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 1o93_1_A DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 17 G C 0.000 174.840 174.900 -0.100 0.000 0.946 17 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 18 A N 0.751 123.565 122.820 -0.011 0.000 2.627 18 A HA 0.411 4.731 4.320 -0.001 0.000 0.227 18 A C 0.245 177.947 177.584 0.197 0.000 1.068 18 A CA 1.466 53.561 52.037 0.096 0.000 0.825 18 A CB -0.163 18.914 19.000 0.129 0.000 0.938 18 A HN 1.964 nan 8.150 nan 0.000 0.488 19 F N -0.739 119.286 119.950 0.125 0.000 2.829 19 F HA 0.593 5.119 4.527 -0.001 0.000 0.319 19 F C -1.123 174.781 175.800 0.173 0.000 1.153 19 F CA -1.781 56.279 58.000 0.101 0.000 0.912 19 F CB 0.177 39.212 39.000 0.060 0.000 1.292 19 F HN 0.995 nan 8.300 nan 0.000 0.447 20 M N 2.005 121.657 119.600 0.087 0.000 2.716 20 M HA 0.908 5.387 4.480 -0.001 0.000 0.307 20 M C -2.206 173.933 176.300 -0.268 0.000 1.223 20 M CA -0.622 54.688 55.300 0.017 0.000 0.871 20 M CB 3.299 35.911 32.600 0.020 0.000 1.739 20 M HN 0.685 nan 8.290 nan 0.000 0.475 21 F N -0.284 119.520 119.950 -0.244 0.000 2.619 21 F HA 0.719 5.246 4.527 -0.001 0.000 0.308 21 F C -1.348 174.392 175.800 -0.100 0.000 1.097 21 F CA 0.025 57.810 58.000 -0.358 0.000 0.953 21 F CB 2.726 41.325 39.000 -0.668 0.000 1.287 21 F HN 0.793 nan 8.300 nan 0.000 0.446 22 T N 2.257 116.707 114.554 -0.174 0.000 2.900 22 T HA 0.724 5.073 4.350 -0.001 0.000 0.295 22 T C -1.210 173.550 174.700 0.100 0.000 1.044 22 T CA -0.764 61.333 62.100 -0.005 0.000 0.995 22 T CB 1.884 70.667 68.868 -0.142 0.000 1.072 22 T HN 0.497 nan 8.240 nan 0.000 0.473 23 S N 1.090 116.887 115.700 0.161 0.000 2.618 23 S HA 0.681 5.150 4.470 -0.001 0.000 0.277 23 S C -1.171 173.475 174.600 0.077 0.000 1.138 23 S CA -1.078 57.217 58.200 0.159 0.000 0.844 23 S CB 2.130 65.474 63.200 0.240 0.000 1.127 23 S HN 0.905 nan 8.310 nan 0.000 0.474 24 E N -0.401 119.827 120.200 0.046 0.000 2.433 24 E HA 0.834 5.183 4.350 -0.001 0.000 0.273 24 E C -1.088 175.518 176.600 0.010 0.000 0.950 24 E CA -0.848 55.569 56.400 0.029 0.000 0.796 24 E CB 2.002 31.715 29.700 0.023 0.000 1.330 24 E HN 0.397 nan 8.360 nan 0.000 0.455 25 S N -0.021 115.705 115.700 0.044 0.000 2.565 25 S HA 0.575 5.045 4.470 -0.001 0.000 0.269 25 S C -1.535 173.121 174.600 0.093 0.000 1.153 25 S CA -0.260 58.002 58.200 0.103 0.000 0.835 25 S CB 1.551 64.873 63.200 0.203 0.000 1.122 25 S HN 1.019 nan 8.310 nan 0.000 0.462 26 V N 0.896 120.850 119.914 0.068 0.000 2.914 26 V HA 1.017 5.137 4.120 -0.001 0.000 0.314 26 V C 0.721 176.844 176.094 0.049 0.000 1.084 26 V CA -0.268 62.046 62.300 0.024 0.000 0.963 26 V CB 1.034 32.722 31.823 -0.224 0.000 1.025 26 V HN 1.115 nan 8.190 nan 0.000 0.432 27 G N 0.748 109.613 108.800 0.110 0.000 2.621 27 G HA2 0.393 4.352 3.960 -0.001 0.000 0.271 27 G HA3 0.393 4.352 3.960 -0.001 0.000 0.271 27 G C 0.265 175.149 174.900 -0.026 0.000 1.236 27 G CA -0.146 44.996 45.100 0.070 0.000 0.958 27 G HN 0.925 nan 8.290 nan 0.000 0.512 28 E N -0.332 119.821 120.200 -0.078 0.000 2.338 28 E HA -0.044 4.306 4.350 -0.001 0.000 0.197 28 E C 2.234 178.883 176.600 0.082 0.000 1.007 28 E CA 0.693 57.061 56.400 -0.053 0.000 0.849 28 E CB 0.088 29.779 29.700 -0.015 0.000 0.774 28 E HN 0.505 nan 8.360 nan 0.000 0.506 29 G N 0.127 109.010 108.800 0.137 0.000 2.838 29 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.210 29 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.210 29 G C 0.416 175.495 174.900 0.298 0.000 1.153 29 G CA -0.318 44.958 45.100 0.294 0.000 0.778 29 G HN 0.248 nan 8.290 nan 0.000 0.539 30 H N 1.558 120.718 119.070 0.151 0.000 3.004 30 H HA 0.057 4.612 4.556 -0.001 0.000 0.316 30 H C -1.351 174.038 175.328 0.101 0.000 1.014 30 H CA -1.108 55.025 56.048 0.140 0.000 1.454 30 H CB 1.689 31.514 29.762 0.106 0.000 1.472 30 H HN -0.046 nan 8.280 nan 0.000 0.571 31 P HA -0.228 nan 4.420 nan 0.000 0.219 31 P C 1.048 178.382 177.300 0.056 0.000 1.161 31 P CA 1.704 64.766 63.100 -0.063 0.000 0.909 31 P CB 0.352 31.960 31.700 -0.154 0.000 0.793 32 D N -1.074 119.437 120.400 0.184 0.000 2.117 32 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 32 D C 1.823 178.218 176.300 0.159 0.000 0.987 32 D CA 1.288 55.409 54.000 0.202 0.000 0.829 32 D CB -0.494 40.466 40.800 0.267 0.000 0.961 32 D HN 0.076 nan 8.370 nan 0.000 0.460 33 K N 0.303 120.828 120.400 0.208 0.000 2.288 33 K HA 0.103 4.423 4.320 -0.001 0.000 0.201 33 K C 2.000 178.640 176.600 0.067 0.000 1.048 33 K CA 0.117 56.465 56.287 0.102 0.000 0.956 33 K CB -0.153 32.386 32.500 0.064 0.000 0.746 33 K HN 0.209 nan 8.250 nan 0.000 0.461 34 I N -0.436 120.174 120.570 0.067 0.000 2.315 34 I HA -0.325 3.844 4.170 -0.001 0.000 0.248 34 I C 1.730 177.852 176.117 0.008 0.000 1.117 34 I CA 0.840 62.150 61.300 0.016 0.000 1.404 34 I CB -0.214 37.752 38.000 -0.057 0.000 1.071 34 I HN 0.151 nan 8.210 nan 0.000 0.419 35 C N 0.409 119.723 119.300 0.024 0.000 2.457 35 C HA -0.125 4.335 4.460 -0.001 0.000 0.278 35 C C 2.423 177.435 174.990 0.037 0.000 1.309 35 C CA 0.414 59.448 59.018 0.027 0.000 1.735 35 C CB -0.922 26.837 27.740 0.031 0.000 1.992 35 C HN 0.508 nan 8.230 nan 0.000 0.493 36 D N 0.453 120.882 120.400 0.049 0.000 2.117 36 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 36 D C 2.298 178.636 176.300 0.063 0.000 0.987 36 D CA 1.315 55.353 54.000 0.063 0.000 0.829 36 D CB -0.399 40.449 40.800 0.080 0.000 0.961 36 D HN 0.623 nan 8.370 nan 0.000 0.460 37 Q N 0.071 119.899 119.800 0.048 0.000 2.046 37 Q HA -0.039 4.300 4.340 -0.001 0.000 0.200 37 Q C 2.543 178.568 176.000 0.041 0.000 0.975 37 Q CA 0.667 56.495 55.803 0.041 0.000 0.836 37 Q CB 0.073 28.830 28.738 0.031 0.000 0.896 37 Q HN 0.319 nan 8.270 nan 0.000 0.428 38 I N 0.471 121.062 120.570 0.036 0.000 2.208 38 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 38 I C 2.237 178.391 176.117 0.062 0.000 1.097 38 I CA 0.955 62.281 61.300 0.043 0.000 1.363 38 I CB -0.233 37.786 38.000 0.033 0.000 1.051 38 I HN 0.107 nan 8.210 nan 0.000 0.413 39 S N 0.247 115.979 115.700 0.054 0.000 2.368 39 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 39 S C 1.572 176.209 174.600 0.062 0.000 1.030 39 S CA 1.336 59.567 58.200 0.051 0.000 0.999 39 S CB -0.256 62.964 63.200 0.033 0.000 0.844 39 S HN 0.432 nan 8.310 nan 0.000 0.459 40 D N 1.232 121.677 120.400 0.075 0.000 2.277 40 D HA 0.160 4.800 4.640 -0.001 0.000 0.208 40 D C 1.997 178.369 176.300 0.120 0.000 0.962 40 D CA 0.760 54.824 54.000 0.106 0.000 0.865 40 D CB -0.241 40.641 40.800 0.138 0.000 0.939 40 D HN 0.367 nan 8.370 nan 0.000 0.510 41 A N 0.451 123.324 122.820 0.088 0.000 1.930 41 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 41 A C 2.415 180.063 177.584 0.107 0.000 1.175 41 A CA 0.893 52.974 52.037 0.074 0.000 0.627 41 A CB -0.538 18.488 19.000 0.043 0.000 0.815 41 A HN 0.136 nan 8.150 nan 0.000 0.443 42 V N -0.174 119.821 119.914 0.135 0.000 2.515 42 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 42 V C 2.441 178.671 176.094 0.225 0.000 1.058 42 V CA 1.740 64.163 62.300 0.206 0.000 1.064 42 V CB -0.700 31.266 31.823 0.239 0.000 0.675 42 V HN 0.587 nan 8.190 nan 0.000 0.461 43 L N 0.431 121.744 121.223 0.150 0.000 2.056 43 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 43 L C 1.993 178.998 176.870 0.225 0.000 1.078 43 L CA 1.997 56.923 54.840 0.144 0.000 0.749 43 L CB -0.905 41.206 42.059 0.087 0.000 0.901 43 L HN 0.249 nan 8.230 nan 0.000 0.433 44 D N 0.173 120.698 120.400 0.209 0.000 2.097 44 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 44 D C 2.234 178.612 176.300 0.130 0.000 0.989 44 D CA 1.613 55.718 54.000 0.174 0.000 0.827 44 D CB -0.321 40.548 40.800 0.114 0.000 0.966 44 D HN 0.463 nan 8.370 nan 0.000 0.456 45 A N 0.309 123.195 122.820 0.109 0.000 2.032 45 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 45 A C 1.882 179.462 177.584 -0.006 0.000 1.165 45 A CA 1.462 53.518 52.037 0.030 0.000 0.645 45 A CB -0.671 18.324 19.000 -0.008 0.000 0.807 45 A HN 0.397 nan 8.150 nan 0.000 0.453 46 H N -1.885 117.206 119.070 0.035 0.000 2.431 46 H HA 0.059 4.615 4.556 -0.001 0.000 0.295 46 H C 1.793 177.161 175.328 0.067 0.000 1.038 46 H CA 1.063 57.137 56.048 0.044 0.000 1.360 46 H CB 0.055 29.855 29.762 0.063 0.000 1.433 46 H HN 0.362 nan 8.280 nan 0.000 0.536 47 L N 1.556 122.912 121.223 0.221 0.000 2.127 47 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 47 L C 2.219 179.149 176.870 0.101 0.000 1.089 47 L CA 1.497 56.445 54.840 0.181 0.000 0.757 47 L CB -0.452 41.736 42.059 0.215 0.000 0.899 47 L HN 0.111 nan 8.230 nan 0.000 0.434 48 K N -0.910 119.529 120.400 0.066 0.000 2.209 48 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 48 K C 1.736 178.342 176.600 0.010 0.000 1.048 48 K CA 1.186 57.488 56.287 0.025 0.000 0.940 48 K CB -0.069 32.433 32.500 0.004 0.000 0.729 48 K HN 0.492 nan 8.250 nan 0.000 0.451 49 Q N -0.500 119.303 119.800 0.005 0.000 2.280 49 Q HA 0.035 4.374 4.340 -0.001 0.000 0.228 49 Q C -0.539 175.473 176.000 0.020 0.000 0.857 49 Q CA 0.050 55.849 55.803 -0.007 0.000 0.939 49 Q CB 1.013 29.721 28.738 -0.050 0.000 1.114 49 Q HN 0.033 nan 8.270 nan 0.000 0.514 50 D N -0.316 120.118 120.400 0.057 0.000 2.362 50 D HA 0.140 4.780 4.640 -0.001 0.000 0.232 50 D C -2.496 173.880 176.300 0.128 0.000 1.329 50 D CA -1.556 52.495 54.000 0.085 0.000 0.944 50 D CB 1.333 42.190 40.800 0.095 0.000 1.471 50 D HN -0.235 nan 8.370 nan 0.000 0.533 51 P HA 0.052 nan 4.420 nan 0.000 0.236 51 P C 0.052 177.488 177.300 0.226 0.000 1.172 51 P CA 0.862 64.041 63.100 0.131 0.000 0.759 51 P CB 0.130 31.859 31.700 0.049 0.000 0.843 52 N N -1.367 117.459 118.700 0.210 0.000 2.204 52 N HA 0.214 4.953 4.740 -0.001 0.000 0.219 52 N C 0.073 175.685 175.510 0.170 0.000 1.151 52 N CA -0.323 52.876 53.050 0.248 0.000 0.867 52 N CB 0.241 38.822 38.487 0.157 0.000 1.043 52 N HN -0.019 nan 8.380 nan 0.000 0.516 53 A N 0.966 123.889 122.820 0.172 0.000 2.540 53 A HA 0.125 4.445 4.320 -0.001 0.000 0.239 53 A C 0.149 177.740 177.584 0.012 0.000 1.061 53 A CA 0.447 52.556 52.037 0.119 0.000 0.758 53 A CB 0.221 19.340 19.000 0.199 0.000 0.991 53 A HN 0.043 nan 8.150 nan 0.000 0.502 54 K N 1.916 122.291 120.400 -0.042 0.000 2.268 54 K HA 0.479 4.799 4.320 -0.001 0.000 0.276 54 K C -0.939 175.576 176.600 -0.142 0.000 1.080 54 K CA 0.055 56.270 56.287 -0.120 0.000 0.910 54 K CB 1.090 33.532 32.500 -0.097 0.000 1.163 54 K HN 0.375 nan 8.250 nan 0.000 0.465 55 V N 2.022 121.832 119.914 -0.174 0.000 2.435 55 V HA 0.772 4.892 4.120 -0.001 0.000 0.290 55 V C -0.393 175.606 176.094 -0.158 0.000 1.030 55 V CA -0.934 61.258 62.300 -0.180 0.000 0.881 55 V CB 1.623 33.344 31.823 -0.170 0.000 0.983 55 V HN 0.718 nan 8.190 nan 0.000 0.445 56 A N 4.200 126.940 122.820 -0.132 0.000 3.005 56 A HA 0.661 4.981 4.320 -0.001 0.000 0.308 56 A C -0.437 177.094 177.584 -0.088 0.000 1.173 56 A CA -0.318 51.655 52.037 -0.108 0.000 0.796 56 A CB 0.501 19.441 19.000 -0.101 0.000 1.325 56 A HN 1.205 nan 8.150 nan 0.000 0.467 57 C N 0.666 119.921 119.300 -0.076 0.000 3.080 57 C HA 1.023 5.482 4.460 -0.001 0.000 0.307 57 C C -0.733 174.234 174.990 -0.038 0.000 1.311 57 C CA -0.547 58.437 59.018 -0.057 0.000 1.533 57 C CB 1.415 29.126 27.740 -0.049 0.000 1.970 57 C HN 1.021 nan 8.230 nan 0.000 0.467 58 E N 0.545 120.727 120.200 -0.030 0.000 2.433 58 E HA 0.754 5.103 4.350 -0.001 0.000 0.278 58 E C -1.345 175.250 176.600 -0.008 0.000 0.976 58 E CA -0.426 55.965 56.400 -0.016 0.000 0.793 58 E CB 2.011 31.698 29.700 -0.022 0.000 1.311 58 E HN 0.698 nan 8.360 nan 0.000 0.460 59 T N 0.502 115.059 114.554 0.005 0.000 2.907 59 T HA 0.584 4.933 4.350 -0.001 0.000 0.292 59 T C -0.987 173.723 174.700 0.016 0.000 1.043 59 T CA -0.684 61.424 62.100 0.013 0.000 1.003 59 T CB 1.696 70.578 68.868 0.023 0.000 1.084 59 T HN 0.356 nan 8.240 nan 0.000 0.483 60 V N 1.609 121.536 119.914 0.022 0.000 2.760 60 V HA 0.682 4.802 4.120 -0.001 0.000 0.309 60 V C -0.228 175.896 176.094 0.050 0.000 1.077 60 V CA -0.927 61.389 62.300 0.027 0.000 0.910 60 V CB 1.546 33.377 31.823 0.014 0.000 1.008 60 V HN 1.282 nan 8.190 nan 0.000 0.424 61 C N 2.817 122.156 119.300 0.065 0.000 2.994 61 C HA 0.981 5.441 4.460 -0.001 0.000 0.304 61 C C -0.799 174.249 174.990 0.097 0.000 1.273 61 C CA -1.100 57.993 59.018 0.125 0.000 1.537 61 C CB 1.579 29.430 27.740 0.185 0.000 2.001 61 C HN 1.038 nan 8.230 nan 0.000 0.471 62 K N 1.768 122.220 120.400 0.087 0.000 2.664 62 K HA 0.352 4.671 4.320 -0.001 0.000 0.298 62 K C -0.574 175.959 176.600 -0.112 0.000 1.152 62 K CA 0.165 56.451 56.287 -0.001 0.000 1.038 62 K CB 0.691 33.183 32.500 -0.015 0.000 1.342 62 K HN 1.197 nan 8.250 nan 0.000 0.496 63 T N 1.939 116.369 114.554 -0.206 0.000 2.648 63 T HA -0.160 4.189 4.350 -0.001 0.000 0.488 63 T C 0.758 175.112 174.700 -0.576 0.000 0.793 63 T CA 1.267 63.130 62.100 -0.395 0.000 2.554 63 T CB -1.346 67.392 68.868 -0.218 0.000 1.654 63 T HN 1.270 nan 8.240 nan 0.000 0.499 64 G N 1.953 110.000 108.800 -1.255 0.000 2.323 64 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.292 64 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.292 64 G C -0.088 174.617 174.900 -0.325 0.000 1.040 64 G CA 0.519 45.089 45.100 -0.884 0.000 0.942 64 G HN 1.055 nan 8.290 nan 0.000 0.506 65 M N 0.111 119.605 119.600 -0.178 0.000 2.215 65 M HA 0.449 4.928 4.480 -0.001 0.000 0.251 65 M C -1.198 175.179 176.300 0.129 0.000 0.987 65 M CA -0.514 54.787 55.300 0.001 0.000 1.025 65 M CB 1.914 34.491 32.600 -0.039 0.000 2.064 65 M HN -0.027 nan 8.290 nan 0.000 0.473 66 V N 5.453 125.463 119.914 0.159 0.000 2.448 66 V HA 0.540 4.660 4.120 -0.001 0.000 0.295 66 V C -0.676 175.466 176.094 0.080 0.000 1.025 66 V CA -0.635 61.755 62.300 0.150 0.000 0.859 66 V CB 2.059 33.984 31.823 0.170 0.000 0.988 66 V HN 0.784 nan 8.190 nan 0.000 0.431 67 L N 5.709 126.964 121.223 0.054 0.000 2.319 67 L HA 0.576 4.915 4.340 -0.001 0.000 0.281 67 L C -0.830 176.047 176.870 0.011 0.000 1.005 67 L CA -0.514 54.340 54.840 0.024 0.000 0.828 67 L CB 1.360 43.426 42.059 0.012 0.000 1.227 67 L HN 0.558 nan 8.230 nan 0.000 0.415 68 L N 5.069 126.288 121.223 -0.006 0.000 2.257 68 L HA 0.440 4.779 4.340 -0.001 0.000 0.290 68 L C -0.835 175.996 176.870 -0.064 0.000 1.044 68 L CA -0.250 54.573 54.840 -0.029 0.000 0.810 68 L CB 1.040 43.076 42.059 -0.040 0.000 1.193 68 L HN 0.733 nan 8.230 nan 0.000 0.425 69 C N 3.020 122.287 119.300 -0.055 0.000 2.595 69 C HA 1.011 5.471 4.460 -0.001 0.000 0.338 69 C C 0.512 175.458 174.990 -0.074 0.000 1.219 69 C CA -0.318 58.661 59.018 -0.064 0.000 1.811 69 C CB 1.243 28.957 27.740 -0.044 0.000 2.313 69 C HN 1.029 nan 8.230 nan 0.000 0.499 70 G N 1.037 109.791 108.800 -0.077 0.000 2.347 70 G HA2 0.348 4.308 3.960 -0.001 0.000 0.321 70 G HA3 0.348 4.308 3.960 -0.001 0.000 0.321 70 G C -2.074 172.777 174.900 -0.081 0.000 1.412 70 G CA -0.456 44.597 45.100 -0.078 0.000 0.990 70 G HN 0.597 nan 8.290 nan 0.000 0.637 71 E N 0.341 120.495 120.200 -0.076 0.000 2.235 71 E HA 0.508 4.857 4.350 -0.001 0.000 0.252 71 E C -0.401 176.151 176.600 -0.079 0.000 0.886 71 E CA -0.571 55.788 56.400 -0.068 0.000 0.767 71 E CB 1.209 30.875 29.700 -0.057 0.000 1.205 71 E HN 0.826 nan 8.360 nan 0.000 0.421 72 I N 0.238 120.763 120.570 -0.075 0.000 2.468 72 I HA 0.453 4.623 4.170 -0.001 0.000 0.285 72 I C -0.382 175.709 176.117 -0.043 0.000 1.039 72 I CA -0.703 60.537 61.300 -0.101 0.000 1.074 72 I CB 2.003 39.876 38.000 -0.211 0.000 1.228 72 I HN -0.032 nan 8.210 nan 0.000 0.436 73 T N 4.805 119.336 114.554 -0.039 0.000 2.794 73 T HA 0.415 4.764 4.350 -0.001 0.000 0.304 73 T C -0.037 174.684 174.700 0.035 0.000 0.973 73 T CA -0.080 62.022 62.100 0.003 0.000 0.972 73 T CB 0.412 69.275 68.868 -0.009 0.000 0.952 73 T HN 0.750 nan 8.240 nan 0.000 0.509 74 S N 2.917 118.674 115.700 0.096 0.000 2.671 74 S HA 0.720 5.189 4.470 -0.001 0.000 0.277 74 S C -1.049 173.634 174.600 0.138 0.000 1.165 74 S CA -0.871 57.426 58.200 0.162 0.000 0.822 74 S CB 1.623 65.050 63.200 0.379 0.000 1.150 74 S HN 0.671 nan 8.310 nan 0.000 0.479 75 M N 2.837 122.506 119.600 0.115 0.000 2.693 75 M HA 0.660 5.139 4.480 -0.001 0.000 0.224 75 M C -0.994 175.327 176.300 0.035 0.000 1.149 75 M CA -0.074 55.267 55.300 0.067 0.000 0.622 75 M CB 0.550 33.181 32.600 0.051 0.000 1.443 75 M HN 0.741 nan 8.290 nan 0.000 0.431 76 A N 1.979 124.801 122.820 0.004 0.000 2.520 76 A HA 0.773 5.092 4.320 -0.001 0.000 0.298 76 A C -1.216 176.284 177.584 -0.140 0.000 1.051 76 A CA -0.701 51.284 52.037 -0.087 0.000 0.690 76 A CB 1.537 20.441 19.000 -0.160 0.000 1.281 76 A HN 0.629 nan 8.150 nan 0.000 0.402 77 M N 2.309 121.833 119.600 -0.127 0.000 2.094 77 M HA 0.387 4.867 4.480 -0.001 0.000 0.348 77 M C -1.177 174.999 176.300 -0.206 0.000 1.267 77 M CA 0.143 55.368 55.300 -0.124 0.000 1.125 77 M CB 0.175 32.735 32.600 -0.068 0.000 1.527 77 M HN 0.543 nan 8.290 nan 0.000 0.447 78 I N 2.361 122.750 120.570 -0.301 0.000 2.474 78 I HA 0.226 4.396 4.170 -0.001 0.000 0.294 78 I C -0.113 175.756 176.117 -0.413 0.000 1.005 78 I CA -0.366 60.671 61.300 -0.438 0.000 1.113 78 I CB 1.861 39.416 38.000 -0.742 0.000 1.289 78 I HN 0.429 nan 8.210 nan 0.000 0.436 79 D N 4.990 125.222 120.400 -0.279 0.000 2.479 79 D HA 0.125 4.764 4.640 -0.001 0.000 0.218 79 D C 0.624 176.855 176.300 -0.115 0.000 1.131 79 D CA -0.101 53.822 54.000 -0.130 0.000 0.916 79 D CB 0.339 41.109 40.800 -0.049 0.000 1.022 79 D HN 0.362 nan 8.370 nan 0.000 0.515 80 Y N 1.435 121.762 120.300 0.046 0.000 2.256 80 Y HA -0.209 4.341 4.550 -0.001 0.000 0.288 80 Y C 2.419 178.354 175.900 0.058 0.000 1.155 80 Y CA 0.939 59.074 58.100 0.058 0.000 1.203 80 Y CB -0.021 38.477 38.460 0.063 0.000 0.980 80 Y HN 0.390 nan 8.280 nan 0.000 0.530 81 Q N 0.080 119.996 119.800 0.193 0.000 2.084 81 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 81 Q C 2.401 178.475 176.000 0.123 0.000 0.978 81 Q CA 1.428 57.318 55.803 0.144 0.000 0.844 81 Q CB -0.420 28.387 28.738 0.115 0.000 0.898 81 Q HN 0.505 nan 8.270 nan 0.000 0.426 82 R N 0.570 121.123 120.500 0.088 0.000 2.073 82 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 82 R C 2.352 178.688 176.300 0.061 0.000 1.134 82 R CA 1.575 57.717 56.100 0.070 0.000 0.952 82 R CB -0.157 30.161 30.300 0.031 0.000 0.850 82 R HN 0.254 nan 8.270 nan 0.000 0.433 83 V N -1.748 118.193 119.914 0.045 0.000 2.626 83 V HA -0.074 4.046 4.120 -0.001 0.000 0.252 83 V C 1.886 178.023 176.094 0.072 0.000 1.067 83 V CA 1.386 63.711 62.300 0.042 0.000 1.081 83 V CB -0.085 31.754 31.823 0.028 0.000 0.686 83 V HN 0.110 nan 8.190 nan 0.000 0.468 84 V N 0.683 120.661 119.914 0.107 0.000 2.379 84 V HA -0.046 4.074 4.120 -0.001 0.000 0.243 84 V C 2.912 179.068 176.094 0.102 0.000 1.035 84 V CA 2.187 64.550 62.300 0.105 0.000 1.035 84 V CB -0.712 31.187 31.823 0.126 0.000 0.673 84 V HN 0.435 nan 8.190 nan 0.000 0.457 85 R N 0.123 120.709 120.500 0.144 0.000 2.092 85 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 85 R C 1.996 178.368 176.300 0.120 0.000 1.119 85 R CA 1.598 57.831 56.100 0.221 0.000 0.970 85 R CB -0.374 30.112 30.300 0.310 0.000 0.864 85 R HN 0.475 nan 8.270 nan 0.000 0.440 86 D N -0.298 120.133 120.400 0.050 0.000 2.144 86 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 86 D C 1.709 177.980 176.300 -0.049 0.000 0.978 86 D CA 1.382 55.354 54.000 -0.047 0.000 0.833 86 D CB -0.213 40.576 40.800 -0.018 0.000 0.961 86 D HN 0.140 nan 8.370 nan 0.000 0.470 87 T N 0.641 115.194 114.554 -0.002 0.000 2.821 87 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 87 T C 2.166 176.889 174.700 0.038 0.000 1.046 87 T CA 0.482 62.590 62.100 0.013 0.000 1.139 87 T CB -0.054 68.821 68.868 0.012 0.000 0.871 87 T HN 0.175 nan 8.240 nan 0.000 0.454 88 I N 0.808 121.390 120.570 0.020 0.000 2.353 88 I HA -0.102 4.068 4.170 -0.001 0.000 0.248 88 I C 2.581 178.724 176.117 0.043 0.000 1.119 88 I CA 1.076 62.402 61.300 0.043 0.000 1.417 88 I CB -0.284 37.748 38.000 0.053 0.000 1.078 88 I HN 0.171 nan 8.210 nan 0.000 0.421 89 K N 0.716 121.011 120.400 -0.176 0.000 2.025 89 K HA -0.279 4.041 4.320 -0.001 0.000 0.207 89 K C 2.301 178.773 176.600 -0.213 0.000 1.049 89 K CA 1.765 57.763 56.287 -0.481 0.000 0.933 89 K CB -0.224 31.620 32.500 -1.094 0.000 0.714 89 K HN 0.305 nan 8.250 nan 0.000 0.438 90 H N 0.608 119.561 119.070 -0.195 0.000 2.352 90 H HA -0.084 4.471 4.556 -0.001 0.000 0.299 90 H C 1.778 177.051 175.328 -0.092 0.000 1.097 90 H CA 2.250 58.225 56.048 -0.121 0.000 1.311 90 H CB -0.097 29.618 29.762 -0.078 0.000 1.377 90 H HN 0.227 nan 8.280 nan 0.000 0.504 91 I N -0.752 119.804 120.570 -0.024 0.000 2.454 91 I HA -0.093 4.077 4.170 -0.001 0.000 0.254 91 I C 1.751 177.710 176.117 -0.263 0.000 1.156 91 I CA 1.259 62.508 61.300 -0.086 0.000 1.433 91 I CB -0.037 38.003 38.000 0.066 0.000 1.082 91 I HN 0.680 nan 8.210 nan 0.000 0.432 92 G N -0.409 108.243 108.800 -0.247 0.000 2.159 92 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.170 92 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.170 92 G C -0.212 174.515 174.900 -0.289 0.000 1.007 92 G CA -0.727 44.200 45.100 -0.289 0.000 0.672 92 G HN 0.206 nan 8.290 nan 0.000 0.507 93 Y N 2.304 122.640 120.300 0.060 0.000 2.751 93 Y HA 0.447 4.997 4.550 -0.001 0.000 0.333 93 Y C 1.040 177.130 175.900 0.317 0.000 1.122 93 Y CA -0.484 57.718 58.100 0.170 0.000 1.367 93 Y CB 0.771 39.340 38.460 0.181 0.000 1.242 93 Y HN 0.307 nan 8.280 nan 0.000 0.505 94 D N -2.596 118.040 120.400 0.394 0.000 2.473 94 D HA 0.067 4.707 4.640 -0.001 0.000 0.242 94 D C -0.142 176.318 176.300 0.266 0.000 1.106 94 D CA 0.175 54.456 54.000 0.469 0.000 0.854 94 D CB 0.379 41.419 40.800 0.400 0.000 1.192 94 D HN 0.138 nan 8.370 nan 0.000 0.503 95 D N 0.151 120.682 120.400 0.218 0.000 2.272 95 D HA 0.278 4.917 4.640 -0.001 0.000 0.247 95 D C 0.804 177.196 176.300 0.153 0.000 0.990 95 D CA -0.397 53.692 54.000 0.148 0.000 0.931 95 D CB 2.333 43.204 40.800 0.118 0.000 1.195 95 D HN -0.149 nan 8.370 nan 0.000 0.477 96 S N 0.811 116.569 115.700 0.096 0.000 2.344 96 S HA -0.176 4.293 4.470 -0.001 0.000 0.217 96 S C 1.921 176.570 174.600 0.082 0.000 1.033 96 S CA 1.348 59.590 58.200 0.071 0.000 1.017 96 S CB -0.316 62.906 63.200 0.036 0.000 0.941 96 S HN 0.658 nan 8.310 nan 0.000 0.430 97 A N 1.530 124.398 122.820 0.080 0.000 2.139 97 A HA -0.162 4.158 4.320 -0.001 0.000 0.221 97 A C 1.864 179.518 177.584 0.118 0.000 1.159 97 A CA 1.448 53.535 52.037 0.082 0.000 0.662 97 A CB -0.560 18.485 19.000 0.074 0.000 0.796 97 A HN 0.513 nan 8.150 nan 0.000 0.463 98 K N -1.622 118.882 120.400 0.173 0.000 2.504 98 K HA 0.149 4.469 4.320 -0.001 0.000 0.195 98 K C 1.184 177.977 176.600 0.322 0.000 1.036 98 K CA 0.507 56.954 56.287 0.266 0.000 0.984 98 K CB -0.153 32.551 32.500 0.340 0.000 0.788 98 K HN 0.708 nan 8.250 nan 0.000 0.488 99 G N 0.594 109.502 108.800 0.181 0.000 2.159 99 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.227 99 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.227 99 G C -0.209 174.656 174.900 -0.058 0.000 0.986 99 G CA -0.467 44.669 45.100 0.060 0.000 0.651 99 G HN 0.218 nan 8.290 nan 0.000 0.523 100 F N -0.111 119.810 119.950 -0.047 0.000 2.680 100 F HA 0.509 5.036 4.527 -0.001 0.000 0.315 100 F C -1.863 174.011 175.800 0.125 0.000 1.099 100 F CA -1.119 56.815 58.000 -0.110 0.000 1.033 100 F CB 2.063 40.710 39.000 -0.588 0.000 1.285 100 F HN -0.010 nan 8.300 nan 0.000 0.457 101 D N 3.339 123.973 120.400 0.390 0.000 2.602 101 D HA 0.219 4.859 4.640 -0.001 0.000 0.245 101 D C 0.556 177.028 176.300 0.287 0.000 1.325 101 D CA -0.502 53.682 54.000 0.307 0.000 0.952 101 D CB 0.762 41.628 40.800 0.109 0.000 1.317 101 D HN 0.249 nan 8.370 nan 0.000 0.577 102 F N 3.391 123.477 119.950 0.226 0.000 2.287 102 F HA -0.029 4.497 4.527 -0.001 0.000 0.301 102 F C 1.329 177.205 175.800 0.127 0.000 1.069 102 F CA 0.950 59.053 58.000 0.172 0.000 1.372 102 F CB -0.407 38.672 39.000 0.132 0.000 1.056 102 F HN 0.177 nan 8.300 nan 0.000 0.523 103 K N 0.126 120.130 120.400 -0.660 0.000 2.305 103 K HA 0.043 4.363 4.320 -0.001 0.000 0.199 103 K C 1.763 178.253 176.600 -0.184 0.000 1.047 103 K CA 1.362 57.341 56.287 -0.513 0.000 0.976 103 K CB -0.203 31.919 32.500 -0.630 0.000 0.765 103 K HN 0.539 nan 8.250 nan 0.000 0.474 104 T N -1.990 112.503 114.554 -0.103 0.000 2.971 104 T HA 0.066 4.416 4.350 -0.001 0.000 0.252 104 T C 1.330 176.025 174.700 -0.009 0.000 1.022 104 T CA -0.391 61.680 62.100 -0.047 0.000 0.980 104 T CB -0.820 68.018 68.868 -0.051 0.000 1.044 104 T HN 0.281 nan 8.240 nan 0.000 0.501 105 C N 2.512 121.840 119.300 0.046 0.000 2.703 105 C HA 0.504 4.963 4.460 -0.001 0.000 0.411 105 C C 0.377 175.408 174.990 0.067 0.000 1.290 105 C CA -1.349 57.703 59.018 0.057 0.000 2.054 105 C CB -1.405 26.481 27.740 0.244 0.000 2.732 105 C HN 0.459 nan 8.230 nan 0.000 0.650 106 N N 0.820 119.541 118.700 0.036 0.000 2.411 106 N HA 0.448 5.187 4.740 -0.001 0.000 0.259 106 N C -0.759 174.798 175.510 0.078 0.000 1.103 106 N CA -0.173 52.900 53.050 0.039 0.000 0.954 106 N CB 1.068 39.558 38.487 0.006 0.000 1.085 106 N HN 0.638 nan 8.380 nan 0.000 0.485 107 V N 4.602 124.564 119.914 0.080 0.000 2.257 107 V HA 0.204 4.324 4.120 -0.001 0.000 0.269 107 V C -0.157 175.973 176.094 0.060 0.000 1.040 107 V CA -0.593 61.761 62.300 0.089 0.000 0.813 107 V CB -0.006 31.883 31.823 0.110 0.000 1.065 107 V HN 0.549 nan 8.190 nan 0.000 0.457 108 L N 5.146 126.394 121.223 0.043 0.000 2.283 108 L HA 0.438 4.777 4.340 -0.001 0.000 0.287 108 L C -0.234 176.639 176.870 0.004 0.000 1.073 108 L CA -0.412 54.441 54.840 0.020 0.000 0.822 108 L CB 1.121 43.187 42.059 0.011 0.000 1.186 108 L HN 0.295 nan 8.230 nan 0.000 0.436 109 V N 3.348 123.257 119.914 -0.009 0.000 2.348 109 V HA 0.311 4.430 4.120 -0.001 0.000 0.270 109 V C 0.857 176.903 176.094 -0.080 0.000 1.037 109 V CA -0.135 62.129 62.300 -0.060 0.000 0.872 109 V CB 1.186 32.964 31.823 -0.075 0.000 1.002 109 V HN 0.889 nan 8.190 nan 0.000 0.464 110 A N 5.866 128.633 122.820 -0.088 0.000 2.713 110 A HA 0.395 4.715 4.320 -0.001 0.000 0.296 110 A C 0.232 177.752 177.584 -0.107 0.000 1.255 110 A CA -0.202 51.789 52.037 -0.077 0.000 0.955 110 A CB 0.037 19.005 19.000 -0.052 0.000 1.149 110 A HN 0.610 nan 8.150 nan 0.000 0.538 111 L N 1.032 122.150 121.223 -0.176 0.000 2.380 111 L HA 0.314 4.653 4.340 -0.001 0.000 0.273 111 L C -0.695 176.082 176.870 -0.154 0.000 1.138 111 L CA 0.587 55.294 54.840 -0.222 0.000 0.832 111 L CB 0.742 42.511 42.059 -0.484 0.000 1.124 111 L HN 0.301 nan 8.230 nan 0.000 0.454 112 E N 5.392 125.530 120.200 -0.103 0.000 2.113 112 E HA 0.248 4.598 4.350 -0.001 0.000 0.273 112 E C -0.880 175.704 176.600 -0.026 0.000 0.924 112 E CA -0.306 56.062 56.400 -0.053 0.000 0.764 112 E CB 1.933 31.608 29.700 -0.042 0.000 1.104 112 E HN 0.488 nan 8.360 nan 0.000 0.406 113 Q N 3.008 122.818 119.800 0.016 0.000 2.327 113 Q HA 0.214 4.554 4.340 -0.001 0.000 0.270 113 Q C -0.569 175.468 176.000 0.061 0.000 1.022 113 Q CA -0.448 55.395 55.803 0.067 0.000 0.773 113 Q CB 1.217 30.059 28.738 0.173 0.000 1.251 113 Q HN 0.370 nan 8.270 nan 0.000 0.457 114 Q N 0.627 120.454 119.800 0.046 0.000 2.442 114 Q HA 0.292 4.631 4.340 -0.001 0.000 0.175 114 Q C 0.393 176.426 176.000 0.054 0.000 1.096 114 Q CA 0.277 56.103 55.803 0.038 0.000 1.009 114 Q CB 0.452 29.203 28.738 0.021 0.000 2.678 114 Q HN 0.661 nan 8.270 nan 0.000 0.509 115 S N -1.769 113.957 115.700 0.043 0.000 3.330 115 S HA 0.283 4.752 4.470 -0.001 0.000 0.259 115 S C -2.341 172.283 174.600 0.041 0.000 1.095 115 S CA -0.262 57.967 58.200 0.047 0.000 0.841 115 S CB -0.244 62.979 63.200 0.039 0.000 0.890 115 S HN 0.486 nan 8.310 nan 0.000 0.446 130 D N 1.018 121.448 120.400 0.051 0.000 2.894 130 D HA 0.207 4.847 4.640 -0.001 0.000 0.273 130 D C 1.219 177.545 176.300 0.043 0.000 1.328 130 D CA 0.114 54.144 54.000 0.050 0.000 0.845 130 D CB 0.875 41.701 40.800 0.043 0.000 1.072 130 D HN 0.053 nan 8.370 nan 0.000 0.484 131 V N 0.604 120.544 119.914 0.042 0.000 2.215 131 V HA 0.061 4.181 4.120 -0.001 0.000 0.246 131 V C 1.356 177.465 176.094 0.024 0.000 1.047 131 V CA 1.470 63.789 62.300 0.031 0.000 0.999 131 V CB -0.992 30.849 31.823 0.030 0.000 0.635 131 V HN 0.556 nan 8.190 nan 0.000 0.450 132 G N -1.004 107.808 108.800 0.021 0.000 3.162 132 G HA2 0.448 4.408 3.960 -0.001 0.000 0.599 132 G HA3 0.448 4.408 3.960 -0.001 0.000 0.599 132 G C -0.561 174.332 174.900 -0.012 0.000 1.335 132 G CA -0.549 44.563 45.100 0.019 0.000 1.091 132 G HN 1.049 nan 8.290 nan 0.000 0.570 133 A N 1.192 124.001 122.820 -0.019 0.000 2.548 133 A HA 0.614 4.933 4.320 -0.001 0.000 0.247 133 A C 1.325 178.867 177.584 -0.071 0.000 1.067 133 A CA 1.067 53.044 52.037 -0.100 0.000 0.757 133 A CB 0.439 19.361 19.000 -0.130 0.000 0.996 133 A HN 2.226 nan 8.150 nan 0.000 0.504 134 G N 2.376 111.116 108.800 -0.099 0.000 2.390 134 G HA2 0.489 4.448 3.960 -0.001 0.000 0.270 134 G HA3 0.489 4.448 3.960 -0.001 0.000 0.270 134 G C -0.651 174.209 174.900 -0.068 0.000 1.211 134 G CA 0.028 45.084 45.100 -0.072 0.000 0.842 134 G HN 0.972 nan 8.290 nan 0.000 0.519 135 D N 0.583 120.960 120.400 -0.039 0.000 7.535 135 D HA -0.134 4.505 4.640 -0.001 0.000 0.259 135 D C 0.158 176.455 176.300 -0.006 0.000 2.071 135 D CA 0.567 54.552 54.000 -0.025 0.000 1.897 135 D CB 0.093 40.872 40.800 -0.035 0.000 0.821 135 D HN 0.440 nan 8.370 nan 0.000 0.521 136 Q N 0.469 120.276 119.800 0.011 0.000 2.658 136 Q HA 0.240 4.579 4.340 -0.001 0.000 0.367 136 Q C 0.822 176.842 176.000 0.033 0.000 1.107 136 Q CA 1.528 57.349 55.803 0.030 0.000 1.128 136 Q CB 0.514 29.264 28.738 0.021 0.000 1.099 136 Q HN 0.644 nan 8.270 nan 0.000 0.418 137 G N 1.170 110.010 108.800 0.067 0.000 2.684 137 G HA2 0.580 4.539 3.960 -0.001 0.000 0.290 137 G HA3 0.580 4.539 3.960 -0.001 0.000 0.290 137 G C -1.928 173.005 174.900 0.055 0.000 1.425 137 G CA -0.618 44.519 45.100 0.061 0.000 0.822 137 G HN 0.427 nan 8.290 nan 0.000 0.482 138 L N 0.409 121.624 121.223 -0.013 0.000 2.568 138 L HA 0.758 5.098 4.340 -0.001 0.000 0.262 138 L C -1.092 175.607 176.870 -0.285 0.000 0.980 138 L CA -0.529 54.214 54.840 -0.161 0.000 0.882 138 L CB 1.520 43.457 42.059 -0.203 0.000 1.198 138 L HN 0.468 nan 8.230 nan 0.000 0.425 139 M N 4.225 123.696 119.600 -0.215 0.000 2.367 139 M HA 0.602 5.082 4.480 -0.001 0.000 0.339 139 M C -0.855 175.258 176.300 -0.312 0.000 1.177 139 M CA 0.170 55.374 55.300 -0.159 0.000 1.068 139 M CB 1.353 33.988 32.600 0.058 0.000 1.602 139 M HN 0.321 nan 8.290 nan 0.000 0.457 140 F N -0.162 119.850 119.950 0.103 0.000 2.507 140 F HA 0.842 5.369 4.527 -0.001 0.000 0.327 140 F C 0.679 176.553 175.800 0.123 0.000 1.068 140 F CA -0.872 57.195 58.000 0.111 0.000 0.965 140 F CB 2.011 41.082 39.000 0.118 0.000 1.192 140 F HN 0.559 nan 8.300 nan 0.000 0.476 141 G N 0.771 109.748 108.800 0.296 0.000 2.638 141 G HA2 0.546 4.506 3.960 -0.001 0.000 0.302 141 G HA3 0.546 4.506 3.960 -0.001 0.000 0.302 141 G C -2.647 172.285 174.900 0.053 0.000 1.365 141 G CA -0.614 44.570 45.100 0.140 0.000 0.987 141 G HN 0.531 nan 8.290 nan 0.000 0.495 142 Y N 0.573 120.656 120.300 -0.362 0.000 2.534 142 Y HA 0.743 5.293 4.550 -0.001 0.000 0.345 142 Y C -0.630 175.110 175.900 -0.266 0.000 1.031 142 Y CA -0.494 57.325 58.100 -0.468 0.000 1.022 142 Y CB 2.401 40.288 38.460 -0.955 0.000 1.292 142 Y HN 1.107 nan 8.280 nan 0.000 0.459 143 A N 2.784 125.020 122.820 -0.973 0.000 2.594 143 A HA 0.662 4.981 4.320 -0.001 0.000 0.296 143 A C -1.457 175.674 177.584 -0.756 0.000 1.061 143 A CA -0.171 51.507 52.037 -0.598 0.000 0.689 143 A CB 1.672 20.528 19.000 -0.240 0.000 1.280 143 A HN 0.824 nan 8.150 nan 0.000 0.406 144 T N -0.106 114.183 114.554 -0.442 0.000 2.923 144 T HA 0.498 4.848 4.350 -0.001 0.000 0.311 144 T C -0.617 173.996 174.700 -0.146 0.000 1.183 144 T CA 0.229 62.141 62.100 -0.313 0.000 1.020 144 T CB 1.371 70.031 68.868 -0.346 0.000 1.165 144 T HN 0.870 nan 8.240 nan 0.000 0.482 145 D N 2.108 122.455 120.400 -0.087 0.000 2.324 145 D HA -0.030 4.609 4.640 -0.001 0.000 0.235 145 D C 1.243 177.537 176.300 -0.010 0.000 1.095 145 D CA 0.076 54.056 54.000 -0.033 0.000 0.871 145 D CB -0.059 40.734 40.800 -0.012 0.000 0.906 145 D HN 0.890 nan 8.370 nan 0.000 0.522 146 E N 0.464 120.649 120.200 -0.024 0.000 2.409 146 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 146 E C 0.063 176.677 176.600 0.024 0.000 1.024 146 E CA 0.681 57.085 56.400 0.007 0.000 0.861 146 E CB -0.376 29.324 29.700 0.000 0.000 0.788 146 E HN 0.322 nan 8.360 nan 0.000 0.521 147 T N -2.135 112.430 114.554 0.019 0.000 2.883 147 T HA 0.180 4.529 4.350 -0.001 0.000 0.301 147 T C 0.573 175.299 174.700 0.044 0.000 1.158 147 T CA -0.507 61.619 62.100 0.043 0.000 1.007 147 T CB 1.786 70.680 68.868 0.043 0.000 1.186 147 T HN 0.153 nan 8.240 nan 0.000 0.499 148 E N 0.477 120.708 120.200 0.052 0.000 2.268 148 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 148 E C 1.094 177.727 176.600 0.054 0.000 0.995 148 E CA 1.180 57.608 56.400 0.046 0.000 0.836 148 E CB -0.279 29.446 29.700 0.041 0.000 0.763 148 E HN 0.741 nan 8.360 nan 0.000 0.491 149 E N -0.142 120.099 120.200 0.068 0.000 2.347 149 E HA 0.032 4.382 4.350 -0.001 0.000 0.196 149 E C 0.261 176.926 176.600 0.108 0.000 1.008 149 E CA 0.755 57.212 56.400 0.094 0.000 0.852 149 E CB -0.109 29.665 29.700 0.123 0.000 0.783 149 E HN 0.345 nan 8.360 nan 0.000 0.505 150 C N 0.438 119.781 119.300 0.072 0.000 4.549 150 C HA -0.155 4.304 4.460 -0.001 0.000 0.290 150 C C -0.172 174.856 174.990 0.062 0.000 1.328 150 C CA 0.006 59.047 59.018 0.039 0.000 2.002 150 C CB -2.053 25.714 27.740 0.045 0.000 1.238 150 C HN 0.352 nan 8.230 nan 0.000 0.780 151 M N -0.899 118.759 119.600 0.097 0.000 2.572 151 M HA 0.454 4.934 4.480 -0.001 0.000 0.299 151 M C -2.516 173.814 176.300 0.050 0.000 1.205 151 M CA -2.357 53.045 55.300 0.170 0.000 0.876 151 M CB 1.385 34.153 32.600 0.280 0.000 1.728 151 M HN -0.290 nan 8.290 nan 0.000 0.458 152 P HA -0.015 nan 4.420 nan 0.000 0.264 152 P C 0.856 178.127 177.300 -0.049 0.000 1.183 152 P CA -0.061 62.887 63.100 -0.254 0.000 0.763 152 P CB 0.404 31.894 31.700 -0.350 0.000 0.807 153 L N 4.513 125.709 121.223 -0.046 0.000 2.042 153 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 153 L C 2.304 179.202 176.870 0.047 0.000 1.076 153 L CA 2.416 57.241 54.840 -0.024 0.000 0.749 153 L CB -1.554 40.407 42.059 -0.164 0.000 0.893 153 L HN 0.380 nan 8.230 nan 0.000 0.432 154 T N -1.201 113.454 114.554 0.167 0.000 2.665 154 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 154 T C 1.870 176.661 174.700 0.152 0.000 1.035 154 T CA 2.066 64.302 62.100 0.227 0.000 1.151 154 T CB -0.374 68.767 68.868 0.455 0.000 0.862 154 T HN 0.346 nan 8.240 nan 0.000 0.438 155 I N 0.544 121.200 120.570 0.143 0.000 2.500 155 I HA 0.073 4.242 4.170 -0.001 0.000 0.252 155 I C 2.239 178.339 176.117 -0.029 0.000 1.142 155 I CA 0.758 62.072 61.300 0.023 0.000 1.451 155 I CB -0.259 37.794 38.000 0.089 0.000 1.093 155 I HN 0.120 nan 8.210 nan 0.000 0.430 156 V N 0.223 120.194 119.914 0.096 0.000 2.295 156 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 156 V C 2.457 178.627 176.094 0.126 0.000 1.049 156 V CA 1.570 63.961 62.300 0.151 0.000 1.024 156 V CB -0.703 31.196 31.823 0.128 0.000 0.648 156 V HN 0.331 nan 8.190 nan 0.000 0.447 157 L N 0.366 121.639 121.223 0.084 0.000 2.046 157 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 157 L C 2.586 179.513 176.870 0.095 0.000 1.077 157 L CA 2.192 57.082 54.840 0.083 0.000 0.747 157 L CB -1.325 40.770 42.059 0.060 0.000 0.896 157 L HN 0.295 nan 8.230 nan 0.000 0.432 158 A N -1.519 121.340 122.820 0.065 0.000 1.908 158 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 158 A C 2.188 179.849 177.584 0.128 0.000 1.181 158 A CA 1.889 53.961 52.037 0.058 0.000 0.627 158 A CB -0.852 18.139 19.000 -0.017 0.000 0.818 158 A HN 0.580 nan 8.150 nan 0.000 0.445 159 H N -0.749 118.418 119.070 0.162 0.000 2.307 159 H HA -0.011 4.545 4.556 -0.001 0.000 0.303 159 H C 2.113 177.513 175.328 0.120 0.000 1.073 159 H CA 1.330 57.495 56.048 0.195 0.000 1.338 159 H CB 0.018 29.901 29.762 0.202 0.000 1.389 159 H HN 0.369 nan 8.280 nan 0.000 0.503 160 K N 0.341 120.866 120.400 0.208 0.000 2.152 160 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 160 K C 1.986 178.621 176.600 0.058 0.000 1.048 160 K CA 0.772 57.108 56.287 0.081 0.000 0.933 160 K CB -0.125 32.421 32.500 0.076 0.000 0.721 160 K HN 0.087 nan 8.250 nan 0.000 0.447 161 L N 1.707 122.993 121.223 0.104 0.000 2.046 161 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 161 L C 1.394 178.324 176.870 0.098 0.000 1.077 161 L CA 1.815 56.715 54.840 0.100 0.000 0.747 161 L CB -0.623 41.510 42.059 0.123 0.000 0.896 161 L HN 0.170 nan 8.230 nan 0.000 0.432 162 N N -2.106 116.688 118.700 0.157 0.000 2.188 162 N HA -0.149 4.591 4.740 -0.001 0.000 0.184 162 N C 1.545 177.106 175.510 0.085 0.000 1.018 162 N CA 1.553 54.735 53.050 0.220 0.000 0.858 162 N CB -0.093 38.655 38.487 0.435 0.000 0.989 162 N HN 0.283 nan 8.380 nan 0.000 0.426 163 T N 0.487 114.940 114.554 -0.168 0.000 2.684 163 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 163 T C 1.837 176.401 174.700 -0.227 0.000 1.036 163 T CA 1.269 63.073 62.100 -0.494 0.000 1.148 163 T CB -0.201 68.375 68.868 -0.486 0.000 0.863 163 T HN 0.250 nan 8.240 nan 0.000 0.436 164 R N 0.951 121.383 120.500 -0.114 0.000 2.091 164 R HA 0.016 4.356 4.340 -0.001 0.000 0.238 164 R C 2.348 178.602 176.300 -0.077 0.000 1.136 164 R CA 1.558 57.611 56.100 -0.078 0.000 0.959 164 R CB -0.406 29.875 30.300 -0.033 0.000 0.856 164 R HN 0.380 nan 8.270 nan 0.000 0.437 165 M N -0.175 119.394 119.600 -0.053 0.000 2.213 165 M HA -0.049 4.431 4.480 -0.001 0.000 0.263 165 M C 2.359 178.599 176.300 -0.099 0.000 1.062 165 M CA 1.677 56.933 55.300 -0.073 0.000 1.105 165 M CB -0.238 32.347 32.600 -0.025 0.000 1.385 165 M HN 0.376 nan 8.290 nan 0.000 0.417 166 A N 0.378 123.159 122.820 -0.066 0.000 1.929 166 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 166 A C 1.716 179.235 177.584 -0.108 0.000 1.176 166 A CA 1.584 53.581 52.037 -0.067 0.000 0.628 166 A CB -0.488 18.514 19.000 0.004 0.000 0.816 166 A HN 0.350 nan 8.150 nan 0.000 0.444 167 D N 0.421 120.752 120.400 -0.114 0.000 2.084 167 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 167 D C 1.944 178.174 176.300 -0.116 0.000 0.990 167 D CA 1.190 55.124 54.000 -0.110 0.000 0.826 167 D CB -0.433 40.306 40.800 -0.102 0.000 0.971 167 D HN 0.438 nan 8.370 nan 0.000 0.453 168 L N 0.395 121.540 121.223 -0.129 0.000 2.191 168 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 168 L C 2.622 179.375 176.870 -0.195 0.000 1.103 168 L CA 0.774 55.520 54.840 -0.156 0.000 0.769 168 L CB -0.282 41.668 42.059 -0.181 0.000 0.908 168 L HN -0.021 nan 8.230 nan 0.000 0.438 169 R N 0.466 120.847 120.500 -0.198 0.000 2.057 169 R HA -0.091 4.249 4.340 -0.001 0.000 0.229 169 R C 2.450 178.656 176.300 -0.156 0.000 1.136 169 R CA 1.213 57.190 56.100 -0.205 0.000 0.952 169 R CB 0.004 30.190 30.300 -0.189 0.000 0.848 169 R HN 0.260 nan 8.270 nan 0.000 0.430 170 R N -0.049 120.369 120.500 -0.137 0.000 2.189 170 R HA -0.033 4.307 4.340 -0.001 0.000 0.218 170 R C 2.355 178.598 176.300 -0.096 0.000 1.074 170 R CA 1.339 57.368 56.100 -0.118 0.000 0.991 170 R CB 0.041 30.268 30.300 -0.122 0.000 0.883 170 R HN 0.335 nan 8.270 nan 0.000 0.457 171 S N -1.200 114.443 115.700 -0.096 0.000 2.377 171 S HA 0.073 4.543 4.470 -0.001 0.000 0.223 171 S C 1.605 176.162 174.600 -0.071 0.000 1.030 171 S CA 0.900 59.054 58.200 -0.076 0.000 0.970 171 S CB 0.437 63.592 63.200 -0.074 0.000 0.830 171 S HN 0.431 nan 8.310 nan 0.000 0.473 172 G N -0.106 108.640 108.800 -0.089 0.000 2.296 172 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.188 172 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.188 172 G C 0.810 175.661 174.900 -0.082 0.000 1.000 172 G CA 0.087 45.141 45.100 -0.077 0.000 0.672 172 G HN 0.516 nan 8.290 nan 0.000 0.483 173 V N 0.827 120.687 119.914 -0.090 0.000 2.324 173 V HA 0.009 4.128 4.120 -0.001 0.000 0.250 173 V C 1.542 177.567 176.094 -0.114 0.000 1.060 173 V CA 2.010 64.263 62.300 -0.079 0.000 1.042 173 V CB -0.272 31.506 31.823 -0.076 0.000 0.650 173 V HN 0.403 nan 8.190 nan 0.000 0.450 174 L N 1.747 122.820 121.223 -0.250 0.000 2.457 174 L HA 0.288 4.628 4.340 -0.001 0.000 0.252 174 L C -1.684 174.832 176.870 -0.591 0.000 1.132 174 L CA -1.046 53.468 54.840 -0.544 0.000 0.938 174 L CB 1.777 43.349 42.059 -0.813 0.000 1.246 174 L HN 0.152 nan 8.230 nan 0.000 0.476 175 P HA -0.104 nan 4.420 nan 0.000 0.242 175 P C 0.963 178.237 177.300 -0.044 0.000 1.197 175 P CA 0.707 63.726 63.100 -0.136 0.000 0.765 175 P CB 0.077 31.774 31.700 -0.006 0.000 0.936 176 W N -1.653 119.650 121.300 0.005 0.000 3.077 176 W HA 0.267 4.926 4.660 -0.001 0.000 0.266 176 W C 0.051 176.588 176.519 0.031 0.000 1.300 176 W CA -0.599 56.760 57.345 0.023 0.000 1.586 176 W CB -1.005 28.467 29.460 0.020 0.000 1.103 176 W HN -0.233 nan 8.180 nan 0.000 0.652 177 L N 3.076 124.104 121.223 -0.324 0.000 2.455 177 L HA 0.179 4.519 4.340 -0.001 0.000 0.272 177 L C 0.415 177.210 176.870 -0.124 0.000 1.174 177 L CA 0.170 54.840 54.840 -0.284 0.000 0.869 177 L CB 0.200 41.930 42.059 -0.547 0.000 1.130 177 L HN -0.090 nan 8.230 nan 0.000 0.474 178 R N 5.214 125.665 120.500 -0.082 0.000 2.832 178 R HA 0.392 4.732 4.340 -0.001 0.000 0.271 178 R C -1.589 174.612 176.300 -0.166 0.000 0.996 178 R CA -1.637 54.391 56.100 -0.121 0.000 0.977 178 R CB 0.960 31.210 30.300 -0.083 0.000 1.168 178 R HN 0.377 nan 8.270 nan 0.000 0.482 179 P HA -0.208 nan 4.420 nan 0.000 0.216 179 P C 0.008 177.287 177.300 -0.036 0.000 1.157 179 P CA 1.414 64.385 63.100 -0.215 0.000 0.880 179 P CB -0.038 31.335 31.700 -0.547 0.000 0.791 180 D N 0.100 120.522 120.400 0.036 0.000 2.348 180 D HA 0.267 4.906 4.640 -0.001 0.000 0.253 180 D C -0.171 176.146 176.300 0.029 0.000 1.161 180 D CA 0.138 54.222 54.000 0.140 0.000 0.876 180 D CB 0.198 41.194 40.800 0.327 0.000 1.160 180 D HN 0.097 nan 8.370 nan 0.000 0.459 181 S N 2.272 118.081 115.700 0.182 0.000 2.596 181 S HA 0.615 5.085 4.470 -0.001 0.000 0.270 181 S C -1.000 173.759 174.600 0.265 0.000 1.155 181 S CA -1.151 57.165 58.200 0.192 0.000 0.827 181 S CB 2.049 65.323 63.200 0.124 0.000 1.130 181 S HN 0.431 nan 8.310 nan 0.000 0.467 182 K N 0.371 120.925 120.400 0.255 0.000 2.501 182 K HA 0.670 4.990 4.320 -0.001 0.000 0.252 182 K C -1.667 175.038 176.600 0.175 0.000 0.934 182 K CA -0.329 56.082 56.287 0.206 0.000 0.797 182 K CB 2.254 34.888 32.500 0.223 0.000 1.270 182 K HN 0.807 nan 8.250 nan 0.000 0.431 183 T N 2.825 117.463 114.554 0.141 0.000 2.893 183 T HA 0.375 4.724 4.350 -0.001 0.000 0.293 183 T C -1.444 173.317 174.700 0.101 0.000 1.027 183 T CA -0.664 61.516 62.100 0.133 0.000 0.988 183 T CB 1.737 70.691 68.868 0.143 0.000 1.043 183 T HN 0.527 nan 8.240 nan 0.000 0.461 184 Q N 1.525 121.385 119.800 0.100 0.000 2.271 184 Q HA 0.638 4.977 4.340 -0.001 0.000 0.268 184 Q C -1.594 174.457 176.000 0.086 0.000 1.021 184 Q CA -0.759 55.091 55.803 0.079 0.000 0.802 184 Q CB 2.879 31.656 28.738 0.065 0.000 1.282 184 Q HN 0.381 nan 8.270 nan 0.000 0.431 185 V N 1.755 121.720 119.914 0.085 0.000 2.483 185 V HA 0.474 4.594 4.120 -0.001 0.000 0.297 185 V C -0.350 175.809 176.094 0.108 0.000 1.027 185 V CA -0.552 61.802 62.300 0.090 0.000 0.855 185 V CB 1.930 33.808 31.823 0.091 0.000 0.995 185 V HN 0.798 nan 8.190 nan 0.000 0.424 186 T N 4.871 119.481 114.554 0.093 0.000 2.791 186 T HA 0.707 5.057 4.350 -0.001 0.000 0.288 186 T C -0.913 173.870 174.700 0.138 0.000 0.999 186 T CA -0.340 61.821 62.100 0.101 0.000 0.952 186 T CB 1.127 70.001 68.868 0.009 0.000 0.938 186 T HN 0.346 nan 8.240 nan 0.000 0.444 187 V N 5.682 125.723 119.914 0.211 0.000 2.581 187 V HA 0.454 4.574 4.120 -0.001 0.000 0.303 187 V C 0.113 176.348 176.094 0.235 0.000 1.041 187 V CA -0.940 61.447 62.300 0.145 0.000 0.907 187 V CB 1.936 33.743 31.823 -0.025 0.000 0.994 187 V HN 0.879 nan 8.190 nan 0.000 0.442 188 Q N 2.656 122.550 119.800 0.156 0.000 2.279 188 Q HA 0.455 4.795 4.340 -0.001 0.000 0.256 188 Q C -1.440 174.695 176.000 0.224 0.000 0.937 188 Q CA -0.070 55.889 55.803 0.259 0.000 0.933 188 Q CB 1.201 30.075 28.738 0.227 0.000 1.189 188 Q HN 0.653 nan 8.270 nan 0.000 0.417 189 Y N 0.465 121.020 120.300 0.426 0.000 2.772 189 Y HA 0.727 5.277 4.550 -0.001 0.000 0.324 189 Y C -0.175 175.881 175.900 0.261 0.000 1.169 189 Y CA -1.156 57.219 58.100 0.458 0.000 1.198 189 Y CB 1.294 40.303 38.460 0.916 0.000 1.402 189 Y HN 0.272 nan 8.280 nan 0.000 0.577 190 V N 0.655 120.736 119.914 0.279 0.000 2.851 190 V HA 0.175 4.295 4.120 -0.001 0.000 0.290 190 V C -0.948 175.125 176.094 -0.034 0.000 1.330 190 V CA -1.085 61.241 62.300 0.043 0.000 0.944 190 V CB 1.899 33.768 31.823 0.076 0.000 1.090 190 V HN 0.712 nan 8.190 nan 0.000 0.436 191 Q N 2.007 121.711 119.800 -0.161 0.000 2.631 191 Q HA 0.417 4.756 4.340 -0.001 0.000 0.210 191 Q C -0.066 175.913 176.000 -0.035 0.000 1.094 191 Q CA 0.371 56.098 55.803 -0.125 0.000 1.055 191 Q CB 0.460 29.101 28.738 -0.161 0.000 1.261 191 Q HN 0.717 nan 8.270 nan 0.000 0.615 192 D N 0.120 120.510 120.400 -0.016 0.000 2.491 192 D HA 0.056 4.695 4.640 -0.001 0.000 0.232 192 D C -1.105 175.203 176.300 0.014 0.000 1.334 192 D CA -0.280 53.724 54.000 0.006 0.000 0.909 192 D CB -0.092 40.721 40.800 0.021 0.000 1.513 192 D HN 0.608 nan 8.370 nan 0.000 0.514 193 N N 1.771 120.478 118.700 0.012 0.000 2.726 193 N HA -0.235 4.505 4.740 -0.001 0.000 0.263 193 N C 0.754 176.283 175.510 0.032 0.000 0.947 193 N CA 1.707 54.770 53.050 0.021 0.000 0.838 193 N CB -0.387 38.112 38.487 0.020 0.000 0.923 193 N HN 0.700 nan 8.380 nan 0.000 0.559 194 G N -2.436 106.386 108.800 0.038 0.000 3.594 194 G HA2 0.562 4.521 3.960 -0.001 0.000 0.107 194 G HA3 0.562 4.521 3.960 -0.001 0.000 0.107 194 G C -1.121 173.817 174.900 0.064 0.000 1.307 194 G CA 0.355 45.492 45.100 0.061 0.000 1.089 194 G HN 1.052 nan 8.290 nan 0.000 0.364 195 A N -1.427 121.414 122.820 0.035 0.000 2.602 195 A HA 0.644 4.963 4.320 -0.001 0.000 0.301 195 A C -0.103 177.489 177.584 0.014 0.000 0.972 195 A CA 0.235 52.274 52.037 0.004 0.000 0.704 195 A CB 0.132 19.125 19.000 -0.013 0.000 1.264 195 A HN 2.066 nan 8.150 nan 0.000 0.410 196 V N 1.011 120.935 119.914 0.017 0.000 4.591 196 V HA -0.221 3.898 4.120 -0.001 0.000 0.449 196 V C -0.100 176.117 176.094 0.204 0.000 0.685 196 V CA 1.820 64.201 62.300 0.135 0.000 1.751 196 V CB -1.395 30.496 31.823 0.113 0.000 2.089 196 V HN 0.786 nan 8.190 nan 0.000 0.491 197 I N 7.413 128.143 120.570 0.266 0.000 2.410 197 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 197 I C -1.959 174.262 176.117 0.174 0.000 1.009 197 I CA -1.948 59.468 61.300 0.194 0.000 1.111 197 I CB 2.604 40.670 38.000 0.111 0.000 1.262 197 I HN 0.356 nan 8.210 nan 0.000 0.443 198 P HA 0.090 nan 4.420 nan 0.000 0.271 198 P C 0.272 177.516 177.300 -0.095 0.000 1.216 198 P CA -0.047 62.765 63.100 -0.480 0.000 0.771 198 P CB 2.296 33.635 31.700 -0.602 0.000 0.864 199 V N 3.256 123.119 119.914 -0.085 0.000 2.806 199 V HA 0.143 4.263 4.120 -0.001 0.000 0.239 199 V C 1.112 177.314 176.094 0.180 0.000 1.113 199 V CA 1.222 63.575 62.300 0.088 0.000 1.137 199 V CB -0.464 31.407 31.823 0.079 0.000 0.865 199 V HN 0.732 nan 8.190 nan 0.000 0.482 200 R N -1.279 119.286 120.500 0.108 0.000 2.709 200 R HA 0.530 4.869 4.340 -0.001 0.000 0.270 200 R C -1.939 174.402 176.300 0.068 0.000 1.038 200 R CA -0.748 55.447 56.100 0.159 0.000 0.872 200 R CB 1.625 31.987 30.300 0.104 0.000 1.259 200 R HN -0.166 nan 8.270 nan 0.000 0.473 201 V N 3.398 123.361 119.914 0.081 0.000 2.405 201 V HA 0.034 4.153 4.120 -0.001 0.000 0.264 201 V C 1.252 177.366 176.094 0.035 0.000 1.048 201 V CA -0.184 62.139 62.300 0.039 0.000 0.966 201 V CB 0.502 32.340 31.823 0.025 0.000 1.015 201 V HN 0.782 nan 8.190 nan 0.000 0.477 202 H N 3.819 122.879 119.070 -0.017 0.000 2.299 202 H HA -0.014 4.541 4.556 -0.001 0.000 0.302 202 H C 0.967 176.251 175.328 -0.074 0.000 1.078 202 H CA 1.921 57.957 56.048 -0.020 0.000 1.323 202 H CB 0.725 30.498 29.762 0.017 0.000 1.381 202 H HN 0.631 nan 8.280 nan 0.000 0.498 203 T N -0.466 114.193 114.554 0.175 0.000 2.889 203 T HA 0.522 4.871 4.350 -0.001 0.000 0.315 203 T C -1.401 173.298 174.700 -0.001 0.000 1.291 203 T CA -0.759 61.367 62.100 0.044 0.000 1.028 203 T CB 1.017 70.003 68.868 0.197 0.000 1.235 203 T HN 0.122 nan 8.240 nan 0.000 0.491 204 I N 3.231 123.760 120.570 -0.068 0.000 2.499 204 I HA 0.597 4.767 4.170 -0.001 0.000 0.288 204 I C -0.892 175.303 176.117 0.131 0.000 1.048 204 I CA -1.117 60.197 61.300 0.023 0.000 1.062 204 I CB 2.340 40.338 38.000 -0.003 0.000 1.238 204 I HN 0.381 nan 8.210 nan 0.000 0.426 205 V N 7.251 127.261 119.914 0.161 0.000 2.487 205 V HA 0.537 4.657 4.120 -0.001 0.000 0.298 205 V C -0.454 175.747 176.094 0.179 0.000 1.028 205 V CA -0.601 61.821 62.300 0.202 0.000 0.860 205 V CB 2.267 34.190 31.823 0.167 0.000 0.991 205 V HN 0.570 nan 8.190 nan 0.000 0.427 206 I N 3.592 124.283 120.570 0.202 0.000 2.569 206 I HA 0.710 4.879 4.170 -0.001 0.000 0.290 206 I C -0.864 175.383 176.117 0.217 0.000 1.088 206 I CA 0.150 61.568 61.300 0.196 0.000 1.047 206 I CB 2.230 40.343 38.000 0.188 0.000 1.237 206 I HN 0.586 nan 8.210 nan 0.000 0.421 207 S N 6.244 122.086 115.700 0.236 0.000 2.532 207 S HA 0.700 5.169 4.470 -0.001 0.000 0.299 207 S C -1.134 173.634 174.600 0.281 0.000 1.105 207 S CA -0.567 57.816 58.200 0.305 0.000 1.018 207 S CB 2.047 65.464 63.200 0.361 0.000 1.021 207 S HN 0.545 nan 8.310 nan 0.000 0.483 208 V N 3.485 123.520 119.914 0.202 0.000 2.841 208 V HA 0.478 4.598 4.120 -0.001 0.000 0.310 208 V C -0.543 175.304 176.094 -0.412 0.000 1.090 208 V CA -0.677 61.594 62.300 -0.047 0.000 0.930 208 V CB 2.031 33.896 31.823 0.069 0.000 1.014 208 V HN 0.956 nan 8.190 nan 0.000 0.425 209 Q N 5.078 124.293 119.800 -0.975 0.000 2.454 209 Q HA 0.352 4.692 4.340 -0.001 0.000 0.247 209 Q C -0.892 174.957 176.000 -0.252 0.000 1.028 209 Q CA 0.066 55.198 55.803 -1.119 0.000 0.910 209 Q CB 0.513 28.751 28.738 -0.833 0.000 1.276 209 Q HN 0.983 nan 8.270 nan 0.000 0.489 210 H N -0.040 118.991 119.070 -0.065 0.000 2.981 210 H HA 0.378 4.934 4.556 -0.001 0.000 0.327 210 H C -1.133 174.272 175.328 0.129 0.000 1.342 210 H CA -1.122 54.999 56.048 0.122 0.000 1.123 210 H CB 0.631 30.531 29.762 0.229 0.000 1.851 210 H HN 0.526 nan 8.280 nan 0.000 0.531 211 N N 0.650 119.572 118.700 0.371 0.000 2.483 211 N HA 0.014 4.753 4.740 -0.001 0.000 0.269 211 N C 1.181 176.865 175.510 0.290 0.000 1.209 211 N CA -0.382 52.821 53.050 0.255 0.000 0.969 211 N CB 1.166 39.788 38.487 0.224 0.000 1.173 211 N HN 0.587 nan 8.380 nan 0.000 0.475 212 E N 0.403 120.715 120.200 0.186 0.000 2.051 212 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 212 E C -0.433 176.220 176.600 0.089 0.000 0.991 212 E CA 1.113 57.602 56.400 0.149 0.000 0.799 212 E CB -0.065 29.694 29.700 0.099 0.000 0.748 212 E HN 0.505 nan 8.360 nan 0.000 0.449 213 D N 1.106 121.548 120.400 0.071 0.000 2.767 213 D HA 0.086 4.725 4.640 -0.001 0.000 0.231 213 D C 0.140 176.425 176.300 -0.025 0.000 1.105 213 D CA 0.331 54.346 54.000 0.026 0.000 1.024 213 D CB 0.035 40.859 40.800 0.040 0.000 1.123 213 D HN -0.003 nan 8.370 nan 0.000 0.470 214 I N 1.243 121.752 120.570 -0.101 0.000 2.731 214 I HA -0.024 4.146 4.170 -0.001 0.000 0.286 214 I C -0.367 175.558 176.117 -0.320 0.000 1.421 214 I CA -0.203 60.929 61.300 -0.279 0.000 1.071 214 I CB 2.031 39.743 38.000 -0.480 0.000 1.375 214 I HN -0.086 nan 8.210 nan 0.000 0.425 215 T N 5.427 119.809 114.554 -0.286 0.000 2.918 215 T HA 0.154 4.503 4.350 -0.001 0.000 0.302 215 T C 1.146 175.663 174.700 -0.304 0.000 1.045 215 T CA -0.053 61.907 62.100 -0.233 0.000 1.114 215 T CB 0.581 69.353 68.868 -0.161 0.000 0.965 215 T HN 0.524 nan 8.240 nan 0.000 0.540 216 L N 3.526 124.615 121.223 -0.223 0.000 2.127 216 L HA 0.041 4.380 4.340 -0.001 0.000 0.211 216 L C 2.485 179.257 176.870 -0.164 0.000 1.089 216 L CA 1.948 56.670 54.840 -0.196 0.000 0.757 216 L CB -0.794 41.208 42.059 -0.095 0.000 0.899 216 L HN 0.907 nan 8.230 nan 0.000 0.434 217 E N -1.012 119.104 120.200 -0.140 0.000 2.072 217 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 217 E C 2.076 178.593 176.600 -0.137 0.000 0.982 217 E CA 0.922 57.257 56.400 -0.109 0.000 0.803 217 E CB -0.014 29.637 29.700 -0.081 0.000 0.755 217 E HN 0.556 nan 8.360 nan 0.000 0.453 218 A N 0.745 123.444 122.820 -0.201 0.000 1.968 218 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 218 A C 2.138 179.543 177.584 -0.298 0.000 1.169 218 A CA 1.117 53.017 52.037 -0.228 0.000 0.638 218 A CB -0.349 18.483 19.000 -0.280 0.000 0.812 218 A HN 0.241 nan 8.150 nan 0.000 0.446 219 M N -0.998 118.328 119.600 -0.456 0.000 2.077 219 M HA -0.138 4.342 4.480 -0.001 0.000 0.261 219 M C 2.355 178.608 176.300 -0.077 0.000 1.070 219 M CA 1.649 56.654 55.300 -0.491 0.000 1.125 219 M CB -0.415 31.858 32.600 -0.545 0.000 1.339 219 M HN 0.306 nan 8.290 nan 0.000 0.409 220 R N 0.061 120.518 120.500 -0.072 0.000 2.127 220 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 220 R C 2.084 178.378 176.300 -0.010 0.000 1.134 220 R CA 1.504 57.602 56.100 -0.004 0.000 0.975 220 R CB -0.353 29.939 30.300 -0.013 0.000 0.865 220 R HN 0.496 nan 8.270 nan 0.000 0.447 221 E N 0.494 120.677 120.200 -0.029 0.000 2.046 221 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 221 E C 1.949 178.562 176.600 0.022 0.000 0.982 221 E CA 0.978 57.363 56.400 -0.025 0.000 0.800 221 E CB -0.003 29.678 29.700 -0.032 0.000 0.756 221 E HN 0.357 nan 8.360 nan 0.000 0.449 222 A N 0.558 123.433 122.820 0.091 0.000 1.930 222 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 222 A C 2.021 179.699 177.584 0.156 0.000 1.175 222 A CA 0.926 53.071 52.037 0.181 0.000 0.627 222 A CB -0.433 18.830 19.000 0.438 0.000 0.815 222 A HN 0.270 nan 8.150 nan 0.000 0.443 223 L N -0.331 120.992 121.223 0.167 0.000 2.141 223 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 223 L C 2.363 179.278 176.870 0.075 0.000 1.094 223 L CA 2.175 57.099 54.840 0.140 0.000 0.763 223 L CB -0.505 41.653 42.059 0.165 0.000 0.908 223 L HN 0.474 nan 8.230 nan 0.000 0.437 224 K N -1.037 119.364 120.400 0.002 0.000 2.067 224 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 224 K C 1.938 178.505 176.600 -0.055 0.000 1.048 224 K CA 0.785 57.010 56.287 -0.104 0.000 0.954 224 K CB 0.232 32.560 32.500 -0.286 0.000 0.737 224 K HN 0.131 nan 8.250 nan 0.000 0.444 225 E N 0.727 120.910 120.200 -0.029 0.000 2.042 225 E HA -0.116 4.234 4.350 -0.001 0.000 0.189 225 E C 2.059 178.668 176.600 0.016 0.000 0.974 225 E CA 1.197 57.591 56.400 -0.009 0.000 0.806 225 E CB -0.043 29.652 29.700 -0.008 0.000 0.769 225 E HN 0.408 nan 8.360 nan 0.000 0.451 226 Q N 0.440 120.259 119.800 0.031 0.000 2.331 226 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 226 Q C 2.238 178.252 176.000 0.024 0.000 0.944 226 Q CA 1.151 56.971 55.803 0.027 0.000 0.892 226 Q CB 0.432 29.189 28.738 0.032 0.000 0.983 226 Q HN 0.223 nan 8.270 nan 0.000 0.482 227 V N -2.727 117.212 119.914 0.041 0.000 2.840 227 V HA 0.033 4.153 4.120 -0.001 0.000 0.234 227 V C 1.830 177.965 176.094 0.068 0.000 1.159 227 V CA 0.343 62.670 62.300 0.045 0.000 1.194 227 V CB -0.371 31.482 31.823 0.050 0.000 0.971 227 V HN 0.158 nan 8.190 nan 0.000 0.494 228 I N 0.779 121.407 120.570 0.096 0.000 2.113 228 I HA -0.176 3.994 4.170 -0.001 0.000 0.238 228 I C 2.748 178.938 176.117 0.122 0.000 1.070 228 I CA 2.267 63.651 61.300 0.139 0.000 1.332 228 I CB -0.396 37.739 38.000 0.225 0.000 1.044 228 I HN 0.270 nan 8.210 nan 0.000 0.402 229 K N 0.720 121.175 120.400 0.092 0.000 2.362 229 K HA -0.021 4.299 4.320 -0.001 0.000 0.200 229 K C 1.772 178.406 176.600 0.056 0.000 1.046 229 K CA 0.995 57.327 56.287 0.075 0.000 0.952 229 K CB -0.070 32.456 32.500 0.043 0.000 0.753 229 K HN 0.321 nan 8.250 nan 0.000 0.466 230 A N 0.525 123.374 122.820 0.048 0.000 2.251 230 A HA 0.024 4.344 4.320 -0.001 0.000 0.209 230 A C 1.787 179.394 177.584 0.037 0.000 1.187 230 A CA 0.568 52.624 52.037 0.032 0.000 0.823 230 A CB 0.031 19.042 19.000 0.018 0.000 0.846 230 A HN 0.171 nan 8.150 nan 0.000 0.486 231 V N -4.675 115.273 119.914 0.056 0.000 3.350 231 V HA 0.283 4.403 4.120 -0.001 0.000 0.246 231 V C 0.409 176.556 176.094 0.088 0.000 1.363 231 V CA -0.034 62.303 62.300 0.061 0.000 1.162 231 V CB -0.164 31.694 31.823 0.059 0.000 0.947 231 V HN -0.048 nan 8.190 nan 0.000 0.454 232 V N 3.555 123.534 119.914 0.109 0.000 2.432 232 V HA 0.407 4.526 4.120 -0.001 0.000 0.271 232 V C -2.186 173.998 176.094 0.151 0.000 1.046 232 V CA -1.384 61.004 62.300 0.148 0.000 0.945 232 V CB 0.486 32.406 31.823 0.161 0.000 0.992 232 V HN 0.359 nan 8.190 nan 0.000 0.471 233 P HA 0.056 nan 4.420 nan 0.000 0.262 233 P C 0.821 178.131 177.300 0.016 0.000 1.182 233 P CA 0.256 63.416 63.100 0.100 0.000 0.761 233 P CB 0.768 32.553 31.700 0.141 0.000 0.795 234 A N 4.911 127.714 122.820 -0.029 0.000 1.958 234 A HA -0.297 4.022 4.320 -0.001 0.000 0.221 234 A C 2.076 179.594 177.584 -0.110 0.000 1.178 234 A CA 1.973 53.985 52.037 -0.041 0.000 0.642 234 A CB -1.062 17.913 19.000 -0.041 0.000 0.816 234 A HN 0.604 nan 8.150 nan 0.000 0.453 235 K N -1.755 118.485 120.400 -0.266 0.000 2.160 235 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 235 K C 1.478 177.838 176.600 -0.399 0.000 1.047 235 K CA 2.024 58.063 56.287 -0.414 0.000 0.930 235 K CB -0.269 31.822 32.500 -0.683 0.000 0.720 235 K HN 0.639 nan 8.250 nan 0.000 0.450 236 Y N 0.258 120.562 120.300 0.006 0.000 2.503 236 Y HA 0.194 4.744 4.550 -0.001 0.000 0.278 236 Y C 0.692 176.596 175.900 0.007 0.000 1.111 236 Y CA -0.170 57.929 58.100 -0.001 0.000 1.270 236 Y CB 0.115 38.572 38.460 -0.005 0.000 1.063 236 Y HN -0.129 nan 8.280 nan 0.000 0.548 237 L N 1.280 122.582 121.223 0.131 0.000 2.380 237 L HA 0.190 4.530 4.340 -0.001 0.000 0.273 237 L C -0.331 176.583 176.870 0.074 0.000 1.138 237 L CA 0.197 55.105 54.840 0.114 0.000 0.832 237 L CB 0.762 42.904 42.059 0.138 0.000 1.124 237 L HN 0.133 nan 8.230 nan 0.000 0.454 238 D N -0.023 120.417 120.400 0.067 0.000 2.585 238 D HA 0.161 4.800 4.640 -0.001 0.000 0.254 238 D C 0.354 176.689 176.300 0.058 0.000 1.067 238 D CA -0.523 53.501 54.000 0.040 0.000 1.090 238 D CB 1.570 42.373 40.800 0.005 0.000 1.408 238 D HN 0.438 nan 8.370 nan 0.000 0.554 239 E N -0.589 119.631 120.200 0.033 0.000 2.442 239 E HA -0.012 4.337 4.350 -0.001 0.000 0.195 239 E C -0.059 176.558 176.600 0.028 0.000 1.030 239 E CA 0.454 56.877 56.400 0.038 0.000 0.869 239 E CB 0.374 30.086 29.700 0.021 0.000 0.857 239 E HN 0.361 nan 8.360 nan 0.000 0.505 240 D N -0.150 120.248 120.400 -0.003 0.000 2.417 240 D HA 0.013 4.652 4.640 -0.001 0.000 0.207 240 D C 0.136 176.381 176.300 -0.093 0.000 1.075 240 D CA 0.200 54.173 54.000 -0.044 0.000 0.851 240 D CB 0.395 41.150 40.800 -0.074 0.000 0.976 240 D HN -0.097 nan 8.370 nan 0.000 0.505 241 T N 2.161 116.663 114.554 -0.088 0.000 2.849 241 T HA -0.001 4.349 4.350 -0.001 0.000 0.289 241 T C 0.856 175.395 174.700 -0.269 0.000 1.010 241 T CA 0.445 62.423 62.100 -0.203 0.000 1.161 241 T CB 0.402 69.138 68.868 -0.219 0.000 0.989 241 T HN 0.007 nan 8.240 nan 0.000 0.523 242 I N 3.771 124.162 120.570 -0.298 0.000 2.365 242 I HA 0.311 4.481 4.170 -0.001 0.000 0.291 242 I C -0.500 175.359 176.117 -0.429 0.000 1.004 242 I CA -0.663 60.486 61.300 -0.252 0.000 1.311 242 I CB 0.652 38.583 38.000 -0.116 0.000 1.401 242 I HN 0.567 nan 8.210 nan 0.000 0.491 243 Y N 4.340 124.509 120.300 -0.218 0.000 2.364 243 Y HA 0.426 4.975 4.550 -0.001 0.000 0.340 243 Y C 0.026 175.740 175.900 -0.310 0.000 0.975 243 Y CA -0.674 57.330 58.100 -0.160 0.000 1.089 243 Y CB 1.183 39.609 38.460 -0.056 0.000 1.192 243 Y HN 0.420 nan 8.280 nan 0.000 0.454 244 H N 5.244 124.436 119.070 0.204 0.000 2.675 244 H HA 0.350 4.905 4.556 -0.001 0.000 0.258 244 H C -1.228 174.193 175.328 0.156 0.000 1.271 244 H CA -0.451 55.686 56.048 0.148 0.000 1.462 244 H CB 0.590 30.416 29.762 0.106 0.000 1.467 244 H HN 0.581 nan 8.280 nan 0.000 0.501 245 L N 3.012 124.377 121.223 0.238 0.000 2.265 245 L HA 0.218 4.558 4.340 -0.001 0.000 0.289 245 L C 0.277 177.253 176.870 0.176 0.000 1.033 245 L CA -0.768 54.190 54.840 0.197 0.000 0.814 245 L CB 1.010 43.160 42.059 0.151 0.000 1.203 245 L HN 0.377 nan 8.230 nan 0.000 0.423 246 Q N 0.892 120.810 119.800 0.197 0.000 2.453 246 Q HA -0.170 4.170 4.340 -0.001 0.000 0.330 246 Q C -1.924 174.176 176.000 0.167 0.000 1.417 246 Q CA 0.201 56.124 55.803 0.201 0.000 0.902 246 Q CB -1.264 27.574 28.738 0.167 0.000 1.154 246 Q HN 0.592 nan 8.270 nan 0.000 0.395 247 P HA -0.104 nan 4.420 nan 0.000 0.215 247 P C 0.829 178.185 177.300 0.093 0.000 1.157 247 P CA 1.282 64.458 63.100 0.127 0.000 0.868 247 P CB 0.121 31.874 31.700 0.090 0.000 0.788 248 S N -0.944 114.813 115.700 0.095 0.000 2.803 248 S HA 0.354 4.824 4.470 -0.001 0.000 0.228 248 S C 1.326 175.982 174.600 0.092 0.000 0.953 248 S CA 0.454 58.696 58.200 0.070 0.000 0.983 248 S CB -1.110 62.116 63.200 0.044 0.000 0.784 248 S HN 0.423 nan 8.310 nan 0.000 0.498 249 G N 2.517 111.383 108.800 0.111 0.000 2.557 249 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.292 249 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.292 249 G C -0.208 174.808 174.900 0.194 0.000 1.162 249 G CA -0.398 44.772 45.100 0.117 0.000 0.964 249 G HN 0.428 nan 8.290 nan 0.000 0.541 250 R N 0.014 120.642 120.500 0.213 0.000 2.528 250 R HA 0.633 4.972 4.340 -0.001 0.000 0.271 250 R C -0.735 175.774 176.300 0.349 0.000 1.056 250 R CA -0.351 55.971 56.100 0.369 0.000 1.117 250 R CB 1.093 31.568 30.300 0.291 0.000 1.085 250 R HN 0.706 nan 8.270 nan 0.000 0.530 251 F N 1.904 121.898 119.950 0.074 0.000 2.883 251 F HA 0.172 4.698 4.527 -0.001 0.000 0.383 251 F C -0.328 175.155 175.800 -0.528 0.000 1.342 251 F CA -0.808 57.116 58.000 -0.126 0.000 1.150 251 F CB -0.406 38.616 39.000 0.037 0.000 2.189 251 F HN 0.177 nan 8.300 nan 0.000 0.593 252 V N 2.288 122.126 119.914 -0.127 0.000 2.365 252 V HA -0.066 4.054 4.120 -0.001 0.000 0.232 252 V C 2.045 178.156 176.094 0.028 0.000 1.065 252 V CA 0.799 62.968 62.300 -0.218 0.000 1.054 252 V CB -0.127 31.674 31.823 -0.037 0.000 0.685 252 V HN 0.355 nan 8.190 nan 0.000 0.480 253 I N 1.682 122.301 120.570 0.083 0.000 3.646 253 I HA 0.074 4.244 4.170 -0.001 0.000 0.301 253 I C 2.270 178.477 176.117 0.150 0.000 1.276 253 I CA 0.975 62.337 61.300 0.105 0.000 1.254 253 I CB -2.109 35.930 38.000 0.066 0.000 1.020 253 I HN 0.387 nan 8.210 nan 0.000 0.473 254 G N 1.640 110.588 108.800 0.247 0.000 2.721 254 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.218 254 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.218 254 G C 1.128 176.198 174.900 0.283 0.000 1.265 254 G CA 1.081 46.332 45.100 0.251 0.000 0.796 254 G HN 0.565 nan 8.290 nan 0.000 0.620 255 G N -0.013 109.063 108.800 0.459 0.000 2.668 255 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.266 255 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.266 255 G C -2.348 172.703 174.900 0.252 0.000 1.328 255 G CA 0.135 45.457 45.100 0.370 0.000 0.911 255 G HN 0.730 nan 8.290 nan 0.000 0.567 256 P HA 0.238 nan 4.420 nan 0.000 0.266 256 P C 0.212 177.570 177.300 0.097 0.000 1.586 256 P CA 0.408 63.570 63.100 0.102 0.000 1.088 256 P CB 0.593 32.310 31.700 0.028 0.000 1.584 257 Q N 2.292 122.109 119.800 0.027 0.000 2.419 257 Q HA 0.210 4.549 4.340 -0.001 0.000 0.187 257 Q C 1.317 177.293 176.000 -0.040 0.000 0.686 257 Q CA 0.552 56.348 55.803 -0.012 0.000 0.897 257 Q CB -0.624 28.098 28.738 -0.026 0.000 1.263 257 Q HN 0.248 nan 8.270 nan 0.000 0.457 258 G N 1.859 110.622 108.800 -0.063 0.000 3.581 258 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.336 258 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.336 258 G C 0.474 175.337 174.900 -0.061 0.000 1.259 258 G CA 1.284 46.336 45.100 -0.081 0.000 1.001 258 G HN 0.500 nan 8.290 nan 0.000 0.662 259 D N 0.307 120.679 120.400 -0.046 0.000 2.411 259 D HA 0.554 5.194 4.640 -0.001 0.000 0.374 259 D C 0.389 176.673 176.300 -0.027 0.000 1.187 259 D CA 1.477 55.455 54.000 -0.036 0.000 0.928 259 D CB 0.948 41.728 40.800 -0.033 0.000 1.402 259 D HN 1.647 nan 8.370 nan 0.000 0.478 260 A N -0.140 122.666 122.820 -0.024 0.000 2.602 260 A HA 0.578 4.897 4.320 -0.001 0.000 0.301 260 A C -0.653 176.927 177.584 -0.006 0.000 0.972 260 A CA -0.260 51.772 52.037 -0.009 0.000 0.704 260 A CB 0.446 19.441 19.000 -0.007 0.000 1.264 260 A HN 0.052 nan 8.150 nan 0.000 0.410 261 G N -0.094 108.713 108.800 0.013 0.000 2.416 261 G HA2 0.708 4.668 3.960 -0.001 0.000 0.329 261 G HA3 0.708 4.668 3.960 -0.001 0.000 0.329 261 G C -0.976 173.941 174.900 0.028 0.000 1.173 261 G CA -0.516 44.595 45.100 0.018 0.000 0.929 261 G HN 1.405 nan 8.290 nan 0.000 0.475 262 V N 0.462 120.397 119.914 0.036 0.000 3.078 262 V HA 0.564 4.683 4.120 -0.001 0.000 0.311 262 V C 0.091 176.203 176.094 0.029 0.000 1.138 262 V CA -0.799 61.517 62.300 0.026 0.000 1.007 262 V CB 2.500 34.331 31.823 0.014 0.000 1.045 262 V HN 0.808 nan 8.190 nan 0.000 0.432 263 T N 1.713 116.277 114.554 0.015 0.000 2.856 263 T HA 0.521 4.871 4.350 -0.001 0.000 0.292 263 T C 0.949 175.645 174.700 -0.008 0.000 0.980 263 T CA 0.713 62.820 62.100 0.012 0.000 1.091 263 T CB 1.087 69.959 68.868 0.008 0.000 0.936 263 T HN 1.633 nan 8.240 nan 0.000 0.503 264 G N 2.246 111.036 108.800 -0.016 0.000 2.143 264 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 264 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 264 G C 0.857 175.716 174.900 -0.068 0.000 0.991 264 G CA 0.155 45.221 45.100 -0.057 0.000 0.689 264 G HN 0.646 nan 8.290 nan 0.000 0.522 265 R N -0.506 119.972 120.500 -0.036 0.000 2.362 265 R HA 0.176 4.516 4.340 -0.001 0.000 0.227 265 R C 0.703 176.977 176.300 -0.043 0.000 0.905 265 R CA 0.222 56.301 56.100 -0.035 0.000 1.067 265 R CB 0.124 30.424 30.300 0.001 0.000 1.078 265 R HN 0.123 nan 8.270 nan 0.000 0.516 266 K N 0.992 121.362 120.400 -0.050 0.000 3.135 266 K HA 0.212 4.532 4.320 -0.001 0.000 0.210 266 K C 0.885 177.431 176.600 -0.090 0.000 1.176 266 K CA -0.160 56.093 56.287 -0.057 0.000 1.064 266 K CB 0.134 32.612 32.500 -0.036 0.000 1.009 266 K HN -0.047 nan 8.250 nan 0.000 0.472 267 I N 0.858 121.329 120.570 -0.165 0.000 2.264 267 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 267 I C 1.329 177.311 176.117 -0.225 0.000 1.111 267 I CA 1.211 62.340 61.300 -0.285 0.000 1.382 267 I CB -0.238 37.486 38.000 -0.459 0.000 1.060 267 I HN 0.310 nan 8.210 nan 0.000 0.418 268 I N 0.239 120.727 120.570 -0.137 0.000 2.584 268 I HA -0.096 4.073 4.170 -0.001 0.000 0.255 268 I C 2.558 178.726 176.117 0.084 0.000 1.145 268 I CA 0.952 62.249 61.300 -0.006 0.000 1.462 268 I CB -1.247 36.748 38.000 -0.008 0.000 1.102 268 I HN 0.126 nan 8.210 nan 0.000 0.433 269 V N -1.670 118.282 119.914 0.064 0.000 2.970 269 V HA -0.045 4.074 4.120 -0.001 0.000 0.260 269 V C 1.570 177.812 176.094 0.248 0.000 1.100 269 V CA 1.446 63.833 62.300 0.145 0.000 1.122 269 V CB -0.634 31.254 31.823 0.109 0.000 0.721 269 V HN 0.147 nan 8.190 nan 0.000 0.483 270 D N 1.107 121.590 120.400 0.139 0.000 2.348 270 D HA 0.060 4.699 4.640 -0.001 0.000 0.211 270 D C 1.768 178.096 176.300 0.047 0.000 0.998 270 D CA 1.428 55.513 54.000 0.142 0.000 0.873 270 D CB 0.558 41.350 40.800 -0.014 0.000 0.925 270 D HN 0.817 nan 8.370 nan 0.000 0.524 271 T N -2.311 112.303 114.554 0.100 0.000 2.312 271 T HA 0.076 4.426 4.350 -0.001 0.000 0.175 271 T C 1.018 175.725 174.700 0.012 0.000 0.727 271 T CA -0.191 61.934 62.100 0.042 0.000 1.333 271 T CB -0.265 68.747 68.868 0.240 0.000 2.928 271 T HN -0.100 nan 8.240 nan 0.000 0.403 272 Y N 1.271 121.856 120.300 0.475 0.000 2.584 272 Y HA 0.569 5.118 4.550 -0.001 0.000 0.254 272 Y C 1.717 177.793 175.900 0.293 0.000 1.177 272 Y CA -0.603 57.725 58.100 0.379 0.000 1.216 272 Y CB 0.079 38.715 38.460 0.294 0.000 1.172 272 Y HN 0.867 nan 8.280 nan 0.000 0.529 273 G N 0.483 109.484 108.800 0.336 0.000 2.225 273 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.267 273 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.267 273 G C 1.089 176.195 174.900 0.343 0.000 1.024 273 G CA 0.408 45.677 45.100 0.282 0.000 0.784 273 G HN 1.219 nan 8.290 nan 0.000 0.507 274 G N -2.466 106.512 108.800 0.297 0.000 2.137 274 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.237 274 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.237 274 G C 0.920 175.946 174.900 0.210 0.000 1.002 274 G CA 0.994 46.237 45.100 0.238 0.000 0.702 274 G HN 0.925 nan 8.290 nan 0.000 0.515 275 W N 0.185 121.452 121.300 -0.056 0.000 2.699 275 W HA 0.306 4.966 4.660 -0.000 0.000 0.265 275 W C 1.613 177.722 176.519 -0.684 0.000 1.210 275 W CA 1.442 58.518 57.345 -0.448 0.000 1.414 275 W CB -0.061 29.016 29.460 -0.639 0.000 1.043 275 W HN 0.311 nan 8.180 nan 0.000 0.599 276 G N 0.559 109.149 108.800 -0.349 0.000 3.142 276 G HA2 0.403 4.363 3.960 -0.001 0.000 0.178 276 G HA3 0.403 4.363 3.960 -0.001 0.000 0.178 276 G C -0.786 173.959 174.900 -0.258 0.000 1.941 276 G CA 0.716 45.530 45.100 -0.477 0.000 0.902 276 G HN 0.149 nan 8.290 nan 0.000 0.517 277 A N -2.008 120.653 122.820 -0.265 0.000 2.594 277 A HA 0.699 5.018 4.320 -0.001 0.000 0.295 277 A C -1.659 175.783 177.584 -0.236 0.000 1.071 277 A CA -0.448 51.262 52.037 -0.546 0.000 0.685 277 A CB 1.377 19.467 19.000 -1.518 0.000 1.285 277 A HN 0.831 nan 8.150 nan 0.000 0.405 278 H N -0.185 118.802 119.070 -0.138 0.000 2.966 278 H HA 0.474 5.029 4.556 -0.001 0.000 0.347 278 H C 0.999 176.456 175.328 0.216 0.000 1.048 278 H CA 0.112 56.259 56.048 0.166 0.000 1.295 278 H CB 1.927 31.752 29.762 0.105 0.000 1.744 278 H HN 0.840 nan 8.280 nan 0.000 0.513 279 G N 1.901 111.016 108.800 0.526 0.000 2.650 279 G HA2 0.254 4.213 3.960 -0.001 0.000 0.214 279 G HA3 0.254 4.213 3.960 -0.001 0.000 0.214 279 G C 1.134 176.199 174.900 0.275 0.000 1.136 279 G CA 0.490 45.816 45.100 0.377 0.000 0.789 279 G HN 1.072 nan 8.290 nan 0.000 0.536 280 G N -1.510 107.537 108.800 0.411 0.000 2.211 280 G HA2 0.009 3.968 3.960 -0.001 0.000 0.201 280 G HA3 0.009 3.968 3.960 -0.001 0.000 0.201 280 G C 0.685 175.621 174.900 0.060 0.000 0.997 280 G CA 0.143 45.312 45.100 0.116 0.000 0.652 280 G HN 1.043 nan 8.290 nan 0.000 0.500 281 G N 0.650 109.528 108.800 0.131 0.000 2.378 281 G HA2 0.679 4.639 3.960 -0.001 0.000 0.255 281 G HA3 0.679 4.639 3.960 -0.001 0.000 0.255 281 G C 0.433 175.252 174.900 -0.136 0.000 1.270 281 G CA 0.986 46.090 45.100 0.007 0.000 0.876 281 G HN 1.461 nan 8.290 nan 0.000 0.521 282 A N 1.973 124.687 122.820 -0.176 0.000 2.302 282 A HA 0.741 5.061 4.320 -0.001 0.000 0.285 282 A C 0.322 177.784 177.584 -0.203 0.000 1.105 282 A CA -0.509 51.359 52.037 -0.280 0.000 0.816 282 A CB 0.664 19.572 19.000 -0.154 0.000 1.067 282 A HN 0.540 nan 8.150 nan 0.000 0.489 283 F N 0.812 120.682 119.950 -0.134 0.000 2.289 283 F HA 0.119 4.646 4.527 -0.001 0.000 0.280 283 F C 1.692 177.434 175.800 -0.096 0.000 1.045 283 F CA 0.161 58.060 58.000 -0.169 0.000 1.236 283 F CB -1.179 37.662 39.000 -0.265 0.000 1.116 283 F HN 0.383 nan 8.300 nan 0.000 0.550 284 S N 0.287 116.110 115.700 0.205 0.000 2.593 284 S HA 0.310 4.779 4.470 -0.001 0.000 0.300 284 S C 1.254 175.870 174.600 0.027 0.000 1.267 284 S CA 0.937 59.211 58.200 0.124 0.000 1.065 284 S CB -0.253 63.026 63.200 0.131 0.000 0.807 284 S HN 0.825 nan 8.310 nan 0.000 0.499 285 G N 2.972 111.765 108.800 -0.010 0.000 2.195 285 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.246 285 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.246 285 G C -0.211 174.633 174.900 -0.094 0.000 0.984 285 G CA -0.049 45.026 45.100 -0.041 0.000 0.633 285 G HN 0.610 nan 8.290 nan 0.000 0.525 286 K N 1.514 121.836 120.400 -0.129 0.000 2.182 286 K HA 0.520 4.839 4.320 -0.001 0.000 0.262 286 K C -0.116 176.312 176.600 -0.286 0.000 0.957 286 K CA -0.421 55.760 56.287 -0.176 0.000 0.842 286 K CB 1.509 33.925 32.500 -0.141 0.000 1.099 286 K HN 0.368 nan 8.250 nan 0.000 0.438 287 D N 0.591 120.814 120.400 -0.295 0.000 2.414 287 D HA -0.098 4.541 4.640 -0.001 0.000 0.259 287 D C 0.945 177.025 176.300 -0.367 0.000 1.269 287 D CA -0.142 53.640 54.000 -0.364 0.000 1.028 287 D CB 0.082 40.643 40.800 -0.398 0.000 1.093 287 D HN 0.623 nan 8.370 nan 0.000 0.545 288 Y N -2.966 117.246 120.300 -0.146 0.000 2.639 288 Y HA 0.037 4.586 4.550 -0.001 0.000 0.297 288 Y C 1.724 177.573 175.900 -0.086 0.000 1.151 288 Y CA 0.829 58.883 58.100 -0.076 0.000 1.335 288 Y CB -1.281 37.223 38.460 0.074 0.000 0.994 288 Y HN 0.304 nan 8.280 nan 0.000 0.548 289 T N -3.073 111.202 114.554 -0.466 0.000 3.088 289 T HA 0.106 4.455 4.350 -0.001 0.000 0.259 289 T C 0.400 174.982 174.700 -0.196 0.000 1.122 289 T CA -0.080 61.859 62.100 -0.268 0.000 1.095 289 T CB -0.103 68.578 68.868 -0.313 0.000 0.930 289 T HN -0.005 nan 8.240 nan 0.000 0.508 290 K N 2.717 122.990 120.400 -0.212 0.000 2.285 290 K HA 0.344 4.663 4.320 -0.001 0.000 0.286 290 K C 1.306 177.794 176.600 -0.186 0.000 1.072 290 K CA -0.358 55.822 56.287 -0.180 0.000 0.913 290 K CB 1.181 33.581 32.500 -0.167 0.000 1.067 290 K HN 0.091 nan 8.250 nan 0.000 0.479 291 V N -0.318 119.477 119.914 -0.198 0.000 2.568 291 V HA -0.261 3.859 4.120 -0.001 0.000 0.253 291 V C 1.156 177.150 176.094 -0.166 0.000 1.072 291 V CA 1.597 63.749 62.300 -0.247 0.000 1.084 291 V CB -0.296 31.311 31.823 -0.360 0.000 0.676 291 V HN 0.591 nan 8.190 nan 0.000 0.469 292 D N 0.306 120.642 120.400 -0.106 0.000 2.182 292 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 292 D C 2.236 178.552 176.300 0.026 0.000 0.986 292 D CA 1.905 55.897 54.000 -0.013 0.000 0.847 292 D CB -0.021 40.779 40.800 0.001 0.000 0.942 292 D HN 0.580 nan 8.370 nan 0.000 0.467 293 R N -0.114 120.270 120.500 -0.193 0.000 2.039 293 R HA 0.050 4.389 4.340 -0.001 0.000 0.218 293 R C 2.427 178.153 176.300 -0.957 0.000 1.220 293 R CA 0.695 56.410 56.100 -0.641 0.000 0.993 293 R CB -0.020 29.919 30.300 -0.600 0.000 0.881 293 R HN -0.092 nan 8.270 nan 0.000 0.450 294 S N 0.993 116.356 115.700 -0.561 0.000 2.369 294 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 294 S C 2.022 176.504 174.600 -0.197 0.000 1.043 294 S CA 1.689 59.689 58.200 -0.334 0.000 1.074 294 S CB -0.504 62.623 63.200 -0.122 0.000 0.962 294 S HN 0.566 nan 8.310 nan 0.000 0.433 295 A N 1.224 123.960 122.820 -0.140 0.000 1.972 295 A HA 0.126 4.446 4.320 -0.001 0.000 0.219 295 A C 2.304 179.924 177.584 0.059 0.000 1.169 295 A CA 1.714 53.764 52.037 0.021 0.000 0.635 295 A CB -0.946 18.079 19.000 0.042 0.000 0.810 295 A HN 0.538 nan 8.150 nan 0.000 0.446 296 A N -1.204 121.603 122.820 -0.023 0.000 1.930 296 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 296 A C 2.072 179.743 177.584 0.144 0.000 1.175 296 A CA 1.412 53.512 52.037 0.104 0.000 0.627 296 A CB -0.684 18.447 19.000 0.219 0.000 0.815 296 A HN 0.521 nan 8.150 nan 0.000 0.443 297 Y N -0.119 120.072 120.300 -0.181 0.000 2.145 297 Y HA -0.076 4.473 4.550 -0.001 0.000 0.286 297 Y C 3.005 178.900 175.900 -0.009 0.000 1.145 297 Y CA 0.260 58.155 58.100 -0.342 0.000 1.148 297 Y CB -1.356 36.631 38.460 -0.788 0.000 0.981 297 Y HN 0.337 nan 8.280 nan 0.000 0.507 298 A N 0.166 123.127 122.820 0.235 0.000 1.908 298 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 298 A C 2.544 180.267 177.584 0.232 0.000 1.181 298 A CA 2.132 54.367 52.037 0.328 0.000 0.627 298 A CB -1.150 18.018 19.000 0.280 0.000 0.818 298 A HN 0.377 nan 8.150 nan 0.000 0.445 299 A N -0.178 122.722 122.820 0.134 0.000 1.933 299 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 299 A C 2.164 179.776 177.584 0.047 0.000 1.175 299 A CA 2.118 54.187 52.037 0.053 0.000 0.628 299 A CB -0.416 18.630 19.000 0.076 0.000 0.814 299 A HN 0.511 nan 8.150 nan 0.000 0.444 300 R N -1.219 119.323 120.500 0.070 0.000 2.075 300 R HA -0.172 4.167 4.340 -0.001 0.000 0.232 300 R C 1.766 178.188 176.300 0.204 0.000 1.126 300 R CA 1.859 57.981 56.100 0.036 0.000 0.963 300 R CB -0.984 29.191 30.300 -0.208 0.000 0.858 300 R HN 0.619 nan 8.270 nan 0.000 0.435 301 W N 1.109 122.455 121.300 0.076 0.000 2.315 301 W HA -0.248 4.411 4.660 -0.001 0.000 0.323 301 W C 2.110 178.604 176.519 -0.041 0.000 1.233 301 W CA 2.758 60.164 57.345 0.102 0.000 1.267 301 W CB -1.089 28.461 29.460 0.151 0.000 1.160 301 W HN 0.093 nan 8.180 nan 0.000 0.474 302 V N 0.314 120.037 119.914 -0.319 0.000 2.407 302 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 302 V C 2.116 178.060 176.094 -0.249 0.000 1.055 302 V CA 2.567 64.451 62.300 -0.693 0.000 1.049 302 V CB -1.791 29.435 31.823 -0.995 0.000 0.662 302 V HN 0.238 nan 8.190 nan 0.000 0.455 303 A N 0.588 123.331 122.820 -0.129 0.000 1.858 303 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 303 A C 2.429 179.984 177.584 -0.049 0.000 1.190 303 A CA 2.314 54.299 52.037 -0.086 0.000 0.617 303 A CB -0.733 18.223 19.000 -0.073 0.000 0.827 303 A HN 0.629 nan 8.150 nan 0.000 0.443 304 K N -0.246 120.168 120.400 0.023 0.000 2.097 304 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 304 K C 2.224 178.861 176.600 0.062 0.000 1.049 304 K CA 1.538 57.865 56.287 0.067 0.000 0.933 304 K CB -0.160 32.441 32.500 0.169 0.000 0.717 304 K HN 0.444 nan 8.250 nan 0.000 0.442 305 S N 0.983 116.716 115.700 0.055 0.000 2.368 305 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 305 S C 1.747 176.375 174.600 0.047 0.000 1.030 305 S CA 0.963 59.203 58.200 0.067 0.000 0.999 305 S CB -0.209 63.052 63.200 0.102 0.000 0.844 305 S HN 0.138 nan 8.310 nan 0.000 0.459 306 L N 1.711 122.937 121.223 0.005 0.000 1.989 306 L HA -0.108 4.232 4.340 -0.001 0.000 0.211 306 L C 2.670 179.529 176.870 -0.019 0.000 1.071 306 L CA 1.643 56.466 54.840 -0.027 0.000 0.749 306 L CB -1.315 40.704 42.059 -0.067 0.000 0.890 306 L HN 0.384 nan 8.230 nan 0.000 0.431 307 V N -2.911 116.990 119.914 -0.022 0.000 2.427 307 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 307 V C 2.573 178.677 176.094 0.018 0.000 1.051 307 V CA 1.673 63.964 62.300 -0.015 0.000 1.048 307 V CB -0.717 31.081 31.823 -0.042 0.000 0.666 307 V HN 0.267 nan 8.190 nan 0.000 0.456 308 K N 1.560 121.981 120.400 0.034 0.000 2.147 308 K HA 0.153 4.473 4.320 -0.001 0.000 0.205 308 K C 1.971 178.615 176.600 0.073 0.000 1.049 308 K CA 1.556 57.875 56.287 0.053 0.000 0.936 308 K CB -0.864 31.676 32.500 0.066 0.000 0.722 308 K HN 0.659 nan 8.250 nan 0.000 0.446 309 A N -0.719 122.156 122.820 0.093 0.000 2.276 309 A HA 0.292 4.612 4.320 -0.001 0.000 0.212 309 A C 1.325 179.030 177.584 0.203 0.000 1.230 309 A CA 0.727 52.868 52.037 0.175 0.000 0.844 309 A CB -0.767 18.373 19.000 0.235 0.000 0.860 309 A HN 0.404 nan 8.150 nan 0.000 0.486 310 G N -0.773 108.093 108.800 0.109 0.000 2.189 310 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 310 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 310 G C 0.796 175.736 174.900 0.066 0.000 0.975 310 G CA 0.661 45.817 45.100 0.094 0.000 0.644 310 G HN 0.541 nan 8.290 nan 0.000 0.537 311 L N -0.052 121.180 121.223 0.015 0.000 2.622 311 L HA 0.239 4.579 4.340 -0.001 0.000 0.233 311 L C 1.483 178.320 176.870 -0.055 0.000 1.156 311 L CA 0.833 55.626 54.840 -0.080 0.000 0.866 311 L CB -0.581 41.346 42.059 -0.221 0.000 0.980 311 L HN 0.871 nan 8.230 nan 0.000 0.448 312 C N -4.832 114.454 119.300 -0.023 0.000 3.045 312 C HA 0.240 4.700 4.460 -0.001 0.000 0.338 312 C C 0.769 175.755 174.990 -0.007 0.000 1.267 312 C CA -1.226 57.784 59.018 -0.013 0.000 1.177 312 C CB 1.513 29.237 27.740 -0.026 0.000 1.380 312 C HN 0.207 nan 8.230 nan 0.000 0.469 313 R N 0.028 120.532 120.500 0.006 0.000 2.308 313 R HA 0.321 4.661 4.340 -0.001 0.000 0.202 313 R C 0.561 176.842 176.300 -0.032 0.000 0.898 313 R CA 0.223 56.321 56.100 -0.004 0.000 1.046 313 R CB 0.420 30.729 30.300 0.014 0.000 1.026 313 R HN 0.714 nan 8.270 nan 0.000 0.512 314 R N 0.774 121.269 120.500 -0.007 0.000 2.572 314 R HA 0.221 4.561 4.340 -0.001 0.000 0.273 314 R C -1.821 174.528 176.300 0.082 0.000 1.168 314 R CA -0.359 55.720 56.100 -0.035 0.000 1.021 314 R CB 1.650 31.969 30.300 0.033 0.000 1.249 314 R HN -0.062 nan 8.270 nan 0.000 0.423 315 V N 2.127 121.998 119.914 -0.073 0.000 2.962 315 V HA 0.635 4.754 4.120 -0.001 0.000 0.313 315 V C -1.034 175.104 176.094 0.073 0.000 1.099 315 V CA -1.097 61.211 62.300 0.013 0.000 0.971 315 V CB 2.273 34.059 31.823 -0.061 0.000 1.028 315 V HN 0.601 nan 8.190 nan 0.000 0.430 316 L N 3.908 125.253 121.223 0.202 0.000 2.462 316 L HA 0.548 4.888 4.340 -0.001 0.000 0.255 316 L C -0.624 176.405 176.870 0.265 0.000 1.076 316 L CA -0.324 54.714 54.840 0.330 0.000 0.920 316 L CB 1.280 43.602 42.059 0.438 0.000 1.214 316 L HN 0.775 nan 8.230 nan 0.000 0.472 317 V N 5.611 125.610 119.914 0.142 0.000 2.530 317 V HA 0.346 4.466 4.120 -0.001 0.000 0.282 317 V C -0.187 175.990 176.094 0.138 0.000 1.048 317 V CA -0.106 62.224 62.300 0.049 0.000 0.997 317 V CB 1.666 33.458 31.823 -0.051 0.000 0.987 317 V HN 0.924 nan 8.190 nan 0.000 0.477 318 Q N 5.000 124.843 119.800 0.072 0.000 2.357 318 Q HA 0.536 4.876 4.340 -0.001 0.000 0.266 318 Q C -1.561 174.366 176.000 -0.123 0.000 1.021 318 Q CA -0.451 55.376 55.803 0.040 0.000 0.784 318 Q CB 1.955 30.834 28.738 0.234 0.000 1.243 318 Q HN 0.755 nan 8.270 nan 0.000 0.465 319 V N 3.781 123.588 119.914 -0.179 0.000 2.384 319 V HA 0.551 4.671 4.120 -0.001 0.000 0.287 319 V C -0.957 174.954 176.094 -0.305 0.000 1.020 319 V CA -0.081 62.071 62.300 -0.248 0.000 0.850 319 V CB 1.770 33.462 31.823 -0.218 0.000 0.987 319 V HN 0.815 nan 8.190 nan 0.000 0.436 320 S N 6.198 121.693 115.700 -0.342 0.000 2.549 320 S HA 0.771 5.240 4.470 -0.001 0.000 0.297 320 S C -1.309 173.060 174.600 -0.384 0.000 1.115 320 S CA -0.249 57.798 58.200 -0.255 0.000 1.059 320 S CB 1.379 64.489 63.200 -0.151 0.000 1.046 320 S HN 0.701 nan 8.310 nan 0.000 0.506 321 Y N 0.266 120.535 120.300 -0.052 0.000 2.536 321 Y HA 0.659 5.209 4.550 -0.001 0.000 0.347 321 Y C 0.059 175.943 175.900 -0.027 0.000 1.000 321 Y CA -0.979 57.101 58.100 -0.034 0.000 1.051 321 Y CB 1.686 40.127 38.460 -0.031 0.000 1.259 321 Y HN 0.738 nan 8.280 nan 0.000 0.468 322 A N 2.828 125.742 122.820 0.157 0.000 2.331 322 A HA 0.543 4.863 4.320 -0.001 0.000 0.320 322 A C -0.743 176.885 177.584 0.073 0.000 1.138 322 A CA -0.816 51.270 52.037 0.081 0.000 0.790 322 A CB 0.518 19.546 19.000 0.047 0.000 1.206 322 A HN 0.875 nan 8.150 nan 0.000 0.470 323 I N 2.894 123.490 120.570 0.044 0.000 2.828 323 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 323 I C 1.292 177.422 176.117 0.021 0.000 1.206 323 I CA 2.282 63.596 61.300 0.022 0.000 1.420 323 I CB 0.329 38.334 38.000 0.009 0.000 1.368 323 I HN 1.250 nan 8.210 nan 0.000 0.556 324 G N 4.942 113.752 108.800 0.017 0.000 2.399 324 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 324 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 324 G C 0.167 175.085 174.900 0.029 0.000 1.096 324 G CA -0.031 45.079 45.100 0.017 0.000 0.650 324 G HN 0.631 nan 8.290 nan 0.000 0.512 325 V N 2.130 122.070 119.914 0.044 0.000 2.637 325 V HA 0.556 4.676 4.120 -0.001 0.000 0.296 325 V C 1.644 177.790 176.094 0.087 0.000 1.046 325 V CA 0.889 63.225 62.300 0.059 0.000 1.066 325 V CB 1.145 33.004 31.823 0.060 0.000 0.968 325 V HN 1.003 nan 8.190 nan 0.000 0.483 326 A N 3.382 126.251 122.820 0.082 0.000 1.871 326 A HA 0.091 4.411 4.320 -0.001 0.000 0.211 326 A C 1.198 178.877 177.584 0.158 0.000 1.207 326 A CA 0.376 52.474 52.037 0.103 0.000 0.620 326 A CB -0.249 18.796 19.000 0.074 0.000 0.860 326 A HN 0.803 nan 8.150 nan 0.000 0.450 327 E N 1.650 121.916 120.200 0.110 0.000 2.376 327 E HA 0.214 4.564 4.350 -0.001 0.000 0.266 327 E C -2.361 174.277 176.600 0.063 0.000 1.009 327 E CA -2.221 54.233 56.400 0.089 0.000 0.902 327 E CB 0.384 30.112 29.700 0.046 0.000 0.972 327 E HN 0.261 nan 8.360 nan 0.000 0.439 328 P HA -0.113 nan 4.420 nan 0.000 0.262 328 P C -0.392 176.791 177.300 -0.195 0.000 1.182 328 P CA 0.068 62.985 63.100 -0.306 0.000 0.761 328 P CB 0.519 31.951 31.700 -0.446 0.000 0.795 329 L N 3.322 124.426 121.223 -0.197 0.000 2.480 329 L HA 0.256 4.595 4.340 -0.001 0.000 0.243 329 L C 0.071 176.862 176.870 -0.132 0.000 1.315 329 L CA 0.412 55.185 54.840 -0.111 0.000 1.231 329 L CB -1.235 40.792 42.059 -0.054 0.000 1.444 329 L HN 0.633 nan 8.230 nan 0.000 0.409 330 S N 2.816 118.432 115.700 -0.140 0.000 2.753 330 S HA -0.131 4.339 4.470 -0.001 0.000 0.856 330 S C -0.661 173.837 174.600 -0.170 0.000 0.814 330 S CA 0.120 58.243 58.200 -0.128 0.000 1.543 330 S CB -1.011 62.135 63.200 -0.089 0.000 1.109 330 S HN 0.783 nan 8.310 nan 0.000 0.287 331 I N 4.210 124.680 120.570 -0.166 0.000 2.441 331 I HA 0.798 4.967 4.170 -0.001 0.000 0.295 331 I C -0.337 175.660 176.117 -0.200 0.000 0.994 331 I CA -0.386 60.802 61.300 -0.186 0.000 1.144 331 I CB 2.000 39.893 38.000 -0.179 0.000 1.314 331 I HN 0.624 nan 8.210 nan 0.000 0.445 332 S N 7.888 123.442 115.700 -0.243 0.000 2.502 332 S HA 0.603 5.072 4.470 -0.001 0.000 0.304 332 S C -0.581 173.671 174.600 -0.580 0.000 1.097 332 S CA -0.607 57.326 58.200 -0.444 0.000 1.045 332 S CB 1.491 64.400 63.200 -0.484 0.000 1.019 332 S HN 0.396 nan 8.310 nan 0.000 0.481 333 I N 3.152 123.338 120.570 -0.640 0.000 2.336 333 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 333 I C -1.096 174.628 176.117 -0.656 0.000 0.991 333 I CA -0.634 60.379 61.300 -0.477 0.000 1.227 333 I CB 0.526 38.356 38.000 -0.284 0.000 1.366 333 I HN 0.515 nan 8.210 nan 0.000 0.466 334 F N 3.959 123.839 119.950 -0.115 0.000 2.434 334 F HA 0.341 4.868 4.527 -0.001 0.000 0.367 334 F C 0.743 176.328 175.800 -0.358 0.000 1.093 334 F CA -0.544 57.318 58.000 -0.230 0.000 1.085 334 F CB 1.269 40.127 39.000 -0.236 0.000 1.322 334 F HN 0.293 nan 8.300 nan 0.000 0.452 335 T N 1.391 115.868 114.554 -0.129 0.000 2.899 335 T HA 0.199 4.548 4.350 -0.001 0.000 0.284 335 T C -0.175 174.385 174.700 -0.234 0.000 1.004 335 T CA -0.136 61.899 62.100 -0.109 0.000 1.043 335 T CB 0.772 69.621 68.868 -0.032 0.000 1.013 335 T HN 0.292 nan 8.240 nan 0.000 0.518 336 Y N 0.598 120.946 120.300 0.078 0.000 2.839 336 Y HA 0.444 4.994 4.550 -0.001 0.000 0.361 336 Y C 1.509 177.438 175.900 0.047 0.000 1.008 336 Y CA -0.604 57.540 58.100 0.073 0.000 1.534 336 Y CB -0.130 38.379 38.460 0.081 0.000 1.395 336 Y HN 1.031 nan 8.280 nan 0.000 0.534 337 G N 0.291 109.158 108.800 0.110 0.000 2.160 337 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.251 337 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.251 337 G C 0.981 175.925 174.900 0.073 0.000 1.008 337 G CA 0.887 46.033 45.100 0.076 0.000 0.724 337 G HN 0.566 nan 8.290 nan 0.000 0.514 338 T N -2.299 112.305 114.554 0.083 0.000 3.060 338 T HA 0.515 4.865 4.350 -0.001 0.000 0.249 338 T C 1.203 175.923 174.700 0.033 0.000 1.079 338 T CA 1.107 63.246 62.100 0.065 0.000 1.013 338 T CB 0.222 69.141 68.868 0.086 0.000 0.975 338 T HN 1.472 nan 8.240 nan 0.000 0.518 339 S N 0.057 115.768 115.700 0.019 0.000 2.549 339 S HA 0.543 5.012 4.470 -0.001 0.000 0.297 339 S C 0.480 175.078 174.600 -0.004 0.000 1.115 339 S CA -1.007 57.190 58.200 -0.005 0.000 1.059 339 S CB 2.232 65.413 63.200 -0.031 0.000 1.046 339 S HN 0.255 nan 8.310 nan 0.000 0.506 340 K N 0.901 121.298 120.400 -0.006 0.000 2.308 340 K HA 0.169 4.488 4.320 -0.001 0.000 0.197 340 K C 1.808 178.401 176.600 -0.013 0.000 1.049 340 K CA 0.109 56.395 56.287 -0.000 0.000 0.991 340 K CB -0.017 32.491 32.500 0.013 0.000 0.836 340 K HN 0.537 nan 8.250 nan 0.000 0.500 341 K N 0.496 120.875 120.400 -0.034 0.000 2.057 341 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 341 K C -0.119 176.451 176.600 -0.049 0.000 1.050 341 K CA 0.947 57.203 56.287 -0.052 0.000 0.935 341 K CB 0.124 32.562 32.500 -0.104 0.000 0.715 341 K HN 0.019 nan 8.250 nan 0.000 0.439 342 T N 1.203 115.727 114.554 -0.051 0.000 0.660 342 T HA -0.108 4.242 4.350 -0.001 0.000 0.762 342 T C -1.358 173.303 174.700 -0.066 0.000 0.990 342 T CA -0.276 61.796 62.100 -0.046 0.000 4.021 342 T CB -0.431 68.418 68.868 -0.031 0.000 2.273 342 T HN 0.309 nan 8.240 nan 0.000 0.396 343 E N 2.943 123.098 120.200 -0.074 0.000 2.820 343 E HA 0.256 4.606 4.350 -0.001 0.000 0.251 343 E C 0.885 177.431 176.600 -0.091 0.000 0.944 343 E CA 0.884 57.222 56.400 -0.103 0.000 0.955 343 E CB 0.143 29.769 29.700 -0.123 0.000 0.904 343 E HN 0.594 nan 8.360 nan 0.000 0.513 344 R N 2.211 122.650 120.500 -0.101 0.000 3.280 344 R HA -0.133 4.207 4.340 -0.001 0.000 0.291 344 R C -0.283 175.976 176.300 -0.068 0.000 1.118 344 R CA 1.097 57.147 56.100 -0.083 0.000 0.764 344 R CB -1.849 28.409 30.300 -0.069 0.000 1.428 344 R HN 0.809 nan 8.270 nan 0.000 0.428 345 E N -1.639 118.513 120.200 -0.080 0.000 2.756 345 E HA 0.180 4.529 4.350 -0.001 0.000 0.218 345 E C 0.954 177.491 176.600 -0.106 0.000 1.042 345 E CA 0.280 56.634 56.400 -0.077 0.000 1.713 345 E CB 0.075 29.734 29.700 -0.068 0.000 2.443 345 E HN 0.215 nan 8.360 nan 0.000 1.080 346 L N 1.380 122.530 121.223 -0.121 0.000 2.240 346 L HA -0.029 4.310 4.340 -0.001 0.000 0.211 346 L C 2.420 179.216 176.870 -0.124 0.000 1.106 346 L CA 0.397 55.149 54.840 -0.146 0.000 0.793 346 L CB -0.007 41.964 42.059 -0.147 0.000 0.927 346 L HN 0.138 nan 8.230 nan 0.000 0.446 347 L N 0.156 121.310 121.223 -0.116 0.000 2.093 347 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 347 L C 2.358 179.184 176.870 -0.073 0.000 1.085 347 L CA 1.709 56.486 54.840 -0.105 0.000 0.755 347 L CB -0.367 41.623 42.059 -0.115 0.000 0.904 347 L HN 0.112 nan 8.230 nan 0.000 0.435 348 E N -0.958 119.201 120.200 -0.069 0.000 2.150 348 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 348 E C 2.100 178.670 176.600 -0.050 0.000 0.985 348 E CA 1.197 57.567 56.400 -0.051 0.000 0.814 348 E CB -0.208 29.465 29.700 -0.046 0.000 0.752 348 E HN 0.344 nan 8.360 nan 0.000 0.466 349 V N -0.371 119.498 119.914 -0.076 0.000 2.343 349 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 349 V C 2.286 178.359 176.094 -0.036 0.000 1.051 349 V CA 1.551 63.797 62.300 -0.090 0.000 1.036 349 V CB -0.375 31.336 31.823 -0.187 0.000 0.654 349 V HN 0.168 nan 8.190 nan 0.000 0.451 350 V N 0.515 120.432 119.914 0.005 0.000 2.453 350 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 350 V C 1.966 178.136 176.094 0.127 0.000 1.048 350 V CA 2.235 64.620 62.300 0.142 0.000 1.049 350 V CB -1.003 30.847 31.823 0.045 0.000 0.672 350 V HN 0.610 nan 8.190 nan 0.000 0.457 351 N N -0.318 118.400 118.700 0.031 0.000 2.459 351 N HA -0.068 4.672 4.740 -0.001 0.000 0.181 351 N C 1.612 177.126 175.510 0.007 0.000 1.046 351 N CA 0.609 53.671 53.050 0.021 0.000 0.904 351 N CB 0.009 38.491 38.487 -0.008 0.000 0.964 351 N HN 0.462 nan 8.380 nan 0.000 0.444 352 K N -0.337 120.053 120.400 -0.017 0.000 2.361 352 K HA 0.169 4.489 4.320 -0.001 0.000 0.194 352 K C 0.350 176.895 176.600 -0.093 0.000 1.032 352 K CA 0.334 56.597 56.287 -0.040 0.000 1.048 352 K CB 0.486 32.966 32.500 -0.033 0.000 0.842 352 K HN 0.171 nan 8.250 nan 0.000 0.526 353 N N -0.364 118.238 118.700 -0.163 0.000 2.273 353 N HA 0.113 4.852 4.740 -0.001 0.000 0.192 353 N C -0.459 174.653 175.510 -0.664 0.000 1.132 353 N CA 0.334 53.127 53.050 -0.428 0.000 0.887 353 N CB 0.583 38.711 38.487 -0.598 0.000 1.048 353 N HN -0.072 nan 8.380 nan 0.000 0.490 354 F N 0.311 120.207 119.950 -0.090 0.000 2.563 354 F HA 0.366 4.892 4.527 -0.001 0.000 0.316 354 F C -0.256 175.546 175.800 0.004 0.000 1.076 354 F CA -1.306 56.651 58.000 -0.072 0.000 0.921 354 F CB 1.880 40.804 39.000 -0.126 0.000 1.209 354 F HN -0.288 nan 8.300 nan 0.000 0.462 355 D N 2.960 123.528 120.400 0.280 0.000 2.434 355 D HA 0.278 4.917 4.640 -0.001 0.000 0.275 355 D C -0.005 176.441 176.300 0.244 0.000 1.172 355 D CA -0.097 54.024 54.000 0.202 0.000 0.916 355 D CB 0.431 41.327 40.800 0.160 0.000 1.041 355 D HN 0.508 nan 8.370 nan 0.000 0.501 356 L N 2.220 123.573 121.223 0.218 0.000 2.798 356 L HA 0.160 4.500 4.340 -0.001 0.000 0.254 356 L C 1.110 178.151 176.870 0.285 0.000 1.176 356 L CA 0.193 55.177 54.840 0.240 0.000 0.991 356 L CB -0.450 41.704 42.059 0.157 0.000 1.225 356 L HN 0.028 nan 8.230 nan 0.000 0.420 357 R N 0.438 121.075 120.500 0.228 0.000 2.491 357 R HA 0.093 4.433 4.340 -0.001 0.000 0.283 357 R C -1.318 175.081 176.300 0.166 0.000 1.072 357 R CA -1.592 54.636 56.100 0.214 0.000 1.048 357 R CB 0.345 30.733 30.300 0.147 0.000 0.983 357 R HN -0.134 nan 8.270 nan 0.000 0.450 358 P HA -0.264 nan 4.420 nan 0.000 0.218 358 P C 1.229 178.568 177.300 0.065 0.000 1.165 358 P CA 1.848 64.954 63.100 0.010 0.000 0.922 358 P CB 0.076 31.731 31.700 -0.075 0.000 0.794 359 G N -0.873 107.971 108.800 0.073 0.000 2.418 359 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 359 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 359 G C 1.580 176.535 174.900 0.092 0.000 1.158 359 G CA 0.955 46.105 45.100 0.084 0.000 0.771 359 G HN 0.185 nan 8.290 nan 0.000 0.545 360 V N 1.149 121.128 119.914 0.109 0.000 2.427 360 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 360 V C 2.751 178.934 176.094 0.150 0.000 1.051 360 V CA 1.266 63.643 62.300 0.128 0.000 1.048 360 V CB -0.383 31.531 31.823 0.151 0.000 0.666 360 V HN 0.393 nan 8.190 nan 0.000 0.456 361 I N 0.861 121.527 120.570 0.161 0.000 2.127 361 I HA -0.225 3.945 4.170 -0.001 0.000 0.241 361 I C 2.590 178.769 176.117 0.103 0.000 1.075 361 I CA 2.012 63.412 61.300 0.167 0.000 1.334 361 I CB -0.572 37.523 38.000 0.159 0.000 1.040 361 I HN 0.385 nan 8.210 nan 0.000 0.405 362 V N -0.409 119.559 119.914 0.091 0.000 2.490 362 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 362 V C 2.566 178.659 176.094 -0.002 0.000 1.061 362 V CA 1.740 64.070 62.300 0.050 0.000 1.064 362 V CB -0.823 31.031 31.823 0.051 0.000 0.670 362 V HN 0.402 nan 8.190 nan 0.000 0.461 363 R N 0.170 120.683 120.500 0.023 0.000 2.062 363 R HA -0.131 4.209 4.340 -0.001 0.000 0.229 363 R C 2.064 178.375 176.300 0.019 0.000 1.128 363 R CA 2.088 58.195 56.100 0.012 0.000 0.960 363 R CB -0.486 29.836 30.300 0.036 0.000 0.855 363 R HN 0.567 nan 8.270 nan 0.000 0.432 364 D N 0.634 121.065 120.400 0.052 0.000 2.144 364 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 364 D C 1.654 177.908 176.300 -0.077 0.000 0.978 364 D CA 0.973 55.003 54.000 0.049 0.000 0.833 364 D CB 0.032 40.940 40.800 0.180 0.000 0.961 364 D HN 0.268 nan 8.370 nan 0.000 0.470 365 L N 0.026 121.188 121.223 -0.101 0.000 2.592 365 L HA 0.075 4.415 4.340 -0.001 0.000 0.227 365 L C 0.021 176.877 176.870 -0.024 0.000 1.127 365 L CA -0.124 54.641 54.840 -0.126 0.000 0.884 365 L CB 0.009 42.040 42.059 -0.047 0.000 1.065 365 L HN -0.102 nan 8.230 nan 0.000 0.457 366 D N 0.832 121.213 120.400 -0.032 0.000 2.697 366 D HA -0.202 4.438 4.640 -0.001 0.000 0.238 366 D C 0.744 177.027 176.300 -0.028 0.000 1.152 366 D CA 0.542 54.515 54.000 -0.044 0.000 0.666 366 D CB -0.912 39.855 40.800 -0.055 0.000 1.037 366 D HN 0.248 nan 8.370 nan 0.000 0.423 367 L N -0.370 120.847 121.223 -0.010 0.000 2.650 367 L HA 0.009 4.349 4.340 -0.001 0.000 0.235 367 L C 2.118 178.960 176.870 -0.048 0.000 1.149 367 L CA 0.441 55.326 54.840 0.076 0.000 0.887 367 L CB -0.065 42.118 42.059 0.206 0.000 1.021 367 L HN 0.032 nan 8.230 nan 0.000 0.441 368 K N 0.011 120.270 120.400 -0.235 0.000 2.374 368 K HA 0.049 4.368 4.320 -0.001 0.000 0.196 368 K C 0.521 177.098 176.600 -0.038 0.000 1.023 368 K CA -0.073 56.051 56.287 -0.273 0.000 1.103 368 K CB 0.413 32.697 32.500 -0.360 0.000 0.848 368 K HN 0.003 nan 8.250 nan 0.000 0.528 369 K N 2.241 122.606 120.400 -0.058 0.000 2.218 369 K HA 0.085 4.405 4.320 -0.001 0.000 0.276 369 K C -2.417 174.127 176.600 -0.092 0.000 1.022 369 K CA -2.107 54.142 56.287 -0.064 0.000 0.946 369 K CB 0.780 33.225 32.500 -0.091 0.000 1.000 369 K HN -0.183 nan 8.250 nan 0.000 0.468 370 P HA 0.037 nan 4.420 nan 0.000 0.244 370 P C -0.146 177.109 177.300 -0.076 0.000 1.769 370 P CA 0.091 63.188 63.100 -0.005 0.000 1.102 370 P CB -0.157 31.569 31.700 0.043 0.000 1.937 371 I N -2.383 118.048 120.570 -0.232 0.000 4.154 371 I HA 0.086 4.256 4.170 -0.001 0.000 0.334 371 I C 0.827 176.873 176.117 -0.118 0.000 1.371 371 I CA -0.337 60.878 61.300 -0.143 0.000 1.110 371 I CB -0.910 37.024 38.000 -0.112 0.000 1.085 371 I HN -0.128 nan 8.210 nan 0.000 0.398 372 Y N 2.334 122.683 120.300 0.083 0.000 2.256 372 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 372 Y C 2.947 178.854 175.900 0.010 0.000 1.155 372 Y CA 2.136 60.266 58.100 0.050 0.000 1.203 372 Y CB -0.712 37.800 38.460 0.087 0.000 0.980 372 Y HN 0.366 nan 8.280 nan 0.000 0.530 373 Q N 1.234 121.116 119.800 0.137 0.000 2.079 373 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 373 Q C 1.988 178.013 176.000 0.042 0.000 0.974 373 Q CA 1.943 57.786 55.803 0.067 0.000 0.840 373 Q CB -0.088 28.657 28.738 0.012 0.000 0.898 373 Q HN 0.637 nan 8.270 nan 0.000 0.430 374 K N -1.236 119.204 120.400 0.066 0.000 2.439 374 K HA -0.028 4.292 4.320 -0.001 0.000 0.197 374 K C 1.614 178.309 176.600 0.158 0.000 1.041 374 K CA 1.423 57.789 56.287 0.131 0.000 0.970 374 K CB -0.055 32.544 32.500 0.165 0.000 0.773 374 K HN -0.049 nan 8.250 nan 0.000 0.479 375 T N 0.337 114.870 114.554 -0.034 0.000 3.067 375 T HA 0.180 4.529 4.350 -0.001 0.000 0.257 375 T C 1.576 175.973 174.700 -0.505 0.000 1.105 375 T CA 0.606 62.449 62.100 -0.428 0.000 1.104 375 T CB -0.061 68.444 68.868 -0.606 0.000 0.925 375 T HN 0.424 nan 8.240 nan 0.000 0.498 376 A N -0.339 122.392 122.820 -0.149 0.000 2.239 376 A HA 0.305 4.624 4.320 -0.001 0.000 0.209 376 A C 1.018 178.591 177.584 -0.018 0.000 1.171 376 A CA -0.006 52.025 52.037 -0.011 0.000 0.768 376 A CB -0.675 18.356 19.000 0.052 0.000 0.790 376 A HN 0.546 nan 8.150 nan 0.000 0.478 377 C N -3.473 115.779 119.300 -0.080 0.000 3.239 377 C HA 0.518 4.978 4.460 -0.001 0.000 0.329 377 C C -0.683 174.208 174.990 -0.166 0.000 1.252 377 C CA -0.466 58.428 59.018 -0.207 0.000 1.323 377 C CB -0.053 27.455 27.740 -0.387 0.000 1.663 377 C HN 0.888 nan 8.230 nan 0.000 0.487 378 Y N 2.039 122.300 120.300 -0.065 0.000 4.490 378 Y HA -0.056 4.493 4.550 -0.001 0.000 0.233 378 Y C 0.839 176.281 175.900 -0.762 0.000 1.101 378 Y CA 2.255 60.192 58.100 -0.272 0.000 2.010 378 Y CB -1.734 36.660 38.460 -0.110 0.000 1.622 378 Y HN 2.277 nan 8.280 nan 0.000 0.675 379 G N -1.227 107.347 108.800 -0.378 0.000 2.777 379 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 379 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 379 G C 0.007 174.903 174.900 -0.007 0.000 1.177 379 G CA -0.116 44.866 45.100 -0.197 0.000 0.775 379 G HN 0.429 nan 8.290 nan 0.000 0.613 380 H N 0.433 119.384 119.070 -0.198 0.000 2.482 380 H HA 0.309 4.864 4.556 -0.001 0.000 0.286 380 H C 0.985 176.223 175.328 -0.149 0.000 1.017 380 H CA 1.369 57.203 56.048 -0.356 0.000 1.322 380 H CB 0.130 29.470 29.762 -0.703 0.000 1.426 380 H HN 0.416 nan 8.280 nan 0.000 0.546 381 F N -0.864 119.303 119.950 0.362 0.000 2.480 381 F HA 0.554 5.080 4.527 -0.001 0.000 0.329 381 F C 1.289 177.285 175.800 0.326 0.000 1.091 381 F CA -0.325 57.894 58.000 0.364 0.000 0.972 381 F CB 1.963 41.111 39.000 0.247 0.000 1.150 381 F HN 0.202 nan 8.300 nan 0.000 0.467 382 G N 1.989 111.087 108.800 0.498 0.000 2.799 382 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.200 382 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.200 382 G C 0.234 175.253 174.900 0.198 0.000 1.206 382 G CA -0.916 44.380 45.100 0.326 0.000 0.827 382 G HN 0.516 nan 8.290 nan 0.000 0.511 383 R N 2.037 122.639 120.500 0.170 0.000 2.421 383 R HA 0.379 4.718 4.340 -0.001 0.000 0.305 383 R C 1.931 178.127 176.300 -0.174 0.000 1.039 383 R CA 0.521 56.594 56.100 -0.045 0.000 1.003 383 R CB 0.858 31.048 30.300 -0.182 0.000 0.959 383 R HN 0.556 nan 8.270 nan 0.000 0.427 384 S N 2.225 117.820 115.700 -0.175 0.000 2.469 384 S HA -0.191 4.278 4.470 -0.001 0.000 0.238 384 S C 1.367 175.773 174.600 -0.324 0.000 0.998 384 S CA 1.201 59.290 58.200 -0.184 0.000 0.957 384 S CB -0.160 62.974 63.200 -0.111 0.000 0.764 384 S HN 0.801 nan 8.310 nan 0.000 0.514 385 E N 0.011 119.903 120.200 -0.514 0.000 2.515 385 E HA -0.004 4.345 4.350 -0.001 0.000 0.201 385 E C -0.619 175.558 176.600 -0.705 0.000 1.071 385 E CA 0.082 56.128 56.400 -0.591 0.000 0.880 385 E CB -0.330 28.982 29.700 -0.646 0.000 0.828 385 E HN 0.556 nan 8.360 nan 0.000 0.540 386 F N 0.696 120.308 119.950 -0.564 0.000 2.421 386 F HA 0.326 4.852 4.527 -0.001 0.000 0.337 386 F C -1.510 173.695 175.800 -0.991 0.000 1.105 386 F CA -3.281 54.093 58.000 -1.042 0.000 1.049 386 F CB 1.196 39.152 39.000 -1.739 0.000 1.139 386 F HN -0.247 nan 8.300 nan 0.000 0.479 387 P HA -0.221 nan 4.420 nan 0.000 0.216 387 P C 1.290 178.360 177.300 -0.384 0.000 1.157 387 P CA 2.272 65.137 63.100 -0.391 0.000 0.880 387 P CB -0.156 31.411 31.700 -0.222 0.000 0.791 388 W N -0.292 120.853 121.300 -0.259 0.000 2.611 388 W HA 0.019 4.679 4.660 -0.001 0.000 0.251 388 W C 1.135 177.699 176.519 0.074 0.000 1.265 388 W CA 0.510 57.697 57.345 -0.263 0.000 1.295 388 W CB -1.234 28.169 29.460 -0.095 0.000 1.129 388 W HN -0.073 nan 8.180 nan 0.000 0.630 389 E N 0.843 120.970 120.200 -0.121 0.000 2.479 389 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 389 E C 0.028 176.693 176.600 0.108 0.000 1.049 389 E CA 0.143 56.581 56.400 0.063 0.000 0.870 389 E CB 0.332 30.006 29.700 -0.043 0.000 0.944 389 E HN 0.137 nan 8.360 nan 0.000 0.492 390 V N 4.043 124.024 119.914 0.112 0.000 2.368 390 V HA 0.168 4.288 4.120 -0.001 0.000 0.266 390 V C -2.267 174.066 176.094 0.399 0.000 1.045 390 V CA -1.800 60.600 62.300 0.168 0.000 0.899 390 V CB 0.755 32.633 31.823 0.091 0.000 1.006 390 V HN -0.062 nan 8.190 nan 0.000 0.470 391 P HA 0.116 nan 4.420 nan 0.000 0.265 391 P C -0.266 177.189 177.300 0.260 0.000 1.193 391 P CA -0.112 63.153 63.100 0.275 0.000 0.765 391 P CB 0.588 32.383 31.700 0.158 0.000 0.823 392 K N 2.619 123.119 120.400 0.167 0.000 2.126 392 K HA 0.095 4.415 4.320 -0.001 0.000 0.257 392 K C 1.060 177.655 176.600 -0.009 0.000 1.007 392 K CA -0.337 55.978 56.287 0.047 0.000 0.928 392 K CB 0.568 32.884 32.500 -0.307 0.000 1.013 392 K HN 0.137 nan 8.250 nan 0.000 0.473 393 K N 1.934 122.317 120.400 -0.028 0.000 2.001 393 K HA -0.067 4.253 4.320 -0.001 0.000 0.214 393 K C -0.197 176.401 176.600 -0.003 0.000 1.050 393 K CA 1.248 57.526 56.287 -0.016 0.000 0.934 393 K CB -0.495 31.988 32.500 -0.028 0.000 0.718 393 K HN 0.547 nan 8.250 nan 0.000 0.443 394 L N 0.289 121.470 121.223 -0.070 0.000 2.706 394 L HA -0.159 4.181 4.340 -0.001 0.000 0.666 394 L C 0.186 177.165 176.870 0.180 0.000 1.021 394 L CA -0.520 54.327 54.840 0.011 0.000 1.360 394 L CB -1.373 40.749 42.059 0.104 0.000 1.957 394 L HN -0.015 nan 8.230 nan 0.000 0.920 395 V N 2.301 122.267 119.914 0.085 0.000 3.305 395 V HA -0.015 4.105 4.120 -0.001 0.000 0.269 395 V C 1.038 177.286 176.094 0.256 0.000 1.157 395 V CA 1.059 63.412 62.300 0.088 0.000 1.157 395 V CB -0.896 30.931 31.823 0.007 0.000 0.772 395 V HN 0.621 nan 8.190 nan 0.000 0.498 396 F N 0.000 119.910 119.950 -0.066 0.000 2.286 396 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 396 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 396 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574