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 3g17_1_H DATA FIRST_RESID 3 DATA SEQUENCE LSVAIIGPGA VGTTIAYELQ QSLPHTTLIG RHAKTITYYT VPHAPAQDIV DATA SEQUENCE VKGYEDVTNT FDVIIIAVKT HQLDAVIPHL TYLAHEDTLI ILAQNGYGQL DATA SEQUENCE EHIPFKNVCQ AVVYISGQKK GDVVTHFRDY QLRIQDNALT RQFRDLVQDS DATA SEQUENCE QIDIVLEANI QQAIWYKLLV NLGINSITAL GRQTVAIMHN PEIRILCRQL DATA SEQUENCE LLDGCRVAQA EGLNFSEQTV DTIMTIYQGY PDEMGTSMYY DIVHQQPLEV DATA SEQUENCE EAIQGFIYRR AREHNLDTPY LDTIYSFLRA YQQNEGHHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.955 176.870 0.141 0.000 1.165 3 L CA 0.000 54.907 54.840 0.112 0.000 0.813 3 L CB 0.000 42.128 42.059 0.116 0.000 0.961 4 S N 1.670 117.470 115.700 0.167 0.000 2.545 4 S HA 0.822 5.290 4.470 -0.004 0.000 0.275 4 S C -0.544 174.225 174.600 0.281 0.000 1.299 4 S CA -0.346 58.001 58.200 0.244 0.000 1.048 4 S CB 0.749 64.093 63.200 0.240 0.000 0.938 4 S HN 0.328 nan 8.310 nan 0.000 0.496 5 V N 3.121 123.191 119.914 0.259 0.000 2.588 5 V HA 0.828 4.945 4.120 -0.004 0.000 0.304 5 V C -0.068 175.942 176.094 -0.140 0.000 1.042 5 V CA -0.798 61.564 62.300 0.103 0.000 0.877 5 V CB 1.445 33.332 31.823 0.106 0.000 0.996 5 V HN 0.956 nan 8.190 nan 0.000 0.425 6 A N 4.778 127.344 122.820 -0.423 0.000 2.386 6 A HA 0.956 5.274 4.320 -0.004 0.000 0.311 6 A C -1.239 176.128 177.584 -0.361 0.000 1.068 6 A CA -0.530 51.101 52.037 -0.676 0.000 0.743 6 A CB 1.279 19.385 19.000 -1.490 0.000 1.258 6 A HN 0.654 nan 8.150 nan 0.000 0.429 7 I N 1.897 122.299 120.570 -0.281 0.000 2.354 7 I HA 0.380 4.547 4.170 -0.004 0.000 0.292 7 I C -0.367 175.634 176.117 -0.193 0.000 0.989 7 I CA -0.065 61.122 61.300 -0.188 0.000 1.188 7 I CB 1.539 39.461 38.000 -0.131 0.000 1.342 7 I HN 0.478 nan 8.210 nan 0.000 0.457 8 I N 5.707 126.189 120.570 -0.146 0.000 2.330 8 I HA 0.654 4.821 4.170 -0.004 0.000 0.289 8 I C 0.330 176.397 176.117 -0.083 0.000 1.001 8 I CA -0.344 60.891 61.300 -0.108 0.000 1.193 8 I CB 1.168 39.163 38.000 -0.009 0.000 1.345 8 I HN 0.777 nan 8.210 nan 0.000 0.461 9 G N 7.472 116.208 108.800 -0.107 0.000 2.491 9 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.508 9 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.508 9 G C -2.880 171.971 174.900 -0.082 0.000 1.143 9 G CA -0.934 44.119 45.100 -0.078 0.000 1.277 9 G HN 0.409 nan 8.290 nan 0.000 0.599 10 P HA 0.319 nan 4.420 nan 0.000 0.214 10 P C 1.115 178.387 177.300 -0.046 0.000 1.807 10 P CA 0.557 63.612 63.100 -0.076 0.000 0.921 10 P CB 0.533 32.180 31.700 -0.088 0.000 1.835 11 G N 0.450 109.228 108.800 -0.037 0.000 2.525 11 G HA2 0.379 4.337 3.960 -0.004 0.000 0.287 11 G HA3 0.379 4.337 3.960 -0.004 0.000 0.287 11 G C 1.192 176.082 174.900 -0.016 0.000 1.350 11 G CA -0.024 45.063 45.100 -0.021 0.000 1.039 11 G HN 0.161 nan 8.290 nan 0.000 0.513 12 A N -1.285 121.523 122.820 -0.020 0.000 1.873 12 A HA -0.077 4.240 4.320 -0.004 0.000 0.218 12 A C 2.540 180.132 177.584 0.014 0.000 1.193 12 A CA 2.433 54.458 52.037 -0.020 0.000 0.629 12 A CB -0.884 18.070 19.000 -0.077 0.000 0.826 12 A HN 0.533 nan 8.150 nan 0.000 0.447 13 V N -0.355 119.561 119.914 0.002 0.000 2.307 13 V HA -0.131 3.987 4.120 -0.004 0.000 0.245 13 V C 2.838 178.933 176.094 0.002 0.000 1.045 13 V CA 1.999 64.306 62.300 0.013 0.000 1.024 13 V CB -1.495 30.327 31.823 -0.001 0.000 0.651 13 V HN 0.626 nan 8.190 nan 0.000 0.449 14 G N -0.527 108.260 108.800 -0.023 0.000 2.402 14 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.216 14 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.216 14 G C 1.699 176.561 174.900 -0.064 0.000 1.162 14 G CA 1.505 46.578 45.100 -0.044 0.000 0.777 14 G HN 0.462 nan 8.290 nan 0.000 0.539 15 T N 1.043 115.556 114.554 -0.067 0.000 2.708 15 T HA -0.136 4.211 4.350 -0.004 0.000 0.266 15 T C 2.621 177.180 174.700 -0.236 0.000 1.037 15 T CA 1.814 63.835 62.100 -0.132 0.000 1.146 15 T CB -0.651 68.170 68.868 -0.078 0.000 0.865 15 T HN 0.278 nan 8.240 nan 0.000 0.435 16 T N 2.196 116.687 114.554 -0.105 0.000 2.653 16 T HA -0.102 4.246 4.350 -0.004 0.000 0.268 16 T C 1.954 176.638 174.700 -0.027 0.000 1.035 16 T CA 1.322 63.386 62.100 -0.060 0.000 1.154 16 T CB -0.538 68.380 68.868 0.082 0.000 0.862 16 T HN 0.328 nan 8.240 nan 0.000 0.441 17 I N 1.072 121.639 120.570 -0.005 0.000 2.179 17 I HA -0.192 3.976 4.170 -0.004 0.000 0.242 17 I C 2.904 179.003 176.117 -0.030 0.000 1.088 17 I CA 1.175 62.484 61.300 0.016 0.000 1.357 17 I CB -0.559 37.456 38.000 0.026 0.000 1.051 17 I HN 0.202 nan 8.210 nan 0.000 0.409 18 A N 0.398 123.176 122.820 -0.070 0.000 1.851 18 A HA -0.322 3.995 4.320 -0.004 0.000 0.216 18 A C 2.326 179.841 177.584 -0.115 0.000 1.195 18 A CA 1.991 53.972 52.037 -0.094 0.000 0.622 18 A CB -1.332 17.602 19.000 -0.110 0.000 0.831 18 A HN 0.520 nan 8.150 nan 0.000 0.444 19 Y N 0.827 120.952 120.300 -0.292 0.000 2.069 19 Y HA -0.274 4.273 4.550 -0.004 0.000 0.278 19 Y C 2.433 178.222 175.900 -0.185 0.000 1.175 19 Y CA 2.497 60.407 58.100 -0.316 0.000 1.134 19 Y CB -0.105 37.970 38.460 -0.642 0.000 0.965 19 Y HN 0.367 nan 8.280 nan 0.000 0.498 20 E N 0.178 120.311 120.200 -0.113 0.000 2.072 20 E HA -0.155 4.193 4.350 -0.004 0.000 0.191 20 E C 2.406 178.889 176.600 -0.196 0.000 0.985 20 E CA 1.292 57.596 56.400 -0.160 0.000 0.801 20 E CB -0.504 29.168 29.700 -0.047 0.000 0.750 20 E HN 0.555 nan 8.360 nan 0.000 0.452 21 L N 0.738 121.879 121.223 -0.137 0.000 2.083 21 L HA -0.212 4.125 4.340 -0.004 0.000 0.209 21 L C 2.512 179.289 176.870 -0.155 0.000 1.083 21 L CA 1.227 55.995 54.840 -0.120 0.000 0.752 21 L CB -0.494 41.530 42.059 -0.058 0.000 0.899 21 L HN 0.142 nan 8.230 nan 0.000 0.433 22 Q N -0.613 119.065 119.800 -0.204 0.000 2.291 22 Q HA -0.186 4.152 4.340 -0.004 0.000 0.205 22 Q C 2.240 178.088 176.000 -0.253 0.000 0.970 22 Q CA 0.866 56.541 55.803 -0.213 0.000 0.876 22 Q CB 0.044 28.648 28.738 -0.223 0.000 0.935 22 Q HN 0.495 nan 8.270 nan 0.000 0.455 23 Q N -0.389 119.217 119.800 -0.323 0.000 2.167 23 Q HA -0.067 4.270 4.340 -0.004 0.000 0.202 23 Q C 1.879 177.766 176.000 -0.189 0.000 0.970 23 Q CA 1.281 56.914 55.803 -0.283 0.000 0.855 23 Q CB 0.070 28.615 28.738 -0.322 0.000 0.911 23 Q HN 0.277 nan 8.270 nan 0.000 0.438 24 S N 0.134 115.732 115.700 -0.168 0.000 2.427 24 S HA 0.159 4.627 4.470 -0.004 0.000 0.224 24 S C 0.891 175.420 174.600 -0.118 0.000 1.047 24 S CA 0.157 58.279 58.200 -0.129 0.000 0.953 24 S CB 0.317 63.445 63.200 -0.120 0.000 0.824 24 S HN 0.220 nan 8.310 nan 0.000 0.502 25 L N 1.559 122.712 121.223 -0.118 0.000 2.417 25 L HA 0.448 4.785 4.340 -0.004 0.000 0.259 25 L C -2.698 174.093 176.870 -0.131 0.000 1.023 25 L CA -1.887 52.894 54.840 -0.099 0.000 0.901 25 L CB 1.432 43.469 42.059 -0.037 0.000 1.227 25 L HN -0.086 nan 8.230 nan 0.000 0.454 26 P HA -0.042 nan 4.420 nan 0.000 0.241 26 P C 0.891 178.077 177.300 -0.190 0.000 1.191 26 P CA 0.774 63.735 63.100 -0.232 0.000 0.771 26 P CB 0.041 31.578 31.700 -0.273 0.000 0.929 27 H N -1.563 117.508 119.070 0.000 0.000 2.547 27 H HA 0.137 4.690 4.556 -0.004 0.000 0.266 27 H C 0.264 175.625 175.328 0.056 0.000 0.988 27 H CA 0.478 56.546 56.048 0.034 0.000 1.147 27 H CB -0.827 28.964 29.762 0.049 0.000 1.365 27 H HN 0.038 nan 8.280 nan 0.000 0.589 28 T N 2.328 116.940 114.554 0.096 0.000 2.867 28 T HA 0.072 4.420 4.350 -0.004 0.000 0.297 28 T C 0.503 175.205 174.700 0.004 0.000 0.989 28 T CA 0.456 62.580 62.100 0.041 0.000 1.159 28 T CB 0.445 69.302 68.868 -0.018 0.000 0.928 28 T HN 0.153 nan 8.240 nan 0.000 0.538 29 T N 4.799 119.325 114.554 -0.046 0.000 2.771 29 T HA 0.435 4.782 4.350 -0.004 0.000 0.281 29 T C -0.272 174.325 174.700 -0.172 0.000 0.982 29 T CA -0.720 61.333 62.100 -0.078 0.000 0.978 29 T CB 1.032 69.891 68.868 -0.016 0.000 0.930 29 T HN 0.302 nan 8.240 nan 0.000 0.447 30 L N 5.105 126.251 121.223 -0.127 0.000 2.276 30 L HA 0.610 4.947 4.340 -0.004 0.000 0.286 30 L C -0.968 175.797 176.870 -0.174 0.000 1.061 30 L CA -0.326 54.424 54.840 -0.151 0.000 0.807 30 L CB 0.183 42.170 42.059 -0.120 0.000 1.177 30 L HN 0.604 nan 8.230 nan 0.000 0.429 31 I N 4.882 125.315 120.570 -0.229 0.000 2.498 31 I HA 0.680 4.848 4.170 -0.004 0.000 0.290 31 I C 0.339 176.191 176.117 -0.442 0.000 1.032 31 I CA -0.470 60.640 61.300 -0.316 0.000 1.073 31 I CB 1.789 39.605 38.000 -0.306 0.000 1.251 31 I HN 0.730 nan 8.210 nan 0.000 0.426 32 G N 4.240 112.706 108.800 -0.556 0.000 3.086 32 G HA2 0.430 4.388 3.960 -0.004 0.000 0.282 32 G HA3 0.430 4.388 3.960 -0.004 0.000 0.282 32 G C 0.310 174.680 174.900 -0.884 0.000 1.343 32 G CA -0.537 44.197 45.100 -0.611 0.000 0.895 32 G HN 0.542 nan 8.290 nan 0.000 0.557 33 R N -0.877 119.302 120.500 -0.536 0.000 2.073 33 R HA 0.010 4.348 4.340 -0.004 0.000 0.234 33 R C 0.161 176.099 176.300 -0.605 0.000 1.134 33 R CA 1.036 56.841 56.100 -0.491 0.000 0.952 33 R CB -0.195 29.832 30.300 -0.455 0.000 0.850 33 R HN 0.479 nan 8.270 nan 0.000 0.433 34 H N -1.330 117.677 119.070 -0.105 0.000 2.690 34 H HA 0.365 4.919 4.556 -0.002 0.000 0.368 34 H C -0.641 174.636 175.328 -0.085 0.000 1.150 34 H CA -1.042 54.968 56.048 -0.063 0.000 1.174 34 H CB 1.596 31.342 29.762 -0.027 0.000 1.684 34 H HN 0.143 nan 8.280 nan 0.000 0.538 35 A N 2.832 125.687 122.820 0.059 0.000 2.567 35 A HA 0.300 4.617 4.320 -0.004 0.000 0.240 35 A C 0.372 177.970 177.584 0.023 0.000 1.053 35 A CA 0.392 52.439 52.037 0.015 0.000 0.755 35 A CB -0.291 18.718 19.000 0.016 0.000 0.978 35 A HN 0.797 nan 8.150 nan 0.000 0.507 36 K N 0.393 120.791 120.400 -0.003 0.000 2.617 36 K HA 0.628 4.945 4.320 -0.004 0.000 0.293 36 K C -1.285 175.306 176.600 -0.015 0.000 1.034 36 K CA -0.846 55.438 56.287 -0.005 0.000 0.884 36 K CB 1.040 33.540 32.500 0.001 0.000 1.541 36 K HN 0.297 nan 8.250 nan 0.000 0.409 37 T N 1.523 116.069 114.554 -0.014 0.000 2.779 37 T HA 0.457 4.805 4.350 -0.004 0.000 0.280 37 T C -0.262 174.427 174.700 -0.018 0.000 0.987 37 T CA -0.667 61.423 62.100 -0.016 0.000 0.966 37 T CB 0.380 69.240 68.868 -0.013 0.000 0.933 37 T HN 0.339 nan 8.240 nan 0.000 0.442 38 I N 2.937 123.495 120.570 -0.020 0.000 2.385 38 I HA 0.258 4.426 4.170 -0.004 0.000 0.294 38 I C 0.570 176.675 176.117 -0.020 0.000 0.988 38 I CA -0.623 60.667 61.300 -0.016 0.000 1.265 38 I CB 1.686 39.677 38.000 -0.015 0.000 1.388 38 I HN 0.508 nan 8.210 nan 0.000 0.480 39 T N 5.770 120.304 114.554 -0.034 0.000 2.817 39 T HA 0.258 4.605 4.350 -0.004 0.000 0.293 39 T C -0.838 173.804 174.700 -0.098 0.000 0.964 39 T CA -0.014 62.026 62.100 -0.100 0.000 1.085 39 T CB 0.410 69.202 68.868 -0.126 0.000 0.921 39 T HN 0.304 nan 8.240 nan 0.000 0.502 40 Y N 2.870 122.954 120.300 -0.360 0.000 2.391 40 Y HA 0.485 5.032 4.550 -0.005 0.000 0.341 40 Y C -1.680 173.896 175.900 -0.539 0.000 0.965 40 Y CA -1.671 56.215 58.100 -0.358 0.000 1.067 40 Y CB 1.144 39.413 38.460 -0.318 0.000 1.199 40 Y HN 0.635 nan 8.280 nan 0.000 0.450 41 Y N 4.342 124.137 120.300 -0.842 0.000 2.356 41 Y HA 0.174 4.721 4.550 -0.005 0.000 0.334 41 Y C 1.597 176.926 175.900 -0.951 0.000 0.958 41 Y CA -0.193 57.504 58.100 -0.671 0.000 1.196 41 Y CB 1.710 39.927 38.460 -0.406 0.000 1.137 41 Y HN 0.782 nan 8.280 nan 0.000 0.485 42 T N -0.843 113.380 114.554 -0.552 0.000 2.822 42 T HA -0.074 4.274 4.350 -0.004 0.000 0.270 42 T C 0.485 175.226 174.700 0.069 0.000 1.064 42 T CA 0.996 62.983 62.100 -0.190 0.000 1.131 42 T CB -0.233 68.670 68.868 0.059 0.000 0.858 42 T HN 0.322 nan 8.240 nan 0.000 0.483 43 V N 1.284 121.209 119.914 0.020 0.000 3.077 43 V HA 0.414 4.532 4.120 -0.004 0.000 0.299 43 V C -2.767 173.320 176.094 -0.012 0.000 1.276 43 V CA -2.332 60.008 62.300 0.068 0.000 0.993 43 V CB 2.623 34.515 31.823 0.115 0.000 1.076 43 V HN 0.030 nan 8.190 nan 0.000 0.434 44 P HA 0.147 nan 4.420 nan 0.000 0.261 44 P C -0.018 177.132 177.300 -0.250 0.000 1.183 44 P CA 0.712 63.654 63.100 -0.263 0.000 0.761 44 P CB -0.014 31.596 31.700 -0.150 0.000 0.785 45 H N -0.806 118.091 119.070 -0.288 0.000 3.010 45 H HA -0.237 4.317 4.556 -0.004 0.000 0.272 45 H C 0.677 176.006 175.328 0.001 0.000 1.151 45 H CA 0.679 56.609 56.048 -0.197 0.000 1.159 45 H CB -1.968 27.714 29.762 -0.132 0.000 1.295 45 H HN 0.591 nan 8.280 nan 0.000 0.344 46 A N 1.273 124.174 122.820 0.135 0.000 2.475 46 A HA 0.324 4.641 4.320 -0.004 0.000 0.239 46 A C -1.542 176.189 177.584 0.244 0.000 1.087 46 A CA -0.666 51.472 52.037 0.168 0.000 0.779 46 A CB 0.033 19.110 19.000 0.129 0.000 1.036 46 A HN 0.050 nan 8.150 nan 0.000 0.506 47 P HA 0.269 nan 4.420 nan 0.000 0.264 47 P C -0.210 177.117 177.300 0.044 0.000 1.193 47 P CA 0.554 63.729 63.100 0.124 0.000 0.763 47 P CB 0.429 32.172 31.700 0.072 0.000 0.810 48 A N 3.980 126.786 122.820 -0.025 0.000 2.531 48 A HA 0.111 4.429 4.320 -0.004 0.000 0.236 48 A C 0.147 177.581 177.584 -0.250 0.000 1.062 48 A CA 0.415 52.193 52.037 -0.431 0.000 0.760 48 A CB -0.267 18.515 19.000 -0.364 0.000 0.995 48 A HN 0.579 nan 8.150 nan 0.000 0.501 49 Q N 0.477 120.103 119.800 -0.290 0.000 2.394 49 Q HA 0.389 4.727 4.340 -0.004 0.000 0.273 49 Q C -1.555 174.398 176.000 -0.080 0.000 1.089 49 Q CA -0.860 54.884 55.803 -0.099 0.000 0.812 49 Q CB 2.154 30.898 28.738 0.011 0.000 1.353 49 Q HN 0.727 nan 8.270 nan 0.000 0.438 50 D N 1.753 122.139 120.400 -0.023 0.000 2.198 50 D HA 0.399 5.037 4.640 -0.004 0.000 0.245 50 D C -1.063 175.248 176.300 0.019 0.000 1.079 50 D CA -0.136 53.855 54.000 -0.014 0.000 0.854 50 D CB 1.208 42.000 40.800 -0.013 0.000 1.148 50 D HN 0.383 nan 8.370 nan 0.000 0.456 51 I N 1.805 122.379 120.570 0.008 0.000 2.465 51 I HA 0.268 4.436 4.170 -0.004 0.000 0.291 51 I C -0.900 175.207 176.117 -0.016 0.000 1.014 51 I CA -0.821 60.482 61.300 0.005 0.000 1.093 51 I CB 1.575 39.571 38.000 -0.007 0.000 1.267 51 I HN -0.024 nan 8.210 nan 0.000 0.431 52 V N 7.851 127.755 119.914 -0.017 0.000 2.508 52 V HA 0.169 4.287 4.120 -0.004 0.000 0.281 52 V C -0.034 176.037 176.094 -0.039 0.000 1.041 52 V CA -0.203 62.085 62.300 -0.021 0.000 1.016 52 V CB 1.195 33.011 31.823 -0.011 0.000 0.984 52 V HN 0.461 nan 8.190 nan 0.000 0.478 53 V N 6.769 126.655 119.914 -0.045 0.000 2.398 53 V HA 0.385 4.502 4.120 -0.004 0.000 0.286 53 V C 0.301 176.353 176.094 -0.071 0.000 1.026 53 V CA -0.985 61.271 62.300 -0.073 0.000 0.868 53 V CB 1.546 33.321 31.823 -0.082 0.000 0.982 53 V HN 0.739 nan 8.190 nan 0.000 0.443 54 K N 3.068 123.415 120.400 -0.089 0.000 2.174 54 K HA 0.464 4.782 4.320 -0.004 0.000 0.275 54 K C 0.503 177.013 176.600 -0.151 0.000 1.015 54 K CA -0.216 56.025 56.287 -0.077 0.000 0.933 54 K CB 1.857 34.336 32.500 -0.036 0.000 1.025 54 K HN 0.852 nan 8.250 nan 0.000 0.463 55 G N 1.006 109.738 108.800 -0.114 0.000 2.503 55 G HA2 0.056 4.013 3.960 -0.004 0.000 0.257 55 G HA3 0.056 4.013 3.960 -0.004 0.000 0.257 55 G C 0.434 175.249 174.900 -0.142 0.000 1.214 55 G CA -0.240 44.757 45.100 -0.172 0.000 0.839 55 G HN 0.542 nan 8.290 nan 0.000 0.559 56 Y N -0.214 119.994 120.300 -0.154 0.000 2.193 56 Y HA -0.140 4.407 4.550 -0.005 0.000 0.285 56 Y C 2.797 178.677 175.900 -0.034 0.000 1.166 56 Y CA 1.891 59.898 58.100 -0.154 0.000 1.181 56 Y CB 0.052 38.262 38.460 -0.418 0.000 0.976 56 Y HN 0.631 nan 8.280 nan 0.000 0.520 57 E N -0.622 119.657 120.200 0.132 0.000 2.435 57 E HA -0.106 4.241 4.350 -0.004 0.000 0.195 57 E C 1.062 177.696 176.600 0.057 0.000 1.029 57 E CA 0.598 57.048 56.400 0.083 0.000 0.865 57 E CB -0.005 29.734 29.700 0.065 0.000 0.833 57 E HN 0.510 nan 8.360 nan 0.000 0.510 58 D N 0.527 120.957 120.400 0.050 0.000 2.277 58 D HA -0.037 4.600 4.640 -0.004 0.000 0.208 58 D C 0.432 176.765 176.300 0.056 0.000 0.962 58 D CA 0.485 54.509 54.000 0.040 0.000 0.865 58 D CB 0.392 41.207 40.800 0.025 0.000 0.939 58 D HN -0.037 nan 8.370 nan 0.000 0.510 59 V N 1.216 121.182 119.914 0.086 0.000 2.465 59 V HA 0.216 4.333 4.120 -0.004 0.000 0.279 59 V C 1.281 177.435 176.094 0.100 0.000 1.045 59 V CA 0.133 62.507 62.300 0.123 0.000 0.938 59 V CB 1.646 33.603 31.823 0.223 0.000 0.986 59 V HN 0.153 nan 8.190 nan 0.000 0.467 60 T N -0.726 113.860 114.554 0.054 0.000 3.009 60 T HA 0.114 4.462 4.350 -0.004 0.000 0.267 60 T C 0.529 175.225 174.700 -0.007 0.000 0.942 60 T CA -0.310 61.811 62.100 0.035 0.000 0.883 60 T CB 0.007 68.887 68.868 0.020 0.000 1.192 60 T HN 0.648 nan 8.240 nan 0.000 0.524 61 N N 2.552 121.197 118.700 -0.092 0.000 2.463 61 N HA 0.283 5.020 4.740 -0.004 0.000 0.270 61 N C -0.119 175.208 175.510 -0.305 0.000 1.205 61 N CA -0.175 52.749 53.050 -0.210 0.000 0.974 61 N CB 1.320 39.612 38.487 -0.326 0.000 1.197 61 N HN 0.342 nan 8.380 nan 0.000 0.504 62 T N -2.554 111.839 114.554 -0.268 0.000 2.912 62 T HA 0.630 4.977 4.350 -0.004 0.000 0.280 62 T C -0.408 174.018 174.700 -0.457 0.000 0.989 62 T CA -0.575 61.411 62.100 -0.190 0.000 0.995 62 T CB 0.333 69.261 68.868 0.100 0.000 1.077 62 T HN 0.404 nan 8.240 nan 0.000 0.531 63 F N -0.369 119.604 119.950 0.038 0.000 2.577 63 F HA 0.426 4.950 4.527 -0.005 0.000 0.318 63 F C 1.017 176.779 175.800 -0.064 0.000 1.065 63 F CA -1.145 56.860 58.000 0.007 0.000 0.929 63 F CB 1.854 40.837 39.000 -0.028 0.000 1.237 63 F HN 0.524 nan 8.300 nan 0.000 0.468 64 D N 0.471 120.991 120.400 0.200 0.000 2.213 64 D HA 0.070 4.708 4.640 -0.004 0.000 0.205 64 D C 0.024 176.322 176.300 -0.002 0.000 0.961 64 D CA 1.279 55.344 54.000 0.109 0.000 0.853 64 D CB 0.568 41.480 40.800 0.186 0.000 0.967 64 D HN 0.033 nan 8.370 nan 0.000 0.496 65 V N 1.372 121.305 119.914 0.031 0.000 2.709 65 V HA 0.418 4.536 4.120 -0.004 0.000 0.308 65 V C -0.337 175.689 176.094 -0.115 0.000 1.062 65 V CA -0.725 61.526 62.300 -0.082 0.000 0.901 65 V CB 2.822 34.598 31.823 -0.077 0.000 1.003 65 V HN -0.122 nan 8.190 nan 0.000 0.425 66 I N 5.130 125.582 120.570 -0.198 0.000 2.468 66 I HA 0.491 4.659 4.170 -0.004 0.000 0.285 66 I C -0.862 175.128 176.117 -0.212 0.000 1.039 66 I CA -0.341 60.832 61.300 -0.212 0.000 1.074 66 I CB 2.056 39.935 38.000 -0.203 0.000 1.228 66 I HN 0.446 nan 8.210 nan 0.000 0.436 67 I N 7.093 127.551 120.570 -0.187 0.000 2.307 67 I HA 0.365 4.533 4.170 -0.004 0.000 0.289 67 I C -0.139 175.908 176.117 -0.118 0.000 1.021 67 I CA -0.346 60.864 61.300 -0.150 0.000 1.224 67 I CB 0.898 38.834 38.000 -0.107 0.000 1.376 67 I HN 0.360 nan 8.210 nan 0.000 0.470 68 I N 6.198 126.709 120.570 -0.100 0.000 2.325 68 I HA 0.381 4.548 4.170 -0.004 0.000 0.291 68 I C 0.601 176.681 176.117 -0.063 0.000 1.019 68 I CA -0.077 61.180 61.300 -0.071 0.000 1.302 68 I CB 1.340 39.307 38.000 -0.054 0.000 1.401 68 I HN 0.660 nan 8.210 nan 0.000 0.485 69 A N 7.171 129.956 122.820 -0.057 0.000 3.105 69 A HA 0.541 4.859 4.320 -0.004 0.000 0.297 69 A C -0.126 177.427 177.584 -0.052 0.000 0.977 69 A CA -0.410 51.595 52.037 -0.053 0.000 1.020 69 A CB 0.047 19.018 19.000 -0.048 0.000 1.098 69 A HN 0.527 nan 8.150 nan 0.000 0.497 70 V N -2.893 116.987 119.914 -0.056 0.000 3.193 70 V HA 0.640 4.758 4.120 -0.004 0.000 0.320 70 V C 0.066 176.093 176.094 -0.110 0.000 1.112 70 V CA -1.320 60.939 62.300 -0.068 0.000 1.026 70 V CB 0.857 32.651 31.823 -0.047 0.000 1.128 70 V HN 0.343 nan 8.190 nan 0.000 0.452 71 K N 1.238 121.532 120.400 -0.177 0.000 2.436 71 K HA 0.210 4.528 4.320 -0.004 0.000 0.275 71 K C 1.659 178.066 176.600 -0.321 0.000 0.999 71 K CA 0.909 57.013 56.287 -0.305 0.000 0.980 71 K CB 0.867 33.034 32.500 -0.554 0.000 0.919 71 K HN 1.053 nan 8.250 nan 0.000 0.484 72 T N -0.155 114.271 114.554 -0.214 0.000 2.649 72 T HA -0.300 4.047 4.350 -0.004 0.000 0.268 72 T C 1.582 176.226 174.700 -0.093 0.000 1.036 72 T CA 1.975 64.008 62.100 -0.112 0.000 1.157 72 T CB -0.653 68.198 68.868 -0.029 0.000 0.861 72 T HN 0.802 nan 8.240 nan 0.000 0.445 73 H N 0.599 119.673 119.070 0.007 0.000 2.563 73 H HA 0.187 4.741 4.556 -0.004 0.000 0.272 73 H C 1.567 176.896 175.328 0.002 0.000 1.005 73 H CA 0.687 56.737 56.048 0.004 0.000 1.171 73 H CB -0.290 29.482 29.762 0.016 0.000 1.351 73 H HN 0.500 nan 8.280 nan 0.000 0.602 74 Q N 0.272 119.968 119.800 -0.173 0.000 2.319 74 Q HA 0.085 4.423 4.340 -0.004 0.000 0.202 74 Q C 1.844 177.830 176.000 -0.025 0.000 0.896 74 Q CA -0.208 55.565 55.803 -0.051 0.000 0.942 74 Q CB 0.463 29.146 28.738 -0.091 0.000 1.083 74 Q HN 0.238 nan 8.270 nan 0.000 0.510 75 L N 1.037 122.230 121.223 -0.050 0.000 2.093 75 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 75 L C 1.321 178.167 176.870 -0.039 0.000 1.085 75 L CA 1.871 56.684 54.840 -0.045 0.000 0.755 75 L CB -0.131 41.889 42.059 -0.066 0.000 0.904 75 L HN 0.091 nan 8.230 nan 0.000 0.435 76 D N -0.146 120.219 120.400 -0.059 0.000 2.144 76 D HA -0.115 4.522 4.640 -0.004 0.000 0.199 76 D C 2.148 178.432 176.300 -0.027 0.000 0.984 76 D CA 1.394 55.354 54.000 -0.067 0.000 0.834 76 D CB -0.099 40.650 40.800 -0.085 0.000 0.955 76 D HN 0.485 nan 8.370 nan 0.000 0.465 77 A N 0.469 123.287 122.820 -0.003 0.000 2.066 77 A HA -0.054 4.263 4.320 -0.004 0.000 0.218 77 A C 2.398 179.993 177.584 0.018 0.000 1.157 77 A CA 0.605 52.645 52.037 0.005 0.000 0.670 77 A CB -0.320 18.708 19.000 0.047 0.000 0.804 77 A HN 0.134 nan 8.150 nan 0.000 0.453 78 V N 0.535 120.477 119.914 0.046 0.000 2.453 78 V HA -0.209 3.909 4.120 -0.004 0.000 0.247 78 V C 2.355 178.470 176.094 0.035 0.000 1.048 78 V CA 1.386 63.735 62.300 0.082 0.000 1.049 78 V CB -0.724 31.146 31.823 0.079 0.000 0.672 78 V HN 0.489 nan 8.190 nan 0.000 0.457 79 I N 0.494 121.071 120.570 0.011 0.000 2.113 79 I HA -0.177 3.990 4.170 -0.004 0.000 0.242 79 I C 0.172 176.298 176.117 0.015 0.000 1.064 79 I CA 1.809 63.133 61.300 0.038 0.000 1.320 79 I CB -2.902 35.128 38.000 0.049 0.000 1.028 79 I HN 0.344 nan 8.210 nan 0.000 0.406 80 P HA -0.131 nan 4.420 nan 0.000 0.218 80 P C 1.668 178.936 177.300 -0.053 0.000 1.149 80 P CA 1.465 64.502 63.100 -0.106 0.000 0.817 80 P CB -0.285 31.275 31.700 -0.233 0.000 0.785 81 H N -0.859 118.190 119.070 -0.036 0.000 2.421 81 H HA 0.011 4.564 4.556 -0.004 0.000 0.298 81 H C 2.010 177.408 175.328 0.115 0.000 1.087 81 H CA 0.938 56.962 56.048 -0.039 0.000 1.330 81 H CB -0.806 28.679 29.762 -0.462 0.000 1.388 81 H HN 0.185 nan 8.280 nan 0.000 0.526 82 L N 0.272 121.605 121.223 0.184 0.000 2.141 82 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 82 L C 2.450 179.453 176.870 0.222 0.000 1.094 82 L CA 1.099 56.023 54.840 0.140 0.000 0.763 82 L CB -0.588 41.535 42.059 0.107 0.000 0.908 82 L HN 0.204 nan 8.230 nan 0.000 0.437 83 T N -1.047 113.638 114.554 0.219 0.000 2.737 83 T HA -0.224 4.123 4.350 -0.004 0.000 0.269 83 T C 1.536 176.167 174.700 -0.116 0.000 1.040 83 T CA 1.676 63.807 62.100 0.051 0.000 1.142 83 T CB -0.251 68.488 68.868 -0.214 0.000 0.861 83 T HN 0.313 nan 8.240 nan 0.000 0.456 84 Y N 0.037 120.426 120.300 0.148 0.000 2.436 84 Y HA 0.344 4.892 4.550 -0.003 0.000 0.288 84 Y C 2.044 178.028 175.900 0.140 0.000 1.112 84 Y CA 0.188 58.366 58.100 0.129 0.000 1.220 84 Y CB -0.080 38.447 38.460 0.111 0.000 1.073 84 Y HN 0.095 nan 8.280 nan 0.000 0.552 85 L N -0.808 120.588 121.223 0.289 0.000 2.375 85 L HA 0.209 4.546 4.340 -0.004 0.000 0.215 85 L C 0.994 177.977 176.870 0.189 0.000 1.108 85 L CA 0.024 55.033 54.840 0.282 0.000 0.830 85 L CB -0.240 42.017 42.059 0.330 0.000 0.959 85 L HN 0.047 nan 8.230 nan 0.000 0.457 86 A N -0.524 122.322 122.820 0.044 0.000 2.325 86 A HA 0.537 4.855 4.320 -0.004 0.000 0.333 86 A C -0.654 176.938 177.584 0.014 0.000 1.155 86 A CA -0.514 51.427 52.037 -0.159 0.000 0.814 86 A CB 0.357 18.942 19.000 -0.691 0.000 1.206 86 A HN 0.413 nan 8.150 nan 0.000 0.482 87 H N -1.485 117.623 119.070 0.063 0.000 2.649 87 H HA 0.576 5.129 4.556 -0.004 0.000 0.337 87 H C 0.748 176.213 175.328 0.229 0.000 1.282 87 H CA -0.087 56.043 56.048 0.138 0.000 1.333 87 H CB 0.519 30.322 29.762 0.067 0.000 1.787 87 H HN 0.621 nan 8.280 nan 0.000 0.632 88 E N -0.690 119.756 120.200 0.410 0.000 2.130 88 E HA -0.212 4.136 4.350 -0.004 0.000 0.196 88 E C 0.423 177.196 176.600 0.288 0.000 0.998 88 E CA 1.709 58.294 56.400 0.308 0.000 0.806 88 E CB 0.030 29.839 29.700 0.181 0.000 0.738 88 E HN 0.671 nan 8.360 nan 0.000 0.459 89 D N -0.144 120.460 120.400 0.341 0.000 2.349 89 D HA 0.011 4.648 4.640 -0.004 0.000 0.214 89 D C -0.132 176.200 176.300 0.052 0.000 1.063 89 D CA 0.157 54.285 54.000 0.214 0.000 0.847 89 D CB 0.371 41.321 40.800 0.250 0.000 0.933 89 D HN 0.032 nan 8.370 nan 0.000 0.513 90 T N 1.907 116.324 114.554 -0.228 0.000 2.891 90 T HA -0.052 4.296 4.350 -0.004 0.000 0.296 90 T C 0.295 174.885 174.700 -0.184 0.000 1.025 90 T CA -0.122 61.756 62.100 -0.370 0.000 1.149 90 T CB 0.674 69.209 68.868 -0.555 0.000 1.007 90 T HN -0.018 nan 8.240 nan 0.000 0.528 91 L N 6.133 127.266 121.223 -0.150 0.000 2.325 91 L HA 0.420 4.758 4.340 -0.004 0.000 0.284 91 L C -0.479 176.264 176.870 -0.211 0.000 1.089 91 L CA 0.190 54.942 54.840 -0.147 0.000 0.836 91 L CB -0.182 41.791 42.059 -0.144 0.000 1.184 91 L HN 0.547 nan 8.230 nan 0.000 0.444 92 I N 6.815 127.274 120.570 -0.185 0.000 2.321 92 I HA 0.318 4.486 4.170 -0.004 0.000 0.291 92 I C -0.355 175.665 176.117 -0.162 0.000 0.998 92 I CA -0.346 60.836 61.300 -0.196 0.000 1.227 92 I CB 1.101 38.985 38.000 -0.194 0.000 1.368 92 I HN 0.514 nan 8.210 nan 0.000 0.466 93 I N 7.174 127.628 120.570 -0.193 0.000 2.362 93 I HA 0.283 4.450 4.170 -0.004 0.000 0.289 93 I C -0.231 175.817 176.117 -0.116 0.000 0.994 93 I CA -0.499 60.701 61.300 -0.167 0.000 1.158 93 I CB 1.631 39.483 38.000 -0.247 0.000 1.315 93 I HN 0.387 nan 8.210 nan 0.000 0.451 94 L N 6.660 127.835 121.223 -0.080 0.000 2.328 94 L HA 0.367 4.705 4.340 -0.004 0.000 0.280 94 L C 0.680 177.511 176.870 -0.064 0.000 1.111 94 L CA -0.363 54.439 54.840 -0.063 0.000 0.909 94 L CB 0.662 42.694 42.059 -0.044 0.000 1.277 94 L HN 0.716 nan 8.230 nan 0.000 0.433 95 A N 4.880 127.663 122.820 -0.063 0.000 2.915 95 A HA 0.384 4.702 4.320 -0.004 0.000 0.292 95 A C -0.028 177.518 177.584 -0.063 0.000 1.632 95 A CA 0.076 52.081 52.037 -0.053 0.000 1.337 95 A CB -0.038 18.941 19.000 -0.036 0.000 1.111 95 A HN 0.740 nan 8.150 nan 0.000 0.569 96 Q N 1.054 120.808 119.800 -0.077 0.000 2.482 96 Q HA 0.261 4.599 4.340 -0.004 0.000 0.286 96 Q C -0.940 174.995 176.000 -0.109 0.000 1.007 96 Q CA -0.919 54.833 55.803 -0.085 0.000 0.801 96 Q CB 1.446 30.137 28.738 -0.078 0.000 1.455 96 Q HN 0.706 nan 8.270 nan 0.000 0.398 97 N N 0.058 118.695 118.700 -0.106 0.000 2.381 97 N HA 0.501 5.239 4.740 -0.004 0.000 0.254 97 N C 0.308 175.736 175.510 -0.138 0.000 1.264 97 N CA 1.326 54.303 53.050 -0.122 0.000 0.942 97 N CB 0.794 39.229 38.487 -0.087 0.000 1.190 97 N HN 0.874 nan 8.380 nan 0.000 0.495 98 G N -0.179 108.512 108.800 -0.182 0.000 2.642 98 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.231 98 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.231 98 G C -1.156 173.537 174.900 -0.344 0.000 1.338 98 G CA -0.349 44.602 45.100 -0.248 0.000 0.883 98 G HN 0.577 nan 8.290 nan 0.000 0.570 99 Y N 1.757 121.738 120.300 -0.531 0.000 2.686 99 Y HA 0.505 5.053 4.550 -0.004 0.000 0.331 99 Y C 1.156 176.893 175.900 -0.272 0.000 0.996 99 Y CA -0.349 57.438 58.100 -0.522 0.000 1.293 99 Y CB 0.637 38.495 38.460 -1.003 0.000 1.092 99 Y HN 0.974 nan 8.280 nan 0.000 0.524 100 G N 2.273 111.138 108.800 0.107 0.000 2.340 100 G HA2 0.084 4.041 3.960 -0.004 0.000 0.245 100 G HA3 0.084 4.041 3.960 -0.004 0.000 0.245 100 G C -0.419 174.568 174.900 0.145 0.000 1.294 100 G CA -0.383 44.771 45.100 0.091 0.000 0.896 100 G HN 0.539 nan 8.290 nan 0.000 0.522 101 Q N 3.005 122.874 119.800 0.116 0.000 2.844 101 Q HA 0.114 4.451 4.340 -0.004 0.000 0.235 101 Q C 1.588 177.667 176.000 0.131 0.000 1.336 101 Q CA -0.624 55.253 55.803 0.123 0.000 1.026 101 Q CB 0.720 29.548 28.738 0.150 0.000 1.513 101 Q HN 0.555 nan 8.270 nan 0.000 0.577 102 L N 1.543 122.833 121.223 0.111 0.000 2.261 102 L HA -0.157 4.180 4.340 -0.004 0.000 0.216 102 L C 2.775 179.703 176.870 0.097 0.000 1.114 102 L CA 2.334 57.233 54.840 0.098 0.000 0.777 102 L CB -1.057 41.053 42.059 0.085 0.000 0.910 102 L HN 0.769 nan 8.230 nan 0.000 0.440 103 E N -1.620 118.628 120.200 0.079 0.000 2.268 103 E HA -0.250 4.097 4.350 -0.004 0.000 0.195 103 E C 2.034 178.661 176.600 0.045 0.000 0.995 103 E CA 1.318 57.743 56.400 0.043 0.000 0.836 103 E CB -1.248 28.455 29.700 0.005 0.000 0.763 103 E HN 0.723 nan 8.360 nan 0.000 0.491 104 H N -1.131 117.959 119.070 0.033 0.000 2.543 104 H HA 0.193 4.747 4.556 -0.004 0.000 0.286 104 H C 0.245 175.599 175.328 0.042 0.000 1.037 104 H CA 0.343 56.409 56.048 0.031 0.000 1.250 104 H CB -0.027 29.754 29.762 0.032 0.000 1.373 104 H HN 0.355 nan 8.280 nan 0.000 0.580 105 I N 2.802 123.485 120.570 0.188 0.000 2.307 105 I HA 0.132 4.300 4.170 -0.004 0.000 0.289 105 I C -1.829 174.391 176.117 0.172 0.000 1.021 105 I CA -2.047 59.366 61.300 0.189 0.000 1.224 105 I CB 1.678 39.782 38.000 0.173 0.000 1.376 105 I HN 0.007 nan 8.210 nan 0.000 0.470 106 P HA 0.135 nan 4.420 nan 0.000 0.238 106 P C -0.838 176.188 177.300 -0.456 0.000 1.714 106 P CA 0.443 63.458 63.100 -0.141 0.000 0.908 106 P CB -0.549 31.017 31.700 -0.223 0.000 1.893 107 F N -0.556 119.390 119.950 -0.005 0.000 2.613 107 F HA 0.357 4.882 4.527 -0.004 0.000 0.310 107 F C 1.638 177.434 175.800 -0.005 0.000 1.085 107 F CA -0.944 57.050 58.000 -0.010 0.000 0.945 107 F CB 2.082 41.070 39.000 -0.020 0.000 1.298 107 F HN -0.297 nan 8.300 nan 0.000 0.455 108 K N 0.581 121.083 120.400 0.171 0.000 2.031 108 K HA 0.011 4.328 4.320 -0.004 0.000 0.205 108 K C -0.156 176.501 176.600 0.095 0.000 1.049 108 K CA 1.192 57.538 56.287 0.098 0.000 0.939 108 K CB 0.022 32.569 32.500 0.080 0.000 0.717 108 K HN 0.466 nan 8.250 nan 0.000 0.438 109 N N 1.594 120.356 118.700 0.103 0.000 2.801 109 N HA 0.154 4.891 4.740 -0.004 0.000 0.235 109 N C -1.440 174.086 175.510 0.026 0.000 1.069 109 N CA -0.089 52.991 53.050 0.051 0.000 0.946 109 N CB 1.549 40.054 38.487 0.030 0.000 1.212 109 N HN -0.099 nan 8.380 nan 0.000 0.509 110 V N 1.170 121.104 119.914 0.034 0.000 2.709 110 V HA 0.595 4.712 4.120 -0.004 0.000 0.308 110 V C 0.087 176.187 176.094 0.010 0.000 1.062 110 V CA -0.923 61.387 62.300 0.018 0.000 0.901 110 V CB 1.853 33.710 31.823 0.057 0.000 1.003 110 V HN 0.727 nan 8.190 nan 0.000 0.425 111 C N 2.438 121.729 119.300 -0.015 0.000 3.086 111 C HA 0.756 5.213 4.460 -0.004 0.000 0.311 111 C C -0.679 174.298 174.990 -0.022 0.000 1.260 111 C CA -0.897 58.117 59.018 -0.006 0.000 1.426 111 C CB 1.367 29.103 27.740 -0.008 0.000 1.826 111 C HN 0.944 nan 8.230 nan 0.000 0.474 112 Q N 1.394 121.186 119.800 -0.015 0.000 2.261 112 Q HA 0.613 4.951 4.340 -0.004 0.000 0.252 112 Q C -0.108 175.869 176.000 -0.038 0.000 0.915 112 Q CA -0.082 55.699 55.803 -0.038 0.000 0.915 112 Q CB 1.440 30.143 28.738 -0.059 0.000 1.204 112 Q HN 1.097 nan 8.270 nan 0.000 0.421 113 A N 3.492 126.286 122.820 -0.043 0.000 2.305 113 A HA 0.538 4.856 4.320 -0.004 0.000 0.322 113 A C -0.850 176.707 177.584 -0.045 0.000 1.187 113 A CA -0.623 51.401 52.037 -0.021 0.000 0.825 113 A CB 1.251 20.248 19.000 -0.005 0.000 1.164 113 A HN 0.577 nan 8.150 nan 0.000 0.498 114 V N 2.943 122.841 119.914 -0.027 0.000 2.465 114 V HA 0.360 4.478 4.120 -0.004 0.000 0.279 114 V C -0.102 175.936 176.094 -0.095 0.000 1.045 114 V CA -0.264 61.988 62.300 -0.080 0.000 0.938 114 V CB 1.336 33.151 31.823 -0.014 0.000 0.986 114 V HN 0.613 nan 8.190 nan 0.000 0.467 115 V N 5.582 125.359 119.914 -0.229 0.000 2.459 115 V HA 0.435 4.552 4.120 -0.004 0.000 0.295 115 V C -1.050 174.835 176.094 -0.348 0.000 1.029 115 V CA -0.637 61.568 62.300 -0.159 0.000 0.874 115 V CB 1.440 33.204 31.823 -0.098 0.000 0.985 115 V HN 0.779 nan 8.190 nan 0.000 0.438 116 Y N 5.193 125.546 120.300 0.088 0.000 2.748 116 Y HA 0.669 5.217 4.550 -0.004 0.000 0.359 116 Y C -0.196 175.758 175.900 0.090 0.000 1.030 116 Y CA -0.423 57.738 58.100 0.102 0.000 1.169 116 Y CB 0.924 39.457 38.460 0.122 0.000 1.127 116 Y HN 0.458 nan 8.280 nan 0.000 0.644 117 I N 1.271 121.932 120.570 0.152 0.000 2.534 117 I HA 0.321 4.488 4.170 -0.004 0.000 0.286 117 I C -0.714 175.444 176.117 0.068 0.000 1.094 117 I CA -0.431 60.941 61.300 0.118 0.000 1.055 117 I CB 1.988 40.052 38.000 0.105 0.000 1.225 117 I HN 0.154 nan 8.210 nan 0.000 0.435 118 S N 3.561 119.271 115.700 0.018 0.000 2.454 118 S HA 0.934 5.402 4.470 -0.004 0.000 0.306 118 S C 0.056 174.518 174.600 -0.230 0.000 1.100 118 S CA -0.639 57.548 58.200 -0.022 0.000 1.087 118 S CB 1.986 65.213 63.200 0.045 0.000 1.019 118 S HN 0.918 nan 8.310 nan 0.000 0.480 119 G N 1.615 110.185 108.800 -0.383 0.000 2.488 119 G HA2 0.612 4.569 3.960 -0.004 0.000 0.301 119 G HA3 0.612 4.569 3.960 -0.004 0.000 0.301 119 G C -2.331 172.142 174.900 -0.711 0.000 1.339 119 G CA -0.904 43.647 45.100 -0.916 0.000 0.803 119 G HN 0.663 nan 8.290 nan 0.000 0.482 120 Q N -1.075 118.279 119.800 -0.744 0.000 2.456 120 Q HA 0.741 5.078 4.340 -0.004 0.000 0.284 120 Q C -1.087 174.716 176.000 -0.328 0.000 1.061 120 Q CA -1.179 54.303 55.803 -0.535 0.000 0.799 120 Q CB 2.887 31.151 28.738 -0.790 0.000 1.445 120 Q HN 0.531 nan 8.270 nan 0.000 0.411 121 K N 0.960 121.220 120.400 -0.232 0.000 2.292 121 K HA 0.524 4.842 4.320 -0.004 0.000 0.257 121 K C -1.578 174.964 176.600 -0.098 0.000 0.940 121 K CA -0.650 55.567 56.287 -0.117 0.000 0.811 121 K CB 1.521 33.987 32.500 -0.056 0.000 1.120 121 K HN 0.566 nan 8.250 nan 0.000 0.428 122 K N 2.700 123.052 120.400 -0.081 0.000 2.507 122 K HA 0.388 4.706 4.320 -0.004 0.000 0.252 122 K C 0.019 176.579 176.600 -0.067 0.000 0.943 122 K CA 0.180 56.416 56.287 -0.085 0.000 0.808 122 K CB 1.703 34.171 32.500 -0.054 0.000 1.142 122 K HN 0.864 nan 8.250 nan 0.000 0.426 123 G N 2.981 111.725 108.800 -0.092 0.000 2.660 123 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.321 123 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.321 123 G C -0.044 174.833 174.900 -0.038 0.000 1.246 123 G CA 0.594 45.658 45.100 -0.060 0.000 1.000 123 G HN 0.681 nan 8.290 nan 0.000 0.550 124 D N 0.680 121.066 120.400 -0.022 0.000 2.615 124 D HA 0.455 5.093 4.640 -0.004 0.000 0.236 124 D C -0.055 176.242 176.300 -0.006 0.000 1.233 124 D CA 0.159 54.151 54.000 -0.014 0.000 0.829 124 D CB 0.691 41.483 40.800 -0.013 0.000 1.024 124 D HN 0.307 nan 8.370 nan 0.000 0.490 125 V N 0.946 120.860 119.914 -0.000 0.000 2.444 125 V HA 0.347 4.464 4.120 -0.004 0.000 0.294 125 V C 0.120 176.224 176.094 0.017 0.000 1.022 125 V CA -0.823 61.492 62.300 0.026 0.000 0.850 125 V CB 2.462 34.331 31.823 0.076 0.000 0.992 125 V HN -0.203 nan 8.190 nan 0.000 0.426 126 V N 3.884 123.820 119.914 0.037 0.000 2.398 126 V HA 0.499 4.616 4.120 -0.004 0.000 0.286 126 V C 0.227 176.293 176.094 -0.047 0.000 1.026 126 V CA -0.236 62.073 62.300 0.016 0.000 0.868 126 V CB 2.114 34.026 31.823 0.149 0.000 0.982 126 V HN 0.933 nan 8.190 nan 0.000 0.443 127 T N 4.445 118.896 114.554 -0.172 0.000 2.772 127 T HA 0.311 4.659 4.350 -0.004 0.000 0.288 127 T C -0.359 174.069 174.700 -0.453 0.000 0.994 127 T CA -0.230 61.712 62.100 -0.264 0.000 0.951 127 T CB 0.225 68.953 68.868 -0.233 0.000 0.933 127 T HN 0.731 nan 8.240 nan 0.000 0.447 128 H N 3.940 122.739 119.070 -0.451 0.000 2.646 128 H HA 0.187 4.741 4.556 -0.004 0.000 0.325 128 H C -0.302 174.903 175.328 -0.206 0.000 1.075 128 H CA -0.235 55.608 56.048 -0.343 0.000 1.421 128 H CB 0.457 30.133 29.762 -0.143 0.000 1.461 128 H HN 0.473 nan 8.280 nan 0.000 0.525 129 F N 3.295 122.828 119.950 -0.695 0.000 2.222 129 F HA 0.314 4.838 4.527 -0.004 0.000 0.285 129 F C 1.321 176.752 175.800 -0.616 0.000 1.068 129 F CA 0.375 58.073 58.000 -0.503 0.000 1.265 129 F CB 0.095 38.918 39.000 -0.296 0.000 1.087 129 F HN 0.414 nan 8.300 nan 0.000 0.511 130 R N 0.190 120.344 120.500 -0.578 0.000 2.664 130 R HA 0.269 4.607 4.340 -0.004 0.000 0.266 130 R C -1.990 174.203 176.300 -0.179 0.000 1.046 130 R CA -0.530 55.399 56.100 -0.285 0.000 0.885 130 R CB 1.688 31.976 30.300 -0.020 0.000 1.254 130 R HN 0.135 nan 8.270 nan 0.000 0.465 131 D N 0.605 120.972 120.400 -0.056 0.000 10.696 131 D HA -0.185 4.453 4.640 -0.004 0.000 0.338 131 D C -0.989 175.198 176.300 -0.188 0.000 3.143 131 D CA 0.675 54.684 54.000 0.015 0.000 2.699 131 D CB -0.346 40.535 40.800 0.136 0.000 1.231 131 D HN 0.603 nan 8.370 nan 0.000 0.946 132 Y N -0.542 119.891 120.300 0.223 0.000 2.809 132 Y HA 0.164 4.711 4.550 -0.004 0.000 0.251 132 Y C 0.698 176.675 175.900 0.129 0.000 1.136 132 Y CA -0.395 57.790 58.100 0.142 0.000 1.185 132 Y CB 0.655 39.165 38.460 0.083 0.000 1.260 132 Y HN 0.282 nan 8.280 nan 0.000 0.576 133 Q N 1.674 121.635 119.800 0.267 0.000 2.257 133 Q HA 0.656 4.993 4.340 -0.004 0.000 0.255 133 Q C -1.363 174.773 176.000 0.227 0.000 0.920 133 Q CA -0.477 55.472 55.803 0.243 0.000 0.927 133 Q CB 1.014 29.904 28.738 0.254 0.000 1.229 133 Q HN 0.360 nan 8.270 nan 0.000 0.433 134 L N 4.359 125.695 121.223 0.189 0.000 2.349 134 L HA 0.583 4.920 4.340 -0.004 0.000 0.278 134 L C -0.542 176.424 176.870 0.160 0.000 0.996 134 L CA -0.707 54.231 54.840 0.163 0.000 0.825 134 L CB 1.812 43.966 42.059 0.158 0.000 1.243 134 L HN 0.570 nan 8.230 nan 0.000 0.412 135 R N 4.475 125.069 120.500 0.156 0.000 2.229 135 R HA 0.719 5.057 4.340 -0.004 0.000 0.332 135 R C -0.937 175.420 176.300 0.095 0.000 0.989 135 R CA -0.384 55.797 56.100 0.136 0.000 0.842 135 R CB 1.451 31.854 30.300 0.172 0.000 1.119 135 R HN 0.500 nan 8.270 nan 0.000 0.456 136 I N 1.284 121.909 120.570 0.091 0.000 2.892 136 I HA 0.167 4.335 4.170 -0.004 0.000 0.306 136 I C -0.216 175.941 176.117 0.066 0.000 1.078 136 I CA -1.365 59.978 61.300 0.071 0.000 1.032 136 I CB 2.225 40.279 38.000 0.088 0.000 1.229 136 I HN 0.369 nan 8.210 nan 0.000 0.435 137 Q N 3.088 122.919 119.800 0.052 0.000 2.300 137 Q HA -0.007 4.331 4.340 -0.004 0.000 0.280 137 Q C -0.563 175.471 176.000 0.057 0.000 1.033 137 Q CA 0.347 56.182 55.803 0.053 0.000 0.903 137 Q CB 0.437 29.203 28.738 0.048 0.000 1.195 137 Q HN 0.374 nan 8.270 nan 0.000 0.386 138 D N 2.953 123.386 120.400 0.055 0.000 2.358 138 D HA 0.137 4.774 4.640 -0.004 0.000 0.258 138 D C -0.867 175.463 176.300 0.049 0.000 1.223 138 D CA 0.323 54.354 54.000 0.053 0.000 0.886 138 D CB -0.025 40.803 40.800 0.046 0.000 1.120 138 D HN 0.750 nan 8.370 nan 0.000 0.482 139 N N 0.824 119.556 118.700 0.052 0.000 3.179 139 N HA 0.410 5.147 4.740 -0.004 0.000 0.250 139 N C 0.274 175.815 175.510 0.051 0.000 1.507 139 N CA -0.422 52.656 53.050 0.047 0.000 0.883 139 N CB 0.439 38.953 38.487 0.044 0.000 1.435 139 N HN 0.045 nan 8.380 nan 0.000 0.532 140 A N 0.081 122.929 122.820 0.046 0.000 1.883 140 A HA -0.069 4.248 4.320 -0.004 0.000 0.217 140 A C 1.769 179.389 177.584 0.060 0.000 1.186 140 A CA 1.610 53.676 52.037 0.048 0.000 0.624 140 A CB -1.234 17.791 19.000 0.042 0.000 0.822 140 A HN 0.581 nan 8.150 nan 0.000 0.444 141 L N -1.522 119.737 121.223 0.060 0.000 2.109 141 L HA -0.097 4.241 4.340 -0.004 0.000 0.207 141 L C 2.761 179.693 176.870 0.103 0.000 1.086 141 L CA 1.651 56.533 54.840 0.070 0.000 0.760 141 L CB -0.571 41.517 42.059 0.048 0.000 0.910 141 L HN 0.429 nan 8.230 nan 0.000 0.437 142 T N -0.865 113.748 114.554 0.098 0.000 2.995 142 T HA -0.099 4.248 4.350 -0.004 0.000 0.269 142 T C 2.072 176.877 174.700 0.176 0.000 1.091 142 T CA 0.994 63.185 62.100 0.151 0.000 1.128 142 T CB 0.021 68.954 68.868 0.108 0.000 0.891 142 T HN 0.203 nan 8.240 nan 0.000 0.492 143 R N 0.236 120.804 120.500 0.113 0.000 2.073 143 R HA -0.008 4.329 4.340 -0.004 0.000 0.229 143 R C 2.624 178.969 176.300 0.075 0.000 1.120 143 R CA 1.320 57.468 56.100 0.080 0.000 0.967 143 R CB -0.232 30.102 30.300 0.056 0.000 0.862 143 R HN 0.501 nan 8.270 nan 0.000 0.436 144 Q N -0.093 119.763 119.800 0.094 0.000 2.061 144 Q HA -0.220 4.118 4.340 -0.004 0.000 0.204 144 Q C 1.869 177.937 176.000 0.112 0.000 0.984 144 Q CA 1.723 57.580 55.803 0.089 0.000 0.846 144 Q CB -0.157 28.640 28.738 0.098 0.000 0.902 144 Q HN 0.260 nan 8.270 nan 0.000 0.421 145 F N 1.352 121.312 119.950 0.016 0.000 2.102 145 F HA -0.182 4.343 4.527 -0.004 0.000 0.298 145 F C 2.403 178.209 175.800 0.009 0.000 1.105 145 F CA 1.606 59.614 58.000 0.013 0.000 1.239 145 F CB -0.358 38.648 39.000 0.011 0.000 0.991 145 F HN -0.000 nan 8.300 nan 0.000 0.474 146 R N 0.799 121.220 120.500 -0.132 0.000 2.103 146 R HA -0.188 4.150 4.340 -0.004 0.000 0.242 146 R C 1.668 177.857 176.300 -0.185 0.000 1.142 146 R CA 2.236 58.216 56.100 -0.201 0.000 0.960 146 R CB -1.016 29.264 30.300 -0.032 0.000 0.858 146 R HN 0.324 nan 8.270 nan 0.000 0.439 147 D N 0.552 120.892 120.400 -0.101 0.000 2.123 147 D HA -0.144 4.493 4.640 -0.004 0.000 0.200 147 D C 1.899 178.142 176.300 -0.095 0.000 0.976 147 D CA 0.700 54.656 54.000 -0.073 0.000 0.831 147 D CB -0.345 40.440 40.800 -0.025 0.000 0.974 147 D HN 0.159 nan 8.370 nan 0.000 0.469 148 L N 0.432 121.592 121.223 -0.104 0.000 2.079 148 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 148 L C 1.787 178.564 176.870 -0.154 0.000 1.081 148 L CA 1.343 56.127 54.840 -0.093 0.000 0.752 148 L CB -0.034 41.998 42.059 -0.044 0.000 0.896 148 L HN -0.131 nan 8.230 nan 0.000 0.433 149 V N 0.593 120.338 119.914 -0.281 0.000 3.596 149 V HA -0.063 4.054 4.120 -0.004 0.000 0.289 149 V C 2.154 178.122 176.094 -0.211 0.000 1.336 149 V CA 0.818 62.937 62.300 -0.302 0.000 1.137 149 V CB -0.279 31.197 31.823 -0.579 0.000 0.966 149 V HN 0.710 nan 8.190 nan 0.000 0.428 150 Q N -0.288 119.415 119.800 -0.161 0.000 2.226 150 Q HA -0.206 4.132 4.340 -0.004 0.000 0.204 150 Q C 0.973 176.915 176.000 -0.097 0.000 0.975 150 Q CA 1.794 57.528 55.803 -0.115 0.000 0.866 150 Q CB -0.228 28.459 28.738 -0.085 0.000 0.915 150 Q HN 0.499 nan 8.270 nan 0.000 0.440 151 D N 1.542 121.883 120.400 -0.097 0.000 2.363 151 D HA -0.010 4.628 4.640 -0.004 0.000 0.226 151 D C 0.559 176.795 176.300 -0.106 0.000 1.020 151 D CA 0.726 54.673 54.000 -0.089 0.000 0.892 151 D CB 0.225 40.977 40.800 -0.080 0.000 0.900 151 D HN 0.379 nan 8.370 nan 0.000 0.531 152 S N -0.294 115.332 115.700 -0.124 0.000 2.713 152 S HA 0.180 4.648 4.470 -0.004 0.000 0.283 152 S C 1.108 175.614 174.600 -0.157 0.000 1.161 152 S CA -0.695 57.418 58.200 -0.144 0.000 0.999 152 S CB 2.148 65.260 63.200 -0.148 0.000 1.039 152 S HN -0.189 nan 8.310 nan 0.000 0.548 153 Q N -0.307 119.361 119.800 -0.221 0.000 2.364 153 Q HA 0.095 4.432 4.340 -0.004 0.000 0.207 153 Q C 0.200 176.053 176.000 -0.245 0.000 0.970 153 Q CA 0.553 56.155 55.803 -0.335 0.000 0.888 153 Q CB -0.347 27.989 28.738 -0.670 0.000 0.951 153 Q HN 0.610 nan 8.270 nan 0.000 0.469 154 I N 2.545 123.041 120.570 -0.122 0.000 2.581 154 I HA -0.057 4.111 4.170 -0.004 0.000 0.285 154 I C 0.260 176.390 176.117 0.021 0.000 1.129 154 I CA -0.332 60.979 61.300 0.019 0.000 1.397 154 I CB -0.203 37.817 38.000 0.034 0.000 1.399 154 I HN -0.063 nan 8.210 nan 0.000 0.537 155 D N 7.864 128.322 120.400 0.097 0.000 2.365 155 D HA 0.200 4.837 4.640 -0.004 0.000 0.237 155 D C -0.213 176.138 176.300 0.086 0.000 1.190 155 D CA -0.353 53.695 54.000 0.078 0.000 0.867 155 D CB 0.488 41.355 40.800 0.112 0.000 1.050 155 D HN 0.161 nan 8.370 nan 0.000 0.491 156 I N 5.127 125.724 120.570 0.045 0.000 2.301 156 I HA 0.158 4.326 4.170 -0.004 0.000 0.292 156 I C -0.105 176.051 176.117 0.065 0.000 1.046 156 I CA -0.723 60.617 61.300 0.068 0.000 1.282 156 I CB 0.938 38.957 38.000 0.032 0.000 1.409 156 I HN 0.160 nan 8.210 nan 0.000 0.484 157 V N 7.675 127.640 119.914 0.086 0.000 2.370 157 V HA 0.368 4.486 4.120 -0.004 0.000 0.279 157 V C 0.394 176.533 176.094 0.076 0.000 1.029 157 V CA -0.651 61.691 62.300 0.070 0.000 0.870 157 V CB 1.715 33.578 31.823 0.068 0.000 0.984 157 V HN 0.439 nan 8.190 nan 0.000 0.451 158 L N 4.199 125.460 121.223 0.062 0.000 2.312 158 L HA 0.580 4.918 4.340 -0.004 0.000 0.281 158 L C 0.009 176.911 176.870 0.053 0.000 1.070 158 L CA -0.326 54.552 54.840 0.064 0.000 0.805 158 L CB 1.276 43.372 42.059 0.060 0.000 1.174 158 L HN 0.585 nan 8.230 nan 0.000 0.434 159 E N 0.669 120.902 120.200 0.056 0.000 2.183 159 E HA 0.441 4.789 4.350 -0.004 0.000 0.271 159 E C 0.326 176.955 176.600 0.048 0.000 0.919 159 E CA -0.150 56.281 56.400 0.052 0.000 0.781 159 E CB 2.072 31.808 29.700 0.060 0.000 1.140 159 E HN 0.608 nan 8.360 nan 0.000 0.402 160 A N 4.324 127.169 122.820 0.042 0.000 1.898 160 A HA -0.096 4.222 4.320 -0.004 0.000 0.216 160 A C 0.794 178.406 177.584 0.046 0.000 1.181 160 A CA 1.094 53.155 52.037 0.040 0.000 0.620 160 A CB -0.073 18.947 19.000 0.033 0.000 0.819 160 A HN 0.597 nan 8.150 nan 0.000 0.442 161 N N -0.664 118.068 118.700 0.053 0.000 2.504 161 N HA 0.317 5.054 4.740 -0.004 0.000 0.280 161 N C -0.192 175.364 175.510 0.077 0.000 1.052 161 N CA -0.377 52.711 53.050 0.064 0.000 0.887 161 N CB 1.483 40.007 38.487 0.063 0.000 1.323 161 N HN 0.062 nan 8.380 nan 0.000 0.509 162 I N 3.839 124.453 120.570 0.075 0.000 2.761 162 I HA -0.086 4.082 4.170 -0.004 0.000 0.261 162 I C 1.922 178.081 176.117 0.071 0.000 1.198 162 I CA 1.188 62.528 61.300 0.066 0.000 1.482 162 I CB 0.146 38.173 38.000 0.044 0.000 1.100 162 I HN 0.585 nan 8.210 nan 0.000 0.445 163 Q N -0.077 119.788 119.800 0.108 0.000 2.135 163 Q HA -0.271 4.067 4.340 -0.004 0.000 0.204 163 Q C 2.184 178.331 176.000 0.245 0.000 0.981 163 Q CA 1.893 57.796 55.803 0.168 0.000 0.856 163 Q CB -0.461 28.441 28.738 0.274 0.000 0.902 163 Q HN 0.608 nan 8.270 nan 0.000 0.425 164 Q N -0.436 119.492 119.800 0.213 0.000 2.050 164 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 164 Q C 1.904 178.154 176.000 0.416 0.000 0.980 164 Q CA 1.539 57.519 55.803 0.295 0.000 0.840 164 Q CB -0.212 28.648 28.738 0.203 0.000 0.898 164 Q HN 0.438 nan 8.270 nan 0.000 0.424 165 A N 0.485 123.458 122.820 0.255 0.000 1.902 165 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 165 A C 1.992 179.720 177.584 0.240 0.000 1.181 165 A CA 1.312 53.496 52.037 0.245 0.000 0.623 165 A CB -0.685 18.409 19.000 0.155 0.000 0.818 165 A HN 0.480 nan 8.150 nan 0.000 0.443 166 I N -2.585 118.038 120.570 0.087 0.000 2.127 166 I HA -0.319 3.849 4.170 -0.004 0.000 0.241 166 I C 2.486 178.574 176.117 -0.048 0.000 1.075 166 I CA 1.664 62.886 61.300 -0.130 0.000 1.334 166 I CB -0.358 37.348 38.000 -0.490 0.000 1.040 166 I HN 0.559 nan 8.210 nan 0.000 0.405 167 W N -0.114 121.247 121.300 0.102 0.000 2.363 167 W HA -0.272 4.386 4.660 -0.004 0.000 0.296 167 W C 2.645 179.409 176.519 0.408 0.000 1.212 167 W CA 1.441 58.968 57.345 0.304 0.000 1.260 167 W CB -0.478 29.210 29.460 0.381 0.000 1.131 167 W HN 0.125 nan 8.180 nan 0.000 0.530 168 Y N 1.380 121.999 120.300 0.531 0.000 2.128 168 Y HA -0.324 4.223 4.550 -0.004 0.000 0.284 168 Y C 2.502 178.496 175.900 0.157 0.000 1.154 168 Y CA 2.347 60.570 58.100 0.206 0.000 1.149 168 Y CB -0.580 37.966 38.460 0.142 0.000 0.976 168 Y HN -0.263 nan 8.280 nan 0.000 0.505 169 K N 0.598 121.149 120.400 0.252 0.000 2.103 169 K HA -0.156 4.161 4.320 -0.004 0.000 0.207 169 K C 2.011 178.599 176.600 -0.020 0.000 1.048 169 K CA 1.593 57.924 56.287 0.073 0.000 0.930 169 K CB -0.788 31.678 32.500 -0.057 0.000 0.716 169 K HN 0.474 nan 8.250 nan 0.000 0.444 170 L N -0.230 120.964 121.223 -0.048 0.000 2.012 170 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 170 L C 2.094 178.974 176.870 0.018 0.000 1.073 170 L CA 0.893 55.680 54.840 -0.089 0.000 0.748 170 L CB -0.432 41.453 42.059 -0.290 0.000 0.891 170 L HN 0.156 nan 8.230 nan 0.000 0.431 171 L N -1.012 120.255 121.223 0.072 0.000 2.046 171 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 171 L C 2.412 179.284 176.870 0.003 0.000 1.077 171 L CA 1.403 56.274 54.840 0.053 0.000 0.747 171 L CB -0.782 41.276 42.059 -0.001 0.000 0.896 171 L HN -0.015 nan 8.230 nan 0.000 0.432 172 V N 0.024 119.896 119.914 -0.070 0.000 2.282 172 V HA -0.327 3.790 4.120 -0.004 0.000 0.249 172 V C 2.338 178.548 176.094 0.193 0.000 1.057 172 V CA 1.895 64.236 62.300 0.068 0.000 1.032 172 V CB -0.689 31.197 31.823 0.106 0.000 0.645 172 V HN 0.513 nan 8.190 nan 0.000 0.447 173 N N -0.100 118.655 118.700 0.092 0.000 2.142 173 N HA -0.109 4.628 4.740 -0.004 0.000 0.186 173 N C 1.746 177.299 175.510 0.071 0.000 1.023 173 N CA 1.337 54.426 53.050 0.065 0.000 0.852 173 N CB -0.510 37.987 38.487 0.017 0.000 0.998 173 N HN 0.417 nan 8.380 nan 0.000 0.424 174 L N 1.076 122.352 121.223 0.088 0.000 2.043 174 L HA -0.091 4.247 4.340 -0.004 0.000 0.212 174 L C 1.928 178.860 176.870 0.102 0.000 1.075 174 L CA 2.065 56.967 54.840 0.105 0.000 0.752 174 L CB -1.051 41.088 42.059 0.133 0.000 0.891 174 L HN 0.135 nan 8.230 nan 0.000 0.432 175 G N -0.658 108.227 108.800 0.141 0.000 2.547 175 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.214 175 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.214 175 G C 1.514 176.376 174.900 -0.063 0.000 1.254 175 G CA 0.776 45.958 45.100 0.137 0.000 0.817 175 G HN 0.402 nan 8.290 nan 0.000 0.551 176 I N 1.253 121.654 120.570 -0.282 0.000 2.353 176 I HA -0.017 4.151 4.170 -0.004 0.000 0.248 176 I C 2.242 178.220 176.117 -0.231 0.000 1.119 176 I CA 1.182 62.180 61.300 -0.503 0.000 1.417 176 I CB -0.342 37.160 38.000 -0.830 0.000 1.078 176 I HN 0.077 nan 8.210 nan 0.000 0.421 177 N N -0.010 118.618 118.700 -0.121 0.000 2.120 177 N HA -0.148 4.589 4.740 -0.004 0.000 0.188 177 N C 1.957 177.434 175.510 -0.055 0.000 1.024 177 N CA 1.698 54.702 53.050 -0.077 0.000 0.852 177 N CB -0.286 38.184 38.487 -0.029 0.000 1.003 177 N HN 0.280 nan 8.380 nan 0.000 0.424 178 S N 0.277 115.963 115.700 -0.023 0.000 2.356 178 S HA -0.061 4.406 4.470 -0.004 0.000 0.223 178 S C 1.926 176.510 174.600 -0.027 0.000 1.032 178 S CA 0.815 59.018 58.200 0.004 0.000 1.005 178 S CB -0.243 62.989 63.200 0.055 0.000 0.867 178 S HN 0.211 nan 8.310 nan 0.000 0.449 179 I N 1.792 122.327 120.570 -0.059 0.000 2.286 179 I HA -0.159 4.009 4.170 -0.004 0.000 0.245 179 I C 2.810 178.868 176.117 -0.099 0.000 1.104 179 I CA 1.512 62.767 61.300 -0.075 0.000 1.397 179 I CB -0.664 37.277 38.000 -0.098 0.000 1.072 179 I HN 0.416 nan 8.210 nan 0.000 0.417 180 T N -1.297 113.178 114.554 -0.131 0.000 2.777 180 T HA -0.056 4.291 4.350 -0.004 0.000 0.266 180 T C 2.012 176.706 174.700 -0.010 0.000 1.040 180 T CA 0.894 62.910 62.100 -0.139 0.000 1.141 180 T CB -0.686 68.027 68.868 -0.258 0.000 0.868 180 T HN 0.270 nan 8.240 nan 0.000 0.444 181 A N 1.945 124.747 122.820 -0.030 0.000 1.858 181 A HA 0.176 4.493 4.320 -0.004 0.000 0.216 181 A C 2.464 179.995 177.584 -0.089 0.000 1.190 181 A CA 1.372 53.375 52.037 -0.057 0.000 0.617 181 A CB -0.967 17.971 19.000 -0.103 0.000 0.827 181 A HN 0.520 nan 8.150 nan 0.000 0.443 182 L N -0.761 120.412 121.223 -0.083 0.000 2.201 182 L HA -0.063 4.275 4.340 -0.004 0.000 0.212 182 L C 2.590 179.391 176.870 -0.115 0.000 1.105 182 L CA 0.843 55.616 54.840 -0.112 0.000 0.775 182 L CB -0.570 41.425 42.059 -0.107 0.000 0.913 182 L HN 0.517 nan 8.230 nan 0.000 0.440 183 G N -1.123 107.629 108.800 -0.080 0.000 2.650 183 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.214 183 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.214 183 G C 0.639 175.523 174.900 -0.028 0.000 1.136 183 G CA -0.318 44.742 45.100 -0.068 0.000 0.789 183 G HN 0.246 nan 8.290 nan 0.000 0.536 184 R N -0.495 120.012 120.500 0.012 0.000 3.416 184 R HA -0.147 4.191 4.340 -0.004 0.000 0.263 184 R C -0.104 176.334 176.300 0.230 0.000 1.053 184 R CA 0.862 57.014 56.100 0.086 0.000 0.705 184 R CB -2.444 27.854 30.300 -0.003 0.000 1.124 184 R HN 0.590 nan 8.270 nan 0.000 0.444 185 Q N -0.758 119.136 119.800 0.157 0.000 2.416 185 Q HA 0.355 4.692 4.340 -0.004 0.000 0.281 185 Q C 0.190 175.844 176.000 -0.577 0.000 1.067 185 Q CA -0.370 55.372 55.803 -0.102 0.000 0.809 185 Q CB 2.374 31.044 28.738 -0.113 0.000 1.418 185 Q HN 0.300 nan 8.270 nan 0.000 0.411 186 T N -2.498 111.686 114.554 -0.617 0.000 2.698 186 T HA 0.105 4.452 4.350 -0.004 0.000 0.295 186 T C 1.386 175.820 174.700 -0.444 0.000 1.007 186 T CA -0.519 61.168 62.100 -0.687 0.000 0.980 186 T CB 0.255 68.847 68.868 -0.460 0.000 1.036 186 T HN 0.346 nan 8.240 nan 0.000 0.526 187 V N 1.387 121.068 119.914 -0.389 0.000 2.546 187 V HA -0.180 3.938 4.120 -0.004 0.000 0.254 187 V C 3.093 179.001 176.094 -0.310 0.000 1.076 187 V CA 2.033 64.156 62.300 -0.295 0.000 1.087 187 V CB -1.891 29.813 31.823 -0.199 0.000 0.674 187 V HN 1.059 nan 8.190 nan 0.000 0.470 188 A N -0.027 122.611 122.820 -0.302 0.000 2.054 188 A HA -0.311 4.007 4.320 -0.004 0.000 0.223 188 A C 2.217 179.621 177.584 -0.300 0.000 1.169 188 A CA 2.260 54.105 52.037 -0.320 0.000 0.655 188 A CB -0.733 18.179 19.000 -0.148 0.000 0.812 188 A HN 0.580 nan 8.150 nan 0.000 0.462 189 I N -0.962 119.472 120.570 -0.227 0.000 2.399 189 I HA -0.272 3.895 4.170 -0.004 0.000 0.254 189 I C 1.841 177.864 176.117 -0.157 0.000 1.146 189 I CA 1.346 62.550 61.300 -0.159 0.000 1.412 189 I CB -0.055 37.857 38.000 -0.147 0.000 1.076 189 I HN 0.287 nan 8.210 nan 0.000 0.432 190 M N -0.490 118.966 119.600 -0.240 0.000 2.700 190 M HA -0.131 4.347 4.480 -0.004 0.000 0.249 190 M C 1.518 177.756 176.300 -0.104 0.000 1.082 190 M CA 1.109 56.304 55.300 -0.176 0.000 1.077 190 M CB -1.234 31.259 32.600 -0.177 0.000 1.477 190 M HN 0.332 nan 8.290 nan 0.000 0.529 191 H N -0.269 118.781 119.070 -0.033 0.000 2.535 191 H HA 0.182 4.735 4.556 -0.004 0.000 0.273 191 H C 0.366 175.681 175.328 -0.022 0.000 0.983 191 H CA 0.045 56.077 56.048 -0.026 0.000 1.238 191 H CB -0.082 29.663 29.762 -0.028 0.000 1.412 191 H HN 0.297 nan 8.280 nan 0.000 0.562 192 N N 3.225 121.970 118.700 0.074 0.000 2.427 192 N HA -0.021 4.717 4.740 -0.004 0.000 0.269 192 N C -1.729 173.798 175.510 0.028 0.000 1.235 192 N CA -0.855 52.217 53.050 0.036 0.000 0.934 192 N CB 1.359 39.851 38.487 0.008 0.000 1.121 192 N HN 0.144 nan 8.380 nan 0.000 0.480 193 P HA -0.107 nan 4.420 nan 0.000 0.218 193 P C 0.693 178.002 177.300 0.015 0.000 1.148 193 P CA 1.241 64.354 63.100 0.022 0.000 0.822 193 P CB 0.424 32.135 31.700 0.019 0.000 0.784 194 E N -0.833 119.376 120.200 0.015 0.000 2.204 194 E HA -0.100 4.247 4.350 -0.004 0.000 0.194 194 E C 1.914 178.522 176.600 0.013 0.000 0.989 194 E CA 0.790 57.201 56.400 0.018 0.000 0.824 194 E CB -0.848 28.865 29.700 0.022 0.000 0.756 194 E HN 0.274 nan 8.360 nan 0.000 0.477 195 I N 0.171 120.743 120.570 0.004 0.000 2.406 195 I HA -0.148 4.019 4.170 -0.004 0.000 0.249 195 I C 2.265 178.377 176.117 -0.009 0.000 1.122 195 I CA 0.629 61.925 61.300 -0.006 0.000 1.431 195 I CB 0.032 38.017 38.000 -0.024 0.000 1.087 195 I HN -0.007 nan 8.210 nan 0.000 0.424 196 R N 0.505 121.004 120.500 -0.001 0.000 2.073 196 R HA -0.144 4.193 4.340 -0.004 0.000 0.234 196 R C 2.317 178.613 176.300 -0.008 0.000 1.134 196 R CA 1.557 57.660 56.100 0.005 0.000 0.952 196 R CB -0.426 29.883 30.300 0.016 0.000 0.850 196 R HN 0.310 nan 8.270 nan 0.000 0.433 197 I N 0.712 121.274 120.570 -0.013 0.000 2.163 197 I HA -0.322 3.845 4.170 -0.004 0.000 0.243 197 I C 2.411 178.479 176.117 -0.082 0.000 1.085 197 I CA 0.991 62.269 61.300 -0.036 0.000 1.347 197 I CB -0.322 37.669 38.000 -0.015 0.000 1.044 197 I HN 0.151 nan 8.210 nan 0.000 0.408 198 L N 0.359 121.550 121.223 -0.054 0.000 2.012 198 L HA -0.276 4.061 4.340 -0.004 0.000 0.210 198 L C 2.594 179.407 176.870 -0.095 0.000 1.073 198 L CA 1.865 56.660 54.840 -0.076 0.000 0.748 198 L CB -0.827 41.243 42.059 0.019 0.000 0.891 198 L HN 0.422 nan 8.230 nan 0.000 0.431 199 C N -0.024 119.256 119.300 -0.033 0.000 2.413 199 C HA -0.209 4.248 4.460 -0.004 0.000 0.277 199 C C 3.077 178.064 174.990 -0.004 0.000 1.228 199 C CA 1.392 60.417 59.018 0.012 0.000 1.731 199 C CB -0.894 26.878 27.740 0.055 0.000 2.042 199 C HN 0.722 nan 8.230 nan 0.000 0.468 200 R N -0.166 120.313 120.500 -0.035 0.000 2.083 200 R HA -0.168 4.169 4.340 -0.004 0.000 0.237 200 R C 2.428 178.655 176.300 -0.121 0.000 1.137 200 R CA 1.947 58.011 56.100 -0.059 0.000 0.951 200 R CB -0.352 29.913 30.300 -0.058 0.000 0.851 200 R HN 0.553 nan 8.270 nan 0.000 0.434 201 Q N 0.471 120.116 119.800 -0.258 0.000 2.061 201 Q HA -0.189 4.148 4.340 -0.004 0.000 0.204 201 Q C 2.130 177.944 176.000 -0.310 0.000 0.984 201 Q CA 1.295 56.806 55.803 -0.487 0.000 0.846 201 Q CB -0.524 27.443 28.738 -1.285 0.000 0.902 201 Q HN 0.317 nan 8.270 nan 0.000 0.421 202 L N 0.377 121.488 121.223 -0.187 0.000 2.017 202 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 202 L C 2.152 179.063 176.870 0.069 0.000 1.073 202 L CA 1.473 56.334 54.840 0.034 0.000 0.745 202 L CB -0.645 41.463 42.059 0.082 0.000 0.894 202 L HN 0.154 nan 8.230 nan 0.000 0.432 203 L N -1.255 119.992 121.223 0.040 0.000 2.083 203 L HA -0.245 4.092 4.340 -0.004 0.000 0.209 203 L C 2.517 179.416 176.870 0.049 0.000 1.083 203 L CA 1.227 56.097 54.840 0.049 0.000 0.752 203 L CB -0.636 41.429 42.059 0.009 0.000 0.899 203 L HN 0.313 nan 8.230 nan 0.000 0.433 204 L N -0.522 120.713 121.223 0.020 0.000 2.046 204 L HA -0.238 4.099 4.340 -0.004 0.000 0.208 204 L C 2.256 179.176 176.870 0.083 0.000 1.077 204 L CA 1.153 56.015 54.840 0.037 0.000 0.747 204 L CB -0.637 41.427 42.059 0.009 0.000 0.896 204 L HN 0.238 nan 8.230 nan 0.000 0.432 205 D N 0.124 120.592 120.400 0.112 0.000 2.104 205 D HA -0.168 4.469 4.640 -0.004 0.000 0.194 205 D C 2.143 178.538 176.300 0.159 0.000 0.994 205 D CA 1.601 55.694 54.000 0.154 0.000 0.830 205 D CB -0.492 40.435 40.800 0.212 0.000 0.959 205 D HN 0.351 nan 8.370 nan 0.000 0.452 206 G N -0.024 108.885 108.800 0.182 0.000 2.418 206 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.217 206 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.217 206 G C 1.945 177.003 174.900 0.263 0.000 1.158 206 G CA 0.973 46.227 45.100 0.258 0.000 0.771 206 G HN 0.409 nan 8.290 nan 0.000 0.545 207 C N 0.487 119.900 119.300 0.189 0.000 2.429 207 C HA 0.012 4.469 4.460 -0.004 0.000 0.277 207 C C 2.959 178.009 174.990 0.100 0.000 1.262 207 C CA 1.456 60.582 59.018 0.180 0.000 1.733 207 C CB -0.846 26.967 27.740 0.122 0.000 2.010 207 C HN 0.591 nan 8.230 nan 0.000 0.483 208 R N -0.003 120.540 120.500 0.072 0.000 2.120 208 R HA -0.090 4.247 4.340 -0.004 0.000 0.234 208 R C 1.843 178.126 176.300 -0.029 0.000 1.123 208 R CA 2.265 58.378 56.100 0.021 0.000 0.975 208 R CB -0.288 30.035 30.300 0.038 0.000 0.866 208 R HN 0.443 nan 8.270 nan 0.000 0.446 209 V N 1.284 121.210 119.914 0.020 0.000 2.283 209 V HA -0.143 3.974 4.120 -0.004 0.000 0.243 209 V C 2.627 178.590 176.094 -0.218 0.000 1.039 209 V CA 1.764 64.059 62.300 -0.009 0.000 1.016 209 V CB -0.864 31.067 31.823 0.180 0.000 0.650 209 V HN 0.567 nan 8.190 nan 0.000 0.449 210 A N -0.515 122.099 122.820 -0.343 0.000 1.903 210 A HA -0.373 3.945 4.320 -0.004 0.000 0.219 210 A C 2.170 179.370 177.584 -0.639 0.000 1.191 210 A CA 2.490 53.988 52.037 -0.898 0.000 0.638 210 A CB -0.665 18.087 19.000 -0.413 0.000 0.823 210 A HN 0.646 nan 8.150 nan 0.000 0.451 211 Q N -0.916 118.680 119.800 -0.341 0.000 2.077 211 Q HA -0.176 4.161 4.340 -0.004 0.000 0.206 211 Q C 2.399 178.215 176.000 -0.308 0.000 0.989 211 Q CA 1.705 57.345 55.803 -0.272 0.000 0.853 211 Q CB -0.448 28.206 28.738 -0.140 0.000 0.907 211 Q HN 0.713 nan 8.270 nan 0.000 0.418 212 A N 0.858 123.468 122.820 -0.350 0.000 2.070 212 A HA -0.176 4.141 4.320 -0.004 0.000 0.220 212 A C 1.655 178.895 177.584 -0.573 0.000 1.159 212 A CA 1.192 52.922 52.037 -0.511 0.000 0.656 212 A CB -0.147 18.432 19.000 -0.702 0.000 0.800 212 A HN 0.205 nan 8.150 nan 0.000 0.453 213 E N -1.347 118.586 120.200 -0.446 0.000 2.479 213 E HA 0.193 4.540 4.350 -0.004 0.000 0.193 213 E C 0.994 177.443 176.600 -0.252 0.000 1.049 213 E CA 0.638 56.873 56.400 -0.274 0.000 0.870 213 E CB 0.005 29.544 29.700 -0.269 0.000 0.944 213 E HN 0.781 nan 8.360 nan 0.000 0.492 214 G N 1.272 109.896 108.800 -0.293 0.000 2.140 214 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.211 214 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.211 214 G C -0.158 174.562 174.900 -0.300 0.000 1.013 214 G CA -0.121 44.843 45.100 -0.228 0.000 0.705 214 G HN 0.114 nan 8.290 nan 0.000 0.508 215 L N 0.507 121.445 121.223 -0.474 0.000 2.309 215 L HA 0.436 4.774 4.340 -0.004 0.000 0.282 215 L C 0.974 177.524 176.870 -0.532 0.000 1.036 215 L CA -0.775 53.670 54.840 -0.659 0.000 0.806 215 L CB 1.214 42.543 42.059 -1.217 0.000 1.220 215 L HN 0.114 nan 8.230 nan 0.000 0.429 216 N N 2.909 121.384 118.700 -0.375 0.000 3.085 216 N HA 0.027 4.764 4.740 -0.004 0.000 0.313 216 N C -0.829 174.755 175.510 0.123 0.000 1.277 216 N CA 0.263 53.249 53.050 -0.107 0.000 1.150 216 N CB -0.171 38.308 38.487 -0.014 0.000 1.437 216 N HN 0.229 nan 8.380 nan 0.000 0.558 217 F N 0.237 120.171 119.950 -0.027 0.000 2.403 217 F HA 0.406 4.931 4.527 -0.004 0.000 0.326 217 F C 1.212 177.011 175.800 -0.002 0.000 1.081 217 F CA -1.548 56.457 58.000 0.008 0.000 1.041 217 F CB 1.276 40.288 39.000 0.020 0.000 1.234 217 F HN -0.032 nan 8.300 nan 0.000 0.503 218 S N -0.439 115.383 115.700 0.203 0.000 2.727 218 S HA 0.309 4.776 4.470 -0.004 0.000 0.278 218 S C 0.497 175.131 174.600 0.056 0.000 1.186 218 S CA -0.744 57.515 58.200 0.099 0.000 0.836 218 S CB 1.661 64.906 63.200 0.075 0.000 1.186 218 S HN 0.532 nan 8.310 nan 0.000 0.499 219 E N 0.435 120.654 120.200 0.032 0.000 2.118 219 E HA -0.231 4.116 4.350 -0.004 0.000 0.195 219 E C 2.015 178.613 176.600 -0.004 0.000 0.992 219 E CA 1.726 58.132 56.400 0.010 0.000 0.804 219 E CB -0.183 29.520 29.700 0.007 0.000 0.741 219 E HN 0.635 nan 8.360 nan 0.000 0.458 220 Q N -0.365 119.438 119.800 0.005 0.000 2.096 220 Q HA -0.183 4.154 4.340 -0.004 0.000 0.204 220 Q C 1.861 177.854 176.000 -0.012 0.000 0.982 220 Q CA 2.134 57.935 55.803 -0.004 0.000 0.850 220 Q CB -0.061 28.681 28.738 0.007 0.000 0.901 220 Q HN 0.256 nan 8.270 nan 0.000 0.422 221 T N 0.307 114.859 114.554 -0.004 0.000 2.720 221 T HA -0.138 4.209 4.350 -0.004 0.000 0.268 221 T C 1.866 176.511 174.700 -0.090 0.000 1.037 221 T CA 1.480 63.560 62.100 -0.033 0.000 1.144 221 T CB -0.294 68.508 68.868 -0.110 0.000 0.864 221 T HN 0.130 nan 8.240 nan 0.000 0.444 222 V N 1.972 121.837 119.914 -0.082 0.000 2.295 222 V HA -0.180 3.938 4.120 -0.004 0.000 0.246 222 V C 2.407 178.429 176.094 -0.120 0.000 1.049 222 V CA 1.830 64.067 62.300 -0.105 0.000 1.024 222 V CB -0.642 31.146 31.823 -0.058 0.000 0.648 222 V HN 0.385 nan 8.190 nan 0.000 0.447 223 D N 0.395 120.746 120.400 -0.081 0.000 2.133 223 D HA -0.176 4.462 4.640 -0.004 0.000 0.195 223 D C 2.406 178.641 176.300 -0.107 0.000 0.997 223 D CA 2.158 56.110 54.000 -0.081 0.000 0.840 223 D CB -0.521 40.248 40.800 -0.051 0.000 0.947 223 D HN 0.641 nan 8.370 nan 0.000 0.452 224 T N -1.155 113.344 114.554 -0.091 0.000 2.821 224 T HA -0.076 4.272 4.350 -0.004 0.000 0.267 224 T C 2.271 176.871 174.700 -0.167 0.000 1.046 224 T CA 0.637 62.685 62.100 -0.087 0.000 1.139 224 T CB -0.521 68.335 68.868 -0.019 0.000 0.871 224 T HN 0.143 nan 8.240 nan 0.000 0.454 225 I N 0.779 121.199 120.570 -0.250 0.000 2.226 225 I HA -0.121 4.047 4.170 -0.004 0.000 0.245 225 I C 2.692 178.357 176.117 -0.755 0.000 1.100 225 I CA 1.136 62.138 61.300 -0.498 0.000 1.374 225 I CB -0.382 37.289 38.000 -0.549 0.000 1.057 225 I HN 0.190 nan 8.210 nan 0.000 0.413 226 M N -0.162 119.146 119.600 -0.488 0.000 2.267 226 M HA -0.173 4.305 4.480 -0.004 0.000 0.263 226 M C 2.293 178.443 176.300 -0.251 0.000 1.063 226 M CA 1.751 56.846 55.300 -0.341 0.000 1.090 226 M CB -1.680 30.837 32.600 -0.138 0.000 1.392 226 M HN 0.231 nan 8.290 nan 0.000 0.422 227 T N 1.128 115.542 114.554 -0.233 0.000 2.857 227 T HA 0.024 4.371 4.350 -0.004 0.000 0.266 227 T C 1.965 176.532 174.700 -0.222 0.000 1.048 227 T CA 0.857 62.853 62.100 -0.172 0.000 1.139 227 T CB -0.118 68.674 68.868 -0.126 0.000 0.874 227 T HN 0.307 nan 8.240 nan 0.000 0.455 228 I N 0.072 120.458 120.570 -0.307 0.000 2.163 228 I HA -0.222 3.946 4.170 -0.004 0.000 0.243 228 I C 2.122 177.905 176.117 -0.558 0.000 1.085 228 I CA 1.686 62.761 61.300 -0.374 0.000 1.347 228 I CB -0.490 37.321 38.000 -0.316 0.000 1.044 228 I HN 0.364 nan 8.210 nan 0.000 0.408 229 Y N 0.765 120.779 120.300 -0.477 0.000 2.181 229 Y HA -0.300 4.248 4.550 -0.004 0.000 0.288 229 Y C 2.873 178.569 175.900 -0.341 0.000 1.146 229 Y CA 0.875 58.691 58.100 -0.474 0.000 1.164 229 Y CB -0.364 37.998 38.460 -0.162 0.000 0.982 229 Y HN 0.330 nan 8.280 nan 0.000 0.515 230 Q N 0.859 120.623 119.800 -0.061 0.000 2.364 230 Q HA -0.088 4.250 4.340 -0.004 0.000 0.207 230 Q C 1.774 177.742 176.000 -0.053 0.000 0.970 230 Q CA 1.319 57.103 55.803 -0.031 0.000 0.888 230 Q CB -0.344 28.384 28.738 -0.017 0.000 0.951 230 Q HN 0.418 nan 8.270 nan 0.000 0.469 231 G N -0.125 108.591 108.800 -0.139 0.000 3.088 231 G HA2 0.047 4.005 3.960 -0.004 0.000 0.212 231 G HA3 0.047 4.005 3.960 -0.004 0.000 0.212 231 G C -0.502 174.386 174.900 -0.020 0.000 1.173 231 G CA -0.391 44.653 45.100 -0.094 0.000 0.779 231 G HN 0.163 nan 8.290 nan 0.000 0.540 232 Y N 1.256 121.563 120.300 0.012 0.000 2.299 232 Y HA 0.382 4.929 4.550 -0.004 0.000 0.326 232 Y C -1.759 174.102 175.900 -0.065 0.000 1.164 232 Y CA -3.650 54.433 58.100 -0.027 0.000 1.234 232 Y CB 0.982 39.417 38.460 -0.041 0.000 1.219 232 Y HN -0.043 nan 8.280 nan 0.000 0.497 233 P HA 0.068 nan 4.420 nan 0.000 0.271 233 P C 0.015 177.270 177.300 -0.075 0.000 1.216 233 P CA -0.117 62.969 63.100 -0.023 0.000 0.771 233 P CB 1.081 32.726 31.700 -0.091 0.000 0.864 234 D N 1.527 121.891 120.400 -0.060 0.000 2.203 234 D HA -0.196 4.442 4.640 -0.004 0.000 0.199 234 D C 1.420 177.623 176.300 -0.162 0.000 0.997 234 D CA 1.439 55.377 54.000 -0.103 0.000 0.863 234 D CB -0.020 40.772 40.800 -0.013 0.000 0.928 234 D HN 0.567 nan 8.370 nan 0.000 0.458 235 E N -0.252 119.846 120.200 -0.170 0.000 2.479 235 E HA -0.015 4.332 4.350 -0.004 0.000 0.193 235 E C 0.825 177.249 176.600 -0.295 0.000 1.049 235 E CA -0.206 56.074 56.400 -0.200 0.000 0.870 235 E CB -0.331 29.278 29.700 -0.151 0.000 0.944 235 E HN 0.308 nan 8.360 nan 0.000 0.492 236 M N 1.845 121.235 119.600 -0.350 0.000 2.200 236 M HA 0.334 4.812 4.480 -0.004 0.000 0.355 236 M C 0.252 176.309 176.300 -0.404 0.000 1.283 236 M CA 0.005 55.049 55.300 -0.427 0.000 1.124 236 M CB 0.870 33.211 32.600 -0.430 0.000 1.625 236 M HN 0.075 nan 8.290 nan 0.000 0.463 237 G N 2.477 111.061 108.800 -0.361 0.000 2.531 237 G HA2 0.654 4.612 3.960 -0.004 0.000 0.313 237 G HA3 0.654 4.612 3.960 -0.004 0.000 0.313 237 G C -0.702 173.883 174.900 -0.525 0.000 1.238 237 G CA -0.477 44.151 45.100 -0.786 0.000 0.994 237 G HN 0.736 nan 8.290 nan 0.000 0.493 238 T N -3.395 110.847 114.554 -0.520 0.000 2.940 238 T HA 0.484 4.831 4.350 -0.004 0.000 0.288 238 T C 1.642 176.275 174.700 -0.111 0.000 1.045 238 T CA 0.405 62.369 62.100 -0.227 0.000 1.018 238 T CB 1.435 70.188 68.868 -0.191 0.000 1.151 238 T HN 0.874 nan 8.240 nan 0.000 0.529 239 S N 0.983 116.710 115.700 0.046 0.000 2.368 239 S HA -0.204 4.263 4.470 -0.004 0.000 0.225 239 S C 2.099 176.738 174.600 0.065 0.000 1.030 239 S CA 1.324 59.607 58.200 0.139 0.000 0.999 239 S CB -0.889 62.367 63.200 0.094 0.000 0.844 239 S HN 0.692 nan 8.310 nan 0.000 0.459 240 M N 0.057 119.658 119.600 0.003 0.000 2.175 240 M HA -0.038 4.439 4.480 -0.004 0.000 0.264 240 M C 2.065 178.309 176.300 -0.093 0.000 1.063 240 M CA 1.683 56.964 55.300 -0.033 0.000 1.119 240 M CB -0.337 32.243 32.600 -0.032 0.000 1.377 240 M HN 0.524 nan 8.290 nan 0.000 0.415 241 Y N 0.042 120.190 120.300 -0.255 0.000 2.145 241 Y HA -0.308 4.240 4.550 -0.004 0.000 0.286 241 Y C 1.559 177.256 175.900 -0.337 0.000 1.145 241 Y CA 1.956 59.852 58.100 -0.339 0.000 1.148 241 Y CB -0.631 37.556 38.460 -0.456 0.000 0.981 241 Y HN 0.245 nan 8.280 nan 0.000 0.507 242 Y N 0.864 121.038 120.300 -0.211 0.000 2.181 242 Y HA -0.211 4.336 4.550 -0.004 0.000 0.288 242 Y C 2.305 177.846 175.900 -0.598 0.000 1.146 242 Y CA 1.474 59.279 58.100 -0.492 0.000 1.164 242 Y CB -0.923 37.420 38.460 -0.195 0.000 0.982 242 Y HN 0.205 nan 8.280 nan 0.000 0.515 243 D N -0.020 120.305 120.400 -0.126 0.000 2.123 243 D HA -0.193 4.444 4.640 -0.004 0.000 0.196 243 D C 2.299 178.524 176.300 -0.125 0.000 0.992 243 D CA 1.272 55.241 54.000 -0.052 0.000 0.833 243 D CB -0.513 40.309 40.800 0.037 0.000 0.954 243 D HN 0.350 nan 8.370 nan 0.000 0.455 244 I N 0.225 120.624 120.570 -0.284 0.000 2.252 244 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 244 I C 1.959 177.928 176.117 -0.246 0.000 1.102 244 I CA 0.692 61.766 61.300 -0.377 0.000 1.385 244 I CB 0.257 37.932 38.000 -0.542 0.000 1.064 244 I HN -0.160 nan 8.210 nan 0.000 0.414 245 V N 0.126 119.803 119.914 -0.395 0.000 2.548 245 V HA -0.273 3.844 4.120 -0.004 0.000 0.249 245 V C 1.692 177.745 176.094 -0.069 0.000 1.055 245 V CA 1.793 63.906 62.300 -0.311 0.000 1.065 245 V CB -1.118 30.376 31.823 -0.547 0.000 0.681 245 V HN 0.523 nan 8.190 nan 0.000 0.462 246 H N -0.029 119.016 119.070 -0.042 0.000 2.543 246 H HA 0.128 4.681 4.556 -0.003 0.000 0.269 246 H C 0.609 175.968 175.328 0.051 0.000 1.005 246 H CA -0.146 55.910 56.048 0.014 0.000 1.146 246 H CB -0.048 29.734 29.762 0.033 0.000 1.353 246 H HN 0.466 nan 8.280 nan 0.000 0.595 247 Q N 0.350 120.255 119.800 0.174 0.000 2.481 247 Q HA -0.191 4.146 4.340 -0.004 0.000 0.272 247 Q C -0.494 175.641 176.000 0.224 0.000 1.157 247 Q CA 0.206 56.140 55.803 0.217 0.000 0.935 247 Q CB -0.942 27.873 28.738 0.129 0.000 1.338 247 Q HN 0.527 nan 8.270 nan 0.000 0.494 248 Q N -0.044 119.904 119.800 0.245 0.000 2.212 248 Q HA 0.470 4.807 4.340 -0.004 0.000 0.238 248 Q C -2.144 174.005 176.000 0.248 0.000 0.955 248 Q CA -2.165 53.768 55.803 0.216 0.000 0.906 248 Q CB 0.315 29.179 28.738 0.209 0.000 1.215 248 Q HN -0.010 nan 8.270 nan 0.000 0.478 249 P HA 0.092 nan 4.420 nan 0.000 0.270 249 P C -0.481 176.869 177.300 0.083 0.000 1.223 249 P CA 0.144 63.260 63.100 0.025 0.000 0.785 249 P CB 0.457 31.964 31.700 -0.323 0.000 0.923 250 L N 1.167 122.469 121.223 0.133 0.000 2.358 250 L HA 0.340 4.678 4.340 -0.004 0.000 0.268 250 L C 1.320 178.309 176.870 0.198 0.000 1.032 250 L CA -0.557 54.371 54.840 0.147 0.000 0.805 250 L CB 0.602 42.723 42.059 0.104 0.000 1.253 250 L HN 0.348 nan 8.230 nan 0.000 0.452 251 E N 0.311 120.635 120.200 0.206 0.000 2.365 251 E HA -0.064 4.284 4.350 -0.004 0.000 0.188 251 E C 1.481 178.169 176.600 0.146 0.000 1.102 251 E CA -0.037 56.480 56.400 0.196 0.000 0.927 251 E CB 0.435 30.203 29.700 0.114 0.000 1.073 251 E HN 0.518 nan 8.360 nan 0.000 0.467 252 V N 1.355 121.360 119.914 0.151 0.000 2.332 252 V HA -0.281 3.836 4.120 -0.004 0.000 0.248 252 V C 1.879 178.093 176.094 0.199 0.000 1.055 252 V CA 1.909 64.311 62.300 0.170 0.000 1.038 252 V CB 0.014 31.944 31.823 0.179 0.000 0.651 252 V HN 0.245 nan 8.190 nan 0.000 0.450 253 E N 0.512 120.826 120.200 0.189 0.000 2.204 253 E HA -0.075 4.272 4.350 -0.004 0.000 0.194 253 E C 2.102 178.798 176.600 0.161 0.000 0.989 253 E CA 1.375 57.886 56.400 0.185 0.000 0.824 253 E CB -0.515 29.282 29.700 0.160 0.000 0.756 253 E HN 0.727 nan 8.360 nan 0.000 0.477 254 A N 0.079 122.976 122.820 0.128 0.000 2.178 254 A HA 0.132 4.449 4.320 -0.004 0.000 0.211 254 A C 1.856 179.474 177.584 0.056 0.000 1.157 254 A CA 0.304 52.392 52.037 0.085 0.000 0.780 254 A CB 0.020 19.036 19.000 0.027 0.000 0.828 254 A HN 0.095 nan 8.150 nan 0.000 0.476 255 I N -2.418 118.206 120.570 0.091 0.000 4.987 255 I HA 0.020 4.187 4.170 -0.004 0.000 0.240 255 I C 2.121 178.315 176.117 0.129 0.000 0.946 255 I CA -0.021 61.319 61.300 0.066 0.000 2.026 255 I CB -0.586 37.439 38.000 0.041 0.000 1.509 255 I HN 0.038 nan 8.210 nan 0.000 0.472 256 Q N 1.567 121.448 119.800 0.135 0.000 2.152 256 Q HA -0.131 4.206 4.340 -0.004 0.000 0.206 256 Q C 2.026 178.029 176.000 0.005 0.000 0.985 256 Q CA 2.071 57.962 55.803 0.147 0.000 0.863 256 Q CB -0.735 28.142 28.738 0.233 0.000 0.904 256 Q HN 0.693 nan 8.270 nan 0.000 0.422 257 G N -0.344 108.438 108.800 -0.029 0.000 2.418 257 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.217 257 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.217 257 G C 1.245 176.096 174.900 -0.083 0.000 1.158 257 G CA 0.592 45.508 45.100 -0.307 0.000 0.771 257 G HN 0.391 nan 8.290 nan 0.000 0.545 258 F N 1.470 121.390 119.950 -0.050 0.000 2.069 258 F HA -0.073 4.452 4.527 -0.004 0.000 0.298 258 F C 2.507 178.325 175.800 0.030 0.000 1.113 258 F CA 1.528 59.523 58.000 -0.009 0.000 1.214 258 F CB -0.194 38.795 39.000 -0.018 0.000 0.978 258 F HN 0.105 nan 8.300 nan 0.000 0.474 259 I N -0.709 119.959 120.570 0.163 0.000 2.163 259 I HA -0.348 3.820 4.170 -0.004 0.000 0.243 259 I C 2.322 178.478 176.117 0.066 0.000 1.085 259 I CA 1.926 63.322 61.300 0.159 0.000 1.347 259 I CB -0.856 37.294 38.000 0.251 0.000 1.044 259 I HN 0.281 nan 8.210 nan 0.000 0.408 260 Y N 1.845 122.065 120.300 -0.133 0.000 2.165 260 Y HA -0.239 4.308 4.550 -0.004 0.000 0.286 260 Y C 2.686 178.482 175.900 -0.172 0.000 1.155 260 Y CA 1.601 59.591 58.100 -0.184 0.000 1.164 260 Y CB -0.178 38.002 38.460 -0.466 0.000 0.978 260 Y HN -0.029 nan 8.280 nan 0.000 0.513 261 R N -0.584 119.868 120.500 -0.079 0.000 2.090 261 R HA -0.090 4.247 4.340 -0.004 0.000 0.228 261 R C 2.272 178.455 176.300 -0.195 0.000 1.110 261 R CA 1.128 57.151 56.100 -0.129 0.000 0.973 261 R CB -0.203 30.048 30.300 -0.081 0.000 0.869 261 R HN 0.155 nan 8.270 nan 0.000 0.440 262 R N 0.756 121.117 120.500 -0.231 0.000 2.096 262 R HA -0.065 4.272 4.340 -0.004 0.000 0.235 262 R C 2.142 178.451 176.300 0.015 0.000 1.127 262 R CA 1.636 57.669 56.100 -0.111 0.000 0.968 262 R CB -0.597 29.652 30.300 -0.085 0.000 0.861 262 R HN 0.241 nan 8.270 nan 0.000 0.440 263 A N 0.705 123.495 122.820 -0.049 0.000 1.902 263 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 263 A C 1.920 179.433 177.584 -0.119 0.000 1.181 263 A CA 1.335 53.339 52.037 -0.055 0.000 0.623 263 A CB -0.304 18.636 19.000 -0.100 0.000 0.818 263 A HN 0.096 nan 8.150 nan 0.000 0.443 264 R N 0.356 120.706 120.500 -0.250 0.000 2.070 264 R HA -0.157 4.181 4.340 -0.004 0.000 0.233 264 R C 2.066 178.279 176.300 -0.144 0.000 1.137 264 R CA 1.627 57.590 56.100 -0.228 0.000 0.945 264 R CB -1.088 29.043 30.300 -0.282 0.000 0.845 264 R HN 0.932 nan 8.270 nan 0.000 0.430 265 E N 0.215 120.316 120.200 -0.164 0.000 2.401 265 E HA -0.185 4.163 4.350 -0.004 0.000 0.199 265 E C 0.746 177.165 176.600 -0.302 0.000 1.023 265 E CA 1.189 57.456 56.400 -0.222 0.000 0.859 265 E CB -0.156 29.387 29.700 -0.261 0.000 0.780 265 E HN 0.471 nan 8.360 nan 0.000 0.523 266 H N 0.306 119.328 119.070 -0.081 0.000 2.594 266 H HA 0.185 4.739 4.556 -0.004 0.000 0.279 266 H C -0.151 175.142 175.328 -0.059 0.000 1.042 266 H CA 0.216 56.226 56.048 -0.064 0.000 1.177 266 H CB 0.380 30.106 29.762 -0.061 0.000 1.524 266 H HN 0.195 nan 8.280 nan 0.000 0.537 267 N N 0.810 119.518 118.700 0.014 0.000 2.727 267 N HA -0.170 4.567 4.740 -0.004 0.000 0.249 267 N C -0.714 174.795 175.510 -0.001 0.000 1.048 267 N CA 0.225 53.268 53.050 -0.011 0.000 0.714 267 N CB -1.333 37.146 38.487 -0.012 0.000 0.959 267 N HN 0.303 nan 8.380 nan 0.000 0.544 268 L N -0.693 120.530 121.223 -0.000 0.000 2.421 268 L HA 0.326 4.663 4.340 -0.004 0.000 0.263 268 L C 0.784 177.649 176.870 -0.008 0.000 1.122 268 L CA -0.362 54.479 54.840 0.002 0.000 0.804 268 L CB 0.587 42.652 42.059 0.009 0.000 1.150 268 L HN 0.147 nan 8.230 nan 0.000 0.457 269 D N 1.277 121.682 120.400 0.009 0.000 2.412 269 D HA 0.176 4.813 4.640 -0.004 0.000 0.224 269 D C -0.580 175.744 176.300 0.040 0.000 1.093 269 D CA 0.013 54.022 54.000 0.014 0.000 0.850 269 D CB 1.110 41.920 40.800 0.017 0.000 1.046 269 D HN 0.617 nan 8.370 nan 0.000 0.507 270 T N 1.373 115.952 114.554 0.043 0.000 3.542 270 T HA 0.296 4.644 4.350 -0.004 0.000 0.276 270 T C -2.007 172.748 174.700 0.092 0.000 1.412 270 T CA -1.233 60.925 62.100 0.095 0.000 1.664 270 T CB 1.526 70.454 68.868 0.101 0.000 0.863 270 T HN 0.103 nan 8.240 nan 0.000 0.661 271 P HA -0.114 nan 4.420 nan 0.000 0.218 271 P C 0.707 177.960 177.300 -0.078 0.000 1.149 271 P CA 1.005 64.052 63.100 -0.090 0.000 0.817 271 P CB 0.002 31.547 31.700 -0.258 0.000 0.785 272 Y N -0.083 120.282 120.300 0.107 0.000 2.153 272 Y HA -0.091 4.457 4.550 -0.004 0.000 0.289 272 Y C 2.651 178.641 175.900 0.150 0.000 1.127 272 Y CA 0.564 58.734 58.100 0.117 0.000 1.131 272 Y CB -1.585 36.934 38.460 0.099 0.000 0.995 272 Y HN -0.176 nan 8.280 nan 0.000 0.505 273 L N 0.718 122.134 121.223 0.321 0.000 2.021 273 L HA -0.281 4.056 4.340 -0.004 0.000 0.215 273 L C 1.543 178.610 176.870 0.329 0.000 1.074 273 L CA 2.177 57.192 54.840 0.292 0.000 0.760 273 L CB -0.915 41.301 42.059 0.263 0.000 0.889 273 L HN 0.118 nan 8.230 nan 0.000 0.433 274 D N -1.133 119.454 120.400 0.312 0.000 2.117 274 D HA -0.178 4.460 4.640 -0.004 0.000 0.198 274 D C 2.260 178.698 176.300 0.229 0.000 0.982 274 D CA 1.843 56.067 54.000 0.374 0.000 0.828 274 D CB -0.538 40.439 40.800 0.294 0.000 0.967 274 D HN 0.572 nan 8.370 nan 0.000 0.464 275 T N -0.560 114.094 114.554 0.167 0.000 2.867 275 T HA -0.117 4.230 4.350 -0.004 0.000 0.268 275 T C 1.938 176.770 174.700 0.220 0.000 1.057 275 T CA 0.591 62.771 62.100 0.133 0.000 1.136 275 T CB -0.210 68.738 68.868 0.133 0.000 0.874 275 T HN -0.096 nan 8.240 nan 0.000 0.466 276 I N 0.443 121.166 120.570 0.256 0.000 2.163 276 I HA 0.018 4.186 4.170 -0.004 0.000 0.240 276 I C 2.143 178.394 176.117 0.223 0.000 1.081 276 I CA 1.035 62.491 61.300 0.259 0.000 1.353 276 I CB -1.014 37.123 38.000 0.227 0.000 1.054 276 I HN 0.336 nan 8.210 nan 0.000 0.407 277 Y N 1.284 121.627 120.300 0.071 0.000 2.151 277 Y HA -0.340 4.208 4.550 -0.004 0.000 0.284 277 Y C 2.890 178.726 175.900 -0.108 0.000 1.166 277 Y CA 1.749 59.817 58.100 -0.052 0.000 1.163 277 Y CB -0.850 37.475 38.460 -0.225 0.000 0.974 277 Y HN 0.335 nan 8.280 nan 0.000 0.511 278 S N -0.542 114.999 115.700 -0.265 0.000 2.368 278 S HA -0.218 4.250 4.470 -0.004 0.000 0.225 278 S C 1.967 176.347 174.600 -0.366 0.000 1.030 278 S CA 1.408 59.352 58.200 -0.426 0.000 0.999 278 S CB -1.245 61.754 63.200 -0.335 0.000 0.844 278 S HN 0.334 nan 8.310 nan 0.000 0.459 279 F N 1.667 121.551 119.950 -0.110 0.000 2.186 279 F HA 0.235 4.759 4.527 -0.004 0.000 0.299 279 F C 2.197 177.964 175.800 -0.056 0.000 1.090 279 F CA 0.731 58.695 58.000 -0.060 0.000 1.307 279 F CB -0.462 38.528 39.000 -0.016 0.000 1.019 279 F HN 0.182 nan 8.300 nan 0.000 0.489 280 L N -0.726 120.549 121.223 0.086 0.000 2.072 280 L HA -0.142 4.196 4.340 -0.004 0.000 0.205 280 L C 2.571 179.438 176.870 -0.005 0.000 1.079 280 L CA 0.914 55.791 54.840 0.060 0.000 0.752 280 L CB -0.514 41.588 42.059 0.072 0.000 0.906 280 L HN -0.019 nan 8.230 nan 0.000 0.436 281 R N 1.041 121.371 120.500 -0.283 0.000 2.103 281 R HA -0.186 4.151 4.340 -0.004 0.000 0.242 281 R C 2.153 178.354 176.300 -0.165 0.000 1.142 281 R CA 1.916 57.801 56.100 -0.357 0.000 0.960 281 R CB -0.617 29.181 30.300 -0.836 0.000 0.858 281 R HN 0.320 nan 8.270 nan 0.000 0.439 282 A N -0.698 122.049 122.820 -0.122 0.000 1.898 282 A HA -0.150 4.167 4.320 -0.004 0.000 0.216 282 A C 2.165 179.765 177.584 0.027 0.000 1.181 282 A CA 1.339 53.346 52.037 -0.051 0.000 0.620 282 A CB -1.013 17.967 19.000 -0.032 0.000 0.819 282 A HN 0.600 nan 8.150 nan 0.000 0.442 283 Y N 0.425 120.724 120.300 -0.003 0.000 2.114 283 Y HA -0.321 4.226 4.550 -0.004 0.000 0.282 283 Y C 2.543 178.442 175.900 -0.003 0.000 1.165 283 Y CA 2.624 60.732 58.100 0.013 0.000 1.148 283 Y CB -0.344 38.126 38.460 0.017 0.000 0.972 283 Y HN 0.396 nan 8.280 nan 0.000 0.504 284 Q N -0.177 119.671 119.800 0.080 0.000 2.119 284 Q HA -0.190 4.147 4.340 -0.004 0.000 0.201 284 Q C 2.097 178.035 176.000 -0.103 0.000 0.972 284 Q CA 1.823 57.628 55.803 0.003 0.000 0.847 284 Q CB -0.174 28.604 28.738 0.066 0.000 0.903 284 Q HN 0.441 nan 8.270 nan 0.000 0.433 285 Q N -0.310 119.434 119.800 -0.093 0.000 2.123 285 Q HA -0.079 4.259 4.340 -0.004 0.000 0.199 285 Q C 1.731 177.677 176.000 -0.090 0.000 0.966 285 Q CA 1.519 57.266 55.803 -0.093 0.000 0.845 285 Q CB -0.498 28.181 28.738 -0.098 0.000 0.907 285 Q HN 0.497 nan 8.270 nan 0.000 0.439 286 N N 0.854 119.493 118.700 -0.102 0.000 2.120 286 N HA -0.187 4.550 4.740 -0.004 0.000 0.188 286 N C 1.662 177.134 175.510 -0.063 0.000 1.024 286 N CA 1.284 54.310 53.050 -0.041 0.000 0.852 286 N CB 0.068 38.535 38.487 -0.034 0.000 1.003 286 N HN 0.095 nan 8.380 nan 0.000 0.424 287 E N -0.171 119.896 120.200 -0.223 0.000 2.072 287 E HA -0.088 4.259 4.350 -0.004 0.000 0.191 287 E C 1.883 178.445 176.600 -0.062 0.000 0.985 287 E CA 1.291 57.570 56.400 -0.201 0.000 0.801 287 E CB -0.640 28.842 29.700 -0.364 0.000 0.750 287 E HN 0.509 nan 8.360 nan 0.000 0.452 288 G N -0.431 108.322 108.800 -0.078 0.000 2.408 288 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.217 288 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.217 288 G C 1.609 176.493 174.900 -0.028 0.000 1.150 288 G CA 1.089 46.152 45.100 -0.062 0.000 0.776 288 G HN 0.381 nan 8.290 nan 0.000 0.542 289 H N 0.006 118.965 119.070 -0.185 0.000 2.389 289 H HA 0.032 4.586 4.556 -0.003 0.000 0.299 289 H C 1.662 176.755 175.328 -0.392 0.000 1.081 289 H CA 1.226 57.096 56.048 -0.296 0.000 1.345 289 H CB -0.032 29.496 29.762 -0.391 0.000 1.393 289 H HN 0.384 nan 8.280 nan 0.000 0.520 290 H N -1.092 117.861 119.070 -0.196 0.000 2.520 290 H HA 0.075 4.628 4.556 -0.004 0.000 0.284 290 H C -0.067 175.016 175.328 -0.408 0.000 1.037 290 H CA -0.023 55.824 56.048 -0.335 0.000 1.168 290 H CB -0.644 28.967 29.762 -0.252 0.000 1.497 290 H HN 0.441 nan 8.280 nan 0.000 0.547 291 H N 1.040 119.951 119.070 -0.265 0.000 2.815 291 H HA 0.049 4.603 4.556 -0.004 0.000 0.350 291 H C 0.120 175.263 175.328 -0.309 0.000 1.080 291 H CA 0.465 56.374 56.048 -0.231 0.000 1.433 291 H CB 0.463 30.155 29.762 -0.115 0.000 1.432 291 H HN 0.186 nan 8.280 nan 0.000 0.592 292 H N 0.000 118.832 119.070 -0.397 0.000 2.539 292 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 292 H CA 0.000 55.941 56.048 -0.178 0.000 1.023 292 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 292 H HN 0.000 nan 8.280 nan 0.000 0.496