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 1jqd_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YECYDLLSTM DISDCFIDGN ENGDLLWDFL TETCNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.337 176.300 0.062 0.000 1.140 5 M CA 0.000 55.331 55.300 0.051 0.000 0.988 5 M CB 0.000 32.646 32.600 0.077 0.000 1.302 6 R N 2.228 122.760 120.500 0.054 0.000 2.778 6 R HA 0.852 5.193 4.340 0.001 0.000 0.277 6 R C 0.193 176.520 176.300 0.045 0.000 0.977 6 R CA -0.407 55.723 56.100 0.049 0.000 0.950 6 R CB 1.441 31.763 30.300 0.036 0.000 1.165 6 R HN 0.739 nan 8.270 nan 0.000 0.474 7 S N 1.802 117.532 115.700 0.051 0.000 2.546 7 S HA -0.006 4.465 4.470 0.001 0.000 0.290 7 S C 0.978 175.576 174.600 -0.004 0.000 1.290 7 S CA -0.374 57.853 58.200 0.045 0.000 1.069 7 S CB 0.233 63.496 63.200 0.106 0.000 0.846 7 S HN 0.623 nan 8.310 nan 0.000 0.495 8 L N 2.826 123.982 121.223 -0.113 0.000 2.353 8 L HA 0.067 4.408 4.340 0.001 0.000 0.220 8 L C 1.377 178.126 176.870 -0.201 0.000 1.133 8 L CA 1.635 56.384 54.840 -0.151 0.000 0.798 8 L CB -0.742 41.202 42.059 -0.191 0.000 0.922 8 L HN 0.774 nan 8.230 nan 0.000 0.445 9 F N -1.004 118.896 119.950 -0.084 0.000 2.661 9 F HA 0.075 4.603 4.527 0.001 0.000 0.298 9 F C 2.508 178.248 175.800 -0.101 0.000 1.137 9 F CA 0.654 58.538 58.000 -0.193 0.000 1.454 9 F CB -0.596 38.252 39.000 -0.254 0.000 1.103 9 F HN 0.274 nan 8.300 nan 0.000 0.577 10 S N 0.109 115.864 115.700 0.093 0.000 2.603 10 S HA 0.190 4.661 4.470 0.001 0.000 0.229 10 S C 0.747 175.376 174.600 0.049 0.000 0.972 10 S CA 0.993 59.229 58.200 0.060 0.000 0.935 10 S CB -1.096 nan 63.200 nan 0.000 0.769 10 S HN 0.372 nan 8.310 nan 0.000 0.536 11 D N -1.513 118.921 120.400 0.057 0.000 2.386 11 D HA 0.553 5.194 4.640 0.001 0.000 0.247 11 D C 0.419 176.776 176.300 0.095 0.000 1.336 11 D CA 0.253 54.290 54.000 0.062 0.000 0.976 11 D CB -1.203 39.630 40.800 0.054 0.000 1.257 11 D HN 0.557 nan 8.370 nan 0.000 0.570 12 H N 0.132 119.254 119.070 0.086 0.000 2.289 12 H HA 0.035 4.592 4.556 0.001 0.000 0.296 12 H C 2.802 178.204 175.328 0.122 0.000 1.091 12 H CA 2.904 59.020 56.048 0.114 0.000 1.274 12 H CB -0.672 nan 29.762 nan 0.000 1.364 12 H HN 0.847 nan 8.280 nan 0.000 0.490 13 G N 0.083 108.931 108.800 0.079 0.000 2.469 13 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 13 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 13 G C 1.882 176.826 174.900 0.073 0.000 1.150 13 G CA 1.533 46.671 45.100 0.064 0.000 0.763 13 G HN 0.694 nan 8.290 nan 0.000 0.561 14 K N -0.316 120.134 120.400 0.084 0.000 1.984 14 K HA -0.090 4.231 4.320 0.001 0.000 0.209 14 K C 2.151 178.817 176.600 0.110 0.000 1.046 14 K CA 1.125 57.462 56.287 0.083 0.000 0.934 14 K CB -0.815 31.731 32.500 0.077 0.000 0.717 14 K HN 0.268 nan 8.250 nan 0.000 0.438 15 Y N 0.719 121.028 120.300 0.015 0.000 2.081 15 Y HA -0.255 4.296 4.550 0.001 0.000 0.280 15 Y C 1.913 177.871 175.900 0.096 0.000 1.163 15 Y CA 1.947 60.063 58.100 0.025 0.000 1.135 15 Y CB -0.610 37.837 38.460 -0.021 0.000 0.970 15 Y HN -0.080 nan 8.280 nan 0.000 0.498 16 V N 0.339 120.296 119.914 0.072 0.000 2.380 16 V HA -0.304 3.817 4.120 0.001 0.000 0.251 16 V C 2.310 178.414 176.094 0.016 0.000 1.063 16 V CA 2.285 64.595 62.300 0.016 0.000 1.055 16 V CB -0.692 31.168 31.823 0.061 0.000 0.657 16 V HN 0.365 nan 8.190 nan 0.000 0.455 17 E N 0.211 120.422 120.200 0.018 0.000 2.076 17 E HA -0.107 4.243 4.350 0.001 0.000 0.190 17 E C 2.351 178.946 176.600 -0.008 0.000 0.979 17 E CA 1.489 57.898 56.400 0.015 0.000 0.807 17 E CB -0.263 29.451 29.700 0.025 0.000 0.761 17 E HN 0.558 nan 8.360 nan 0.000 0.454 18 S N -0.016 115.672 115.700 -0.021 0.000 2.368 18 S HA -0.103 4.368 4.470 0.001 0.000 0.224 18 S C 1.671 176.166 174.600 -0.174 0.000 1.029 18 S CA 1.006 59.184 58.200 -0.036 0.000 0.988 18 S CB -0.537 62.694 63.200 0.053 0.000 0.838 18 S HN 0.412 nan 8.310 nan 0.000 0.462 19 F N 3.214 122.923 119.950 -0.402 0.000 2.126 19 F HA -0.208 4.320 4.527 0.001 0.000 0.299 19 F C 2.731 178.385 175.800 -0.244 0.000 1.096 19 F CA 1.743 59.451 58.000 -0.486 0.000 1.255 19 F CB -0.677 38.045 39.000 -0.463 0.000 0.997 19 F HN 0.147 nan 8.300 nan 0.000 0.479 20 R N 0.562 121.034 120.500 -0.047 0.000 2.080 20 R HA -0.164 4.177 4.340 0.001 0.000 0.236 20 R C 2.328 178.506 176.300 -0.203 0.000 1.137 20 R CA 2.655 58.700 56.100 -0.091 0.000 0.943 20 R CB -2.175 nan 30.300 nan 0.000 0.846 20 R HN 0.465 nan 8.270 nan 0.000 0.431 21 R N -0.151 120.273 120.500 -0.126 0.000 2.105 21 R HA -0.018 4.323 4.340 0.001 0.000 0.239 21 R C 2.215 178.457 176.300 -0.096 0.000 1.135 21 R CA 1.824 57.911 56.100 -0.023 0.000 0.967 21 R CB -1.581 nan 30.300 nan 0.000 0.861 21 R HN 0.766 nan 8.270 nan 0.000 0.442 22 F N 1.465 121.117 119.950 -0.497 0.000 2.065 22 F HA -0.143 4.385 4.527 0.001 0.000 0.298 22 F C 2.037 177.505 175.800 -0.554 0.000 1.112 22 F CA 1.884 59.475 58.000 -0.681 0.000 1.212 22 F CB -0.473 37.669 39.000 -1.430 0.000 0.975 22 F HN 0.130 nan 8.300 nan 0.000 0.476 23 L N 0.160 120.780 121.223 -1.005 0.000 2.056 23 L HA -0.237 4.104 4.340 0.001 0.000 0.207 23 L C 2.025 178.524 176.870 -0.619 0.000 1.078 23 L CA 1.819 56.088 54.840 -0.952 0.000 0.749 23 L CB -0.972 40.613 42.059 -0.789 0.000 0.901 23 L HN 0.232 nan 8.230 nan 0.000 0.433 24 N N -1.132 117.258 118.700 -0.516 0.000 2.573 24 N HA -0.120 4.620 4.740 0.001 0.000 0.187 24 N C 0.522 175.553 175.510 -0.799 0.000 1.107 24 N CA 0.381 53.085 53.050 -0.577 0.000 0.918 24 N CB 0.122 38.257 38.487 -0.586 0.000 0.966 24 N HN 0.432 nan 8.380 nan 0.000 0.448 25 H N -1.025 117.888 119.070 -0.262 0.000 2.750 25 H HA 0.209 4.766 4.556 0.001 0.000 0.252 25 H C -0.241 174.973 175.328 -0.191 0.000 1.176 25 H CA -0.091 55.848 56.048 -0.181 0.000 0.987 25 H CB 0.426 30.109 29.762 -0.132 0.000 1.810 25 H HN 0.077 nan 8.280 nan 0.000 0.630 26 S N -0.326 115.227 115.700 -0.244 0.000 2.564 26 S HA 0.207 4.678 4.470 0.001 0.000 0.274 26 S C 0.823 175.293 174.600 -0.216 0.000 1.124 26 S CA -0.491 57.572 58.200 -0.227 0.000 0.869 26 S CB 2.135 65.064 63.200 -0.452 0.000 1.105 26 S HN 0.120 nan 8.310 nan 0.000 0.472 27 T N -1.862 112.636 114.554 -0.093 0.000 3.272 27 T HA 0.197 4.548 4.350 0.001 0.000 0.250 27 T C 1.046 175.739 174.700 -0.011 0.000 1.082 27 T CA 0.482 62.557 62.100 -0.043 0.000 0.968 27 T CB -0.312 68.564 68.868 0.014 0.000 1.015 27 T HN 0.732 nan 8.240 nan 0.000 0.563 28 E N 2.251 122.394 120.200 -0.095 0.000 2.037 28 E HA -0.306 4.045 4.350 0.001 0.000 0.214 28 E C 1.793 178.482 176.600 0.149 0.000 1.041 28 E CA 2.163 58.560 56.400 -0.004 0.000 0.872 28 E CB -0.553 29.015 29.700 -0.220 0.000 0.785 28 E HN 0.828 nan 8.360 nan 0.000 0.476 29 H N -0.865 118.185 119.070 -0.034 0.000 2.456 29 H HA -0.082 4.475 4.556 0.001 0.000 0.296 29 H C 2.238 177.586 175.328 0.034 0.000 1.079 29 H CA 0.742 56.799 56.048 0.016 0.000 1.322 29 H CB 0.193 29.944 29.762 -0.018 0.000 1.388 29 H HN 0.278 nan 8.280 nan 0.000 0.538 30 Q N 0.447 120.327 119.800 0.133 0.000 2.046 30 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 30 Q C 2.702 178.765 176.000 0.106 0.000 0.975 30 Q CA 1.239 57.093 55.803 0.084 0.000 0.836 30 Q CB -0.506 28.257 28.738 0.041 0.000 0.896 30 Q HN 0.462 nan 8.270 nan 0.000 0.428 31 C N 0.536 119.919 119.300 0.137 0.000 2.413 31 C HA -0.156 4.305 4.460 0.001 0.000 0.276 31 C C 2.786 177.924 174.990 0.246 0.000 1.236 31 C CA 1.011 60.141 59.018 0.186 0.000 1.735 31 C CB -0.967 26.913 27.740 0.234 0.000 2.031 31 C HN 0.550 nan 8.230 nan 0.000 0.474 32 M N -0.080 119.696 119.600 0.293 0.000 2.175 32 M HA -0.144 4.337 4.480 0.001 0.000 0.264 32 M C 2.266 178.698 176.300 0.220 0.000 1.063 32 M CA 1.884 57.388 55.300 0.339 0.000 1.119 32 M CB -0.694 32.076 32.600 0.283 0.000 1.377 32 M HN 0.474 nan 8.290 nan 0.000 0.415 33 Q N 1.079 120.957 119.800 0.129 0.000 2.079 33 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 33 Q C 1.723 177.747 176.000 0.041 0.000 0.974 33 Q CA 1.861 57.704 55.803 0.066 0.000 0.840 33 Q CB -0.230 28.532 28.738 0.039 0.000 0.898 33 Q HN 0.541 nan 8.270 nan 0.000 0.430 34 E N -1.119 119.109 120.200 0.046 0.000 2.085 34 E HA -0.224 4.127 4.350 0.001 0.000 0.194 34 E C 1.697 178.263 176.600 -0.056 0.000 0.994 34 E CA 1.247 57.646 56.400 -0.002 0.000 0.801 34 E CB -0.331 29.378 29.700 0.015 0.000 0.743 34 E HN 0.475 nan 8.360 nan 0.000 0.453 35 F N 0.845 120.674 119.950 -0.202 0.000 2.102 35 F HA -0.204 4.324 4.527 0.001 0.000 0.298 35 F C 2.173 177.836 175.800 -0.228 0.000 1.105 35 F CA 1.412 59.191 58.000 -0.368 0.000 1.239 35 F CB -0.126 38.440 39.000 -0.724 0.000 0.991 35 F HN 0.054 nan 8.300 nan 0.000 0.474 36 M N 0.193 119.779 119.600 -0.023 0.000 2.202 36 M HA -0.195 4.285 4.480 0.001 0.000 0.262 36 M C 1.631 177.830 176.300 -0.168 0.000 1.063 36 M CA 1.409 56.664 55.300 -0.075 0.000 1.097 36 M CB -1.355 31.267 32.600 0.037 0.000 1.382 36 M HN 0.153 nan 8.290 nan 0.000 0.413 37 D N 0.267 120.582 120.400 -0.143 0.000 2.137 37 D HA -0.049 4.592 4.640 0.001 0.000 0.202 37 D C 1.926 178.120 176.300 -0.177 0.000 0.970 37 D CA 1.107 55.029 54.000 -0.131 0.000 0.837 37 D CB 0.069 40.819 40.800 -0.083 0.000 0.981 37 D HN 0.393 nan 8.370 nan 0.000 0.475 38 K N -0.271 119.987 120.400 -0.237 0.000 2.335 38 K HA 0.136 4.457 4.320 0.001 0.000 0.195 38 K C 1.687 178.079 176.600 -0.347 0.000 1.058 38 K CA 0.317 56.459 56.287 -0.240 0.000 0.988 38 K CB 0.807 33.195 32.500 -0.187 0.000 0.880 38 K HN -0.122 nan 8.250 nan 0.000 0.513 39 K N 0.528 120.563 120.400 -0.609 0.000 2.286 39 K HA 0.110 4.431 4.320 0.001 0.000 0.203 39 K C 1.960 178.161 176.600 -0.666 0.000 1.078 39 K CA 0.145 55.967 56.287 -0.776 0.000 0.957 39 K CB -0.404 31.237 32.500 -1.432 0.000 1.018 39 K HN -0.045 nan 8.250 nan 0.000 0.484 40 L N 2.834 123.615 121.223 -0.737 0.000 2.021 40 L HA -0.156 4.185 4.340 0.001 0.000 0.215 40 L C -1.136 175.593 176.870 -0.235 0.000 1.074 40 L CA 2.123 56.741 54.840 -0.371 0.000 0.760 40 L CB -1.408 40.517 42.059 -0.222 0.000 0.889 40 L HN 0.035 nan 8.230 nan 0.000 0.433 41 P HA -0.180 nan 4.420 nan 0.000 0.217 41 P C 1.552 178.780 177.300 -0.121 0.000 1.162 41 P CA 2.121 65.131 63.100 -0.150 0.000 0.901 41 P CB -0.435 31.180 31.700 -0.141 0.000 0.793 42 G N -1.346 107.379 108.800 -0.126 0.000 2.443 42 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 42 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 42 G C 1.471 176.350 174.900 -0.035 0.000 1.131 42 G CA 0.370 45.426 45.100 -0.074 0.000 0.775 42 G HN 0.241 nan 8.290 nan 0.000 0.547 43 I N 1.246 121.784 120.570 -0.053 0.000 2.162 43 I HA -0.048 4.122 4.170 0.001 0.000 0.238 43 I C 2.569 178.692 176.117 0.010 0.000 1.076 43 I CA 1.015 62.331 61.300 0.027 0.000 1.353 43 I CB -0.188 37.852 38.000 0.067 0.000 1.063 43 I HN 0.245 nan 8.210 nan 0.000 0.408 44 I N -0.986 119.526 120.570 -0.096 0.000 3.444 44 I HA 0.119 4.289 4.170 0.001 0.000 0.287 44 I C 2.254 178.379 176.117 0.013 0.000 1.302 44 I CA 0.731 61.950 61.300 -0.134 0.000 1.368 44 I CB -1.138 36.681 38.000 -0.300 0.000 1.048 44 I HN 0.152 nan 8.210 nan 0.000 0.487 45 G N 2.641 111.444 108.800 0.005 0.000 2.759 45 G HA2 -0.300 3.661 3.960 0.001 0.000 0.224 45 G HA3 -0.300 3.661 3.960 0.001 0.000 0.224 45 G C 1.593 176.552 174.900 0.099 0.000 1.173 45 G CA 0.932 46.043 45.100 0.018 0.000 0.770 45 G HN 0.452 nan 8.290 nan 0.000 0.626 46 R N 0.252 120.827 120.500 0.126 0.000 2.613 46 R HA 0.257 4.598 4.340 0.001 0.000 0.361 46 R C 2.118 178.515 176.300 0.161 0.000 1.072 46 R CA 0.155 56.361 56.100 0.176 0.000 1.089 46 R CB -0.067 30.293 30.300 0.100 0.000 1.343 46 R HN 0.728 nan 8.270 nan 0.000 0.571 47 I N -3.636 117.012 120.570 0.130 0.000 2.676 47 I HA 0.101 4.272 4.170 0.001 0.000 0.259 47 I C 1.445 177.489 176.117 -0.122 0.000 1.194 47 I CA 1.435 62.753 61.300 0.030 0.000 1.473 47 I CB -0.120 37.901 38.000 0.034 0.000 1.096 47 I HN -0.069 nan 8.210 nan 0.000 0.443 48 G N 0.474 109.048 108.800 -0.377 0.000 3.088 48 G HA2 0.039 4.000 3.960 0.001 0.000 0.217 48 G HA3 0.039 4.000 3.960 0.001 0.000 0.217 48 G C -0.143 174.539 174.900 -0.364 0.000 1.159 48 G CA -0.229 44.362 45.100 -0.848 0.000 0.760 48 G HN 0.272 nan 8.290 nan 0.000 0.550 49 D N 1.219 121.625 120.400 0.010 0.000 2.493 49 D HA 0.282 4.923 4.640 0.001 0.000 0.240 49 D C 1.580 177.893 176.300 0.022 0.000 1.142 49 D CA 1.609 55.673 54.000 0.107 0.000 0.872 49 D CB 0.638 41.510 40.800 0.121 0.000 1.173 49 D HN 0.302 nan 8.370 nan 0.000 0.467 50 T N -1.493 113.080 114.554 0.031 0.000 6.885 50 T HA -0.297 4.054 4.350 0.001 0.000 0.286 50 T C 0.116 174.802 174.700 -0.023 0.000 2.119 50 T CA 1.211 63.314 62.100 0.005 0.000 3.358 50 T CB -1.964 66.905 68.868 0.002 0.000 1.764 50 T HN 0.520 nan 8.240 nan 0.000 1.202 51 K N 1.055 121.424 120.400 -0.051 0.000 2.207 51 K HA 0.672 4.993 4.320 0.001 0.000 0.255 51 K C 1.046 177.600 176.600 -0.077 0.000 0.941 51 K CA -0.202 56.037 56.287 -0.081 0.000 0.825 51 K CB 1.740 34.165 32.500 -0.126 0.000 1.119 51 K HN 0.239 nan 8.250 nan 0.000 0.430 52 S N 0.857 116.516 115.700 -0.069 0.000 2.540 52 S HA 0.146 4.616 4.470 0.001 0.000 0.218 52 S C -0.151 174.406 174.600 -0.072 0.000 0.977 52 S CA -0.339 57.828 58.200 -0.055 0.000 0.918 52 S CB -0.064 63.112 63.200 -0.040 0.000 0.806 52 S HN 0.606 nan 8.310 nan 0.000 0.496 53 E N 0.645 120.785 120.200 -0.100 0.000 2.311 53 E HA 0.401 4.752 4.350 0.001 0.000 0.281 53 E C -1.606 174.911 176.600 -0.138 0.000 0.905 53 E CA -0.397 55.936 56.400 -0.111 0.000 0.778 53 E CB 1.938 31.572 29.700 -0.110 0.000 1.240 53 E HN 0.268 nan 8.360 nan 0.000 0.410 54 I N 3.054 123.542 120.570 -0.137 0.000 2.312 54 I HA 0.241 4.412 4.170 0.001 0.000 0.290 54 I C -0.221 175.857 176.117 -0.064 0.000 1.008 54 I CA -0.566 60.655 61.300 -0.133 0.000 1.226 54 I CB 0.877 38.772 38.000 -0.176 0.000 1.371 54 I HN 0.179 nan 8.210 nan 0.000 0.468 55 K N 7.758 128.137 120.400 -0.035 0.000 2.253 55 K HA 0.591 4.912 4.320 0.001 0.000 0.277 55 K C -0.773 176.041 176.600 0.356 0.000 1.053 55 K CA -0.340 55.979 56.287 0.054 0.000 0.892 55 K CB 1.544 33.886 32.500 -0.264 0.000 1.102 55 K HN 0.505 nan 8.250 nan 0.000 0.469 56 I N 4.152 124.956 120.570 0.389 0.000 2.406 56 I HA 0.234 4.405 4.170 0.001 0.000 0.290 56 I C -0.923 175.275 176.117 0.135 0.000 0.999 56 I CA -1.201 60.292 61.300 0.323 0.000 1.124 56 I CB 1.456 39.612 38.000 0.260 0.000 1.289 56 I HN 0.324 nan 8.210 nan 0.000 0.441 57 L N 6.098 127.190 121.223 -0.218 0.000 2.298 57 L HA 0.435 4.776 4.340 0.001 0.000 0.284 57 L C -0.204 176.210 176.870 -0.760 0.000 1.013 57 L CA 0.168 54.573 54.840 -0.726 0.000 0.824 57 L CB 1.582 42.889 42.059 -1.254 0.000 1.221 57 L HN 0.521 nan 8.230 nan 0.000 0.418 58 S N 6.249 121.572 115.700 -0.629 0.000 2.422 58 S HA 0.623 5.094 4.470 0.001 0.000 0.308 58 S C -0.435 173.901 174.600 -0.441 0.000 1.097 58 S CA -0.748 57.072 58.200 -0.633 0.000 1.099 58 S CB 0.086 63.213 63.200 -0.121 0.000 0.976 58 S HN 0.459 nan 8.310 nan 0.000 0.471 59 I N 4.105 124.398 120.570 -0.462 0.000 2.336 59 I HA 0.372 4.543 4.170 0.001 0.000 0.292 59 I C 1.380 177.419 176.117 -0.131 0.000 0.991 59 I CA -0.071 61.013 61.300 -0.360 0.000 1.227 59 I CB 0.229 37.906 38.000 -0.539 0.000 1.366 59 I HN 0.955 nan 8.210 nan 0.000 0.466 60 G N 4.687 113.461 108.800 -0.044 0.000 2.273 60 G HA2 -0.244 3.717 3.960 0.001 0.000 0.280 60 G HA3 -0.244 3.717 3.960 0.001 0.000 0.280 60 G C 1.063 176.031 174.900 0.113 0.000 1.047 60 G CA 0.387 45.517 45.100 0.051 0.000 0.869 60 G HN 1.005 nan 8.290 nan 0.000 0.502 61 G N -0.363 108.530 108.800 0.155 0.000 2.479 61 G HA2 0.344 4.305 3.960 0.001 0.000 0.220 61 G HA3 0.344 4.305 3.960 0.001 0.000 0.220 61 G C 2.020 177.054 174.900 0.224 0.000 1.115 61 G CA 1.590 46.849 45.100 0.264 0.000 0.757 61 G HN 2.203 nan 8.290 nan 0.000 0.560 62 G N 0.028 108.950 108.800 0.204 0.000 2.591 62 G HA2 -0.013 3.948 3.960 0.001 0.000 0.298 62 G HA3 -0.013 3.948 3.960 0.001 0.000 0.298 62 G C 1.350 176.334 174.900 0.141 0.000 1.195 62 G CA 1.564 46.747 45.100 0.137 0.000 0.989 62 G HN 1.347 nan 8.290 nan 0.000 0.551 63 A N 0.398 123.234 122.820 0.026 0.000 2.238 63 A HA 0.541 4.862 4.320 0.001 0.000 0.208 63 A C 2.700 180.069 177.584 -0.357 0.000 1.177 63 A CA 1.815 53.825 52.037 -0.045 0.000 0.804 63 A CB -0.804 18.197 19.000 0.001 0.000 0.823 63 A HN 2.923 nan 8.150 nan 0.000 0.482 64 G N -0.477 107.915 108.800 -0.679 0.000 2.205 64 G HA2 -0.377 3.584 3.960 0.001 0.000 0.261 64 G HA3 -0.377 3.584 3.960 0.001 0.000 0.261 64 G C 0.884 175.500 174.900 -0.474 0.000 0.980 64 G CA 0.960 45.303 45.100 -1.262 0.000 0.632 64 G HN 0.573 nan 8.290 nan 0.000 0.533 65 E N -0.113 119.941 120.200 -0.243 0.000 2.023 65 E HA -0.133 4.218 4.350 0.001 0.000 0.196 65 E C 2.485 178.997 176.600 -0.147 0.000 1.003 65 E CA 1.491 57.806 56.400 -0.142 0.000 0.809 65 E CB -0.165 29.490 29.700 -0.074 0.000 0.755 65 E HN 0.473 nan 8.360 nan 0.000 0.449 66 I N 1.764 122.234 120.570 -0.166 0.000 2.315 66 I HA -0.217 3.954 4.170 0.001 0.000 0.248 66 I C 1.764 177.844 176.117 -0.063 0.000 1.117 66 I CA 1.264 62.482 61.300 -0.138 0.000 1.404 66 I CB -1.192 36.740 38.000 -0.115 0.000 1.071 66 I HN 0.140 nan 8.210 nan 0.000 0.419 67 D N 0.947 121.333 120.400 -0.024 0.000 2.149 67 D HA -0.154 4.487 4.640 0.001 0.000 0.198 67 D C 2.425 178.816 176.300 0.151 0.000 0.990 67 D CA 1.001 55.070 54.000 0.116 0.000 0.839 67 D CB -0.237 40.727 40.800 0.273 0.000 0.948 67 D HN 0.279 nan 8.370 nan 0.000 0.460 68 L N 0.306 121.588 121.223 0.098 0.000 2.093 68 L HA -0.156 4.185 4.340 0.001 0.000 0.208 68 L C 2.396 179.315 176.870 0.082 0.000 1.085 68 L CA 0.989 55.908 54.840 0.132 0.000 0.755 68 L CB -0.466 41.649 42.059 0.093 0.000 0.904 68 L HN 0.082 nan 8.230 nan 0.000 0.435 69 Q N 0.211 120.030 119.800 0.031 0.000 2.084 69 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 69 Q C 2.314 178.333 176.000 0.032 0.000 0.978 69 Q CA 1.420 57.233 55.803 0.018 0.000 0.844 69 Q CB -0.131 28.601 28.738 -0.010 0.000 0.898 69 Q HN 0.529 nan 8.270 nan 0.000 0.426 70 I N 0.654 121.251 120.570 0.045 0.000 2.286 70 I HA -0.279 3.892 4.170 0.001 0.000 0.248 70 I C 2.190 178.347 176.117 0.067 0.000 1.115 70 I CA 1.005 62.341 61.300 0.060 0.000 1.392 70 I CB -0.212 37.849 38.000 0.103 0.000 1.065 70 I HN 0.203 nan 8.210 nan 0.000 0.418 71 L N -0.190 121.097 121.223 0.106 0.000 2.083 71 L HA -0.223 4.118 4.340 0.001 0.000 0.209 71 L C 2.752 179.661 176.870 0.066 0.000 1.083 71 L CA 1.354 56.254 54.840 0.100 0.000 0.752 71 L CB -0.505 41.643 42.059 0.149 0.000 0.899 71 L HN 0.239 nan 8.230 nan 0.000 0.433 72 S N -0.382 115.354 115.700 0.060 0.000 2.383 72 S HA -0.165 4.306 4.470 0.001 0.000 0.229 72 S C 2.025 176.635 174.600 0.016 0.000 1.030 72 S CA 1.232 59.456 58.200 0.040 0.000 1.002 72 S CB -0.004 63.215 63.200 0.032 0.000 0.829 72 S HN 0.258 nan 8.310 nan 0.000 0.467 73 K N 0.700 121.100 120.400 0.001 0.000 2.305 73 K HA 0.164 4.485 4.320 0.001 0.000 0.199 73 K C 2.041 178.631 176.600 -0.018 0.000 1.047 73 K CA 0.574 56.845 56.287 -0.027 0.000 0.976 73 K CB -0.646 31.820 32.500 -0.057 0.000 0.765 73 K HN 0.342 nan 8.250 nan 0.000 0.474 74 V N 1.846 121.762 119.914 0.003 0.000 2.346 74 V HA -0.204 3.917 4.120 0.001 0.000 0.244 74 V C 2.357 178.517 176.094 0.111 0.000 1.037 74 V CA 1.470 63.798 62.300 0.047 0.000 1.029 74 V CB -0.379 31.456 31.823 0.019 0.000 0.663 74 V HN 0.323 nan 8.190 nan 0.000 0.454 75 Q N 0.222 120.063 119.800 0.068 0.000 2.050 75 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 75 Q C 2.439 178.469 176.000 0.050 0.000 0.980 75 Q CA 1.824 57.669 55.803 0.069 0.000 0.840 75 Q CB -0.512 28.254 28.738 0.047 0.000 0.898 75 Q HN 0.634 nan 8.270 nan 0.000 0.424 76 A N 0.858 123.688 122.820 0.017 0.000 1.986 76 A HA -0.295 4.026 4.320 0.001 0.000 0.220 76 A C 2.013 179.563 177.584 -0.057 0.000 1.171 76 A CA 1.924 53.951 52.037 -0.017 0.000 0.640 76 A CB -0.465 18.518 19.000 -0.027 0.000 0.811 76 A HN 0.292 nan 8.150 nan 0.000 0.451 77 Q N -2.140 117.623 119.800 -0.062 0.000 2.269 77 Q HA 0.014 4.354 4.340 0.001 0.000 0.201 77 Q C -0.492 175.244 176.000 -0.441 0.000 0.946 77 Q CA 1.021 56.690 55.803 -0.225 0.000 0.877 77 Q CB 0.012 28.640 28.738 -0.183 0.000 0.963 77 Q HN 0.704 nan 8.270 nan 0.000 0.472 78 Y N 0.886 121.166 120.300 -0.033 0.000 2.511 78 Y HA 0.350 4.900 4.550 0.001 0.000 0.356 78 Y C -2.253 173.634 175.900 -0.021 0.000 1.002 78 Y CA -2.910 55.174 58.100 -0.026 0.000 1.127 78 Y CB 0.869 39.313 38.460 -0.028 0.000 1.137 78 Y HN 0.073 nan 8.280 nan 0.000 0.652 79 P HA 0.054 nan 4.420 nan 0.000 0.264 79 P C 1.015 178.346 177.300 0.050 0.000 1.193 79 P CA 1.590 64.715 63.100 0.041 0.000 0.763 79 P CB 1.373 33.077 31.700 0.007 0.000 0.810 80 G N 1.749 110.574 108.800 0.042 0.000 2.225 80 G HA2 -0.224 3.736 3.960 0.001 0.000 0.254 80 G HA3 -0.224 3.736 3.960 0.001 0.000 0.254 80 G C 0.035 174.953 174.900 0.031 0.000 0.988 80 G CA -0.021 45.098 45.100 0.033 0.000 0.625 80 G HN 0.561 nan 8.290 nan 0.000 0.527 81 V N 1.725 121.668 119.914 0.048 0.000 2.530 81 V HA 0.417 4.538 4.120 0.001 0.000 0.282 81 V C 1.573 177.661 176.094 -0.011 0.000 1.048 81 V CA -0.277 62.035 62.300 0.020 0.000 0.997 81 V CB 1.130 32.967 31.823 0.024 0.000 0.987 81 V HN 0.651 nan 8.190 nan 0.000 0.477 82 C N 7.501 126.783 119.300 -0.031 0.000 2.642 82 C HA 0.346 4.807 4.460 0.001 0.000 0.420 82 C C 0.153 175.100 174.990 -0.071 0.000 1.349 82 C CA -0.389 58.600 59.018 -0.047 0.000 1.821 82 C CB -1.480 26.230 27.740 -0.050 0.000 2.637 82 C HN 0.725 nan 8.230 nan 0.000 0.605 83 I N 5.612 126.130 120.570 -0.087 0.000 2.406 83 I HA 0.287 4.458 4.170 0.001 0.000 0.290 83 I C -0.384 175.642 176.117 -0.152 0.000 0.999 83 I CA -0.187 61.049 61.300 -0.107 0.000 1.124 83 I CB 1.475 39.414 38.000 -0.102 0.000 1.289 83 I HN 0.683 nan 8.210 nan 0.000 0.441 84 N N 4.905 123.536 118.700 -0.114 0.000 2.558 84 N HA 0.197 4.938 4.740 0.001 0.000 0.242 84 N C -0.917 174.565 175.510 -0.046 0.000 0.979 84 N CA -0.419 52.564 53.050 -0.111 0.000 0.931 84 N CB 0.637 39.073 38.487 -0.085 0.000 1.122 84 N HN 0.506 nan 8.380 nan 0.000 0.508 85 N N 1.993 120.563 118.700 -0.216 0.000 2.527 85 N HA 0.161 4.902 4.740 0.001 0.000 0.236 85 N C -1.231 174.157 175.510 -0.203 0.000 0.999 85 N CA -0.366 52.576 53.050 -0.179 0.000 0.935 85 N CB 0.574 38.851 38.487 -0.351 0.000 1.132 85 N HN 0.448 nan 8.380 nan 0.000 0.511 86 E N 1.724 121.881 120.200 -0.071 0.000 2.197 86 E HA 0.313 4.664 4.350 0.001 0.000 0.281 86 E C -0.793 175.631 176.600 -0.293 0.000 0.995 86 E CA -0.808 55.489 56.400 -0.173 0.000 0.808 86 E CB 1.768 31.539 29.700 0.118 0.000 1.093 86 E HN 0.218 nan 8.360 nan 0.000 0.394 87 V N 3.630 123.322 119.914 -0.371 0.000 2.417 87 V HA 0.215 4.336 4.120 0.001 0.000 0.291 87 V C -0.167 175.860 176.094 -0.113 0.000 1.024 87 V CA -0.838 61.321 62.300 -0.235 0.000 0.861 87 V CB 1.731 33.428 31.823 -0.211 0.000 0.985 87 V HN 0.409 nan 8.190 nan 0.000 0.436 88 V N 4.154 123.985 119.914 -0.139 0.000 2.277 88 V HA 0.486 4.607 4.120 0.001 0.000 0.269 88 V C -0.226 175.870 176.094 0.003 0.000 1.036 88 V CA -0.255 61.990 62.300 -0.092 0.000 0.821 88 V CB 0.991 32.623 31.823 -0.317 0.000 1.052 88 V HN 0.957 nan 8.190 nan 0.000 0.462 89 E N 8.189 128.444 120.200 0.091 0.000 2.241 89 E HA 0.480 4.831 4.350 0.001 0.000 0.263 89 E C -2.143 174.510 176.600 0.088 0.000 0.882 89 E CA -2.024 54.438 56.400 0.103 0.000 0.769 89 E CB 2.694 32.499 29.700 0.175 0.000 1.185 89 E HN 0.244 nan 8.360 nan 0.000 0.415 90 P HA -0.055 nan 4.420 nan 0.000 0.220 90 P C 0.322 177.634 177.300 0.021 0.000 1.152 90 P CA 0.278 63.399 63.100 0.035 0.000 0.812 90 P CB 0.337 32.041 31.700 0.008 0.000 0.792 91 S N -0.333 115.375 115.700 0.012 0.000 2.443 91 S HA 0.366 4.837 4.470 0.001 0.000 0.284 91 S C 1.494 176.098 174.600 0.006 0.000 1.206 91 S CA -0.066 58.135 58.200 0.002 0.000 1.074 91 S CB 0.009 63.204 63.200 -0.007 0.000 0.963 91 S HN 0.146 nan 8.310 nan 0.000 0.501 92 A N 4.632 127.450 122.820 -0.004 0.000 1.940 92 A HA -0.002 4.319 4.320 0.001 0.000 0.219 92 A C 2.211 179.772 177.584 -0.037 0.000 1.176 92 A CA 1.964 53.988 52.037 -0.020 0.000 0.631 92 A CB -1.453 17.536 19.000 -0.018 0.000 0.814 92 A HN 1.052 nan 8.150 nan 0.000 0.446 93 E N -0.792 119.395 120.200 -0.023 0.000 2.106 93 E HA -0.207 4.144 4.350 0.001 0.000 0.192 93 E C 2.013 178.602 176.600 -0.019 0.000 0.984 93 E CA 1.377 57.763 56.400 -0.024 0.000 0.806 93 E CB -0.627 29.067 29.700 -0.010 0.000 0.750 93 E HN 0.667 nan 8.360 nan 0.000 0.458 94 Q N -0.273 119.528 119.800 0.001 0.000 2.050 94 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 94 Q C 2.502 178.529 176.000 0.045 0.000 0.980 94 Q CA 1.291 57.115 55.803 0.035 0.000 0.840 94 Q CB -0.271 28.503 28.738 0.060 0.000 0.898 94 Q HN 0.684 nan 8.270 nan 0.000 0.424 95 I N 0.652 121.215 120.570 -0.012 0.000 2.127 95 I HA -0.311 3.860 4.170 0.001 0.000 0.241 95 I C 2.392 178.318 176.117 -0.318 0.000 1.075 95 I CA 1.192 62.384 61.300 -0.181 0.000 1.334 95 I CB -0.536 37.335 38.000 -0.215 0.000 1.040 95 I HN 0.087 nan 8.210 nan 0.000 0.405 96 A N 1.001 123.692 122.820 -0.215 0.000 1.883 96 A HA -0.253 4.068 4.320 0.001 0.000 0.217 96 A C 2.272 179.766 177.584 -0.150 0.000 1.186 96 A CA 1.890 53.803 52.037 -0.206 0.000 0.624 96 A CB -0.546 18.378 19.000 -0.125 0.000 0.822 96 A HN 0.388 nan 8.150 nan 0.000 0.444 97 K N -1.993 118.365 120.400 -0.070 0.000 2.283 97 K HA -0.096 4.225 4.320 0.001 0.000 0.202 97 K C 1.853 178.466 176.600 0.022 0.000 1.048 97 K CA 1.315 57.587 56.287 -0.024 0.000 0.948 97 K CB -0.248 32.252 32.500 -0.000 0.000 0.742 97 K HN 0.748 nan 8.250 nan 0.000 0.458 98 Y N 1.891 122.112 120.300 -0.131 0.000 2.176 98 Y HA -0.167 4.384 4.550 0.001 0.000 0.291 98 Y C 1.928 177.740 175.900 -0.146 0.000 1.122 98 Y CA 1.094 59.159 58.100 -0.059 0.000 1.128 98 Y CB 0.290 38.797 38.460 0.078 0.000 1.005 98 Y HN -0.111 nan 8.280 nan 0.000 0.509 99 K N 0.241 120.524 120.400 -0.194 0.000 2.103 99 K HA -0.225 4.096 4.320 0.001 0.000 0.207 99 K C 2.222 178.749 176.600 -0.123 0.000 1.048 99 K CA 1.587 57.670 56.287 -0.341 0.000 0.930 99 K CB -0.368 31.736 32.500 -0.660 0.000 0.716 99 K HN 0.493 nan 8.250 nan 0.000 0.444 100 E N 1.387 121.530 120.200 -0.094 0.000 2.153 100 E HA -0.154 4.197 4.350 0.001 0.000 0.194 100 E C 1.811 178.401 176.600 -0.017 0.000 0.988 100 E CA 1.308 57.677 56.400 -0.051 0.000 0.811 100 E CB -0.609 29.063 29.700 -0.046 0.000 0.746 100 E HN 0.197 nan 8.360 nan 0.000 0.466 101 L N 0.063 121.290 121.223 0.006 0.000 2.131 101 L HA 0.020 4.361 4.340 0.001 0.000 0.206 101 L C 2.597 179.477 176.870 0.017 0.000 1.087 101 L CA 1.253 56.099 54.840 0.010 0.000 0.767 101 L CB -0.125 41.930 42.059 -0.007 0.000 0.917 101 L HN 0.222 nan 8.230 nan 0.000 0.441 102 V N 0.366 120.288 119.914 0.013 0.000 2.287 102 V HA -0.312 3.809 4.120 0.001 0.000 0.248 102 V C 2.761 178.863 176.094 0.012 0.000 1.053 102 V CA 1.781 64.058 62.300 -0.038 0.000 1.027 102 V CB -1.452 30.261 31.823 -0.184 0.000 0.646 102 V HN 0.581 nan 8.190 nan 0.000 0.447 103 A N -0.267 122.557 122.820 0.007 0.000 2.121 103 A HA -0.092 4.229 4.320 0.001 0.000 0.218 103 A C 2.276 179.873 177.584 0.022 0.000 1.154 103 A CA 1.985 54.033 52.037 0.019 0.000 0.679 103 A CB -0.512 18.491 19.000 0.004 0.000 0.795 103 A HN 0.581 nan 8.150 nan 0.000 0.458 104 K N -0.711 119.700 120.400 0.018 0.000 2.379 104 K HA 0.260 4.581 4.320 0.001 0.000 0.194 104 K C 0.722 177.339 176.600 0.028 0.000 1.031 104 K CA 1.058 57.356 56.287 0.019 0.000 1.037 104 K CB -0.548 31.958 32.500 0.011 0.000 0.824 104 K HN 0.402 nan 8.250 nan 0.000 0.516 105 T N 1.518 116.096 114.554 0.040 0.000 2.867 105 T HA 0.446 4.797 4.350 0.001 0.000 0.282 105 T C 0.115 174.854 174.700 0.065 0.000 1.000 105 T CA -0.129 62.002 62.100 0.052 0.000 1.042 105 T CB 1.521 70.428 68.868 0.066 0.000 0.973 105 T HN 0.483 nan 8.240 nan 0.000 0.465 106 S N 0.909 116.644 115.700 0.059 0.000 2.638 106 S HA 0.689 5.159 4.470 0.001 0.000 0.298 106 S C 0.894 175.535 174.600 0.069 0.000 1.111 106 S CA 0.044 58.280 58.200 0.060 0.000 1.027 106 S CB 0.662 63.888 63.200 0.044 0.000 1.064 106 S HN 1.449 nan 8.310 nan 0.000 0.525 107 N N -0.541 118.201 118.700 0.070 0.000 3.002 107 N HA -0.130 4.611 4.740 0.001 0.000 0.229 107 N C 0.255 175.821 175.510 0.093 0.000 0.927 107 N CA 0.977 54.068 53.050 0.069 0.000 0.980 107 N CB -2.405 nan 38.487 nan 0.000 1.077 107 N HN 0.762 nan 8.380 nan 0.000 0.572 108 L N -0.430 120.870 121.223 0.127 0.000 2.791 108 L HA 0.420 4.760 4.340 0.001 0.000 0.239 108 L C 2.437 179.409 176.870 0.169 0.000 1.203 108 L CA 0.922 55.873 54.840 0.186 0.000 1.002 108 L CB -0.014 42.228 42.059 0.304 0.000 1.295 108 L HN 0.632 nan 8.230 nan 0.000 0.504 109 E N 0.137 120.403 120.200 0.111 0.000 2.204 109 E HA -0.178 4.173 4.350 0.001 0.000 0.194 109 E C 1.663 178.299 176.600 0.061 0.000 0.989 109 E CA 1.088 57.541 56.400 0.089 0.000 0.824 109 E CB -0.342 nan 29.700 nan 0.000 0.756 109 E HN 0.436 nan 8.360 nan 0.000 0.477 110 N N -0.050 118.677 118.700 0.044 0.000 2.461 110 N HA 0.021 4.762 4.740 0.001 0.000 0.188 110 N C -0.357 175.137 175.510 -0.026 0.000 1.134 110 N CA 0.273 53.331 53.050 0.013 0.000 0.878 110 N CB 0.677 39.173 38.487 0.015 0.000 0.972 110 N HN 0.286 nan 8.380 nan 0.000 0.456 111 V N 2.042 121.934 119.914 -0.036 0.000 2.459 111 V HA 0.225 4.346 4.120 0.001 0.000 0.295 111 V C -0.010 175.949 176.094 -0.226 0.000 1.029 111 V CA -0.906 61.276 62.300 -0.196 0.000 0.874 111 V CB 1.818 33.447 31.823 -0.323 0.000 0.985 111 V HN 0.081 nan 8.190 nan 0.000 0.438 112 K N 3.966 124.185 120.400 -0.301 0.000 2.235 112 K HA 0.701 5.022 4.320 0.001 0.000 0.266 112 K C -1.409 174.951 176.600 -0.399 0.000 0.980 112 K CA -0.427 55.743 56.287 -0.194 0.000 0.849 112 K CB 1.315 33.750 32.500 -0.110 0.000 1.098 112 K HN 0.329 nan 8.250 nan 0.000 0.445 113 F N 1.207 121.033 119.950 -0.207 0.000 2.483 113 F HA 0.667 5.195 4.527 0.002 0.000 0.329 113 F C 0.034 175.451 175.800 -0.639 0.000 1.064 113 F CA -0.683 56.985 58.000 -0.553 0.000 0.986 113 F CB 2.234 40.721 39.000 -0.855 0.000 1.218 113 F HN 0.747 nan 8.300 nan 0.000 0.484 114 A N 1.878 124.253 122.820 -0.741 0.000 2.513 114 A HA 0.573 4.894 4.320 0.001 0.000 0.296 114 A C -2.035 175.090 177.584 -0.765 0.000 1.052 114 A CA -0.660 51.071 52.037 -0.511 0.000 0.714 114 A CB 1.004 19.842 19.000 -0.271 0.000 1.279 114 A HN 0.719 nan 8.150 nan 0.000 0.397 115 W N 2.445 123.552 121.300 -0.321 0.000 2.587 115 W HA 0.452 5.113 4.660 0.002 0.000 0.324 115 W C -0.769 175.535 176.519 -0.358 0.000 1.040 115 W CA -0.319 56.830 57.345 -0.327 0.000 1.222 115 W CB 1.589 30.924 29.460 -0.210 0.000 1.381 115 W HN 0.658 nan 8.180 nan 0.000 0.483 116 H N 2.208 121.382 119.070 0.174 0.000 2.685 116 H HA 0.137 4.694 4.556 0.001 0.000 0.307 116 H C -0.187 175.215 175.328 0.124 0.000 1.017 116 H CA -0.602 55.531 56.048 0.142 0.000 1.237 116 H CB 1.713 31.551 29.762 0.126 0.000 1.409 116 H HN 0.186 nan 8.280 nan 0.000 0.488 117 K N 4.548 125.076 120.400 0.214 0.000 2.127 117 K HA 0.075 4.396 4.320 0.001 0.000 0.261 117 K C -0.210 176.465 176.600 0.126 0.000 1.129 117 K CA 0.022 56.393 56.287 0.139 0.000 0.993 117 K CB 0.158 32.713 32.500 0.091 0.000 1.410 117 K HN 0.828 nan 8.250 nan 0.000 0.380 118 E N 1.005 121.280 120.200 0.125 0.000 2.432 118 E HA 0.132 4.483 4.350 0.001 0.000 0.279 118 E C -1.132 175.525 176.600 0.094 0.000 1.099 118 E CA -1.014 55.449 56.400 0.105 0.000 0.859 118 E CB 0.578 30.357 29.700 0.132 0.000 1.402 118 E HN 0.309 nan 8.360 nan 0.000 0.451 119 T N -1.583 113.019 114.554 0.080 0.000 2.862 119 T HA 0.257 4.607 4.350 0.001 0.000 0.276 119 T C 1.354 176.131 174.700 0.128 0.000 0.974 119 T CA 0.023 62.168 62.100 0.074 0.000 0.966 119 T CB 1.251 70.147 68.868 0.046 0.000 1.072 119 T HN 0.647 nan 8.240 nan 0.000 0.538 120 S N 0.124 115.906 115.700 0.137 0.000 2.382 120 S HA -0.148 4.323 4.470 0.001 0.000 0.228 120 S C 2.245 177.006 174.600 0.268 0.000 1.027 120 S CA 1.324 59.692 58.200 0.280 0.000 0.991 120 S CB -1.095 62.276 63.200 0.285 0.000 0.823 120 S HN 0.734 nan 8.310 nan 0.000 0.469 121 S N 1.580 117.352 115.700 0.119 0.000 2.368 121 S HA -0.113 4.357 4.470 0.001 0.000 0.224 121 S C 1.906 176.486 174.600 -0.032 0.000 1.029 121 S CA 1.341 59.544 58.200 0.005 0.000 0.988 121 S CB -0.507 62.687 63.200 -0.011 0.000 0.838 121 S HN 0.719 nan 8.310 nan 0.000 0.462 122 E N -0.819 119.396 120.200 0.025 0.000 2.106 122 E HA -0.128 4.223 4.350 0.001 0.000 0.192 122 E C 1.818 178.431 176.600 0.022 0.000 0.984 122 E CA 1.267 57.673 56.400 0.011 0.000 0.806 122 E CB -0.280 29.443 29.700 0.038 0.000 0.750 122 E HN 0.726 nan 8.360 nan 0.000 0.458 123 Y N 1.844 122.130 120.300 -0.022 0.000 2.181 123 Y HA -0.269 4.282 4.550 0.001 0.000 0.288 123 Y C 2.425 178.282 175.900 -0.071 0.000 1.146 123 Y CA 2.017 60.110 58.100 -0.012 0.000 1.164 123 Y CB -0.119 38.390 38.460 0.081 0.000 0.982 123 Y HN -0.026 nan 8.280 nan 0.000 0.515 124 Q N -0.700 119.006 119.800 -0.157 0.000 2.030 124 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 124 Q C 2.601 178.242 176.000 -0.597 0.000 0.986 124 Q CA 2.177 57.540 55.803 -0.733 0.000 0.843 124 Q CB -0.511 27.620 28.738 -1.012 0.000 0.904 124 Q HN 0.474 nan 8.270 nan 0.000 0.420 125 S N -0.197 115.282 115.700 -0.367 0.000 2.370 125 S HA -0.237 4.233 4.470 0.001 0.000 0.226 125 S C 1.974 176.444 174.600 -0.216 0.000 1.033 125 S CA 1.689 59.734 58.200 -0.258 0.000 1.011 125 S CB -0.279 62.822 63.200 -0.165 0.000 0.852 125 S HN 0.437 nan 8.310 nan 0.000 0.457 126 R N -0.172 120.200 120.500 -0.213 0.000 2.081 126 R HA 0.019 4.359 4.340 0.001 0.000 0.235 126 R C 2.360 178.536 176.300 -0.208 0.000 1.131 126 R CA 1.687 57.676 56.100 -0.185 0.000 0.960 126 R CB -0.205 29.990 30.300 -0.175 0.000 0.856 126 R HN 0.382 nan 8.270 nan 0.000 0.436 127 M N 0.266 119.687 119.600 -0.298 0.000 2.229 127 M HA -0.114 4.367 4.480 0.001 0.000 0.264 127 M C 2.055 178.303 176.300 -0.088 0.000 1.063 127 M CA 1.310 56.490 55.300 -0.200 0.000 1.114 127 M CB -0.583 31.919 32.600 -0.164 0.000 1.387 127 M HN 0.229 nan 8.290 nan 0.000 0.420 128 L N -0.413 120.736 121.223 -0.123 0.000 2.456 128 L HA -0.160 4.181 4.340 0.001 0.000 0.224 128 L C 1.986 178.820 176.870 -0.060 0.000 1.148 128 L CA 0.730 55.525 54.840 -0.076 0.000 0.825 128 L CB -0.371 41.609 42.059 -0.131 0.000 0.937 128 L HN 0.381 nan 8.230 nan 0.000 0.450 129 E N 0.146 120.304 120.200 -0.070 0.000 2.216 129 E HA 0.005 4.355 4.350 0.001 0.000 0.192 129 E C 1.323 177.902 176.600 -0.036 0.000 0.973 129 E CA 0.330 56.699 56.400 -0.051 0.000 0.851 129 E CB 0.173 29.840 29.700 -0.055 0.000 0.804 129 E HN 0.418 nan 8.360 nan 0.000 0.477 130 K N 1.823 122.200 120.400 -0.037 0.000 2.136 130 K HA 0.348 4.669 4.320 0.001 0.000 0.237 130 K C 1.240 177.831 176.600 -0.015 0.000 1.048 130 K CA 0.430 56.703 56.287 -0.025 0.000 0.880 130 K CB -0.626 31.858 32.500 -0.026 0.000 1.105 130 K HN 0.055 nan 8.250 nan 0.000 0.507 131 K N -0.349 120.044 120.400 -0.011 0.000 1.984 131 K HA -0.030 4.291 4.320 0.001 0.000 0.234 131 K C 1.580 178.176 176.600 -0.007 0.000 0.986 131 K CA 3.545 59.827 56.287 -0.009 0.000 1.041 131 K CB -1.736 nan 32.500 nan 0.000 0.708 131 K HN 1.568 nan 8.250 nan 0.000 0.493 132 E N -1.544 118.653 120.200 -0.005 0.000 2.493 132 E HA 0.779 5.130 4.350 0.001 0.000 0.243 132 E C -0.430 176.175 176.600 0.008 0.000 0.875 132 E CA -0.134 56.265 56.400 -0.003 0.000 0.872 132 E CB 0.983 nan 29.700 nan 0.000 1.476 132 E HN 0.548 nan 8.360 nan 0.000 0.394 133 L N 2.088 123.317 121.223 0.010 0.000 2.280 133 L HA 0.312 4.653 4.340 0.001 0.000 0.287 133 L C 0.285 177.171 176.870 0.025 0.000 1.023 133 L CA -0.536 54.322 54.840 0.030 0.000 0.819 133 L CB 1.545 43.615 42.059 0.018 0.000 1.212 133 L HN 0.681 nan 8.230 nan 0.000 0.420 134 Q N 3.303 123.143 119.800 0.066 0.000 2.428 134 Q HA 0.121 4.462 4.340 0.001 0.000 0.276 134 Q C -0.710 175.283 176.000 -0.012 0.000 1.059 134 Q CA 0.035 55.832 55.803 -0.010 0.000 0.923 134 Q CB 0.711 29.466 28.738 0.029 0.000 1.283 134 Q HN 0.275 nan 8.270 nan 0.000 0.447 135 K N 1.482 121.763 120.400 -0.198 0.000 2.221 135 K HA 0.407 4.728 4.320 0.001 0.000 0.258 135 K C -1.212 175.201 176.600 -0.312 0.000 0.944 135 K CA -0.288 55.932 56.287 -0.113 0.000 0.823 135 K CB 1.090 33.532 32.500 -0.096 0.000 1.113 135 K HN 0.494 nan 8.250 nan 0.000 0.431 136 W N 0.696 121.984 121.300 -0.020 0.000 2.719 136 W HA 0.349 5.010 4.660 0.001 0.000 0.352 136 W C 0.802 177.324 176.519 0.006 0.000 1.085 136 W CA -0.615 56.727 57.345 -0.005 0.000 1.187 136 W CB 1.082 30.541 29.460 -0.001 0.000 1.417 136 W HN 0.524 nan 8.180 nan 0.000 0.557 137 D N 0.363 120.910 120.400 0.245 0.000 2.355 137 D HA 0.059 4.700 4.640 0.001 0.000 0.206 137 D C -0.501 175.989 176.300 0.318 0.000 1.010 137 D CA 0.881 54.991 54.000 0.184 0.000 0.875 137 D CB 0.698 41.544 40.800 0.076 0.000 0.966 137 D HN 0.037 nan 8.370 nan 0.000 0.512 138 F N 1.011 121.049 119.950 0.146 0.000 2.605 138 F HA 0.409 4.937 4.527 0.001 0.000 0.320 138 F C -1.871 173.975 175.800 0.077 0.000 1.159 138 F CA -0.998 57.076 58.000 0.124 0.000 0.999 138 F CB 1.261 40.342 39.000 0.136 0.000 1.258 138 F HN -0.335 nan 8.300 nan 0.000 0.464 139 I N 5.922 126.205 120.570 -0.479 0.000 2.533 139 I HA 0.382 4.553 4.170 0.001 0.000 0.290 139 I C -1.398 174.298 176.117 -0.702 0.000 1.056 139 I CA -0.762 60.204 61.300 -0.556 0.000 1.057 139 I CB 2.199 39.988 38.000 -0.351 0.000 1.240 139 I HN 0.698 nan 8.210 nan 0.000 0.423 140 H N 4.390 123.114 119.070 -0.576 0.000 2.717 140 H HA 0.741 5.298 4.556 0.001 0.000 0.366 140 H C -1.356 173.793 175.328 -0.299 0.000 1.132 140 H CA -1.369 54.419 56.048 -0.432 0.000 1.180 140 H CB 1.564 31.113 29.762 -0.356 0.000 1.678 140 H HN 0.432 nan 8.280 nan 0.000 0.537 141 M N 3.887 123.441 119.600 -0.076 0.000 1.960 141 M HA 0.346 4.827 4.480 0.001 0.000 0.271 141 M C -1.257 175.023 176.300 -0.034 0.000 0.862 141 M CA -0.194 55.046 55.300 -0.100 0.000 0.854 141 M CB 1.068 33.561 32.600 -0.179 0.000 1.575 141 M HN 0.500 nan 8.290 nan 0.000 0.375 142 I N 3.739 124.340 120.570 0.051 0.000 2.312 142 I HA 0.142 4.313 4.170 0.001 0.000 0.291 142 I C 0.519 176.691 176.117 0.092 0.000 1.031 142 I CA -0.296 61.029 61.300 0.043 0.000 1.293 142 I CB 0.912 38.950 38.000 0.063 0.000 1.403 142 I HN 0.674 nan 8.210 nan 0.000 0.484 143 Q N 5.373 125.213 119.800 0.067 0.000 2.453 143 Q HA -0.228 4.113 4.340 0.001 0.000 0.294 143 Q C 0.327 176.500 176.000 0.288 0.000 1.295 143 Q CA 1.092 57.036 55.803 0.234 0.000 0.853 143 Q CB -0.923 28.032 28.738 0.363 0.000 1.193 143 Q HN 0.911 nan 8.270 nan 0.000 0.461 144 M N -4.960 114.668 119.600 0.047 0.000 2.193 144 M HA 0.249 4.730 4.480 0.001 0.000 0.365 144 M C 0.896 177.115 176.300 -0.135 0.000 0.877 144 M CA 0.536 55.923 55.300 0.145 0.000 1.077 144 M CB -0.134 32.582 32.600 0.193 0.000 1.967 144 M HN 0.060 nan 8.290 nan 0.000 0.668 145 L N 0.050 121.034 121.223 -0.399 0.000 2.353 145 L HA -0.075 4.266 4.340 0.001 0.000 0.220 145 L C 1.563 178.141 176.870 -0.488 0.000 1.133 145 L CA 1.356 55.961 54.840 -0.393 0.000 0.798 145 L CB -0.813 41.014 42.059 -0.387 0.000 0.922 145 L HN 0.383 nan 8.230 nan 0.000 0.445 146 Y N -1.897 118.098 120.300 -0.508 0.000 2.483 146 Y HA -0.215 4.336 4.550 0.002 0.000 0.291 146 Y C 1.425 176.873 175.900 -0.753 0.000 1.143 146 Y CA 0.802 58.483 58.100 -0.698 0.000 1.289 146 Y CB -0.589 37.302 38.460 -0.948 0.000 0.983 146 Y HN 0.179 nan 8.280 nan 0.000 0.556 147 Y N -1.399 118.887 120.300 -0.023 0.000 2.555 147 Y HA 0.382 4.933 4.550 0.001 0.000 0.259 147 Y C 0.079 175.923 175.900 -0.093 0.000 1.179 147 Y CA -0.742 57.298 58.100 -0.101 0.000 1.230 147 Y CB 0.194 38.591 38.460 -0.104 0.000 1.146 147 Y HN -0.263 nan 8.280 nan 0.000 0.526 148 V N 0.788 120.686 119.914 -0.026 0.000 2.483 148 V HA 0.380 4.500 4.120 0.001 0.000 0.295 148 V C 0.909 176.977 176.094 -0.043 0.000 1.035 148 V CA -0.192 62.100 62.300 -0.014 0.000 0.896 148 V CB 1.226 33.042 31.823 -0.011 0.000 0.986 148 V HN 0.360 nan 8.190 nan 0.000 0.447 149 K N 2.628 123.009 120.400 -0.032 0.000 1.984 149 K HA -0.069 4.252 4.320 0.001 0.000 0.209 149 K C 0.920 177.495 176.600 -0.041 0.000 1.046 149 K CA 1.717 57.977 56.287 -0.044 0.000 0.934 149 K CB -0.158 32.318 32.500 -0.040 0.000 0.717 149 K HN 0.727 nan 8.250 nan 0.000 0.438 150 D N 0.019 120.402 120.400 -0.029 0.000 2.485 150 D HA 0.310 4.951 4.640 0.001 0.000 0.229 150 D C 0.807 177.101 176.300 -0.011 0.000 1.101 150 D CA -0.476 53.509 54.000 -0.025 0.000 0.906 150 D CB 0.134 40.917 40.800 -0.027 0.000 1.019 150 D HN 0.327 nan 8.370 nan 0.000 0.516 151 I N 3.415 123.972 120.570 -0.021 0.000 2.179 151 I HA -0.148 4.023 4.170 0.001 0.000 0.242 151 I C -0.709 175.409 176.117 0.002 0.000 1.088 151 I CA 0.783 62.073 61.300 -0.016 0.000 1.357 151 I CB -0.977 36.995 38.000 -0.047 0.000 1.051 151 I HN 0.297 nan 8.210 nan 0.000 0.409 152 P HA -0.136 nan 4.420 nan 0.000 0.217 152 P C 1.488 178.801 177.300 0.021 0.000 1.150 152 P CA 1.658 64.758 63.100 -0.000 0.000 0.832 152 P CB 0.016 31.710 31.700 -0.009 0.000 0.787 153 A N -0.939 121.892 122.820 0.017 0.000 1.898 153 A HA -0.161 4.160 4.320 0.001 0.000 0.216 153 A C 2.216 179.841 177.584 0.069 0.000 1.181 153 A CA 2.298 54.349 52.037 0.023 0.000 0.620 153 A CB -1.844 17.147 19.000 -0.015 0.000 0.819 153 A HN 0.136 nan 8.150 nan 0.000 0.442 154 T N 0.620 115.230 114.554 0.094 0.000 2.746 154 T HA -0.094 4.257 4.350 0.001 0.000 0.267 154 T C 1.832 176.715 174.700 0.303 0.000 1.039 154 T CA 1.469 63.702 62.100 0.222 0.000 1.142 154 T CB -0.405 68.608 68.868 0.242 0.000 0.866 154 T HN 0.357 nan 8.240 nan 0.000 0.444 155 L N 0.495 121.826 121.223 0.181 0.000 1.994 155 L HA -0.138 4.203 4.340 0.001 0.000 0.208 155 L C 2.675 179.641 176.870 0.161 0.000 1.071 155 L CA 1.457 56.390 54.840 0.155 0.000 0.745 155 L CB -0.482 41.609 42.059 0.054 0.000 0.892 155 L HN 0.182 nan 8.230 nan 0.000 0.431 156 K N 0.149 120.616 120.400 0.112 0.000 2.009 156 K HA -0.257 4.064 4.320 0.001 0.000 0.210 156 K C 2.028 178.709 176.600 0.135 0.000 1.049 156 K CA 1.717 58.065 56.287 0.101 0.000 0.929 156 K CB -0.509 32.032 32.500 0.068 0.000 0.714 156 K HN 0.094 nan 8.250 nan 0.000 0.440 157 F N 0.234 120.153 119.950 -0.051 0.000 2.046 157 F HA -0.139 4.389 4.527 0.002 0.000 0.297 157 F C 1.643 177.321 175.800 -0.204 0.000 1.123 157 F CA 1.695 59.580 58.000 -0.192 0.000 1.199 157 F CB -0.627 38.126 39.000 -0.412 0.000 0.972 157 F HN 0.053 nan 8.300 nan 0.000 0.474 158 F N -0.590 119.281 119.950 -0.132 0.000 2.293 158 F HA -0.187 4.340 4.527 0.001 0.000 0.300 158 F C 2.792 178.492 175.800 -0.166 0.000 1.086 158 F CA 1.449 59.292 58.000 -0.261 0.000 1.375 158 F CB -0.814 38.134 39.000 -0.087 0.000 1.045 158 F HN 0.214 nan 8.300 nan 0.000 0.516 159 H N 0.285 119.366 119.070 0.018 0.000 2.389 159 H HA -0.136 4.420 4.556 0.001 0.000 0.299 159 H C 2.219 177.530 175.328 -0.029 0.000 1.081 159 H CA 1.711 57.771 56.048 0.020 0.000 1.345 159 H CB -0.088 29.697 29.762 0.038 0.000 1.393 159 H HN 0.309 nan 8.280 nan 0.000 0.520 160 S N 0.369 116.016 115.700 -0.089 0.000 2.515 160 S HA -0.007 4.464 4.470 0.001 0.000 0.231 160 S C 2.086 176.572 174.600 -0.189 0.000 0.987 160 S CA 0.435 58.556 58.200 -0.131 0.000 0.936 160 S CB -0.467 62.688 63.200 -0.075 0.000 0.766 160 S HN 0.426 nan 8.310 nan 0.000 0.528 161 L N 0.590 121.678 121.223 -0.224 0.000 2.591 161 L HA 0.340 4.681 4.340 0.001 0.000 0.228 161 L C 0.378 177.278 176.870 0.050 0.000 1.133 161 L CA -0.003 54.797 54.840 -0.067 0.000 0.880 161 L CB -0.371 41.674 42.059 -0.024 0.000 1.033 161 L HN 0.278 nan 8.230 nan 0.000 0.450 162 L N 0.713 121.898 121.223 -0.063 0.000 2.418 162 L HA 0.180 4.520 4.340 0.001 0.000 0.274 162 L C 1.205 178.056 176.870 -0.032 0.000 1.135 162 L CA -0.309 54.510 54.840 -0.035 0.000 0.870 162 L CB 0.702 42.675 42.059 -0.142 0.000 1.154 162 L HN 0.032 nan 8.230 nan 0.000 0.462 163 G N 2.377 111.188 108.800 0.018 0.000 2.489 163 G HA2 0.156 4.117 3.960 0.001 0.000 0.271 163 G HA3 0.156 4.117 3.960 0.001 0.000 0.271 163 G C -0.202 174.698 174.900 -0.001 0.000 1.427 163 G CA -0.454 44.643 45.100 -0.005 0.000 1.057 163 G HN 0.492 nan 8.290 nan 0.000 0.532 164 T N 1.557 116.110 114.554 -0.002 0.000 2.834 164 T HA 0.165 4.516 4.350 0.001 0.000 0.298 164 T C 0.510 175.226 174.700 0.026 0.000 0.966 164 T CA 0.288 62.393 62.100 0.009 0.000 1.141 164 T CB 0.246 69.115 68.868 0.002 0.000 0.905 164 T HN 0.573 nan 8.240 nan 0.000 0.535 165 N N -0.119 118.606 118.700 0.041 0.000 2.753 165 N HA -0.177 4.564 4.740 0.001 0.000 0.251 165 N C 0.116 175.676 175.510 0.084 0.000 1.097 165 N CA 0.952 54.039 53.050 0.061 0.000 0.786 165 N CB -1.331 37.189 38.487 0.055 0.000 1.137 165 N HN 0.814 nan 8.380 nan 0.000 0.566 166 A N 0.161 123.032 122.820 0.085 0.000 2.287 166 A HA 0.637 4.958 4.320 0.001 0.000 0.273 166 A C 0.580 178.268 177.584 0.174 0.000 1.091 166 A CA 0.116 52.232 52.037 0.132 0.000 0.817 166 A CB 1.052 20.120 19.000 0.114 0.000 1.069 166 A HN 0.173 nan 8.150 nan 0.000 0.492 167 K N -0.390 120.175 120.400 0.276 0.000 2.482 167 K HA 0.571 4.892 4.320 0.001 0.000 0.257 167 K C -1.334 175.401 176.600 0.225 0.000 0.969 167 K CA -0.488 55.980 56.287 0.301 0.000 0.842 167 K CB 2.453 35.192 32.500 0.399 0.000 1.359 167 K HN 0.750 nan 8.250 nan 0.000 0.441 168 M N 2.913 122.598 119.600 0.141 0.000 2.321 168 M HA 0.377 4.858 4.480 0.001 0.000 0.315 168 M C -1.904 174.418 176.300 0.037 0.000 1.052 168 M CA -1.122 54.162 55.300 -0.026 0.000 0.936 168 M CB 1.310 33.926 32.600 0.026 0.000 1.639 168 M HN 0.552 nan 8.290 nan 0.000 0.433 169 L N 6.778 127.944 121.223 -0.095 0.000 2.313 169 L HA 0.716 5.056 4.340 0.001 0.000 0.283 169 L C -1.765 175.109 176.870 0.007 0.000 1.013 169 L CA -0.205 54.676 54.840 0.069 0.000 0.816 169 L CB 1.441 43.618 42.059 0.197 0.000 1.236 169 L HN 0.752 nan 8.230 nan 0.000 0.419 170 I N 6.037 126.619 120.570 0.021 0.000 2.545 170 I HA 0.484 4.655 4.170 0.001 0.000 0.292 170 I C -0.795 175.259 176.117 -0.104 0.000 1.040 170 I CA -0.545 60.725 61.300 -0.051 0.000 1.068 170 I CB 2.068 40.030 38.000 -0.062 0.000 1.251 170 I HN 0.500 nan 8.210 nan 0.000 0.424 171 I N 6.678 127.148 120.570 -0.167 0.000 2.466 171 I HA 0.602 4.773 4.170 0.001 0.000 0.289 171 I C -0.674 175.314 176.117 -0.214 0.000 1.026 171 I CA -0.826 60.296 61.300 -0.297 0.000 1.078 171 I CB 2.070 39.836 38.000 -0.390 0.000 1.249 171 I HN 0.316 nan 8.210 nan 0.000 0.429 172 V N 3.290 123.089 119.914 -0.191 0.000 3.206 172 V HA 0.605 4.726 4.120 0.001 0.000 0.305 172 V C -0.130 175.988 176.094 0.040 0.000 1.257 172 V CA -1.050 61.213 62.300 -0.062 0.000 1.057 172 V CB 1.533 33.264 31.823 -0.154 0.000 1.075 172 V HN 0.499 nan 8.190 nan 0.000 0.443 173 V N -0.504 119.539 119.914 0.215 0.000 2.843 173 V HA 0.537 4.658 4.120 0.001 0.000 0.305 173 V C 0.789 176.959 176.094 0.127 0.000 1.065 173 V CA 0.682 63.077 62.300 0.160 0.000 1.116 173 V CB 0.867 32.766 31.823 0.126 0.000 0.968 173 V HN 1.450 nan 8.190 nan 0.000 0.487 174 S N 2.823 118.585 115.700 0.103 0.000 2.592 174 S HA 0.439 4.909 4.470 0.001 0.000 0.271 174 S C 1.449 176.087 174.600 0.065 0.000 1.326 174 S CA 0.065 58.313 58.200 0.079 0.000 1.024 174 S CB 0.937 64.181 63.200 0.074 0.000 0.921 174 S HN 1.447 nan 8.310 nan 0.000 0.527 175 G N 1.261 110.096 108.800 0.057 0.000 2.509 175 G HA2 -0.101 3.859 3.960 0.001 0.000 0.218 175 G HA3 -0.101 3.859 3.960 0.001 0.000 0.218 175 G C 1.219 176.115 174.900 -0.006 0.000 1.124 175 G CA 0.756 45.881 45.100 0.042 0.000 0.776 175 G HN 0.945 nan 8.290 nan 0.000 0.547 176 S N 0.012 115.704 115.700 -0.013 0.000 2.557 176 S HA 0.279 4.749 4.470 0.001 0.000 0.223 176 S C 1.138 175.673 174.600 -0.109 0.000 0.969 176 S CA 0.320 58.487 58.200 -0.056 0.000 0.927 176 S CB -0.037 63.146 63.200 -0.028 0.000 0.806 176 S HN 0.408 nan 8.310 nan 0.000 0.489 177 S N 0.414 116.056 115.700 -0.097 0.000 2.624 177 S HA 0.587 5.058 4.470 0.001 0.000 0.263 177 S C 1.442 175.822 174.600 -0.367 0.000 1.287 177 S CA -0.102 58.000 58.200 -0.164 0.000 0.990 177 S CB 0.657 63.872 63.200 0.025 0.000 0.950 177 S HN 0.311 nan 8.310 nan 0.000 0.561 178 G N -0.270 108.112 108.800 -0.696 0.000 2.443 178 G HA2 -0.107 3.854 3.960 0.001 0.000 0.219 178 G HA3 -0.107 3.854 3.960 0.001 0.000 0.219 178 G C 0.838 175.374 174.900 -0.607 0.000 1.131 178 G CA 0.141 44.644 45.100 -0.995 0.000 0.775 178 G HN 0.854 nan 8.290 nan 0.000 0.547 179 W N 0.790 121.841 121.300 -0.415 0.000 2.358 179 W HA -0.027 4.633 4.660 0.001 0.000 0.303 179 W C 2.300 178.224 176.519 -0.992 0.000 1.208 179 W CA 0.854 57.739 57.345 -0.766 0.000 1.274 179 W CB -0.022 28.789 29.460 -1.081 0.000 1.138 179 W HN 0.183 nan 8.180 nan 0.000 0.515 180 D N 0.819 121.002 120.400 -0.361 0.000 2.117 180 D HA -0.182 4.459 4.640 0.001 0.000 0.197 180 D C 1.613 177.826 176.300 -0.145 0.000 0.987 180 D CA 1.435 55.339 54.000 -0.161 0.000 0.829 180 D CB 0.182 40.939 40.800 -0.071 0.000 0.961 180 D HN 0.049 nan 8.370 nan 0.000 0.460 181 K N 0.442 120.668 120.400 -0.290 0.000 2.057 181 K HA -0.054 4.267 4.320 0.001 0.000 0.206 181 K C 1.947 178.473 176.600 -0.123 0.000 1.050 181 K CA 0.299 56.373 56.287 -0.355 0.000 0.935 181 K CB -0.722 31.270 32.500 -0.847 0.000 0.715 181 K HN 0.142 nan 8.250 nan 0.000 0.439 182 L N -0.292 120.925 121.223 -0.010 0.000 2.017 182 L HA -0.121 4.220 4.340 0.001 0.000 0.208 182 L C 1.599 178.645 176.870 0.293 0.000 1.073 182 L CA 1.665 56.743 54.840 0.396 0.000 0.745 182 L CB -0.435 41.809 42.059 0.307 0.000 0.894 182 L HN 0.252 nan 8.230 nan 0.000 0.432 183 W N 0.369 121.678 121.300 0.014 0.000 2.402 183 W HA -0.103 4.558 4.660 0.001 0.000 0.286 183 W C 2.516 178.931 176.519 -0.173 0.000 1.221 183 W CA 0.986 58.152 57.345 -0.299 0.000 1.257 183 W CB -0.827 28.236 29.460 -0.662 0.000 1.120 183 W HN 0.251 nan 8.180 nan 0.000 0.551 184 K N 0.248 120.732 120.400 0.138 0.000 2.031 184 K HA -0.133 4.188 4.320 0.001 0.000 0.205 184 K C 2.047 178.660 176.600 0.021 0.000 1.049 184 K CA 1.299 57.631 56.287 0.076 0.000 0.939 184 K CB -0.275 32.251 32.500 0.043 0.000 0.717 184 K HN -0.036 nan 8.250 nan 0.000 0.438 185 K N -0.376 120.033 120.400 0.014 0.000 2.186 185 K HA -0.055 4.266 4.320 0.001 0.000 0.202 185 K C 0.874 177.236 176.600 -0.395 0.000 1.052 185 K CA 1.074 57.263 56.287 -0.165 0.000 0.965 185 K CB 0.301 32.717 32.500 -0.141 0.000 0.746 185 K HN 0.131 nan 8.250 nan 0.000 0.457 186 Y N -1.321 118.910 120.300 -0.115 0.000 2.453 186 Y HA 0.260 4.811 4.550 0.001 0.000 0.247 186 Y C 1.852 177.379 175.900 -0.621 0.000 1.124 186 Y CA -0.094 57.762 58.100 -0.408 0.000 1.243 186 Y CB 0.536 38.621 38.460 -0.625 0.000 1.213 186 Y HN 0.100 nan 8.280 nan 0.000 0.523 187 G N 0.950 109.675 108.800 -0.126 0.000 2.553 187 G HA2 -0.398 3.563 3.960 0.001 0.000 0.218 187 G HA3 -0.398 3.563 3.960 0.001 0.000 0.218 187 G C 1.915 176.899 174.900 0.139 0.000 1.195 187 G CA 1.827 46.984 45.100 0.094 0.000 0.779 187 G HN 0.448 nan 8.290 nan 0.000 0.577 188 S N 0.437 116.187 115.700 0.082 0.000 2.420 188 S HA -0.114 4.357 4.470 0.001 0.000 0.237 188 S C 2.143 176.802 174.600 0.098 0.000 1.023 188 S CA 1.487 59.741 58.200 0.089 0.000 0.991 188 S CB -0.235 62.995 63.200 0.050 0.000 0.792 188 S HN 0.439 nan 8.310 nan 0.000 0.488 189 R N -0.204 120.329 120.500 0.054 0.000 2.317 189 R HA 0.423 4.764 4.340 0.001 0.000 0.208 189 R C -0.165 176.337 176.300 0.335 0.000 0.914 189 R CA -0.091 56.093 56.100 0.141 0.000 1.060 189 R CB -0.014 30.365 30.300 0.132 0.000 1.015 189 R HN 0.441 nan 8.270 nan 0.000 0.498 190 F N 1.949 122.036 119.950 0.227 0.000 2.399 190 F HA 0.342 4.870 4.527 0.001 0.000 0.328 190 F C -1.580 174.317 175.800 0.160 0.000 1.084 190 F CA -2.963 55.164 58.000 0.212 0.000 1.053 190 F CB 1.187 40.336 39.000 0.250 0.000 1.209 190 F HN -0.174 nan 8.300 nan 0.000 0.502 191 P HA 0.035 nan 4.420 nan 0.000 0.276 191 P C -1.317 176.077 177.300 0.156 0.000 1.253 191 P CA -0.271 62.940 63.100 0.185 0.000 0.766 191 P CB 1.021 32.799 31.700 0.131 0.000 0.845 192 Q N 1.383 121.247 119.800 0.108 0.000 2.230 192 Q HA 0.509 4.850 4.340 0.001 0.000 0.253 192 Q C -0.022 175.988 176.000 0.017 0.000 0.919 192 Q CA -0.052 55.775 55.803 0.040 0.000 0.908 192 Q CB 1.511 30.246 28.738 -0.005 0.000 1.245 192 Q HN 0.618 nan 8.270 nan 0.000 0.437 193 D N 0.756 121.146 120.400 -0.017 0.000 2.505 193 D HA 0.188 4.829 4.640 0.001 0.000 0.249 193 D C 0.308 176.533 176.300 -0.124 0.000 1.082 193 D CA -0.627 53.349 54.000 -0.040 0.000 0.839 193 D CB 0.907 nan 40.800 nan 0.000 1.317 193 D HN 0.560 nan 8.370 nan 0.000 0.497 194 D N 0.518 120.854 120.400 -0.106 0.000 2.379 194 D HA -0.001 4.640 4.640 0.001 0.000 0.243 194 D C 1.689 177.901 176.300 -0.147 0.000 1.088 194 D CA 0.698 54.627 54.000 -0.118 0.000 0.925 194 D CB -0.115 40.636 40.800 -0.082 0.000 0.888 194 D HN 0.599 nan 8.370 nan 0.000 0.529 195 L N -0.560 120.539 121.223 -0.208 0.000 2.477 195 L HA 0.311 4.652 4.340 0.001 0.000 0.220 195 L C 1.378 178.095 176.870 -0.255 0.000 1.106 195 L CA 0.579 55.269 54.840 -0.250 0.000 0.851 195 L CB -0.737 41.104 42.059 -0.363 0.000 0.994 195 L HN 0.438 nan 8.230 nan 0.000 0.462 196 C N 0.464 119.572 119.300 -0.320 0.000 2.698 196 C HA 0.718 5.179 4.460 0.001 0.000 0.309 196 C C -0.720 174.057 174.990 -0.355 0.000 1.186 196 C CA -0.225 58.608 59.018 -0.308 0.000 1.474 196 C CB 1.244 28.742 27.740 -0.404 0.000 2.020 196 C HN 0.828 nan 8.230 nan 0.000 0.474 197 Q N 4.210 123.802 119.800 -0.347 0.000 2.356 197 Q HA 0.517 4.857 4.340 0.001 0.000 0.270 197 Q C -1.577 174.197 176.000 -0.376 0.000 1.058 197 Q CA -0.614 54.956 55.803 -0.388 0.000 0.802 197 Q CB 1.310 29.913 28.738 -0.224 0.000 1.303 197 Q HN 0.778 nan 8.270 nan 0.000 0.444 198 Y N 2.009 122.091 120.300 -0.365 0.000 2.597 198 Y HA 0.225 4.776 4.550 0.001 0.000 0.336 198 Y C 0.195 175.999 175.900 -0.159 0.000 1.216 198 Y CA -0.342 57.419 58.100 -0.566 0.000 1.463 198 Y CB 0.638 38.747 38.460 -0.585 0.000 1.303 198 Y HN 0.454 nan 8.280 nan 0.000 0.576 199 I N 2.181 122.888 120.570 0.228 0.000 2.743 199 I HA 0.199 4.370 4.170 0.001 0.000 0.292 199 I C -0.331 176.033 176.117 0.411 0.000 1.343 199 I CA -0.614 60.823 61.300 0.229 0.000 1.038 199 I CB 2.016 40.019 38.000 0.004 0.000 1.311 199 I HN 0.678 nan 8.210 nan 0.000 0.426 200 T N -0.201 114.514 114.554 0.269 0.000 2.887 200 T HA 0.387 4.738 4.350 0.001 0.000 0.292 200 T C 1.048 175.810 174.700 0.102 0.000 1.087 200 T CA 0.062 62.306 62.100 0.239 0.000 1.009 200 T CB 1.730 70.735 68.868 0.229 0.000 1.203 200 T HN 0.576 nan 8.240 nan 0.000 0.518 201 S N 0.123 115.868 115.700 0.075 0.000 2.419 201 S HA -0.156 4.315 4.470 0.001 0.000 0.235 201 S C 1.258 175.875 174.600 0.027 0.000 1.019 201 S CA 1.333 59.551 58.200 0.031 0.000 0.982 201 S CB -0.833 62.394 63.200 0.045 0.000 0.789 201 S HN 0.723 nan 8.310 nan 0.000 0.490 202 D N 2.362 122.793 120.400 0.051 0.000 2.092 202 D HA -0.110 4.531 4.640 0.001 0.000 0.193 202 D C 1.706 178.023 176.300 0.028 0.000 0.994 202 D CA 1.551 55.578 54.000 0.045 0.000 0.828 202 D CB -0.530 40.304 40.800 0.057 0.000 0.963 202 D HN 0.465 nan 8.370 nan 0.000 0.450 203 D N 0.296 120.718 120.400 0.036 0.000 2.117 203 D HA -0.105 4.536 4.640 0.001 0.000 0.197 203 D C 2.436 178.721 176.300 -0.024 0.000 0.987 203 D CA 0.442 54.452 54.000 0.017 0.000 0.829 203 D CB -0.187 40.632 40.800 0.032 0.000 0.961 203 D HN 0.253 nan 8.370 nan 0.000 0.460 204 L N 1.000 122.196 121.223 -0.046 0.000 2.017 204 L HA -0.153 4.188 4.340 0.001 0.000 0.208 204 L C 2.866 179.635 176.870 -0.169 0.000 1.073 204 L CA 1.720 56.498 54.840 -0.105 0.000 0.745 204 L CB -1.045 40.943 42.059 -0.119 0.000 0.894 204 L HN 0.161 nan 8.230 nan 0.000 0.432 205 T N -3.356 111.106 114.554 -0.153 0.000 2.915 205 T HA -0.205 4.146 4.350 0.001 0.000 0.269 205 T C 1.748 176.396 174.700 -0.087 0.000 1.071 205 T CA 0.995 62.971 62.100 -0.207 0.000 1.132 205 T CB -0.200 68.663 68.868 -0.008 0.000 0.878 205 T HN 0.359 nan 8.240 nan 0.000 0.479 206 Q N 0.438 120.216 119.800 -0.038 0.000 2.046 206 Q HA 0.060 4.400 4.340 0.001 0.000 0.200 206 Q C 2.510 178.495 176.000 -0.026 0.000 0.975 206 Q CA 1.607 57.407 55.803 -0.006 0.000 0.836 206 Q CB -0.342 28.398 28.738 0.003 0.000 0.896 206 Q HN 0.550 nan 8.270 nan 0.000 0.428 207 M N 0.192 119.760 119.600 -0.053 0.000 2.117 207 M HA -0.187 4.294 4.480 0.001 0.000 0.262 207 M C 2.122 178.380 176.300 -0.071 0.000 1.065 207 M CA 1.398 56.666 55.300 -0.054 0.000 1.114 207 M CB -0.276 32.288 32.600 -0.060 0.000 1.361 207 M HN 0.206 nan 8.290 nan 0.000 0.408 208 L N -0.202 120.934 121.223 -0.145 0.000 2.046 208 L HA -0.232 4.109 4.340 0.001 0.000 0.208 208 L C 2.024 178.891 176.870 -0.005 0.000 1.077 208 L CA 0.976 55.716 54.840 -0.167 0.000 0.747 208 L CB -0.749 40.990 42.059 -0.534 0.000 0.896 208 L HN 0.253 nan 8.230 nan 0.000 0.432 209 D N 0.053 120.482 120.400 0.049 0.000 2.092 209 D HA -0.177 4.463 4.640 0.001 0.000 0.193 209 D C 1.955 178.289 176.300 0.056 0.000 0.994 209 D CA 1.146 55.220 54.000 0.122 0.000 0.828 209 D CB -0.318 40.547 40.800 0.109 0.000 0.963 209 D HN 0.218 nan 8.370 nan 0.000 0.450 210 N N 0.192 118.906 118.700 0.023 0.000 2.289 210 N HA -0.065 4.676 4.740 0.001 0.000 0.184 210 N C 1.851 177.362 175.510 0.003 0.000 1.016 210 N CA 0.252 53.309 53.050 0.012 0.000 0.872 210 N CB -0.086 38.403 38.487 0.004 0.000 0.973 210 N HN 0.277 nan 8.380 nan 0.000 0.433 211 L N -0.451 120.767 121.223 -0.007 0.000 2.418 211 L HA 0.080 4.421 4.340 0.001 0.000 0.218 211 L C 1.158 178.014 176.870 -0.024 0.000 1.125 211 L CA 0.416 55.242 54.840 -0.023 0.000 0.835 211 L CB -0.267 41.765 42.059 -0.045 0.000 0.953 211 L HN 0.209 nan 8.230 nan 0.000 0.454 212 G N 0.608 109.412 108.800 0.006 0.000 2.147 212 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 212 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 212 G C 0.141 175.044 174.900 0.006 0.000 1.005 212 G CA -0.166 44.943 45.100 0.015 0.000 0.713 212 G HN 0.207 nan 8.290 nan 0.000 0.515 213 L N -0.348 120.882 121.223 0.012 0.000 2.375 213 L HA 0.482 4.823 4.340 0.001 0.000 0.271 213 L C 0.873 177.846 176.870 0.171 0.000 1.107 213 L CA -0.739 54.101 54.840 0.001 0.000 0.806 213 L CB 1.204 43.215 42.059 -0.081 0.000 1.146 213 L HN 0.158 nan 8.230 nan 0.000 0.447 214 K N 2.556 123.036 120.400 0.133 0.000 2.234 214 K HA 0.397 4.717 4.320 0.001 0.000 0.282 214 K C -1.265 175.452 176.600 0.196 0.000 1.039 214 K CA -0.211 56.138 56.287 0.103 0.000 0.928 214 K CB 0.649 33.187 32.500 0.063 0.000 1.039 214 K HN 0.458 nan 8.250 nan 0.000 0.470 215 Y N -0.522 119.805 120.300 0.045 0.000 2.689 215 Y HA 0.493 5.044 4.550 0.002 0.000 0.333 215 Y C -1.492 174.421 175.900 0.022 0.000 1.208 215 Y CA -1.196 56.940 58.100 0.060 0.000 1.055 215 Y CB 1.271 39.766 38.460 0.059 0.000 1.304 215 Y HN 0.492 nan 8.280 nan 0.000 0.455 216 E N 0.722 120.985 120.200 0.105 0.000 2.314 216 E HA 0.527 4.878 4.350 0.001 0.000 0.272 216 E C -1.895 174.725 176.600 0.034 0.000 0.884 216 E CA -1.019 55.319 56.400 -0.103 0.000 0.753 216 E CB 2.838 32.378 29.700 -0.266 0.000 1.213 216 E HN 0.826 nan 8.360 nan 0.000 0.432 217 C N 3.943 123.212 119.300 -0.051 0.000 2.340 217 C HA 0.611 5.072 4.460 0.001 0.000 0.323 217 C C -1.297 173.710 174.990 0.029 0.000 1.260 217 C CA -0.443 58.642 59.018 0.111 0.000 1.464 217 C CB -0.761 27.101 27.740 0.203 0.000 2.156 217 C HN 0.699 nan 8.230 nan 0.000 0.476 218 Y N 3.309 123.758 120.300 0.247 0.000 2.429 218 Y HA 0.602 5.153 4.550 0.001 0.000 0.342 218 Y C 0.037 176.115 175.900 0.297 0.000 1.004 218 Y CA -0.945 57.300 58.100 0.242 0.000 1.075 218 Y CB 1.114 39.733 38.460 0.264 0.000 1.214 218 Y HN 0.499 nan 8.280 nan 0.000 0.455 219 D N 2.353 122.989 120.400 0.394 0.000 2.252 219 D HA 0.633 5.274 4.640 0.001 0.000 0.245 219 D C -1.087 175.398 176.300 0.308 0.000 1.009 219 D CA -0.359 53.842 54.000 0.336 0.000 0.870 219 D CB 1.979 42.903 40.800 0.206 0.000 1.251 219 D HN 0.429 nan 8.370 nan 0.000 0.460 220 L N 2.113 123.543 121.223 0.346 0.000 2.439 220 L HA 0.292 4.632 4.340 0.001 0.000 0.270 220 L C -0.922 176.081 176.870 0.222 0.000 0.972 220 L CA -1.138 53.859 54.840 0.262 0.000 0.836 220 L CB 2.008 44.228 42.059 0.268 0.000 1.255 220 L HN 0.180 nan 8.230 nan 0.000 0.404 221 L N 3.128 124.436 121.223 0.143 0.000 2.490 221 L HA 0.351 4.692 4.340 0.001 0.000 0.274 221 L C 0.098 177.039 176.870 0.119 0.000 1.201 221 L CA 1.110 56.013 54.840 0.106 0.000 0.869 221 L CB 1.088 43.186 42.059 0.065 0.000 1.123 221 L HN 0.654 nan 8.230 nan 0.000 0.484 222 S N 2.742 118.513 115.700 0.117 0.000 2.564 222 S HA 0.896 5.366 4.470 0.001 0.000 0.274 222 S C -0.639 174.025 174.600 0.107 0.000 1.124 222 S CA 0.028 58.303 58.200 0.125 0.000 0.869 222 S CB 1.424 64.730 63.200 0.176 0.000 1.105 222 S HN 1.030 nan 8.310 nan 0.000 0.472 223 T N 0.746 115.357 114.554 0.094 0.000 2.916 223 T HA 0.700 5.051 4.350 0.001 0.000 0.292 223 T C -0.686 174.092 174.700 0.129 0.000 1.064 223 T CA -0.810 61.347 62.100 0.095 0.000 1.011 223 T CB 1.595 70.496 68.868 0.056 0.000 1.152 223 T HN 0.680 nan 8.240 nan 0.000 0.510 224 M N 2.698 122.407 119.600 0.183 0.000 2.053 224 M HA 0.285 4.766 4.480 0.001 0.000 0.297 224 M C -1.167 175.211 176.300 0.131 0.000 0.921 224 M CA -0.571 54.849 55.300 0.201 0.000 0.918 224 M CB 1.216 34.047 32.600 0.385 0.000 1.499 224 M HN 0.780 nan 8.290 nan 0.000 0.422 225 D N 6.170 126.617 120.400 0.079 0.000 2.348 225 D HA 0.109 4.750 4.640 0.001 0.000 0.259 225 D C 0.717 177.006 176.300 -0.018 0.000 1.296 225 D CA 0.097 54.124 54.000 0.046 0.000 0.931 225 D CB 0.343 41.175 40.800 0.053 0.000 1.067 225 D HN 0.770 nan 8.370 nan 0.000 0.503 226 I N 0.588 121.139 120.570 -0.032 0.000 3.891 226 I HA 0.083 4.253 4.170 0.001 0.000 0.331 226 I C 1.404 177.462 176.117 -0.098 0.000 1.406 226 I CA -0.605 60.597 61.300 -0.163 0.000 1.139 226 I CB 0.246 38.070 38.000 -0.293 0.000 1.056 226 I HN -0.022 nan 8.210 nan 0.000 0.399 227 S N 2.008 117.723 115.700 0.024 0.000 2.369 227 S HA -0.243 4.228 4.470 0.001 0.000 0.225 227 S C 1.496 176.151 174.600 0.092 0.000 1.043 227 S CA 2.258 60.538 58.200 0.134 0.000 1.074 227 S CB -0.470 62.770 63.200 0.066 0.000 0.962 227 S HN 0.593 nan 8.310 nan 0.000 0.433 228 D N 0.733 121.105 120.400 -0.046 0.000 2.239 228 D HA -0.127 4.513 4.640 0.001 0.000 0.202 228 D C 1.804 178.070 176.300 -0.058 0.000 0.993 228 D CA 0.933 54.898 54.000 -0.058 0.000 0.874 228 D CB -0.587 40.129 40.800 -0.140 0.000 0.922 228 D HN 0.409 nan 8.370 nan 0.000 0.464 229 C N -0.067 119.094 119.300 -0.231 0.000 2.443 229 C HA -0.112 4.349 4.460 0.001 0.000 0.290 229 C C 1.666 176.516 174.990 -0.233 0.000 1.476 229 C CA 0.028 58.843 59.018 -0.338 0.000 1.772 229 C CB -1.637 25.389 27.740 -1.189 0.000 1.714 229 C HN 0.176 nan 8.230 nan 0.000 0.562 230 F N -0.109 119.919 119.950 0.130 0.000 2.647 230 F HA 0.433 4.961 4.527 0.001 0.000 0.300 230 F C 0.546 176.400 175.800 0.090 0.000 1.106 230 F CA -0.130 57.950 58.000 0.133 0.000 1.313 230 F CB -0.152 38.889 39.000 0.069 0.000 1.007 230 F HN 0.038 nan 8.300 nan 0.000 0.536 231 I N 0.235 120.912 120.570 0.178 0.000 2.406 231 I HA 0.282 4.452 4.170 0.001 0.000 0.290 231 I C 0.271 176.436 176.117 0.079 0.000 0.999 231 I CA -0.785 60.584 61.300 0.114 0.000 1.124 231 I CB 1.064 39.111 38.000 0.078 0.000 1.289 231 I HN 0.107 nan 8.210 nan 0.000 0.441 232 D N 4.343 124.778 120.400 0.059 0.000 2.472 232 D HA 0.354 4.995 4.640 0.001 0.000 0.248 232 D C 1.300 177.609 176.300 0.015 0.000 1.174 232 D CA 0.511 54.527 54.000 0.027 0.000 0.883 232 D CB 0.520 nan 40.800 nan 0.000 1.149 232 D HN 1.103 nan 8.370 nan 0.000 0.488 233 G N 1.910 110.712 108.800 0.003 0.000 2.189 233 G HA2 -0.309 3.652 3.960 0.001 0.000 0.267 233 G HA3 -0.309 3.652 3.960 0.001 0.000 0.267 233 G C 0.650 175.557 174.900 0.011 0.000 0.975 233 G CA 0.348 45.448 45.100 -0.001 0.000 0.644 233 G HN 0.991 nan 8.290 nan 0.000 0.537 234 N N 1.353 120.067 118.700 0.024 0.000 2.411 234 N HA 0.380 5.121 4.740 0.001 0.000 0.265 234 N C 1.496 177.019 175.510 0.021 0.000 1.266 234 N CA 1.415 54.478 53.050 0.021 0.000 0.889 234 N CB 0.525 39.027 38.487 0.025 0.000 1.069 234 N HN 0.725 nan 8.380 nan 0.000 0.476 235 E N 4.160 124.367 120.200 0.012 0.000 2.007 235 E HA -0.286 4.065 4.350 0.001 0.000 0.203 235 E C 1.514 178.119 176.600 0.009 0.000 1.020 235 E CA 1.688 58.096 56.400 0.013 0.000 0.845 235 E CB -1.051 nan 29.700 nan 0.000 0.779 235 E HN 0.849 nan 8.360 nan 0.000 0.466 236 N N 1.113 119.802 118.700 -0.018 0.000 2.258 236 N HA -0.138 4.603 4.740 0.001 0.000 0.187 236 N C 2.206 177.672 175.510 -0.073 0.000 1.012 236 N CA 1.624 54.638 53.050 -0.060 0.000 0.870 236 N CB -0.518 37.882 38.487 -0.145 0.000 0.977 236 N HN 0.449 nan 8.380 nan 0.000 0.434 237 G N 1.005 109.785 108.800 -0.034 0.000 2.480 237 G HA2 -0.245 3.716 3.960 0.001 0.000 0.216 237 G HA3 -0.245 3.716 3.960 0.001 0.000 0.216 237 G C 1.249 176.248 174.900 0.165 0.000 1.200 237 G CA 0.938 46.045 45.100 0.010 0.000 0.782 237 G HN 0.358 nan 8.290 nan 0.000 0.554 238 D N 0.542 121.061 120.400 0.199 0.000 2.149 238 D HA -0.079 4.562 4.640 0.001 0.000 0.198 238 D C 2.665 179.078 176.300 0.188 0.000 0.990 238 D CA 0.522 54.666 54.000 0.240 0.000 0.839 238 D CB -0.180 40.682 40.800 0.103 0.000 0.948 238 D HN 0.282 nan 8.370 nan 0.000 0.460 239 L N 0.459 121.739 121.223 0.095 0.000 2.042 239 L HA -0.170 4.171 4.340 0.001 0.000 0.210 239 L C 2.572 179.485 176.870 0.071 0.000 1.076 239 L CA 0.838 55.718 54.840 0.067 0.000 0.749 239 L CB -0.340 41.736 42.059 0.029 0.000 0.893 239 L HN 0.047 nan 8.230 nan 0.000 0.432 240 L N -2.595 118.637 121.223 0.015 0.000 2.240 240 L HA -0.155 4.186 4.340 0.001 0.000 0.211 240 L C 2.328 179.157 176.870 -0.069 0.000 1.106 240 L CA 0.958 55.779 54.840 -0.032 0.000 0.793 240 L CB -0.502 41.458 42.059 -0.165 0.000 0.927 240 L HN 0.330 nan 8.230 nan 0.000 0.446 241 W N 1.446 122.691 121.300 -0.091 0.000 2.354 241 W HA -0.254 4.407 4.660 0.001 0.000 0.315 241 W C 2.807 179.222 176.519 -0.174 0.000 1.206 241 W CA 1.914 59.172 57.345 -0.146 0.000 1.290 241 W CB -0.670 28.773 29.460 -0.027 0.000 1.152 241 W HN 0.308 nan 8.180 nan 0.000 0.489 242 D N -0.550 119.970 120.400 0.199 0.000 2.123 242 D HA -0.286 4.355 4.640 0.001 0.000 0.196 242 D C 1.586 177.890 176.300 0.008 0.000 0.992 242 D CA 1.561 55.614 54.000 0.089 0.000 0.833 242 D CB -1.024 39.842 40.800 0.110 0.000 0.954 242 D HN 0.167 nan 8.370 nan 0.000 0.455 243 F N 0.708 120.606 119.950 -0.086 0.000 2.075 243 F HA 0.029 4.557 4.527 0.001 0.000 0.297 243 F C 2.352 178.111 175.800 -0.067 0.000 1.113 243 F CA 1.215 59.158 58.000 -0.095 0.000 1.218 243 F CB -0.388 38.553 39.000 -0.098 0.000 0.984 243 F HN 0.122 nan 8.300 nan 0.000 0.472 244 L N -0.278 120.860 121.223 -0.141 0.000 2.127 244 L HA -0.232 4.109 4.340 0.001 0.000 0.211 244 L C 2.246 178.927 176.870 -0.315 0.000 1.089 244 L CA 1.944 56.626 54.840 -0.263 0.000 0.757 244 L CB -1.065 40.661 42.059 -0.555 0.000 0.899 244 L HN 0.373 nan 8.230 nan 0.000 0.434 245 T N -4.620 109.597 114.554 -0.560 0.000 3.022 245 T HA 0.240 4.590 4.350 0.001 0.000 0.250 245 T C 0.933 175.142 174.700 -0.819 0.000 1.060 245 T CA 0.578 61.987 62.100 -1.152 0.000 1.013 245 T CB 0.171 68.211 68.868 -1.381 0.000 0.982 245 T HN 0.359 nan 8.240 nan 0.000 0.508 246 E N -0.305 119.633 120.200 -0.437 0.000 2.320 246 E HA -0.113 4.238 4.350 0.001 0.000 0.234 246 E C 0.224 176.671 176.600 -0.255 0.000 1.183 246 E CA 1.074 57.274 56.400 -0.334 0.000 0.713 246 E CB -2.820 26.740 29.700 -0.234 0.000 1.226 246 E HN 1.129 nan 8.360 nan 0.000 0.382 247 T N -1.582 112.862 114.554 -0.183 0.000 3.041 247 T HA 0.486 4.837 4.350 0.001 0.000 0.321 247 T C -0.051 174.663 174.700 0.023 0.000 1.184 247 T CA 0.253 62.320 62.100 -0.056 0.000 1.050 247 T CB 1.128 69.996 68.868 0.000 0.000 1.159 247 T HN 0.983 nan 8.240 nan 0.000 0.469 248 C N 5.204 124.523 119.300 0.032 0.000 2.638 248 C HA 0.297 4.758 4.460 0.001 0.000 0.410 248 C C 0.980 176.003 174.990 0.056 0.000 1.404 248 C CA -0.343 58.702 59.018 0.045 0.000 1.651 248 C CB -1.641 26.119 27.740 0.033 0.000 2.495 248 C HN 1.026 nan 8.230 nan 0.000 0.606 249 N N 1.176 119.913 118.700 0.062 0.000 2.727 249 N HA -0.220 4.521 4.740 0.001 0.000 0.251 249 N C 0.160 175.686 175.510 0.027 0.000 1.040 249 N CA 0.672 53.743 53.050 0.035 0.000 0.712 249 N CB -1.114 37.372 38.487 -0.002 0.000 0.912 249 N HN 0.848 nan 8.380 nan 0.000 0.545 250 F N 1.268 121.176 119.950 -0.070 0.000 2.126 250 F HA -0.250 4.278 4.527 0.002 0.000 0.299 250 F C 2.376 178.041 175.800 -0.224 0.000 1.096 250 F CA 2.491 60.423 58.000 -0.113 0.000 1.255 250 F CB -0.643 38.316 39.000 -0.068 0.000 0.997 250 F HN 0.440 nan 8.300 nan 0.000 0.479 251 N N -0.200 118.318 118.700 -0.304 0.000 2.364 251 N HA 0.020 4.760 4.740 0.001 0.000 0.183 251 N C 1.751 177.030 175.510 -0.384 0.000 1.022 251 N CA 1.525 54.272 53.050 -0.505 0.000 0.883 251 N CB -0.894 37.353 38.487 -0.400 0.000 0.965 251 N HN 0.538 nan 8.380 nan 0.000 0.438 252 A N -1.747 120.914 122.820 -0.265 0.000 1.963 252 A HA 0.479 4.799 4.320 0.001 0.000 0.207 252 A C 2.470 179.943 177.584 -0.186 0.000 1.243 252 A CA 1.883 53.804 52.037 -0.193 0.000 0.728 252 A CB -0.585 18.346 19.000 -0.115 0.000 0.895 252 A HN 0.614 nan 8.150 nan 0.000 0.467 253 T N -1.015 113.430 114.554 -0.181 0.000 3.044 253 T HA 0.631 4.981 4.350 0.001 0.000 0.250 253 T C 0.900 175.494 174.700 -0.177 0.000 1.081 253 T CA 0.792 62.810 62.100 -0.135 0.000 1.040 253 T CB -0.318 68.512 68.868 -0.063 0.000 0.962 253 T HN 0.648 nan 8.240 nan 0.000 0.506 254 A N 2.084 124.692 122.820 -0.354 0.000 2.354 254 A HA 0.595 4.916 4.320 0.001 0.000 0.269 254 A C -2.466 174.934 177.584 -0.306 0.000 1.109 254 A CA -1.281 50.511 52.037 -0.409 0.000 0.800 254 A CB 0.020 18.367 19.000 -1.088 0.000 1.045 254 A HN 0.190 nan 8.150 nan 0.000 0.489 255 P HA 0.113 nan 4.420 nan 0.000 0.264 255 P C -1.950 175.275 177.300 -0.125 0.000 1.193 255 P CA -0.728 62.314 63.100 -0.095 0.000 0.763 255 P CB 0.239 31.929 31.700 -0.016 0.000 0.810 256 P HA -0.238 nan 4.420 nan 0.000 0.216 256 P C 0.944 178.212 177.300 -0.055 0.000 1.150 256 P CA 1.585 64.622 63.100 -0.105 0.000 0.843 256 P CB -0.072 31.582 31.700 -0.076 0.000 0.787 257 D N -1.326 119.065 120.400 -0.016 0.000 2.194 257 D HA -0.133 4.508 4.640 0.001 0.000 0.204 257 D C 1.789 178.131 176.300 0.069 0.000 0.964 257 D CA 0.538 54.553 54.000 0.025 0.000 0.846 257 D CB -0.975 39.843 40.800 0.031 0.000 0.962 257 D HN 0.002 nan 8.370 nan 0.000 0.490 258 L N 0.091 121.360 121.223 0.076 0.000 2.044 258 L HA 0.072 4.413 4.340 0.001 0.000 0.205 258 L C 2.351 179.325 176.870 0.173 0.000 1.075 258 L CA 1.324 56.271 54.840 0.180 0.000 0.747 258 L CB -0.712 41.476 42.059 0.215 0.000 0.903 258 L HN -0.086 nan 8.230 nan 0.000 0.435 259 R N 0.257 120.760 120.500 0.006 0.000 2.083 259 R HA -0.124 4.217 4.340 0.001 0.000 0.237 259 R C 2.090 178.402 176.300 0.021 0.000 1.137 259 R CA 1.747 57.796 56.100 -0.085 0.000 0.951 259 R CB -0.978 29.105 30.300 -0.363 0.000 0.851 259 R HN 0.542 nan 8.270 nan 0.000 0.434 260 A N 0.658 123.490 122.820 0.020 0.000 1.858 260 A HA -0.182 4.139 4.320 0.001 0.000 0.216 260 A C 2.192 179.844 177.584 0.113 0.000 1.190 260 A CA 1.660 53.733 52.037 0.060 0.000 0.617 260 A CB -0.633 18.390 19.000 0.037 0.000 0.827 260 A HN 0.538 nan 8.150 nan 0.000 0.443 261 E N -0.738 119.540 120.200 0.130 0.000 2.033 261 E HA -0.239 4.112 4.350 0.001 0.000 0.199 261 E C 1.941 178.653 176.600 0.186 0.000 1.011 261 E CA 1.588 58.092 56.400 0.173 0.000 0.815 261 E CB -0.238 29.600 29.700 0.231 0.000 0.755 261 E HN 0.419 nan 8.360 nan 0.000 0.451 262 L N 0.531 121.842 121.223 0.147 0.000 2.083 262 L HA -0.044 4.297 4.340 0.001 0.000 0.209 262 L C 2.197 179.113 176.870 0.076 0.000 1.083 262 L CA 2.268 57.046 54.840 -0.104 0.000 0.752 262 L CB -0.895 41.041 42.059 -0.204 0.000 0.899 262 L HN 0.231 nan 8.230 nan 0.000 0.433 263 G N -1.080 107.880 108.800 0.266 0.000 2.450 263 G HA2 -0.328 3.632 3.960 0.001 0.000 0.220 263 G HA3 -0.328 3.632 3.960 0.001 0.000 0.220 263 G C 1.681 176.773 174.900 0.321 0.000 1.130 263 G CA 1.266 46.619 45.100 0.421 0.000 0.760 263 G HN 0.535 nan 8.290 nan 0.000 0.557 264 K N 0.614 121.112 120.400 0.163 0.000 2.076 264 K HA 0.043 4.364 4.320 0.001 0.000 0.204 264 K C 2.089 178.699 176.600 0.016 0.000 1.051 264 K CA 1.524 57.863 56.287 0.088 0.000 0.949 264 K CB -0.816 31.727 32.500 0.071 0.000 0.726 264 K HN 0.221 nan 8.250 nan 0.000 0.443 265 D N 0.875 121.237 120.400 -0.064 0.000 2.104 265 D HA -0.093 4.547 4.640 0.001 0.000 0.194 265 D C 1.874 177.955 176.300 -0.364 0.000 0.994 265 D CA 1.189 55.011 54.000 -0.297 0.000 0.830 265 D CB -0.119 40.321 40.800 -0.600 0.000 0.959 265 D HN 0.360 nan 8.370 nan 0.000 0.452 266 L N 0.343 121.411 121.223 -0.257 0.000 2.351 266 L HA -0.250 4.091 4.340 0.001 0.000 0.220 266 L C 2.744 179.682 176.870 0.114 0.000 1.127 266 L CA 1.413 56.234 54.840 -0.032 0.000 0.786 266 L CB -0.622 41.445 42.059 0.012 0.000 0.914 266 L HN 0.131 nan 8.230 nan 0.000 0.443 267 Q N -0.551 119.273 119.800 0.040 0.000 2.339 267 Q HA 0.024 4.365 4.340 0.001 0.000 0.205 267 Q C 0.980 176.988 176.000 0.013 0.000 0.925 267 Q CA 0.405 56.188 55.803 -0.033 0.000 0.898 267 Q CB -0.093 nan 28.738 nan 0.000 1.013 267 Q HN 0.323 nan 8.270 nan 0.000 0.504 268 E N 0.560 120.794 120.200 0.057 0.000 2.398 268 E HA 0.100 4.451 4.350 0.001 0.000 0.263 268 E C -1.714 174.974 176.600 0.146 0.000 1.046 268 E CA -2.308 54.156 56.400 0.107 0.000 0.908 268 E CB 1.228 31.024 29.700 0.160 0.000 0.963 268 E HN 0.102 nan 8.360 nan 0.000 0.431 269 P HA -0.166 nan 4.420 nan 0.000 0.219 269 P C 1.081 178.400 177.300 0.031 0.000 1.146 269 P CA 2.119 65.247 63.100 0.046 0.000 0.808 269 P CB 0.291 32.004 31.700 0.021 0.000 0.779 270 E N -1.312 118.938 120.200 0.083 0.000 2.153 270 E HA -0.179 4.172 4.350 0.001 0.000 0.194 270 E C 1.469 177.927 176.600 -0.237 0.000 0.988 270 E CA 1.246 57.612 56.400 -0.056 0.000 0.811 270 E CB -1.554 28.132 29.700 -0.023 0.000 0.746 270 E HN 0.282 nan 8.360 nan 0.000 0.466 271 F N -0.438 119.452 119.950 -0.099 0.000 2.514 271 F HA 0.361 4.889 4.527 0.002 0.000 0.281 271 F C 1.126 176.743 175.800 -0.305 0.000 1.060 271 F CA 0.452 58.337 58.000 -0.190 0.000 1.397 271 F CB 0.687 39.726 39.000 0.065 0.000 1.129 271 F HN 0.016 nan 8.300 nan 0.000 0.620 272 S N -1.144 114.612 115.700 0.095 0.000 2.697 272 S HA 0.849 5.320 4.470 0.001 0.000 0.289 272 S C -0.846 173.761 174.600 0.012 0.000 1.149 272 S CA -0.688 57.529 58.200 0.028 0.000 0.850 272 S CB 1.841 65.132 63.200 0.152 0.000 1.151 272 S HN 0.147 nan 8.310 nan 0.000 0.491 273 A N 0.992 123.813 122.820 0.002 0.000 2.386 273 A HA 0.813 5.134 4.320 0.001 0.000 0.308 273 A C -1.138 176.448 177.584 0.004 0.000 1.128 273 A CA -0.776 51.259 52.037 -0.003 0.000 0.789 273 A CB 1.075 20.067 19.000 -0.013 0.000 1.325 273 A HN 0.633 nan 8.150 nan 0.000 0.437 274 K N 0.508 120.905 120.400 -0.006 0.000 2.274 274 K HA 0.612 4.933 4.320 0.001 0.000 0.262 274 K C -0.566 176.030 176.600 -0.006 0.000 0.961 274 K CA -0.420 55.861 56.287 -0.010 0.000 0.833 274 K CB 1.710 34.194 32.500 -0.027 0.000 1.102 274 K HN 0.680 nan 8.250 nan 0.000 0.436 275 K N 1.958 122.357 120.400 -0.001 0.000 2.575 275 K HA 0.474 4.795 4.320 0.001 0.000 0.236 275 K C 0.185 176.785 176.600 0.001 0.000 0.976 275 K CA 0.066 56.354 56.287 0.001 0.000 0.985 275 K CB 0.550 33.054 32.500 0.007 0.000 1.198 275 K HN 0.786 nan 8.250 nan 0.000 0.464 276 E N 0.096 120.294 120.200 -0.003 0.000 2.553 276 E HA 0.009 4.360 4.350 0.001 0.000 0.264 276 E C 1.758 178.355 176.600 -0.004 0.000 1.068 276 E CA 1.804 58.202 56.400 -0.003 0.000 0.774 276 E CB -2.690 nan 29.700 nan 0.000 1.349 276 E HN 2.679 nan 8.360 nan 0.000 0.404 277 G N -3.388 105.405 108.800 -0.011 0.000 2.199 277 G HA2 0.204 4.165 3.960 0.001 0.000 0.254 277 G HA3 0.204 4.165 3.960 0.001 0.000 0.254 277 G C 0.881 175.774 174.900 -0.012 0.000 0.982 277 G CA 1.564 46.653 45.100 -0.018 0.000 0.632 277 G HN 2.225 nan 8.290 nan 0.000 0.529 278 K N -0.206 120.196 120.400 0.002 0.000 2.249 278 K HA 0.911 5.232 4.320 0.001 0.000 0.280 278 K C 0.305 176.918 176.600 0.022 0.000 1.033 278 K CA 0.320 56.618 56.287 0.018 0.000 0.946 278 K CB 0.984 33.497 32.500 0.021 0.000 1.005 278 K HN 1.902 nan 8.250 nan 0.000 0.469 279 V N 2.799 122.743 119.914 0.051 0.000 2.368 279 V HA 0.586 4.707 4.120 0.001 0.000 0.266 279 V C -0.014 176.131 176.094 0.085 0.000 1.045 279 V CA -0.675 61.670 62.300 0.075 0.000 0.899 279 V CB 0.226 nan 31.823 nan 0.000 1.006 279 V HN 0.744 nan 8.190 nan 0.000 0.470 280 L N 6.107 127.372 121.223 0.071 0.000 2.276 280 L HA 0.463 4.804 4.340 0.001 0.000 0.286 280 L C -0.364 176.564 176.870 0.097 0.000 1.024 280 L CA -0.471 54.415 54.840 0.077 0.000 0.826 280 L CB 1.259 43.343 42.059 0.042 0.000 1.211 280 L HN 0.734 nan 8.230 nan 0.000 0.422 281 F N 3.967 123.888 119.950 -0.048 0.000 2.456 281 F HA 0.156 4.684 4.527 0.001 0.000 0.358 281 F C 0.993 176.731 175.800 -0.104 0.000 1.095 281 F CA -0.308 57.626 58.000 -0.109 0.000 1.216 281 F CB 0.575 39.449 39.000 -0.210 0.000 1.125 281 F HN 0.446 nan 8.300 nan 0.000 0.549 282 N N 4.736 122.981 118.700 -0.758 0.000 2.423 282 N HA -0.110 4.631 4.740 0.001 0.000 0.275 282 N C -0.293 174.935 175.510 -0.471 0.000 1.283 282 N CA 0.404 53.138 53.050 -0.527 0.000 0.932 282 N CB -0.244 37.933 38.487 -0.517 0.000 1.185 282 N HN 0.727 nan 8.380 nan 0.000 0.483 283 N N 2.023 120.696 118.700 -0.045 0.000 2.328 283 N HA 0.089 4.829 4.740 0.001 0.000 0.247 283 N C -0.854 174.804 175.510 0.247 0.000 1.165 283 N CA -0.341 52.875 53.050 0.276 0.000 0.873 283 N CB 0.280 39.046 38.487 0.465 0.000 1.125 283 N HN 0.262 nan 8.380 nan 0.000 0.513 284 T N 1.285 115.909 114.554 0.117 0.000 2.891 284 T HA 0.014 4.364 4.350 0.001 0.000 0.296 284 T C 0.221 175.013 174.700 0.153 0.000 1.025 284 T CA 0.525 62.700 62.100 0.125 0.000 1.149 284 T CB 0.171 69.078 68.868 0.065 0.000 1.007 284 T HN 0.150 nan 8.240 nan 0.000 0.528 285 L N 2.511 123.830 121.223 0.160 0.000 2.334 285 L HA 0.561 4.901 4.340 0.001 0.000 0.272 285 L C 0.366 177.250 176.870 0.024 0.000 1.020 285 L CA -0.856 54.004 54.840 0.033 0.000 0.812 285 L CB 1.764 43.765 42.059 -0.097 0.000 1.264 285 L HN 0.511 nan 8.230 nan 0.000 0.439 286 S N 1.078 116.693 115.700 -0.142 0.000 2.473 286 S HA 0.671 5.142 4.470 0.001 0.000 0.307 286 S C -0.975 173.481 174.600 -0.241 0.000 1.094 286 S CA -0.445 57.753 58.200 -0.004 0.000 1.070 286 S CB 0.999 64.225 63.200 0.044 0.000 1.019 286 S HN 0.224 nan 8.310 nan 0.000 0.480 287 F N 2.418 122.377 119.950 0.014 0.000 2.402 287 F HA 0.550 5.078 4.527 0.001 0.000 0.355 287 F C 0.002 175.929 175.800 0.211 0.000 1.123 287 F CA -0.851 57.089 58.000 -0.100 0.000 1.021 287 F CB 0.666 39.274 39.000 -0.654 0.000 1.160 287 F HN 0.330 nan 8.300 nan 0.000 0.451 288 I N 4.198 124.927 120.570 0.266 0.000 2.362 288 I HA 0.414 4.585 4.170 0.001 0.000 0.289 288 I C -0.862 175.452 176.117 0.330 0.000 0.994 288 I CA -0.888 60.590 61.300 0.296 0.000 1.158 288 I CB 1.636 39.707 38.000 0.117 0.000 1.315 288 I HN 0.193 nan 8.210 nan 0.000 0.451 289 V N 7.729 127.909 119.914 0.443 0.000 2.347 289 V HA 0.436 4.557 4.120 0.001 0.000 0.280 289 V C 0.073 176.370 176.094 0.339 0.000 1.021 289 V CA -0.410 62.135 62.300 0.408 0.000 0.847 289 V CB 1.530 33.659 31.823 0.510 0.000 0.990 289 V HN 0.479 nan 8.190 nan 0.000 0.444 290 I N 4.612 125.351 120.570 0.283 0.000 2.354 290 I HA 0.430 4.601 4.170 0.001 0.000 0.292 290 I C 0.193 176.466 176.117 0.259 0.000 0.989 290 I CA -0.575 60.892 61.300 0.277 0.000 1.188 290 I CB 1.492 39.635 38.000 0.238 0.000 1.342 290 I HN 0.504 nan 8.210 nan 0.000 0.457 291 E N 4.258 124.606 120.200 0.247 0.000 2.319 291 E HA 0.496 4.846 4.350 0.001 0.000 0.268 291 E C -0.001 176.741 176.600 0.236 0.000 1.050 291 E CA -0.462 56.064 56.400 0.209 0.000 0.878 291 E CB 1.435 31.234 29.700 0.165 0.000 1.066 291 E HN 0.652 nan 8.360 nan 0.000 0.406 292 A N 0.000 122.905 122.820 0.142 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.062 52.037 0.041 0.000 0.836 292 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486