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 1n5l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAXXXXXR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 L N 5.866 127.065 121.223 -0.040 0.000 2.265 2 L HA 0.695 5.035 4.340 0.000 0.000 0.289 2 L C -1.244 175.605 176.870 -0.035 0.000 1.033 2 L CA 0.054 54.853 54.840 -0.068 0.000 0.814 2 L CB 0.804 42.805 42.059 -0.097 0.000 1.203 2 L HN 0.603 nan 8.230 nan 0.000 0.423 3 I N 5.172 125.720 120.570 -0.036 0.000 2.406 3 I HA 0.603 4.773 4.170 0.000 0.000 0.290 3 I C -0.129 175.959 176.117 -0.048 0.000 0.999 3 I CA -0.674 60.640 61.300 0.023 0.000 1.124 3 I CB 1.848 39.892 38.000 0.072 0.000 1.289 3 I HN 0.742 nan 8.210 nan 0.000 0.441 4 A N 7.802 130.586 122.820 -0.061 0.000 2.288 4 A HA 0.725 5.045 4.320 0.000 0.000 0.320 4 A C -0.572 176.988 177.584 -0.041 0.000 1.217 4 A CA -0.492 51.506 52.037 -0.065 0.000 0.840 4 A CB 0.646 19.616 19.000 -0.050 0.000 1.179 4 A HN 0.531 nan 8.150 nan 0.000 0.504 5 I N 2.918 123.489 120.570 0.002 0.000 2.321 5 I HA 0.366 4.536 4.170 0.000 0.000 0.291 5 I C -0.010 176.123 176.117 0.026 0.000 0.998 5 I CA -0.110 61.189 61.300 -0.002 0.000 1.227 5 I CB 0.933 38.938 38.000 0.009 0.000 1.368 5 I HN 0.633 nan 8.210 nan 0.000 0.466 6 E N 3.752 123.939 120.200 -0.021 0.000 2.299 6 E HA 0.873 5.223 4.350 0.000 0.000 0.260 6 E C -0.052 176.424 176.600 -0.207 0.000 0.944 6 E CA -0.735 55.643 56.400 -0.038 0.000 0.815 6 E CB 2.901 32.588 29.700 -0.022 0.000 1.252 6 E HN 0.793 nan 8.360 nan 0.000 0.418 7 G N -0.686 107.938 108.800 -0.292 0.000 2.350 7 G HA2 0.231 4.191 3.960 0.000 0.000 0.305 7 G HA3 0.231 4.191 3.960 0.000 0.000 0.305 7 G C -0.436 174.616 174.900 0.253 0.000 1.479 7 G CA -0.383 44.600 45.100 -0.194 0.000 0.949 7 G HN 0.432 nan 8.290 nan 0.000 0.651 8 V N -1.330 118.727 119.914 0.239 0.000 3.441 8 V HA 0.503 4.623 4.120 0.000 0.000 0.300 8 V C 0.307 176.547 176.094 0.243 0.000 1.091 8 V CA -0.538 61.932 62.300 0.282 0.000 1.099 8 V CB 0.714 32.626 31.823 0.148 0.000 1.138 8 V HN 0.661 nan 8.190 nan 0.000 0.471 9 D N 1.287 121.847 120.400 0.267 0.000 2.424 9 D HA 0.354 4.994 4.640 0.000 0.000 0.244 9 D C 1.220 177.596 176.300 0.126 0.000 1.134 9 D CA 1.640 55.756 54.000 0.192 0.000 0.881 9 D CB 0.996 41.914 40.800 0.198 0.000 1.191 9 D HN 1.412 nan 8.370 nan 0.000 0.445 10 G N 1.844 110.704 108.800 0.100 0.000 2.162 10 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 10 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 10 G C 1.112 176.048 174.900 0.059 0.000 0.976 10 G CA 0.573 45.717 45.100 0.072 0.000 0.655 10 G HN 0.673 nan 8.290 nan 0.000 0.533 11 A N -0.384 122.475 122.820 0.066 0.000 2.015 11 A HA 0.476 4.796 4.320 0.000 0.000 0.219 11 A C 2.709 180.310 177.584 0.030 0.000 1.163 11 A CA 2.319 54.383 52.037 0.045 0.000 0.646 11 A CB -0.421 18.606 19.000 0.045 0.000 0.806 11 A HN 2.524 nan 8.150 nan 0.000 0.448 12 G N -1.268 107.552 108.800 0.034 0.000 2.138 12 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 12 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 12 G C 0.757 175.668 174.900 0.017 0.000 0.998 12 G CA 0.591 45.704 45.100 0.022 0.000 0.668 12 G HN 0.456 nan 8.290 nan 0.000 0.516 13 K N 0.012 120.427 120.400 0.025 0.000 2.044 13 K HA -0.148 4.172 4.320 0.000 0.000 0.210 13 K C 2.734 179.343 176.600 0.014 0.000 1.049 13 K CA 1.735 58.034 56.287 0.020 0.000 0.927 13 K CB -0.212 32.309 32.500 0.036 0.000 0.713 13 K HN 0.479 nan 8.250 nan 0.000 0.443 14 R N 0.222 120.733 120.500 0.019 0.000 2.112 14 R HA -0.160 4.180 4.340 0.000 0.000 0.242 14 R C 2.459 178.761 176.300 0.004 0.000 1.137 14 R CA 2.016 58.123 56.100 0.012 0.000 0.944 14 R CB -1.067 29.243 30.300 0.018 0.000 0.857 14 R HN 0.253 nan 8.270 nan 0.000 0.435 15 T N 2.037 116.593 114.554 0.004 0.000 2.708 15 T HA -0.129 4.221 4.350 0.000 0.000 0.266 15 T C 1.847 176.539 174.700 -0.012 0.000 1.037 15 T CA 1.285 63.383 62.100 -0.004 0.000 1.146 15 T CB -0.303 68.564 68.868 -0.003 0.000 0.865 15 T HN 0.102 nan 8.240 nan 0.000 0.435 16 L N 1.371 122.586 121.223 -0.014 0.000 2.042 16 L HA -0.074 4.266 4.340 0.000 0.000 0.210 16 L C 2.423 179.278 176.870 -0.025 0.000 1.076 16 L CA 1.545 56.369 54.840 -0.026 0.000 0.749 16 L CB -0.752 41.292 42.059 -0.024 0.000 0.893 16 L HN 0.085 nan 8.230 nan 0.000 0.432 17 V N -0.208 119.699 119.914 -0.011 0.000 2.407 17 V HA -0.288 3.832 4.120 0.000 0.000 0.248 17 V C 2.484 178.577 176.094 -0.002 0.000 1.055 17 V CA 2.034 64.334 62.300 -0.001 0.000 1.049 17 V CB -0.666 31.156 31.823 -0.001 0.000 0.662 17 V HN 0.530 nan 8.190 nan 0.000 0.455 18 E N 0.113 120.308 120.200 -0.009 0.000 2.017 18 E HA -0.237 4.113 4.350 0.000 0.000 0.193 18 E C 2.321 178.911 176.600 -0.016 0.000 0.997 18 E CA 1.335 57.730 56.400 -0.009 0.000 0.804 18 E CB -0.215 29.480 29.700 -0.009 0.000 0.757 18 E HN 0.562 nan 8.360 nan 0.000 0.448 19 K N 0.480 120.861 120.400 -0.031 0.000 2.063 19 K HA -0.174 4.146 4.320 0.000 0.000 0.208 19 K C 2.199 178.749 176.600 -0.083 0.000 1.048 19 K CA 0.857 57.112 56.287 -0.052 0.000 0.928 19 K CB -0.180 32.284 32.500 -0.060 0.000 0.713 19 K HN 0.019 nan 8.250 nan 0.000 0.442 20 L N 1.086 122.255 121.223 -0.089 0.000 2.093 20 L HA -0.119 4.221 4.340 0.000 0.000 0.208 20 L C 1.999 178.841 176.870 -0.047 0.000 1.085 20 L CA 1.672 56.414 54.840 -0.162 0.000 0.755 20 L CB -0.403 41.593 42.059 -0.105 0.000 0.904 20 L HN -0.003 nan 8.230 nan 0.000 0.435 21 S N -0.386 115.353 115.700 0.065 0.000 2.368 21 S HA -0.112 4.358 4.470 0.000 0.000 0.225 21 S C 1.905 176.565 174.600 0.099 0.000 1.030 21 S CA 1.088 59.370 58.200 0.137 0.000 0.999 21 S CB -0.926 62.312 63.200 0.063 0.000 0.844 21 S HN 0.671 nan 8.310 nan 0.000 0.459 22 G N 1.521 110.337 108.800 0.027 0.000 2.433 22 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 22 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 22 G C 1.614 176.515 174.900 0.001 0.000 1.186 22 G CA 0.959 46.067 45.100 0.014 0.000 0.779 22 G HN 0.571 nan 8.290 nan 0.000 0.543 23 A N 0.573 123.352 122.820 -0.069 0.000 1.873 23 A HA -0.033 4.287 4.320 0.000 0.000 0.218 23 A C 2.252 179.798 177.584 -0.064 0.000 1.193 23 A CA 1.682 53.643 52.037 -0.127 0.000 0.629 23 A CB -0.792 18.045 19.000 -0.272 0.000 0.826 23 A HN 0.368 nan 8.150 nan 0.000 0.447 24 F N -0.456 119.479 119.950 -0.025 0.000 2.091 24 F HA -0.247 4.280 4.527 0.000 0.000 0.299 24 F C 2.762 178.560 175.800 -0.002 0.000 1.103 24 F CA 1.717 59.707 58.000 -0.016 0.000 1.228 24 F CB -0.168 38.821 39.000 -0.018 0.000 0.984 24 F HN 0.143 nan 8.300 nan 0.000 0.477 25 R N 0.006 120.629 120.500 0.205 0.000 2.120 25 R HA -0.116 4.224 4.340 0.000 0.000 0.234 25 R C 2.369 178.717 176.300 0.080 0.000 1.123 25 R CA 0.983 57.155 56.100 0.120 0.000 0.975 25 R CB -0.640 29.715 30.300 0.092 0.000 0.866 25 R HN 0.270 nan 8.270 nan 0.000 0.446 26 A N 1.309 124.164 122.820 0.059 0.000 1.933 26 A HA -0.056 4.264 4.320 0.000 0.000 0.218 26 A C 2.073 179.679 177.584 0.037 0.000 1.175 26 A CA 1.589 53.645 52.037 0.031 0.000 0.628 26 A CB -0.377 18.626 19.000 0.004 0.000 0.814 26 A HN 0.359 nan 8.150 nan 0.000 0.444 27 A N -1.405 121.449 122.820 0.058 0.000 2.327 27 A HA 0.435 4.755 4.320 0.000 0.000 0.228 27 A C 1.615 179.240 177.584 0.069 0.000 1.275 27 A CA 0.978 53.052 52.037 0.062 0.000 0.875 27 A CB -1.306 17.743 19.000 0.082 0.000 0.925 27 A HN 1.872 nan 8.150 nan 0.000 0.493 28 G N -0.261 108.577 108.800 0.064 0.000 2.155 28 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 28 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 28 G C 0.213 175.147 174.900 0.058 0.000 0.983 28 G CA 0.343 45.475 45.100 0.053 0.000 0.676 28 G HN 0.678 nan 8.290 nan 0.000 0.528 29 R N 0.692 121.242 120.500 0.084 0.000 2.312 29 R HA 0.520 4.860 4.340 0.000 0.000 0.311 29 R C 0.641 176.981 176.300 0.067 0.000 1.004 29 R CA 0.139 56.275 56.100 0.059 0.000 0.902 29 R CB 1.341 31.668 30.300 0.045 0.000 1.073 29 R HN 0.473 nan 8.270 nan 0.000 0.457 30 S N 1.193 116.931 115.700 0.063 0.000 2.531 30 S HA 0.300 4.770 4.470 0.000 0.000 0.279 30 S C 0.219 174.920 174.600 0.168 0.000 1.305 30 S CA -0.741 57.545 58.200 0.143 0.000 1.058 30 S CB 1.055 64.331 63.200 0.128 0.000 0.899 30 S HN 0.293 nan 8.310 nan 0.000 0.493 31 V N 2.107 122.114 119.914 0.155 0.000 2.680 31 V HA 0.871 4.991 4.120 0.000 0.000 0.309 31 V C 0.104 176.049 176.094 -0.248 0.000 1.052 31 V CA -0.601 61.689 62.300 -0.018 0.000 0.908 31 V CB 1.632 33.462 31.823 0.012 0.000 1.001 31 V HN 1.244 nan 8.190 nan 0.000 0.431 32 A N 2.494 125.058 122.820 -0.426 0.000 2.414 32 A HA 0.940 5.260 4.320 0.000 0.000 0.306 32 A C -0.257 177.143 177.584 -0.306 0.000 1.054 32 A CA -0.394 51.274 52.037 -0.616 0.000 0.724 32 A CB 1.989 20.337 19.000 -1.086 0.000 1.267 32 A HN 0.994 nan 8.150 nan 0.000 0.418 33 T N -0.570 113.843 114.554 -0.235 0.000 2.893 33 T HA 0.724 5.075 4.350 0.000 0.000 0.291 33 T C -1.012 173.591 174.700 -0.161 0.000 1.028 33 T CA -0.643 61.364 62.100 -0.154 0.000 0.995 33 T CB 1.373 70.181 68.868 -0.101 0.000 1.051 33 T HN 1.410 nan 8.240 nan 0.000 0.470 34 L N 1.722 122.850 121.223 -0.158 0.000 2.464 34 L HA 0.864 5.204 4.340 0.000 0.000 0.266 34 L C -0.978 175.727 176.870 -0.274 0.000 0.965 34 L CA -0.665 54.036 54.840 -0.232 0.000 0.833 34 L CB 1.754 43.662 42.059 -0.251 0.000 1.296 34 L HN 1.175 nan 8.230 nan 0.000 0.405 35 A N 3.774 126.388 122.820 -0.343 0.000 2.337 35 A HA 0.856 5.176 4.320 0.000 0.000 0.329 35 A C -1.477 175.806 177.584 -0.501 0.000 1.146 35 A CA -0.318 51.547 52.037 -0.287 0.000 0.800 35 A CB 0.679 19.587 19.000 -0.153 0.000 1.220 35 A HN 0.523 nan 8.150 nan 0.000 0.472 36 F N 1.328 121.237 119.950 -0.068 0.000 2.508 36 F HA 0.567 5.094 4.527 0.000 0.000 0.325 36 F C -2.161 173.501 175.800 -0.230 0.000 1.090 36 F CA -2.078 55.853 58.000 -0.115 0.000 0.945 36 F CB 2.021 41.009 39.000 -0.019 0.000 1.156 36 F HN 0.313 nan 8.300 nan 0.000 0.463 37 P HA 0.248 nan 4.420 nan 0.000 0.274 37 P C -0.717 176.336 177.300 -0.413 0.000 1.231 37 P CA -0.574 62.440 63.100 -0.143 0.000 0.790 37 P CB 0.561 32.186 31.700 -0.125 0.000 0.951 38 R N 2.174 122.590 120.500 -0.140 0.000 3.688 38 R HA 0.136 4.476 4.340 0.000 0.000 0.194 38 R C -0.122 176.159 176.300 -0.031 0.000 1.677 38 R CA -0.144 55.860 56.100 -0.159 0.000 1.351 38 R CB -0.949 29.304 30.300 -0.078 0.000 1.338 38 R HN 0.577 nan 8.270 nan 0.000 0.731 39 Y N 0.331 120.658 120.300 0.044 0.000 2.712 39 Y HA -0.102 4.449 4.550 0.000 0.000 0.333 39 Y C 1.887 177.802 175.900 0.025 0.000 1.225 39 Y CA 0.616 58.743 58.100 0.045 0.000 1.499 39 Y CB 0.616 39.103 38.460 0.044 0.000 1.288 39 Y HN 0.743 nan 8.280 nan 0.000 0.575 40 G N 1.817 110.736 108.800 0.199 0.000 2.267 40 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 40 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 40 G C 0.713 175.658 174.900 0.076 0.000 0.998 40 G CA 0.297 45.463 45.100 0.109 0.000 0.620 40 G HN 0.547 nan 8.290 nan 0.000 0.529 41 Q N -0.228 119.616 119.800 0.074 0.000 2.171 41 Q HA 0.467 4.807 4.340 0.000 0.000 0.218 41 Q C 0.382 176.420 176.000 0.062 0.000 0.822 41 Q CA 0.903 56.737 55.803 0.051 0.000 0.987 41 Q CB 1.332 30.085 28.738 0.025 0.000 1.144 41 Q HN 0.662 nan 8.270 nan 0.000 0.494 42 S N -0.506 115.242 115.700 0.080 0.000 2.592 42 S HA 0.288 4.758 4.470 0.000 0.000 0.275 42 S C 0.615 175.261 174.600 0.078 0.000 1.169 42 S CA -0.435 57.813 58.200 0.079 0.000 0.958 42 S CB 1.378 64.636 63.200 0.097 0.000 1.095 42 S HN -0.116 nan 8.310 nan 0.000 0.471 43 V N 4.690 124.633 119.914 0.049 0.000 2.427 43 V HA -0.079 4.041 4.120 0.000 0.000 0.248 43 V C 2.784 178.886 176.094 0.013 0.000 1.051 43 V CA 2.465 64.783 62.300 0.030 0.000 1.048 43 V CB -1.082 30.746 31.823 0.009 0.000 0.666 43 V HN 0.950 nan 8.190 nan 0.000 0.456 44 A N 0.065 122.891 122.820 0.010 0.000 1.908 44 A HA -0.150 4.170 4.320 0.000 0.000 0.218 44 A C 2.423 180.004 177.584 -0.006 0.000 1.181 44 A CA 2.180 54.203 52.037 -0.023 0.000 0.627 44 A CB -0.728 18.263 19.000 -0.015 0.000 0.818 44 A HN 0.564 nan 8.150 nan 0.000 0.445 45 A N 0.004 122.875 122.820 0.086 0.000 1.873 45 A HA -0.153 4.167 4.320 0.000 0.000 0.215 45 A C 1.781 179.534 177.584 0.282 0.000 1.186 45 A CA 1.795 53.950 52.037 0.197 0.000 0.616 45 A CB -0.573 18.553 19.000 0.211 0.000 0.823 45 A HN 0.458 nan 8.150 nan 0.000 0.442 46 D N 0.153 120.679 120.400 0.210 0.000 2.117 46 D HA -0.118 4.522 4.640 0.000 0.000 0.197 46 D C 1.837 178.191 176.300 0.090 0.000 0.987 46 D CA 1.159 55.250 54.000 0.152 0.000 0.829 46 D CB -0.368 40.493 40.800 0.101 0.000 0.961 46 D HN 0.516 nan 8.370 nan 0.000 0.460 47 I N 1.019 121.599 120.570 0.018 0.000 2.394 47 I HA -0.210 3.960 4.170 0.000 0.000 0.251 47 I C 2.420 178.515 176.117 -0.036 0.000 1.136 47 I CA 0.693 61.944 61.300 -0.082 0.000 1.425 47 I CB -0.141 37.692 38.000 -0.279 0.000 1.079 47 I HN -0.080 nan 8.210 nan 0.000 0.425 48 A N 0.852 123.636 122.820 -0.061 0.000 1.873 48 A HA -0.142 4.178 4.320 0.000 0.000 0.215 48 A C 2.561 180.152 177.584 0.012 0.000 1.186 48 A CA 1.786 53.740 52.037 -0.139 0.000 0.616 48 A CB -0.751 18.023 19.000 -0.377 0.000 0.823 48 A HN 0.410 nan 8.150 nan 0.000 0.442 49 A N -0.220 122.675 122.820 0.125 0.000 1.877 49 A HA -0.165 4.155 4.320 0.000 0.000 0.216 49 A C 1.905 179.542 177.584 0.088 0.000 1.186 49 A CA 1.715 53.795 52.037 0.071 0.000 0.620 49 A CB -0.563 18.351 19.000 -0.143 0.000 0.822 49 A HN 0.610 nan 8.150 nan 0.000 0.443 50 E N -0.306 119.968 120.200 0.122 0.000 2.153 50 E HA -0.082 4.268 4.350 0.000 0.000 0.194 50 E C 2.219 178.895 176.600 0.127 0.000 0.988 50 E CA 0.922 57.409 56.400 0.145 0.000 0.811 50 E CB -0.251 29.562 29.700 0.190 0.000 0.746 50 E HN 0.631 nan 8.360 nan 0.000 0.466 51 A N 0.863 123.787 122.820 0.173 0.000 1.930 51 A HA -0.112 4.208 4.320 0.000 0.000 0.217 51 A C 2.078 179.654 177.584 -0.014 0.000 1.175 51 A CA 0.840 52.946 52.037 0.114 0.000 0.627 51 A CB -0.478 18.573 19.000 0.087 0.000 0.815 51 A HN 0.159 nan 8.150 nan 0.000 0.443 52 L N -1.267 119.889 121.223 -0.111 0.000 2.456 52 L HA -0.121 4.219 4.340 0.000 0.000 0.224 52 L C 1.289 177.982 176.870 -0.296 0.000 1.148 52 L CA 0.854 55.532 54.840 -0.269 0.000 0.825 52 L CB -0.442 41.354 42.059 -0.438 0.000 0.937 52 L HN 0.507 nan 8.230 nan 0.000 0.450 53 H N -0.994 118.048 119.070 -0.047 0.000 2.507 53 H HA 0.229 4.785 4.556 0.000 0.000 0.294 53 H C 1.384 176.688 175.328 -0.040 0.000 1.064 53 H CA 0.477 56.500 56.048 -0.041 0.000 1.138 53 H CB 0.492 30.222 29.762 -0.054 0.000 1.515 53 H HN 0.277 nan 8.280 nan 0.000 0.547 54 G N 0.283 109.105 108.800 0.038 0.000 2.199 54 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 54 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 54 G C 0.299 175.185 174.900 -0.024 0.000 0.982 54 G CA 0.027 45.136 45.100 0.016 0.000 0.632 54 G HN 0.459 nan 8.290 nan 0.000 0.529 55 E N -0.147 120.011 120.200 -0.069 0.000 2.351 55 E HA 0.480 4.830 4.350 0.000 0.000 0.255 55 E C 0.555 177.033 176.600 -0.204 0.000 1.188 55 E CA -0.519 55.737 56.400 -0.239 0.000 0.940 55 E CB 0.181 29.602 29.700 -0.466 0.000 1.094 55 E HN 0.403 nan 8.360 nan 0.000 0.474 56 H N -0.564 118.505 119.070 -0.001 0.000 2.819 56 H HA -0.189 4.368 4.556 0.000 0.000 0.315 56 H C 0.936 176.262 175.328 -0.003 0.000 1.242 56 H CA 0.588 56.633 56.048 -0.005 0.000 1.157 56 H CB -2.113 27.641 29.762 -0.013 0.000 1.451 56 H HN 0.946 nan 8.280 nan 0.000 0.430 57 G N 1.498 110.329 108.800 0.051 0.000 2.685 57 G HA2 -0.446 3.514 3.960 0.000 0.000 0.329 57 G HA3 -0.446 3.514 3.960 0.000 0.000 0.329 57 G C 0.868 175.793 174.900 0.041 0.000 1.271 57 G CA 1.427 46.550 45.100 0.039 0.000 1.003 57 G HN 0.608 nan 8.290 nan 0.000 0.549 58 D N 1.021 121.445 120.400 0.039 0.000 2.319 58 D HA 0.216 4.856 4.640 0.000 0.000 0.230 58 D C 2.173 178.496 176.300 0.040 0.000 1.094 58 D CA 0.474 54.494 54.000 0.035 0.000 0.856 58 D CB 0.035 40.850 40.800 0.025 0.000 0.915 58 D HN 0.480 nan 8.370 nan 0.000 0.517 59 L N 0.678 121.932 121.223 0.051 0.000 1.956 59 L HA -0.271 4.070 4.340 0.000 0.000 0.216 59 L C 2.298 179.190 176.870 0.036 0.000 1.073 59 L CA 2.016 56.879 54.840 0.039 0.000 0.762 59 L CB -0.476 41.615 42.059 0.053 0.000 0.889 59 L HN 0.200 nan 8.230 nan 0.000 0.433 60 A N -0.746 122.102 122.820 0.046 0.000 2.131 60 A HA -0.208 4.112 4.320 0.000 0.000 0.220 60 A C 2.322 179.960 177.584 0.090 0.000 1.158 60 A CA 1.692 53.765 52.037 0.061 0.000 0.665 60 A CB -0.681 18.349 19.000 0.050 0.000 0.795 60 A HN 0.700 nan 8.150 nan 0.000 0.460 61 S N -0.888 114.853 115.700 0.067 0.000 2.481 61 S HA 0.022 4.492 4.470 0.000 0.000 0.231 61 S C 1.043 175.681 174.600 0.064 0.000 0.996 61 S CA 0.781 59.020 58.200 0.065 0.000 0.942 61 S CB -0.475 62.752 63.200 0.045 0.000 0.768 61 S HN 0.478 nan 8.310 nan 0.000 0.520 62 S N 0.573 116.310 115.700 0.061 0.000 2.422 62 S HA 0.433 4.903 4.470 0.000 0.000 0.298 62 S C 1.005 175.656 174.600 0.085 0.000 1.118 62 S CA -0.749 57.488 58.200 0.062 0.000 1.083 62 S CB 1.070 64.296 63.200 0.043 0.000 0.971 62 S HN 0.191 nan 8.310 nan 0.000 0.478 63 V N 6.154 126.125 119.914 0.096 0.000 2.295 63 V HA -0.150 3.970 4.120 0.000 0.000 0.246 63 V C 1.582 177.673 176.094 -0.005 0.000 1.049 63 V CA 1.876 64.210 62.300 0.057 0.000 1.024 63 V CB -1.023 30.810 31.823 0.017 0.000 0.648 63 V HN 0.955 nan 8.190 nan 0.000 0.447 64 Y N 0.408 120.619 120.300 -0.149 0.000 2.352 64 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 64 Y C 2.427 178.271 175.900 -0.093 0.000 1.136 64 Y CA 0.928 58.867 58.100 -0.269 0.000 1.227 64 Y CB -0.782 37.378 38.460 -0.501 0.000 0.991 64 Y HN 0.190 nan 8.280 nan 0.000 0.545 65 A N -0.429 122.443 122.820 0.087 0.000 1.898 65 A HA -0.152 4.168 4.320 0.000 0.000 0.216 65 A C 2.174 179.760 177.584 0.004 0.000 1.181 65 A CA 1.492 53.559 52.037 0.048 0.000 0.620 65 A CB -0.463 18.551 19.000 0.024 0.000 0.819 65 A HN 0.233 nan 8.150 nan 0.000 0.442 66 M N -0.327 119.279 119.600 0.011 0.000 2.132 66 M HA -0.048 4.432 4.480 0.000 0.000 0.263 66 M C 2.522 178.815 176.300 -0.012 0.000 1.065 66 M CA 1.520 56.782 55.300 -0.062 0.000 1.122 66 M CB -1.562 31.108 32.600 0.117 0.000 1.365 66 M HN 0.469 nan 8.290 nan 0.000 0.411 67 A N -0.172 122.741 122.820 0.155 0.000 1.933 67 A HA -0.147 4.173 4.320 0.000 0.000 0.218 67 A C 2.341 180.083 177.584 0.264 0.000 1.175 67 A CA 2.280 54.486 52.037 0.282 0.000 0.628 67 A CB -1.136 18.008 19.000 0.241 0.000 0.814 67 A HN 0.481 nan 8.150 nan 0.000 0.444 68 T N 0.469 115.165 114.554 0.237 0.000 2.708 68 T HA -0.093 4.257 4.350 0.000 0.000 0.266 68 T C 1.808 176.531 174.700 0.039 0.000 1.037 68 T CA 1.455 63.676 62.100 0.203 0.000 1.146 68 T CB -0.384 68.606 68.868 0.204 0.000 0.865 68 T HN 0.378 nan 8.240 nan 0.000 0.435 69 L N -0.329 120.842 121.223 -0.087 0.000 2.046 69 L HA -0.065 4.275 4.340 0.000 0.000 0.208 69 L C 2.309 179.081 176.870 -0.162 0.000 1.077 69 L CA 1.539 56.266 54.840 -0.189 0.000 0.747 69 L CB -0.608 41.238 42.059 -0.355 0.000 0.896 69 L HN 0.295 nan 8.230 nan 0.000 0.432 70 F N -0.347 119.607 119.950 0.007 0.000 2.186 70 F HA -0.181 4.346 4.527 0.000 0.000 0.299 70 F C 2.632 178.375 175.800 -0.094 0.000 1.090 70 F CA 0.703 58.684 58.000 -0.031 0.000 1.307 70 F CB -0.391 38.589 39.000 -0.035 0.000 1.019 70 F HN 0.033 nan 8.300 nan 0.000 0.489 71 A N 0.306 123.170 122.820 0.074 0.000 1.898 71 A HA -0.113 4.207 4.320 0.000 0.000 0.216 71 A C 2.157 179.698 177.584 -0.071 0.000 1.181 71 A CA 1.165 53.161 52.037 -0.068 0.000 0.620 71 A CB -0.985 17.959 19.000 -0.092 0.000 0.819 71 A HN 0.385 nan 8.150 nan 0.000 0.442 72 L N -0.505 120.703 121.223 -0.026 0.000 2.131 72 L HA -0.186 4.154 4.340 0.000 0.000 0.210 72 L C 2.384 179.254 176.870 -0.001 0.000 1.092 72 L CA 1.635 56.461 54.840 -0.022 0.000 0.759 72 L CB -0.505 41.545 42.059 -0.015 0.000 0.903 72 L HN 0.482 nan 8.230 nan 0.000 0.435 73 D N 0.329 120.747 120.400 0.029 0.000 2.084 73 D HA -0.193 4.447 4.640 0.000 0.000 0.194 73 D C 2.289 178.652 176.300 0.106 0.000 0.990 73 D CA 1.472 55.530 54.000 0.096 0.000 0.826 73 D CB 0.093 40.999 40.800 0.177 0.000 0.971 73 D HN 0.057 nan 8.370 nan 0.000 0.453 74 R N -0.035 120.443 120.500 -0.036 0.000 2.096 74 R HA -0.039 4.301 4.340 0.000 0.000 0.235 74 R C 2.409 178.678 176.300 -0.051 0.000 1.127 74 R CA 1.144 57.141 56.100 -0.172 0.000 0.968 74 R CB -0.402 29.573 30.300 -0.542 0.000 0.861 74 R HN 0.216 nan 8.270 nan 0.000 0.440 75 A N 0.690 123.467 122.820 -0.072 0.000 1.908 75 A HA -0.124 4.196 4.320 0.000 0.000 0.218 75 A C 2.241 179.807 177.584 -0.029 0.000 1.181 75 A CA 1.830 53.830 52.037 -0.062 0.000 0.627 75 A CB -1.000 17.959 19.000 -0.068 0.000 0.818 75 A HN 0.480 nan 8.150 nan 0.000 0.445 76 G N -1.707 107.101 108.800 0.013 0.000 2.776 76 G HA2 0.266 4.226 3.960 0.000 0.000 0.209 76 G HA3 0.266 4.226 3.960 0.000 0.000 0.209 76 G C 0.975 175.919 174.900 0.072 0.000 1.145 76 G CA 0.904 46.023 45.100 0.032 0.000 0.791 76 G HN 0.847 nan 8.290 nan 0.000 0.530 77 A N -0.516 122.372 122.820 0.114 0.000 2.431 77 A HA 0.504 4.824 4.320 0.000 0.000 0.239 77 A C 2.090 179.767 177.584 0.155 0.000 1.230 77 A CA 0.272 52.423 52.037 0.191 0.000 0.928 77 A CB 0.280 19.532 19.000 0.420 0.000 1.006 77 A HN 0.099 nan 8.150 nan 0.000 0.520 78 V N 0.176 120.120 119.914 0.050 0.000 2.252 78 V HA -0.303 3.817 4.120 0.000 0.000 0.249 78 V C 2.415 178.544 176.094 0.059 0.000 1.056 78 V CA 2.384 64.690 62.300 0.009 0.000 1.022 78 V CB -0.936 30.808 31.823 -0.132 0.000 0.641 78 V HN 0.666 nan 8.190 nan 0.000 0.445 79 H N -0.240 118.874 119.070 0.074 0.000 2.423 79 H HA -0.074 4.482 4.556 0.000 0.000 0.297 79 H C 2.497 177.863 175.328 0.064 0.000 1.075 79 H CA 1.739 57.823 56.048 0.059 0.000 1.342 79 H CB -0.638 29.152 29.762 0.046 0.000 1.395 79 H HN 0.399 nan 8.280 nan 0.000 0.530 80 T N 1.084 115.751 114.554 0.189 0.000 2.708 80 T HA -0.061 4.289 4.350 0.000 0.000 0.266 80 T C 2.346 177.115 174.700 0.115 0.000 1.037 80 T CA 1.011 63.189 62.100 0.130 0.000 1.146 80 T CB -0.189 68.742 68.868 0.104 0.000 0.865 80 T HN 0.233 nan 8.240 nan 0.000 0.435 81 I N 0.822 121.475 120.570 0.138 0.000 2.315 81 I HA -0.168 4.003 4.170 0.000 0.000 0.248 81 I C 2.712 178.888 176.117 0.097 0.000 1.117 81 I CA 1.252 62.624 61.300 0.120 0.000 1.404 81 I CB -0.363 37.739 38.000 0.169 0.000 1.071 81 I HN 0.292 nan 8.210 nan 0.000 0.419 82 Q N 0.420 120.291 119.800 0.118 0.000 2.172 82 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 82 Q C 2.361 178.414 176.000 0.088 0.000 0.964 82 Q CA 1.385 57.250 55.803 0.103 0.000 0.855 82 Q CB -0.277 28.542 28.738 0.136 0.000 0.918 82 Q HN 0.618 nan 8.270 nan 0.000 0.444 83 G N 0.671 109.530 108.800 0.098 0.000 2.408 83 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 83 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 83 G C 1.372 176.336 174.900 0.105 0.000 1.150 83 G CA 0.365 45.515 45.100 0.084 0.000 0.776 83 G HN 0.154 nan 8.290 nan 0.000 0.542 84 L N 0.022 121.310 121.223 0.108 0.000 2.044 84 L HA -0.068 4.272 4.340 0.000 0.000 0.205 84 L C 2.956 179.924 176.870 0.164 0.000 1.075 84 L CA 0.647 55.573 54.840 0.144 0.000 0.747 84 L CB -0.562 41.513 42.059 0.026 0.000 0.903 84 L HN 0.207 nan 8.230 nan 0.000 0.435 85 C N 0.043 119.394 119.300 0.086 0.000 2.410 85 C HA -0.178 4.282 4.460 0.000 0.000 0.281 85 C C 3.360 178.387 174.990 0.061 0.000 1.318 85 C CA 1.379 60.432 59.018 0.060 0.000 1.776 85 C CB -1.347 26.411 27.740 0.031 0.000 1.942 85 C HN 0.570 nan 8.230 nan 0.000 0.508 86 R N 0.150 120.688 120.500 0.063 0.000 2.127 86 R HA 0.189 4.529 4.340 0.000 0.000 0.217 86 R C 2.236 178.540 176.300 0.008 0.000 1.074 86 R CA 1.575 57.693 56.100 0.030 0.000 0.991 86 R CB -1.372 28.942 30.300 0.023 0.000 0.895 86 R HN 0.585 nan 8.270 nan 0.000 0.450 87 G N -1.681 107.144 108.800 0.042 0.000 2.939 87 G HA2 0.351 4.311 3.960 0.000 0.000 0.210 87 G HA3 0.351 4.311 3.960 0.000 0.000 0.210 87 G C -0.154 174.518 174.900 -0.380 0.000 1.160 87 G CA 0.183 45.204 45.100 -0.131 0.000 0.770 87 G HN 0.473 nan 8.290 nan 0.000 0.543 88 Y N -1.088 119.193 120.300 -0.033 0.000 2.588 88 Y HA 0.330 4.881 4.550 0.000 0.000 0.343 88 Y C 0.336 176.199 175.900 -0.062 0.000 1.065 88 Y CA -1.405 56.668 58.100 -0.045 0.000 1.038 88 Y CB 1.330 39.760 38.460 -0.050 0.000 1.297 88 Y HN -0.124 nan 8.280 nan 0.000 0.467 89 D N 0.293 120.742 120.400 0.082 0.000 2.149 89 D HA 0.021 4.661 4.640 0.000 0.000 0.201 89 D C -0.237 176.015 176.300 -0.079 0.000 0.972 89 D CA 1.447 55.440 54.000 -0.012 0.000 0.835 89 D CB 0.480 41.259 40.800 -0.034 0.000 0.966 89 D HN 0.101 nan 8.370 nan 0.000 0.476 90 V N 1.550 121.395 119.914 -0.115 0.000 2.525 90 V HA 0.264 4.384 4.120 0.000 0.000 0.299 90 V C -0.199 175.789 176.094 -0.176 0.000 1.034 90 V CA -0.780 61.367 62.300 -0.255 0.000 0.863 90 V CB 2.692 34.136 31.823 -0.632 0.000 0.999 90 V HN -0.258 nan 8.190 nan 0.000 0.423 91 V N 6.359 126.187 119.914 -0.145 0.000 2.384 91 V HA 0.531 4.651 4.120 0.000 0.000 0.287 91 V C -0.206 175.815 176.094 -0.120 0.000 1.020 91 V CA -0.353 61.867 62.300 -0.133 0.000 0.850 91 V CB 1.721 33.489 31.823 -0.091 0.000 0.987 91 V HN 0.686 nan 8.190 nan 0.000 0.436 92 I N 6.112 126.617 120.570 -0.109 0.000 2.378 92 I HA 0.457 4.627 4.170 0.000 0.000 0.291 92 I C -0.648 175.428 176.117 -0.067 0.000 0.992 92 I CA -0.474 60.788 61.300 -0.063 0.000 1.154 92 I CB 1.675 39.669 38.000 -0.009 0.000 1.315 92 I HN 0.340 nan 8.210 nan 0.000 0.448 93 L N 5.230 126.420 121.223 -0.055 0.000 2.296 93 L HA 0.385 4.725 4.340 0.000 0.000 0.286 93 L C -0.257 176.638 176.870 0.041 0.000 1.023 93 L CA -0.618 54.217 54.840 -0.010 0.000 0.812 93 L CB 1.380 43.436 42.059 -0.005 0.000 1.223 93 L HN 0.505 nan 8.230 nan 0.000 0.421 94 D N 5.949 126.371 120.400 0.036 0.000 2.393 94 D HA 0.254 4.894 4.640 0.000 0.000 0.232 94 D C -0.049 176.327 176.300 0.127 0.000 1.192 94 D CA 0.083 54.112 54.000 0.050 0.000 0.882 94 D CB 0.251 41.054 40.800 0.004 0.000 1.038 94 D HN 0.426 nan 8.370 nan 0.000 0.499 95 R N 1.183 121.785 120.500 0.170 0.000 0.959 95 R HA -0.225 4.115 4.340 0.000 0.000 0.432 95 R C -1.472 175.066 176.300 0.396 0.000 1.366 95 R CA 0.130 56.371 56.100 0.236 0.000 1.194 95 R CB -0.857 29.543 30.300 0.167 0.000 3.435 95 R HN 0.577 nan 8.270 nan 0.000 0.516 96 Y N 0.257 120.634 120.300 0.129 0.000 2.989 96 Y HA 0.281 4.831 4.550 0.000 0.000 0.301 96 Y C 1.088 176.987 175.900 -0.002 0.000 1.694 96 Y CA -0.038 58.082 58.100 0.034 0.000 1.088 96 Y CB 0.230 38.745 38.460 0.093 0.000 2.191 96 Y HN 0.163 nan 8.280 nan 0.000 0.409 97 V N 1.392 120.997 119.914 -0.516 0.000 2.317 97 V HA -0.359 3.761 4.120 0.000 0.000 0.251 97 V C 2.239 178.374 176.094 0.068 0.000 1.065 97 V CA 2.873 64.950 62.300 -0.371 0.000 1.049 97 V CB -1.658 29.775 31.823 -0.650 0.000 0.651 97 V HN 0.767 nan 8.190 nan 0.000 0.450 98 A N -0.755 122.268 122.820 0.339 0.000 2.024 98 A HA -0.222 4.098 4.320 0.000 0.000 0.220 98 A C 2.461 180.142 177.584 0.161 0.000 1.164 98 A CA 2.111 54.347 52.037 0.332 0.000 0.643 98 A CB -0.619 18.808 19.000 0.712 0.000 0.806 98 A HN 0.521 nan 8.150 nan 0.000 0.451 99 S N 0.219 116.048 115.700 0.216 0.000 2.359 99 S HA -0.184 4.286 4.470 0.000 0.000 0.224 99 S C 2.032 176.670 174.600 0.063 0.000 1.035 99 S CA 1.505 59.820 58.200 0.193 0.000 1.018 99 S CB -0.446 62.832 63.200 0.131 0.000 0.876 99 S HN 0.707 nan 8.310 nan 0.000 0.448 100 N N 1.486 120.175 118.700 -0.018 0.000 2.104 100 N HA -0.025 4.715 4.740 0.000 0.000 0.190 100 N C 1.679 177.166 175.510 -0.038 0.000 1.024 100 N CA 1.416 54.466 53.050 -0.000 0.000 0.853 100 N CB -0.538 37.955 38.487 0.010 0.000 1.008 100 N HN 0.387 nan 8.380 nan 0.000 0.424 101 A N 0.287 123.023 122.820 -0.140 0.000 1.873 101 A HA 0.073 4.393 4.320 0.000 0.000 0.215 101 A C 2.322 179.692 177.584 -0.356 0.000 1.186 101 A CA 1.920 53.789 52.037 -0.279 0.000 0.616 101 A CB -1.028 17.565 19.000 -0.678 0.000 0.823 101 A HN 0.344 nan 8.150 nan 0.000 0.442 102 A N -1.245 121.296 122.820 -0.465 0.000 1.858 102 A HA -0.073 4.247 4.320 0.000 0.000 0.216 102 A C 2.118 179.375 177.584 -0.545 0.000 1.190 102 A CA 1.611 53.247 52.037 -0.668 0.000 0.617 102 A CB -0.915 17.257 19.000 -1.380 0.000 0.827 102 A HN 0.565 nan 8.150 nan 0.000 0.443 103 Y N 0.764 120.826 120.300 -0.396 0.000 2.181 103 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 103 Y C 3.110 178.841 175.900 -0.282 0.000 1.146 103 Y CA 1.693 59.602 58.100 -0.319 0.000 1.164 103 Y CB -0.418 37.904 38.460 -0.229 0.000 0.982 103 Y HN 0.274 nan 8.280 nan 0.000 0.515 104 S N -0.127 115.532 115.700 -0.069 0.000 2.359 104 S HA -0.264 4.206 4.470 0.000 0.000 0.224 104 S C 2.343 176.838 174.600 -0.176 0.000 1.035 104 S CA 1.114 59.234 58.200 -0.133 0.000 1.018 104 S CB -0.777 62.322 63.200 -0.169 0.000 0.876 104 S HN 0.527 nan 8.310 nan 0.000 0.448 105 A N 1.769 124.472 122.820 -0.194 0.000 1.877 105 A HA 0.059 4.380 4.320 0.000 0.000 0.216 105 A C 2.401 179.864 177.584 -0.203 0.000 1.186 105 A CA 1.848 53.777 52.037 -0.179 0.000 0.620 105 A CB -1.274 17.602 19.000 -0.206 0.000 0.822 105 A HN 0.525 nan 8.150 nan 0.000 0.443 106 A N -0.128 122.525 122.820 -0.279 0.000 1.883 106 A HA -0.221 4.099 4.320 0.000 0.000 0.217 106 A C 2.224 179.618 177.584 -0.316 0.000 1.186 106 A CA 1.696 53.535 52.037 -0.330 0.000 0.624 106 A CB -0.546 18.209 19.000 -0.410 0.000 0.822 106 A HN 0.562 nan 8.150 nan 0.000 0.444 107 R N -0.856 119.498 120.500 -0.243 0.000 2.152 107 R HA 0.006 4.346 4.340 0.000 0.000 0.232 107 R C 1.165 177.431 176.300 -0.056 0.000 1.117 107 R CA 1.131 57.129 56.100 -0.169 0.000 0.981 107 R CB -0.345 29.868 30.300 -0.144 0.000 0.870 107 R HN 0.503 nan 8.270 nan 0.000 0.451 108 L N -0.776 120.417 121.223 -0.050 0.000 2.628 108 L HA 0.147 4.487 4.340 0.000 0.000 0.229 108 L C -0.340 176.605 176.870 0.124 0.000 1.137 108 L CA -0.090 54.780 54.840 0.050 0.000 0.909 108 L CB -0.145 41.930 42.059 0.026 0.000 1.137 108 L HN 0.246 nan 8.230 nan 0.000 0.470 109 H N -0.290 118.740 119.070 -0.068 0.000 2.791 109 H HA -0.181 4.375 4.556 0.000 0.000 0.302 109 H C 0.130 175.424 175.328 -0.056 0.000 1.198 109 H CA 0.563 56.574 56.048 -0.063 0.000 1.145 109 H CB -1.414 28.321 29.762 -0.046 0.000 1.385 109 H HN 0.496 nan 8.280 nan 0.000 0.409 110 E N -0.170 120.021 120.200 -0.014 0.000 2.264 110 E HA 0.403 4.753 4.350 0.000 0.000 0.260 110 E C 0.473 177.032 176.600 -0.069 0.000 0.961 110 E CA -0.849 55.539 56.400 -0.021 0.000 0.834 110 E CB 1.155 30.846 29.700 -0.015 0.000 1.230 110 E HN 0.460 nan 8.360 nan 0.000 0.412 111 N N -0.570 118.095 118.700 -0.057 0.000 2.879 111 N HA 0.345 5.085 4.740 0.000 0.000 0.329 111 N C 0.363 175.818 175.510 -0.090 0.000 1.337 111 N CA -0.327 52.673 53.050 -0.085 0.000 0.844 111 N CB -0.085 38.366 38.487 -0.059 0.000 1.236 111 N HN 0.383 nan 8.380 nan 0.000 0.601 112 A N -1.219 121.540 122.820 -0.101 0.000 2.070 112 A HA 0.139 4.459 4.320 0.000 0.000 0.220 112 A C 1.764 179.344 177.584 -0.007 0.000 1.159 112 A CA 1.583 53.560 52.037 -0.101 0.000 0.656 112 A CB -1.371 17.565 19.000 -0.107 0.000 0.800 112 A HN 0.784 nan 8.150 nan 0.000 0.453 113 A N -0.491 122.333 122.820 0.007 0.000 2.307 113 A HA 0.493 4.813 4.320 0.000 0.000 0.218 113 A C 1.271 178.885 177.584 0.050 0.000 1.228 113 A CA 0.543 52.605 52.037 0.042 0.000 0.857 113 A CB -0.703 18.315 19.000 0.030 0.000 0.897 113 A HN 0.619 nan 8.150 nan 0.000 0.495 114 G N -1.050 107.771 108.800 0.036 0.000 2.562 114 G HA2 0.370 4.330 3.960 0.000 0.000 0.275 114 G HA3 0.370 4.330 3.960 0.000 0.000 0.275 114 G C 0.687 175.643 174.900 0.093 0.000 1.196 114 G CA -0.497 44.632 45.100 0.049 0.000 0.908 114 G HN 0.072 nan 8.290 nan 0.000 0.524 115 K N 0.419 120.884 120.400 0.109 0.000 2.097 115 K HA -0.091 4.229 4.320 0.000 0.000 0.206 115 K C 2.768 179.514 176.600 0.243 0.000 1.049 115 K CA 1.335 57.723 56.287 0.169 0.000 0.933 115 K CB -0.658 31.933 32.500 0.152 0.000 0.717 115 K HN 0.447 nan 8.250 nan 0.000 0.442 116 A N 1.654 124.577 122.820 0.172 0.000 1.883 116 A HA -0.126 4.194 4.320 0.000 0.000 0.217 116 A C 2.461 180.158 177.584 0.189 0.000 1.186 116 A CA 2.213 54.314 52.037 0.107 0.000 0.624 116 A CB -0.678 18.255 19.000 -0.111 0.000 0.822 116 A HN 0.304 nan 8.150 nan 0.000 0.444 117 A N -0.145 122.745 122.820 0.117 0.000 1.883 117 A HA 0.109 4.429 4.320 0.000 0.000 0.217 117 A C 2.539 180.350 177.584 0.378 0.000 1.186 117 A CA 2.380 54.496 52.037 0.132 0.000 0.624 117 A CB -1.126 17.877 19.000 0.004 0.000 0.822 117 A HN 1.131 nan 8.150 nan 0.000 0.444 118 A N -1.758 121.265 122.820 0.338 0.000 1.933 118 A HA -0.153 4.167 4.320 0.000 0.000 0.218 118 A C 1.992 179.762 177.584 0.310 0.000 1.175 118 A CA 1.575 53.807 52.037 0.324 0.000 0.628 118 A CB -0.911 18.233 19.000 0.240 0.000 0.814 118 A HN 0.875 nan 8.150 nan 0.000 0.444 119 W N 0.659 122.055 121.300 0.159 0.000 2.355 119 W HA -0.189 4.471 4.660 0.000 0.000 0.309 119 W C 1.945 178.532 176.519 0.114 0.000 1.206 119 W CA 2.326 59.760 57.345 0.150 0.000 1.284 119 W CB -0.380 29.217 29.460 0.229 0.000 1.145 119 W HN 0.097 nan 8.180 nan 0.000 0.502 120 V N 0.966 121.040 119.914 0.266 0.000 2.332 120 V HA -0.375 3.745 4.120 0.000 0.000 0.248 120 V C 2.350 178.395 176.094 -0.081 0.000 1.055 120 V CA 2.428 64.727 62.300 -0.001 0.000 1.038 120 V CB -1.286 30.651 31.823 0.190 0.000 0.651 120 V HN 0.377 nan 8.190 nan 0.000 0.450 121 Q N 0.399 120.301 119.800 0.169 0.000 2.030 121 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 121 Q C 2.353 178.316 176.000 -0.062 0.000 0.986 121 Q CA 2.067 57.913 55.803 0.070 0.000 0.843 121 Q CB -0.241 28.564 28.738 0.112 0.000 0.904 121 Q HN 0.530 nan 8.270 nan 0.000 0.420 122 R N -0.276 120.169 120.500 -0.091 0.000 2.073 122 R HA -0.090 4.250 4.340 0.000 0.000 0.234 122 R C 2.318 178.475 176.300 -0.238 0.000 1.134 122 R CA 1.374 57.397 56.100 -0.129 0.000 0.952 122 R CB -0.372 29.865 30.300 -0.104 0.000 0.850 122 R HN 0.353 nan 8.270 nan 0.000 0.433 123 I N 1.355 121.653 120.570 -0.453 0.000 2.099 123 I HA -0.254 3.916 4.170 0.000 0.000 0.239 123 I C 2.067 177.959 176.117 -0.375 0.000 1.066 123 I CA 1.784 62.771 61.300 -0.522 0.000 1.324 123 I CB -0.896 36.525 38.000 -0.965 0.000 1.037 123 I HN 0.270 nan 8.210 nan 0.000 0.401 124 E N -0.372 119.570 120.200 -0.431 0.000 2.086 124 E HA -0.093 4.258 4.350 0.000 0.000 0.190 124 E C 2.299 178.690 176.600 -0.347 0.000 0.975 124 E CA 0.876 57.006 56.400 -0.451 0.000 0.813 124 E CB -0.085 29.225 29.700 -0.651 0.000 0.768 124 E HN 0.399 nan 8.360 nan 0.000 0.457 125 F N 0.454 120.299 119.950 -0.174 0.000 2.270 125 F HA 0.054 4.581 4.527 0.000 0.000 0.295 125 F C 2.369 178.095 175.800 -0.124 0.000 1.087 125 F CA 0.416 58.328 58.000 -0.148 0.000 1.365 125 F CB 0.177 39.069 39.000 -0.179 0.000 1.056 125 F HN 0.037 nan 8.300 nan 0.000 0.506 126 A N -0.122 122.725 122.820 0.044 0.000 1.924 126 A HA 0.009 4.329 4.320 0.000 0.000 0.211 126 A C 2.064 179.628 177.584 -0.033 0.000 1.198 126 A CA 0.677 52.712 52.037 -0.003 0.000 0.657 126 A CB -0.340 18.647 19.000 -0.021 0.000 0.852 126 A HN 0.241 nan 8.150 nan 0.000 0.454 127 R N -0.496 119.960 120.500 -0.073 0.000 2.087 127 R HA 0.236 4.576 4.340 0.000 0.000 0.216 127 R C 1.365 177.622 176.300 -0.072 0.000 1.114 127 R CA 0.631 56.686 56.100 -0.074 0.000 1.002 127 R CB -0.155 30.084 30.300 -0.101 0.000 0.903 127 R HN 0.432 nan 8.270 nan 0.000 0.445 128 L N 0.332 121.495 121.223 -0.099 0.000 2.591 128 L HA 0.254 4.594 4.340 0.000 0.000 0.228 128 L C 0.788 177.621 176.870 -0.061 0.000 1.133 128 L CA 0.428 55.213 54.840 -0.093 0.000 0.880 128 L CB 0.195 42.173 42.059 -0.136 0.000 1.033 128 L HN 0.538 nan 8.230 nan 0.000 0.450 129 G N 1.586 110.369 108.800 -0.029 0.000 2.323 129 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 129 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 129 G C 0.078 175.007 174.900 0.049 0.000 1.040 129 G CA -0.060 45.048 45.100 0.014 0.000 0.942 129 G HN 0.254 nan 8.290 nan 0.000 0.506 130 L N 1.474 122.745 121.223 0.080 0.000 2.367 130 L HA 0.298 4.638 4.340 0.000 0.000 0.275 130 L C -1.050 176.003 176.870 0.305 0.000 1.129 130 L CA -1.834 53.094 54.840 0.147 0.000 0.839 130 L CB 0.737 42.792 42.059 -0.008 0.000 1.133 130 L HN 0.077 nan 8.230 nan 0.000 0.453 131 P HA -0.007 nan 4.420 nan 0.000 0.263 131 P C -0.914 176.521 177.300 0.225 0.000 1.195 131 P CA -0.184 63.026 63.100 0.183 0.000 0.762 131 P CB 0.408 32.187 31.700 0.130 0.000 0.799 132 K N 5.055 125.451 120.400 -0.007 0.000 2.401 132 K HA 0.174 4.494 4.320 0.000 0.000 0.278 132 K C -1.809 174.743 176.600 -0.079 0.000 1.018 132 K CA -1.230 54.933 56.287 -0.207 0.000 0.981 132 K CB -0.160 32.104 32.500 -0.393 0.000 0.933 132 K HN 0.454 nan 8.250 nan 0.000 0.477 133 P HA 0.166 nan 4.420 nan 0.000 0.284 133 P C -0.207 177.009 177.300 -0.140 0.000 1.253 133 P CA -0.368 62.682 63.100 -0.084 0.000 0.800 133 P CB 1.038 32.698 31.700 -0.066 0.000 0.961 134 D N 1.100 121.417 120.400 -0.139 0.000 2.178 134 D HA -0.076 4.564 4.640 0.000 0.000 0.202 134 D C -0.111 175.945 176.300 -0.407 0.000 0.974 134 D CA 1.712 55.550 54.000 -0.270 0.000 0.841 134 D CB 0.214 40.891 40.800 -0.206 0.000 0.953 134 D HN 0.469 nan 8.370 nan 0.000 0.478 135 W N 0.600 121.834 121.300 -0.110 0.000 2.883 135 W HA 0.360 5.020 4.660 0.000 0.000 0.335 135 W C -0.479 175.902 176.519 -0.231 0.000 1.083 135 W CA -0.752 56.518 57.345 -0.125 0.000 1.233 135 W CB 1.500 30.924 29.460 -0.059 0.000 1.412 135 W HN -0.389 nan 8.180 nan 0.000 0.490 136 Q N 2.486 122.223 119.800 -0.105 0.000 2.363 136 Q HA 0.436 4.776 4.340 0.000 0.000 0.265 136 Q C -0.963 174.831 176.000 -0.342 0.000 1.032 136 Q CA -0.748 54.708 55.803 -0.578 0.000 0.746 136 Q CB 2.332 30.084 28.738 -1.643 0.000 1.237 136 Q HN 0.215 nan 8.270 nan 0.000 0.475 137 V N 4.019 123.845 119.914 -0.147 0.000 2.333 137 V HA 0.209 4.329 4.120 0.000 0.000 0.274 137 V C -0.392 175.723 176.094 0.035 0.000 1.028 137 V CA -0.684 61.619 62.300 0.004 0.000 0.851 137 V CB 0.998 32.806 31.823 -0.025 0.000 1.000 137 V HN 0.564 nan 8.190 nan 0.000 0.456 138 L N 7.025 128.364 121.223 0.193 0.000 2.261 138 L HA 0.481 4.821 4.340 0.000 0.000 0.289 138 L C -0.355 176.525 176.870 0.016 0.000 1.059 138 L CA -0.209 54.703 54.840 0.121 0.000 0.816 138 L CB 1.052 43.249 42.059 0.230 0.000 1.191 138 L HN 0.624 nan 8.230 nan 0.000 0.431 139 L N 6.389 127.586 121.223 -0.044 0.000 2.356 139 L HA 0.578 4.918 4.340 0.000 0.000 0.282 139 L C 0.274 177.120 176.870 -0.040 0.000 1.132 139 L CA -0.060 54.761 54.840 -0.032 0.000 0.923 139 L CB -0.103 41.940 42.059 -0.028 0.000 1.278 139 L HN 0.772 nan 8.230 nan 0.000 0.436 140 A N 4.846 127.651 122.820 -0.024 0.000 2.388 140 A HA 0.648 4.969 4.320 0.000 0.000 0.257 140 A C -0.208 177.371 177.584 -0.008 0.000 1.095 140 A CA 0.280 52.305 52.037 -0.019 0.000 0.791 140 A CB 0.416 19.410 19.000 -0.010 0.000 1.029 140 A HN 1.167 nan 8.150 nan 0.000 0.489 141 V N -0.424 119.490 119.914 -0.001 0.000 3.206 141 V HA 0.764 4.884 4.120 0.000 0.000 0.305 141 V C 0.125 176.223 176.094 0.007 0.000 1.257 141 V CA -0.345 61.957 62.300 0.004 0.000 1.057 141 V CB 1.117 32.946 31.823 0.010 0.000 1.075 141 V HN 1.225 nan 8.190 nan 0.000 0.443 142 S N 0.873 116.578 115.700 0.007 0.000 2.533 142 S HA 0.479 4.949 4.470 0.000 0.000 0.282 142 S C 1.430 176.037 174.600 0.012 0.000 1.304 142 S CA 0.255 58.459 58.200 0.007 0.000 1.063 142 S CB 0.864 64.068 63.200 0.006 0.000 0.881 142 S HN 1.900 nan 8.310 nan 0.000 0.493 143 A N 4.794 127.619 122.820 0.009 0.000 1.933 143 A HA -0.037 4.283 4.320 0.000 0.000 0.218 143 A C 1.891 179.484 177.584 0.016 0.000 1.175 143 A CA 1.752 53.796 52.037 0.011 0.000 0.628 143 A CB -0.748 18.254 19.000 0.002 0.000 0.814 143 A HN 0.865 nan 8.150 nan 0.000 0.444 144 E N -0.123 120.084 120.200 0.012 0.000 2.047 144 E HA -0.107 4.243 4.350 0.000 0.000 0.191 144 E C 1.965 178.576 176.600 0.017 0.000 0.987 144 E CA 0.777 57.186 56.400 0.014 0.000 0.799 144 E CB -0.415 29.292 29.700 0.010 0.000 0.752 144 E HN 0.437 nan 8.360 nan 0.000 0.449 145 L N 0.492 121.725 121.223 0.016 0.000 2.083 145 L HA -0.056 4.284 4.340 0.000 0.000 0.209 145 L C 1.996 178.880 176.870 0.024 0.000 1.083 145 L CA 2.029 56.880 54.840 0.017 0.000 0.752 145 L CB -0.972 41.095 42.059 0.014 0.000 0.899 145 L HN 0.172 nan 8.230 nan 0.000 0.433 146 A N -0.088 122.749 122.820 0.028 0.000 1.873 146 A HA -0.094 4.226 4.320 0.000 0.000 0.215 146 A C 2.378 179.989 177.584 0.045 0.000 1.186 146 A CA 1.524 53.585 52.037 0.039 0.000 0.616 146 A CB -1.323 17.705 19.000 0.046 0.000 0.823 146 A HN 0.483 nan 8.150 nan 0.000 0.442 147 G N -0.451 108.373 108.800 0.040 0.000 2.440 147 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 147 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 147 G C 1.476 176.400 174.900 0.039 0.000 1.154 147 G CA 1.471 46.597 45.100 0.042 0.000 0.767 147 G HN 0.559 nan 8.290 nan 0.000 0.552 148 E N 0.510 120.729 120.200 0.031 0.000 2.106 148 E HA -0.054 4.296 4.350 0.000 0.000 0.192 148 E C 2.645 179.264 176.600 0.030 0.000 0.984 148 E CA 0.667 57.083 56.400 0.028 0.000 0.806 148 E CB -0.135 29.578 29.700 0.022 0.000 0.750 148 E HN 0.206 nan 8.360 nan 0.000 0.458 149 R N 0.083 120.602 120.500 0.033 0.000 2.081 149 R HA -0.035 4.305 4.340 0.000 0.000 0.235 149 R C 2.525 178.849 176.300 0.041 0.000 1.131 149 R CA 1.447 57.567 56.100 0.034 0.000 0.960 149 R CB -0.920 29.402 30.300 0.035 0.000 0.856 149 R HN 0.162 nan 8.270 nan 0.000 0.436 150 S N 0.633 116.363 115.700 0.050 0.000 2.356 150 S HA -0.120 4.350 4.470 0.000 0.000 0.223 150 S C 1.937 176.567 174.600 0.051 0.000 1.032 150 S CA 1.118 59.353 58.200 0.058 0.000 1.005 150 S CB -0.181 63.061 63.200 0.070 0.000 0.867 150 S HN 0.323 nan 8.310 nan 0.000 0.449 151 R N 0.752 121.279 120.500 0.045 0.000 2.083 151 R HA -0.115 4.225 4.340 0.000 0.000 0.237 151 R C 2.434 178.755 176.300 0.033 0.000 1.137 151 R CA 1.612 57.736 56.100 0.039 0.000 0.951 151 R CB -0.737 29.583 30.300 0.034 0.000 0.851 151 R HN 0.453 nan 8.270 nan 0.000 0.434 152 G N -0.423 108.395 108.800 0.030 0.000 2.414 152 G HA2 -0.244 3.717 3.960 0.000 0.000 0.215 152 G HA3 -0.244 3.717 3.960 0.000 0.000 0.215 152 G C 1.320 176.236 174.900 0.026 0.000 1.188 152 G CA 0.723 45.838 45.100 0.025 0.000 0.783 152 G HN 0.507 nan 8.290 nan 0.000 0.537 153 R N 0.138 120.657 120.500 0.031 0.000 4.902 153 R HA 0.725 5.065 4.340 0.000 0.000 0.201 153 R C 0.340 176.662 176.300 0.037 0.000 2.020 153 R CA 0.850 56.969 56.100 0.032 0.000 1.674 153 R CB -1.454 28.868 30.300 0.036 0.000 1.349 153 R HN 1.143 nan 8.270 nan 0.000 0.813 161 A N 3.884 126.704 122.820 -0.001 0.000 2.423 161 A HA 0.717 5.037 4.320 0.000 0.000 0.304 161 A C -0.562 177.136 177.584 0.189 0.000 1.104 161 A CA -0.821 51.253 52.037 0.061 0.000 0.757 161 A CB 1.409 20.425 19.000 0.027 0.000 1.313 161 A HN 0.692 nan 8.150 nan 0.000 0.423 162 R N 0.706 121.292 120.500 0.143 0.000 2.590 162 R HA 0.266 4.606 4.340 0.000 0.000 0.274 162 R C -0.475 175.892 176.300 0.112 0.000 1.061 162 R CA 0.153 56.330 56.100 0.129 0.000 1.081 162 R CB 0.336 30.686 30.300 0.084 0.000 0.984 162 R HN 0.881 nan 8.270 nan 0.000 0.448 163 D N 0.722 121.092 120.400 -0.051 0.000 2.451 163 D HA 0.032 4.672 4.640 0.000 0.000 0.259 163 D C 0.400 176.648 176.300 -0.086 0.000 1.201 163 D CA -0.672 53.135 54.000 -0.320 0.000 1.028 163 D CB 0.452 40.891 40.800 -0.602 0.000 1.095 163 D HN 0.216 nan 8.370 nan 0.000 0.539 164 N N -0.931 117.718 118.700 -0.084 0.000 2.443 164 N HA -0.137 4.603 4.740 0.000 0.000 0.184 164 N C 0.958 176.623 175.510 0.258 0.000 1.037 164 N CA 0.777 53.874 53.050 0.078 0.000 0.896 164 N CB -0.245 38.293 38.487 0.085 0.000 0.959 164 N HN 0.414 nan 8.380 nan 0.000 0.442 165 Y N 1.355 121.656 120.300 0.003 0.000 2.269 165 Y HA 0.100 4.650 4.550 0.000 0.000 0.294 165 Y C 2.167 178.111 175.900 0.073 0.000 1.120 165 Y CA 0.135 58.269 58.100 0.057 0.000 1.159 165 Y CB -0.464 38.026 38.460 0.050 0.000 1.024 165 Y HN 0.117 nan 8.280 nan 0.000 0.532 166 E N -0.523 119.808 120.200 0.219 0.000 2.150 166 E HA -0.146 4.204 4.350 0.000 0.000 0.193 166 E C 2.252 178.917 176.600 0.109 0.000 0.985 166 E CA 0.973 57.461 56.400 0.148 0.000 0.814 166 E CB -0.006 29.759 29.700 0.107 0.000 0.752 166 E HN 0.065 nan 8.360 nan 0.000 0.466 167 R N 0.592 121.151 120.500 0.099 0.000 2.299 167 R HA -0.008 4.332 4.340 0.000 0.000 0.197 167 R C 0.410 176.751 176.300 0.069 0.000 0.971 167 R CA 0.387 56.532 56.100 0.075 0.000 1.030 167 R CB -0.401 29.940 30.300 0.067 0.000 0.932 167 R HN 0.157 nan 8.270 nan 0.000 0.477 168 D N 0.298 120.746 120.400 0.081 0.000 2.522 168 D HA 0.324 4.964 4.640 0.000 0.000 0.218 168 D C 1.070 177.389 176.300 0.032 0.000 1.149 168 D CA 0.021 54.052 54.000 0.053 0.000 0.981 168 D CB 0.917 41.747 40.800 0.049 0.000 1.041 168 D HN 0.183 nan 8.370 nan 0.000 0.518 169 A N 3.637 126.473 122.820 0.028 0.000 1.917 169 A HA -0.217 4.103 4.320 0.000 0.000 0.219 169 A C 1.918 179.497 177.584 -0.008 0.000 1.182 169 A CA 1.355 53.402 52.037 0.016 0.000 0.633 169 A CB -0.190 18.820 19.000 0.017 0.000 0.819 169 A HN 0.586 nan 8.150 nan 0.000 0.448 170 E N -1.009 119.182 120.200 -0.014 0.000 2.107 170 E HA -0.127 4.223 4.350 0.000 0.000 0.191 170 E C 1.948 178.491 176.600 -0.094 0.000 0.982 170 E CA 0.959 57.335 56.400 -0.040 0.000 0.809 170 E CB -0.219 29.472 29.700 -0.016 0.000 0.756 170 E HN 0.532 nan 8.360 nan 0.000 0.459 171 L N 1.413 122.579 121.223 -0.096 0.000 2.042 171 L HA -0.234 4.106 4.340 0.000 0.000 0.210 171 L C 2.140 178.903 176.870 -0.178 0.000 1.076 171 L CA 1.751 56.492 54.840 -0.165 0.000 0.749 171 L CB -0.281 41.693 42.059 -0.142 0.000 0.893 171 L HN 0.016 nan 8.230 nan 0.000 0.432 172 Q N -0.549 119.196 119.800 -0.092 0.000 2.124 172 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 172 Q C 2.234 178.173 176.000 -0.102 0.000 0.977 172 Q CA 1.915 57.671 55.803 -0.078 0.000 0.850 172 Q CB -0.428 28.316 28.738 0.011 0.000 0.901 172 Q HN 0.669 nan 8.270 nan 0.000 0.429 173 Q N 1.047 120.796 119.800 -0.085 0.000 2.046 173 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 173 Q C 1.939 177.868 176.000 -0.117 0.000 0.975 173 Q CA 1.509 57.266 55.803 -0.076 0.000 0.836 173 Q CB -0.054 28.651 28.738 -0.056 0.000 0.896 173 Q HN 0.232 nan 8.270 nan 0.000 0.428 174 R N -0.745 119.655 120.500 -0.166 0.000 2.092 174 R HA -0.052 4.288 4.340 0.000 0.000 0.231 174 R C 2.212 178.355 176.300 -0.262 0.000 1.119 174 R CA 1.644 57.619 56.100 -0.209 0.000 0.970 174 R CB -0.353 29.781 30.300 -0.277 0.000 0.864 174 R HN 0.319 nan 8.270 nan 0.000 0.440 175 T N -0.144 114.208 114.554 -0.336 0.000 2.821 175 T HA -0.080 4.271 4.350 0.000 0.000 0.267 175 T C 1.866 176.390 174.700 -0.293 0.000 1.046 175 T CA 1.368 63.165 62.100 -0.504 0.000 1.139 175 T CB -0.311 68.049 68.868 -0.846 0.000 0.871 175 T HN 0.503 nan 8.240 nan 0.000 0.454 176 G N 1.136 109.863 108.800 -0.122 0.000 2.418 176 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 176 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 176 G C 1.819 176.718 174.900 -0.001 0.000 1.158 176 G CA 0.837 45.953 45.100 0.027 0.000 0.771 176 G HN 0.566 nan 8.290 nan 0.000 0.545 177 A N 0.140 122.915 122.820 -0.074 0.000 1.898 177 A HA 0.097 4.417 4.320 0.000 0.000 0.216 177 A C 2.601 180.117 177.584 -0.112 0.000 1.181 177 A CA 1.785 53.772 52.037 -0.083 0.000 0.620 177 A CB -0.641 18.304 19.000 -0.093 0.000 0.819 177 A HN 0.247 nan 8.150 nan 0.000 0.442 178 V N -1.448 118.360 119.914 -0.177 0.000 2.343 178 V HA -0.305 3.815 4.120 0.000 0.000 0.247 178 V C 2.296 178.262 176.094 -0.214 0.000 1.051 178 V CA 1.925 64.087 62.300 -0.231 0.000 1.036 178 V CB -1.087 30.537 31.823 -0.330 0.000 0.654 178 V HN 0.684 nan 8.190 nan 0.000 0.451 179 Y N 0.367 120.517 120.300 -0.250 0.000 2.114 179 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 179 Y C 2.582 178.285 175.900 -0.328 0.000 1.165 179 Y CA 1.205 59.151 58.100 -0.256 0.000 1.148 179 Y CB -0.305 38.077 38.460 -0.130 0.000 0.972 179 Y HN 0.260 nan 8.280 nan 0.000 0.504 180 A N 0.088 122.878 122.820 -0.050 0.000 1.940 180 A HA -0.231 4.089 4.320 0.000 0.000 0.219 180 A C 1.943 179.422 177.584 -0.175 0.000 1.176 180 A CA 1.950 53.920 52.037 -0.112 0.000 0.631 180 A CB -0.566 18.396 19.000 -0.063 0.000 0.814 180 A HN 0.545 nan 8.150 nan 0.000 0.446 181 E N -0.240 119.858 120.200 -0.171 0.000 2.072 181 E HA -0.103 4.247 4.350 0.000 0.000 0.191 181 E C 1.978 178.439 176.600 -0.232 0.000 0.985 181 E CA 0.963 57.264 56.400 -0.164 0.000 0.801 181 E CB -0.272 29.347 29.700 -0.136 0.000 0.750 181 E HN 0.635 nan 8.360 nan 0.000 0.452 182 L N 0.750 121.764 121.223 -0.349 0.000 2.017 182 L HA -0.206 4.134 4.340 0.000 0.000 0.208 182 L C 2.666 179.068 176.870 -0.780 0.000 1.073 182 L CA 1.170 55.737 54.840 -0.455 0.000 0.745 182 L CB -0.574 41.150 42.059 -0.559 0.000 0.894 182 L HN 0.141 nan 8.230 nan 0.000 0.432 183 A N 0.062 122.197 122.820 -1.142 0.000 1.908 183 A HA -0.195 4.125 4.320 0.000 0.000 0.218 183 A C 2.516 179.868 177.584 -0.385 0.000 1.181 183 A CA 1.842 53.203 52.037 -1.128 0.000 0.627 183 A CB -0.780 17.894 19.000 -0.543 0.000 0.818 183 A HN 0.420 nan 8.150 nan 0.000 0.445 184 A N 0.026 122.703 122.820 -0.239 0.000 1.972 184 A HA -0.174 4.146 4.320 0.000 0.000 0.219 184 A C 2.048 179.604 177.584 -0.046 0.000 1.169 184 A CA 1.645 53.627 52.037 -0.091 0.000 0.635 184 A CB -0.516 18.439 19.000 -0.073 0.000 0.810 184 A HN 0.810 nan 8.150 nan 0.000 0.446 185 Q N -1.751 118.014 119.800 -0.060 0.000 2.247 185 Q HA 0.393 4.733 4.340 0.000 0.000 0.204 185 Q C 0.805 176.852 176.000 0.079 0.000 0.872 185 Q CA 0.414 56.228 55.803 0.020 0.000 0.951 185 Q CB -0.252 28.512 28.738 0.043 0.000 1.099 185 Q HN 0.838 nan 8.270 nan 0.000 0.501 186 G N 1.732 110.584 108.800 0.087 0.000 2.273 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 186 G C -0.502 174.605 174.900 0.346 0.000 1.047 186 G CA 0.141 45.394 45.100 0.256 0.000 0.869 186 G HN 0.635 nan 8.290 nan 0.000 0.502 187 W N 0.168 121.567 121.300 0.165 0.000 2.417 187 W HA 0.394 5.055 4.660 0.000 0.000 0.332 187 W C 1.280 178.059 176.519 0.433 0.000 1.413 187 W CA 1.197 58.689 57.345 0.245 0.000 1.299 187 W CB 0.220 29.788 29.460 0.180 0.000 1.304 187 W HN 1.419 nan 8.180 nan 0.000 0.565 188 G N 3.600 112.267 108.800 -0.223 0.000 2.168 188 G HA2 0.127 4.087 3.960 0.000 0.000 0.257 188 G HA3 0.127 4.087 3.960 0.000 0.000 0.257 188 G C 0.499 175.312 174.900 -0.145 0.000 0.997 188 G CA 0.385 45.281 45.100 -0.342 0.000 0.708 188 G HN 1.944 nan 8.290 nan 0.000 0.520 189 G N -2.494 106.311 108.800 0.007 0.000 2.316 189 G HA2 0.598 4.558 3.960 0.000 0.000 0.349 189 G HA3 0.598 4.558 3.960 0.000 0.000 0.349 189 G C -0.248 174.733 174.900 0.134 0.000 1.274 189 G CA 0.733 45.815 45.100 -0.029 0.000 1.018 189 G HN 2.065 nan 8.290 nan 0.000 0.486 190 R N -1.442 119.047 120.500 -0.018 0.000 2.390 190 R HA 0.613 4.954 4.340 0.000 0.000 0.291 190 R C -0.353 176.076 176.300 0.215 0.000 1.070 190 R CA 0.353 56.491 56.100 0.062 0.000 1.014 190 R CB 0.159 30.308 30.300 -0.251 0.000 1.007 190 R HN 0.922 nan 8.270 nan 0.000 0.466 191 W N 0.671 122.087 121.300 0.194 0.000 2.655 191 W HA 0.736 5.396 4.660 0.000 0.000 0.358 191 W C -0.150 176.551 176.519 0.303 0.000 1.100 191 W CA -0.718 56.784 57.345 0.262 0.000 1.195 191 W CB 1.740 31.315 29.460 0.190 0.000 1.403 191 W HN 0.506 nan 8.180 nan 0.000 0.589 192 L N 2.260 123.775 121.223 0.485 0.000 2.482 192 L HA 0.521 4.861 4.340 0.000 0.000 0.269 192 L C -1.414 175.586 176.870 0.217 0.000 0.967 192 L CA -0.835 54.172 54.840 0.277 0.000 0.851 192 L CB 1.303 43.419 42.059 0.095 0.000 1.242 192 L HN 0.099 nan 8.230 nan 0.000 0.404 193 V N 5.449 125.464 119.914 0.169 0.000 2.407 193 V HA 0.512 4.632 4.120 0.000 0.000 0.278 193 V C 0.090 176.214 176.094 0.050 0.000 1.037 193 V CA -0.388 61.981 62.300 0.114 0.000 0.900 193 V CB 1.518 33.393 31.823 0.087 0.000 0.983 193 V HN 0.543 nan 8.190 nan 0.000 0.459 194 V N 2.489 122.418 119.914 0.026 0.000 3.141 194 V HA 1.078 5.198 4.120 0.000 0.000 0.312 194 V C 0.167 176.256 176.094 -0.008 0.000 1.157 194 V CA -0.340 61.958 62.300 -0.003 0.000 1.041 194 V CB 1.875 33.683 31.823 -0.026 0.000 1.071 194 V HN 0.864 nan 8.190 nan 0.000 0.441 195 G N -0.798 107.993 108.800 -0.015 0.000 2.552 195 G HA2 0.638 4.598 3.960 0.000 0.000 0.324 195 G HA3 0.638 4.598 3.960 0.000 0.000 0.324 195 G C 0.762 175.651 174.900 -0.019 0.000 1.217 195 G CA -0.341 44.751 45.100 -0.014 0.000 0.989 195 G HN 1.570 nan 8.290 nan 0.000 0.490 196 A N -0.088 122.724 122.820 -0.015 0.000 2.019 196 A HA -0.016 4.304 4.320 0.000 0.000 0.219 196 A C 1.528 179.099 177.584 -0.021 0.000 1.164 196 A CA 1.978 54.006 52.037 -0.016 0.000 0.644 196 A CB -0.296 18.699 19.000 -0.009 0.000 0.805 196 A HN 0.595 nan 8.150 nan 0.000 0.449 197 D N -0.303 120.085 120.400 -0.020 0.000 2.690 197 D HA 0.197 4.837 4.640 0.000 0.000 0.236 197 D C 0.054 176.336 176.300 -0.031 0.000 1.218 197 D CA -0.315 53.671 54.000 -0.023 0.000 0.829 197 D CB -0.627 40.162 40.800 -0.018 0.000 1.009 197 D HN 0.102 nan 8.370 nan 0.000 0.482 198 V N 0.383 120.273 119.914 -0.039 0.000 2.607 198 V HA 0.170 4.290 4.120 0.000 0.000 0.289 198 V C -0.417 175.639 176.094 -0.064 0.000 1.053 198 V CA -0.712 61.557 62.300 -0.052 0.000 0.996 198 V CB 1.375 33.162 31.823 -0.060 0.000 0.995 198 V HN 0.106 nan 8.190 nan 0.000 0.476 199 D N 6.927 127.285 120.400 -0.070 0.000 2.339 199 D HA 0.331 4.971 4.640 0.000 0.000 0.256 199 D C -1.692 174.541 176.300 -0.112 0.000 1.214 199 D CA -1.368 52.585 54.000 -0.078 0.000 0.877 199 D CB 1.846 42.604 40.800 -0.069 0.000 1.111 199 D HN 0.350 nan 8.370 nan 0.000 0.478 200 P HA -0.093 nan 4.420 nan 0.000 0.213 200 P C 1.409 178.577 177.300 -0.219 0.000 1.170 200 P CA 1.410 64.407 63.100 -0.172 0.000 0.902 200 P CB 0.033 31.648 31.700 -0.140 0.000 0.789 201 G N -0.344 108.357 108.800 -0.165 0.000 2.469 201 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 201 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 201 G C 1.768 176.572 174.900 -0.159 0.000 1.150 201 G CA 0.912 45.917 45.100 -0.159 0.000 0.763 201 G HN 0.227 nan 8.290 nan 0.000 0.561 202 R N -0.547 119.873 120.500 -0.134 0.000 2.073 202 R HA 0.063 4.404 4.340 0.000 0.000 0.229 202 R C 2.450 178.655 176.300 -0.158 0.000 1.120 202 R CA 1.012 57.041 56.100 -0.118 0.000 0.967 202 R CB -0.341 29.905 30.300 -0.089 0.000 0.862 202 R HN 0.342 nan 8.270 nan 0.000 0.436 203 L N 0.898 122.003 121.223 -0.197 0.000 2.017 203 L HA -0.055 4.285 4.340 0.000 0.000 0.208 203 L C 2.252 178.924 176.870 -0.331 0.000 1.073 203 L CA 2.201 56.894 54.840 -0.245 0.000 0.745 203 L CB -0.842 41.075 42.059 -0.238 0.000 0.894 203 L HN 0.232 nan 8.230 nan 0.000 0.432 204 A N -0.396 122.148 122.820 -0.459 0.000 1.883 204 A HA -0.152 4.169 4.320 0.000 0.000 0.217 204 A C 2.446 179.883 177.584 -0.245 0.000 1.186 204 A CA 2.085 53.688 52.037 -0.723 0.000 0.624 204 A CB -1.284 17.126 19.000 -0.982 0.000 0.822 204 A HN 0.593 nan 8.150 nan 0.000 0.444 205 A N -1.248 121.471 122.820 -0.168 0.000 1.972 205 A HA -0.048 4.272 4.320 0.000 0.000 0.219 205 A C 2.270 179.826 177.584 -0.046 0.000 1.169 205 A CA 2.234 54.237 52.037 -0.057 0.000 0.635 205 A CB -1.069 17.898 19.000 -0.056 0.000 0.810 205 A HN 0.456 nan 8.150 nan 0.000 0.446 206 T N 0.426 114.911 114.554 -0.116 0.000 2.732 206 T HA -0.039 4.311 4.350 0.000 0.000 0.261 206 T C 1.830 176.412 174.700 -0.197 0.000 1.040 206 T CA 1.432 63.450 62.100 -0.137 0.000 1.145 206 T CB -0.376 68.372 68.868 -0.200 0.000 0.866 206 T HN 0.372 nan 8.240 nan 0.000 0.427 207 L N 0.348 121.361 121.223 -0.350 0.000 2.083 207 L HA 0.096 4.436 4.340 0.000 0.000 0.209 207 L C 1.447 178.352 176.870 0.060 0.000 1.083 207 L CA 0.607 55.111 54.840 -0.560 0.000 0.752 207 L CB -0.489 41.264 42.059 -0.509 0.000 0.899 207 L HN 0.226 nan 8.230 nan 0.000 0.433 208 A N 0.000 122.926 122.820 0.177 0.000 2.254 208 A HA 0.000 4.320 4.320 0.000 0.000 0.244 208 A CA 0.000 52.170 52.037 0.222 0.000 0.836 208 A CB 0.000 19.167 19.000 0.279 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486