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 3feh_1_A DATA FIRST_RESID -3 DATA SEQUENCE NLYFQGKERR RAVLELLQRP GNARCADCGA PDPDWASYTL GVFICLSCSG DATA SEQUENCE IHRNIPQVSK VKSVRLDAWE EAQVEFMASH GNDAARARFE SKVPSFYYRP DATA SEQUENCE TPSDCQLLRE QWIRAKYERQ EFIYPEKQEP YSAGYREGFL WKRGRDNGQF DATA SEQUENCE LSRKFVLTER EGALKYFNRN DAKEPKAVMK IEHLNATFQP AKIGHPHGLQ DATA SEQUENCE VTYLKDNSTR NIFIYHEDGK EIVDWFNALR AARFHYLQVA FPGASDADLV DATA SEQUENCE PKLSRNYLKE GYMEKTXXXX XXGFRKRWFT MDDRRLMYFK DPLDAFARGE DATA SEQUENCE VFIGSKESGY TVLHGFPPST QGHHWPHGIT IVTPDRKFLF ACETESDQRE DATA SEQUENCE WVAAFQKAVD RPM 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -3 N C 0.000 175.633 175.510 0.205 0.000 1.280 -3 N CA 0.000 53.134 53.050 0.141 0.000 0.885 -3 N CB 0.000 38.565 38.487 0.130 0.000 1.341 -2 L N 2.174 123.489 121.223 0.153 0.000 2.275 -2 L HA -0.060 4.266 4.340 -0.024 0.000 0.215 -2 L C 1.894 178.828 176.870 0.107 0.000 1.119 -2 L CA 0.919 55.827 54.840 0.113 0.000 0.790 -2 L CB -0.323 41.784 42.059 0.080 0.000 0.919 -2 L HN 0.574 nan 8.230 nan 0.000 0.443 -1 Y N 0.159 120.508 120.300 0.082 0.000 2.163 -1 Y HA -0.325 4.211 4.550 -0.024 0.000 0.288 -1 Y C 2.424 178.376 175.900 0.087 0.000 1.136 -1 Y CA 1.621 59.763 58.100 0.069 0.000 1.147 -1 Y CB -0.346 38.156 38.460 0.069 0.000 0.987 -1 Y HN 0.108 nan 8.280 nan 0.000 0.509 0 F N 1.228 121.239 119.950 0.102 0.000 2.134 0 F HA -0.228 4.284 4.527 -0.024 0.000 0.299 0 F C 2.583 178.338 175.800 -0.075 0.000 1.097 0 F CA 2.212 60.228 58.000 0.026 0.000 1.264 0 F CB -0.740 38.310 39.000 0.083 0.000 1.001 0 F HN 0.214 nan 8.300 nan 0.000 0.479 1 Q N 0.152 119.947 119.800 -0.008 0.000 2.061 1 Q HA -0.169 4.157 4.340 -0.024 0.000 0.204 1 Q C 2.390 178.256 176.000 -0.223 0.000 0.984 1 Q CA 1.921 57.658 55.803 -0.109 0.000 0.846 1 Q CB -0.819 27.925 28.738 0.009 0.000 0.902 1 Q HN 0.546 nan 8.270 nan 0.000 0.421 2 G N 1.070 109.732 108.800 -0.230 0.000 2.408 2 G HA2 -0.247 3.698 3.960 -0.024 0.000 0.217 2 G HA3 -0.247 3.698 3.960 -0.024 0.000 0.217 2 G C 1.433 176.138 174.900 -0.325 0.000 1.150 2 G CA 0.723 45.677 45.100 -0.244 0.000 0.776 2 G HN 0.281 nan 8.290 nan 0.000 0.542 3 K N 0.456 120.568 120.400 -0.480 0.000 2.057 3 K HA -0.095 4.211 4.320 -0.024 0.000 0.207 3 K C 2.247 178.624 176.600 -0.372 0.000 1.049 3 K CA 1.225 57.240 56.287 -0.453 0.000 0.931 3 K CB -0.138 32.059 32.500 -0.506 0.000 0.714 3 K HN 0.162 nan 8.250 nan 0.000 0.440 4 E N 0.568 120.475 120.200 -0.488 0.000 2.110 4 E HA -0.193 4.143 4.350 -0.024 0.000 0.193 4 E C 2.131 178.570 176.600 -0.269 0.000 0.988 4 E CA 0.870 57.007 56.400 -0.437 0.000 0.804 4 E CB -0.132 29.212 29.700 -0.594 0.000 0.745 4 E HN 0.338 nan 8.360 nan 0.000 0.458 5 R N 0.870 121.231 120.500 -0.231 0.000 2.075 5 R HA -0.045 4.281 4.340 -0.024 0.000 0.232 5 R C 2.361 178.558 176.300 -0.173 0.000 1.126 5 R CA 0.965 56.970 56.100 -0.158 0.000 0.963 5 R CB 0.078 30.317 30.300 -0.102 0.000 0.858 5 R HN 0.013 nan 8.270 nan 0.000 0.435 6 R N 0.165 120.557 120.500 -0.181 0.000 2.081 6 R HA -0.163 4.163 4.340 -0.024 0.000 0.235 6 R C 2.389 178.575 176.300 -0.191 0.000 1.131 6 R CA 2.011 58.005 56.100 -0.176 0.000 0.960 6 R CB -0.258 29.950 30.300 -0.153 0.000 0.856 6 R HN 0.302 nan 8.270 nan 0.000 0.436 7 R N 0.332 120.721 120.500 -0.184 0.000 2.236 7 R HA 0.124 4.450 4.340 -0.024 0.000 0.208 7 R C 1.958 178.162 176.300 -0.161 0.000 1.036 7 R CA 1.165 57.169 56.100 -0.161 0.000 1.001 7 R CB -0.240 29.976 30.300 -0.141 0.000 0.896 7 R HN 0.076 nan 8.270 nan 0.000 0.464 8 A N 1.043 123.761 122.820 -0.170 0.000 1.877 8 A HA -0.098 4.208 4.320 -0.024 0.000 0.216 8 A C 2.297 179.775 177.584 -0.177 0.000 1.186 8 A CA 1.615 53.562 52.037 -0.150 0.000 0.620 8 A CB -0.827 18.094 19.000 -0.131 0.000 0.822 8 A HN 0.212 nan 8.150 nan 0.000 0.443 9 V N -0.233 119.528 119.914 -0.255 0.000 2.548 9 V HA -0.105 4.000 4.120 -0.024 0.000 0.249 9 V C 2.896 178.807 176.094 -0.304 0.000 1.055 9 V CA 1.890 63.976 62.300 -0.355 0.000 1.065 9 V CB -0.102 31.283 31.823 -0.730 0.000 0.681 9 V HN 0.621 nan 8.190 nan 0.000 0.462 10 L N -0.856 120.209 121.223 -0.263 0.000 2.083 10 L HA -0.100 4.226 4.340 -0.024 0.000 0.209 10 L C 2.305 179.044 176.870 -0.217 0.000 1.083 10 L CA 2.739 57.444 54.840 -0.225 0.000 0.752 10 L CB -1.470 40.486 42.059 -0.173 0.000 0.899 10 L HN 0.511 nan 8.230 nan 0.000 0.433 11 E N -0.176 119.915 120.200 -0.183 0.000 2.268 11 E HA -0.127 4.209 4.350 -0.024 0.000 0.195 11 E C 2.234 178.730 176.600 -0.173 0.000 0.995 11 E CA 0.974 57.282 56.400 -0.152 0.000 0.836 11 E CB -0.145 29.487 29.700 -0.114 0.000 0.763 11 E HN 0.816 nan 8.360 nan 0.000 0.491 12 L N 0.421 121.519 121.223 -0.208 0.000 2.056 12 L HA -0.162 4.164 4.340 -0.024 0.000 0.207 12 L C 2.412 178.987 176.870 -0.490 0.000 1.078 12 L CA 0.746 55.445 54.840 -0.234 0.000 0.749 12 L CB -0.348 41.675 42.059 -0.060 0.000 0.901 12 L HN 0.177 nan 8.230 nan 0.000 0.433 13 L N -0.387 120.448 121.223 -0.647 0.000 2.187 13 L HA -0.236 4.089 4.340 -0.024 0.000 0.213 13 L C 2.039 178.710 176.870 -0.332 0.000 1.100 13 L CA 1.238 55.701 54.840 -0.627 0.000 0.765 13 L CB -0.297 41.489 42.059 -0.454 0.000 0.904 13 L HN 0.417 nan 8.230 nan 0.000 0.437 14 Q N -0.535 119.117 119.800 -0.247 0.000 2.280 14 Q HA 0.091 4.417 4.340 -0.024 0.000 0.202 14 Q C 0.036 175.963 176.000 -0.122 0.000 0.903 14 Q CA -0.101 55.610 55.803 -0.154 0.000 0.948 14 Q CB 0.372 29.035 28.738 -0.125 0.000 1.058 14 Q HN 0.393 nan 8.270 nan 0.000 0.493 15 R N 0.734 121.150 120.500 -0.140 0.000 2.410 15 R HA 0.116 4.442 4.340 -0.024 0.000 0.288 15 R C -1.740 174.520 176.300 -0.066 0.000 1.051 15 R CA -1.790 54.259 56.100 -0.086 0.000 1.021 15 R CB 0.490 30.751 30.300 -0.065 0.000 1.032 15 R HN -0.086 nan 8.270 nan 0.000 0.481 16 P HA -0.115 nan 4.420 nan 0.000 0.218 16 P C 1.109 178.404 177.300 -0.009 0.000 1.149 16 P CA 1.073 64.158 63.100 -0.025 0.000 0.817 16 P CB 0.184 31.874 31.700 -0.017 0.000 0.785 17 G N -0.504 108.298 108.800 0.003 0.000 2.509 17 G HA2 -0.182 3.763 3.960 -0.024 0.000 0.218 17 G HA3 -0.182 3.763 3.960 -0.024 0.000 0.218 17 G C 1.220 176.154 174.900 0.058 0.000 1.124 17 G CA 0.442 45.562 45.100 0.033 0.000 0.776 17 G HN 0.251 nan 8.290 nan 0.000 0.547 18 N N 0.208 118.921 118.700 0.023 0.000 2.238 18 N HA 0.238 4.964 4.740 -0.024 0.000 0.222 18 N C 1.679 177.172 175.510 -0.028 0.000 1.133 18 N CA 0.416 53.478 53.050 0.020 0.000 0.854 18 N CB 0.784 39.198 38.487 -0.122 0.000 1.041 18 N HN 0.238 nan 8.380 nan 0.000 0.510 19 A N 0.329 123.142 122.820 -0.012 0.000 2.167 19 A HA 0.112 4.418 4.320 -0.024 0.000 0.214 19 A C 0.897 178.490 177.584 0.015 0.000 1.151 19 A CA 0.683 52.709 52.037 -0.019 0.000 0.735 19 A CB 0.200 19.190 19.000 -0.017 0.000 0.802 19 A HN 0.087 nan 8.150 nan 0.000 0.467 20 R N -1.861 118.668 120.500 0.048 0.000 2.744 20 R HA 0.373 4.698 4.340 -0.024 0.000 0.279 20 R C -0.768 175.601 176.300 0.115 0.000 0.977 20 R CA -0.700 55.442 56.100 0.070 0.000 0.906 20 R CB 1.431 31.767 30.300 0.060 0.000 1.197 20 R HN 0.262 nan 8.270 nan 0.000 0.463 21 C N 2.003 121.378 119.300 0.125 0.000 2.563 21 C HA 0.042 4.488 4.460 -0.024 0.000 0.411 21 C C 1.988 177.087 174.990 0.181 0.000 1.386 21 C CA 0.461 59.577 59.018 0.162 0.000 1.703 21 C CB -0.495 27.335 27.740 0.150 0.000 2.596 21 C HN 0.960 nan 8.230 nan 0.000 0.605 22 A N 3.611 126.559 122.820 0.214 0.000 2.019 22 A HA -0.080 4.226 4.320 -0.024 0.000 0.219 22 A C 1.866 179.614 177.584 0.275 0.000 1.164 22 A CA 2.144 54.324 52.037 0.237 0.000 0.644 22 A CB -0.254 18.901 19.000 0.259 0.000 0.805 22 A HN 0.959 nan 8.150 nan 0.000 0.449 23 D N -1.571 119.005 120.400 0.294 0.000 2.490 23 D HA -0.001 4.625 4.640 -0.024 0.000 0.244 23 D C 1.889 178.428 176.300 0.397 0.000 0.979 23 D CA 1.440 55.681 54.000 0.401 0.000 0.924 23 D CB -0.257 40.779 40.800 0.393 0.000 1.075 23 D HN 0.619 nan 8.370 nan 0.000 0.488 24 C N -1.162 118.279 119.300 0.235 0.000 3.230 24 C HA 0.673 5.118 4.460 -0.024 0.000 0.300 24 C C 1.769 176.803 174.990 0.072 0.000 1.292 24 C CA 0.552 59.645 59.018 0.125 0.000 1.707 24 C CB 0.353 28.158 27.740 0.109 0.000 2.181 24 C HN 0.394 nan 8.230 nan 0.000 0.655 25 G N 1.146 110.005 108.800 0.098 0.000 2.176 25 G HA2 0.078 4.024 3.960 -0.024 0.000 0.253 25 G HA3 0.078 4.024 3.960 -0.024 0.000 0.253 25 G C 0.324 175.258 174.900 0.057 0.000 0.979 25 G CA 0.281 45.422 45.100 0.068 0.000 0.641 25 G HN 1.665 nan 8.290 nan 0.000 0.530 26 A N 1.634 124.495 122.820 0.067 0.000 2.546 26 A HA 0.552 4.858 4.320 -0.024 0.000 0.243 26 A C -0.846 176.774 177.584 0.060 0.000 1.063 26 A CA 0.024 52.096 52.037 0.059 0.000 0.757 26 A CB 0.149 19.189 19.000 0.067 0.000 0.991 26 A HN 0.324 nan 8.150 nan 0.000 0.503 27 P HA 0.108 nan 4.420 nan 0.000 0.269 27 P C -0.696 176.630 177.300 0.043 0.000 1.215 27 P CA 0.152 63.274 63.100 0.037 0.000 0.780 27 P CB 0.322 32.035 31.700 0.022 0.000 0.898 28 D N -1.567 118.852 120.400 0.031 0.000 2.760 28 D HA -0.092 4.534 4.640 -0.024 0.000 0.244 28 D C -1.880 174.452 176.300 0.053 0.000 1.123 28 D CA 0.313 54.325 54.000 0.020 0.000 0.719 28 D CB -1.552 39.255 40.800 0.012 0.000 1.045 28 D HN 0.388 nan 8.370 nan 0.000 0.426 29 P HA 0.103 nan 4.420 nan 0.000 0.269 29 P C 0.259 177.643 177.300 0.140 0.000 1.209 29 P CA 0.182 63.375 63.100 0.155 0.000 0.776 29 P CB 0.937 32.759 31.700 0.204 0.000 0.876 30 D N 0.393 120.919 120.400 0.209 0.000 2.474 30 D HA 0.127 4.753 4.640 -0.024 0.000 0.213 30 D C -0.008 176.231 176.300 -0.101 0.000 1.120 30 D CA 0.482 54.499 54.000 0.027 0.000 0.836 30 D CB 0.105 40.877 40.800 -0.047 0.000 1.019 30 D HN 0.367 nan 8.370 nan 0.000 0.507 31 W N 1.129 122.528 121.300 0.166 0.000 2.671 31 W HA 0.724 5.370 4.660 -0.023 0.000 0.360 31 W C -0.326 176.320 176.519 0.212 0.000 1.128 31 W CA -0.875 56.572 57.345 0.170 0.000 1.184 31 W CB 1.239 30.743 29.460 0.072 0.000 1.415 31 W HN -0.282 nan 8.180 nan 0.000 0.604 32 A N 0.839 123.912 122.820 0.422 0.000 2.488 32 A HA 0.567 4.873 4.320 -0.024 0.000 0.298 32 A C -1.238 176.402 177.584 0.094 0.000 1.044 32 A CA -0.651 51.499 52.037 0.189 0.000 0.693 32 A CB 1.589 20.761 19.000 0.287 0.000 1.272 32 A HN 0.381 nan 8.150 nan 0.000 0.402 33 S N 1.254 116.888 115.700 -0.110 0.000 2.416 33 S HA 0.379 4.835 4.470 -0.024 0.000 0.287 33 S C 0.558 175.106 174.600 -0.088 0.000 1.139 33 S CA -0.301 57.795 58.200 -0.174 0.000 1.058 33 S CB -0.326 62.711 63.200 -0.272 0.000 0.967 33 S HN 1.076 nan 8.310 nan 0.000 0.495 34 Y N 3.107 123.350 120.300 -0.095 0.000 2.546 34 Y HA 0.154 4.690 4.550 -0.024 0.000 0.287 34 Y C 1.793 177.529 175.900 -0.273 0.000 1.158 34 Y CA 0.746 58.800 58.100 -0.076 0.000 1.307 34 Y CB -0.940 37.428 38.460 -0.154 0.000 1.036 34 Y HN 0.622 nan 8.280 nan 0.000 0.532 35 T N -2.457 111.786 114.554 -0.519 0.000 3.039 35 T HA 0.134 4.470 4.350 -0.024 0.000 0.250 35 T C 1.456 176.053 174.700 -0.171 0.000 1.052 35 T CA 0.563 62.373 62.100 -0.483 0.000 1.125 35 T CB -0.596 67.991 68.868 -0.468 0.000 0.908 35 T HN 0.425 nan 8.240 nan 0.000 0.473 36 L N 0.769 121.919 121.223 -0.121 0.000 2.477 36 L HA 0.403 4.729 4.340 -0.024 0.000 0.220 36 L C 1.896 178.842 176.870 0.126 0.000 1.106 36 L CA 0.447 55.263 54.840 -0.039 0.000 0.851 36 L CB -0.453 41.360 42.059 -0.410 0.000 0.994 36 L HN 0.579 nan 8.230 nan 0.000 0.462 37 G N 1.404 110.299 108.800 0.158 0.000 2.198 37 G HA2 -0.216 3.729 3.960 -0.024 0.000 0.257 37 G HA3 -0.216 3.729 3.960 -0.024 0.000 0.257 37 G C 0.049 174.916 174.900 -0.054 0.000 1.042 37 G CA 0.286 45.450 45.100 0.107 0.000 0.791 37 G HN 0.277 nan 8.290 nan 0.000 0.502 38 V N -3.242 116.579 119.914 -0.156 0.000 2.864 38 V HA 0.919 5.025 4.120 -0.024 0.000 0.314 38 V C -0.054 175.855 176.094 -0.309 0.000 1.073 38 V CA -2.121 60.090 62.300 -0.150 0.000 0.956 38 V CB 1.808 33.640 31.823 0.015 0.000 1.023 38 V HN 0.292 nan 8.190 nan 0.000 0.435 39 F N 4.232 124.240 119.950 0.097 0.000 2.415 39 F HA 0.820 5.332 4.527 -0.024 0.000 0.348 39 F C 0.324 176.178 175.800 0.091 0.000 1.119 39 F CA -0.597 57.460 58.000 0.095 0.000 1.069 39 F CB 1.647 40.694 39.000 0.079 0.000 1.124 39 F HN 0.688 nan 8.300 nan 0.000 0.472 40 I N 0.316 121.046 120.570 0.267 0.000 2.994 40 I HA 0.646 4.802 4.170 -0.024 0.000 0.306 40 I C -0.411 175.843 176.117 0.228 0.000 1.195 40 I CA -1.206 60.198 61.300 0.173 0.000 1.001 40 I CB 1.627 39.619 38.000 -0.014 0.000 1.244 40 I HN 0.661 nan 8.210 nan 0.000 0.437 41 C N 2.526 121.928 119.300 0.170 0.000 2.563 41 C HA 0.385 4.830 4.460 -0.024 0.000 0.358 41 C C 1.857 176.893 174.990 0.076 0.000 1.336 41 C CA -0.524 58.600 59.018 0.178 0.000 2.454 41 C CB 0.843 28.657 27.740 0.124 0.000 2.448 41 C HN 0.969 nan 8.230 nan 0.000 0.670 42 L N 1.941 123.202 121.223 0.065 0.000 1.990 42 L HA -0.083 4.243 4.340 -0.024 0.000 0.213 42 L C 2.757 179.471 176.870 -0.260 0.000 1.072 42 L CA 2.756 57.437 54.840 -0.265 0.000 0.755 42 L CB -1.174 40.873 42.059 -0.019 0.000 0.889 42 L HN 1.005 nan 8.230 nan 0.000 0.432 43 S N -1.587 114.060 115.700 -0.090 0.000 2.359 43 S HA -0.236 4.220 4.470 -0.024 0.000 0.224 43 S C 2.117 176.695 174.600 -0.036 0.000 1.035 43 S CA 1.636 59.802 58.200 -0.057 0.000 1.018 43 S CB -0.827 62.371 63.200 -0.003 0.000 0.876 43 S HN 0.691 nan 8.310 nan 0.000 0.448 44 C N 1.919 121.225 119.300 0.011 0.000 2.435 44 C HA 0.031 4.477 4.460 -0.024 0.000 0.279 44 C C 3.255 178.292 174.990 0.079 0.000 1.321 44 C CA 0.980 60.057 59.018 0.099 0.000 1.752 44 C CB -1.569 26.270 27.740 0.165 0.000 1.959 44 C HN 0.868 nan 8.230 nan 0.000 0.500 45 S N 1.270 116.897 115.700 -0.122 0.000 2.419 45 S HA -0.060 4.396 4.470 -0.024 0.000 0.233 45 S C 1.938 176.430 174.600 -0.180 0.000 1.016 45 S CA 1.706 59.764 58.200 -0.236 0.000 0.974 45 S CB -0.748 62.145 63.200 -0.512 0.000 0.786 45 S HN 0.591 nan 8.310 nan 0.000 0.492 46 G N 1.443 110.133 108.800 -0.182 0.000 2.422 46 G HA2 0.037 3.982 3.960 -0.024 0.000 0.218 46 G HA3 0.037 3.982 3.960 -0.024 0.000 0.218 46 G C 1.400 176.268 174.900 -0.054 0.000 1.140 46 G CA 0.786 45.802 45.100 -0.140 0.000 0.775 46 G HN 0.579 nan 8.290 nan 0.000 0.545 47 I N -0.424 120.147 120.570 0.001 0.000 2.333 47 I HA -0.080 4.076 4.170 -0.024 0.000 0.246 47 I C 2.465 178.587 176.117 0.008 0.000 1.106 47 I CA 0.665 61.973 61.300 0.014 0.000 1.411 47 I CB -0.296 37.728 38.000 0.042 0.000 1.082 47 I HN 0.186 nan 8.210 nan 0.000 0.420 48 H N 0.922 119.947 119.070 -0.075 0.000 2.422 48 H HA -0.105 4.437 4.556 -0.024 0.000 0.298 48 H C 2.207 177.468 175.328 -0.111 0.000 1.098 48 H CA 1.191 57.178 56.048 -0.101 0.000 1.315 48 H CB 0.037 29.721 29.762 -0.130 0.000 1.382 48 H HN 0.290 nan 8.280 nan 0.000 0.523 49 R N 0.534 121.043 120.500 0.015 0.000 2.241 49 R HA -0.068 4.258 4.340 -0.024 0.000 0.224 49 R C 1.168 177.442 176.300 -0.044 0.000 1.101 49 R CA 0.808 56.887 56.100 -0.036 0.000 0.995 49 R CB -0.085 30.180 30.300 -0.060 0.000 0.870 49 R HN 0.469 nan 8.270 nan 0.000 0.463 50 N N 0.810 119.485 118.700 -0.042 0.000 2.322 50 N HA 0.068 4.793 4.740 -0.024 0.000 0.194 50 N C 0.186 175.666 175.510 -0.051 0.000 1.126 50 N CA 0.045 53.069 53.050 -0.042 0.000 0.845 50 N CB 0.445 38.912 38.487 -0.034 0.000 0.976 50 N HN 0.240 nan 8.380 nan 0.000 0.475 51 I N -3.143 117.386 120.570 -0.069 0.000 2.953 51 I HA 0.395 4.551 4.170 -0.024 0.000 0.325 51 I C -2.380 173.685 176.117 -0.087 0.000 1.421 51 I CA -1.842 59.410 61.300 -0.081 0.000 0.845 51 I CB 1.021 38.954 38.000 -0.111 0.000 2.186 51 I HN -0.252 nan 8.210 nan 0.000 0.604 52 P HA -0.134 nan 4.420 nan 0.000 0.223 52 P C 1.533 178.778 177.300 -0.092 0.000 1.151 52 P CA 1.518 64.569 63.100 -0.083 0.000 0.787 52 P CB 0.252 31.913 31.700 -0.064 0.000 0.788 53 Q N -0.117 119.638 119.800 -0.076 0.000 2.472 53 Q HA 0.097 4.423 4.340 -0.024 0.000 0.208 53 Q C 1.938 177.890 176.000 -0.081 0.000 0.958 53 Q CA 1.137 56.899 55.803 -0.070 0.000 0.932 53 Q CB -1.025 27.684 28.738 -0.048 0.000 1.007 53 Q HN 0.210 nan 8.270 nan 0.000 0.508 54 V N -1.463 118.390 119.914 -0.103 0.000 2.996 54 V HA 0.256 4.361 4.120 -0.024 0.000 0.235 54 V C 0.738 176.726 176.094 -0.177 0.000 1.205 54 V CA 0.921 63.150 62.300 -0.119 0.000 1.225 54 V CB 1.479 33.235 31.823 -0.112 0.000 0.995 54 V HN 0.399 nan 8.190 nan 0.000 0.484 55 S N 0.925 116.517 115.700 -0.180 0.000 2.561 55 S HA 0.529 4.985 4.470 -0.024 0.000 0.303 55 S C -0.938 173.531 174.600 -0.218 0.000 1.110 55 S CA -0.673 57.410 58.200 -0.195 0.000 1.034 55 S CB 0.849 64.017 63.200 -0.055 0.000 1.010 55 S HN 0.286 nan 8.310 nan 0.000 0.482 56 K N 3.169 123.337 120.400 -0.387 0.000 2.292 56 K HA 0.546 4.852 4.320 -0.024 0.000 0.257 56 K C -0.514 175.824 176.600 -0.438 0.000 0.940 56 K CA -0.806 55.204 56.287 -0.463 0.000 0.811 56 K CB 1.830 33.851 32.500 -0.799 0.000 1.120 56 K HN 0.530 nan 8.250 nan 0.000 0.428 57 V N -0.418 119.432 119.914 -0.107 0.000 2.815 57 V HA 0.649 4.755 4.120 -0.024 0.000 0.314 57 V C -0.806 175.430 176.094 0.237 0.000 1.064 57 V CA -0.743 61.607 62.300 0.083 0.000 0.952 57 V CB 1.694 33.558 31.823 0.068 0.000 1.020 57 V HN 0.716 nan 8.190 nan 0.000 0.439 58 K N 1.823 122.386 120.400 0.271 0.000 2.508 58 K HA 0.563 4.868 4.320 -0.024 0.000 0.260 58 K C -0.776 175.964 176.600 0.233 0.000 0.949 58 K CA -0.565 55.803 56.287 0.136 0.000 0.834 58 K CB 2.206 34.471 32.500 -0.392 0.000 1.365 58 K HN 0.862 nan 8.250 nan 0.000 0.437 59 S N 0.760 116.383 115.700 -0.128 0.000 2.549 59 S HA 0.061 4.517 4.470 -0.024 0.000 0.279 59 S C 1.192 175.820 174.600 0.047 0.000 1.321 59 S CA -0.569 57.289 58.200 -0.571 0.000 1.054 59 S CB 0.691 63.376 63.200 -0.859 0.000 0.899 59 S HN 0.406 nan 8.310 nan 0.000 0.497 60 V N 6.283 126.227 119.914 0.049 0.000 2.453 60 V HA -0.087 4.018 4.120 -0.024 0.000 0.247 60 V C 2.324 178.454 176.094 0.060 0.000 1.048 60 V CA 1.768 64.179 62.300 0.186 0.000 1.049 60 V CB -0.641 31.204 31.823 0.037 0.000 0.672 60 V HN 0.796 nan 8.190 nan 0.000 0.457 61 R N -0.652 119.817 120.500 -0.052 0.000 2.175 61 R HA 0.266 4.592 4.340 -0.024 0.000 0.202 61 R C 1.797 178.076 176.300 -0.035 0.000 1.018 61 R CA 0.595 56.655 56.100 -0.066 0.000 1.029 61 R CB 0.012 30.250 30.300 -0.103 0.000 0.959 61 R HN 0.361 nan 8.270 nan 0.000 0.480 62 L N 0.071 121.251 121.223 -0.072 0.000 2.664 62 L HA 0.235 4.560 4.340 -0.024 0.000 0.233 62 L C -0.308 176.538 176.870 -0.039 0.000 1.113 62 L CA -0.087 54.712 54.840 -0.068 0.000 0.896 62 L CB 0.282 42.270 42.059 -0.119 0.000 1.163 62 L HN -0.001 nan 8.230 nan 0.000 0.497 63 D N 0.665 121.061 120.400 -0.006 0.000 2.228 63 D HA 0.495 5.121 4.640 -0.024 0.000 0.247 63 D C -0.119 176.193 176.300 0.020 0.000 0.995 63 D CA -0.194 53.775 54.000 -0.052 0.000 0.903 63 D CB 2.107 42.802 40.800 -0.176 0.000 1.205 63 D HN -0.035 nan 8.370 nan 0.000 0.459 64 A N 1.179 123.954 122.820 -0.074 0.000 2.388 64 A HA 0.452 4.758 4.320 -0.024 0.000 0.257 64 A C -1.076 176.403 177.584 -0.176 0.000 1.095 64 A CA -0.235 51.785 52.037 -0.029 0.000 0.791 64 A CB 0.204 19.171 19.000 -0.054 0.000 1.029 64 A HN 0.479 nan 8.150 nan 0.000 0.489 65 W N 0.667 121.896 121.300 -0.119 0.000 2.736 65 W HA 0.468 5.114 4.660 -0.024 0.000 0.335 65 W C 0.024 176.473 176.519 -0.117 0.000 1.059 65 W CA -0.355 56.908 57.345 -0.137 0.000 1.226 65 W CB 1.353 30.752 29.460 -0.103 0.000 1.416 65 W HN 0.594 nan 8.180 nan 0.000 0.505 66 E N 1.559 121.809 120.200 0.083 0.000 2.283 66 E HA 0.073 4.409 4.350 -0.024 0.000 0.267 66 E C 0.883 177.547 176.600 0.106 0.000 1.045 66 E CA -0.311 56.118 56.400 0.048 0.000 0.884 66 E CB 1.268 30.953 29.700 -0.025 0.000 1.106 66 E HN 0.451 nan 8.360 nan 0.000 0.408 67 E N 1.452 121.691 120.200 0.065 0.000 2.058 67 E HA -0.198 4.138 4.350 -0.024 0.000 0.194 67 E C 1.715 178.371 176.600 0.093 0.000 0.997 67 E CA 1.567 58.005 56.400 0.063 0.000 0.801 67 E CB -0.178 29.545 29.700 0.038 0.000 0.746 67 E HN 0.600 nan 8.360 nan 0.000 0.450 68 A N 0.912 123.784 122.820 0.086 0.000 1.972 68 A HA -0.218 4.088 4.320 -0.024 0.000 0.219 68 A C 2.108 179.797 177.584 0.174 0.000 1.169 68 A CA 1.511 53.615 52.037 0.111 0.000 0.635 68 A CB -0.425 18.620 19.000 0.076 0.000 0.810 68 A HN 0.255 nan 8.150 nan 0.000 0.446 69 Q N -0.580 119.323 119.800 0.172 0.000 2.079 69 Q HA -0.088 4.237 4.340 -0.024 0.000 0.200 69 Q C 2.119 178.370 176.000 0.419 0.000 0.974 69 Q CA 1.556 57.523 55.803 0.273 0.000 0.840 69 Q CB -0.299 28.540 28.738 0.168 0.000 0.898 69 Q HN 0.498 nan 8.270 nan 0.000 0.430 70 V N 1.229 121.326 119.914 0.306 0.000 2.358 70 V HA -0.243 3.862 4.120 -0.024 0.000 0.246 70 V C 1.884 178.058 176.094 0.135 0.000 1.047 70 V CA 1.864 64.233 62.300 0.114 0.000 1.035 70 V CB -0.486 31.332 31.823 -0.008 0.000 0.658 70 V HN 0.339 nan 8.190 nan 0.000 0.452 71 E N -0.591 119.703 120.200 0.157 0.000 2.118 71 E HA -0.255 4.081 4.350 -0.024 0.000 0.195 71 E C 1.993 178.720 176.600 0.210 0.000 0.992 71 E CA 1.638 58.127 56.400 0.147 0.000 0.804 71 E CB -0.228 29.552 29.700 0.133 0.000 0.741 71 E HN 0.640 nan 8.360 nan 0.000 0.458 72 F N 0.824 120.854 119.950 0.134 0.000 2.146 72 F HA -0.221 4.292 4.527 -0.024 0.000 0.298 72 F C 2.088 178.002 175.800 0.190 0.000 1.096 72 F CA 1.104 59.199 58.000 0.159 0.000 1.275 72 F CB 0.054 39.096 39.000 0.070 0.000 1.008 72 F HN -0.029 nan 8.300 nan 0.000 0.480 73 M N 0.543 120.327 119.600 0.306 0.000 2.108 73 M HA -0.160 4.306 4.480 -0.024 0.000 0.261 73 M C 2.494 178.877 176.300 0.139 0.000 1.066 73 M CA 1.650 57.045 55.300 0.158 0.000 1.107 73 M CB -2.167 30.510 32.600 0.127 0.000 1.356 73 M HN 0.313 nan 8.290 nan 0.000 0.406 74 A N 0.140 123.031 122.820 0.119 0.000 1.929 74 A HA -0.081 4.225 4.320 -0.024 0.000 0.216 74 A C 2.337 179.940 177.584 0.031 0.000 1.176 74 A CA 1.954 54.036 52.037 0.076 0.000 0.628 74 A CB -0.757 18.271 19.000 0.047 0.000 0.816 74 A HN 0.607 nan 8.150 nan 0.000 0.444 75 S N -1.407 114.301 115.700 0.013 0.000 2.527 75 S HA 0.081 4.536 4.470 -0.024 0.000 0.222 75 S C 1.149 175.576 174.600 -0.289 0.000 0.985 75 S CA 0.747 58.883 58.200 -0.108 0.000 0.921 75 S CB -0.314 62.818 63.200 -0.113 0.000 0.772 75 S HN 0.683 nan 8.310 nan 0.000 0.529 76 H N 1.281 120.218 119.070 -0.221 0.000 4.873 76 H HA 0.694 5.236 4.556 -0.024 0.000 0.150 76 H C 1.279 176.580 175.328 -0.045 0.000 1.395 76 H CA 0.488 56.414 56.048 -0.204 0.000 0.838 76 H CB -0.493 29.031 29.762 -0.397 0.000 1.471 76 H HN 0.519 nan 8.280 nan 0.000 0.374 77 G N -0.450 108.447 108.800 0.163 0.000 2.631 77 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.504 77 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.504 77 G C 0.094 175.114 174.900 0.200 0.000 1.306 77 G CA 0.034 45.255 45.100 0.202 0.000 0.897 77 G HN 0.446 nan 8.290 nan 0.000 0.520 78 N N 0.138 118.984 118.700 0.244 0.000 2.216 78 N HA 0.008 4.734 4.740 -0.024 0.000 0.183 78 N C 1.663 177.269 175.510 0.159 0.000 1.017 78 N CA 1.549 54.728 53.050 0.214 0.000 0.861 78 N CB -0.230 38.392 38.487 0.225 0.000 0.986 78 N HN 0.526 nan 8.380 nan 0.000 0.428 79 D N 0.741 121.212 120.400 0.118 0.000 2.117 79 D HA -0.043 4.583 4.640 -0.024 0.000 0.197 79 D C 1.787 178.124 176.300 0.061 0.000 0.987 79 D CA 1.147 55.191 54.000 0.073 0.000 0.829 79 D CB -0.345 40.481 40.800 0.043 0.000 0.961 79 D HN 0.228 nan 8.370 nan 0.000 0.460 80 A N 0.869 123.724 122.820 0.059 0.000 1.933 80 A HA -0.045 4.261 4.320 -0.024 0.000 0.218 80 A C 2.280 179.903 177.584 0.065 0.000 1.175 80 A CA 2.148 54.195 52.037 0.017 0.000 0.628 80 A CB -0.620 18.359 19.000 -0.035 0.000 0.814 80 A HN 0.238 nan 8.150 nan 0.000 0.444 81 A N -0.451 122.477 122.820 0.181 0.000 1.930 81 A HA -0.098 4.207 4.320 -0.024 0.000 0.217 81 A C 2.224 179.972 177.584 0.273 0.000 1.175 81 A CA 1.306 53.562 52.037 0.364 0.000 0.627 81 A CB -0.418 18.868 19.000 0.477 0.000 0.815 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 R N -0.532 120.065 120.500 0.162 0.000 2.083 82 R HA -0.126 4.200 4.340 -0.024 0.000 0.237 82 R C 2.459 178.779 176.300 0.033 0.000 1.137 82 R CA 1.346 57.503 56.100 0.094 0.000 0.951 82 R CB -0.425 29.917 30.300 0.071 0.000 0.851 82 R HN 0.511 nan 8.270 nan 0.000 0.434 83 A N 0.769 123.592 122.820 0.006 0.000 1.930 83 A HA -0.159 4.147 4.320 -0.024 0.000 0.217 83 A C 2.105 179.631 177.584 -0.097 0.000 1.175 83 A CA 1.228 53.240 52.037 -0.043 0.000 0.627 83 A CB -0.321 18.650 19.000 -0.050 0.000 0.815 83 A HN 0.235 nan 8.150 nan 0.000 0.443 84 R N -1.847 118.564 120.500 -0.148 0.000 2.064 84 R HA 0.084 4.410 4.340 -0.024 0.000 0.221 84 R C 1.533 177.596 176.300 -0.395 0.000 1.136 84 R CA 1.336 57.218 56.100 -0.364 0.000 0.980 84 R CB -0.242 29.696 30.300 -0.603 0.000 0.876 84 R HN 0.455 nan 8.270 nan 0.000 0.437 85 F N 0.361 120.301 119.950 -0.016 0.000 2.698 85 F HA 0.200 4.713 4.527 -0.024 0.000 0.295 85 F C 0.904 176.660 175.800 -0.073 0.000 1.124 85 F CA 0.312 58.276 58.000 -0.061 0.000 1.426 85 F CB 0.571 39.512 39.000 -0.097 0.000 1.120 85 F HN 0.025 nan 8.300 nan 0.000 0.583 86 E N -0.764 119.471 120.200 0.059 0.000 2.736 86 E HA 0.081 4.417 4.350 -0.024 0.000 0.208 86 E C 1.436 178.009 176.600 -0.046 0.000 0.996 86 E CA -0.107 56.270 56.400 -0.039 0.000 1.104 86 E CB 0.534 30.207 29.700 -0.045 0.000 1.111 86 E HN 0.044 nan 8.360 nan 0.000 0.455 87 S N 1.279 116.963 115.700 -0.027 0.000 2.368 87 S HA -0.061 4.395 4.470 -0.024 0.000 0.224 87 S C 1.051 175.632 174.600 -0.031 0.000 1.029 87 S CA 1.128 59.302 58.200 -0.044 0.000 0.988 87 S CB 0.190 63.347 63.200 -0.070 0.000 0.838 87 S HN 0.126 nan 8.310 nan 0.000 0.462 88 K N 1.609 122.013 120.400 0.006 0.000 3.122 88 K HA 0.320 4.626 4.320 -0.024 0.000 0.193 88 K C -1.332 175.298 176.600 0.050 0.000 1.141 88 K CA -0.215 56.089 56.287 0.028 0.000 0.975 88 K CB 1.487 34.016 32.500 0.048 0.000 1.173 88 K HN 0.089 nan 8.250 nan 0.000 0.546 89 V N 2.930 122.758 119.914 -0.144 0.000 2.408 89 V HA 0.160 4.266 4.120 -0.024 0.000 0.267 89 V C -1.973 173.961 176.094 -0.267 0.000 1.047 89 V CA -1.829 60.228 62.300 -0.405 0.000 0.937 89 V CB 0.284 31.705 31.823 -0.671 0.000 0.999 89 V HN 0.311 nan 8.190 nan 0.000 0.472 90 P HA 0.117 nan 4.420 nan 0.000 0.269 90 P C 0.969 177.942 177.300 -0.544 0.000 1.209 90 P CA -0.116 62.727 63.100 -0.427 0.000 0.776 90 P CB 0.578 31.784 31.700 -0.823 0.000 0.876 91 S N 1.386 116.821 115.700 -0.441 0.000 2.419 91 S HA -0.197 4.259 4.470 -0.024 0.000 0.233 91 S C 1.449 175.741 174.600 -0.513 0.000 1.016 91 S CA 1.035 58.989 58.200 -0.410 0.000 0.974 91 S CB -1.251 61.755 63.200 -0.324 0.000 0.786 91 S HN 0.577 nan 8.310 nan 0.000 0.492 92 F N -0.030 119.635 119.950 -0.474 0.000 2.710 92 F HA 0.411 4.924 4.527 -0.022 0.000 0.298 92 F C 0.731 176.390 175.800 -0.235 0.000 1.137 92 F CA -1.615 56.112 58.000 -0.455 0.000 1.444 92 F CB -1.005 37.736 39.000 -0.431 0.000 1.111 92 F HN 0.122 nan 8.300 nan 0.000 0.580 93 Y N 1.702 121.695 120.300 -0.513 0.000 2.402 93 Y HA 0.153 4.690 4.550 -0.022 0.000 0.333 93 Y C 0.028 175.783 175.900 -0.241 0.000 1.076 93 Y CA -1.390 56.514 58.100 -0.327 0.000 1.299 93 Y CB 0.047 38.256 38.460 -0.418 0.000 1.197 93 Y HN 0.153 nan 8.280 nan 0.000 0.517 94 Y N 6.938 126.948 120.300 -0.482 0.000 2.465 94 Y HA 0.303 4.840 4.550 -0.022 0.000 0.331 94 Y C -0.447 175.275 175.900 -0.296 0.000 1.102 94 Y CA -0.527 57.407 58.100 -0.277 0.000 1.358 94 Y CB 0.281 38.685 38.460 -0.093 0.000 1.213 94 Y HN 0.564 nan 8.280 nan 0.000 0.525 95 R N 8.092 127.884 120.500 -1.180 0.000 2.295 95 R HA 0.354 4.680 4.340 -0.024 0.000 0.324 95 R C -2.492 173.012 176.300 -1.327 0.000 0.968 95 R CA -1.960 53.362 56.100 -1.296 0.000 0.837 95 R CB 0.901 30.623 30.300 -0.964 0.000 1.133 95 R HN 0.524 nan 8.270 nan 0.000 0.450 96 P HA 0.041 nan 4.420 nan 0.000 0.274 96 P C -0.446 176.688 177.300 -0.277 0.000 1.231 96 P CA -0.288 62.563 63.100 -0.414 0.000 0.790 96 P CB 1.283 32.889 31.700 -0.156 0.000 0.951 97 T N -1.767 112.732 114.554 -0.091 0.000 2.949 97 T HA 0.456 4.792 4.350 -0.024 0.000 0.287 97 T C -2.083 172.623 174.700 0.011 0.000 1.034 97 T CA -2.197 59.880 62.100 -0.039 0.000 1.018 97 T CB 1.031 69.893 68.868 -0.010 0.000 1.135 97 T HN 0.058 nan 8.240 nan 0.000 0.532 98 P HA 0.001 nan 4.420 nan 0.000 0.222 98 P C 1.311 178.627 177.300 0.027 0.000 1.147 98 P CA 0.725 63.843 63.100 0.030 0.000 0.790 98 P CB -0.056 31.663 31.700 0.031 0.000 0.780 99 S N -2.675 113.039 115.700 0.025 0.000 2.593 99 S HA 0.050 4.506 4.470 -0.024 0.000 0.217 99 S C 0.731 175.347 174.600 0.027 0.000 0.966 99 S CA -0.168 58.044 58.200 0.021 0.000 0.914 99 S CB -0.669 62.540 63.200 0.015 0.000 0.776 99 S HN 0.038 nan 8.310 nan 0.000 0.523 100 D N 2.443 122.867 120.400 0.040 0.000 2.357 100 D HA 0.204 4.830 4.640 -0.024 0.000 0.242 100 D C 1.003 177.307 176.300 0.007 0.000 1.153 100 D CA -0.205 53.818 54.000 0.039 0.000 0.918 100 D CB 0.947 41.798 40.800 0.086 0.000 1.181 100 D HN 0.495 nan 8.370 nan 0.000 0.435 101 C N 0.121 119.406 119.300 -0.024 0.000 2.705 101 C HA 0.101 4.547 4.460 -0.024 0.000 0.382 101 C C 1.934 176.894 174.990 -0.050 0.000 1.322 101 C CA -0.679 58.314 59.018 -0.041 0.000 2.290 101 C CB 0.355 28.056 27.740 -0.064 0.000 2.650 101 C HN 0.648 nan 8.230 nan 0.000 0.695 102 Q N -0.120 119.658 119.800 -0.036 0.000 2.170 102 Q HA -0.185 4.141 4.340 -0.024 0.000 0.203 102 Q C 1.912 177.892 176.000 -0.034 0.000 0.976 102 Q CA 1.785 57.576 55.803 -0.020 0.000 0.858 102 Q CB -0.148 28.582 28.738 -0.013 0.000 0.907 102 Q HN 0.887 nan 8.270 nan 0.000 0.433 103 L N 0.433 121.607 121.223 -0.081 0.000 2.042 103 L HA -0.188 4.138 4.340 -0.024 0.000 0.210 103 L C 2.001 178.782 176.870 -0.149 0.000 1.076 103 L CA 1.653 56.413 54.840 -0.133 0.000 0.749 103 L CB -0.419 41.492 42.059 -0.246 0.000 0.893 103 L HN 0.235 nan 8.230 nan 0.000 0.432 104 L N -1.087 120.025 121.223 -0.185 0.000 2.109 104 L HA -0.098 4.228 4.340 -0.024 0.000 0.207 104 L C 2.788 179.708 176.870 0.084 0.000 1.086 104 L CA 0.981 55.768 54.840 -0.089 0.000 0.760 104 L CB -0.368 41.636 42.059 -0.092 0.000 0.910 104 L HN 0.214 nan 8.230 nan 0.000 0.437 105 R N -0.181 120.361 120.500 0.069 0.000 2.075 105 R HA -0.195 4.131 4.340 -0.024 0.000 0.232 105 R C 2.182 178.582 176.300 0.167 0.000 1.126 105 R CA 1.497 57.682 56.100 0.142 0.000 0.963 105 R CB -0.158 30.201 30.300 0.098 0.000 0.858 105 R HN 0.363 nan 8.270 nan 0.000 0.435 106 E N 0.414 120.668 120.200 0.090 0.000 2.047 106 E HA -0.201 4.135 4.350 -0.024 0.000 0.191 106 E C 1.917 178.564 176.600 0.079 0.000 0.987 106 E CA 1.012 57.450 56.400 0.064 0.000 0.799 106 E CB 0.216 29.933 29.700 0.027 0.000 0.752 106 E HN 0.159 nan 8.360 nan 0.000 0.449 107 Q N -0.081 119.778 119.800 0.097 0.000 2.226 107 Q HA -0.179 4.147 4.340 -0.024 0.000 0.204 107 Q C 1.769 177.913 176.000 0.240 0.000 0.975 107 Q CA 1.112 56.992 55.803 0.129 0.000 0.866 107 Q CB -0.498 28.307 28.738 0.110 0.000 0.915 107 Q HN 0.583 nan 8.270 nan 0.000 0.440 108 W N 0.805 122.151 121.300 0.077 0.000 2.379 108 W HA -0.163 4.483 4.660 -0.024 0.000 0.307 108 W C 1.625 178.143 176.519 -0.002 0.000 1.200 108 W CA 0.785 58.188 57.345 0.097 0.000 1.297 108 W CB -0.149 29.358 29.460 0.079 0.000 1.140 108 W HN 0.069 nan 8.180 nan 0.000 0.507 109 I N 0.841 121.376 120.570 -0.058 0.000 2.226 109 I HA -0.332 3.824 4.170 -0.024 0.000 0.245 109 I C 2.691 178.680 176.117 -0.213 0.000 1.100 109 I CA 1.469 62.644 61.300 -0.209 0.000 1.374 109 I CB -0.535 37.424 38.000 -0.067 0.000 1.057 109 I HN -0.053 nan 8.210 nan 0.000 0.413 110 R N 0.598 121.034 120.500 -0.108 0.000 2.075 110 R HA -0.084 4.241 4.340 -0.024 0.000 0.232 110 R C 2.473 178.700 176.300 -0.122 0.000 1.126 110 R CA 1.387 57.436 56.100 -0.086 0.000 0.963 110 R CB -0.468 29.814 30.300 -0.031 0.000 0.858 110 R HN 0.343 nan 8.270 nan 0.000 0.435 111 A N 1.624 124.374 122.820 -0.117 0.000 1.902 111 A HA -0.187 4.119 4.320 -0.024 0.000 0.217 111 A C 1.932 179.290 177.584 -0.376 0.000 1.181 111 A CA 1.378 53.299 52.037 -0.193 0.000 0.623 111 A CB -0.236 18.755 19.000 -0.015 0.000 0.818 111 A HN 0.181 nan 8.150 nan 0.000 0.443 112 K N -1.789 118.324 120.400 -0.478 0.000 2.007 112 K HA -0.082 4.224 4.320 -0.024 0.000 0.206 112 K C 1.704 178.035 176.600 -0.449 0.000 1.047 112 K CA 1.842 57.765 56.287 -0.607 0.000 0.937 112 K CB -0.243 31.470 32.500 -1.312 0.000 0.718 112 K HN 0.726 nan 8.250 nan 0.000 0.438 113 Y N -0.411 119.684 120.300 -0.343 0.000 2.498 113 Y HA 0.103 4.639 4.550 -0.023 0.000 0.259 113 Y C 2.282 178.068 175.900 -0.189 0.000 1.086 113 Y CA -0.144 57.715 58.100 -0.402 0.000 1.287 113 Y CB 0.538 38.667 38.460 -0.551 0.000 1.146 113 Y HN 0.111 nan 8.280 nan 0.000 0.523 114 E N 0.891 121.083 120.200 -0.015 0.000 2.083 114 E HA -0.017 4.319 4.350 -0.024 0.000 0.193 114 E C 1.887 178.488 176.600 0.001 0.000 0.950 114 E CA 0.229 56.620 56.400 -0.013 0.000 0.849 114 E CB 0.201 29.877 29.700 -0.040 0.000 0.827 114 E HN 0.286 nan 8.360 nan 0.000 0.465 115 R N 0.243 120.723 120.500 -0.032 0.000 2.153 115 R HA 0.047 4.373 4.340 -0.024 0.000 0.218 115 R C 0.330 176.623 176.300 -0.011 0.000 1.072 115 R CA 0.672 56.753 56.100 -0.031 0.000 0.990 115 R CB -0.034 30.232 30.300 -0.057 0.000 0.889 115 R HN 0.270 nan 8.270 nan 0.000 0.452 116 Q N 0.060 119.838 119.800 -0.037 0.000 2.463 116 Q HA -0.227 4.098 4.340 -0.024 0.000 0.299 116 Q C 0.021 175.961 176.000 -0.099 0.000 1.353 116 Q CA 0.592 56.405 55.803 0.016 0.000 0.828 116 Q CB -1.260 27.617 28.738 0.233 0.000 1.157 116 Q HN 0.520 nan 8.270 nan 0.000 0.436 117 E N -0.581 119.373 120.200 -0.411 0.000 2.265 117 E HA -0.146 4.190 4.350 -0.024 0.000 0.196 117 E C 0.721 176.971 176.600 -0.584 0.000 0.996 117 E CA 1.113 57.170 56.400 -0.571 0.000 0.832 117 E CB -0.004 29.191 29.700 -0.841 0.000 0.756 117 E HN 0.563 nan 8.360 nan 0.000 0.491 118 F N -0.827 119.074 119.950 -0.083 0.000 2.678 118 F HA 0.260 4.772 4.527 -0.025 0.000 0.305 118 F C 1.638 177.342 175.800 -0.160 0.000 1.090 118 F CA -0.192 57.734 58.000 -0.122 0.000 1.272 118 F CB 0.401 39.298 39.000 -0.171 0.000 1.060 118 F HN -0.059 nan 8.300 nan 0.000 0.576 119 I N -1.379 119.095 120.570 -0.159 0.000 2.810 119 I HA -0.037 4.119 4.170 -0.024 0.000 0.262 119 I C -0.233 175.528 176.117 -0.593 0.000 1.131 119 I CA 0.529 61.563 61.300 -0.444 0.000 1.453 119 I CB 0.220 37.800 38.000 -0.701 0.000 1.161 119 I HN -0.067 nan 8.210 nan 0.000 0.444 120 Y N 2.222 122.498 120.300 -0.039 0.000 2.587 120 Y HA 0.304 4.840 4.550 -0.024 0.000 0.328 120 Y C -1.799 174.072 175.900 -0.048 0.000 0.980 120 Y CA -2.264 55.812 58.100 -0.040 0.000 1.272 120 Y CB 0.300 38.733 38.460 -0.045 0.000 1.094 120 Y HN -0.032 nan 8.280 nan 0.000 0.503 121 P HA -0.071 nan 4.420 nan 0.000 0.233 121 P C 0.582 177.896 177.300 0.023 0.000 1.167 121 P CA 0.961 64.090 63.100 0.047 0.000 0.770 121 P CB 0.468 32.200 31.700 0.052 0.000 0.837 122 E N 0.395 120.617 120.200 0.037 0.000 2.338 122 E HA -0.107 4.229 4.350 -0.024 0.000 0.197 122 E C 1.655 178.234 176.600 -0.034 0.000 1.007 122 E CA 0.681 57.084 56.400 0.004 0.000 0.849 122 E CB -0.186 29.520 29.700 0.011 0.000 0.774 122 E HN 0.322 nan 8.360 nan 0.000 0.506 123 K N 0.372 120.755 120.400 -0.028 0.000 2.432 123 K HA -0.062 4.244 4.320 -0.024 0.000 0.196 123 K C 1.493 178.002 176.600 -0.152 0.000 1.038 123 K CA 0.539 56.788 56.287 -0.062 0.000 0.986 123 K CB 0.167 32.645 32.500 -0.036 0.000 0.782 123 K HN 0.218 nan 8.250 nan 0.000 0.485 124 Q N 0.249 119.922 119.800 -0.211 0.000 2.403 124 Q HA -0.020 4.306 4.340 -0.024 0.000 0.203 124 Q C 1.159 176.774 176.000 -0.641 0.000 0.932 124 Q CA 0.167 55.634 55.803 -0.561 0.000 0.945 124 Q CB 0.389 29.012 28.738 -0.192 0.000 1.045 124 Q HN 0.149 nan 8.270 nan 0.000 0.511 125 E N 0.639 120.660 120.200 -0.298 0.000 2.118 125 E HA -0.149 4.186 4.350 -0.024 0.000 0.195 125 E C -0.808 175.678 176.600 -0.189 0.000 0.992 125 E CA 1.115 57.409 56.400 -0.177 0.000 0.804 125 E CB -1.272 28.378 29.700 -0.082 0.000 0.741 125 E HN 0.357 nan 8.360 nan 0.000 0.458 126 P HA -0.163 nan 4.420 nan 0.000 0.216 126 P C 1.011 178.277 177.300 -0.057 0.000 1.150 126 P CA 1.419 64.443 63.100 -0.126 0.000 0.843 126 P CB -0.225 31.452 31.700 -0.039 0.000 0.787 127 Y N -5.037 115.308 120.300 0.075 0.000 2.481 127 Y HA 0.521 5.056 4.550 -0.025 0.000 0.247 127 Y C 1.472 177.466 175.900 0.156 0.000 1.151 127 Y CA -0.157 58.008 58.100 0.107 0.000 1.238 127 Y CB -0.521 38.087 38.460 0.247 0.000 1.179 127 Y HN -0.257 nan 8.280 nan 0.000 0.524 128 S N -0.012 115.753 115.700 0.107 0.000 2.526 128 S HA 0.342 4.797 4.470 -0.024 0.000 0.220 128 S C 1.847 176.536 174.600 0.149 0.000 1.017 128 S CA 0.363 58.698 58.200 0.224 0.000 0.930 128 S CB 0.345 63.668 63.200 0.205 0.000 0.856 128 S HN 0.542 nan 8.310 nan 0.000 0.497 129 A N 0.976 123.843 122.820 0.079 0.000 2.169 129 A HA 0.482 4.788 4.320 -0.024 0.000 0.212 129 A C 1.796 179.450 177.584 0.117 0.000 1.153 129 A CA 0.896 52.984 52.037 0.085 0.000 0.756 129 A CB -0.800 18.240 19.000 0.067 0.000 0.813 129 A HN 0.882 nan 8.150 nan 0.000 0.471 130 G N -2.778 106.093 108.800 0.119 0.000 2.162 130 G HA2 -0.310 3.635 3.960 -0.024 0.000 0.260 130 G HA3 -0.310 3.635 3.960 -0.024 0.000 0.260 130 G C -0.032 174.976 174.900 0.180 0.000 0.976 130 G CA 0.744 45.926 45.100 0.138 0.000 0.655 130 G HN 1.163 nan 8.290 nan 0.000 0.533 131 Y N -0.485 119.824 120.300 0.014 0.000 2.441 131 Y HA 0.685 5.221 4.550 -0.023 0.000 0.334 131 Y C -0.467 175.411 175.900 -0.036 0.000 1.061 131 Y CA -1.161 56.945 58.100 0.010 0.000 1.032 131 Y CB 1.534 40.003 38.460 0.014 0.000 1.266 131 Y HN 0.324 nan 8.280 nan 0.000 0.441 132 R N 4.995 125.117 120.500 -0.629 0.000 2.535 132 R HA 0.432 4.758 4.340 -0.024 0.000 0.274 132 R C -1.914 174.072 176.300 -0.522 0.000 1.090 132 R CA -0.504 55.273 56.100 -0.537 0.000 0.930 132 R CB 1.653 31.552 30.300 -0.667 0.000 1.223 132 R HN 0.848 nan 8.270 nan 0.000 0.441 133 E N 2.950 122.982 120.200 -0.280 0.000 2.367 133 E HA 0.789 5.125 4.350 -0.024 0.000 0.273 133 E C -1.071 175.651 176.600 0.204 0.000 0.903 133 E CA -1.072 55.368 56.400 0.066 0.000 0.764 133 E CB 2.548 32.270 29.700 0.038 0.000 1.252 133 E HN 0.728 nan 8.360 nan 0.000 0.446 134 G N 1.047 110.107 108.800 0.434 0.000 2.322 134 G HA2 0.361 4.307 3.960 -0.024 0.000 0.295 134 G HA3 0.361 4.307 3.960 -0.024 0.000 0.295 134 G C -1.853 173.226 174.900 0.300 0.000 1.369 134 G CA -1.052 44.307 45.100 0.431 0.000 0.821 134 G HN 0.303 nan 8.290 nan 0.000 0.536 135 F N -0.027 120.088 119.950 0.275 0.000 2.385 135 F HA 0.799 5.312 4.527 -0.022 0.000 0.336 135 F C 0.664 176.482 175.800 0.029 0.000 1.100 135 F CA -0.329 57.738 58.000 0.112 0.000 1.116 135 F CB 1.618 40.592 39.000 -0.044 0.000 1.166 135 F HN 0.226 nan 8.300 nan 0.000 0.511 136 L N 1.190 122.416 121.223 0.005 0.000 2.393 136 L HA 0.440 4.765 4.340 -0.024 0.000 0.260 136 L C -1.456 175.201 176.870 -0.355 0.000 1.002 136 L CA -0.915 53.763 54.840 -0.269 0.000 0.818 136 L CB 1.977 43.651 42.059 -0.641 0.000 1.369 136 L HN 0.536 nan 8.230 nan 0.000 0.412 137 W N 1.997 123.076 121.300 -0.368 0.000 2.345 137 W HA 0.466 5.110 4.660 -0.027 0.000 0.308 137 W C 0.189 176.615 176.519 -0.155 0.000 1.273 137 W CA -0.089 57.029 57.345 -0.377 0.000 1.243 137 W CB 0.802 29.625 29.460 -1.062 0.000 1.260 137 W HN 0.177 nan 8.180 nan 0.000 0.509 138 K N 4.342 124.913 120.400 0.284 0.000 2.376 138 K HA 0.390 4.696 4.320 -0.024 0.000 0.257 138 K C -0.151 176.455 176.600 0.010 0.000 0.939 138 K CA -0.977 55.408 56.287 0.164 0.000 0.809 138 K CB 1.160 33.671 32.500 0.020 0.000 1.121 138 K HN 0.473 nan 8.250 nan 0.000 0.425 139 R N 2.159 122.479 120.500 -0.299 0.000 2.537 139 R HA 0.094 4.420 4.340 -0.024 0.000 0.280 139 R C 0.158 176.278 176.300 -0.300 0.000 1.058 139 R CA 0.195 55.806 56.100 -0.816 0.000 1.057 139 R CB 0.463 30.328 30.300 -0.725 0.000 0.973 139 R HN 0.847 nan 8.270 nan 0.000 0.438 140 G N 1.507 110.146 108.800 -0.268 0.000 2.559 140 G HA2 -0.113 3.832 3.960 -0.024 0.000 0.235 140 G HA3 -0.113 3.832 3.960 -0.024 0.000 0.235 140 G C 0.720 175.590 174.900 -0.051 0.000 1.266 140 G CA -0.522 44.518 45.100 -0.100 0.000 0.847 140 G HN 0.608 nan 8.290 nan 0.000 0.583 141 R N 0.310 120.816 120.500 0.010 0.000 2.070 141 R HA -0.073 4.253 4.340 -0.024 0.000 0.233 141 R C 1.464 177.794 176.300 0.049 0.000 1.137 141 R CA 2.256 58.391 56.100 0.059 0.000 0.945 141 R CB -0.714 29.638 30.300 0.087 0.000 0.845 141 R HN 0.743 nan 8.270 nan 0.000 0.430 142 D N -0.860 119.560 120.400 0.033 0.000 2.431 142 D HA 0.162 4.788 4.640 -0.024 0.000 0.213 142 D C -0.392 175.908 176.300 -0.001 0.000 1.130 142 D CA 0.018 54.035 54.000 0.029 0.000 0.834 142 D CB 0.044 40.873 40.800 0.047 0.000 0.985 142 D HN 0.603 nan 8.370 nan 0.000 0.504 143 N N -2.111 116.574 118.700 -0.024 0.000 2.647 143 N HA 0.360 5.085 4.740 -0.024 0.000 0.266 143 N C 0.776 176.231 175.510 -0.092 0.000 1.373 143 N CA -0.859 52.166 53.050 -0.041 0.000 0.807 143 N CB 0.921 39.399 38.487 -0.016 0.000 1.513 143 N HN -0.228 nan 8.380 nan 0.000 0.505 144 G N -1.607 107.147 108.800 -0.076 0.000 2.985 144 G HA2 0.003 3.949 3.960 -0.024 0.000 0.209 144 G HA3 0.003 3.949 3.960 -0.024 0.000 0.209 144 G C -0.317 174.537 174.900 -0.075 0.000 1.165 144 G CA 0.065 45.108 45.100 -0.095 0.000 0.776 144 G HN 0.451 nan 8.290 nan 0.000 0.541 145 Q N -0.317 119.449 119.800 -0.057 0.000 2.259 145 Q HA 0.527 4.853 4.340 -0.024 0.000 0.249 145 Q C -0.933 175.050 176.000 -0.028 0.000 0.914 145 Q CA -0.650 55.179 55.803 0.044 0.000 0.904 145 Q CB 1.450 30.230 28.738 0.070 0.000 1.213 145 Q HN 0.329 nan 8.270 nan 0.000 0.428 146 F N 1.277 121.300 119.950 0.123 0.000 2.399 146 F HA 0.597 5.115 4.527 -0.015 0.000 0.334 146 F C 0.243 176.250 175.800 0.344 0.000 1.097 146 F CA -0.779 57.348 58.000 0.211 0.000 1.076 146 F CB 0.944 40.072 39.000 0.215 0.000 1.162 146 F HN 0.329 nan 8.300 nan 0.000 0.495 147 L N 1.844 123.354 121.223 0.480 0.000 2.386 147 L HA 0.424 4.750 4.340 -0.024 0.000 0.271 147 L C -0.127 176.820 176.870 0.127 0.000 0.993 147 L CA -0.922 54.128 54.840 0.350 0.000 0.819 147 L CB 2.093 44.249 42.059 0.161 0.000 1.294 147 L HN 0.516 nan 8.230 nan 0.000 0.414 148 S N 3.036 118.563 115.700 -0.288 0.000 2.474 148 S HA 0.494 4.950 4.470 -0.024 0.000 0.276 148 S C -0.389 174.137 174.600 -0.123 0.000 1.227 148 S CA -0.375 57.404 58.200 -0.701 0.000 1.050 148 S CB 0.038 62.526 63.200 -1.187 0.000 0.939 148 S HN 0.581 nan 8.310 nan 0.000 0.490 149 R N 2.836 123.343 120.500 0.011 0.000 2.725 149 R HA 0.361 4.686 4.340 -0.024 0.000 0.277 149 R C -1.056 175.184 176.300 -0.099 0.000 0.987 149 R CA -0.978 55.152 56.100 0.050 0.000 0.901 149 R CB 1.793 32.073 30.300 -0.033 0.000 1.207 149 R HN 0.584 nan 8.270 nan 0.000 0.463 150 K N 2.446 122.594 120.400 -0.420 0.000 2.339 150 K HA 0.230 4.536 4.320 -0.024 0.000 0.286 150 K C -1.206 175.273 176.600 -0.203 0.000 1.050 150 K CA 0.095 55.956 56.287 -0.710 0.000 0.956 150 K CB 0.467 32.470 32.500 -0.829 0.000 0.990 150 K HN 0.293 nan 8.250 nan 0.000 0.475 151 F N 2.871 122.718 119.950 -0.172 0.000 2.508 151 F HA 0.414 4.928 4.527 -0.021 0.000 0.325 151 F C -0.398 175.494 175.800 0.153 0.000 1.090 151 F CA -0.781 57.187 58.000 -0.052 0.000 0.945 151 F CB 2.085 40.808 39.000 -0.462 0.000 1.156 151 F HN 0.080 nan 8.300 nan 0.000 0.463 152 V N 4.243 124.359 119.914 0.335 0.000 2.525 152 V HA 0.391 4.497 4.120 -0.024 0.000 0.299 152 V C -1.204 175.000 176.094 0.183 0.000 1.034 152 V CA -0.713 61.728 62.300 0.236 0.000 0.863 152 V CB 1.917 33.861 31.823 0.202 0.000 0.999 152 V HN 0.529 nan 8.190 nan 0.000 0.423 153 L N 4.578 125.891 121.223 0.149 0.000 2.287 153 L HA 0.813 5.139 4.340 -0.024 0.000 0.287 153 L C -0.009 176.822 176.870 -0.065 0.000 1.022 153 L CA 0.525 55.425 54.840 0.099 0.000 0.814 153 L CB 1.664 43.852 42.059 0.216 0.000 1.217 153 L HN 0.763 nan 8.230 nan 0.000 0.420 154 T N 3.114 117.690 114.554 0.037 0.000 2.930 154 T HA 0.311 4.646 4.350 -0.024 0.000 0.313 154 T C 0.700 175.467 174.700 0.113 0.000 1.019 154 T CA -0.379 61.803 62.100 0.137 0.000 1.004 154 T CB 0.615 69.629 68.868 0.244 0.000 0.987 154 T HN 0.846 nan 8.240 nan 0.000 0.456 155 E N 2.785 123.058 120.200 0.122 0.000 2.153 155 E HA -0.108 4.228 4.350 -0.024 0.000 0.194 155 E C 2.032 178.683 176.600 0.086 0.000 0.988 155 E CA 0.876 57.337 56.400 0.102 0.000 0.811 155 E CB 0.181 29.958 29.700 0.128 0.000 0.746 155 E HN 0.614 nan 8.360 nan 0.000 0.466 156 R N 0.653 121.210 120.500 0.095 0.000 2.127 156 R HA -0.141 4.185 4.340 -0.024 0.000 0.238 156 R C 1.565 177.896 176.300 0.052 0.000 1.134 156 R CA 1.208 57.348 56.100 0.066 0.000 0.975 156 R CB -0.030 30.309 30.300 0.065 0.000 0.865 156 R HN 0.222 nan 8.270 nan 0.000 0.447 157 E N -0.958 119.277 120.200 0.058 0.000 2.481 157 E HA 0.114 4.450 4.350 -0.024 0.000 0.198 157 E C 0.468 177.075 176.600 0.011 0.000 1.027 157 E CA 0.240 56.660 56.400 0.032 0.000 0.900 157 E CB 1.060 30.782 29.700 0.036 0.000 0.993 157 E HN 0.435 nan 8.360 nan 0.000 0.482 158 G N 1.623 110.434 108.800 0.018 0.000 2.249 158 G HA2 -0.223 3.722 3.960 -0.024 0.000 0.273 158 G HA3 -0.223 3.722 3.960 -0.024 0.000 0.273 158 G C 0.005 174.881 174.900 -0.040 0.000 1.036 158 G CA 0.396 45.490 45.100 -0.011 0.000 0.824 158 G HN 0.479 nan 8.290 nan 0.000 0.504 159 A N -1.353 121.456 122.820 -0.019 0.000 2.594 159 A HA 0.834 5.140 4.320 -0.024 0.000 0.295 159 A C -0.852 176.720 177.584 -0.019 0.000 1.071 159 A CA -0.410 51.602 52.037 -0.042 0.000 0.685 159 A CB 1.640 20.602 19.000 -0.063 0.000 1.285 159 A HN 1.551 nan 8.150 nan 0.000 0.405 160 L N 1.402 122.599 121.223 -0.044 0.000 2.295 160 L HA 0.747 5.072 4.340 -0.024 0.000 0.285 160 L C 0.150 176.966 176.870 -0.090 0.000 1.035 160 L CA 0.130 54.965 54.840 -0.008 0.000 0.806 160 L CB 1.286 43.355 42.059 0.016 0.000 1.214 160 L HN 0.870 nan 8.230 nan 0.000 0.426 161 K N 3.576 123.928 120.400 -0.080 0.000 2.426 161 K HA 0.731 5.037 4.320 -0.024 0.000 0.251 161 K C -1.287 175.109 176.600 -0.341 0.000 0.941 161 K CA -0.543 55.569 56.287 -0.290 0.000 0.808 161 K CB 1.230 33.520 32.500 -0.348 0.000 1.265 161 K HN 0.710 nan 8.250 nan 0.000 0.432 162 Y N -0.884 118.985 120.300 -0.719 0.000 2.633 162 Y HA 0.891 5.419 4.550 -0.037 0.000 0.339 162 Y C -0.999 174.434 175.900 -0.779 0.000 1.045 162 Y CA -1.916 55.645 58.100 -0.899 0.000 1.098 162 Y CB 1.302 38.815 38.460 -1.578 0.000 1.296 162 Y HN 0.552 nan 8.280 nan 0.000 0.494 163 F N 0.407 120.194 119.950 -0.271 0.000 2.579 163 F HA 0.414 4.934 4.527 -0.011 0.000 0.324 163 F C 0.115 175.869 175.800 -0.077 0.000 1.058 163 F CA -1.180 56.706 58.000 -0.190 0.000 0.944 163 F CB 1.517 40.416 39.000 -0.168 0.000 1.245 163 F HN 0.527 nan 8.300 nan 0.000 0.477 164 N N 0.623 119.398 118.700 0.125 0.000 2.371 164 N HA 0.121 4.846 4.740 -0.024 0.000 0.243 164 N C -0.055 175.521 175.510 0.110 0.000 1.287 164 N CA -0.127 52.980 53.050 0.095 0.000 0.911 164 N CB 0.520 39.044 38.487 0.061 0.000 1.142 164 N HN 0.450 nan 8.380 nan 0.000 0.451 165 R N 1.608 122.162 120.500 0.089 0.000 4.556 165 R HA 0.040 4.366 4.340 -0.024 0.000 0.197 165 R C -0.389 175.955 176.300 0.072 0.000 1.791 165 R CA -0.134 56.019 56.100 0.089 0.000 1.526 165 R CB -0.779 29.566 30.300 0.075 0.000 1.410 165 R HN 0.627 nan 8.270 nan 0.000 0.826 166 N N -2.236 116.510 118.700 0.075 0.000 3.449 166 N HA 0.068 4.794 4.740 -0.024 0.000 0.312 166 N C 0.078 175.619 175.510 0.052 0.000 1.557 166 N CA -0.107 52.977 53.050 0.057 0.000 0.864 166 N CB 0.045 38.560 38.487 0.047 0.000 1.799 166 N HN -0.115 nan 8.380 nan 0.000 0.554 167 D N -1.066 119.357 120.400 0.038 0.000 2.323 167 D HA 0.444 5.070 4.640 -0.024 0.000 0.209 167 D C 0.932 177.249 176.300 0.027 0.000 0.973 167 D CA 0.570 54.584 54.000 0.025 0.000 0.874 167 D CB -0.412 40.400 40.800 0.019 0.000 0.930 167 D HN 0.871 nan 8.370 nan 0.000 0.521 168 A N -0.535 122.314 122.820 0.048 0.000 2.609 168 A HA 0.442 4.748 4.320 -0.024 0.000 0.232 168 A C 1.982 179.626 177.584 0.100 0.000 1.041 168 A CA 1.085 53.160 52.037 0.064 0.000 0.753 168 A CB -0.070 18.969 19.000 0.066 0.000 0.966 168 A HN 0.756 nan 8.150 nan 0.000 0.510 169 K N 0.974 121.427 120.400 0.089 0.000 2.361 169 K HA 0.423 4.728 4.320 -0.024 0.000 0.196 169 K C 0.814 177.547 176.600 0.222 0.000 1.039 169 K CA 1.715 58.071 56.287 0.114 0.000 1.001 169 K CB -0.861 31.675 32.500 0.060 0.000 0.795 169 K HN 1.396 nan 8.250 nan 0.000 0.495 170 E N 2.385 122.673 120.200 0.146 0.000 2.216 170 E HA 0.498 4.833 4.350 -0.024 0.000 0.279 170 E C -2.657 173.887 176.600 -0.094 0.000 0.997 170 E CA -2.439 53.987 56.400 0.044 0.000 0.817 170 E CB 0.604 30.293 29.700 -0.019 0.000 1.096 170 E HN 0.392 nan 8.360 nan 0.000 0.393 171 P HA 0.192 nan 4.420 nan 0.000 0.274 171 P C 0.123 177.074 177.300 -0.582 0.000 1.237 171 P CA -0.266 62.292 63.100 -0.903 0.000 0.793 171 P CB 1.456 32.535 31.700 -1.035 0.000 0.977 172 K N 0.515 120.506 120.400 -0.680 0.000 2.062 172 K HA 0.110 4.416 4.320 -0.024 0.000 0.205 172 K C 0.493 176.700 176.600 -0.655 0.000 1.051 172 K CA 1.020 56.983 56.287 -0.540 0.000 0.941 172 K CB -0.015 32.214 32.500 -0.451 0.000 0.719 172 K HN 0.654 nan 8.250 nan 0.000 0.440 173 A N 0.134 122.341 122.820 -1.021 0.000 2.549 173 A HA 0.539 4.845 4.320 -0.024 0.000 0.297 173 A C -1.547 175.652 177.584 -0.641 0.000 1.061 173 A CA -0.746 50.836 52.037 -0.757 0.000 0.690 173 A CB 2.076 20.640 19.000 -0.726 0.000 1.287 173 A HN -0.061 nan 8.150 nan 0.000 0.402 174 V N 2.339 122.027 119.914 -0.377 0.000 2.444 174 V HA 0.529 4.634 4.120 -0.024 0.000 0.294 174 V C -0.334 175.629 176.094 -0.218 0.000 1.022 174 V CA -0.088 62.041 62.300 -0.284 0.000 0.850 174 V CB 1.338 33.037 31.823 -0.207 0.000 0.992 174 V HN 0.885 nan 8.190 nan 0.000 0.426 175 M N 5.204 124.646 119.600 -0.263 0.000 2.078 175 M HA 0.468 4.934 4.480 -0.024 0.000 0.320 175 M C -0.239 175.971 176.300 -0.150 0.000 0.969 175 M CA -0.427 54.680 55.300 -0.321 0.000 0.929 175 M CB 1.491 33.691 32.600 -0.667 0.000 1.504 175 M HN 0.442 nan 8.290 nan 0.000 0.419 176 K N 1.791 122.162 120.400 -0.047 0.000 2.270 176 K HA 0.166 4.472 4.320 -0.024 0.000 0.276 176 K C 0.850 177.394 176.600 -0.094 0.000 1.023 176 K CA -0.270 55.979 56.287 -0.065 0.000 0.955 176 K CB 1.647 34.117 32.500 -0.049 0.000 0.975 176 K HN 0.599 nan 8.250 nan 0.000 0.471 177 I N 2.965 123.437 120.570 -0.163 0.000 2.546 177 I HA -0.176 3.980 4.170 -0.024 0.000 0.255 177 I C 1.382 177.278 176.117 -0.369 0.000 1.163 177 I CA 1.503 62.687 61.300 -0.194 0.000 1.457 177 I CB -0.072 37.833 38.000 -0.158 0.000 1.092 177 I HN 0.593 nan 8.210 nan 0.000 0.434 178 E N -0.310 119.524 120.200 -0.610 0.000 2.160 178 E HA -0.210 4.126 4.350 -0.024 0.000 0.195 178 E C 0.980 177.151 176.600 -0.716 0.000 0.991 178 E CA 1.638 57.397 56.400 -1.067 0.000 0.810 178 E CB -0.224 28.876 29.700 -1.000 0.000 0.742 178 E HN 0.678 nan 8.360 nan 0.000 0.466 179 H N -1.478 117.545 119.070 -0.078 0.000 2.649 179 H HA 0.302 4.842 4.556 -0.026 0.000 0.258 179 H C -0.554 174.828 175.328 0.090 0.000 1.165 179 H CA -0.476 55.596 56.048 0.041 0.000 1.006 179 H CB 0.587 30.383 29.762 0.057 0.000 1.743 179 H HN 0.003 nan 8.280 nan 0.000 0.609 180 L N 1.674 122.974 121.223 0.128 0.000 2.319 180 L HA 0.277 4.603 4.340 -0.024 0.000 0.280 180 L C -0.437 176.505 176.870 0.120 0.000 1.099 180 L CA -0.481 54.443 54.840 0.139 0.000 0.828 180 L CB 0.469 42.563 42.059 0.058 0.000 1.150 180 L HN 0.189 nan 8.230 nan 0.000 0.442 181 N N 4.195 122.979 118.700 0.140 0.000 2.483 181 N HA 0.560 5.285 4.740 -0.024 0.000 0.267 181 N C -1.234 174.323 175.510 0.078 0.000 0.998 181 N CA -0.335 52.777 53.050 0.102 0.000 0.918 181 N CB 1.832 40.386 38.487 0.113 0.000 1.215 181 N HN 0.649 nan 8.380 nan 0.000 0.500 182 A N 2.504 125.361 122.820 0.061 0.000 2.271 182 A HA 0.666 4.972 4.320 -0.024 0.000 0.317 182 A C -0.193 177.410 177.584 0.030 0.000 1.245 182 A CA -0.459 51.605 52.037 0.044 0.000 0.857 182 A CB 0.177 19.236 19.000 0.098 0.000 1.175 182 A HN 0.647 nan 8.150 nan 0.000 0.512 183 T N -0.561 113.926 114.554 -0.111 0.000 2.893 183 T HA 0.666 5.002 4.350 -0.024 0.000 0.293 183 T C -0.579 173.930 174.700 -0.318 0.000 1.027 183 T CA -0.507 61.475 62.100 -0.198 0.000 0.988 183 T CB 0.698 69.485 68.868 -0.136 0.000 1.043 183 T HN 0.245 nan 8.240 nan 0.000 0.461 184 F N 2.272 122.032 119.950 -0.316 0.000 2.504 184 F HA 0.327 4.842 4.527 -0.020 0.000 0.369 184 F C 1.272 177.035 175.800 -0.062 0.000 1.082 184 F CA 0.141 58.009 58.000 -0.219 0.000 1.216 184 F CB 0.861 39.667 39.000 -0.323 0.000 1.108 184 F HN 0.424 nan 8.300 nan 0.000 0.554 185 Q N 5.913 125.818 119.800 0.176 0.000 3.048 185 Q HA 0.172 4.498 4.340 -0.024 0.000 0.337 185 Q C -2.079 174.010 176.000 0.148 0.000 0.845 185 Q CA -1.446 54.453 55.803 0.161 0.000 0.942 185 Q CB 1.020 29.864 28.738 0.177 0.000 1.454 185 Q HN 0.385 nan 8.270 nan 0.000 0.392 186 P HA -0.113 nan 4.420 nan 0.000 0.217 186 P C 1.118 178.441 177.300 0.038 0.000 1.151 186 P CA 1.198 64.359 63.100 0.101 0.000 0.828 186 P CB 0.377 32.122 31.700 0.075 0.000 0.788 187 A N 1.173 124.013 122.820 0.033 0.000 1.858 187 A HA -0.201 4.105 4.320 -0.024 0.000 0.216 187 A C 2.439 180.018 177.584 -0.008 0.000 1.190 187 A CA 2.125 54.167 52.037 0.010 0.000 0.617 187 A CB -1.362 17.655 19.000 0.028 0.000 0.827 187 A HN 0.147 nan 8.150 nan 0.000 0.443 188 K N -0.444 119.954 120.400 -0.003 0.000 2.057 188 K HA -0.056 4.250 4.320 -0.024 0.000 0.207 188 K C 1.735 178.260 176.600 -0.125 0.000 1.049 188 K CA 1.647 57.883 56.287 -0.084 0.000 0.931 188 K CB -0.257 32.193 32.500 -0.083 0.000 0.714 188 K HN 0.510 nan 8.250 nan 0.000 0.440 189 I N -0.142 120.409 120.570 -0.032 0.000 2.876 189 I HA -0.002 4.154 4.170 -0.024 0.000 0.264 189 I C 1.086 177.242 176.117 0.063 0.000 1.204 189 I CA 0.753 62.068 61.300 0.024 0.000 1.485 189 I CB 0.150 38.262 38.000 0.186 0.000 1.103 189 I HN 0.533 nan 8.210 nan 0.000 0.446 190 G N 1.043 109.847 108.800 0.007 0.000 2.137 190 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.237 190 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.237 190 G C 0.149 174.994 174.900 -0.090 0.000 1.002 190 G CA 0.009 45.087 45.100 -0.036 0.000 0.702 190 G HN 0.510 nan 8.290 nan 0.000 0.515 191 H N -0.393 118.550 119.070 -0.211 0.000 2.865 191 H HA 0.407 4.950 4.556 -0.022 0.000 0.362 191 H C -2.164 173.025 175.328 -0.231 0.000 1.114 191 H CA -1.058 54.760 56.048 -0.384 0.000 1.208 191 H CB 2.700 31.982 29.762 -0.800 0.000 1.727 191 H HN -0.026 nan 8.280 nan 0.000 0.534 192 P HA -0.040 nan 4.420 nan 0.000 0.228 192 P C 0.258 177.683 177.300 0.208 0.000 1.151 192 P CA 1.250 64.246 63.100 -0.173 0.000 0.770 192 P CB 0.110 31.602 31.700 -0.348 0.000 0.786 193 H N -1.486 117.772 119.070 0.314 0.000 2.528 193 H HA 0.307 4.849 4.556 -0.025 0.000 0.282 193 H C 0.957 176.542 175.328 0.429 0.000 1.097 193 H CA -0.754 55.514 56.048 0.367 0.000 1.121 193 H CB 0.427 30.433 29.762 0.407 0.000 1.590 193 H HN 0.055 nan 8.280 nan 0.000 0.553 194 G N 1.678 110.748 108.800 0.450 0.000 2.335 194 G HA2 0.242 4.188 3.960 -0.024 0.000 0.268 194 G HA3 0.242 4.188 3.960 -0.024 0.000 0.268 194 G C -0.634 174.435 174.900 0.281 0.000 1.228 194 G CA -0.251 45.056 45.100 0.344 0.000 0.968 194 G HN 0.117 nan 8.290 nan 0.000 0.459 195 L N 2.033 123.315 121.223 0.099 0.000 2.313 195 L HA 0.447 4.773 4.340 -0.024 0.000 0.283 195 L C 0.106 176.923 176.870 -0.087 0.000 1.013 195 L CA -0.695 53.994 54.840 -0.253 0.000 0.816 195 L CB 1.922 43.692 42.059 -0.481 0.000 1.236 195 L HN 0.601 nan 8.230 nan 0.000 0.419 196 Q N 3.750 123.504 119.800 -0.077 0.000 2.278 196 Q HA 0.572 4.898 4.340 -0.024 0.000 0.257 196 Q C -1.697 174.233 176.000 -0.116 0.000 0.928 196 Q CA -0.643 55.128 55.803 -0.054 0.000 0.932 196 Q CB 1.458 30.271 28.738 0.126 0.000 1.221 196 Q HN 0.588 nan 8.270 nan 0.000 0.434 197 V N 4.112 123.926 119.914 -0.166 0.000 2.378 197 V HA 0.397 4.503 4.120 -0.024 0.000 0.288 197 V C -0.456 175.672 176.094 0.057 0.000 1.016 197 V CA -0.527 61.739 62.300 -0.056 0.000 0.840 197 V CB 1.741 33.514 31.823 -0.082 0.000 0.994 197 V HN 0.842 nan 8.190 nan 0.000 0.431 198 T N 5.676 120.324 114.554 0.158 0.000 2.824 198 T HA 0.757 5.093 4.350 -0.024 0.000 0.282 198 T C -0.956 173.928 174.700 0.308 0.000 0.993 198 T CA -0.359 61.868 62.100 0.212 0.000 0.967 198 T CB 1.112 70.098 68.868 0.197 0.000 0.960 198 T HN 0.706 nan 8.240 nan 0.000 0.441 199 Y N 0.559 120.899 120.300 0.068 0.000 2.655 199 Y HA 0.776 5.299 4.550 -0.045 0.000 0.336 199 Y C -1.914 174.036 175.900 0.083 0.000 1.154 199 Y CA -1.779 56.369 58.100 0.080 0.000 1.055 199 Y CB 1.106 39.595 38.460 0.049 0.000 1.295 199 Y HN 0.382 nan 8.280 nan 0.000 0.465 200 L N 2.903 124.192 121.223 0.109 0.000 2.272 200 L HA 0.540 4.866 4.340 -0.024 0.000 0.289 200 L C -0.488 176.428 176.870 0.075 0.000 1.032 200 L CA -0.611 54.239 54.840 0.017 0.000 0.810 200 L CB 1.533 43.628 42.059 0.060 0.000 1.205 200 L HN 0.655 nan 8.230 nan 0.000 0.422 201 K N 3.845 124.226 120.400 -0.031 0.000 2.578 201 K HA 0.196 4.501 4.320 -0.024 0.000 0.250 201 K C -1.186 175.405 176.600 -0.016 0.000 0.955 201 K CA -0.493 55.812 56.287 0.029 0.000 0.825 201 K CB 1.235 33.780 32.500 0.075 0.000 1.151 201 K HN 0.540 nan 8.250 nan 0.000 0.432 202 D N 3.353 123.752 120.400 -0.002 0.000 2.716 202 D HA -0.221 4.404 4.640 -0.024 0.000 0.239 202 D C -0.245 176.035 176.300 -0.033 0.000 1.125 202 D CA 1.082 55.070 54.000 -0.019 0.000 0.681 202 D CB -1.153 39.629 40.800 -0.031 0.000 1.070 202 D HN 1.008 nan 8.370 nan 0.000 0.432 203 N N -1.202 117.481 118.700 -0.028 0.000 2.708 203 N HA -0.294 4.432 4.740 -0.024 0.000 0.249 203 N C -0.721 174.754 175.510 -0.059 0.000 1.097 203 N CA 1.309 54.333 53.050 -0.044 0.000 0.710 203 N CB -0.615 37.849 38.487 -0.037 0.000 1.032 203 N HN 0.598 nan 8.380 nan 0.000 0.551 204 S N -1.750 113.910 115.700 -0.066 0.000 2.570 204 S HA 0.542 4.997 4.470 -0.024 0.000 0.286 204 S C -0.267 174.274 174.600 -0.099 0.000 1.099 204 S CA -0.573 57.582 58.200 -0.076 0.000 0.913 204 S CB 2.463 65.621 63.200 -0.070 0.000 1.085 204 S HN 0.048 nan 8.310 nan 0.000 0.480 205 T N 3.627 118.132 114.554 -0.082 0.000 2.817 205 T HA 0.545 4.881 4.350 -0.024 0.000 0.293 205 T C -0.328 174.324 174.700 -0.081 0.000 0.964 205 T CA -0.607 61.440 62.100 -0.088 0.000 1.085 205 T CB 0.187 69.052 68.868 -0.004 0.000 0.921 205 T HN 0.494 nan 8.240 nan 0.000 0.502 206 R N 3.094 123.408 120.500 -0.311 0.000 2.807 206 R HA 0.512 4.838 4.340 -0.024 0.000 0.276 206 R C -0.781 175.345 176.300 -0.291 0.000 0.979 206 R CA -0.951 54.940 56.100 -0.349 0.000 0.928 206 R CB 1.528 31.392 30.300 -0.727 0.000 1.191 206 R HN 0.556 nan 8.270 nan 0.000 0.471 207 N N 2.065 120.700 118.700 -0.109 0.000 2.284 207 N HA 0.512 5.238 4.740 -0.024 0.000 0.300 207 N C -0.217 175.118 175.510 -0.291 0.000 1.047 207 N CA -0.578 52.333 53.050 -0.232 0.000 0.821 207 N CB 2.587 40.811 38.487 -0.438 0.000 1.337 207 N HN 0.545 nan 8.380 nan 0.000 0.482 208 I N -2.211 118.113 120.570 -0.410 0.000 2.846 208 I HA 0.721 4.877 4.170 -0.024 0.000 0.307 208 I C -1.369 174.217 176.117 -0.884 0.000 1.053 208 I CA -0.906 60.107 61.300 -0.479 0.000 1.050 208 I CB 1.637 39.561 38.000 -0.126 0.000 1.239 208 I HN 0.177 nan 8.210 nan 0.000 0.439 209 F N 5.591 125.534 119.950 -0.012 0.000 2.539 209 F HA 0.660 5.171 4.527 -0.026 0.000 0.328 209 F C -0.148 175.716 175.800 0.107 0.000 1.148 209 F CA -0.667 57.353 58.000 0.034 0.000 0.940 209 F CB 1.739 40.764 39.000 0.040 0.000 1.194 209 F HN 0.463 nan 8.300 nan 0.000 0.438 210 I N 1.241 121.930 120.570 0.199 0.000 2.969 210 I HA 0.871 5.027 4.170 -0.024 0.000 0.307 210 I C -1.740 174.459 176.117 0.136 0.000 1.149 210 I CA -1.277 60.060 61.300 0.062 0.000 1.008 210 I CB 2.867 40.658 38.000 -0.350 0.000 1.232 210 I HN 0.624 nan 8.210 nan 0.000 0.435 211 Y N 0.698 121.003 120.300 0.008 0.000 2.656 211 Y HA 0.615 5.151 4.550 -0.023 0.000 0.334 211 Y C -1.664 174.291 175.900 0.092 0.000 1.179 211 Y CA -1.030 57.065 58.100 -0.008 0.000 1.050 211 Y CB 1.094 39.408 38.460 -0.243 0.000 1.308 211 Y HN 0.782 nan 8.280 nan 0.000 0.456 212 H N 1.903 121.180 119.070 0.345 0.000 2.622 212 H HA 0.258 4.799 4.556 -0.025 0.000 0.363 212 H C 0.381 176.065 175.328 0.594 0.000 1.151 212 H CA 0.104 56.385 56.048 0.389 0.000 1.184 212 H CB 2.464 32.417 29.762 0.319 0.000 1.643 212 H HN 1.023 nan 8.280 nan 0.000 0.531 213 E N 2.097 122.553 120.200 0.426 0.000 2.130 213 E HA -0.205 4.131 4.350 -0.024 0.000 0.196 213 E C -0.170 176.822 176.600 0.655 0.000 0.998 213 E CA 1.273 57.958 56.400 0.476 0.000 0.806 213 E CB 0.170 30.034 29.700 0.272 0.000 0.738 213 E HN 0.436 nan 8.360 nan 0.000 0.459 214 D N -0.421 120.467 120.400 0.813 0.000 2.280 214 D HA 0.216 4.842 4.640 -0.024 0.000 0.243 214 D C 1.104 177.529 176.300 0.208 0.000 1.129 214 D CA 0.239 54.515 54.000 0.459 0.000 0.848 214 D CB 1.340 42.332 40.800 0.320 0.000 1.107 214 D HN 0.146 nan 8.370 nan 0.000 0.471 215 G N 3.874 112.650 108.800 -0.039 0.000 2.440 215 G HA2 -0.335 3.611 3.960 -0.024 0.000 0.218 215 G HA3 -0.335 3.611 3.960 -0.024 0.000 0.218 215 G C 1.385 176.226 174.900 -0.098 0.000 1.154 215 G CA 0.728 45.608 45.100 -0.366 0.000 0.767 215 G HN 0.550 nan 8.290 nan 0.000 0.552 216 K N 0.163 120.561 120.400 -0.002 0.000 2.057 216 K HA -0.098 4.208 4.320 -0.024 0.000 0.206 216 K C 2.329 178.963 176.600 0.056 0.000 1.050 216 K CA 1.315 57.630 56.287 0.046 0.000 0.935 216 K CB -0.070 32.461 32.500 0.052 0.000 0.715 216 K HN 0.144 nan 8.250 nan 0.000 0.439 217 E N 0.905 121.099 120.200 -0.010 0.000 2.072 217 E HA -0.176 4.160 4.350 -0.024 0.000 0.191 217 E C 2.000 178.698 176.600 0.163 0.000 0.985 217 E CA 0.798 57.152 56.400 -0.075 0.000 0.801 217 E CB -0.285 29.084 29.700 -0.551 0.000 0.750 217 E HN 0.317 nan 8.360 nan 0.000 0.452 218 I N 0.459 121.167 120.570 0.232 0.000 2.315 218 I HA -0.186 3.970 4.170 -0.024 0.000 0.248 218 I C 2.130 178.522 176.117 0.458 0.000 1.117 218 I CA 0.763 62.306 61.300 0.404 0.000 1.404 218 I CB -0.005 38.242 38.000 0.412 0.000 1.071 218 I HN -0.149 nan 8.210 nan 0.000 0.419 219 V N 0.448 120.559 119.914 0.330 0.000 2.548 219 V HA -0.217 3.889 4.120 -0.024 0.000 0.249 219 V C 2.046 178.321 176.094 0.301 0.000 1.055 219 V CA 1.778 64.292 62.300 0.357 0.000 1.065 219 V CB -0.804 31.131 31.823 0.187 0.000 0.681 219 V HN 0.365 nan 8.190 nan 0.000 0.462 220 D N -0.922 119.616 120.400 0.230 0.000 2.144 220 D HA -0.184 4.442 4.640 -0.024 0.000 0.199 220 D C 1.881 178.268 176.300 0.144 0.000 0.984 220 D CA 1.211 55.325 54.000 0.191 0.000 0.834 220 D CB -0.217 40.655 40.800 0.120 0.000 0.955 220 D HN 0.574 nan 8.370 nan 0.000 0.465 221 W N 0.130 121.515 121.300 0.142 0.000 2.358 221 W HA -0.166 4.484 4.660 -0.017 0.000 0.303 221 W C 2.170 178.747 176.519 0.097 0.000 1.208 221 W CA 0.334 57.730 57.345 0.085 0.000 1.274 221 W CB -0.494 28.983 29.460 0.029 0.000 1.138 221 W HN -0.072 nan 8.180 nan 0.000 0.515 222 F N 1.677 121.757 119.950 0.216 0.000 2.102 222 F HA -0.222 4.289 4.527 -0.026 0.000 0.298 222 F C 2.051 177.863 175.800 0.021 0.000 1.105 222 F CA 1.839 59.881 58.000 0.071 0.000 1.239 222 F CB -0.987 38.101 39.000 0.147 0.000 0.991 222 F HN -0.203 nan 8.300 nan 0.000 0.474 223 N N 0.649 119.264 118.700 -0.140 0.000 2.244 223 N HA -0.090 4.635 4.740 -0.024 0.000 0.183 223 N C 1.995 177.449 175.510 -0.093 0.000 1.016 223 N CA 1.163 54.032 53.050 -0.301 0.000 0.866 223 N CB -0.505 37.669 38.487 -0.521 0.000 0.980 223 N HN 0.420 nan 8.380 nan 0.000 0.430 224 A N 1.394 124.225 122.820 0.018 0.000 1.902 224 A HA -0.049 4.257 4.320 -0.024 0.000 0.217 224 A C 2.378 179.903 177.584 -0.099 0.000 1.181 224 A CA 0.835 52.863 52.037 -0.015 0.000 0.623 224 A CB -0.663 18.330 19.000 -0.011 0.000 0.818 224 A HN 0.174 nan 8.150 nan 0.000 0.443 225 L N -1.078 120.120 121.223 -0.041 0.000 2.046 225 L HA -0.184 4.141 4.340 -0.024 0.000 0.208 225 L C 2.880 179.664 176.870 -0.143 0.000 1.077 225 L CA 1.396 56.210 54.840 -0.042 0.000 0.747 225 L CB -0.421 41.653 42.059 0.024 0.000 0.896 225 L HN 0.359 nan 8.230 nan 0.000 0.432 226 R N -0.216 120.130 120.500 -0.256 0.000 2.081 226 R HA -0.136 4.190 4.340 -0.024 0.000 0.235 226 R C 2.432 178.556 176.300 -0.292 0.000 1.131 226 R CA 1.269 57.220 56.100 -0.248 0.000 0.960 226 R CB -0.526 29.584 30.300 -0.318 0.000 0.856 226 R HN 0.348 nan 8.270 nan 0.000 0.436 227 A N 1.378 123.821 122.820 -0.628 0.000 1.908 227 A HA -0.150 4.155 4.320 -0.024 0.000 0.218 227 A C 2.380 179.574 177.584 -0.651 0.000 1.181 227 A CA 1.812 53.142 52.037 -1.178 0.000 0.627 227 A CB -0.646 17.522 19.000 -1.387 0.000 0.818 227 A HN 0.408 nan 8.150 nan 0.000 0.445 228 A N -0.661 121.976 122.820 -0.304 0.000 1.898 228 A HA -0.113 4.193 4.320 -0.024 0.000 0.216 228 A C 2.223 179.815 177.584 0.014 0.000 1.181 228 A CA 1.298 53.287 52.037 -0.081 0.000 0.620 228 A CB -0.445 18.542 19.000 -0.022 0.000 0.819 228 A HN 0.399 nan 8.150 nan 0.000 0.442 229 R N -1.477 119.032 120.500 0.015 0.000 2.091 229 R HA -0.146 4.180 4.340 -0.024 0.000 0.238 229 R C 1.922 178.360 176.300 0.230 0.000 1.136 229 R CA 1.582 57.773 56.100 0.152 0.000 0.959 229 R CB -1.021 29.344 30.300 0.109 0.000 0.856 229 R HN 0.633 nan 8.270 nan 0.000 0.437 230 F N 0.998 120.911 119.950 -0.061 0.000 2.146 230 F HA -0.151 4.361 4.527 -0.025 0.000 0.298 230 F C 2.081 177.915 175.800 0.057 0.000 1.096 230 F CA 1.577 59.559 58.000 -0.030 0.000 1.275 230 F CB -0.432 38.517 39.000 -0.086 0.000 1.008 230 F HN 0.134 nan 8.300 nan 0.000 0.480 231 H N -2.646 116.440 119.070 0.026 0.000 2.423 231 H HA -0.163 4.378 4.556 -0.024 0.000 0.297 231 H C 1.933 177.229 175.328 -0.053 0.000 1.075 231 H CA 1.288 57.286 56.048 -0.084 0.000 1.342 231 H CB -0.364 29.406 29.762 0.014 0.000 1.395 231 H HN 0.442 nan 8.280 nan 0.000 0.530 232 Y N 1.547 121.878 120.300 0.052 0.000 2.145 232 Y HA -0.195 4.344 4.550 -0.019 0.000 0.286 232 Y C 1.980 177.884 175.900 0.006 0.000 1.145 232 Y CA 1.238 59.347 58.100 0.014 0.000 1.148 232 Y CB -0.586 37.878 38.460 0.007 0.000 0.981 232 Y HN 0.054 nan 8.280 nan 0.000 0.507 233 L N 0.240 121.227 121.223 -0.394 0.000 2.093 233 L HA -0.218 4.108 4.340 -0.024 0.000 0.208 233 L C 2.624 179.391 176.870 -0.172 0.000 1.085 233 L CA 1.440 56.077 54.840 -0.338 0.000 0.755 233 L CB -0.633 41.433 42.059 0.011 0.000 0.904 233 L HN 0.306 nan 8.230 nan 0.000 0.435 234 Q N -0.583 119.072 119.800 -0.241 0.000 2.135 234 Q HA -0.199 4.126 4.340 -0.024 0.000 0.204 234 Q C 2.318 178.225 176.000 -0.155 0.000 0.981 234 Q CA 1.635 57.306 55.803 -0.221 0.000 0.856 234 Q CB -0.148 28.393 28.738 -0.327 0.000 0.902 234 Q HN 0.395 nan 8.270 nan 0.000 0.425 235 V N 0.429 120.233 119.914 -0.184 0.000 2.379 235 V HA -0.192 3.914 4.120 -0.024 0.000 0.245 235 V C 2.159 178.115 176.094 -0.231 0.000 1.044 235 V CA 1.681 63.886 62.300 -0.159 0.000 1.036 235 V CB -0.782 30.977 31.823 -0.106 0.000 0.664 235 V HN 0.353 nan 8.190 nan 0.000 0.453 236 A N -1.186 121.392 122.820 -0.403 0.000 2.014 236 A HA 0.040 4.346 4.320 -0.024 0.000 0.218 236 A C 1.259 178.390 177.584 -0.756 0.000 1.163 236 A CA 1.089 52.746 52.037 -0.632 0.000 0.652 236 A CB -0.336 18.069 19.000 -0.992 0.000 0.808 236 A HN 0.523 nan 8.150 nan 0.000 0.449 237 F N 0.728 120.574 119.950 -0.173 0.000 2.542 237 F HA 0.274 4.786 4.527 -0.025 0.000 0.323 237 F C -2.376 173.373 175.800 -0.085 0.000 1.411 237 F CA -2.335 55.600 58.000 -0.108 0.000 1.124 237 F CB 1.032 39.972 39.000 -0.100 0.000 1.331 237 F HN 0.015 nan 8.300 nan 0.000 0.560 238 P HA 0.106 nan 4.420 nan 0.000 0.265 238 P C 0.944 178.271 177.300 0.045 0.000 1.193 238 P CA 1.088 64.198 63.100 0.015 0.000 0.765 238 P CB 1.147 32.838 31.700 -0.014 0.000 0.823 239 G N 1.624 110.444 108.800 0.033 0.000 2.176 239 G HA2 -0.178 3.768 3.960 -0.024 0.000 0.253 239 G HA3 -0.178 3.768 3.960 -0.024 0.000 0.253 239 G C 0.375 175.299 174.900 0.041 0.000 0.979 239 G CA 0.081 45.202 45.100 0.035 0.000 0.641 239 G HN 0.898 nan 8.290 nan 0.000 0.530 240 A N 0.644 123.497 122.820 0.054 0.000 2.401 240 A HA 0.708 5.013 4.320 -0.024 0.000 0.259 240 A C 1.027 178.635 177.584 0.040 0.000 1.103 240 A CA 0.994 53.054 52.037 0.038 0.000 0.789 240 A CB 0.368 19.386 19.000 0.030 0.000 1.035 240 A HN 1.977 nan 8.150 nan 0.000 0.491 241 S N 1.817 117.542 115.700 0.041 0.000 2.614 241 S HA 0.156 4.611 4.470 -0.024 0.000 0.265 241 S C 0.416 175.081 174.600 0.107 0.000 1.303 241 S CA 0.070 58.308 58.200 0.064 0.000 1.000 241 S CB 0.600 63.828 63.200 0.047 0.000 0.935 241 S HN 0.614 nan 8.310 nan 0.000 0.551 242 D N 1.589 122.084 120.400 0.158 0.000 2.116 242 D HA -0.092 4.533 4.640 -0.024 0.000 0.193 242 D C 2.200 178.597 176.300 0.162 0.000 0.998 242 D CA 2.078 56.232 54.000 0.257 0.000 0.836 242 D CB -0.873 40.054 40.800 0.212 0.000 0.951 242 D HN 0.733 nan 8.370 nan 0.000 0.449 243 A N 0.795 123.664 122.820 0.081 0.000 1.972 243 A HA -0.190 4.116 4.320 -0.024 0.000 0.219 243 A C 1.798 179.401 177.584 0.032 0.000 1.169 243 A CA 1.641 53.701 52.037 0.039 0.000 0.635 243 A CB -0.374 18.637 19.000 0.018 0.000 0.810 243 A HN 0.058 nan 8.150 nan 0.000 0.446 244 D N 0.055 120.474 120.400 0.031 0.000 2.123 244 D HA -0.128 4.498 4.640 -0.024 0.000 0.196 244 D C 1.900 178.195 176.300 -0.008 0.000 0.992 244 D CA 1.313 55.309 54.000 -0.007 0.000 0.833 244 D CB -0.180 40.602 40.800 -0.031 0.000 0.954 244 D HN 0.502 nan 8.370 nan 0.000 0.455 245 L N -0.163 121.098 121.223 0.063 0.000 2.253 245 L HA -0.007 4.319 4.340 -0.024 0.000 0.205 245 L C 2.529 179.488 176.870 0.148 0.000 1.078 245 L CA 0.148 55.053 54.840 0.109 0.000 0.805 245 L CB -0.255 41.939 42.059 0.225 0.000 0.963 245 L HN -0.137 nan 8.230 nan 0.000 0.459 246 V N 0.965 120.962 119.914 0.139 0.000 2.324 246 V HA -0.182 3.924 4.120 -0.024 0.000 0.250 246 V C -0.330 175.794 176.094 0.050 0.000 1.060 246 V CA 2.073 64.413 62.300 0.066 0.000 1.042 246 V CB -1.403 30.405 31.823 -0.024 0.000 0.650 246 V HN 0.335 nan 8.190 nan 0.000 0.450 247 P HA -0.084 nan 4.420 nan 0.000 0.230 247 P C 1.157 178.485 177.300 0.047 0.000 1.158 247 P CA 1.124 64.247 63.100 0.037 0.000 0.769 247 P CB -0.077 31.634 31.700 0.019 0.000 0.807 248 K N -1.129 119.305 120.400 0.056 0.000 2.404 248 K HA 0.171 4.477 4.320 -0.024 0.000 0.194 248 K C 1.652 178.310 176.600 0.097 0.000 1.023 248 K CA 0.084 56.413 56.287 0.069 0.000 1.094 248 K CB -0.124 32.410 32.500 0.058 0.000 0.841 248 K HN 0.161 nan 8.250 nan 0.000 0.523 249 L N 0.891 122.168 121.223 0.091 0.000 2.005 249 L HA -0.097 4.229 4.340 -0.024 0.000 0.207 249 L C 0.935 177.834 176.870 0.048 0.000 1.072 249 L CA 0.931 55.821 54.840 0.083 0.000 0.744 249 L CB -0.379 41.708 42.059 0.047 0.000 0.895 249 L HN 0.136 nan 8.230 nan 0.000 0.433 250 S N -1.003 114.716 115.700 0.033 0.000 2.564 250 S HA 0.686 5.142 4.470 -0.024 0.000 0.274 250 S C -0.659 173.944 174.600 0.005 0.000 1.124 250 S CA -0.992 57.223 58.200 0.025 0.000 0.869 250 S CB 2.616 65.848 63.200 0.054 0.000 1.105 250 S HN 0.131 nan 8.310 nan 0.000 0.472 251 R N 1.165 121.630 120.500 -0.060 0.000 2.483 251 R HA 0.454 4.780 4.340 -0.024 0.000 0.303 251 R C -1.078 175.048 176.300 -0.290 0.000 0.987 251 R CA -0.739 55.294 56.100 -0.110 0.000 0.881 251 R CB 1.105 31.364 30.300 -0.069 0.000 1.177 251 R HN 0.554 nan 8.270 nan 0.000 0.451 252 N N 1.897 120.472 118.700 -0.210 0.000 2.441 252 N HA 0.005 4.730 4.740 -0.024 0.000 0.251 252 N C -0.594 174.757 175.510 -0.266 0.000 1.242 252 N CA 0.446 53.341 53.050 -0.258 0.000 0.898 252 N CB 0.464 38.896 38.487 -0.091 0.000 1.100 252 N HN 0.365 nan 8.380 nan 0.000 0.443 253 Y N 1.264 121.591 120.300 0.046 0.000 2.359 253 Y HA 0.049 4.584 4.550 -0.025 0.000 0.330 253 Y C 1.893 177.787 175.900 -0.010 0.000 1.143 253 Y CA -0.567 57.560 58.100 0.045 0.000 1.318 253 Y CB 0.675 39.183 38.460 0.080 0.000 1.234 253 Y HN 0.368 nan 8.280 nan 0.000 0.522 254 L N 1.847 123.146 121.223 0.128 0.000 2.042 254 L HA -0.125 4.201 4.340 -0.024 0.000 0.210 254 L C 0.742 177.538 176.870 -0.124 0.000 1.076 254 L CA 1.563 56.400 54.840 -0.006 0.000 0.749 254 L CB -0.189 41.865 42.059 -0.009 0.000 0.893 254 L HN 0.570 nan 8.230 nan 0.000 0.432 255 K N -0.419 119.884 120.400 -0.162 0.000 2.572 255 K HA 0.336 4.642 4.320 -0.024 0.000 0.263 255 K C -1.503 174.880 176.600 -0.362 0.000 0.932 255 K CA -0.481 55.537 56.287 -0.448 0.000 0.838 255 K CB 2.008 33.898 32.500 -1.017 0.000 1.366 255 K HN -0.102 nan 8.250 nan 0.000 0.425 256 E N 0.956 120.931 120.200 -0.376 0.000 2.340 256 E HA 0.684 5.019 4.350 -0.024 0.000 0.273 256 E C -0.817 175.424 176.600 -0.599 0.000 0.891 256 E CA -1.207 54.994 56.400 -0.333 0.000 0.757 256 E CB 2.266 31.929 29.700 -0.061 0.000 1.231 256 E HN 0.836 nan 8.360 nan 0.000 0.439 257 G N 0.790 108.990 108.800 -1.000 0.000 2.321 257 G HA2 0.120 4.066 3.960 -0.024 0.000 0.298 257 G HA3 0.120 4.066 3.960 -0.024 0.000 0.298 257 G C -1.912 172.690 174.900 -0.497 0.000 1.385 257 G CA -1.029 43.484 45.100 -0.978 0.000 0.856 257 G HN 0.360 nan 8.290 nan 0.000 0.584 258 Y N 0.292 120.631 120.300 0.065 0.000 2.377 258 Y HA 0.638 5.173 4.550 -0.025 0.000 0.330 258 Y C 1.253 177.422 175.900 0.448 0.000 1.108 258 Y CA 0.306 58.646 58.100 0.400 0.000 1.308 258 Y CB 1.025 39.816 38.460 0.552 0.000 1.216 258 Y HN 0.354 nan 8.280 nan 0.000 0.518 259 M N 2.297 122.279 119.600 0.636 0.000 2.575 259 M HA 0.312 4.777 4.480 -0.024 0.000 0.284 259 M C -1.150 175.426 176.300 0.459 0.000 1.253 259 M CA -0.823 54.724 55.300 0.411 0.000 0.861 259 M CB 2.850 35.217 32.600 -0.387 0.000 1.733 259 M HN 0.557 nan 8.290 nan 0.000 0.462 260 E N 1.130 121.527 120.200 0.328 0.000 2.231 260 E HA 0.601 4.937 4.350 -0.024 0.000 0.277 260 E C -0.465 176.345 176.600 0.350 0.000 0.999 260 E CA -0.458 56.090 56.400 0.246 0.000 0.827 260 E CB 1.528 31.283 29.700 0.092 0.000 1.101 260 E HN 0.547 nan 8.360 nan 0.000 0.393 261 K N 0.847 121.404 120.400 0.262 0.000 2.371 261 K HA 0.688 4.994 4.320 -0.024 0.000 0.251 261 K C -0.006 176.456 176.600 -0.229 0.000 0.934 261 K CA -0.181 56.131 56.287 0.042 0.000 0.798 261 K CB 1.164 33.698 32.500 0.056 0.000 1.204 261 K HN 0.657 nan 8.250 nan 0.000 0.427 270 F N 0.914 120.847 119.950 -0.029 0.000 2.421 270 F HA 0.717 5.230 4.527 -0.024 0.000 0.337 270 F C 1.054 176.809 175.800 -0.074 0.000 1.105 270 F CA -0.489 57.480 58.000 -0.051 0.000 1.049 270 F CB 2.044 41.014 39.000 -0.050 0.000 1.139 270 F HN 0.449 nan 8.300 nan 0.000 0.479 271 R N 2.162 122.719 120.500 0.096 0.000 2.621 271 R HA 0.404 4.730 4.340 -0.024 0.000 0.284 271 R C -1.299 175.030 176.300 0.049 0.000 0.998 271 R CA -1.183 54.936 56.100 0.032 0.000 0.895 271 R CB 1.883 32.194 30.300 0.019 0.000 1.195 271 R HN 0.507 nan 8.270 nan 0.000 0.450 272 K N 2.834 123.229 120.400 -0.008 0.000 2.379 272 K HA 0.137 4.443 4.320 -0.024 0.000 0.284 272 K C -0.667 176.075 176.600 0.238 0.000 1.044 272 K CA -0.116 56.208 56.287 0.061 0.000 0.974 272 K CB 0.555 33.006 32.500 -0.083 0.000 0.962 272 K HN 0.530 nan 8.250 nan 0.000 0.474 273 R N 3.141 123.880 120.500 0.399 0.000 2.836 273 R HA 0.262 4.588 4.340 -0.024 0.000 0.269 273 R C -1.046 175.553 176.300 0.499 0.000 1.010 273 R CA -0.716 55.586 56.100 0.337 0.000 0.930 273 R CB 1.057 31.317 30.300 -0.066 0.000 1.218 273 R HN 0.741 nan 8.270 nan 0.000 0.473 274 W N 3.404 124.788 121.300 0.140 0.000 2.335 274 W HA 0.376 5.022 4.660 -0.024 0.000 0.307 274 W C -1.492 175.075 176.519 0.079 0.000 1.117 274 W CA -0.472 56.877 57.345 0.006 0.000 1.228 274 W CB 0.430 29.779 29.460 -0.185 0.000 1.240 274 W HN 0.358 nan 8.180 nan 0.000 0.468 275 F N 3.128 122.926 119.950 -0.253 0.000 2.425 275 F HA 0.417 4.933 4.527 -0.018 0.000 0.331 275 F C 0.426 176.181 175.800 -0.075 0.000 1.085 275 F CA -0.317 57.627 58.000 -0.094 0.000 1.028 275 F CB 2.059 40.872 39.000 -0.312 0.000 1.177 275 F HN -0.051 nan 8.300 nan 0.000 0.487 276 T N 3.365 118.110 114.554 0.318 0.000 2.949 276 T HA 0.299 4.635 4.350 -0.024 0.000 0.300 276 T C -0.786 174.075 174.700 0.268 0.000 0.988 276 T CA -0.493 61.741 62.100 0.223 0.000 0.993 276 T CB 1.076 70.041 68.868 0.162 0.000 0.984 276 T HN 0.481 nan 8.240 nan 0.000 0.442 277 M N 4.004 123.783 119.600 0.298 0.000 2.094 277 M HA 0.380 4.846 4.480 -0.024 0.000 0.348 277 M C -0.840 175.644 176.300 0.306 0.000 1.267 277 M CA -0.337 55.139 55.300 0.292 0.000 1.125 277 M CB 0.135 32.900 32.600 0.275 0.000 1.527 277 M HN 0.289 nan 8.290 nan 0.000 0.447 278 D N 4.262 124.846 120.400 0.306 0.000 2.460 278 D HA 0.247 4.872 4.640 -0.024 0.000 0.232 278 D C 0.257 176.680 176.300 0.206 0.000 1.079 278 D CA 0.382 54.596 54.000 0.356 0.000 0.864 278 D CB 0.528 41.586 40.800 0.430 0.000 1.048 278 D HN 0.856 nan 8.370 nan 0.000 0.523 279 D N 2.715 123.205 120.400 0.150 0.000 4.334 279 D HA -0.315 4.310 4.640 -0.024 0.000 0.183 279 D C 0.722 177.053 176.300 0.050 0.000 0.667 279 D CA 1.855 55.909 54.000 0.091 0.000 1.106 279 D CB -0.233 40.627 40.800 0.098 0.000 0.544 279 D HN 0.506 nan 8.370 nan 0.000 0.458 280 R N -0.254 120.266 120.500 0.034 0.000 2.362 280 R HA 0.270 4.596 4.340 -0.024 0.000 0.227 280 R C 0.335 176.564 176.300 -0.118 0.000 0.905 280 R CA -0.097 55.921 56.100 -0.137 0.000 1.067 280 R CB 0.452 30.636 30.300 -0.193 0.000 1.078 280 R HN 0.125 nan 8.270 nan 0.000 0.516 281 R N 1.510 122.054 120.500 0.074 0.000 2.215 281 R HA 0.204 4.530 4.340 -0.024 0.000 0.336 281 R C -1.096 175.279 176.300 0.124 0.000 0.996 281 R CA -0.529 55.645 56.100 0.124 0.000 0.847 281 R CB 1.047 31.446 30.300 0.164 0.000 1.127 281 R HN -0.120 nan 8.270 nan 0.000 0.465 282 L N 5.361 126.643 121.223 0.098 0.000 2.268 282 L HA 0.361 4.687 4.340 -0.024 0.000 0.289 282 L C -0.726 176.231 176.870 0.146 0.000 1.064 282 L CA 0.325 55.261 54.840 0.160 0.000 0.824 282 L CB 0.641 42.774 42.059 0.124 0.000 1.202 282 L HN 0.577 nan 8.230 nan 0.000 0.433 283 M N 5.466 125.130 119.600 0.106 0.000 2.423 283 M HA 0.458 4.923 4.480 -0.024 0.000 0.335 283 M C -1.053 175.089 176.300 -0.264 0.000 1.177 283 M CA -0.659 54.549 55.300 -0.154 0.000 1.038 283 M CB 1.633 34.120 32.600 -0.188 0.000 1.641 283 M HN 0.568 nan 8.290 nan 0.000 0.455 284 Y N -0.509 119.342 120.300 -0.749 0.000 2.576 284 Y HA 0.905 5.444 4.550 -0.018 0.000 0.346 284 Y C -1.754 173.498 175.900 -1.079 0.000 1.018 284 Y CA -1.510 56.012 58.100 -0.962 0.000 1.050 284 Y CB 1.232 38.881 38.460 -1.351 0.000 1.280 284 Y HN 0.528 nan 8.280 nan 0.000 0.474 285 F N -0.812 119.108 119.950 -0.050 0.000 2.664 285 F HA 0.683 5.190 4.527 -0.034 0.000 0.317 285 F C 0.963 176.785 175.800 0.037 0.000 1.108 285 F CA -0.798 57.165 58.000 -0.062 0.000 0.957 285 F CB 1.454 40.434 39.000 -0.033 0.000 1.365 285 F HN 0.691 nan 8.300 nan 0.000 0.475 286 K N -0.713 119.788 120.400 0.168 0.000 2.116 286 K HA 0.142 4.447 4.320 -0.024 0.000 0.203 286 K C 0.032 176.778 176.600 0.244 0.000 1.052 286 K CA 1.741 58.127 56.287 0.164 0.000 0.952 286 K CB -0.396 32.141 32.500 0.063 0.000 0.729 286 K HN 0.652 nan 8.250 nan 0.000 0.446 287 D N -2.785 117.694 120.400 0.132 0.000 2.583 287 D HA 0.252 4.878 4.640 -0.024 0.000 0.248 287 D C -2.337 173.732 176.300 -0.385 0.000 1.209 287 D CA -1.489 52.514 54.000 0.004 0.000 0.848 287 D CB 2.105 42.897 40.800 -0.013 0.000 1.431 287 D HN -0.211 nan 8.370 nan 0.000 0.436 288 P HA 0.014 nan 4.420 nan 0.000 0.219 288 P C 1.087 177.885 177.300 -0.837 0.000 1.146 288 P CA 0.933 63.161 63.100 -1.454 0.000 0.808 288 P CB 0.429 31.021 31.700 -1.848 0.000 0.779 289 L N -1.365 119.468 121.223 -0.650 0.000 2.741 289 L HA 0.211 4.537 4.340 -0.024 0.000 0.237 289 L C 0.686 177.400 176.870 -0.260 0.000 1.178 289 L CA -0.429 54.010 54.840 -0.667 0.000 0.973 289 L CB -0.474 41.176 42.059 -0.682 0.000 1.255 289 L HN -0.116 nan 8.230 nan 0.000 0.498 290 D N 0.858 121.114 120.400 -0.240 0.000 2.443 290 D HA 0.047 4.672 4.640 -0.024 0.000 0.239 290 D C 0.964 177.235 176.300 -0.047 0.000 1.136 290 D CA 0.344 54.242 54.000 -0.171 0.000 0.879 290 D CB 1.770 42.456 40.800 -0.190 0.000 1.195 290 D HN 0.178 nan 8.370 nan 0.000 0.443 291 A N 3.513 126.334 122.820 0.002 0.000 2.169 291 A HA 0.157 4.462 4.320 -0.024 0.000 0.212 291 A C 0.324 178.034 177.584 0.211 0.000 1.153 291 A CA 0.420 52.546 52.037 0.149 0.000 0.756 291 A CB -0.401 18.739 19.000 0.233 0.000 0.813 291 A HN 0.499 nan 8.150 nan 0.000 0.471 292 F N -3.906 116.123 119.950 0.132 0.000 2.608 292 F HA 0.764 5.295 4.527 0.006 0.000 0.309 292 F C -0.210 175.732 175.800 0.237 0.000 1.103 292 F CA -1.614 56.460 58.000 0.123 0.000 0.954 292 F CB 0.756 39.771 39.000 0.026 0.000 1.267 292 F HN 0.023 nan 8.300 nan 0.000 0.444 293 A N 2.330 125.302 122.820 0.254 0.000 2.488 293 A HA 0.486 4.792 4.320 -0.024 0.000 0.249 293 A C 0.921 178.377 177.584 -0.213 0.000 1.083 293 A CA -0.524 51.326 52.037 -0.311 0.000 0.768 293 A CB 0.319 19.090 19.000 -0.381 0.000 1.017 293 A HN 0.873 nan 8.150 nan 0.000 0.496 294 R N 1.555 121.757 120.500 -0.497 0.000 2.276 294 R HA 0.377 4.702 4.340 -0.024 0.000 0.196 294 R C 1.011 176.959 176.300 -0.587 0.000 0.961 294 R CA 0.578 56.488 56.100 -0.316 0.000 1.024 294 R CB -0.471 29.726 30.300 -0.172 0.000 0.940 294 R HN 1.697 nan 8.270 nan 0.000 0.480 295 G N -0.919 107.244 108.800 -1.060 0.000 2.320 295 G HA2 0.398 4.344 3.960 -0.024 0.000 0.296 295 G HA3 0.398 4.344 3.960 -0.024 0.000 0.296 295 G C -1.848 172.590 174.900 -0.771 0.000 1.306 295 G CA -0.325 44.256 45.100 -0.864 0.000 0.836 295 G HN 0.154 nan 8.290 nan 0.000 0.517 296 E N -1.299 118.741 120.200 -0.267 0.000 2.378 296 E HA 0.538 4.874 4.350 -0.024 0.000 0.283 296 E C -2.037 174.572 176.600 0.014 0.000 0.979 296 E CA -0.744 55.599 56.400 -0.094 0.000 0.795 296 E CB 2.468 32.104 29.700 -0.107 0.000 1.221 296 E HN 0.563 nan 8.360 nan 0.000 0.428 297 V N 4.100 124.021 119.914 0.012 0.000 2.604 297 V HA 0.475 4.580 4.120 -0.024 0.000 0.305 297 V C -0.684 175.440 176.094 0.050 0.000 1.043 297 V CA -0.734 61.513 62.300 -0.089 0.000 0.888 297 V CB 1.492 33.077 31.823 -0.397 0.000 0.995 297 V HN 0.653 nan 8.190 nan 0.000 0.429 298 F N 5.876 125.823 119.950 -0.005 0.000 2.385 298 F HA 0.683 5.195 4.527 -0.025 0.000 0.336 298 F C -0.188 175.579 175.800 -0.055 0.000 1.100 298 F CA -0.686 57.312 58.000 -0.004 0.000 1.116 298 F CB 0.938 39.959 39.000 0.035 0.000 1.166 298 F HN 0.320 nan 8.300 nan 0.000 0.511 299 I N 6.165 126.029 120.570 -1.176 0.000 2.466 299 I HA 0.341 4.496 4.170 -0.024 0.000 0.279 299 I C 0.444 175.599 176.117 -1.603 0.000 1.033 299 I CA -0.529 60.100 61.300 -1.118 0.000 1.123 299 I CB 0.946 38.629 38.000 -0.527 0.000 1.237 299 I HN 0.768 nan 8.210 nan 0.000 0.460 300 G N 3.689 111.223 108.800 -2.110 0.000 2.510 300 G HA2 0.432 4.378 3.960 -0.024 0.000 0.280 300 G HA3 0.432 4.378 3.960 -0.024 0.000 0.280 300 G C -0.003 174.593 174.900 -0.507 0.000 1.386 300 G CA -0.389 44.060 45.100 -1.084 0.000 1.047 300 G HN 0.590 nan 8.290 nan 0.000 0.527 301 S N -0.833 114.832 115.700 -0.058 0.000 2.592 301 S HA 0.170 4.626 4.470 -0.024 0.000 0.271 301 S C 1.476 176.192 174.600 0.193 0.000 1.326 301 S CA 0.084 58.323 58.200 0.065 0.000 1.024 301 S CB 1.661 64.911 63.200 0.083 0.000 0.921 301 S HN 0.852 nan 8.310 nan 0.000 0.527 302 K N 0.766 121.248 120.400 0.136 0.000 2.089 302 K HA -0.243 4.063 4.320 -0.024 0.000 0.210 302 K C 1.937 178.613 176.600 0.126 0.000 1.048 302 K CA 1.970 58.337 56.287 0.134 0.000 0.926 302 K CB -1.445 31.108 32.500 0.088 0.000 0.714 302 K HN 0.805 nan 8.250 nan 0.000 0.448 303 E N 1.440 121.708 120.200 0.112 0.000 2.338 303 E HA -0.044 4.292 4.350 -0.024 0.000 0.197 303 E C 1.718 178.387 176.600 0.115 0.000 1.007 303 E CA 1.423 57.880 56.400 0.095 0.000 0.849 303 E CB -0.392 29.355 29.700 0.078 0.000 0.774 303 E HN 0.508 nan 8.360 nan 0.000 0.506 304 S N -1.534 114.274 115.700 0.181 0.000 2.540 304 S HA 0.444 4.900 4.470 -0.024 0.000 0.218 304 S C 1.456 176.159 174.600 0.172 0.000 0.977 304 S CA 0.511 58.844 58.200 0.222 0.000 0.918 304 S CB 0.693 64.103 63.200 0.351 0.000 0.806 304 S HN 1.205 nan 8.310 nan 0.000 0.496 305 G N 0.762 109.631 108.800 0.115 0.000 2.143 305 G HA2 -0.207 3.739 3.960 -0.024 0.000 0.175 305 G HA3 -0.207 3.739 3.960 -0.024 0.000 0.175 305 G C -0.365 174.434 174.900 -0.168 0.000 1.004 305 G CA -0.644 44.428 45.100 -0.047 0.000 0.671 305 G HN 0.448 nan 8.290 nan 0.000 0.512 306 Y N 1.300 121.625 120.300 0.042 0.000 2.326 306 Y HA 0.627 5.163 4.550 -0.024 0.000 0.337 306 Y C 0.797 176.710 175.900 0.022 0.000 1.023 306 Y CA -0.130 57.988 58.100 0.029 0.000 1.143 306 Y CB 1.871 40.338 38.460 0.012 0.000 1.183 306 Y HN 0.067 nan 8.280 nan 0.000 0.485 307 T N 3.271 117.903 114.554 0.129 0.000 2.861 307 T HA 0.523 4.859 4.350 -0.024 0.000 0.287 307 T C -0.902 173.849 174.700 0.085 0.000 1.003 307 T CA -0.762 61.395 62.100 0.094 0.000 0.977 307 T CB 1.397 70.298 68.868 0.055 0.000 0.996 307 T HN 0.244 nan 8.240 nan 0.000 0.448 308 V N 4.448 124.414 119.914 0.086 0.000 2.370 308 V HA 0.539 4.645 4.120 -0.024 0.000 0.279 308 V C -0.355 175.782 176.094 0.071 0.000 1.029 308 V CA -0.708 61.640 62.300 0.080 0.000 0.870 308 V CB 0.766 32.665 31.823 0.126 0.000 0.984 308 V HN 0.675 nan 8.190 nan 0.000 0.451 309 L N 4.150 125.403 121.223 0.049 0.000 2.362 309 L HA 0.609 4.935 4.340 -0.024 0.000 0.271 309 L C -0.003 176.877 176.870 0.016 0.000 1.002 309 L CA -0.812 54.066 54.840 0.065 0.000 0.818 309 L CB 1.906 44.001 42.059 0.061 0.000 1.298 309 L HN 0.584 nan 8.230 nan 0.000 0.420 310 H N 1.128 120.214 119.070 0.026 0.000 2.615 310 H HA 0.348 4.890 4.556 -0.023 0.000 0.363 310 H C 0.551 175.855 175.328 -0.040 0.000 1.148 310 H CA 0.813 56.861 56.048 0.000 0.000 1.401 310 H CB 1.477 31.249 29.762 0.016 0.000 1.461 310 H HN 0.846 nan 8.280 nan 0.000 0.588 311 G N 1.258 110.055 108.800 -0.006 0.000 2.855 311 G HA2 -0.248 3.698 3.960 -0.024 0.000 0.352 311 G HA3 -0.248 3.698 3.960 -0.024 0.000 0.352 311 G C -0.867 173.877 174.900 -0.261 0.000 1.415 311 G CA -0.557 44.469 45.100 -0.123 0.000 0.871 311 G HN 0.450 nan 8.290 nan 0.000 0.543 312 F N 1.004 120.979 119.950 0.042 0.000 2.379 312 F HA 0.572 5.084 4.527 -0.025 0.000 0.332 312 F C -1.158 174.659 175.800 0.028 0.000 1.096 312 F CA -1.531 56.476 58.000 0.012 0.000 1.105 312 F CB 1.030 40.007 39.000 -0.038 0.000 1.189 312 F HN 0.352 nan 8.300 nan 0.000 0.515 313 P HA 0.203 nan 4.420 nan 0.000 0.272 313 P C -2.633 174.740 177.300 0.122 0.000 1.230 313 P CA -1.205 61.967 63.100 0.120 0.000 0.788 313 P CB -0.163 31.582 31.700 0.074 0.000 0.949 314 P HA 0.139 nan 4.420 nan 0.000 0.264 314 P C 0.302 177.636 177.300 0.056 0.000 1.183 314 P CA 1.475 64.616 63.100 0.067 0.000 0.763 314 P CB -0.535 31.194 31.700 0.047 0.000 0.807 315 S N 0.296 116.027 115.700 0.051 0.000 3.858 315 S HA -0.122 4.334 4.470 -0.024 0.000 0.356 315 S C 0.487 175.115 174.600 0.047 0.000 1.013 315 S CA 0.595 58.818 58.200 0.039 0.000 1.083 315 S CB -2.484 60.732 63.200 0.026 0.000 0.883 315 S HN 0.441 nan 8.310 nan 0.000 0.475 316 T N 2.084 116.676 114.554 0.063 0.000 2.799 316 T HA 0.579 4.914 4.350 -0.024 0.000 0.286 316 T C 0.155 174.896 174.700 0.068 0.000 0.973 316 T CA 0.056 62.202 62.100 0.078 0.000 1.035 316 T CB 1.147 70.069 68.868 0.090 0.000 0.932 316 T HN 0.787 nan 8.240 nan 0.000 0.469 317 Q N 1.441 121.304 119.800 0.105 0.000 2.356 317 Q HA 0.789 5.115 4.340 -0.024 0.000 0.270 317 Q C -0.294 175.808 176.000 0.170 0.000 1.058 317 Q CA -1.277 54.582 55.803 0.093 0.000 0.802 317 Q CB 2.319 31.089 28.738 0.053 0.000 1.303 317 Q HN 0.889 nan 8.270 nan 0.000 0.444 318 G N 0.784 109.652 108.800 0.114 0.000 2.326 318 G HA2 -0.002 3.943 3.960 -0.024 0.000 0.413 318 G HA3 -0.002 3.943 3.960 -0.024 0.000 0.413 318 G C -1.915 172.963 174.900 -0.037 0.000 1.444 318 G CA -1.072 44.108 45.100 0.134 0.000 1.002 318 G HN 0.870 nan 8.290 nan 0.000 0.649 319 H N 0.844 119.835 119.070 -0.132 0.000 2.819 319 H HA 0.637 5.178 4.556 -0.024 0.000 0.303 319 H C 0.696 175.853 175.328 -0.284 0.000 1.058 319 H CA 0.818 56.708 56.048 -0.263 0.000 1.471 319 H CB 0.024 29.699 29.762 -0.145 0.000 1.480 319 H HN 0.892 nan 8.280 nan 0.000 0.517 320 H N 1.237 119.903 119.070 -0.673 0.000 2.966 320 H HA 0.286 4.828 4.556 -0.024 0.000 0.330 320 H C -1.034 173.989 175.328 -0.508 0.000 1.292 320 H CA -1.234 54.361 56.048 -0.755 0.000 1.127 320 H CB 0.182 29.264 29.762 -1.134 0.000 1.863 320 H HN 0.359 nan 8.280 nan 0.000 0.543 321 W N 1.849 123.052 121.300 -0.161 0.000 2.170 321 W HA 0.136 4.781 4.660 -0.024 0.000 0.342 321 W C -1.600 174.970 176.519 0.085 0.000 1.294 321 W CA -1.863 55.451 57.345 -0.051 0.000 1.246 321 W CB -0.257 29.224 29.460 0.034 0.000 1.156 321 W HN 0.577 nan 8.180 nan 0.000 0.572 322 P HA -0.144 nan 4.420 nan 0.000 0.217 322 P C -0.266 177.033 177.300 -0.001 0.000 1.151 322 P CA 1.709 64.748 63.100 -0.101 0.000 0.828 322 P CB 0.192 31.545 31.700 -0.578 0.000 0.788 323 H N -0.062 119.191 119.070 0.305 0.000 2.661 323 H HA 0.526 5.067 4.556 -0.024 0.000 0.290 323 H C 0.910 176.219 175.328 -0.031 0.000 1.082 323 H CA -0.651 55.489 56.048 0.153 0.000 1.234 323 H CB 0.414 30.229 29.762 0.088 0.000 1.387 323 H HN 0.007 nan 8.280 nan 0.000 0.476 324 G N 2.719 111.298 108.800 -0.368 0.000 2.444 324 G HA2 0.498 4.444 3.960 -0.024 0.000 0.268 324 G HA3 0.498 4.444 3.960 -0.024 0.000 0.268 324 G C -0.439 174.171 174.900 -0.484 0.000 1.203 324 G CA -0.492 43.903 45.100 -1.174 0.000 0.835 324 G HN 0.583 nan 8.290 nan 0.000 0.543 325 I N 0.667 121.045 120.570 -0.320 0.000 2.533 325 I HA 0.303 4.459 4.170 -0.024 0.000 0.290 325 I C -0.397 175.728 176.117 0.014 0.000 1.056 325 I CA -0.629 60.627 61.300 -0.072 0.000 1.057 325 I CB 2.718 40.792 38.000 0.124 0.000 1.240 325 I HN 0.292 nan 8.210 nan 0.000 0.423 326 T N 6.523 121.076 114.554 -0.003 0.000 2.779 326 T HA 0.609 4.945 4.350 -0.024 0.000 0.280 326 T C -0.198 174.534 174.700 0.054 0.000 0.987 326 T CA -0.351 61.761 62.100 0.020 0.000 0.966 326 T CB 1.334 70.197 68.868 -0.008 0.000 0.933 326 T HN 0.280 nan 8.240 nan 0.000 0.442 327 I N 3.212 123.833 120.570 0.086 0.000 2.355 327 I HA 0.351 4.507 4.170 -0.024 0.000 0.288 327 I C -0.360 175.807 176.117 0.084 0.000 0.999 327 I CA -1.023 60.329 61.300 0.087 0.000 1.163 327 I CB 1.566 39.626 38.000 0.100 0.000 1.316 327 I HN 0.278 nan 8.210 nan 0.000 0.454 328 V N 5.389 125.327 119.914 0.040 0.000 2.432 328 V HA 0.381 4.487 4.120 -0.024 0.000 0.275 328 V C 0.562 176.613 176.094 -0.072 0.000 1.043 328 V CA -0.322 61.960 62.300 -0.030 0.000 0.925 328 V CB 1.347 33.147 31.823 -0.038 0.000 0.985 328 V HN 0.868 nan 8.190 nan 0.000 0.466 329 T N 2.470 116.924 114.554 -0.167 0.000 2.940 329 T HA 0.508 4.844 4.350 -0.024 0.000 0.288 329 T C -2.060 172.426 174.700 -0.356 0.000 1.045 329 T CA -2.185 59.660 62.100 -0.425 0.000 1.018 329 T CB 2.075 70.850 68.868 -0.155 0.000 1.151 329 T HN 0.351 nan 8.240 nan 0.000 0.529 330 P HA 0.108 nan 4.420 nan 0.000 0.221 330 P C 1.040 178.258 177.300 -0.137 0.000 1.145 330 P CA 1.731 64.701 63.100 -0.216 0.000 0.795 330 P CB -0.186 31.417 31.700 -0.162 0.000 0.775 331 D N -1.840 118.479 120.400 -0.134 0.000 2.469 331 D HA 0.156 4.782 4.640 -0.024 0.000 0.240 331 D C 1.055 177.272 176.300 -0.139 0.000 1.087 331 D CA 0.226 54.168 54.000 -0.096 0.000 0.876 331 D CB 0.310 41.084 40.800 -0.043 0.000 1.160 331 D HN 0.106 nan 8.370 nan 0.000 0.497 332 R N -1.470 118.909 120.500 -0.202 0.000 2.810 332 R HA 0.678 5.004 4.340 -0.024 0.000 0.266 332 R C -1.420 174.644 176.300 -0.394 0.000 1.061 332 R CA -0.719 55.175 56.100 -0.343 0.000 0.943 332 R CB 2.145 32.111 30.300 -0.558 0.000 1.237 332 R HN -0.004 nan 8.270 nan 0.000 0.459 333 K N 1.070 121.161 120.400 -0.515 0.000 2.378 333 K HA 0.487 4.792 4.320 -0.024 0.000 0.252 333 K C -1.666 174.546 176.600 -0.646 0.000 0.931 333 K CA -0.369 55.661 56.287 -0.427 0.000 0.794 333 K CB 1.226 33.583 32.500 -0.238 0.000 1.181 333 K HN 0.328 nan 8.250 nan 0.000 0.425 334 F N 3.019 122.870 119.950 -0.165 0.000 2.507 334 F HA 0.518 5.032 4.527 -0.023 0.000 0.328 334 F C 0.116 175.605 175.800 -0.518 0.000 1.136 334 F CA -0.946 56.845 58.000 -0.349 0.000 0.930 334 F CB 1.686 40.516 39.000 -0.283 0.000 1.166 334 F HN 0.229 nan 8.300 nan 0.000 0.436 335 L N 3.656 124.603 121.223 -0.460 0.000 2.307 335 L HA 0.884 5.210 4.340 -0.024 0.000 0.284 335 L C -1.489 175.010 176.870 -0.618 0.000 1.023 335 L CA -0.945 53.679 54.840 -0.360 0.000 0.810 335 L CB 0.693 42.725 42.059 -0.044 0.000 1.231 335 L HN 0.618 nan 8.230 nan 0.000 0.423 336 F N 1.950 121.920 119.950 0.034 0.000 2.576 336 F HA 0.848 5.360 4.527 -0.026 0.000 0.313 336 F C 0.377 176.181 175.800 0.006 0.000 1.078 336 F CA -1.026 56.966 58.000 -0.013 0.000 0.921 336 F CB 2.300 41.139 39.000 -0.268 0.000 1.232 336 F HN 0.799 nan 8.300 nan 0.000 0.459 337 A N 1.425 124.432 122.820 0.312 0.000 2.319 337 A HA 0.730 5.035 4.320 -0.024 0.000 0.310 337 A C -1.237 176.605 177.584 0.431 0.000 1.152 337 A CA -0.582 51.636 52.037 0.302 0.000 0.783 337 A CB 0.477 19.603 19.000 0.211 0.000 1.184 337 A HN 0.870 nan 8.150 nan 0.000 0.474 338 C N 1.289 120.802 119.300 0.355 0.000 2.391 338 C HA 0.422 4.868 4.460 -0.024 0.000 0.339 338 C C 1.826 176.937 174.990 0.201 0.000 1.205 338 C CA -0.269 58.926 59.018 0.296 0.000 1.937 338 C CB 1.092 28.938 27.740 0.177 0.000 2.341 338 C HN 1.111 nan 8.230 nan 0.000 0.516 339 E N 0.801 120.788 120.200 -0.354 0.000 2.106 339 E HA -0.106 4.230 4.350 -0.024 0.000 0.192 339 E C 0.818 177.322 176.600 -0.159 0.000 0.984 339 E CA 1.358 57.216 56.400 -0.903 0.000 0.806 339 E CB 0.331 29.151 29.700 -1.467 0.000 0.750 339 E HN 0.905 nan 8.360 nan 0.000 0.458 340 T N -3.713 110.826 114.554 -0.024 0.000 2.887 340 T HA 0.288 4.623 4.350 -0.024 0.000 0.292 340 T C 0.495 174.959 174.700 -0.394 0.000 1.087 340 T CA -0.819 61.235 62.100 -0.076 0.000 1.009 340 T CB 1.519 70.312 68.868 -0.124 0.000 1.203 340 T HN -0.045 nan 8.240 nan 0.000 0.518 341 E N 0.354 120.166 120.200 -0.647 0.000 2.112 341 E HA -0.068 4.268 4.350 -0.024 0.000 0.190 341 E C 2.226 178.679 176.600 -0.244 0.000 0.979 341 E CA 1.247 57.292 56.400 -0.592 0.000 0.814 341 E CB -0.008 29.436 29.700 -0.428 0.000 0.762 341 E HN 0.762 nan 8.360 nan 0.000 0.460 342 S N 1.078 116.668 115.700 -0.182 0.000 2.406 342 S HA -0.139 4.316 4.470 -0.024 0.000 0.228 342 S C 1.469 175.999 174.600 -0.118 0.000 1.020 342 S CA 0.925 59.051 58.200 -0.124 0.000 0.965 342 S CB -0.098 63.039 63.200 -0.104 0.000 0.798 342 S HN 0.083 nan 8.310 nan 0.000 0.488 343 D N 1.671 122.011 120.400 -0.100 0.000 2.084 343 D HA -0.128 4.498 4.640 -0.024 0.000 0.194 343 D C 2.123 178.450 176.300 0.044 0.000 0.990 343 D CA 1.362 55.346 54.000 -0.027 0.000 0.826 343 D CB -0.526 40.298 40.800 0.041 0.000 0.971 343 D HN 0.565 nan 8.370 nan 0.000 0.453 344 Q N 0.284 120.093 119.800 0.014 0.000 2.050 344 Q HA -0.230 4.096 4.340 -0.024 0.000 0.202 344 Q C 2.407 178.399 176.000 -0.013 0.000 0.980 344 Q CA 2.262 58.087 55.803 0.036 0.000 0.840 344 Q CB 0.058 28.809 28.738 0.022 0.000 0.898 344 Q HN 0.203 nan 8.270 nan 0.000 0.424 345 R N 1.071 121.547 120.500 -0.039 0.000 2.073 345 R HA -0.177 4.149 4.340 -0.024 0.000 0.234 345 R C 1.837 178.074 176.300 -0.104 0.000 1.134 345 R CA 1.832 57.913 56.100 -0.033 0.000 0.952 345 R CB -1.398 28.879 30.300 -0.039 0.000 0.850 345 R HN 0.572 nan 8.270 nan 0.000 0.433 346 E N -0.979 119.121 120.200 -0.167 0.000 2.058 346 E HA -0.223 4.113 4.350 -0.024 0.000 0.194 346 E C 2.035 178.379 176.600 -0.427 0.000 0.997 346 E CA 1.543 57.762 56.400 -0.301 0.000 0.801 346 E CB -0.220 29.247 29.700 -0.388 0.000 0.746 346 E HN 0.811 nan 8.360 nan 0.000 0.450 347 W N 0.224 121.285 121.300 -0.399 0.000 2.388 347 W HA -0.135 4.510 4.660 -0.026 0.000 0.294 347 W C 2.282 178.277 176.519 -0.874 0.000 1.212 347 W CA 0.308 57.214 57.345 -0.732 0.000 1.271 347 W CB -0.262 28.759 29.460 -0.732 0.000 1.126 347 W HN -0.090 nan 8.180 nan 0.000 0.535 348 V N 0.546 120.317 119.914 -0.238 0.000 2.343 348 V HA -0.327 3.779 4.120 -0.024 0.000 0.247 348 V C 2.280 178.319 176.094 -0.092 0.000 1.051 348 V CA 2.061 64.279 62.300 -0.136 0.000 1.036 348 V CB -1.415 30.309 31.823 -0.164 0.000 0.654 348 V HN 0.241 nan 8.190 nan 0.000 0.451 349 A N -0.315 122.425 122.820 -0.134 0.000 1.930 349 A HA -0.015 4.291 4.320 -0.024 0.000 0.217 349 A C 2.393 179.912 177.584 -0.108 0.000 1.175 349 A CA 1.812 53.792 52.037 -0.094 0.000 0.627 349 A CB -0.641 18.296 19.000 -0.106 0.000 0.815 349 A HN 0.550 nan 8.150 nan 0.000 0.443 350 A N -0.901 121.786 122.820 -0.221 0.000 1.898 350 A HA 0.012 4.317 4.320 -0.024 0.000 0.216 350 A C 2.043 179.620 177.584 -0.011 0.000 1.181 350 A CA 1.250 53.176 52.037 -0.184 0.000 0.620 350 A CB -0.788 18.009 19.000 -0.337 0.000 0.819 350 A HN 0.538 nan 8.150 nan 0.000 0.442 351 F N -0.474 119.473 119.950 -0.005 0.000 2.171 351 F HA -0.197 4.314 4.527 -0.025 0.000 0.300 351 F C 2.871 178.652 175.800 -0.031 0.000 1.090 351 F CA 0.889 58.875 58.000 -0.023 0.000 1.293 351 F CB -0.037 38.946 39.000 -0.028 0.000 1.013 351 F HN 0.216 nan 8.300 nan 0.000 0.486 352 Q N 0.846 120.742 119.800 0.161 0.000 2.230 352 Q HA -0.145 4.180 4.340 -0.024 0.000 0.202 352 Q C 2.514 178.545 176.000 0.050 0.000 0.963 352 Q CA 1.540 57.397 55.803 0.091 0.000 0.866 352 Q CB -0.351 28.426 28.738 0.065 0.000 0.931 352 Q HN 0.508 nan 8.270 nan 0.000 0.452 353 K N 0.540 120.960 120.400 0.034 0.000 2.097 353 K HA 0.030 4.336 4.320 -0.024 0.000 0.206 353 K C 2.003 178.609 176.600 0.009 0.000 1.049 353 K CA 1.424 57.718 56.287 0.012 0.000 0.933 353 K CB -0.744 31.753 32.500 -0.004 0.000 0.717 353 K HN 0.306 nan 8.250 nan 0.000 0.442 354 A N 0.347 123.173 122.820 0.010 0.000 1.930 354 A HA 0.141 4.447 4.320 -0.024 0.000 0.215 354 A C 2.554 180.104 177.584 -0.058 0.000 1.176 354 A CA 1.384 53.395 52.037 -0.044 0.000 0.632 354 A CB -0.255 18.690 19.000 -0.092 0.000 0.819 354 A HN 0.247 nan 8.150 nan 0.000 0.445 355 V N 0.855 120.761 119.914 -0.014 0.000 2.343 355 V HA -0.220 3.885 4.120 -0.024 0.000 0.247 355 V C 1.831 177.941 176.094 0.027 0.000 1.051 355 V CA 2.318 64.626 62.300 0.013 0.000 1.036 355 V CB -0.658 31.202 31.823 0.062 0.000 0.654 355 V HN 0.493 nan 8.190 nan 0.000 0.451 356 D N -0.018 120.398 120.400 0.027 0.000 2.347 356 D HA 0.061 4.687 4.640 -0.024 0.000 0.215 356 D C 1.196 177.509 176.300 0.022 0.000 0.976 356 D CA 0.700 54.717 54.000 0.029 0.000 0.884 356 D CB -0.183 40.633 40.800 0.026 0.000 0.915 356 D HN 0.509 nan 8.370 nan 0.000 0.526 357 R N 1.869 122.377 120.500 0.013 0.000 2.254 357 R HA 0.472 4.798 4.340 -0.024 0.000 0.318 357 R C -2.625 173.688 176.300 0.020 0.000 1.031 357 R CA -1.588 54.520 56.100 0.013 0.000 0.905 357 R CB -0.549 29.754 30.300 0.006 0.000 1.050 357 R HN -0.019 nan 8.270 nan 0.000 0.456 358 P HA 0.243 nan 4.420 nan 0.000 0.274 358 P C 0.046 177.376 177.300 0.049 0.000 1.231 358 P CA -0.621 62.504 63.100 0.042 0.000 0.790 358 P CB 0.551 32.274 31.700 0.039 0.000 0.951 359 M N 0.000 119.641 119.600 0.069 0.000 2.572 359 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 359 M CA 0.000 55.354 55.300 0.089 0.000 0.988 359 M CB 0.000 32.672 32.600 0.121 0.000 1.302 359 M HN 0.000 nan 8.290 nan 0.000 0.411