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 3pns_1_K DATA FIRST_RESID 7 DATA SEQUENCE TKTVFHLGVT EADLNGATLA IIPGDPARVQ KIAELXDNPV FLASHREYTV DATA SEQUENCE YRAELDGQSV VVCSTGIGGP STSIAVEELA QLGVRTFLRV GTTGAIQPHV DATA SEQUENCE NVGDXIVTTG SVRLDGASLH FAPXEFPAVP DFDVATAXKA AAQESGATVH DATA SEQUENCE XGVTASSDTF YPGQERYDTF TGRVVRRFQG SXKEWQDXGV LNFEXESATL DATA SEQUENCE LTXCASSGLK AGCVAGVIIN RTQKEIPDHA TLKETEARSI KVVVEAARKX DATA SEQUENCE L 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.699 174.700 -0.001 0.000 1.109 7 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 7 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 8 K N 2.048 122.449 120.400 0.001 0.000 2.297 8 K HA 0.573 4.893 4.320 -0.000 0.000 0.286 8 K C -0.213 176.389 176.600 0.003 0.000 1.053 8 K CA -0.172 56.119 56.287 0.006 0.000 0.940 8 K CB 1.017 33.524 32.500 0.011 0.000 1.019 8 K HN 0.604 nan 8.250 nan 0.000 0.475 9 T N 2.258 116.813 114.554 0.001 0.000 2.823 9 T HA 0.446 4.796 4.350 -0.000 0.000 0.279 9 T C -0.251 174.453 174.700 0.006 0.000 0.998 9 T CA -0.876 61.219 62.100 -0.007 0.000 0.994 9 T CB 0.688 69.539 68.868 -0.028 0.000 0.960 9 T HN 0.334 nan 8.240 nan 0.000 0.448 10 V N 4.031 123.951 119.914 0.011 0.000 2.924 10 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 10 V C 1.336 177.450 176.094 0.033 0.000 1.073 10 V CA -0.410 61.918 62.300 0.046 0.000 1.098 10 V CB -0.066 31.784 31.823 0.045 0.000 1.000 10 V HN 0.914 nan 8.190 nan 0.000 0.484 11 F N 2.287 122.196 119.950 -0.068 0.000 2.134 11 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 11 F C 1.987 177.613 175.800 -0.291 0.000 1.097 11 F CA 2.560 60.449 58.000 -0.186 0.000 1.264 11 F CB -0.129 38.737 39.000 -0.223 0.000 1.001 11 F HN 0.808 nan 8.300 nan 0.000 0.479 12 H N -1.296 117.751 119.070 -0.039 0.000 2.506 12 H HA 0.213 4.769 4.556 -0.000 0.000 0.289 12 H C 2.081 177.358 175.328 -0.086 0.000 1.009 12 H CA 1.083 57.079 56.048 -0.087 0.000 1.303 12 H CB -0.177 29.599 29.762 0.024 0.000 1.453 12 H HN 0.162 nan 8.280 nan 0.000 0.526 13 L N -0.464 120.765 121.223 0.011 0.000 2.240 13 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 13 L C 1.234 178.176 176.870 0.119 0.000 1.106 13 L CA 0.718 55.584 54.840 0.043 0.000 0.793 13 L CB -0.243 41.796 42.059 -0.033 0.000 0.927 13 L HN 0.555 nan 8.230 nan 0.000 0.446 14 G N 1.214 110.001 108.800 -0.021 0.000 2.221 14 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.265 14 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.265 14 G C 0.095 175.006 174.900 0.018 0.000 1.041 14 G CA 0.381 45.454 45.100 -0.045 0.000 0.807 14 G HN 0.319 nan 8.290 nan 0.000 0.502 15 V N -3.099 116.812 119.914 -0.006 0.000 3.046 15 V HA 1.011 5.131 4.120 -0.000 0.000 0.316 15 V C 0.311 176.393 176.094 -0.021 0.000 1.104 15 V CA 0.056 62.341 62.300 -0.024 0.000 1.006 15 V CB 1.910 33.712 31.823 -0.035 0.000 1.058 15 V HN 1.217 nan 8.190 nan 0.000 0.440 16 T N -1.362 113.177 114.554 -0.025 0.000 2.940 16 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 16 T C 0.623 175.314 174.700 -0.015 0.000 1.045 16 T CA -0.015 62.074 62.100 -0.017 0.000 1.018 16 T CB 1.891 70.747 68.868 -0.019 0.000 1.151 16 T HN 0.721 nan 8.240 nan 0.000 0.529 17 E N 0.957 121.152 120.200 -0.009 0.000 2.070 17 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 17 E C 2.333 178.924 176.600 -0.014 0.000 1.004 17 E CA 1.770 58.165 56.400 -0.008 0.000 0.805 17 E CB -0.873 28.825 29.700 -0.003 0.000 0.744 17 E HN 0.772 nan 8.360 nan 0.000 0.451 18 A N 1.268 124.078 122.820 -0.016 0.000 1.933 18 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 18 A C 1.634 179.202 177.584 -0.025 0.000 1.175 18 A CA 1.689 53.715 52.037 -0.018 0.000 0.628 18 A CB -0.525 18.465 19.000 -0.017 0.000 0.814 18 A HN 0.100 nan 8.150 nan 0.000 0.444 19 D N -0.198 120.183 120.400 -0.033 0.000 2.158 19 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 19 D C 1.497 177.772 176.300 -0.042 0.000 0.995 19 D CA 1.062 55.033 54.000 -0.047 0.000 0.846 19 D CB -0.238 40.525 40.800 -0.063 0.000 0.941 19 D HN 0.318 nan 8.370 nan 0.000 0.456 20 L N 0.565 121.769 121.223 -0.032 0.000 2.478 20 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 20 L C 0.787 177.643 176.870 -0.024 0.000 1.140 20 L CA 0.417 55.241 54.840 -0.027 0.000 0.842 20 L CB -0.613 41.432 42.059 -0.024 0.000 0.953 20 L HN 0.088 nan 8.230 nan 0.000 0.452 21 N N 0.362 119.049 118.700 -0.022 0.000 2.727 21 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 21 N C 1.109 176.609 175.510 -0.018 0.000 1.048 21 N CA 0.767 53.806 53.050 -0.018 0.000 0.714 21 N CB -0.801 37.676 38.487 -0.016 0.000 0.959 21 N HN 0.603 nan 8.380 nan 0.000 0.544 22 G N -1.801 106.988 108.800 -0.019 0.000 2.176 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 22 G C 0.280 175.163 174.900 -0.028 0.000 0.979 22 G CA 0.745 45.833 45.100 -0.020 0.000 0.641 22 G HN 1.114 nan 8.290 nan 0.000 0.530 23 A N 0.571 123.371 122.820 -0.033 0.000 2.546 23 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 23 A C 1.469 179.013 177.584 -0.067 0.000 1.063 23 A CA 1.924 53.932 52.037 -0.048 0.000 0.757 23 A CB 0.151 19.122 19.000 -0.047 0.000 0.991 23 A HN 1.668 nan 8.150 nan 0.000 0.503 24 T N 0.322 114.826 114.554 -0.083 0.000 3.043 24 T HA 0.409 4.759 4.350 -0.000 0.000 0.272 24 T C 0.043 174.633 174.700 -0.183 0.000 0.990 24 T CA 0.028 62.061 62.100 -0.112 0.000 0.897 24 T CB -0.456 68.368 68.868 -0.073 0.000 1.111 24 T HN 0.563 nan 8.240 nan 0.000 0.529 25 L N 1.684 122.800 121.223 -0.178 0.000 2.362 25 L HA 0.878 5.218 4.340 -0.000 0.000 0.275 25 L C -1.207 175.525 176.870 -0.230 0.000 0.998 25 L CA -0.944 53.761 54.840 -0.225 0.000 0.820 25 L CB 1.797 43.775 42.059 -0.134 0.000 1.270 25 L HN 0.211 nan 8.230 nan 0.000 0.415 26 A N 5.799 128.421 122.820 -0.329 0.000 2.365 26 A HA 0.740 5.060 4.320 -0.000 0.000 0.318 26 A C -0.975 176.560 177.584 -0.081 0.000 1.091 26 A CA -0.587 51.335 52.037 -0.192 0.000 0.763 26 A CB 1.149 20.020 19.000 -0.216 0.000 1.248 26 A HN 0.685 nan 8.150 nan 0.000 0.442 27 I N 3.006 123.569 120.570 -0.012 0.000 2.321 27 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 27 I C -0.492 175.662 176.117 0.061 0.000 0.998 27 I CA -0.314 61.000 61.300 0.023 0.000 1.227 27 I CB 1.235 39.241 38.000 0.009 0.000 1.368 27 I HN 0.606 nan 8.210 nan 0.000 0.466 28 I N 6.106 126.729 120.570 0.088 0.000 2.555 28 I HA 0.498 4.668 4.170 -0.000 0.000 0.275 28 I C -2.640 173.522 176.117 0.074 0.000 1.082 28 I CA -1.958 59.406 61.300 0.108 0.000 1.167 28 I CB 0.765 38.861 38.000 0.160 0.000 1.312 28 I HN 0.207 nan 8.210 nan 0.000 0.493 29 P HA 0.218 nan 4.420 nan 0.000 0.277 29 P C 0.742 178.066 177.300 0.040 0.000 1.271 29 P CA -0.063 63.057 63.100 0.034 0.000 0.795 29 P CB 1.532 33.241 31.700 0.015 0.000 1.101 30 G N -0.705 108.109 108.800 0.023 0.000 2.459 30 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.213 30 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.213 30 G C 0.253 175.154 174.900 0.002 0.000 1.155 30 G CA 0.404 45.513 45.100 0.015 0.000 0.811 30 G HN 0.517 nan 8.290 nan 0.000 0.534 31 D N 0.458 120.854 120.400 -0.006 0.000 2.316 31 D HA 0.303 4.943 4.640 -0.000 0.000 0.245 31 D C -1.442 174.854 176.300 -0.006 0.000 1.171 31 D CA -2.446 51.544 54.000 -0.017 0.000 0.856 31 D CB 1.923 42.708 40.800 -0.025 0.000 1.090 31 D HN -0.059 nan 8.370 nan 0.000 0.476 32 P HA -0.123 nan 4.420 nan 0.000 0.218 32 P C 0.867 178.173 177.300 0.011 0.000 1.146 32 P CA 1.160 64.275 63.100 0.025 0.000 0.813 32 P CB 0.203 31.916 31.700 0.020 0.000 0.778 33 A N -0.438 122.375 122.820 -0.012 0.000 2.067 33 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 33 A C 2.148 179.703 177.584 -0.048 0.000 1.158 33 A CA 1.082 53.103 52.037 -0.026 0.000 0.661 33 A CB -0.746 18.239 19.000 -0.026 0.000 0.801 33 A HN 0.097 nan 8.150 nan 0.000 0.452 34 R N -0.804 119.667 120.500 -0.047 0.000 2.317 34 R HA 0.129 4.469 4.340 -0.000 0.000 0.208 34 R C 1.525 177.765 176.300 -0.100 0.000 0.914 34 R CA 0.422 56.483 56.100 -0.065 0.000 1.060 34 R CB -0.007 30.267 30.300 -0.044 0.000 1.015 34 R HN 0.386 nan 8.270 nan 0.000 0.498 35 V N 1.209 121.057 119.914 -0.110 0.000 2.332 35 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 35 V C 2.470 178.327 176.094 -0.395 0.000 1.055 35 V CA 1.908 64.107 62.300 -0.168 0.000 1.038 35 V CB -0.434 31.343 31.823 -0.076 0.000 0.651 35 V HN 0.379 nan 8.190 nan 0.000 0.450 36 Q N -0.222 119.271 119.800 -0.511 0.000 2.084 36 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 36 Q C 2.339 178.163 176.000 -0.292 0.000 0.978 36 Q CA 1.433 56.862 55.803 -0.622 0.000 0.844 36 Q CB -0.011 28.492 28.738 -0.392 0.000 0.898 36 Q HN 0.506 nan 8.270 nan 0.000 0.426 37 K N 0.303 120.595 120.400 -0.180 0.000 2.103 37 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 37 K C 2.058 178.604 176.600 -0.091 0.000 1.048 37 K CA 1.152 57.376 56.287 -0.106 0.000 0.930 37 K CB -0.195 32.259 32.500 -0.076 0.000 0.716 37 K HN 0.393 nan 8.250 nan 0.000 0.444 38 I N 0.898 121.405 120.570 -0.104 0.000 2.233 38 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 38 I C 2.532 178.611 176.117 -0.063 0.000 1.093 38 I CA 0.946 62.205 61.300 -0.070 0.000 1.380 38 I CB -0.508 37.458 38.000 -0.057 0.000 1.067 38 I HN 0.027 nan 8.210 nan 0.000 0.413 39 A N 0.417 123.177 122.820 -0.100 0.000 1.978 39 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 39 A C 2.168 179.744 177.584 -0.013 0.000 1.170 39 A CA 1.978 53.991 52.037 -0.039 0.000 0.636 39 A CB -0.600 18.379 19.000 -0.035 0.000 0.810 39 A HN 0.413 nan 8.150 nan 0.000 0.448 40 E N -0.630 119.544 120.200 -0.042 0.000 2.204 40 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 40 E C 0.739 177.333 176.600 -0.010 0.000 0.989 40 E CA 0.056 56.446 56.400 -0.017 0.000 0.824 40 E CB -0.159 29.521 29.700 -0.032 0.000 0.756 40 E HN 0.644 nan 8.360 nan 0.000 0.477 44 N N 0.124 118.844 118.700 0.033 0.000 2.714 44 N HA -0.103 4.637 4.740 -0.000 0.000 0.253 44 N C -2.489 173.058 175.510 0.062 0.000 1.024 44 N CA 0.388 53.462 53.050 0.040 0.000 0.726 44 N CB -1.173 37.331 38.487 0.027 0.000 0.908 44 N HN 0.291 nan 8.380 nan 0.000 0.542 45 P HA 0.166 nan 4.420 nan 0.000 0.268 45 P C -0.111 177.280 177.300 0.151 0.000 1.205 45 P CA 0.018 63.214 63.100 0.159 0.000 0.771 45 P CB 1.052 32.876 31.700 0.207 0.000 0.858 46 V N 4.184 124.179 119.914 0.134 0.000 2.686 46 V HA 0.251 4.371 4.120 -0.000 0.000 0.306 46 V C -0.208 175.791 176.094 -0.159 0.000 1.065 46 V CA -0.777 61.536 62.300 0.022 0.000 0.894 46 V CB 1.633 33.453 31.823 -0.005 0.000 1.004 46 V HN 0.453 nan 8.190 nan 0.000 0.424 47 F N 4.678 124.333 119.950 -0.491 0.000 2.495 47 F HA 0.434 4.961 4.527 -0.000 0.000 0.365 47 F C 0.640 176.189 175.800 -0.420 0.000 1.090 47 F CA 0.006 57.483 58.000 -0.872 0.000 1.235 47 F CB 0.662 39.263 39.000 -0.664 0.000 1.119 47 F HN 0.424 nan 8.300 nan 0.000 0.562 48 L N 4.301 124.868 121.223 -1.094 0.000 2.435 48 L HA 0.530 4.870 4.340 -0.000 0.000 0.195 48 L C 0.461 176.688 176.870 -1.071 0.000 1.072 48 L CA 0.366 54.724 54.840 -0.803 0.000 0.833 48 L CB -0.369 41.463 42.059 -0.379 0.000 1.081 48 L HN 0.727 nan 8.230 nan 0.000 0.485 49 A N -0.757 121.338 122.820 -1.208 0.000 2.599 49 A HA 0.581 4.901 4.320 -0.000 0.000 0.294 49 A C -1.228 176.203 177.584 -0.254 0.000 1.055 49 A CA -0.267 51.372 52.037 -0.664 0.000 0.683 49 A CB 1.627 20.505 19.000 -0.203 0.000 1.278 49 A HN -0.111 nan 8.150 nan 0.000 0.412 50 S N 1.207 116.835 115.700 -0.120 0.000 2.779 50 S HA 0.680 5.150 4.470 -0.000 0.000 0.293 50 S C -1.483 172.920 174.600 -0.328 0.000 1.150 50 S CA -0.490 57.714 58.200 0.007 0.000 1.057 50 S CB 0.333 63.674 63.200 0.235 0.000 1.021 50 S HN 0.722 nan 8.310 nan 0.000 0.485 51 H N 3.505 122.675 119.070 0.168 0.000 2.771 51 H HA 0.551 5.106 4.556 -0.000 0.000 0.361 51 H C 0.540 175.954 175.328 0.143 0.000 1.108 51 H CA -0.544 55.585 56.048 0.136 0.000 1.201 51 H CB 1.555 31.389 29.762 0.120 0.000 1.681 51 H HN 0.771 nan 8.280 nan 0.000 0.534 52 R N 0.464 121.071 120.500 0.178 0.000 3.835 52 R HA -0.218 4.122 4.340 -0.000 0.000 0.455 52 R C 1.074 177.332 176.300 -0.071 0.000 0.241 52 R CA 1.780 57.907 56.100 0.046 0.000 1.439 52 R CB -0.792 29.546 30.300 0.063 0.000 0.987 52 R HN 0.793 nan 8.270 nan 0.000 0.570 53 E N 1.434 121.453 120.200 -0.302 0.000 2.476 53 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 53 E C -0.411 176.003 176.600 -0.309 0.000 1.064 53 E CA 0.704 56.913 56.400 -0.318 0.000 0.866 53 E CB 0.130 29.606 29.700 -0.374 0.000 0.952 53 E HN 0.408 nan 8.360 nan 0.000 0.492 54 Y N 1.448 121.807 120.300 0.098 0.000 2.518 54 Y HA 0.296 4.846 4.550 -0.000 0.000 0.344 54 Y C 0.128 176.102 175.900 0.123 0.000 0.982 54 Y CA -0.589 57.576 58.100 0.109 0.000 1.234 54 Y CB 1.377 39.915 38.460 0.129 0.000 1.114 54 Y HN -0.249 nan 8.280 nan 0.000 0.515 55 T N 4.155 118.865 114.554 0.259 0.000 2.758 55 T HA 0.547 4.896 4.350 -0.000 0.000 0.285 55 T C -0.513 174.367 174.700 0.299 0.000 0.981 55 T CA -0.595 61.674 62.100 0.283 0.000 0.965 55 T CB 0.644 69.678 68.868 0.278 0.000 0.927 55 T HN 0.239 nan 8.240 nan 0.000 0.448 56 V N 4.943 125.009 119.914 0.254 0.000 2.409 56 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 56 V C -0.982 175.225 176.094 0.189 0.000 1.020 56 V CA -0.938 61.470 62.300 0.180 0.000 0.848 56 V CB 0.740 32.590 31.823 0.045 0.000 0.990 56 V HN 0.831 nan 8.190 nan 0.000 0.430 57 Y N 2.951 123.275 120.300 0.040 0.000 2.598 57 Y HA 0.717 5.267 4.550 -0.000 0.000 0.340 57 Y C 0.326 176.231 175.900 0.008 0.000 1.038 57 Y CA -0.966 57.159 58.100 0.041 0.000 1.100 57 Y CB 2.318 40.828 38.460 0.084 0.000 1.281 57 Y HN 0.460 nan 8.280 nan 0.000 0.488 58 R N 1.119 121.707 120.500 0.146 0.000 2.686 58 R HA 0.880 5.220 4.340 -0.000 0.000 0.286 58 R C -1.541 174.820 176.300 0.103 0.000 0.969 58 R CA -0.465 55.683 56.100 0.080 0.000 0.898 58 R CB 1.774 32.083 30.300 0.014 0.000 1.183 58 R HN 0.825 nan 8.270 nan 0.000 0.456 59 A N 2.129 124.991 122.820 0.069 0.000 2.535 59 A HA 0.477 4.797 4.320 -0.000 0.000 0.296 59 A C -1.633 175.968 177.584 0.029 0.000 1.248 59 A CA -0.680 51.393 52.037 0.059 0.000 0.686 59 A CB 1.725 20.765 19.000 0.066 0.000 1.315 59 A HN 0.695 nan 8.150 nan 0.000 0.460 60 E N -0.249 119.964 120.200 0.022 0.000 2.199 60 E HA 0.565 4.915 4.350 -0.000 0.000 0.265 60 E C -2.185 174.418 176.600 0.006 0.000 0.882 60 E CA -0.545 55.861 56.400 0.010 0.000 0.759 60 E CB 1.603 31.309 29.700 0.009 0.000 1.148 60 E HN 0.478 nan 8.360 nan 0.000 0.412 61 L N 4.621 125.844 121.223 -0.001 0.000 2.349 61 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 61 L C -0.930 175.937 176.870 -0.006 0.000 0.996 61 L CA -0.085 54.752 54.840 -0.004 0.000 0.825 61 L CB 1.468 43.521 42.059 -0.009 0.000 1.243 61 L HN 0.654 nan 8.230 nan 0.000 0.412 62 D N 4.662 125.059 120.400 -0.005 0.000 2.692 62 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 62 D C 1.144 177.441 176.300 -0.005 0.000 1.172 62 D CA 1.441 55.438 54.000 -0.005 0.000 0.636 62 D CB -0.865 39.930 40.800 -0.007 0.000 1.028 62 D HN 1.181 nan 8.370 nan 0.000 0.419 63 G N -0.549 108.249 108.800 -0.003 0.000 2.179 63 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 63 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 63 G C 0.167 175.064 174.900 -0.005 0.000 0.977 63 G CA 0.558 45.656 45.100 -0.003 0.000 0.641 63 G HN 0.510 nan 8.290 nan 0.000 0.533 64 Q N 0.217 120.012 119.800 -0.008 0.000 2.309 64 Q HA 0.587 4.927 4.340 -0.000 0.000 0.264 64 Q C -0.012 175.981 176.000 -0.012 0.000 1.008 64 Q CA -0.358 55.438 55.803 -0.011 0.000 0.853 64 Q CB 1.933 30.662 28.738 -0.015 0.000 1.314 64 Q HN 0.197 nan 8.270 nan 0.000 0.448 65 S N 1.267 116.959 115.700 -0.014 0.000 2.549 65 S HA 0.252 4.722 4.470 -0.000 0.000 0.286 65 S C -0.514 174.074 174.600 -0.021 0.000 1.314 65 S CA -0.258 57.934 58.200 -0.013 0.000 1.062 65 S CB 0.226 63.416 63.200 -0.015 0.000 0.865 65 S HN 0.384 nan 8.310 nan 0.000 0.498 66 V N 5.601 125.507 119.914 -0.014 0.000 2.808 66 V HA 0.437 4.557 4.120 -0.000 0.000 0.308 66 V C -0.456 175.635 176.094 -0.005 0.000 1.099 66 V CA -0.777 61.510 62.300 -0.021 0.000 0.920 66 V CB 2.233 34.046 31.823 -0.018 0.000 1.014 66 V HN 0.728 nan 8.190 nan 0.000 0.425 67 V N 4.851 124.753 119.914 -0.019 0.000 2.617 67 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 67 V C -0.397 175.714 176.094 0.029 0.000 1.048 67 V CA -0.422 61.884 62.300 0.009 0.000 0.964 67 V CB 2.059 33.877 31.823 -0.009 0.000 1.004 67 V HN 0.614 nan 8.190 nan 0.000 0.466 68 V N 3.439 123.398 119.914 0.076 0.000 2.483 68 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 68 V C -0.542 175.625 176.094 0.122 0.000 1.027 68 V CA -0.468 61.880 62.300 0.078 0.000 0.855 68 V CB 1.575 33.431 31.823 0.056 0.000 0.995 68 V HN 0.987 nan 8.190 nan 0.000 0.424 69 C N 5.064 124.435 119.300 0.118 0.000 2.481 69 C HA 0.743 5.203 4.460 -0.000 0.000 0.324 69 C C 0.521 175.607 174.990 0.161 0.000 1.170 69 C CA -0.338 58.773 59.018 0.155 0.000 1.361 69 C CB 1.106 28.935 27.740 0.148 0.000 1.977 69 C HN 1.042 nan 8.230 nan 0.000 0.459 70 S N 3.259 119.068 115.700 0.181 0.000 2.601 70 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 70 S C 0.796 175.533 174.600 0.229 0.000 1.305 70 S CA 0.332 58.622 58.200 0.150 0.000 1.022 70 S CB 1.341 64.602 63.200 0.101 0.000 0.940 70 S HN 1.042 nan 8.310 nan 0.000 0.525 71 T N -1.919 112.730 114.554 0.158 0.000 3.010 71 T HA 0.545 4.895 4.350 -0.000 0.000 0.257 71 T C 1.161 175.903 174.700 0.070 0.000 1.020 71 T CA 0.253 62.478 62.100 0.208 0.000 0.938 71 T CB -0.759 68.189 68.868 0.132 0.000 1.049 71 T HN 1.838 nan 8.240 nan 0.000 0.522 72 G N 1.805 110.588 108.800 -0.028 0.000 2.698 72 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.233 72 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.233 72 G C -0.564 174.315 174.900 -0.036 0.000 1.352 72 G CA -0.374 44.675 45.100 -0.084 0.000 0.879 72 G HN 0.634 nan 8.290 nan 0.000 0.567 73 I N 2.114 122.658 120.570 -0.045 0.000 2.353 73 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 73 I C 1.025 177.134 176.117 -0.013 0.000 0.992 73 I CA 0.711 61.996 61.300 -0.026 0.000 1.268 73 I CB 0.735 38.713 38.000 -0.038 0.000 1.387 73 I HN 2.016 nan 8.210 nan 0.000 0.478 74 G N 3.805 112.605 108.800 -0.000 0.000 2.663 74 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 74 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 74 G C 0.575 175.477 174.900 0.004 0.000 1.246 74 G CA -0.467 44.634 45.100 0.002 0.000 0.795 74 G HN 0.944 nan 8.290 nan 0.000 0.627 75 G N 0.573 109.373 108.800 0.000 0.000 2.513 75 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 75 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 75 G C 0.135 175.036 174.900 0.001 0.000 1.160 75 G CA 2.316 47.415 45.100 -0.002 0.000 0.767 75 G HN 0.709 nan 8.290 nan 0.000 0.571 76 P HA -0.056 nan 4.420 nan 0.000 0.215 76 P C 2.277 179.591 177.300 0.024 0.000 1.157 76 P CA 1.817 64.912 63.100 -0.010 0.000 0.863 76 P CB -0.121 31.564 31.700 -0.024 0.000 0.787 77 S N -1.736 113.989 115.700 0.040 0.000 2.402 77 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 77 S C 1.833 176.538 174.600 0.175 0.000 1.021 77 S CA 1.877 60.145 58.200 0.113 0.000 0.974 77 S CB -1.238 61.981 63.200 0.031 0.000 0.800 77 S HN 0.123 nan 8.310 nan 0.000 0.484 78 T N 1.554 116.157 114.554 0.081 0.000 2.812 78 T HA -0.070 4.279 4.350 -0.000 0.000 0.264 78 T C 2.229 176.917 174.700 -0.020 0.000 1.042 78 T CA 1.519 63.646 62.100 0.045 0.000 1.140 78 T CB -0.519 68.348 68.868 -0.001 0.000 0.870 78 T HN 0.714 nan 8.240 nan 0.000 0.445 79 S N 1.744 117.434 115.700 -0.016 0.000 2.382 79 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 79 S C 2.082 176.668 174.600 -0.023 0.000 1.027 79 S CA 0.809 58.995 58.200 -0.024 0.000 0.991 79 S CB -0.845 62.437 63.200 0.138 0.000 0.823 79 S HN 0.496 nan 8.310 nan 0.000 0.469 80 I N 2.475 123.027 120.570 -0.031 0.000 2.142 80 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 80 I C 3.151 179.163 176.117 -0.174 0.000 1.078 80 I CA 1.308 62.540 61.300 -0.113 0.000 1.343 80 I CB -0.842 37.007 38.000 -0.251 0.000 1.046 80 I HN 0.434 nan 8.210 nan 0.000 0.405 81 A N 0.543 123.235 122.820 -0.212 0.000 1.902 81 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 81 A C 2.435 179.965 177.584 -0.089 0.000 1.181 81 A CA 1.843 53.748 52.037 -0.219 0.000 0.623 81 A CB -0.994 17.962 19.000 -0.074 0.000 0.818 81 A HN 0.252 nan 8.150 nan 0.000 0.443 82 V N 0.249 120.070 119.914 -0.156 0.000 2.295 82 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 82 V C 2.627 178.604 176.094 -0.195 0.000 1.049 82 V CA 2.453 64.544 62.300 -0.347 0.000 1.024 82 V CB -0.784 30.652 31.823 -0.645 0.000 0.648 82 V HN 0.774 nan 8.190 nan 0.000 0.447 83 E N 0.904 121.033 120.200 -0.117 0.000 2.077 83 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 83 E C 2.058 178.672 176.600 0.023 0.000 0.989 83 E CA 1.911 58.296 56.400 -0.025 0.000 0.800 83 E CB -0.271 29.449 29.700 0.032 0.000 0.746 83 E HN 0.700 nan 8.360 nan 0.000 0.452 84 E N -0.068 120.141 120.200 0.015 0.000 2.112 84 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 84 E C 2.284 178.921 176.600 0.061 0.000 0.979 84 E CA 0.826 57.248 56.400 0.037 0.000 0.814 84 E CB -0.099 29.612 29.700 0.019 0.000 0.762 84 E HN 0.308 nan 8.360 nan 0.000 0.460 85 L N 0.864 122.147 121.223 0.100 0.000 2.046 85 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 85 L C 2.636 179.625 176.870 0.199 0.000 1.077 85 L CA 1.021 55.963 54.840 0.169 0.000 0.747 85 L CB -0.494 41.758 42.059 0.320 0.000 0.896 85 L HN 0.129 nan 8.230 nan 0.000 0.432 86 A N -0.412 122.562 122.820 0.256 0.000 1.933 86 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 86 A C 2.209 179.859 177.584 0.109 0.000 1.175 86 A CA 1.514 53.681 52.037 0.216 0.000 0.628 86 A CB -0.479 18.622 19.000 0.169 0.000 0.814 86 A HN 0.485 nan 8.150 nan 0.000 0.444 87 Q N -0.672 119.177 119.800 0.082 0.000 2.226 87 Q HA -0.021 4.318 4.340 -0.000 0.000 0.204 87 Q C 1.375 177.402 176.000 0.045 0.000 0.975 87 Q CA 1.003 56.840 55.803 0.056 0.000 0.866 87 Q CB -0.223 28.545 28.738 0.049 0.000 0.915 87 Q HN 0.665 nan 8.270 nan 0.000 0.440 88 L N -1.315 119.937 121.223 0.048 0.000 2.628 88 L HA 0.216 4.556 4.340 -0.000 0.000 0.229 88 L C 0.974 177.855 176.870 0.019 0.000 1.137 88 L CA 0.383 55.239 54.840 0.028 0.000 0.909 88 L CB 0.372 42.445 42.059 0.022 0.000 1.137 88 L HN 0.389 nan 8.230 nan 0.000 0.470 89 G N -0.262 108.556 108.800 0.029 0.000 2.184 89 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 89 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 89 G C 0.171 175.065 174.900 -0.010 0.000 0.995 89 G CA -0.260 44.847 45.100 0.013 0.000 0.651 89 G HN 0.032 nan 8.290 nan 0.000 0.511 90 V N 1.561 121.464 119.914 -0.018 0.000 2.637 90 V HA 0.466 4.586 4.120 -0.000 0.000 0.296 90 V C 1.394 177.419 176.094 -0.114 0.000 1.046 90 V CA 0.095 62.299 62.300 -0.159 0.000 1.066 90 V CB 1.453 33.085 31.823 -0.319 0.000 0.968 90 V HN 0.307 nan 8.190 nan 0.000 0.483 91 R N 1.485 121.869 120.500 -0.193 0.000 2.453 91 R HA 0.228 4.568 4.340 -0.000 0.000 0.233 91 R C 0.096 176.369 176.300 -0.046 0.000 0.895 91 R CA 0.153 56.238 56.100 -0.025 0.000 1.028 91 R CB 0.939 31.236 30.300 -0.004 0.000 1.255 91 R HN 0.670 nan 8.270 nan 0.000 0.571 92 T N 1.162 115.526 114.554 -0.316 0.000 2.848 92 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 92 T C -1.112 173.292 174.700 -0.493 0.000 0.995 92 T CA -0.281 61.701 62.100 -0.197 0.000 0.970 92 T CB 1.334 70.130 68.868 -0.120 0.000 0.976 92 T HN -0.171 nan 8.240 nan 0.000 0.441 93 F N 2.767 122.710 119.950 -0.011 0.000 2.499 93 F HA 0.547 5.074 4.527 -0.000 0.000 0.333 93 F C -0.660 175.133 175.800 -0.012 0.000 1.138 93 F CA -1.058 56.935 58.000 -0.012 0.000 0.945 93 F CB 1.268 40.256 39.000 -0.019 0.000 1.181 93 F HN 0.217 nan 8.300 nan 0.000 0.435 94 L N 4.194 125.478 121.223 0.103 0.000 2.283 94 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 94 L C 0.028 176.940 176.870 0.070 0.000 1.033 94 L CA -0.530 54.347 54.840 0.061 0.000 0.848 94 L CB 0.943 43.011 42.059 0.016 0.000 1.226 94 L HN 0.442 nan 8.230 nan 0.000 0.429 95 R N 2.802 123.342 120.500 0.067 0.000 2.340 95 R HA 0.660 5.000 4.340 -0.000 0.000 0.300 95 R C -1.215 175.102 176.300 0.030 0.000 1.069 95 R CA -0.179 55.953 56.100 0.053 0.000 0.984 95 R CB 1.266 31.591 30.300 0.042 0.000 1.003 95 R HN 0.355 nan 8.270 nan 0.000 0.459 96 V N 4.316 124.245 119.914 0.025 0.000 2.735 96 V HA 0.957 5.076 4.120 -0.000 0.000 0.310 96 V C -0.422 175.679 176.094 0.012 0.000 1.061 96 V CA 0.261 62.568 62.300 0.013 0.000 0.913 96 V CB 1.699 33.526 31.823 0.006 0.000 1.005 96 V HN 0.983 nan 8.190 nan 0.000 0.428 97 G N 3.199 112.005 108.800 0.009 0.000 2.619 97 G HA2 0.685 4.645 3.960 -0.000 0.000 0.305 97 G HA3 0.685 4.645 3.960 -0.000 0.000 0.305 97 G C -0.626 174.280 174.900 0.011 0.000 1.330 97 G CA 0.112 45.219 45.100 0.011 0.000 0.789 97 G HN 1.143 nan 8.290 nan 0.000 0.487 98 T N -2.823 111.741 114.554 0.017 0.000 2.932 98 T HA 0.787 5.137 4.350 -0.000 0.000 0.289 98 T C -0.447 174.276 174.700 0.037 0.000 1.039 98 T CA -0.486 61.627 62.100 0.022 0.000 1.024 98 T CB 2.169 71.050 68.868 0.021 0.000 1.090 98 T HN 0.999 nan 8.240 nan 0.000 0.496 99 T N -0.480 114.096 114.554 0.037 0.000 2.853 99 T HA 0.675 5.025 4.350 -0.000 0.000 0.311 99 T C -0.662 174.063 174.700 0.042 0.000 1.307 99 T CA -0.427 61.699 62.100 0.044 0.000 1.019 99 T CB 1.386 70.268 68.868 0.024 0.000 1.264 99 T HN 1.178 nan 8.240 nan 0.000 0.497 100 G N 1.498 110.331 108.800 0.054 0.000 2.384 100 G HA2 0.652 4.612 3.960 -0.000 0.000 0.316 100 G HA3 0.652 4.612 3.960 -0.000 0.000 0.316 100 G C -0.070 174.851 174.900 0.034 0.000 1.160 100 G CA -0.205 44.923 45.100 0.046 0.000 0.936 100 G HN 0.948 nan 8.290 nan 0.000 0.455 101 A N 2.229 125.042 122.820 -0.012 0.000 2.351 101 A HA 0.606 4.926 4.320 -0.000 0.000 0.257 101 A C 1.045 178.601 177.584 -0.046 0.000 1.087 101 A CA -0.443 51.553 52.037 -0.068 0.000 0.798 101 A CB 0.339 19.266 19.000 -0.122 0.000 1.033 101 A HN 1.309 nan 8.150 nan 0.000 0.488 102 I N -2.612 117.909 120.570 -0.081 0.000 4.225 102 I HA 0.268 4.438 4.170 -0.000 0.000 0.327 102 I C -0.329 175.759 176.117 -0.048 0.000 1.422 102 I CA -0.298 60.980 61.300 -0.036 0.000 1.150 102 I CB 0.242 38.222 38.000 -0.032 0.000 1.192 102 I HN 0.321 nan 8.210 nan 0.000 0.440 103 Q N 2.030 121.762 119.800 -0.113 0.000 2.282 103 Q HA 0.409 4.749 4.340 -0.000 0.000 0.260 103 Q C -2.007 173.915 176.000 -0.129 0.000 0.964 103 Q CA -1.904 53.837 55.803 -0.103 0.000 0.880 103 Q CB 2.086 30.718 28.738 -0.178 0.000 1.286 103 Q HN -0.023 nan 8.270 nan 0.000 0.445 104 P HA -0.152 nan 4.420 nan 0.000 0.220 104 P C 0.836 178.139 177.300 0.004 0.000 1.148 104 P CA 1.362 64.466 63.100 0.007 0.000 0.803 104 P CB 0.114 31.846 31.700 0.054 0.000 0.782 105 H N -1.976 117.073 119.070 -0.035 0.000 2.539 105 H HA 0.141 4.697 4.556 -0.000 0.000 0.267 105 H C -0.122 175.185 175.328 -0.034 0.000 0.982 105 H CA 0.169 56.207 56.048 -0.016 0.000 1.146 105 H CB -0.537 29.226 29.762 0.001 0.000 1.382 105 H HN -0.090 nan 8.280 nan 0.000 0.577 106 V N 3.630 123.216 119.914 -0.547 0.000 2.348 106 V HA 0.091 4.211 4.120 -0.000 0.000 0.270 106 V C -0.026 175.978 176.094 -0.150 0.000 1.037 106 V CA -0.787 61.233 62.300 -0.465 0.000 0.872 106 V CB 0.885 32.289 31.823 -0.699 0.000 1.002 106 V HN 0.354 nan 8.190 nan 0.000 0.464 107 N N 2.928 121.622 118.700 -0.010 0.000 2.515 107 N HA 0.354 5.094 4.740 -0.000 0.000 0.279 107 N C -0.132 175.386 175.510 0.013 0.000 1.164 107 N CA -0.475 52.581 53.050 0.010 0.000 0.982 107 N CB 1.981 40.490 38.487 0.037 0.000 1.170 107 N HN 0.351 nan 8.380 nan 0.000 0.474 108 V N 1.038 120.956 119.914 0.007 0.000 2.720 108 V HA 0.113 4.233 4.120 -0.000 0.000 0.307 108 V C 1.587 177.690 176.094 0.014 0.000 1.071 108 V CA 1.584 63.890 62.300 0.009 0.000 1.199 108 V CB 0.130 31.958 31.823 0.009 0.000 0.900 108 V HN 1.058 nan 8.190 nan 0.000 0.494 109 G N 3.477 112.284 108.800 0.012 0.000 2.241 109 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 109 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 109 G C 0.054 174.964 174.900 0.018 0.000 0.998 109 G CA 0.179 45.284 45.100 0.009 0.000 0.621 109 G HN 0.691 nan 8.290 nan 0.000 0.519 113 V N 4.456 124.382 119.914 0.019 0.000 2.347 113 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 113 V C 0.338 176.430 176.094 -0.005 0.000 1.021 113 V CA -0.414 61.883 62.300 -0.004 0.000 0.847 113 V CB 1.662 33.471 31.823 -0.023 0.000 0.990 113 V HN 0.723 nan 8.190 nan 0.000 0.444 114 T N 3.738 118.286 114.554 -0.011 0.000 2.834 114 T HA 0.115 4.465 4.350 -0.000 0.000 0.298 114 T C 1.311 176.004 174.700 -0.012 0.000 0.966 114 T CA 0.501 62.592 62.100 -0.015 0.000 1.141 114 T CB 0.791 69.647 68.868 -0.019 0.000 0.905 114 T HN 0.974 nan 8.240 nan 0.000 0.535 115 T N 0.227 114.777 114.554 -0.007 0.000 3.044 115 T HA 0.467 4.817 4.350 -0.000 0.000 0.250 115 T C 0.835 175.540 174.700 0.008 0.000 1.081 115 T CA 0.054 62.159 62.100 0.008 0.000 1.040 115 T CB 0.335 69.216 68.868 0.022 0.000 0.962 115 T HN 0.810 nan 8.240 nan 0.000 0.506 116 G N -0.174 108.619 108.800 -0.011 0.000 2.442 116 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 116 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 116 G C -1.580 173.293 174.900 -0.045 0.000 1.564 116 G CA -0.800 44.289 45.100 -0.019 0.000 0.828 116 G HN 0.183 nan 8.290 nan 0.000 0.571 117 S N -0.662 115.011 115.700 -0.045 0.000 2.503 117 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 117 S C 0.177 174.714 174.600 -0.105 0.000 1.087 117 S CA -0.666 57.487 58.200 -0.079 0.000 1.042 117 S CB 1.921 65.090 63.200 -0.052 0.000 1.043 117 S HN 0.804 nan 8.310 nan 0.000 0.489 118 V N 3.355 123.150 119.914 -0.198 0.000 2.479 118 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 118 V C 0.612 176.623 176.094 -0.139 0.000 1.031 118 V CA -0.021 62.127 62.300 -0.252 0.000 1.038 118 V CB -0.147 31.320 31.823 -0.594 0.000 0.981 118 V HN 0.706 nan 8.190 nan 0.000 0.478 119 R N 5.396 125.867 120.500 -0.050 0.000 2.891 119 R HA 0.338 4.678 4.340 -0.000 0.000 0.248 119 R C -0.085 176.253 176.300 0.064 0.000 1.439 119 R CA -0.119 55.992 56.100 0.019 0.000 1.288 119 R CB 0.067 30.401 30.300 0.057 0.000 1.212 119 R HN 0.664 nan 8.270 nan 0.000 0.605 120 L N 2.647 123.917 121.223 0.078 0.000 2.978 120 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 120 L C 0.138 177.105 176.870 0.162 0.000 1.293 120 L CA -0.262 54.693 54.840 0.191 0.000 1.085 120 L CB -0.583 41.643 42.059 0.278 0.000 1.432 120 L HN 0.549 nan 8.230 nan 0.000 0.512 121 D N -1.680 118.789 120.400 0.114 0.000 2.727 121 D HA 0.373 5.013 4.640 -0.000 0.000 0.264 121 D C 0.635 176.989 176.300 0.090 0.000 1.101 121 D CA -0.245 53.805 54.000 0.083 0.000 1.122 121 D CB 1.746 42.578 40.800 0.053 0.000 1.390 121 D HN -0.079 nan 8.370 nan 0.000 0.606 122 G N -1.356 107.479 108.800 0.059 0.000 2.692 122 G HA2 0.290 4.250 3.960 -0.000 0.000 0.201 122 G HA3 0.290 4.250 3.960 -0.000 0.000 0.201 122 G C 1.211 176.122 174.900 0.019 0.000 1.063 122 G CA 0.643 45.780 45.100 0.062 0.000 0.790 122 G HN 0.620 nan 8.290 nan 0.000 0.599 123 A N 1.833 124.622 122.820 -0.052 0.000 1.969 123 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 123 A C 2.675 180.360 177.584 0.168 0.000 1.169 123 A CA 2.429 54.403 52.037 -0.106 0.000 0.635 123 A CB -0.707 18.268 19.000 -0.042 0.000 0.810 123 A HN 0.814 nan 8.150 nan 0.000 0.445 124 S N 0.405 116.209 115.700 0.172 0.000 2.387 124 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 124 S C 1.724 176.477 174.600 0.256 0.000 1.035 124 S CA 1.648 59.983 58.200 0.225 0.000 1.014 124 S CB -0.835 62.444 63.200 0.133 0.000 0.836 124 S HN 0.460 nan 8.310 nan 0.000 0.466 125 L N 0.776 122.126 121.223 0.212 0.000 2.456 125 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 125 L C 2.280 179.235 176.870 0.141 0.000 1.148 125 L CA 0.967 55.910 54.840 0.171 0.000 0.825 125 L CB -0.675 41.481 42.059 0.163 0.000 0.937 125 L HN 0.513 nan 8.230 nan 0.000 0.450 126 H N -1.769 117.255 119.070 -0.077 0.000 2.547 126 H HA 0.019 4.575 4.556 -0.000 0.000 0.266 126 H C 1.193 176.114 175.328 -0.678 0.000 0.988 126 H CA 0.610 56.442 56.048 -0.360 0.000 1.147 126 H CB 0.446 29.942 29.762 -0.443 0.000 1.365 126 H HN 0.358 nan 8.280 nan 0.000 0.589 127 F N -0.501 119.465 119.950 0.027 0.000 2.699 127 F HA 0.431 4.958 4.527 -0.000 0.000 0.295 127 F C 0.779 176.491 175.800 -0.146 0.000 1.052 127 F CA -0.017 57.944 58.000 -0.065 0.000 1.239 127 F CB 1.049 39.998 39.000 -0.085 0.000 1.018 127 F HN -0.048 nan 8.300 nan 0.000 0.627 128 A N 0.521 123.358 122.820 0.027 0.000 2.589 128 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 128 A C -2.703 174.896 177.584 0.024 0.000 1.062 128 A CA -1.314 50.675 52.037 -0.081 0.000 0.686 128 A CB 0.595 19.367 19.000 -0.379 0.000 1.282 128 A HN -0.157 nan 8.150 nan 0.000 0.404 132 F N 4.854 124.822 119.950 0.030 0.000 2.484 132 F HA 0.344 4.871 4.527 -0.000 0.000 0.360 132 F C -2.008 173.807 175.800 0.025 0.000 1.101 132 F CA -2.022 55.996 58.000 0.029 0.000 1.251 132 F CB 0.689 39.713 39.000 0.039 0.000 1.132 132 F HN -0.201 nan 8.300 nan 0.000 0.570 133 P HA 0.204 nan 4.420 nan 0.000 0.280 133 P C -1.464 175.857 177.300 0.034 0.000 1.244 133 P CA -0.478 62.541 63.100 -0.134 0.000 0.784 133 P CB 1.296 32.855 31.700 -0.234 0.000 0.913 134 A N 3.871 126.738 122.820 0.077 0.000 2.807 134 A HA 0.470 4.789 4.320 -0.000 0.000 0.307 134 A C 0.402 178.012 177.584 0.042 0.000 1.532 134 A CA -0.396 51.698 52.037 0.095 0.000 1.215 134 A CB -0.882 18.155 19.000 0.062 0.000 1.127 134 A HN 0.451 nan 8.150 nan 0.000 0.543 135 V N 0.104 120.050 119.914 0.053 0.000 2.769 135 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 135 V C -2.749 173.379 176.094 0.056 0.000 1.061 135 V CA -2.476 59.845 62.300 0.035 0.000 0.931 135 V CB 1.896 33.725 31.823 0.010 0.000 1.010 135 V HN 0.533 nan 8.190 nan 0.000 0.433 136 P HA 0.243 nan 4.420 nan 0.000 0.276 136 P C -0.749 176.598 177.300 0.079 0.000 1.244 136 P CA -0.042 63.089 63.100 0.051 0.000 0.801 136 P CB 0.753 32.468 31.700 0.024 0.000 1.006 137 D N 0.226 120.672 120.400 0.077 0.000 2.458 137 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 137 D C 0.891 177.255 176.300 0.107 0.000 1.146 137 D CA -0.072 53.988 54.000 0.100 0.000 0.877 137 D CB -0.003 40.846 40.800 0.081 0.000 1.176 137 D HN 0.191 nan 8.370 nan 0.000 0.461 138 F N 3.103 123.061 119.950 0.014 0.000 2.126 138 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 138 F C 1.740 177.544 175.800 0.008 0.000 1.096 138 F CA 1.569 59.573 58.000 0.008 0.000 1.255 138 F CB 0.001 39.004 39.000 0.004 0.000 0.997 138 F HN 0.485 nan 8.300 nan 0.000 0.479 139 D N -0.265 120.173 120.400 0.063 0.000 2.144 139 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 139 D C 2.529 178.780 176.300 -0.082 0.000 0.984 139 D CA 1.529 55.518 54.000 -0.018 0.000 0.834 139 D CB -0.603 40.220 40.800 0.039 0.000 0.955 139 D HN 0.235 nan 8.370 nan 0.000 0.465 140 V N 1.490 121.372 119.914 -0.053 0.000 2.307 140 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 140 V C 2.585 178.621 176.094 -0.096 0.000 1.045 140 V CA 1.705 63.974 62.300 -0.050 0.000 1.024 140 V CB -0.792 31.026 31.823 -0.009 0.000 0.651 140 V HN 0.173 nan 8.190 nan 0.000 0.449 141 A N -0.114 122.619 122.820 -0.146 0.000 1.902 141 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 141 A C 2.401 179.845 177.584 -0.233 0.000 1.181 141 A CA 2.553 54.482 52.037 -0.179 0.000 0.623 141 A CB -1.007 17.867 19.000 -0.209 0.000 0.818 141 A HN 0.507 nan 8.150 nan 0.000 0.443 142 T N 0.654 114.997 114.554 -0.352 0.000 2.674 142 T HA 0.135 4.485 4.350 -0.000 0.000 0.265 142 T C 1.429 176.037 174.700 -0.153 0.000 1.039 142 T CA 0.982 62.904 62.100 -0.298 0.000 1.150 142 T CB -0.693 67.969 68.868 -0.344 0.000 0.864 142 T HN 0.708 nan 8.240 nan 0.000 0.427 146 A N 1.605 124.391 122.820 -0.057 0.000 1.902 146 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 146 A C 2.214 179.776 177.584 -0.037 0.000 1.181 146 A CA 2.211 54.222 52.037 -0.044 0.000 0.623 146 A CB -0.688 18.287 19.000 -0.041 0.000 0.818 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 A N -0.217 122.580 122.820 -0.037 0.000 1.898 147 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 147 A C 2.492 180.057 177.584 -0.030 0.000 1.181 147 A CA 1.974 53.993 52.037 -0.031 0.000 0.620 147 A CB -0.948 18.035 19.000 -0.029 0.000 0.819 147 A HN 1.017 nan 8.150 nan 0.000 0.442 148 A N -0.690 122.110 122.820 -0.035 0.000 1.898 148 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 148 A C 2.141 179.702 177.584 -0.038 0.000 1.181 148 A CA 1.618 53.634 52.037 -0.035 0.000 0.620 148 A CB -0.544 18.433 19.000 -0.039 0.000 0.819 148 A HN 0.646 nan 8.150 nan 0.000 0.442 149 Q N -0.554 119.222 119.800 -0.041 0.000 2.046 149 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 149 Q C 1.873 177.854 176.000 -0.031 0.000 0.975 149 Q CA 1.577 57.356 55.803 -0.040 0.000 0.836 149 Q CB -0.218 28.497 28.738 -0.039 0.000 0.896 149 Q HN 0.759 nan 8.270 nan 0.000 0.428 150 E N 0.494 120.677 120.200 -0.027 0.000 2.333 150 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 150 E C 1.881 178.469 176.600 -0.020 0.000 1.007 150 E CA 1.141 57.528 56.400 -0.022 0.000 0.845 150 E CB -0.008 29.680 29.700 -0.020 0.000 0.766 150 E HN 0.260 nan 8.360 nan 0.000 0.507 151 S N -0.975 114.711 115.700 -0.022 0.000 2.562 151 S HA 0.110 4.580 4.470 -0.000 0.000 0.221 151 S C 1.636 176.224 174.600 -0.019 0.000 0.975 151 S CA 0.488 58.676 58.200 -0.020 0.000 0.918 151 S CB 0.362 63.550 63.200 -0.021 0.000 0.772 151 S HN 0.364 nan 8.310 nan 0.000 0.531 152 G N 0.491 109.277 108.800 -0.022 0.000 2.176 152 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.253 152 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.253 152 G C 0.312 175.197 174.900 -0.024 0.000 0.979 152 G CA 0.030 45.117 45.100 -0.021 0.000 0.641 152 G HN 1.287 nan 8.290 nan 0.000 0.530 153 A N 0.026 122.829 122.820 -0.029 0.000 2.332 153 A HA 0.697 5.017 4.320 -0.000 0.000 0.258 153 A C 0.768 178.320 177.584 -0.054 0.000 1.087 153 A CA 0.982 52.999 52.037 -0.032 0.000 0.802 153 A CB 0.349 19.332 19.000 -0.029 0.000 1.042 153 A HN 0.754 nan 8.150 nan 0.000 0.489 154 T N 1.189 115.706 114.554 -0.061 0.000 2.851 154 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 154 T C -0.191 174.379 174.700 -0.217 0.000 0.977 154 T CA -0.016 62.008 62.100 -0.126 0.000 1.126 154 T CB 0.371 69.187 68.868 -0.085 0.000 0.916 154 T HN 0.449 nan 8.240 nan 0.000 0.529 155 V N 5.052 124.778 119.914 -0.313 0.000 2.604 155 V HA 0.477 4.596 4.120 -0.000 0.000 0.305 155 V C -0.227 175.611 176.094 -0.427 0.000 1.043 155 V CA -0.985 61.152 62.300 -0.272 0.000 0.888 155 V CB 1.638 33.383 31.823 -0.131 0.000 0.995 155 V HN 0.869 nan 8.190 nan 0.000 0.429 159 V N 0.743 120.637 119.914 -0.032 0.000 2.546 159 V HA 0.572 4.692 4.120 -0.000 0.000 0.284 159 V C 0.285 176.310 176.094 -0.116 0.000 1.050 159 V CA -0.050 62.209 62.300 -0.069 0.000 0.981 159 V CB 1.270 33.050 31.823 -0.072 0.000 0.990 159 V HN 0.734 nan 8.190 nan 0.000 0.474 160 T N 4.024 118.497 114.554 -0.135 0.000 2.797 160 T HA 0.626 4.976 4.350 -0.000 0.000 0.279 160 T C 0.045 174.595 174.700 -0.251 0.000 0.991 160 T CA -0.272 61.725 62.100 -0.172 0.000 0.979 160 T CB 1.558 70.366 68.868 -0.099 0.000 0.943 160 T HN 0.905 nan 8.240 nan 0.000 0.444 161 A N 2.528 125.118 122.820 -0.382 0.000 2.309 161 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 161 A C 0.433 177.956 177.584 -0.103 0.000 1.206 161 A CA -0.436 51.339 52.037 -0.436 0.000 0.850 161 A CB 0.323 18.809 19.000 -0.857 0.000 1.118 161 A HN 0.640 nan 8.150 nan 0.000 0.523 162 S N 2.067 117.729 115.700 -0.063 0.000 2.498 162 S HA 0.523 4.993 4.470 -0.000 0.000 0.324 162 S C -0.145 174.483 174.600 0.046 0.000 1.071 162 S CA -0.340 57.869 58.200 0.015 0.000 1.113 162 S CB 0.418 63.611 63.200 -0.012 0.000 0.976 162 S HN 0.933 nan 8.310 nan 0.000 0.462 163 S N 3.187 118.919 115.700 0.053 0.000 2.501 163 S HA 0.362 4.832 4.470 -0.000 0.000 0.301 163 S C 0.361 174.942 174.600 -0.031 0.000 1.096 163 S CA -0.619 57.577 58.200 -0.007 0.000 1.063 163 S CB 1.202 64.324 63.200 -0.130 0.000 1.042 163 S HN 0.715 nan 8.310 nan 0.000 0.494 164 D N 2.007 122.392 120.400 -0.026 0.000 2.363 164 D HA 0.113 4.753 4.640 -0.000 0.000 0.226 164 D C 0.626 176.905 176.300 -0.036 0.000 1.020 164 D CA 0.766 54.758 54.000 -0.013 0.000 0.892 164 D CB 0.201 41.012 40.800 0.018 0.000 0.900 164 D HN 0.705 nan 8.370 nan 0.000 0.531 165 T N -4.167 110.327 114.554 -0.101 0.000 2.906 165 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 165 T C 0.474 175.093 174.700 -0.136 0.000 1.061 165 T CA -0.876 61.175 62.100 -0.082 0.000 1.000 165 T CB 1.153 69.960 68.868 -0.101 0.000 1.103 165 T HN -0.121 nan 8.240 nan 0.000 0.486 166 F N 0.079 119.879 119.950 -0.251 0.000 2.335 166 F HA 0.184 4.711 4.527 -0.000 0.000 0.296 166 F C 1.118 176.562 175.800 -0.592 0.000 1.091 166 F CA 0.770 58.500 58.000 -0.450 0.000 1.399 166 F CB -0.021 38.645 39.000 -0.557 0.000 1.067 166 F HN 0.695 nan 8.300 nan 0.000 0.520 167 Y N 0.645 120.885 120.300 -0.100 0.000 2.304 167 Y HA 0.110 4.659 4.550 -0.000 0.000 0.265 167 Y C -0.466 175.243 175.900 -0.319 0.000 1.074 167 Y CA 0.489 58.486 58.100 -0.172 0.000 1.102 167 Y CB -1.910 36.543 38.460 -0.011 0.000 1.037 167 Y HN -0.197 nan 8.280 nan 0.000 0.484 168 P HA -0.076 nan 4.420 nan 0.000 0.217 168 P C 1.484 178.498 177.300 -0.477 0.000 1.151 168 P CA 2.109 65.061 63.100 -0.246 0.000 0.828 168 P CB -0.232 31.392 31.700 -0.127 0.000 0.788 169 G N 0.058 108.456 108.800 -0.670 0.000 2.509 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 169 G C 1.286 175.705 174.900 -0.803 0.000 1.124 169 G CA 0.285 44.717 45.100 -1.112 0.000 0.776 169 G HN 0.386 nan 8.290 nan 0.000 0.547 170 Q N -0.518 118.775 119.800 -0.846 0.000 2.189 170 Q HA 0.221 4.561 4.340 -0.000 0.000 0.221 170 Q C 0.052 175.668 176.000 -0.640 0.000 0.848 170 Q CA -0.251 54.766 55.803 -1.309 0.000 1.007 170 Q CB 0.440 28.243 28.738 -1.559 0.000 1.116 170 Q HN 0.604 nan 8.270 nan 0.000 0.481 171 E N 1.747 121.705 120.200 -0.404 0.000 2.269 171 E HA -0.238 4.112 4.350 -0.000 0.000 0.223 171 E C -0.948 175.440 176.600 -0.354 0.000 1.244 171 E CA 0.104 56.328 56.400 -0.295 0.000 0.713 171 E CB -0.321 29.359 29.700 -0.034 0.000 1.178 171 E HN 0.353 nan 8.360 nan 0.000 0.370 172 R N 0.214 120.494 120.500 -0.366 0.000 2.265 172 R HA 0.172 4.512 4.340 -0.000 0.000 0.314 172 R C 0.288 176.420 176.300 -0.280 0.000 1.053 172 R CA -0.113 55.863 56.100 -0.208 0.000 0.931 172 R CB 0.447 30.702 30.300 -0.074 0.000 1.024 172 R HN 0.238 nan 8.270 nan 0.000 0.457 173 Y N 0.215 120.539 120.300 0.041 0.000 2.458 173 Y HA -0.020 4.530 4.550 -0.000 0.000 0.254 173 Y C 0.815 176.736 175.900 0.035 0.000 1.120 173 Y CA -0.212 57.907 58.100 0.032 0.000 1.282 173 Y CB 0.485 38.955 38.460 0.018 0.000 1.109 173 Y HN 0.551 nan 8.280 nan 0.000 0.526 174 D N 1.255 121.758 120.400 0.171 0.000 2.767 174 D HA 0.029 4.669 4.640 -0.000 0.000 0.231 174 D C 0.243 176.595 176.300 0.087 0.000 1.105 174 D CA 0.259 54.337 54.000 0.130 0.000 1.024 174 D CB -0.506 40.376 40.800 0.136 0.000 1.123 174 D HN 0.241 nan 8.370 nan 0.000 0.470 175 T N -4.083 110.497 114.554 0.043 0.000 2.742 175 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 175 T C 0.765 175.474 174.700 0.015 0.000 1.025 175 T CA -1.027 61.051 62.100 -0.035 0.000 1.020 175 T CB 0.745 69.568 68.868 -0.076 0.000 1.317 175 T HN 0.012 nan 8.240 nan 0.000 0.538 176 F N 1.468 121.346 119.950 -0.121 0.000 2.095 176 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 176 F C 2.479 178.258 175.800 -0.036 0.000 1.104 176 F CA 2.399 60.354 58.000 -0.075 0.000 1.232 176 F CB -0.329 38.619 39.000 -0.087 0.000 0.987 176 F HN 0.799 nan 8.300 nan 0.000 0.475 177 T N -3.106 111.281 114.554 -0.279 0.000 3.051 177 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 177 T C 1.746 176.351 174.700 -0.159 0.000 1.085 177 T CA 0.591 62.480 62.100 -0.353 0.000 1.109 177 T CB -0.241 68.532 68.868 -0.158 0.000 0.921 177 T HN 0.697 nan 8.240 nan 0.000 0.488 178 G N 1.879 110.648 108.800 -0.052 0.000 2.168 178 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 178 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 178 G C 0.081 175.070 174.900 0.148 0.000 0.997 178 G CA 0.250 45.385 45.100 0.059 0.000 0.708 178 G HN 0.720 nan 8.290 nan 0.000 0.520 179 R N -1.136 119.412 120.500 0.080 0.000 2.778 179 R HA 0.689 5.029 4.340 -0.000 0.000 0.277 179 R C -0.714 175.618 176.300 0.054 0.000 0.977 179 R CA -0.858 55.313 56.100 0.120 0.000 0.950 179 R CB 2.482 32.820 30.300 0.064 0.000 1.165 179 R HN 0.076 nan 8.270 nan 0.000 0.474 180 V N 2.390 122.357 119.914 0.089 0.000 2.487 180 V HA 0.183 4.303 4.120 -0.000 0.000 0.298 180 V C 0.109 176.268 176.094 0.107 0.000 1.028 180 V CA -0.865 61.441 62.300 0.010 0.000 0.860 180 V CB 1.974 33.703 31.823 -0.156 0.000 0.991 180 V HN 0.532 nan 8.190 nan 0.000 0.427 181 V N 5.866 125.858 119.914 0.130 0.000 2.901 181 V HA 0.049 4.169 4.120 -0.000 0.000 0.307 181 V C 1.839 178.009 176.094 0.126 0.000 1.084 181 V CA 0.709 63.091 62.300 0.137 0.000 1.184 181 V CB 0.897 32.822 31.823 0.169 0.000 0.941 181 V HN 0.972 nan 8.190 nan 0.000 0.493 182 R N 3.645 124.186 120.500 0.069 0.000 2.119 182 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 182 R C 2.305 178.589 176.300 -0.027 0.000 1.146 182 R CA 2.522 58.639 56.100 0.029 0.000 0.962 182 R CB -0.361 29.944 30.300 0.010 0.000 0.863 182 R HN 0.841 nan 8.270 nan 0.000 0.442 183 R N -0.633 119.809 120.500 -0.097 0.000 2.139 183 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 183 R C 1.040 177.066 176.300 -0.456 0.000 1.145 183 R CA 1.919 57.829 56.100 -0.318 0.000 0.976 183 R CB -0.161 29.851 30.300 -0.479 0.000 0.866 183 R HN 0.320 nan 8.270 nan 0.000 0.449 184 F N 0.409 120.380 119.950 0.035 0.000 2.678 184 F HA 0.251 4.778 4.527 -0.000 0.000 0.305 184 F C 0.276 176.080 175.800 0.008 0.000 1.090 184 F CA -0.556 57.463 58.000 0.031 0.000 1.272 184 F CB 0.456 39.477 39.000 0.035 0.000 1.060 184 F HN -0.103 nan 8.300 nan 0.000 0.576 185 Q N 0.605 120.486 119.800 0.135 0.000 2.289 185 Q HA 0.315 4.655 4.340 -0.000 0.000 0.273 185 Q C 1.275 177.309 176.000 0.057 0.000 1.029 185 Q CA 0.862 56.744 55.803 0.132 0.000 0.896 185 Q CB 0.613 29.418 28.738 0.111 0.000 1.182 185 Q HN 0.523 nan 8.270 nan 0.000 0.385 186 G N 1.831 110.675 108.800 0.074 0.000 2.179 186 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 186 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 186 G C 0.374 175.214 174.900 -0.101 0.000 0.977 186 G CA 0.318 45.415 45.100 -0.005 0.000 0.641 186 G HN 0.742 nan 8.290 nan 0.000 0.533 190 E N 0.281 120.345 120.200 -0.228 0.000 2.033 190 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 190 E C 1.242 177.742 176.600 -0.166 0.000 1.011 190 E CA 2.279 58.491 56.400 -0.313 0.000 0.815 190 E CB -0.279 29.051 29.700 -0.617 0.000 0.755 190 E HN 0.490 nan 8.360 nan 0.000 0.451 191 W N 0.722 122.024 121.300 0.004 0.000 2.363 191 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 191 W C 2.650 179.132 176.519 -0.061 0.000 1.212 191 W CA 0.441 57.756 57.345 -0.051 0.000 1.260 191 W CB -0.177 29.199 29.460 -0.139 0.000 1.131 191 W HN 0.233 nan 8.180 nan 0.000 0.530 192 Q N 0.422 120.305 119.800 0.137 0.000 2.050 192 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 192 Q C 0.736 176.772 176.000 0.060 0.000 0.980 192 Q CA 1.025 56.872 55.803 0.073 0.000 0.840 192 Q CB -0.381 28.385 28.738 0.047 0.000 0.898 192 Q HN 0.131 nan 8.270 nan 0.000 0.424 196 V N 2.483 122.412 119.914 0.025 0.000 2.599 196 V HA 0.113 4.233 4.120 -0.000 0.000 0.300 196 V C 1.790 177.829 176.094 -0.091 0.000 1.034 196 V CA 0.388 62.654 62.300 -0.056 0.000 1.115 196 V CB 1.231 32.995 31.823 -0.098 0.000 0.934 196 V HN 0.266 nan 8.190 nan 0.000 0.485 197 L N 3.644 124.794 121.223 -0.122 0.000 2.209 197 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 197 L C 0.855 177.616 176.870 -0.182 0.000 1.094 197 L CA 0.984 55.737 54.840 -0.145 0.000 0.790 197 L CB -0.185 41.800 42.059 -0.123 0.000 0.932 197 L HN 1.026 nan 8.230 nan 0.000 0.447 198 N N -2.716 115.851 118.700 -0.221 0.000 3.043 198 N HA 0.313 5.053 4.740 -0.000 0.000 0.243 198 N C -1.417 173.924 175.510 -0.281 0.000 1.347 198 N CA -0.756 52.177 53.050 -0.196 0.000 0.896 198 N CB 0.940 39.367 38.487 -0.100 0.000 1.501 198 N HN -0.281 nan 8.380 nan 0.000 0.504 199 F N 0.281 120.183 119.950 -0.079 0.000 2.443 199 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 199 F C 0.135 175.884 175.800 -0.085 0.000 1.104 199 F CA -0.013 57.926 58.000 -0.101 0.000 1.013 199 F CB 1.716 40.637 39.000 -0.132 0.000 1.136 199 F HN 0.795 nan 8.300 nan 0.000 0.470 203 S N 0.855 116.553 115.700 -0.004 0.000 2.382 203 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 203 S C 2.185 176.777 174.600 -0.014 0.000 1.027 203 S CA 1.142 59.335 58.200 -0.011 0.000 0.991 203 S CB -0.253 62.940 63.200 -0.012 0.000 0.823 203 S HN 0.292 nan 8.310 nan 0.000 0.469 204 A N 1.858 124.673 122.820 -0.008 0.000 1.883 204 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 204 A C 2.477 180.064 177.584 0.005 0.000 1.186 204 A CA 2.238 54.278 52.037 0.005 0.000 0.624 204 A CB -1.768 17.241 19.000 0.014 0.000 0.822 204 A HN 0.590 nan 8.150 nan 0.000 0.444 205 T N 0.075 114.626 114.554 -0.005 0.000 2.674 205 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 205 T C 1.874 176.500 174.700 -0.123 0.000 1.039 205 T CA 1.549 63.631 62.100 -0.031 0.000 1.150 205 T CB -0.465 68.391 68.868 -0.020 0.000 0.864 205 T HN 0.321 nan 8.240 nan 0.000 0.427 206 L N 1.099 122.256 121.223 -0.110 0.000 1.989 206 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 206 L C 2.222 179.010 176.870 -0.137 0.000 1.071 206 L CA 1.713 56.461 54.840 -0.154 0.000 0.749 206 L CB -0.747 41.256 42.059 -0.093 0.000 0.890 206 L HN 0.256 nan 8.230 nan 0.000 0.431 207 L N -1.130 120.056 121.223 -0.060 0.000 2.093 207 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 207 L C 1.301 178.175 176.870 0.006 0.000 1.085 207 L CA 0.755 55.587 54.840 -0.014 0.000 0.755 207 L CB -1.218 40.850 42.059 0.016 0.000 0.904 207 L HN 0.271 nan 8.230 nan 0.000 0.435 211 A N 1.325 124.166 122.820 0.035 0.000 2.019 211 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 211 A C 1.900 179.579 177.584 0.160 0.000 1.164 211 A CA 2.421 54.554 52.037 0.159 0.000 0.644 211 A CB -0.474 18.709 19.000 0.305 0.000 0.805 211 A HN 1.073 nan 8.150 nan 0.000 0.449 212 S N -2.282 113.402 115.700 -0.026 0.000 2.540 212 S HA 0.246 4.716 4.470 -0.000 0.000 0.218 212 S C 0.772 175.329 174.600 -0.072 0.000 0.977 212 S CA 0.546 58.644 58.200 -0.170 0.000 0.918 212 S CB 0.215 63.112 63.200 -0.505 0.000 0.806 212 S HN 0.240 nan 8.310 nan 0.000 0.496 213 S N 0.456 116.136 115.700 -0.034 0.000 2.819 213 S HA 0.537 5.007 4.470 -0.000 0.000 0.249 213 S C 0.990 175.601 174.600 0.019 0.000 1.030 213 S CA -0.105 58.088 58.200 -0.012 0.000 1.052 213 S CB 0.709 63.882 63.200 -0.045 0.000 1.017 213 S HN 1.015 nan 8.310 nan 0.000 0.576 214 G N 2.001 110.823 108.800 0.037 0.000 2.176 214 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 214 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 214 G C -0.216 174.724 174.900 0.067 0.000 1.024 214 G CA 0.178 45.310 45.100 0.053 0.000 0.755 214 G HN 0.467 nan 8.290 nan 0.000 0.507 215 L N -1.047 120.220 121.223 0.074 0.000 2.333 215 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 215 L C 0.358 177.307 176.870 0.130 0.000 1.010 215 L CA -1.149 53.769 54.840 0.130 0.000 0.818 215 L CB 1.842 43.998 42.059 0.161 0.000 1.306 215 L HN -0.017 nan 8.230 nan 0.000 0.430 216 K N 1.795 122.291 120.400 0.160 0.000 2.234 216 K HA 0.755 5.075 4.320 -0.000 0.000 0.277 216 K C -0.749 175.950 176.600 0.165 0.000 1.038 216 K CA -0.303 56.059 56.287 0.124 0.000 0.888 216 K CB 1.828 34.376 32.500 0.079 0.000 1.091 216 K HN 0.661 nan 8.250 nan 0.000 0.467 217 A N 1.916 124.809 122.820 0.120 0.000 2.515 217 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 217 A C -0.706 176.917 177.584 0.065 0.000 1.094 217 A CA -0.664 51.444 52.037 0.118 0.000 0.718 217 A CB 2.067 21.118 19.000 0.085 0.000 1.307 217 A HN 0.736 nan 8.150 nan 0.000 0.408 218 G N -1.581 107.252 108.800 0.055 0.000 2.660 218 G HA2 0.581 4.541 3.960 -0.000 0.000 0.290 218 G HA3 0.581 4.541 3.960 -0.000 0.000 0.290 218 G C -1.544 173.368 174.900 0.021 0.000 1.432 218 G CA 0.158 45.272 45.100 0.023 0.000 0.807 218 G HN 1.867 nan 8.290 nan 0.000 0.485 219 C N 0.396 119.700 119.300 0.006 0.000 2.608 219 C HA 0.815 5.275 4.460 -0.000 0.000 0.325 219 C C -0.939 174.051 174.990 -0.001 0.000 1.147 219 C CA -0.430 58.592 59.018 0.006 0.000 1.359 219 C CB 0.515 28.258 27.740 0.004 0.000 1.912 219 C HN 1.085 nan 8.230 nan 0.000 0.466 220 V N 5.801 125.716 119.914 0.001 0.000 2.709 220 V HA 0.968 5.088 4.120 -0.000 0.000 0.308 220 V C -0.208 175.887 176.094 0.003 0.000 1.062 220 V CA 0.481 62.780 62.300 -0.002 0.000 0.901 220 V CB 1.823 33.641 31.823 -0.008 0.000 1.003 220 V HN 1.567 nan 8.190 nan 0.000 0.425 221 A N 4.063 126.886 122.820 0.005 0.000 2.515 221 A HA 0.905 5.225 4.320 -0.000 0.000 0.298 221 A C -0.169 177.421 177.584 0.010 0.000 1.059 221 A CA -0.161 51.881 52.037 0.008 0.000 0.698 221 A CB 1.843 20.849 19.000 0.010 0.000 1.289 221 A HN 1.564 nan 8.150 nan 0.000 0.404 222 G N 0.137 108.942 108.800 0.008 0.000 2.356 222 G HA2 0.516 4.476 3.960 -0.000 0.000 0.298 222 G HA3 0.516 4.476 3.960 -0.000 0.000 0.298 222 G C -0.455 174.452 174.900 0.012 0.000 1.145 222 G CA -0.331 44.775 45.100 0.009 0.000 0.850 222 G HN 0.877 nan 8.290 nan 0.000 0.487 223 V N 3.615 123.538 119.914 0.015 0.000 2.439 223 V HA 0.098 4.218 4.120 -0.000 0.000 0.271 223 V C 1.331 177.431 176.094 0.010 0.000 1.040 223 V CA 0.090 62.396 62.300 0.010 0.000 1.002 223 V CB 0.710 32.536 31.823 0.004 0.000 1.000 223 V HN 0.762 nan 8.190 nan 0.000 0.477 224 I N 3.067 123.647 120.570 0.016 0.000 4.057 224 I HA 0.496 4.666 4.170 -0.000 0.000 0.334 224 I C 0.420 176.552 176.117 0.024 0.000 1.308 224 I CA 0.592 61.902 61.300 0.017 0.000 1.125 224 I CB 0.739 38.751 38.000 0.020 0.000 1.034 224 I HN 0.451 nan 8.210 nan 0.000 0.401 225 I N 1.642 122.228 120.570 0.025 0.000 2.841 225 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 225 I C -2.171 173.954 176.117 0.014 0.000 1.304 225 I CA -0.417 60.900 61.300 0.027 0.000 1.019 225 I CB 2.494 40.520 38.000 0.043 0.000 1.282 225 I HN 0.070 nan 8.210 nan 0.000 0.432 226 N N 6.371 125.078 118.700 0.011 0.000 2.442 226 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 226 N C 0.290 175.809 175.510 0.015 0.000 1.002 226 N CA -0.432 52.618 53.050 0.000 0.000 0.910 226 N CB 1.839 40.317 38.487 -0.015 0.000 1.244 226 N HN 0.557 nan 8.380 nan 0.000 0.492 227 R N 1.006 121.521 120.500 0.025 0.000 2.280 227 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 227 R C 1.232 177.557 176.300 0.041 0.000 1.043 227 R CA 0.929 57.054 56.100 0.042 0.000 1.006 227 R CB -0.485 29.860 30.300 0.075 0.000 0.885 227 R HN 0.697 nan 8.270 nan 0.000 0.467 228 T N -3.019 111.551 114.554 0.027 0.000 3.086 228 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 228 T C 0.649 175.363 174.700 0.023 0.000 1.074 228 T CA -0.076 62.040 62.100 0.027 0.000 0.988 228 T CB 0.380 69.259 68.868 0.019 0.000 0.988 228 T HN 0.071 nan 8.240 nan 0.000 0.530 229 Q N 0.548 120.361 119.800 0.021 0.000 2.312 229 Q HA 0.433 4.773 4.340 -0.000 0.000 0.263 229 Q C 0.296 176.311 176.000 0.025 0.000 0.995 229 Q CA -1.099 54.716 55.803 0.021 0.000 0.853 229 Q CB 1.992 30.740 28.738 0.016 0.000 1.300 229 Q HN -0.044 nan 8.270 nan 0.000 0.448 230 K N 0.968 121.383 120.400 0.025 0.000 2.228 230 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 230 K C 0.310 176.927 176.600 0.028 0.000 1.051 230 K CA 0.563 56.867 56.287 0.027 0.000 0.960 230 K CB 0.147 32.662 32.500 0.024 0.000 0.743 230 K HN 0.633 nan 8.250 nan 0.000 0.458 231 E N 1.082 121.297 120.200 0.025 0.000 2.376 231 E HA 0.035 4.385 4.350 -0.000 0.000 0.266 231 E C -0.779 175.838 176.600 0.027 0.000 1.009 231 E CA -0.198 56.216 56.400 0.025 0.000 0.902 231 E CB 0.417 30.130 29.700 0.022 0.000 0.972 231 E HN -0.087 nan 8.360 nan 0.000 0.439 232 I N 6.844 127.432 120.570 0.030 0.000 2.385 232 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 232 I C -1.856 174.280 176.117 0.031 0.000 0.988 232 I CA -2.055 59.265 61.300 0.033 0.000 1.265 232 I CB 1.269 39.292 38.000 0.038 0.000 1.388 232 I HN 0.510 nan 8.210 nan 0.000 0.480 233 P HA 0.225 nan 4.420 nan 0.000 0.275 233 P C -1.367 175.953 177.300 0.033 0.000 1.228 233 P CA -0.474 62.641 63.100 0.025 0.000 0.786 233 P CB 0.546 32.256 31.700 0.017 0.000 0.927 234 D N -0.809 119.613 120.400 0.035 0.000 2.383 234 D HA -0.025 4.615 4.640 -0.000 0.000 0.248 234 D C 1.374 177.715 176.300 0.069 0.000 1.170 234 D CA -0.333 53.702 54.000 0.058 0.000 0.977 234 D CB 0.084 40.918 40.800 0.056 0.000 1.120 234 D HN 0.451 nan 8.370 nan 0.000 0.481 235 H N 0.392 119.466 119.070 0.007 0.000 2.390 235 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 235 H C 1.706 177.036 175.328 0.003 0.000 1.106 235 H CA 1.942 57.992 56.048 0.004 0.000 1.297 235 H CB -0.041 29.723 29.762 0.003 0.000 1.375 235 H HN 0.553 nan 8.280 nan 0.000 0.509 236 A N 0.071 122.928 122.820 0.062 0.000 1.877 236 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 236 A C 2.677 180.232 177.584 -0.048 0.000 1.186 236 A CA 2.033 54.075 52.037 0.008 0.000 0.620 236 A CB -1.043 17.985 19.000 0.046 0.000 0.822 236 A HN 0.515 nan 8.150 nan 0.000 0.443 237 T N 0.772 115.311 114.554 -0.025 0.000 2.720 237 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 237 T C 1.806 176.475 174.700 -0.052 0.000 1.037 237 T CA 1.571 63.656 62.100 -0.026 0.000 1.144 237 T CB -0.442 68.423 68.868 -0.006 0.000 0.864 237 T HN 0.368 nan 8.240 nan 0.000 0.444 238 L N 0.344 121.518 121.223 -0.081 0.000 2.046 238 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 238 L C 2.767 179.559 176.870 -0.130 0.000 1.077 238 L CA 1.030 55.811 54.840 -0.097 0.000 0.747 238 L CB -0.500 41.494 42.059 -0.108 0.000 0.896 238 L HN 0.104 nan 8.230 nan 0.000 0.432 239 K N 0.307 120.586 120.400 -0.202 0.000 2.057 239 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 239 K C 1.912 178.457 176.600 -0.092 0.000 1.049 239 K CA 1.390 57.572 56.287 -0.174 0.000 0.931 239 K CB -0.274 32.100 32.500 -0.211 0.000 0.714 239 K HN 0.399 nan 8.250 nan 0.000 0.440 240 E N 0.353 120.509 120.200 -0.073 0.000 2.106 240 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 240 E C 1.403 177.981 176.600 -0.036 0.000 0.984 240 E CA 1.326 57.701 56.400 -0.043 0.000 0.806 240 E CB 0.154 29.836 29.700 -0.030 0.000 0.750 240 E HN 0.162 nan 8.360 nan 0.000 0.458 241 T N 0.382 114.912 114.554 -0.039 0.000 2.777 241 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 241 T C 1.622 176.305 174.700 -0.029 0.000 1.040 241 T CA 1.385 63.469 62.100 -0.027 0.000 1.141 241 T CB -0.187 68.667 68.868 -0.023 0.000 0.868 241 T HN 0.166 nan 8.240 nan 0.000 0.444 242 E N 1.095 121.270 120.200 -0.040 0.000 2.077 242 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 242 E C 2.265 178.845 176.600 -0.034 0.000 0.989 242 E CA 1.127 57.505 56.400 -0.038 0.000 0.800 242 E CB -0.370 29.301 29.700 -0.049 0.000 0.746 242 E HN 0.451 nan 8.360 nan 0.000 0.452 243 A N 0.479 123.277 122.820 -0.036 0.000 1.898 243 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 243 A C 2.170 179.739 177.584 -0.024 0.000 1.181 243 A CA 1.639 53.657 52.037 -0.030 0.000 0.620 243 A CB -0.470 18.513 19.000 -0.029 0.000 0.819 243 A HN 0.158 nan 8.150 nan 0.000 0.442 244 R N -0.249 120.238 120.500 -0.023 0.000 2.081 244 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 244 R C 2.357 178.646 176.300 -0.018 0.000 1.131 244 R CA 1.667 57.756 56.100 -0.019 0.000 0.960 244 R CB -0.297 29.993 30.300 -0.017 0.000 0.856 244 R HN 0.485 nan 8.270 nan 0.000 0.436 245 S N 1.205 116.895 115.700 -0.017 0.000 2.359 245 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 245 S C 1.915 176.506 174.600 -0.015 0.000 1.035 245 S CA 1.730 59.921 58.200 -0.014 0.000 1.018 245 S CB -0.362 62.831 63.200 -0.012 0.000 0.876 245 S HN 0.566 nan 8.310 nan 0.000 0.448 246 I N 0.036 120.594 120.570 -0.019 0.000 2.439 246 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 246 I C 2.195 178.300 176.117 -0.019 0.000 1.139 246 I CA 1.497 62.786 61.300 -0.020 0.000 1.438 246 I CB -0.311 37.674 38.000 -0.025 0.000 1.085 246 I HN 0.111 nan 8.210 nan 0.000 0.427 247 K N 1.523 121.912 120.400 -0.019 0.000 2.057 247 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 247 K C 2.052 178.641 176.600 -0.017 0.000 1.049 247 K CA 1.718 57.994 56.287 -0.018 0.000 0.931 247 K CB -0.032 32.458 32.500 -0.017 0.000 0.714 247 K HN 0.282 nan 8.250 nan 0.000 0.440 248 V N 0.557 120.461 119.914 -0.017 0.000 2.343 248 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 248 V C 2.172 178.256 176.094 -0.018 0.000 1.051 248 V CA 1.721 64.010 62.300 -0.018 0.000 1.036 248 V CB -0.137 31.675 31.823 -0.018 0.000 0.654 248 V HN 0.287 nan 8.190 nan 0.000 0.451 249 V N -0.614 119.291 119.914 -0.015 0.000 2.667 249 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 249 V C 2.250 178.335 176.094 -0.014 0.000 1.065 249 V CA 1.724 64.016 62.300 -0.013 0.000 1.083 249 V CB 0.434 32.253 31.823 -0.007 0.000 0.692 249 V HN 0.391 nan 8.190 nan 0.000 0.468 250 V N -0.148 119.757 119.914 -0.015 0.000 2.379 250 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 250 V C 2.598 178.682 176.094 -0.016 0.000 1.044 250 V CA 1.874 64.164 62.300 -0.015 0.000 1.036 250 V CB -0.575 31.239 31.823 -0.015 0.000 0.664 250 V HN 0.538 nan 8.190 nan 0.000 0.453 251 E N 0.485 120.674 120.200 -0.017 0.000 2.106 251 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 251 E C 2.353 178.941 176.600 -0.021 0.000 0.984 251 E CA 1.401 57.790 56.400 -0.018 0.000 0.806 251 E CB -0.406 29.284 29.700 -0.018 0.000 0.750 251 E HN 0.564 nan 8.360 nan 0.000 0.458 252 A N 1.624 124.431 122.820 -0.022 0.000 1.902 252 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 252 A C 2.452 180.021 177.584 -0.025 0.000 1.181 252 A CA 1.967 53.988 52.037 -0.026 0.000 0.623 252 A CB -0.569 18.416 19.000 -0.026 0.000 0.818 252 A HN 0.267 nan 8.150 nan 0.000 0.443 253 A N -0.016 122.791 122.820 -0.023 0.000 1.908 253 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 253 A C 2.227 179.797 177.584 -0.024 0.000 1.181 253 A CA 1.651 53.673 52.037 -0.025 0.000 0.627 253 A CB -0.513 18.472 19.000 -0.025 0.000 0.818 253 A HN 0.571 nan 8.150 nan 0.000 0.445 254 R N 0.080 120.568 120.500 -0.020 0.000 2.105 254 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 254 R C 0.718 177.008 176.300 -0.017 0.000 1.135 254 R CA 1.197 57.287 56.100 -0.017 0.000 0.967 254 R CB -0.308 29.983 30.300 -0.015 0.000 0.861 254 R HN 0.492 nan 8.270 nan 0.000 0.442 257 L N 0.000 121.211 121.223 -0.020 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502