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 2vus_1_D DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.003 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 3 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 4 Q N 1.440 121.235 119.800 -0.008 0.000 2.256 4 Q HA 0.430 4.770 4.340 0.000 0.000 0.257 4 Q C -1.176 174.805 176.000 -0.033 0.000 0.936 4 Q CA -0.526 55.254 55.803 -0.039 0.000 0.903 4 Q CB 1.212 29.913 28.738 -0.061 0.000 1.263 4 Q HN -0.085 nan 8.270 nan 0.000 0.440 5 K N 3.019 123.358 120.400 -0.103 0.000 2.447 5 K HA 0.125 4.445 4.320 0.000 0.000 0.281 5 K C -0.373 176.242 176.600 0.025 0.000 1.031 5 K CA 0.320 56.487 56.287 -0.201 0.000 1.019 5 K CB 0.323 32.584 32.500 -0.399 0.000 0.918 5 K HN 0.516 nan 8.250 nan 0.000 0.476 6 K N 0.856 121.443 120.400 0.312 0.000 2.245 6 K HA 0.353 4.673 4.320 0.000 0.000 0.234 6 K C -0.128 176.647 176.600 0.291 0.000 1.021 6 K CA -0.785 55.683 56.287 0.302 0.000 0.898 6 K CB 1.027 33.669 32.500 0.237 0.000 1.163 6 K HN 0.303 nan 8.250 nan 0.000 0.459 7 T N 1.646 116.359 114.554 0.264 0.000 2.743 7 T HA 0.379 4.729 4.350 0.000 0.000 0.293 7 T C 0.002 174.673 174.700 -0.049 0.000 0.945 7 T CA -0.401 61.719 62.100 0.034 0.000 1.030 7 T CB 0.030 68.829 68.868 -0.114 0.000 0.912 7 T HN 0.264 nan 8.240 nan 0.000 0.483 8 I N 2.756 123.300 120.570 -0.043 0.000 2.412 8 I HA 0.596 4.766 4.170 0.000 0.000 0.296 8 I C 0.345 176.452 176.117 -0.016 0.000 0.987 8 I CA -0.962 60.278 61.300 -0.101 0.000 1.180 8 I CB 1.471 39.361 38.000 -0.183 0.000 1.340 8 I HN 0.588 nan 8.210 nan 0.000 0.455 9 A N 6.517 129.345 122.820 0.012 0.000 2.317 9 A HA 0.828 5.148 4.320 0.000 0.000 0.327 9 A C -0.578 177.015 177.584 0.015 0.000 1.178 9 A CA -0.464 51.571 52.037 -0.003 0.000 0.817 9 A CB 1.264 20.252 19.000 -0.020 0.000 1.189 9 A HN 0.659 nan 8.150 nan 0.000 0.489 10 V N 0.855 120.766 119.914 -0.006 0.000 3.087 10 V HA 0.884 5.004 4.120 0.000 0.000 0.306 10 V C -0.350 175.734 176.094 -0.017 0.000 1.187 10 V CA -0.362 61.957 62.300 0.032 0.000 0.999 10 V CB 1.126 33.023 31.823 0.122 0.000 1.049 10 V HN 1.603 nan 8.190 nan 0.000 0.431 11 V N -0.078 119.824 119.914 -0.021 0.000 3.166 11 V HA 0.631 4.751 4.120 0.000 0.000 0.317 11 V C 0.706 176.786 176.094 -0.023 0.000 1.136 11 V CA -0.286 61.990 62.300 -0.040 0.000 1.035 11 V CB 1.276 33.081 31.823 -0.031 0.000 1.110 11 V HN 1.687 nan 8.190 nan 0.000 0.450 12 N N -0.248 118.413 118.700 -0.065 0.000 2.705 12 N HA -0.273 4.467 4.740 0.000 0.000 0.255 12 N C 1.204 176.725 175.510 0.018 0.000 1.008 12 N CA 0.499 53.541 53.050 -0.014 0.000 0.742 12 N CB -0.556 37.978 38.487 0.079 0.000 0.906 12 N HN 1.373 nan 8.380 nan 0.000 0.541 13 A N 0.263 123.075 122.820 -0.013 0.000 1.948 13 A HA -0.239 4.081 4.320 0.000 0.000 0.220 13 A C 2.250 179.846 177.584 0.021 0.000 1.177 13 A CA 2.361 54.402 52.037 0.008 0.000 0.636 13 A CB -0.928 18.060 19.000 -0.020 0.000 0.815 13 A HN 0.865 nan 8.150 nan 0.000 0.449 14 T N -2.547 112.022 114.554 0.026 0.000 3.085 14 T HA 0.308 4.658 4.350 0.000 0.000 0.263 14 T C 1.041 175.768 174.700 0.045 0.000 1.127 14 T CA 0.470 62.591 62.100 0.034 0.000 1.103 14 T CB -0.580 68.315 68.868 0.045 0.000 0.921 14 T HN 0.551 nan 8.240 nan 0.000 0.510 15 G N 0.648 109.486 108.800 0.063 0.000 2.544 15 G HA2 0.276 4.236 3.960 0.000 0.000 0.242 15 G HA3 0.276 4.236 3.960 0.000 0.000 0.242 15 G C 0.694 175.615 174.900 0.036 0.000 1.247 15 G CA -0.752 44.391 45.100 0.070 0.000 0.840 15 G HN 0.313 nan 8.290 nan 0.000 0.578 16 R N 0.045 120.533 120.500 -0.020 0.000 2.083 16 R HA -0.147 4.193 4.340 0.000 0.000 0.237 16 R C 2.836 179.099 176.300 -0.061 0.000 1.137 16 R CA 2.120 58.147 56.100 -0.122 0.000 0.951 16 R CB -0.173 29.882 30.300 -0.408 0.000 0.851 16 R HN 0.724 nan 8.270 nan 0.000 0.434 17 Q N -0.386 119.446 119.800 0.053 0.000 2.020 17 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 17 Q C 2.237 178.316 176.000 0.131 0.000 0.982 17 Q CA 1.665 57.555 55.803 0.145 0.000 0.838 17 Q CB -0.179 28.796 28.738 0.395 0.000 0.899 17 Q HN 0.377 nan 8.270 nan 0.000 0.423 18 A N 1.217 124.176 122.820 0.232 0.000 1.858 18 A HA -0.124 4.196 4.320 0.000 0.000 0.216 18 A C 2.353 179.968 177.584 0.052 0.000 1.190 18 A CA 1.639 53.794 52.037 0.198 0.000 0.617 18 A CB -0.981 18.130 19.000 0.184 0.000 0.827 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 A N -0.642 122.193 122.820 0.025 0.000 1.917 19 A HA -0.171 4.149 4.320 0.000 0.000 0.219 19 A C 2.487 180.045 177.584 -0.042 0.000 1.182 19 A CA 2.410 54.441 52.037 -0.011 0.000 0.633 19 A CB -1.059 17.934 19.000 -0.013 0.000 0.819 19 A HN 0.623 nan 8.150 nan 0.000 0.448 20 S N -0.717 114.946 115.700 -0.062 0.000 2.353 20 S HA -0.179 4.291 4.470 0.000 0.000 0.222 20 S C 1.962 176.484 174.600 -0.131 0.000 1.035 20 S CA 1.718 59.857 58.200 -0.101 0.000 1.025 20 S CB -0.476 62.654 63.200 -0.116 0.000 0.902 20 S HN 0.594 nan 8.310 nan 0.000 0.440 21 L N 1.611 122.742 121.223 -0.154 0.000 2.046 21 L HA 0.081 4.421 4.340 0.000 0.000 0.208 21 L C 2.085 178.902 176.870 -0.089 0.000 1.077 21 L CA 1.698 56.436 54.840 -0.170 0.000 0.747 21 L CB -0.716 41.197 42.059 -0.243 0.000 0.896 21 L HN 0.459 nan 8.230 nan 0.000 0.432 22 I N -0.657 119.883 120.570 -0.050 0.000 2.179 22 I HA -0.304 3.866 4.170 0.000 0.000 0.242 22 I C 2.651 178.746 176.117 -0.036 0.000 1.088 22 I CA 1.322 62.605 61.300 -0.029 0.000 1.357 22 I CB -0.402 37.588 38.000 -0.018 0.000 1.051 22 I HN 0.272 nan 8.210 nan 0.000 0.409 23 R N 0.581 121.051 120.500 -0.050 0.000 2.080 23 R HA -0.165 4.175 4.340 0.000 0.000 0.236 23 R C 2.366 178.634 176.300 -0.053 0.000 1.137 23 R CA 2.069 58.138 56.100 -0.052 0.000 0.943 23 R CB -0.930 29.333 30.300 -0.061 0.000 0.846 23 R HN 0.419 nan 8.270 nan 0.000 0.431 24 V N -1.011 118.857 119.914 -0.077 0.000 2.261 24 V HA -0.125 3.995 4.120 0.000 0.000 0.246 24 V C 2.408 178.493 176.094 -0.015 0.000 1.047 24 V CA 1.777 64.030 62.300 -0.079 0.000 1.015 24 V CB -1.203 30.532 31.823 -0.147 0.000 0.642 24 V HN 0.285 nan 8.190 nan 0.000 0.446 25 A N 1.023 123.844 122.820 0.002 0.000 1.865 25 A HA -0.045 4.275 4.320 0.000 0.000 0.217 25 A C 2.566 180.238 177.584 0.147 0.000 1.191 25 A CA 3.088 55.188 52.037 0.105 0.000 0.623 25 A CB -1.369 17.631 19.000 -0.001 0.000 0.826 25 A HN 1.060 nan 8.150 nan 0.000 0.444 26 A N -0.169 122.687 122.820 0.061 0.000 1.892 26 A HA 0.064 4.384 4.320 0.000 0.000 0.218 26 A C 2.550 180.146 177.584 0.021 0.000 1.188 26 A CA 2.566 54.625 52.037 0.037 0.000 0.631 26 A CB -1.197 17.797 19.000 -0.009 0.000 0.822 26 A HN 1.220 nan 8.150 nan 0.000 0.447 27 A N -0.189 122.633 122.820 0.005 0.000 1.908 27 A HA -0.069 4.250 4.320 0.000 0.000 0.218 27 A C 2.270 179.851 177.584 -0.005 0.000 1.181 27 A CA 2.405 54.437 52.037 -0.009 0.000 0.627 27 A CB -1.244 17.742 19.000 -0.023 0.000 0.818 27 A HN 1.270 nan 8.150 nan 0.000 0.445 28 V N -3.972 115.951 119.914 0.014 0.000 3.217 28 V HA 0.471 4.591 4.120 0.000 0.000 0.264 28 V C 1.420 177.471 176.094 -0.072 0.000 1.135 28 V CA 1.402 63.696 62.300 -0.011 0.000 1.142 28 V CB -0.441 31.399 31.823 0.029 0.000 0.754 28 V HN 1.507 nan 8.190 nan 0.000 0.484 29 G N -1.067 107.704 108.800 -0.049 0.000 2.227 29 G HA2 -0.132 3.828 3.960 0.000 0.000 0.168 29 G HA3 -0.132 3.828 3.960 0.000 0.000 0.168 29 G C -0.022 174.859 174.900 -0.032 0.000 1.006 29 G CA 0.033 45.095 45.100 -0.064 0.000 0.684 29 G HN 0.669 nan 8.290 nan 0.000 0.489 30 H N 0.481 119.602 119.070 0.084 0.000 2.615 30 H HA 0.440 4.996 4.556 0.000 0.000 0.363 30 H C -0.051 175.408 175.328 0.217 0.000 1.148 30 H CA 0.139 56.253 56.048 0.110 0.000 1.401 30 H CB 0.680 30.460 29.762 0.030 0.000 1.461 30 H HN 0.250 nan 8.280 nan 0.000 0.588 31 H N 0.485 119.626 119.070 0.118 0.000 2.502 31 H HA 0.263 4.819 4.556 0.000 0.000 0.327 31 H C -0.326 175.024 175.328 0.036 0.000 1.099 31 H CA -0.437 55.643 56.048 0.054 0.000 1.323 31 H CB 0.837 30.624 29.762 0.041 0.000 1.450 31 H HN 0.165 nan 8.280 nan 0.000 0.502 32 V N 4.778 124.748 119.914 0.093 0.000 2.495 32 V HA 0.440 4.560 4.120 0.000 0.000 0.298 32 V C 0.047 176.154 176.094 0.021 0.000 1.031 32 V CA -0.849 61.476 62.300 0.042 0.000 0.871 32 V CB 1.520 33.348 31.823 0.009 0.000 0.988 32 V HN 0.691 nan 8.190 nan 0.000 0.432 33 R N 3.235 123.764 120.500 0.049 0.000 2.320 33 R HA 0.776 5.116 4.340 0.000 0.000 0.319 33 R C -0.534 175.821 176.300 0.091 0.000 0.969 33 R CA -0.220 55.953 56.100 0.120 0.000 0.857 33 R CB 1.817 32.234 30.300 0.196 0.000 1.160 33 R HN 0.814 nan 8.270 nan 0.000 0.491 34 A N 2.290 125.133 122.820 0.038 0.000 2.374 34 A HA 0.393 4.713 4.320 0.000 0.000 0.317 34 A C -1.108 176.510 177.584 0.056 0.000 1.094 34 A CA -0.695 51.355 52.037 0.023 0.000 0.765 34 A CB 1.874 20.859 19.000 -0.025 0.000 1.268 34 A HN 0.496 nan 8.150 nan 0.000 0.438 35 Q N 1.241 121.054 119.800 0.021 0.000 2.256 35 Q HA 0.613 4.953 4.340 0.000 0.000 0.257 35 Q C -1.126 174.806 176.000 -0.114 0.000 0.936 35 Q CA -0.416 55.385 55.803 -0.005 0.000 0.903 35 Q CB 1.575 30.284 28.738 -0.049 0.000 1.263 35 Q HN 1.124 nan 8.270 nan 0.000 0.440 36 V N 1.438 121.275 119.914 -0.130 0.000 2.962 36 V HA 0.438 4.558 4.120 0.000 0.000 0.313 36 V C 0.623 176.600 176.094 -0.195 0.000 1.099 36 V CA -0.716 61.480 62.300 -0.174 0.000 0.971 36 V CB 1.746 33.527 31.823 -0.071 0.000 1.028 36 V HN 0.901 nan 8.190 nan 0.000 0.430 37 H N 1.158 120.245 119.070 0.028 0.000 2.436 37 H HA 0.309 4.865 4.556 0.000 0.000 0.294 37 H C 0.413 175.755 175.328 0.024 0.000 1.048 37 H CA 1.226 57.291 56.048 0.028 0.000 1.353 37 H CB 0.699 30.477 29.762 0.027 0.000 1.414 37 H HN 0.714 nan 8.280 nan 0.000 0.536 38 S N -0.326 115.444 115.700 0.116 0.000 2.536 38 S HA 0.284 4.754 4.470 0.000 0.000 0.271 38 S C 0.730 175.351 174.600 0.035 0.000 1.134 38 S CA -0.655 57.587 58.200 0.070 0.000 0.897 38 S CB 2.150 65.393 63.200 0.073 0.000 1.094 38 S HN 0.062 nan 8.310 nan 0.000 0.473 39 L N 1.035 122.270 121.223 0.019 0.000 2.591 39 L HA 0.173 4.513 4.340 0.000 0.000 0.228 39 L C 0.033 176.907 176.870 0.006 0.000 1.133 39 L CA 0.632 55.473 54.840 0.001 0.000 0.880 39 L CB -0.168 41.885 42.059 -0.009 0.000 1.033 39 L HN 0.406 nan 8.230 nan 0.000 0.450 40 K N 0.674 121.085 120.400 0.018 0.000 2.227 40 K HA 0.616 4.936 4.320 0.000 0.000 0.280 40 K C 0.115 176.729 176.600 0.023 0.000 1.041 40 K CA -0.074 56.224 56.287 0.018 0.000 0.905 40 K CB 1.441 33.955 32.500 0.023 0.000 1.068 40 K HN 0.070 nan 8.250 nan 0.000 0.470 41 G N 1.250 110.060 108.800 0.018 0.000 2.316 41 G HA2 -0.045 3.915 3.960 0.000 0.000 0.468 41 G HA3 -0.045 3.915 3.960 0.000 0.000 0.468 41 G C -0.402 174.507 174.900 0.014 0.000 1.523 41 G CA -0.850 44.263 45.100 0.022 0.000 0.972 41 G HN 0.442 nan 8.290 nan 0.000 0.667 42 L N 1.788 123.020 121.223 0.016 0.000 1.944 42 L HA -0.012 4.328 4.340 0.000 0.000 0.218 42 L C 2.878 179.750 176.870 0.004 0.000 1.075 42 L CA 2.411 57.256 54.840 0.008 0.000 0.767 42 L CB -0.813 41.253 42.059 0.012 0.000 0.890 42 L HN 0.688 nan 8.230 nan 0.000 0.434 43 I N 0.444 121.018 120.570 0.008 0.000 2.113 43 I HA -0.369 3.801 4.170 0.000 0.000 0.242 43 I C 2.759 178.873 176.117 -0.005 0.000 1.064 43 I CA 1.824 63.125 61.300 0.003 0.000 1.320 43 I CB -2.082 35.924 38.000 0.011 0.000 1.028 43 I HN 0.485 nan 8.210 nan 0.000 0.406 44 A N 1.470 124.291 122.820 0.000 0.000 1.859 44 A HA -0.257 4.063 4.320 0.000 0.000 0.217 44 A C 2.268 179.840 177.584 -0.020 0.000 1.198 44 A CA 2.279 54.311 52.037 -0.009 0.000 0.629 44 A CB -0.962 18.038 19.000 0.000 0.000 0.830 44 A HN 0.693 nan 8.150 nan 0.000 0.446 45 E N -0.232 119.959 120.200 -0.014 0.000 2.160 45 E HA -0.274 4.076 4.350 0.000 0.000 0.195 45 E C 1.934 178.519 176.600 -0.025 0.000 0.991 45 E CA 1.396 57.784 56.400 -0.020 0.000 0.810 45 E CB -0.462 29.230 29.700 -0.013 0.000 0.742 45 E HN 0.827 nan 8.360 nan 0.000 0.466 46 E N 1.540 121.727 120.200 -0.022 0.000 2.006 46 E HA -0.178 4.172 4.350 0.000 0.000 0.192 46 E C 2.403 178.982 176.600 -0.034 0.000 0.993 46 E CA 1.101 57.486 56.400 -0.026 0.000 0.808 46 E CB -0.133 29.554 29.700 -0.021 0.000 0.764 46 E HN 0.352 nan 8.360 nan 0.000 0.449 47 L N 0.722 121.925 121.223 -0.035 0.000 2.079 47 L HA -0.217 4.123 4.340 0.000 0.000 0.210 47 L C 2.894 179.729 176.870 -0.059 0.000 1.081 47 L CA 1.541 56.354 54.840 -0.044 0.000 0.752 47 L CB -0.572 41.463 42.059 -0.040 0.000 0.896 47 L HN 0.344 nan 8.230 nan 0.000 0.433 48 Q N 0.105 119.870 119.800 -0.060 0.000 2.436 48 Q HA -0.120 4.220 4.340 0.000 0.000 0.209 48 Q C 2.076 178.035 176.000 -0.068 0.000 0.965 48 Q CA 0.995 56.753 55.803 -0.074 0.000 0.910 48 Q CB 0.146 28.843 28.738 -0.068 0.000 0.980 48 Q HN 0.532 nan 8.270 nan 0.000 0.491 49 A N 0.496 123.283 122.820 -0.055 0.000 1.943 49 A HA 0.091 4.411 4.320 0.000 0.000 0.213 49 A C 0.824 178.374 177.584 -0.055 0.000 1.181 49 A CA -0.127 51.880 52.037 -0.050 0.000 0.653 49 A CB 0.031 19.007 19.000 -0.040 0.000 0.833 49 A HN 0.350 nan 8.150 nan 0.000 0.451 50 I N 1.249 121.785 120.570 -0.056 0.000 2.919 50 I HA -0.039 4.131 4.170 0.000 0.000 0.299 50 I C -1.318 174.754 176.117 -0.074 0.000 1.221 50 I CA -1.115 60.150 61.300 -0.059 0.000 1.424 50 I CB -0.476 37.490 38.000 -0.056 0.000 1.358 50 I HN 0.072 nan 8.210 nan 0.000 0.551 51 P HA -0.214 nan 4.420 nan 0.000 0.210 51 P C 0.483 177.704 177.300 -0.132 0.000 1.151 51 P CA 1.783 64.829 63.100 -0.090 0.000 0.949 51 P CB 0.051 31.704 31.700 -0.078 0.000 0.786 52 N N -1.218 117.385 118.700 -0.163 0.000 2.509 52 N HA 0.157 4.897 4.740 0.000 0.000 0.239 52 N C -0.947 174.444 175.510 -0.198 0.000 1.215 52 N CA 0.032 52.916 53.050 -0.277 0.000 0.882 52 N CB -0.277 37.960 38.487 -0.418 0.000 1.189 52 N HN -0.029 nan 8.380 nan 0.000 0.490 53 V N 0.425 120.253 119.914 -0.144 0.000 2.448 53 V HA 0.344 4.464 4.120 0.000 0.000 0.295 53 V C 0.015 176.013 176.094 -0.160 0.000 1.025 53 V CA -0.587 61.641 62.300 -0.120 0.000 0.859 53 V CB 1.809 33.575 31.823 -0.095 0.000 0.988 53 V HN 0.127 nan 8.190 nan 0.000 0.431 54 T N 6.583 121.021 114.554 -0.193 0.000 2.779 54 T HA 0.661 5.011 4.350 0.000 0.000 0.280 54 T C -0.656 173.718 174.700 -0.544 0.000 0.987 54 T CA -0.383 61.511 62.100 -0.343 0.000 0.966 54 T CB 1.268 69.943 68.868 -0.322 0.000 0.933 54 T HN 0.177 nan 8.240 nan 0.000 0.442 55 L N 3.122 123.982 121.223 -0.604 0.000 2.334 55 L HA 0.669 5.009 4.340 0.000 0.000 0.273 55 L C -1.000 175.383 176.870 -0.811 0.000 1.013 55 L CA -0.692 53.810 54.840 -0.562 0.000 0.816 55 L CB 1.014 42.914 42.059 -0.265 0.000 1.278 55 L HN 0.584 nan 8.230 nan 0.000 0.431 56 F N 1.212 121.124 119.950 -0.064 0.000 2.496 56 F HA 0.416 4.943 4.527 0.000 0.000 0.341 56 F C 0.202 175.964 175.800 -0.062 0.000 1.134 56 F CA -0.673 57.291 58.000 -0.060 0.000 0.968 56 F CB 1.354 40.310 39.000 -0.073 0.000 1.205 56 F HN 0.376 nan 8.300 nan 0.000 0.436 57 Q N 2.684 122.538 119.800 0.090 0.000 2.314 57 Q HA 0.643 4.983 4.340 0.000 0.000 0.257 57 Q C -0.179 175.858 176.000 0.062 0.000 0.975 57 Q CA -0.181 55.650 55.803 0.047 0.000 0.933 57 Q CB 1.055 29.809 28.738 0.027 0.000 1.195 57 Q HN 0.987 nan 8.270 nan 0.000 0.426 58 G N 3.946 112.775 108.800 0.048 0.000 2.325 58 G HA2 0.215 4.175 3.960 0.000 0.000 0.297 58 G HA3 0.215 4.175 3.960 0.000 0.000 0.297 58 G C -3.243 171.702 174.900 0.075 0.000 1.448 58 G CA -0.888 44.248 45.100 0.060 0.000 0.838 58 G HN 0.495 nan 8.290 nan 0.000 0.579 59 P HA 0.380 nan 4.420 nan 0.000 0.276 59 P C 0.561 177.925 177.300 0.107 0.000 1.252 59 P CA -0.545 62.653 63.100 0.163 0.000 0.802 59 P CB 1.901 33.674 31.700 0.121 0.000 1.035 60 L N 0.086 121.393 121.223 0.140 0.000 2.298 60 L HA 0.109 4.449 4.340 0.000 0.000 0.209 60 L C 1.399 178.316 176.870 0.078 0.000 1.084 60 L CA -0.008 54.889 54.840 0.094 0.000 0.816 60 L CB -0.279 41.852 42.059 0.120 0.000 0.967 60 L HN 0.284 nan 8.230 nan 0.000 0.460 61 L N 2.357 123.629 121.223 0.082 0.000 2.562 61 L HA 0.019 4.359 4.340 0.000 0.000 0.271 61 L C -0.019 176.876 176.870 0.042 0.000 1.167 61 L CA 0.264 55.137 54.840 0.055 0.000 0.917 61 L CB -0.451 41.637 42.059 0.048 0.000 1.187 61 L HN 0.281 nan 8.230 nan 0.000 0.482 62 N N 3.804 122.523 118.700 0.032 0.000 2.614 62 N HA -0.275 4.465 4.740 0.000 0.000 0.276 62 N C -0.606 174.920 175.510 0.027 0.000 1.119 62 N CA 0.919 53.984 53.050 0.025 0.000 0.742 62 N CB -1.065 37.434 38.487 0.020 0.000 0.900 62 N HN 0.763 nan 8.380 nan 0.000 0.549 63 N N -0.037 118.679 118.700 0.027 0.000 2.725 63 N HA 0.139 4.879 4.740 0.000 0.000 0.225 63 N C 0.633 176.153 175.510 0.016 0.000 1.465 63 N CA -0.253 52.809 53.050 0.021 0.000 0.830 63 N CB 0.002 38.503 38.487 0.024 0.000 1.460 63 N HN -0.025 nan 8.380 nan 0.000 0.538 64 V N 0.984 120.910 119.914 0.021 0.000 2.392 64 V HA -0.102 4.018 4.120 0.000 0.000 0.249 64 V C -0.810 175.291 176.094 0.012 0.000 1.059 64 V CA 1.752 64.069 62.300 0.029 0.000 1.051 64 V CB -0.953 30.888 31.823 0.030 0.000 0.658 64 V HN 0.390 nan 8.190 nan 0.000 0.455 65 P HA -0.179 nan 4.420 nan 0.000 0.215 65 P C 2.010 179.267 177.300 -0.072 0.000 1.153 65 P CA 1.404 64.488 63.100 -0.027 0.000 0.853 65 P CB -0.033 31.655 31.700 -0.020 0.000 0.788 66 L N -1.660 119.518 121.223 -0.075 0.000 2.017 66 L HA -0.184 4.156 4.340 0.000 0.000 0.208 66 L C 2.309 179.057 176.870 -0.203 0.000 1.073 66 L CA 1.841 56.594 54.840 -0.145 0.000 0.745 66 L CB -0.573 41.437 42.059 -0.081 0.000 0.894 66 L HN -0.103 nan 8.230 nan 0.000 0.432 67 M N -0.654 118.884 119.600 -0.102 0.000 2.080 67 M HA -0.247 4.233 4.480 0.000 0.000 0.260 67 M C 1.858 178.146 176.300 -0.020 0.000 1.068 67 M CA 1.826 57.081 55.300 -0.075 0.000 1.109 67 M CB -0.771 31.892 32.600 0.105 0.000 1.342 67 M HN 0.284 nan 8.290 nan 0.000 0.405 68 D N 0.094 120.507 120.400 0.023 0.000 2.104 68 D HA -0.125 4.515 4.640 0.000 0.000 0.194 68 D C 1.970 178.243 176.300 -0.045 0.000 0.994 68 D CA 1.667 55.699 54.000 0.052 0.000 0.830 68 D CB -0.329 40.481 40.800 0.018 0.000 0.959 68 D HN 0.322 nan 8.370 nan 0.000 0.452 69 T N 1.223 115.664 114.554 -0.189 0.000 2.777 69 T HA -0.126 4.224 4.350 0.000 0.000 0.266 69 T C 1.988 176.403 174.700 -0.474 0.000 1.040 69 T CA 0.348 62.248 62.100 -0.334 0.000 1.141 69 T CB -0.314 68.259 68.868 -0.491 0.000 0.868 69 T HN 0.018 nan 8.240 nan 0.000 0.444 70 L N 0.607 121.489 121.223 -0.569 0.000 1.990 70 L HA -0.063 4.277 4.340 0.000 0.000 0.213 70 L C 1.602 178.238 176.870 -0.390 0.000 1.072 70 L CA 1.863 56.355 54.840 -0.579 0.000 0.755 70 L CB -0.636 40.997 42.059 -0.709 0.000 0.889 70 L HN 0.214 nan 8.230 nan 0.000 0.432 71 F N -0.078 119.830 119.950 -0.069 0.000 2.802 71 F HA 0.094 4.621 4.527 0.000 0.000 0.300 71 F C 1.052 176.825 175.800 -0.045 0.000 1.168 71 F CA -0.313 57.670 58.000 -0.029 0.000 1.433 71 F CB -0.870 38.137 39.000 0.012 0.000 1.115 71 F HN 0.108 nan 8.300 nan 0.000 0.582 72 E N 0.369 120.607 120.200 0.063 0.000 2.328 72 E HA 0.257 4.607 4.350 0.000 0.000 0.265 72 E C 1.296 177.903 176.600 0.011 0.000 1.057 72 E CA 0.554 56.974 56.400 0.034 0.000 0.916 72 E CB 0.145 29.845 29.700 -0.000 0.000 0.993 72 E HN 0.430 nan 8.360 nan 0.000 0.446 73 G N 2.699 111.494 108.800 -0.009 0.000 2.155 73 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 73 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 73 G C 0.293 175.009 174.900 -0.306 0.000 0.983 73 G CA 0.112 45.158 45.100 -0.089 0.000 0.676 73 G HN 0.722 nan 8.290 nan 0.000 0.528 74 A N 0.005 122.720 122.820 -0.175 0.000 2.331 74 A HA 0.703 5.023 4.320 0.000 0.000 0.283 74 A C 0.976 178.414 177.584 -0.243 0.000 1.142 74 A CA 0.208 52.120 52.037 -0.210 0.000 0.812 74 A CB 0.304 19.352 19.000 0.081 0.000 1.074 74 A HN 0.468 nan 8.150 nan 0.000 0.497 75 H N 2.076 121.172 119.070 0.043 0.000 2.729 75 H HA 0.324 4.880 4.556 0.000 0.000 0.263 75 H C -0.180 175.154 175.328 0.009 0.000 0.961 75 H CA 0.428 56.492 56.048 0.027 0.000 1.217 75 H CB 0.173 29.936 29.762 0.001 0.000 1.447 75 H HN 0.501 nan 8.280 nan 0.000 0.496 76 L N 0.139 121.367 121.223 0.009 0.000 2.350 76 L HA 0.785 5.125 4.340 0.000 0.000 0.260 76 L C -0.703 176.136 176.870 -0.051 0.000 1.015 76 L CA -1.276 53.485 54.840 -0.132 0.000 0.821 76 L CB 2.618 44.264 42.059 -0.690 0.000 1.370 76 L HN -0.009 nan 8.230 nan 0.000 0.416 77 A N 1.332 124.175 122.820 0.039 0.000 2.540 77 A HA 0.671 4.991 4.320 0.000 0.000 0.297 77 A C -1.919 175.747 177.584 0.137 0.000 1.056 77 A CA -0.313 51.757 52.037 0.055 0.000 0.700 77 A CB 1.404 20.384 19.000 -0.033 0.000 1.280 77 A HN 0.597 nan 8.150 nan 0.000 0.398 78 F N 4.508 124.471 119.950 0.021 0.000 2.460 78 F HA 0.711 5.238 4.527 0.000 0.000 0.341 78 F C -1.192 174.590 175.800 -0.031 0.000 1.130 78 F CA -0.871 57.130 58.000 0.002 0.000 0.962 78 F CB 0.808 39.840 39.000 0.054 0.000 1.171 78 F HN 0.386 nan 8.300 nan 0.000 0.436 79 I N 5.215 125.420 120.570 -0.608 0.000 2.406 79 I HA 0.325 4.495 4.170 0.000 0.000 0.290 79 I C -1.081 174.705 176.117 -0.552 0.000 0.999 79 I CA -0.694 60.378 61.300 -0.380 0.000 1.124 79 I CB 1.401 39.439 38.000 0.062 0.000 1.289 79 I HN 0.653 nan 8.210 nan 0.000 0.441 80 N N 4.071 122.509 118.700 -0.436 0.000 2.500 80 N HA 0.488 5.228 4.740 0.000 0.000 0.291 80 N C -0.594 174.870 175.510 -0.077 0.000 1.092 80 N CA -0.335 52.505 53.050 -0.350 0.000 0.890 80 N CB 1.588 39.857 38.487 -0.362 0.000 1.466 80 N HN 0.685 nan 8.380 nan 0.000 0.507 81 T N -0.392 114.174 114.554 0.021 0.000 2.922 81 T HA 0.794 5.144 4.350 0.000 0.000 0.281 81 T C -0.050 174.711 174.700 0.103 0.000 1.005 81 T CA -0.619 61.544 62.100 0.107 0.000 0.982 81 T CB 1.302 70.278 68.868 0.179 0.000 1.158 81 T HN 0.508 nan 8.240 nan 0.000 0.566 82 T N -2.294 112.331 114.554 0.119 0.000 2.909 82 T HA 0.497 4.847 4.350 0.000 0.000 0.299 82 T C 1.107 175.858 174.700 0.084 0.000 1.073 82 T CA -0.298 61.861 62.100 0.098 0.000 0.999 82 T CB 1.645 70.565 68.868 0.086 0.000 1.098 82 T HN 0.679 nan 8.240 nan 0.000 0.477 83 S N 0.894 116.637 115.700 0.072 0.000 2.406 83 S HA -0.137 4.333 4.470 0.000 0.000 0.228 83 S C 1.918 176.536 174.600 0.030 0.000 1.020 83 S CA 0.653 58.889 58.200 0.061 0.000 0.965 83 S CB -0.602 62.637 63.200 0.066 0.000 0.798 83 S HN 0.702 nan 8.310 nan 0.000 0.488 84 Q N 2.330 122.135 119.800 0.008 0.000 2.096 84 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 84 Q C 2.147 178.119 176.000 -0.048 0.000 0.982 84 Q CA 1.836 57.624 55.803 -0.025 0.000 0.850 84 Q CB -0.984 27.723 28.738 -0.052 0.000 0.901 84 Q HN 0.682 nan 8.270 nan 0.000 0.422 85 A N -1.244 121.544 122.820 -0.054 0.000 2.125 85 A HA 0.291 4.611 4.320 0.000 0.000 0.219 85 A C 1.202 178.787 177.584 0.002 0.000 1.156 85 A CA 1.512 53.514 52.037 -0.059 0.000 0.671 85 A CB -0.549 18.471 19.000 0.033 0.000 0.794 85 A HN 0.592 nan 8.150 nan 0.000 0.459 86 G N -1.146 107.664 108.800 0.016 0.000 2.286 86 G HA2 0.121 4.081 3.960 0.000 0.000 0.118 86 G HA3 0.121 4.081 3.960 0.000 0.000 0.118 86 G C -1.330 173.591 174.900 0.035 0.000 1.267 86 G CA -0.029 45.086 45.100 0.024 0.000 1.171 86 G HN 0.336 nan 8.290 nan 0.000 0.465 87 D N 0.825 121.246 120.400 0.035 0.000 2.380 87 D HA 0.503 5.143 4.640 0.000 0.000 0.230 87 D C 1.322 177.651 176.300 0.048 0.000 1.154 87 D CA -0.026 53.995 54.000 0.036 0.000 0.859 87 D CB 1.046 41.858 40.800 0.020 0.000 1.045 87 D HN 0.413 nan 8.370 nan 0.000 0.495 88 E N 2.665 122.905 120.200 0.067 0.000 2.118 88 E HA -0.167 4.183 4.350 0.000 0.000 0.195 88 E C 1.628 178.270 176.600 0.070 0.000 0.992 88 E CA 0.851 57.307 56.400 0.094 0.000 0.804 88 E CB 0.191 29.968 29.700 0.129 0.000 0.741 88 E HN 0.667 nan 8.360 nan 0.000 0.458 89 I N 0.778 121.370 120.570 0.036 0.000 2.163 89 I HA -0.235 3.935 4.170 0.000 0.000 0.240 89 I C 2.581 178.654 176.117 -0.074 0.000 1.081 89 I CA 0.900 62.187 61.300 -0.020 0.000 1.353 89 I CB -0.308 37.680 38.000 -0.020 0.000 1.054 89 I HN 0.054 nan 8.210 nan 0.000 0.407 90 A N 0.979 123.768 122.820 -0.050 0.000 1.908 90 A HA -0.186 4.134 4.320 0.000 0.000 0.218 90 A C 2.276 179.831 177.584 -0.048 0.000 1.181 90 A CA 1.648 53.645 52.037 -0.067 0.000 0.627 90 A CB -0.860 18.121 19.000 -0.032 0.000 0.818 90 A HN 0.410 nan 8.150 nan 0.000 0.445 91 I N -0.615 119.956 120.570 0.001 0.000 2.353 91 I HA -0.122 4.048 4.170 0.000 0.000 0.248 91 I C 2.627 178.774 176.117 0.050 0.000 1.119 91 I CA 0.930 62.254 61.300 0.040 0.000 1.417 91 I CB -0.470 37.574 38.000 0.073 0.000 1.078 91 I HN 0.390 nan 8.210 nan 0.000 0.421 92 G N 0.955 109.772 108.800 0.027 0.000 2.422 92 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 92 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 92 G C 1.732 176.592 174.900 -0.067 0.000 1.140 92 G CA 0.443 45.548 45.100 0.009 0.000 0.775 92 G HN 0.320 nan 8.290 nan 0.000 0.545 93 K N 0.258 120.551 120.400 -0.178 0.000 2.116 93 K HA 0.016 4.336 4.320 0.000 0.000 0.203 93 K C 1.950 178.480 176.600 -0.118 0.000 1.052 93 K CA 0.983 57.053 56.287 -0.362 0.000 0.952 93 K CB 0.006 32.055 32.500 -0.751 0.000 0.729 93 K HN 0.087 nan 8.250 nan 0.000 0.446 94 D N 1.276 121.648 120.400 -0.047 0.000 2.144 94 D HA -0.106 4.534 4.640 0.000 0.000 0.200 94 D C 1.959 178.330 176.300 0.117 0.000 0.978 94 D CA 0.966 54.986 54.000 0.033 0.000 0.833 94 D CB -0.032 40.791 40.800 0.038 0.000 0.961 94 D HN 0.101 nan 8.370 nan 0.000 0.470 95 L N 0.779 122.102 121.223 0.168 0.000 2.046 95 L HA -0.149 4.191 4.340 0.000 0.000 0.208 95 L C 2.558 179.571 176.870 0.238 0.000 1.077 95 L CA 1.141 56.186 54.840 0.341 0.000 0.747 95 L CB -0.337 41.962 42.059 0.399 0.000 0.896 95 L HN -0.035 nan 8.230 nan 0.000 0.432 96 A N -0.453 122.424 122.820 0.095 0.000 1.930 96 A HA -0.213 4.107 4.320 0.000 0.000 0.217 96 A C 1.928 179.450 177.584 -0.104 0.000 1.175 96 A CA 1.824 53.785 52.037 -0.126 0.000 0.627 96 A CB -0.433 18.548 19.000 -0.032 0.000 0.815 96 A HN 0.346 nan 8.150 nan 0.000 0.443 97 D N 0.118 120.543 120.400 0.041 0.000 2.117 97 D HA -0.035 4.605 4.640 0.000 0.000 0.198 97 D C 2.266 178.549 176.300 -0.029 0.000 0.982 97 D CA 1.520 55.537 54.000 0.028 0.000 0.828 97 D CB -0.413 40.434 40.800 0.079 0.000 0.967 97 D HN 0.407 nan 8.370 nan 0.000 0.464 98 A N 1.092 123.920 122.820 0.014 0.000 1.898 98 A HA -0.026 4.294 4.320 0.000 0.000 0.216 98 A C 2.313 179.757 177.584 -0.232 0.000 1.181 98 A CA 2.101 54.167 52.037 0.048 0.000 0.620 98 A CB -0.658 18.545 19.000 0.337 0.000 0.819 98 A HN 0.227 nan 8.150 nan 0.000 0.442 99 A N -0.295 122.122 122.820 -0.673 0.000 1.933 99 A HA -0.176 4.144 4.320 0.000 0.000 0.218 99 A C 2.144 179.498 177.584 -0.383 0.000 1.175 99 A CA 2.000 53.454 52.037 -0.972 0.000 0.628 99 A CB -0.410 18.146 19.000 -0.739 0.000 0.814 99 A HN 0.546 nan 8.150 nan 0.000 0.444 100 K N -0.752 119.488 120.400 -0.266 0.000 2.103 100 K HA -0.063 4.257 4.320 0.000 0.000 0.204 100 K C 2.277 178.817 176.600 -0.100 0.000 1.052 100 K CA 1.105 57.295 56.287 -0.162 0.000 0.945 100 K CB -0.141 32.268 32.500 -0.151 0.000 0.722 100 K HN 0.388 nan 8.250 nan 0.000 0.443 101 R N -0.075 120.376 120.500 -0.082 0.000 2.148 101 R HA -0.035 4.305 4.340 0.000 0.000 0.227 101 R C 1.952 178.241 176.300 -0.018 0.000 1.103 101 R CA 1.086 57.166 56.100 -0.035 0.000 0.983 101 R CB -0.086 30.209 30.300 -0.010 0.000 0.874 101 R HN 0.238 nan 8.270 nan 0.000 0.451 102 A N -0.277 122.526 122.820 -0.028 0.000 2.014 102 A HA 0.063 4.383 4.320 0.000 0.000 0.218 102 A C 1.747 179.335 177.584 0.007 0.000 1.163 102 A CA 1.163 53.208 52.037 0.013 0.000 0.652 102 A CB -0.585 18.442 19.000 0.046 0.000 0.808 102 A HN 0.511 nan 8.150 nan 0.000 0.449 103 G N -1.474 107.316 108.800 -0.017 0.000 2.186 103 G HA2 -0.370 3.590 3.960 0.000 0.000 0.266 103 G HA3 -0.370 3.590 3.960 0.000 0.000 0.266 103 G C 0.897 175.812 174.900 0.024 0.000 0.982 103 G CA 1.864 46.962 45.100 -0.003 0.000 0.670 103 G HN 1.360 nan 8.290 nan 0.000 0.533 104 T N -2.021 112.558 114.554 0.041 0.000 3.044 104 T HA 0.521 4.871 4.350 0.000 0.000 0.260 104 T C 0.895 175.664 174.700 0.115 0.000 1.019 104 T CA -0.224 61.928 62.100 0.087 0.000 0.921 104 T CB 0.642 69.570 68.868 0.100 0.000 1.053 104 T HN 0.219 nan 8.240 nan 0.000 0.533 105 I N 3.189 123.809 120.570 0.083 0.000 2.517 105 I HA 0.177 4.347 4.170 0.000 0.000 0.285 105 I C 1.167 177.366 176.117 0.137 0.000 1.106 105 I CA 0.324 61.698 61.300 0.124 0.000 1.402 105 I CB 0.654 38.727 38.000 0.122 0.000 1.399 105 I HN 0.375 nan 8.210 nan 0.000 0.535 106 Q N 4.439 124.342 119.800 0.171 0.000 2.373 106 Q HA 0.128 4.468 4.340 0.000 0.000 0.210 106 Q C 0.217 176.349 176.000 0.220 0.000 0.913 106 Q CA 0.540 56.435 55.803 0.152 0.000 0.911 106 Q CB 0.674 29.491 28.738 0.131 0.000 1.040 106 Q HN 0.636 nan 8.270 nan 0.000 0.521 107 H N -0.535 118.647 119.070 0.188 0.000 3.240 107 H HA 0.194 4.750 4.556 0.000 0.000 0.326 107 H C -2.030 173.503 175.328 0.342 0.000 1.015 107 H CA -0.796 55.410 56.048 0.264 0.000 1.504 107 H CB 1.008 30.981 29.762 0.352 0.000 1.754 107 H HN 0.040 nan 8.280 nan 0.000 0.505 108 Y N 6.785 127.307 120.300 0.370 0.000 2.434 108 Y HA 0.346 4.896 4.550 0.000 0.000 0.341 108 Y C -0.853 175.115 175.900 0.114 0.000 0.965 108 Y CA -0.664 57.563 58.100 0.212 0.000 1.205 108 Y CB 0.260 38.785 38.460 0.108 0.000 1.121 108 Y HN 0.501 nan 8.280 nan 0.000 0.507 109 I N 7.203 127.801 120.570 0.048 0.000 2.331 109 I HA 0.144 4.314 4.170 0.000 0.000 0.292 109 I C -1.088 175.060 176.117 0.053 0.000 0.998 109 I CA -0.852 60.435 61.300 -0.022 0.000 1.267 109 I CB 0.852 38.781 38.000 -0.119 0.000 1.386 109 I HN 0.523 nan 8.210 nan 0.000 0.476 110 Y N 5.662 125.952 120.300 -0.017 0.000 2.364 110 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 110 Y C 0.027 175.997 175.900 0.116 0.000 0.975 110 Y CA -0.744 57.409 58.100 0.089 0.000 1.089 110 Y CB 1.932 40.635 38.460 0.405 0.000 1.192 110 Y HN 0.475 nan 8.280 nan 0.000 0.454 111 S N 4.624 119.868 115.700 -0.760 0.000 2.400 111 S HA 0.403 4.873 4.470 0.000 0.000 0.295 111 S C -0.399 173.730 174.600 -0.785 0.000 1.113 111 S CA -0.172 57.712 58.200 -0.526 0.000 1.064 111 S CB -0.268 62.699 63.200 -0.389 0.000 0.990 111 S HN 0.709 nan 8.310 nan 0.000 0.502 112 S N 4.596 120.004 115.700 -0.487 0.000 2.664 112 S HA 0.800 5.270 4.470 0.000 0.000 0.304 112 S C -0.813 173.331 174.600 -0.760 0.000 1.099 112 S CA -0.756 57.158 58.200 -0.477 0.000 1.003 112 S CB 0.672 63.751 63.200 -0.202 0.000 1.092 112 S HN 0.702 nan 8.310 nan 0.000 0.525 113 M N 3.059 122.410 119.600 -0.415 0.000 2.572 113 M HA 0.529 5.009 4.480 0.000 0.000 0.299 113 M C -2.557 173.766 176.300 0.038 0.000 1.205 113 M CA -2.480 52.659 55.300 -0.268 0.000 0.876 113 M CB 1.706 34.174 32.600 -0.219 0.000 1.728 113 M HN 0.466 nan 8.290 nan 0.000 0.458 114 P HA 0.153 nan 4.420 nan 0.000 0.274 114 P C -1.026 176.329 177.300 0.092 0.000 1.256 114 P CA -0.073 63.112 63.100 0.142 0.000 0.795 114 P CB 0.893 32.661 31.700 0.112 0.000 1.038 115 D N -0.682 119.696 120.400 -0.037 0.000 2.425 115 D HA 0.153 4.793 4.640 0.000 0.000 0.240 115 D C 0.449 176.812 176.300 0.104 0.000 1.080 115 D CA -0.364 53.681 54.000 0.075 0.000 0.836 115 D CB 0.687 41.480 40.800 -0.012 0.000 1.125 115 D HN 0.253 nan 8.370 nan 0.000 0.525 116 H N 0.821 120.075 119.070 0.306 0.000 2.470 116 H HA -0.036 4.520 4.556 0.000 0.000 0.289 116 H C 2.023 177.522 175.328 0.286 0.000 1.033 116 H CA 1.355 57.656 56.048 0.422 0.000 1.331 116 H CB 0.434 30.417 29.762 0.369 0.000 1.414 116 H HN 0.361 nan 8.280 nan 0.000 0.545 117 S N 0.306 116.132 115.700 0.210 0.000 2.555 117 S HA -0.033 4.437 4.470 0.000 0.000 0.230 117 S C 1.648 176.177 174.600 -0.118 0.000 0.978 117 S CA 0.523 58.742 58.200 0.032 0.000 0.934 117 S CB -0.268 62.951 63.200 0.032 0.000 0.766 117 S HN 0.366 nan 8.310 nan 0.000 0.533 118 L N -1.160 119.960 121.223 -0.171 0.000 2.446 118 L HA 0.234 4.574 4.340 0.000 0.000 0.219 118 L C 1.141 177.553 176.870 -0.763 0.000 1.116 118 L CA 0.673 55.231 54.840 -0.470 0.000 0.844 118 L CB -0.233 41.450 42.059 -0.627 0.000 0.970 118 L HN 0.348 nan 8.230 nan 0.000 0.457 119 Y N -0.586 119.561 120.300 -0.256 0.000 2.500 119 Y HA 0.480 5.030 4.550 0.000 0.000 0.246 119 Y C 1.053 176.454 175.900 -0.832 0.000 1.146 119 Y CA -0.270 57.615 58.100 -0.358 0.000 1.230 119 Y CB 1.070 39.445 38.460 -0.142 0.000 1.214 119 Y HN 0.002 nan 8.280 nan 0.000 0.526 120 G N -0.265 107.953 108.800 -0.970 0.000 2.506 120 G HA2 0.233 4.193 3.960 0.000 0.000 0.292 120 G HA3 0.233 4.193 3.960 0.000 0.000 0.292 120 G C -2.500 171.794 174.900 -1.009 0.000 1.425 120 G CA -0.997 43.188 45.100 -1.525 0.000 0.788 120 G HN -0.323 nan 8.290 nan 0.000 0.490 121 P HA 0.047 nan 4.420 nan 0.000 0.244 121 P C -0.156 176.960 177.300 -0.306 0.000 1.211 121 P CA 0.134 62.987 63.100 -0.411 0.000 0.760 121 P CB 0.064 31.598 31.700 -0.276 0.000 0.961 122 W N 2.493 123.598 121.300 -0.326 0.000 2.126 122 W HA 0.254 4.914 4.660 0.000 0.000 0.346 122 W C -1.761 174.696 176.519 -0.103 0.000 1.279 122 W CA -2.607 54.553 57.345 -0.308 0.000 1.259 122 W CB -1.160 28.181 29.460 -0.198 0.000 1.133 122 W HN 0.006 nan 8.180 nan 0.000 0.592 123 P HA 0.429 nan 4.420 nan 0.000 0.284 123 P C -1.099 176.281 177.300 0.134 0.000 1.292 123 P CA -0.447 62.716 63.100 0.105 0.000 0.800 123 P CB 1.028 32.766 31.700 0.063 0.000 1.188 124 A N 0.461 123.343 122.820 0.103 0.000 2.274 124 A HA 0.421 4.741 4.320 0.000 0.000 0.309 124 A C -0.060 177.565 177.584 0.070 0.000 1.226 124 A CA -0.674 51.449 52.037 0.143 0.000 0.853 124 A CB 0.033 19.110 19.000 0.130 0.000 1.146 124 A HN 0.288 nan 8.150 nan 0.000 0.518 125 V N 6.114 126.071 119.914 0.072 0.000 2.397 125 V HA 0.098 4.218 4.120 0.000 0.000 0.262 125 V C -0.928 175.143 176.094 -0.039 0.000 1.047 125 V CA -0.623 61.581 62.300 -0.161 0.000 1.003 125 V CB 0.597 32.071 31.823 -0.581 0.000 1.037 125 V HN 0.908 nan 8.190 nan 0.000 0.480 126 P HA -0.225 nan 4.420 nan 0.000 0.218 126 P C 1.048 178.395 177.300 0.079 0.000 1.150 126 P CA 1.756 64.874 63.100 0.030 0.000 0.841 126 P CB 0.230 31.936 31.700 0.009 0.000 0.784 127 M N -4.079 115.553 119.600 0.054 0.000 2.419 127 M HA 0.126 4.606 4.480 0.000 0.000 0.252 127 M C 0.970 177.560 176.300 0.483 0.000 1.143 127 M CA 0.229 55.641 55.300 0.188 0.000 0.985 127 M CB 0.044 32.731 32.600 0.146 0.000 1.489 127 M HN -0.031 nan 8.290 nan 0.000 0.484 128 W N -0.078 121.295 121.300 0.121 0.000 3.517 128 W HA 0.401 5.061 4.660 0.000 0.000 0.234 128 W C 2.442 179.055 176.519 0.157 0.000 0.972 128 W CA 0.348 57.776 57.345 0.139 0.000 2.002 128 W CB -1.252 28.314 29.460 0.175 0.000 1.018 128 W HN 0.111 nan 8.180 nan 0.000 0.712 129 A N 1.396 124.465 122.820 0.414 0.000 1.927 129 A HA -0.194 4.126 4.320 0.000 0.000 0.220 129 A C -0.161 177.591 177.584 0.281 0.000 1.185 129 A CA 2.401 54.623 52.037 0.309 0.000 0.639 129 A CB -2.018 17.124 19.000 0.237 0.000 0.820 129 A HN 0.149 nan 8.150 nan 0.000 0.451 130 P HA -0.194 nan 4.420 nan 0.000 0.216 130 P C 1.210 178.638 177.300 0.213 0.000 1.153 130 P CA 1.701 64.914 63.100 0.189 0.000 0.858 130 P CB -0.093 31.706 31.700 0.164 0.000 0.789 131 K N -1.720 118.838 120.400 0.263 0.000 2.063 131 K HA -0.178 4.142 4.320 0.000 0.000 0.208 131 K C 2.023 178.813 176.600 0.317 0.000 1.048 131 K CA 1.307 57.791 56.287 0.328 0.000 0.928 131 K CB -0.827 31.819 32.500 0.244 0.000 0.713 131 K HN 0.079 nan 8.250 nan 0.000 0.442 132 F N 2.380 122.406 119.950 0.125 0.000 2.120 132 F HA -0.257 4.270 4.527 0.000 0.000 0.300 132 F C 2.161 177.983 175.800 0.035 0.000 1.095 132 F CA 1.635 59.680 58.000 0.073 0.000 1.249 132 F CB -0.565 38.496 39.000 0.102 0.000 0.995 132 F HN -0.033 nan 8.300 nan 0.000 0.480 133 T N -0.381 114.208 114.554 0.058 0.000 2.788 133 T HA -0.152 4.198 4.350 0.000 0.000 0.268 133 T C 2.184 176.824 174.700 -0.100 0.000 1.044 133 T CA 1.593 63.668 62.100 -0.041 0.000 1.139 133 T CB -0.610 68.282 68.868 0.040 0.000 0.867 133 T HN 0.128 nan 8.240 nan 0.000 0.454 134 V N 1.218 121.083 119.914 -0.081 0.000 2.548 134 V HA -0.105 4.015 4.120 0.000 0.000 0.249 134 V C 2.475 178.409 176.094 -0.266 0.000 1.055 134 V CA 1.471 63.662 62.300 -0.181 0.000 1.065 134 V CB -0.525 31.138 31.823 -0.267 0.000 0.681 134 V HN 0.539 nan 8.190 nan 0.000 0.462 135 E N 0.967 121.000 120.200 -0.279 0.000 2.038 135 E HA -0.265 4.085 4.350 0.000 0.000 0.195 135 E C 2.025 178.348 176.600 -0.460 0.000 1.000 135 E CA 1.994 58.117 56.400 -0.460 0.000 0.803 135 E CB -0.210 29.096 29.700 -0.656 0.000 0.750 135 E HN 0.763 nan 8.360 nan 0.000 0.448 136 N N -0.806 117.615 118.700 -0.465 0.000 2.104 136 N HA -0.232 4.508 4.740 0.000 0.000 0.190 136 N C 1.893 177.311 175.510 -0.154 0.000 1.024 136 N CA 1.314 54.163 53.050 -0.334 0.000 0.853 136 N CB -0.315 37.979 38.487 -0.322 0.000 1.008 136 N HN 0.235 nan 8.380 nan 0.000 0.424 137 Y N 1.912 122.083 120.300 -0.215 0.000 2.181 137 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 137 Y C 2.277 178.089 175.900 -0.146 0.000 1.146 137 Y CA 1.006 59.011 58.100 -0.159 0.000 1.164 137 Y CB -0.271 38.097 38.460 -0.154 0.000 0.982 137 Y HN -0.177 nan 8.280 nan 0.000 0.515 138 V N 0.728 120.618 119.914 -0.041 0.000 2.287 138 V HA -0.369 3.751 4.120 0.000 0.000 0.248 138 V C 2.365 178.419 176.094 -0.067 0.000 1.053 138 V CA 2.429 64.686 62.300 -0.073 0.000 1.027 138 V CB -0.560 31.344 31.823 0.134 0.000 0.646 138 V HN 0.381 nan 8.190 nan 0.000 0.447 139 R N -0.531 119.980 120.500 0.018 0.000 2.096 139 R HA -0.219 4.121 4.340 0.000 0.000 0.235 139 R C 2.426 178.667 176.300 -0.098 0.000 1.127 139 R CA 1.703 57.813 56.100 0.017 0.000 0.968 139 R CB -0.388 29.919 30.300 0.011 0.000 0.861 139 R HN 0.614 nan 8.270 nan 0.000 0.440 140 Q N 1.070 120.756 119.800 -0.191 0.000 2.096 140 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 140 Q C 1.929 177.762 176.000 -0.277 0.000 0.982 140 Q CA 1.321 56.980 55.803 -0.241 0.000 0.850 140 Q CB 0.004 28.549 28.738 -0.323 0.000 0.901 140 Q HN 0.391 nan 8.270 nan 0.000 0.422 141 L N -0.900 120.102 121.223 -0.369 0.000 2.376 141 L HA 0.024 4.364 4.340 0.000 0.000 0.219 141 L C 1.441 178.199 176.870 -0.186 0.000 1.133 141 L CA 0.712 55.365 54.840 -0.312 0.000 0.816 141 L CB -0.279 41.561 42.059 -0.365 0.000 0.933 141 L HN 0.595 nan 8.230 nan 0.000 0.449 142 G N 0.353 109.068 108.800 -0.141 0.000 2.141 142 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 142 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 142 G C 0.161 175.019 174.900 -0.069 0.000 0.982 142 G CA -0.348 44.703 45.100 -0.083 0.000 0.662 142 G HN 0.203 nan 8.290 nan 0.000 0.527 143 L N 1.347 122.511 121.223 -0.100 0.000 2.455 143 L HA 0.293 4.633 4.340 0.000 0.000 0.272 143 L C -1.631 175.239 176.870 0.001 0.000 1.174 143 L CA -1.562 53.228 54.840 -0.084 0.000 0.869 143 L CB 0.575 42.504 42.059 -0.216 0.000 1.130 143 L HN -0.081 nan 8.230 nan 0.000 0.474 144 P HA 0.052 nan 4.420 nan 0.000 0.264 144 P C -0.979 176.404 177.300 0.138 0.000 1.229 144 P CA 0.086 63.214 63.100 0.047 0.000 0.780 144 P CB 0.591 32.307 31.700 0.027 0.000 0.808 145 S N 1.712 117.475 115.700 0.106 0.000 2.661 145 S HA 0.854 5.324 4.470 0.000 0.000 0.285 145 S C -0.740 173.863 174.600 0.004 0.000 1.138 145 S CA -0.689 57.563 58.200 0.086 0.000 0.855 145 S CB 1.685 64.831 63.200 -0.089 0.000 1.136 145 S HN 0.219 nan 8.310 nan 0.000 0.484 146 T N 1.337 115.765 114.554 -0.209 0.000 2.993 146 T HA 0.572 4.922 4.350 0.000 0.000 0.312 146 T C -1.791 172.630 174.700 -0.466 0.000 1.115 146 T CA -0.402 61.621 62.100 -0.129 0.000 1.027 146 T CB 0.642 69.624 68.868 0.191 0.000 1.116 146 T HN 0.482 nan 8.240 nan 0.000 0.464 147 F N 2.295 122.420 119.950 0.291 0.000 2.426 147 F HA 0.559 5.086 4.527 0.000 0.000 0.348 147 F C 0.426 176.408 175.800 0.304 0.000 1.124 147 F CA -1.139 57.047 58.000 0.311 0.000 1.008 147 F CB 1.369 40.620 39.000 0.418 0.000 1.139 147 F HN 0.361 nan 8.300 nan 0.000 0.452 148 V N 1.067 121.164 119.914 0.304 0.000 2.481 148 V HA 0.510 4.630 4.120 0.000 0.000 0.286 148 V C -1.220 175.025 176.094 0.253 0.000 1.042 148 V CA -0.898 61.535 62.300 0.222 0.000 0.928 148 V CB 1.068 32.943 31.823 0.087 0.000 0.986 148 V HN 0.680 nan 8.190 nan 0.000 0.462 149 Y N 3.219 123.470 120.300 -0.082 0.000 2.345 149 Y HA 0.720 5.270 4.550 0.000 0.000 0.331 149 Y C 0.752 176.612 175.900 -0.066 0.000 0.959 149 Y CA -0.640 57.383 58.100 -0.129 0.000 1.204 149 Y CB 1.776 39.962 38.460 -0.456 0.000 1.135 149 Y HN 1.012 nan 8.280 nan 0.000 0.477 150 A N 2.818 125.732 122.820 0.156 0.000 2.401 150 A HA 0.568 4.888 4.320 0.000 0.000 0.259 150 A C 0.717 178.348 177.584 0.079 0.000 1.103 150 A CA 0.141 52.242 52.037 0.107 0.000 0.789 150 A CB 0.072 19.094 19.000 0.035 0.000 1.035 150 A HN 0.853 nan 8.150 nan 0.000 0.491 151 G N 0.669 109.430 108.800 -0.065 0.000 2.580 151 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 151 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 151 G C 0.016 174.559 174.900 -0.596 0.000 1.212 151 G CA -0.894 43.927 45.100 -0.465 0.000 0.939 151 G HN 0.762 nan 8.290 nan 0.000 0.513 152 I N 0.279 120.268 120.570 -0.968 0.000 2.683 152 I HA -0.044 4.126 4.170 0.000 0.000 0.286 152 I C -0.243 175.628 176.117 -0.411 0.000 1.175 152 I CA -0.144 60.637 61.300 -0.865 0.000 1.429 152 I CB 0.171 37.335 38.000 -1.393 0.000 1.371 152 I HN 0.233 nan 8.210 nan 0.000 0.569 153 Y N 5.927 126.042 120.300 -0.308 0.000 2.620 153 Y HA -0.017 4.533 4.550 0.000 0.000 0.330 153 Y C 1.440 177.229 175.900 -0.186 0.000 1.186 153 Y CA -0.179 57.811 58.100 -0.183 0.000 1.467 153 Y CB -0.242 38.118 38.460 -0.166 0.000 1.262 153 Y HN 0.510 nan 8.280 nan 0.000 0.550 154 N N 2.172 120.859 118.700 -0.021 0.000 2.120 154 N HA -0.192 4.548 4.740 0.000 0.000 0.188 154 N C 1.135 176.220 175.510 -0.709 0.000 1.024 154 N CA 1.443 54.252 53.050 -0.402 0.000 0.852 154 N CB -0.274 37.823 38.487 -0.650 0.000 1.003 154 N HN 0.680 nan 8.380 nan 0.000 0.424 155 N N 0.359 118.801 118.700 -0.430 0.000 2.421 155 N HA 0.001 4.741 4.740 0.000 0.000 0.201 155 N C 0.260 175.834 175.510 0.107 0.000 1.198 155 N CA 0.165 53.198 53.050 -0.027 0.000 0.838 155 N CB -0.173 38.421 38.487 0.177 0.000 1.011 155 N HN 0.122 nan 8.380 nan 0.000 0.463 156 N N 0.518 119.177 118.700 -0.068 0.000 2.354 156 N HA 0.002 4.742 4.740 0.000 0.000 0.179 156 N C -0.195 175.399 175.510 0.140 0.000 1.021 156 N CA 0.263 53.282 53.050 -0.051 0.000 0.887 156 N CB -0.195 37.957 38.487 -0.558 0.000 0.974 156 N HN 0.143 nan 8.380 nan 0.000 0.437 157 F N 0.950 121.028 119.950 0.212 0.000 2.563 157 F HA 0.145 4.672 4.527 0.000 0.000 0.363 157 F C 1.283 177.390 175.800 0.513 0.000 1.123 157 F CA 0.285 58.460 58.000 0.290 0.000 1.307 157 F CB 0.504 39.587 39.000 0.137 0.000 1.115 157 F HN -0.262 nan 8.300 nan 0.000 0.592 158 T N 0.185 115.168 114.554 0.715 0.000 2.893 158 T HA 0.287 4.637 4.350 0.000 0.000 0.337 158 T C 0.400 175.357 174.700 0.428 0.000 1.587 158 T CA -0.076 62.336 62.100 0.519 0.000 1.066 158 T CB 0.909 69.929 68.868 0.253 0.000 1.414 158 T HN 0.588 nan 8.240 nan 0.000 0.488 159 S N 2.579 118.480 115.700 0.336 0.000 2.496 159 S HA 0.274 4.744 4.470 0.000 0.000 0.224 159 S C 0.951 175.656 174.600 0.175 0.000 0.996 159 S CA -0.184 58.202 58.200 0.311 0.000 0.927 159 S CB -0.598 62.809 63.200 0.344 0.000 0.774 159 S HN 0.628 nan 8.310 nan 0.000 0.524 160 L N 2.757 124.019 121.223 0.065 0.000 2.483 160 L HA 0.196 4.536 4.340 0.000 0.000 0.275 160 L C -1.517 175.363 176.870 0.018 0.000 1.220 160 L CA -1.492 53.304 54.840 -0.075 0.000 0.833 160 L CB -0.043 41.763 42.059 -0.423 0.000 1.102 160 L HN 0.088 nan 8.230 nan 0.000 0.490 161 P HA -0.095 nan 4.420 nan 0.000 0.286 161 P C -0.496 177.038 177.300 0.389 0.000 1.577 161 P CA 0.542 63.761 63.100 0.198 0.000 0.805 161 P CB -0.443 31.351 31.700 0.158 0.000 1.706 162 Y N 0.837 121.255 120.300 0.197 0.000 2.304 162 Y HA 0.232 4.782 4.550 0.000 0.000 0.327 162 Y C -1.372 174.668 175.900 0.232 0.000 1.209 162 Y CA -3.160 55.074 58.100 0.224 0.000 1.299 162 Y CB 0.301 38.924 38.460 0.272 0.000 1.249 162 Y HN -0.010 nan 8.280 nan 0.000 0.519 163 P HA -0.076 nan 4.420 nan 0.000 0.267 163 P C 0.272 177.720 177.300 0.248 0.000 1.200 163 P CA 0.220 63.423 63.100 0.171 0.000 0.772 163 P CB 0.676 32.326 31.700 -0.084 0.000 0.855 164 L N 1.975 123.261 121.223 0.105 0.000 5.036 164 L HA -0.270 4.070 4.340 0.000 0.000 0.395 164 L C 0.197 177.070 176.870 0.004 0.000 0.792 164 L CA 2.042 56.853 54.840 -0.050 0.000 2.205 164 L CB -1.800 40.142 42.059 -0.194 0.000 1.065 164 L HN 0.425 nan 8.230 nan 0.000 0.632 165 F N 0.646 120.959 119.950 0.605 0.000 2.879 165 F HA 0.421 4.948 4.527 0.000 0.000 0.354 165 F C 1.005 177.138 175.800 0.554 0.000 1.291 165 F CA -0.095 58.259 58.000 0.589 0.000 1.238 165 F CB 0.146 39.165 39.000 0.032 0.000 1.005 165 F HN 0.157 nan 8.300 nan 0.000 0.508 166 Q N 2.125 122.346 119.800 0.702 0.000 2.389 166 Q HA 0.217 4.557 4.340 0.000 0.000 0.244 166 Q C -0.063 176.221 176.000 0.473 0.000 1.056 166 Q CA -0.694 55.424 55.803 0.525 0.000 0.908 166 Q CB 0.727 29.700 28.738 0.392 0.000 1.273 166 Q HN 0.253 nan 8.270 nan 0.000 0.471 167 M N 4.740 124.510 119.600 0.284 0.000 2.775 167 M HA 0.108 4.588 4.480 0.000 0.000 0.313 167 M C -0.604 175.876 176.300 0.300 0.000 1.429 167 M CA 0.119 55.406 55.300 -0.022 0.000 1.494 167 M CB -0.017 32.249 32.600 -0.557 0.000 1.274 167 M HN 0.494 nan 8.290 nan 0.000 0.491 168 E N 2.902 123.307 120.200 0.342 0.000 2.338 168 E HA 0.161 4.511 4.350 0.000 0.000 0.272 168 E C -1.244 175.475 176.600 0.199 0.000 1.029 168 E CA -0.549 56.019 56.400 0.281 0.000 0.872 168 E CB 0.762 30.574 29.700 0.186 0.000 1.015 168 E HN 0.625 nan 8.360 nan 0.000 0.417 169 L N 6.430 127.615 121.223 -0.064 0.000 2.282 169 L HA 0.229 4.569 4.340 0.000 0.000 0.287 169 L C -0.701 175.973 176.870 -0.326 0.000 1.075 169 L CA -0.339 54.139 54.840 -0.603 0.000 0.839 169 L CB 0.580 42.183 42.059 -0.760 0.000 1.219 169 L HN 0.619 nan 8.230 nan 0.000 0.434 170 M N 6.181 125.614 119.600 -0.278 0.000 2.240 170 M HA 0.246 4.726 4.480 0.000 0.000 0.333 170 M C -1.145 175.059 176.300 -0.160 0.000 1.110 170 M CA -2.288 52.923 55.300 -0.148 0.000 1.173 170 M CB -0.234 32.312 32.600 -0.089 0.000 1.458 170 M HN 0.274 nan 8.290 nan 0.000 0.458 171 P HA -0.212 nan 4.420 nan 0.000 0.218 171 P C 0.545 177.800 177.300 -0.075 0.000 1.152 171 P CA 1.529 64.584 63.100 -0.074 0.000 0.857 171 P CB -0.108 31.566 31.700 -0.045 0.000 0.787 172 D N -1.901 118.455 120.400 -0.074 0.000 2.390 172 D HA -0.034 4.606 4.640 0.000 0.000 0.235 172 D C 1.460 177.711 176.300 -0.082 0.000 1.040 172 D CA 1.059 55.023 54.000 -0.060 0.000 0.923 172 D CB -0.936 39.837 40.800 -0.046 0.000 0.886 172 D HN 0.297 nan 8.370 nan 0.000 0.532 173 G N 0.525 109.244 108.800 -0.135 0.000 2.225 173 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 173 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 173 G C 0.597 175.318 174.900 -0.299 0.000 0.988 173 G CA 0.689 45.680 45.100 -0.181 0.000 0.625 173 G HN 0.781 nan 8.290 nan 0.000 0.527 174 T N -1.240 113.170 114.554 -0.240 0.000 2.816 174 T HA 0.693 5.043 4.350 0.000 0.000 0.282 174 T C 0.101 174.575 174.700 -0.376 0.000 0.993 174 T CA -0.474 61.499 62.100 -0.211 0.000 0.994 174 T CB 1.563 70.391 68.868 -0.068 0.000 1.025 174 T HN 0.311 nan 8.240 nan 0.000 0.529 175 F N 0.188 120.083 119.950 -0.092 0.000 2.483 175 F HA 0.666 5.193 4.527 0.000 0.000 0.329 175 F C 0.682 176.452 175.800 -0.049 0.000 1.064 175 F CA -0.799 57.138 58.000 -0.105 0.000 0.986 175 F CB 1.850 40.742 39.000 -0.180 0.000 1.218 175 F HN 0.763 nan 8.300 nan 0.000 0.484 176 E N 1.437 121.767 120.200 0.216 0.000 2.343 176 E HA 0.162 4.512 4.350 0.000 0.000 0.286 176 E C -2.255 174.540 176.600 0.324 0.000 0.915 176 E CA -0.674 55.835 56.400 0.182 0.000 0.784 176 E CB 1.360 31.149 29.700 0.149 0.000 1.251 176 E HN 0.581 nan 8.360 nan 0.000 0.407 177 W N 4.606 125.930 121.300 0.040 0.000 2.529 177 W HA 0.451 5.111 4.660 0.000 0.000 0.321 177 W C -1.365 175.159 176.519 0.009 0.000 1.047 177 W CA -0.578 56.850 57.345 0.138 0.000 1.216 177 W CB 0.825 30.358 29.460 0.121 0.000 1.357 177 W HN 0.554 nan 8.180 nan 0.000 0.489 178 H N 4.226 123.201 119.070 -0.159 0.000 2.551 178 H HA 0.767 5.323 4.556 0.000 0.000 0.321 178 H C -0.285 174.660 175.328 -0.638 0.000 1.028 178 H CA -0.289 55.492 56.048 -0.446 0.000 1.215 178 H CB 1.200 30.847 29.762 -0.193 0.000 1.414 178 H HN 0.505 nan 8.280 nan 0.000 0.480 179 A N 4.002 126.374 122.820 -0.747 0.000 2.604 179 A HA 0.469 4.789 4.320 0.000 0.000 0.295 179 A C -2.339 175.016 177.584 -0.382 0.000 1.067 179 A CA -1.606 50.112 52.037 -0.532 0.000 0.683 179 A CB 1.244 19.870 19.000 -0.623 0.000 1.281 179 A HN 0.445 nan 8.150 nan 0.000 0.407 180 P HA 0.032 nan 4.420 nan 0.000 0.221 180 P C 0.075 177.232 177.300 -0.238 0.000 1.150 180 P CA 0.668 63.553 63.100 -0.358 0.000 0.800 180 P CB -0.123 31.305 31.700 -0.453 0.000 0.787 181 F N 1.092 121.044 119.950 0.003 0.000 2.607 181 F HA -0.031 4.496 4.527 0.000 0.000 0.374 181 F C 1.466 177.330 175.800 0.107 0.000 1.104 181 F CA -0.231 57.798 58.000 0.050 0.000 1.296 181 F CB -0.552 38.443 39.000 -0.008 0.000 1.085 181 F HN -0.065 nan 8.300 nan 0.000 0.584 182 D N 4.984 125.537 120.400 0.254 0.000 2.488 182 D HA -0.040 4.600 4.640 0.000 0.000 0.238 182 D C -1.727 174.672 176.300 0.165 0.000 1.138 182 D CA -1.056 53.052 54.000 0.179 0.000 0.873 182 D CB 1.377 42.252 40.800 0.126 0.000 1.183 182 D HN 0.213 nan 8.370 nan 0.000 0.458 183 P HA -0.107 nan 4.420 nan 0.000 0.217 183 P C 0.226 177.530 177.300 0.006 0.000 1.148 183 P CA 1.120 64.272 63.100 0.086 0.000 0.828 183 P CB 0.280 32.108 31.700 0.213 0.000 0.783 184 D N -1.865 118.565 120.400 0.049 0.000 2.398 184 D HA 0.121 4.761 4.640 0.000 0.000 0.210 184 D C 0.705 177.035 176.300 0.051 0.000 1.094 184 D CA 0.098 54.124 54.000 0.043 0.000 0.839 184 D CB 0.333 41.161 40.800 0.047 0.000 0.963 184 D HN 0.230 nan 8.370 nan 0.000 0.506 185 I N 3.143 123.753 120.570 0.067 0.000 2.363 185 I HA 0.127 4.297 4.170 0.000 0.000 0.292 185 I C -2.214 173.942 176.117 0.065 0.000 1.075 185 I CA -1.710 59.636 61.300 0.077 0.000 1.333 185 I CB 0.701 38.766 38.000 0.108 0.000 1.415 185 I HN -0.443 nan 8.210 nan 0.000 0.502 186 P HA 0.078 nan 4.420 nan 0.000 0.264 186 P C -0.813 176.486 177.300 -0.003 0.000 1.183 186 P CA 0.356 63.484 63.100 0.047 0.000 0.763 186 P CB 0.494 32.218 31.700 0.041 0.000 0.807 187 L N 5.448 126.647 121.223 -0.041 0.000 2.333 187 L HA 0.588 4.928 4.340 0.000 0.000 0.269 187 L C -2.235 174.362 176.870 -0.455 0.000 1.010 187 L CA -2.441 52.207 54.840 -0.320 0.000 0.818 187 L CB 2.316 44.048 42.059 -0.545 0.000 1.306 187 L HN 0.215 nan 8.230 nan 0.000 0.430 188 P HA 0.162 nan 4.420 nan 0.000 0.293 188 P C -1.622 175.156 177.300 -0.870 0.000 1.313 188 P CA -0.378 62.332 63.100 -0.649 0.000 0.787 188 P CB 0.464 31.750 31.700 -0.690 0.000 0.910 189 W N 4.003 125.127 121.300 -0.294 0.000 2.576 189 W HA 0.651 5.311 4.660 0.000 0.000 0.360 189 W C -0.396 176.051 176.519 -0.120 0.000 1.109 189 W CA -0.643 56.559 57.345 -0.238 0.000 1.237 189 W CB 1.298 30.659 29.460 -0.166 0.000 1.369 189 W HN 0.153 nan 8.180 nan 0.000 0.609 190 L N 1.924 123.261 121.223 0.190 0.000 2.526 190 L HA 0.327 4.667 4.340 0.000 0.000 0.263 190 L C -1.235 175.762 176.870 0.211 0.000 0.943 190 L CA -0.461 54.515 54.840 0.226 0.000 0.859 190 L CB 1.876 44.055 42.059 0.199 0.000 1.313 190 L HN 0.373 nan 8.230 nan 0.000 0.406 191 D N 3.946 124.453 120.400 0.179 0.000 2.494 191 D HA 0.353 4.993 4.640 0.000 0.000 0.217 191 D C 1.024 177.388 176.300 0.107 0.000 1.153 191 D CA 0.648 54.711 54.000 0.106 0.000 0.954 191 D CB 1.688 42.542 40.800 0.089 0.000 1.034 191 D HN 0.802 nan 8.370 nan 0.000 0.518 192 A N 3.964 126.809 122.820 0.040 0.000 1.870 192 A HA -0.276 4.044 4.320 0.000 0.000 0.219 192 A C 1.949 179.509 177.584 -0.039 0.000 1.224 192 A CA 1.946 53.945 52.037 -0.063 0.000 0.650 192 A CB -0.528 18.208 19.000 -0.441 0.000 0.836 192 A HN 0.679 nan 8.150 nan 0.000 0.454 193 E N -2.055 118.128 120.200 -0.028 0.000 2.077 193 E HA -0.271 4.079 4.350 0.000 0.000 0.193 193 E C 2.070 178.691 176.600 0.034 0.000 0.989 193 E CA 1.287 57.685 56.400 -0.003 0.000 0.800 193 E CB -0.219 29.496 29.700 0.026 0.000 0.746 193 E HN 0.787 nan 8.360 nan 0.000 0.452 194 H N -0.207 118.865 119.070 0.003 0.000 2.448 194 H HA -0.004 4.552 4.556 0.000 0.000 0.292 194 H C 0.751 176.088 175.328 0.015 0.000 1.035 194 H CA 1.421 57.487 56.048 0.029 0.000 1.349 194 H CB 0.574 30.386 29.762 0.083 0.000 1.425 194 H HN 0.229 nan 8.280 nan 0.000 0.539 195 D N -0.532 119.981 120.400 0.189 0.000 2.479 195 D HA 0.040 4.680 4.640 0.000 0.000 0.216 195 D C 2.095 178.362 176.300 -0.054 0.000 1.110 195 D CA 0.062 54.101 54.000 0.065 0.000 0.841 195 D CB 0.677 41.474 40.800 -0.005 0.000 1.040 195 D HN 0.142 nan 8.370 nan 0.000 0.505 196 V N 1.414 121.306 119.914 -0.036 0.000 2.358 196 V HA -0.096 4.024 4.120 0.000 0.000 0.246 196 V C 2.541 178.486 176.094 -0.248 0.000 1.047 196 V CA 2.200 64.448 62.300 -0.087 0.000 1.035 196 V CB -0.732 31.046 31.823 -0.075 0.000 0.658 196 V HN 0.220 nan 8.190 nan 0.000 0.452 197 G N 0.603 109.242 108.800 -0.269 0.000 2.552 197 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 197 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 197 G C -0.193 174.478 174.900 -0.383 0.000 1.240 197 G CA 1.209 46.123 45.100 -0.311 0.000 0.796 197 G HN 0.477 nan 8.290 nan 0.000 0.568 198 P HA -0.156 nan 4.420 nan 0.000 0.216 198 P C 2.199 179.199 177.300 -0.501 0.000 1.154 198 P CA 2.341 64.952 63.100 -0.815 0.000 0.865 198 P CB -0.169 30.350 31.700 -1.969 0.000 0.789 199 A N -0.803 121.800 122.820 -0.362 0.000 1.877 199 A HA -0.174 4.146 4.320 0.000 0.000 0.216 199 A C 2.246 179.703 177.584 -0.213 0.000 1.186 199 A CA 1.508 53.499 52.037 -0.078 0.000 0.620 199 A CB -1.645 17.434 19.000 0.132 0.000 0.822 199 A HN 0.099 nan 8.150 nan 0.000 0.443 200 L N -0.599 120.427 121.223 -0.329 0.000 2.042 200 L HA -0.204 4.136 4.340 0.000 0.000 0.210 200 L C 2.607 179.243 176.870 -0.390 0.000 1.076 200 L CA 1.100 55.642 54.840 -0.496 0.000 0.749 200 L CB -0.614 41.067 42.059 -0.630 0.000 0.893 200 L HN 0.388 nan 8.230 nan 0.000 0.432 201 L N -0.577 120.535 121.223 -0.186 0.000 2.042 201 L HA -0.251 4.089 4.340 0.000 0.000 0.210 201 L C 2.669 179.566 176.870 0.045 0.000 1.076 201 L CA 1.166 56.006 54.840 -0.000 0.000 0.749 201 L CB -0.359 41.681 42.059 -0.032 0.000 0.893 201 L HN 0.316 nan 8.230 nan 0.000 0.432 202 Q N 0.334 120.128 119.800 -0.009 0.000 2.230 202 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 202 Q C 1.960 178.013 176.000 0.087 0.000 0.963 202 Q CA 1.404 57.256 55.803 0.081 0.000 0.866 202 Q CB -0.095 28.718 28.738 0.125 0.000 0.931 202 Q HN 0.497 nan 8.270 nan 0.000 0.452 203 I N -0.830 119.680 120.570 -0.101 0.000 2.202 203 I HA -0.218 3.952 4.170 0.000 0.000 0.242 203 I C 1.654 177.817 176.117 0.077 0.000 1.091 203 I CA 0.987 62.178 61.300 -0.182 0.000 1.368 203 I CB -0.302 37.353 38.000 -0.575 0.000 1.058 203 I HN 0.181 nan 8.210 nan 0.000 0.410 204 F N 1.323 121.286 119.950 0.021 0.000 2.102 204 F HA -0.223 4.304 4.527 0.000 0.000 0.298 204 F C 2.597 178.500 175.800 0.171 0.000 1.105 204 F CA 1.170 59.219 58.000 0.082 0.000 1.239 204 F CB -0.238 38.733 39.000 -0.049 0.000 0.991 204 F HN -0.090 nan 8.300 nan 0.000 0.474 205 K N 0.044 120.644 120.400 0.333 0.000 2.063 205 K HA -0.197 4.123 4.320 0.000 0.000 0.208 205 K C 1.495 178.239 176.600 0.241 0.000 1.048 205 K CA 1.760 58.197 56.287 0.249 0.000 0.928 205 K CB -0.325 32.294 32.500 0.200 0.000 0.713 205 K HN 0.145 nan 8.250 nan 0.000 0.442 206 D N -0.197 120.377 120.400 0.290 0.000 2.144 206 D HA -0.028 4.612 4.640 0.000 0.000 0.199 206 D C 0.945 177.392 176.300 0.244 0.000 0.984 206 D CA 1.321 55.492 54.000 0.286 0.000 0.834 206 D CB -0.272 40.824 40.800 0.492 0.000 0.955 206 D HN 0.373 nan 8.370 nan 0.000 0.465 207 G N 0.060 109.079 108.800 0.365 0.000 2.814 207 G HA2 -0.173 3.787 3.960 0.000 0.000 0.677 207 G HA3 -0.173 3.787 3.960 0.000 0.000 0.677 207 G C -1.937 172.985 174.900 0.036 0.000 1.429 207 G CA -0.202 45.060 45.100 0.270 0.000 0.868 207 G HN 0.019 nan 8.290 nan 0.000 0.553 208 P HA -0.056 nan 4.420 nan 0.000 0.234 208 P C 1.200 178.373 177.300 -0.212 0.000 1.167 208 P CA 1.219 64.051 63.100 -0.447 0.000 0.763 208 P CB 0.118 31.530 31.700 -0.481 0.000 0.835 209 Q N 0.014 119.724 119.800 -0.150 0.000 2.297 209 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 209 Q C 2.212 178.077 176.000 -0.225 0.000 0.962 209 Q CA 1.237 56.956 55.803 -0.139 0.000 0.879 209 Q CB -0.375 28.308 28.738 -0.091 0.000 0.947 209 Q HN 0.317 nan 8.270 nan 0.000 0.462 210 K N -1.389 118.815 120.400 -0.327 0.000 2.306 210 K HA 0.038 4.358 4.320 0.000 0.000 0.200 210 K C 0.636 176.627 176.600 -1.014 0.000 1.083 210 K CA 0.274 56.167 56.287 -0.657 0.000 0.959 210 K CB 0.240 32.283 32.500 -0.762 0.000 0.994 210 K HN 0.218 nan 8.250 nan 0.000 0.492 211 W N 1.501 122.632 121.300 -0.283 0.000 3.103 211 W HA 0.224 4.884 4.660 0.000 0.000 0.325 211 W C 0.142 176.510 176.519 -0.251 0.000 1.170 211 W CA -0.909 56.229 57.345 -0.344 0.000 1.712 211 W CB 0.116 29.562 29.460 -0.024 0.000 1.068 211 W HN 0.022 nan 8.180 nan 0.000 0.592 212 N N 1.033 119.696 118.700 -0.062 0.000 2.365 212 N HA 0.172 4.912 4.740 0.000 0.000 0.265 212 N C 1.178 176.804 175.510 0.193 0.000 1.288 212 N CA 2.179 55.244 53.050 0.024 0.000 0.869 212 N CB 0.475 38.934 38.487 -0.047 0.000 1.071 212 N HN 0.293 nan 8.380 nan 0.000 0.480 213 G N 2.099 111.067 108.800 0.281 0.000 2.225 213 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 213 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 213 G C 0.027 175.242 174.900 0.525 0.000 0.988 213 G CA 0.292 45.626 45.100 0.391 0.000 0.625 213 G HN 0.787 nan 8.290 nan 0.000 0.527 214 H N 0.329 119.590 119.070 0.318 0.000 2.547 214 H HA 0.554 5.110 4.556 0.000 0.000 0.362 214 H C 0.471 176.034 175.328 0.392 0.000 1.181 214 H CA -0.307 55.954 56.048 0.355 0.000 1.376 214 H CB 0.692 30.756 29.762 0.503 0.000 1.488 214 H HN 0.178 nan 8.280 nan 0.000 0.583 215 R N 1.558 122.296 120.500 0.397 0.000 2.445 215 R HA 0.455 4.795 4.340 0.000 0.000 0.308 215 R C -0.773 175.704 176.300 0.296 0.000 0.961 215 R CA -0.531 55.774 56.100 0.342 0.000 0.862 215 R CB 1.412 31.723 30.300 0.017 0.000 1.144 215 R HN 0.452 nan 8.270 nan 0.000 0.447 216 I N 1.967 122.680 120.570 0.238 0.000 2.447 216 I HA 0.327 4.497 4.170 0.000 0.000 0.287 216 I C -0.103 175.915 176.117 -0.166 0.000 1.023 216 I CA -0.896 60.413 61.300 0.014 0.000 1.083 216 I CB 2.140 40.007 38.000 -0.222 0.000 1.245 216 I HN 0.650 nan 8.210 nan 0.000 0.434 217 A N 7.615 130.122 122.820 -0.522 0.000 2.457 217 A HA 0.326 4.646 4.320 0.000 0.000 0.298 217 A C 0.176 177.441 177.584 -0.531 0.000 1.288 217 A CA -0.140 51.321 52.037 -0.960 0.000 0.956 217 A CB -0.188 17.945 19.000 -1.445 0.000 1.135 217 A HN 0.784 nan 8.150 nan 0.000 0.535 218 L N 3.701 124.725 121.223 -0.332 0.000 2.376 218 L HA 0.157 4.497 4.340 0.000 0.000 0.250 218 L C 0.656 177.407 176.870 -0.199 0.000 1.335 218 L CA 0.177 54.868 54.840 -0.248 0.000 1.214 218 L CB -0.362 41.662 42.059 -0.059 0.000 1.395 218 L HN 0.759 nan 8.230 nan 0.000 0.424 219 T N -0.772 113.547 114.554 -0.392 0.000 2.916 219 T HA 0.402 4.752 4.350 0.000 0.000 0.298 219 T C 0.094 174.497 174.700 -0.494 0.000 1.031 219 T CA -0.361 61.585 62.100 -0.256 0.000 0.993 219 T CB 0.934 69.697 68.868 -0.176 0.000 1.045 219 T HN 0.211 nan 8.240 nan 0.000 0.454 220 F N 2.314 122.093 119.950 -0.285 0.000 2.682 220 F HA 0.376 4.903 4.527 0.000 0.000 0.308 220 F C 0.951 176.252 175.800 -0.831 0.000 1.093 220 F CA -0.551 57.064 58.000 -0.642 0.000 1.244 220 F CB 0.653 39.230 39.000 -0.705 0.000 1.052 220 F HN 0.731 nan 8.300 nan 0.000 0.573 221 E N -0.876 119.170 120.200 -0.258 0.000 2.431 221 E HA 0.352 4.702 4.350 0.000 0.000 0.287 221 E C -1.099 175.504 176.600 0.004 0.000 1.032 221 E CA -1.053 55.246 56.400 -0.169 0.000 0.839 221 E CB 1.218 30.872 29.700 -0.077 0.000 1.218 221 E HN -0.051 nan 8.360 nan 0.000 0.424 222 T N 1.234 115.798 114.554 0.016 0.000 2.791 222 T HA 0.674 5.024 4.350 0.000 0.000 0.288 222 T C -0.346 174.431 174.700 0.128 0.000 0.999 222 T CA -0.679 61.462 62.100 0.069 0.000 0.952 222 T CB 0.330 69.191 68.868 -0.012 0.000 0.938 222 T HN 0.444 nan 8.240 nan 0.000 0.444 223 L N 2.803 124.185 121.223 0.265 0.000 2.370 223 L HA 0.685 5.025 4.340 0.000 0.000 0.266 223 L C 0.582 177.590 176.870 0.230 0.000 1.002 223 L CA -1.185 53.762 54.840 0.179 0.000 0.818 223 L CB 2.482 44.568 42.059 0.046 0.000 1.325 223 L HN 0.889 nan 8.230 nan 0.000 0.418 224 S N 0.699 116.468 115.700 0.116 0.000 2.610 224 S HA 0.396 4.866 4.470 0.000 0.000 0.273 224 S C -2.084 172.547 174.600 0.052 0.000 1.274 224 S CA -1.160 57.087 58.200 0.078 0.000 1.023 224 S CB 1.537 64.758 63.200 0.035 0.000 0.962 224 S HN 0.385 nan 8.310 nan 0.000 0.523 225 P HA -0.137 nan 4.420 nan 0.000 0.217 225 P C 1.524 178.705 177.300 -0.200 0.000 1.151 225 P CA 0.864 63.822 63.100 -0.236 0.000 0.849 225 P CB -0.082 30.882 31.700 -1.227 0.000 0.787 226 V N -0.547 119.276 119.914 -0.151 0.000 2.343 226 V HA -0.292 3.828 4.120 0.000 0.000 0.247 226 V C 2.426 178.523 176.094 0.005 0.000 1.051 226 V CA 1.923 64.214 62.300 -0.016 0.000 1.036 226 V CB -1.236 30.599 31.823 0.019 0.000 0.654 226 V HN 0.203 nan 8.190 nan 0.000 0.451 227 Q N -0.678 119.122 119.800 0.001 0.000 2.119 227 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 227 Q C 2.306 178.292 176.000 -0.024 0.000 0.972 227 Q CA 1.630 57.434 55.803 0.001 0.000 0.847 227 Q CB -0.318 28.427 28.738 0.012 0.000 0.903 227 Q HN 0.548 nan 8.270 nan 0.000 0.433 228 V N 0.285 120.170 119.914 -0.048 0.000 2.287 228 V HA -0.330 3.790 4.120 0.000 0.000 0.248 228 V C 2.265 178.312 176.094 -0.078 0.000 1.053 228 V CA 1.642 63.863 62.300 -0.133 0.000 1.027 228 V CB -0.573 31.131 31.823 -0.198 0.000 0.646 228 V HN 0.525 nan 8.190 nan 0.000 0.447 229 C N 0.184 119.442 119.300 -0.070 0.000 2.435 229 C HA 0.040 4.500 4.460 0.000 0.000 0.279 229 C C 3.064 178.057 174.990 0.005 0.000 1.321 229 C CA 0.429 59.397 59.018 -0.083 0.000 1.752 229 C CB -1.361 26.389 27.740 0.017 0.000 1.959 229 C HN 0.628 nan 8.230 nan 0.000 0.500 230 A N 0.748 123.578 122.820 0.015 0.000 1.933 230 A HA 0.081 4.401 4.320 0.000 0.000 0.218 230 A C 2.360 179.954 177.584 0.017 0.000 1.175 230 A CA 1.926 53.974 52.037 0.019 0.000 0.628 230 A CB -0.781 18.227 19.000 0.014 0.000 0.814 230 A HN 0.555 nan 8.150 nan 0.000 0.444 231 A N -1.544 121.283 122.820 0.012 0.000 1.969 231 A HA 0.063 4.383 4.320 0.000 0.000 0.218 231 A C 1.875 179.422 177.584 -0.061 0.000 1.169 231 A CA 1.290 53.309 52.037 -0.030 0.000 0.635 231 A CB -0.639 18.322 19.000 -0.066 0.000 0.810 231 A HN 0.441 nan 8.150 nan 0.000 0.445 232 F N 1.077 120.889 119.950 -0.231 0.000 2.206 232 F HA -0.134 4.393 4.527 0.000 0.000 0.298 232 F C 2.945 178.636 175.800 -0.181 0.000 1.090 232 F CA 1.520 59.345 58.000 -0.292 0.000 1.323 232 F CB -0.309 38.406 39.000 -0.474 0.000 1.028 232 F HN 0.356 nan 8.300 nan 0.000 0.492 233 S N 0.433 116.174 115.700 0.067 0.000 2.368 233 S HA -0.201 4.269 4.470 0.000 0.000 0.225 233 S C 2.039 176.652 174.600 0.021 0.000 1.030 233 S CA 0.971 59.201 58.200 0.050 0.000 0.999 233 S CB -0.632 62.596 63.200 0.046 0.000 0.844 233 S HN 0.367 nan 8.310 nan 0.000 0.459 234 R N 1.729 122.225 120.500 -0.006 0.000 2.096 234 R HA 0.123 4.463 4.340 0.000 0.000 0.235 234 R C 2.693 178.971 176.300 -0.037 0.000 1.127 234 R CA 1.273 57.361 56.100 -0.021 0.000 0.968 234 R CB -0.751 29.528 30.300 -0.035 0.000 0.861 234 R HN 0.570 nan 8.270 nan 0.000 0.440 235 A N 1.331 124.106 122.820 -0.076 0.000 1.832 235 A HA -0.037 4.283 4.320 0.000 0.000 0.214 235 A C 2.060 179.628 177.584 -0.026 0.000 1.204 235 A CA 0.923 52.899 52.037 -0.101 0.000 0.606 235 A CB -0.511 18.345 19.000 -0.241 0.000 0.849 235 A HN 0.164 nan 8.150 nan 0.000 0.445 236 L N -0.607 120.622 121.223 0.010 0.000 2.552 236 L HA -0.020 4.320 4.340 0.000 0.000 0.227 236 L C 0.012 176.966 176.870 0.140 0.000 1.146 236 L CA 0.196 55.115 54.840 0.131 0.000 0.858 236 L CB -0.624 41.538 42.059 0.172 0.000 0.969 236 L HN 0.431 nan 8.230 nan 0.000 0.451 237 N N 1.444 120.194 118.700 0.083 0.000 2.735 237 N HA -0.183 4.557 4.740 0.000 0.000 0.248 237 N C -0.206 175.364 175.510 0.100 0.000 1.083 237 N CA 0.949 54.044 53.050 0.076 0.000 0.703 237 N CB -0.714 37.815 38.487 0.070 0.000 1.005 237 N HN 0.501 nan 8.380 nan 0.000 0.550 238 R N -0.096 120.475 120.500 0.118 0.000 2.808 238 R HA 0.418 4.758 4.340 0.000 0.000 0.272 238 R C 0.107 176.475 176.300 0.112 0.000 0.995 238 R CA -0.867 55.312 56.100 0.132 0.000 0.917 238 R CB 2.164 32.597 30.300 0.221 0.000 1.217 238 R HN 0.057 nan 8.270 nan 0.000 0.471 239 R N 1.696 122.248 120.500 0.087 0.000 2.267 239 R HA 0.280 4.620 4.340 0.000 0.000 0.319 239 R C -0.985 175.368 176.300 0.088 0.000 1.067 239 R CA -0.196 55.945 56.100 0.068 0.000 0.936 239 R CB 0.614 30.938 30.300 0.041 0.000 1.006 239 R HN 0.301 nan 8.270 nan 0.000 0.452 240 V N 3.919 123.879 119.914 0.076 0.000 2.459 240 V HA 0.431 4.551 4.120 0.000 0.000 0.295 240 V C -0.150 175.978 176.094 0.057 0.000 1.029 240 V CA -0.701 61.640 62.300 0.068 0.000 0.874 240 V CB 1.950 33.767 31.823 -0.011 0.000 0.985 240 V HN 0.826 nan 8.190 nan 0.000 0.438 241 T N 3.380 117.975 114.554 0.068 0.000 2.893 241 T HA 0.530 4.880 4.350 0.000 0.000 0.291 241 T C -1.317 173.450 174.700 0.111 0.000 1.028 241 T CA -0.405 61.738 62.100 0.071 0.000 0.995 241 T CB 1.685 70.567 68.868 0.024 0.000 1.051 241 T HN 0.548 nan 8.240 nan 0.000 0.470 242 Y N 2.035 122.324 120.300 -0.020 0.000 2.342 242 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 242 Y C -0.994 174.808 175.900 -0.164 0.000 1.067 242 Y CA -0.946 57.124 58.100 -0.051 0.000 1.128 242 Y CB 0.926 39.393 38.460 0.010 0.000 1.200 242 Y HN 0.381 nan 8.280 nan 0.000 0.464 243 V N 6.664 125.995 119.914 -0.972 0.000 2.376 243 V HA 0.232 4.352 4.120 0.000 0.000 0.287 243 V C -0.553 174.903 176.094 -1.064 0.000 1.015 243 V CA -0.996 60.791 62.300 -0.854 0.000 0.834 243 V CB 1.313 32.578 31.823 -0.930 0.000 1.001 243 V HN 0.669 nan 8.190 nan 0.000 0.428 244 Q N 4.222 123.601 119.800 -0.701 0.000 2.295 244 Q HA 0.425 4.765 4.340 0.000 0.000 0.259 244 Q C -0.753 175.057 176.000 -0.318 0.000 0.976 244 Q CA -0.056 55.460 55.803 -0.478 0.000 0.923 244 Q CB 1.588 30.231 28.738 -0.160 0.000 1.185 244 Q HN 0.781 nan 8.270 nan 0.000 0.410 245 V N 2.880 122.617 119.914 -0.295 0.000 2.604 245 V HA 0.453 4.573 4.120 0.000 0.000 0.305 245 V C -2.310 173.678 176.094 -0.178 0.000 1.043 245 V CA -2.070 60.112 62.300 -0.195 0.000 0.888 245 V CB 1.636 33.367 31.823 -0.153 0.000 0.995 245 V HN 0.512 nan 8.190 nan 0.000 0.429 246 P HA -0.001 nan 4.420 nan 0.000 0.220 246 P C 0.051 177.262 177.300 -0.149 0.000 1.148 246 P CA 1.414 64.431 63.100 -0.138 0.000 0.803 246 P CB 0.188 31.822 31.700 -0.110 0.000 0.782 247 K N -1.108 119.207 120.400 -0.140 0.000 2.375 247 K HA 0.394 4.714 4.320 0.000 0.000 0.249 247 K C -0.974 175.536 176.600 -0.149 0.000 0.942 247 K CA -1.080 55.123 56.287 -0.141 0.000 0.806 247 K CB 2.632 35.065 32.500 -0.111 0.000 1.227 247 K HN -0.427 nan 8.250 nan 0.000 0.430 248 V N 3.278 123.095 119.914 -0.162 0.000 2.390 248 V HA -0.025 4.095 4.120 0.000 0.000 0.260 248 V C 0.132 176.153 176.094 -0.121 0.000 1.043 248 V CA 0.040 62.245 62.300 -0.159 0.000 1.047 248 V CB -0.660 31.052 31.823 -0.185 0.000 1.066 248 V HN 0.663 nan 8.190 nan 0.000 0.481 249 E N 5.410 125.553 120.200 -0.096 0.000 2.606 249 E HA 0.036 4.386 4.350 0.000 0.000 0.248 249 E C -0.172 176.391 176.600 -0.060 0.000 1.005 249 E CA 0.281 56.636 56.400 -0.076 0.000 0.946 249 E CB 0.481 30.133 29.700 -0.080 0.000 0.928 249 E HN 0.607 nan 8.360 nan 0.000 0.494 250 I N 4.117 124.650 120.570 -0.061 0.000 2.517 250 I HA 0.035 4.205 4.170 0.000 0.000 0.289 250 I C 0.838 176.945 176.117 -0.016 0.000 1.149 250 I CA -0.273 60.995 61.300 -0.053 0.000 1.189 250 I CB 0.041 37.988 38.000 -0.089 0.000 1.641 250 I HN 0.359 nan 8.210 nan 0.000 0.560 251 K N 1.599 122.005 120.400 0.009 0.000 2.589 251 K HA -0.089 4.231 4.320 0.000 0.000 0.195 251 K C 0.439 177.070 176.600 0.051 0.000 1.042 251 K CA 0.658 56.961 56.287 0.027 0.000 0.940 251 K CB -0.224 32.301 32.500 0.042 0.000 0.776 251 K HN 0.537 nan 8.250 nan 0.000 0.487 252 V N -3.330 116.615 119.914 0.053 0.000 3.181 252 V HA 0.339 4.459 4.120 0.000 0.000 0.308 252 V C -1.111 175.002 176.094 0.032 0.000 1.214 252 V CA -1.634 60.705 62.300 0.065 0.000 1.053 252 V CB 1.765 33.663 31.823 0.124 0.000 1.069 252 V HN -0.157 nan 8.190 nan 0.000 0.441 253 N N 2.477 121.198 118.700 0.035 0.000 2.442 253 N HA 0.634 5.374 4.740 0.000 0.000 0.265 253 N C -0.286 175.237 175.510 0.021 0.000 1.138 253 N CA -0.014 53.049 53.050 0.021 0.000 0.956 253 N CB 0.486 38.989 38.487 0.026 0.000 1.067 253 N HN 0.919 nan 8.380 nan 0.000 0.474 254 I N -1.106 119.471 120.570 0.012 0.000 3.108 254 I HA 0.766 4.936 4.170 0.000 0.000 0.312 254 I C -2.457 173.689 176.117 0.048 0.000 1.095 254 I CA -2.568 58.756 61.300 0.040 0.000 1.000 254 I CB 1.847 39.858 38.000 0.017 0.000 1.229 254 I HN 0.166 nan 8.210 nan 0.000 0.454 255 P HA 0.135 nan 4.420 nan 0.000 0.275 255 P C 0.656 178.000 177.300 0.073 0.000 1.228 255 P CA -0.445 62.699 63.100 0.073 0.000 0.786 255 P CB 1.512 33.261 31.700 0.080 0.000 0.927 256 V N 3.097 123.036 119.914 0.042 0.000 2.469 256 V HA -0.174 3.946 4.120 0.000 0.000 0.251 256 V C 2.022 178.145 176.094 0.048 0.000 1.064 256 V CA 2.801 65.118 62.300 0.027 0.000 1.066 256 V CB -1.318 30.513 31.823 0.014 0.000 0.667 256 V HN 0.808 nan 8.190 nan 0.000 0.461 257 G N -1.512 107.328 108.800 0.066 0.000 2.476 257 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 257 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 257 G C 1.629 176.612 174.900 0.139 0.000 1.164 257 G CA 1.454 46.600 45.100 0.078 0.000 0.768 257 G HN 0.657 nan 8.290 nan 0.000 0.560 258 Y N 0.754 121.051 120.300 -0.006 0.000 2.263 258 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 258 Y C 3.088 178.976 175.900 -0.020 0.000 1.130 258 Y CA 1.080 59.177 58.100 -0.005 0.000 1.179 258 Y CB 0.026 38.489 38.460 0.005 0.000 0.998 258 Y HN 0.147 nan 8.280 nan 0.000 0.532 259 R N 0.849 121.356 120.500 0.013 0.000 2.081 259 R HA -0.191 4.149 4.340 0.000 0.000 0.235 259 R C 1.862 178.122 176.300 -0.066 0.000 1.131 259 R CA 2.060 58.098 56.100 -0.105 0.000 0.960 259 R CB -0.173 30.085 30.300 -0.070 0.000 0.856 259 R HN 0.484 nan 8.270 nan 0.000 0.436 260 E N -0.100 120.093 120.200 -0.012 0.000 2.110 260 E HA -0.267 4.083 4.350 0.000 0.000 0.193 260 E C 2.013 178.593 176.600 -0.033 0.000 0.988 260 E CA 1.322 57.710 56.400 -0.020 0.000 0.804 260 E CB -0.041 29.659 29.700 0.000 0.000 0.745 260 E HN 0.305 nan 8.360 nan 0.000 0.458 261 Q N 1.234 121.041 119.800 0.011 0.000 2.050 261 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 261 Q C 2.053 178.007 176.000 -0.076 0.000 0.980 261 Q CA 1.367 57.158 55.803 -0.020 0.000 0.840 261 Q CB -0.245 28.565 28.738 0.121 0.000 0.898 261 Q HN 0.271 nan 8.270 nan 0.000 0.424 262 L N 0.179 121.363 121.223 -0.065 0.000 2.083 262 L HA -0.198 4.142 4.340 0.000 0.000 0.209 262 L C 2.389 179.166 176.870 -0.155 0.000 1.083 262 L CA 1.663 56.413 54.840 -0.150 0.000 0.752 262 L CB -0.395 41.492 42.059 -0.287 0.000 0.899 262 L HN 0.360 nan 8.230 nan 0.000 0.433 263 E N -0.170 119.952 120.200 -0.131 0.000 2.110 263 E HA -0.222 4.128 4.350 0.000 0.000 0.193 263 E C 2.290 178.816 176.600 -0.123 0.000 0.988 263 E CA 1.100 57.429 56.400 -0.118 0.000 0.804 263 E CB -0.150 29.497 29.700 -0.088 0.000 0.745 263 E HN 0.514 nan 8.360 nan 0.000 0.458 264 A N 1.113 123.855 122.820 -0.130 0.000 1.902 264 A HA -0.177 4.143 4.320 0.000 0.000 0.217 264 A C 2.162 179.628 177.584 -0.197 0.000 1.181 264 A CA 1.111 53.057 52.037 -0.151 0.000 0.623 264 A CB -0.583 18.313 19.000 -0.174 0.000 0.818 264 A HN 0.145 nan 8.150 nan 0.000 0.443 265 I N -0.205 120.243 120.570 -0.203 0.000 2.286 265 I HA -0.285 3.885 4.170 0.000 0.000 0.248 265 I C 2.419 178.458 176.117 -0.131 0.000 1.115 265 I CA 1.662 62.889 61.300 -0.122 0.000 1.392 265 I CB -0.461 37.461 38.000 -0.131 0.000 1.065 265 I HN 0.435 nan 8.210 nan 0.000 0.418 266 E N 0.298 120.387 120.200 -0.185 0.000 2.085 266 E HA -0.189 4.161 4.350 0.000 0.000 0.194 266 E C 2.256 178.743 176.600 -0.187 0.000 0.994 266 E CA 1.629 57.907 56.400 -0.202 0.000 0.801 266 E CB -0.161 29.433 29.700 -0.176 0.000 0.743 266 E HN 0.336 nan 8.360 nan 0.000 0.453 267 V N 0.718 120.533 119.914 -0.165 0.000 2.283 267 V HA -0.202 3.918 4.120 0.000 0.000 0.243 267 V C 2.328 178.315 176.094 -0.179 0.000 1.039 267 V CA 1.287 63.494 62.300 -0.155 0.000 1.016 267 V CB -0.509 31.274 31.823 -0.067 0.000 0.650 267 V HN 0.118 nan 8.190 nan 0.000 0.449 268 V N -0.604 119.160 119.914 -0.250 0.000 2.407 268 V HA -0.192 3.928 4.120 0.000 0.000 0.248 268 V C 2.063 177.716 176.094 -0.735 0.000 1.055 268 V CA 2.262 64.244 62.300 -0.531 0.000 1.049 268 V CB -0.625 30.662 31.823 -0.893 0.000 0.662 268 V HN 0.513 nan 8.190 nan 0.000 0.455 269 F N -0.186 119.586 119.950 -0.296 0.000 2.653 269 F HA 0.341 4.868 4.527 0.000 0.000 0.288 269 F C 2.223 177.880 175.800 -0.239 0.000 1.121 269 F CA 0.718 58.580 58.000 -0.230 0.000 1.384 269 F CB -0.523 38.372 39.000 -0.174 0.000 1.115 269 F HN 0.126 nan 8.300 nan 0.000 0.599 270 G N -0.634 108.089 108.800 -0.130 0.000 2.603 270 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 270 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 270 G C 1.354 176.154 174.900 -0.167 0.000 1.140 270 G CA 0.583 45.587 45.100 -0.161 0.000 0.800 270 G HN 0.382 nan 8.290 nan 0.000 0.533 271 E N -1.006 119.053 120.200 -0.234 0.000 2.280 271 E HA 0.040 4.390 4.350 0.000 0.000 0.197 271 E C 1.824 178.217 176.600 -0.346 0.000 0.913 271 E CA -0.310 55.895 56.400 -0.325 0.000 0.995 271 E CB 0.156 29.572 29.700 -0.475 0.000 0.991 271 E HN 0.335 nan 8.360 nan 0.000 0.484 272 H N 1.039 120.004 119.070 -0.175 0.000 2.548 272 H HA 0.118 4.674 4.556 0.000 0.000 0.268 272 H C 0.170 175.355 175.328 -0.237 0.000 0.975 272 H CA 0.988 56.923 56.048 -0.188 0.000 1.195 272 H CB 0.551 30.106 29.762 -0.345 0.000 1.397 272 H HN 0.094 nan 8.280 nan 0.000 0.572 273 K N -0.832 119.473 120.400 -0.157 0.000 3.160 273 K HA -0.132 4.188 4.320 0.000 0.000 0.280 273 K C 0.252 176.734 176.600 -0.197 0.000 1.154 273 K CA 0.679 56.910 56.287 -0.092 0.000 0.822 273 K CB -2.402 30.096 32.500 -0.003 0.000 1.239 273 K HN 0.396 nan 8.250 nan 0.000 0.489 274 A N 1.132 123.611 122.820 -0.568 0.000 2.425 274 A HA 0.443 4.763 4.320 0.000 0.000 0.249 274 A C -1.881 175.496 177.584 -0.345 0.000 1.084 274 A CA -0.869 50.648 52.037 -0.866 0.000 0.781 274 A CB 0.066 17.880 19.000 -1.977 0.000 1.019 274 A HN -0.012 nan 8.150 nan 0.000 0.490 275 P HA 0.018 nan 4.420 nan 0.000 0.267 275 P C 0.189 177.682 177.300 0.322 0.000 1.200 275 P CA 0.169 63.358 63.100 0.148 0.000 0.772 275 P CB 0.262 32.054 31.700 0.152 0.000 0.855 276 Y N 2.455 122.922 120.300 0.278 0.000 2.133 276 Y HA -0.004 4.546 4.550 0.000 0.000 0.287 276 Y C 0.632 176.587 175.900 0.091 0.000 1.134 276 Y CA 1.578 59.838 58.100 0.266 0.000 1.133 276 Y CB -0.077 38.200 38.460 -0.306 0.000 0.987 276 Y HN 0.164 nan 8.280 nan 0.000 0.502 277 F N 2.520 122.677 119.950 0.346 0.000 2.300 277 F HA 0.341 4.868 4.527 0.000 0.000 0.364 277 F C -1.639 174.221 175.800 0.099 0.000 1.090 277 F CA -3.688 54.438 58.000 0.210 0.000 1.200 277 F CB 0.566 39.640 39.000 0.122 0.000 1.493 277 F HN 0.018 nan 8.300 nan 0.000 0.518 278 P HA -0.056 nan 4.420 nan 0.000 0.233 278 P C 0.190 177.231 177.300 -0.433 0.000 1.167 278 P CA 0.523 63.567 63.100 -0.093 0.000 0.770 278 P CB 0.406 32.075 31.700 -0.052 0.000 0.837 279 L N 1.253 122.175 121.223 -0.502 0.000 2.540 279 L HA 0.072 4.412 4.340 0.000 0.000 0.276 279 L C -1.026 175.687 176.870 -0.261 0.000 1.212 279 L CA -0.827 53.674 54.840 -0.565 0.000 0.893 279 L CB -1.108 40.614 42.059 -0.562 0.000 1.138 279 L HN -0.156 nan 8.230 nan 0.000 0.491 280 P HA -0.237 nan 4.420 nan 0.000 0.217 280 P C 1.133 178.387 177.300 -0.076 0.000 1.151 280 P CA 1.570 64.635 63.100 -0.058 0.000 0.849 280 P CB 0.088 31.779 31.700 -0.015 0.000 0.787 281 E N -1.400 118.678 120.200 -0.203 0.000 2.208 281 E HA -0.117 4.233 4.350 0.000 0.000 0.193 281 E C 1.308 177.916 176.600 0.013 0.000 0.988 281 E CA 0.865 57.144 56.400 -0.201 0.000 0.828 281 E CB -0.930 28.506 29.700 -0.440 0.000 0.763 281 E HN 0.342 nan 8.360 nan 0.000 0.478 282 F N 2.185 122.059 119.950 -0.127 0.000 2.664 282 F HA 0.160 4.687 4.527 0.000 0.000 0.303 282 F C 1.286 177.078 175.800 -0.014 0.000 1.092 282 F CA -0.816 57.126 58.000 -0.098 0.000 1.305 282 F CB 0.540 39.447 39.000 -0.156 0.000 1.054 282 F HN -0.031 nan 8.300 nan 0.000 0.565 317 V N -0.785 119.096 119.914 -0.055 0.000 3.573 317 V HA 0.126 4.246 4.120 0.000 0.000 0.270 317 V C 1.008 176.975 176.094 -0.213 0.000 1.221 317 V CA 1.782 64.007 62.300 -0.124 0.000 1.163 317 V CB -0.194 31.534 31.823 -0.159 0.000 0.847 317 V HN 0.846 nan 8.190 nan 0.000 0.468 318 T N -4.284 110.154 114.554 -0.193 0.000 3.081 318 T HA 0.033 4.383 4.350 0.000 0.000 0.250 318 T C 1.259 175.815 174.700 -0.239 0.000 1.100 318 T CA 0.533 62.461 62.100 -0.286 0.000 1.038 318 T CB -0.232 68.457 68.868 -0.299 0.000 0.962 318 T HN 0.454 nan 8.240 nan 0.000 0.516 319 D N 2.258 122.581 120.400 -0.128 0.000 2.182 319 D HA -0.156 4.484 4.640 0.000 0.000 0.193 319 D C 2.114 178.385 176.300 -0.048 0.000 0.999 319 D CA 1.398 55.364 54.000 -0.055 0.000 0.850 319 D CB -0.157 40.641 40.800 -0.004 0.000 0.994 319 D HN 0.318 nan 8.370 nan 0.000 0.450 320 E N 0.849 121.029 120.200 -0.034 0.000 2.065 320 E HA -0.219 4.131 4.350 0.000 0.000 0.201 320 E C 2.088 178.633 176.600 -0.091 0.000 1.016 320 E CA 1.181 57.588 56.400 0.013 0.000 0.818 320 E CB -0.538 29.188 29.700 0.043 0.000 0.749 320 E HN 0.276 nan 8.360 nan 0.000 0.453 321 A N 1.632 124.269 122.820 -0.305 0.000 1.849 321 A HA -0.246 4.074 4.320 0.000 0.000 0.217 321 A C 2.190 179.654 177.584 -0.200 0.000 1.202 321 A CA 2.098 53.802 52.037 -0.555 0.000 0.629 321 A CB -0.731 17.496 19.000 -1.290 0.000 0.834 321 A HN 0.201 nan 8.150 nan 0.000 0.447 322 R N -0.221 120.181 120.500 -0.164 0.000 2.170 322 R HA -0.170 4.170 4.340 0.000 0.000 0.242 322 R C 2.069 178.511 176.300 0.237 0.000 1.145 322 R CA 1.723 57.928 56.100 0.174 0.000 0.984 322 R CB -0.307 30.036 30.300 0.072 0.000 0.869 322 R HN 0.582 nan 8.270 nan 0.000 0.455 323 K N 0.279 120.773 120.400 0.156 0.000 2.167 323 K HA -0.015 4.305 4.320 0.000 0.000 0.203 323 K C 1.991 178.733 176.600 0.236 0.000 1.052 323 K CA 0.779 57.175 56.287 0.182 0.000 0.956 323 K CB 0.048 32.647 32.500 0.165 0.000 0.735 323 K HN 0.130 nan 8.250 nan 0.000 0.451 324 L N -0.618 120.752 121.223 0.245 0.000 2.156 324 L HA -0.020 4.320 4.340 0.000 0.000 0.208 324 L C 0.840 177.979 176.870 0.448 0.000 1.095 324 L CA 0.416 55.422 54.840 0.277 0.000 0.770 324 L CB 0.165 42.304 42.059 0.133 0.000 0.914 324 L HN 0.355 nan 8.230 nan 0.000 0.439 325 W N -0.270 121.216 121.300 0.310 0.000 2.916 325 W HA 0.141 4.801 4.660 0.000 0.000 0.317 325 W C 0.200 176.982 176.519 0.440 0.000 1.047 325 W CA -0.482 57.051 57.345 0.313 0.000 1.234 325 W CB 1.152 30.770 29.460 0.262 0.000 1.143 325 W HN -0.064 nan 8.180 nan 0.000 0.372 326 S N 1.693 117.353 115.700 -0.067 0.000 2.603 326 S HA 0.084 4.554 4.470 0.000 0.000 0.220 326 S C 1.316 175.488 174.600 -0.713 0.000 0.967 326 S CA 0.832 58.964 58.200 -0.114 0.000 0.920 326 S CB 0.434 63.606 63.200 -0.046 0.000 0.773 326 S HN 0.591 nan 8.310 nan 0.000 0.529 327 G N 2.148 109.933 108.800 -1.691 0.000 3.314 327 G HA2 0.190 4.150 3.960 0.000 0.000 0.238 327 G HA3 0.190 4.150 3.960 0.000 0.000 0.238 327 G C 0.487 174.814 174.900 -0.955 0.000 1.184 327 G CA -0.935 43.210 45.100 -1.591 0.000 0.806 327 G HN 0.665 nan 8.290 nan 0.000 0.536 328 W N 0.085 120.838 121.300 -0.912 0.000 2.187 328 W HA 0.377 5.037 4.660 0.000 0.000 0.348 328 W C -0.123 176.155 176.519 -0.402 0.000 1.282 328 W CA -1.040 55.978 57.345 -0.545 0.000 1.271 328 W CB 0.334 29.358 29.460 -0.727 0.000 1.170 328 W HN -0.041 nan 8.180 nan 0.000 0.583 329 R N 2.775 123.149 120.500 -0.211 0.000 2.343 329 R HA 0.123 4.463 4.340 0.000 0.000 0.320 329 R C -0.038 176.287 176.300 0.040 0.000 0.956 329 R CA -0.520 55.373 56.100 -0.345 0.000 0.836 329 R CB 0.736 30.576 30.300 -0.767 0.000 1.151 329 R HN 0.522 nan 8.270 nan 0.000 0.450 330 D N 3.538 123.975 120.400 0.062 0.000 2.451 330 D HA -0.022 4.618 4.640 0.000 0.000 0.259 330 D C 0.948 177.269 176.300 0.034 0.000 1.201 330 D CA -0.573 53.531 54.000 0.174 0.000 1.028 330 D CB 0.532 41.450 40.800 0.197 0.000 1.095 330 D HN 0.383 nan 8.370 nan 0.000 0.539 331 M N -0.364 119.225 119.600 -0.018 0.000 2.117 331 M HA -0.115 4.365 4.480 0.000 0.000 0.262 331 M C 1.834 178.037 176.300 -0.162 0.000 1.065 331 M CA 1.733 56.965 55.300 -0.113 0.000 1.114 331 M CB -0.657 31.817 32.600 -0.210 0.000 1.361 331 M HN 0.665 nan 8.290 nan 0.000 0.408 332 E N -0.339 119.777 120.200 -0.140 0.000 2.021 332 E HA -0.299 4.051 4.350 0.000 0.000 0.200 332 E C 2.025 178.511 176.600 -0.189 0.000 1.015 332 E CA 1.934 58.226 56.400 -0.181 0.000 0.824 332 E CB -0.364 29.266 29.700 -0.117 0.000 0.762 332 E HN 0.667 nan 8.360 nan 0.000 0.454 333 E N -0.651 119.469 120.200 -0.133 0.000 2.070 333 E HA -0.272 4.078 4.350 0.000 0.000 0.197 333 E C 2.057 178.580 176.600 -0.127 0.000 1.004 333 E CA 1.644 57.967 56.400 -0.128 0.000 0.805 333 E CB -0.342 29.279 29.700 -0.132 0.000 0.744 333 E HN 0.423 nan 8.360 nan 0.000 0.451 334 Y N 0.671 120.854 120.300 -0.195 0.000 2.097 334 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 334 Y C 2.103 177.874 175.900 -0.216 0.000 1.152 334 Y CA 2.107 60.111 58.100 -0.160 0.000 1.136 334 Y CB -0.732 37.649 38.460 -0.132 0.000 0.975 334 Y HN 0.094 nan 8.280 nan 0.000 0.498 335 A N 0.901 123.395 122.820 -0.542 0.000 1.892 335 A HA -0.262 4.058 4.320 0.000 0.000 0.218 335 A C 2.432 179.731 177.584 -0.474 0.000 1.188 335 A CA 2.203 53.702 52.037 -0.898 0.000 0.631 335 A CB -0.960 17.147 19.000 -1.489 0.000 0.822 335 A HN 0.624 nan 8.150 nan 0.000 0.447 336 R N -0.869 119.430 120.500 -0.335 0.000 2.055 336 R HA -0.102 4.238 4.340 0.000 0.000 0.228 336 R C 1.894 178.103 176.300 -0.153 0.000 1.143 336 R CA 1.541 57.531 56.100 -0.184 0.000 0.945 336 R CB -0.183 30.031 30.300 -0.144 0.000 0.841 336 R HN 0.436 nan 8.270 nan 0.000 0.429 337 E N -0.226 119.872 120.200 -0.169 0.000 2.230 337 E HA -0.047 4.303 4.350 0.000 0.000 0.192 337 E C 1.883 178.392 176.600 -0.153 0.000 0.987 337 E CA 0.853 57.175 56.400 -0.131 0.000 0.841 337 E CB 0.429 30.074 29.700 -0.091 0.000 0.783 337 E HN 0.261 nan 8.360 nan 0.000 0.481 338 V N -0.009 119.746 119.914 -0.264 0.000 2.911 338 V HA -0.013 4.107 4.120 0.000 0.000 0.237 338 V C 1.889 177.811 176.094 -0.286 0.000 1.156 338 V CA 0.216 62.355 62.300 -0.268 0.000 1.180 338 V CB -0.559 31.108 31.823 -0.261 0.000 0.932 338 V HN 0.023 nan 8.190 nan 0.000 0.483 339 F N 2.929 122.472 119.950 -0.679 0.000 2.032 339 F HA -0.188 4.339 4.527 0.000 0.000 0.297 339 F C -0.204 175.540 175.800 -0.093 0.000 1.125 339 F CA 2.771 60.548 58.000 -0.372 0.000 1.202 339 F CB -1.734 37.049 39.000 -0.362 0.000 0.958 339 F HN 0.194 nan 8.300 nan 0.000 0.491 340 P HA -0.215 nan 4.420 nan 0.000 0.217 340 P C 1.971 179.077 177.300 -0.323 0.000 1.151 340 P CA 2.266 65.206 63.100 -0.267 0.000 0.849 340 P CB -0.178 31.415 31.700 -0.179 0.000 0.787 341 I N -0.972 119.466 120.570 -0.220 0.000 2.193 341 I HA -0.180 3.990 4.170 0.000 0.000 0.240 341 I C 2.404 178.424 176.117 -0.163 0.000 1.084 341 I CA 1.322 62.515 61.300 -0.178 0.000 1.365 341 I CB -0.651 37.275 38.000 -0.124 0.000 1.064 341 I HN -0.075 nan 8.210 nan 0.000 0.410 342 E N 0.802 120.915 120.200 -0.145 0.000 2.085 342 E HA -0.234 4.116 4.350 0.000 0.000 0.194 342 E C 2.158 178.675 176.600 -0.137 0.000 0.994 342 E CA 1.220 57.565 56.400 -0.091 0.000 0.801 342 E CB 0.144 29.836 29.700 -0.013 0.000 0.743 342 E HN 0.348 nan 8.360 nan 0.000 0.453 343 E N 0.289 120.332 120.200 -0.263 0.000 2.031 343 E HA -0.236 4.114 4.350 0.000 0.000 0.193 343 E C 2.054 178.544 176.600 -0.183 0.000 0.994 343 E CA 1.009 57.269 56.400 -0.233 0.000 0.800 343 E CB -0.245 29.286 29.700 -0.282 0.000 0.752 343 E HN 0.386 nan 8.360 nan 0.000 0.447 344 E N 0.866 120.913 120.200 -0.255 0.000 2.049 344 E HA -0.221 4.129 4.350 0.000 0.000 0.198 344 E C 2.027 178.551 176.600 -0.128 0.000 1.007 344 E CA 1.351 57.621 56.400 -0.218 0.000 0.809 344 E CB -0.123 29.437 29.700 -0.234 0.000 0.749 344 E HN 0.167 nan 8.360 nan 0.000 0.450 345 A N 0.868 123.625 122.820 -0.106 0.000 2.032 345 A HA -0.196 4.124 4.320 0.000 0.000 0.221 345 A C 1.479 179.039 177.584 -0.040 0.000 1.165 345 A CA 1.646 53.646 52.037 -0.062 0.000 0.645 345 A CB -0.641 18.331 19.000 -0.047 0.000 0.807 345 A HN 0.408 nan 8.150 nan 0.000 0.453 346 N N -0.302 118.372 118.700 -0.043 0.000 2.455 346 N HA 0.338 5.078 4.740 0.000 0.000 0.258 346 N C 0.397 175.896 175.510 -0.018 0.000 1.158 346 N CA 0.178 53.216 53.050 -0.020 0.000 0.893 346 N CB 0.069 38.544 38.487 -0.020 0.000 1.173 346 N HN 0.542 nan 8.380 nan 0.000 0.503 347 G N 1.537 110.319 108.800 -0.030 0.000 2.367 347 G HA2 -0.262 3.698 3.960 0.000 0.000 0.295 347 G HA3 -0.262 3.698 3.960 0.000 0.000 0.295 347 G C -0.358 174.533 174.900 -0.015 0.000 1.019 347 G CA 0.257 45.343 45.100 -0.024 0.000 1.224 347 G HN 0.268 nan 8.290 nan 0.000 0.510 348 L N -0.678 120.517 121.223 -0.047 0.000 2.333 348 L HA 0.673 5.013 4.340 0.000 0.000 0.263 348 L C 0.783 177.587 176.870 -0.109 0.000 1.014 348 L CA -0.948 53.882 54.840 -0.017 0.000 0.820 348 L CB 1.986 44.070 42.059 0.042 0.000 1.352 348 L HN 0.183 nan 8.230 nan 0.000 0.421 349 D N -0.602 119.769 120.400 -0.049 0.000 2.531 349 D HA -0.040 4.600 4.640 0.000 0.000 0.263 349 D C 1.639 177.869 176.300 -0.117 0.000 1.057 349 D CA 0.275 54.222 54.000 -0.088 0.000 0.909 349 D CB 0.180 40.980 40.800 0.000 0.000 1.236 349 D HN 0.618 nan 8.370 nan 0.000 0.494 350 W N 2.304 123.618 121.300 0.023 0.000 2.256 350 W HA -0.334 4.326 4.660 0.000 0.000 0.311 350 W C 1.473 178.023 176.519 0.051 0.000 1.258 350 W CA 1.433 58.803 57.345 0.041 0.000 1.269 350 W CB -1.290 28.215 29.460 0.075 0.000 1.134 350 W HN 0.126 nan 8.180 nan 0.000 0.518 351 M N 0.433 119.610 119.600 -0.706 0.000 2.288 351 M HA 0.195 4.675 4.480 0.000 0.000 0.266 351 M C 1.112 177.250 176.300 -0.270 0.000 1.072 351 M CA 0.949 55.894 55.300 -0.592 0.000 1.132 351 M CB -1.533 30.457 32.600 -1.017 0.000 1.386 351 M HN 0.008 nan 8.290 nan 0.000 0.432 352 L N 0.000 121.078 121.223 -0.241 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 352 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502