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 1t4r_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.636 176.600 0.060 0.000 0.988 6 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 6 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 7 P HA 0.559 nan 4.420 nan 0.000 0.290 7 P C -0.909 176.440 177.300 0.081 0.000 1.283 7 P CA -0.729 62.421 63.100 0.083 0.000 0.869 7 P CB 0.837 32.562 31.700 0.041 0.000 1.100 8 I N 1.062 121.630 120.570 -0.004 0.000 2.608 8 I HA 0.418 4.586 4.170 -0.003 0.000 0.295 8 I C -0.015 176.050 176.117 -0.087 0.000 1.049 8 I CA -0.762 60.465 61.300 -0.122 0.000 1.063 8 I CB 1.715 39.497 38.000 -0.362 0.000 1.248 8 I HN 0.466 nan 8.210 nan 0.000 0.424 9 E N 5.135 125.291 120.200 -0.074 0.000 2.220 9 E HA 0.485 4.833 4.350 -0.003 0.000 0.256 9 E C -1.416 175.161 176.600 -0.039 0.000 0.881 9 E CA -0.585 55.795 56.400 -0.034 0.000 0.766 9 E CB 1.311 31.009 29.700 -0.003 0.000 1.187 9 E HN 0.338 nan 8.360 nan 0.000 0.419 10 I N 5.591 126.144 120.570 -0.029 0.000 2.396 10 I HA 0.233 4.401 4.170 -0.003 0.000 0.289 10 I C -0.320 175.808 176.117 0.018 0.000 1.056 10 I CA 0.144 61.434 61.300 -0.017 0.000 1.365 10 I CB 0.800 38.788 38.000 -0.021 0.000 1.407 10 I HN 0.520 nan 8.210 nan 0.000 0.509 11 I N 5.879 126.452 120.570 0.005 0.000 2.418 11 I HA 0.446 4.614 4.170 -0.003 0.000 0.287 11 I C 0.600 176.739 176.117 0.037 0.000 1.008 11 I CA -0.561 60.738 61.300 -0.002 0.000 1.104 11 I CB 1.661 39.614 38.000 -0.079 0.000 1.264 11 I HN 0.640 nan 8.210 nan 0.000 0.438 12 G N 4.255 113.088 108.800 0.056 0.000 2.370 12 G HA2 0.545 4.503 3.960 -0.003 0.000 0.272 12 G HA3 0.545 4.503 3.960 -0.003 0.000 0.272 12 G C -0.061 174.910 174.900 0.118 0.000 1.208 12 G CA -0.345 44.800 45.100 0.075 0.000 0.856 12 G HN 0.774 nan 8.290 nan 0.000 0.500 13 A N 4.697 127.637 122.820 0.200 0.000 3.218 13 A HA 0.571 4.889 4.320 -0.003 0.000 0.321 13 A C -1.897 175.956 177.584 0.448 0.000 1.012 13 A CA -1.176 51.098 52.037 0.396 0.000 0.948 13 A CB 0.817 20.008 19.000 0.318 0.000 1.050 13 A HN 0.487 nan 8.150 nan 0.000 0.492 14 P HA 0.036 nan 4.420 nan 0.000 0.235 14 P C -0.729 176.829 177.300 0.430 0.000 1.670 14 P CA 0.496 63.787 63.100 0.318 0.000 1.017 14 P CB -0.650 31.173 31.700 0.205 0.000 1.945 15 F N 1.823 121.883 119.950 0.182 0.000 2.492 15 F HA 0.406 4.931 4.527 -0.003 0.000 0.327 15 F C 1.132 176.936 175.800 0.008 0.000 1.079 15 F CA -0.338 57.670 58.000 0.014 0.000 0.967 15 F CB 2.053 40.887 39.000 -0.278 0.000 1.169 15 F HN 0.041 nan 8.300 nan 0.000 0.472 16 S N 1.308 116.493 115.700 -0.858 0.000 2.733 16 S HA 0.149 4.617 4.470 -0.003 0.000 0.270 16 S C 0.850 175.088 174.600 -0.603 0.000 1.062 16 S CA -0.395 57.496 58.200 -0.516 0.000 1.256 16 S CB -0.047 62.988 63.200 -0.275 0.000 1.187 16 S HN 0.548 nan 8.310 nan 0.000 0.666 17 K N 2.277 122.019 120.400 -1.096 0.000 2.574 17 K HA 0.248 4.566 4.320 -0.003 0.000 0.193 17 K C 1.734 178.266 176.600 -0.114 0.000 1.035 17 K CA 0.816 56.816 56.287 -0.479 0.000 0.982 17 K CB -0.776 31.537 32.500 -0.310 0.000 0.795 17 K HN 0.561 nan 8.250 nan 0.000 0.491 18 G N 0.284 109.064 108.800 -0.034 0.000 2.534 18 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.217 18 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.217 18 G C 0.148 175.032 174.900 -0.028 0.000 1.128 18 G CA 0.449 45.642 45.100 0.155 0.000 0.784 18 G HN 0.428 nan 8.290 nan 0.000 0.542 19 Q N -2.048 117.628 119.800 -0.206 0.000 2.630 19 Q HA 0.435 4.773 4.340 -0.003 0.000 0.295 19 Q C -2.598 173.271 176.000 -0.217 0.000 0.944 19 Q CA -1.518 54.061 55.803 -0.373 0.000 0.766 19 Q CB 1.364 29.554 28.738 -0.913 0.000 1.471 19 Q HN -0.091 nan 8.270 nan 0.000 0.416 20 P HA -0.055 nan 4.420 nan 0.000 0.233 20 P C -0.537 176.711 177.300 -0.087 0.000 1.167 20 P CA 0.608 63.649 63.100 -0.099 0.000 0.770 20 P CB 0.409 32.072 31.700 -0.062 0.000 0.837 21 R N 0.712 121.150 120.500 -0.103 0.000 2.221 21 R HA 0.468 4.806 4.340 -0.003 0.000 0.327 21 R C 0.823 177.082 176.300 -0.068 0.000 1.033 21 R CA -0.414 55.646 56.100 -0.068 0.000 0.887 21 R CB 0.956 31.226 30.300 -0.049 0.000 1.057 21 R HN 0.019 nan 8.270 nan 0.000 0.455 22 G N 0.417 109.185 108.800 -0.052 0.000 2.483 22 G HA2 0.389 4.347 3.960 -0.003 0.000 0.248 22 G HA3 0.389 4.347 3.960 -0.003 0.000 0.248 22 G C 0.801 175.683 174.900 -0.031 0.000 1.248 22 G CA 0.492 45.563 45.100 -0.049 0.000 0.838 22 G HN 0.721 nan 8.290 nan 0.000 0.566 23 G N -0.355 108.428 108.800 -0.028 0.000 2.541 23 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.201 23 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.201 23 G C 1.468 176.368 174.900 0.001 0.000 1.026 23 G CA 0.729 45.824 45.100 -0.009 0.000 0.687 23 G HN 1.529 nan 8.290 nan 0.000 0.492 24 V N 1.738 121.648 119.914 -0.005 0.000 2.380 24 V HA -0.174 3.945 4.120 -0.003 0.000 0.251 24 V C 2.787 178.901 176.094 0.034 0.000 1.063 24 V CA 2.766 65.076 62.300 0.017 0.000 1.055 24 V CB -0.868 30.965 31.823 0.017 0.000 0.657 24 V HN 0.724 nan 8.190 nan 0.000 0.455 25 E N 2.215 122.427 120.200 0.020 0.000 2.219 25 E HA -0.311 4.037 4.350 -0.003 0.000 0.198 25 E C 1.835 178.473 176.600 0.064 0.000 0.998 25 E CA 1.881 58.316 56.400 0.059 0.000 0.818 25 E CB -0.549 29.176 29.700 0.042 0.000 0.741 25 E HN 0.691 nan 8.360 nan 0.000 0.477 26 K N 0.607 121.032 120.400 0.040 0.000 2.525 26 K HA 0.064 4.382 4.320 -0.003 0.000 0.192 26 K C 1.972 178.596 176.600 0.040 0.000 1.029 26 K CA 0.426 56.735 56.287 0.037 0.000 1.029 26 K CB -0.138 32.377 32.500 0.024 0.000 0.814 26 K HN 0.305 nan 8.250 nan 0.000 0.503 27 G N 2.880 111.708 108.800 0.048 0.000 2.514 27 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.217 27 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.217 27 G C -1.029 173.897 174.900 0.043 0.000 1.198 27 G CA 0.694 45.821 45.100 0.046 0.000 0.780 27 G HN 0.219 nan 8.290 nan 0.000 0.565 28 P HA -0.081 nan 4.420 nan 0.000 0.216 28 P C 2.213 179.532 177.300 0.032 0.000 1.153 28 P CA 2.117 65.244 63.100 0.046 0.000 0.858 28 P CB -0.186 31.552 31.700 0.062 0.000 0.789 29 A N -0.224 122.615 122.820 0.033 0.000 1.902 29 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 29 A C 2.303 179.898 177.584 0.018 0.000 1.181 29 A CA 2.181 54.232 52.037 0.023 0.000 0.623 29 A CB -1.595 17.418 19.000 0.023 0.000 0.818 29 A HN 0.202 nan 8.150 nan 0.000 0.443 30 A N -0.155 122.678 122.820 0.021 0.000 1.855 30 A HA -0.028 4.290 4.320 -0.003 0.000 0.215 30 A C 2.165 179.757 177.584 0.015 0.000 1.191 30 A CA 1.456 53.503 52.037 0.018 0.000 0.613 30 A CB -0.711 18.302 19.000 0.021 0.000 0.829 30 A HN 0.462 nan 8.150 nan 0.000 0.442 31 L N -0.940 120.293 121.223 0.016 0.000 2.043 31 L HA -0.243 4.095 4.340 -0.003 0.000 0.212 31 L C 2.922 179.796 176.870 0.006 0.000 1.075 31 L CA 1.634 56.480 54.840 0.010 0.000 0.752 31 L CB -0.519 41.545 42.059 0.009 0.000 0.891 31 L HN 0.378 nan 8.230 nan 0.000 0.432 32 R N -0.005 120.499 120.500 0.007 0.000 2.073 32 R HA -0.157 4.181 4.340 -0.003 0.000 0.229 32 R C 2.245 178.546 176.300 0.002 0.000 1.120 32 R CA 0.926 57.028 56.100 0.003 0.000 0.967 32 R CB -0.260 30.042 30.300 0.004 0.000 0.862 32 R HN 0.050 nan 8.270 nan 0.000 0.436 33 K N 1.005 121.408 120.400 0.005 0.000 2.362 33 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 33 K C 1.348 177.951 176.600 0.004 0.000 1.045 33 K CA 1.342 57.632 56.287 0.005 0.000 0.936 33 K CB -0.048 32.456 32.500 0.007 0.000 0.747 33 K HN 0.202 nan 8.250 nan 0.000 0.467 34 A N -1.161 121.662 122.820 0.005 0.000 2.308 34 A HA 0.379 4.697 4.320 -0.003 0.000 0.217 34 A C 1.221 178.806 177.584 0.002 0.000 1.216 34 A CA 0.450 52.490 52.037 0.005 0.000 0.864 34 A CB -0.160 18.845 19.000 0.007 0.000 0.902 34 A HN 0.396 nan 8.150 nan 0.000 0.499 35 G N -0.843 107.957 108.800 -0.001 0.000 2.132 35 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.234 35 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.234 35 G C 0.761 175.656 174.900 -0.009 0.000 0.989 35 G CA 0.495 45.592 45.100 -0.004 0.000 0.676 35 G HN 0.930 nan 8.290 nan 0.000 0.522 36 L N 0.486 121.703 121.223 -0.009 0.000 2.081 36 L HA -0.049 4.289 4.340 -0.003 0.000 0.212 36 L C 2.695 179.549 176.870 -0.028 0.000 1.080 36 L CA 3.020 57.851 54.840 -0.016 0.000 0.754 36 L CB -0.642 41.409 42.059 -0.013 0.000 0.893 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 V N -0.693 119.205 119.914 -0.026 0.000 2.323 37 V HA -0.182 3.936 4.120 -0.003 0.000 0.244 37 V C 2.542 178.616 176.094 -0.033 0.000 1.041 37 V CA 1.604 63.883 62.300 -0.036 0.000 1.025 37 V CB -0.662 31.144 31.823 -0.027 0.000 0.656 37 V HN 0.362 nan 8.190 nan 0.000 0.451 38 E N 0.611 120.799 120.200 -0.021 0.000 2.077 38 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 38 E C 2.190 178.782 176.600 -0.015 0.000 0.989 38 E CA 1.218 57.609 56.400 -0.015 0.000 0.800 38 E CB -0.348 29.347 29.700 -0.009 0.000 0.746 38 E HN 0.527 nan 8.360 nan 0.000 0.452 39 K N 0.065 120.456 120.400 -0.014 0.000 2.147 39 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 39 K C 2.099 178.689 176.600 -0.018 0.000 1.049 39 K CA 0.753 57.033 56.287 -0.011 0.000 0.936 39 K CB -0.129 32.365 32.500 -0.009 0.000 0.722 39 K HN 0.101 nan 8.250 nan 0.000 0.446 40 L N 0.979 122.179 121.223 -0.037 0.000 2.056 40 L HA -0.177 4.162 4.340 -0.003 0.000 0.207 40 L C 2.125 178.970 176.870 -0.042 0.000 1.078 40 L CA 1.299 56.100 54.840 -0.065 0.000 0.749 40 L CB -0.205 41.774 42.059 -0.134 0.000 0.901 40 L HN 0.097 nan 8.230 nan 0.000 0.433 41 K N 0.031 120.412 120.400 -0.032 0.000 2.218 41 K HA -0.214 4.104 4.320 -0.003 0.000 0.205 41 K C 1.669 178.273 176.600 0.006 0.000 1.046 41 K CA 1.250 57.529 56.287 -0.012 0.000 0.933 41 K CB -0.085 32.407 32.500 -0.013 0.000 0.728 41 K HN 0.394 nan 8.250 nan 0.000 0.454 42 E N 0.569 120.773 120.200 0.006 0.000 2.516 42 E HA -0.073 4.275 4.350 -0.003 0.000 0.199 42 E C 0.807 177.425 176.600 0.030 0.000 1.069 42 E CA 0.631 57.041 56.400 0.017 0.000 0.876 42 E CB 0.043 29.750 29.700 0.013 0.000 0.843 42 E HN 0.393 nan 8.360 nan 0.000 0.530 43 T N -1.383 113.197 114.554 0.044 0.000 2.852 43 T HA 0.075 4.423 4.350 -0.003 0.000 0.281 43 T C 1.031 175.800 174.700 0.116 0.000 0.993 43 T CA -0.694 61.460 62.100 0.089 0.000 0.933 43 T CB 1.167 70.114 68.868 0.132 0.000 1.187 43 T HN 0.117 nan 8.240 nan 0.000 0.559 44 E N -0.807 119.492 120.200 0.165 0.000 2.494 44 E HA 0.055 4.403 4.350 -0.003 0.000 0.193 44 E C -0.804 175.788 176.600 -0.014 0.000 1.074 44 E CA -0.227 56.208 56.400 0.058 0.000 0.867 44 E CB -0.288 29.416 29.700 0.006 0.000 0.924 44 E HN 0.619 nan 8.360 nan 0.000 0.502 45 Y N 0.875 121.172 120.300 -0.005 0.000 2.457 45 Y HA 0.309 4.856 4.550 -0.004 0.000 0.333 45 Y C 0.551 176.415 175.900 -0.059 0.000 1.119 45 Y CA -1.324 56.757 58.100 -0.032 0.000 1.143 45 Y CB 1.041 39.451 38.460 -0.084 0.000 1.230 45 Y HN -0.083 nan 8.280 nan 0.000 0.469 46 N N 1.010 119.764 118.700 0.091 0.000 2.434 46 N HA 0.355 5.093 4.740 -0.003 0.000 0.272 46 N C -1.460 174.057 175.510 0.013 0.000 1.040 46 N CA -0.085 52.983 53.050 0.031 0.000 0.956 46 N CB 1.519 40.013 38.487 0.011 0.000 1.108 46 N HN 0.250 nan 8.380 nan 0.000 0.481 47 V N 3.197 123.101 119.914 -0.017 0.000 2.459 47 V HA 0.453 4.572 4.120 -0.003 0.000 0.295 47 V C 0.258 176.330 176.094 -0.036 0.000 1.029 47 V CA -0.724 61.545 62.300 -0.053 0.000 0.874 47 V CB 1.919 33.694 31.823 -0.079 0.000 0.985 47 V HN 0.542 nan 8.190 nan 0.000 0.438 48 R N 2.547 123.027 120.500 -0.034 0.000 2.502 48 R HA 0.348 4.686 4.340 -0.003 0.000 0.300 48 R C -1.547 174.751 176.300 -0.003 0.000 0.984 48 R CA -0.587 55.505 56.100 -0.014 0.000 0.882 48 R CB 1.621 31.922 30.300 0.002 0.000 1.180 48 R HN 0.766 nan 8.270 nan 0.000 0.444 49 D N 2.359 122.758 120.400 -0.002 0.000 2.313 49 D HA 0.027 4.666 4.640 -0.003 0.000 0.239 49 D C 0.572 176.895 176.300 0.039 0.000 1.142 49 D CA 0.023 54.031 54.000 0.014 0.000 0.847 49 D CB 0.851 41.648 40.800 -0.004 0.000 1.082 49 D HN 0.624 nan 8.370 nan 0.000 0.480 50 H N 3.672 122.724 119.070 -0.031 0.000 2.548 50 H HA 0.119 4.673 4.556 -0.003 0.000 0.268 50 H C 0.837 176.144 175.328 -0.036 0.000 0.975 50 H CA 1.246 57.276 56.048 -0.031 0.000 1.195 50 H CB 0.331 30.076 29.762 -0.028 0.000 1.397 50 H HN 0.691 nan 8.280 nan 0.000 0.572 51 G N 0.992 109.838 108.800 0.077 0.000 2.728 51 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.294 51 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.294 51 G C -1.269 173.678 174.900 0.078 0.000 1.342 51 G CA -0.142 44.976 45.100 0.031 0.000 0.866 51 G HN 0.392 nan 8.290 nan 0.000 0.534 52 D N 0.223 120.637 120.400 0.022 0.000 2.210 52 D HA 0.550 5.188 4.640 -0.003 0.000 0.249 52 D C 1.007 177.264 176.300 -0.071 0.000 1.062 52 D CA -0.225 53.773 54.000 -0.003 0.000 0.891 52 D CB 1.210 42.005 40.800 -0.009 0.000 1.186 52 D HN 0.521 nan 8.370 nan 0.000 0.432 53 L N 0.786 121.900 121.223 -0.180 0.000 2.418 53 L HA 0.456 4.794 4.340 -0.003 0.000 0.265 53 L C 0.575 177.089 176.870 -0.593 0.000 1.143 53 L CA -0.767 53.844 54.840 -0.381 0.000 0.809 53 L CB 0.661 42.387 42.059 -0.555 0.000 1.124 53 L HN 0.316 nan 8.230 nan 0.000 0.456 54 A N 2.839 125.375 122.820 -0.474 0.000 2.256 54 A HA 0.622 4.940 4.320 -0.003 0.000 0.317 54 A C -0.869 176.500 177.584 -0.358 0.000 1.318 54 A CA -0.409 51.425 52.037 -0.339 0.000 0.894 54 A CB -0.117 18.794 19.000 -0.149 0.000 1.165 54 A HN 0.432 nan 8.150 nan 0.000 0.525 55 F N 2.707 122.690 119.950 0.055 0.000 2.424 55 F HA 0.363 4.888 4.527 -0.003 0.000 0.356 55 F C 0.836 176.671 175.800 0.058 0.000 1.110 55 F CA -0.723 57.309 58.000 0.053 0.000 1.161 55 F CB 1.298 40.377 39.000 0.132 0.000 1.115 55 F HN 0.444 nan 8.300 nan 0.000 0.507 56 V N 0.622 120.653 119.914 0.194 0.000 2.470 56 V HA 0.203 4.322 4.120 -0.003 0.000 0.276 56 V C 0.127 176.305 176.094 0.139 0.000 1.040 56 V CA -0.660 61.712 62.300 0.120 0.000 1.008 56 V CB 0.719 32.580 31.823 0.064 0.000 0.990 56 V HN 0.598 nan 8.190 nan 0.000 0.477 57 D N 4.205 124.680 120.400 0.124 0.000 2.339 57 D HA 0.217 4.855 4.640 -0.003 0.000 0.256 57 D C -0.027 176.322 176.300 0.083 0.000 1.214 57 D CA 0.026 54.096 54.000 0.117 0.000 0.877 57 D CB 1.685 42.544 40.800 0.099 0.000 1.111 57 D HN 0.575 nan 8.370 nan 0.000 0.478 58 V N 7.375 127.339 119.914 0.083 0.000 2.450 58 V HA 0.090 4.208 4.120 -0.003 0.000 0.281 58 V C -1.521 174.609 176.094 0.061 0.000 1.019 58 V CA -0.933 61.405 62.300 0.064 0.000 1.062 58 V CB 0.447 32.307 31.823 0.062 0.000 0.979 58 V HN 0.462 nan 8.190 nan 0.000 0.477 59 P HA 0.209 nan 4.420 nan 0.000 0.279 59 P C 0.104 177.432 177.300 0.048 0.000 1.239 59 P CA -0.282 62.846 63.100 0.046 0.000 0.789 59 P CB 0.534 32.257 31.700 0.038 0.000 0.933 60 N N 0.309 119.037 118.700 0.047 0.000 2.754 60 N HA -0.176 4.562 4.740 -0.003 0.000 0.248 60 N C -0.541 175.006 175.510 0.062 0.000 1.093 60 N CA 0.680 53.759 53.050 0.049 0.000 0.699 60 N CB -1.818 36.696 38.487 0.045 0.000 1.016 60 N HN 0.466 nan 8.380 nan 0.000 0.552 61 D N 0.246 120.687 120.400 0.068 0.000 2.498 61 D HA 0.160 4.798 4.640 -0.003 0.000 0.229 61 D C -0.490 175.866 176.300 0.094 0.000 1.188 61 D CA 0.181 54.233 54.000 0.086 0.000 1.028 61 D CB -0.152 40.703 40.800 0.092 0.000 1.087 61 D HN 0.235 nan 8.370 nan 0.000 0.510 62 S N 3.501 119.260 115.700 0.098 0.000 2.576 62 S HA 0.271 4.739 4.470 -0.003 0.000 0.276 62 S C -2.193 172.488 174.600 0.135 0.000 1.339 62 S CA -1.037 57.223 58.200 0.100 0.000 1.039 62 S CB 0.925 64.181 63.200 0.093 0.000 0.902 62 S HN 0.399 nan 8.310 nan 0.000 0.516 63 P HA 0.156 nan 4.420 nan 0.000 0.271 63 P C -0.778 176.636 177.300 0.189 0.000 1.216 63 P CA -0.311 62.877 63.100 0.147 0.000 0.771 63 P CB 0.198 31.953 31.700 0.093 0.000 0.864 64 F N 4.713 124.716 119.950 0.088 0.000 2.405 64 F HA 0.135 4.660 4.527 -0.003 0.000 0.358 64 F C 1.345 177.186 175.800 0.068 0.000 1.151 64 F CA 0.429 58.481 58.000 0.087 0.000 1.161 64 F CB -0.427 38.644 39.000 0.119 0.000 1.245 64 F HN 0.532 nan 8.300 nan 0.000 0.545 65 Q N 2.719 122.328 119.800 -0.319 0.000 2.108 65 Q HA -0.372 3.966 4.340 -0.003 0.000 0.376 65 Q C 1.159 177.107 176.000 -0.086 0.000 1.048 65 Q CA 2.483 58.120 55.803 -0.277 0.000 0.965 65 Q CB -1.391 27.084 28.738 -0.438 0.000 2.066 65 Q HN 0.730 nan 8.270 nan 0.000 0.828 66 I N 0.310 120.860 120.570 -0.035 0.000 3.616 66 I HA 0.048 4.216 4.170 -0.003 0.000 0.296 66 I C 0.460 176.625 176.117 0.080 0.000 1.226 66 I CA 0.106 61.419 61.300 0.021 0.000 1.394 66 I CB 0.903 38.910 38.000 0.011 0.000 1.171 66 I HN 0.075 nan 8.210 nan 0.000 0.442 67 V N 3.424 123.425 119.914 0.145 0.000 2.720 67 V HA -0.105 4.013 4.120 -0.003 0.000 0.307 67 V C 0.259 176.463 176.094 0.183 0.000 1.071 67 V CA 0.538 62.952 62.300 0.190 0.000 1.199 67 V CB -0.201 31.794 31.823 0.288 0.000 0.900 67 V HN 0.235 nan 8.190 nan 0.000 0.494 68 K N 4.087 124.579 120.400 0.153 0.000 2.138 68 K HA 0.387 4.706 4.320 -0.003 0.000 0.263 68 K C 0.344 177.038 176.600 0.157 0.000 0.965 68 K CA -0.800 55.568 56.287 0.133 0.000 0.868 68 K CB 0.762 33.315 32.500 0.088 0.000 1.083 68 K HN 0.696 nan 8.250 nan 0.000 0.443 69 N N 1.533 120.320 118.700 0.145 0.000 2.707 69 N HA -0.146 4.592 4.740 -0.003 0.000 0.253 69 N C -1.797 173.840 175.510 0.212 0.000 0.998 69 N CA 0.418 53.561 53.050 0.155 0.000 0.751 69 N CB -0.923 37.642 38.487 0.130 0.000 0.920 69 N HN 0.574 nan 8.380 nan 0.000 0.539 70 P HA -0.190 nan 4.420 nan 0.000 0.215 70 P C 1.281 178.732 177.300 0.251 0.000 1.153 70 P CA 1.357 64.671 63.100 0.358 0.000 0.853 70 P CB 0.123 32.025 31.700 0.336 0.000 0.788 71 R N -0.130 120.460 120.500 0.149 0.000 2.092 71 R HA -0.004 4.334 4.340 -0.003 0.000 0.231 71 R C 2.710 179.017 176.300 0.012 0.000 1.119 71 R CA 1.468 57.601 56.100 0.055 0.000 0.970 71 R CB -0.820 29.523 30.300 0.072 0.000 0.864 71 R HN 0.208 nan 8.270 nan 0.000 0.440 72 S N 0.486 116.235 115.700 0.082 0.000 2.368 72 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 72 S C 2.127 176.743 174.600 0.026 0.000 1.029 72 S CA 1.119 59.385 58.200 0.110 0.000 0.988 72 S CB -0.080 63.251 63.200 0.219 0.000 0.838 72 S HN 0.061 nan 8.310 nan 0.000 0.462 73 V N 1.649 121.615 119.914 0.087 0.000 2.427 73 V HA -0.095 4.023 4.120 -0.003 0.000 0.248 73 V C 2.590 178.447 176.094 -0.395 0.000 1.051 73 V CA 1.835 64.090 62.300 -0.075 0.000 1.048 73 V CB -1.416 30.564 31.823 0.261 0.000 0.666 73 V HN 0.580 nan 8.190 nan 0.000 0.456 74 G N -0.122 108.313 108.800 -0.607 0.000 2.418 74 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 74 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 74 G C 1.613 176.310 174.900 -0.337 0.000 1.158 74 G CA 1.180 45.680 45.100 -1.000 0.000 0.771 74 G HN 0.452 nan 8.290 nan 0.000 0.545 75 K N 1.165 121.402 120.400 -0.272 0.000 2.062 75 K HA 0.224 4.542 4.320 -0.003 0.000 0.205 75 K C 2.692 179.123 176.600 -0.282 0.000 1.051 75 K CA 1.434 57.583 56.287 -0.230 0.000 0.941 75 K CB -0.764 31.664 32.500 -0.119 0.000 0.719 75 K HN 0.146 nan 8.250 nan 0.000 0.440 76 A N 1.189 123.773 122.820 -0.393 0.000 1.908 76 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 76 A C 1.998 179.302 177.584 -0.466 0.000 1.181 76 A CA 1.959 53.628 52.037 -0.612 0.000 0.627 76 A CB -0.719 17.282 19.000 -1.664 0.000 0.818 76 A HN 0.423 nan 8.150 nan 0.000 0.445 77 N N -0.635 117.821 118.700 -0.408 0.000 2.216 77 N HA -0.143 4.595 4.740 -0.003 0.000 0.183 77 N C 1.802 177.104 175.510 -0.347 0.000 1.017 77 N CA 1.396 54.352 53.050 -0.158 0.000 0.861 77 N CB -0.275 38.299 38.487 0.146 0.000 0.986 77 N HN 0.793 nan 8.380 nan 0.000 0.428 78 E N 1.241 120.973 120.200 -0.781 0.000 2.058 78 E HA -0.240 4.108 4.350 -0.003 0.000 0.194 78 E C 1.955 178.104 176.600 -0.751 0.000 0.997 78 E CA 1.140 56.571 56.400 -1.616 0.000 0.801 78 E CB -0.014 28.719 29.700 -1.612 0.000 0.746 78 E HN 0.334 nan 8.360 nan 0.000 0.450 79 Q N 0.117 119.674 119.800 -0.406 0.000 2.050 79 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 79 Q C 2.382 178.309 176.000 -0.123 0.000 0.980 79 Q CA 1.611 57.300 55.803 -0.189 0.000 0.840 79 Q CB -0.178 28.544 28.738 -0.027 0.000 0.898 79 Q HN 0.382 nan 8.270 nan 0.000 0.424 80 L N 0.711 121.905 121.223 -0.049 0.000 2.046 80 L HA -0.101 4.238 4.340 -0.003 0.000 0.208 80 L C 2.248 179.093 176.870 -0.042 0.000 1.077 80 L CA 2.275 57.115 54.840 0.000 0.000 0.747 80 L CB -0.933 41.171 42.059 0.074 0.000 0.896 80 L HN 0.277 nan 8.230 nan 0.000 0.432 81 A N -0.570 122.198 122.820 -0.087 0.000 1.978 81 A HA -0.127 4.191 4.320 -0.003 0.000 0.220 81 A C 2.442 179.998 177.584 -0.047 0.000 1.170 81 A CA 1.836 53.858 52.037 -0.024 0.000 0.636 81 A CB -1.100 17.893 19.000 -0.012 0.000 0.810 81 A HN 0.606 nan 8.150 nan 0.000 0.448 82 A N -0.523 122.224 122.820 -0.122 0.000 1.855 82 A HA -0.002 4.316 4.320 -0.003 0.000 0.215 82 A C 2.218 179.769 177.584 -0.055 0.000 1.191 82 A CA 1.789 53.773 52.037 -0.088 0.000 0.613 82 A CB -0.998 17.931 19.000 -0.119 0.000 0.829 82 A HN 0.421 nan 8.150 nan 0.000 0.442 83 V N -0.302 119.566 119.914 -0.076 0.000 2.343 83 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 83 V C 2.548 178.588 176.094 -0.090 0.000 1.051 83 V CA 1.971 64.206 62.300 -0.108 0.000 1.036 83 V CB -0.784 30.917 31.823 -0.203 0.000 0.654 83 V HN 0.362 nan 8.190 nan 0.000 0.451 84 V N 0.238 120.126 119.914 -0.044 0.000 2.358 84 V HA -0.206 3.913 4.120 -0.003 0.000 0.246 84 V C 2.716 178.830 176.094 0.034 0.000 1.047 84 V CA 1.805 64.105 62.300 0.000 0.000 1.035 84 V CB -1.072 30.787 31.823 0.061 0.000 0.658 84 V HN 0.548 nan 8.190 nan 0.000 0.452 85 A N -0.090 122.757 122.820 0.045 0.000 1.883 85 A HA -0.285 4.033 4.320 -0.003 0.000 0.217 85 A C 2.180 179.787 177.584 0.039 0.000 1.186 85 A CA 2.210 54.283 52.037 0.061 0.000 0.624 85 A CB -0.547 18.482 19.000 0.049 0.000 0.822 85 A HN 0.525 nan 8.150 nan 0.000 0.444 86 E N -0.151 120.058 120.200 0.015 0.000 2.058 86 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 86 E C 2.291 178.903 176.600 0.021 0.000 0.997 86 E CA 2.316 58.724 56.400 0.014 0.000 0.801 86 E CB -0.521 29.183 29.700 0.006 0.000 0.746 86 E HN 0.736 nan 8.360 nan 0.000 0.450 87 T N -1.763 112.798 114.554 0.011 0.000 2.857 87 T HA -0.087 4.262 4.350 -0.003 0.000 0.266 87 T C 1.778 176.501 174.700 0.038 0.000 1.048 87 T CA 0.758 62.869 62.100 0.018 0.000 1.139 87 T CB -0.168 68.696 68.868 -0.007 0.000 0.874 87 T HN 0.003 nan 8.240 nan 0.000 0.455 88 Q N 1.173 121.005 119.800 0.052 0.000 2.124 88 Q HA -0.029 4.310 4.340 -0.003 0.000 0.202 88 Q C 2.332 178.395 176.000 0.104 0.000 0.977 88 Q CA 1.290 57.158 55.803 0.108 0.000 0.850 88 Q CB -0.369 28.471 28.738 0.170 0.000 0.901 88 Q HN 0.626 nan 8.270 nan 0.000 0.429 89 K N 0.744 121.179 120.400 0.057 0.000 2.103 89 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 89 K C 1.008 177.630 176.600 0.036 0.000 1.048 89 K CA 1.017 57.321 56.287 0.029 0.000 0.930 89 K CB 0.082 32.593 32.500 0.019 0.000 0.716 89 K HN 0.150 nan 8.250 nan 0.000 0.444 90 N N 0.301 119.026 118.700 0.042 0.000 2.421 90 N HA -0.011 4.727 4.740 -0.003 0.000 0.201 90 N C 0.506 176.048 175.510 0.052 0.000 1.198 90 N CA 0.960 54.034 53.050 0.039 0.000 0.838 90 N CB 0.498 39.005 38.487 0.034 0.000 1.011 90 N HN 0.444 nan 8.380 nan 0.000 0.463 91 G N 1.328 110.174 108.800 0.076 0.000 2.233 91 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.270 91 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.270 91 G C 0.409 175.363 174.900 0.090 0.000 1.011 91 G CA 1.177 46.338 45.100 0.102 0.000 0.762 91 G HN 0.522 nan 8.290 nan 0.000 0.511 92 T N -1.768 112.830 114.554 0.072 0.000 2.928 92 T HA 0.713 5.061 4.350 -0.003 0.000 0.284 92 T C 0.520 175.248 174.700 0.047 0.000 1.008 92 T CA -1.002 61.132 62.100 0.057 0.000 1.057 92 T CB 1.848 70.737 68.868 0.036 0.000 1.018 92 T HN 0.428 nan 8.240 nan 0.000 0.493 93 I N 3.224 123.824 120.570 0.050 0.000 2.371 93 I HA 0.245 4.414 4.170 -0.003 0.000 0.290 93 I C 0.817 176.929 176.117 -0.008 0.000 1.028 93 I CA -0.536 60.785 61.300 0.034 0.000 1.345 93 I CB 1.255 39.331 38.000 0.127 0.000 1.407 93 I HN 0.838 nan 8.210 nan 0.000 0.501 94 S N 5.859 121.533 115.700 -0.044 0.000 2.508 94 S HA 0.609 5.077 4.470 -0.003 0.000 0.284 94 S C -0.491 174.104 174.600 -0.009 0.000 1.192 94 S CA -0.754 57.423 58.200 -0.037 0.000 1.070 94 S CB 1.793 64.965 63.200 -0.047 0.000 1.004 94 S HN 0.328 nan 8.310 nan 0.000 0.493 95 V N 3.766 123.679 119.914 -0.001 0.000 2.357 95 V HA 0.292 4.410 4.120 -0.003 0.000 0.281 95 V C -0.414 175.692 176.094 0.021 0.000 1.015 95 V CA -0.706 61.611 62.300 0.027 0.000 0.827 95 V CB 1.335 33.178 31.823 0.033 0.000 1.018 95 V HN 0.864 nan 8.190 nan 0.000 0.432 96 V N 6.563 126.499 119.914 0.037 0.000 2.461 96 V HA 0.374 4.492 4.120 -0.003 0.000 0.275 96 V C 0.112 176.238 176.094 0.054 0.000 1.047 96 V CA -0.313 62.021 62.300 0.056 0.000 0.955 96 V CB 1.501 33.381 31.823 0.095 0.000 0.988 96 V HN 0.600 nan 8.190 nan 0.000 0.471 97 L N 5.121 126.380 121.223 0.060 0.000 2.262 97 L HA 0.558 4.896 4.340 -0.003 0.000 0.288 97 L C 0.931 177.854 176.870 0.088 0.000 1.035 97 L CA -0.244 54.630 54.840 0.057 0.000 0.820 97 L CB 1.127 43.215 42.059 0.047 0.000 1.204 97 L HN 0.760 nan 8.230 nan 0.000 0.424 98 G N 1.916 110.763 108.800 0.078 0.000 2.467 98 G HA2 0.413 4.371 3.960 -0.003 0.000 0.257 98 G HA3 0.413 4.371 3.960 -0.003 0.000 0.257 98 G C 0.707 175.672 174.900 0.109 0.000 1.227 98 G CA 0.117 45.282 45.100 0.108 0.000 0.835 98 G HN 0.733 nan 8.290 nan 0.000 0.556 99 G N 1.238 110.123 108.800 0.141 0.000 1.963 99 G HA2 0.088 4.047 3.960 -0.003 0.000 0.907 99 G HA3 0.088 4.047 3.960 -0.003 0.000 0.907 99 G C 0.481 175.460 174.900 0.132 0.000 1.269 99 G CA 0.714 45.890 45.100 0.127 0.000 1.213 99 G HN 1.007 nan 8.290 nan 0.000 0.623 100 D N -3.009 117.483 120.400 0.153 0.000 2.363 100 D HA 0.026 4.664 4.640 -0.003 0.000 0.240 100 D C 1.081 177.554 176.300 0.288 0.000 1.236 100 D CA 0.116 54.242 54.000 0.209 0.000 0.927 100 D CB 0.227 41.141 40.800 0.191 0.000 1.150 100 D HN 0.526 nan 8.370 nan 0.000 0.458 101 H N -1.114 118.098 119.070 0.238 0.000 2.545 101 H HA -0.084 4.470 4.556 -0.003 0.000 0.282 101 H C 1.681 177.154 175.328 0.241 0.000 1.020 101 H CA 0.648 56.820 56.048 0.207 0.000 1.243 101 H CB 0.345 30.233 29.762 0.211 0.000 1.377 101 H HN 0.500 nan 8.280 nan 0.000 0.581 102 S N -0.208 115.726 115.700 0.390 0.000 2.500 102 S HA -0.119 4.349 4.470 -0.003 0.000 0.239 102 S C 1.739 176.469 174.600 0.217 0.000 0.989 102 S CA 0.521 58.893 58.200 0.286 0.000 0.951 102 S CB -0.106 63.268 63.200 0.290 0.000 0.759 102 S HN 0.311 nan 8.310 nan 0.000 0.523 103 M N 1.297 121.029 119.600 0.220 0.000 2.659 103 M HA 0.322 4.800 4.480 -0.003 0.000 0.243 103 M C 2.107 178.521 176.300 0.189 0.000 1.111 103 M CA 0.297 55.673 55.300 0.126 0.000 1.070 103 M CB -1.649 31.020 32.600 0.115 0.000 1.525 103 M HN 0.567 nan 8.290 nan 0.000 0.517 104 A N 0.335 123.313 122.820 0.264 0.000 2.014 104 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 104 A C 2.204 179.930 177.584 0.237 0.000 1.163 104 A CA 0.734 52.939 52.037 0.280 0.000 0.652 104 A CB -0.498 18.699 19.000 0.327 0.000 0.808 104 A HN 0.425 nan 8.150 nan 0.000 0.449 105 I N -0.260 120.441 120.570 0.219 0.000 2.099 105 I HA -0.267 3.901 4.170 -0.003 0.000 0.239 105 I C 2.709 178.980 176.117 0.257 0.000 1.066 105 I CA 1.561 62.982 61.300 0.201 0.000 1.324 105 I CB -0.699 37.397 38.000 0.161 0.000 1.037 105 I HN 0.403 nan 8.210 nan 0.000 0.401 106 G N -0.794 108.183 108.800 0.296 0.000 2.403 106 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.216 106 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.216 106 G C 1.756 176.784 174.900 0.213 0.000 1.154 106 G CA 0.868 46.163 45.100 0.324 0.000 0.784 106 G HN 0.375 nan 8.290 nan 0.000 0.538 107 S N 0.298 116.110 115.700 0.188 0.000 2.359 107 S HA -0.084 4.385 4.470 -0.003 0.000 0.224 107 S C 2.373 177.082 174.600 0.182 0.000 1.035 107 S CA 1.255 59.577 58.200 0.203 0.000 1.018 107 S CB -0.272 63.081 63.200 0.256 0.000 0.876 107 S HN 0.360 nan 8.310 nan 0.000 0.448 108 I N 0.718 121.317 120.570 0.048 0.000 2.500 108 I HA -0.063 4.105 4.170 -0.003 0.000 0.252 108 I C 2.516 178.665 176.117 0.053 0.000 1.142 108 I CA 0.671 61.886 61.300 -0.142 0.000 1.451 108 I CB -0.416 37.459 38.000 -0.208 0.000 1.093 108 I HN 0.270 nan 8.210 nan 0.000 0.430 109 S N 1.104 116.889 115.700 0.141 0.000 2.348 109 S HA -0.109 4.359 4.470 -0.003 0.000 0.221 109 S C 2.183 176.904 174.600 0.201 0.000 1.033 109 S CA 1.475 59.788 58.200 0.189 0.000 1.010 109 S CB -0.827 62.563 63.200 0.317 0.000 0.891 109 S HN 0.602 nan 8.310 nan 0.000 0.442 110 G N 0.989 109.915 108.800 0.210 0.000 2.545 110 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.217 110 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.217 110 G C 1.129 176.164 174.900 0.225 0.000 1.218 110 G CA 1.430 46.636 45.100 0.176 0.000 0.787 110 G HN 0.676 nan 8.290 nan 0.000 0.571 111 H N 0.814 119.963 119.070 0.132 0.000 2.325 111 H HA -0.182 4.372 4.556 -0.003 0.000 0.293 111 H C 2.828 178.257 175.328 0.168 0.000 1.106 111 H CA 1.265 57.419 56.048 0.176 0.000 1.247 111 H CB -0.019 29.867 29.762 0.208 0.000 1.359 111 H HN 0.361 nan 8.280 nan 0.000 0.488 112 A N 1.069 123.981 122.820 0.153 0.000 1.940 112 A HA -0.209 4.110 4.320 -0.003 0.000 0.219 112 A C 2.415 180.051 177.584 0.086 0.000 1.176 112 A CA 1.615 53.684 52.037 0.054 0.000 0.631 112 A CB -0.524 18.497 19.000 0.036 0.000 0.814 112 A HN 0.489 nan 8.150 nan 0.000 0.446 113 R N -0.904 119.662 120.500 0.111 0.000 2.105 113 R HA -0.103 4.235 4.340 -0.003 0.000 0.239 113 R C 1.843 178.168 176.300 0.043 0.000 1.135 113 R CA 1.625 57.772 56.100 0.080 0.000 0.967 113 R CB -0.384 29.969 30.300 0.090 0.000 0.861 113 R HN 0.434 nan 8.270 nan 0.000 0.442 114 V N -0.970 118.979 119.914 0.058 0.000 2.825 114 V HA -0.059 4.059 4.120 -0.003 0.000 0.246 114 V C 0.028 175.948 176.094 -0.290 0.000 1.068 114 V CA 1.038 63.286 62.300 -0.086 0.000 1.088 114 V CB -0.184 31.612 31.823 -0.045 0.000 0.733 114 V HN 0.291 nan 8.190 nan 0.000 0.468 115 H N 0.537 119.673 119.070 0.109 0.000 2.569 115 H HA 0.274 4.828 4.556 -0.003 0.000 0.247 115 H C -1.960 173.356 175.328 -0.020 0.000 1.346 115 H CA -1.452 54.629 56.048 0.054 0.000 1.502 115 H CB 1.159 30.975 29.762 0.090 0.000 1.512 115 H HN 0.104 nan 8.280 nan 0.000 0.502 116 P HA -0.115 nan 4.420 nan 0.000 0.234 116 P C 0.345 177.658 177.300 0.022 0.000 1.167 116 P CA 0.913 64.031 63.100 0.030 0.000 0.763 116 P CB 0.507 32.219 31.700 0.021 0.000 0.835 117 D N -0.235 120.190 120.400 0.042 0.000 2.463 117 D HA 0.063 4.701 4.640 -0.003 0.000 0.224 117 D C 0.639 176.946 176.300 0.012 0.000 1.174 117 D CA -0.482 53.533 54.000 0.025 0.000 0.829 117 D CB -0.609 40.211 40.800 0.034 0.000 0.993 117 D HN 0.084 nan 8.370 nan 0.000 0.497 118 L N 0.437 121.649 121.223 -0.019 0.000 2.436 118 L HA 0.469 4.807 4.340 -0.003 0.000 0.265 118 L C 0.241 177.104 176.870 -0.011 0.000 1.168 118 L CA -1.540 53.269 54.840 -0.052 0.000 0.815 118 L CB 0.487 42.411 42.059 -0.224 0.000 1.109 118 L HN 0.173 nan 8.230 nan 0.000 0.462 119 C N 0.241 119.561 119.300 0.032 0.000 2.529 119 C HA 0.920 5.378 4.460 -0.003 0.000 0.329 119 C C 0.038 175.102 174.990 0.123 0.000 1.194 119 C CA -0.951 58.109 59.018 0.070 0.000 1.779 119 C CB 0.938 28.730 27.740 0.087 0.000 2.322 119 C HN 0.753 nan 8.230 nan 0.000 0.500 120 V N 3.054 123.049 119.914 0.135 0.000 2.417 120 V HA 0.444 4.563 4.120 -0.003 0.000 0.291 120 V C -0.065 176.144 176.094 0.192 0.000 1.024 120 V CA -0.264 62.157 62.300 0.202 0.000 0.861 120 V CB 1.392 33.342 31.823 0.210 0.000 0.985 120 V HN 0.828 nan 8.190 nan 0.000 0.436 121 I N 4.690 125.387 120.570 0.212 0.000 2.328 121 I HA 0.270 4.438 4.170 -0.003 0.000 0.287 121 I C -0.654 175.583 176.117 0.201 0.000 1.012 121 I CA -0.209 61.194 61.300 0.171 0.000 1.195 121 I CB 1.015 39.094 38.000 0.132 0.000 1.350 121 I HN 0.661 nan 8.210 nan 0.000 0.464 122 W N 8.427 129.712 121.300 -0.026 0.000 2.309 122 W HA 0.397 5.056 4.660 -0.002 0.000 0.332 122 W C -1.204 175.334 176.519 0.030 0.000 0.962 122 W CA -0.519 56.835 57.345 0.015 0.000 1.497 122 W CB 1.285 30.684 29.460 -0.102 0.000 1.308 122 W HN 0.096 nan 8.180 nan 0.000 0.384 123 V N 6.900 126.751 119.914 -0.105 0.000 2.405 123 V HA 0.178 4.296 4.120 -0.003 0.000 0.264 123 V C 0.051 176.021 176.094 -0.208 0.000 1.048 123 V CA 0.538 62.655 62.300 -0.305 0.000 0.966 123 V CB 0.866 32.072 31.823 -1.027 0.000 1.015 123 V HN 0.423 nan 8.190 nan 0.000 0.477 124 D N 3.369 123.824 120.400 0.092 0.000 2.683 124 D HA 0.469 5.108 4.640 -0.003 0.000 0.246 124 D C 0.295 176.663 176.300 0.112 0.000 1.238 124 D CA 0.008 54.130 54.000 0.202 0.000 0.759 124 D CB 2.361 43.527 40.800 0.610 0.000 1.349 124 D HN 0.378 nan 8.370 nan 0.000 0.426 125 A N 1.017 123.826 122.820 -0.018 0.000 2.178 125 A HA 0.178 4.497 4.320 -0.003 0.000 0.211 125 A C 0.177 177.490 177.584 -0.451 0.000 1.157 125 A CA 0.879 52.753 52.037 -0.272 0.000 0.780 125 A CB -0.318 18.436 19.000 -0.409 0.000 0.828 125 A HN 0.531 nan 8.150 nan 0.000 0.476 126 H N -2.352 116.781 119.070 0.105 0.000 2.670 126 H HA 0.439 4.993 4.556 -0.003 0.000 0.361 126 H C 1.268 176.567 175.328 -0.049 0.000 1.169 126 H CA 0.086 56.147 56.048 0.021 0.000 1.198 126 H CB 1.190 30.977 29.762 0.042 0.000 1.700 126 H HN 0.105 nan 8.280 nan 0.000 0.542 127 T N -2.740 111.717 114.554 -0.162 0.000 3.014 127 T HA -0.032 4.316 4.350 -0.003 0.000 0.263 127 T C 0.124 174.669 174.700 -0.258 0.000 1.078 127 T CA 0.423 62.201 62.100 -0.536 0.000 1.135 127 T CB -0.186 68.268 68.868 -0.689 0.000 0.895 127 T HN 0.677 nan 8.240 nan 0.000 0.480 128 D N 0.333 120.673 120.400 -0.100 0.000 2.708 128 D HA -0.147 4.491 4.640 -0.003 0.000 0.236 128 D C 0.099 176.297 176.300 -0.170 0.000 1.146 128 D CA 0.399 54.341 54.000 -0.097 0.000 0.662 128 D CB -1.652 39.157 40.800 0.016 0.000 1.059 128 D HN 0.581 nan 8.370 nan 0.000 0.428 129 I N -0.806 119.662 120.570 -0.172 0.000 3.936 129 I HA 0.013 4.181 4.170 -0.003 0.000 0.330 129 I C 0.211 176.229 176.117 -0.166 0.000 1.509 129 I CA -0.279 60.918 61.300 -0.171 0.000 1.126 129 I CB 0.158 38.066 38.000 -0.154 0.000 1.115 129 I HN -0.122 nan 8.210 nan 0.000 0.424 130 N N 2.045 120.659 118.700 -0.144 0.000 2.492 130 N HA 0.087 4.825 4.740 -0.003 0.000 0.260 130 N C 0.200 175.568 175.510 -0.237 0.000 1.215 130 N CA 0.448 53.410 53.050 -0.146 0.000 0.923 130 N CB 1.026 39.455 38.487 -0.097 0.000 1.092 130 N HN 0.258 nan 8.380 nan 0.000 0.448 131 T N -1.217 113.161 114.554 -0.293 0.000 2.912 131 T HA 0.349 4.697 4.350 -0.003 0.000 0.280 131 T C -1.864 172.627 174.700 -0.347 0.000 0.989 131 T CA -1.749 60.028 62.100 -0.539 0.000 0.995 131 T CB 1.645 70.197 68.868 -0.527 0.000 1.077 131 T HN 0.128 nan 8.240 nan 0.000 0.531 132 P HA 0.030 nan 4.420 nan 0.000 0.221 132 P C 1.213 178.507 177.300 -0.010 0.000 1.145 132 P CA 0.863 63.922 63.100 -0.068 0.000 0.795 132 P CB -0.053 31.712 31.700 0.108 0.000 0.775 133 L N -1.954 119.242 121.223 -0.045 0.000 2.416 133 L HA 0.044 4.383 4.340 -0.003 0.000 0.216 133 L C 1.860 178.701 176.870 -0.047 0.000 1.098 133 L CA 1.500 56.327 54.840 -0.021 0.000 0.840 133 L CB -0.889 41.173 42.059 0.005 0.000 0.981 133 L HN 0.083 nan 8.230 nan 0.000 0.462 134 T N -4.160 110.350 114.554 -0.074 0.000 3.105 134 T HA 0.051 4.400 4.350 -0.003 0.000 0.253 134 T C 0.825 175.493 174.700 -0.053 0.000 1.047 134 T CA -0.129 61.931 62.100 -0.066 0.000 0.944 134 T CB -0.473 68.349 68.868 -0.076 0.000 1.016 134 T HN 0.205 nan 8.240 nan 0.000 0.544 135 T N -0.283 114.246 114.554 -0.043 0.000 2.869 135 T HA 0.432 4.781 4.350 -0.003 0.000 0.295 135 T C 1.058 175.752 174.700 -0.010 0.000 0.987 135 T CA -0.581 61.506 62.100 -0.022 0.000 1.109 135 T CB 1.594 70.461 68.868 -0.002 0.000 0.932 135 T HN 0.033 nan 8.240 nan 0.000 0.518 136 S N 1.846 117.543 115.700 -0.005 0.000 2.470 136 S HA 0.124 4.592 4.470 -0.003 0.000 0.225 136 S C 1.099 175.705 174.600 0.010 0.000 1.006 136 S CA 0.148 58.347 58.200 -0.001 0.000 0.934 136 S CB -0.112 63.087 63.200 -0.001 0.000 0.778 136 S HN 1.009 nan 8.310 nan 0.000 0.517 137 S N -0.160 115.553 115.700 0.023 0.000 2.566 137 S HA 0.666 5.135 4.470 -0.003 0.000 0.298 137 S C 0.631 175.261 174.600 0.050 0.000 1.083 137 S CA -0.510 57.712 58.200 0.037 0.000 0.978 137 S CB 1.668 64.898 63.200 0.050 0.000 1.073 137 S HN 0.136 nan 8.310 nan 0.000 0.491 138 G N 1.037 109.871 108.800 0.057 0.000 3.124 138 G HA2 0.071 4.029 3.960 -0.003 0.000 0.212 138 G HA3 0.071 4.029 3.960 -0.003 0.000 0.212 138 G C 0.031 174.993 174.900 0.105 0.000 1.181 138 G CA -0.518 44.629 45.100 0.079 0.000 0.803 138 G HN 0.693 nan 8.290 nan 0.000 0.529 139 N N 0.974 119.742 118.700 0.113 0.000 2.434 139 N HA 0.053 4.791 4.740 -0.003 0.000 0.268 139 N C 1.240 176.888 175.510 0.230 0.000 1.256 139 N CA 0.025 53.176 53.050 0.169 0.000 0.914 139 N CB 1.595 40.207 38.487 0.209 0.000 1.088 139 N HN 0.090 nan 8.380 nan 0.000 0.478 140 L N 1.761 123.112 121.223 0.213 0.000 2.376 140 L HA -0.120 4.218 4.340 -0.003 0.000 0.219 140 L C 1.949 178.963 176.870 0.240 0.000 1.133 140 L CA 0.714 55.669 54.840 0.191 0.000 0.816 140 L CB -0.385 41.772 42.059 0.163 0.000 0.933 140 L HN 0.722 nan 8.230 nan 0.000 0.449 141 H N -2.177 116.964 119.070 0.117 0.000 2.560 141 H HA -0.006 4.548 4.556 -0.003 0.000 0.283 141 H C 1.635 177.042 175.328 0.130 0.000 1.028 141 H CA 0.652 56.791 56.048 0.151 0.000 1.221 141 H CB -0.060 29.791 29.762 0.148 0.000 1.363 141 H HN 0.187 nan 8.280 nan 0.000 0.594 142 G N -0.129 108.632 108.800 -0.064 0.000 3.453 142 G HA2 0.081 4.039 3.960 -0.003 0.000 0.263 142 G HA3 0.081 4.039 3.960 -0.003 0.000 0.263 142 G C 0.585 175.453 174.900 -0.053 0.000 1.060 142 G CA -0.306 44.684 45.100 -0.183 0.000 0.793 142 G HN 0.491 nan 8.290 nan 0.000 0.532 143 Q N -0.525 119.291 119.800 0.026 0.000 2.127 143 Q HA 0.096 4.434 4.340 -0.003 0.000 0.222 143 Q C -1.449 174.629 176.000 0.130 0.000 0.794 143 Q CA -0.881 54.948 55.803 0.044 0.000 1.010 143 Q CB 1.050 29.856 28.738 0.114 0.000 1.170 143 Q HN 0.194 nan 8.270 nan 0.000 0.479 144 P HA -0.229 nan 4.420 nan 0.000 0.215 144 P C 1.388 178.752 177.300 0.107 0.000 1.163 144 P CA 1.382 64.572 63.100 0.150 0.000 0.894 144 P CB 0.106 31.938 31.700 0.221 0.000 0.791 145 V N -0.442 119.410 119.914 -0.104 0.000 2.626 145 V HA -0.198 3.920 4.120 -0.003 0.000 0.252 145 V C 2.397 178.434 176.094 -0.096 0.000 1.067 145 V CA 1.896 64.085 62.300 -0.186 0.000 1.081 145 V CB -1.822 29.747 31.823 -0.422 0.000 0.686 145 V HN 0.118 nan 8.190 nan 0.000 0.468 146 A N -0.633 122.120 122.820 -0.113 0.000 2.015 146 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 146 A C 1.916 179.342 177.584 -0.263 0.000 1.163 146 A CA 1.411 53.292 52.037 -0.260 0.000 0.646 146 A CB -0.556 18.150 19.000 -0.490 0.000 0.806 146 A HN 0.502 nan 8.150 nan 0.000 0.448 147 F N -0.701 119.173 119.950 -0.126 0.000 2.569 147 F HA 0.179 4.704 4.527 -0.003 0.000 0.295 147 F C 1.767 177.566 175.800 -0.001 0.000 1.115 147 F CA 0.654 58.645 58.000 -0.015 0.000 1.450 147 F CB 0.011 38.967 39.000 -0.075 0.000 1.107 147 F HN 0.079 nan 8.300 nan 0.000 0.563 148 L N -0.789 120.520 121.223 0.142 0.000 2.416 148 L HA 0.110 4.448 4.340 -0.003 0.000 0.216 148 L C 0.541 177.429 176.870 0.030 0.000 1.098 148 L CA 0.114 55.000 54.840 0.076 0.000 0.840 148 L CB -0.036 42.064 42.059 0.068 0.000 0.981 148 L HN -0.060 nan 8.230 nan 0.000 0.462 149 L N 0.974 122.203 121.223 0.010 0.000 2.360 149 L HA 0.063 4.401 4.340 -0.003 0.000 0.276 149 L C 1.237 178.112 176.870 0.009 0.000 1.121 149 L CA 0.082 54.919 54.840 -0.004 0.000 0.845 149 L CB 1.278 43.323 42.059 -0.024 0.000 1.143 149 L HN 0.121 nan 8.230 nan 0.000 0.452 150 K N 1.892 122.292 120.400 0.001 0.000 2.097 150 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 150 K C 1.337 177.934 176.600 -0.005 0.000 1.049 150 K CA 1.316 57.601 56.287 -0.004 0.000 0.933 150 K CB 0.159 32.656 32.500 -0.006 0.000 0.717 150 K HN 0.513 nan 8.250 nan 0.000 0.442 151 E N 0.375 120.573 120.200 -0.004 0.000 2.338 151 E HA -0.104 4.245 4.350 -0.003 0.000 0.197 151 E C 0.817 177.422 176.600 0.009 0.000 1.007 151 E CA 0.606 57.004 56.400 -0.004 0.000 0.849 151 E CB 0.121 29.816 29.700 -0.009 0.000 0.774 151 E HN 0.041 nan 8.360 nan 0.000 0.506 152 L N 0.102 121.341 121.223 0.027 0.000 2.667 152 L HA 0.163 4.502 4.340 -0.003 0.000 0.232 152 L C 0.317 177.263 176.870 0.126 0.000 1.138 152 L CA 0.067 54.958 54.840 0.084 0.000 0.921 152 L CB -0.185 41.916 42.059 0.070 0.000 1.180 152 L HN -0.161 nan 8.230 nan 0.000 0.487 153 K N 0.057 120.463 120.400 0.010 0.000 2.412 153 K HA 0.352 4.670 4.320 -0.003 0.000 0.284 153 K C 1.330 177.823 176.600 -0.179 0.000 1.046 153 K CA 0.984 57.206 56.287 -0.107 0.000 0.999 153 K CB 0.034 32.484 32.500 -0.083 0.000 0.941 153 K HN 0.250 nan 8.250 nan 0.000 0.474 154 G N 3.862 112.428 108.800 -0.390 0.000 2.184 154 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.264 154 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.264 154 G C 0.567 175.338 174.900 -0.215 0.000 0.975 154 G CA 0.311 45.214 45.100 -0.329 0.000 0.642 154 G HN 0.626 nan 8.290 nan 0.000 0.536 155 K N -0.283 120.057 120.400 -0.100 0.000 2.505 155 K HA 0.333 4.652 4.320 -0.003 0.000 0.192 155 K C 0.398 177.120 176.600 0.204 0.000 1.025 155 K CA 0.754 57.087 56.287 0.077 0.000 1.086 155 K CB -0.404 32.180 32.500 0.140 0.000 0.840 155 K HN 0.837 nan 8.250 nan 0.000 0.514 156 F N -0.998 118.898 119.950 -0.089 0.000 2.678 156 F HA 0.483 5.008 4.527 -0.003 0.000 0.308 156 F C -3.006 172.766 175.800 -0.046 0.000 1.118 156 F CA -3.031 54.923 58.000 -0.076 0.000 0.959 156 F CB 0.348 39.264 39.000 -0.139 0.000 1.305 156 F HN -0.256 nan 8.300 nan 0.000 0.443 157 P HA 0.109 nan 4.420 nan 0.000 0.269 157 P C -0.767 176.534 177.300 0.001 0.000 1.215 157 P CA -0.030 63.136 63.100 0.109 0.000 0.780 157 P CB 0.808 32.721 31.700 0.354 0.000 0.898 158 D N 0.537 120.876 120.400 -0.101 0.000 2.423 158 D HA 0.132 4.770 4.640 -0.003 0.000 0.238 158 D C 0.005 176.087 176.300 -0.365 0.000 1.142 158 D CA 0.229 54.121 54.000 -0.180 0.000 0.884 158 D CB 0.702 41.428 40.800 -0.122 0.000 1.199 158 D HN 0.027 nan 8.370 nan 0.000 0.438 159 V N 3.303 123.042 119.914 -0.292 0.000 2.459 159 V HA 0.243 4.361 4.120 -0.003 0.000 0.295 159 V C -2.187 173.841 176.094 -0.109 0.000 1.029 159 V CA -1.873 60.117 62.300 -0.516 0.000 0.874 159 V CB 1.703 33.433 31.823 -0.155 0.000 0.985 159 V HN 0.369 nan 8.190 nan 0.000 0.438 160 P HA 0.213 nan 4.420 nan 0.000 0.256 160 P C 0.897 178.274 177.300 0.128 0.000 1.189 160 P CA 1.390 64.503 63.100 0.022 0.000 0.808 160 P CB 0.169 31.901 31.700 0.053 0.000 0.793 161 G N 1.943 110.800 108.800 0.095 0.000 2.211 161 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.201 161 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.201 161 G C 0.402 175.219 174.900 -0.139 0.000 0.997 161 G CA -0.496 44.595 45.100 -0.015 0.000 0.652 161 G HN 0.418 nan 8.290 nan 0.000 0.500 162 F N 2.118 122.073 119.950 0.008 0.000 2.661 162 F HA 0.238 4.763 4.527 -0.003 0.000 0.306 162 F C 2.326 177.939 175.800 -0.313 0.000 1.094 162 F CA 0.801 58.677 58.000 -0.207 0.000 1.254 162 F CB 0.585 39.532 39.000 -0.088 0.000 1.040 162 F HN 0.218 nan 8.300 nan 0.000 0.562 163 S N 1.058 116.774 115.700 0.028 0.000 2.374 163 S HA -0.271 4.198 4.470 -0.003 0.000 0.227 163 S C 1.974 176.563 174.600 -0.019 0.000 1.037 163 S CA 1.537 59.746 58.200 0.016 0.000 1.024 163 S CB -1.255 61.987 63.200 0.072 0.000 0.861 163 S HN 0.698 nan 8.310 nan 0.000 0.456 164 W N 2.446 123.769 121.300 0.039 0.000 2.421 164 W HA 0.172 4.830 4.660 -0.003 0.000 0.270 164 W C -0.002 176.552 176.519 0.058 0.000 1.233 164 W CA -0.051 57.310 57.345 0.027 0.000 1.226 164 W CB -1.316 28.139 29.460 -0.009 0.000 1.121 164 W HN 0.025 nan 8.180 nan 0.000 0.579 165 V N 3.047 122.471 119.914 -0.816 0.000 2.655 165 V HA 0.106 4.224 4.120 -0.003 0.000 0.300 165 V C 0.365 176.343 176.094 -0.194 0.000 1.044 165 V CA 0.760 62.657 62.300 -0.673 0.000 1.095 165 V CB 0.905 32.339 31.823 -0.647 0.000 0.952 165 V HN -0.023 nan 8.190 nan 0.000 0.485 166 T N 6.708 121.212 114.554 -0.084 0.000 2.847 166 T HA 0.357 4.706 4.350 -0.003 0.000 0.291 166 T C -2.580 172.119 174.700 -0.003 0.000 0.998 166 T CA -1.055 61.034 62.100 -0.018 0.000 0.967 166 T CB 1.593 70.477 68.868 0.027 0.000 0.954 166 T HN 0.445 nan 8.240 nan 0.000 0.441 167 P HA 0.053 nan 4.420 nan 0.000 0.257 167 P C 0.831 178.138 177.300 0.012 0.000 1.189 167 P CA -0.133 62.973 63.100 0.011 0.000 0.780 167 P CB -0.056 31.645 31.700 0.002 0.000 0.772 168 C N 3.950 123.261 119.300 0.019 0.000 2.611 168 C HA 0.322 4.780 4.460 -0.003 0.000 0.282 168 C C 0.974 175.967 174.990 0.006 0.000 1.321 168 C CA -0.246 58.782 59.018 0.016 0.000 1.747 168 C CB -0.757 26.999 27.740 0.026 0.000 2.124 168 C HN 0.483 nan 8.230 nan 0.000 0.531 169 I N 1.756 122.328 120.570 0.004 0.000 2.646 169 I HA 0.678 4.846 4.170 -0.003 0.000 0.299 169 I C -0.329 175.786 176.117 -0.004 0.000 1.036 169 I CA -0.588 60.711 61.300 -0.002 0.000 1.074 169 I CB 1.529 39.527 38.000 -0.003 0.000 1.258 169 I HN 0.306 nan 8.210 nan 0.000 0.430 170 S N 3.492 119.190 115.700 -0.003 0.000 2.722 170 S HA 0.697 5.166 4.470 -0.003 0.000 0.292 170 S C 1.162 175.763 174.600 0.002 0.000 1.135 170 S CA -0.190 58.008 58.200 -0.003 0.000 1.003 170 S CB 1.545 64.742 63.200 -0.004 0.000 1.067 170 S HN 1.103 nan 8.310 nan 0.000 0.546 171 A N 0.289 123.112 122.820 0.005 0.000 2.194 171 A HA -0.081 4.237 4.320 -0.003 0.000 0.220 171 A C 1.853 179.474 177.584 0.062 0.000 1.162 171 A CA 1.577 53.626 52.037 0.020 0.000 0.674 171 A CB -0.723 18.285 19.000 0.014 0.000 0.789 171 A HN 0.655 nan 8.150 nan 0.000 0.470 172 K N -0.003 120.427 120.400 0.050 0.000 2.356 172 K HA 0.042 4.360 4.320 -0.003 0.000 0.195 172 K C 0.356 176.989 176.600 0.055 0.000 1.037 172 K CA 0.777 57.101 56.287 0.062 0.000 1.014 172 K CB 0.182 32.674 32.500 -0.013 0.000 0.815 172 K HN 0.439 nan 8.250 nan 0.000 0.507 173 D N -0.275 120.152 120.400 0.045 0.000 2.340 173 D HA 0.080 4.719 4.640 -0.003 0.000 0.217 173 D C 0.006 176.353 176.300 0.079 0.000 1.081 173 D CA 0.094 54.122 54.000 0.046 0.000 0.842 173 D CB 0.693 41.503 40.800 0.017 0.000 0.934 173 D HN 0.186 nan 8.370 nan 0.000 0.511 174 I N 0.508 121.130 120.570 0.087 0.000 2.608 174 I HA 0.322 4.490 4.170 -0.003 0.000 0.295 174 I C -1.500 174.645 176.117 0.047 0.000 1.049 174 I CA -0.807 60.504 61.300 0.018 0.000 1.063 174 I CB 2.342 40.254 38.000 -0.146 0.000 1.248 174 I HN -0.399 nan 8.210 nan 0.000 0.424 175 V N 6.970 126.894 119.914 0.017 0.000 2.623 175 V HA 0.395 4.514 4.120 -0.003 0.000 0.304 175 V C -1.280 174.862 176.094 0.080 0.000 1.054 175 V CA -0.514 61.836 62.300 0.084 0.000 0.882 175 V CB 1.768 33.700 31.823 0.182 0.000 1.002 175 V HN 0.518 nan 8.190 nan 0.000 0.424 176 Y N 4.699 125.124 120.300 0.208 0.000 2.361 176 Y HA 0.716 5.264 4.550 -0.003 0.000 0.332 176 Y C 0.242 176.295 175.900 0.256 0.000 1.101 176 Y CA -0.732 57.502 58.100 0.223 0.000 1.137 176 Y CB 1.649 40.198 38.460 0.149 0.000 1.207 176 Y HN 0.417 nan 8.280 nan 0.000 0.463 177 I N 1.734 122.522 120.570 0.363 0.000 2.512 177 I HA 0.466 4.634 4.170 -0.003 0.000 0.287 177 I C 0.420 176.617 176.117 0.133 0.000 1.069 177 I CA -0.515 60.916 61.300 0.219 0.000 1.056 177 I CB 1.988 40.021 38.000 0.056 0.000 1.229 177 I HN 0.820 nan 8.210 nan 0.000 0.429 178 G N 5.131 114.006 108.800 0.125 0.000 2.184 178 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.206 178 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.206 178 G C 0.159 175.076 174.900 0.029 0.000 0.995 178 G CA -0.721 44.415 45.100 0.060 0.000 0.651 178 G HN 0.470 nan 8.290 nan 0.000 0.511 179 L N 0.598 121.842 121.223 0.035 0.000 2.615 179 L HA 0.263 4.602 4.340 -0.003 0.000 0.284 179 L C 1.669 178.489 176.870 -0.083 0.000 1.237 179 L CA 1.523 56.318 54.840 -0.074 0.000 0.905 179 L CB 0.305 42.271 42.059 -0.154 0.000 1.149 179 L HN 0.622 nan 8.230 nan 0.000 0.499 180 R N 0.787 121.209 120.500 -0.131 0.000 2.320 180 R HA 0.107 4.445 4.340 -0.003 0.000 0.218 180 R C -0.717 175.514 176.300 -0.115 0.000 0.694 180 R CA -0.298 55.741 56.100 -0.102 0.000 0.936 180 R CB 0.223 30.481 30.300 -0.070 0.000 1.574 180 R HN 0.559 nan 8.270 nan 0.000 0.463 181 D N 1.342 121.655 120.400 -0.146 0.000 2.823 181 D HA 0.215 4.853 4.640 -0.003 0.000 0.255 181 D C -1.289 174.994 176.300 -0.029 0.000 1.257 181 D CA -0.218 53.738 54.000 -0.073 0.000 0.803 181 D CB 1.526 42.299 40.800 -0.044 0.000 1.384 181 D HN 0.070 nan 8.370 nan 0.000 0.541 182 V N 1.884 121.755 119.914 -0.072 0.000 2.472 182 V HA 0.448 4.567 4.120 -0.003 0.000 0.290 182 V C 0.499 176.564 176.094 -0.048 0.000 1.037 182 V CA -0.872 61.382 62.300 -0.076 0.000 0.908 182 V CB 1.755 33.500 31.823 -0.131 0.000 0.985 182 V HN 0.303 nan 8.190 nan 0.000 0.454 183 D N 4.792 125.172 120.400 -0.032 0.000 2.344 183 D HA 0.235 4.873 4.640 -0.003 0.000 0.244 183 D C -1.568 174.729 176.300 -0.006 0.000 1.134 183 D CA -1.496 52.491 54.000 -0.022 0.000 0.930 183 D CB 1.429 42.216 40.800 -0.021 0.000 1.175 183 D HN 0.227 nan 8.370 nan 0.000 0.437 184 P HA -0.132 nan 4.420 nan 0.000 0.213 184 P C 1.451 178.791 177.300 0.067 0.000 1.170 184 P CA 1.586 64.700 63.100 0.023 0.000 0.902 184 P CB 0.095 31.790 31.700 -0.008 0.000 0.789 185 G N -0.103 108.707 108.800 0.017 0.000 2.476 185 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 185 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 185 G C 1.452 176.388 174.900 0.060 0.000 1.164 185 G CA 1.001 46.112 45.100 0.018 0.000 0.768 185 G HN 0.307 nan 8.290 nan 0.000 0.560 186 E N -0.491 119.714 120.200 0.008 0.000 2.051 186 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 186 E C 2.184 178.763 176.600 -0.035 0.000 0.991 186 E CA 1.142 57.518 56.400 -0.040 0.000 0.799 186 E CB -0.268 29.377 29.700 -0.091 0.000 0.748 186 E HN 0.665 nan 8.360 nan 0.000 0.449 187 H N -0.518 118.498 119.070 -0.090 0.000 2.456 187 H HA -0.191 4.363 4.556 -0.003 0.000 0.296 187 H C 1.816 177.120 175.328 -0.041 0.000 1.079 187 H CA 1.602 57.581 56.048 -0.114 0.000 1.322 187 H CB -0.081 29.621 29.762 -0.100 0.000 1.388 187 H HN 0.248 nan 8.280 nan 0.000 0.538 188 Y N 0.183 120.443 120.300 -0.067 0.000 2.184 188 Y HA -0.116 4.432 4.550 -0.003 0.000 0.290 188 Y C 2.187 178.014 175.900 -0.122 0.000 1.129 188 Y CA 1.732 59.781 58.100 -0.084 0.000 1.144 188 Y CB -0.374 38.066 38.460 -0.033 0.000 0.995 188 Y HN 0.208 nan 8.280 nan 0.000 0.513 189 I N 0.905 121.472 120.570 -0.005 0.000 2.118 189 I HA -0.348 3.820 4.170 -0.003 0.000 0.241 189 I C 2.499 178.510 176.117 -0.177 0.000 1.070 189 I CA 2.257 63.505 61.300 -0.086 0.000 1.327 189 I CB -0.649 37.337 38.000 -0.024 0.000 1.034 189 I HN 0.433 nan 8.210 nan 0.000 0.405 190 I N -1.390 119.067 120.570 -0.189 0.000 2.493 190 I HA -0.190 3.978 4.170 -0.003 0.000 0.254 190 I C 2.294 178.307 176.117 -0.173 0.000 1.160 190 I CA 1.370 62.574 61.300 -0.160 0.000 1.445 190 I CB -0.414 37.459 38.000 -0.212 0.000 1.086 190 I HN 0.071 nan 8.210 nan 0.000 0.433 191 K N 1.243 121.456 120.400 -0.311 0.000 2.076 191 K HA 0.019 4.337 4.320 -0.003 0.000 0.204 191 K C 2.179 178.625 176.600 -0.257 0.000 1.051 191 K CA 1.675 57.794 56.287 -0.279 0.000 0.949 191 K CB -0.779 31.493 32.500 -0.380 0.000 0.726 191 K HN 0.346 nan 8.250 nan 0.000 0.443 192 T N 2.114 116.439 114.554 -0.381 0.000 2.708 192 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 192 T C 1.680 176.260 174.700 -0.200 0.000 1.037 192 T CA 0.995 62.874 62.100 -0.368 0.000 1.146 192 T CB -0.105 68.406 68.868 -0.595 0.000 0.865 192 T HN -0.048 nan 8.240 nan 0.000 0.435 193 L N 0.458 121.586 121.223 -0.158 0.000 2.552 193 L HA 0.288 4.626 4.340 -0.003 0.000 0.227 193 L C 1.937 178.778 176.870 -0.049 0.000 1.146 193 L CA 0.885 55.675 54.840 -0.083 0.000 0.858 193 L CB -1.030 40.994 42.059 -0.058 0.000 0.969 193 L HN 0.517 nan 8.230 nan 0.000 0.451 194 G N -0.312 108.452 108.800 -0.059 0.000 2.147 194 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.244 194 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.244 194 G C 0.500 175.402 174.900 0.002 0.000 1.005 194 G CA 0.107 45.188 45.100 -0.033 0.000 0.713 194 G HN 0.315 nan 8.290 nan 0.000 0.515 195 I N 0.168 120.756 120.570 0.030 0.000 2.683 195 I HA 0.135 4.303 4.170 -0.003 0.000 0.286 195 I C 0.935 177.087 176.117 0.057 0.000 1.175 195 I CA 0.005 61.355 61.300 0.084 0.000 1.429 195 I CB 0.662 38.749 38.000 0.145 0.000 1.371 195 I HN 0.067 nan 8.210 nan 0.000 0.569 196 K N 7.323 127.688 120.400 -0.060 0.000 2.276 196 K HA 0.318 4.636 4.320 -0.003 0.000 0.283 196 K C -1.118 175.408 176.600 -0.124 0.000 1.044 196 K CA -0.017 56.056 56.287 -0.357 0.000 0.944 196 K CB 0.495 32.471 32.500 -0.873 0.000 1.012 196 K HN 0.430 nan 8.250 nan 0.000 0.472 197 Y N 0.940 121.071 120.300 -0.282 0.000 2.609 197 Y HA 0.604 5.152 4.550 -0.003 0.000 0.336 197 Y C -1.658 174.028 175.900 -0.357 0.000 1.129 197 Y CA -1.640 56.401 58.100 -0.100 0.000 1.040 197 Y CB 0.933 39.400 38.460 0.011 0.000 1.310 197 Y HN 0.310 nan 8.280 nan 0.000 0.460 198 F N 2.314 122.388 119.950 0.207 0.000 2.532 198 F HA 0.537 5.063 4.527 -0.002 0.000 0.365 198 F C 0.307 176.212 175.800 0.175 0.000 1.112 198 F CA -0.723 57.344 58.000 0.113 0.000 1.082 198 F CB 1.556 40.569 39.000 0.021 0.000 1.319 198 F HN 0.712 nan 8.300 nan 0.000 0.457 199 S N 2.349 118.256 115.700 0.345 0.000 2.624 199 S HA 0.203 4.671 4.470 -0.003 0.000 0.263 199 S C 1.486 176.174 174.600 0.147 0.000 1.287 199 S CA -0.805 57.509 58.200 0.190 0.000 0.990 199 S CB 0.817 64.096 63.200 0.132 0.000 0.950 199 S HN 0.498 nan 8.310 nan 0.000 0.561 200 M N 1.407 121.056 119.600 0.082 0.000 2.195 200 M HA -0.103 4.375 4.480 -0.003 0.000 0.260 200 M C 2.486 178.826 176.300 0.068 0.000 1.066 200 M CA 2.205 57.544 55.300 0.066 0.000 1.089 200 M CB -2.440 30.182 32.600 0.037 0.000 1.377 200 M HN 1.043 nan 8.290 nan 0.000 0.411 201 T N -1.448 113.147 114.554 0.068 0.000 2.867 201 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 201 T C 1.616 176.359 174.700 0.073 0.000 1.057 201 T CA 1.558 63.693 62.100 0.058 0.000 1.136 201 T CB 0.058 68.954 68.868 0.046 0.000 0.874 201 T HN 0.283 nan 8.240 nan 0.000 0.466 202 E N 0.584 120.849 120.200 0.109 0.000 2.152 202 E HA 0.059 4.407 4.350 -0.003 0.000 0.192 202 E C 2.332 179.024 176.600 0.152 0.000 0.983 202 E CA 0.730 57.211 56.400 0.135 0.000 0.818 202 E CB -0.379 29.426 29.700 0.175 0.000 0.758 202 E HN 0.416 nan 8.360 nan 0.000 0.467 203 V N 1.583 121.578 119.914 0.134 0.000 2.358 203 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 203 V C 1.475 177.594 176.094 0.041 0.000 1.047 203 V CA 1.914 64.258 62.300 0.073 0.000 1.035 203 V CB -0.468 31.386 31.823 0.052 0.000 0.658 203 V HN 0.229 nan 8.190 nan 0.000 0.452 204 D N 0.161 120.587 120.400 0.044 0.000 2.097 204 D HA -0.199 4.439 4.640 -0.003 0.000 0.195 204 D C 2.125 178.439 176.300 0.024 0.000 0.989 204 D CA 1.647 55.663 54.000 0.028 0.000 0.827 204 D CB -0.233 40.584 40.800 0.029 0.000 0.966 204 D HN 0.450 nan 8.370 nan 0.000 0.456 205 K N 0.521 120.942 120.400 0.035 0.000 2.026 205 K HA -0.094 4.225 4.320 -0.003 0.000 0.208 205 K C 2.215 178.832 176.600 0.028 0.000 1.048 205 K CA 0.914 57.219 56.287 0.030 0.000 0.929 205 K CB -0.070 32.451 32.500 0.034 0.000 0.713 205 K HN 0.107 nan 8.250 nan 0.000 0.439 206 L N -0.482 120.766 121.223 0.042 0.000 2.202 206 L HA 0.194 4.532 4.340 -0.003 0.000 0.205 206 L C 0.757 177.626 176.870 -0.002 0.000 1.083 206 L CA 0.331 55.191 54.840 0.033 0.000 0.790 206 L CB -0.088 42.013 42.059 0.071 0.000 0.942 206 L HN 0.522 nan 8.230 nan 0.000 0.452 207 G N 0.185 108.974 108.800 -0.018 0.000 2.911 207 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.686 207 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.686 207 G C 0.006 174.849 174.900 -0.095 0.000 1.136 207 G CA -0.335 44.729 45.100 -0.059 0.000 0.764 207 G HN -0.019 nan 8.290 nan 0.000 0.626 208 I N 2.396 122.884 120.570 -0.137 0.000 2.399 208 I HA -0.029 4.139 4.170 -0.003 0.000 0.254 208 I C 2.488 178.530 176.117 -0.126 0.000 1.146 208 I CA 3.203 64.413 61.300 -0.149 0.000 1.412 208 I CB -0.558 37.336 38.000 -0.177 0.000 1.076 208 I HN 0.921 nan 8.210 nan 0.000 0.432 209 G N -0.199 108.488 108.800 -0.189 0.000 2.433 209 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.216 209 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.216 209 G C 1.732 176.643 174.900 0.019 0.000 1.186 209 G CA 0.970 46.055 45.100 -0.026 0.000 0.779 209 G HN 0.324 nan 8.290 nan 0.000 0.543 210 K N 0.409 120.790 120.400 -0.031 0.000 2.097 210 K HA -0.002 4.316 4.320 -0.003 0.000 0.206 210 K C 2.529 179.071 176.600 -0.097 0.000 1.049 210 K CA 1.150 57.423 56.287 -0.023 0.000 0.933 210 K CB -0.730 31.770 32.500 0.001 0.000 0.717 210 K HN 0.183 nan 8.250 nan 0.000 0.442 211 V N 0.835 120.628 119.914 -0.202 0.000 2.233 211 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 211 V C 2.395 178.115 176.094 -0.624 0.000 1.050 211 V CA 2.032 63.986 62.300 -0.576 0.000 1.010 211 V CB -0.501 30.947 31.823 -0.625 0.000 0.637 211 V HN 0.335 nan 8.190 nan 0.000 0.444 212 M N -0.512 118.847 119.600 -0.400 0.000 2.108 212 M HA -0.206 4.272 4.480 -0.003 0.000 0.261 212 M C 2.143 178.155 176.300 -0.481 0.000 1.066 212 M CA 1.664 56.665 55.300 -0.499 0.000 1.107 212 M CB -1.358 31.074 32.600 -0.279 0.000 1.356 212 M HN 0.505 nan 8.290 nan 0.000 0.406 213 E N 0.261 120.358 120.200 -0.171 0.000 2.058 213 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 213 E C 1.915 178.521 176.600 0.010 0.000 0.997 213 E CA 1.511 57.908 56.400 -0.005 0.000 0.801 213 E CB 0.107 29.832 29.700 0.041 0.000 0.746 213 E HN 0.556 nan 8.360 nan 0.000 0.450 214 E N -0.542 119.642 120.200 -0.027 0.000 2.031 214 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 214 E C 2.279 178.960 176.600 0.135 0.000 0.994 214 E CA 1.783 58.244 56.400 0.101 0.000 0.800 214 E CB -0.247 29.594 29.700 0.234 0.000 0.752 214 E HN 0.432 nan 8.360 nan 0.000 0.447 215 T N -0.460 114.068 114.554 -0.043 0.000 2.760 215 T HA -0.209 4.139 4.350 -0.003 0.000 0.269 215 T C 1.658 176.459 174.700 0.169 0.000 1.047 215 T CA 1.211 63.335 62.100 0.039 0.000 1.139 215 T CB -0.374 68.365 68.868 -0.215 0.000 0.855 215 T HN -0.018 nan 8.240 nan 0.000 0.471 216 F N 2.628 122.634 119.950 0.094 0.000 2.128 216 F HA 0.118 4.642 4.527 -0.004 0.000 0.295 216 F C 3.121 178.972 175.800 0.085 0.000 1.100 216 F CA 0.578 58.621 58.000 0.071 0.000 1.260 216 F CB -1.208 37.806 39.000 0.024 0.000 1.009 216 F HN 0.389 nan 8.300 nan 0.000 0.476 217 S N -1.017 114.859 115.700 0.293 0.000 2.447 217 S HA -0.255 4.213 4.470 -0.003 0.000 0.233 217 S C 1.922 176.635 174.600 0.189 0.000 1.006 217 S CA 0.911 59.227 58.200 0.193 0.000 0.957 217 S CB -1.314 61.981 63.200 0.158 0.000 0.773 217 S HN 0.491 nan 8.310 nan 0.000 0.507 218 Y N 1.560 121.931 120.300 0.118 0.000 2.365 218 Y HA 0.337 4.885 4.550 -0.003 0.000 0.293 218 Y C 1.725 177.677 175.900 0.087 0.000 1.119 218 Y CA 0.887 59.042 58.100 0.092 0.000 1.203 218 Y CB -0.014 38.508 38.460 0.103 0.000 1.026 218 Y HN 0.209 nan 8.280 nan 0.000 0.549 219 L N -0.678 120.638 121.223 0.155 0.000 2.556 219 L HA 0.117 4.455 4.340 -0.003 0.000 0.226 219 L C 0.952 177.844 176.870 0.036 0.000 1.089 219 L CA 0.282 55.160 54.840 0.063 0.000 0.864 219 L CB 0.260 42.448 42.059 0.216 0.000 1.067 219 L HN 0.186 nan 8.230 nan 0.000 0.477 220 L N -1.996 119.269 121.223 0.070 0.000 3.086 220 L HA 0.333 4.672 4.340 -0.003 0.000 0.274 220 L C 2.197 179.074 176.870 0.012 0.000 1.184 220 L CA 0.151 55.007 54.840 0.026 0.000 1.002 220 L CB -0.080 41.986 42.059 0.012 0.000 1.383 220 L HN 0.078 nan 8.230 nan 0.000 0.582 221 G N 1.264 110.077 108.800 0.022 0.000 2.529 221 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.219 221 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.219 221 G C 1.684 176.579 174.900 -0.007 0.000 1.177 221 G CA 1.004 46.113 45.100 0.016 0.000 0.773 221 G HN 0.252 nan 8.290 nan 0.000 0.573 222 R N -0.207 120.277 120.500 -0.026 0.000 2.040 222 R HA 0.143 4.481 4.340 -0.003 0.000 0.219 222 R C 0.320 176.607 176.300 -0.023 0.000 1.216 222 R CA 0.715 56.798 56.100 -0.027 0.000 0.952 222 R CB -0.104 30.172 30.300 -0.040 0.000 0.833 222 R HN 0.117 nan 8.270 nan 0.000 0.456 223 K N 2.153 122.537 120.400 -0.026 0.000 2.213 223 K HA 0.226 4.545 4.320 -0.003 0.000 0.270 223 K C -0.704 175.884 176.600 -0.020 0.000 1.002 223 K CA -0.694 55.581 56.287 -0.020 0.000 0.868 223 K CB 1.783 34.274 32.500 -0.016 0.000 1.093 223 K HN -0.180 nan 8.250 nan 0.000 0.454 224 K N 3.432 123.819 120.400 -0.022 0.000 2.379 224 K HA 0.087 4.405 4.320 -0.003 0.000 0.284 224 K C 0.336 176.925 176.600 -0.019 0.000 1.044 224 K CA 0.129 56.397 56.287 -0.032 0.000 0.974 224 K CB 0.483 32.958 32.500 -0.041 0.000 0.962 224 K HN 0.606 nan 8.250 nan 0.000 0.474 225 R N 2.316 122.805 120.500 -0.017 0.000 2.799 225 R HA 0.558 4.896 4.340 -0.003 0.000 0.270 225 R C -2.906 173.389 176.300 -0.009 0.000 1.010 225 R CA -2.362 53.737 56.100 -0.002 0.000 0.916 225 R CB 0.154 30.458 30.300 0.008 0.000 1.228 225 R HN 0.234 nan 8.270 nan 0.000 0.469 226 P HA 0.120 nan 4.420 nan 0.000 0.266 226 P C -0.553 176.765 177.300 0.030 0.000 1.195 226 P CA 0.217 63.299 63.100 -0.030 0.000 0.768 226 P CB 0.410 32.035 31.700 -0.126 0.000 0.838 227 I N 2.683 123.294 120.570 0.069 0.000 2.354 227 I HA 0.230 4.398 4.170 -0.003 0.000 0.292 227 I C 0.272 176.507 176.117 0.197 0.000 0.989 227 I CA -0.601 60.769 61.300 0.117 0.000 1.188 227 I CB 1.081 39.134 38.000 0.087 0.000 1.342 227 I HN 0.409 nan 8.210 nan 0.000 0.457 228 H N 6.622 125.785 119.070 0.155 0.000 2.623 228 H HA 0.401 4.956 4.556 -0.002 0.000 0.299 228 H C -1.113 174.306 175.328 0.151 0.000 1.052 228 H CA -0.702 55.473 56.048 0.212 0.000 1.231 228 H CB 1.073 30.979 29.762 0.240 0.000 1.389 228 H HN 0.399 nan 8.280 nan 0.000 0.469 229 L N 4.743 125.891 121.223 -0.124 0.000 2.261 229 L HA 0.344 4.682 4.340 -0.003 0.000 0.289 229 L C -0.481 176.349 176.870 -0.067 0.000 1.059 229 L CA 0.136 54.963 54.840 -0.021 0.000 0.816 229 L CB 1.003 43.060 42.059 -0.003 0.000 1.191 229 L HN 0.544 nan 8.230 nan 0.000 0.431 230 S N 5.536 121.248 115.700 0.020 0.000 2.474 230 S HA 0.418 4.886 4.470 -0.003 0.000 0.320 230 S C -0.834 173.632 174.600 -0.223 0.000 1.067 230 S CA -0.428 57.713 58.200 -0.099 0.000 1.127 230 S CB -0.248 62.789 63.200 -0.272 0.000 0.971 230 S HN 0.437 nan 8.310 nan 0.000 0.472 231 F N 4.738 124.537 119.950 -0.252 0.000 2.334 231 F HA 0.343 4.868 4.527 -0.002 0.000 0.367 231 F C 0.183 175.814 175.800 -0.281 0.000 1.115 231 F CA -1.330 56.541 58.000 -0.216 0.000 1.116 231 F CB 0.686 39.602 39.000 -0.141 0.000 1.230 231 F HN 0.427 nan 8.300 nan 0.000 0.484 232 D N 4.931 125.243 120.400 -0.146 0.000 2.316 232 D HA 0.029 4.667 4.640 -0.003 0.000 0.245 232 D C 1.115 177.532 176.300 0.196 0.000 1.171 232 D CA 0.191 54.139 54.000 -0.087 0.000 0.856 232 D CB 1.716 42.529 40.800 0.022 0.000 1.090 232 D HN 0.445 nan 8.370 nan 0.000 0.476 233 V N 3.774 123.823 119.914 0.226 0.000 2.688 233 V HA -0.264 3.854 4.120 -0.003 0.000 0.256 233 V C 1.383 177.618 176.094 0.234 0.000 1.084 233 V CA 2.232 64.690 62.300 0.264 0.000 1.103 233 V CB -0.415 31.492 31.823 0.140 0.000 0.688 233 V HN 0.645 nan 8.190 nan 0.000 0.480 234 D N -0.827 119.694 120.400 0.202 0.000 2.324 234 D HA 0.062 4.701 4.640 -0.003 0.000 0.235 234 D C 1.736 178.129 176.300 0.156 0.000 1.095 234 D CA 0.855 54.975 54.000 0.199 0.000 0.871 234 D CB -0.255 40.700 40.800 0.259 0.000 0.906 234 D HN 0.342 nan 8.370 nan 0.000 0.522 235 G N -0.107 108.778 108.800 0.141 0.000 2.623 235 G HA2 0.126 4.084 3.960 -0.003 0.000 0.214 235 G HA3 0.126 4.084 3.960 -0.003 0.000 0.214 235 G C 0.655 175.619 174.900 0.107 0.000 1.138 235 G CA -0.138 44.998 45.100 0.060 0.000 0.794 235 G HN 0.259 nan 8.290 nan 0.000 0.535 236 L N 0.256 121.598 121.223 0.197 0.000 2.416 236 L HA 0.316 4.655 4.340 -0.003 0.000 0.262 236 L C 0.087 177.114 176.870 0.262 0.000 1.093 236 L CA -0.965 54.022 54.840 0.245 0.000 0.801 236 L CB 1.032 43.268 42.059 0.295 0.000 1.191 236 L HN 0.020 nan 8.230 nan 0.000 0.459 237 D N 1.224 121.840 120.400 0.359 0.000 2.414 237 D HA 0.046 4.684 4.640 -0.003 0.000 0.242 237 D C -1.791 174.600 176.300 0.152 0.000 1.129 237 D CA -1.294 52.846 54.000 0.233 0.000 0.885 237 D CB 1.959 42.892 40.800 0.221 0.000 1.198 237 D HN 0.217 nan 8.370 nan 0.000 0.437 238 P HA -0.147 nan 4.420 nan 0.000 0.219 238 P C 1.358 178.627 177.300 -0.052 0.000 1.144 238 P CA 0.546 63.664 63.100 0.030 0.000 0.806 238 P CB 0.302 32.013 31.700 0.018 0.000 0.771 239 V N -2.327 117.464 119.914 -0.205 0.000 2.913 239 V HA -0.166 3.952 4.120 -0.003 0.000 0.260 239 V C 1.521 177.322 176.094 -0.488 0.000 1.098 239 V CA 1.639 63.697 62.300 -0.402 0.000 1.121 239 V CB -1.050 30.400 31.823 -0.622 0.000 0.714 239 V HN 0.058 nan 8.190 nan 0.000 0.487 240 F N -0.166 119.827 119.950 0.070 0.000 2.553 240 F HA 0.143 4.667 4.527 -0.004 0.000 0.282 240 F C 1.545 177.402 175.800 0.094 0.000 1.089 240 F CA 0.822 58.879 58.000 0.095 0.000 1.411 240 F CB -0.127 38.969 39.000 0.160 0.000 1.125 240 F HN 0.152 nan 8.300 nan 0.000 0.610 241 T N -1.801 112.904 114.554 0.252 0.000 3.585 241 T HA 0.260 4.608 4.350 -0.003 0.000 0.252 241 T C -2.012 172.761 174.700 0.120 0.000 1.382 241 T CA -1.508 60.699 62.100 0.178 0.000 1.584 241 T CB 0.663 69.649 68.868 0.196 0.000 0.892 241 T HN -0.112 nan 8.240 nan 0.000 0.671 242 P HA 0.038 nan 4.420 nan 0.000 0.222 242 P C 0.815 178.149 177.300 0.057 0.000 1.147 242 P CA 0.482 63.614 63.100 0.053 0.000 0.790 242 P CB -0.083 31.631 31.700 0.023 0.000 0.780 243 A N 0.746 123.602 122.820 0.060 0.000 3.077 243 A HA 0.381 4.699 4.320 -0.003 0.000 0.255 243 A C 0.227 177.850 177.584 0.065 0.000 1.728 243 A CA 0.095 52.164 52.037 0.054 0.000 1.383 243 A CB -1.252 17.776 19.000 0.046 0.000 1.097 243 A HN 0.257 nan 8.150 nan 0.000 0.634 244 T N -2.927 111.672 114.554 0.074 0.000 2.896 244 T HA 0.555 4.904 4.350 -0.003 0.000 0.297 244 T C 1.215 175.967 174.700 0.086 0.000 1.108 244 T CA -0.060 62.094 62.100 0.090 0.000 1.004 244 T CB 1.569 70.511 68.868 0.123 0.000 1.159 244 T HN 0.321 nan 8.240 nan 0.000 0.499 245 G N 0.736 109.589 108.800 0.089 0.000 2.408 245 G HA2 0.093 4.051 3.960 -0.003 0.000 0.217 245 G HA3 0.093 4.051 3.960 -0.003 0.000 0.217 245 G C 0.826 175.785 174.900 0.100 0.000 1.150 245 G CA 1.042 46.187 45.100 0.075 0.000 0.776 245 G HN 1.101 nan 8.290 nan 0.000 0.542 246 T N -0.117 114.523 114.554 0.143 0.000 3.390 246 T HA 0.555 4.903 4.350 -0.003 0.000 0.351 246 T C -2.850 171.987 174.700 0.229 0.000 1.759 246 T CA -1.856 60.346 62.100 0.169 0.000 1.561 246 T CB 2.209 71.150 68.868 0.121 0.000 1.011 246 T HN 0.038 nan 8.240 nan 0.000 0.689 247 P HA 0.480 nan 4.420 nan 0.000 0.279 247 P C -0.799 176.569 177.300 0.113 0.000 1.239 247 P CA -0.459 62.721 63.100 0.132 0.000 0.789 247 P CB 1.714 33.468 31.700 0.091 0.000 0.933 248 V N 3.725 123.689 119.914 0.083 0.000 2.577 248 V HA 0.166 4.284 4.120 -0.003 0.000 0.303 248 V C 0.758 176.869 176.094 0.029 0.000 1.042 248 V CA -0.935 61.391 62.300 0.044 0.000 0.872 248 V CB 1.949 33.768 31.823 -0.005 0.000 0.998 248 V HN 0.531 nan 8.190 nan 0.000 0.423 249 V N 2.005 121.932 119.914 0.022 0.000 3.287 249 V HA 0.709 4.828 4.120 -0.003 0.000 0.306 249 V C 1.200 177.306 176.094 0.020 0.000 1.103 249 V CA 0.573 62.885 62.300 0.019 0.000 1.159 249 V CB 0.419 32.248 31.823 0.010 0.000 1.036 249 V HN 2.015 nan 8.190 nan 0.000 0.487 250 G N 1.288 110.105 108.800 0.029 0.000 2.272 250 G HA2 0.031 3.990 3.960 -0.003 0.000 0.280 250 G HA3 0.031 3.990 3.960 -0.003 0.000 0.280 250 G C 0.372 175.302 174.900 0.051 0.000 1.067 250 G CA 0.298 45.420 45.100 0.038 0.000 0.902 250 G HN 1.821 nan 8.290 nan 0.000 0.500 251 G N -1.321 107.527 108.800 0.080 0.000 2.642 251 G HA2 0.723 4.681 3.960 -0.003 0.000 0.291 251 G HA3 0.723 4.681 3.960 -0.003 0.000 0.291 251 G C 0.466 175.442 174.900 0.128 0.000 1.345 251 G CA -1.192 43.962 45.100 0.091 0.000 1.043 251 G HN 0.675 nan 8.290 nan 0.000 0.528 252 L N 0.799 122.091 121.223 0.114 0.000 2.483 252 L HA 0.229 4.567 4.340 -0.003 0.000 0.276 252 L C 1.244 178.197 176.870 0.138 0.000 1.213 252 L CA -0.362 54.537 54.840 0.097 0.000 0.843 252 L CB 0.796 42.894 42.059 0.065 0.000 1.107 252 L HN 0.614 nan 8.230 nan 0.000 0.487 253 S N 1.030 116.760 115.700 0.051 0.000 2.652 253 S HA 0.101 4.570 4.470 -0.003 0.000 0.270 253 S C 0.785 175.099 174.600 -0.476 0.000 1.243 253 S CA -0.579 57.543 58.200 -0.129 0.000 0.999 253 S CB 0.668 63.860 63.200 -0.013 0.000 0.973 253 S HN 0.578 nan 8.310 nan 0.000 0.544 254 Y N 1.708 121.201 120.300 -1.344 0.000 2.114 254 Y HA -0.209 4.339 4.550 -0.004 0.000 0.282 254 Y C 2.555 178.239 175.900 -0.360 0.000 1.165 254 Y CA 2.059 59.653 58.100 -0.844 0.000 1.148 254 Y CB -0.297 37.636 38.460 -0.878 0.000 0.972 254 Y HN 0.709 nan 8.280 nan 0.000 0.504 255 R N 0.186 120.582 120.500 -0.173 0.000 2.080 255 R HA -0.199 4.139 4.340 -0.003 0.000 0.236 255 R C 2.236 178.478 176.300 -0.098 0.000 1.137 255 R CA 2.175 58.223 56.100 -0.086 0.000 0.943 255 R CB -0.376 29.910 30.300 -0.023 0.000 0.846 255 R HN 0.497 nan 8.270 nan 0.000 0.431 256 E N -0.720 119.425 120.200 -0.093 0.000 2.153 256 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 256 E C 2.018 178.624 176.600 0.009 0.000 0.988 256 E CA 0.989 57.368 56.400 -0.036 0.000 0.811 256 E CB -0.136 29.543 29.700 -0.035 0.000 0.746 256 E HN 0.518 nan 8.360 nan 0.000 0.466 257 G N 1.406 110.173 108.800 -0.055 0.000 2.404 257 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.215 257 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.215 257 G C 1.574 176.444 174.900 -0.050 0.000 1.174 257 G CA 0.355 45.467 45.100 0.021 0.000 0.780 257 G HN 0.089 nan 8.290 nan 0.000 0.537 258 L N -1.037 120.064 121.223 -0.204 0.000 2.141 258 L HA -0.025 4.314 4.340 -0.003 0.000 0.209 258 L C 2.560 179.411 176.870 -0.032 0.000 1.094 258 L CA 0.826 55.554 54.840 -0.187 0.000 0.763 258 L CB -0.398 41.501 42.059 -0.266 0.000 0.908 258 L HN 0.264 nan 8.230 nan 0.000 0.437 259 Y N 0.853 121.092 120.300 -0.100 0.000 2.163 259 Y HA -0.229 4.318 4.550 -0.005 0.000 0.288 259 Y C 2.394 178.275 175.900 -0.032 0.000 1.136 259 Y CA 1.374 59.441 58.100 -0.055 0.000 1.147 259 Y CB -0.079 38.348 38.460 -0.055 0.000 0.987 259 Y HN -0.017 nan 8.280 nan 0.000 0.509 260 I N -0.307 120.319 120.570 0.093 0.000 2.091 260 I HA -0.411 3.758 4.170 -0.003 0.000 0.239 260 I C 2.529 178.641 176.117 -0.008 0.000 1.061 260 I CA 2.253 63.564 61.300 0.018 0.000 1.317 260 I CB -1.000 37.045 38.000 0.075 0.000 1.031 260 I HN 0.361 nan 8.210 nan 0.000 0.401 261 T N -1.535 113.023 114.554 0.006 0.000 2.720 261 T HA -0.228 4.121 4.350 -0.003 0.000 0.268 261 T C 1.633 176.297 174.700 -0.060 0.000 1.037 261 T CA 1.554 63.627 62.100 -0.046 0.000 1.144 261 T CB -0.607 68.180 68.868 -0.134 0.000 0.864 261 T HN 0.418 nan 8.240 nan 0.000 0.444 262 E N 0.689 120.834 120.200 -0.091 0.000 2.110 262 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 262 E C 2.553 179.119 176.600 -0.057 0.000 0.988 262 E CA 1.116 57.469 56.400 -0.078 0.000 0.804 262 E CB -0.043 29.587 29.700 -0.117 0.000 0.745 262 E HN 0.518 nan 8.360 nan 0.000 0.458 263 E N 0.518 120.627 120.200 -0.152 0.000 2.107 263 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 263 E C 2.133 178.819 176.600 0.143 0.000 0.982 263 E CA 0.585 56.960 56.400 -0.041 0.000 0.809 263 E CB -0.072 29.577 29.700 -0.084 0.000 0.756 263 E HN 0.350 nan 8.360 nan 0.000 0.459 264 I N 0.488 121.160 120.570 0.170 0.000 2.315 264 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 264 I C 2.439 178.554 176.117 -0.002 0.000 1.117 264 I CA 0.939 62.331 61.300 0.154 0.000 1.404 264 I CB -0.295 37.778 38.000 0.121 0.000 1.071 264 I HN 0.083 nan 8.210 nan 0.000 0.419 265 Y N 2.269 122.506 120.300 -0.104 0.000 2.114 265 Y HA -0.258 4.291 4.550 -0.002 0.000 0.284 265 Y C 2.394 178.248 175.900 -0.077 0.000 1.143 265 Y CA 1.594 59.624 58.100 -0.116 0.000 1.135 265 Y CB -0.369 38.020 38.460 -0.118 0.000 0.980 265 Y HN -0.075 nan 8.280 nan 0.000 0.499 266 K N -0.412 119.872 120.400 -0.193 0.000 2.286 266 K HA -0.186 4.132 4.320 -0.003 0.000 0.203 266 K C 1.961 178.375 176.600 -0.310 0.000 1.045 266 K CA 1.810 57.935 56.287 -0.270 0.000 0.935 266 K CB -0.428 32.022 32.500 -0.083 0.000 0.737 266 K HN 0.628 nan 8.250 nan 0.000 0.460 267 T N -2.963 111.398 114.554 -0.321 0.000 3.035 267 T HA 0.030 4.378 4.350 -0.003 0.000 0.268 267 T C 1.605 176.136 174.700 -0.281 0.000 1.109 267 T CA 0.804 62.687 62.100 -0.362 0.000 1.119 267 T CB -0.141 68.420 68.868 -0.512 0.000 0.900 267 T HN 0.364 nan 8.240 nan 0.000 0.503 268 G N 1.340 109.960 108.800 -0.300 0.000 2.196 268 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.268 268 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.268 268 G C 0.676 175.500 174.900 -0.128 0.000 0.975 268 G CA 0.648 45.611 45.100 -0.228 0.000 0.648 268 G HN 0.602 nan 8.290 nan 0.000 0.538 269 L N -0.300 120.841 121.223 -0.137 0.000 2.607 269 L HA 0.384 4.722 4.340 -0.003 0.000 0.228 269 L C 1.314 178.159 176.870 -0.042 0.000 1.123 269 L CA -0.583 54.206 54.840 -0.085 0.000 0.890 269 L CB 0.093 42.089 42.059 -0.105 0.000 1.103 269 L HN 0.269 nan 8.230 nan 0.000 0.468 270 L N -0.094 121.105 121.223 -0.041 0.000 2.584 270 L HA -0.082 4.256 4.340 -0.003 0.000 0.272 270 L C 1.123 178.006 176.870 0.021 0.000 1.195 270 L CA 0.880 55.706 54.840 -0.022 0.000 0.920 270 L CB 0.944 42.950 42.059 -0.088 0.000 1.173 270 L HN -0.028 nan 8.230 nan 0.000 0.489 271 S N 2.573 118.291 115.700 0.030 0.000 2.575 271 S HA 0.485 4.953 4.470 -0.003 0.000 0.230 271 S C 0.409 174.931 174.600 -0.130 0.000 1.062 271 S CA 0.292 58.488 58.200 -0.007 0.000 0.913 271 S CB 0.118 63.339 63.200 0.035 0.000 0.837 271 S HN 0.898 nan 8.310 nan 0.000 0.487 272 G N 0.923 109.671 108.800 -0.087 0.000 2.706 272 G HA2 0.642 4.601 3.960 -0.003 0.000 0.297 272 G HA3 0.642 4.601 3.960 -0.003 0.000 0.297 272 G C -2.097 172.582 174.900 -0.368 0.000 1.403 272 G CA -0.447 44.514 45.100 -0.232 0.000 0.954 272 G HN 0.313 nan 8.290 nan 0.000 0.500 273 L N 0.834 121.889 121.223 -0.280 0.000 2.434 273 L HA 0.616 4.954 4.340 -0.003 0.000 0.260 273 L C -1.623 175.181 176.870 -0.110 0.000 0.983 273 L CA -0.925 53.787 54.840 -0.213 0.000 0.820 273 L CB 2.707 44.731 42.059 -0.059 0.000 1.361 273 L HN 0.460 nan 8.230 nan 0.000 0.410 274 D N 4.600 124.960 120.400 -0.067 0.000 2.863 274 D HA 0.414 5.052 4.640 -0.003 0.000 0.245 274 D C -0.766 175.524 176.300 -0.016 0.000 1.211 274 D CA -0.238 53.761 54.000 -0.001 0.000 0.888 274 D CB 3.026 43.855 40.800 0.048 0.000 1.483 274 D HN 0.187 nan 8.370 nan 0.000 0.533 275 I N 3.295 123.854 120.570 -0.019 0.000 2.460 275 I HA 0.228 4.397 4.170 -0.003 0.000 0.277 275 I C 0.017 176.113 176.117 -0.034 0.000 1.057 275 I CA -0.354 60.925 61.300 -0.036 0.000 1.179 275 I CB 0.366 38.336 38.000 -0.050 0.000 1.329 275 I HN 0.183 nan 8.210 nan 0.000 0.478 276 M N 3.899 123.445 119.600 -0.090 0.000 2.753 276 M HA 0.455 4.933 4.480 -0.003 0.000 0.299 276 M C 0.932 177.209 176.300 -0.038 0.000 1.219 276 M CA -0.311 54.928 55.300 -0.102 0.000 0.900 276 M CB 0.823 33.239 32.600 -0.307 0.000 1.628 276 M HN 0.282 nan 8.290 nan 0.000 0.502 277 E N -1.273 118.939 120.200 0.020 0.000 3.496 277 E HA -0.126 4.222 4.350 -0.003 0.000 0.300 277 E C -0.734 175.907 176.600 0.069 0.000 0.877 277 E CA 0.352 56.795 56.400 0.072 0.000 1.050 277 E CB -2.172 27.589 29.700 0.102 0.000 1.532 277 E HN 0.521 nan 8.360 nan 0.000 0.447 278 V N 2.235 122.181 119.914 0.053 0.000 2.479 278 V HA 0.111 4.229 4.120 -0.003 0.000 0.281 278 V C 0.852 176.974 176.094 0.047 0.000 1.031 278 V CA 0.107 62.437 62.300 0.050 0.000 1.038 278 V CB 1.003 32.849 31.823 0.038 0.000 0.981 278 V HN 0.139 nan 8.190 nan 0.000 0.478 279 N N 7.328 126.055 118.700 0.046 0.000 2.776 279 N HA 0.342 5.080 4.740 -0.003 0.000 0.245 279 N C -2.055 173.473 175.510 0.030 0.000 1.121 279 N CA -1.877 51.194 53.050 0.035 0.000 0.852 279 N CB 2.192 40.698 38.487 0.033 0.000 1.142 279 N HN 0.213 nan 8.380 nan 0.000 0.514 280 P HA -0.103 nan 4.420 nan 0.000 0.222 280 P C 0.983 178.294 177.300 0.018 0.000 1.142 280 P CA 1.430 64.544 63.100 0.023 0.000 0.788 280 P CB 0.200 31.913 31.700 0.021 0.000 0.767 281 T N -4.862 109.702 114.554 0.016 0.000 3.081 281 T HA 0.130 4.479 4.350 -0.003 0.000 0.250 281 T C 1.302 176.009 174.700 0.012 0.000 1.100 281 T CA 0.231 62.337 62.100 0.011 0.000 1.038 281 T CB -0.670 68.201 68.868 0.006 0.000 0.962 281 T HN 0.080 nan 8.240 nan 0.000 0.516 282 L N 1.174 122.408 121.223 0.017 0.000 2.628 282 L HA 0.381 4.719 4.340 -0.003 0.000 0.229 282 L C 1.374 178.257 176.870 0.021 0.000 1.137 282 L CA -0.505 54.346 54.840 0.019 0.000 0.909 282 L CB -0.180 41.894 42.059 0.026 0.000 1.137 282 L HN 0.357 nan 8.230 nan 0.000 0.470 283 G N -0.064 108.748 108.800 0.020 0.000 2.364 283 G HA2 0.120 4.078 3.960 -0.003 0.000 0.267 283 G HA3 0.120 4.078 3.960 -0.003 0.000 0.267 283 G C 0.634 175.541 174.900 0.012 0.000 1.233 283 G CA -0.330 44.781 45.100 0.018 0.000 0.885 283 G HN 0.136 nan 8.290 nan 0.000 0.490 284 K N 0.219 120.625 120.400 0.010 0.000 2.147 284 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 284 K C 1.382 177.984 176.600 0.004 0.000 1.049 284 K CA 1.455 57.745 56.287 0.006 0.000 0.936 284 K CB 0.054 32.556 32.500 0.004 0.000 0.722 284 K HN 0.676 nan 8.250 nan 0.000 0.446 285 T N -3.788 110.769 114.554 0.004 0.000 2.903 285 T HA 0.267 4.615 4.350 -0.003 0.000 0.299 285 T C -2.549 172.154 174.700 0.005 0.000 1.093 285 T CA -2.143 59.958 62.100 0.003 0.000 1.002 285 T CB 2.039 70.907 68.868 -0.001 0.000 1.127 285 T HN -0.309 nan 8.240 nan 0.000 0.488 286 P HA -0.206 nan 4.420 nan 0.000 0.217 286 P C 1.461 178.765 177.300 0.007 0.000 1.151 286 P CA 1.699 64.803 63.100 0.006 0.000 0.849 286 P CB 0.137 31.840 31.700 0.004 0.000 0.787 287 E N 0.767 120.970 120.200 0.004 0.000 2.085 287 E HA -0.240 4.109 4.350 -0.003 0.000 0.194 287 E C 1.766 178.371 176.600 0.008 0.000 0.994 287 E CA 1.697 58.099 56.400 0.004 0.000 0.801 287 E CB -1.261 28.438 29.700 -0.002 0.000 0.743 287 E HN 0.274 nan 8.360 nan 0.000 0.453 288 E N 0.090 120.294 120.200 0.008 0.000 2.160 288 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 288 E C 2.191 178.806 176.600 0.024 0.000 0.991 288 E CA 1.522 57.930 56.400 0.013 0.000 0.810 288 E CB -0.048 29.659 29.700 0.010 0.000 0.742 288 E HN 0.248 nan 8.360 nan 0.000 0.466 289 V N 0.897 120.824 119.914 0.021 0.000 2.488 289 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 289 V C 2.288 178.398 176.094 0.028 0.000 1.046 289 V CA 1.755 64.071 62.300 0.026 0.000 1.053 289 V CB -0.383 31.453 31.823 0.021 0.000 0.679 289 V HN 0.273 nan 8.190 nan 0.000 0.458 290 T N -0.511 114.056 114.554 0.022 0.000 2.746 290 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 290 T C 2.059 176.777 174.700 0.030 0.000 1.039 290 T CA 1.523 63.636 62.100 0.021 0.000 1.142 290 T CB -0.194 68.682 68.868 0.013 0.000 0.866 290 T HN 0.325 nan 8.240 nan 0.000 0.444 291 R N 0.453 120.972 120.500 0.033 0.000 2.097 291 R HA -0.143 4.195 4.340 -0.003 0.000 0.236 291 R C 2.590 178.938 176.300 0.081 0.000 1.135 291 R CA 2.087 58.217 56.100 0.050 0.000 0.934 291 R CB -0.697 29.631 30.300 0.047 0.000 0.846 291 R HN 0.324 nan 8.270 nan 0.000 0.431 292 T N 0.362 114.963 114.554 0.078 0.000 2.699 292 T HA -0.138 4.211 4.350 -0.003 0.000 0.268 292 T C 1.868 176.608 174.700 0.067 0.000 1.036 292 T CA 1.587 63.739 62.100 0.087 0.000 1.147 292 T CB -0.232 68.680 68.868 0.073 0.000 0.862 292 T HN 0.048 nan 8.240 nan 0.000 0.446 293 V N 2.187 122.130 119.914 0.048 0.000 2.307 293 V HA -0.147 3.971 4.120 -0.003 0.000 0.245 293 V C 2.488 178.601 176.094 0.033 0.000 1.045 293 V CA 1.457 63.777 62.300 0.032 0.000 1.024 293 V CB -0.655 31.183 31.823 0.025 0.000 0.651 293 V HN 0.400 nan 8.190 nan 0.000 0.449 294 N N 0.224 118.951 118.700 0.044 0.000 2.061 294 N HA -0.190 4.549 4.740 -0.003 0.000 0.193 294 N C 2.063 177.624 175.510 0.085 0.000 1.030 294 N CA 2.181 55.262 53.050 0.052 0.000 0.856 294 N CB -0.706 37.809 38.487 0.047 0.000 1.023 294 N HN 0.554 nan 8.380 nan 0.000 0.424 295 T N -0.524 114.108 114.554 0.130 0.000 2.951 295 T HA 0.115 4.464 4.350 -0.003 0.000 0.268 295 T C 1.764 176.465 174.700 0.001 0.000 1.073 295 T CA 1.187 63.403 62.100 0.194 0.000 1.134 295 T CB -0.146 68.925 68.868 0.340 0.000 0.884 295 T HN 0.217 nan 8.240 nan 0.000 0.479 296 A N 0.653 123.459 122.820 -0.023 0.000 1.872 296 A HA 0.116 4.434 4.320 -0.003 0.000 0.214 296 A C 2.564 180.082 177.584 -0.110 0.000 1.187 296 A CA 1.500 53.471 52.037 -0.110 0.000 0.614 296 A CB -0.998 17.966 19.000 -0.060 0.000 0.826 296 A HN 0.413 nan 8.150 nan 0.000 0.442 297 V N 0.098 119.984 119.914 -0.046 0.000 2.287 297 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 297 V C 3.083 179.149 176.094 -0.047 0.000 1.053 297 V CA 2.116 64.396 62.300 -0.034 0.000 1.027 297 V CB -1.263 30.557 31.823 -0.006 0.000 0.646 297 V HN 0.621 nan 8.190 nan 0.000 0.447 298 A N -0.353 122.447 122.820 -0.033 0.000 1.883 298 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 298 A C 2.219 179.720 177.584 -0.140 0.000 1.186 298 A CA 2.006 54.017 52.037 -0.043 0.000 0.624 298 A CB -0.620 18.410 19.000 0.050 0.000 0.822 298 A HN 0.497 nan 8.150 nan 0.000 0.444 299 L N -0.690 120.395 121.223 -0.230 0.000 2.013 299 L HA -0.220 4.119 4.340 -0.003 0.000 0.212 299 L C 2.859 179.564 176.870 -0.276 0.000 1.073 299 L CA 1.955 56.590 54.840 -0.341 0.000 0.753 299 L CB -1.054 40.665 42.059 -0.566 0.000 0.890 299 L HN 0.384 nan 8.230 nan 0.000 0.432 300 T N 0.217 114.649 114.554 -0.205 0.000 2.684 300 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 300 T C 1.962 176.653 174.700 -0.014 0.000 1.036 300 T CA 1.275 63.316 62.100 -0.100 0.000 1.148 300 T CB -0.322 68.542 68.868 -0.007 0.000 0.863 300 T HN 0.197 nan 8.240 nan 0.000 0.436 301 L N 0.918 122.133 121.223 -0.015 0.000 2.127 301 L HA -0.122 4.216 4.340 -0.003 0.000 0.211 301 L C 2.852 179.666 176.870 -0.093 0.000 1.089 301 L CA 1.032 55.873 54.840 0.003 0.000 0.757 301 L CB -0.599 41.445 42.059 -0.025 0.000 0.899 301 L HN 0.292 nan 8.230 nan 0.000 0.434 302 S N -1.012 114.594 115.700 -0.158 0.000 2.402 302 S HA -0.188 4.280 4.470 -0.003 0.000 0.229 302 S C 2.103 176.536 174.600 -0.279 0.000 1.021 302 S CA 1.244 59.318 58.200 -0.210 0.000 0.974 302 S CB -0.250 62.833 63.200 -0.196 0.000 0.800 302 S HN 0.519 nan 8.310 nan 0.000 0.484 303 C N 0.566 119.650 119.300 -0.359 0.000 2.432 303 C HA 0.120 4.578 4.460 -0.003 0.000 0.280 303 C C 1.147 175.707 174.990 -0.716 0.000 1.353 303 C CA 0.237 58.918 59.018 -0.563 0.000 1.766 303 C CB -1.549 25.682 27.740 -0.848 0.000 1.924 303 C HN 0.625 nan 8.230 nan 0.000 0.509 304 F N 0.254 120.058 119.950 -0.244 0.000 2.963 304 F HA 0.470 4.994 4.527 -0.005 0.000 0.321 304 F C 1.401 176.919 175.800 -0.470 0.000 1.234 304 F CA 0.470 58.264 58.000 -0.343 0.000 1.296 304 F CB -0.285 38.394 39.000 -0.536 0.000 0.981 304 F HN 0.286 nan 8.300 nan 0.000 0.507 305 G N -0.571 107.549 108.800 -1.133 0.000 2.493 305 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.206 305 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.206 305 G C 0.474 175.013 174.900 -0.602 0.000 1.109 305 G CA -0.321 44.020 45.100 -1.265 0.000 0.689 305 G HN 0.180 nan 8.290 nan 0.000 0.516 306 T N 3.500 117.865 114.554 -0.315 0.000 2.750 306 T HA 0.377 4.725 4.350 -0.003 0.000 0.277 306 T C 0.312 174.914 174.700 -0.163 0.000 0.996 306 T CA 0.959 62.955 62.100 -0.173 0.000 1.195 306 T CB 0.524 69.329 68.868 -0.105 0.000 0.963 306 T HN 0.480 nan 8.240 nan 0.000 0.516 307 K N 2.558 122.897 120.400 -0.102 0.000 2.156 307 K HA 0.381 4.700 4.320 -0.003 0.000 0.250 307 K C 1.163 177.751 176.600 -0.021 0.000 0.955 307 K CA -0.976 55.278 56.287 -0.055 0.000 0.855 307 K CB 1.593 34.080 32.500 -0.021 0.000 1.101 307 K HN 0.381 nan 8.250 nan 0.000 0.434 308 R N 1.097 121.597 120.500 -0.000 0.000 2.193 308 R HA -0.115 4.224 4.340 -0.003 0.000 0.213 308 R C 1.529 177.842 176.300 0.022 0.000 1.055 308 R CA 1.244 57.355 56.100 0.018 0.000 0.995 308 R CB 0.141 30.463 30.300 0.036 0.000 0.893 308 R HN 0.698 nan 8.270 nan 0.000 0.459 309 E N -0.249 119.965 120.200 0.025 0.000 2.358 309 E HA 0.072 4.420 4.350 -0.003 0.000 0.195 309 E C 0.560 177.172 176.600 0.021 0.000 1.010 309 E CA 0.538 56.954 56.400 0.027 0.000 0.856 309 E CB 0.309 30.031 29.700 0.037 0.000 0.795 309 E HN 0.178 nan 8.360 nan 0.000 0.504 310 G N -0.115 108.695 108.800 0.017 0.000 2.406 310 G HA2 0.012 3.970 3.960 -0.003 0.000 0.680 310 G HA3 0.012 3.970 3.960 -0.003 0.000 0.680 310 G C -1.737 173.180 174.900 0.027 0.000 1.338 310 G CA -0.635 44.474 45.100 0.015 0.000 0.941 310 G HN 0.170 nan 8.290 nan 0.000 0.633 311 N N 0.421 119.136 118.700 0.025 0.000 2.287 311 N HA 0.683 5.421 4.740 -0.003 0.000 0.289 311 N C -0.646 174.902 175.510 0.063 0.000 1.066 311 N CA -0.957 52.107 53.050 0.023 0.000 0.841 311 N CB 1.726 40.207 38.487 -0.011 0.000 1.599 311 N HN 0.846 nan 8.380 nan 0.000 0.476 312 H N -0.641 118.438 119.070 0.015 0.000 2.851 312 H HA 0.462 5.017 4.556 -0.002 0.000 0.372 312 H C -1.188 174.237 175.328 0.162 0.000 1.158 312 H CA -0.833 55.252 56.048 0.062 0.000 1.159 312 H CB 1.361 31.117 29.762 -0.011 0.000 1.757 312 H HN 0.273 nan 8.280 nan 0.000 0.546 313 K N 3.108 123.675 120.400 0.279 0.000 2.339 313 K HA 0.223 4.541 4.320 -0.003 0.000 0.286 313 K C -2.388 174.294 176.600 0.137 0.000 1.050 313 K CA -1.428 54.933 56.287 0.123 0.000 0.956 313 K CB 0.603 33.178 32.500 0.125 0.000 0.990 313 K HN 0.406 nan 8.250 nan 0.000 0.475 314 P HA -0.062 nan 4.420 nan 0.000 0.268 314 P C -0.667 176.670 177.300 0.062 0.000 1.208 314 P CA 0.244 63.373 63.100 0.049 0.000 0.777 314 P CB 0.423 32.120 31.700 -0.004 0.000 0.875 315 E N -2.515 117.728 120.200 0.072 0.000 3.547 315 E HA -0.187 4.162 4.350 -0.003 0.000 0.300 315 E C -0.512 176.088 176.600 0.001 0.000 0.857 315 E CA 0.891 57.311 56.400 0.032 0.000 1.039 315 E CB -2.193 27.512 29.700 0.009 0.000 1.524 315 E HN 0.440 nan 8.360 nan 0.000 0.457 316 T N 0.947 115.502 114.554 0.001 0.000 2.771 316 T HA 0.311 4.659 4.350 -0.003 0.000 0.281 316 T C -0.595 174.021 174.700 -0.140 0.000 0.982 316 T CA -0.627 61.388 62.100 -0.142 0.000 0.978 316 T CB 1.468 70.143 68.868 -0.322 0.000 0.930 316 T HN 0.068 nan 8.240 nan 0.000 0.447 317 D N 1.633 121.948 120.400 -0.141 0.000 2.428 317 D HA 0.219 4.857 4.640 -0.003 0.000 0.221 317 D C 0.064 176.311 176.300 -0.088 0.000 1.123 317 D CA -0.476 53.491 54.000 -0.054 0.000 0.869 317 D CB 0.289 41.075 40.800 -0.023 0.000 1.032 317 D HN 0.503 nan 8.370 nan 0.000 0.506 318 Y N 2.399 122.695 120.300 -0.006 0.000 2.619 318 Y HA 0.121 4.673 4.550 0.003 0.000 0.308 318 Y C 0.562 176.455 175.900 -0.011 0.000 1.192 318 Y CA 0.259 58.354 58.100 -0.007 0.000 1.319 318 Y CB -0.044 38.407 38.460 -0.016 0.000 1.030 318 Y HN 0.294 nan 8.280 nan 0.000 0.517 319 L N 0.000 121.280 121.223 0.096 0.000 2.949 319 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 319 L CA 0.000 54.874 54.840 0.056 0.000 0.813 319 L CB 0.000 42.084 42.059 0.042 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502