375 208 H HN -0.079 nan 8.280 nan 0.000 0.495 209 E N -0.115 119.985 120.200 -0.167 0.000 2.038 209 E HA -0.112 4.238 4.350 0.000 0.000 0.195 209 E C -0.538 175.987 176.600 -0.124 0.000 1.000 209 E CA 1.568 57.871 56.400 -0.162 0.000 0.803 209 E CB -1.146 28.503 29.700 -0.084 0.000 0.750 209 E HN 0.461 nan 8.360 nan 0.000 0.448 210 P HA -0.097 nan 4.420 nan 0.000 0.221 210 P C 1.442 178.763 177.300 0.035 0.000 1.145 210 P CA 1.825 64.936 63.100 0.018 0.000 0.795 210 P CB -0.183 31.604 31.700 0.145 0.000 0.775 211 S N -0.425 115.279 115.700 0.006 0.000 2.522 211 S HA -0.069 4.401 4.470 0.000 0.000 0.227 211 S C 0.980 175.595 174.600 0.026 0.000 0.986 211 S CA 0.041 58.286 58.200 0.075 0.000 0.929 211 S CB -0.625 62.708 63.200 0.221 0.000 0.769 211 S HN 0.205 nan 8.310 nan 0.000 0.529 212 R N 0.439 120.910 120.500 -0.049 0.000 2.684 212 R HA 0.384 4.724 4.340 0.000 0.000 0.252 212 R C -3.355 172.909 176.300 -0.061 0.000 1.628 212 R CA -1.456 54.614 56.100 -0.050 0.000 1.622 212 R CB 0.119 30.375 30.300 -0.074 0.000 1.418 212 R HN 0.201 nan 8.270 nan 0.000 0.697 213 P HA 0.024 nan 4.420 nan 0.000 0.271 213 P C 0.255 177.532 177.300 -0.037 0.000 1.244 213 P CA -0.044 63.036 63.100 -0.034 0.000 0.793 213 P CB 1.038 32.731 31.700 -0.013 0.000 0.984 214 E N 0.601 120.777 120.200 -0.041 0.000 2.130 214 E HA -0.227 4.123 4.350 0.000 0.000 0.196 214 E C 2.066 178.646 176.600 -0.033 0.000 0.998 214 E CA 1.795 58.167 56.400 -0.047 0.000 0.806 214 E CB -0.515 29.158 29.700 -0.046 0.000 0.738 214 E HN 0.513 nan 8.360 nan 0.000 0.459 215 A N 0.749 123.557 122.820 -0.020 0.000 1.978 215 A HA -0.164 4.156 4.320 0.000 0.000 0.220 215 A C 2.443 180.024 177.584 -0.006 0.000 1.170 215 A CA 1.213 53.244 52.037 -0.010 0.000 0.636 215 A CB -0.468 18.530 19.000 -0.003 0.000 0.810 215 A HN 0.129 nan 8.150 nan 0.000 0.448 216 V N -0.362 119.547 119.914 -0.008 0.000 2.323 216 V HA -0.217 3.903 4.120 0.000 0.000 0.244 216 V C 2.473 178.565 176.094 -0.003 0.000 1.041 216 V CA 2.101 64.401 62.300 0.000 0.000 1.025 216 V CB -0.605 31.218 31.823 0.001 0.000 0.656 216 V HN 0.753 nan 8.190 nan 0.000 0.451 217 E N 0.219 120.406 120.200 -0.021 0.000 2.110 217 E HA -0.210 4.140 4.350 0.000 0.000 0.193 217 E C 2.225 178.813 176.600 -0.020 0.000 0.988 217 E CA 1.261 57.642 56.400 -0.031 0.000 0.804 217 E CB -0.156 29.502 29.700 -0.069 0.000 0.745 217 E HN 0.567 nan 8.360 nan 0.000 0.458 218 A N 1.396 124.204 122.820 -0.019 0.000 1.902 218 A HA -0.207 4.113 4.320 0.000 0.000 0.217 218 A C 2.129 179.719 177.584 0.010 0.000 1.181 218 A CA 1.486 53.517 52.037 -0.010 0.000 0.623 218 A CB -0.493 18.498 19.000 -0.014 0.000 0.818 218 A HN 0.287 nan 8.150 nan 0.000 0.443 219 E N 0.143 120.352 120.200 0.015 0.000 2.051 219 E HA -0.143 4.207 4.350 0.000 0.000 0.192 219 E C 2.174 178.803 176.600 0.047 0.000 0.991 219 E CA 1.490 57.908 56.400 0.030 0.000 0.799 219 E CB -0.629 29.087 29.700 0.028 0.000 0.748 219 E HN 0.451 nan 8.360 nan 0.000 0.449 220 G N -0.081 108.744 108.800 0.041 0.000 2.422 220 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 220 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 220 G C 1.692 176.643 174.900 0.085 0.000 1.146 220 G CA 1.371 46.504 45.100 0.054 0.000 0.769 220 G HN 0.302 nan 8.290 nan 0.000 0.547 221 T N 1.520 116.113 114.554 0.065 0.000 2.777 221 T HA 0.043 4.393 4.350 0.000 0.000 0.266 221 T C 2.812 177.587 174.700 0.125 0.000 1.040 221 T CA 1.454 63.612 62.100 0.097 0.000 1.141 221 T CB -0.300 68.590 68.868 0.037 0.000 0.868 221 T HN 0.360 nan 8.240 nan 0.000 0.444 222 A N 1.501 124.368 122.820 0.079 0.000 1.930 222 A HA -0.036 4.284 4.320 0.000 0.000 0.217 222 A C 2.289 179.938 177.584 0.110 0.000 1.175 222 A CA 1.494 53.571 52.037 0.066 0.000 0.627 222 A CB -0.528 18.497 19.000 0.041 0.000 0.815 222 A HN 0.396 nan 8.150 nan 0.000 0.443 223 R N -1.556 119.030 120.500 0.143 0.000 2.073 223 R HA -0.170 4.170 4.340 0.000 0.000 0.234 223 R C 1.979 178.453 176.300 0.291 0.000 1.134 223 R CA 1.918 58.144 56.100 0.211 0.000 0.952 223 R CB -0.515 29.874 30.300 0.149 0.000 0.850 223 R HN 0.461 nan 8.270 nan 0.000 0.433 224 F N 1.339 121.322 119.950 0.055 0.000 2.091 224 F HA -0.177 4.350 4.527 0.000 0.000 0.299 224 F C 2.102 177.959 175.800 0.094 0.000 1.103 224 F CA 1.531 59.554 58.000 0.039 0.000 1.228 224 F CB -0.789 38.204 39.000 -0.012 0.000 0.984 224 F HN 0.142 nan 8.300 nan 0.000 0.477 225 A N -0.654 122.127 122.820 -0.064 0.000 1.940 225 A HA -0.190 4.130 4.320 0.000 0.000 0.219 225 A C 2.209 179.723 177.584 -0.116 0.000 1.176 225 A CA 2.306 54.228 52.037 -0.192 0.000 0.631 225 A CB -1.450 17.500 19.000 -0.084 0.000 0.814 225 A HN 0.459 nan 8.150 nan 0.000 0.446 226 T N -0.784 113.782 114.554 0.021 0.000 2.821 226 T HA -0.078 4.272 4.350 0.000 0.000 0.267 226 T C 1.447 176.139 174.700 -0.013 0.000 1.046 226 T CA 1.467 63.575 62.100 0.015 0.000 1.139 226 T CB -0.383 68.525 68.868 0.066 0.000 0.871 226 T HN 0.409 nan 8.240 nan 0.000 0.454 227 F N 0.890 120.790 119.950 -0.083 0.000 2.259 227 F HA 0.178 4.705 4.527 0.000 0.000 0.298 227 F C 2.012 177.721 175.800 -0.152 0.000 1.088 227 F CA 0.356 58.323 58.000 -0.056 0.000 1.358 227 F CB -0.560 38.449 39.000 0.015 0.000 1.040 227 F HN 0.093 nan 8.300 nan 0.000 0.505 228 L N -0.357 120.785 121.223 -0.135 0.000 2.027 228 L HA -0.199 4.141 4.340 0.000 0.000 0.206 228 L C 2.496 179.271 176.870 -0.159 0.000 1.074 228 L CA 1.680 56.378 54.840 -0.238 0.000 0.745 228 L CB -0.671 41.125 42.059 -0.438 0.000 0.898 228 L HN 0.127 nan 8.230 nan 0.000 0.433 229 E N -0.334 119.777 120.200 -0.148 0.000 2.118 229 E HA -0.218 4.132 4.350 0.000 0.000 0.195 229 E C 1.828 178.372 176.600 -0.094 0.000 0.992 229 E CA 1.778 58.109 56.400 -0.115 0.000 0.804 229 E CB 0.122 29.759 29.700 -0.106 0.000 0.741 229 E HN 0.371 nan 8.360 nan 0.000 0.458 230 T N -0.643 113.850 114.554 -0.102 0.000 3.014 230 T HA -0.079 4.271 4.350 0.000 0.000 0.263 230 T C 1.823 176.494 174.700 -0.048 0.000 1.078 230 T CA 1.487 63.535 62.100 -0.085 0.000 1.135 230 T CB -0.061 68.722 68.868 -0.143 0.000 0.895 230 T HN 0.398 nan 8.240 nan 0.000 0.480 231 T N -1.614 112.895 114.554 -0.076 0.000 3.037 231 T HA 0.408 4.758 4.350 0.000 0.000 0.251 231 T C 1.856 176.505 174.700 -0.084 0.000 1.079 231 T CA 0.775 62.809 62.100 -0.110 0.000 1.067 231 T CB 0.068 68.811 68.868 -0.208 0.000 0.948 231 T HN 0.435 nan 8.240 nan 0.000 0.496 232 G N 1.379 110.134 108.800 -0.075 0.000 2.157 232 G HA2 -0.003 3.957 3.960 0.000 0.000 0.248 232 G HA3 -0.003 3.957 3.960 0.000 0.000 0.248 232 G C 0.255 175.120 174.900 -0.057 0.000 0.979 232 G CA -0.062 45.005 45.100 -0.055 0.000 0.650 232 G HN 1.142 nan 8.290 nan 0.000 0.529 233 A N -0.205 122.564 122.820 -0.085 0.000 2.286 233 A HA 0.778 5.098 4.320 0.000 0.000 0.286 233 A C 0.608 178.121 177.584 -0.117 0.000 1.097 233 A CA 0.757 52.742 52.037 -0.086 0.000 0.821 233 A CB 0.643 19.595 19.000 -0.081 0.000 1.076 233 A HN 0.686 nan 8.150 nan 0.000 0.490 234 T N 1.016 115.494 114.554 -0.126 0.000 2.806 234 T HA 0.584 4.934 4.350 0.000 0.000 0.290 234 T C 0.499 175.112 174.700 -0.146 0.000 0.966 234 T CA 0.400 62.385 62.100 -0.191 0.000 1.060 234 T CB 1.315 69.957 68.868 -0.377 0.000 0.927 234 T HN 1.017 nan 8.240 nan 0.000 0.485 235 G N 1.019 109.763 108.800 -0.095 0.000 2.714 235 G HA2 0.653 4.613 3.960 0.000 0.000 0.292 235 G HA3 0.653 4.613 3.960 0.000 0.000 0.292 235 G C -2.114 172.960 174.900 0.289 0.000 1.308 235 G CA -0.689 44.487 45.100 0.126 0.000 0.964 235 G HN 0.617 nan 8.290 nan 0.000 0.484 236 Y N 0.371 120.825 120.300 0.257 0.000 2.358 236 Y HA 0.478 5.028 4.550 0.000 0.000 0.324 236 Y C -1.066 174.895 175.900 0.103 0.000 1.123 236 Y CA -0.877 57.331 58.100 0.180 0.000 1.067 236 Y CB 1.756 40.303 38.460 0.144 0.000 1.230 236 Y HN 0.433 nan 8.280 nan 0.000 0.429 237 V N 7.612 127.467 119.914 -0.099 0.000 2.408 237 V HA 0.347 4.467 4.120 0.000 0.000 0.267 237 V C 0.174 176.071 176.094 -0.327 0.000 1.047 237 V CA -0.492 61.706 62.300 -0.171 0.000 0.937 237 V CB 0.696 32.469 31.823 -0.083 0.000 0.999 237 V HN 0.665 nan 8.190 nan 0.000 0.472 238 V N 3.163 122.907 119.914 -0.284 0.000 2.834 238 V HA 0.428 4.548 4.120 0.000 0.000 0.301 238 V C 0.613 176.479 176.094 -0.380 0.000 1.066 238 V CA -0.561 61.562 62.300 -0.295 0.000 1.052 238 V CB 0.373 31.951 31.823 -0.408 0.000 1.021 238 V HN 1.262 nan 8.190 nan 0.000 0.480 239 H N 0.302 119.445 119.070 0.121 0.000 2.133 239 H HA -0.220 4.336 4.556 0.000 0.000 0.319 239 H C -0.762 174.527 175.328 -0.066 0.000 0.911 239 H CA 0.791 56.887 56.048 0.080 0.000 1.058 239 H CB -2.181 27.673 29.762 0.154 0.000 1.594 239 H HN 0.951 nan 8.280 nan 0.000 0.331 240 L N 1.448 122.688 121.223 0.027 0.000 2.360 240 L HA 0.246 4.586 4.340 0.000 0.000 0.276 240 L C 1.163 177.894 176.870 -0.232 0.000 1.121 240 L CA 0.652 55.439 54.840 -0.089 0.000 0.845 240 L CB 0.638 42.638 42.059 -0.099 0.000 1.143 240 L HN 0.730 nan 8.230 nan 0.000 0.452 241 S N 2.930 118.410 115.700 -0.367 0.000 2.526 241 S HA 0.172 4.642 4.470 0.000 0.000 0.220 241 S C 0.304 174.677 174.600 -0.377 0.000 1.017 241 S CA 0.060 57.892 58.200 -0.615 0.000 0.930 241 S CB -0.266 62.249 63.200 -1.142 0.000 0.856 241 S HN 0.768 nan 8.310 nan 0.000 0.497 242 C N -0.513 118.643 119.300 -0.241 0.000 3.171 242 C HA 0.652 5.112 4.460 0.000 0.000 0.308 242 C C 1.182 176.109 174.990 -0.106 0.000 1.334 242 C CA -0.844 58.079 59.018 -0.158 0.000 1.473 242 C CB 1.288 28.951 27.740 -0.130 0.000 1.866 242 C HN 0.306 nan 8.230 nan 0.000 0.465 243 K N 0.959 121.316 120.400 -0.071 0.000 2.020 243 K HA -0.111 4.209 4.320 0.000 0.000 0.212 243 K C -0.818 175.758 176.600 -0.040 0.000 1.050 243 K CA 2.516 58.778 56.287 -0.042 0.000 0.929 243 K CB -1.091 31.396 32.500 -0.021 0.000 0.714 243 K HN 0.622 nan 8.250 nan 0.000 0.443 244 P HA -0.173 nan 4.420 nan 0.000 0.216 244 P C 0.844 178.122 177.300 -0.038 0.000 1.153 244 P CA 1.955 65.035 63.100 -0.034 0.000 0.858 244 P CB -0.028 31.654 31.700 -0.031 0.000 0.789 245 A N -0.883 121.907 122.820 -0.051 0.000 1.897 245 A HA -0.147 4.173 4.320 0.000 0.000 0.215 245 A C 2.127 179.681 177.584 -0.049 0.000 1.181 245 A CA 1.273 53.281 52.037 -0.049 0.000 0.620 245 A CB -1.645 17.314 19.000 -0.069 0.000 0.821 245 A HN 0.145 nan 8.150 nan 0.000 0.443 246 L N 0.269 121.458 121.223 -0.056 0.000 2.042 246 L HA -0.196 4.144 4.340 0.000 0.000 0.210 246 L C 1.637 178.476 176.870 -0.051 0.000 1.076 246 L CA 2.514 57.325 54.840 -0.048 0.000 0.749 246 L CB -0.664 41.375 42.059 -0.033 0.000 0.893 246 L HN 0.343 nan 8.230 nan 0.000 0.432 247 D N -0.156 120.217 120.400 -0.045 0.000 2.123 247 D HA -0.177 4.463 4.640 0.000 0.000 0.196 247 D C 2.198 178.464 176.300 -0.056 0.000 0.992 247 D CA 1.592 55.561 54.000 -0.051 0.000 0.833 247 D CB -0.247 40.531 40.800 -0.036 0.000 0.954 247 D HN 0.513 nan 8.370 nan 0.000 0.455 248 A N 0.980 123.775 122.820 -0.042 0.000 1.902 248 A HA -0.039 4.281 4.320 0.000 0.000 0.217 248 A C 2.310 179.866 177.584 -0.048 0.000 1.181 248 A CA 2.277 54.292 52.037 -0.036 0.000 0.623 248 A CB -0.689 18.301 19.000 -0.015 0.000 0.818 248 A HN 0.243 nan 8.150 nan 0.000 0.443 249 A N -1.172 121.618 122.820 -0.051 0.000 1.930 249 A HA -0.044 4.276 4.320 0.000 0.000 0.217 249 A C 2.162 179.683 177.584 -0.105 0.000 1.175 249 A CA 1.766 53.764 52.037 -0.066 0.000 0.627 249 A CB -0.434 18.533 19.000 -0.056 0.000 0.815 249 A HN 0.414 nan 8.150 nan 0.000 0.443 250 M N -0.337 119.192 119.600 -0.118 0.000 2.132 250 M HA -0.090 4.390 4.480 0.000 0.000 0.263 250 M C 2.510 178.715 176.300 -0.158 0.000 1.065 250 M CA 1.519 56.714 55.300 -0.175 0.000 1.122 250 M CB -1.444 31.024 32.600 -0.220 0.000 1.365 250 M HN 0.487 nan 8.290 nan 0.000 0.411 251 A N 0.183 122.932 122.820 -0.118 0.000 1.933 251 A HA -0.030 4.290 4.320 0.000 0.000 0.218 251 A C 2.413 179.937 177.584 -0.101 0.000 1.175 251 A CA 2.122 54.099 52.037 -0.099 0.000 0.628 251 A CB -0.843 18.114 19.000 -0.072 0.000 0.814 251 A HN 0.482 nan 8.150 nan 0.000 0.444 252 A N -0.424 122.333 122.820 -0.104 0.000 1.898 252 A HA -0.121 4.199 4.320 0.000 0.000 0.216 252 A C 2.124 179.624 177.584 -0.139 0.000 1.181 252 A CA 1.719 53.687 52.037 -0.116 0.000 0.620 252 A CB -0.400 18.527 19.000 -0.121 0.000 0.819 252 A HN 0.517 nan 8.150 nan 0.000 0.442 253 K N -0.360 119.945 120.400 -0.157 0.000 2.026 253 K HA -0.106 4.214 4.320 0.000 0.000 0.208 253 K C 2.308 178.825 176.600 -0.139 0.000 1.048 253 K CA 1.180 57.364 56.287 -0.172 0.000 0.929 253 K CB -0.341 32.050 32.500 -0.182 0.000 0.713 253 K HN 0.436 nan 8.250 nan 0.000 0.439 254 A N 2.046 124.786 122.820 -0.134 0.000 1.940 254 A HA -0.201 4.119 4.320 0.000 0.000 0.219 254 A C 1.868 179.400 177.584 -0.086 0.000 1.176 254 A CA 1.633 53.604 52.037 -0.111 0.000 0.631 254 A CB -0.525 18.406 19.000 -0.114 0.000 0.814 254 A HN 0.435 nan 8.150 nan 0.000 0.446 255 R N -1.460 118.987 120.500 -0.087 0.000 2.335 255 R HA 0.364 4.704 4.340 0.000 0.000 0.223 255 R C 1.036 177.291 176.300 -0.074 0.000 0.940 255 R CA 0.743 56.799 56.100 -0.073 0.000 1.086 255 R CB -0.471 29.789 30.300 -0.068 0.000 1.073 255 R HN 0.738 nan 8.270 nan 0.000 0.504 256 G N 0.436 109.185 108.800 -0.085 0.000 2.176 256 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 256 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 256 G C 0.085 174.922 174.900 -0.105 0.000 0.986 256 G CA -0.057 44.994 45.100 -0.083 0.000 0.643 256 G HN 0.163 nan 8.290 nan 0.000 0.522 257 V N 3.109 122.944 119.914 -0.131 0.000 2.585 257 V HA 0.339 4.459 4.120 0.000 0.000 0.296 257 V C -1.032 174.931 176.094 -0.218 0.000 1.035 257 V CA -0.382 61.822 62.300 -0.161 0.000 1.084 257 V CB 1.100 32.819 31.823 -0.175 0.000 0.953 257 V HN 0.285 nan 8.190 nan 0.000 0.483 258 P HA 0.323 nan 4.420 nan 0.000 0.252 258 P C -0.584 176.457 177.300 -0.432 0.000 1.727 258 P CA 0.293 63.219 63.100 -0.290 0.000 1.134 258 P CB 0.508 32.128 31.700 -0.132 0.000 1.876 259 I N 3.347 123.559 120.570 -0.598 0.000 2.608 259 I HA 0.496 4.666 4.170 0.000 0.000 0.295 259 I C -1.343 174.308 176.117 -0.777 0.000 1.049 259 I CA -1.350 59.647 61.300 -0.504 0.000 1.063 259 I CB 1.967 39.794 38.000 -0.289 0.000 1.248 259 I HN 0.021 nan 8.210 nan 0.000 0.424 260 Y N 5.872 126.142 120.300 -0.050 0.000 2.562 260 Y HA 0.628 5.178 4.550 -0.000 0.000 0.343 260 Y C -0.391 175.379 175.900 -0.216 0.000 1.025 260 Y CA -0.746 57.304 58.100 -0.083 0.000 1.082 260 Y CB 1.859 40.315 38.460 -0.006 0.000 1.264 260 Y HN 0.270 nan 8.280 nan 0.000 0.478 261 I N 1.554 122.082 120.570 -0.070 0.000 2.474 261 I HA 0.399 4.569 4.170 0.000 0.000 0.294 261 I C -0.651 175.319 176.117 -0.245 0.000 1.005 261 I CA -0.778 60.409 61.300 -0.189 0.000 1.113 261 I CB 2.062 40.023 38.000 -0.065 0.000 1.289 261 I HN 0.585 nan 8.210 nan 0.000 0.436 262 E N 4.420 124.419 120.200 -0.335 0.000 2.266 262 E HA 0.626 4.976 4.350 0.000 0.000 0.268 262 E C -1.595 175.000 176.600 -0.009 0.000 0.879 262 E CA -0.425 55.882 56.400 -0.155 0.000 0.762 262 E CB 2.115 31.700 29.700 -0.193 0.000 1.199 262 E HN 0.582 nan 8.360 nan 0.000 0.422 263 S N 1.584 117.353 115.700 0.115 0.000 2.548 263 S HA 0.484 4.954 4.470 0.000 0.000 0.286 263 S C -0.884 173.892 174.600 0.293 0.000 1.098 263 S CA -0.749 57.534 58.200 0.139 0.000 0.930 263 S CB 1.700 64.896 63.200 -0.007 0.000 1.070 263 S HN 0.483 nan 8.310 nan 0.000 0.480 264 V N 1.257 121.349 119.914 0.297 0.000 2.547 264 V HA 0.599 4.719 4.120 0.000 0.000 0.299 264 V C 1.246 177.535 176.094 0.326 0.000 1.040 264 V CA -0.635 61.829 62.300 0.273 0.000 0.913 264 V CB 0.970 32.901 31.823 0.181 0.000 0.992 264 V HN 0.843 nan 8.190 nan 0.000 0.449 265 I N 4.493 125.216 120.570 0.256 0.000 2.181 265 I HA -0.092 4.078 4.170 0.000 0.000 0.247 265 I C -0.218 176.054 176.117 0.259 0.000 1.081 265 I CA 2.309 63.742 61.300 0.222 0.000 1.340 265 I CB -0.760 37.239 38.000 -0.002 0.000 1.036 265 I HN 0.759 nan 8.210 nan 0.000 0.417 266 P HA -0.196 nan 4.420 nan 0.000 0.219 266 P C 1.243 178.540 177.300 -0.006 0.000 1.146 266 P CA 1.840 65.027 63.100 0.145 0.000 0.808 266 P CB -0.462 31.222 31.700 -0.026 0.000 0.779 267 H N -2.582 116.520 119.070 0.054 0.000 2.555 267 H HA 0.098 4.654 4.556 0.000 0.000 0.269 267 H C 1.365 176.574 175.328 -0.198 0.000 0.988 267 H CA 0.357 56.342 56.048 -0.106 0.000 1.178 267 H CB -0.461 29.173 29.762 -0.213 0.000 1.373 267 H HN 0.138 nan 8.280 nan 0.000 0.588 268 F N -0.853 119.075 119.950 -0.037 0.000 2.530 268 F HA 0.098 4.625 4.527 -0.000 0.000 0.292 268 F C 1.444 177.316 175.800 0.121 0.000 1.109 268 F CA 0.603 58.490 58.000 -0.189 0.000 1.450 268 F CB 0.439 39.105 39.000 -0.557 0.000 1.114 268 F HN 0.054 nan 8.300 nan 0.000 0.560 269 L N -1.191 120.225 121.223 0.322 0.000 2.749 269 L HA 0.276 4.616 4.340 0.000 0.000 0.242 269 L C 0.012 176.995 176.870 0.188 0.000 1.103 269 L CA 0.135 55.160 54.840 0.308 0.000 0.906 269 L CB 0.319 42.550 42.059 0.287 0.000 1.228 269 L HN -0.117 nan 8.230 nan 0.000 0.517 270 L N -0.046 121.190 121.223 0.022 0.000 2.313 270 L HA 0.513 4.853 4.340 0.000 0.000 0.268 270 L C -1.067 175.729 176.870 -0.124 0.000 1.010 270 L CA -0.729 53.930 54.840 -0.301 0.000 0.814 270 L CB 1.808 43.524 42.059 -0.573 0.000 1.304 270 L HN 0.056 nan 8.230 nan 0.000 0.441 271 D N -2.254 118.085 120.400 -0.102 0.000 2.610 271 D HA 0.247 4.887 4.640 0.000 0.000 0.271 271 D C 0.287 176.647 176.300 0.100 0.000 1.174 271 D CA -0.907 53.129 54.000 0.061 0.000 0.949 271 D CB 1.242 42.111 40.800 0.116 0.000 1.430 271 D HN 0.531 nan 8.370 nan 0.000 0.467 272 K N -0.800 119.644 120.400 0.073 0.000 2.173 272 K HA -0.262 4.058 4.320 0.000 0.000 0.207 272 K C 1.587 178.218 176.600 0.051 0.000 1.046 272 K CA 2.138 58.457 56.287 0.053 0.000 0.929 272 K CB -1.032 31.473 32.500 0.008 0.000 0.720 272 K HN 0.577 nan 8.250 nan 0.000 0.453 273 T N -1.535 113.056 114.554 0.061 0.000 2.849 273 T HA -0.193 4.157 4.350 0.000 0.000 0.270 273 T C 1.680 176.366 174.700 -0.023 0.000 1.066 273 T CA 0.951 63.048 62.100 -0.005 0.000 1.130 273 T CB -0.557 68.287 68.868 -0.040 0.000 0.864 273 T HN 0.297 nan 8.240 nan 0.000 0.481 274 Y N 2.079 122.286 120.300 -0.156 0.000 2.256 274 Y HA 0.197 4.747 4.550 0.000 0.000 0.288 274 Y C 2.832 178.682 175.900 -0.083 0.000 1.155 274 Y CA 0.581 58.523 58.100 -0.264 0.000 1.203 274 Y CB -0.678 37.389 38.460 -0.655 0.000 0.980 274 Y HN 0.390 nan 8.280 nan 0.000 0.530 275 A N -0.451 122.449 122.820 0.133 0.000 2.278 275 A HA 0.054 4.374 4.320 0.000 0.000 0.212 275 A C 1.282 178.869 177.584 0.004 0.000 1.213 275 A CA 0.395 52.496 52.037 0.106 0.000 0.840 275 A CB -0.387 18.677 19.000 0.107 0.000 0.866 275 A HN 0.490 nan 8.150 nan 0.000 0.489 276 E N -0.730 119.449 120.200 -0.034 0.000 2.548 276 E HA 0.116 4.466 4.350 0.000 0.000 0.206 276 E C 1.072 177.627 176.600 -0.076 0.000 1.005 276 E CA -0.276 56.069 56.400 -0.092 0.000 0.951 276 E CB 0.323 29.949 29.700 -0.123 0.000 1.035 276 E HN 0.475 nan 8.360 nan 0.000 0.470 277 R N 0.883 121.354 120.500 -0.047 0.000 2.276 277 R HA 0.082 4.422 4.340 0.000 0.000 0.203 277 R C 0.807 177.091 176.300 -0.028 0.000 1.017 277 R CA 0.534 56.606 56.100 -0.047 0.000 1.010 277 R CB 0.215 30.491 30.300 -0.039 0.000 0.900 277 R HN 0.147 nan 8.270 nan 0.000 0.469 278 G N 0.162 108.950 108.800 -0.020 0.000 2.731 278 G HA2 0.062 4.022 3.960 0.000 0.000 0.686 278 G HA3 0.062 4.022 3.960 0.000 0.000 0.686 278 G C 0.263 175.161 174.900 -0.003 0.000 1.395 278 G CA -0.453 44.641 45.100 -0.011 0.000 0.870 278 G HN 0.591 nan 8.290 nan 0.000 0.591 279 G N -0.781 108.019 108.800 0.000 0.000 2.645 279 G HA2 0.072 4.032 3.960 0.000 0.000 0.246 279 G HA3 0.072 4.032 3.960 0.000 0.000 0.246 279 G C 1.390 176.276 174.900 -0.024 0.000 1.322 279 G CA 1.332 46.427 45.100 -0.008 0.000 0.898 279 G HN 2.288 nan 8.290 nan 0.000 0.573 280 V N 0.404 120.293 119.914 -0.041 0.000 2.626 280 V HA -0.032 4.088 4.120 0.000 0.000 0.252 280 V C 2.636 178.664 176.094 -0.110 0.000 1.067 280 V CA 3.205 65.457 62.300 -0.081 0.000 1.081 280 V CB -0.276 31.497 31.823 -0.084 0.000 0.686 280 V HN 0.863 nan 8.190 nan 0.000 0.468 281 E N 0.952 121.117 120.200 -0.058 0.000 2.077 281 E HA -0.144 4.206 4.350 0.000 0.000 0.193 281 E C 2.072 178.703 176.600 0.052 0.000 0.989 281 E CA 1.985 58.372 56.400 -0.020 0.000 0.800 281 E CB -0.567 29.148 29.700 0.025 0.000 0.746 281 E HN 0.640 nan 8.360 nan 0.000 0.452 282 A N 0.047 122.899 122.820 0.054 0.000 1.929 282 A HA -0.066 4.254 4.320 0.000 0.000 0.216 282 A C 2.245 179.866 177.584 0.061 0.000 1.176 282 A CA 1.426 53.531 52.037 0.113 0.000 0.628 282 A CB -0.473 18.556 19.000 0.048 0.000 0.816 282 A HN 0.336 nan 8.150 nan 0.000 0.444 283 M N -0.428 119.147 119.600 -0.041 0.000 2.358 283 M HA -0.145 4.335 4.480 0.000 0.000 0.264 283 M C 1.760 177.949 176.300 -0.186 0.000 1.064 283 M CA 1.255 56.498 55.300 -0.095 0.000 1.093 283 M CB -0.284 32.250 32.600 -0.109 0.000 1.401 283 M HN 0.318 nan 8.290 nan 0.000 0.440 284 K N -0.459 119.727 120.400 -0.355 0.000 2.283 284 K HA -0.128 4.192 4.320 0.000 0.000 0.202 284 K C 0.459 176.721 176.600 -0.563 0.000 1.048 284 K CA 1.041 56.899 56.287 -0.716 0.000 0.948 284 K CB 0.061 31.814 32.500 -1.244 0.000 0.742 284 K HN 0.376 nan 8.250 nan 0.000 0.458 285 Y N 0.243 120.528 120.300 -0.026 0.000 2.658 285 Y HA 0.193 4.743 4.550 0.000 0.000 0.276 285 Y C 0.145 176.046 175.900 0.002 0.000 1.167 285 Y CA -0.541 57.560 58.100 0.002 0.000 1.230 285 Y CB 0.415 38.896 38.460 0.035 0.000 1.144 285 Y HN -0.140 nan 8.280 nan 0.000 0.529 286 I N 3.513 124.112 120.570 0.048 0.000 2.312 286 I HA 0.269 4.439 4.170 0.000 0.000 0.291 286 I C 0.110 176.233 176.117 0.011 0.000 1.031 286 I CA -0.143 61.138 61.300 -0.031 0.000 1.293 286 I CB -0.159 37.732 38.000 -0.182 0.000 1.403 286 I HN 0.322 nan 8.210 nan 0.000 0.484 287 M N 4.149 123.816 119.600 0.110 0.000 2.813 287 M HA 0.659 5.139 4.480 0.000 0.000 0.270 287 M C -1.245 175.270 176.300 0.358 0.000 1.267 287 M CA -0.706 54.710 55.300 0.194 0.000 0.822 287 M CB 2.568 35.240 32.600 0.119 0.000 1.671 287 M HN 0.143 nan 8.290 nan 0.000 0.468 288 S N 1.060 116.951 115.700 0.318 0.000 2.614 288 S HA 0.672 5.142 4.470 0.000 0.000 0.288 288 S C -2.758 171.836 174.600 -0.010 0.000 1.137 288 S CA -0.990 57.387 58.200 0.294 0.000 0.992 288 S CB 1.915 65.406 63.200 0.486 0.000 1.026 288 S HN 0.501 nan 8.310 nan 0.000 0.486 289 P HA 0.258 nan 4.420 nan 0.000 0.269 289 P C -2.570 174.818 177.300 0.146 0.000 1.215 289 P CA -1.050 62.015 63.100 -0.059 0.000 0.780 289 P CB -0.289 31.285 31.700 -0.211 0.000 0.898 290 P HA 0.039 nan 4.420 nan 0.000 0.270 290 P C -0.271 177.166 177.300 0.228 0.000 1.227 290 P CA 0.118 63.334 63.100 0.192 0.000 0.788 290 P CB 0.324 32.047 31.700 0.038 0.000 0.926 291 L N 1.869 123.211 121.223 0.197 0.000 2.456 291 L HA 0.141 4.481 4.340 0.000 0.000 0.272 291 L C 1.369 178.303 176.870 0.107 0.000 1.189 291 L CA 0.064 55.008 54.840 0.172 0.000 0.846 291 L CB 0.050 42.154 42.059 0.075 0.000 1.111 291 L HN 0.343 nan 8.230 nan 0.000 0.475 292 R N 0.995 121.546 120.500 0.085 0.000 2.843 292 R HA 0.269 4.609 4.340 0.000 0.000 0.232 292 R C -0.654 175.658 176.300 0.021 0.000 1.305 292 R CA -0.959 55.151 56.100 0.018 0.000 1.096 292 R CB 0.364 30.643 30.300 -0.035 0.000 1.455 292 R HN 0.553 nan 8.270 nan 0.000 0.520 293 D N 1.741 122.142 120.400 0.003 0.000 2.455 293 D HA -0.065 4.575 4.640 0.000 0.000 0.241 293 D C 0.798 177.113 176.300 0.025 0.000 1.138 293 D CA 0.213 54.219 54.000 0.010 0.000 0.877 293 D CB 0.988 41.788 40.800 -0.001 0.000 1.187 293 D HN 0.441 nan 8.370 nan 0.000 0.451 294 K N 4.157 124.584 120.400 0.044 0.000 2.360 294 K HA -0.202 4.118 4.320 0.000 0.000 0.201 294 K C 1.761 178.399 176.600 0.063 0.000 1.046 294 K CA 0.967 57.294 56.287 0.066 0.000 0.940 294 K CB -0.157 32.392 32.500 0.083 0.000 0.748 294 K HN 0.423 nan 8.250 nan 0.000 0.465 295 R N 0.806 121.332 120.500 0.043 0.000 2.200 295 R HA -0.073 4.267 4.340 0.000 0.000 0.234 295 R C 1.111 177.436 176.300 0.041 0.000 1.127 295 R CA 1.456 57.581 56.100 0.042 0.000 0.989 295 R CB -0.586 29.730 30.300 0.026 0.000 0.869 295 R HN 0.278 nan 8.270 nan 0.000 0.459 296 N N 1.212 119.924 118.700 0.021 0.000 2.409 296 N HA -0.097 4.643 4.740 0.000 0.000 0.179 296 N C 1.532 177.039 175.510 -0.006 0.000 1.032 296 N CA 0.958 54.002 53.050 -0.011 0.000 0.898 296 N CB 0.005 38.458 38.487 -0.057 0.000 0.971 296 N HN 0.523 nan 8.380 nan 0.000 0.441 297 Q N 1.034 120.868 119.800 0.058 0.000 2.084 297 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 297 Q C 1.992 178.165 176.000 0.289 0.000 0.978 297 Q CA 1.159 57.042 55.803 0.134 0.000 0.844 297 Q CB -0.078 28.820 28.738 0.267 0.000 0.898 297 Q HN 0.302 nan 8.270 nan 0.000 0.426 298 K N 0.742 121.297 120.400 0.258 0.000 2.057 298 K HA -0.137 4.183 4.320 0.000 0.000 0.207 298 K C 2.027 178.757 176.600 0.217 0.000 1.049 298 K CA 1.057 57.508 56.287 0.273 0.000 0.931 298 K CB 0.047 32.646 32.500 0.164 0.000 0.714 298 K HN 0.012 nan 8.250 nan 0.000 0.440 299 V N 1.925 121.913 119.914 0.123 0.000 2.287 299 V HA -0.285 3.835 4.120 0.000 0.000 0.248 299 V C 2.349 178.489 176.094 0.076 0.000 1.053 299 V CA 1.751 64.103 62.300 0.086 0.000 1.027 299 V CB -0.383 31.460 31.823 0.034 0.000 0.646 299 V HN 0.336 nan 8.190 nan 0.000 0.447 300 L N -2.015 119.197 121.223 -0.019 0.000 2.027 300 L HA -0.181 4.159 4.340 0.000 0.000 0.206 300 L C 2.451 179.380 176.870 0.099 0.000 1.074 300 L CA 1.966 56.724 54.840 -0.137 0.000 0.745 300 L CB -0.581 41.105 42.059 -0.622 0.000 0.898 300 L HN 0.376 nan 8.230 nan 0.000 0.433 301 W N 0.790 122.232 121.300 0.236 0.000 2.335 301 W HA -0.214 4.446 4.660 0.000 0.000 0.311 301 W C 2.452 179.053 176.519 0.136 0.000 1.213 301 W CA 0.835 58.342 57.345 0.270 0.000 1.274 301 W CB -0.253 29.330 29.460 0.205 0.000 1.148 301 W HN 0.169 nan 8.180 nan 0.000 0.498 302 D N -0.124 120.466 120.400 0.316 0.000 2.117 302 D HA -0.171 4.469 4.640 0.000 0.000 0.197 302 D C 2.194 178.524 176.300 0.049 0.000 0.987 302 D CA 1.867 55.959 54.000 0.155 0.000 0.829 302 D CB -0.934 39.939 40.800 0.122 0.000 0.961 302 D HN 0.126 nan 8.370 nan 0.000 0.460 303 A N 0.619 123.496 122.820 0.096 0.000 1.933 303 A HA -0.137 4.183 4.320 0.000 0.000 0.218 303 A C 2.172 179.761 177.584 0.009 0.000 1.175 303 A CA 0.933 53.010 52.037 0.067 0.000 0.628 303 A CB -0.626 18.504 19.000 0.216 0.000 0.814 303 A HN 0.233 nan 8.150 nan 0.000 0.444 304 L N -0.326 120.971 121.223 0.123 0.000 2.027 304 L HA -0.013 4.327 4.340 0.000 0.000 0.206 304 L C 2.698 179.609 176.870 0.069 0.000 1.074 304 L CA 2.090 57.013 54.840 0.138 0.000 0.745 304 L CB -0.717 41.479 42.059 0.228 0.000 0.898 304 L HN 0.326 nan 8.230 nan 0.000 0.433 305 A N -1.365 121.500 122.820 0.075 0.000 1.940 305 A HA -0.210 4.110 4.320 0.000 0.000 0.219 305 A C 2.079 179.616 177.584 -0.079 0.000 1.176 305 A CA 1.596 53.651 52.037 0.029 0.000 0.631 305 A CB -0.470 18.557 19.000 0.044 0.000 0.814 305 A HN 0.600 nan 8.150 nan 0.000 0.446 306 Q N -1.613 118.036 119.800 -0.252 0.000 2.403 306 Q HA 0.176 4.516 4.340 0.000 0.000 0.203 306 Q C 1.154 176.943 176.000 -0.353 0.000 0.932 306 Q CA 0.717 56.258 55.803 -0.437 0.000 0.945 306 Q CB 0.259 28.417 28.738 -0.967 0.000 1.045 306 Q HN 0.964 nan 8.270 nan 0.000 0.511 307 G N 0.562 109.269 108.800 -0.155 0.000 2.148 307 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 307 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 307 G C 0.484 175.498 174.900 0.190 0.000 0.981 307 G CA 0.315 45.430 45.100 0.026 0.000 0.670 307 G HN 0.313 nan 8.290 nan 0.000 0.528 308 F N 0.261 120.245 119.950 0.057 0.000 2.206 308 F HA 0.320 4.847 4.527 0.000 0.000 0.298 308 F C 1.991 177.811 175.800 0.034 0.000 1.090 308 F CA -0.182 57.840 58.000 0.036 0.000 1.323 308 F CB -0.309 38.708 39.000 0.027 0.000 1.028 308 F HN 0.201 nan 8.300 nan 0.000 0.492 309 I N 1.185 121.894 120.570 0.232 0.000 2.325 309 I HA 0.041 4.211 4.170 0.000 0.000 0.291 309 I C 0.956 177.152 176.117 0.132 0.000 1.019 309 I CA -0.215 61.173 61.300 0.147 0.000 1.302 309 I CB 1.096 39.184 38.000 0.146 0.000 1.401 309 I HN 0.024 nan 8.210 nan 0.000 0.485 310 D N 3.546 124.014 120.400 0.113 0.000 2.120 310 D HA -0.039 4.601 4.640 0.000 0.000 0.202 310 D C 0.860 177.221 176.300 0.102 0.000 0.972 310 D CA 1.387 55.455 54.000 0.113 0.000 0.837 310 D CB 0.350 41.234 40.800 0.140 0.000 0.989 310 D HN 0.625 nan 8.370 nan 0.000 0.469 311 T N -1.896 112.731 114.554 0.121 0.000 2.901 311 T HA 0.584 4.934 4.350 0.000 0.000 0.293 311 T C -0.592 174.202 174.700 0.157 0.000 1.084 311 T CA -0.867 61.324 62.100 0.153 0.000 1.008 311 T CB 2.670 71.700 68.868 0.270 0.000 1.170 311 T HN -0.223 nan 8.240 nan 0.000 0.509 312 V N 1.274 121.268 119.914 0.133 0.000 2.483 312 V HA 0.785 4.905 4.120 0.000 0.000 0.297 312 V C 0.690 176.866 176.094 0.138 0.000 1.027 312 V CA -0.214 62.161 62.300 0.126 0.000 0.855 312 V CB 1.159 32.974 31.823 -0.013 0.000 0.995 312 V HN 1.329 nan 8.190 nan 0.000 0.424 313 G N 2.477 111.388 108.800 0.185 0.000 3.209 313 G HA2 0.623 4.583 3.960 0.000 0.000 0.236 313 G HA3 0.623 4.583 3.960 0.000 0.000 0.236 313 G C 0.604 175.583 174.900 0.131 0.000 1.329 313 G CA 0.399 45.606 45.100 0.180 0.000 1.015 313 G HN 0.670 nan 8.290 nan 0.000 0.571 314 T N -4.209 110.408 114.554 0.104 0.000 2.989 314 T HA 0.181 4.531 4.350 0.000 0.000 0.250 314 T C 0.699 175.417 174.700 0.029 0.000 0.981 314 T CA 1.256 63.409 62.100 0.087 0.000 0.980 314 T CB 0.186 69.120 68.868 0.110 0.000 1.133 314 T HN 0.707 nan 8.240 nan 0.000 0.489 315 D N 1.419 121.753 120.400 -0.109 0.000 2.746 315 D HA -0.216 4.425 4.640 0.000 0.000 0.236 315 D C -0.239 176.115 176.300 0.091 0.000 1.129 315 D CA 0.533 54.368 54.000 -0.275 0.000 0.691 315 D CB -2.456 38.189 40.800 -0.258 0.000 1.077 315 D HN 0.841 nan 8.370 nan 0.000 0.432 316 H N 0.342 119.435 119.070 0.039 0.000 3.187 316 H HA 0.265 4.821 4.556 0.000 0.000 0.286 316 H C -0.421 174.960 175.328 0.089 0.000 0.944 316 H CA 1.013 57.086 56.048 0.041 0.000 1.429 316 H CB 0.145 29.906 29.762 -0.001 0.000 1.483 316 H HN 0.276 nan 8.280 nan 0.000 0.555 317 C N 10.318 129.403 119.300 -0.358 0.000 3.362 317 C HA 0.313 4.773 4.460 0.000 0.000 0.276 317 C C -2.803 171.852 174.990 -0.557 0.000 1.102 317 C CA -1.376 57.417 59.018 -0.373 0.000 1.361 317 C CB -0.126 27.546 27.740 -0.114 0.000 1.822 317 C HN 0.772 nan 8.230 nan 0.000 0.538 318 P HA 0.434 nan 4.420 nan 0.000 0.281 318 P C -0.993 175.935 177.300 -0.620 0.000 1.252 318 P CA 0.302 63.069 63.100 -0.554 0.000 0.778 318 P CB 0.937 32.373 31.700 -0.440 0.000 0.895 319 F N 0.648 120.580 119.950 -0.029 0.000 2.613 319 F HA 0.301 4.828 4.527 0.000 0.000 0.310 319 F C 0.455 176.332 175.800 0.128 0.000 1.085 319 F CA -0.602 57.429 58.000 0.053 0.000 0.945 319 F CB 1.509 40.548 39.000 0.065 0.000 1.298 319 F HN 0.162 nan 8.300 nan 0.000 0.455 320 D N 0.208 120.801 120.400 0.323 0.000 2.283 320 D HA 0.168 4.808 4.640 0.000 0.000 0.248 320 D C 1.228 177.642 176.300 0.190 0.000 1.072 320 D CA 0.254 54.395 54.000 0.235 0.000 0.929 320 D CB 1.685 42.574 40.800 0.148 0.000 1.182 320 D HN 0.730 nan 8.370 nan 0.000 0.433 321 T N -1.416 113.216 114.554 0.131 0.000 2.803 321 T HA -0.239 4.111 4.350 0.000 0.000 0.269 321 T C 1.446 176.140 174.700 -0.009 0.000 1.052 321 T CA 1.310 63.403 62.100 -0.012 0.000 1.136 321 T CB -0.055 68.780 68.868 -0.054 0.000 0.864 321 T HN 0.527 nan 8.240 nan 0.000 0.467 322 E N 1.151 121.366 120.200 0.024 0.000 2.077 322 E HA -0.228 4.122 4.350 0.000 0.000 0.193 322 E C 2.445 179.043 176.600 -0.003 0.000 0.989 322 E CA 1.242 57.649 56.400 0.011 0.000 0.800 322 E CB -0.181 29.536 29.700 0.028 0.000 0.746 322 E HN 0.703 nan 8.360 nan 0.000 0.452 323 Q N -0.134 119.679 119.800 0.021 0.000 2.119 323 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 323 Q C 2.208 178.137 176.000 -0.118 0.000 0.972 323 Q CA 0.890 56.679 55.803 -0.023 0.000 0.847 323 Q CB 0.078 28.851 28.738 0.057 0.000 0.903 323 Q HN 0.046 nan 8.270 nan 0.000 0.433 324 K N 0.854 121.198 120.400 -0.094 0.000 2.103 324 K HA -0.113 4.207 4.320 0.000 0.000 0.207 324 K C 1.895 178.421 176.600 -0.124 0.000 1.048 324 K CA 0.947 57.150 56.287 -0.141 0.000 0.930 324 K CB -0.285 32.141 32.500 -0.124 0.000 0.716 324 K HN 0.287 nan 8.250 nan 0.000 0.444 325 L N 1.056 122.226 121.223 -0.089 0.000 2.549 325 L HA -0.081 4.260 4.340 0.000 0.000 0.229 325 L C 1.996 178.819 176.870 -0.078 0.000 1.158 325 L CA 0.172 54.969 54.840 -0.071 0.000 0.842 325 L CB -0.375 41.654 42.059 -0.050 0.000 0.952 325 L HN 0.102 nan 8.230 nan 0.000 0.452 326 L N -0.320 120.841 121.223 -0.104 0.000 2.353 326 L HA -0.106 4.234 4.340 0.000 0.000 0.220 326 L C 1.724 178.523 176.870 -0.119 0.000 1.133 326 L CA 0.910 55.682 54.840 -0.113 0.000 0.798 326 L CB -0.471 41.497 42.059 -0.151 0.000 0.922 326 L HN 0.327 nan 8.230 nan 0.000 0.445 327 G N -0.288 108.444 108.800 -0.114 0.000 4.044 327 G HA2 0.083 4.043 3.960 0.000 0.000 0.297 327 G HA3 0.083 4.043 3.960 0.000 0.000 0.297 327 G C 1.167 176.038 174.900 -0.049 0.000 1.101 327 G CA -0.293 44.748 45.100 -0.097 0.000 0.884 327 G HN 0.368 nan 8.290 nan 0.000 0.538 328 K N -0.184 120.190 120.400 -0.043 0.000 2.283 328 K HA 0.056 4.376 4.320 0.000 0.000 0.202 328 K C 1.409 178.007 176.600 -0.003 0.000 1.048 328 K CA 0.943 57.220 56.287 -0.017 0.000 0.948 328 K CB 0.186 32.673 32.500 -0.022 0.000 0.742 328 K HN 0.129 nan 8.250 nan 0.000 0.458 329 E N 0.773 120.960 120.200 -0.022 0.000 2.102 329 E HA 0.103 4.453 4.350 0.000 0.000 0.190 329 E C 0.221 176.813 176.600 -0.014 0.000 0.971 329 E CA 0.774 57.162 56.400 -0.019 0.000 0.821 329 E CB 0.487 30.162 29.700 -0.042 0.000 0.777 329 E HN 0.410 nan 8.360 nan 0.000 0.460 330 A N 0.639 123.434 122.820 -0.042 0.000 2.427 330 A HA 0.401 4.721 4.320 0.000 0.000 0.298 330 A C 0.234 177.765 177.584 -0.088 0.000 1.036 330 A CA -0.721 51.266 52.037 -0.083 0.000 0.701 330 A CB 0.314 19.198 19.000 -0.193 0.000 1.250 330 A HN 0.128 nan 8.150 nan 0.000 0.412 331 F N 1.736 121.702 119.950 0.028 0.000 2.250 331 F HA -0.132 4.395 4.527 0.000 0.000 0.301 331 F C 1.989 177.790 175.800 0.001 0.000 1.077 331 F CA 1.892 59.909 58.000 0.028 0.000 1.348 331 F CB -1.212 37.858 39.000 0.118 0.000 1.040 331 F HN 0.478 nan 8.300 nan 0.000 0.509 332 T N -1.976 112.195 114.554 -0.639 0.000 3.007 332 T HA 0.125 4.475 4.350 0.000 0.000 0.270 332 T C 1.676 176.229 174.700 -0.244 0.000 1.107 332 T CA 0.731 62.586 62.100 -0.408 0.000 1.118 332 T CB -0.583 67.983 68.868 -0.503 0.000 0.889 332 T HN 0.447 nan 8.240 nan 0.000 0.506 333 A N 0.613 123.297 122.820 -0.228 0.000 2.348 333 A HA 0.510 4.830 4.320 0.000 0.000 0.224 333 A C 0.817 178.263 177.584 -0.229 0.000 1.227 333 A CA -0.523 51.376 52.037 -0.229 0.000 0.885 333 A CB -0.272 18.609 19.000 -0.198 0.000 0.933 333 A HN 0.610 nan 8.150 nan 0.000 0.506 334 I N 2.922 123.384 120.570 -0.181 0.000 2.436 334 I HA 0.150 4.320 4.170 0.000 0.000 0.289 334 I C -2.081 173.866 176.117 -0.284 0.000 1.083 334 I CA -1.928 59.252 61.300 -0.199 0.000 1.372 334 I CB 0.957 38.881 38.000 -0.127 0.000 1.408 334 I HN 0.105 nan 8.210 nan 0.000 0.516 335 P HA -0.013 nan 4.420 nan 0.000 0.262 335 P C -0.902 176.205 177.300 -0.323 0.000 1.199 335 P CA 0.174 62.907 63.100 -0.612 0.000 0.763 335 P CB 0.166 31.092 31.700 -1.289 0.000 0.790 336 N N 1.992 120.686 118.700 -0.011 0.000 2.497 336 N HA 0.452 5.192 4.740 0.000 0.000 0.268 336 N C 0.461 176.187 175.510 0.360 0.000 1.171 336 N CA 0.021 53.184 53.050 0.188 0.000 0.948 336 N CB 0.491 39.183 38.487 0.342 0.000 1.069 336 N HN 0.609 nan 8.380 nan 0.000 0.460 337 G N 1.372 110.337 108.800 0.276 0.000 2.343 337 G HA2 0.217 4.177 3.960 0.000 0.000 0.298 337 G HA3 0.217 4.177 3.960 0.000 0.000 0.298 337 G C -1.540 173.468 174.900 0.181 0.000 1.644 337 G CA -0.845 44.411 45.100 0.260 0.000 0.958 337 G HN 0.410 nan 8.290 nan 0.000 0.702 338 I N 2.185 122.793 120.570 0.064 0.000 2.686 338 I HA 0.497 4.667 4.170 0.000 0.000 0.295 338 I C -2.253 173.819 176.117 -0.076 0.000 1.114 338 I CA -2.363 58.936 61.300 -0.002 0.000 1.038 338 I CB 3.482 41.470 38.000 -0.020 0.000 1.238 338 I HN 0.305 nan 8.210 nan 0.000 0.420 339 P HA 0.369 nan 4.420 nan 0.000 0.282 339 P C -0.402 177.013 177.300 0.191 0.000 1.249 339 P CA -0.249 62.815 63.100 -0.060 0.000 0.806 339 P CB 2.342 33.930 31.700 -0.187 0.000 0.984 340 A N 2.437 125.510 122.820 0.421 0.000 2.577 340 A HA 0.058 4.378 4.320 0.000 0.000 0.195 340 A C 1.416 179.052 177.584 0.086 0.000 1.407 340 A CA -0.117 52.085 52.037 0.275 0.000 1.056 340 A CB -1.152 18.038 19.000 0.317 0.000 1.165 340 A HN 0.460 nan 8.150 nan 0.000 0.472 341 I N 0.388 120.894 120.570 -0.107 0.000 2.399 341 I HA -0.243 3.927 4.170 0.000 0.000 0.254 341 I C 1.922 177.937 176.117 -0.170 0.000 1.146 341 I CA 2.238 63.353 61.300 -0.307 0.000 1.412 341 I CB 0.162 37.667 38.000 -0.824 0.000 1.076 341 I HN 0.601 nan 8.210 nan 0.000 0.432 342 E N -0.088 120.040 120.200 -0.119 0.000 2.318 342 E HA -0.147 4.203 4.350 0.000 0.000 0.193 342 E C 1.006 177.603 176.600 -0.005 0.000 0.998 342 E CA 0.717 57.088 56.400 -0.048 0.000 0.859 342 E CB 0.241 29.934 29.700 -0.012 0.000 0.812 342 E HN 0.546 nan 8.360 nan 0.000 0.492 343 D N -0.157 120.239 120.400 -0.007 0.000 2.389 343 D HA -0.023 4.617 4.640 0.000 0.000 0.206 343 D C 1.643 177.883 176.300 -0.100 0.000 1.055 343 D CA -0.085 53.892 54.000 -0.038 0.000 0.856 343 D CB 0.048 40.807 40.800 -0.068 0.000 0.957 343 D HN 0.101 nan 8.370 nan 0.000 0.509 344 R N 1.502 121.948 120.500 -0.091 0.000 2.143 344 R HA -0.181 4.159 4.340 0.000 0.000 0.239 344 R C 1.974 178.216 176.300 -0.096 0.000 1.126 344 R CA 1.767 57.806 56.100 -0.102 0.000 0.927 344 R CB -0.424 29.839 30.300 -0.062 0.000 0.860 344 R HN -0.060 nan 8.270 nan 0.000 0.433 345 V N 1.914 121.756 119.914 -0.121 0.000 2.255 345 V HA -0.297 3.823 4.120 0.000 0.000 0.247 345 V C 2.073 178.163 176.094 -0.007 0.000 1.051 345 V CA 2.219 64.399 62.300 -0.201 0.000 1.018 345 V CB -0.766 30.824 31.823 -0.389 0.000 0.641 345 V HN 0.466 nan 8.190 nan 0.000 0.445 346 N N 0.122 118.872 118.700 0.084 0.000 2.166 346 N HA -0.107 4.633 4.740 0.000 0.000 0.186 346 N C 1.805 177.421 175.510 0.176 0.000 1.019 346 N CA 1.345 54.521 53.050 0.211 0.000 0.856 346 N CB -0.416 38.193 38.487 0.203 0.000 0.993 346 N HN 0.406 nan 8.380 nan 0.000 0.426 347 L N 0.080 121.356 121.223 0.088 0.000 2.056 347 L HA -0.108 4.232 4.340 0.000 0.000 0.207 347 L C 2.226 179.215 176.870 0.199 0.000 1.078 347 L CA 0.543 55.469 54.840 0.143 0.000 0.749 347 L CB -0.312 41.670 42.059 -0.128 0.000 0.901 347 L HN 0.111 nan 8.230 nan 0.000 0.433 348 L N -1.064 120.219 121.223 0.101 0.000 2.056 348 L HA -0.255 4.085 4.340 0.000 0.000 0.207 348 L C 2.426 179.303 176.870 0.012 0.000 1.078 348 L CA 1.740 56.656 54.840 0.127 0.000 0.749 348 L CB -0.714 41.413 42.059 0.114 0.000 0.901 348 L HN 0.201 nan 8.230 nan 0.000 0.433 349 Y N -0.227 119.927 120.300 -0.244 0.000 2.145 349 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 349 Y C 2.356 178.052 175.900 -0.339 0.000 1.145 349 Y CA 2.376 60.104 58.100 -0.620 0.000 1.148 349 Y CB -0.704 37.420 38.460 -0.561 0.000 0.981 349 Y HN 0.189 nan 8.280 nan 0.000 0.507 350 T N -0.230 114.180 114.554 -0.241 0.000 2.643 350 T HA -0.219 4.131 4.350 0.000 0.000 0.264 350 T C 1.402 175.719 174.700 -0.637 0.000 1.045 350 T CA 2.135 63.961 62.100 -0.457 0.000 1.155 350 T CB -0.711 67.891 68.868 -0.443 0.000 0.863 350 T HN 0.404 nan 8.240 nan 0.000 0.420 351 Y N 0.832 121.057 120.300 -0.125 0.000 2.544 351 Y HA 0.282 4.832 4.550 -0.000 0.000 0.286 351 Y C 2.370 177.971 175.900 -0.498 0.000 1.141 351 Y CA 0.117 58.088 58.100 -0.215 0.000 1.299 351 Y CB -0.416 38.034 38.460 -0.017 0.000 1.030 351 Y HN 0.273 nan 8.280 nan 0.000 0.543 352 G N -1.030 107.605 108.800 -0.275 0.000 2.692 352 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 352 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 352 G C 1.480 176.185 174.900 -0.326 0.000 1.166 352 G CA 0.689 45.619 45.100 -0.283 0.000 0.844 352 G HN 0.137 nan 8.290 nan 0.000 0.596 353 V N 0.796 120.429 119.914 -0.467 0.000 2.300 353 V HA -0.060 4.060 4.120 0.000 0.000 0.241 353 V C 2.938 178.730 176.094 -0.502 0.000 1.034 353 V CA 2.124 64.117 62.300 -0.512 0.000 1.021 353 V CB -0.293 31.079 31.823 -0.751 0.000 0.662 353 V HN 0.423 nan 8.190 nan 0.000 0.458 354 S N 0.075 115.349 115.700 -0.711 0.000 2.356 354 S HA -0.167 4.303 4.470 0.000 0.000 0.223 354 S C 1.884 176.290 174.600 -0.324 0.000 1.032 354 S CA 1.670 59.573 58.200 -0.495 0.000 1.005 354 S CB -0.127 62.751 63.200 -0.537 0.000 0.867 354 S HN 0.603 nan 8.310 nan 0.000 0.449 355 R N -0.151 120.139 120.500 -0.349 0.000 2.508 355 R HA 0.328 4.668 4.340 0.000 0.000 0.300 355 R C 0.798 176.951 176.300 -0.246 0.000 0.970 355 R CA 0.195 56.143 56.100 -0.254 0.000 1.102 355 R CB 1.036 31.191 30.300 -0.242 0.000 1.246 355 R HN 0.381 nan 8.270 nan 0.000 0.539 356 G N 0.048 108.670 108.800 -0.296 0.000 3.209 356 G HA2 0.267 4.227 3.960 0.000 0.000 0.236 356 G HA3 0.267 4.227 3.960 0.000 0.000 0.236 356 G C 0.015 174.787 174.900 -0.212 0.000 1.329 356 G CA -0.639 44.275 45.100 -0.310 0.000 1.015 356 G HN 0.023 nan 8.290 nan 0.000 0.571 357 R N -0.989 119.405 120.500 -0.176 0.000 2.393 357 R HA 0.204 4.544 4.340 0.000 0.000 0.244 357 R C -0.030 176.240 176.300 -0.050 0.000 0.920 357 R CA -0.439 55.607 56.100 -0.090 0.000 1.076 357 R CB 0.191 30.459 30.300 -0.052 0.000 1.119 357 R HN 0.200 nan 8.270 nan 0.000 0.524 358 L N 2.545 123.731 121.223 -0.062 0.000 2.433 358 L HA 0.064 4.404 4.340 0.000 0.000 0.275 358 L C -0.110 176.749 176.870 -0.018 0.000 1.128 358 L CA -0.118 54.727 54.840 0.008 0.000 0.875 358 L CB 0.458 42.553 42.059 0.060 0.000 1.171 358 L HN 0.009 nan 8.230 nan 0.000 0.463 359 D N 3.379 123.795 120.400 0.027 0.000 2.443 359 D HA -0.073 4.567 4.640 0.000 0.000 0.239 359 D C 1.372 177.696 176.300 0.040 0.000 1.136 359 D CA 0.335 54.355 54.000 0.034 0.000 0.879 359 D CB 0.640 41.489 40.800 0.082 0.000 1.195 359 D HN 0.653 nan 8.370 nan 0.000 0.443 360 I N 3.205 123.751 120.570 -0.041 0.000 2.454 360 I HA -0.257 3.913 4.170 0.000 0.000 0.254 360 I C 1.344 177.456 176.117 -0.009 0.000 1.156 360 I CA 1.009 62.278 61.300 -0.053 0.000 1.433 360 I CB -0.059 37.837 38.000 -0.174 0.000 1.082 360 I HN 0.578 nan 8.210 nan 0.000 0.432 361 H N -0.351 118.802 119.070 0.138 0.000 2.436 361 H HA -0.068 4.488 4.556 0.000 0.000 0.294 361 H C 2.087 177.471 175.328 0.093 0.000 1.048 361 H CA 0.938 57.055 56.048 0.114 0.000 1.353 361 H CB -0.136 29.676 29.762 0.084 0.000 1.414 361 H HN 0.211 nan 8.280 nan 0.000 0.536 362 R N 1.160 121.779 120.500 0.197 0.000 2.115 362 R HA -0.102 4.238 4.340 0.000 0.000 0.230 362 R C 2.102 178.479 176.300 0.128 0.000 1.111 362 R CA 0.696 56.877 56.100 0.136 0.000 0.976 362 R CB -1.008 29.360 30.300 0.114 0.000 0.870 362 R HN 0.208 nan 8.270 nan 0.000 0.445 363 F N -0.226 119.720 119.950 -0.006 0.000 2.102 363 F HA -0.108 4.419 4.527 0.000 0.000 0.298 363 F C 1.666 177.446 175.800 -0.033 0.000 1.105 363 F CA 1.501 59.470 58.000 -0.052 0.000 1.239 363 F CB -0.551 38.386 39.000 -0.105 0.000 0.991 363 F HN -0.132 nan 8.300 nan 0.000 0.474 364 V N 0.596 120.344 119.914 -0.277 0.000 2.358 364 V HA -0.279 3.841 4.120 0.000 0.000 0.246 364 V C 2.104 178.106 176.094 -0.153 0.000 1.047 364 V CA 2.252 64.362 62.300 -0.316 0.000 1.035 364 V CB -0.821 30.952 31.823 -0.083 0.000 0.658 364 V HN 0.361 nan 8.190 nan 0.000 0.452 365 D N 0.318 120.688 120.400 -0.051 0.000 2.097 365 D HA -0.124 4.516 4.640 0.000 0.000 0.195 365 D C 2.095 178.380 176.300 -0.026 0.000 0.989 365 D CA 1.509 55.498 54.000 -0.018 0.000 0.827 365 D CB -0.136 40.675 40.800 0.019 0.000 0.966 365 D HN 0.366 nan 8.370 nan 0.000 0.456 366 A N -0.204 122.596 122.820 -0.033 0.000 2.014 366 A HA 0.237 4.557 4.320 0.000 0.000 0.218 366 A C 2.083 179.644 177.584 -0.038 0.000 1.163 366 A CA 1.598 53.628 52.037 -0.012 0.000 0.652 366 A CB -0.356 18.649 19.000 0.009 0.000 0.808 366 A HN 0.286 nan 8.150 nan 0.000 0.449 367 A N -2.182 120.556 122.820 -0.136 0.000 2.348 367 A HA 0.491 4.811 4.320 0.000 0.000 0.224 367 A C 1.596 179.233 177.584 0.089 0.000 1.227 367 A CA 1.283 53.253 52.037 -0.112 0.000 0.885 367 A CB -0.058 18.669 19.000 -0.455 0.000 0.933 367 A HN 0.506 nan 8.150 nan 0.000 0.506 368 S N -2.477 113.251 115.700 0.046 0.000 4.471 368 S HA -0.008 4.462 4.470 0.000 0.000 0.191 368 S C 1.764 176.381 174.600 0.028 0.000 1.128 368 S CA 1.117 59.345 58.200 0.048 0.000 1.153 368 S CB -0.601 62.559 63.200 -0.066 0.000 1.583 368 S HN 0.311 nan 8.310 nan 0.000 0.590 369 T N 2.563 117.118 114.554 0.002 0.000 2.684 369 T HA -0.084 4.266 4.350 0.000 0.000 0.267 369 T C 1.795 176.468 174.700 -0.044 0.000 1.036 369 T CA 1.951 64.057 62.100 0.011 0.000 1.148 369 T CB -0.430 68.441 68.868 0.005 0.000 0.863 369 T HN 0.295 nan 8.240 nan 0.000 0.436 370 K N 1.829 122.201 120.400 -0.047 0.000 2.032 370 K HA 0.065 4.385 4.320 0.000 0.000 0.209 370 K C 2.320 178.869 176.600 -0.085 0.000 1.048 370 K CA 1.525 57.761 56.287 -0.084 0.000 0.927 370 K CB -0.927 31.553 32.500 -0.033 0.000 0.712 370 K HN 0.296 nan 8.250 nan 0.000 0.441 371 A N 0.300 123.135 122.820 0.027 0.000 1.933 371 A HA -0.046 4.274 4.320 0.000 0.000 0.218 371 A C 2.344 179.992 177.584 0.106 0.000 1.175 371 A CA 2.037 54.146 52.037 0.120 0.000 0.628 371 A CB -0.988 18.163 19.000 0.253 0.000 0.814 371 A HN 0.405 nan 8.150 nan 0.000 0.444 372 A N -0.238 122.631 122.820 0.081 0.000 1.933 372 A HA -0.153 4.167 4.320 0.000 0.000 0.218 372 A C 2.124 179.747 177.584 0.064 0.000 1.175 372 A CA 1.803 53.907 52.037 0.111 0.000 0.628 372 A CB -0.378 18.716 19.000 0.156 0.000 0.814 372 A HN 0.551 nan 8.150 nan 0.000 0.444 373 K N -0.429 119.916 120.400 -0.092 0.000 2.001 373 K HA 0.017 4.337 4.320 0.000 0.000 0.208 373 K C 1.883 178.350 176.600 -0.222 0.000 1.048 373 K CA 1.319 57.466 56.287 -0.233 0.000 0.932 373 K CB -0.390 31.846 32.500 -0.439 0.000 0.715 373 K HN 0.437 nan 8.250 nan 0.000 0.437 374 L N -0.155 120.850 121.223 -0.363 0.000 2.079 374 L HA -0.153 4.187 4.340 0.000 0.000 0.210 374 L C 1.369 177.898 176.870 -0.567 0.000 1.081 374 L CA 1.162 55.649 54.840 -0.589 0.000 0.752 374 L CB -0.179 41.265 42.059 -1.025 0.000 0.896 374 L HN 0.111 nan 8.230 nan 0.000 0.433 375 F N -0.335 119.600 119.950 -0.024 0.000 2.668 375 F HA 0.343 4.870 4.527 -0.000 0.000 0.297 375 F C 1.552 177.339 175.800 -0.023 0.000 1.124 375 F CA -0.065 57.924 58.000 -0.019 0.000 1.353 375 F CB -0.375 38.594 39.000 -0.052 0.000 0.992 375 F HN 0.081 nan 8.300 nan 0.000 0.524 376 G N 0.707 109.550 108.800 0.072 0.000 2.198 376 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 376 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 376 G C 0.897 175.830 174.900 0.055 0.000 1.025 376 G CA 0.596 45.722 45.100 0.043 0.000 0.769 376 G HN 0.485 nan 8.290 nan 0.000 0.507 377 L N -1.565 119.710 121.223 0.087 0.000 2.513 377 L HA 0.400 4.740 4.340 0.000 0.000 0.222 377 L C 1.406 178.323 176.870 0.078 0.000 1.096 377 L CA -0.233 54.638 54.840 0.051 0.000 0.857 377 L CB 0.056 42.143 42.059 0.047 0.000 1.026 377 L HN 0.323 nan 8.230 nan 0.000 0.469 378 F N 3.210 123.135 119.950 -0.043 0.000 2.375 378 F HA 0.307 4.834 4.527 0.000 0.000 0.333 378 F C -1.304 174.467 175.800 -0.048 0.000 1.104 378 F CA -1.993 55.980 58.000 -0.045 0.000 1.149 378 F CB 0.822 39.794 39.000 -0.047 0.000 1.190 378 F HN -0.190 nan 8.300 nan 0.000 0.533 379 P HA 0.055 nan 4.420 nan 0.000 0.255 379 P C 1.162 178.188 177.300 -0.457 0.000 1.248 379 P CA 0.414 62.821 63.100 -1.156 0.000 0.807 379 P CB 0.071 31.070 31.700 -1.169 0.000 1.150 380 R N 0.439 120.787 120.500 -0.254 0.000 2.096 380 R HA -0.075 4.265 4.340 0.000 0.000 0.240 380 R C 0.608 176.835 176.300 -0.122 0.000 1.139 380 R CA 1.327 57.332 56.100 -0.159 0.000 0.952 380 R CB 0.158 30.388 30.300 -0.117 0.000 0.854 380 R HN 0.112 nan 8.270 nan 0.000 0.436 381 K N -2.377 117.975 120.400 -0.080 0.000 2.313 381 K HA 0.315 4.635 4.320 0.000 0.000 0.235 381 K C 0.414 177.033 176.600 0.031 0.000 1.035 381 K CA -0.023 56.244 56.287 -0.034 0.000 0.868 381 K CB 1.480 33.968 32.500 -0.021 0.000 1.232 381 K HN 0.253 nan 8.250 nan 0.000 0.459 382 G N -0.115 108.703 108.800 0.031 0.000 2.179 382 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 382 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 382 G C 0.246 175.196 174.900 0.082 0.000 0.977 382 G CA 0.977 46.122 45.100 0.075 0.000 0.641 382 G HN 0.733 nan 8.290 nan 0.000 0.533 383 T N -0.960 113.618 114.554 0.040 0.000 2.739 383 T HA 0.602 4.952 4.350 0.000 0.000 0.303 383 T C -1.447 173.260 174.700 0.011 0.000 1.389 383 T CA -0.409 61.722 62.100 0.051 0.000 1.001 383 T CB 1.249 70.192 68.868 0.125 0.000 1.436 383 T HN 0.589 nan 8.240 nan 0.000 0.500 384 I N 2.476 123.071 120.570 0.042 0.000 2.382 384 I HA 0.715 4.885 4.170 0.000 0.000 0.285 384 I C -0.118 176.036 176.117 0.062 0.000 1.007 384 I CA -0.473 60.853 61.300 0.042 0.000 1.142 384 I CB 1.071 39.107 38.000 0.060 0.000 1.289 384 I HN 0.792 nan 8.210 nan 0.000 0.453 385 A N 4.878 127.713 122.820 0.024 0.000 2.599 385 A HA 0.554 4.874 4.320 0.000 0.000 0.294 385 A C -0.963 176.616 177.584 -0.008 0.000 1.055 385 A CA -0.550 51.498 52.037 0.018 0.000 0.683 385 A CB 1.145 20.142 19.000 -0.006 0.000 1.278 385 A HN 0.231 nan 8.150 nan 0.000 0.412 386 V N 1.595 121.509 119.914 0.000 0.000 2.644 386 V HA 0.379 4.499 4.120 0.000 0.000 0.305 386 V C 1.670 177.742 176.094 -0.036 0.000 1.053 386 V CA 2.415 64.710 62.300 -0.009 0.000 1.186 386 V CB 0.368 32.192 31.823 0.002 0.000 0.895 386 V HN 2.512 nan 8.190 nan 0.000 0.490 387 G N 3.846 112.620 108.800 -0.043 0.000 2.279 387 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 387 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 387 G C 0.445 175.296 174.900 -0.081 0.000 1.015 387 G CA 0.128 45.191 45.100 -0.062 0.000 0.621 387 G HN 0.749 nan 8.290 nan 0.000 0.506 388 S N 1.515 117.165 115.700 -0.084 0.000 2.603 388 S HA 0.482 4.952 4.470 0.000 0.000 0.268 388 S C -0.028 174.528 174.600 -0.072 0.000 1.317 388 S CA -0.425 57.718 58.200 -0.096 0.000 1.012 388 S CB 0.927 64.070 63.200 -0.095 0.000 0.926 388 S HN 0.362 nan 8.310 nan 0.000 0.539 389 D N 1.552 121.907 120.400 -0.074 0.000 2.443 389 D HA 0.239 4.879 4.640 0.000 0.000 0.239 389 D C 0.145 176.423 176.300 -0.036 0.000 1.136 389 D CA 0.102 54.069 54.000 -0.055 0.000 0.879 389 D CB 0.505 41.267 40.800 -0.063 0.000 1.195 389 D HN 0.562 nan 8.370 nan 0.000 0.443 390 A N 2.593 125.401 122.820 -0.019 0.000 3.029 390 A HA 0.067 4.387 4.320 0.000 0.000 0.251 390 A C -0.390 177.202 177.584 0.013 0.000 1.749 390 A CA -0.302 51.729 52.037 -0.010 0.000 1.386 390 A CB -0.464 18.527 19.000 -0.016 0.000 1.043 390 A HN 0.247 nan 8.150 nan 0.000 0.638 391 D N 1.040 121.441 120.400 0.002 0.000 2.428 391 D HA 0.537 5.177 4.640 0.000 0.000 0.221 391 D C -0.223 176.074 176.300 -0.004 0.000 1.123 391 D CA 0.456 54.464 54.000 0.015 0.000 0.869 391 D CB 0.838 41.638 40.800 0.001 0.000 1.032 391 D HN 0.381 nan 8.370 nan 0.000 0.506 392 L N 0.999 122.230 121.223 0.013 0.000 2.333 392 L HA 0.680 5.020 4.340 0.000 0.000 0.263 392 L C -0.598 176.297 176.870 0.042 0.000 1.014 392 L CA -1.253 53.591 54.840 0.007 0.000 0.820 392 L CB 2.374 44.436 42.059 0.004 0.000 1.352 392 L HN -0.081 nan 8.230 nan 0.000 0.421 393 V N 2.161 122.114 119.914 0.065 0.000 2.419 393 V HA 0.255 4.375 4.120 0.000 0.000 0.287 393 V C -0.273 175.920 176.094 0.166 0.000 1.017 393 V CA -0.587 61.811 62.300 0.164 0.000 0.844 393 V CB 1.986 33.989 31.823 0.300 0.000 1.011 393 V HN 0.417 nan 8.190 nan 0.000 0.429 394 V N 5.767 125.745 119.914 0.107 0.000 2.372 394 V HA 0.244 4.364 4.120 0.000 0.000 0.261 394 V C -0.448 175.712 176.094 0.109 0.000 1.055 394 V CA -0.282 62.049 62.300 0.052 0.000 0.930 394 V CB 0.360 32.183 31.823 -0.001 0.000 1.031 394 V HN 0.721 nan 8.190 nan 0.000 0.479 395 Y N 3.626 123.910 120.300 -0.028 0.000 2.320 395 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 395 Y C 0.206 176.043 175.900 -0.105 0.000 1.055 395 Y CA -1.005 57.103 58.100 0.013 0.000 1.143 395 Y CB 1.428 40.011 38.460 0.205 0.000 1.193 395 Y HN 0.685 nan 8.280 nan 0.000 0.477 396 D N 7.778 127.910 120.400 -0.447 0.000 2.396 396 D HA 0.260 4.900 4.640 0.000 0.000 0.225 396 D C -2.072 174.042 176.300 -0.310 0.000 1.121 396 D CA -2.522 51.283 54.000 -0.325 0.000 0.853 396 D CB 1.472 42.128 40.800 -0.240 0.000 1.043 396 D HN 0.308 nan 8.370 nan 0.000 0.500 397 P HA -0.032 nan 4.420 nan 0.000 0.249 397 P C 0.575 177.878 177.300 0.006 0.000 1.229 397 P CA 0.331 63.404 63.100 -0.044 0.000 0.788 397 P CB 0.659 32.284 31.700 -0.125 0.000 1.072 398 Q N -1.358 118.419 119.800 -0.039 0.000 2.408 398 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 398 Q C 0.516 176.524 176.000 0.013 0.000 0.919 398 Q CA -0.198 55.596 55.803 -0.015 0.000 0.932 398 Q CB -0.572 28.144 28.738 -0.037 0.000 1.058 398 Q HN 0.362 nan 8.270 nan 0.000 0.517 399 Y N 2.161 122.409 120.300 -0.087 0.000 2.497 399 Y HA 0.105 4.655 4.550 0.000 0.000 0.334 399 Y C -0.130 175.753 175.900 -0.028 0.000 1.199 399 Y CA 0.252 58.309 58.100 -0.071 0.000 1.425 399 Y CB 0.503 38.892 38.460 -0.119 0.000 1.291 399 Y HN -0.189 nan 8.280 nan 0.000 0.562 400 R N 3.955 123.939 120.500 -0.861 0.000 2.533 400 R HA 0.648 4.988 4.340 0.000 0.000 0.288 400 R C -0.618 175.215 176.300 -0.778 0.000 1.039 400 R CA -0.479 55.292 56.100 -0.547 0.000 0.909 400 R CB 1.456 31.592 30.300 -0.274 0.000 1.195 400 R HN 0.983 nan 8.270 nan 0.000 0.438 401 G N 0.025 108.609 108.800 -0.360 0.000 2.561 401 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 401 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 401 G C -1.321 173.626 174.900 0.078 0.000 1.292 401 G CA -0.313 44.708 45.100 -0.132 0.000 0.811 401 G HN 0.525 nan 8.290 nan 0.000 0.482 402 T N -1.850 112.791 114.554 0.145 0.000 2.906 402 T HA 0.715 5.065 4.350 0.000 0.000 0.295 402 T C -0.382 174.452 174.700 0.224 0.000 1.061 402 T CA -0.636 61.578 62.100 0.191 0.000 1.000 402 T CB 1.629 70.592 68.868 0.158 0.000 1.103 402 T HN 0.545 nan 8.240 nan 0.000 0.486 403 I N 2.351 123.083 120.570 0.271 0.000 2.474 403 I HA 0.532 4.702 4.170 0.000 0.000 0.287 403 I C 0.528 176.785 176.117 0.234 0.000 1.048 403 I CA -0.125 61.328 61.300 0.255 0.000 1.383 403 I CB 1.449 39.625 38.000 0.292 0.000 1.412 403 I HN 0.785 nan 8.210 nan 0.000 0.531 404 S N 3.816 119.627 115.700 0.184 0.000 2.537 404 S HA 0.198 4.668 4.470 0.000 0.000 0.270 404 S C 0.225 174.894 174.600 0.116 0.000 1.142 404 S CA -0.637 57.656 58.200 0.155 0.000 0.870 404 S CB 1.890 65.169 63.200 0.131 0.000 1.112 404 S HN 0.469 nan 8.310 nan 0.000 0.466 405 V N 4.750 124.727 119.914 0.104 0.000 2.594 405 V HA -0.044 4.076 4.120 0.000 0.000 0.253 405 V C 1.952 178.068 176.094 0.037 0.000 1.069 405 V CA 2.216 64.556 62.300 0.066 0.000 1.082 405 V CB -0.628 31.242 31.823 0.078 0.000 0.680 405 V HN 0.904 nan 8.190 nan 0.000 0.469 406 K N 0.356 120.784 120.400 0.048 0.000 2.360 406 K HA -0.082 4.238 4.320 0.000 0.000 0.201 406 K C 1.457 178.056 176.600 -0.001 0.000 1.046 406 K CA 1.708 58.011 56.287 0.025 0.000 0.945 406 K CB -0.226 32.298 32.500 0.041 0.000 0.750 406 K HN 0.750 nan 8.250 nan 0.000 0.464 407 T N -2.270 112.290 114.554 0.010 0.000 3.145 407 T HA 0.048 4.398 4.350 0.000 0.000 0.281 407 T C 0.262 174.934 174.700 -0.046 0.000 1.003 407 T CA -0.748 61.344 62.100 -0.013 0.000 0.901 407 T CB 0.038 68.943 68.868 0.062 0.000 1.112 407 T HN 0.178 nan 8.240 nan 0.000 0.535 408 Q N 0.440 120.213 119.800 -0.045 0.000 2.249 408 Q HA 0.429 4.769 4.340 0.000 0.000 0.226 408 Q C -0.340 175.554 176.000 -0.177 0.000 0.983 408 Q CA -0.533 55.278 55.803 0.013 0.000 0.930 408 Q CB 0.512 29.276 28.738 0.043 0.000 1.193 408 Q HN 0.414 nan 8.270 nan 0.000 0.508 409 H N -0.713 118.335 119.070 -0.035 0.000 2.784 409 H HA 0.302 4.858 4.556 0.000 0.000 0.273 409 H C -0.604 174.687 175.328 -0.061 0.000 1.112 409 H CA -0.222 55.787 56.048 -0.066 0.000 1.162 409 H CB 0.921 30.609 29.762 -0.122 0.000 1.586 409 H HN 0.246 nan 8.280 nan 0.000 0.548 410 V N 1.754 121.699 119.914 0.052 0.000 2.637 410 V HA -0.068 4.052 4.120 0.000 0.000 0.296 410 V C 0.973 177.070 176.094 0.007 0.000 1.046 410 V CA -0.213 62.108 62.300 0.035 0.000 1.066 410 V CB 0.808 32.665 31.823 0.057 0.000 0.968 410 V HN 0.426 nan 8.190 nan 0.000 0.483 411 N N 4.887 123.592 118.700 0.009 0.000 2.926 411 N HA 0.004 4.744 4.740 0.000 0.000 0.284 411 N C -0.051 175.455 175.510 -0.007 0.000 1.303 411 N CA -0.089 52.961 53.050 0.000 0.000 1.062 411 N CB -0.463 38.029 38.487 0.007 0.000 1.389 411 N HN 0.883 nan 8.380 nan 0.000 0.538 412 N N -0.951 117.737 118.700 -0.020 0.000 2.902 412 N HA 0.107 4.847 4.740 0.000 0.000 0.268 412 N C -0.653 174.862 175.510 0.009 0.000 1.450 412 N CA -0.563 52.481 53.050 -0.011 0.000 0.819 412 N CB 0.646 39.093 38.487 -0.067 0.000 1.540 412 N HN 0.023 nan 8.380 nan 0.000 0.545 413 D N -1.568 118.877 120.400 0.076 0.000 2.342 413 D HA 0.086 4.726 4.640 0.000 0.000 0.221 413 D C -0.307 176.107 176.300 0.191 0.000 1.101 413 D CA 0.042 54.108 54.000 0.111 0.000 0.837 413 D CB -0.587 40.282 40.800 0.115 0.000 0.938 413 D HN 0.557 nan 8.370 nan 0.000 0.508 414 Y N -1.875 118.427 120.300 0.002 0.000 2.592 414 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 414 Y C -1.884 174.011 175.900 -0.007 0.000 1.136 414 Y CA -1.450 56.645 58.100 -0.007 0.000 1.042 414 Y CB 0.768 39.202 38.460 -0.042 0.000 1.325 414 Y HN -0.197 nan 8.280 nan 0.000 0.457 415 N N 0.991 119.699 118.700 0.013 0.000 2.372 415 N HA 0.313 5.053 4.740 0.000 0.000 0.291 415 N C 0.620 176.148 175.510 0.030 0.000 1.024 415 N CA 0.235 53.253 53.050 -0.053 0.000 0.873 415 N CB 2.270 40.807 38.487 0.085 0.000 1.206 415 N HN 1.146 nan 8.380 nan 0.000 0.486 416 G N 1.840 110.541 108.800 -0.164 0.000 2.471 416 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 416 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 416 G C 0.359 174.954 174.900 -0.508 0.000 1.125 416 G CA 0.553 45.463 45.100 -0.317 0.000 0.775 416 G HN 0.579 nan 8.290 nan 0.000 0.548 417 F N 0.471 120.435 119.950 0.023 0.000 2.850 417 F HA 0.381 4.908 4.527 0.000 0.000 0.306 417 F C 0.446 176.394 175.800 0.248 0.000 1.162 417 F CA -1.389 56.508 58.000 -0.170 0.000 1.327 417 F CB 0.319 39.011 39.000 -0.514 0.000 0.953 417 F HN -0.090 nan 8.300 nan 0.000 0.507 418 E N 0.987 121.415 120.200 0.380 0.000 2.585 418 E HA 0.293 4.644 4.350 0.000 0.000 0.252 418 E C 1.359 178.220 176.600 0.435 0.000 0.981 418 E CA 1.236 57.851 56.400 0.357 0.000 0.943 418 E CB 0.154 30.025 29.700 0.286 0.000 0.923 418 E HN 0.588 nan 8.360 nan 0.000 0.486 419 G N 3.717 112.734 108.800 0.361 0.000 2.241 419 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 419 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 419 G C 0.104 175.202 174.900 0.330 0.000 0.998 419 G CA -0.036 45.240 45.100 0.293 0.000 0.621 419 G HN 0.453 nan 8.290 nan 0.000 0.519 420 F N 2.718 122.814 119.950 0.244 0.000 2.572 420 F HA 0.403 4.930 4.527 0.000 0.000 0.370 420 F C 1.260 177.217 175.800 0.261 0.000 1.103 420 F CA 0.069 58.235 58.000 0.276 0.000 1.286 420 F CB 0.501 39.698 39.000 0.329 0.000 1.105 420 F HN 0.206 nan 8.300 nan 0.000 0.583 421 E N 4.135 124.563 120.200 0.380 0.000 2.319 421 E HA 0.539 4.889 4.350 0.000 0.000 0.268 421 E C -0.608 176.144 176.600 0.253 0.000 1.050 421 E CA -0.645 55.904 56.400 0.248 0.000 0.878 421 E CB 1.607 31.385 29.700 0.131 0.000 1.066 421 E HN 0.508 nan 8.360 nan 0.000 0.406 422 I N -1.493 119.179 120.570 0.171 0.000 2.582 422 I HA 0.375 4.545 4.170 0.000 0.000 0.292 422 I C -0.707 175.487 176.117 0.128 0.000 1.066 422 I CA -0.924 60.469 61.300 0.155 0.000 1.053 422 I CB 2.066 40.218 38.000 0.252 0.000 1.241 422 I HN 0.196 nan 8.210 nan 0.000 0.421 423 D N 4.754 125.231 120.400 0.129 0.000 2.587 423 D HA 0.457 5.097 4.640 0.000 0.000 0.233 423 D C 0.409 176.915 176.300 0.343 0.000 1.213 423 D CA 0.261 54.360 54.000 0.166 0.000 0.827 423 D CB 1.045 41.890 40.800 0.075 0.000 1.006 423 D HN 0.943 nan 8.370 nan 0.000 0.490 424 G N 0.490 109.491 108.800 0.335 0.000 2.356 424 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 424 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 424 G C -1.447 173.397 174.900 -0.094 0.000 1.423 424 G CA -1.028 44.137 45.100 0.108 0.000 0.806 424 G HN 0.206 nan 8.290 nan 0.000 0.527 425 R N -1.079 118.946 120.500 -0.792 0.000 2.753 425 R HA 0.566 4.906 4.340 0.000 0.000 0.272 425 R C -3.440 172.373 176.300 -0.813 0.000 1.034 425 R CA -1.395 54.322 56.100 -0.639 0.000 0.869 425 R CB 1.326 31.254 30.300 -0.621 0.000 1.264 425 R HN 0.405 nan 8.270 nan 0.000 0.481 426 P HA 0.126 nan 4.420 nan 0.000 0.276 426 P C -0.461 176.750 177.300 -0.148 0.000 1.235 426 P CA -0.203 62.865 63.100 -0.055 0.000 0.772 426 P CB 1.735 33.520 31.700 0.142 0.000 0.871 427 S N 2.249 117.881 115.700 -0.112 0.000 2.460 427 S HA 0.146 4.616 4.470 0.000 0.000 0.226 427 S C 0.398 174.966 174.600 -0.053 0.000 1.057 427 S CA 0.392 58.527 58.200 -0.109 0.000 0.948 427 S CB 0.238 63.371 63.200 -0.111 0.000 0.822 427 S HN 0.214 nan 8.310 nan 0.000 0.512 428 V N 1.855 121.760 119.914 -0.015 0.000 2.686 428 V HA 0.631 4.751 4.120 0.000 0.000 0.306 428 V C -1.239 174.875 176.094 0.034 0.000 1.065 428 V CA -0.700 61.597 62.300 -0.005 0.000 0.894 428 V CB 1.918 33.732 31.823 -0.015 0.000 1.004 428 V HN 0.115 nan 8.190 nan 0.000 0.424 429 V N 3.263 123.196 119.914 0.031 0.000 2.638 429 V HA 0.741 4.861 4.120 0.000 0.000 0.306 429 V C 0.004 176.124 176.094 0.043 0.000 1.052 429 V CA -0.409 61.929 62.300 0.065 0.000 0.885 429 V CB 2.304 34.186 31.823 0.098 0.000 0.999 429 V HN 1.038 nan 8.190 nan 0.000 0.424 430 T N 1.370 115.957 114.554 0.055 0.000 2.908 430 T HA 0.827 5.177 4.350 0.000 0.000 0.290 430 T C -0.958 173.806 174.700 0.106 0.000 1.034 430 T CA -0.792 61.342 62.100 0.056 0.000 1.010 430 T CB 1.968 70.856 68.868 0.032 0.000 1.068 430 T HN 0.332 nan 8.240 nan 0.000 0.481 431 V N 3.488 123.507 119.914 0.175 0.000 2.409 431 V HA 0.548 4.668 4.120 0.000 0.000 0.290 431 V C 0.541 176.848 176.094 0.355 0.000 1.017 431 V CA -1.022 61.432 62.300 0.256 0.000 0.841 431 V CB 0.909 32.962 31.823 0.383 0.000 1.003 431 V HN 1.055 nan 8.190 nan 0.000 0.426 432 R N 3.708 124.319 120.500 0.185 0.000 3.251 432 R HA -0.241 4.099 4.340 0.000 0.000 0.249 432 R C 1.285 177.720 176.300 0.225 0.000 0.949 432 R CA 0.795 56.994 56.100 0.165 0.000 0.645 432 R CB -1.320 29.036 30.300 0.093 0.000 1.065 432 R HN 1.558 nan 8.270 nan 0.000 0.452 433 G N -0.471 108.402 108.800 0.121 0.000 2.199 433 G HA2 -0.382 3.578 3.960 0.000 0.000 0.254 433 G HA3 -0.382 3.578 3.960 0.000 0.000 0.254 433 G C 0.044 174.958 174.900 0.022 0.000 0.982 433 G CA 0.664 45.796 45.100 0.054 0.000 0.632 433 G HN 0.426 nan 8.290 nan 0.000 0.529 434 K N 0.832 121.263 120.400 0.051 0.000 2.274 434 K HA 0.608 4.928 4.320 0.000 0.000 0.262 434 K C 0.399 176.948 176.600 -0.085 0.000 0.961 434 K CA -0.767 55.453 56.287 -0.112 0.000 0.833 434 K CB 1.600 33.855 32.500 -0.407 0.000 1.102 434 K HN 0.015 nan 8.250 nan 0.000 0.436 435 V N 4.189 124.034 119.914 -0.116 0.000 2.529 435 V HA 0.037 4.157 4.120 0.000 0.000 0.292 435 V C 0.933 176.931 176.094 -0.161 0.000 1.028 435 V CA 0.673 62.910 62.300 -0.105 0.000 1.074 435 V CB 0.767 32.527 31.823 -0.105 0.000 0.958 435 V HN 1.026 nan 8.190 nan 0.000 0.481 436 A N 4.859 127.599 122.820 -0.133 0.000 2.127 436 A HA 0.501 4.821 4.320 0.000 0.000 0.204 436 A C 0.429 177.819 177.584 -0.322 0.000 1.243 436 A CA 0.205 52.093 52.037 -0.248 0.000 0.887 436 A CB 0.639 19.601 19.000 -0.064 0.000 0.933 436 A HN 0.589 nan 8.150 nan 0.000 0.479 437 V N 0.509 120.340 119.914 -0.139 0.000 2.569 437 V HA 0.481 4.601 4.120 0.000 0.000 0.301 437 V C -0.593 175.459 176.094 -0.070 0.000 1.044 437 V CA -0.608 61.641 62.300 -0.086 0.000 0.874 437 V CB 1.618 33.449 31.823 0.013 0.000 1.002 437 V HN 0.434 nan 8.190 nan 0.000 0.424 438 R N 3.421 123.875 120.500 -0.077 0.000 2.451 438 R HA 0.396 4.736 4.340 0.000 0.000 0.307 438 R C -0.777 175.493 176.300 -0.049 0.000 0.965 438 R CA -0.403 55.660 56.100 -0.062 0.000 0.865 438 R CB 0.944 31.201 30.300 -0.071 0.000 1.174 438 R HN 0.836 nan 8.270 nan 0.000 0.455 439 D N 3.748 124.118 120.400 -0.050 0.000 2.697 439 D HA -0.191 4.449 4.640 0.000 0.000 0.235 439 D C 0.686 176.959 176.300 -0.045 0.000 1.167 439 D CA 1.739 55.709 54.000 -0.050 0.000 0.656 439 D CB -0.943 39.836 40.800 -0.036 0.000 1.025 439 D HN 1.101 nan 8.370 nan 0.000 0.419 440 G N -0.547 108.219 108.800 -0.055 0.000 2.168 440 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 440 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 440 G C 0.131 175.037 174.900 0.010 0.000 0.977 440 G CA 0.405 45.481 45.100 -0.040 0.000 0.659 440 G HN 0.444 nan 8.290 nan 0.000 0.533 441 Q N -0.750 119.053 119.800 0.005 0.000 2.293 441 Q HA 0.537 4.877 4.340 0.000 0.000 0.261 441 Q C -0.720 175.297 176.000 0.029 0.000 0.960 441 Q CA -0.890 54.931 55.803 0.030 0.000 0.882 441 Q CB 1.729 30.466 28.738 -0.001 0.000 1.275 441 Q HN 0.258 nan 8.270 nan 0.000 0.445 442 F N 3.408 123.314 119.950 -0.074 0.000 2.444 442 F HA 0.164 4.691 4.527 0.000 0.000 0.360 442 F C 0.620 176.351 175.800 -0.115 0.000 1.106 442 F CA -0.450 57.474 58.000 -0.126 0.000 1.170 442 F CB 0.548 39.447 39.000 -0.167 0.000 1.113 442 F HN 0.275 nan 8.300 nan 0.000 0.521 443 V N 4.114 123.549 119.914 -0.798 0.000 2.991 443 V HA 0.525 4.645 4.120 0.000 0.000 0.355 443 V C 0.744 176.394 176.094 -0.740 0.000 1.384 443 V CA 0.046 62.000 62.300 -0.576 0.000 1.171 443 V CB -0.417 31.221 31.823 -0.308 0.000 1.190 443 V HN 0.826 nan 8.190 nan 0.000 0.540 444 G N 0.590 108.498 108.800 -1.487 0.000 2.594 444 G HA2 0.368 4.328 3.960 0.000 0.000 0.243 444 G HA3 0.368 4.328 3.960 0.000 0.000 0.243 444 G C -0.431 174.340 174.900 -0.214 0.000 1.229 444 G CA -0.206 44.377 45.100 -0.862 0.000 0.843 444 G HN 0.624 nan 8.290 nan 0.000 0.578 445 E N 0.460 120.720 120.200 0.101 0.000 2.133 445 E HA 0.216 4.566 4.350 0.000 0.000 0.274 445 E C -0.083 176.795 176.600 0.463 0.000 0.930 445 E CA -0.636 55.889 56.400 0.209 0.000 0.770 445 E CB 0.596 30.285 29.700 -0.019 0.000 1.104 445 E HN 0.324 nan 8.360 nan 0.000 0.403 446 K N 2.273 122.914 120.400 0.402 0.000 2.489 446 K HA 0.090 4.410 4.320 0.000 0.000 0.278 446 K C 0.833 177.483 176.600 0.084 0.000 1.000 446 K CA 0.991 57.323 56.287 0.075 0.000 1.012 446 K CB 0.418 32.952 32.500 0.056 0.000 0.903 446 K HN 0.894 nan 8.250 nan 0.000 0.485 447 G N 2.611 111.410 108.800 -0.001 0.000 2.184 447 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 447 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 447 G C 0.592 175.617 174.900 0.208 0.000 0.975 447 G CA 0.391 45.540 45.100 0.082 0.000 0.642 447 G HN 0.962 nan 8.290 nan 0.000 0.536 448 W N 1.441 122.779 121.300 0.063 0.000 2.388 448 W HA 0.143 4.803 4.660 -0.000 0.000 0.294 448 W C 1.388 177.956 176.519 0.082 0.000 1.212 448 W CA 0.709 58.101 57.345 0.078 0.000 1.271 448 W CB -0.174 29.352 29.460 0.109 0.000 1.126 448 W HN 0.462 nan 8.180 nan 0.000 0.535 449 G N 2.887 111.751 108.800 0.107 0.000 2.380 449 G HA2 0.116 4.076 3.960 0.000 0.000 0.242 449 G HA3 0.116 4.076 3.960 0.000 0.000 0.242 449 G C -0.515 174.367 174.900 -0.030 0.000 1.298 449 G CA -0.124 44.984 45.100 0.013 0.000 0.878 449 G HN -0.069 nan 8.290 nan 0.000 0.542 450 K N 0.467 120.736 120.400 -0.219 0.000 2.295 450 K HA 0.413 4.733 4.320 0.000 0.000 0.239 450 K C -0.642 175.538 176.600 -0.700 0.000 0.991 450 K CA -1.180 54.920 56.287 -0.311 0.000 0.845 450 K CB 2.410 34.709 32.500 -0.334 0.000 1.197 450 K HN 0.349 nan 8.250 nan 0.000 0.441 451 L N 2.064 122.886 121.223 -0.669 0.000 2.319 451 L HA 0.298 4.638 4.340 0.000 0.000 0.280 451 L C -0.881 175.687 176.870 -0.502 0.000 1.099 451 L CA 0.039 54.361 54.840 -0.864 0.000 0.828 451 L CB 0.132 41.975 42.059 -0.360 0.000 1.150 451 L HN 0.400 nan 8.230 nan 0.000 0.442 452 L N 6.429 127.349 121.223 -0.505 0.000 2.260 452 L HA 0.495 4.835 4.340 0.000 0.000 0.289 452 L C 0.299 177.058 176.870 -0.185 0.000 1.057 452 L CA -0.391 54.269 54.840 -0.300 0.000 0.811 452 L CB 0.550 42.436 42.059 -0.288 0.000 1.184 452 L HN 0.606 nan 8.230 nan 0.000 0.429 453 R N 3.114 123.541 120.500 -0.120 0.000 2.368 453 R HA 0.578 4.918 4.340 0.000 0.000 0.302 453 R C -0.630 175.640 176.300 -0.050 0.000 1.002 453 R CA -0.920 55.145 56.100 -0.057 0.000 0.929 453 R CB 1.530 31.811 30.300 -0.032 0.000 1.073 453 R HN 0.471 nan 8.270 nan 0.000 0.464 454 R N 0.833 121.315 120.500 -0.030 0.000 2.828 454 R HA 0.301 4.641 4.340 0.000 0.000 0.264 454 R C -0.521 175.769 176.300 -0.016 0.000 1.022 454 R CA -0.685 55.402 56.100 -0.022 0.000 1.021 454 R CB 1.125 31.420 30.300 -0.009 0.000 1.163 454 R HN 0.428 nan 8.270 nan 0.000 0.494 455 E N 1.690 121.879 120.200 -0.018 0.000 2.166 455 E HA 0.330 4.680 4.350 0.000 0.000 0.275 455 E C -2.220 174.360 176.600 -0.033 0.000 0.941 455 E CA -1.975 54.419 56.400 -0.009 0.000 0.784 455 E CB 1.404 31.103 29.700 -0.002 0.000 1.115 455 E HN 0.309 nan 8.360 nan 0.000 0.399 456 P HA 0.091 nan 4.420 nan 0.000 0.268 456 P C 0.364 177.565 177.300 -0.164 0.000 1.205 456 P CA 0.297 63.311 63.100 -0.143 0.000 0.771 456 P CB 0.389 31.988 31.700 -0.169 0.000 0.858 457 M N -0.448 118.920 119.600 -0.386 0.000 2.215 457 M HA 0.249 4.729 4.480 0.000 0.000 0.391 457 M C -0.915 175.054 176.300 -0.552 0.000 0.914 457 M CA 0.088 55.157 55.300 -0.385 0.000 1.035 457 M CB 0.642 32.962 32.600 -0.465 0.000 1.944 457 M HN 0.030 nan 8.290 nan 0.000 0.656 458 Y N 1.494 121.576 120.300 -0.363 0.000 2.921 458 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 458 Y C -0.467 175.229 175.900 -0.341 0.000 1.182 458 Y CA -0.876 57.078 58.100 -0.243 0.000 1.319 458 Y CB -0.057 38.296 38.460 -0.178 0.000 1.403 458 Y HN 0.035 nan 8.280 nan 0.000 0.554 459 F N 0.000 119.987 119.950 0.062 0.000 2.286 459 F HA 0.000 4.527 4.527 0.000 0.000 0.279 459 F CA 0.000 58.021 58.000 0.035 0.000 1.383 459 F CB 0.000 39.003 39.000 0.005 0.000 1.145 459 F HN 0.000 nan 8.300 nan 0.000 0.574