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 1q1k_1_A DATA FIRST_RESID 5 DATA SEQUENCE TRLRIAMQKS GRLSDDSREL LARCGIKINL HTQRLIAMAE NMPIDILRVR DATA SEQUENCE DDDIPGLVMD GVVDLGIIGE NVLEEELLNR RAQGEDPRYF TLRRLDFGGC DATA SEQUENCE RLSLATPVDE AWDGPLSLNG KRIATSYPHL LKRYLDQKGI SFKSCLLNGS DATA SEQUENCE VEVAPRAGLA DAICDLVSTG ATLEANGLRE VEVIYRSKAC LIQRDGEMEE DATA SEQUENCE SKQQLIDKLL TRIQGVIQAR ESKYIMMHAP TERLDEVIAL LPGAERPTIL DATA SEQUENCE PLXXXXXXXA MHMVSSETLF WETMEKLKAL GASSILVLPI EKMME 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.706 174.700 0.010 0.000 1.109 5 T CA 0.000 62.106 62.100 0.010 0.000 1.349 5 T CB 0.000 68.873 68.868 0.008 0.000 0.612 6 R N 0.570 121.076 120.500 0.010 0.000 2.855 6 R HA 0.828 5.168 4.340 0.000 0.000 0.266 6 R C -1.432 174.876 176.300 0.013 0.000 1.034 6 R CA -1.037 55.070 56.100 0.011 0.000 0.944 6 R CB 1.306 31.611 30.300 0.008 0.000 1.219 6 R HN 0.154 nan 8.270 nan 0.000 0.474 7 L N 1.714 122.946 121.223 0.014 0.000 2.455 7 L HA 0.173 4.513 4.340 0.000 0.000 0.272 7 L C -0.288 176.592 176.870 0.017 0.000 1.174 7 L CA 0.664 55.515 54.840 0.018 0.000 0.869 7 L CB 0.220 42.290 42.059 0.019 0.000 1.130 7 L HN 0.496 nan 8.230 nan 0.000 0.474 8 R N 6.508 127.020 120.500 0.020 0.000 2.275 8 R HA 0.503 4.843 4.340 0.000 0.000 0.326 8 R C -0.985 175.327 176.300 0.021 0.000 0.973 8 R CA -0.463 55.648 56.100 0.018 0.000 0.854 8 R CB 0.763 31.072 30.300 0.015 0.000 1.156 8 R HN 0.554 nan 8.270 nan 0.000 0.487 9 I N 1.905 122.487 120.570 0.020 0.000 2.359 9 I HA 0.398 4.568 4.170 0.000 0.000 0.294 9 I C 0.157 176.286 176.117 0.020 0.000 0.987 9 I CA -0.726 60.588 61.300 0.023 0.000 1.225 9 I CB 1.955 39.972 38.000 0.028 0.000 1.366 9 I HN 0.567 nan 8.210 nan 0.000 0.466 10 A N 8.494 131.325 122.820 0.019 0.000 2.258 10 A HA 0.825 5.145 4.320 0.000 0.000 0.316 10 A C -0.315 177.283 177.584 0.023 0.000 1.279 10 A CA -0.535 51.511 52.037 0.015 0.000 0.876 10 A CB 0.650 19.654 19.000 0.006 0.000 1.170 10 A HN 0.809 nan 8.150 nan 0.000 0.520 11 M N 1.462 121.077 119.600 0.026 0.000 2.658 11 M HA 0.540 5.020 4.480 0.000 0.000 0.295 11 M C -0.389 175.932 176.300 0.034 0.000 1.248 11 M CA -0.675 54.648 55.300 0.038 0.000 0.843 11 M CB 1.544 34.173 32.600 0.048 0.000 1.749 11 M HN 0.598 nan 8.290 nan 0.000 0.464 12 Q N 2.545 122.372 119.800 0.044 0.000 2.255 12 Q HA 0.033 4.373 4.340 0.000 0.000 0.280 12 Q C 0.592 176.613 176.000 0.034 0.000 1.068 12 Q CA 0.173 56.000 55.803 0.039 0.000 0.911 12 Q CB 0.976 29.744 28.738 0.050 0.000 1.157 12 Q HN 0.841 nan 8.270 nan 0.000 0.380 13 K N 2.219 122.636 120.400 0.028 0.000 2.032 13 K HA -0.118 4.202 4.320 0.000 0.000 0.209 13 K C -0.027 176.591 176.600 0.030 0.000 1.048 13 K CA 1.329 57.632 56.287 0.027 0.000 0.927 13 K CB 0.109 32.622 32.500 0.021 0.000 0.712 13 K HN 0.538 nan 8.250 nan 0.000 0.441 14 S N -1.224 114.491 115.700 0.026 0.000 2.652 14 S HA 0.543 5.013 4.470 0.000 0.000 0.273 14 S C -0.602 174.011 174.600 0.023 0.000 1.172 14 S CA -0.000 58.214 58.200 0.023 0.000 1.009 14 S CB 1.236 64.446 63.200 0.017 0.000 1.094 14 S HN 0.638 nan 8.310 nan 0.000 0.471 15 G N 4.109 112.923 108.800 0.024 0.000 2.404 15 G HA2 0.142 4.102 3.960 0.000 0.000 0.253 15 G HA3 0.142 4.102 3.960 0.000 0.000 0.253 15 G C 0.130 175.047 174.900 0.030 0.000 1.253 15 G CA -0.431 44.684 45.100 0.026 0.000 0.917 15 G HN 0.536 nan 8.290 nan 0.000 0.480 16 R N -0.357 120.167 120.500 0.041 0.000 2.159 16 R HA -0.112 4.228 4.340 0.000 0.000 0.249 16 R C 2.274 178.614 176.300 0.066 0.000 1.136 16 R CA 1.812 57.943 56.100 0.052 0.000 0.951 16 R CB -0.710 29.629 30.300 0.065 0.000 0.876 16 R HN 0.413 nan 8.270 nan 0.000 0.440 17 L N 0.686 121.962 121.223 0.089 0.000 2.477 17 L HA 0.016 4.356 4.340 0.000 0.000 0.220 17 L C 2.361 179.267 176.870 0.059 0.000 1.106 17 L CA 0.477 55.397 54.840 0.132 0.000 0.851 17 L CB -0.210 41.962 42.059 0.188 0.000 0.994 17 L HN 0.227 nan 8.230 nan 0.000 0.462 18 S N -0.505 115.214 115.700 0.033 0.000 2.368 18 S HA -0.170 4.300 4.470 0.000 0.000 0.225 18 S C 1.402 175.985 174.600 -0.028 0.000 1.030 18 S CA 1.106 59.315 58.200 0.015 0.000 0.999 18 S CB -0.330 62.885 63.200 0.026 0.000 0.844 18 S HN 0.348 nan 8.310 nan 0.000 0.459 19 D N 2.125 122.497 120.400 -0.047 0.000 2.123 19 D HA -0.095 4.545 4.640 0.000 0.000 0.196 19 D C 1.557 177.747 176.300 -0.183 0.000 0.992 19 D CA 1.323 55.276 54.000 -0.079 0.000 0.833 19 D CB -0.507 40.254 40.800 -0.064 0.000 0.954 19 D HN 0.379 nan 8.370 nan 0.000 0.455 20 D N -0.029 120.169 120.400 -0.337 0.000 2.183 20 D HA -0.028 4.612 4.640 0.000 0.000 0.203 20 D C 2.052 177.993 176.300 -0.598 0.000 0.969 20 D CA 0.623 54.181 54.000 -0.736 0.000 0.842 20 D CB -0.027 39.827 40.800 -1.577 0.000 0.957 20 D HN 0.090 nan 8.370 nan 0.000 0.484 21 S N 0.383 115.925 115.700 -0.264 0.000 2.371 21 S HA -0.116 4.354 4.470 0.000 0.000 0.224 21 S C 2.390 176.966 174.600 -0.040 0.000 1.029 21 S CA 1.343 59.528 58.200 -0.025 0.000 0.978 21 S CB -0.427 62.834 63.200 0.102 0.000 0.833 21 S HN 0.403 nan 8.310 nan 0.000 0.466 22 R N 1.738 122.204 120.500 -0.056 0.000 2.094 22 R HA -0.125 4.215 4.340 0.000 0.000 0.239 22 R C 2.015 178.279 176.300 -0.060 0.000 1.137 22 R CA 2.181 58.252 56.100 -0.048 0.000 0.943 22 R CB -1.619 28.655 30.300 -0.043 0.000 0.850 22 R HN 0.668 nan 8.270 nan 0.000 0.433 23 E N -0.047 120.097 120.200 -0.093 0.000 2.049 23 E HA -0.206 4.144 4.350 0.000 0.000 0.198 23 E C 2.052 178.618 176.600 -0.057 0.000 1.007 23 E CA 1.684 58.031 56.400 -0.088 0.000 0.809 23 E CB -0.307 29.317 29.700 -0.126 0.000 0.749 23 E HN 0.358 nan 8.360 nan 0.000 0.450 24 L N 0.600 121.791 121.223 -0.054 0.000 2.010 24 L HA -0.236 4.104 4.340 0.000 0.000 0.219 24 L C 2.193 179.079 176.870 0.026 0.000 1.077 24 L CA 1.961 56.820 54.840 0.031 0.000 0.773 24 L CB -0.712 41.427 42.059 0.134 0.000 0.892 24 L HN 0.353 nan 8.230 nan 0.000 0.436 25 L N -1.301 119.932 121.223 0.017 0.000 2.156 25 L HA -0.034 4.306 4.340 0.000 0.000 0.208 25 L C 2.627 179.496 176.870 -0.003 0.000 1.095 25 L CA 0.877 55.725 54.840 0.013 0.000 0.770 25 L CB -1.095 40.971 42.059 0.012 0.000 0.914 25 L HN 0.304 nan 8.230 nan 0.000 0.439 26 A N 0.301 123.111 122.820 -0.016 0.000 1.883 26 A HA -0.200 4.120 4.320 0.000 0.000 0.217 26 A C 2.337 179.913 177.584 -0.013 0.000 1.186 26 A CA 1.530 53.554 52.037 -0.022 0.000 0.624 26 A CB -0.409 18.570 19.000 -0.034 0.000 0.822 26 A HN 0.209 nan 8.150 nan 0.000 0.444 27 R N -0.738 119.756 120.500 -0.009 0.000 2.237 27 R HA -0.008 4.332 4.340 0.000 0.000 0.219 27 R C 1.515 177.818 176.300 0.005 0.000 1.080 27 R CA 0.646 56.745 56.100 -0.002 0.000 0.995 27 R CB -1.604 28.697 30.300 0.001 0.000 0.875 27 R HN 0.599 nan 8.270 nan 0.000 0.462 28 C N -0.473 118.831 119.300 0.008 0.000 2.697 28 C HA 0.348 4.808 4.460 0.000 0.000 0.267 28 C C 0.955 175.947 174.990 0.004 0.000 1.278 28 C CA 0.137 59.161 59.018 0.010 0.000 1.708 28 C CB -1.042 26.709 27.740 0.018 0.000 1.860 28 C HN 0.654 nan 8.230 nan 0.000 0.589 29 G N 1.742 110.541 108.800 -0.001 0.000 2.368 29 G HA2 -0.233 3.727 3.960 0.000 0.000 0.290 29 G HA3 -0.233 3.727 3.960 0.000 0.000 0.290 29 G C -0.407 174.490 174.900 -0.005 0.000 1.098 29 G CA -0.262 44.835 45.100 -0.005 0.000 1.073 29 G HN 0.585 nan 8.290 nan 0.000 0.511 30 I N 0.662 121.227 120.570 -0.008 0.000 2.390 30 I HA 0.535 4.705 4.170 0.000 0.000 0.283 30 I C 0.742 176.848 176.117 -0.018 0.000 1.016 30 I CA -0.398 60.897 61.300 -0.009 0.000 1.151 30 I CB 1.237 39.234 38.000 -0.004 0.000 1.293 30 I HN 0.344 nan 8.210 nan 0.000 0.458 31 K N 7.988 128.377 120.400 -0.018 0.000 2.310 31 K HA 0.633 4.953 4.320 0.000 0.000 0.290 31 K C -0.794 175.789 176.600 -0.028 0.000 1.077 31 K CA -0.119 56.153 56.287 -0.025 0.000 0.922 31 K CB 0.412 32.900 32.500 -0.021 0.000 1.057 31 K HN 0.708 nan 8.250 nan 0.000 0.479 32 I N -1.497 119.048 120.570 -0.042 0.000 2.722 32 I HA 0.418 4.588 4.170 0.000 0.000 0.292 32 I C -1.011 175.061 176.117 -0.076 0.000 1.267 32 I CA -0.967 60.306 61.300 -0.046 0.000 1.036 32 I CB 2.478 40.457 38.000 -0.035 0.000 1.281 32 I HN 0.420 nan 8.210 nan 0.000 0.423 33 N N 5.218 123.874 118.700 -0.075 0.000 2.458 33 N HA 0.451 5.191 4.740 0.000 0.000 0.270 33 N C -0.316 175.124 175.510 -0.117 0.000 1.102 33 N CA -0.317 52.665 53.050 -0.113 0.000 0.967 33 N CB 1.175 39.623 38.487 -0.065 0.000 1.078 33 N HN 0.863 nan 8.380 nan 0.000 0.471 34 L N 1.916 123.006 121.223 -0.222 0.000 2.731 34 L HA 0.229 4.569 4.340 0.000 0.000 0.240 34 L C 0.002 176.897 176.870 0.042 0.000 1.120 34 L CA -0.158 54.616 54.840 -0.111 0.000 0.913 34 L CB -0.093 41.898 42.059 -0.112 0.000 1.213 34 L HN 0.533 nan 8.230 nan 0.000 0.515 35 H N 1.032 120.098 119.070 -0.006 0.000 3.014 35 H HA 0.465 5.021 4.556 -0.000 0.000 0.266 35 H C -0.087 175.238 175.328 -0.004 0.000 1.455 35 H CA 0.037 56.082 56.048 -0.006 0.000 1.402 35 H CB 0.190 29.948 29.762 -0.007 0.000 1.626 35 H HN -0.077 nan 8.280 nan 0.000 0.520 36 T N 0.775 115.398 114.554 0.114 0.000 3.003 36 T HA 0.076 4.426 4.350 0.000 0.000 0.354 36 T C 0.472 175.199 174.700 0.045 0.000 1.651 36 T CA -0.669 61.465 62.100 0.058 0.000 1.103 36 T CB 1.088 69.977 68.868 0.034 0.000 1.450 36 T HN 0.501 nan 8.240 nan 0.000 0.484 37 Q N 1.001 120.819 119.800 0.029 0.000 2.435 37 Q HA 0.131 4.471 4.340 0.000 0.000 0.207 37 Q C 0.997 177.008 176.000 0.018 0.000 0.956 37 Q CA 0.249 56.065 55.803 0.022 0.000 0.917 37 Q CB 0.225 28.972 28.738 0.014 0.000 0.997 37 Q HN 0.313 nan 8.270 nan 0.000 0.497 38 R N 0.924 121.435 120.500 0.018 0.000 2.543 38 R HA 0.100 4.440 4.340 0.000 0.000 0.277 38 R C 0.746 177.055 176.300 0.013 0.000 1.074 38 R CA 0.154 56.262 56.100 0.013 0.000 1.076 38 R CB 0.572 30.878 30.300 0.010 0.000 0.993 38 R HN 0.191 nan 8.270 nan 0.000 0.459 39 L N 4.064 125.294 121.223 0.010 0.000 2.609 39 L HA 0.299 4.639 4.340 0.000 0.000 0.230 39 L C 0.853 177.729 176.870 0.008 0.000 1.087 39 L CA 0.120 54.967 54.840 0.011 0.000 0.874 39 L CB 0.378 42.443 42.059 0.010 0.000 1.114 39 L HN 0.515 nan 8.230 nan 0.000 0.488 40 I N 1.031 121.605 120.570 0.006 0.000 2.354 40 I HA 0.594 4.764 4.170 0.000 0.000 0.286 40 I C -0.231 175.888 176.117 0.003 0.000 1.007 40 I CA -0.464 60.839 61.300 0.005 0.000 1.167 40 I CB 1.146 39.148 38.000 0.005 0.000 1.320 40 I HN -0.070 nan 8.210 nan 0.000 0.458 41 A N 8.884 131.705 122.820 0.001 0.000 2.258 41 A HA 0.615 4.935 4.320 0.000 0.000 0.316 41 A C -0.043 177.539 177.584 -0.003 0.000 1.279 41 A CA -0.783 51.253 52.037 -0.003 0.000 0.876 41 A CB 0.558 19.553 19.000 -0.008 0.000 1.170 41 A HN 0.729 nan 8.150 nan 0.000 0.520 42 M N 2.135 121.734 119.600 -0.003 0.000 2.239 42 M HA 0.256 4.736 4.480 0.000 0.000 0.348 42 M C 0.649 176.945 176.300 -0.006 0.000 1.239 42 M CA 0.261 55.560 55.300 -0.003 0.000 1.114 42 M CB 0.443 33.042 32.600 -0.002 0.000 1.641 42 M HN 0.745 nan 8.290 nan 0.000 0.453 43 A N 2.810 125.627 122.820 -0.005 0.000 2.331 43 A HA 0.291 4.611 4.320 0.000 0.000 0.283 43 A C 0.920 178.500 177.584 -0.007 0.000 1.142 43 A CA -0.498 51.535 52.037 -0.008 0.000 0.812 43 A CB 0.513 19.510 19.000 -0.005 0.000 1.074 43 A HN 0.899 nan 8.150 nan 0.000 0.497 44 E N 1.460 121.654 120.200 -0.010 0.000 2.023 44 E HA -0.230 4.120 4.350 0.000 0.000 0.196 44 E C 1.649 178.245 176.600 -0.006 0.000 1.003 44 E CA 2.734 59.129 56.400 -0.009 0.000 0.809 44 E CB -0.103 29.590 29.700 -0.012 0.000 0.755 44 E HN 0.928 nan 8.360 nan 0.000 0.449 45 N N -0.995 117.702 118.700 -0.006 0.000 2.240 45 N HA 0.020 4.760 4.740 0.000 0.000 0.187 45 N C 0.257 175.766 175.510 -0.002 0.000 1.042 45 N CA 0.543 53.590 53.050 -0.004 0.000 0.861 45 N CB -0.244 38.240 38.487 -0.005 0.000 1.026 45 N HN 0.022 nan 8.380 nan 0.000 0.441 46 M N 1.230 120.829 119.600 -0.002 0.000 2.250 46 M HA 0.264 4.744 4.480 0.000 0.000 0.344 46 M C -2.136 174.165 176.300 0.002 0.000 1.150 46 M CA -1.959 53.341 55.300 0.001 0.000 1.147 46 M CB 1.122 33.723 32.600 0.002 0.000 1.498 46 M HN 0.059 nan 8.290 nan 0.000 0.461 47 P HA 0.163 nan 4.420 nan 0.000 0.238 47 P C -1.044 176.260 177.300 0.006 0.000 1.729 47 P CA 0.766 63.869 63.100 0.004 0.000 1.055 47 P CB -0.721 30.982 31.700 0.005 0.000 1.980 48 I N 1.471 122.044 120.570 0.005 0.000 2.582 48 I HA 0.321 4.491 4.170 0.000 0.000 0.292 48 I C -0.431 175.689 176.117 0.005 0.000 1.066 48 I CA -0.727 60.577 61.300 0.007 0.000 1.053 48 I CB 2.592 40.596 38.000 0.007 0.000 1.241 48 I HN -0.131 nan 8.210 nan 0.000 0.421 49 D N 6.619 127.024 120.400 0.007 0.000 2.308 49 D HA 0.435 5.075 4.640 0.000 0.000 0.242 49 D C -0.521 175.784 176.300 0.008 0.000 1.059 49 D CA -0.222 53.782 54.000 0.006 0.000 0.830 49 D CB 2.335 43.139 40.800 0.007 0.000 1.161 49 D HN 0.108 nan 8.370 nan 0.000 0.494 50 I N 3.098 123.671 120.570 0.005 0.000 2.307 50 I HA 0.208 4.378 4.170 0.000 0.000 0.289 50 I C 0.138 176.260 176.117 0.008 0.000 1.021 50 I CA -0.505 60.799 61.300 0.007 0.000 1.224 50 I CB 0.606 38.608 38.000 0.004 0.000 1.376 50 I HN 0.184 nan 8.210 nan 0.000 0.470 51 L N 6.768 127.997 121.223 0.010 0.000 2.290 51 L HA 0.410 4.750 4.340 0.000 0.000 0.284 51 L C 0.372 177.249 176.870 0.012 0.000 1.078 51 L CA -0.592 54.254 54.840 0.009 0.000 0.815 51 L CB 0.397 42.461 42.059 0.007 0.000 1.162 51 L HN 0.476 nan 8.230 nan 0.000 0.435 52 R N 2.959 123.466 120.500 0.012 0.000 2.215 52 R HA 0.506 4.846 4.340 0.000 0.000 0.337 52 R C -0.293 176.016 176.300 0.014 0.000 1.010 52 R CA -0.267 55.842 56.100 0.015 0.000 0.871 52 R CB 1.378 31.689 30.300 0.018 0.000 1.134 52 R HN 0.595 nan 8.270 nan 0.000 0.477 53 V N -0.234 119.688 119.914 0.014 0.000 3.119 53 V HA 0.629 4.749 4.120 0.000 0.000 0.311 53 V C -0.383 175.717 176.094 0.011 0.000 1.259 53 V CA -1.471 60.834 62.300 0.009 0.000 1.067 53 V CB 1.825 33.650 31.823 0.005 0.000 1.123 53 V HN 0.547 nan 8.190 nan 0.000 0.463 54 R N 1.138 121.641 120.500 0.006 0.000 2.438 54 R HA 0.265 4.605 4.340 0.000 0.000 0.287 54 R C 1.232 177.537 176.300 0.008 0.000 1.077 54 R CA 0.505 56.609 56.100 0.007 0.000 1.034 54 R CB 0.745 31.046 30.300 0.001 0.000 0.993 54 R HN 0.982 nan 8.270 nan 0.000 0.459 55 D N 2.682 123.092 120.400 0.017 0.000 2.106 55 D HA -0.255 4.385 4.640 0.000 0.000 0.191 55 D C 0.527 176.832 176.300 0.009 0.000 0.997 55 D CA 1.600 55.613 54.000 0.021 0.000 0.834 55 D CB -0.438 40.385 40.800 0.038 0.000 0.956 55 D HN 0.596 nan 8.370 nan 0.000 0.448 56 D N 0.520 120.924 120.400 0.006 0.000 2.276 56 D HA -0.164 4.476 4.640 0.000 0.000 0.200 56 D C 1.173 177.462 176.300 -0.020 0.000 1.004 56 D CA 1.506 55.501 54.000 -0.008 0.000 0.898 56 D CB -0.289 40.503 40.800 -0.014 0.000 0.906 56 D HN 0.339 nan 8.370 nan 0.000 0.457 57 D N -1.096 119.294 120.400 -0.017 0.000 2.367 57 D HA 0.119 4.759 4.640 0.000 0.000 0.207 57 D C 2.151 178.432 176.300 -0.032 0.000 1.034 57 D CA -0.133 53.853 54.000 -0.023 0.000 0.861 57 D CB 0.237 41.028 40.800 -0.016 0.000 0.943 57 D HN 0.271 nan 8.370 nan 0.000 0.515 58 I N 1.434 121.985 120.570 -0.032 0.000 2.163 58 I HA -0.151 4.019 4.170 0.000 0.000 0.240 58 I C -0.630 175.439 176.117 -0.081 0.000 1.081 58 I CA 1.052 62.327 61.300 -0.042 0.000 1.353 58 I CB -1.309 36.675 38.000 -0.027 0.000 1.054 58 I HN -0.045 nan 8.210 nan 0.000 0.407 59 P HA -0.181 nan 4.420 nan 0.000 0.214 59 P C 1.624 178.832 177.300 -0.154 0.000 1.169 59 P CA 2.033 65.022 63.100 -0.186 0.000 0.908 59 P CB -0.307 31.290 31.700 -0.171 0.000 0.791 60 G N -0.282 108.458 108.800 -0.099 0.000 2.440 60 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 60 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 60 G C 1.566 176.432 174.900 -0.056 0.000 1.154 60 G CA 0.634 45.691 45.100 -0.071 0.000 0.767 60 G HN 0.205 nan 8.290 nan 0.000 0.552 61 L N 0.129 121.322 121.223 -0.049 0.000 2.021 61 L HA -0.177 4.163 4.340 0.000 0.000 0.215 61 L C 3.027 179.875 176.870 -0.037 0.000 1.074 61 L CA 1.096 55.915 54.840 -0.034 0.000 0.760 61 L CB -0.643 41.401 42.059 -0.026 0.000 0.889 61 L HN 0.145 nan 8.230 nan 0.000 0.433 62 V N -0.593 119.286 119.914 -0.057 0.000 2.270 62 V HA -0.298 3.822 4.120 0.000 0.000 0.245 62 V C 2.445 178.510 176.094 -0.049 0.000 1.043 62 V CA 1.862 64.130 62.300 -0.053 0.000 1.014 62 V CB -0.431 31.339 31.823 -0.087 0.000 0.645 62 V HN 0.369 nan 8.190 nan 0.000 0.447 63 M N 0.171 119.726 119.600 -0.076 0.000 2.144 63 M HA -0.232 4.248 4.480 0.000 0.000 0.260 63 M C 1.648 177.934 176.300 -0.022 0.000 1.067 63 M CA 1.893 57.171 55.300 -0.037 0.000 1.095 63 M CB -0.540 32.034 32.600 -0.043 0.000 1.365 63 M HN 0.370 nan 8.290 nan 0.000 0.406 64 D N -1.228 119.157 120.400 -0.026 0.000 2.348 64 D HA 0.102 4.742 4.640 0.000 0.000 0.211 64 D C 1.630 177.925 176.300 -0.010 0.000 0.998 64 D CA 1.168 55.158 54.000 -0.016 0.000 0.873 64 D CB 0.336 41.126 40.800 -0.016 0.000 0.925 64 D HN 0.537 nan 8.370 nan 0.000 0.524 65 G N 0.675 109.469 108.800 -0.009 0.000 2.217 65 G HA2 -0.353 3.607 3.960 0.000 0.000 0.246 65 G HA3 -0.353 3.607 3.960 0.000 0.000 0.246 65 G C 1.341 176.244 174.900 0.004 0.000 0.990 65 G CA 0.338 45.439 45.100 0.001 0.000 0.627 65 G HN 0.294 nan 8.290 nan 0.000 0.522 66 V N 0.289 120.202 119.914 -0.002 0.000 2.636 66 V HA 0.025 4.145 4.120 0.000 0.000 0.258 66 V C 1.743 177.838 176.094 0.003 0.000 1.092 66 V CA 2.340 64.639 62.300 -0.000 0.000 1.110 66 V CB -0.361 31.459 31.823 -0.005 0.000 0.685 66 V HN 1.386 nan 8.190 nan 0.000 0.481 67 V N -4.665 115.251 119.914 0.003 0.000 3.167 67 V HA 0.569 4.689 4.120 0.000 0.000 0.310 67 V C 0.291 176.396 176.094 0.018 0.000 1.207 67 V CA -0.642 61.663 62.300 0.010 0.000 1.059 67 V CB 1.822 33.649 31.823 0.007 0.000 1.079 67 V HN 0.022 nan 8.190 nan 0.000 0.446 68 D N 0.059 120.475 120.400 0.027 0.000 2.323 68 D HA 0.316 4.956 4.640 0.000 0.000 0.218 68 D C 0.273 176.604 176.300 0.051 0.000 0.973 68 D CA 0.978 55.003 54.000 0.042 0.000 0.890 68 D CB 0.960 41.787 40.800 0.044 0.000 1.011 68 D HN 0.353 nan 8.370 nan 0.000 0.499 69 L N -0.014 121.233 121.223 0.040 0.000 2.388 69 L HA 0.648 4.988 4.340 0.000 0.000 0.264 69 L C -0.278 176.610 176.870 0.030 0.000 0.998 69 L CA -0.865 54.002 54.840 0.045 0.000 0.817 69 L CB 2.705 44.793 42.059 0.048 0.000 1.338 69 L HN -0.105 nan 8.230 nan 0.000 0.414 70 G N 2.219 111.036 108.800 0.028 0.000 2.719 70 G HA2 0.650 4.610 3.960 0.000 0.000 0.298 70 G HA3 0.650 4.610 3.960 0.000 0.000 0.298 70 G C -1.378 173.535 174.900 0.022 0.000 1.433 70 G CA -0.336 44.772 45.100 0.014 0.000 1.034 70 G HN 0.386 nan 8.290 nan 0.000 0.517 71 I N 2.515 123.106 120.570 0.035 0.000 2.312 71 I HA 0.498 4.668 4.170 0.000 0.000 0.290 71 I C -0.548 175.593 176.117 0.039 0.000 1.008 71 I CA -0.568 60.761 61.300 0.048 0.000 1.226 71 I CB 1.394 39.458 38.000 0.106 0.000 1.371 71 I HN 0.324 nan 8.210 nan 0.000 0.468 72 I N 4.992 125.569 120.570 0.012 0.000 2.918 72 I HA 0.617 4.787 4.170 0.000 0.000 0.301 72 I C 0.004 176.122 176.117 0.002 0.000 1.312 72 I CA -0.316 60.989 61.300 0.009 0.000 1.007 72 I CB 2.099 40.084 38.000 -0.024 0.000 1.281 72 I HN 0.469 nan 8.210 nan 0.000 0.440 73 G N 3.893 112.706 108.800 0.022 0.000 2.467 73 G HA2 0.292 4.252 3.960 0.000 0.000 0.257 73 G HA3 0.292 4.252 3.960 0.000 0.000 0.257 73 G C 0.312 175.236 174.900 0.040 0.000 1.227 73 G CA -0.168 44.945 45.100 0.022 0.000 0.835 73 G HN 0.813 nan 8.290 nan 0.000 0.556 74 E N 0.779 121.018 120.200 0.066 0.000 2.038 74 E HA -0.233 4.117 4.350 0.000 0.000 0.195 74 E C 2.508 179.206 176.600 0.163 0.000 1.000 74 E CA 1.665 58.149 56.400 0.139 0.000 0.803 74 E CB 0.003 29.810 29.700 0.178 0.000 0.750 74 E HN 0.698 nan 8.360 nan 0.000 0.448 75 N N 1.158 119.961 118.700 0.172 0.000 2.018 75 N HA -0.187 4.553 4.740 0.000 0.000 0.196 75 N C 1.910 177.424 175.510 0.006 0.000 1.043 75 N CA 1.917 54.922 53.050 -0.074 0.000 0.856 75 N CB -0.984 37.360 38.487 -0.238 0.000 1.042 75 N HN 0.075 nan 8.380 nan 0.000 0.423 76 V N 1.121 121.092 119.914 0.094 0.000 2.380 76 V HA -0.200 3.920 4.120 0.000 0.000 0.251 76 V C 2.612 178.730 176.094 0.039 0.000 1.063 76 V CA 1.687 64.065 62.300 0.130 0.000 1.055 76 V CB -0.845 31.035 31.823 0.096 0.000 0.657 76 V HN 0.309 nan 8.190 nan 0.000 0.455 77 L N 0.368 121.594 121.223 0.005 0.000 1.988 77 L HA -0.122 4.218 4.340 0.000 0.000 0.207 77 L C 2.371 179.222 176.870 -0.032 0.000 1.071 77 L CA 2.234 57.037 54.840 -0.062 0.000 0.744 77 L CB -0.865 41.147 42.059 -0.078 0.000 0.893 77 L HN 0.304 nan 8.230 nan 0.000 0.433 78 E N -0.728 119.489 120.200 0.027 0.000 2.118 78 E HA -0.301 4.049 4.350 0.000 0.000 0.195 78 E C 2.063 178.659 176.600 -0.005 0.000 0.992 78 E CA 1.366 57.791 56.400 0.041 0.000 0.804 78 E CB -0.032 29.683 29.700 0.024 0.000 0.741 78 E HN 0.643 nan 8.360 nan 0.000 0.458 79 E N 0.521 120.716 120.200 -0.008 0.000 2.072 79 E HA -0.242 4.108 4.350 0.000 0.000 0.191 79 E C 1.842 178.393 176.600 -0.082 0.000 0.985 79 E CA 1.598 58.009 56.400 0.019 0.000 0.801 79 E CB -0.078 29.727 29.700 0.176 0.000 0.750 79 E HN 0.174 nan 8.360 nan 0.000 0.452 80 E N -0.028 120.132 120.200 -0.068 0.000 2.072 80 E HA -0.142 4.208 4.350 0.000 0.000 0.190 80 E C 1.970 178.504 176.600 -0.110 0.000 0.982 80 E CA 1.112 57.448 56.400 -0.107 0.000 0.803 80 E CB -0.529 29.120 29.700 -0.085 0.000 0.755 80 E HN 0.349 nan 8.360 nan 0.000 0.453 81 L N 0.479 121.668 121.223 -0.056 0.000 1.990 81 L HA -0.178 4.162 4.340 0.000 0.000 0.213 81 L C 2.170 179.020 176.870 -0.034 0.000 1.072 81 L CA 1.944 56.788 54.840 0.006 0.000 0.755 81 L CB -0.741 41.392 42.059 0.123 0.000 0.889 81 L HN 0.319 nan 8.230 nan 0.000 0.432 82 L N -0.389 120.796 121.223 -0.063 0.000 2.083 82 L HA -0.219 4.121 4.340 0.000 0.000 0.209 82 L C 2.449 179.169 176.870 -0.250 0.000 1.083 82 L CA 1.470 56.265 54.840 -0.074 0.000 0.752 82 L CB -0.855 41.210 42.059 0.011 0.000 0.899 82 L HN 0.465 nan 8.230 nan 0.000 0.433 83 N N 0.630 119.005 118.700 -0.542 0.000 2.018 83 N HA -0.225 4.515 4.740 0.000 0.000 0.196 83 N C 1.948 177.336 175.510 -0.203 0.000 1.043 83 N CA 1.762 54.433 53.050 -0.632 0.000 0.856 83 N CB -0.024 38.188 38.487 -0.459 0.000 1.042 83 N HN 0.141 nan 8.380 nan 0.000 0.423 84 R N 0.073 120.498 120.500 -0.125 0.000 2.073 84 R HA 0.011 4.351 4.340 0.000 0.000 0.234 84 R C 2.336 178.621 176.300 -0.024 0.000 1.134 84 R CA 1.051 57.118 56.100 -0.054 0.000 0.952 84 R CB -0.346 29.931 30.300 -0.037 0.000 0.850 84 R HN 0.332 nan 8.270 nan 0.000 0.433 85 R N 0.559 121.048 120.500 -0.018 0.000 2.119 85 R HA -0.165 4.176 4.340 0.000 0.000 0.246 85 R C 2.271 178.584 176.300 0.021 0.000 1.146 85 R CA 1.672 57.776 56.100 0.007 0.000 0.962 85 R CB -0.479 29.833 30.300 0.020 0.000 0.863 85 R HN 0.245 nan 8.270 nan 0.000 0.442 86 A N 0.678 123.515 122.820 0.029 0.000 2.015 86 A HA -0.162 4.158 4.320 0.000 0.000 0.219 86 A C 1.844 179.458 177.584 0.050 0.000 1.163 86 A CA 1.031 53.111 52.037 0.071 0.000 0.646 86 A CB -0.143 18.960 19.000 0.173 0.000 0.806 86 A HN 0.319 nan 8.150 nan 0.000 0.448 87 Q N -1.812 118.004 119.800 0.026 0.000 2.451 87 Q HA 0.259 4.599 4.340 0.000 0.000 0.206 87 Q C 1.132 177.139 176.000 0.012 0.000 0.947 87 Q CA 0.601 56.415 55.803 0.018 0.000 0.937 87 Q CB 0.170 28.911 28.738 0.006 0.000 1.025 87 Q HN 0.856 nan 8.270 nan 0.000 0.511 88 G N 0.169 108.977 108.800 0.013 0.000 2.179 88 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 88 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 88 G C -0.090 174.814 174.900 0.007 0.000 0.990 88 G CA -0.064 45.042 45.100 0.011 0.000 0.646 88 G HN 0.340 nan 8.290 nan 0.000 0.517 89 E N -0.288 119.914 120.200 0.004 0.000 2.855 89 E HA 0.528 4.878 4.350 0.000 0.000 0.259 89 E C -0.113 176.489 176.600 0.004 0.000 1.390 89 E CA 0.021 56.422 56.400 0.002 0.000 1.069 89 E CB 0.495 30.194 29.700 -0.002 0.000 1.172 89 E HN 0.108 nan 8.360 nan 0.000 0.668 90 D N 0.536 120.938 120.400 0.003 0.000 3.060 90 D HA 0.194 4.834 4.640 0.000 0.000 0.326 90 D C -2.491 173.812 176.300 0.005 0.000 1.253 90 D CA -1.297 52.705 54.000 0.003 0.000 0.737 90 D CB 0.173 40.972 40.800 -0.002 0.000 1.260 90 D HN 0.077 nan 8.370 nan 0.000 0.542 91 P HA 0.395 nan 4.420 nan 0.000 0.271 91 P C -0.414 176.924 177.300 0.063 0.000 1.216 91 P CA -0.096 63.027 63.100 0.039 0.000 0.776 91 P CB 0.736 32.466 31.700 0.050 0.000 0.881 92 R N 2.036 122.563 120.500 0.045 0.000 2.575 92 R HA 0.705 5.045 4.340 0.000 0.000 0.293 92 R C -0.954 175.340 176.300 -0.011 0.000 0.983 92 R CA -0.779 55.295 56.100 -0.044 0.000 0.887 92 R CB 1.018 31.243 30.300 -0.124 0.000 1.184 92 R HN 0.804 nan 8.270 nan 0.000 0.445 93 Y N -0.733 119.397 120.300 -0.283 0.000 2.625 93 Y HA 0.830 5.380 4.550 -0.000 0.000 0.338 93 Y C -1.030 174.617 175.900 -0.422 0.000 1.123 93 Y CA -2.246 55.641 58.100 -0.355 0.000 1.046 93 Y CB 1.407 39.774 38.460 -0.155 0.000 1.299 93 Y HN 0.453 nan 8.280 nan 0.000 0.464 94 F N 0.541 120.562 119.950 0.118 0.000 2.421 94 F HA 0.512 5.039 4.527 0.000 0.000 0.337 94 F C 0.255 176.123 175.800 0.113 0.000 1.105 94 F CA -0.958 57.061 58.000 0.031 0.000 1.049 94 F CB 2.044 41.060 39.000 0.028 0.000 1.139 94 F HN 0.448 nan 8.300 nan 0.000 0.479 95 T N 4.731 119.428 114.554 0.238 0.000 2.723 95 T HA 0.247 4.597 4.350 0.000 0.000 0.297 95 T C 1.432 176.223 174.700 0.151 0.000 0.925 95 T CA -0.268 61.952 62.100 0.201 0.000 1.030 95 T CB 0.448 69.401 68.868 0.141 0.000 0.905 95 T HN 0.522 nan 8.240 nan 0.000 0.502 96 L N 2.917 124.222 121.223 0.136 0.000 2.072 96 L HA 0.163 4.503 4.340 0.000 0.000 0.205 96 L C 1.311 178.211 176.870 0.051 0.000 1.079 96 L CA 0.896 55.786 54.840 0.083 0.000 0.752 96 L CB -0.075 42.027 42.059 0.072 0.000 0.906 96 L HN 0.623 nan 8.230 nan 0.000 0.436 97 R N -0.987 119.541 120.500 0.046 0.000 3.197 97 R HA 0.235 4.575 4.340 0.000 0.000 0.261 97 R C -1.066 175.232 176.300 -0.002 0.000 1.015 97 R CA -0.758 55.353 56.100 0.019 0.000 0.949 97 R CB 0.830 31.137 30.300 0.011 0.000 1.256 97 R HN -0.151 nan 8.270 nan 0.000 0.514 98 R N 3.381 123.869 120.500 -0.019 0.000 2.298 98 R HA 0.345 4.685 4.340 0.000 0.000 0.310 98 R C -0.302 175.942 176.300 -0.093 0.000 1.068 98 R CA -0.347 55.721 56.100 -0.053 0.000 0.957 98 R CB 0.600 30.873 30.300 -0.045 0.000 1.003 98 R HN 0.557 nan 8.270 nan 0.000 0.454 99 L N 2.529 123.643 121.223 -0.182 0.000 2.479 99 L HA 0.131 4.471 4.340 0.000 0.000 0.249 99 L C 1.104 177.828 176.870 -0.244 0.000 1.178 99 L CA -0.314 54.368 54.840 -0.263 0.000 0.811 99 L CB 0.710 42.443 42.059 -0.543 0.000 1.187 99 L HN 0.747 nan 8.230 nan 0.000 0.480 100 D N -0.040 120.277 120.400 -0.139 0.000 2.538 100 D HA 0.121 4.761 4.640 0.000 0.000 0.234 100 D C -0.488 175.872 176.300 0.100 0.000 1.191 100 D CA -0.017 53.984 54.000 0.000 0.000 0.828 100 D CB -0.173 40.675 40.800 0.078 0.000 0.981 100 D HN 0.282 nan 8.370 nan 0.000 0.490 101 F N -4.271 115.686 119.950 0.010 0.000 2.773 101 F HA 0.575 5.102 4.527 -0.000 0.000 0.314 101 F C 0.670 176.477 175.800 0.011 0.000 1.160 101 F CA -0.665 57.341 58.000 0.010 0.000 0.920 101 F CB 0.998 40.004 39.000 0.010 0.000 1.323 101 F HN -0.110 nan 8.300 nan 0.000 0.457 102 G N 0.016 109.007 108.800 0.318 0.000 2.137 102 G HA2 0.115 4.075 3.960 0.000 0.000 0.237 102 G HA3 0.115 4.075 3.960 0.000 0.000 0.237 102 G C 0.431 175.370 174.900 0.065 0.000 1.002 102 G CA -0.012 45.197 45.100 0.182 0.000 0.702 102 G HN 1.736 nan 8.290 nan 0.000 0.515 103 G N -0.600 108.233 108.800 0.054 0.000 2.353 103 G HA2 0.536 4.496 3.960 0.000 0.000 0.239 103 G HA3 0.536 4.496 3.960 0.000 0.000 0.239 103 G C 0.688 175.598 174.900 0.017 0.000 1.295 103 G CA 1.113 46.222 45.100 0.016 0.000 0.884 103 G HN 2.000 nan 8.290 nan 0.000 0.537 104 C N 1.134 120.433 119.300 -0.002 0.000 3.275 104 C HA 0.919 5.379 4.460 0.000 0.000 0.340 104 C C -0.654 174.321 174.990 -0.025 0.000 1.366 104 C CA -1.470 57.544 59.018 -0.006 0.000 1.227 104 C CB 1.494 29.236 27.740 0.003 0.000 1.512 104 C HN 1.190 nan 8.230 nan 0.000 0.461 105 R N 0.984 121.464 120.500 -0.032 0.000 2.628 105 R HA 0.823 5.163 4.340 0.000 0.000 0.288 105 R C -1.724 174.541 176.300 -0.059 0.000 0.980 105 R CA -0.643 55.430 56.100 -0.045 0.000 0.891 105 R CB 1.614 31.883 30.300 -0.053 0.000 1.188 105 R HN 0.745 nan 8.270 nan 0.000 0.450 106 L N 1.679 122.861 121.223 -0.068 0.000 2.292 106 L HA 0.488 4.828 4.340 0.000 0.000 0.284 106 L C -0.932 175.862 176.870 -0.125 0.000 1.065 106 L CA 0.366 55.138 54.840 -0.112 0.000 0.806 106 L CB 1.730 43.688 42.059 -0.168 0.000 1.175 106 L HN 0.835 nan 8.230 nan 0.000 0.431 107 S N 4.221 119.845 115.700 -0.127 0.000 2.569 107 S HA 0.636 5.106 4.470 0.000 0.000 0.280 107 S C -0.854 173.639 174.600 -0.179 0.000 1.111 107 S CA -0.681 57.422 58.200 -0.161 0.000 0.887 107 S CB 1.626 64.742 63.200 -0.140 0.000 1.095 107 S HN 0.517 nan 8.310 nan 0.000 0.476 108 L N 2.221 123.306 121.223 -0.230 0.000 2.331 108 L HA 0.663 5.003 4.340 0.000 0.000 0.278 108 L C 0.257 176.952 176.870 -0.291 0.000 1.106 108 L CA -0.050 54.643 54.840 -0.245 0.000 0.824 108 L CB 0.678 42.575 42.059 -0.270 0.000 1.142 108 L HN 0.765 nan 8.230 nan 0.000 0.443 109 A N 2.111 124.796 122.820 -0.224 0.000 2.435 109 A HA 0.891 5.211 4.320 0.000 0.000 0.304 109 A C -0.388 177.096 177.584 -0.166 0.000 1.064 109 A CA -0.375 51.535 52.037 -0.212 0.000 0.727 109 A CB 1.909 20.828 19.000 -0.134 0.000 1.284 109 A HN 0.653 nan 8.150 nan 0.000 0.415 110 T N -1.172 113.292 114.554 -0.150 0.000 2.841 110 T HA 0.797 5.147 4.350 0.000 0.000 0.296 110 T C -3.237 171.444 174.700 -0.032 0.000 1.166 110 T CA -2.079 59.983 62.100 -0.064 0.000 1.007 110 T CB 1.341 70.191 68.868 -0.030 0.000 1.253 110 T HN 0.302 nan 8.240 nan 0.000 0.511 111 P HA 0.095 nan 4.420 nan 0.000 0.265 111 P C 1.614 178.921 177.300 0.012 0.000 1.187 111 P CA -0.313 62.793 63.100 0.010 0.000 0.766 111 P CB 0.376 32.091 31.700 0.025 0.000 0.820 112 V N 0.042 119.959 119.914 0.006 0.000 2.343 112 V HA -0.186 3.934 4.120 0.000 0.000 0.247 112 V C 1.232 177.340 176.094 0.023 0.000 1.051 112 V CA 1.835 64.139 62.300 0.008 0.000 1.036 112 V CB -1.210 30.615 31.823 0.003 0.000 0.654 112 V HN 0.371 nan 8.190 nan 0.000 0.451 113 D N 1.683 122.098 120.400 0.024 0.000 2.358 113 D HA 0.038 4.678 4.640 0.000 0.000 0.241 113 D C 0.729 177.053 176.300 0.039 0.000 1.094 113 D CA 0.633 54.650 54.000 0.028 0.000 0.907 113 D CB -0.069 40.745 40.800 0.023 0.000 0.893 113 D HN 0.913 nan 8.370 nan 0.000 0.528 114 E N -0.254 119.978 120.200 0.053 0.000 2.224 114 E HA 0.592 4.942 4.350 0.000 0.000 0.265 114 E C -0.944 175.722 176.600 0.110 0.000 0.878 114 E CA -1.103 55.341 56.400 0.074 0.000 0.759 114 E CB 1.983 31.730 29.700 0.078 0.000 1.164 114 E HN -0.157 nan 8.360 nan 0.000 0.414 115 A N 4.476 127.358 122.820 0.104 0.000 2.445 115 A HA 0.187 4.507 4.320 0.000 0.000 0.242 115 A C -0.816 176.889 177.584 0.202 0.000 1.075 115 A CA -0.503 51.613 52.037 0.130 0.000 0.777 115 A CB 0.304 19.351 19.000 0.078 0.000 1.013 115 A HN 0.818 nan 8.150 nan 0.000 0.493 116 W N 3.033 124.339 121.300 0.010 0.000 2.475 116 W HA 0.482 5.142 4.660 -0.000 0.000 0.320 116 W C -1.756 174.770 176.519 0.012 0.000 1.022 116 W CA -0.782 56.570 57.345 0.011 0.000 1.240 116 W CB 1.637 31.103 29.460 0.011 0.000 1.328 116 W HN 0.795 nan 8.180 nan 0.000 0.439 117 D N 4.530 124.569 120.400 -0.601 0.000 2.795 117 D HA 0.486 5.126 4.640 0.000 0.000 0.335 117 D C 0.481 176.264 176.300 -0.861 0.000 1.262 117 D CA -0.187 53.454 54.000 -0.599 0.000 0.885 117 D CB 0.658 41.293 40.800 -0.276 0.000 1.047 117 D HN 0.671 nan 8.370 nan 0.000 0.500 118 G N 1.571 109.453 108.800 -1.531 0.000 2.730 118 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 118 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 118 G C -2.134 172.175 174.900 -0.986 0.000 1.343 118 G CA -0.929 43.603 45.100 -0.945 0.000 0.826 118 G HN 0.135 nan 8.290 nan 0.000 0.582 119 P HA -0.044 nan 4.420 nan 0.000 0.217 119 P C 2.504 179.790 177.300 -0.023 0.000 1.150 119 P CA 1.059 64.219 63.100 0.100 0.000 0.832 119 P CB 0.077 31.907 31.700 0.217 0.000 0.787 120 L N 0.142 121.311 121.223 -0.089 0.000 2.040 120 L HA -0.329 4.011 4.340 0.000 0.000 0.228 120 L C 2.491 179.318 176.870 -0.071 0.000 1.092 120 L CA 2.724 57.519 54.840 -0.075 0.000 0.805 120 L CB -1.333 40.664 42.059 -0.103 0.000 0.905 120 L HN 0.169 nan 8.230 nan 0.000 0.443 121 S N -0.323 115.285 115.700 -0.154 0.000 2.461 121 S HA -0.208 4.262 4.470 0.000 0.000 0.246 121 S C 1.654 176.254 174.600 0.001 0.000 1.007 121 S CA 1.349 59.483 58.200 -0.109 0.000 0.976 121 S CB -0.713 62.361 63.200 -0.209 0.000 0.763 121 S HN 0.500 nan 8.310 nan 0.000 0.508 122 L N 0.793 122.049 121.223 0.056 0.000 2.552 122 L HA 0.200 4.540 4.340 0.000 0.000 0.227 122 L C 0.983 177.924 176.870 0.119 0.000 1.146 122 L CA -0.137 54.778 54.840 0.125 0.000 0.858 122 L CB -1.070 41.090 42.059 0.168 0.000 0.969 122 L HN 0.229 nan 8.230 nan 0.000 0.451 123 N N 0.984 119.734 118.700 0.084 0.000 2.301 123 N HA 0.096 4.836 4.740 0.000 0.000 0.267 123 N C 1.254 176.820 175.510 0.093 0.000 1.304 123 N CA 1.297 54.402 53.050 0.092 0.000 0.851 123 N CB 0.368 38.885 38.487 0.050 0.000 1.070 123 N HN 0.309 nan 8.380 nan 0.000 0.483 124 G N 1.772 110.642 108.800 0.116 0.000 2.184 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 124 G C 0.192 175.149 174.900 0.096 0.000 0.975 124 G CA 0.326 45.477 45.100 0.084 0.000 0.642 124 G HN 0.536 nan 8.290 nan 0.000 0.536 125 K N 0.043 120.522 120.400 0.132 0.000 2.117 125 K HA 0.707 5.027 4.320 0.000 0.000 0.240 125 K C 0.623 177.328 176.600 0.174 0.000 1.031 125 K CA 0.218 56.582 56.287 0.129 0.000 0.909 125 K CB 0.356 32.931 32.500 0.126 0.000 1.097 125 K HN 0.648 nan 8.250 nan 0.000 0.492 126 R N 1.447 122.032 120.500 0.141 0.000 2.265 126 R HA 0.478 4.818 4.340 0.000 0.000 0.328 126 R C 0.087 176.485 176.300 0.163 0.000 0.969 126 R CA -0.429 55.762 56.100 0.151 0.000 0.832 126 R CB -0.453 29.899 30.300 0.087 0.000 1.139 126 R HN 0.628 nan 8.270 nan 0.000 0.457 127 I N 2.068 122.786 120.570 0.247 0.000 2.362 127 I HA 0.559 4.729 4.170 0.000 0.000 0.289 127 I C 0.495 176.694 176.117 0.136 0.000 0.994 127 I CA -1.125 60.267 61.300 0.153 0.000 1.158 127 I CB 2.174 40.197 38.000 0.039 0.000 1.315 127 I HN 0.762 nan 8.210 nan 0.000 0.451 128 A N 4.573 127.438 122.820 0.076 0.000 2.301 128 A HA 0.786 5.106 4.320 0.000 0.000 0.298 128 A C -0.081 177.532 177.584 0.047 0.000 1.185 128 A CA -0.147 51.925 52.037 0.059 0.000 0.830 128 A CB 1.067 20.090 19.000 0.038 0.000 1.112 128 A HN 0.710 nan 8.150 nan 0.000 0.508 129 T N 0.270 114.854 114.554 0.050 0.000 2.769 129 T HA 0.414 4.764 4.350 0.000 0.000 0.306 129 T C 0.512 175.221 174.700 0.016 0.000 1.400 129 T CA 0.082 62.213 62.100 0.051 0.000 1.007 129 T CB 1.324 70.237 68.868 0.075 0.000 1.392 129 T HN 0.443 nan 8.240 nan 0.000 0.500 130 S N 0.714 116.410 115.700 -0.007 0.000 2.540 130 S HA 0.231 4.701 4.470 0.000 0.000 0.218 130 S C -0.214 174.119 174.600 -0.446 0.000 0.977 130 S CA -0.045 58.029 58.200 -0.209 0.000 0.918 130 S CB -0.026 62.999 63.200 -0.292 0.000 0.806 130 S HN 0.630 nan 8.310 nan 0.000 0.496 131 Y N 1.704 122.012 120.300 0.013 0.000 2.557 131 Y HA 0.284 4.834 4.550 0.000 0.000 0.352 131 Y C -1.820 174.102 175.900 0.038 0.000 0.918 131 Y CA -2.066 56.043 58.100 0.015 0.000 1.232 131 Y CB 0.614 39.054 38.460 -0.033 0.000 1.235 131 Y HN 0.132 nan 8.280 nan 0.000 0.596 132 P HA -0.223 nan 4.420 nan 0.000 0.217 132 P C 0.713 178.037 177.300 0.040 0.000 1.148 132 P CA 1.899 65.034 63.100 0.059 0.000 0.828 132 P CB 0.385 32.054 31.700 -0.051 0.000 0.783 133 H N -0.784 118.348 119.070 0.104 0.000 2.372 133 H HA 0.076 4.631 4.556 -0.000 0.000 0.301 133 H C 2.195 177.572 175.328 0.082 0.000 1.065 133 H CA 0.875 56.978 56.048 0.091 0.000 1.364 133 H CB -0.941 28.857 29.762 0.059 0.000 1.406 133 H HN 0.002 nan 8.280 nan 0.000 0.521 134 L N -0.259 121.068 121.223 0.174 0.000 2.046 134 L HA -0.168 4.172 4.340 0.000 0.000 0.208 134 L C 2.208 179.118 176.870 0.067 0.000 1.077 134 L CA 0.640 55.493 54.840 0.022 0.000 0.747 134 L CB -0.335 41.605 42.059 -0.199 0.000 0.896 134 L HN 0.250 nan 8.230 nan 0.000 0.432 135 L N 0.195 121.468 121.223 0.083 0.000 2.046 135 L HA -0.212 4.128 4.340 0.000 0.000 0.208 135 L C 2.497 179.446 176.870 0.132 0.000 1.077 135 L CA 1.840 56.708 54.840 0.048 0.000 0.747 135 L CB -0.717 41.338 42.059 -0.007 0.000 0.896 135 L HN 0.167 nan 8.230 nan 0.000 0.432 136 K N -0.686 119.845 120.400 0.218 0.000 2.057 136 K HA -0.215 4.105 4.320 0.000 0.000 0.206 136 K C 2.407 179.141 176.600 0.224 0.000 1.050 136 K CA 1.217 57.692 56.287 0.313 0.000 0.935 136 K CB -0.150 32.483 32.500 0.223 0.000 0.715 136 K HN 0.287 nan 8.250 nan 0.000 0.439 137 R N -0.320 120.291 120.500 0.185 0.000 2.097 137 R HA -0.242 4.098 4.340 0.000 0.000 0.236 137 R C 2.313 178.720 176.300 0.178 0.000 1.135 137 R CA 2.113 58.311 56.100 0.162 0.000 0.934 137 R CB -0.642 29.748 30.300 0.150 0.000 0.846 137 R HN 0.305 nan 8.270 nan 0.000 0.431 138 Y N 1.218 121.555 120.300 0.061 0.000 2.070 138 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 138 Y C 2.026 177.952 175.900 0.043 0.000 1.148 138 Y CA 2.132 60.261 58.100 0.049 0.000 1.125 138 Y CB -0.387 38.090 38.460 0.028 0.000 0.975 138 Y HN 0.071 nan 8.280 nan 0.000 0.492 139 L N -0.300 120.992 121.223 0.114 0.000 2.141 139 L HA -0.198 4.142 4.340 0.000 0.000 0.209 139 L C 2.006 178.890 176.870 0.023 0.000 1.094 139 L CA 1.281 56.124 54.840 0.005 0.000 0.763 139 L CB -0.674 41.419 42.059 0.057 0.000 0.908 139 L HN 0.195 nan 8.230 nan 0.000 0.437 140 D N 0.256 120.709 120.400 0.088 0.000 2.092 140 D HA -0.214 4.426 4.640 0.000 0.000 0.193 140 D C 2.335 178.637 176.300 0.004 0.000 0.994 140 D CA 1.267 55.306 54.000 0.066 0.000 0.828 140 D CB -0.198 40.652 40.800 0.084 0.000 0.963 140 D HN 0.360 nan 8.370 nan 0.000 0.450 141 Q N 0.011 119.795 119.800 -0.027 0.000 2.152 141 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 141 Q C 1.671 177.612 176.000 -0.099 0.000 0.985 141 Q CA 1.086 56.855 55.803 -0.056 0.000 0.863 141 Q CB -0.064 28.637 28.738 -0.063 0.000 0.904 141 Q HN 0.209 nan 8.270 nan 0.000 0.422 142 K N -0.932 119.367 120.400 -0.168 0.000 2.444 142 K HA 0.057 4.377 4.320 0.000 0.000 0.193 142 K C 0.841 177.395 176.600 -0.078 0.000 1.024 142 K CA 0.428 56.615 56.287 -0.166 0.000 1.077 142 K CB 0.430 32.753 32.500 -0.295 0.000 0.833 142 K HN 0.385 nan 8.250 nan 0.000 0.517 143 G N 1.472 110.249 108.800 -0.039 0.000 2.184 143 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 143 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 143 G C 0.158 175.068 174.900 0.017 0.000 0.975 143 G CA 0.063 45.159 45.100 -0.007 0.000 0.642 143 G HN 0.214 nan 8.290 nan 0.000 0.536 144 I N 2.263 122.849 120.570 0.027 0.000 2.496 144 I HA 0.457 4.627 4.170 0.000 0.000 0.285 144 I C 1.059 177.271 176.117 0.157 0.000 1.080 144 I CA 0.557 61.901 61.300 0.073 0.000 1.404 144 I CB 1.477 39.516 38.000 0.065 0.000 1.403 144 I HN 0.370 nan 8.210 nan 0.000 0.539 145 S N 6.536 122.333 115.700 0.161 0.000 2.621 145 S HA 0.908 5.378 4.470 0.000 0.000 0.302 145 S C -0.610 174.163 174.600 0.288 0.000 1.093 145 S CA -0.581 57.739 58.200 0.199 0.000 1.017 145 S CB 1.762 64.999 63.200 0.063 0.000 1.077 145 S HN 0.539 nan 8.310 nan 0.000 0.517 146 F N -2.692 117.273 119.950 0.026 0.000 2.773 146 F HA 0.825 5.352 4.527 0.000 0.000 0.314 146 F C -0.910 174.902 175.800 0.020 0.000 1.160 146 F CA -1.134 56.885 58.000 0.032 0.000 0.920 146 F CB 0.573 39.604 39.000 0.050 0.000 1.323 146 F HN 0.814 nan 8.300 nan 0.000 0.457 147 K N 1.250 121.590 120.400 -0.099 0.000 2.265 147 K HA 0.714 5.034 4.320 0.000 0.000 0.267 147 K C -0.637 175.947 176.600 -0.027 0.000 0.994 147 K CA -0.661 55.517 56.287 -0.181 0.000 0.860 147 K CB 1.219 33.687 32.500 -0.052 0.000 1.099 147 K HN 0.889 nan 8.250 nan 0.000 0.448 148 S N 0.227 115.844 115.700 -0.138 0.000 2.565 148 S HA 0.475 4.945 4.470 0.000 0.000 0.274 148 S C -0.426 174.209 174.600 0.059 0.000 1.309 148 S CA -0.405 57.852 58.200 0.096 0.000 1.043 148 S CB 0.312 63.526 63.200 0.023 0.000 0.939 148 S HN 0.990 nan 8.310 nan 0.000 0.504 149 C N 7.157 126.511 119.300 0.090 0.000 2.442 149 C HA 0.667 5.127 4.460 0.000 0.000 0.335 149 C C -0.735 174.278 174.990 0.039 0.000 1.134 149 C CA -0.904 58.143 59.018 0.047 0.000 1.344 149 C CB -0.685 27.084 27.740 0.048 0.000 1.956 149 C HN 0.877 nan 8.230 nan 0.000 0.438 150 L N 6.912 128.145 121.223 0.017 0.000 2.307 150 L HA 0.834 5.174 4.340 0.000 0.000 0.282 150 L C -1.106 175.762 176.870 -0.004 0.000 1.051 150 L CA -0.006 54.837 54.840 0.005 0.000 0.804 150 L CB 1.004 43.059 42.059 -0.008 0.000 1.197 150 L HN 0.744 nan 8.230 nan 0.000 0.431 151 L N 4.753 125.969 121.223 -0.012 0.000 2.445 151 L HA 0.476 4.816 4.340 0.000 0.000 0.262 151 L C 0.186 177.034 176.870 -0.036 0.000 0.974 151 L CA -0.671 54.159 54.840 -0.016 0.000 0.822 151 L CB 2.159 44.215 42.059 -0.005 0.000 1.339 151 L HN 0.584 nan 8.230 nan 0.000 0.409 152 N N 1.456 120.133 118.700 -0.038 0.000 2.383 152 N HA 0.191 4.931 4.740 0.000 0.000 0.192 152 N C 0.275 175.762 175.510 -0.038 0.000 1.141 152 N CA 0.206 53.222 53.050 -0.055 0.000 0.851 152 N CB 1.459 39.914 38.487 -0.053 0.000 0.976 152 N HN 0.805 nan 8.380 nan 0.000 0.465 153 G N -1.399 107.389 108.800 -0.020 0.000 2.451 153 G HA2 0.249 4.209 3.960 0.000 0.000 0.292 153 G HA3 0.249 4.209 3.960 0.000 0.000 0.292 153 G C -0.661 174.239 174.900 -0.001 0.000 1.427 153 G CA -0.560 44.536 45.100 -0.006 0.000 0.792 153 G HN -0.117 nan 8.290 nan 0.000 0.498 154 S N -1.455 114.248 115.700 0.004 0.000 3.549 154 S HA -0.216 4.254 4.470 0.000 0.000 0.366 154 S C 1.737 176.340 174.600 0.005 0.000 1.012 154 S CA 0.722 58.925 58.200 0.005 0.000 1.141 154 S CB -1.336 61.865 63.200 0.002 0.000 0.910 154 S HN 1.417 nan 8.310 nan 0.000 0.471 155 V N 0.057 119.976 119.914 0.009 0.000 2.720 155 V HA -0.199 3.921 4.120 0.000 0.000 0.256 155 V C 2.047 178.145 176.094 0.008 0.000 1.082 155 V CA 2.202 64.509 62.300 0.010 0.000 1.101 155 V CB -0.475 31.359 31.823 0.019 0.000 0.693 155 V HN 0.626 nan 8.190 nan 0.000 0.479 156 E N 0.467 120.670 120.200 0.005 0.000 2.427 156 E HA -0.090 4.260 4.350 0.000 0.000 0.196 156 E C 2.051 178.652 176.600 0.002 0.000 1.028 156 E CA 0.903 57.303 56.400 0.000 0.000 0.864 156 E CB -0.329 29.369 29.700 -0.003 0.000 0.813 156 E HN 0.635 nan 8.360 nan 0.000 0.514 157 V N -0.390 119.526 119.914 0.004 0.000 2.392 157 V HA -0.296 3.824 4.120 0.000 0.000 0.249 157 V C 2.357 178.456 176.094 0.007 0.000 1.059 157 V CA 1.520 63.823 62.300 0.005 0.000 1.051 157 V CB -1.296 30.530 31.823 0.005 0.000 0.658 157 V HN 0.280 nan 8.190 nan 0.000 0.455 158 A N 1.643 124.469 122.820 0.009 0.000 1.881 158 A HA -0.218 4.102 4.320 0.000 0.000 0.219 158 A C 0.793 178.387 177.584 0.016 0.000 1.215 158 A CA 2.847 54.892 52.037 0.014 0.000 0.648 158 A CB -2.195 16.816 19.000 0.019 0.000 0.832 158 A HN 0.604 nan 8.150 nan 0.000 0.455 159 P HA -0.136 nan 4.420 nan 0.000 0.212 159 P C 1.595 178.904 177.300 0.015 0.000 1.180 159 P CA 1.327 64.437 63.100 0.017 0.000 0.906 159 P CB -0.175 31.533 31.700 0.014 0.000 0.782 160 R N -0.755 119.752 120.500 0.011 0.000 2.341 160 R HA 0.006 4.346 4.340 0.000 0.000 0.213 160 R C 1.556 177.862 176.300 0.010 0.000 1.082 160 R CA 0.971 57.077 56.100 0.010 0.000 1.017 160 R CB -0.474 29.830 30.300 0.007 0.000 0.860 160 R HN 0.146 nan 8.270 nan 0.000 0.473 161 A N -1.075 121.751 122.820 0.011 0.000 2.348 161 A HA 0.278 4.598 4.320 0.000 0.000 0.224 161 A C 1.202 178.793 177.584 0.012 0.000 1.227 161 A CA 0.570 52.613 52.037 0.010 0.000 0.885 161 A CB 0.508 19.513 19.000 0.009 0.000 0.933 161 A HN 0.350 nan 8.150 nan 0.000 0.506 162 G N -0.629 108.180 108.800 0.014 0.000 2.143 162 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 162 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 162 G C 0.782 175.693 174.900 0.018 0.000 0.981 162 G CA 0.531 45.640 45.100 0.016 0.000 0.665 162 G HN 0.418 nan 8.290 nan 0.000 0.528 163 L N -0.862 120.372 121.223 0.019 0.000 2.249 163 L HA 0.561 4.901 4.340 0.000 0.000 0.207 163 L C 1.417 178.305 176.870 0.029 0.000 1.090 163 L CA 1.336 56.188 54.840 0.021 0.000 0.802 163 L CB -0.280 41.789 42.059 0.018 0.000 0.947 163 L HN 0.701 nan 8.230 nan 0.000 0.453 164 A N -1.025 121.815 122.820 0.033 0.000 2.599 164 A HA 0.392 4.712 4.320 0.000 0.000 0.290 164 A C -0.627 176.984 177.584 0.045 0.000 1.101 164 A CA -0.550 51.514 52.037 0.045 0.000 0.674 164 A CB 1.029 20.060 19.000 0.052 0.000 1.277 164 A HN -0.031 nan 8.150 nan 0.000 0.419 165 D N -0.007 120.428 120.400 0.058 0.000 2.271 165 D HA 0.392 5.032 4.640 0.000 0.000 0.206 165 D C 0.746 177.081 176.300 0.057 0.000 0.967 165 D CA 1.831 55.868 54.000 0.061 0.000 0.867 165 D CB 0.576 41.422 40.800 0.077 0.000 0.960 165 D HN 0.889 nan 8.370 nan 0.000 0.509 166 A N 0.052 122.903 122.820 0.051 0.000 2.599 166 A HA 0.594 4.914 4.320 0.000 0.000 0.290 166 A C -1.400 176.190 177.584 0.009 0.000 1.101 166 A CA -0.769 51.283 52.037 0.024 0.000 0.674 166 A CB 1.101 20.118 19.000 0.029 0.000 1.277 166 A HN 0.041 nan 8.150 nan 0.000 0.419 167 I N -2.232 118.327 120.570 -0.019 0.000 2.957 167 I HA 0.859 5.029 4.170 0.000 0.000 0.310 167 I C -0.405 175.683 176.117 -0.048 0.000 1.063 167 I CA -1.047 60.242 61.300 -0.018 0.000 1.033 167 I CB 1.651 39.646 38.000 -0.008 0.000 1.230 167 I HN 0.810 nan 8.210 nan 0.000 0.447 168 C N 3.271 122.552 119.300 -0.032 0.000 2.344 168 C HA 0.804 5.264 4.460 0.000 0.000 0.326 168 C C -1.136 173.853 174.990 -0.001 0.000 1.201 168 C CA 0.106 59.094 59.018 -0.051 0.000 1.410 168 C CB -0.544 27.157 27.740 -0.066 0.000 2.070 168 C HN 0.896 nan 8.230 nan 0.000 0.445 169 D N 3.101 123.489 120.400 -0.019 0.000 2.570 169 D HA 0.442 5.082 4.640 0.000 0.000 0.244 169 D C -0.837 175.460 176.300 -0.005 0.000 1.178 169 D CA -0.421 53.594 54.000 0.024 0.000 0.881 169 D CB 1.679 42.491 40.800 0.019 0.000 1.453 169 D HN 0.625 nan 8.370 nan 0.000 0.447 170 L N 1.269 122.508 121.223 0.027 0.000 2.513 170 L HA 0.273 4.613 4.340 0.000 0.000 0.272 170 L C -0.205 176.662 176.870 -0.005 0.000 1.187 170 L CA -0.095 54.745 54.840 -0.001 0.000 0.895 170 L CB 0.490 42.571 42.059 0.036 0.000 1.147 170 L HN 0.105 nan 8.230 nan 0.000 0.483 171 V N 2.381 122.282 119.914 -0.021 0.000 2.823 171 V HA 0.496 4.616 4.120 0.000 0.000 0.312 171 V C 0.229 176.315 176.094 -0.014 0.000 1.072 171 V CA -0.058 62.229 62.300 -0.021 0.000 0.937 171 V CB 1.899 33.699 31.823 -0.038 0.000 1.013 171 V HN 0.981 nan 8.190 nan 0.000 0.430 172 S N 0.989 116.684 115.700 -0.007 0.000 3.952 172 S HA -0.028 4.442 4.470 0.000 0.000 0.211 172 S C 1.757 176.355 174.600 -0.003 0.000 1.098 172 S CA 0.707 58.905 58.200 -0.003 0.000 0.954 172 S CB 0.156 63.359 63.200 0.005 0.000 1.222 172 S HN 0.882 nan 8.310 nan 0.000 0.585 173 T N -0.344 114.210 114.554 -0.001 0.000 2.951 173 T HA 0.339 4.689 4.350 0.000 0.000 0.268 173 T C 1.833 176.529 174.700 -0.007 0.000 1.073 173 T CA 1.985 64.084 62.100 -0.001 0.000 1.134 173 T CB -0.837 68.031 68.868 0.001 0.000 0.884 173 T HN 1.730 nan 8.240 nan 0.000 0.479 174 G N 0.498 109.291 108.800 -0.011 0.000 2.199 174 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 174 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 174 G C 1.318 176.210 174.900 -0.014 0.000 0.982 174 G CA 0.720 45.810 45.100 -0.017 0.000 0.632 174 G HN 1.149 nan 8.290 nan 0.000 0.529 175 A N 0.040 122.855 122.820 -0.008 0.000 1.881 175 A HA -0.094 4.226 4.320 0.000 0.000 0.219 175 A C 2.512 180.092 177.584 -0.007 0.000 1.215 175 A CA 3.351 55.384 52.037 -0.006 0.000 0.648 175 A CB -1.324 17.675 19.000 -0.003 0.000 0.832 175 A HN 1.037 nan 8.150 nan 0.000 0.455 176 T N 0.390 114.940 114.554 -0.006 0.000 2.684 176 T HA -0.118 4.232 4.350 0.000 0.000 0.267 176 T C 1.839 176.533 174.700 -0.009 0.000 1.036 176 T CA 1.439 63.536 62.100 -0.006 0.000 1.148 176 T CB -0.466 68.400 68.868 -0.003 0.000 0.863 176 T HN 0.359 nan 8.240 nan 0.000 0.436 177 L N 0.980 122.194 121.223 -0.015 0.000 1.971 177 L HA -0.220 4.120 4.340 0.000 0.000 0.215 177 L C 3.363 180.222 176.870 -0.018 0.000 1.072 177 L CA 2.245 57.072 54.840 -0.022 0.000 0.758 177 L CB -1.128 40.910 42.059 -0.034 0.000 0.889 177 L HN 0.451 nan 8.230 nan 0.000 0.433 178 E N 0.226 120.416 120.200 -0.016 0.000 2.021 178 E HA -0.283 4.067 4.350 0.000 0.000 0.200 178 E C 2.232 178.827 176.600 -0.008 0.000 1.015 178 E CA 1.745 58.137 56.400 -0.012 0.000 0.824 178 E CB -1.214 28.480 29.700 -0.010 0.000 0.762 178 E HN 0.570 nan 8.360 nan 0.000 0.454 179 A N 0.971 123.788 122.820 -0.006 0.000 2.023 179 A HA -0.246 4.074 4.320 0.000 0.000 0.223 179 A C 1.834 179.416 177.584 -0.003 0.000 1.180 179 A CA 1.907 53.942 52.037 -0.004 0.000 0.659 179 A CB -0.358 18.640 19.000 -0.003 0.000 0.817 179 A HN 0.497 nan 8.150 nan 0.000 0.466 180 N N -1.282 117.415 118.700 -0.005 0.000 2.328 180 N HA 0.264 5.004 4.740 0.000 0.000 0.247 180 N C 0.865 176.372 175.510 -0.005 0.000 1.165 180 N CA 0.742 53.789 53.050 -0.004 0.000 0.873 180 N CB 0.535 39.020 38.487 -0.004 0.000 1.125 180 N HN 0.617 nan 8.380 nan 0.000 0.513 181 G N 0.957 109.753 108.800 -0.005 0.000 2.168 181 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 181 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 181 G C -0.040 174.855 174.900 -0.009 0.000 0.997 181 G CA 0.418 45.516 45.100 -0.004 0.000 0.708 181 G HN 0.296 nan 8.290 nan 0.000 0.520 182 L N -1.031 120.181 121.223 -0.017 0.000 2.319 182 L HA 0.881 5.221 4.340 0.000 0.000 0.267 182 L C 0.534 177.378 176.870 -0.042 0.000 1.011 182 L CA -1.386 53.435 54.840 -0.031 0.000 0.818 182 L CB 2.004 44.041 42.059 -0.037 0.000 1.316 182 L HN 0.362 nan 8.230 nan 0.000 0.432 183 R N 0.428 120.888 120.500 -0.066 0.000 2.621 183 R HA 0.447 4.787 4.340 0.000 0.000 0.284 183 R C -0.839 175.378 176.300 -0.138 0.000 0.998 183 R CA -0.753 55.298 56.100 -0.082 0.000 0.895 183 R CB 1.890 32.150 30.300 -0.067 0.000 1.195 183 R HN 0.601 nan 8.270 nan 0.000 0.450 184 E N 1.455 121.576 120.200 -0.131 0.000 2.458 184 E HA 0.010 4.360 4.350 0.000 0.000 0.264 184 E C -0.465 175.979 176.600 -0.260 0.000 1.097 184 E CA 0.392 56.687 56.400 -0.175 0.000 0.973 184 E CB 1.042 30.668 29.700 -0.123 0.000 0.963 184 E HN 0.454 nan 8.360 nan 0.000 0.451 185 V N 1.297 120.992 119.914 -0.365 0.000 3.103 185 V HA 0.131 4.251 4.120 0.000 0.000 0.250 185 V C -1.131 174.653 176.094 -0.517 0.000 1.749 185 V CA 0.542 62.467 62.300 -0.626 0.000 1.013 185 V CB 0.642 31.757 31.823 -1.179 0.000 0.930 185 V HN 0.798 nan 8.190 nan 0.000 0.384 186 E N -0.134 119.858 120.200 -0.347 0.000 2.397 186 E HA 0.414 4.764 4.350 0.000 0.000 0.293 186 E C -1.673 174.837 176.600 -0.151 0.000 0.930 186 E CA -0.317 56.003 56.400 -0.133 0.000 0.793 186 E CB 2.270 31.996 29.700 0.043 0.000 1.259 186 E HN -0.005 nan 8.360 nan 0.000 0.406 187 V N 6.243 126.095 119.914 -0.104 0.000 2.555 187 V HA 0.136 4.256 4.120 0.000 0.000 0.286 187 V C 1.183 177.167 176.094 -0.184 0.000 1.044 187 V CA 0.319 62.542 62.300 -0.127 0.000 1.026 187 V CB 0.784 32.559 31.823 -0.080 0.000 0.981 187 V HN 0.703 nan 8.190 nan 0.000 0.480 188 I N 2.216 122.610 120.570 -0.293 0.000 4.057 188 I HA 0.458 4.628 4.170 0.000 0.000 0.334 188 I C -0.013 176.021 176.117 -0.139 0.000 1.308 188 I CA 0.242 61.236 61.300 -0.510 0.000 1.125 188 I CB 0.278 37.588 38.000 -1.149 0.000 1.034 188 I HN 0.506 nan 8.210 nan 0.000 0.401 189 Y N 1.274 121.452 120.300 -0.203 0.000 2.357 189 Y HA 0.509 5.059 4.550 0.000 0.000 0.319 189 Y C -1.215 174.613 175.900 -0.119 0.000 1.225 189 Y CA -0.976 57.045 58.100 -0.132 0.000 1.095 189 Y CB 1.160 39.534 38.460 -0.143 0.000 1.302 189 Y HN -0.050 nan 8.280 nan 0.000 0.429 190 R N 3.545 123.823 120.500 -0.370 0.000 2.460 190 R HA 0.696 5.036 4.340 0.000 0.000 0.303 190 R C -0.870 175.211 176.300 -0.365 0.000 0.968 190 R CA -0.847 55.099 56.100 -0.256 0.000 0.889 190 R CB 2.064 32.245 30.300 -0.198 0.000 1.123 190 R HN 0.613 nan 8.270 nan 0.000 0.455 191 S N 1.963 117.579 115.700 -0.141 0.000 2.599 191 S HA 0.619 5.089 4.470 0.000 0.000 0.294 191 S C -1.063 173.500 174.600 -0.061 0.000 1.094 191 S CA -0.844 57.307 58.200 -0.082 0.000 0.931 191 S CB 1.398 64.670 63.200 0.120 0.000 1.093 191 S HN 0.436 nan 8.310 nan 0.000 0.488 192 K N 0.860 121.222 120.400 -0.064 0.000 2.466 192 K HA 0.664 4.984 4.320 0.000 0.000 0.260 192 K C -0.395 176.137 176.600 -0.113 0.000 1.011 192 K CA -0.918 55.314 56.287 -0.092 0.000 0.871 192 K CB 1.479 33.901 32.500 -0.130 0.000 1.404 192 K HN 0.790 nan 8.250 nan 0.000 0.450 193 A N 0.547 123.236 122.820 -0.218 0.000 2.507 193 A HA 0.315 4.635 4.320 0.000 0.000 0.235 193 A C 0.426 177.870 177.584 -0.233 0.000 1.070 193 A CA 0.021 51.904 52.037 -0.256 0.000 0.768 193 A CB -0.536 18.122 19.000 -0.570 0.000 1.011 193 A HN 0.887 nan 8.150 nan 0.000 0.502 194 C N -0.104 119.118 119.300 -0.131 0.000 3.323 194 C HA 0.802 5.262 4.460 0.000 0.000 0.324 194 C C -0.826 174.142 174.990 -0.036 0.000 1.428 194 C CA -0.998 57.969 59.018 -0.086 0.000 1.368 194 C CB 0.593 28.322 27.740 -0.019 0.000 1.731 194 C HN 1.176 nan 8.230 nan 0.000 0.455 195 L N 2.586 123.809 121.223 0.001 0.000 2.319 195 L HA 0.828 5.168 4.340 0.000 0.000 0.281 195 L C -0.337 176.576 176.870 0.071 0.000 1.005 195 L CA -0.517 54.341 54.840 0.031 0.000 0.828 195 L CB 0.898 42.977 42.059 0.032 0.000 1.227 195 L HN 0.851 nan 8.230 nan 0.000 0.415 196 I N 1.122 121.738 120.570 0.077 0.000 2.603 196 I HA 0.611 4.781 4.170 0.000 0.000 0.300 196 I C -0.762 175.438 176.117 0.138 0.000 1.017 196 I CA -0.716 60.666 61.300 0.137 0.000 1.098 196 I CB 1.891 39.959 38.000 0.113 0.000 1.279 196 I HN 0.657 nan 8.210 nan 0.000 0.437 197 Q N 4.080 124.008 119.800 0.214 0.000 2.306 197 Q HA 0.377 4.717 4.340 0.000 0.000 0.265 197 Q C -0.610 175.494 176.000 0.173 0.000 1.022 197 Q CA -1.069 54.864 55.803 0.217 0.000 0.853 197 Q CB 2.123 31.051 28.738 0.316 0.000 1.327 197 Q HN 0.746 nan 8.270 nan 0.000 0.449 198 R N 1.970 122.541 120.500 0.118 0.000 2.694 198 R HA 0.031 4.372 4.340 0.000 0.000 0.268 198 R C -0.597 175.704 176.300 0.003 0.000 1.061 198 R CA -0.191 55.937 56.100 0.047 0.000 1.133 198 R CB 0.423 30.747 30.300 0.040 0.000 1.020 198 R HN 0.568 nan 8.270 nan 0.000 0.475 199 D N 0.524 120.847 120.400 -0.129 0.000 2.368 199 D HA 0.373 5.013 4.640 0.000 0.000 0.240 199 D C 0.124 176.435 176.300 0.019 0.000 1.169 199 D CA 1.858 55.739 54.000 -0.200 0.000 0.906 199 D CB 0.618 41.297 40.800 -0.201 0.000 1.187 199 D HN 0.843 nan 8.370 nan 0.000 0.435 200 G N 1.411 110.266 108.800 0.091 0.000 2.663 200 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 200 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 200 G C -0.755 174.224 174.900 0.131 0.000 1.288 200 G CA -0.254 44.905 45.100 0.099 0.000 0.836 200 G HN 0.811 nan 8.290 nan 0.000 0.584 201 E N 0.096 120.349 120.200 0.089 0.000 2.498 201 E HA 0.364 4.714 4.350 0.000 0.000 0.252 201 E C 0.328 176.967 176.600 0.066 0.000 1.025 201 E CA -0.094 56.350 56.400 0.073 0.000 0.938 201 E CB 0.658 30.387 29.700 0.048 0.000 0.947 201 E HN 0.375 nan 8.360 nan 0.000 0.478 202 M N 3.505 123.145 119.600 0.066 0.000 2.088 202 M HA 0.137 4.617 4.480 0.000 0.000 0.346 202 M C -0.012 176.308 176.300 0.033 0.000 1.111 202 M CA -0.523 54.811 55.300 0.056 0.000 1.017 202 M CB 1.300 33.941 32.600 0.069 0.000 1.568 202 M HN 0.759 nan 8.290 nan 0.000 0.445 203 E N 2.526 122.743 120.200 0.029 0.000 2.653 203 E HA -0.130 4.220 4.350 0.000 0.000 0.264 203 E C 0.998 177.606 176.600 0.014 0.000 0.949 203 E CA 1.050 57.462 56.400 0.020 0.000 0.953 203 E CB 0.851 30.562 29.700 0.019 0.000 0.925 203 E HN 0.837 nan 8.360 nan 0.000 0.475 204 E N 2.885 123.090 120.200 0.009 0.000 2.114 204 E HA -0.286 4.064 4.350 0.000 0.000 0.199 204 E C 1.878 178.481 176.600 0.005 0.000 1.008 204 E CA 2.121 58.524 56.400 0.005 0.000 0.810 204 E CB -0.647 29.055 29.700 0.003 0.000 0.739 204 E HN 0.621 nan 8.360 nan 0.000 0.456 205 S N 0.621 116.325 115.700 0.007 0.000 2.357 205 S HA -0.172 4.298 4.470 0.000 0.000 0.221 205 S C 2.157 176.762 174.600 0.009 0.000 1.031 205 S CA 1.667 59.871 58.200 0.007 0.000 0.982 205 S CB -0.180 63.024 63.200 0.007 0.000 0.853 205 S HN 0.645 nan 8.310 nan 0.000 0.458 206 K N 0.335 120.742 120.400 0.013 0.000 2.365 206 K HA 0.147 4.467 4.320 0.000 0.000 0.197 206 K C 2.264 178.874 176.600 0.017 0.000 1.042 206 K CA 0.726 57.022 56.287 0.016 0.000 0.987 206 K CB -0.169 32.343 32.500 0.021 0.000 0.779 206 K HN 0.287 nan 8.250 nan 0.000 0.484 207 Q N 1.899 121.707 119.800 0.014 0.000 2.083 207 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 207 Q C 1.971 177.973 176.000 0.004 0.000 0.969 207 Q CA 1.588 57.396 55.803 0.009 0.000 0.838 207 Q CB 0.011 28.750 28.738 0.002 0.000 0.900 207 Q HN 0.363 nan 8.270 nan 0.000 0.436 208 Q N -0.859 118.943 119.800 0.003 0.000 2.170 208 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 208 Q C 1.754 177.756 176.000 0.004 0.000 0.976 208 Q CA 1.202 57.005 55.803 0.001 0.000 0.858 208 Q CB -0.029 28.709 28.738 0.001 0.000 0.907 208 Q HN 0.354 nan 8.270 nan 0.000 0.433 209 L N 0.051 121.279 121.223 0.008 0.000 2.095 209 L HA -0.056 4.284 4.340 0.000 0.000 0.204 209 L C 1.825 178.703 176.870 0.013 0.000 1.080 209 L CA 1.280 56.126 54.840 0.010 0.000 0.759 209 L CB -0.226 41.840 42.059 0.011 0.000 0.914 209 L HN 0.180 nan 8.230 nan 0.000 0.439 210 I N 0.070 120.649 120.570 0.016 0.000 2.151 210 I HA -0.353 3.817 4.170 0.000 0.000 0.243 210 I C 1.941 178.067 176.117 0.014 0.000 1.080 210 I CA 1.620 62.932 61.300 0.020 0.000 1.339 210 I CB -0.489 37.527 38.000 0.027 0.000 1.039 210 I HN 0.298 nan 8.210 nan 0.000 0.409 211 D N 0.472 120.876 120.400 0.006 0.000 2.144 211 D HA -0.208 4.432 4.640 0.000 0.000 0.199 211 D C 2.039 178.341 176.300 0.004 0.000 0.984 211 D CA 1.175 55.175 54.000 0.000 0.000 0.834 211 D CB -0.196 40.600 40.800 -0.006 0.000 0.955 211 D HN 0.330 nan 8.370 nan 0.000 0.465 212 K N 0.335 120.738 120.400 0.005 0.000 2.002 212 K HA -0.140 4.180 4.320 0.000 0.000 0.209 212 K C 2.034 178.639 176.600 0.009 0.000 1.048 212 K CA 0.789 57.079 56.287 0.006 0.000 0.930 212 K CB -0.341 32.163 32.500 0.006 0.000 0.714 212 K HN 0.005 nan 8.250 nan 0.000 0.438 213 L N 1.415 122.646 121.223 0.013 0.000 1.989 213 L HA -0.125 4.215 4.340 0.000 0.000 0.211 213 L C 2.190 179.072 176.870 0.020 0.000 1.071 213 L CA 1.574 56.424 54.840 0.018 0.000 0.749 213 L CB -0.968 41.104 42.059 0.021 0.000 0.890 213 L HN 0.408 nan 8.230 nan 0.000 0.431 214 L N -0.692 120.543 121.223 0.020 0.000 1.997 214 L HA -0.301 4.039 4.340 0.000 0.000 0.216 214 L C 2.382 179.262 176.870 0.016 0.000 1.074 214 L CA 2.725 57.576 54.840 0.019 0.000 0.763 214 L CB -1.105 40.962 42.059 0.015 0.000 0.890 214 L HN 0.412 nan 8.230 nan 0.000 0.434 215 T N -0.831 113.730 114.554 0.011 0.000 2.720 215 T HA -0.239 4.111 4.350 0.000 0.000 0.268 215 T C 1.961 176.669 174.700 0.013 0.000 1.037 215 T CA 1.781 63.887 62.100 0.010 0.000 1.144 215 T CB -0.251 68.621 68.868 0.006 0.000 0.864 215 T HN 0.322 nan 8.240 nan 0.000 0.444 216 R N 0.469 120.978 120.500 0.014 0.000 2.083 216 R HA 0.006 4.346 4.340 0.000 0.000 0.237 216 R C 2.468 178.782 176.300 0.024 0.000 1.137 216 R CA 1.322 57.432 56.100 0.016 0.000 0.951 216 R CB -0.529 29.780 30.300 0.016 0.000 0.851 216 R HN 0.398 nan 8.270 nan 0.000 0.434 217 I N 0.541 121.129 120.570 0.029 0.000 2.118 217 I HA -0.357 3.813 4.170 0.000 0.000 0.241 217 I C 2.590 178.728 176.117 0.035 0.000 1.070 217 I CA 1.636 62.960 61.300 0.040 0.000 1.327 217 I CB -0.571 37.455 38.000 0.043 0.000 1.034 217 I HN 0.251 nan 8.210 nan 0.000 0.405 218 Q N 1.638 121.454 119.800 0.025 0.000 2.096 218 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 218 Q C 2.066 178.080 176.000 0.023 0.000 0.982 218 Q CA 2.397 58.213 55.803 0.022 0.000 0.850 218 Q CB -0.792 27.955 28.738 0.015 0.000 0.901 218 Q HN 0.485 nan 8.270 nan 0.000 0.422 219 G N -0.379 108.433 108.800 0.020 0.000 2.402 219 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 219 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 219 G C 1.454 176.367 174.900 0.022 0.000 1.162 219 G CA 0.953 46.064 45.100 0.018 0.000 0.777 219 G HN 0.301 nan 8.290 nan 0.000 0.539 220 V N 1.075 121.005 119.914 0.027 0.000 2.343 220 V HA -0.146 3.974 4.120 0.000 0.000 0.247 220 V C 2.768 178.885 176.094 0.039 0.000 1.051 220 V CA 1.557 63.876 62.300 0.031 0.000 1.036 220 V CB -0.372 31.473 31.823 0.037 0.000 0.654 220 V HN 0.377 nan 8.190 nan 0.000 0.451 221 I N -0.689 119.909 120.570 0.046 0.000 2.252 221 I HA -0.253 3.917 4.170 0.000 0.000 0.245 221 I C 2.703 178.842 176.117 0.037 0.000 1.102 221 I CA 1.419 62.750 61.300 0.051 0.000 1.385 221 I CB -0.390 37.641 38.000 0.051 0.000 1.064 221 I HN 0.329 nan 8.210 nan 0.000 0.414 222 Q N 0.522 120.340 119.800 0.030 0.000 2.061 222 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 222 Q C 2.473 178.489 176.000 0.026 0.000 0.984 222 Q CA 2.059 57.878 55.803 0.027 0.000 0.846 222 Q CB -0.294 28.458 28.738 0.023 0.000 0.902 222 Q HN 0.608 nan 8.270 nan 0.000 0.421 223 A N 1.778 124.612 122.820 0.024 0.000 1.902 223 A HA -0.214 4.106 4.320 0.000 0.000 0.217 223 A C 1.969 179.564 177.584 0.019 0.000 1.181 223 A CA 1.680 53.728 52.037 0.020 0.000 0.623 223 A CB -0.546 18.462 19.000 0.013 0.000 0.818 223 A HN 0.428 nan 8.150 nan 0.000 0.443 224 R N -0.524 119.988 120.500 0.021 0.000 2.236 224 R HA 0.077 4.417 4.340 0.000 0.000 0.208 224 R C 1.313 177.622 176.300 0.016 0.000 1.036 224 R CA 1.309 57.419 56.100 0.017 0.000 1.001 224 R CB -0.211 30.102 30.300 0.021 0.000 0.896 224 R HN 0.597 nan 8.270 nan 0.000 0.464 225 E N 1.245 121.459 120.200 0.023 0.000 2.132 225 E HA 0.093 4.443 4.350 0.000 0.000 0.193 225 E C 0.095 176.708 176.600 0.021 0.000 0.951 225 E CA 0.184 56.598 56.400 0.023 0.000 0.843 225 E CB 0.358 30.078 29.700 0.033 0.000 0.807 225 E HN 0.156 nan 8.360 nan 0.000 0.467 226 S N 1.160 116.876 115.700 0.027 0.000 2.580 226 S HA 0.159 4.629 4.470 0.000 0.000 0.266 226 S C 0.135 174.755 174.600 0.034 0.000 1.354 226 S CA 0.102 58.321 58.200 0.032 0.000 1.008 226 S CB 0.526 63.749 63.200 0.038 0.000 0.898 226 S HN 0.047 nan 8.310 nan 0.000 0.555 227 K N 0.474 120.901 120.400 0.045 0.000 2.556 227 K HA 0.248 4.568 4.320 0.000 0.000 0.274 227 K C -1.752 174.911 176.600 0.106 0.000 0.966 227 K CA -0.600 55.722 56.287 0.058 0.000 0.865 227 K CB 1.799 34.305 32.500 0.010 0.000 1.444 227 K HN 0.671 nan 8.250 nan 0.000 0.433 228 Y N 2.480 122.778 120.300 -0.004 0.000 2.331 228 Y HA 0.479 5.029 4.550 -0.000 0.000 0.338 228 Y C -0.608 175.303 175.900 0.018 0.000 0.976 228 Y CA -0.753 57.354 58.100 0.012 0.000 1.137 228 Y CB 0.715 39.182 38.460 0.011 0.000 1.172 228 Y HN 0.404 nan 8.280 nan 0.000 0.478 229 I N 7.906 128.164 120.570 -0.520 0.000 2.433 229 I HA 0.405 4.575 4.170 0.000 0.000 0.292 229 I C -0.804 175.068 176.117 -0.409 0.000 1.001 229 I CA -0.849 60.250 61.300 -0.335 0.000 1.119 229 I CB 1.908 39.792 38.000 -0.194 0.000 1.289 229 I HN 0.635 nan 8.210 nan 0.000 0.438 230 M N 6.998 126.456 119.600 -0.236 0.000 2.067 230 M HA 0.471 4.951 4.480 0.000 0.000 0.286 230 M C -0.751 175.451 176.300 -0.163 0.000 0.922 230 M CA -0.171 55.026 55.300 -0.171 0.000 0.937 230 M CB 2.166 34.772 32.600 0.010 0.000 1.550 230 M HN 0.564 nan 8.290 nan 0.000 0.433 231 M N 0.545 120.039 119.600 -0.176 0.000 2.758 231 M HA 0.505 4.985 4.480 0.000 0.000 0.281 231 M C -0.837 175.462 176.300 -0.001 0.000 1.082 231 M CA -0.811 54.410 55.300 -0.130 0.000 0.866 231 M CB 1.524 34.076 32.600 -0.081 0.000 1.662 231 M HN 0.405 nan 8.290 nan 0.000 0.515 232 H N 0.115 119.138 119.070 -0.079 0.000 2.638 232 H HA 0.457 5.013 4.556 0.000 0.000 0.317 232 H C -0.846 174.448 175.328 -0.056 0.000 1.006 232 H CA -1.212 54.797 56.048 -0.064 0.000 1.222 232 H CB 1.159 30.900 29.762 -0.036 0.000 1.419 232 H HN 0.668 nan 8.280 nan 0.000 0.489 233 A N 4.844 127.680 122.820 0.026 0.000 2.898 233 A HA 0.302 4.622 4.320 0.000 0.000 0.288 233 A C -1.500 176.076 177.584 -0.013 0.000 1.771 233 A CA -0.394 51.636 52.037 -0.013 0.000 1.383 233 A CB -1.357 17.620 19.000 -0.038 0.000 1.028 233 A HN 0.665 nan 8.150 nan 0.000 0.595 234 P HA 0.128 nan 4.420 nan 0.000 0.258 234 P C 1.400 178.696 177.300 -0.006 0.000 1.563 234 P CA 0.733 63.834 63.100 0.002 0.000 1.241 234 P CB -0.996 30.711 31.700 0.012 0.000 1.811 235 T N -0.850 113.695 114.554 -0.014 0.000 2.594 235 T HA -0.339 4.011 4.350 0.000 0.000 0.266 235 T C 1.759 176.454 174.700 -0.010 0.000 1.070 235 T CA 2.759 64.850 62.100 -0.015 0.000 1.166 235 T CB -1.210 67.647 68.868 -0.018 0.000 0.862 235 T HN 0.522 nan 8.240 nan 0.000 0.436 236 E N 2.343 122.538 120.200 -0.007 0.000 2.012 236 E HA -0.040 4.310 4.350 0.000 0.000 0.211 236 E C 2.144 178.742 176.600 -0.004 0.000 1.029 236 E CA 2.176 58.573 56.400 -0.005 0.000 0.867 236 E CB -1.534 28.163 29.700 -0.004 0.000 0.790 236 E HN 1.161 nan 8.360 nan 0.000 0.482 237 R N 0.339 120.838 120.500 -0.003 0.000 3.641 237 R HA 0.542 4.882 4.340 0.000 0.000 0.189 237 R C 1.365 177.663 176.300 -0.003 0.000 1.706 237 R CA 0.831 56.930 56.100 -0.002 0.000 1.311 237 R CB -1.392 28.909 30.300 0.001 0.000 1.330 237 R HN 0.556 nan 8.270 nan 0.000 0.727 238 L N -0.608 120.612 121.223 -0.005 0.000 2.470 238 L HA 0.211 4.551 4.340 0.000 0.000 0.219 238 L C 0.980 177.845 176.870 -0.008 0.000 1.071 238 L CA 0.852 55.688 54.840 -0.007 0.000 0.850 238 L CB 0.642 42.695 42.059 -0.009 0.000 1.040 238 L HN 0.564 nan 8.230 nan 0.000 0.475 239 D N -0.051 120.345 120.400 -0.006 0.000 2.123 239 D HA -0.197 4.443 4.640 0.000 0.000 0.200 239 D C 1.627 177.924 176.300 -0.006 0.000 0.976 239 D CA 1.351 55.348 54.000 -0.006 0.000 0.831 239 D CB -0.306 40.491 40.800 -0.005 0.000 0.974 239 D HN 0.438 nan 8.370 nan 0.000 0.469 240 E N 0.881 121.078 120.200 -0.004 0.000 2.455 240 E HA -0.096 4.254 4.350 0.000 0.000 0.202 240 E C 1.632 178.230 176.600 -0.004 0.000 1.045 240 E CA 0.327 56.725 56.400 -0.004 0.000 0.872 240 E CB -0.002 29.698 29.700 -0.001 0.000 0.792 240 E HN 0.189 nan 8.360 nan 0.000 0.542 241 V N 1.385 121.295 119.914 -0.007 0.000 2.251 241 V HA -0.207 3.913 4.120 0.000 0.000 0.237 241 V C 2.187 178.274 176.094 -0.012 0.000 1.040 241 V CA 1.358 63.652 62.300 -0.010 0.000 1.005 241 V CB -0.412 31.403 31.823 -0.013 0.000 0.645 241 V HN 0.159 nan 8.190 nan 0.000 0.458 242 I N 1.258 121.821 120.570 -0.013 0.000 2.367 242 I HA -0.313 3.857 4.170 0.000 0.000 0.256 242 I C 2.501 178.612 176.117 -0.011 0.000 1.132 242 I CA 1.626 62.918 61.300 -0.013 0.000 1.397 242 I CB -0.868 37.125 38.000 -0.011 0.000 1.074 242 I HN 0.300 nan 8.210 nan 0.000 0.435 243 A N 1.267 124.081 122.820 -0.010 0.000 1.835 243 A HA -0.151 4.169 4.320 0.000 0.000 0.215 243 A C 2.165 179.743 177.584 -0.012 0.000 1.199 243 A CA 1.739 53.770 52.037 -0.010 0.000 0.615 243 A CB -1.100 17.894 19.000 -0.009 0.000 0.838 243 A HN 0.425 nan 8.150 nan 0.000 0.444 244 L N -0.822 120.395 121.223 -0.010 0.000 2.549 244 L HA 0.008 4.348 4.340 0.000 0.000 0.230 244 L C 0.530 177.394 176.870 -0.011 0.000 1.162 244 L CA 0.483 55.316 54.840 -0.011 0.000 0.834 244 L CB -0.446 41.611 42.059 -0.005 0.000 0.947 244 L HN 0.261 nan 8.230 nan 0.000 0.452 245 L N 1.115 122.332 121.223 -0.011 0.000 2.581 245 L HA 0.323 4.663 4.340 0.000 0.000 0.241 245 L C -2.138 174.727 176.870 -0.009 0.000 1.265 245 L CA -1.688 53.146 54.840 -0.011 0.000 0.954 245 L CB 0.641 42.690 42.059 -0.018 0.000 1.269 245 L HN -0.120 nan 8.230 nan 0.000 0.475 246 P HA -0.005 nan 4.420 nan 0.000 0.258 246 P C 0.953 178.254 177.300 0.001 0.000 1.214 246 P CA 0.329 63.426 63.100 -0.005 0.000 0.872 246 P CB 0.963 32.659 31.700 -0.007 0.000 0.890 247 G N 3.300 112.100 108.800 0.001 0.000 2.417 247 G HA2 0.060 4.020 3.960 0.000 0.000 0.212 247 G HA3 0.060 4.020 3.960 0.000 0.000 0.212 247 G C 1.122 176.029 174.900 0.012 0.000 1.187 247 G CA 0.903 46.006 45.100 0.005 0.000 0.804 247 G HN 0.575 nan 8.290 nan 0.000 0.534 248 A N -0.849 121.976 122.820 0.010 0.000 2.617 248 A HA -0.291 4.029 4.320 0.000 0.000 0.236 248 A C 1.912 179.505 177.584 0.015 0.000 0.551 248 A CA 3.013 55.056 52.037 0.011 0.000 1.144 248 A CB -1.796 17.212 19.000 0.012 0.000 1.384 248 A HN 1.388 nan 8.150 nan 0.000 0.694 249 E N -0.972 119.241 120.200 0.021 0.000 2.250 249 E HA 0.393 4.743 4.350 0.000 0.000 0.192 249 E C 0.823 177.438 176.600 0.026 0.000 0.986 249 E CA 1.846 58.262 56.400 0.027 0.000 0.849 249 E CB -0.035 29.688 29.700 0.039 0.000 0.797 249 E HN 2.308 nan 8.360 nan 0.000 0.482 250 R N -1.218 119.296 120.500 0.022 0.000 1.006 250 R HA -0.063 4.277 4.340 0.000 0.000 0.432 250 R C -2.801 173.514 176.300 0.026 0.000 1.343 250 R CA 0.363 56.475 56.100 0.020 0.000 0.824 250 R CB -2.091 28.220 30.300 0.019 0.000 2.802 250 R HN 0.265 nan 8.270 nan 0.000 0.525 251 P HA 0.051 nan 4.420 nan 0.000 0.273 251 P C -0.711 176.609 177.300 0.034 0.000 1.237 251 P CA 0.147 63.255 63.100 0.014 0.000 0.813 251 P CB 0.428 32.126 31.700 -0.003 0.000 0.930 252 T N 1.198 115.778 114.554 0.044 0.000 2.937 252 T HA 0.502 4.852 4.350 0.000 0.000 0.297 252 T C -0.284 174.442 174.700 0.044 0.000 0.991 252 T CA -0.453 61.690 62.100 0.071 0.000 0.990 252 T CB 0.400 69.353 68.868 0.142 0.000 0.991 252 T HN 0.141 nan 8.240 nan 0.000 0.440 253 I N 3.613 124.201 120.570 0.031 0.000 2.377 253 I HA 0.577 4.747 4.170 0.000 0.000 0.293 253 I C -0.598 175.534 176.117 0.026 0.000 0.987 253 I CA -0.909 60.395 61.300 0.006 0.000 1.185 253 I CB 1.337 39.336 38.000 -0.003 0.000 1.341 253 I HN 0.446 nan 8.210 nan 0.000 0.455 254 L N 5.792 127.022 121.223 0.012 0.000 2.408 254 L HA 0.679 5.019 4.340 0.000 0.000 0.268 254 L C -2.125 174.747 176.870 0.004 0.000 0.986 254 L CA -1.264 53.596 54.840 0.034 0.000 0.820 254 L CB 2.285 44.402 42.059 0.097 0.000 1.303 254 L HN 0.495 nan 8.230 nan 0.000 0.411 255 P HA 0.790 nan 4.420 nan 0.000 0.278 255 P C -0.821 176.474 177.300 -0.008 0.000 1.238 255 P CA 0.060 63.155 63.100 -0.008 0.000 0.794 255 P CB 1.130 32.829 31.700 -0.003 0.000 0.955 265 M N 1.729 121.125 119.600 -0.340 0.000 2.572 265 M HA 0.607 5.087 4.480 0.000 0.000 0.299 265 M C -1.548 174.347 176.300 -0.675 0.000 1.205 265 M CA -0.480 54.599 55.300 -0.368 0.000 0.876 265 M CB 2.414 34.905 32.600 -0.182 0.000 1.728 265 M HN 0.797 nan 8.290 nan 0.000 0.458 266 H N 3.454 122.479 119.070 -0.075 0.000 3.224 266 H HA 0.556 5.112 4.556 -0.000 0.000 0.331 266 H C -1.648 173.604 175.328 -0.126 0.000 1.002 266 H CA -0.661 55.286 56.048 -0.167 0.000 1.473 266 H CB 1.167 30.942 29.762 0.021 0.000 1.830 266 H HN 0.662 nan 8.280 nan 0.000 0.485 267 M N 0.164 119.680 119.600 -0.141 0.000 2.578 267 M HA 0.453 4.933 4.480 0.000 0.000 0.276 267 M C -1.061 175.217 176.300 -0.037 0.000 1.245 267 M CA -1.096 54.189 55.300 -0.026 0.000 0.871 267 M CB 1.305 33.901 32.600 -0.007 0.000 1.722 267 M HN -0.021 nan 8.290 nan 0.000 0.473 268 V N 1.546 121.508 119.914 0.080 0.000 2.432 268 V HA 0.645 4.765 4.120 0.000 0.000 0.271 268 V C 0.043 176.162 176.094 0.041 0.000 1.046 268 V CA -0.286 62.072 62.300 0.097 0.000 0.945 268 V CB 0.777 32.671 31.823 0.118 0.000 0.992 268 V HN 0.924 nan 8.190 nan 0.000 0.471 269 S N 3.097 118.813 115.700 0.028 0.000 2.498 269 S HA 0.304 4.774 4.470 0.000 0.000 0.317 269 S C 1.058 175.673 174.600 0.026 0.000 1.090 269 S CA -0.041 58.168 58.200 0.015 0.000 1.089 269 S CB 1.724 64.923 63.200 -0.003 0.000 0.997 269 S HN 0.817 nan 8.310 nan 0.000 0.470 270 S N 2.953 118.669 115.700 0.026 0.000 2.383 270 S HA 0.104 4.574 4.470 0.000 0.000 0.227 270 S C 1.158 175.781 174.600 0.038 0.000 1.026 270 S CA 0.870 59.088 58.200 0.030 0.000 0.981 270 S CB -1.024 62.191 63.200 0.024 0.000 0.818 270 S HN 1.115 nan 8.310 nan 0.000 0.472 271 E N 1.716 121.944 120.200 0.046 0.000 2.385 271 E HA 0.511 4.861 4.350 0.000 0.000 0.254 271 E C 0.047 176.704 176.600 0.094 0.000 1.228 271 E CA -0.342 56.109 56.400 0.085 0.000 0.956 271 E CB -0.452 29.297 29.700 0.082 0.000 1.116 271 E HN 0.310 nan 8.360 nan 0.000 0.507 272 T N 0.778 115.439 114.554 0.178 0.000 2.913 272 T HA 0.380 4.730 4.350 0.000 0.000 0.287 272 T C 0.468 175.246 174.700 0.130 0.000 1.008 272 T CA -0.454 61.686 62.100 0.066 0.000 1.067 272 T CB 0.354 69.129 68.868 -0.155 0.000 0.996 272 T HN 0.393 nan 8.240 nan 0.000 0.513 273 L N 3.725 124.922 121.223 -0.044 0.000 2.404 273 L HA 0.253 4.593 4.340 0.000 0.000 0.277 273 L C -0.394 176.391 176.870 -0.141 0.000 1.184 273 L CA -0.290 54.518 54.840 -0.052 0.000 1.013 273 L CB -0.639 41.340 42.059 -0.133 0.000 1.318 273 L HN 0.565 nan 8.230 nan 0.000 0.435 274 F N 0.627 120.480 119.950 -0.162 0.000 2.496 274 F HA -0.033 4.494 4.527 -0.000 0.000 0.344 274 F C 1.173 176.907 175.800 -0.110 0.000 1.155 274 F CA 0.174 58.087 58.000 -0.145 0.000 1.302 274 F CB 0.331 39.306 39.000 -0.041 0.000 1.159 274 F HN 0.365 nan 8.300 nan 0.000 0.595 275 W N 0.516 121.902 121.300 0.143 0.000 2.338 275 W HA -0.165 4.495 4.660 -0.000 0.000 0.304 275 W C 2.286 178.852 176.519 0.079 0.000 1.212 275 W CA 1.175 58.565 57.345 0.074 0.000 1.264 275 W CB -0.267 29.219 29.460 0.043 0.000 1.142 275 W HN 0.595 nan 8.180 nan 0.000 0.512 276 E N -0.321 120.072 120.200 0.322 0.000 2.086 276 E HA -0.259 4.091 4.350 0.000 0.000 0.200 276 E C 1.907 178.590 176.600 0.138 0.000 1.012 276 E CA 2.305 58.820 56.400 0.191 0.000 0.812 276 E CB -0.302 29.484 29.700 0.142 0.000 0.743 276 E HN 0.177 nan 8.360 nan 0.000 0.453 277 T N 0.807 115.439 114.554 0.130 0.000 2.833 277 T HA -0.134 4.216 4.350 0.000 0.000 0.269 277 T C 1.809 176.552 174.700 0.071 0.000 1.054 277 T CA 1.166 63.313 62.100 0.079 0.000 1.135 277 T CB -0.043 68.869 68.868 0.074 0.000 0.869 277 T HN 0.191 nan 8.240 nan 0.000 0.466 278 M N 0.706 120.363 119.600 0.096 0.000 2.156 278 M HA -0.010 4.470 4.480 0.000 0.000 0.264 278 M C 2.226 178.597 176.300 0.120 0.000 1.067 278 M CA 1.465 56.822 55.300 0.095 0.000 1.131 278 M CB -0.670 32.004 32.600 0.124 0.000 1.368 278 M HN 0.279 nan 8.290 nan 0.000 0.416 279 E N 0.580 120.870 120.200 0.151 0.000 2.106 279 E HA -0.155 4.195 4.350 0.000 0.000 0.192 279 E C 2.018 178.661 176.600 0.071 0.000 0.984 279 E CA 1.126 57.594 56.400 0.113 0.000 0.806 279 E CB 0.071 29.840 29.700 0.114 0.000 0.750 279 E HN 0.362 nan 8.360 nan 0.000 0.458 280 K N 0.440 120.878 120.400 0.063 0.000 2.002 280 K HA -0.119 4.201 4.320 0.000 0.000 0.209 280 K C 1.997 178.615 176.600 0.031 0.000 1.048 280 K CA 1.097 57.408 56.287 0.040 0.000 0.930 280 K CB -0.132 32.388 32.500 0.033 0.000 0.714 280 K HN 0.063 nan 8.250 nan 0.000 0.438 281 L N 0.803 122.044 121.223 0.031 0.000 2.129 281 L HA -0.252 4.088 4.340 0.000 0.000 0.212 281 L C 2.360 179.245 176.870 0.026 0.000 1.087 281 L CA 1.044 55.897 54.840 0.022 0.000 0.757 281 L CB -0.488 41.579 42.059 0.014 0.000 0.896 281 L HN 0.129 nan 8.230 nan 0.000 0.434 282 K N 1.196 121.618 120.400 0.038 0.000 1.965 282 K HA -0.073 4.247 4.320 0.000 0.000 0.214 282 K C 1.866 178.482 176.600 0.028 0.000 1.042 282 K CA 1.701 58.010 56.287 0.037 0.000 0.950 282 K CB -0.607 31.923 32.500 0.050 0.000 0.733 282 K HN 0.136 nan 8.250 nan 0.000 0.441 283 A N 0.364 123.201 122.820 0.028 0.000 2.264 283 A HA 0.055 4.375 4.320 0.000 0.000 0.207 283 A C 1.610 179.204 177.584 0.017 0.000 1.196 283 A CA 0.735 52.784 52.037 0.021 0.000 0.778 283 A CB -0.681 18.331 19.000 0.020 0.000 0.779 283 A HN 0.370 nan 8.150 nan 0.000 0.483 284 L N -2.152 119.081 121.223 0.018 0.000 2.616 284 L HA 0.271 4.611 4.340 0.000 0.000 0.229 284 L C 1.496 178.374 176.870 0.013 0.000 1.110 284 L CA 0.687 55.535 54.840 0.014 0.000 0.884 284 L CB 0.342 42.408 42.059 0.012 0.000 1.115 284 L HN 0.546 nan 8.230 nan 0.000 0.481 285 G N 0.134 108.944 108.800 0.017 0.000 2.143 285 G HA2 -0.121 3.839 3.960 0.000 0.000 0.175 285 G HA3 -0.121 3.839 3.960 0.000 0.000 0.175 285 G C 0.120 175.035 174.900 0.025 0.000 1.004 285 G CA -0.138 44.973 45.100 0.019 0.000 0.671 285 G HN 0.371 nan 8.290 nan 0.000 0.512 286 A N -0.176 122.658 122.820 0.024 0.000 2.295 286 A HA 0.987 5.307 4.320 0.000 0.000 0.318 286 A C 0.551 178.150 177.584 0.025 0.000 1.134 286 A CA 0.608 52.662 52.037 0.027 0.000 0.827 286 A CB 1.438 20.445 19.000 0.011 0.000 1.136 286 A HN 1.998 nan 8.150 nan 0.000 0.493 287 S N -0.165 115.551 115.700 0.026 0.000 2.685 287 S HA 0.575 5.045 4.470 0.000 0.000 0.282 287 S C 0.143 174.657 174.600 -0.143 0.000 1.159 287 S CA 0.350 58.546 58.200 -0.007 0.000 0.833 287 S CB 0.651 63.885 63.200 0.057 0.000 1.151 287 S HN 2.464 nan 8.310 nan 0.000 0.485 288 S N 0.122 115.726 115.700 -0.160 0.000 3.268 288 S HA -0.197 4.273 4.470 0.000 0.000 0.347 288 S C 0.112 174.580 174.600 -0.220 0.000 0.925 288 S CA 0.518 58.584 58.200 -0.224 0.000 1.286 288 S CB -2.356 60.645 63.200 -0.331 0.000 0.890 288 S HN 0.783 nan 8.310 nan 0.000 0.495 289 I N 1.361 121.860 120.570 -0.119 0.000 2.618 289 I HA 0.284 4.454 4.170 0.000 0.000 0.284 289 I C 0.727 176.798 176.117 -0.076 0.000 1.146 289 I CA 0.073 61.317 61.300 -0.094 0.000 1.425 289 I CB 0.422 38.393 38.000 -0.048 0.000 1.383 289 I HN 0.433 nan 8.210 nan 0.000 0.562 290 L N 6.645 127.819 121.223 -0.081 0.000 2.333 290 L HA 0.729 5.069 4.340 0.000 0.000 0.263 290 L C -0.940 175.895 176.870 -0.058 0.000 1.014 290 L CA -0.946 53.863 54.840 -0.050 0.000 0.820 290 L CB 2.342 44.389 42.059 -0.020 0.000 1.352 290 L HN 0.194 nan 8.230 nan 0.000 0.421 291 V N 2.738 122.632 119.914 -0.035 0.000 2.610 291 V HA 0.399 4.519 4.120 0.000 0.000 0.298 291 V C -0.511 175.594 176.094 0.018 0.000 1.067 291 V CA -0.376 61.905 62.300 -0.031 0.000 0.894 291 V CB 1.900 33.675 31.823 -0.079 0.000 1.015 291 V HN 0.465 nan 8.190 nan 0.000 0.432 292 L N 6.443 127.721 121.223 0.092 0.000 2.331 292 L HA 0.627 4.967 4.340 0.000 0.000 0.275 292 L C -2.150 174.770 176.870 0.083 0.000 1.022 292 L CA -1.885 53.021 54.840 0.110 0.000 0.812 292 L CB 2.227 44.402 42.059 0.193 0.000 1.257 292 L HN 0.365 nan 8.230 nan 0.000 0.435 293 P HA 0.207 nan 4.420 nan 0.000 0.271 293 P C -0.871 176.442 177.300 0.021 0.000 1.218 293 P CA 0.062 63.175 63.100 0.020 0.000 0.780 293 P CB 1.150 32.852 31.700 0.004 0.000 0.901 294 I N 1.858 122.439 120.570 0.018 0.000 2.406 294 I HA 0.205 4.375 4.170 0.000 0.000 0.290 294 I C 1.550 177.666 176.117 -0.002 0.000 0.999 294 I CA -0.336 60.966 61.300 0.005 0.000 1.124 294 I CB 2.105 40.116 38.000 0.020 0.000 1.289 294 I HN 0.392 nan 8.210 nan 0.000 0.441 295 E N 4.537 124.729 120.200 -0.012 0.000 2.190 295 E HA 0.114 4.464 4.350 0.000 0.000 0.191 295 E C 0.154 176.750 176.600 -0.008 0.000 0.978 295 E CA 0.815 57.209 56.400 -0.011 0.000 0.839 295 E CB 0.672 30.361 29.700 -0.017 0.000 0.787 295 E HN 0.428 nan 8.360 nan 0.000 0.473 296 K N -0.035 120.358 120.400 -0.010 0.000 2.578 296 K HA 0.317 4.637 4.320 0.000 0.000 0.269 296 K C -1.443 175.152 176.600 -0.008 0.000 0.941 296 K CA -0.469 55.814 56.287 -0.007 0.000 0.847 296 K CB 1.905 34.399 32.500 -0.010 0.000 1.397 296 K HN 0.017 nan 8.250 nan 0.000 0.422 297 M N 2.189 121.788 119.600 -0.001 0.000 2.534 297 M HA 0.372 4.852 4.480 0.000 0.000 0.280 297 M C -1.515 174.787 176.300 0.003 0.000 1.217 297 M CA -0.768 54.532 55.300 -0.000 0.000 0.893 297 M CB 2.052 34.656 32.600 0.007 0.000 1.730 297 M HN 0.702 nan 8.290 nan 0.000 0.483 298 M N 1.705 121.306 119.600 0.002 0.000 2.697 298 M HA 0.550 5.030 4.480 0.000 0.000 0.168 298 M C 0.187 176.491 176.300 0.007 0.000 1.462 298 M CA 1.735 57.037 55.300 0.003 0.000 1.395 298 M CB 0.081 32.681 32.600 0.000 0.000 0.849 298 M HN 0.964 nan 8.290 nan 0.000 0.492 299 E N 0.000 120.204 120.200 0.007 0.000 2.725 299 E HA 0.000 4.350 4.350 0.000 0.000 0.291 299 E CA 0.000 56.406 56.400 0.010 0.000 0.976 299 E CB 0.000 29.709 29.700 0.015 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440