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 1za6_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKI ScKASGYTFT DHAIHWVKQN PGQRLEWIGY DATA SEQUENCE FSPGNDDFKY NERFKGKATL TADTSASTAY VELSSLRSED TAVYFcTRSL DATA SEQUENCE NMAYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KKVEPKSCXX XXXXXXXXXX XXXXXXXXQP REPQVYTLPP DATA SEQUENCE SRDELTKNQV SLTcLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS DATA SEQUENCE FFLYSKLTVD KSRWQQGNVF ScSVMHEALH NHYTQKSLSL SPGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 2 V N 3.298 123.152 119.914 -0.099 0.000 2.521 2 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 2 V C -0.261 175.721 176.094 -0.187 0.000 1.034 2 V CA 0.716 62.854 62.300 -0.270 0.000 1.045 2 V CB 1.109 32.367 31.823 -0.941 0.000 0.974 2 V HN 0.211 nan 8.190 nan 0.000 0.480 3 Q N 5.135 124.904 119.800 -0.051 0.000 2.340 3 Q HA 0.560 4.900 4.340 -0.000 0.000 0.276 3 Q C -1.563 174.484 176.000 0.078 0.000 1.048 3 Q CA -0.748 55.072 55.803 0.028 0.000 0.832 3 Q CB 3.090 31.856 28.738 0.046 0.000 1.373 3 Q HN 0.547 nan 8.270 nan 0.000 0.409 4 L N 2.016 123.297 121.223 0.098 0.000 2.349 4 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 4 L C -0.797 176.128 176.870 0.092 0.000 0.996 4 L CA -0.976 53.922 54.840 0.098 0.000 0.825 4 L CB 1.947 44.065 42.059 0.098 0.000 1.243 4 L HN 0.330 nan 8.230 nan 0.000 0.412 5 V N 2.654 122.605 119.914 0.061 0.000 2.325 5 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 5 V C 0.076 176.202 176.094 0.052 0.000 1.016 5 V CA -0.826 61.509 62.300 0.058 0.000 0.818 5 V CB 0.953 32.797 31.823 0.035 0.000 1.019 5 V HN 0.756 nan 8.190 nan 0.000 0.434 6 Q N 1.937 121.784 119.800 0.078 0.000 2.500 6 Q HA 0.441 4.781 4.340 -0.000 0.000 0.215 6 Q C 0.629 176.668 176.000 0.065 0.000 1.062 6 Q CA -0.343 55.517 55.803 0.095 0.000 0.996 6 Q CB 0.777 29.594 28.738 0.132 0.000 1.239 6 Q HN 0.853 nan 8.270 nan 0.000 0.578 7 S N -0.693 115.050 115.700 0.072 0.000 2.669 7 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 7 S C 0.402 175.020 174.600 0.029 0.000 1.225 7 S CA -0.638 57.589 58.200 0.043 0.000 0.991 7 S CB 0.828 64.057 63.200 0.047 0.000 0.987 7 S HN 0.705 nan 8.310 nan 0.000 0.552 8 G N -0.289 108.517 108.800 0.010 0.000 2.636 8 G HA2 0.486 4.446 3.960 -0.000 0.000 0.246 8 G HA3 0.486 4.446 3.960 -0.000 0.000 0.246 8 G C 0.160 175.054 174.900 -0.010 0.000 1.216 8 G CA -0.361 44.734 45.100 -0.008 0.000 0.854 8 G HN 1.148 nan 8.290 nan 0.000 0.572 9 A N 0.286 123.093 122.820 -0.021 0.000 2.351 9 A HA 0.655 4.975 4.320 -0.000 0.000 0.257 9 A C 0.333 177.898 177.584 -0.031 0.000 1.087 9 A CA -0.092 51.935 52.037 -0.016 0.000 0.798 9 A CB 0.343 19.332 19.000 -0.019 0.000 1.033 9 A HN 0.861 nan 8.150 nan 0.000 0.488 10 E N -0.157 120.034 120.200 -0.015 0.000 2.423 10 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 10 E C -1.461 175.144 176.600 0.007 0.000 1.030 10 E CA -1.089 55.300 56.400 -0.017 0.000 0.812 10 E CB 1.068 30.760 29.700 -0.013 0.000 1.313 10 E HN 0.338 nan 8.360 nan 0.000 0.456 11 V N 0.562 120.492 119.914 0.025 0.000 2.785 11 V HA 0.479 4.599 4.120 -0.000 0.000 0.300 11 V C -0.187 175.948 176.094 0.069 0.000 1.062 11 V CA -0.657 61.691 62.300 0.081 0.000 1.029 11 V CB 1.245 33.167 31.823 0.165 0.000 1.024 11 V HN 0.514 nan 8.190 nan 0.000 0.477 12 V N 2.880 122.841 119.914 0.078 0.000 2.686 12 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 12 V C -0.136 175.991 176.094 0.055 0.000 1.065 12 V CA -1.098 61.231 62.300 0.049 0.000 0.894 12 V CB 1.973 33.814 31.823 0.030 0.000 1.004 12 V HN 0.840 nan 8.190 nan 0.000 0.424 13 K N 4.130 124.554 120.400 0.039 0.000 2.350 13 K HA 0.312 4.632 4.320 -0.000 0.000 0.279 13 K C -2.581 174.034 176.600 0.025 0.000 1.027 13 K CA -1.545 54.762 56.287 0.034 0.000 0.969 13 K CB 0.663 33.177 32.500 0.022 0.000 0.954 13 K HN 0.333 nan 8.250 nan 0.000 0.474 14 P HA -0.137 nan 4.420 nan 0.000 0.260 14 P C 0.705 178.011 177.300 0.011 0.000 1.172 14 P CA 1.222 64.335 63.100 0.022 0.000 0.760 14 P CB 0.300 32.013 31.700 0.021 0.000 0.773 15 G N 1.972 110.776 108.800 0.007 0.000 2.241 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 15 G C 0.498 175.392 174.900 -0.008 0.000 0.998 15 G CA 0.051 45.150 45.100 -0.002 0.000 0.621 15 G HN 0.842 nan 8.290 nan 0.000 0.519 16 A N -0.114 122.702 122.820 -0.006 0.000 2.259 16 A HA 0.852 5.172 4.320 -0.000 0.000 0.278 16 A C 0.653 178.221 177.584 -0.026 0.000 1.107 16 A CA 0.919 52.947 52.037 -0.014 0.000 0.828 16 A CB 0.781 19.776 19.000 -0.007 0.000 1.111 16 A HN 1.061 nan 8.150 nan 0.000 0.498 17 S N -1.769 113.908 115.700 -0.039 0.000 2.664 17 S HA 0.690 5.159 4.470 -0.000 0.000 0.304 17 S C -0.747 173.813 174.600 -0.068 0.000 1.099 17 S CA -0.477 57.687 58.200 -0.060 0.000 1.003 17 S CB 1.648 64.807 63.200 -0.068 0.000 1.092 17 S HN 1.345 nan 8.310 nan 0.000 0.525 18 V N 1.165 121.020 119.914 -0.098 0.000 3.049 18 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 18 V C -1.783 174.228 176.094 -0.138 0.000 1.148 18 V CA -0.720 61.518 62.300 -0.103 0.000 0.990 18 V CB 2.170 33.930 31.823 -0.106 0.000 1.039 18 V HN 0.857 nan 8.190 nan 0.000 0.430 19 K N 5.932 126.265 120.400 -0.112 0.000 2.675 19 K HA 0.504 4.824 4.320 -0.000 0.000 0.224 19 K C -0.846 175.721 176.600 -0.055 0.000 1.003 19 K CA -0.541 55.679 56.287 -0.111 0.000 1.034 19 K CB 0.912 33.359 32.500 -0.090 0.000 1.218 19 K HN 0.746 nan 8.250 nan 0.000 0.507 20 I N 2.701 123.187 120.570 -0.140 0.000 2.813 20 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 20 I C 0.449 176.577 176.117 0.018 0.000 1.196 20 I CA 0.395 61.646 61.300 -0.080 0.000 1.421 20 I CB 1.080 38.977 38.000 -0.171 0.000 1.365 20 I HN 0.612 nan 8.210 nan 0.000 0.591 21 S N 4.638 120.396 115.700 0.097 0.000 2.542 21 S HA 0.504 4.974 4.470 -0.000 0.000 0.293 21 S C -0.886 173.795 174.600 0.137 0.000 1.089 21 S CA -0.860 57.346 58.200 0.010 0.000 0.961 21 S CB 1.934 65.073 63.200 -0.103 0.000 1.062 21 S HN 0.719 nan 8.310 nan 0.000 0.483 22 c N 2.857 121.500 118.600 0.071 0.000 2.356 22 c HA 0.721 5.291 4.570 -0.000 0.000 0.324 22 c C -0.578 173.484 174.090 -0.047 0.000 1.167 22 c CA -0.544 55.805 56.329 0.033 0.000 1.420 22 c CB -0.081 42.372 42.510 -0.095 0.000 2.036 22 c HN 0.974 nan 8.230 nan 0.000 0.435 23 K N 4.633 125.004 120.400 -0.048 0.000 2.266 23 K HA 0.668 4.988 4.320 -0.000 0.000 0.274 23 K C 0.092 176.666 176.600 -0.043 0.000 1.090 23 K CA -0.023 56.207 56.287 -0.094 0.000 0.925 23 K CB 0.660 33.107 32.500 -0.088 0.000 1.225 23 K HN 0.810 nan 8.250 nan 0.000 0.458 24 A N 3.290 126.081 122.820 -0.049 0.000 2.371 24 A HA 0.601 4.921 4.320 -0.000 0.000 0.257 24 A C -0.637 176.913 177.584 -0.057 0.000 1.089 24 A CA -0.062 52.012 52.037 0.062 0.000 0.794 24 A CB 0.155 19.297 19.000 0.236 0.000 1.029 24 A HN 0.906 nan 8.150 nan 0.000 0.488 25 S N -0.235 115.497 115.700 0.054 0.000 2.542 25 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 25 S C 0.107 174.778 174.600 0.118 0.000 1.148 25 S CA 0.011 58.216 58.200 0.009 0.000 0.886 25 S CB 1.057 64.250 63.200 -0.011 0.000 1.109 25 S HN 2.587 nan 8.310 nan 0.000 0.458 26 G N 0.511 109.361 108.800 0.083 0.000 2.134 26 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.209 26 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.209 26 G C -0.359 174.683 174.900 0.237 0.000 0.993 26 G CA 0.695 45.865 45.100 0.116 0.000 0.669 26 G HN 2.209 nan 8.290 nan 0.000 0.519 27 Y N -3.003 117.290 120.300 -0.013 0.000 2.852 27 Y HA 0.635 5.185 4.550 -0.000 0.000 0.350 27 Y C -0.293 175.621 175.900 0.025 0.000 1.272 27 Y CA -0.804 57.299 58.100 0.006 0.000 1.086 27 Y CB 0.229 38.700 38.460 0.018 0.000 1.408 27 Y HN 0.195 nan 8.280 nan 0.000 0.447 28 T N 3.524 118.063 114.554 -0.025 0.000 2.782 28 T HA 0.118 4.468 4.350 -0.000 0.000 0.298 28 T C 0.526 175.080 174.700 -0.242 0.000 0.944 28 T CA -0.219 61.803 62.100 -0.131 0.000 1.001 28 T CB 0.005 68.850 68.868 -0.039 0.000 0.932 28 T HN 0.614 nan 8.240 nan 0.000 0.524 29 F N 4.012 123.640 119.950 -0.536 0.000 2.094 29 F HA -0.290 4.237 4.527 -0.000 0.000 0.296 29 F C 2.387 178.088 175.800 -0.165 0.000 1.070 29 F CA 2.444 60.178 58.000 -0.443 0.000 1.255 29 F CB -0.825 38.019 39.000 -0.260 0.000 1.000 29 F HN 0.583 nan 8.300 nan 0.000 0.490 30 T N -2.846 111.654 114.554 -0.091 0.000 3.361 30 T HA 0.002 4.352 4.350 -0.000 0.000 0.251 30 T C 1.172 175.789 174.700 -0.137 0.000 1.131 30 T CA 0.644 62.671 62.100 -0.121 0.000 1.001 30 T CB -0.364 68.490 68.868 -0.022 0.000 1.003 30 T HN 0.278 nan 8.240 nan 0.000 0.558 31 D N 0.973 121.248 120.400 -0.209 0.000 2.277 31 D HA 0.043 4.683 4.640 -0.000 0.000 0.209 31 D C 0.389 176.405 176.300 -0.474 0.000 0.970 31 D CA 0.730 54.499 54.000 -0.385 0.000 0.874 31 D CB 0.274 40.688 40.800 -0.643 0.000 0.982 31 D HN 0.569 nan 8.370 nan 0.000 0.504 32 H N -0.553 118.575 119.070 0.097 0.000 2.806 32 H HA 0.597 5.153 4.556 -0.000 0.000 0.367 32 H C -0.357 174.981 175.328 0.017 0.000 1.136 32 H CA -1.061 55.017 56.048 0.050 0.000 1.178 32 H CB 1.473 31.263 29.762 0.047 0.000 1.718 32 H HN -0.113 nan 8.280 nan 0.000 0.540 33 A N 2.191 125.091 122.820 0.133 0.000 2.406 33 A HA 0.410 4.730 4.320 -0.000 0.000 0.243 33 A C 0.069 177.750 177.584 0.161 0.000 1.082 33 A CA -0.187 51.919 52.037 0.114 0.000 0.786 33 A CB 0.012 19.037 19.000 0.041 0.000 1.029 33 A HN 0.539 nan 8.150 nan 0.000 0.495 34 I N 1.191 121.844 120.570 0.137 0.000 2.377 34 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 34 I C 0.126 176.248 176.117 0.008 0.000 0.987 34 I CA 0.114 61.439 61.300 0.042 0.000 1.185 34 I CB 1.297 39.242 38.000 -0.092 0.000 1.341 34 I HN 0.679 nan 8.210 nan 0.000 0.455 35 H N 4.201 123.170 119.070 -0.168 0.000 2.533 35 H HA 0.329 4.885 4.556 -0.000 0.000 0.343 35 H C -1.466 173.676 175.328 -0.310 0.000 1.160 35 H CA -0.716 55.313 56.048 -0.031 0.000 1.218 35 H CB 1.461 31.359 29.762 0.228 0.000 1.566 35 H HN 0.484 nan 8.280 nan 0.000 0.522 36 W N 1.271 122.536 121.300 -0.058 0.000 2.587 36 W HA 0.451 5.111 4.660 -0.000 0.000 0.324 36 W C -0.843 175.610 176.519 -0.111 0.000 1.040 36 W CA -0.600 56.697 57.345 -0.080 0.000 1.222 36 W CB 1.642 31.019 29.460 -0.139 0.000 1.381 36 W HN 0.158 nan 8.180 nan 0.000 0.483 37 V N 4.298 124.405 119.914 0.322 0.000 2.487 37 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 37 V C -0.152 176.156 176.094 0.357 0.000 1.028 37 V CA -1.373 61.127 62.300 0.335 0.000 0.860 37 V CB 1.575 33.660 31.823 0.437 0.000 0.991 37 V HN 0.416 nan 8.190 nan 0.000 0.427 38 K N 4.580 125.117 120.400 0.228 0.000 2.138 38 K HA 0.550 4.870 4.320 -0.000 0.000 0.263 38 K C -0.708 175.970 176.600 0.131 0.000 0.965 38 K CA -0.544 55.770 56.287 0.045 0.000 0.868 38 K CB 1.619 34.171 32.500 0.086 0.000 1.083 38 K HN 0.752 nan 8.250 nan 0.000 0.443 39 Q N 3.856 123.682 119.800 0.042 0.000 2.674 39 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 39 Q C -1.291 174.730 176.000 0.034 0.000 1.011 39 Q CA -0.621 55.254 55.803 0.121 0.000 0.734 39 Q CB 0.526 29.417 28.738 0.255 0.000 1.201 39 Q HN 0.620 nan 8.270 nan 0.000 0.498 40 N N 3.343 122.069 118.700 0.044 0.000 2.305 40 N HA 0.027 4.767 4.740 -0.000 0.000 0.232 40 N C -2.566 172.970 175.510 0.043 0.000 1.274 40 N CA -0.500 52.573 53.050 0.037 0.000 0.870 40 N CB -0.008 38.516 38.487 0.063 0.000 1.105 40 N HN 0.422 nan 8.380 nan 0.000 0.436 41 P HA -0.158 nan 4.420 nan 0.000 0.243 41 P C 0.971 178.299 177.300 0.047 0.000 1.107 41 P CA 1.574 64.702 63.100 0.046 0.000 0.848 41 P CB -0.369 31.363 31.700 0.053 0.000 0.771 42 G N 2.637 111.464 108.800 0.046 0.000 2.934 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.231 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.231 42 G C 0.872 175.800 174.900 0.046 0.000 1.235 42 G CA 0.328 45.455 45.100 0.044 0.000 0.812 42 G HN 0.469 nan 8.290 nan 0.000 0.521 43 Q N 0.674 120.503 119.800 0.048 0.000 2.668 43 Q HA 0.199 4.539 4.340 -0.000 0.000 0.441 43 Q C 1.295 177.333 176.000 0.063 0.000 1.115 43 Q CA -0.136 55.696 55.803 0.050 0.000 0.690 43 Q CB -0.346 28.422 28.738 0.049 0.000 4.428 43 Q HN 0.635 nan 8.270 nan 0.000 0.367 44 R N 0.343 120.884 120.500 0.068 0.000 2.503 44 R HA -0.101 4.239 4.340 -0.000 0.000 0.271 44 R C -0.564 175.807 176.300 0.119 0.000 0.960 44 R CA 0.449 56.601 56.100 0.087 0.000 1.104 44 R CB -0.063 30.288 30.300 0.086 0.000 0.879 44 R HN 0.286 nan 8.270 nan 0.000 0.420 45 L N 4.466 125.773 121.223 0.139 0.000 2.325 45 L HA 0.371 4.710 4.340 -0.000 0.000 0.281 45 L C -0.296 176.719 176.870 0.242 0.000 1.004 45 L CA -0.474 54.481 54.840 0.193 0.000 0.823 45 L CB 1.813 43.981 42.059 0.181 0.000 1.236 45 L HN 0.621 nan 8.230 nan 0.000 0.415 46 E N 2.263 122.647 120.200 0.306 0.000 2.212 46 E HA 0.208 4.558 4.350 -0.000 0.000 0.268 46 E C -1.609 175.260 176.600 0.448 0.000 0.902 46 E CA -0.770 55.873 56.400 0.405 0.000 0.779 46 E CB 2.686 32.693 29.700 0.511 0.000 1.172 46 E HN 0.488 nan 8.360 nan 0.000 0.409 47 W N 5.243 126.718 121.300 0.292 0.000 2.291 47 W HA 0.331 4.991 4.660 -0.000 0.000 0.312 47 W C 0.094 176.741 176.519 0.213 0.000 1.061 47 W CA -0.458 57.024 57.345 0.229 0.000 1.296 47 W CB 0.307 29.896 29.460 0.215 0.000 1.223 47 W HN 0.604 nan 8.180 nan 0.000 0.421 48 I N 4.969 125.211 120.570 -0.546 0.000 2.163 48 I HA 0.109 4.279 4.170 -0.000 0.000 0.240 48 I C 1.489 177.004 176.117 -1.004 0.000 1.081 48 I CA 1.536 62.224 61.300 -1.021 0.000 1.353 48 I CB -0.723 36.545 38.000 -1.221 0.000 1.054 48 I HN 0.597 nan 8.210 nan 0.000 0.407 49 G N -0.816 107.063 108.800 -1.536 0.000 2.324 49 G HA2 0.346 4.306 3.960 -0.000 0.000 0.293 49 G HA3 0.346 4.306 3.960 -0.000 0.000 0.293 49 G C -1.946 172.553 174.900 -0.668 0.000 1.297 49 G CA -0.424 43.765 45.100 -1.518 0.000 0.853 49 G HN 0.200 nan 8.290 nan 0.000 0.535 50 Y N -1.393 118.704 120.300 -0.339 0.000 2.581 50 Y HA 0.873 5.423 4.550 -0.000 0.000 0.345 50 Y C -1.585 174.277 175.900 -0.063 0.000 1.036 50 Y CA -2.356 55.600 58.100 -0.240 0.000 1.042 50 Y CB 2.112 40.166 38.460 -0.676 0.000 1.289 50 Y HN 0.840 nan 8.280 nan 0.000 0.471 51 F N 2.070 122.001 119.950 -0.033 0.000 2.539 51 F HA 0.559 5.086 4.527 -0.000 0.000 0.318 51 F C -0.784 175.110 175.800 0.157 0.000 1.135 51 F CA -0.692 57.305 58.000 -0.005 0.000 0.915 51 F CB 1.948 40.967 39.000 0.031 0.000 1.176 51 F HN 0.676 nan 8.300 nan 0.000 0.440 52 S N 8.452 124.038 115.700 -0.190 0.000 2.415 52 S HA 0.429 4.899 4.470 -0.000 0.000 0.313 52 S C -2.627 171.953 174.600 -0.034 0.000 1.067 52 S CA -1.736 56.455 58.200 -0.015 0.000 1.099 52 S CB 0.150 63.360 63.200 0.017 0.000 0.991 52 S HN 0.426 nan 8.310 nan 0.000 0.491 53 P HA 0.309 nan 4.420 nan 0.000 0.271 53 P C 0.904 178.213 177.300 0.014 0.000 1.220 53 P CA 0.628 63.805 63.100 0.129 0.000 0.768 53 P CB 0.932 32.405 31.700 -0.378 0.000 0.848 54 G N 4.578 113.428 108.800 0.083 0.000 3.151 54 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.197 54 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.197 54 G C 0.625 175.545 174.900 0.034 0.000 1.682 54 G CA 0.266 45.390 45.100 0.039 0.000 1.205 54 G HN 0.581 nan 8.290 nan 0.000 0.510 55 N N 1.000 119.701 118.700 0.001 0.000 2.205 55 N HA 0.262 5.002 4.740 -0.000 0.000 0.201 55 N C 0.632 176.128 175.510 -0.024 0.000 1.128 55 N CA 0.809 53.854 53.050 -0.008 0.000 0.867 55 N CB 0.356 38.828 38.487 -0.025 0.000 0.996 55 N HN 0.335 nan 8.380 nan 0.000 0.503 56 D N -0.574 119.792 120.400 -0.056 0.000 3.012 56 D HA -0.206 4.434 4.640 -0.000 0.000 0.222 56 D C -0.914 175.218 176.300 -0.281 0.000 1.167 56 D CA 1.228 55.146 54.000 -0.137 0.000 0.854 56 D CB -1.156 39.720 40.800 0.127 0.000 1.107 56 D HN 0.552 nan 8.370 nan 0.000 0.421 57 D N -0.511 119.720 120.400 -0.281 0.000 2.313 57 D HA 0.495 5.135 4.640 -0.000 0.000 0.247 57 D C -0.113 175.945 176.300 -0.404 0.000 1.094 57 D CA -0.138 53.699 54.000 -0.271 0.000 0.925 57 D CB 0.530 41.232 40.800 -0.164 0.000 1.188 57 D HN 0.122 nan 8.370 nan 0.000 0.430 58 F N -0.329 119.326 119.950 -0.492 0.000 2.645 58 F HA 0.707 5.234 4.527 -0.000 0.000 0.310 58 F C -1.165 174.223 175.800 -0.687 0.000 1.102 58 F CA -1.205 56.331 58.000 -0.774 0.000 0.952 58 F CB 1.230 39.893 39.000 -0.561 0.000 1.326 58 F HN 0.010 nan 8.300 nan 0.000 0.456 59 K N 1.092 120.950 120.400 -0.904 0.000 2.469 59 K HA 0.636 4.956 4.320 -0.000 0.000 0.254 59 K C -2.227 174.166 176.600 -0.346 0.000 0.939 59 K CA -0.724 55.334 56.287 -0.382 0.000 0.812 59 K CB 1.810 34.316 32.500 0.009 0.000 1.301 59 K HN 0.693 nan 8.250 nan 0.000 0.433 60 Y N 0.595 120.961 120.300 0.109 0.000 2.524 60 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 60 Y C -0.120 175.901 175.900 0.202 0.000 1.012 60 Y CA -0.999 57.143 58.100 0.070 0.000 1.068 60 Y CB 1.825 40.355 38.460 0.117 0.000 1.249 60 Y HN 0.611 nan 8.280 nan 0.000 0.468 61 N N 2.014 120.926 118.700 0.354 0.000 2.422 61 N HA 0.083 4.823 4.740 -0.000 0.000 0.266 61 N C 0.627 176.372 175.510 0.391 0.000 1.007 61 N CA -0.037 53.320 53.050 0.511 0.000 0.941 61 N CB 0.821 39.694 38.487 0.643 0.000 1.115 61 N HN 0.644 nan 8.380 nan 0.000 0.492 62 E N 2.303 122.679 120.200 0.292 0.000 2.200 62 E HA -0.340 4.010 4.350 -0.000 0.000 0.211 62 E C 1.113 177.782 176.600 0.116 0.000 1.048 62 E CA 1.295 57.803 56.400 0.180 0.000 0.851 62 E CB -0.003 29.780 29.700 0.139 0.000 0.747 62 E HN 0.612 nan 8.360 nan 0.000 0.462 63 R N -0.212 120.349 120.500 0.101 0.000 2.115 63 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 63 R C 2.358 178.550 176.300 -0.180 0.000 1.133 63 R CA 1.494 57.546 56.100 -0.081 0.000 0.935 63 R CB -0.840 29.354 30.300 -0.177 0.000 0.853 63 R HN 0.241 nan 8.270 nan 0.000 0.433 64 F N 0.995 121.001 119.950 0.094 0.000 2.604 64 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 64 F C 0.973 176.763 175.800 -0.016 0.000 1.131 64 F CA 0.226 58.264 58.000 0.063 0.000 1.457 64 F CB -0.227 38.832 39.000 0.099 0.000 1.095 64 F HN -0.211 nan 8.300 nan 0.000 0.574 65 K N 0.397 120.856 120.400 0.098 0.000 2.491 65 K HA 0.240 4.560 4.320 -0.000 0.000 0.279 65 K C 1.097 177.633 176.600 -0.107 0.000 1.026 65 K CA 1.128 57.355 56.287 -0.101 0.000 1.070 65 K CB -0.126 32.350 32.500 -0.040 0.000 0.887 65 K HN 0.324 nan 8.250 nan 0.000 0.481 66 G N 2.667 111.355 108.800 -0.187 0.000 2.176 66 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 66 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 66 G C 0.819 175.674 174.900 -0.075 0.000 0.979 66 G CA 0.646 45.673 45.100 -0.121 0.000 0.641 66 G HN 0.615 nan 8.290 nan 0.000 0.530 67 K N -0.432 119.947 120.400 -0.035 0.000 2.474 67 K HA 0.664 4.984 4.320 -0.000 0.000 0.202 67 K C 0.961 177.572 176.600 0.018 0.000 1.248 67 K CA 0.878 57.174 56.287 0.014 0.000 0.946 67 K CB 0.528 33.070 32.500 0.069 0.000 1.102 67 K HN 0.738 nan 8.250 nan 0.000 0.541 68 A N 0.474 123.308 122.820 0.024 0.000 2.413 68 A HA 0.632 4.952 4.320 -0.000 0.000 0.307 68 A C -1.115 176.456 177.584 -0.021 0.000 1.087 68 A CA -0.556 51.478 52.037 -0.004 0.000 0.750 68 A CB 1.774 20.806 19.000 0.054 0.000 1.296 68 A HN 0.060 nan 8.150 nan 0.000 0.423 69 T N 2.443 116.975 114.554 -0.036 0.000 2.985 69 T HA 0.466 4.816 4.350 -0.000 0.000 0.315 69 T C -0.596 174.079 174.700 -0.041 0.000 1.001 69 T CA -0.177 61.927 62.100 0.007 0.000 1.016 69 T CB 0.235 69.049 68.868 -0.090 0.000 0.993 69 T HN 0.479 nan 8.240 nan 0.000 0.454 70 L N 3.747 125.000 121.223 0.051 0.000 2.312 70 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 70 L C 0.905 177.683 176.870 -0.155 0.000 1.070 70 L CA -0.500 54.299 54.840 -0.069 0.000 0.805 70 L CB 0.992 43.041 42.059 -0.018 0.000 1.174 70 L HN 0.792 nan 8.230 nan 0.000 0.434 71 T N -0.191 114.133 114.554 -0.383 0.000 2.754 71 T HA 0.905 5.255 4.350 -0.000 0.000 0.296 71 T C -0.928 173.297 174.700 -0.791 0.000 1.205 71 T CA -0.632 60.992 62.100 -0.792 0.000 1.009 71 T CB 2.187 70.854 68.868 -0.334 0.000 1.368 71 T HN 0.806 nan 8.240 nan 0.000 0.509 72 A N 0.176 122.602 122.820 -0.656 0.000 2.612 72 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 72 A C -1.948 175.716 177.584 0.134 0.000 1.075 72 A CA -0.621 51.359 52.037 -0.094 0.000 0.680 72 A CB 1.888 20.838 19.000 -0.084 0.000 1.279 72 A HN 0.900 nan 8.150 nan 0.000 0.411 73 D N 1.053 121.633 120.400 0.299 0.000 2.378 73 D HA 0.346 4.986 4.640 -0.000 0.000 0.265 73 D C 0.940 177.345 176.300 0.174 0.000 1.229 73 D CA 0.173 54.296 54.000 0.204 0.000 0.914 73 D CB 0.832 41.752 40.800 0.201 0.000 1.140 73 D HN 0.344 nan 8.370 nan 0.000 0.516 74 T N 0.771 115.484 114.554 0.266 0.000 2.653 74 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 74 T C 2.013 176.740 174.700 0.045 0.000 1.035 74 T CA 2.242 64.511 62.100 0.281 0.000 1.154 74 T CB -0.231 68.792 68.868 0.259 0.000 0.862 74 T HN 0.555 nan 8.240 nan 0.000 0.441 75 S N 2.532 118.251 115.700 0.032 0.000 2.369 75 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 75 S C 2.375 176.925 174.600 -0.084 0.000 1.043 75 S CA 1.468 59.659 58.200 -0.016 0.000 1.074 75 S CB -0.899 62.300 63.200 -0.002 0.000 0.962 75 S HN 0.579 nan 8.310 nan 0.000 0.433 76 A N 0.367 123.131 122.820 -0.094 0.000 2.119 76 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 76 A C 1.507 178.886 177.584 -0.342 0.000 1.153 76 A CA 1.254 53.204 52.037 -0.145 0.000 0.692 76 A CB -0.985 17.982 19.000 -0.053 0.000 0.799 76 A HN 1.411 nan 8.150 nan 0.000 0.458 77 S N -1.336 114.003 115.700 -0.602 0.000 3.749 77 S HA -0.134 4.336 4.470 -0.000 0.000 0.348 77 S C 0.062 173.725 174.600 -1.562 0.000 1.045 77 S CA 0.848 58.182 58.200 -1.443 0.000 1.051 77 S CB -1.813 60.919 63.200 -0.780 0.000 0.898 77 S HN 0.788 nan 8.310 nan 0.000 0.472 78 T N 1.609 115.586 114.554 -0.961 0.000 2.893 78 T HA 0.776 5.126 4.350 -0.000 0.000 0.291 78 T C -0.269 174.431 174.700 0.000 0.000 1.028 78 T CA 0.114 61.971 62.100 -0.406 0.000 0.995 78 T CB 1.854 70.499 68.868 -0.372 0.000 1.051 78 T HN 0.798 nan 8.240 nan 0.000 0.470 79 A N 2.246 125.065 122.820 -0.001 0.000 2.350 79 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 79 A C -1.687 175.893 177.584 -0.006 0.000 1.118 79 A CA -0.654 51.473 52.037 0.150 0.000 0.783 79 A CB 0.799 19.990 19.000 0.319 0.000 1.236 79 A HN 0.807 nan 8.150 nan 0.000 0.457 80 Y N -0.187 120.239 120.300 0.209 0.000 2.570 80 Y HA 0.649 5.199 4.550 -0.000 0.000 0.345 80 Y C -0.077 175.624 175.900 -0.333 0.000 1.014 80 Y CA -0.934 57.164 58.100 -0.003 0.000 1.063 80 Y CB 2.432 40.824 38.460 -0.113 0.000 1.272 80 Y HN 0.613 nan 8.280 nan 0.000 0.477 81 V N 1.783 121.355 119.914 -0.570 0.000 2.569 81 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 81 V C -1.434 174.371 176.094 -0.482 0.000 1.044 81 V CA -0.389 61.447 62.300 -0.772 0.000 0.874 81 V CB 1.670 32.577 31.823 -1.526 0.000 1.002 81 V HN 0.904 nan 8.190 nan 0.000 0.424 82 E N 6.121 126.132 120.200 -0.315 0.000 2.145 82 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 82 E C -1.309 175.156 176.600 -0.225 0.000 0.906 82 E CA -0.717 55.538 56.400 -0.242 0.000 0.761 82 E CB 1.535 31.128 29.700 -0.177 0.000 1.116 82 E HN 0.794 nan 8.360 nan 0.000 0.408 83 L N 4.060 125.139 121.223 -0.241 0.000 2.264 83 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 83 L C 0.398 177.196 176.870 -0.120 0.000 1.044 83 L CA -0.638 54.087 54.840 -0.193 0.000 0.807 83 L CB 1.183 43.071 42.059 -0.285 0.000 1.192 83 L HN 0.514 nan 8.230 nan 0.000 0.425 84 S N 0.862 116.513 115.700 -0.082 0.000 2.646 84 S HA 0.287 4.757 4.470 -0.000 0.000 0.276 84 S C 0.562 175.138 174.600 -0.039 0.000 1.222 84 S CA -0.315 57.848 58.200 -0.062 0.000 1.014 84 S CB 1.507 64.671 63.200 -0.061 0.000 0.991 84 S HN 0.744 nan 8.310 nan 0.000 0.533 85 S N 1.288 116.968 115.700 -0.034 0.000 3.243 85 S HA -0.161 4.309 4.470 -0.000 0.000 0.333 85 S C 0.416 175.012 174.600 -0.006 0.000 0.913 85 S CA 0.123 58.311 58.200 -0.019 0.000 1.310 85 S CB -2.070 61.119 63.200 -0.018 0.000 0.894 85 S HN 0.703 nan 8.310 nan 0.000 0.498 86 L N 1.032 122.253 121.223 -0.003 0.000 2.529 86 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 86 L C 1.232 178.119 176.870 0.029 0.000 1.241 86 L CA 0.667 55.518 54.840 0.018 0.000 0.857 86 L CB -0.065 42.006 42.059 0.020 0.000 1.113 86 L HN 0.534 nan 8.230 nan 0.000 0.504 87 R N 0.347 120.874 120.500 0.045 0.000 2.707 87 R HA 0.190 4.530 4.340 -0.000 0.000 0.272 87 R C 0.930 177.267 176.300 0.062 0.000 1.011 87 R CA -0.042 56.084 56.100 0.044 0.000 0.893 87 R CB 1.665 31.984 30.300 0.032 0.000 1.233 87 R HN 0.768 nan 8.270 nan 0.000 0.464 88 S N 1.102 116.837 115.700 0.058 0.000 2.426 88 S HA -0.338 4.132 4.470 -0.000 0.000 0.253 88 S C 1.325 175.973 174.600 0.080 0.000 1.104 88 S CA 2.195 60.437 58.200 0.069 0.000 1.158 88 S CB -0.501 62.733 63.200 0.056 0.000 1.043 88 S HN 0.803 nan 8.310 nan 0.000 0.443 89 E N 1.774 122.015 120.200 0.068 0.000 2.393 89 E HA -0.231 4.119 4.350 -0.000 0.000 0.201 89 E C 0.588 177.253 176.600 0.108 0.000 1.025 89 E CA 1.524 57.967 56.400 0.072 0.000 0.856 89 E CB -0.516 29.214 29.700 0.050 0.000 0.771 89 E HN 0.655 nan 8.360 nan 0.000 0.526 90 D N 0.960 121.440 120.400 0.134 0.000 2.350 90 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 90 D C 0.067 176.523 176.300 0.260 0.000 1.031 90 D CA 0.284 54.418 54.000 0.224 0.000 0.861 90 D CB 0.148 41.065 40.800 0.195 0.000 0.926 90 D HN 0.018 nan 8.370 nan 0.000 0.520 91 T N 1.480 116.136 114.554 0.171 0.000 2.867 91 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 91 T C 0.224 174.995 174.700 0.119 0.000 0.989 91 T CA 0.186 62.382 62.100 0.161 0.000 1.159 91 T CB 0.730 69.675 68.868 0.127 0.000 0.928 91 T HN 0.212 nan 8.240 nan 0.000 0.538 92 A N 3.144 126.021 122.820 0.095 0.000 2.415 92 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 92 A C -1.460 176.036 177.584 -0.147 0.000 1.019 92 A CA -0.758 51.236 52.037 -0.072 0.000 0.603 92 A CB 0.647 19.510 19.000 -0.229 0.000 1.382 92 A HN 0.560 nan 8.150 nan 0.000 0.483 93 V N 1.146 120.928 119.914 -0.220 0.000 2.370 93 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 93 V C -1.176 174.709 176.094 -0.349 0.000 1.029 93 V CA -0.108 62.065 62.300 -0.212 0.000 0.870 93 V CB 0.663 32.371 31.823 -0.192 0.000 0.984 93 V HN 0.641 nan 8.190 nan 0.000 0.451 94 Y N 4.608 124.886 120.300 -0.038 0.000 2.320 94 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 94 Y C -0.231 175.686 175.900 0.029 0.000 1.055 94 Y CA -0.424 57.728 58.100 0.086 0.000 1.143 94 Y CB 1.198 39.703 38.460 0.076 0.000 1.193 94 Y HN 0.488 nan 8.280 nan 0.000 0.477 95 F N 2.656 122.857 119.950 0.419 0.000 2.482 95 F HA 0.505 5.032 4.527 -0.000 0.000 0.331 95 F C 0.021 175.951 175.800 0.217 0.000 1.115 95 F CA -1.392 56.824 58.000 0.360 0.000 0.955 95 F CB 1.062 40.334 39.000 0.452 0.000 1.136 95 F HN 0.598 nan 8.300 nan 0.000 0.452 96 c N 1.677 120.371 118.600 0.157 0.000 2.365 96 c HA 0.945 5.515 4.570 -0.000 0.000 0.349 96 c C -0.090 173.786 174.090 -0.356 0.000 1.191 96 c CA -0.432 55.549 56.329 -0.581 0.000 2.114 96 c CB 1.057 42.917 42.510 -1.084 0.000 2.367 96 c HN 0.940 nan 8.230 nan 0.000 0.530 97 T N 1.134 115.358 114.554 -0.548 0.000 2.942 97 T HA 0.465 4.815 4.350 -0.000 0.000 0.327 97 T C -1.293 173.177 174.700 -0.383 0.000 1.360 97 T CA -0.497 61.223 62.100 -0.632 0.000 1.055 97 T CB 1.260 69.268 68.868 -1.433 0.000 1.261 97 T HN 1.098 nan 8.240 nan 0.000 0.485 98 R N 2.960 123.288 120.500 -0.286 0.000 2.265 98 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 98 R C 0.086 176.267 176.300 -0.198 0.000 1.006 98 R CA 0.608 56.627 56.100 -0.134 0.000 0.880 98 R CB 0.486 30.719 30.300 -0.111 0.000 1.077 98 R HN 1.314 nan 8.270 nan 0.000 0.454 99 S N 2.293 117.949 115.700 -0.074 0.000 3.859 99 S HA -0.209 4.261 4.470 -0.000 0.000 0.678 99 S C 0.458 174.835 174.600 -0.372 0.000 1.658 99 S CA 0.007 58.126 58.200 -0.135 0.000 1.761 99 S CB -0.631 62.401 63.200 -0.280 0.000 0.350 99 S HN 0.737 nan 8.310 nan 0.000 1.312 100 L N 1.040 122.099 121.223 -0.274 0.000 2.478 100 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 100 L C 1.550 178.253 176.870 -0.279 0.000 1.140 100 L CA 1.114 55.753 54.840 -0.335 0.000 0.842 100 L CB -0.436 41.505 42.059 -0.196 0.000 0.953 100 L HN 0.774 nan 8.230 nan 0.000 0.452 101 N N 0.745 119.301 118.700 -0.239 0.000 2.801 101 N HA 0.054 4.794 4.740 -0.000 0.000 0.235 101 N C -0.192 175.198 175.510 -0.200 0.000 1.069 101 N CA -0.432 52.507 53.050 -0.184 0.000 0.946 101 N CB 0.960 39.351 38.487 -0.161 0.000 1.212 101 N HN 0.004 nan 8.380 nan 0.000 0.509 102 M N 3.223 122.717 119.600 -0.177 0.000 3.588 102 M HA 0.068 4.548 4.480 -0.000 0.000 0.197 102 M C 1.340 177.663 176.300 0.039 0.000 1.623 102 M CA -0.061 55.144 55.300 -0.159 0.000 1.718 102 M CB -0.200 32.363 32.600 -0.061 0.000 1.187 102 M HN 0.599 nan 8.290 nan 0.000 0.541 103 A N 0.785 123.554 122.820 -0.084 0.000 1.898 103 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 103 A C 0.207 177.663 177.584 -0.213 0.000 1.183 103 A CA 1.009 52.935 52.037 -0.185 0.000 0.622 103 A CB -0.016 18.787 19.000 -0.329 0.000 0.824 103 A HN 0.525 nan 8.150 nan 0.000 0.444 104 Y N -2.132 118.168 120.300 0.001 0.000 2.360 104 Y HA 0.479 5.028 4.550 -0.000 0.000 0.337 104 Y C -0.476 175.477 175.900 0.087 0.000 1.039 104 Y CA -0.843 57.300 58.100 0.071 0.000 1.109 104 Y CB 1.009 39.436 38.460 -0.055 0.000 1.201 104 Y HN 0.334 nan 8.280 nan 0.000 0.458 105 W N 0.466 121.818 121.300 0.087 0.000 2.850 105 W HA 0.712 5.372 4.660 -0.000 0.000 0.349 105 W C 0.349 176.946 176.519 0.130 0.000 1.133 105 W CA -1.308 56.070 57.345 0.055 0.000 1.117 105 W CB 0.832 30.256 29.460 -0.060 0.000 1.442 105 W HN 0.649 nan 8.180 nan 0.000 0.575 106 G N 0.096 109.164 108.800 0.446 0.000 2.543 106 G HA2 0.383 4.343 3.960 -0.000 0.000 0.290 106 G HA3 0.383 4.343 3.960 -0.000 0.000 0.290 106 G C -0.099 175.085 174.900 0.473 0.000 1.310 106 G CA -0.408 44.901 45.100 0.348 0.000 1.025 106 G HN 0.473 nan 8.290 nan 0.000 0.502 107 Q N -1.143 118.843 119.800 0.310 0.000 2.356 107 Q HA 0.437 4.777 4.340 -0.000 0.000 0.205 107 Q C 0.929 177.018 176.000 0.149 0.000 0.901 107 Q CA 0.224 56.201 55.803 0.291 0.000 0.938 107 Q CB 0.298 29.131 28.738 0.157 0.000 1.081 107 Q HN 1.417 nan 8.270 nan 0.000 0.517 108 G N -0.040 108.715 108.800 -0.075 0.000 2.777 108 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 108 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 108 G C -0.669 174.079 174.900 -0.253 0.000 1.177 108 G CA -0.419 44.290 45.100 -0.653 0.000 0.775 108 G HN 0.104 nan 8.290 nan 0.000 0.613 109 T N 2.218 116.676 114.554 -0.161 0.000 2.792 109 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 109 T C 0.009 174.710 174.700 0.002 0.000 0.990 109 T CA -0.485 61.602 62.100 -0.021 0.000 0.960 109 T CB 1.672 70.581 68.868 0.068 0.000 0.939 109 T HN 1.155 nan 8.240 nan 0.000 0.439 110 L N 5.755 126.976 121.223 -0.002 0.000 2.282 110 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 110 L C -0.584 176.330 176.870 0.072 0.000 1.075 110 L CA -0.331 54.524 54.840 0.025 0.000 0.839 110 L CB 0.020 42.077 42.059 -0.004 0.000 1.219 110 L HN 0.419 nan 8.230 nan 0.000 0.434 111 V N 4.594 124.605 119.914 0.162 0.000 2.455 111 V HA 0.334 4.454 4.120 -0.000 0.000 0.273 111 V C 0.461 176.637 176.094 0.137 0.000 1.045 111 V CA -0.203 62.190 62.300 0.155 0.000 0.976 111 V CB 1.015 32.974 31.823 0.225 0.000 0.993 111 V HN 0.827 nan 8.190 nan 0.000 0.475 112 T N 4.742 119.355 114.554 0.098 0.000 2.893 112 T HA 0.346 4.696 4.350 -0.000 0.000 0.324 112 T C -0.177 174.604 174.700 0.135 0.000 1.082 112 T CA -0.424 61.747 62.100 0.119 0.000 0.983 112 T CB 0.938 69.865 68.868 0.098 0.000 1.005 112 T HN 0.401 nan 8.240 nan 0.000 0.475 113 V N 2.928 122.921 119.914 0.130 0.000 2.479 113 V HA 0.615 4.735 4.120 -0.000 0.000 0.281 113 V C 0.593 176.761 176.094 0.124 0.000 1.031 113 V CA -0.223 62.143 62.300 0.109 0.000 1.038 113 V CB 0.327 32.206 31.823 0.093 0.000 0.981 113 V HN 0.913 nan 8.190 nan 0.000 0.478 114 S N 2.591 118.363 115.700 0.119 0.000 2.595 114 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 114 S C 0.699 175.342 174.600 0.071 0.000 1.145 114 S CA 0.063 58.330 58.200 0.112 0.000 0.825 114 S CB 1.774 65.101 63.200 0.212 0.000 1.107 114 S HN 1.114 nan 8.310 nan 0.000 0.461 115 S N 1.906 117.617 115.700 0.019 0.000 2.486 115 S HA 0.448 4.918 4.470 -0.000 0.000 0.220 115 S C 1.105 175.692 174.600 -0.022 0.000 1.011 115 S CA 0.490 58.689 58.200 -0.001 0.000 0.921 115 S CB -0.622 62.566 63.200 -0.020 0.000 0.785 115 S HN 1.462 nan 8.310 nan 0.000 0.517 116 A N 2.532 125.300 122.820 -0.088 0.000 2.583 116 A HA 0.438 4.758 4.320 -0.000 0.000 0.231 116 A C 0.712 178.296 177.584 0.001 0.000 1.065 116 A CA 0.347 52.265 52.037 -0.199 0.000 0.760 116 A CB -0.216 18.355 19.000 -0.716 0.000 1.001 116 A HN 0.898 nan 8.150 nan 0.000 0.509 117 S N 0.599 116.299 115.700 0.001 0.000 2.608 117 S HA 0.619 5.089 4.470 -0.000 0.000 0.291 117 S C 0.251 175.008 174.600 0.262 0.000 1.146 117 S CA 0.041 58.310 58.200 0.115 0.000 1.043 117 S CB 1.047 64.283 63.200 0.060 0.000 1.037 117 S HN 1.646 nan 8.310 nan 0.000 0.520 118 T N -0.294 114.419 114.554 0.266 0.000 2.932 118 T HA 0.308 4.658 4.350 -0.000 0.000 0.312 118 T C -0.365 174.508 174.700 0.288 0.000 1.071 118 T CA -0.445 61.850 62.100 0.325 0.000 1.128 118 T CB 0.162 69.142 68.868 0.185 0.000 0.984 118 T HN 0.792 nan 8.240 nan 0.000 0.549 119 K N 1.577 122.196 120.400 0.364 0.000 2.535 119 K HA 0.484 4.804 4.320 -0.000 0.000 0.250 119 K C 0.323 177.093 176.600 0.283 0.000 0.948 119 K CA -0.755 55.688 56.287 0.259 0.000 0.796 119 K CB 1.729 34.340 32.500 0.187 0.000 1.216 119 K HN 0.977 nan 8.250 nan 0.000 0.432 120 G N 4.030 112.966 108.800 0.226 0.000 2.544 120 G HA2 0.215 4.175 3.960 -0.000 0.000 0.242 120 G HA3 0.215 4.175 3.960 -0.000 0.000 0.242 120 G C -2.409 172.550 174.900 0.098 0.000 1.247 120 G CA -0.678 44.545 45.100 0.206 0.000 0.840 120 G HN 0.388 nan 8.290 nan 0.000 0.578 121 P HA 0.321 nan 4.420 nan 0.000 0.285 121 P C -0.544 176.701 177.300 -0.091 0.000 1.269 121 P CA -0.514 62.583 63.100 -0.004 0.000 0.844 121 P CB 1.902 33.489 31.700 -0.189 0.000 1.094 122 S N 0.158 115.769 115.700 -0.148 0.000 2.541 122 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 122 S C -0.235 174.006 174.600 -0.597 0.000 1.196 122 S CA -0.551 57.416 58.200 -0.390 0.000 1.062 122 S CB 0.695 63.633 63.200 -0.438 0.000 1.009 122 S HN 0.205 nan 8.310 nan 0.000 0.502 123 V N 4.610 124.120 119.914 -0.674 0.000 2.349 123 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 123 V C -1.141 174.662 176.094 -0.485 0.000 1.014 123 V CA -0.545 61.460 62.300 -0.492 0.000 0.826 123 V CB 0.181 31.849 31.823 -0.258 0.000 1.009 123 V HN 0.696 nan 8.190 nan 0.000 0.431 124 F N 5.582 125.546 119.950 0.023 0.000 2.450 124 F HA 0.760 5.287 4.527 -0.000 0.000 0.328 124 F C -2.286 173.543 175.800 0.049 0.000 1.068 124 F CA -3.010 55.010 58.000 0.033 0.000 1.007 124 F CB 1.135 40.156 39.000 0.035 0.000 1.251 124 F HN 0.256 nan 8.300 nan 0.000 0.492 125 P HA 0.443 nan 4.420 nan 0.000 0.293 125 P C -1.111 176.290 177.300 0.167 0.000 1.291 125 P CA -0.461 62.755 63.100 0.194 0.000 0.867 125 P CB 1.234 33.031 31.700 0.161 0.000 1.074 126 L N 1.719 123.042 121.223 0.167 0.000 2.356 126 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 126 L C 0.400 177.327 176.870 0.094 0.000 1.029 126 L CA -0.770 54.142 54.840 0.120 0.000 0.897 126 L CB 0.774 42.911 42.059 0.129 0.000 1.256 126 L HN 0.380 nan 8.230 nan 0.000 0.444 127 A N 5.261 128.123 122.820 0.070 0.000 2.371 127 A HA 0.630 4.950 4.320 -0.000 0.000 0.257 127 A C -2.139 175.456 177.584 0.018 0.000 1.089 127 A CA -1.113 50.954 52.037 0.050 0.000 0.794 127 A CB -0.136 18.894 19.000 0.050 0.000 1.029 127 A HN 0.413 nan 8.150 nan 0.000 0.488 128 P HA 0.014 nan 4.420 nan 0.000 0.268 128 P C 0.828 178.122 177.300 -0.010 0.000 1.204 128 P CA 0.138 63.222 63.100 -0.025 0.000 0.768 128 P CB 1.130 32.804 31.700 -0.044 0.000 0.842 129 S N 2.171 117.863 115.700 -0.014 0.000 2.407 129 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 129 S C 0.834 175.432 174.600 -0.004 0.000 1.036 129 S CA 1.679 59.875 58.200 -0.007 0.000 1.013 129 S CB -0.479 62.715 63.200 -0.010 0.000 0.820 129 S HN 0.938 nan 8.310 nan 0.000 0.476 130 S N -1.325 114.371 115.700 -0.006 0.000 3.447 130 S HA -0.021 4.449 4.470 -0.000 0.000 0.518 130 S C -0.993 173.605 174.600 -0.003 0.000 0.881 130 S CA -0.498 57.702 58.200 0.000 0.000 1.232 130 S CB -0.620 62.583 63.200 0.005 0.000 1.163 130 S HN 0.371 nan 8.310 nan 0.000 0.547 131 K N 1.651 122.053 120.400 0.004 0.000 2.416 131 K HA 0.635 4.955 4.320 -0.000 0.000 0.283 131 K C 0.920 177.521 176.600 0.000 0.000 1.037 131 K CA 1.201 57.491 56.287 0.004 0.000 0.995 131 K CB -0.247 32.259 32.500 0.010 0.000 0.938 131 K HN 1.197 nan 8.250 nan 0.000 0.475 132 S N 2.266 117.965 115.700 -0.002 0.000 3.155 132 S HA -0.202 4.268 4.470 -0.000 0.000 0.356 132 S C 0.431 175.029 174.600 -0.004 0.000 1.181 132 S CA 1.703 59.901 58.200 -0.004 0.000 1.001 132 S CB -1.274 61.925 63.200 -0.001 0.000 0.944 132 S HN 0.785 nan 8.310 nan 0.000 0.597 133 T N -0.040 114.511 114.554 -0.005 0.000 3.324 133 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 133 T C 1.153 175.848 174.700 -0.008 0.000 1.059 133 T CA 0.582 62.679 62.100 -0.005 0.000 0.951 133 T CB 0.033 68.899 68.868 -0.004 0.000 1.030 133 T HN 0.454 nan 8.240 nan 0.000 0.576 134 S N -0.831 114.863 115.700 -0.010 0.000 2.784 134 S HA 0.540 5.010 4.470 -0.000 0.000 0.266 134 S C 1.394 175.987 174.600 -0.012 0.000 1.079 134 S CA 0.025 58.217 58.200 -0.014 0.000 0.989 134 S CB 1.166 64.353 63.200 -0.022 0.000 0.926 134 S HN 0.627 nan 8.310 nan 0.000 0.497 135 G N 1.307 110.101 108.800 -0.010 0.000 2.344 135 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.215 135 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.215 135 G C 0.739 175.635 174.900 -0.008 0.000 1.293 135 G CA 0.173 45.268 45.100 -0.008 0.000 1.305 135 G HN 0.672 nan 8.290 nan 0.000 0.484 136 G N 0.054 108.848 108.800 -0.009 0.000 2.673 136 G HA2 0.501 4.461 3.960 -0.000 0.000 0.208 136 G HA3 0.501 4.461 3.960 -0.000 0.000 0.208 136 G C 0.761 175.652 174.900 -0.014 0.000 1.128 136 G CA 2.128 47.223 45.100 -0.009 0.000 0.805 136 G HN 1.816 nan 8.290 nan 0.000 0.526 137 T N -2.172 112.370 114.554 -0.022 0.000 2.900 137 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 137 T C -0.693 173.980 174.700 -0.045 0.000 1.044 137 T CA -0.199 61.879 62.100 -0.036 0.000 0.995 137 T CB 2.494 71.339 68.868 -0.038 0.000 1.072 137 T HN 0.549 nan 8.240 nan 0.000 0.473 138 A N 1.193 123.971 122.820 -0.071 0.000 2.430 138 A HA 1.004 5.324 4.320 -0.000 0.000 0.300 138 A C -0.380 177.136 177.584 -0.113 0.000 1.124 138 A CA -0.904 51.087 52.037 -0.077 0.000 0.766 138 A CB 1.313 20.269 19.000 -0.073 0.000 1.328 138 A HN 1.625 nan 8.150 nan 0.000 0.424 139 A N 0.553 123.317 122.820 -0.093 0.000 2.331 139 A HA 0.736 5.056 4.320 -0.000 0.000 0.320 139 A C -0.452 177.064 177.584 -0.114 0.000 1.138 139 A CA -0.419 51.554 52.037 -0.107 0.000 0.790 139 A CB 0.340 19.313 19.000 -0.046 0.000 1.206 139 A HN 1.885 nan 8.150 nan 0.000 0.470 140 L N 0.379 121.494 121.223 -0.180 0.000 2.359 140 L HA 1.094 5.434 4.340 -0.000 0.000 0.256 140 L C -0.090 176.709 176.870 -0.118 0.000 1.026 140 L CA -0.561 54.197 54.840 -0.138 0.000 0.828 140 L CB 2.118 44.053 42.059 -0.207 0.000 1.406 140 L HN 1.102 nan 8.230 nan 0.000 0.413 141 G N -0.578 108.276 108.800 0.090 0.000 2.428 141 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 141 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 141 G C -2.125 173.071 174.900 0.492 0.000 1.303 141 G CA -0.478 44.825 45.100 0.339 0.000 0.825 141 G HN 0.783 nan 8.290 nan 0.000 0.484 142 c N -0.242 118.655 118.600 0.495 0.000 2.498 142 c HA 0.719 5.289 4.570 -0.000 0.000 0.316 142 c C -0.520 173.682 174.090 0.187 0.000 1.209 142 c CA -0.559 55.920 56.329 0.250 0.000 1.518 142 c CB 0.653 43.189 42.510 0.043 0.000 2.147 142 c HN 0.805 nan 8.230 nan 0.000 0.483 143 L N 5.389 126.710 121.223 0.163 0.000 2.277 143 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 143 L C -0.609 176.322 176.870 0.102 0.000 1.028 143 L CA 0.152 55.089 54.840 0.163 0.000 0.835 143 L CB 0.896 43.087 42.059 0.219 0.000 1.215 143 L HN 0.458 nan 8.230 nan 0.000 0.425 144 V N 6.009 125.953 119.914 0.050 0.000 2.339 144 V HA 0.352 4.472 4.120 -0.000 0.000 0.261 144 V C 0.480 176.631 176.094 0.094 0.000 1.058 144 V CA -0.362 61.914 62.300 -0.040 0.000 0.897 144 V CB 0.324 32.063 31.823 -0.140 0.000 1.052 144 V HN 0.797 nan 8.190 nan 0.000 0.480 145 K N 2.638 123.095 120.400 0.096 0.000 2.185 145 K HA 0.325 4.645 4.320 -0.000 0.000 0.240 145 K C -0.276 176.463 176.600 0.230 0.000 0.983 145 K CA -0.761 55.657 56.287 0.219 0.000 0.873 145 K CB 0.915 33.593 32.500 0.296 0.000 1.118 145 K HN 0.615 nan 8.250 nan 0.000 0.441 146 D N 1.956 122.474 120.400 0.197 0.000 3.091 146 D HA -0.239 4.401 4.640 -0.000 0.000 0.215 146 D C -1.176 175.195 176.300 0.119 0.000 1.214 146 D CA 1.352 55.416 54.000 0.106 0.000 0.870 146 D CB -0.966 39.892 40.800 0.095 0.000 0.874 146 D HN 0.435 nan 8.370 nan 0.000 0.393 147 Y N -0.862 119.449 120.300 0.018 0.000 2.609 147 Y HA 0.795 5.345 4.550 -0.000 0.000 0.342 147 Y C -1.326 174.634 175.900 0.099 0.000 1.058 147 Y CA -1.898 56.165 58.100 -0.062 0.000 1.055 147 Y CB 1.523 39.774 38.460 -0.349 0.000 1.292 147 Y HN -0.007 nan 8.280 nan 0.000 0.476 148 F N 3.083 122.981 119.950 -0.088 0.000 2.672 148 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 148 F C -3.185 172.817 175.800 0.336 0.000 1.113 148 F CA -1.785 56.236 58.000 0.034 0.000 0.996 148 F CB 2.479 41.425 39.000 -0.091 0.000 1.286 148 F HN 0.475 nan 8.300 nan 0.000 0.441 149 P HA 0.245 nan 4.420 nan 0.000 0.304 149 P C -1.036 176.209 177.300 -0.092 0.000 1.310 149 P CA -0.339 61.980 63.100 -1.302 0.000 0.796 149 P CB 1.329 32.142 31.700 -1.478 0.000 1.297 150 E N 0.563 120.752 120.200 -0.019 0.000 2.436 150 E HA 0.110 4.460 4.350 -0.000 0.000 0.262 150 E C -1.823 174.821 176.600 0.074 0.000 1.063 150 E CA -0.374 56.059 56.400 0.056 0.000 0.944 150 E CB -0.137 29.465 29.700 -0.163 0.000 0.950 150 E HN 0.422 nan 8.360 nan 0.000 0.444 151 P HA 0.355 nan 4.420 nan 0.000 0.294 151 P C -1.251 176.167 177.300 0.197 0.000 1.297 151 P CA -0.622 62.569 63.100 0.152 0.000 1.025 151 P CB 2.054 33.781 31.700 0.046 0.000 1.457 152 V N -0.902 119.048 119.914 0.060 0.000 3.103 152 V HA 0.799 4.919 4.120 -0.000 0.000 0.318 152 V C -0.991 175.064 176.094 -0.065 0.000 1.114 152 V CA -0.548 61.711 62.300 -0.069 0.000 1.020 152 V CB 1.929 33.474 31.823 -0.464 0.000 1.085 152 V HN 0.836 nan 8.190 nan 0.000 0.446 153 T N 3.346 117.855 114.554 -0.075 0.000 2.965 153 T HA 0.620 4.970 4.350 -0.000 0.000 0.306 153 T C -1.156 173.492 174.700 -0.086 0.000 0.991 153 T CA -0.377 61.690 62.100 -0.055 0.000 1.001 153 T CB 0.688 69.538 68.868 -0.031 0.000 0.984 153 T HN 0.686 nan 8.240 nan 0.000 0.446 154 V N 4.683 124.547 119.914 -0.082 0.000 2.612 154 V HA 0.907 5.027 4.120 -0.000 0.000 0.301 154 V C 0.335 176.362 176.094 -0.111 0.000 1.046 154 V CA -0.578 61.640 62.300 -0.137 0.000 0.946 154 V CB 1.672 33.417 31.823 -0.130 0.000 1.003 154 V HN 1.116 nan 8.190 nan 0.000 0.459 155 S N 2.302 117.875 115.700 -0.211 0.000 2.570 155 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 155 S C -1.854 172.591 174.600 -0.259 0.000 1.149 155 S CA -0.858 57.280 58.200 -0.104 0.000 0.837 155 S CB 1.317 64.495 63.200 -0.038 0.000 1.124 155 S HN 0.506 nan 8.310 nan 0.000 0.465 156 W N 1.262 122.577 121.300 0.026 0.000 2.570 156 W HA 0.548 5.208 4.660 -0.000 0.000 0.337 156 W C 0.325 176.866 176.519 0.037 0.000 1.067 156 W CA -0.218 57.155 57.345 0.046 0.000 1.229 156 W CB 0.682 30.183 29.460 0.069 0.000 1.355 156 W HN 0.828 nan 8.180 nan 0.000 0.555 157 N N 1.774 120.628 118.700 0.257 0.000 2.702 157 N HA -0.241 4.499 4.740 -0.000 0.000 0.261 157 N C -0.016 175.539 175.510 0.076 0.000 0.965 157 N CA 1.731 54.864 53.050 0.139 0.000 0.795 157 N CB -1.408 37.159 38.487 0.132 0.000 0.909 157 N HN 0.547 nan 8.380 nan 0.000 0.546 158 S N -2.387 113.336 115.700 0.037 0.000 3.559 158 S HA -0.143 4.327 4.470 -0.000 0.000 0.369 158 S C 1.408 176.027 174.600 0.031 0.000 0.987 158 S CA 1.757 59.966 58.200 0.015 0.000 1.187 158 S CB -1.598 61.606 63.200 0.006 0.000 0.914 158 S HN 1.330 nan 8.310 nan 0.000 0.480 159 G N -0.502 108.330 108.800 0.053 0.000 2.225 159 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.254 159 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.254 159 G C 0.968 175.905 174.900 0.061 0.000 0.988 159 G CA 0.996 46.129 45.100 0.055 0.000 0.625 159 G HN 1.646 nan 8.290 nan 0.000 0.527 160 A N -0.089 122.770 122.820 0.065 0.000 1.825 160 A HA 0.488 4.808 4.320 -0.000 0.000 0.214 160 A C 1.352 178.981 177.584 0.075 0.000 1.206 160 A CA 1.612 53.682 52.037 0.055 0.000 0.609 160 A CB -0.321 18.705 19.000 0.043 0.000 0.851 160 A HN 1.205 nan 8.150 nan 0.000 0.445 161 L N 1.281 122.577 121.223 0.123 0.000 2.500 161 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 161 L C 1.059 178.010 176.870 0.135 0.000 1.149 161 L CA 1.610 56.535 54.840 0.142 0.000 0.897 161 L CB 0.691 42.895 42.059 0.243 0.000 1.178 161 L HN 0.574 nan 8.230 nan 0.000 0.473 162 T N -1.378 113.214 114.554 0.062 0.000 3.236 162 T HA 0.105 4.455 4.350 -0.000 0.000 0.265 162 T C 0.765 175.448 174.700 -0.029 0.000 0.912 162 T CA 0.087 62.209 62.100 0.037 0.000 0.946 162 T CB -0.159 68.727 68.868 0.030 0.000 1.241 162 T HN 0.384 nan 8.240 nan 0.000 0.513 163 S N 1.416 117.094 115.700 -0.035 0.000 2.509 163 S HA 0.435 4.905 4.470 -0.000 0.000 0.287 163 S C 1.457 175.984 174.600 -0.122 0.000 1.248 163 S CA 0.851 59.010 58.200 -0.068 0.000 1.089 163 S CB -0.596 62.579 63.200 -0.041 0.000 0.900 163 S HN 1.376 nan 8.310 nan 0.000 0.496 164 G N 3.255 111.944 108.800 -0.185 0.000 2.160 164 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.244 164 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.244 164 G C 0.004 174.682 174.900 -0.369 0.000 1.022 164 G CA 0.085 45.026 45.100 -0.265 0.000 0.741 164 G HN 0.797 nan 8.290 nan 0.000 0.508 165 V N 1.159 120.854 119.914 -0.365 0.000 2.716 165 V HA 0.693 4.813 4.120 -0.000 0.000 0.304 165 V C 0.123 175.972 176.094 -0.407 0.000 1.053 165 V CA -0.707 61.422 62.300 -0.286 0.000 0.984 165 V CB 1.736 33.521 31.823 -0.063 0.000 1.021 165 V HN 0.394 nan 8.190 nan 0.000 0.467 166 H N 1.518 120.570 119.070 -0.031 0.000 3.162 166 H HA 0.266 4.822 4.556 -0.000 0.000 0.309 166 H C -0.651 174.650 175.328 -0.045 0.000 1.156 166 H CA -0.438 55.535 56.048 -0.126 0.000 1.586 166 H CB 1.574 31.171 29.762 -0.274 0.000 1.740 166 H HN 0.528 nan 8.280 nan 0.000 0.525 167 T N 4.671 119.294 114.554 0.116 0.000 2.727 167 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 167 T C 0.624 175.387 174.700 0.106 0.000 0.942 167 T CA -0.351 61.855 62.100 0.177 0.000 0.997 167 T CB -0.211 68.745 68.868 0.146 0.000 0.917 167 T HN 0.134 nan 8.240 nan 0.000 0.487 168 F N 5.219 125.237 119.950 0.113 0.000 2.496 168 F HA 0.273 4.799 4.527 -0.000 0.000 0.344 168 F C -1.176 174.663 175.800 0.065 0.000 1.155 168 F CA -1.913 56.133 58.000 0.076 0.000 1.302 168 F CB 0.029 39.069 39.000 0.067 0.000 1.159 168 F HN 0.349 nan 8.300 nan 0.000 0.595 169 P HA 0.189 nan 4.420 nan 0.000 0.271 169 P C -0.929 176.460 177.300 0.148 0.000 1.218 169 P CA -0.348 62.836 63.100 0.140 0.000 0.780 169 P CB 0.757 32.518 31.700 0.101 0.000 0.901 170 A N 2.852 125.728 122.820 0.093 0.000 2.406 170 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 170 A C -0.053 177.589 177.584 0.097 0.000 1.082 170 A CA -0.131 51.969 52.037 0.105 0.000 0.786 170 A CB 0.046 19.071 19.000 0.042 0.000 1.029 170 A HN 0.397 nan 8.150 nan 0.000 0.495 171 V N 1.818 121.840 119.914 0.180 0.000 2.588 171 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 171 V C -0.307 175.981 176.094 0.325 0.000 1.042 171 V CA -0.453 61.966 62.300 0.199 0.000 0.877 171 V CB 1.564 33.467 31.823 0.134 0.000 0.996 171 V HN 0.811 nan 8.190 nan 0.000 0.425 172 L N 4.741 126.160 121.223 0.326 0.000 2.278 172 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 172 L C 0.409 177.313 176.870 0.057 0.000 1.072 172 L CA 0.250 55.211 54.840 0.203 0.000 0.819 172 L CB 0.822 42.995 42.059 0.190 0.000 1.176 172 L HN 0.715 nan 8.230 nan 0.000 0.435 173 Q N 2.044 121.837 119.800 -0.012 0.000 2.317 173 Q HA 0.176 4.516 4.340 -0.000 0.000 0.229 173 Q C 1.282 177.253 176.000 -0.049 0.000 0.984 173 Q CA 0.108 55.900 55.803 -0.018 0.000 0.911 173 Q CB 1.071 29.797 28.738 -0.020 0.000 1.217 173 Q HN 0.817 nan 8.270 nan 0.000 0.501 174 S N -0.035 115.645 115.700 -0.033 0.000 2.400 174 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 174 S C 1.964 176.526 174.600 -0.064 0.000 1.025 174 S CA 1.337 59.513 58.200 -0.041 0.000 0.993 174 S CB -0.540 62.643 63.200 -0.028 0.000 0.808 174 S HN 0.739 nan 8.310 nan 0.000 0.478 175 S N 1.811 117.471 115.700 -0.066 0.000 2.374 175 S HA 0.128 4.598 4.470 -0.000 0.000 0.227 175 S C 1.882 176.404 174.600 -0.130 0.000 1.037 175 S CA 1.451 59.602 58.200 -0.081 0.000 1.024 175 S CB -1.142 62.019 63.200 -0.066 0.000 0.861 175 S HN 1.521 nan 8.310 nan 0.000 0.456 176 G N 0.019 108.718 108.800 -0.170 0.000 2.229 176 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.189 176 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.189 176 G C -0.145 174.532 174.900 -0.372 0.000 1.000 176 G CA -0.050 44.894 45.100 -0.261 0.000 0.663 176 G HN 0.517 nan 8.290 nan 0.000 0.493 177 L N 0.229 121.279 121.223 -0.288 0.000 2.332 177 L HA 0.702 5.041 4.340 -0.000 0.000 0.269 177 L C 0.335 176.996 176.870 -0.349 0.000 1.016 177 L CA -1.591 53.065 54.840 -0.308 0.000 0.809 177 L CB 1.116 43.080 42.059 -0.158 0.000 1.280 177 L HN 0.122 nan 8.230 nan 0.000 0.447 178 Y N -0.106 120.014 120.300 -0.300 0.000 2.335 178 Y HA 0.452 5.002 4.550 -0.000 0.000 0.323 178 Y C 0.478 176.211 175.900 -0.277 0.000 1.224 178 Y CA -0.067 57.802 58.100 -0.385 0.000 1.241 178 Y CB 1.930 39.979 38.460 -0.685 0.000 1.235 178 Y HN 0.472 nan 8.280 nan 0.000 0.492 179 S N 2.692 118.540 115.700 0.246 0.000 2.556 179 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 179 S C -1.986 172.803 174.600 0.314 0.000 1.135 179 S CA -0.635 57.762 58.200 0.329 0.000 0.858 179 S CB 1.052 64.368 63.200 0.194 0.000 1.114 179 S HN 0.594 nan 8.310 nan 0.000 0.468 180 L N 0.542 121.931 121.223 0.276 0.000 2.710 180 L HA 0.873 5.213 4.340 -0.000 0.000 0.260 180 L C -1.137 175.827 176.870 0.157 0.000 0.993 180 L CA -0.455 54.506 54.840 0.201 0.000 0.877 180 L CB 1.285 43.473 42.059 0.214 0.000 1.461 180 L HN 0.447 nan 8.230 nan 0.000 0.413 181 S N 0.493 116.295 115.700 0.169 0.000 2.513 181 S HA 0.800 5.270 4.470 -0.000 0.000 0.299 181 S C -0.803 174.009 174.600 0.352 0.000 1.087 181 S CA -0.563 57.752 58.200 0.191 0.000 1.012 181 S CB 1.635 64.874 63.200 0.064 0.000 1.044 181 S HN 0.786 nan 8.310 nan 0.000 0.485 182 S N 2.323 118.231 115.700 0.348 0.000 2.640 182 S HA 0.614 5.084 4.470 -0.000 0.000 0.320 182 S C -0.406 174.523 174.600 0.549 0.000 1.097 182 S CA -0.636 57.843 58.200 0.465 0.000 1.092 182 S CB 0.098 63.558 63.200 0.432 0.000 0.988 182 S HN 0.621 nan 8.310 nan 0.000 0.470 183 V N 2.941 123.109 119.914 0.423 0.000 2.850 183 V HA 0.977 5.097 4.120 -0.000 0.000 0.315 183 V C -0.259 175.795 176.094 -0.066 0.000 1.064 183 V CA -0.653 61.770 62.300 0.205 0.000 0.979 183 V CB 1.589 33.573 31.823 0.268 0.000 1.039 183 V HN 0.559 nan 8.190 nan 0.000 0.452 184 V N 2.331 122.047 119.914 -0.331 0.000 2.932 184 V HA 0.751 4.871 4.120 -0.000 0.000 0.307 184 V C -0.110 175.778 176.094 -0.342 0.000 1.147 184 V CA 0.373 62.401 62.300 -0.453 0.000 0.951 184 V CB 2.806 34.091 31.823 -0.897 0.000 1.031 184 V HN 1.383 nan 8.190 nan 0.000 0.426 185 T N 3.320 117.730 114.554 -0.240 0.000 2.829 185 T HA 0.806 5.156 4.350 -0.000 0.000 0.282 185 T C -0.456 174.123 174.700 -0.202 0.000 0.990 185 T CA -0.309 61.680 62.100 -0.186 0.000 1.028 185 T CB 1.381 70.192 68.868 -0.096 0.000 0.951 185 T HN 1.560 nan 8.240 nan 0.000 0.460 186 V N -0.567 119.217 119.914 -0.216 0.000 3.114 186 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 186 V C -3.384 172.647 176.094 -0.106 0.000 1.168 186 V CA -3.214 58.984 62.300 -0.171 0.000 1.015 186 V CB 1.997 33.628 31.823 -0.321 0.000 1.050 186 V HN 0.618 nan 8.190 nan 0.000 0.433 187 P HA 0.308 nan 4.420 nan 0.000 0.271 187 P C 0.802 178.099 177.300 -0.005 0.000 1.226 187 P CA 0.291 63.383 63.100 -0.014 0.000 0.765 187 P CB 1.212 32.918 31.700 0.010 0.000 0.835 188 S N 1.273 116.965 115.700 -0.014 0.000 2.441 188 S HA -0.178 4.292 4.470 -0.000 0.000 0.242 188 S C 1.772 176.383 174.600 0.018 0.000 1.018 188 S CA 1.722 59.919 58.200 -0.006 0.000 0.988 188 S CB -0.586 62.610 63.200 -0.007 0.000 0.778 188 S HN 0.505 nan 8.310 nan 0.000 0.498 189 S N 1.976 117.690 115.700 0.023 0.000 2.348 189 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 189 S C 2.330 176.962 174.600 0.053 0.000 1.033 189 S CA 1.478 59.697 58.200 0.032 0.000 1.010 189 S CB -0.516 62.699 63.200 0.026 0.000 0.891 189 S HN 0.770 nan 8.310 nan 0.000 0.442 190 S N 1.594 117.342 115.700 0.080 0.000 2.387 190 S HA 0.060 4.530 4.470 -0.000 0.000 0.226 190 S C 0.736 175.451 174.600 0.191 0.000 1.026 190 S CA 0.014 58.293 58.200 0.131 0.000 0.972 190 S CB -0.724 62.596 63.200 0.199 0.000 0.814 190 S HN 0.306 nan 8.310 nan 0.000 0.477 191 L N 3.064 124.385 121.223 0.162 0.000 2.737 191 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 191 L C 1.239 178.180 176.870 0.118 0.000 1.179 191 L CA 1.322 56.248 54.840 0.143 0.000 0.970 191 L CB -0.646 41.430 42.059 0.029 0.000 1.268 191 L HN 0.516 nan 8.230 nan 0.000 0.485 192 G N 2.403 111.288 108.800 0.143 0.000 2.349 192 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.213 192 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.213 192 G C 0.950 175.893 174.900 0.071 0.000 1.044 192 G CA 0.347 45.501 45.100 0.090 0.000 0.633 192 G HN 0.588 nan 8.290 nan 0.000 0.506 193 T N -0.041 114.554 114.554 0.068 0.000 3.033 193 T HA 0.281 4.631 4.350 -0.000 0.000 0.248 193 T C 0.901 175.604 174.700 0.005 0.000 1.040 193 T CA 1.741 63.862 62.100 0.034 0.000 1.133 193 T CB 0.087 68.971 68.868 0.028 0.000 0.895 193 T HN 0.470 nan 8.240 nan 0.000 0.465 194 Q N 2.684 122.483 119.800 -0.001 0.000 2.257 194 Q HA 0.340 4.680 4.340 -0.000 0.000 0.255 194 Q C -0.577 175.255 176.000 -0.279 0.000 0.920 194 Q CA -0.383 55.322 55.803 -0.164 0.000 0.927 194 Q CB 0.970 29.568 28.738 -0.233 0.000 1.229 194 Q HN 0.301 nan 8.270 nan 0.000 0.433 195 T N 1.736 116.116 114.554 -0.289 0.000 2.897 195 T HA 0.483 4.833 4.350 -0.000 0.000 0.294 195 T C -0.676 173.803 174.700 -0.368 0.000 1.004 195 T CA -0.312 61.680 62.100 -0.181 0.000 1.106 195 T CB 0.353 69.186 68.868 -0.059 0.000 0.949 195 T HN 0.451 nan 8.240 nan 0.000 0.520 196 Y N 1.275 121.647 120.300 0.120 0.000 2.338 196 Y HA 0.625 5.175 4.550 -0.000 0.000 0.333 196 Y C -0.121 175.946 175.900 0.278 0.000 0.968 196 Y CA -1.270 56.955 58.100 0.210 0.000 1.123 196 Y CB 1.430 39.988 38.460 0.164 0.000 1.165 196 Y HN 0.585 nan 8.280 nan 0.000 0.452 197 I N 3.723 124.532 120.570 0.398 0.000 2.533 197 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 197 I C -0.779 175.325 176.117 -0.021 0.000 1.056 197 I CA -0.891 60.518 61.300 0.181 0.000 1.057 197 I CB 1.610 39.650 38.000 0.066 0.000 1.240 197 I HN 0.682 nan 8.210 nan 0.000 0.423 198 c N 2.939 121.277 118.600 -0.436 0.000 2.329 198 c HA 0.633 5.202 4.570 -0.000 0.000 0.329 198 c C -0.359 173.425 174.090 -0.510 0.000 1.275 198 c CA -0.805 54.906 56.329 -1.030 0.000 1.726 198 c CB -0.284 41.213 42.510 -1.688 0.000 2.291 198 c HN 0.824 nan 8.230 nan 0.000 0.514 199 N N 2.523 120.972 118.700 -0.418 0.000 2.457 199 N HA 0.551 5.291 4.740 -0.000 0.000 0.250 199 N C -0.899 174.467 175.510 -0.240 0.000 0.982 199 N CA -0.467 52.438 53.050 -0.242 0.000 0.941 199 N CB 1.628 40.023 38.487 -0.154 0.000 1.120 199 N HN 0.639 nan 8.380 nan 0.000 0.505 200 V N 2.033 121.824 119.914 -0.204 0.000 2.435 200 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 200 V C -0.322 175.697 176.094 -0.125 0.000 1.030 200 V CA -0.732 61.458 62.300 -0.183 0.000 0.881 200 V CB 1.350 33.051 31.823 -0.204 0.000 0.983 200 V HN 0.684 nan 8.190 nan 0.000 0.445 201 N N 1.891 120.531 118.700 -0.101 0.000 2.352 201 N HA 0.308 5.048 4.740 -0.000 0.000 0.291 201 N C -0.946 174.562 175.510 -0.002 0.000 1.040 201 N CA -0.516 52.504 53.050 -0.051 0.000 0.864 201 N CB 1.313 39.773 38.487 -0.045 0.000 1.440 201 N HN 0.819 nan 8.380 nan 0.000 0.483 202 H N 4.264 123.275 119.070 -0.098 0.000 2.539 202 H HA 0.227 4.783 4.556 -0.000 0.000 0.247 202 H C 0.336 175.648 175.328 -0.027 0.000 1.363 202 H CA -0.347 55.657 56.048 -0.074 0.000 1.371 202 H CB 0.636 30.361 29.762 -0.062 0.000 1.438 202 H HN 0.561 nan 8.280 nan 0.000 0.523 203 K N 2.173 122.483 120.400 -0.150 0.000 2.089 203 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 203 K C -1.042 175.389 176.600 -0.282 0.000 1.048 203 K CA 1.370 57.554 56.287 -0.171 0.000 0.926 203 K CB -0.952 31.487 32.500 -0.103 0.000 0.714 203 K HN 0.475 nan 8.250 nan 0.000 0.448 204 P HA -0.172 nan 4.420 nan 0.000 0.217 204 P C 1.012 178.142 177.300 -0.283 0.000 1.151 204 P CA 1.774 64.625 63.100 -0.415 0.000 0.849 204 P CB 0.023 31.403 31.700 -0.534 0.000 0.787 205 S N -3.090 112.406 115.700 -0.339 0.000 2.588 205 S HA 0.204 4.674 4.470 -0.000 0.000 0.245 205 S C 0.247 174.840 174.600 -0.012 0.000 1.021 205 S CA -0.609 57.568 58.200 -0.038 0.000 1.006 205 S CB -1.288 62.016 63.200 0.173 0.000 0.830 205 S HN -0.027 nan 8.310 nan 0.000 0.468 206 N N 2.029 120.688 118.700 -0.067 0.000 2.701 206 N HA -0.162 4.578 4.740 -0.000 0.000 0.257 206 N C -0.268 175.241 175.510 -0.001 0.000 0.969 206 N CA 1.573 54.603 53.050 -0.034 0.000 0.786 206 N CB -1.605 36.868 38.487 -0.024 0.000 0.917 206 N HN 0.786 nan 8.380 nan 0.000 0.541 207 T N -1.662 112.905 114.554 0.022 0.000 2.792 207 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 207 T C -0.381 174.325 174.700 0.010 0.000 0.990 207 T CA -0.775 61.344 62.100 0.032 0.000 0.960 207 T CB 1.254 70.166 68.868 0.074 0.000 0.939 207 T HN 0.098 nan 8.240 nan 0.000 0.439 208 K N 3.248 123.640 120.400 -0.014 0.000 2.316 208 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 208 K C -1.187 175.385 176.600 -0.048 0.000 0.934 208 K CA -0.953 55.313 56.287 -0.034 0.000 0.802 208 K CB 2.549 35.029 32.500 -0.033 0.000 1.171 208 K HN 0.480 nan 8.250 nan 0.000 0.426 209 V N 0.935 120.806 119.914 -0.073 0.000 3.160 209 V HA 0.319 4.439 4.120 -0.000 0.000 0.310 209 V C -0.998 175.039 176.094 -0.096 0.000 1.181 209 V CA -0.696 61.554 62.300 -0.082 0.000 1.047 209 V CB 2.363 34.122 31.823 -0.106 0.000 1.068 209 V HN 0.804 nan 8.190 nan 0.000 0.441 210 D N 1.010 121.358 120.400 -0.086 0.000 3.007 210 D HA 0.154 4.794 4.640 -0.000 0.000 0.363 210 D C -0.192 176.063 176.300 -0.074 0.000 1.474 210 D CA -0.464 53.482 54.000 -0.091 0.000 0.767 210 D CB 0.814 41.579 40.800 -0.059 0.000 1.227 210 D HN 0.418 nan 8.370 nan 0.000 0.471 211 K N 1.940 122.291 120.400 -0.082 0.000 2.473 211 K HA -0.097 4.223 4.320 -0.000 0.000 0.277 211 K C 0.091 176.691 176.600 -0.000 0.000 1.052 211 K CA 0.276 56.542 56.287 -0.035 0.000 1.114 211 K CB 0.375 32.853 32.500 -0.037 0.000 0.869 211 K HN -0.092 nan 8.250 nan 0.000 0.481 212 K N 4.619 125.049 120.400 0.049 0.000 2.253 212 K HA 0.187 4.507 4.320 -0.000 0.000 0.277 212 K C -1.105 175.584 176.600 0.148 0.000 1.053 212 K CA -0.745 55.607 56.287 0.107 0.000 0.892 212 K CB 0.849 33.403 32.500 0.090 0.000 1.102 212 K HN 0.358 nan 8.250 nan 0.000 0.469 213 V N 6.207 126.258 119.914 0.228 0.000 2.405 213 V HA 0.027 4.147 4.120 -0.000 0.000 0.264 213 V C 0.339 176.548 176.094 0.193 0.000 1.048 213 V CA -0.231 62.200 62.300 0.219 0.000 0.966 213 V CB 0.230 32.226 31.823 0.289 0.000 1.015 213 V HN 0.845 nan 8.190 nan 0.000 0.477 214 E N 7.843 128.127 120.200 0.140 0.000 2.250 214 E HA 0.488 4.838 4.350 -0.000 0.000 0.265 214 E C -2.542 174.113 176.600 0.091 0.000 1.033 214 E CA -2.417 54.054 56.400 0.117 0.000 0.888 214 E CB 1.175 30.930 29.700 0.092 0.000 1.151 214 E HN 0.386 nan 8.360 nan 0.000 0.412 215 P HA 0.104 nan 4.420 nan 0.000 0.241 215 P C -0.784 176.542 177.300 0.044 0.000 1.780 215 P CA -0.098 63.034 63.100 0.053 0.000 1.111 215 P CB 0.178 31.909 31.700 0.053 0.000 1.852 216 K N 0.322 120.748 120.400 0.042 0.000 1.662 216 K HA -0.177 4.143 4.320 -0.000 0.000 0.637 216 K C -0.074 176.547 176.600 0.036 0.000 1.779 216 K CA 0.892 57.200 56.287 0.035 0.000 1.097 216 K CB -1.728 30.786 32.500 0.025 0.000 1.876 216 K HN 0.459 nan 8.250 nan 0.000 0.629 217 S N 0.053 115.771 115.700 0.029 0.000 2.705 217 S HA 0.303 4.773 4.470 -0.000 0.000 0.163 217 S C -0.830 173.783 174.600 0.022 0.000 0.785 217 S CA -0.206 58.011 58.200 0.029 0.000 0.990 217 S CB -0.546 62.675 63.200 0.034 0.000 1.526 217 S HN 0.816 nan 8.310 nan 0.000 0.434 240 P HA 0.171 nan 4.420 nan 0.000 0.267 240 P C -0.841 176.594 177.300 0.226 0.000 1.200 240 P CA -0.140 63.132 63.100 0.288 0.000 0.772 240 P CB 0.673 32.492 31.700 0.199 0.000 0.855 241 R N 1.776 122.449 120.500 0.288 0.000 2.502 241 R HA 0.171 4.511 4.340 -0.000 0.000 0.298 241 R C -0.338 176.029 176.300 0.112 0.000 1.018 241 R CA -0.727 55.477 56.100 0.173 0.000 0.899 241 R CB 1.770 32.165 30.300 0.159 0.000 1.181 241 R HN 0.550 nan 8.270 nan 0.000 0.444 242 E N 5.860 126.099 120.200 0.066 0.000 2.498 242 E HA 0.028 4.378 4.350 -0.000 0.000 0.252 242 E C -1.849 174.728 176.600 -0.038 0.000 1.025 242 E CA -1.163 55.241 56.400 0.006 0.000 0.938 242 E CB 0.589 30.304 29.700 0.024 0.000 0.947 242 E HN 0.179 nan 8.360 nan 0.000 0.478 243 P HA -0.003 nan 4.420 nan 0.000 0.271 243 P C -0.985 176.245 177.300 -0.115 0.000 1.218 243 P CA -0.106 62.957 63.100 -0.063 0.000 0.780 243 P CB 0.915 32.471 31.700 -0.239 0.000 0.901 244 Q N 1.327 121.052 119.800 -0.125 0.000 2.241 244 Q HA 0.411 4.751 4.340 -0.000 0.000 0.254 244 Q C -0.506 175.185 176.000 -0.515 0.000 0.917 244 Q CA -0.736 54.875 55.803 -0.320 0.000 0.919 244 Q CB 1.705 30.261 28.738 -0.303 0.000 1.237 244 Q HN 0.229 nan 8.270 nan 0.000 0.434 245 V N 4.322 123.859 119.914 -0.627 0.000 2.326 245 V HA 0.330 4.450 4.120 -0.000 0.000 0.281 245 V C -1.167 174.589 176.094 -0.563 0.000 1.015 245 V CA -0.743 61.246 62.300 -0.518 0.000 0.823 245 V CB 0.237 31.862 31.823 -0.329 0.000 1.009 245 V HN 0.544 nan 8.190 nan 0.000 0.436 246 Y N 2.075 122.363 120.300 -0.019 0.000 2.377 246 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 246 Y C 0.817 176.742 175.900 0.041 0.000 1.011 246 Y CA -1.253 56.856 58.100 0.015 0.000 1.093 246 Y CB 2.026 40.504 38.460 0.030 0.000 1.201 246 Y HN 0.647 nan 8.280 nan 0.000 0.455 247 T N 2.035 116.722 114.554 0.222 0.000 2.824 247 T HA 0.839 5.189 4.350 -0.000 0.000 0.280 247 T C -0.746 174.075 174.700 0.202 0.000 0.995 247 T CA -0.804 61.419 62.100 0.204 0.000 1.009 247 T CB 0.671 69.662 68.868 0.205 0.000 0.955 247 T HN 0.484 nan 8.240 nan 0.000 0.452 248 L N 4.059 125.392 121.223 0.184 0.000 2.362 248 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 248 L C -2.190 174.698 176.870 0.030 0.000 1.002 248 L CA -2.588 52.322 54.840 0.116 0.000 0.818 248 L CB 2.311 44.435 42.059 0.109 0.000 1.298 248 L HN 0.460 nan 8.230 nan 0.000 0.420 249 P HA 0.421 nan 4.420 nan 0.000 0.293 249 P C -2.773 174.395 177.300 -0.221 0.000 1.304 249 P CA -1.879 61.131 63.100 -0.151 0.000 0.767 249 P CB -0.151 31.607 31.700 0.097 0.000 1.247 250 P HA 0.117 nan 4.420 nan 0.000 0.278 250 P C -0.009 177.221 177.300 -0.115 0.000 1.238 250 P CA -0.070 62.872 63.100 -0.263 0.000 0.794 250 P CB 0.197 31.681 31.700 -0.360 0.000 0.955 251 S N 1.849 117.494 115.700 -0.091 0.000 2.525 251 S HA -0.014 4.456 4.470 -0.000 0.000 0.285 251 S C 1.547 176.128 174.600 -0.031 0.000 1.283 251 S CA -0.282 57.889 58.200 -0.049 0.000 1.072 251 S CB -0.175 62.995 63.200 -0.050 0.000 0.867 251 S HN 0.396 nan 8.310 nan 0.000 0.492 252 R N 3.851 124.347 120.500 -0.007 0.000 2.204 252 R HA -0.162 4.178 4.340 -0.000 0.000 0.253 252 R C 1.111 177.411 176.300 -0.001 0.000 1.172 252 R CA 2.544 58.648 56.100 0.007 0.000 0.994 252 R CB -0.336 29.972 30.300 0.014 0.000 0.874 252 R HN 0.728 nan 8.270 nan 0.000 0.462 253 D N -0.359 120.034 120.400 -0.012 0.000 2.194 253 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 253 D C 1.508 177.797 176.300 -0.019 0.000 0.964 253 D CA 1.359 55.351 54.000 -0.013 0.000 0.846 253 D CB -0.127 40.663 40.800 -0.016 0.000 0.962 253 D HN 0.626 nan 8.370 nan 0.000 0.490 254 E N 1.139 121.320 120.200 -0.032 0.000 2.338 254 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 254 E C 1.612 178.193 176.600 -0.032 0.000 1.007 254 E CA 0.309 56.684 56.400 -0.043 0.000 0.849 254 E CB -0.269 29.389 29.700 -0.070 0.000 0.774 254 E HN 0.208 nan 8.360 nan 0.000 0.506 255 L N 1.628 122.843 121.223 -0.013 0.000 2.711 255 L HA 0.009 4.349 4.340 -0.000 0.000 0.242 255 L C 1.812 178.689 176.870 0.012 0.000 1.153 255 L CA 0.988 55.834 54.840 0.011 0.000 0.898 255 L CB -0.503 41.579 42.059 0.040 0.000 1.044 255 L HN 0.367 nan 8.230 nan 0.000 0.437 256 T N -4.791 109.763 114.554 0.000 0.000 3.051 256 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 256 T C 0.977 175.676 174.700 -0.001 0.000 1.085 256 T CA -0.142 61.959 62.100 0.001 0.000 1.109 256 T CB 0.208 69.075 68.868 -0.003 0.000 0.921 256 T HN -0.067 nan 8.240 nan 0.000 0.488 257 K N 2.882 123.277 120.400 -0.007 0.000 2.174 257 K HA 0.382 4.702 4.320 -0.000 0.000 0.275 257 K C -0.434 176.163 176.600 -0.004 0.000 1.015 257 K CA -0.560 55.721 56.287 -0.010 0.000 0.933 257 K CB 0.603 33.089 32.500 -0.023 0.000 1.025 257 K HN 0.186 nan 8.250 nan 0.000 0.463 258 N N 2.298 120.998 118.700 -0.001 0.000 2.530 258 N HA 0.015 4.755 4.740 -0.000 0.000 0.273 258 N C -0.334 175.175 175.510 -0.002 0.000 1.173 258 N CA 0.137 53.191 53.050 0.007 0.000 0.967 258 N CB 0.494 38.986 38.487 0.008 0.000 1.109 258 N HN 0.412 nan 8.380 nan 0.000 0.453 259 Q N -0.806 118.995 119.800 0.001 0.000 2.334 259 Q HA -0.139 4.201 4.340 -0.000 0.000 0.295 259 Q C -1.138 174.828 176.000 -0.056 0.000 1.179 259 Q CA -0.098 55.693 55.803 -0.020 0.000 0.704 259 Q CB -0.717 28.009 28.738 -0.020 0.000 0.828 259 Q HN 0.506 nan 8.270 nan 0.000 0.317 260 V N -0.112 119.745 119.914 -0.095 0.000 3.284 260 V HA 0.976 5.096 4.120 -0.000 0.000 0.309 260 V C 0.029 175.972 176.094 -0.251 0.000 1.190 260 V CA -0.041 62.158 62.300 -0.169 0.000 1.038 260 V CB 2.312 34.008 31.823 -0.212 0.000 1.198 260 V HN 0.638 nan 8.190 nan 0.000 0.465 261 S N 1.041 116.554 115.700 -0.310 0.000 2.532 261 S HA 0.765 5.235 4.470 -0.000 0.000 0.299 261 S C -0.763 173.567 174.600 -0.450 0.000 1.105 261 S CA -0.595 57.406 58.200 -0.332 0.000 1.018 261 S CB 1.117 64.192 63.200 -0.209 0.000 1.021 261 S HN 0.690 nan 8.310 nan 0.000 0.483 262 L N 2.962 123.867 121.223 -0.531 0.000 2.282 262 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 262 L C -0.043 176.684 176.870 -0.238 0.000 1.033 262 L CA -0.439 54.076 54.840 -0.542 0.000 0.807 262 L CB 1.325 42.908 42.059 -0.794 0.000 1.209 262 L HN 0.619 nan 8.230 nan 0.000 0.423 263 T N 0.775 115.348 114.554 0.031 0.000 2.895 263 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 263 T C -0.655 174.322 174.700 0.461 0.000 1.014 263 T CA -0.490 61.771 62.100 0.269 0.000 1.037 263 T CB 1.959 70.941 68.868 0.189 0.000 1.006 263 T HN 0.654 nan 8.240 nan 0.000 0.468 264 c N 4.376 123.260 118.600 0.473 0.000 2.381 264 c HA 0.722 5.291 4.570 -0.000 0.000 0.328 264 c C -0.948 173.245 174.090 0.172 0.000 1.190 264 c CA -0.935 55.517 56.329 0.204 0.000 1.369 264 c CB -0.753 41.652 42.510 -0.175 0.000 2.029 264 c HN 0.874 nan 8.230 nan 0.000 0.448 265 L N 8.292 129.586 121.223 0.119 0.000 2.265 265 L HA 0.778 5.118 4.340 -0.000 0.000 0.289 265 L C -0.668 176.139 176.870 -0.105 0.000 1.033 265 L CA 0.086 54.892 54.840 -0.058 0.000 0.814 265 L CB 1.417 43.504 42.059 0.045 0.000 1.203 265 L HN 0.561 nan 8.230 nan 0.000 0.423 266 V N 4.820 124.674 119.914 -0.101 0.000 2.378 266 V HA 0.644 4.764 4.120 -0.000 0.000 0.288 266 V C -0.199 175.994 176.094 0.166 0.000 1.016 266 V CA -0.678 61.600 62.300 -0.036 0.000 0.840 266 V CB 0.768 32.542 31.823 -0.083 0.000 0.994 266 V HN 0.863 nan 8.190 nan 0.000 0.431 267 K N 2.129 122.597 120.400 0.113 0.000 2.444 267 K HA 0.861 5.181 4.320 -0.000 0.000 0.252 267 K C 0.506 177.158 176.600 0.087 0.000 0.993 267 K CA -0.423 55.938 56.287 0.124 0.000 0.847 267 K CB 2.008 34.541 32.500 0.055 0.000 1.340 267 K HN 1.199 nan 8.250 nan 0.000 0.446 268 G N 0.950 109.745 108.800 -0.008 0.000 2.273 268 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 268 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 268 G C -0.489 174.435 174.900 0.039 0.000 1.047 268 G CA 0.796 45.889 45.100 -0.012 0.000 0.869 268 G HN 0.649 nan 8.290 nan 0.000 0.502 269 F N -1.698 118.268 119.950 0.028 0.000 2.523 269 F HA 0.905 5.432 4.527 -0.000 0.000 0.329 269 F C -0.475 175.446 175.800 0.200 0.000 1.061 269 F CA -3.168 54.796 58.000 -0.059 0.000 0.967 269 F CB 1.459 40.236 39.000 -0.371 0.000 1.218 269 F HN 0.213 nan 8.300 nan 0.000 0.480 270 Y N 2.213 122.714 120.300 0.335 0.000 2.474 270 Y HA 0.472 5.021 4.550 -0.000 0.000 0.326 270 Y C -3.013 173.148 175.900 0.434 0.000 1.160 270 Y CA -2.301 56.036 58.100 0.396 0.000 1.056 270 Y CB 2.331 40.941 38.460 0.249 0.000 1.330 270 Y HN 0.571 nan 8.280 nan 0.000 0.447 271 P HA 0.069 nan 4.420 nan 0.000 0.274 271 P C 0.176 177.377 177.300 -0.165 0.000 1.246 271 P CA 0.060 62.836 63.100 -0.539 0.000 0.795 271 P CB 1.151 32.611 31.700 -0.400 0.000 1.006 272 S N -1.369 113.976 115.700 -0.592 0.000 2.723 272 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 272 S C 0.257 174.719 174.600 -0.230 0.000 0.967 272 S CA 0.082 57.882 58.200 -0.666 0.000 0.958 272 S CB -1.005 61.290 63.200 -1.510 0.000 0.778 272 S HN 0.343 nan 8.310 nan 0.000 0.537 273 D N 1.498 121.810 120.400 -0.146 0.000 2.317 273 D HA 0.572 5.212 4.640 -0.000 0.000 0.234 273 D C -0.353 175.873 176.300 -0.123 0.000 1.112 273 D CA -0.088 53.827 54.000 -0.142 0.000 0.840 273 D CB 1.424 42.125 40.800 -0.166 0.000 1.078 273 D HN 0.372 nan 8.370 nan 0.000 0.486 274 I N 0.165 120.647 120.570 -0.145 0.000 3.021 274 I HA 0.529 4.699 4.170 -0.000 0.000 0.305 274 I C -1.872 174.151 176.117 -0.157 0.000 1.434 274 I CA -0.705 60.477 61.300 -0.197 0.000 0.969 274 I CB 2.064 39.783 38.000 -0.467 0.000 1.328 274 I HN 0.386 nan 8.210 nan 0.000 0.486 275 A N 4.902 127.633 122.820 -0.149 0.000 2.359 275 A HA 0.778 5.098 4.320 -0.000 0.000 0.303 275 A C -1.822 175.680 177.584 -0.137 0.000 1.066 275 A CA -0.428 51.548 52.037 -0.100 0.000 0.730 275 A CB 1.575 20.548 19.000 -0.046 0.000 1.211 275 A HN 0.363 nan 8.150 nan 0.000 0.439 276 V N 2.943 122.766 119.914 -0.151 0.000 2.531 276 V HA 0.679 4.799 4.120 -0.000 0.000 0.301 276 V C -0.392 175.520 176.094 -0.303 0.000 1.034 276 V CA -0.413 61.734 62.300 -0.254 0.000 0.865 276 V CB 1.537 33.181 31.823 -0.300 0.000 0.995 276 V HN 1.042 nan 8.190 nan 0.000 0.424 277 E N 3.345 123.343 120.200 -0.337 0.000 2.343 277 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 277 E C -1.797 174.654 176.600 -0.249 0.000 0.910 277 E CA -0.897 55.335 56.400 -0.279 0.000 0.757 277 E CB 1.695 31.438 29.700 0.072 0.000 1.218 277 E HN 0.448 nan 8.360 nan 0.000 0.435 278 W N 1.424 122.663 121.300 -0.102 0.000 2.225 278 W HA 0.458 5.118 4.660 -0.000 0.000 0.377 278 W C -0.002 176.609 176.519 0.153 0.000 1.418 278 W CA 0.084 57.470 57.345 0.069 0.000 1.562 278 W CB 0.817 30.369 29.460 0.153 0.000 1.297 278 W HN 0.708 nan 8.180 nan 0.000 0.686 279 E N -1.511 118.967 120.200 0.463 0.000 2.584 279 E HA 0.258 4.608 4.350 -0.000 0.000 0.295 279 E C -0.535 176.160 176.600 0.159 0.000 1.109 279 E CA -0.478 56.075 56.400 0.255 0.000 0.900 279 E CB 0.903 30.710 29.700 0.178 0.000 1.195 279 E HN 0.283 nan 8.360 nan 0.000 0.433 280 S N 3.054 118.748 115.700 -0.010 0.000 2.500 280 S HA 0.147 4.617 4.470 -0.000 0.000 0.174 280 S C 0.827 175.354 174.600 -0.123 0.000 0.857 280 S CA 0.406 58.463 58.200 -0.240 0.000 0.905 280 S CB -0.762 62.176 63.200 -0.436 0.000 0.819 280 S HN 0.588 nan 8.310 nan 0.000 0.557 281 N N 1.007 119.645 118.700 -0.104 0.000 2.370 281 N HA 0.298 5.038 4.740 -0.000 0.000 0.265 281 N C 1.719 177.223 175.510 -0.010 0.000 1.338 281 N CA 0.235 53.256 53.050 -0.049 0.000 0.913 281 N CB -0.424 38.036 38.487 -0.044 0.000 1.094 281 N HN 0.473 nan 8.380 nan 0.000 0.438 282 G N -0.145 108.653 108.800 -0.003 0.000 2.421 282 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 282 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 282 G C 0.496 175.407 174.900 0.017 0.000 1.143 282 G CA 0.457 45.563 45.100 0.010 0.000 0.784 282 G HN 0.402 nan 8.290 nan 0.000 0.541 283 Q N 0.750 120.556 119.800 0.010 0.000 2.373 283 Q HA 0.212 4.552 4.340 -0.000 0.000 0.255 283 Q C -2.532 173.494 176.000 0.044 0.000 0.980 283 Q CA -1.523 54.292 55.803 0.021 0.000 0.882 283 Q CB 0.903 29.646 28.738 0.009 0.000 1.249 283 Q HN 0.118 nan 8.270 nan 0.000 0.438 284 P HA 0.104 nan 4.420 nan 0.000 0.292 284 P C -0.833 176.554 177.300 0.146 0.000 1.287 284 P CA -0.306 62.872 63.100 0.130 0.000 0.800 284 P CB 0.901 32.678 31.700 0.128 0.000 0.945 285 E N 1.968 122.301 120.200 0.222 0.000 2.373 285 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 285 E C 0.483 177.217 176.600 0.224 0.000 1.073 285 E CA 0.184 56.710 56.400 0.210 0.000 0.894 285 E CB 0.825 30.685 29.700 0.266 0.000 1.008 285 E HN 0.443 nan 8.360 nan 0.000 0.420 286 N N 0.932 119.680 118.700 0.080 0.000 2.516 286 N HA -0.030 4.710 4.740 -0.000 0.000 0.197 286 N C 0.199 175.557 175.510 -0.253 0.000 1.064 286 N CA -0.118 52.881 53.050 -0.086 0.000 0.866 286 N CB 0.421 38.866 38.487 -0.069 0.000 1.255 286 N HN 0.355 nan 8.380 nan 0.000 0.447 287 N N 1.115 119.754 118.700 -0.102 0.000 2.605 287 N HA -0.025 4.715 4.740 -0.000 0.000 0.282 287 N C -1.436 174.044 175.510 -0.049 0.000 1.206 287 N CA 0.233 53.221 53.050 -0.104 0.000 1.074 287 N CB -0.126 38.334 38.487 -0.046 0.000 1.434 287 N HN 0.306 nan 8.380 nan 0.000 0.506 288 Y N -0.064 120.240 120.300 0.007 0.000 2.689 288 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 288 Y C -1.512 174.433 175.900 0.075 0.000 1.190 288 Y CA -1.332 56.775 58.100 0.011 0.000 1.063 288 Y CB 1.164 39.664 38.460 0.067 0.000 1.294 288 Y HN -0.167 nan 8.280 nan 0.000 0.466 289 K N 1.146 121.852 120.400 0.510 0.000 2.525 289 K HA 0.473 4.793 4.320 -0.000 0.000 0.254 289 K C -1.606 175.192 176.600 0.330 0.000 0.934 289 K CA -0.713 55.794 56.287 0.366 0.000 0.802 289 K CB 2.266 34.874 32.500 0.180 0.000 1.295 289 K HN 0.911 nan 8.250 nan 0.000 0.433 290 T N 1.094 115.809 114.554 0.268 0.000 2.888 290 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 290 T C 0.008 174.791 174.700 0.139 0.000 1.017 290 T CA -0.564 61.641 62.100 0.176 0.000 1.022 290 T CB 1.515 70.448 68.868 0.108 0.000 1.013 290 T HN 0.649 nan 8.240 nan 0.000 0.465 291 T N 0.746 115.378 114.554 0.130 0.000 2.929 291 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 291 T C -2.680 172.050 174.700 0.050 0.000 1.014 291 T CA -2.187 59.971 62.100 0.098 0.000 1.051 291 T CB 0.953 69.896 68.868 0.125 0.000 1.028 291 T HN 0.305 nan 8.240 nan 0.000 0.485 292 P HA 0.186 nan 4.420 nan 0.000 0.265 292 P C -2.396 174.880 177.300 -0.041 0.000 1.193 292 P CA -1.034 62.064 63.100 -0.003 0.000 0.765 292 P CB -0.507 31.192 31.700 -0.001 0.000 0.823 293 P HA -0.034 nan 4.420 nan 0.000 0.266 293 P C -0.554 176.702 177.300 -0.074 0.000 1.193 293 P CA 0.358 63.429 63.100 -0.047 0.000 0.770 293 P CB 0.427 32.094 31.700 -0.055 0.000 0.836 294 V N 3.530 123.285 119.914 -0.264 0.000 2.588 294 V HA 0.152 4.272 4.120 -0.000 0.000 0.304 294 V C 0.299 176.315 176.094 -0.130 0.000 1.042 294 V CA -1.079 61.061 62.300 -0.267 0.000 0.877 294 V CB 1.729 33.164 31.823 -0.646 0.000 0.996 294 V HN 0.424 nan 8.190 nan 0.000 0.425 295 L N 4.263 125.451 121.223 -0.059 0.000 2.477 295 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 295 L C 0.174 176.976 176.870 -0.113 0.000 1.157 295 L CA 0.876 55.472 54.840 -0.406 0.000 0.889 295 L CB 0.083 41.958 42.059 -0.307 0.000 1.158 295 L HN 0.663 nan 8.230 nan 0.000 0.473 296 D N 1.673 121.997 120.400 -0.127 0.000 2.348 296 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 296 D C 0.988 177.243 176.300 -0.075 0.000 1.110 296 D CA 0.458 54.470 54.000 0.019 0.000 0.967 296 D CB 1.816 42.626 40.800 0.017 0.000 1.139 296 D HN 0.696 nan 8.370 nan 0.000 0.466 297 S N 0.476 116.143 115.700 -0.054 0.000 2.571 297 S HA -0.182 4.288 4.470 -0.000 0.000 0.245 297 S C 0.860 175.416 174.600 -0.073 0.000 0.976 297 S CA 0.985 59.150 58.200 -0.059 0.000 0.954 297 S CB -0.073 63.096 63.200 -0.052 0.000 0.756 297 S HN 0.573 nan 8.310 nan 0.000 0.535 298 D N -0.652 119.695 120.400 -0.090 0.000 2.431 298 D HA 0.238 4.878 4.640 -0.000 0.000 0.213 298 D C 1.302 177.534 176.300 -0.113 0.000 1.130 298 D CA 0.509 54.456 54.000 -0.088 0.000 0.834 298 D CB -0.104 40.652 40.800 -0.074 0.000 0.985 298 D HN 0.520 nan 8.370 nan 0.000 0.504 299 G N 0.514 109.221 108.800 -0.154 0.000 2.194 299 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 299 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 299 G C 0.360 175.134 174.900 -0.210 0.000 0.987 299 G CA 0.444 45.434 45.100 -0.184 0.000 0.635 299 G HN 0.861 nan 8.290 nan 0.000 0.520 300 S N -0.530 115.048 115.700 -0.204 0.000 2.747 300 S HA 0.887 5.357 4.470 -0.000 0.000 0.300 300 S C -0.232 174.127 174.600 -0.402 0.000 1.121 300 S CA -0.808 57.309 58.200 -0.139 0.000 0.995 300 S CB 1.924 65.090 63.200 -0.057 0.000 1.113 300 S HN 0.465 nan 8.310 nan 0.000 0.547 301 F N 0.484 120.182 119.950 -0.421 0.000 2.541 301 F HA 0.777 5.304 4.527 -0.000 0.000 0.331 301 F C -0.106 175.177 175.800 -0.860 0.000 1.057 301 F CA -1.022 56.605 58.000 -0.622 0.000 0.975 301 F CB 1.668 40.213 39.000 -0.760 0.000 1.246 301 F HN 0.771 nan 8.300 nan 0.000 0.484 302 F N 1.006 120.738 119.950 -0.364 0.000 2.662 302 F HA 0.895 5.422 4.527 -0.000 0.000 0.312 302 F C -1.944 173.856 175.800 0.000 0.000 1.113 302 F CA -1.538 56.338 58.000 -0.207 0.000 0.951 302 F CB 1.634 40.528 39.000 -0.176 0.000 1.344 302 F HN 0.450 nan 8.300 nan 0.000 0.462 303 L N -0.185 121.036 121.223 -0.004 0.000 2.775 303 L HA 0.709 5.049 4.340 -0.000 0.000 0.263 303 L C -2.408 174.425 176.870 -0.062 0.000 1.017 303 L CA -1.099 53.706 54.840 -0.059 0.000 0.891 303 L CB 1.785 43.877 42.059 0.055 0.000 1.482 303 L HN 0.785 nan 8.230 nan 0.000 0.410 304 Y N -0.249 120.147 120.300 0.159 0.000 2.446 304 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 304 Y C 0.085 176.067 175.900 0.137 0.000 0.984 304 Y CA -0.444 57.755 58.100 0.165 0.000 1.058 304 Y CB 2.542 41.109 38.460 0.178 0.000 1.220 304 Y HN 0.801 nan 8.280 nan 0.000 0.455 305 S N 2.625 118.528 115.700 0.337 0.000 2.500 305 S HA 0.442 4.912 4.470 -0.000 0.000 0.301 305 S C -1.157 173.709 174.600 0.442 0.000 1.092 305 S CA -0.856 57.541 58.200 0.328 0.000 1.030 305 S CB 0.750 64.079 63.200 0.216 0.000 1.031 305 S HN 0.634 nan 8.310 nan 0.000 0.483 306 K N 4.919 125.511 120.400 0.320 0.000 2.530 306 K HA 0.342 4.662 4.320 -0.000 0.000 0.230 306 K C -1.047 175.531 176.600 -0.037 0.000 1.002 306 K CA -0.689 55.677 56.287 0.131 0.000 1.014 306 K CB 0.507 33.050 32.500 0.071 0.000 1.286 306 K HN 0.561 nan 8.250 nan 0.000 0.480 307 L N 3.679 124.638 121.223 -0.440 0.000 2.369 307 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 307 L C -0.747 175.881 176.870 -0.403 0.000 1.108 307 L CA 0.839 55.285 54.840 -0.657 0.000 0.852 307 L CB 0.923 42.004 42.059 -1.629 0.000 1.169 307 L HN 0.425 nan 8.230 nan 0.000 0.452 308 T N 5.995 120.427 114.554 -0.203 0.000 2.744 308 T HA 0.578 4.928 4.350 -0.000 0.000 0.291 308 T C -0.182 174.455 174.700 -0.106 0.000 0.957 308 T CA -0.157 61.849 62.100 -0.157 0.000 1.002 308 T CB 0.876 69.690 68.868 -0.089 0.000 0.919 308 T HN 0.613 nan 8.240 nan 0.000 0.468 309 V N 0.541 120.386 119.914 -0.114 0.000 3.126 309 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 309 V C -0.586 175.510 176.094 0.004 0.000 1.138 309 V CA -1.245 61.051 62.300 -0.007 0.000 1.034 309 V CB 1.998 33.853 31.823 0.054 0.000 1.075 309 V HN 0.504 nan 8.190 nan 0.000 0.442 310 D N 1.518 121.956 120.400 0.063 0.000 2.382 310 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 310 D C 0.895 177.248 176.300 0.088 0.000 1.120 310 D CA -0.019 54.016 54.000 0.058 0.000 0.890 310 D CB 1.592 42.432 40.800 0.067 0.000 1.201 310 D HN 0.733 nan 8.370 nan 0.000 0.433 311 K N 0.966 121.407 120.400 0.068 0.000 2.211 311 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 311 K C 1.168 177.856 176.600 0.148 0.000 1.047 311 K CA 0.932 57.283 56.287 0.107 0.000 0.935 311 K CB 0.147 32.688 32.500 0.068 0.000 0.728 311 K HN 0.314 nan 8.250 nan 0.000 0.452 312 S N -0.059 115.707 115.700 0.109 0.000 2.470 312 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 312 S C 1.784 176.450 174.600 0.111 0.000 1.006 312 S CA 0.349 58.604 58.200 0.092 0.000 0.934 312 S CB 0.068 63.305 63.200 0.062 0.000 0.778 312 S HN 0.297 nan 8.310 nan 0.000 0.517 313 R N 0.333 120.932 120.500 0.166 0.000 2.127 313 R HA 0.090 4.430 4.340 -0.000 0.000 0.217 313 R C 2.036 178.505 176.300 0.281 0.000 1.074 313 R CA 0.772 57.003 56.100 0.218 0.000 0.991 313 R CB -0.178 30.290 30.300 0.280 0.000 0.895 313 R HN 0.645 nan 8.270 nan 0.000 0.450 314 W N 1.379 122.716 121.300 0.062 0.000 2.354 314 W HA -0.218 4.442 4.660 -0.000 0.000 0.315 314 W C 0.989 177.519 176.519 0.020 0.000 1.206 314 W CA 1.258 58.582 57.345 -0.034 0.000 1.290 314 W CB -0.050 29.323 29.460 -0.146 0.000 1.152 314 W HN 0.176 nan 8.180 nan 0.000 0.489 315 Q N 0.383 120.125 119.800 -0.096 0.000 2.500 315 Q HA -0.233 4.107 4.340 -0.000 0.000 0.213 315 Q C 2.073 177.985 176.000 -0.147 0.000 0.974 315 Q CA 0.941 56.634 55.803 -0.184 0.000 0.918 315 Q CB -0.203 28.518 28.738 -0.028 0.000 0.980 315 Q HN 0.497 nan 8.270 nan 0.000 0.505 316 Q N -0.514 119.239 119.800 -0.079 0.000 2.167 316 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 316 Q C 1.134 177.084 176.000 -0.083 0.000 0.970 316 Q CA 1.392 57.173 55.803 -0.037 0.000 0.855 316 Q CB 0.120 28.879 28.738 0.035 0.000 0.911 316 Q HN 0.529 nan 8.270 nan 0.000 0.438 317 G N -0.317 108.380 108.800 -0.171 0.000 2.238 317 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 317 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 317 G C -0.340 174.505 174.900 -0.092 0.000 0.996 317 G CA -0.029 44.956 45.100 -0.193 0.000 0.632 317 G HN 0.479 nan 8.290 nan 0.000 0.503 318 N N 0.237 118.951 118.700 0.022 0.000 2.329 318 N HA 0.308 5.048 4.740 -0.000 0.000 0.237 318 N C 0.193 175.845 175.510 0.236 0.000 1.258 318 N CA 0.581 53.686 53.050 0.091 0.000 0.866 318 N CB 1.665 40.193 38.487 0.068 0.000 1.102 318 N HN 0.669 nan 8.380 nan 0.000 0.440 319 V N 1.744 121.763 119.914 0.174 0.000 2.427 319 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 319 V C -1.085 175.199 176.094 0.316 0.000 1.034 319 V CA -0.503 61.987 62.300 0.316 0.000 0.893 319 V CB 0.153 32.088 31.823 0.187 0.000 0.982 319 V HN 0.410 nan 8.190 nan 0.000 0.452 320 F N 3.502 123.612 119.950 0.267 0.000 2.523 320 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 320 F C 0.539 176.543 175.800 0.341 0.000 1.061 320 F CA -0.591 57.602 58.000 0.322 0.000 0.967 320 F CB 2.317 41.547 39.000 0.382 0.000 1.218 320 F HN 0.726 nan 8.300 nan 0.000 0.480 321 S N -0.445 115.568 115.700 0.521 0.000 2.543 321 S HA 0.569 5.039 4.470 -0.000 0.000 0.271 321 S C -1.182 173.484 174.600 0.110 0.000 1.148 321 S CA -1.172 57.204 58.200 0.293 0.000 0.914 321 S CB 0.725 64.025 63.200 0.167 0.000 1.096 321 S HN 0.865 nan 8.310 nan 0.000 0.471 322 c N 0.755 119.170 118.600 -0.309 0.000 2.341 322 c HA 0.876 5.446 4.570 -0.000 0.000 0.338 322 c C 0.310 174.135 174.090 -0.441 0.000 1.257 322 c CA -0.648 55.227 56.329 -0.757 0.000 1.883 322 c CB 0.192 41.778 42.510 -1.540 0.000 2.334 322 c HN 0.756 nan 8.230 nan 0.000 0.524 323 S N 2.312 117.801 115.700 -0.351 0.000 2.422 323 S HA 0.595 5.065 4.470 -0.000 0.000 0.308 323 S C 0.029 174.448 174.600 -0.302 0.000 1.097 323 S CA -0.411 57.629 58.200 -0.268 0.000 1.099 323 S CB 1.004 64.281 63.200 0.129 0.000 0.976 323 S HN 0.725 nan 8.310 nan 0.000 0.471 324 V N 4.552 124.232 119.914 -0.390 0.000 2.975 324 V HA 0.608 4.728 4.120 -0.000 0.000 0.318 324 V C -0.104 175.860 176.094 -0.217 0.000 1.077 324 V CA -0.677 61.437 62.300 -0.309 0.000 1.000 324 V CB 1.737 33.356 31.823 -0.339 0.000 1.066 324 V HN 0.843 nan 8.190 nan 0.000 0.452 325 M N 2.538 122.045 119.600 -0.156 0.000 2.421 325 M HA 0.577 5.057 4.480 -0.000 0.000 0.287 325 M C -1.338 174.937 176.300 -0.041 0.000 1.183 325 M CA -0.382 54.892 55.300 -0.044 0.000 0.916 325 M CB 2.391 35.015 32.600 0.040 0.000 1.701 325 M HN 0.940 nan 8.290 nan 0.000 0.470 326 H N 0.051 119.020 119.070 -0.168 0.000 3.057 326 H HA 0.103 4.659 4.556 -0.000 0.000 0.308 326 H C -0.246 174.859 175.328 -0.373 0.000 1.276 326 H CA -0.329 55.572 56.048 -0.244 0.000 1.325 326 H CB 1.379 30.956 29.762 -0.309 0.000 1.963 326 H HN 0.807 nan 8.280 nan 0.000 0.524 327 E N 2.182 121.777 120.200 -1.008 0.000 2.268 327 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 327 E C 0.995 177.237 176.600 -0.596 0.000 0.995 327 E CA 1.031 56.795 56.400 -1.060 0.000 0.836 327 E CB 0.112 29.468 29.700 -0.574 0.000 0.763 327 E HN 0.444 nan 8.360 nan 0.000 0.491 328 A N 1.187 124.007 122.820 0.001 0.000 2.278 328 A HA 0.244 4.564 4.320 -0.000 0.000 0.212 328 A C 0.889 178.519 177.584 0.076 0.000 1.213 328 A CA -0.199 51.924 52.037 0.142 0.000 0.840 328 A CB -0.189 18.987 19.000 0.293 0.000 0.866 328 A HN 0.139 nan 8.150 nan 0.000 0.489 329 L N -1.743 119.487 121.223 0.011 0.000 2.399 329 L HA 0.266 4.606 4.340 -0.000 0.000 0.265 329 L C 1.768 178.699 176.870 0.101 0.000 1.089 329 L CA -0.698 54.169 54.840 0.046 0.000 0.802 329 L CB 0.533 42.606 42.059 0.024 0.000 1.180 329 L HN 0.533 nan 8.230 nan 0.000 0.454 330 H N 1.616 120.714 119.070 0.047 0.000 2.297 330 H HA -0.216 4.340 4.556 -0.000 0.000 0.289 330 H C 0.765 176.165 175.328 0.120 0.000 1.105 330 H CA 2.323 58.414 56.048 0.071 0.000 1.219 330 H CB 0.209 30.003 29.762 0.055 0.000 1.351 330 H HN 0.498 nan 8.280 nan 0.000 0.481 331 N N -0.721 117.958 118.700 -0.036 0.000 2.497 331 N HA 0.068 4.808 4.740 -0.000 0.000 0.284 331 N C -0.779 174.853 175.510 0.204 0.000 1.459 331 N CA 0.223 53.245 53.050 -0.046 0.000 0.899 331 N CB 0.192 38.619 38.487 -0.101 0.000 1.316 331 N HN 0.540 nan 8.380 nan 0.000 0.500 332 H N -1.074 118.007 119.070 0.018 0.000 3.329 332 H HA -0.281 4.275 4.556 -0.000 0.000 0.245 332 H C -0.814 174.579 175.328 0.108 0.000 1.099 332 H CA 1.295 57.365 56.048 0.037 0.000 1.186 332 H CB -0.993 28.767 29.762 -0.004 0.000 1.243 332 H HN 0.484 nan 8.280 nan 0.000 0.319 333 Y N -0.236 120.103 120.300 0.066 0.000 2.519 333 Y HA 0.476 5.026 4.550 -0.000 0.000 0.336 333 Y C -0.789 175.119 175.900 0.014 0.000 1.089 333 Y CA 0.074 58.185 58.100 0.018 0.000 1.025 333 Y CB 2.424 40.892 38.460 0.014 0.000 1.318 333 Y HN 0.095 nan 8.280 nan 0.000 0.452 334 T N 4.809 118.842 114.554 -0.869 0.000 2.885 334 T HA 0.378 4.728 4.350 -0.000 0.000 0.322 334 T C -2.285 171.937 174.700 -0.796 0.000 1.387 334 T CA -0.575 61.135 62.100 -0.652 0.000 1.041 334 T CB 1.746 70.438 68.868 -0.294 0.000 1.287 334 T HN 0.880 nan 8.240 nan 0.000 0.491 335 Q N 2.551 122.064 119.800 -0.477 0.000 2.359 335 Q HA 0.599 4.939 4.340 -0.000 0.000 0.274 335 Q C -1.693 174.212 176.000 -0.157 0.000 1.074 335 Q CA -0.922 54.693 55.803 -0.314 0.000 0.810 335 Q CB 1.550 30.183 28.738 -0.176 0.000 1.342 335 Q HN 0.401 nan 8.270 nan 0.000 0.427 336 K N 1.766 122.089 120.400 -0.128 0.000 2.397 336 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 336 K C -1.279 175.337 176.600 0.027 0.000 0.932 336 K CA -0.521 55.739 56.287 -0.044 0.000 0.795 336 K CB 2.315 34.780 32.500 -0.059 0.000 1.159 336 K HN 0.715 nan 8.250 nan 0.000 0.424 337 S N 2.261 118.013 115.700 0.088 0.000 2.608 337 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 337 S C -0.396 174.334 174.600 0.215 0.000 1.146 337 S CA -0.887 57.412 58.200 0.165 0.000 1.043 337 S CB 1.188 64.477 63.200 0.147 0.000 1.037 337 S HN 0.551 nan 8.310 nan 0.000 0.520 338 L N 0.574 121.989 121.223 0.320 0.000 2.493 338 L HA 0.873 5.213 4.340 -0.000 0.000 0.265 338 L C -0.975 176.183 176.870 0.481 0.000 0.954 338 L CA -0.125 54.935 54.840 0.365 0.000 0.844 338 L CB 1.922 44.205 42.059 0.374 0.000 1.302 338 L HN 0.739 nan 8.230 nan 0.000 0.405 339 S N 3.247 119.167 115.700 0.367 0.000 2.596 339 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 339 S C -0.819 173.645 174.600 -0.226 0.000 1.155 339 S CA -0.985 57.252 58.200 0.063 0.000 0.827 339 S CB 1.299 64.529 63.200 0.049 0.000 1.130 339 S HN 0.952 nan 8.310 nan 0.000 0.467 340 L N 2.925 123.632 121.223 -0.860 0.000 2.601 340 L HA 0.143 4.483 4.340 -0.000 0.000 0.277 340 L C 0.274 177.030 176.870 -0.191 0.000 1.219 340 L CA 0.155 54.644 54.840 -0.584 0.000 0.915 340 L CB 0.521 42.143 42.059 -0.728 0.000 1.160 340 L HN 0.980 nan 8.230 nan 0.000 0.494 341 S N 5.943 121.617 115.700 -0.043 0.000 2.430 341 S HA 0.411 4.881 4.470 -0.000 0.000 0.289 341 S C -1.913 172.680 174.600 -0.013 0.000 1.143 341 S CA -1.318 56.881 58.200 -0.001 0.000 1.067 341 S CB 0.956 64.187 63.200 0.051 0.000 0.964 341 S HN 0.539 nan 8.310 nan 0.000 0.485 342 P HA 0.234 nan 4.420 nan 0.000 0.256 342 P C 0.391 177.689 177.300 -0.002 0.000 1.688 342 P CA -0.012 63.078 63.100 -0.017 0.000 1.162 342 P CB -0.208 31.481 31.700 -0.019 0.000 1.870 343 G N 3.124 111.926 108.800 0.003 0.000 2.476 343 G HA2 0.382 4.342 3.960 -0.000 0.000 0.269 343 G HA3 0.382 4.342 3.960 -0.000 0.000 0.269 343 G C 0.059 174.962 174.900 0.005 0.000 1.195 343 G CA -0.670 44.436 45.100 0.009 0.000 0.843 343 G HN 0.537 nan 8.290 nan 0.000 0.545 344 K N 0.000 120.403 120.400 0.006 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.289 56.287 0.003 0.000 0.838 344 K CB 0.000 32.502 32.500 0.003 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543