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_C 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 0.000 175.985 176.000 -0.024 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 4 Q N 1.519 121.295 119.800 -0.040 0.000 2.312 4 Q HA 0.360 4.700 4.340 -0.000 0.000 0.263 4 Q C -0.939 174.997 176.000 -0.106 0.000 0.995 4 Q CA -0.605 55.148 55.803 -0.084 0.000 0.853 4 Q CB 1.846 30.529 28.738 -0.092 0.000 1.300 4 Q HN -0.018 nan 8.270 nan 0.000 0.448 5 K N 2.107 122.376 120.400 -0.218 0.000 2.447 5 K HA 0.164 4.484 4.320 -0.000 0.000 0.281 5 K C 0.005 176.525 176.600 -0.133 0.000 1.031 5 K CA 0.023 56.045 56.287 -0.442 0.000 1.019 5 K CB 0.266 32.325 32.500 -0.735 0.000 0.918 5 K HN 0.338 nan 8.250 nan 0.000 0.476 6 K N 0.508 121.049 120.400 0.235 0.000 2.267 6 K HA 0.348 4.668 4.320 -0.000 0.000 0.236 6 K C -0.209 176.580 176.600 0.315 0.000 1.030 6 K CA -0.429 56.005 56.287 0.245 0.000 0.930 6 K CB 0.767 33.365 32.500 0.163 0.000 1.182 6 K HN 0.329 nan 8.250 nan 0.000 0.474 7 T N 1.349 116.111 114.554 0.346 0.000 2.744 7 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 7 T C -0.070 174.660 174.700 0.048 0.000 0.957 7 T CA -0.436 61.766 62.100 0.170 0.000 1.002 7 T CB -0.075 68.844 68.868 0.085 0.000 0.919 7 T HN 0.239 nan 8.240 nan 0.000 0.468 8 I N 2.493 123.071 120.570 0.013 0.000 2.412 8 I HA 0.638 4.808 4.170 -0.000 0.000 0.296 8 I C 0.278 176.399 176.117 0.006 0.000 0.987 8 I CA -1.114 60.150 61.300 -0.059 0.000 1.180 8 I CB 1.567 39.487 38.000 -0.133 0.000 1.340 8 I HN 0.582 nan 8.210 nan 0.000 0.455 9 A N 6.269 129.101 122.820 0.020 0.000 2.304 9 A HA 0.820 5.140 4.320 -0.000 0.000 0.323 9 A C -0.510 177.061 177.584 -0.022 0.000 1.195 9 A CA -0.480 51.538 52.037 -0.031 0.000 0.826 9 A CB 1.251 20.174 19.000 -0.128 0.000 1.184 9 A HN 0.664 nan 8.150 nan 0.000 0.496 10 V N 0.841 120.723 119.914 -0.053 0.000 3.159 10 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 10 V C -0.340 175.694 176.094 -0.101 0.000 1.190 10 V CA -0.309 61.956 62.300 -0.059 0.000 1.037 10 V CB 1.303 33.136 31.823 0.016 0.000 1.060 10 V HN 1.654 nan 8.190 nan 0.000 0.437 11 V N -0.675 119.165 119.914 -0.123 0.000 3.126 11 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 11 V C 0.032 176.062 176.094 -0.107 0.000 1.138 11 V CA -0.664 61.570 62.300 -0.110 0.000 1.034 11 V CB 1.563 33.340 31.823 -0.077 0.000 1.075 11 V HN 1.244 nan 8.190 nan 0.000 0.442 12 N N 0.181 118.818 118.700 -0.106 0.000 2.705 12 N HA -0.223 4.517 4.740 -0.000 0.000 0.255 12 N C 1.166 176.652 175.510 -0.041 0.000 1.008 12 N CA 1.019 54.039 53.050 -0.049 0.000 0.742 12 N CB -1.067 37.429 38.487 0.014 0.000 0.906 12 N HN 1.378 nan 8.380 nan 0.000 0.541 13 A N 0.161 122.947 122.820 -0.057 0.000 1.948 13 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 13 A C 2.265 179.838 177.584 -0.018 0.000 1.177 13 A CA 2.430 54.444 52.037 -0.039 0.000 0.636 13 A CB -0.659 18.307 19.000 -0.058 0.000 0.815 13 A HN 0.676 nan 8.150 nan 0.000 0.449 14 T N -2.412 112.137 114.554 -0.008 0.000 3.085 14 T HA 0.275 4.625 4.350 -0.000 0.000 0.263 14 T C 1.078 175.780 174.700 0.003 0.000 1.127 14 T CA 0.498 62.598 62.100 0.000 0.000 1.103 14 T CB -0.668 68.207 68.868 0.013 0.000 0.921 14 T HN 0.569 nan 8.240 nan 0.000 0.510 15 G N 0.682 109.489 108.800 0.011 0.000 2.491 15 G HA2 0.257 4.217 3.960 -0.000 0.000 0.238 15 G HA3 0.257 4.217 3.960 -0.000 0.000 0.238 15 G C 0.686 175.580 174.900 -0.010 0.000 1.277 15 G CA -0.735 44.373 45.100 0.012 0.000 0.851 15 G HN 0.332 nan 8.290 nan 0.000 0.573 16 R N 0.337 120.803 120.500 -0.057 0.000 2.103 16 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 16 R C 2.787 179.041 176.300 -0.077 0.000 1.142 16 R CA 2.123 58.138 56.100 -0.143 0.000 0.960 16 R CB -0.122 29.940 30.300 -0.398 0.000 0.858 16 R HN 0.726 nan 8.270 nan 0.000 0.439 17 Q N -0.549 119.267 119.800 0.026 0.000 2.046 17 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 17 Q C 2.214 178.393 176.000 0.299 0.000 0.975 17 Q CA 1.568 57.485 55.803 0.189 0.000 0.836 17 Q CB -0.102 28.853 28.738 0.361 0.000 0.896 17 Q HN 0.381 nan 8.270 nan 0.000 0.428 18 A N 1.035 123.992 122.820 0.229 0.000 1.898 18 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 18 A C 2.310 179.958 177.584 0.106 0.000 1.181 18 A CA 1.425 53.590 52.037 0.214 0.000 0.620 18 A CB -0.819 18.212 19.000 0.052 0.000 0.819 18 A HN 0.386 nan 8.150 nan 0.000 0.442 19 A N -0.726 122.119 122.820 0.041 0.000 1.908 19 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 19 A C 2.470 180.050 177.584 -0.006 0.000 1.181 19 A CA 2.269 54.309 52.037 0.005 0.000 0.627 19 A CB -1.015 17.976 19.000 -0.014 0.000 0.818 19 A HN 0.514 nan 8.150 nan 0.000 0.445 20 S N -0.812 114.881 115.700 -0.012 0.000 2.353 20 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 20 S C 1.947 176.509 174.600 -0.062 0.000 1.035 20 S CA 1.652 59.822 58.200 -0.049 0.000 1.025 20 S CB -0.457 62.704 63.200 -0.065 0.000 0.902 20 S HN 0.563 nan 8.310 nan 0.000 0.440 21 L N 1.468 122.670 121.223 -0.034 0.000 2.046 21 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 21 L C 2.022 178.886 176.870 -0.010 0.000 1.077 21 L CA 1.651 56.461 54.840 -0.051 0.000 0.747 21 L CB -0.509 41.538 42.059 -0.020 0.000 0.896 21 L HN 0.410 nan 8.230 nan 0.000 0.432 22 I N -0.740 119.842 120.570 0.019 0.000 2.179 22 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 22 I C 2.637 178.750 176.117 -0.005 0.000 1.088 22 I CA 1.268 62.575 61.300 0.012 0.000 1.357 22 I CB -0.360 37.644 38.000 0.006 0.000 1.051 22 I HN 0.267 nan 8.210 nan 0.000 0.409 23 R N 0.212 120.699 120.500 -0.022 0.000 2.073 23 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 23 R C 2.314 178.593 176.300 -0.035 0.000 1.134 23 R CA 1.355 57.437 56.100 -0.030 0.000 0.952 23 R CB -0.752 29.523 30.300 -0.042 0.000 0.850 23 R HN 0.202 nan 8.270 nan 0.000 0.433 24 V N 1.335 121.214 119.914 -0.058 0.000 2.220 24 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 24 V C 2.552 178.637 176.094 -0.014 0.000 1.049 24 V CA 2.147 64.403 62.300 -0.073 0.000 1.003 24 V CB -0.894 30.849 31.823 -0.134 0.000 0.634 24 V HN 0.469 nan 8.190 nan 0.000 0.444 25 A N -0.137 122.688 122.820 0.008 0.000 1.873 25 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 25 A C 2.424 180.089 177.584 0.135 0.000 1.193 25 A CA 2.819 54.911 52.037 0.092 0.000 0.629 25 A CB -1.145 17.872 19.000 0.028 0.000 0.826 25 A HN 0.681 nan 8.150 nan 0.000 0.447 26 A N -0.373 122.493 122.820 0.077 0.000 1.908 26 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 26 A C 2.539 180.152 177.584 0.048 0.000 1.181 26 A CA 2.503 54.583 52.037 0.071 0.000 0.627 26 A CB -1.139 17.880 19.000 0.033 0.000 0.818 26 A HN 1.214 nan 8.150 nan 0.000 0.445 27 A N -0.044 122.791 122.820 0.024 0.000 1.883 27 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 27 A C 2.259 179.847 177.584 0.006 0.000 1.186 27 A CA 2.450 54.490 52.037 0.006 0.000 0.624 27 A CB -1.364 17.628 19.000 -0.013 0.000 0.822 27 A HN 1.179 nan 8.150 nan 0.000 0.444 28 V N -3.467 116.459 119.914 0.020 0.000 3.078 28 V HA 0.375 4.495 4.120 -0.000 0.000 0.265 28 V C 1.560 177.621 176.094 -0.055 0.000 1.122 28 V CA 1.423 63.723 62.300 0.001 0.000 1.141 28 V CB -0.866 30.983 31.823 0.042 0.000 0.735 28 V HN 1.576 nan 8.190 nan 0.000 0.498 29 G N -1.425 107.353 108.800 -0.038 0.000 2.227 29 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.168 29 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.168 29 G C -0.021 174.794 174.900 -0.142 0.000 1.006 29 G CA 0.022 45.067 45.100 -0.093 0.000 0.684 29 G HN 0.647 nan 8.290 nan 0.000 0.489 30 H N 0.506 119.578 119.070 0.003 0.000 2.615 30 H HA 0.345 4.901 4.556 -0.000 0.000 0.363 30 H C 0.057 175.454 175.328 0.115 0.000 1.148 30 H CA 0.235 56.283 56.048 0.000 0.000 1.401 30 H CB 0.513 30.273 29.762 -0.002 0.000 1.461 30 H HN 0.408 nan 8.280 nan 0.000 0.588 31 H N 0.532 119.681 119.070 0.132 0.000 2.473 31 H HA 0.292 4.848 4.556 -0.000 0.000 0.327 31 H C -0.438 174.923 175.328 0.055 0.000 1.105 31 H CA -0.797 55.291 56.048 0.067 0.000 1.280 31 H CB 1.212 31.009 29.762 0.057 0.000 1.450 31 H HN 0.129 nan 8.280 nan 0.000 0.492 32 V N 4.644 124.629 119.914 0.119 0.000 2.495 32 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 32 V C -0.037 176.052 176.094 -0.009 0.000 1.031 32 V CA -0.784 61.544 62.300 0.047 0.000 0.871 32 V CB 1.629 33.465 31.823 0.021 0.000 0.988 32 V HN 0.767 nan 8.190 nan 0.000 0.432 33 R N 3.142 123.651 120.500 0.015 0.000 2.320 33 R HA 0.785 5.125 4.340 -0.000 0.000 0.319 33 R C -0.493 175.815 176.300 0.015 0.000 0.969 33 R CA -0.225 55.905 56.100 0.049 0.000 0.857 33 R CB 1.858 32.281 30.300 0.205 0.000 1.160 33 R HN 0.836 nan 8.270 nan 0.000 0.491 34 A N 2.276 125.040 122.820 -0.094 0.000 2.413 34 A HA 0.396 4.716 4.320 -0.000 0.000 0.307 34 A C -1.167 176.387 177.584 -0.050 0.000 1.087 34 A CA -0.699 51.297 52.037 -0.069 0.000 0.750 34 A CB 1.941 20.887 19.000 -0.090 0.000 1.296 34 A HN 0.495 nan 8.150 nan 0.000 0.423 35 Q N 1.173 120.951 119.800 -0.038 0.000 2.256 35 Q HA 0.605 4.945 4.340 -0.000 0.000 0.257 35 Q C -1.145 174.770 176.000 -0.142 0.000 0.936 35 Q CA -0.427 55.346 55.803 -0.048 0.000 0.903 35 Q CB 1.516 30.207 28.738 -0.077 0.000 1.263 35 Q HN 1.140 nan 8.270 nan 0.000 0.440 36 V N 1.504 121.327 119.914 -0.151 0.000 2.962 36 V HA 0.441 4.561 4.120 -0.000 0.000 0.313 36 V C 0.672 176.648 176.094 -0.196 0.000 1.099 36 V CA -0.723 61.477 62.300 -0.166 0.000 0.971 36 V CB 1.752 33.528 31.823 -0.078 0.000 1.028 36 V HN 0.898 nan 8.190 nan 0.000 0.430 37 H N 1.788 120.860 119.070 0.004 0.000 2.436 37 H HA 0.203 4.759 4.556 -0.000 0.000 0.294 37 H C 1.052 176.384 175.328 0.007 0.000 1.048 37 H CA 1.469 57.522 56.048 0.009 0.000 1.353 37 H CB 0.706 30.473 29.762 0.007 0.000 1.414 37 H HN 0.889 nan 8.280 nan 0.000 0.536 38 S N -0.591 115.170 115.700 0.101 0.000 2.533 38 S HA 0.260 4.730 4.470 -0.000 0.000 0.271 38 S C 0.329 174.942 174.600 0.023 0.000 1.143 38 S CA -0.817 57.417 58.200 0.056 0.000 0.891 38 S CB 1.312 64.547 63.200 0.058 0.000 1.105 38 S HN 0.095 nan 8.310 nan 0.000 0.468 39 L N 0.887 122.115 121.223 0.008 0.000 2.554 39 L HA 0.197 4.537 4.340 -0.000 0.000 0.226 39 L C 0.368 177.236 176.870 -0.003 0.000 1.137 39 L CA 0.412 55.247 54.840 -0.008 0.000 0.863 39 L CB -0.154 41.896 42.059 -0.015 0.000 0.985 39 L HN 0.497 nan 8.230 nan 0.000 0.451 40 K N 1.513 121.917 120.400 0.007 0.000 2.258 40 K HA 0.617 4.937 4.320 -0.000 0.000 0.284 40 K C 0.176 176.782 176.600 0.010 0.000 1.051 40 K CA 0.051 56.343 56.287 0.008 0.000 0.923 40 K CB 1.332 33.839 32.500 0.012 0.000 1.046 40 K HN 0.117 nan 8.250 nan 0.000 0.474 41 G N 1.226 110.029 108.800 0.006 0.000 2.316 41 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.468 41 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.468 41 G C 0.013 174.913 174.900 0.001 0.000 1.523 41 G CA -0.521 44.583 45.100 0.007 0.000 0.972 41 G HN 0.428 nan 8.290 nan 0.000 0.667 42 L N 1.802 123.026 121.223 0.002 0.000 1.941 42 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 42 L C 2.795 179.662 176.870 -0.007 0.000 1.081 42 L CA 2.819 57.658 54.840 -0.002 0.000 0.784 42 L CB -1.019 41.041 42.059 0.001 0.000 0.894 42 L HN 0.733 nan 8.230 nan 0.000 0.436 43 I N -0.058 120.509 120.570 -0.005 0.000 2.145 43 I HA -0.406 3.764 4.170 -0.000 0.000 0.244 43 I C 2.682 178.789 176.117 -0.016 0.000 1.075 43 I CA 1.628 62.922 61.300 -0.010 0.000 1.332 43 I CB -0.918 37.077 38.000 -0.008 0.000 1.033 43 I HN 0.566 nan 8.210 nan 0.000 0.410 44 A N 0.547 123.359 122.820 -0.014 0.000 1.851 44 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 44 A C 2.209 179.776 177.584 -0.029 0.000 1.195 44 A CA 2.165 54.189 52.037 -0.022 0.000 0.622 44 A CB -0.817 18.174 19.000 -0.014 0.000 0.831 44 A HN 0.468 nan 8.150 nan 0.000 0.444 45 E N -0.763 119.423 120.200 -0.022 0.000 2.118 45 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 45 E C 2.090 178.673 176.600 -0.028 0.000 0.992 45 E CA 1.328 57.714 56.400 -0.024 0.000 0.804 45 E CB -0.106 29.584 29.700 -0.017 0.000 0.741 45 E HN 0.814 nan 8.360 nan 0.000 0.458 46 E N 0.829 121.014 120.200 -0.024 0.000 2.006 46 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 46 E C 2.174 178.755 176.600 -0.033 0.000 0.993 46 E CA 0.840 57.225 56.400 -0.025 0.000 0.808 46 E CB -0.077 29.610 29.700 -0.021 0.000 0.764 46 E HN 0.192 nan 8.360 nan 0.000 0.449 47 L N 0.733 121.934 121.223 -0.036 0.000 1.997 47 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 47 L C 3.024 179.859 176.870 -0.059 0.000 1.074 47 L CA 2.036 56.849 54.840 -0.045 0.000 0.763 47 L CB -0.768 41.263 42.059 -0.048 0.000 0.890 47 L HN 0.374 nan 8.230 nan 0.000 0.434 48 Q N -0.061 119.700 119.800 -0.066 0.000 2.234 48 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 48 Q C 2.118 178.077 176.000 -0.067 0.000 0.980 48 Q CA 1.594 57.349 55.803 -0.080 0.000 0.869 48 Q CB -0.019 28.674 28.738 -0.075 0.000 0.912 48 Q HN 0.545 nan 8.270 nan 0.000 0.436 49 A N 0.409 123.198 122.820 -0.051 0.000 2.016 49 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 49 A C 0.935 178.494 177.584 -0.041 0.000 1.162 49 A CA 0.087 52.099 52.037 -0.042 0.000 0.662 49 A CB -0.253 18.728 19.000 -0.033 0.000 0.812 49 A HN 0.394 nan 8.150 nan 0.000 0.450 50 I N 1.026 121.570 120.570 -0.042 0.000 2.662 50 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 50 I C -1.291 174.800 176.117 -0.043 0.000 1.161 50 I CA -1.364 59.914 61.300 -0.036 0.000 1.415 50 I CB 0.492 38.473 38.000 -0.032 0.000 1.385 50 I HN 0.110 nan 8.210 nan 0.000 0.552 51 P HA -0.258 nan 4.420 nan 0.000 0.211 51 P C 0.494 177.756 177.300 -0.062 0.000 0.948 51 P CA 1.594 64.671 63.100 -0.039 0.000 1.010 51 P CB 0.012 31.701 31.700 -0.019 0.000 0.737 52 N N -0.587 118.086 118.700 -0.045 0.000 2.441 52 N HA 0.067 4.807 4.740 -0.000 0.000 0.225 52 N C -0.668 174.784 175.510 -0.096 0.000 1.208 52 N CA 0.341 53.335 53.050 -0.093 0.000 0.847 52 N CB -0.165 38.349 38.487 0.043 0.000 1.121 52 N HN 0.045 nan 8.380 nan 0.000 0.479 53 V N 0.801 120.656 119.914 -0.099 0.000 2.384 53 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 53 V C 0.257 176.244 176.094 -0.177 0.000 1.020 53 V CA -0.518 61.715 62.300 -0.111 0.000 0.850 53 V CB 1.856 33.626 31.823 -0.088 0.000 0.987 53 V HN 0.016 nan 8.190 nan 0.000 0.436 54 T N 6.739 121.149 114.554 -0.240 0.000 2.779 54 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 54 T C -0.338 173.958 174.700 -0.673 0.000 0.987 54 T CA -0.303 61.557 62.100 -0.400 0.000 0.966 54 T CB 0.981 69.628 68.868 -0.368 0.000 0.933 54 T HN 0.329 nan 8.240 nan 0.000 0.442 55 L N 3.086 123.905 121.223 -0.673 0.000 2.331 55 L HA 0.663 5.003 4.340 -0.000 0.000 0.275 55 L C -1.088 175.277 176.870 -0.841 0.000 1.022 55 L CA -0.975 53.475 54.840 -0.651 0.000 0.812 55 L CB 1.211 43.089 42.059 -0.303 0.000 1.257 55 L HN 0.566 nan 8.230 nan 0.000 0.435 56 F N 0.903 120.807 119.950 -0.077 0.000 2.500 56 F HA 0.317 4.844 4.527 -0.000 0.000 0.349 56 F C 0.139 175.893 175.800 -0.078 0.000 1.127 56 F CA -0.616 57.340 58.000 -0.074 0.000 0.998 56 F CB 1.382 40.329 39.000 -0.088 0.000 1.237 56 F HN 0.385 nan 8.300 nan 0.000 0.439 57 Q N 2.611 122.457 119.800 0.076 0.000 2.314 57 Q HA 0.636 4.976 4.340 -0.000 0.000 0.257 57 Q C -0.139 175.886 176.000 0.042 0.000 0.975 57 Q CA -0.135 55.685 55.803 0.029 0.000 0.933 57 Q CB 1.017 29.765 28.738 0.017 0.000 1.195 57 Q HN 0.984 nan 8.270 nan 0.000 0.426 58 G N 3.964 112.776 108.800 0.020 0.000 2.328 58 G HA2 0.266 4.226 3.960 -0.000 0.000 0.295 58 G HA3 0.266 4.226 3.960 -0.000 0.000 0.295 58 G C -3.229 171.693 174.900 0.038 0.000 1.413 58 G CA -0.860 44.261 45.100 0.036 0.000 0.817 58 G HN 0.489 nan 8.290 nan 0.000 0.546 59 P HA 0.424 nan 4.420 nan 0.000 0.278 59 P C 0.357 177.709 177.300 0.088 0.000 1.266 59 P CA -0.531 62.663 63.100 0.158 0.000 0.807 59 P CB 1.919 33.697 31.700 0.130 0.000 1.094 60 L N -0.741 120.562 121.223 0.133 0.000 2.470 60 L HA 0.175 4.515 4.340 -0.000 0.000 0.219 60 L C 1.244 178.162 176.870 0.080 0.000 1.071 60 L CA -0.108 54.782 54.840 0.084 0.000 0.850 60 L CB -0.201 41.919 42.059 0.101 0.000 1.040 60 L HN 0.244 nan 8.230 nan 0.000 0.475 61 L N 1.843 123.119 121.223 0.089 0.000 2.477 61 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 61 L C 0.315 177.212 176.870 0.045 0.000 1.157 61 L CA 0.440 55.317 54.840 0.061 0.000 0.889 61 L CB -0.730 41.362 42.059 0.056 0.000 1.158 61 L HN 0.306 nan 8.230 nan 0.000 0.473 62 N N 3.205 121.925 118.700 0.035 0.000 2.714 62 N HA -0.269 4.471 4.740 -0.000 0.000 0.253 62 N C -0.521 175.006 175.510 0.027 0.000 1.024 62 N CA 0.564 53.630 53.050 0.026 0.000 0.726 62 N CB -1.020 37.480 38.487 0.022 0.000 0.908 62 N HN 0.669 nan 8.380 nan 0.000 0.542 63 N N 0.615 119.334 118.700 0.030 0.000 2.726 63 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 63 N C 0.360 175.882 175.510 0.020 0.000 1.530 63 N CA -0.225 52.839 53.050 0.023 0.000 0.772 63 N CB 0.788 39.291 38.487 0.026 0.000 1.220 63 N HN 0.016 nan 8.380 nan 0.000 0.508 64 V N 1.809 121.735 119.914 0.021 0.000 2.591 64 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 64 V C -0.900 175.200 176.094 0.009 0.000 1.053 64 V CA 1.124 63.441 62.300 0.028 0.000 1.068 64 V CB -0.599 31.241 31.823 0.029 0.000 0.689 64 V HN 0.371 nan 8.190 nan 0.000 0.462 65 P HA -0.168 nan 4.420 nan 0.000 0.215 65 P C 2.004 179.264 177.300 -0.067 0.000 1.153 65 P CA 1.360 64.442 63.100 -0.029 0.000 0.853 65 P CB 0.017 31.702 31.700 -0.025 0.000 0.788 66 L N -1.694 119.490 121.223 -0.066 0.000 2.046 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 66 L C 2.231 179.007 176.870 -0.157 0.000 1.077 66 L CA 1.736 56.504 54.840 -0.121 0.000 0.747 66 L CB -0.461 41.559 42.059 -0.066 0.000 0.896 66 L HN -0.081 nan 8.230 nan 0.000 0.432 67 M N -0.794 118.768 119.600 -0.063 0.000 2.175 67 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 67 M C 1.747 178.070 176.300 0.039 0.000 1.063 67 M CA 1.536 56.825 55.300 -0.019 0.000 1.119 67 M CB -0.549 32.132 32.600 0.135 0.000 1.377 67 M HN 0.218 nan 8.290 nan 0.000 0.415 68 D N 0.121 120.545 120.400 0.040 0.000 2.097 68 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 68 D C 2.007 178.285 176.300 -0.037 0.000 0.989 68 D CA 1.635 55.670 54.000 0.058 0.000 0.827 68 D CB -0.414 40.397 40.800 0.018 0.000 0.966 68 D HN 0.291 nan 8.370 nan 0.000 0.456 69 T N 1.388 115.837 114.554 -0.175 0.000 2.746 69 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 69 T C 1.951 176.385 174.700 -0.442 0.000 1.039 69 T CA 0.453 62.356 62.100 -0.328 0.000 1.142 69 T CB -0.363 68.211 68.868 -0.490 0.000 0.866 69 T HN 0.017 nan 8.240 nan 0.000 0.444 70 L N 0.577 121.504 121.223 -0.495 0.000 2.013 70 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 70 L C 1.581 178.232 176.870 -0.365 0.000 1.073 70 L CA 1.843 56.398 54.840 -0.476 0.000 0.753 70 L CB -0.717 41.000 42.059 -0.570 0.000 0.890 70 L HN 0.211 nan 8.230 nan 0.000 0.432 71 F N -0.174 119.748 119.950 -0.047 0.000 2.811 71 F HA 0.134 4.661 4.527 -0.000 0.000 0.301 71 F C 1.090 176.865 175.800 -0.041 0.000 1.151 71 F CA -0.387 57.602 58.000 -0.018 0.000 1.412 71 F CB -0.706 38.302 39.000 0.014 0.000 1.113 71 F HN 0.090 nan 8.300 nan 0.000 0.579 72 E N 0.362 120.599 120.200 0.062 0.000 2.406 72 E HA 0.250 4.600 4.350 -0.000 0.000 0.258 72 E C 1.253 177.857 176.600 0.007 0.000 1.043 72 E CA 0.567 56.982 56.400 0.026 0.000 0.929 72 E CB 0.064 29.754 29.700 -0.016 0.000 0.969 72 E HN 0.436 nan 8.360 nan 0.000 0.462 73 G N 2.743 111.530 108.800 -0.021 0.000 2.153 73 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 73 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 73 G C 0.214 174.942 174.900 -0.287 0.000 0.994 73 G CA 0.121 45.158 45.100 -0.104 0.000 0.698 73 G HN 0.700 nan 8.290 nan 0.000 0.521 74 A N -0.154 122.561 122.820 -0.175 0.000 2.301 74 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 74 A C 0.933 178.365 177.584 -0.253 0.000 1.185 74 A CA 0.016 51.952 52.037 -0.169 0.000 0.830 74 A CB 0.408 19.471 19.000 0.105 0.000 1.112 74 A HN 0.437 nan 8.150 nan 0.000 0.508 75 H N 2.080 121.185 119.070 0.058 0.000 2.604 75 H HA 0.307 4.863 4.556 -0.000 0.000 0.273 75 H C -0.201 175.127 175.328 -0.000 0.000 0.971 75 H CA 0.562 56.630 56.048 0.032 0.000 1.249 75 H CB 0.275 30.041 29.762 0.007 0.000 1.449 75 H HN 0.491 nan 8.280 nan 0.000 0.512 76 L N 0.210 121.433 121.223 -0.000 0.000 2.354 76 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 76 L C -0.632 176.197 176.870 -0.068 0.000 1.008 76 L CA -1.165 53.555 54.840 -0.199 0.000 0.819 76 L CB 2.591 44.122 42.059 -0.880 0.000 1.339 76 L HN -0.010 nan 8.230 nan 0.000 0.420 77 A N 1.622 124.482 122.820 0.067 0.000 2.488 77 A HA 0.694 5.014 4.320 -0.000 0.000 0.298 77 A C -1.816 175.919 177.584 0.252 0.000 1.044 77 A CA -0.335 51.782 52.037 0.134 0.000 0.693 77 A CB 1.466 20.525 19.000 0.097 0.000 1.272 77 A HN 0.641 nan 8.150 nan 0.000 0.402 78 F N 4.350 124.331 119.950 0.051 0.000 2.500 78 F HA 0.649 5.176 4.527 -0.000 0.000 0.349 78 F C -1.331 174.452 175.800 -0.029 0.000 1.127 78 F CA -0.970 57.035 58.000 0.009 0.000 0.998 78 F CB 0.686 39.715 39.000 0.047 0.000 1.237 78 F HN 0.371 nan 8.300 nan 0.000 0.439 79 I N 5.154 125.541 120.570 -0.306 0.000 2.378 79 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 79 I C -1.030 174.877 176.117 -0.348 0.000 0.992 79 I CA -0.646 60.507 61.300 -0.245 0.000 1.154 79 I CB 1.476 39.557 38.000 0.135 0.000 1.315 79 I HN 0.684 nan 8.210 nan 0.000 0.448 80 N N 4.241 122.692 118.700 -0.416 0.000 2.549 80 N HA 0.381 5.121 4.740 -0.000 0.000 0.281 80 N C -0.606 174.843 175.510 -0.102 0.000 1.084 80 N CA -0.476 52.369 53.050 -0.343 0.000 0.862 80 N CB 1.381 39.602 38.487 -0.444 0.000 1.333 80 N HN 0.588 nan 8.380 nan 0.000 0.523 81 T N -0.073 114.506 114.554 0.043 0.000 2.881 81 T HA 0.716 5.066 4.350 -0.000 0.000 0.278 81 T C 0.354 175.115 174.700 0.101 0.000 0.982 81 T CA -0.499 61.672 62.100 0.119 0.000 0.989 81 T CB 1.310 70.308 68.868 0.218 0.000 1.058 81 T HN 0.611 nan 8.240 nan 0.000 0.529 82 T N -2.477 112.143 114.554 0.111 0.000 2.916 82 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 82 T C 1.147 175.899 174.700 0.087 0.000 1.055 82 T CA -0.249 61.907 62.100 0.093 0.000 1.009 82 T CB 1.624 70.534 68.868 0.070 0.000 1.118 82 T HN 0.722 nan 8.240 nan 0.000 0.497 83 S N 0.318 116.063 115.700 0.075 0.000 2.470 83 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 83 S C 1.684 176.301 174.600 0.029 0.000 1.006 83 S CA 0.025 58.263 58.200 0.063 0.000 0.934 83 S CB -0.585 62.656 63.200 0.069 0.000 0.778 83 S HN 0.746 nan 8.310 nan 0.000 0.517 84 Q N 1.117 120.920 119.800 0.005 0.000 2.291 84 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 84 Q C 2.430 178.397 176.000 -0.054 0.000 0.976 84 Q CA 1.225 57.008 55.803 -0.032 0.000 0.875 84 Q CB -0.500 28.200 28.738 -0.063 0.000 0.927 84 Q HN 0.797 nan 8.270 nan 0.000 0.450 85 A N 0.609 123.408 122.820 -0.034 0.000 1.898 85 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 85 A C 1.246 178.831 177.584 0.003 0.000 1.181 85 A CA 1.654 53.673 52.037 -0.030 0.000 0.620 85 A CB -0.278 18.764 19.000 0.069 0.000 0.819 85 A HN 0.490 nan 8.150 nan 0.000 0.442 86 G N -1.205 107.608 108.800 0.021 0.000 2.292 86 G HA2 0.152 4.112 3.960 -0.000 0.000 0.194 86 G HA3 0.152 4.112 3.960 -0.000 0.000 0.194 86 G C -1.323 173.600 174.900 0.038 0.000 1.329 86 G CA -0.056 45.058 45.100 0.025 0.000 1.100 86 G HN 0.339 nan 8.290 nan 0.000 0.470 87 D N 1.292 121.713 120.400 0.034 0.000 2.359 87 D HA 0.303 4.943 4.640 -0.000 0.000 0.273 87 D C 1.570 177.899 176.300 0.048 0.000 1.362 87 D CA 0.608 54.630 54.000 0.036 0.000 1.010 87 D CB 0.334 41.147 40.800 0.021 0.000 1.090 87 D HN 0.437 nan 8.370 nan 0.000 0.521 88 E N 3.105 123.346 120.200 0.068 0.000 2.058 88 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 88 E C 1.973 178.614 176.600 0.069 0.000 0.997 88 E CA 0.943 57.399 56.400 0.094 0.000 0.801 88 E CB -0.006 29.775 29.700 0.134 0.000 0.746 88 E HN 0.651 nan 8.360 nan 0.000 0.450 89 I N 1.540 122.136 120.570 0.044 0.000 2.074 89 I HA -0.375 3.795 4.170 -0.000 0.000 0.238 89 I C 2.708 178.788 176.117 -0.062 0.000 1.037 89 I CA 1.505 62.798 61.300 -0.012 0.000 1.301 89 I CB -0.572 37.416 38.000 -0.021 0.000 1.016 89 I HN 0.100 nan 8.210 nan 0.000 0.400 90 A N 0.780 123.572 122.820 -0.047 0.000 1.892 90 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 90 A C 2.313 179.876 177.584 -0.033 0.000 1.188 90 A CA 1.873 53.874 52.037 -0.060 0.000 0.631 90 A CB -0.958 18.024 19.000 -0.029 0.000 0.822 90 A HN 0.454 nan 8.150 nan 0.000 0.447 91 I N -0.544 120.034 120.570 0.014 0.000 2.226 91 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 91 I C 2.687 178.842 176.117 0.063 0.000 1.100 91 I CA 1.177 62.508 61.300 0.052 0.000 1.374 91 I CB -0.619 37.431 38.000 0.084 0.000 1.057 91 I HN 0.418 nan 8.210 nan 0.000 0.413 92 G N 0.721 109.548 108.800 0.045 0.000 2.422 92 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 92 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 92 G C 1.745 176.626 174.900 -0.031 0.000 1.140 92 G CA 0.403 45.517 45.100 0.024 0.000 0.775 92 G HN 0.304 nan 8.290 nan 0.000 0.545 93 K N 0.270 120.588 120.400 -0.137 0.000 2.062 93 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 93 K C 2.033 178.604 176.600 -0.050 0.000 1.051 93 K CA 1.080 57.192 56.287 -0.291 0.000 0.941 93 K CB -0.145 31.965 32.500 -0.651 0.000 0.719 93 K HN 0.087 nan 8.250 nan 0.000 0.440 94 D N 1.376 121.766 120.400 -0.017 0.000 2.117 94 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 94 D C 2.013 178.391 176.300 0.130 0.000 0.987 94 D CA 0.935 54.966 54.000 0.052 0.000 0.829 94 D CB -0.134 40.695 40.800 0.048 0.000 0.961 94 D HN 0.089 nan 8.370 nan 0.000 0.460 95 L N 0.527 121.858 121.223 0.179 0.000 2.017 95 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 95 L C 2.544 179.570 176.870 0.259 0.000 1.073 95 L CA 1.223 56.265 54.840 0.337 0.000 0.745 95 L CB -0.396 41.895 42.059 0.386 0.000 0.894 95 L HN -0.028 nan 8.230 nan 0.000 0.432 96 A N -0.369 122.539 122.820 0.147 0.000 1.933 96 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 96 A C 1.923 179.471 177.584 -0.060 0.000 1.175 96 A CA 1.859 53.864 52.037 -0.055 0.000 0.628 96 A CB -0.447 18.541 19.000 -0.022 0.000 0.814 96 A HN 0.367 nan 8.150 nan 0.000 0.444 97 D N 0.125 120.563 120.400 0.065 0.000 2.117 97 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 97 D C 2.264 178.553 176.300 -0.019 0.000 0.982 97 D CA 1.466 55.489 54.000 0.038 0.000 0.828 97 D CB -0.422 40.431 40.800 0.088 0.000 0.967 97 D HN 0.417 nan 8.370 nan 0.000 0.464 98 A N 1.254 124.084 122.820 0.018 0.000 1.902 98 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 98 A C 2.341 179.787 177.584 -0.230 0.000 1.181 98 A CA 2.187 54.248 52.037 0.038 0.000 0.623 98 A CB -0.725 18.459 19.000 0.307 0.000 0.818 98 A HN 0.228 nan 8.150 nan 0.000 0.443 99 A N -0.149 122.273 122.820 -0.662 0.000 1.908 99 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 99 A C 2.150 179.514 177.584 -0.368 0.000 1.181 99 A CA 2.129 53.579 52.037 -0.979 0.000 0.627 99 A CB -0.472 18.071 19.000 -0.762 0.000 0.818 99 A HN 0.577 nan 8.150 nan 0.000 0.445 100 K N -0.531 119.725 120.400 -0.241 0.000 2.057 100 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 100 K C 2.242 178.787 176.600 -0.092 0.000 1.050 100 K CA 1.195 57.395 56.287 -0.145 0.000 0.935 100 K CB -0.190 32.230 32.500 -0.134 0.000 0.715 100 K HN 0.411 nan 8.250 nan 0.000 0.439 101 R N -0.064 120.391 120.500 -0.076 0.000 2.120 101 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 101 R C 2.258 178.547 176.300 -0.020 0.000 1.123 101 R CA 1.067 57.147 56.100 -0.033 0.000 0.975 101 R CB -0.254 30.041 30.300 -0.008 0.000 0.866 101 R HN 0.253 nan 8.270 nan 0.000 0.446 102 A N 0.243 123.045 122.820 -0.030 0.000 2.015 102 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 102 A C 1.829 179.414 177.584 0.002 0.000 1.163 102 A CA 1.263 53.305 52.037 0.008 0.000 0.646 102 A CB -0.543 18.481 19.000 0.041 0.000 0.806 102 A HN 0.468 nan 8.150 nan 0.000 0.448 103 G N -1.415 107.374 108.800 -0.018 0.000 2.186 103 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.266 103 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.266 103 G C 0.942 175.855 174.900 0.023 0.000 0.982 103 G CA 1.914 47.013 45.100 -0.003 0.000 0.670 103 G HN 1.430 nan 8.290 nan 0.000 0.533 104 T N -2.018 112.555 114.554 0.032 0.000 3.054 104 T HA 0.541 4.891 4.350 -0.000 0.000 0.255 104 T C 0.850 175.609 174.700 0.098 0.000 1.035 104 T CA -0.169 61.972 62.100 0.068 0.000 0.941 104 T CB 0.487 69.378 68.868 0.039 0.000 1.026 104 T HN 0.245 nan 8.240 nan 0.000 0.533 105 I N 3.023 123.638 120.570 0.075 0.000 2.452 105 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 105 I C 1.134 177.334 176.117 0.140 0.000 1.079 105 I CA 0.143 61.515 61.300 0.120 0.000 1.387 105 I CB 0.587 38.657 38.000 0.116 0.000 1.404 105 I HN 0.355 nan 8.210 nan 0.000 0.522 106 Q N 4.317 124.222 119.800 0.175 0.000 2.391 106 Q HA 0.139 4.479 4.340 -0.000 0.000 0.211 106 Q C 0.139 176.279 176.000 0.232 0.000 0.908 106 Q CA 0.492 56.391 55.803 0.161 0.000 0.920 106 Q CB 0.780 29.600 28.738 0.138 0.000 1.056 106 Q HN 0.645 nan 8.270 nan 0.000 0.523 107 H N -0.580 118.605 119.070 0.192 0.000 3.224 107 H HA 0.184 4.740 4.556 -0.000 0.000 0.331 107 H C -2.085 173.473 175.328 0.382 0.000 1.002 107 H CA -0.746 55.475 56.048 0.288 0.000 1.473 107 H CB 1.141 31.137 29.762 0.389 0.000 1.830 107 H HN 0.020 nan 8.280 nan 0.000 0.485 108 Y N 6.817 127.346 120.300 0.382 0.000 2.417 108 Y HA 0.370 4.920 4.550 -0.000 0.000 0.336 108 Y C -1.059 174.948 175.900 0.178 0.000 0.961 108 Y CA -0.757 57.499 58.100 0.259 0.000 1.215 108 Y CB 0.278 38.832 38.460 0.157 0.000 1.120 108 Y HN 0.507 nan 8.280 nan 0.000 0.499 109 I N 7.438 128.098 120.570 0.150 0.000 2.315 109 I HA 0.140 4.309 4.170 -0.000 0.000 0.291 109 I C -1.096 175.183 176.117 0.269 0.000 1.006 109 I CA -0.751 60.599 61.300 0.082 0.000 1.265 109 I CB 0.695 38.604 38.000 -0.152 0.000 1.387 109 I HN 0.541 nan 8.210 nan 0.000 0.475 110 Y N 6.018 126.465 120.300 0.244 0.000 2.364 110 Y HA 0.358 4.908 4.550 -0.000 0.000 0.340 110 Y C 0.064 176.158 175.900 0.323 0.000 0.975 110 Y CA -0.766 57.541 58.100 0.345 0.000 1.089 110 Y CB 1.893 40.709 38.460 0.593 0.000 1.192 110 Y HN 0.463 nan 8.280 nan 0.000 0.454 111 S N 4.534 119.940 115.700 -0.490 0.000 2.416 111 S HA 0.411 4.881 4.470 -0.000 0.000 0.287 111 S C -0.277 173.888 174.600 -0.725 0.000 1.139 111 S CA -0.175 57.803 58.200 -0.371 0.000 1.058 111 S CB -0.150 62.927 63.200 -0.204 0.000 0.967 111 S HN 0.752 nan 8.310 nan 0.000 0.495 112 S N 4.542 119.985 115.700 -0.429 0.000 2.747 112 S HA 0.864 5.333 4.470 -0.000 0.000 0.300 112 S C -0.898 173.276 174.600 -0.711 0.000 1.121 112 S CA -0.699 57.236 58.200 -0.441 0.000 0.995 112 S CB 0.655 63.681 63.200 -0.291 0.000 1.113 112 S HN 0.732 nan 8.310 nan 0.000 0.547 113 M N 1.507 120.812 119.600 -0.492 0.000 2.578 113 M HA 0.459 4.939 4.480 -0.000 0.000 0.276 113 M C -2.837 173.481 176.300 0.029 0.000 1.245 113 M CA -1.867 53.248 55.300 -0.307 0.000 0.871 113 M CB 1.403 33.869 32.600 -0.224 0.000 1.722 113 M HN 0.368 nan 8.290 nan 0.000 0.473 114 P HA 0.252 nan 4.420 nan 0.000 0.276 114 P C -0.954 176.500 177.300 0.257 0.000 1.261 114 P CA -0.063 63.133 63.100 0.160 0.000 0.800 114 P CB 0.582 32.274 31.700 -0.012 0.000 1.066 115 D N -0.524 120.013 120.400 0.228 0.000 2.408 115 D HA 0.136 4.776 4.640 -0.000 0.000 0.261 115 D C 0.393 176.899 176.300 0.343 0.000 1.190 115 D CA -0.316 53.859 54.000 0.293 0.000 0.910 115 D CB -0.115 40.792 40.800 0.179 0.000 1.097 115 D HN 0.268 nan 8.370 nan 0.000 0.522 116 H N 0.665 119.958 119.070 0.372 0.000 2.492 116 H HA -0.129 4.427 4.556 -0.000 0.000 0.296 116 H C 2.087 177.643 175.328 0.381 0.000 1.095 116 H CA 1.785 58.134 56.048 0.502 0.000 1.281 116 H CB 0.237 30.243 29.762 0.408 0.000 1.374 116 H HN 0.366 nan 8.280 nan 0.000 0.545 117 S N -0.067 115.791 115.700 0.264 0.000 2.474 117 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 117 S C 1.568 176.091 174.600 -0.129 0.000 0.997 117 S CA 0.640 58.874 58.200 0.057 0.000 0.949 117 S CB -0.215 63.008 63.200 0.039 0.000 0.766 117 S HN 0.383 nan 8.310 nan 0.000 0.517 118 L N -0.114 120.968 121.223 -0.236 0.000 2.653 118 L HA 0.315 4.655 4.340 -0.000 0.000 0.232 118 L C 0.097 176.310 176.870 -1.095 0.000 1.169 118 L CA 0.170 54.613 54.840 -0.662 0.000 0.951 118 L CB -0.224 41.325 42.059 -0.849 0.000 1.181 118 L HN 0.351 nan 8.230 nan 0.000 0.460 119 Y N -1.438 118.725 120.300 -0.228 0.000 2.858 119 Y HA 0.478 5.028 4.550 -0.000 0.000 0.270 119 Y C 0.793 176.255 175.900 -0.730 0.000 1.063 119 Y CA -0.486 57.437 58.100 -0.294 0.000 1.263 119 Y CB 0.913 39.321 38.460 -0.086 0.000 1.378 119 Y HN -0.033 nan 8.280 nan 0.000 0.578 120 G N 0.432 108.668 108.800 -0.941 0.000 2.328 120 G HA2 0.247 4.207 3.960 -0.000 0.000 0.295 120 G HA3 0.247 4.207 3.960 -0.000 0.000 0.295 120 G C -3.011 171.094 174.900 -1.325 0.000 1.413 120 G CA -1.109 43.050 45.100 -1.568 0.000 0.817 120 G HN -0.316 nan 8.290 nan 0.000 0.546 121 P HA 0.146 nan 4.420 nan 0.000 0.237 121 P C -0.823 176.219 177.300 -0.429 0.000 1.701 121 P CA 0.268 63.062 63.100 -0.511 0.000 0.955 121 P CB -0.392 31.165 31.700 -0.238 0.000 1.937 122 W N 1.226 122.379 121.300 -0.245 0.000 2.902 122 W HA 0.437 5.097 4.660 -0.000 0.000 0.346 122 W C -2.249 174.175 176.519 -0.157 0.000 1.139 122 W CA -2.841 54.298 57.345 -0.343 0.000 1.139 122 W CB 0.132 29.444 29.460 -0.246 0.000 1.439 122 W HN -0.042 nan 8.180 nan 0.000 0.558 123 P HA 0.385 nan 4.420 nan 0.000 0.286 123 P C -0.597 176.771 177.300 0.114 0.000 1.261 123 P CA -0.232 62.915 63.100 0.079 0.000 0.821 123 P CB 1.339 33.065 31.700 0.043 0.000 1.013 124 A N 2.928 125.811 122.820 0.105 0.000 2.450 124 A HA 0.282 4.602 4.320 -0.000 0.000 0.255 124 A C 0.271 177.910 177.584 0.092 0.000 1.096 124 A CA -0.351 51.775 52.037 0.148 0.000 0.778 124 A CB -0.271 18.804 19.000 0.124 0.000 1.031 124 A HN 0.387 nan 8.150 nan 0.000 0.494 125 V N 6.551 126.536 119.914 0.118 0.000 2.408 125 V HA 0.106 4.226 4.120 -0.000 0.000 0.267 125 V C -1.297 174.774 176.094 -0.038 0.000 1.047 125 V CA -0.840 61.410 62.300 -0.085 0.000 0.937 125 V CB 0.815 32.418 31.823 -0.366 0.000 0.999 125 V HN 0.844 nan 8.190 nan 0.000 0.472 126 P HA -0.264 nan 4.420 nan 0.000 0.218 126 P C 1.461 178.790 177.300 0.050 0.000 1.132 126 P CA 2.004 65.101 63.100 -0.005 0.000 0.968 126 P CB -0.014 31.666 31.700 -0.034 0.000 0.783 127 M N -3.857 115.738 119.600 -0.008 0.000 2.691 127 M HA -0.016 4.464 4.480 -0.000 0.000 0.227 127 M C 0.762 177.317 176.300 0.424 0.000 1.120 127 M CA 0.717 56.102 55.300 0.141 0.000 1.034 127 M CB -0.371 32.294 32.600 0.108 0.000 1.675 127 M HN 0.115 nan 8.290 nan 0.000 0.514 128 W N 0.108 121.478 121.300 0.115 0.000 3.705 128 W HA 0.406 5.066 4.660 -0.000 0.000 0.224 128 W C 2.511 179.125 176.519 0.159 0.000 0.882 128 W CA 0.227 57.649 57.345 0.129 0.000 2.321 128 W CB -1.499 28.047 29.460 0.143 0.000 1.107 128 W HN 0.129 nan 8.180 nan 0.000 0.692 129 A N 2.176 125.259 122.820 0.437 0.000 1.954 129 A HA -0.236 4.084 4.320 -0.000 0.000 0.222 129 A C 0.023 177.787 177.584 0.300 0.000 1.199 129 A CA 2.743 54.982 52.037 0.336 0.000 0.657 129 A CB -2.270 16.888 19.000 0.263 0.000 0.823 129 A HN 0.230 nan 8.150 nan 0.000 0.463 130 P HA -0.144 nan 4.420 nan 0.000 0.222 130 P C 0.922 178.359 177.300 0.229 0.000 1.147 130 P CA 1.279 64.500 63.100 0.201 0.000 0.790 130 P CB -0.117 31.678 31.700 0.159 0.000 0.780 131 K N -1.199 119.373 120.400 0.287 0.000 2.097 131 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 131 K C 2.038 178.850 176.600 0.354 0.000 1.050 131 K CA 0.950 57.448 56.287 0.351 0.000 0.938 131 K CB -0.590 32.070 32.500 0.265 0.000 0.718 131 K HN 0.069 nan 8.250 nan 0.000 0.442 132 F N 2.418 122.460 119.950 0.153 0.000 2.134 132 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 132 F C 2.148 177.987 175.800 0.066 0.000 1.097 132 F CA 1.488 59.552 58.000 0.106 0.000 1.264 132 F CB -0.592 38.488 39.000 0.134 0.000 1.001 132 F HN -0.082 nan 8.300 nan 0.000 0.479 133 T N -0.033 114.543 114.554 0.037 0.000 2.720 133 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 133 T C 2.202 176.832 174.700 -0.116 0.000 1.037 133 T CA 1.714 63.762 62.100 -0.086 0.000 1.144 133 T CB -0.645 68.231 68.868 0.013 0.000 0.864 133 T HN 0.127 nan 8.240 nan 0.000 0.444 134 V N 1.320 121.195 119.914 -0.064 0.000 2.515 134 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 134 V C 2.475 178.441 176.094 -0.213 0.000 1.058 134 V CA 1.637 63.850 62.300 -0.145 0.000 1.064 134 V CB -0.571 31.105 31.823 -0.245 0.000 0.675 134 V HN 0.561 nan 8.190 nan 0.000 0.461 135 E N 0.930 121.011 120.200 -0.199 0.000 2.051 135 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 135 E C 2.005 178.355 176.600 -0.417 0.000 0.991 135 E CA 1.981 58.180 56.400 -0.335 0.000 0.799 135 E CB -0.213 29.229 29.700 -0.430 0.000 0.748 135 E HN 0.771 nan 8.360 nan 0.000 0.449 136 N N -0.862 117.564 118.700 -0.457 0.000 2.104 136 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 136 N C 1.824 177.231 175.510 -0.172 0.000 1.024 136 N CA 1.186 54.022 53.050 -0.358 0.000 0.853 136 N CB -0.260 37.985 38.487 -0.403 0.000 1.008 136 N HN 0.230 nan 8.380 nan 0.000 0.424 137 Y N 1.705 121.868 120.300 -0.229 0.000 2.181 137 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 137 Y C 2.220 178.028 175.900 -0.153 0.000 1.146 137 Y CA 0.984 58.983 58.100 -0.168 0.000 1.164 137 Y CB -0.189 38.175 38.460 -0.160 0.000 0.982 137 Y HN -0.170 nan 8.280 nan 0.000 0.515 138 V N 0.704 120.558 119.914 -0.099 0.000 2.255 138 V HA -0.374 3.746 4.120 -0.000 0.000 0.247 138 V C 2.326 178.357 176.094 -0.106 0.000 1.051 138 V CA 2.450 64.669 62.300 -0.134 0.000 1.018 138 V CB -0.605 31.267 31.823 0.081 0.000 0.641 138 V HN 0.374 nan 8.190 nan 0.000 0.445 139 R N -0.336 120.165 120.500 0.002 0.000 2.105 139 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 139 R C 2.426 178.667 176.300 -0.098 0.000 1.135 139 R CA 1.799 57.911 56.100 0.021 0.000 0.967 139 R CB -0.435 29.879 30.300 0.023 0.000 0.861 139 R HN 0.628 nan 8.270 nan 0.000 0.442 140 Q N 0.998 120.682 119.800 -0.193 0.000 2.181 140 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 140 Q C 1.825 177.659 176.000 -0.277 0.000 0.980 140 Q CA 1.209 56.871 55.803 -0.236 0.000 0.862 140 Q CB 0.053 28.612 28.738 -0.297 0.000 0.905 140 Q HN 0.413 nan 8.270 nan 0.000 0.429 141 L N -0.984 120.025 121.223 -0.358 0.000 2.395 141 L HA 0.081 4.421 4.340 -0.000 0.000 0.218 141 L C 1.354 178.116 176.870 -0.180 0.000 1.130 141 L CA 0.669 55.325 54.840 -0.306 0.000 0.826 141 L CB -0.086 41.754 42.059 -0.366 0.000 0.941 141 L HN 0.584 nan 8.230 nan 0.000 0.451 142 G N 0.456 109.175 108.800 -0.136 0.000 2.141 142 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 142 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 142 G C 0.197 175.061 174.900 -0.059 0.000 0.982 142 G CA -0.339 44.716 45.100 -0.076 0.000 0.662 142 G HN 0.197 nan 8.290 nan 0.000 0.527 143 L N 1.251 122.420 121.223 -0.090 0.000 2.455 143 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 143 L C -1.623 175.256 176.870 0.014 0.000 1.174 143 L CA -1.607 53.191 54.840 -0.070 0.000 0.869 143 L CB 0.652 42.592 42.059 -0.198 0.000 1.130 143 L HN -0.082 nan 8.230 nan 0.000 0.474 144 P HA 0.028 nan 4.420 nan 0.000 0.264 144 P C -0.926 176.472 177.300 0.163 0.000 1.236 144 P CA 0.144 63.290 63.100 0.078 0.000 0.811 144 P CB 0.496 32.235 31.700 0.066 0.000 0.840 145 S N 1.754 117.524 115.700 0.116 0.000 2.661 145 S HA 0.852 5.322 4.470 -0.000 0.000 0.285 145 S C -0.698 173.836 174.600 -0.110 0.000 1.138 145 S CA -0.674 57.557 58.200 0.052 0.000 0.855 145 S CB 1.696 64.824 63.200 -0.120 0.000 1.136 145 S HN 0.204 nan 8.310 nan 0.000 0.484 146 T N 1.337 115.681 114.554 -0.349 0.000 2.956 146 T HA 0.603 4.953 4.350 -0.000 0.000 0.312 146 T C -1.800 172.561 174.700 -0.566 0.000 1.151 146 T CA -0.421 61.513 62.100 -0.276 0.000 1.024 146 T CB 0.709 69.631 68.868 0.090 0.000 1.140 146 T HN 0.497 nan 8.240 nan 0.000 0.473 147 F N 2.090 122.222 119.950 0.303 0.000 2.445 147 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 147 F C 0.360 176.341 175.800 0.302 0.000 1.125 147 F CA -1.229 56.966 58.000 0.325 0.000 0.983 147 F CB 1.225 40.485 39.000 0.432 0.000 1.198 147 F HN 0.356 nan 8.300 nan 0.000 0.436 148 V N 0.804 120.888 119.914 0.283 0.000 2.465 148 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 148 V C -1.062 175.150 176.094 0.198 0.000 1.045 148 V CA -0.840 61.560 62.300 0.168 0.000 0.938 148 V CB 0.754 32.568 31.823 -0.014 0.000 0.986 148 V HN 0.673 nan 8.190 nan 0.000 0.467 149 Y N 3.232 123.441 120.300 -0.151 0.000 2.334 149 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 149 Y C 0.787 176.605 175.900 -0.136 0.000 0.960 149 Y CA -0.622 57.337 58.100 -0.234 0.000 1.164 149 Y CB 1.746 39.792 38.460 -0.689 0.000 1.155 149 Y HN 0.989 nan 8.280 nan 0.000 0.478 150 A N 3.049 125.966 122.820 0.161 0.000 2.409 150 A HA 0.563 4.883 4.320 -0.000 0.000 0.262 150 A C 0.687 178.412 177.584 0.235 0.000 1.113 150 A CA 0.083 52.220 52.037 0.166 0.000 0.790 150 A CB 0.022 19.067 19.000 0.075 0.000 1.046 150 A HN 0.866 nan 8.150 nan 0.000 0.496 151 G N 0.824 109.655 108.800 0.051 0.000 2.580 151 G HA2 0.480 4.440 3.960 -0.000 0.000 0.278 151 G HA3 0.480 4.440 3.960 -0.000 0.000 0.278 151 G C 0.042 174.633 174.900 -0.516 0.000 1.212 151 G CA -0.901 43.991 45.100 -0.347 0.000 0.939 151 G HN 0.770 nan 8.290 nan 0.000 0.513 152 I N 0.476 120.501 120.570 -0.909 0.000 2.668 152 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 152 I C -0.240 175.677 176.117 -0.335 0.000 1.168 152 I CA -0.312 60.506 61.300 -0.803 0.000 1.424 152 I CB 0.154 37.400 38.000 -1.256 0.000 1.377 152 I HN 0.236 nan 8.210 nan 0.000 0.560 153 Y N 5.908 126.055 120.300 -0.255 0.000 2.610 153 Y HA -0.026 4.524 4.550 -0.000 0.000 0.332 153 Y C 1.530 177.326 175.900 -0.173 0.000 1.201 153 Y CA -0.208 57.795 58.100 -0.162 0.000 1.465 153 Y CB -0.200 38.162 38.460 -0.163 0.000 1.283 153 Y HN 0.510 nan 8.280 nan 0.000 0.563 154 N N 2.007 120.703 118.700 -0.007 0.000 2.188 154 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 154 N C 1.115 176.311 175.510 -0.524 0.000 1.018 154 N CA 1.189 54.056 53.050 -0.304 0.000 0.858 154 N CB -0.222 37.893 38.487 -0.619 0.000 0.989 154 N HN 0.696 nan 8.380 nan 0.000 0.426 155 N N 0.673 119.142 118.700 -0.384 0.000 2.421 155 N HA 0.005 4.745 4.740 -0.000 0.000 0.201 155 N C 0.303 175.867 175.510 0.090 0.000 1.198 155 N CA 0.070 53.085 53.050 -0.059 0.000 0.838 155 N CB -0.177 38.346 38.487 0.061 0.000 1.011 155 N HN 0.073 nan 8.380 nan 0.000 0.463 156 N N 0.482 119.135 118.700 -0.079 0.000 2.300 156 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 156 N C -0.161 175.385 175.510 0.060 0.000 1.016 156 N CA 0.292 53.280 53.050 -0.103 0.000 0.876 156 N CB -0.227 37.911 38.487 -0.583 0.000 0.979 156 N HN 0.158 nan 8.380 nan 0.000 0.432 157 F N 1.064 121.118 119.950 0.173 0.000 2.602 157 F HA 0.089 4.616 4.527 -0.000 0.000 0.367 157 F C 1.337 177.455 175.800 0.530 0.000 1.126 157 F CA 0.492 58.646 58.000 0.256 0.000 1.321 157 F CB 0.427 39.460 39.000 0.056 0.000 1.094 157 F HN -0.237 nan 8.300 nan 0.000 0.594 158 T N 0.155 115.131 114.554 0.702 0.000 2.893 158 T HA 0.284 4.634 4.350 -0.000 0.000 0.337 158 T C 0.392 175.367 174.700 0.459 0.000 1.587 158 T CA -0.136 62.303 62.100 0.565 0.000 1.066 158 T CB 0.859 70.001 68.868 0.457 0.000 1.414 158 T HN 0.596 nan 8.240 nan 0.000 0.488 159 S N 2.810 118.741 115.700 0.385 0.000 2.527 159 S HA 0.269 4.739 4.470 -0.000 0.000 0.222 159 S C 0.907 175.624 174.600 0.195 0.000 0.985 159 S CA -0.195 58.203 58.200 0.329 0.000 0.921 159 S CB -0.631 62.807 63.200 0.398 0.000 0.772 159 S HN 0.632 nan 8.310 nan 0.000 0.529 160 L N 2.845 124.157 121.223 0.149 0.000 2.461 160 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 160 L C -1.643 175.162 176.870 -0.108 0.000 1.197 160 L CA -1.715 53.096 54.840 -0.049 0.000 0.836 160 L CB -0.065 41.876 42.059 -0.196 0.000 1.105 160 L HN 0.053 nan 8.230 nan 0.000 0.477 161 P HA -0.080 nan 4.420 nan 0.000 0.271 161 P C -0.924 176.325 177.300 -0.084 0.000 1.601 161 P CA 0.306 63.338 63.100 -0.112 0.000 0.856 161 P CB -0.399 31.241 31.700 -0.101 0.000 1.820 162 Y N 2.107 122.498 120.300 0.152 0.000 2.310 162 Y HA 0.309 4.859 4.550 -0.000 0.000 0.326 162 Y C -1.341 174.659 175.900 0.167 0.000 1.151 162 Y CA -3.346 54.859 58.100 0.176 0.000 1.195 162 Y CB -0.077 38.514 38.460 0.217 0.000 1.210 162 Y HN 0.110 nan 8.280 nan 0.000 0.483 163 P HA -0.034 nan 4.420 nan 0.000 0.267 163 P C 0.601 177.969 177.300 0.113 0.000 1.200 163 P CA 0.051 63.227 63.100 0.127 0.000 0.772 163 P CB 1.308 32.962 31.700 -0.078 0.000 0.855 164 L N 1.647 122.859 121.223 -0.017 0.000 4.596 164 L HA -0.277 4.063 4.340 -0.000 0.000 0.380 164 L C 0.303 177.030 176.870 -0.238 0.000 0.745 164 L CA 2.045 56.760 54.840 -0.209 0.000 2.543 164 L CB -1.998 39.786 42.059 -0.458 0.000 0.940 164 L HN 0.381 nan 8.230 nan 0.000 0.663 165 F N 0.760 120.906 119.950 0.326 0.000 2.908 165 F HA 0.431 4.958 4.527 -0.000 0.000 0.328 165 F C 1.076 176.996 175.800 0.200 0.000 1.211 165 F CA 0.007 58.090 58.000 0.137 0.000 1.291 165 F CB -0.029 38.793 39.000 -0.296 0.000 0.962 165 F HN 0.254 nan 8.300 nan 0.000 0.505 166 Q N 1.864 121.902 119.800 0.397 0.000 2.323 166 Q HA 0.201 4.541 4.340 -0.000 0.000 0.257 166 Q C 0.109 176.278 176.000 0.281 0.000 1.022 166 Q CA -0.514 55.489 55.803 0.334 0.000 0.919 166 Q CB 0.759 29.639 28.738 0.237 0.000 1.220 166 Q HN 0.260 nan 8.270 nan 0.000 0.427 167 M N 4.824 124.552 119.600 0.215 0.000 3.422 167 M HA 0.140 4.620 4.480 -0.000 0.000 0.248 167 M C -0.620 175.787 176.300 0.179 0.000 1.433 167 M CA -0.014 55.246 55.300 -0.066 0.000 1.592 167 M CB -0.126 32.112 32.600 -0.602 0.000 1.078 167 M HN 0.607 nan 8.290 nan 0.000 0.578 168 E N 1.978 122.308 120.200 0.217 0.000 2.415 168 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 168 E C -1.185 175.567 176.600 0.253 0.000 0.995 168 E CA -0.232 56.290 56.400 0.204 0.000 0.915 168 E CB 0.597 30.316 29.700 0.031 0.000 0.951 168 E HN 0.633 nan 8.360 nan 0.000 0.449 169 L N 6.366 127.621 121.223 0.055 0.000 2.261 169 L HA 0.221 4.561 4.340 -0.000 0.000 0.289 169 L C -0.463 176.232 176.870 -0.291 0.000 1.059 169 L CA -0.372 54.174 54.840 -0.490 0.000 0.816 169 L CB 0.764 42.469 42.059 -0.591 0.000 1.191 169 L HN 0.607 nan 8.230 nan 0.000 0.431 170 M N 5.748 125.173 119.600 -0.293 0.000 2.103 170 M HA 0.288 4.768 4.480 -0.000 0.000 0.291 170 M C -1.173 175.032 176.300 -0.158 0.000 1.216 170 M CA -2.240 52.960 55.300 -0.166 0.000 1.132 170 M CB -0.714 31.813 32.600 -0.121 0.000 1.396 170 M HN 0.311 nan 8.290 nan 0.000 0.479 171 P HA -0.150 nan 4.420 nan 0.000 0.218 171 P C 0.360 177.611 177.300 -0.082 0.000 1.148 171 P CA 1.272 64.328 63.100 -0.074 0.000 0.822 171 P CB -0.061 31.611 31.700 -0.046 0.000 0.784 172 D N -1.419 118.926 120.400 -0.092 0.000 2.323 172 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 172 D C 1.300 177.528 176.300 -0.119 0.000 1.129 172 D CA 0.401 54.351 54.000 -0.084 0.000 0.865 172 D CB -1.214 39.548 40.800 -0.062 0.000 0.913 172 D HN 0.196 nan 8.370 nan 0.000 0.517 173 G N -0.535 108.155 108.800 -0.182 0.000 2.155 173 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 173 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 173 G C 0.423 175.105 174.900 -0.363 0.000 0.983 173 G CA 0.719 45.669 45.100 -0.251 0.000 0.676 173 G HN 0.516 nan 8.290 nan 0.000 0.528 174 T N -0.324 114.030 114.554 -0.333 0.000 2.912 174 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 174 T C -0.510 173.918 174.700 -0.454 0.000 0.989 174 T CA -0.133 61.802 62.100 -0.275 0.000 0.995 174 T CB 1.110 69.913 68.868 -0.108 0.000 1.077 174 T HN 0.154 nan 8.240 nan 0.000 0.531 175 F N 0.993 120.882 119.950 -0.103 0.000 2.546 175 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 175 F C 0.494 176.261 175.800 -0.055 0.000 1.076 175 F CA -0.872 57.055 58.000 -0.122 0.000 0.928 175 F CB 1.830 40.718 39.000 -0.188 0.000 1.189 175 F HN 0.408 nan 8.300 nan 0.000 0.465 176 E N 1.744 122.056 120.200 0.187 0.000 2.263 176 E HA 0.152 4.502 4.350 -0.000 0.000 0.268 176 E C -2.031 174.688 176.600 0.199 0.000 0.884 176 E CA -0.752 55.745 56.400 0.162 0.000 0.766 176 E CB 1.786 31.545 29.700 0.098 0.000 1.196 176 E HN 0.574 nan 8.360 nan 0.000 0.416 177 W N 5.525 126.881 121.300 0.093 0.000 2.318 177 W HA 0.326 4.986 4.660 -0.000 0.000 0.315 177 W C -1.208 175.420 176.519 0.182 0.000 1.033 177 W CA -0.648 56.784 57.345 0.144 0.000 1.275 177 W CB 0.232 29.838 29.460 0.243 0.000 1.250 177 W HN 0.541 nan 8.180 nan 0.000 0.421 178 H N 4.687 123.767 119.070 0.017 0.000 2.459 178 H HA 0.793 5.349 4.556 -0.000 0.000 0.332 178 H C -0.229 174.882 175.328 -0.362 0.000 1.094 178 H CA -0.792 55.056 56.048 -0.333 0.000 1.224 178 H CB 1.614 31.285 29.762 -0.152 0.000 1.449 178 H HN 0.492 nan 8.280 nan 0.000 0.484 179 A N 3.758 126.310 122.820 -0.446 0.000 2.601 179 A HA 0.287 4.607 4.320 -0.000 0.000 0.291 179 A C -2.452 174.960 177.584 -0.286 0.000 1.075 179 A CA -1.259 50.611 52.037 -0.278 0.000 0.671 179 A CB 1.214 20.138 19.000 -0.126 0.000 1.277 179 A HN 0.480 nan 8.150 nan 0.000 0.417 180 P HA 0.123 nan 4.420 nan 0.000 0.236 180 P C 0.108 177.279 177.300 -0.214 0.000 1.177 180 P CA 0.441 63.347 63.100 -0.323 0.000 0.773 180 P CB -0.146 31.331 31.700 -0.371 0.000 0.878 181 F N 1.620 121.596 119.950 0.043 0.000 2.518 181 F HA 0.081 4.608 4.527 -0.000 0.000 0.359 181 F C 1.427 177.283 175.800 0.093 0.000 1.118 181 F CA -0.251 57.793 58.000 0.074 0.000 1.287 181 F CB -0.286 38.722 39.000 0.013 0.000 1.132 181 F HN -0.145 nan 8.300 nan 0.000 0.587 182 D N 5.267 125.821 120.400 0.257 0.000 2.450 182 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 182 D C -1.347 175.011 176.300 0.097 0.000 1.162 182 D CA -1.286 52.810 54.000 0.160 0.000 0.879 182 D CB 1.377 42.248 40.800 0.117 0.000 1.163 182 D HN 0.223 nan 8.370 nan 0.000 0.472 183 P HA -0.145 nan 4.420 nan 0.000 0.218 183 P C 0.324 177.578 177.300 -0.076 0.000 1.148 183 P CA 1.144 64.190 63.100 -0.091 0.000 0.822 183 P CB 0.449 32.247 31.700 0.163 0.000 0.784 184 D N -0.748 119.657 120.400 0.008 0.000 2.367 184 D HA 0.137 4.777 4.640 -0.000 0.000 0.207 184 D C 1.045 177.363 176.300 0.032 0.000 1.034 184 D CA 0.010 54.022 54.000 0.020 0.000 0.861 184 D CB 0.384 41.205 40.800 0.035 0.000 0.943 184 D HN 0.281 nan 8.370 nan 0.000 0.515 185 I N 2.788 123.382 120.570 0.041 0.000 2.471 185 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 185 I C -2.245 173.899 176.117 0.045 0.000 1.079 185 I CA -1.725 59.608 61.300 0.055 0.000 1.398 185 I CB 0.946 38.996 38.000 0.083 0.000 1.403 185 I HN -0.406 nan 8.210 nan 0.000 0.530 186 P HA 0.240 nan 4.420 nan 0.000 0.276 186 P C -0.819 176.469 177.300 -0.020 0.000 1.235 186 P CA -0.008 63.120 63.100 0.046 0.000 0.772 186 P CB 0.643 32.370 31.700 0.046 0.000 0.871 187 L N 5.370 126.549 121.223 -0.073 0.000 2.322 187 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 187 L C -2.202 174.329 176.870 -0.565 0.000 1.012 187 L CA -2.469 52.124 54.840 -0.411 0.000 0.815 187 L CB 2.345 43.986 42.059 -0.698 0.000 1.295 187 L HN 0.206 nan 8.230 nan 0.000 0.438 188 P HA 0.170 nan 4.420 nan 0.000 0.297 188 P C -1.691 175.078 177.300 -0.884 0.000 1.331 188 P CA -0.405 62.304 63.100 -0.652 0.000 0.803 188 P CB 0.465 31.806 31.700 -0.598 0.000 0.929 189 W N 4.069 125.222 121.300 -0.245 0.000 2.647 189 W HA 0.635 5.295 4.660 -0.000 0.000 0.353 189 W C -0.437 176.036 176.519 -0.078 0.000 1.080 189 W CA -0.735 56.493 57.345 -0.195 0.000 1.208 189 W CB 1.541 30.927 29.460 -0.124 0.000 1.396 189 W HN 0.159 nan 8.180 nan 0.000 0.573 190 L N 2.126 123.490 121.223 0.235 0.000 2.482 190 L HA 0.397 4.737 4.340 -0.000 0.000 0.263 190 L C -1.295 175.711 176.870 0.227 0.000 0.957 190 L CA -0.549 54.449 54.840 0.264 0.000 0.836 190 L CB 1.930 44.139 42.059 0.249 0.000 1.324 190 L HN 0.355 nan 8.230 nan 0.000 0.406 191 D N 3.641 124.151 120.400 0.184 0.000 2.456 191 D HA 0.406 5.046 4.640 -0.000 0.000 0.219 191 D C 0.921 177.271 176.300 0.083 0.000 1.126 191 D CA 0.597 54.645 54.000 0.080 0.000 0.890 191 D CB 1.859 42.698 40.800 0.064 0.000 1.025 191 D HN 0.802 nan 8.370 nan 0.000 0.511 192 A N 4.083 126.897 122.820 -0.010 0.000 1.859 192 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 192 A C 1.919 179.461 177.584 -0.069 0.000 1.209 192 A CA 1.766 53.729 52.037 -0.123 0.000 0.639 192 A CB -0.465 18.192 19.000 -0.572 0.000 0.835 192 A HN 0.694 nan 8.150 nan 0.000 0.450 193 E N -1.868 118.298 120.200 -0.057 0.000 2.110 193 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 193 E C 2.005 178.620 176.600 0.025 0.000 0.988 193 E CA 1.222 57.612 56.400 -0.017 0.000 0.804 193 E CB -0.249 29.457 29.700 0.010 0.000 0.745 193 E HN 0.793 nan 8.360 nan 0.000 0.458 194 H N -0.342 118.720 119.070 -0.013 0.000 2.482 194 H HA 0.008 4.564 4.556 -0.000 0.000 0.286 194 H C 0.621 175.946 175.328 -0.005 0.000 1.017 194 H CA 1.314 57.368 56.048 0.011 0.000 1.322 194 H CB 0.637 30.433 29.762 0.058 0.000 1.426 194 H HN 0.216 nan 8.280 nan 0.000 0.546 195 D N -0.518 119.960 120.400 0.129 0.000 2.498 195 D HA 0.048 4.688 4.640 -0.000 0.000 0.223 195 D C 2.070 178.357 176.300 -0.021 0.000 1.125 195 D CA 0.062 54.078 54.000 0.026 0.000 0.835 195 D CB 0.751 41.498 40.800 -0.087 0.000 1.086 195 D HN 0.138 nan 8.370 nan 0.000 0.510 196 V N 1.336 121.241 119.914 -0.016 0.000 2.307 196 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 196 V C 2.592 178.563 176.094 -0.206 0.000 1.045 196 V CA 2.249 64.516 62.300 -0.054 0.000 1.024 196 V CB -0.848 30.957 31.823 -0.030 0.000 0.651 196 V HN 0.218 nan 8.190 nan 0.000 0.449 197 G N 1.362 110.030 108.800 -0.221 0.000 2.587 197 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 197 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 197 G C 0.010 174.693 174.900 -0.361 0.000 1.240 197 G CA 1.347 46.287 45.100 -0.268 0.000 0.794 197 G HN 0.533 nan 8.290 nan 0.000 0.580 198 P HA -0.114 nan 4.420 nan 0.000 0.216 198 P C 2.020 179.019 177.300 -0.502 0.000 1.150 198 P CA 2.163 64.810 63.100 -0.755 0.000 0.843 198 P CB -0.224 30.457 31.700 -1.698 0.000 0.787 199 A N 0.104 122.720 122.820 -0.341 0.000 1.873 199 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 199 A C 2.436 179.861 177.584 -0.265 0.000 1.186 199 A CA 1.333 53.310 52.037 -0.100 0.000 0.616 199 A CB -1.560 17.506 19.000 0.109 0.000 0.823 199 A HN 0.108 nan 8.150 nan 0.000 0.442 200 L N -0.576 120.413 121.223 -0.390 0.000 2.083 200 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 200 L C 2.588 179.171 176.870 -0.479 0.000 1.083 200 L CA 0.901 55.383 54.840 -0.596 0.000 0.752 200 L CB -0.576 41.014 42.059 -0.781 0.000 0.899 200 L HN 0.380 nan 8.230 nan 0.000 0.433 201 L N -0.672 120.394 121.223 -0.262 0.000 2.042 201 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 201 L C 2.855 179.712 176.870 -0.021 0.000 1.076 201 L CA 1.239 56.032 54.840 -0.078 0.000 0.749 201 L CB -0.420 41.586 42.059 -0.089 0.000 0.893 201 L HN 0.391 nan 8.230 nan 0.000 0.432 202 Q N -0.028 119.732 119.800 -0.066 0.000 2.124 202 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 202 Q C 2.188 178.210 176.000 0.036 0.000 0.977 202 Q CA 1.493 57.315 55.803 0.031 0.000 0.850 202 Q CB -0.167 28.614 28.738 0.071 0.000 0.901 202 Q HN 0.563 nan 8.270 nan 0.000 0.429 203 I N -0.655 119.809 120.570 -0.177 0.000 2.226 203 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 203 I C 1.993 178.132 176.117 0.036 0.000 1.100 203 I CA 1.044 62.173 61.300 -0.286 0.000 1.374 203 I CB -0.393 37.198 38.000 -0.682 0.000 1.057 203 I HN 0.100 nan 8.210 nan 0.000 0.413 204 F N 0.977 120.910 119.950 -0.029 0.000 2.146 204 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 204 F C 2.670 178.569 175.800 0.164 0.000 1.096 204 F CA 0.955 58.990 58.000 0.058 0.000 1.275 204 F CB -0.132 38.817 39.000 -0.086 0.000 1.008 204 F HN -0.108 nan 8.300 nan 0.000 0.480 205 K N 0.298 120.885 120.400 0.311 0.000 2.057 205 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 205 K C 1.473 178.214 176.600 0.235 0.000 1.049 205 K CA 1.718 58.146 56.287 0.236 0.000 0.931 205 K CB -0.182 32.426 32.500 0.180 0.000 0.714 205 K HN 0.113 nan 8.250 nan 0.000 0.440 206 D N -0.382 120.193 120.400 0.292 0.000 2.178 206 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 206 D C 0.903 177.340 176.300 0.228 0.000 0.980 206 D CA 1.236 55.405 54.000 0.282 0.000 0.842 206 D CB -0.143 40.955 40.800 0.497 0.000 0.948 206 D HN 0.426 nan 8.370 nan 0.000 0.472 207 G N 0.046 109.055 108.800 0.348 0.000 2.746 207 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.685 207 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.685 207 G C -1.958 172.927 174.900 -0.024 0.000 1.350 207 G CA -0.224 44.999 45.100 0.205 0.000 0.837 207 G HN -0.014 nan 8.290 nan 0.000 0.564 208 P HA -0.044 nan 4.420 nan 0.000 0.223 208 P C 1.110 178.323 177.300 -0.144 0.000 1.151 208 P CA 1.060 63.932 63.100 -0.380 0.000 0.787 208 P CB 0.207 31.705 31.700 -0.337 0.000 0.788 209 Q N -0.214 119.521 119.800 -0.110 0.000 2.431 209 Q HA 0.002 4.342 4.340 -0.000 0.000 0.210 209 Q C 1.635 177.538 176.000 -0.160 0.000 0.958 209 Q CA 0.675 56.422 55.803 -0.093 0.000 0.957 209 Q CB 0.167 28.866 28.738 -0.065 0.000 1.007 209 Q HN 0.407 nan 8.270 nan 0.000 0.511 210 K N -2.030 118.207 120.400 -0.271 0.000 2.585 210 K HA 0.048 4.368 4.320 -0.000 0.000 0.210 210 K C 0.520 176.521 176.600 -0.998 0.000 1.504 210 K CA -0.001 55.916 56.287 -0.617 0.000 1.029 210 K CB 0.492 32.541 32.500 -0.753 0.000 1.332 210 K HN 0.059 nan 8.250 nan 0.000 0.569 211 W N 1.303 122.475 121.300 -0.213 0.000 2.725 211 W HA 0.313 4.973 4.660 -0.000 0.000 0.336 211 W C 0.096 176.667 176.519 0.087 0.000 1.012 211 W CA -0.843 56.344 57.345 -0.263 0.000 1.566 211 W CB 0.393 29.818 29.460 -0.058 0.000 1.068 211 W HN -0.031 nan 8.180 nan 0.000 0.546 212 N N 0.855 119.692 118.700 0.228 0.000 2.357 212 N HA 0.202 4.942 4.740 -0.000 0.000 0.257 212 N C 1.240 176.955 175.510 0.342 0.000 1.250 212 N CA 2.280 55.454 53.050 0.206 0.000 0.862 212 N CB 0.604 39.140 38.487 0.081 0.000 1.066 212 N HN 0.272 nan 8.380 nan 0.000 0.468 213 G N 1.556 110.526 108.800 0.282 0.000 2.175 213 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 213 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 213 G C -0.141 174.957 174.900 0.329 0.000 0.979 213 G CA 0.336 45.621 45.100 0.308 0.000 0.663 213 G HN 0.789 nan 8.290 nan 0.000 0.533 214 H N -0.060 119.194 119.070 0.307 0.000 2.482 214 H HA 0.518 5.074 4.556 -0.000 0.000 0.344 214 H C 0.464 176.026 175.328 0.390 0.000 1.151 214 H CA -0.409 55.842 56.048 0.338 0.000 1.300 214 H CB 0.907 30.949 29.762 0.467 0.000 1.494 214 H HN 0.209 nan 8.280 nan 0.000 0.542 215 R N 2.059 122.815 120.500 0.426 0.000 2.387 215 R HA 0.460 4.800 4.340 -0.000 0.000 0.314 215 R C -0.577 175.952 176.300 0.381 0.000 0.958 215 R CA -0.527 55.810 56.100 0.396 0.000 0.846 215 R CB 1.461 31.806 30.300 0.075 0.000 1.147 215 R HN 0.439 nan 8.270 nan 0.000 0.447 216 I N 2.126 122.879 120.570 0.305 0.000 2.418 216 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 216 I C -0.009 175.989 176.117 -0.199 0.000 1.008 216 I CA -0.827 60.511 61.300 0.062 0.000 1.104 216 I CB 2.049 39.938 38.000 -0.185 0.000 1.264 216 I HN 0.671 nan 8.210 nan 0.000 0.438 217 A N 7.663 130.104 122.820 -0.631 0.000 2.410 217 A HA 0.257 4.577 4.320 -0.000 0.000 0.292 217 A C 0.137 177.390 177.584 -0.553 0.000 1.232 217 A CA -0.141 51.250 52.037 -1.078 0.000 0.893 217 A CB -0.017 18.068 19.000 -1.525 0.000 1.131 217 A HN 0.785 nan 8.150 nan 0.000 0.530 218 L N 4.049 125.057 121.223 -0.359 0.000 2.391 218 L HA 0.200 4.540 4.340 -0.000 0.000 0.249 218 L C 0.313 177.054 176.870 -0.216 0.000 1.308 218 L CA 0.278 54.954 54.840 -0.274 0.000 1.209 218 L CB -0.380 41.620 42.059 -0.098 0.000 1.401 218 L HN 0.749 nan 8.230 nan 0.000 0.416 219 T N 0.083 114.399 114.554 -0.397 0.000 2.971 219 T HA 0.372 4.722 4.350 -0.000 0.000 0.304 219 T C 0.077 174.491 174.700 -0.476 0.000 1.038 219 T CA -0.364 61.584 62.100 -0.253 0.000 1.007 219 T CB 0.843 69.622 68.868 -0.149 0.000 1.055 219 T HN 0.254 nan 8.240 nan 0.000 0.451 220 F N 2.679 122.493 119.950 -0.226 0.000 2.678 220 F HA 0.384 4.911 4.527 -0.000 0.000 0.305 220 F C 1.067 176.471 175.800 -0.660 0.000 1.090 220 F CA -0.494 57.188 58.000 -0.530 0.000 1.272 220 F CB 0.615 39.268 39.000 -0.578 0.000 1.060 220 F HN 0.717 nan 8.300 nan 0.000 0.576 221 E N -0.516 119.585 120.200 -0.166 0.000 2.431 221 E HA 0.287 4.637 4.350 -0.000 0.000 0.287 221 E C -1.255 175.382 176.600 0.061 0.000 1.032 221 E CA -0.921 55.421 56.400 -0.097 0.000 0.839 221 E CB 1.241 30.930 29.700 -0.017 0.000 1.218 221 E HN -0.042 nan 8.360 nan 0.000 0.424 222 T N 1.707 116.296 114.554 0.058 0.000 2.791 222 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 222 T C -0.266 174.539 174.700 0.176 0.000 0.999 222 T CA -0.675 61.490 62.100 0.109 0.000 0.952 222 T CB 0.312 69.187 68.868 0.011 0.000 0.938 222 T HN 0.422 nan 8.240 nan 0.000 0.444 223 L N 2.843 124.279 121.223 0.355 0.000 2.381 223 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 223 L C 0.658 177.720 176.870 0.320 0.000 0.997 223 L CA -1.176 53.817 54.840 0.256 0.000 0.818 223 L CB 2.400 44.521 42.059 0.103 0.000 1.310 223 L HN 0.870 nan 8.230 nan 0.000 0.416 224 S N 0.853 116.650 115.700 0.162 0.000 2.632 224 S HA 0.368 4.838 4.470 -0.000 0.000 0.267 224 S C -2.064 172.602 174.600 0.110 0.000 1.276 224 S CA -1.089 57.176 58.200 0.109 0.000 0.998 224 S CB 1.254 64.477 63.200 0.038 0.000 0.953 224 S HN 0.403 nan 8.310 nan 0.000 0.547 225 P HA -0.112 nan 4.420 nan 0.000 0.216 225 P C 1.542 178.774 177.300 -0.114 0.000 1.153 225 P CA 0.767 63.767 63.100 -0.166 0.000 0.858 225 P CB -0.113 30.754 31.700 -1.387 0.000 0.789 226 V N -0.385 119.439 119.914 -0.150 0.000 2.343 226 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 226 V C 2.441 178.562 176.094 0.045 0.000 1.051 226 V CA 1.889 64.191 62.300 0.003 0.000 1.036 226 V CB -1.211 30.625 31.823 0.021 0.000 0.654 226 V HN 0.218 nan 8.190 nan 0.000 0.451 227 Q N -0.745 119.077 119.800 0.036 0.000 2.079 227 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 227 Q C 2.344 178.349 176.000 0.008 0.000 0.974 227 Q CA 1.613 57.434 55.803 0.029 0.000 0.840 227 Q CB -0.326 28.433 28.738 0.035 0.000 0.898 227 Q HN 0.543 nan 8.270 nan 0.000 0.430 228 V N 0.558 120.478 119.914 0.010 0.000 2.287 228 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 228 V C 2.366 178.460 176.094 -0.000 0.000 1.053 228 V CA 1.665 63.909 62.300 -0.092 0.000 1.027 228 V CB -0.628 31.102 31.823 -0.154 0.000 0.646 228 V HN 0.522 nan 8.190 nan 0.000 0.447 229 C N 0.160 119.496 119.300 0.060 0.000 2.429 229 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 229 C C 3.107 178.139 174.990 0.070 0.000 1.262 229 C CA 0.638 59.691 59.018 0.058 0.000 1.733 229 C CB -1.414 26.418 27.740 0.154 0.000 2.010 229 C HN 0.641 nan 8.230 nan 0.000 0.483 230 A N 0.679 123.531 122.820 0.053 0.000 1.908 230 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 230 A C 2.365 179.951 177.584 0.005 0.000 1.181 230 A CA 2.203 54.259 52.037 0.032 0.000 0.627 230 A CB -0.879 18.135 19.000 0.023 0.000 0.818 230 A HN 0.598 nan 8.150 nan 0.000 0.445 231 A N -1.471 121.336 122.820 -0.021 0.000 1.933 231 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 231 A C 1.913 179.388 177.584 -0.183 0.000 1.175 231 A CA 1.475 53.445 52.037 -0.111 0.000 0.628 231 A CB -0.663 18.229 19.000 -0.180 0.000 0.814 231 A HN 0.463 nan 8.150 nan 0.000 0.444 232 F N 1.022 120.815 119.950 -0.262 0.000 2.259 232 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 232 F C 2.937 178.627 175.800 -0.183 0.000 1.088 232 F CA 1.407 59.217 58.000 -0.316 0.000 1.358 232 F CB -0.351 38.341 39.000 -0.513 0.000 1.040 232 F HN 0.360 nan 8.300 nan 0.000 0.505 233 S N 0.409 116.147 115.700 0.063 0.000 2.353 233 S HA -0.287 4.183 4.470 -0.000 0.000 0.222 233 S C 2.170 176.781 174.600 0.018 0.000 1.035 233 S CA 1.313 59.545 58.200 0.053 0.000 1.025 233 S CB -0.647 62.583 63.200 0.050 0.000 0.902 233 S HN 0.266 nan 8.310 nan 0.000 0.440 234 R N 2.331 122.822 120.500 -0.015 0.000 2.091 234 R HA 0.091 4.431 4.340 -0.000 0.000 0.238 234 R C 2.334 178.604 176.300 -0.050 0.000 1.136 234 R CA 1.756 57.837 56.100 -0.032 0.000 0.959 234 R CB -1.254 29.017 30.300 -0.048 0.000 0.856 234 R HN 0.536 nan 8.270 nan 0.000 0.437 235 A N -0.158 122.602 122.820 -0.101 0.000 1.897 235 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 235 A C 2.017 179.580 177.584 -0.034 0.000 1.181 235 A CA 1.208 53.172 52.037 -0.121 0.000 0.620 235 A CB -0.266 18.573 19.000 -0.269 0.000 0.821 235 A HN 0.336 nan 8.150 nan 0.000 0.443 236 L N -1.071 120.160 121.223 0.013 0.000 2.592 236 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 236 L C 0.048 176.998 176.870 0.134 0.000 1.127 236 L CA 0.057 54.976 54.840 0.133 0.000 0.884 236 L CB -0.532 41.642 42.059 0.193 0.000 1.065 236 L HN 0.477 nan 8.230 nan 0.000 0.457 237 N N 1.346 120.093 118.700 0.078 0.000 2.756 237 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 237 N C -0.417 175.143 175.510 0.083 0.000 1.062 237 N CA 0.244 53.336 53.050 0.069 0.000 0.696 237 N CB -0.325 38.203 38.487 0.069 0.000 0.946 237 N HN 0.413 nan 8.380 nan 0.000 0.548 238 R N 0.134 120.690 120.500 0.094 0.000 2.799 238 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 238 R C -0.418 175.936 176.300 0.089 0.000 1.010 238 R CA -0.993 55.164 56.100 0.095 0.000 0.916 238 R CB 1.298 31.683 30.300 0.143 0.000 1.228 238 R HN 0.084 nan 8.270 nan 0.000 0.469 239 R N 1.054 121.592 120.500 0.063 0.000 2.370 239 R HA 0.248 4.588 4.340 -0.000 0.000 0.309 239 R C -1.200 175.156 176.300 0.094 0.000 1.059 239 R CA 0.110 56.245 56.100 0.059 0.000 0.981 239 R CB 0.509 30.827 30.300 0.031 0.000 0.972 239 R HN 0.331 nan 8.270 nan 0.000 0.437 240 V N 4.769 124.744 119.914 0.101 0.000 2.588 240 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 240 V C -0.427 175.739 176.094 0.120 0.000 1.042 240 V CA -0.574 61.798 62.300 0.121 0.000 0.877 240 V CB 1.902 33.773 31.823 0.081 0.000 0.996 240 V HN 1.016 nan 8.190 nan 0.000 0.425 241 T N 1.100 115.744 114.554 0.149 0.000 2.900 241 T HA 0.671 5.021 4.350 -0.000 0.000 0.295 241 T C -1.206 173.648 174.700 0.257 0.000 1.044 241 T CA -0.700 61.503 62.100 0.171 0.000 0.995 241 T CB 1.920 70.860 68.868 0.121 0.000 1.072 241 T HN 0.497 nan 8.240 nan 0.000 0.473 242 Y N 1.872 122.241 120.300 0.116 0.000 2.342 242 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 242 Y C -1.176 174.733 175.900 0.015 0.000 1.067 242 Y CA -1.035 57.123 58.100 0.095 0.000 1.128 242 Y CB 1.286 39.776 38.460 0.050 0.000 1.200 242 Y HN 0.653 nan 8.280 nan 0.000 0.464 243 V N 6.689 126.195 119.914 -0.680 0.000 2.443 243 V HA 0.227 4.347 4.120 -0.000 0.000 0.293 243 V C -0.543 174.974 176.094 -0.962 0.000 1.021 243 V CA -1.032 60.877 62.300 -0.651 0.000 0.848 243 V CB 1.408 32.851 31.823 -0.633 0.000 0.998 243 V HN 0.738 nan 8.190 nan 0.000 0.424 244 Q N 3.653 123.051 119.800 -0.671 0.000 2.293 244 Q HA 0.456 4.796 4.340 -0.000 0.000 0.263 244 Q C -0.685 175.113 176.000 -0.336 0.000 1.002 244 Q CA -0.176 55.357 55.803 -0.449 0.000 0.910 244 Q CB 1.527 30.200 28.738 -0.109 0.000 1.185 244 Q HN 0.790 nan 8.270 nan 0.000 0.401 245 V N 2.497 122.223 119.914 -0.313 0.000 2.628 245 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 245 V C -2.364 173.620 176.094 -0.184 0.000 1.045 245 V CA -2.044 60.115 62.300 -0.234 0.000 0.905 245 V CB 1.373 33.069 31.823 -0.212 0.000 0.997 245 V HN 0.635 nan 8.190 nan 0.000 0.436 246 P HA 0.045 nan 4.420 nan 0.000 0.221 246 P C 0.027 177.244 177.300 -0.139 0.000 1.150 246 P CA 1.238 64.258 63.100 -0.133 0.000 0.800 246 P CB 0.202 31.837 31.700 -0.109 0.000 0.787 247 K N -1.035 119.286 120.400 -0.133 0.000 2.385 247 K HA 0.443 4.763 4.320 -0.000 0.000 0.248 247 K C -1.012 175.509 176.600 -0.133 0.000 0.955 247 K CA -1.096 55.115 56.287 -0.128 0.000 0.816 247 K CB 2.572 35.013 32.500 -0.099 0.000 1.250 247 K HN -0.413 nan 8.250 nan 0.000 0.434 248 V N 3.004 122.831 119.914 -0.145 0.000 2.415 248 V HA 0.007 4.127 4.120 -0.000 0.000 0.267 248 V C 0.006 176.041 176.094 -0.099 0.000 1.042 248 V CA -0.162 62.053 62.300 -0.142 0.000 1.000 248 V CB 0.105 31.817 31.823 -0.185 0.000 1.015 248 V HN 0.669 nan 8.190 nan 0.000 0.478 249 E N 5.501 125.666 120.200 -0.058 0.000 2.415 249 E HA 0.085 4.435 4.350 -0.000 0.000 0.260 249 E C -0.486 176.094 176.600 -0.033 0.000 1.016 249 E CA -0.028 56.355 56.400 -0.028 0.000 0.924 249 E CB 0.469 30.178 29.700 0.014 0.000 0.961 249 E HN 0.397 nan 8.360 nan 0.000 0.459 250 I N 4.087 124.635 120.570 -0.037 0.000 2.479 250 I HA 0.063 4.233 4.170 -0.000 0.000 0.279 250 I C 0.816 176.932 176.117 -0.003 0.000 1.102 250 I CA -0.239 61.041 61.300 -0.034 0.000 1.196 250 I CB 0.423 38.387 38.000 -0.060 0.000 1.427 250 I HN 0.464 nan 8.210 nan 0.000 0.503 251 K N 2.418 122.827 120.400 0.014 0.000 2.515 251 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 251 K C 0.623 177.235 176.600 0.021 0.000 1.038 251 K CA 0.592 56.887 56.287 0.013 0.000 0.967 251 K CB 0.204 32.709 32.500 0.009 0.000 0.780 251 K HN 0.573 nan 8.250 nan 0.000 0.483 252 V N -2.974 116.966 119.914 0.044 0.000 3.182 252 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 252 V C -1.127 175.011 176.094 0.073 0.000 1.240 252 V CA -1.601 60.737 62.300 0.064 0.000 1.063 252 V CB 1.584 33.471 31.823 0.107 0.000 1.076 252 V HN -0.169 nan 8.190 nan 0.000 0.446 253 N N 2.178 120.927 118.700 0.081 0.000 2.411 253 N HA 0.644 5.384 4.740 -0.000 0.000 0.259 253 N C -0.342 175.234 175.510 0.111 0.000 1.103 253 N CA -0.116 52.980 53.050 0.076 0.000 0.954 253 N CB 0.393 38.919 38.487 0.065 0.000 1.085 253 N HN 0.874 nan 8.380 nan 0.000 0.485 254 I N -1.017 119.615 120.570 0.103 0.000 3.067 254 I HA 0.741 4.911 4.170 -0.000 0.000 0.312 254 I C -2.352 173.839 176.117 0.123 0.000 1.073 254 I CA -2.620 58.772 61.300 0.153 0.000 1.016 254 I CB 1.677 39.785 38.000 0.181 0.000 1.227 254 I HN 0.160 nan 8.210 nan 0.000 0.456 255 P HA 0.145 nan 4.420 nan 0.000 0.282 255 P C 0.787 178.153 177.300 0.109 0.000 1.262 255 P CA -0.357 62.806 63.100 0.105 0.000 0.773 255 P CB 1.558 33.313 31.700 0.091 0.000 0.879 256 V N 4.139 124.093 119.914 0.066 0.000 2.418 256 V HA -0.286 3.834 4.120 -0.000 0.000 0.258 256 V C 2.053 178.184 176.094 0.061 0.000 1.088 256 V CA 2.935 65.264 62.300 0.049 0.000 1.091 256 V CB -1.178 30.663 31.823 0.031 0.000 0.669 256 V HN 0.835 nan 8.190 nan 0.000 0.461 257 G N -2.166 106.680 108.800 0.076 0.000 2.442 257 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 257 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 257 G C 1.569 176.552 174.900 0.139 0.000 1.141 257 G CA 1.219 46.367 45.100 0.080 0.000 0.763 257 G HN 0.674 nan 8.290 nan 0.000 0.554 258 Y N 0.562 120.862 120.300 -0.000 0.000 2.314 258 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 258 Y C 3.057 178.949 175.900 -0.014 0.000 1.129 258 Y CA 0.910 59.010 58.100 -0.001 0.000 1.201 258 Y CB 0.079 38.551 38.460 0.019 0.000 0.999 258 Y HN 0.138 nan 8.280 nan 0.000 0.541 259 R N 0.745 121.256 120.500 0.017 0.000 2.073 259 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 259 R C 1.931 178.189 176.300 -0.071 0.000 1.134 259 R CA 2.076 58.123 56.100 -0.089 0.000 0.952 259 R CB -0.131 30.142 30.300 -0.044 0.000 0.850 259 R HN 0.464 nan 8.270 nan 0.000 0.433 260 E N -0.079 120.109 120.200 -0.021 0.000 2.077 260 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 260 E C 2.017 178.585 176.600 -0.053 0.000 0.989 260 E CA 1.396 57.779 56.400 -0.029 0.000 0.800 260 E CB -0.092 29.605 29.700 -0.006 0.000 0.746 260 E HN 0.285 nan 8.360 nan 0.000 0.452 261 Q N 1.293 121.076 119.800 -0.028 0.000 2.050 261 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 261 Q C 2.034 177.956 176.000 -0.129 0.000 0.980 261 Q CA 1.415 57.170 55.803 -0.080 0.000 0.840 261 Q CB -0.246 28.510 28.738 0.030 0.000 0.898 261 Q HN 0.295 nan 8.270 nan 0.000 0.424 262 L N 0.065 121.214 121.223 -0.123 0.000 2.083 262 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 262 L C 2.338 179.113 176.870 -0.159 0.000 1.083 262 L CA 1.616 56.346 54.840 -0.182 0.000 0.752 262 L CB -0.407 41.475 42.059 -0.295 0.000 0.899 262 L HN 0.330 nan 8.230 nan 0.000 0.433 263 E N 0.116 120.238 120.200 -0.130 0.000 2.077 263 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 263 E C 2.315 178.855 176.600 -0.100 0.000 0.989 263 E CA 1.134 57.471 56.400 -0.106 0.000 0.800 263 E CB -0.205 29.448 29.700 -0.078 0.000 0.746 263 E HN 0.505 nan 8.360 nan 0.000 0.452 264 A N 1.295 124.049 122.820 -0.111 0.000 1.877 264 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 264 A C 2.207 179.712 177.584 -0.131 0.000 1.186 264 A CA 1.171 53.137 52.037 -0.119 0.000 0.620 264 A CB -0.639 18.265 19.000 -0.160 0.000 0.822 264 A HN 0.152 nan 8.150 nan 0.000 0.443 265 I N -0.258 120.232 120.570 -0.132 0.000 2.208 265 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 265 I C 2.480 178.591 176.117 -0.009 0.000 1.097 265 I CA 1.731 63.038 61.300 0.013 0.000 1.363 265 I CB -0.523 37.439 38.000 -0.064 0.000 1.051 265 I HN 0.473 nan 8.210 nan 0.000 0.413 266 E N 0.317 120.445 120.200 -0.120 0.000 2.085 266 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 266 E C 2.267 178.800 176.600 -0.112 0.000 0.994 266 E CA 1.571 57.882 56.400 -0.147 0.000 0.801 266 E CB -0.168 29.447 29.700 -0.142 0.000 0.743 266 E HN 0.337 nan 8.360 nan 0.000 0.453 267 V N 0.987 120.854 119.914 -0.080 0.000 2.270 267 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 267 V C 2.378 178.490 176.094 0.030 0.000 1.043 267 V CA 1.381 63.665 62.300 -0.027 0.000 1.014 267 V CB -0.520 31.334 31.823 0.052 0.000 0.645 267 V HN 0.117 nan 8.190 nan 0.000 0.447 268 V N -0.602 119.241 119.914 -0.118 0.000 2.343 268 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 268 V C 2.097 177.809 176.094 -0.637 0.000 1.051 268 V CA 2.324 64.344 62.300 -0.467 0.000 1.036 268 V CB -0.632 30.664 31.823 -0.879 0.000 0.654 268 V HN 0.500 nan 8.190 nan 0.000 0.451 269 F N -0.095 119.751 119.950 -0.173 0.000 2.559 269 F HA 0.321 4.848 4.527 -0.000 0.000 0.286 269 F C 2.246 177.970 175.800 -0.127 0.000 1.108 269 F CA 0.783 58.722 58.000 -0.101 0.000 1.436 269 F CB -0.876 38.130 39.000 0.010 0.000 1.130 269 F HN 0.126 nan 8.300 nan 0.000 0.584 270 G N -0.086 108.693 108.800 -0.036 0.000 2.425 270 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.213 270 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.213 270 G C 1.476 176.309 174.900 -0.111 0.000 1.201 270 G CA 0.490 45.534 45.100 -0.094 0.000 0.799 270 G HN 0.269 nan 8.290 nan 0.000 0.534 271 E N -0.262 119.832 120.200 -0.176 0.000 2.014 271 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 271 E C 2.335 178.746 176.600 -0.315 0.000 0.980 271 E CA 0.705 56.932 56.400 -0.288 0.000 0.807 271 E CB -0.116 29.307 29.700 -0.462 0.000 0.770 271 E HN 0.425 nan 8.360 nan 0.000 0.451 272 H N 0.487 119.489 119.070 -0.113 0.000 2.502 272 H HA 0.113 4.669 4.556 -0.000 0.000 0.283 272 H C 0.313 175.533 175.328 -0.179 0.000 1.015 272 H CA 0.659 56.629 56.048 -0.130 0.000 1.298 272 H CB 0.218 29.829 29.762 -0.251 0.000 1.411 272 H HN 0.080 nan 8.280 nan 0.000 0.556 273 K N 0.103 120.446 120.400 -0.094 0.000 3.077 273 K HA -0.134 4.186 4.320 -0.000 0.000 0.264 273 K C -0.019 176.487 176.600 -0.157 0.000 1.008 273 K CA 0.203 56.459 56.287 -0.052 0.000 0.740 273 K CB -1.278 31.233 32.500 0.019 0.000 1.273 273 K HN 0.318 nan 8.250 nan 0.000 0.477 274 A N 0.835 123.363 122.820 -0.485 0.000 2.286 274 A HA 0.532 4.852 4.320 -0.000 0.000 0.286 274 A C -2.099 175.274 177.584 -0.353 0.000 1.097 274 A CA -1.259 50.330 52.037 -0.746 0.000 0.821 274 A CB 0.308 18.142 19.000 -1.943 0.000 1.076 274 A HN -0.021 nan 8.150 nan 0.000 0.490 275 P HA 0.031 nan 4.420 nan 0.000 0.268 275 P C 0.106 177.583 177.300 0.296 0.000 1.208 275 P CA 0.228 63.394 63.100 0.110 0.000 0.777 275 P CB 0.255 32.026 31.700 0.117 0.000 0.875 276 Y N 2.026 122.478 120.300 0.253 0.000 2.133 276 Y HA -0.013 4.536 4.550 -0.000 0.000 0.287 276 Y C 0.610 176.571 175.900 0.101 0.000 1.134 276 Y CA 1.506 59.767 58.100 0.269 0.000 1.133 276 Y CB 0.010 38.276 38.460 -0.323 0.000 0.987 276 Y HN 0.157 nan 8.280 nan 0.000 0.502 277 F N 2.718 122.821 119.950 0.254 0.000 2.300 277 F HA 0.339 4.866 4.527 -0.000 0.000 0.364 277 F C -2.022 173.768 175.800 -0.017 0.000 1.090 277 F CA -3.779 54.275 58.000 0.091 0.000 1.200 277 F CB 0.513 39.593 39.000 0.134 0.000 1.493 277 F HN 0.018 nan 8.300 nan 0.000 0.518 278 P HA 0.085 nan 4.420 nan 0.000 0.254 278 P C -0.396 176.631 177.300 -0.455 0.000 1.631 278 P CA 0.259 63.262 63.100 -0.161 0.000 0.861 278 P CB 0.149 31.786 31.700 -0.105 0.000 1.663 279 L N 0.886 121.909 121.223 -0.333 0.000 2.322 279 L HA 0.394 4.734 4.340 -0.000 0.000 0.279 279 L C -1.208 175.508 176.870 -0.257 0.000 1.036 279 L CA -2.308 52.266 54.840 -0.443 0.000 0.807 279 L CB 0.939 42.669 42.059 -0.549 0.000 1.226 279 L HN -0.211 nan 8.230 nan 0.000 0.433 280 P HA -0.257 nan 4.420 nan 0.000 0.216 280 P C 1.117 178.326 177.300 -0.152 0.000 1.167 280 P CA 1.522 64.547 63.100 -0.124 0.000 0.914 280 P CB 0.099 31.741 31.700 -0.097 0.000 0.793 281 E N -0.556 119.466 120.200 -0.298 0.000 2.265 281 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 281 E C 1.315 177.829 176.600 -0.143 0.000 0.996 281 E CA 1.236 57.456 56.400 -0.299 0.000 0.832 281 E CB -1.132 28.274 29.700 -0.490 0.000 0.756 281 E HN 0.401 nan 8.360 nan 0.000 0.491 282 F N 1.046 120.913 119.950 -0.137 0.000 2.639 282 F HA 0.259 4.786 4.527 -0.000 0.000 0.300 282 F C 0.800 176.587 175.800 -0.023 0.000 1.109 282 F CA -0.763 57.171 58.000 -0.111 0.000 1.335 282 F CB 0.700 39.583 39.000 -0.195 0.000 1.014 282 F HN -0.142 nan 8.300 nan 0.000 0.537 317 V N 2.727 122.638 119.914 -0.005 0.000 2.867 317 V HA -0.095 4.025 4.120 -0.000 0.000 0.260 317 V C 1.302 177.314 176.094 -0.137 0.000 1.099 317 V CA 2.785 65.064 62.300 -0.034 0.000 1.122 317 V CB -0.359 31.451 31.823 -0.022 0.000 0.708 317 V HN 0.899 nan 8.190 nan 0.000 0.490 318 T N -4.108 110.356 114.554 -0.149 0.000 3.113 318 T HA -0.038 4.312 4.350 -0.000 0.000 0.256 318 T C 1.391 175.957 174.700 -0.224 0.000 1.131 318 T CA 0.644 62.592 62.100 -0.254 0.000 1.074 318 T CB -0.310 68.393 68.868 -0.274 0.000 0.944 318 T HN 0.478 nan 8.240 nan 0.000 0.516 319 D N 2.326 122.658 120.400 -0.113 0.000 2.092 319 D HA -0.120 4.519 4.640 -0.000 0.000 0.193 319 D C 2.101 178.378 176.300 -0.038 0.000 0.994 319 D CA 1.382 55.353 54.000 -0.048 0.000 0.828 319 D CB -0.113 40.690 40.800 0.005 0.000 0.963 319 D HN 0.594 nan 8.370 nan 0.000 0.450 320 E N 0.683 120.859 120.200 -0.041 0.000 2.051 320 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 320 E C 2.158 178.694 176.600 -0.108 0.000 0.991 320 E CA 0.920 57.318 56.400 -0.003 0.000 0.799 320 E CB -0.060 29.661 29.700 0.034 0.000 0.748 320 E HN 0.178 nan 8.360 nan 0.000 0.449 321 A N 1.807 124.444 122.820 -0.306 0.000 1.865 321 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 321 A C 2.097 179.563 177.584 -0.196 0.000 1.191 321 A CA 1.594 53.310 52.037 -0.534 0.000 0.623 321 A CB -0.544 17.713 19.000 -1.238 0.000 0.826 321 A HN 0.106 nan 8.150 nan 0.000 0.444 322 R N -0.731 119.676 120.500 -0.154 0.000 2.105 322 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 322 R C 2.272 178.703 176.300 0.218 0.000 1.135 322 R CA 1.659 57.851 56.100 0.153 0.000 0.967 322 R CB -0.291 30.047 30.300 0.063 0.000 0.861 322 R HN 0.460 nan 8.270 nan 0.000 0.442 323 K N 1.363 121.844 120.400 0.134 0.000 2.097 323 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 323 K C 1.878 178.605 176.600 0.213 0.000 1.049 323 K CA 1.219 57.603 56.287 0.162 0.000 0.933 323 K CB -0.233 32.355 32.500 0.147 0.000 0.717 323 K HN 0.111 nan 8.250 nan 0.000 0.442 324 L N -1.184 120.164 121.223 0.207 0.000 2.056 324 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 324 L C 0.917 178.036 176.870 0.415 0.000 1.078 324 L CA 0.653 55.633 54.840 0.234 0.000 0.749 324 L CB -0.070 42.035 42.059 0.076 0.000 0.901 324 L HN 0.323 nan 8.230 nan 0.000 0.433 325 W N -0.484 120.987 121.300 0.285 0.000 3.216 325 W HA 0.195 4.855 4.660 -0.000 0.000 0.335 325 W C -0.032 176.764 176.519 0.462 0.000 1.077 325 W CA -0.583 56.947 57.345 0.308 0.000 1.252 325 W CB 1.524 31.147 29.460 0.272 0.000 1.312 325 W HN -0.114 nan 8.180 nan 0.000 0.446 326 S N 2.173 117.764 115.700 -0.181 0.000 2.572 326 S HA 0.193 4.663 4.470 -0.000 0.000 0.228 326 S C 0.866 174.998 174.600 -0.781 0.000 0.963 326 S CA 0.331 58.441 58.200 -0.149 0.000 0.939 326 S CB 0.683 63.856 63.200 -0.044 0.000 0.804 326 S HN 0.604 nan 8.310 nan 0.000 0.480 327 G N 2.374 110.093 108.800 -1.802 0.000 3.702 327 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 327 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 327 G C 0.391 174.823 174.900 -0.780 0.000 1.193 327 G CA -1.013 43.203 45.100 -1.472 0.000 0.952 327 G HN 0.595 nan 8.290 nan 0.000 0.544 328 W N -0.154 120.700 121.300 -0.743 0.000 2.079 328 W HA 0.513 5.173 4.660 -0.000 0.000 0.354 328 W C -0.132 176.208 176.519 -0.298 0.000 1.302 328 W CA -1.182 55.902 57.345 -0.436 0.000 1.281 328 W CB 0.416 29.479 29.460 -0.663 0.000 1.165 328 W HN 0.020 nan 8.180 nan 0.000 0.603 329 R N 2.450 122.903 120.500 -0.077 0.000 2.343 329 R HA 0.120 4.460 4.340 -0.000 0.000 0.320 329 R C -0.014 176.318 176.300 0.054 0.000 0.956 329 R CA -0.483 55.459 56.100 -0.264 0.000 0.836 329 R CB 0.691 30.598 30.300 -0.654 0.000 1.151 329 R HN 0.509 nan 8.270 nan 0.000 0.450 330 D N 3.601 124.050 120.400 0.081 0.000 2.414 330 D HA -0.050 4.590 4.640 -0.000 0.000 0.259 330 D C 0.888 177.193 176.300 0.009 0.000 1.269 330 D CA -0.490 53.604 54.000 0.157 0.000 1.028 330 D CB 0.509 41.414 40.800 0.175 0.000 1.093 330 D HN 0.436 nan 8.370 nan 0.000 0.545 331 M N -0.687 118.879 119.600 -0.056 0.000 2.319 331 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 331 M C 1.739 177.883 176.300 -0.261 0.000 1.068 331 M CA 1.473 56.666 55.300 -0.177 0.000 1.118 331 M CB -0.580 31.839 32.600 -0.300 0.000 1.395 331 M HN 0.634 nan 8.290 nan 0.000 0.435 332 E N -0.469 119.606 120.200 -0.208 0.000 2.046 332 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 332 E C 1.919 178.380 176.600 -0.230 0.000 0.982 332 E CA 1.198 57.448 56.400 -0.249 0.000 0.800 332 E CB -0.224 29.379 29.700 -0.162 0.000 0.756 332 E HN 0.657 nan 8.360 nan 0.000 0.449 333 E N -0.478 119.627 120.200 -0.159 0.000 2.153 333 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 333 E C 1.903 178.423 176.600 -0.134 0.000 0.988 333 E CA 0.977 57.290 56.400 -0.145 0.000 0.811 333 E CB -0.156 29.455 29.700 -0.148 0.000 0.746 333 E HN 0.399 nan 8.360 nan 0.000 0.466 334 Y N 0.408 120.575 120.300 -0.221 0.000 2.184 334 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 334 Y C 2.111 177.887 175.900 -0.207 0.000 1.129 334 Y CA 1.725 59.720 58.100 -0.175 0.000 1.144 334 Y CB -0.465 37.904 38.460 -0.150 0.000 0.995 334 Y HN 0.056 nan 8.280 nan 0.000 0.513 335 A N 0.866 123.293 122.820 -0.656 0.000 1.978 335 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 335 A C 2.366 179.693 177.584 -0.429 0.000 1.170 335 A CA 1.914 53.406 52.037 -0.910 0.000 0.636 335 A CB -0.773 17.293 19.000 -1.556 0.000 0.810 335 A HN 0.605 nan 8.150 nan 0.000 0.448 336 R N -1.206 119.105 120.500 -0.316 0.000 2.075 336 R HA -0.015 4.325 4.340 -0.000 0.000 0.220 336 R C 1.844 178.069 176.300 -0.126 0.000 1.118 336 R CA 1.426 57.428 56.100 -0.162 0.000 0.986 336 R CB -0.076 30.141 30.300 -0.138 0.000 0.884 336 R HN 0.408 nan 8.270 nan 0.000 0.439 337 E N -0.887 119.222 120.200 -0.152 0.000 2.276 337 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 337 E C 1.364 177.895 176.600 -0.115 0.000 0.983 337 E CA 0.493 56.828 56.400 -0.109 0.000 0.861 337 E CB 0.805 30.457 29.700 -0.079 0.000 0.817 337 E HN 0.121 nan 8.360 nan 0.000 0.485 338 V N -0.478 119.312 119.914 -0.206 0.000 2.911 338 V HA 0.017 4.137 4.120 -0.000 0.000 0.237 338 V C 1.599 177.557 176.094 -0.226 0.000 1.156 338 V CA 0.377 62.569 62.300 -0.181 0.000 1.180 338 V CB -0.417 31.362 31.823 -0.073 0.000 0.932 338 V HN 0.189 nan 8.190 nan 0.000 0.483 339 F N 2.660 122.217 119.950 -0.655 0.000 2.087 339 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 339 F C -0.310 175.447 175.800 -0.072 0.000 1.100 339 F CA 2.381 60.164 58.000 -0.361 0.000 1.226 339 F CB -1.462 37.318 39.000 -0.367 0.000 0.983 339 F HN 0.221 nan 8.300 nan 0.000 0.479 340 P HA -0.135 nan 4.420 nan 0.000 0.220 340 P C 1.901 179.035 177.300 -0.277 0.000 1.148 340 P CA 1.675 64.645 63.100 -0.217 0.000 0.803 340 P CB -0.094 31.530 31.700 -0.126 0.000 0.782 341 I N -0.770 119.689 120.570 -0.184 0.000 2.406 341 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 341 I C 2.061 178.101 176.117 -0.129 0.000 1.122 341 I CA 1.262 62.476 61.300 -0.144 0.000 1.431 341 I CB -0.484 37.463 38.000 -0.088 0.000 1.087 341 I HN -0.010 nan 8.210 nan 0.000 0.424 342 E N 0.641 120.769 120.200 -0.121 0.000 2.107 342 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 342 E C 2.031 178.562 176.600 -0.115 0.000 0.982 342 E CA 0.655 57.014 56.400 -0.069 0.000 0.809 342 E CB 0.041 29.748 29.700 0.011 0.000 0.756 342 E HN 0.348 nan 8.360 nan 0.000 0.459 343 E N 0.989 121.045 120.200 -0.240 0.000 2.085 343 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 343 E C 1.987 178.470 176.600 -0.195 0.000 0.994 343 E CA 1.017 57.279 56.400 -0.230 0.000 0.801 343 E CB -0.069 29.427 29.700 -0.340 0.000 0.743 343 E HN 0.372 nan 8.360 nan 0.000 0.453 344 E N 0.487 120.541 120.200 -0.244 0.000 2.047 344 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 344 E C 2.002 178.536 176.600 -0.110 0.000 0.987 344 E CA 0.943 57.222 56.400 -0.201 0.000 0.799 344 E CB -0.063 29.511 29.700 -0.210 0.000 0.752 344 E HN 0.144 nan 8.360 nan 0.000 0.449 345 A N 1.088 123.856 122.820 -0.086 0.000 2.076 345 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 345 A C 1.717 179.290 177.584 -0.017 0.000 1.160 345 A CA 1.224 53.235 52.037 -0.044 0.000 0.653 345 A CB -0.397 18.585 19.000 -0.030 0.000 0.801 345 A HN 0.241 nan 8.150 nan 0.000 0.455 346 N N -0.789 117.902 118.700 -0.016 0.000 2.370 346 N HA 0.157 4.897 4.740 -0.000 0.000 0.198 346 N C 1.177 176.698 175.510 0.018 0.000 1.156 346 N CA 0.996 54.061 53.050 0.026 0.000 0.839 346 N CB 0.376 38.898 38.487 0.059 0.000 0.989 346 N HN 0.624 nan 8.380 nan 0.000 0.468 347 G N 0.255 109.049 108.800 -0.011 0.000 2.225 347 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 347 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 347 G C 0.143 175.032 174.900 -0.018 0.000 0.988 347 G CA -0.042 45.052 45.100 -0.011 0.000 0.625 347 G HN 0.291 nan 8.290 nan 0.000 0.527 348 L N 1.442 122.651 121.223 -0.023 0.000 2.452 348 L HA 0.451 4.791 4.340 -0.000 0.000 0.267 348 L C 1.368 178.164 176.870 -0.124 0.000 1.188 348 L CA 0.730 55.562 54.840 -0.013 0.000 0.821 348 L CB 0.605 42.701 42.059 0.061 0.000 1.102 348 L HN 0.397 nan 8.230 nan 0.000 0.470 349 D N 0.059 120.408 120.400 -0.086 0.000 2.539 349 D HA -0.088 4.552 4.640 -0.000 0.000 0.232 349 D C 1.329 177.560 176.300 -0.114 0.000 1.256 349 D CA -0.219 53.698 54.000 -0.137 0.000 0.810 349 D CB -0.167 40.603 40.800 -0.049 0.000 1.090 349 D HN 0.743 nan 8.370 nan 0.000 0.519 350 W N 1.970 123.284 121.300 0.023 0.000 2.424 350 W HA -0.094 4.565 4.660 -0.000 0.000 0.264 350 W C 1.043 177.589 176.519 0.045 0.000 1.229 350 W CA 0.473 57.838 57.345 0.033 0.000 1.208 350 W CB -0.780 28.713 29.460 0.055 0.000 1.127 350 W HN -0.047 nan 8.180 nan 0.000 0.588 351 M N 0.181 119.475 119.600 -0.509 0.000 2.530 351 M HA 0.363 4.843 4.480 -0.000 0.000 0.231 351 M C -0.141 176.049 176.300 -0.184 0.000 1.180 351 M CA 0.074 55.115 55.300 -0.431 0.000 0.985 351 M CB -1.422 30.590 32.600 -0.981 0.000 1.623 351 M HN -0.036 nan 8.290 nan 0.000 0.475 352 L N 0.000 121.160 121.223 -0.106 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 352 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502