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 3fqq_1_A DATA FIRST_RESID 32 DATA SEQUENCE LGVPFFSCQR GYKGVWRGDG IMQTTCPCGA QITGHVKNGS MRIVGPRTCS DATA SEQUENCE NTWHGTFPIN AYTTGPCTPS PAPNYSRALW RVAAEEYVEV TRVGDFHYVT DATA SEQUENCE GMTTDNVKCP CQVPAPEFFT EVDGVRLHRY APACKPLLRE EVTFLVGLNQ DATA SEQUENCE YLVGSQLPCE 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.867 176.870 -0.005 0.000 1.165 32 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 32 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 33 G N 3.377 112.170 108.800 -0.011 0.000 2.338 33 G HA2 0.583 4.542 3.960 -0.001 0.000 0.298 33 G HA3 0.583 4.542 3.960 -0.001 0.000 0.298 33 G C -1.162 173.743 174.900 0.008 0.000 1.140 33 G CA -0.431 44.666 45.100 -0.005 0.000 0.860 33 G HN 0.486 nan 8.290 nan 0.000 0.470 34 V N 4.771 124.710 119.914 0.041 0.000 2.448 34 V HA 0.307 4.426 4.120 -0.001 0.000 0.295 34 V C -2.041 174.107 176.094 0.091 0.000 1.025 34 V CA -1.765 60.584 62.300 0.082 0.000 0.859 34 V CB 2.173 34.072 31.823 0.126 0.000 0.988 34 V HN 0.585 nan 8.190 nan 0.000 0.431 35 P HA 0.108 nan 4.420 nan 0.000 0.260 35 P C 0.277 177.580 177.300 0.006 0.000 1.172 35 P CA 0.791 63.775 63.100 -0.194 0.000 0.760 35 P CB -0.057 31.529 31.700 -0.191 0.000 0.773 36 F N -0.714 119.278 119.950 0.071 0.000 2.547 36 F HA -0.364 4.162 4.527 -0.001 0.000 0.660 36 F C 1.597 177.314 175.800 -0.138 0.000 0.492 36 F CA 0.963 58.931 58.000 -0.054 0.000 0.849 36 F CB -2.277 36.624 39.000 -0.165 0.000 1.694 36 F HN 0.238 nan 8.300 nan 0.000 0.262 37 F N 0.365 120.432 119.950 0.195 0.000 2.187 37 F HA -0.045 4.481 4.527 -0.001 0.000 0.295 37 F C 2.232 178.073 175.800 0.068 0.000 1.091 37 F CA 1.753 59.822 58.000 0.114 0.000 1.308 37 F CB -0.546 38.507 39.000 0.087 0.000 1.030 37 F HN -0.079 nan 8.300 nan 0.000 0.487 38 S N -1.396 114.431 115.700 0.211 0.000 2.489 38 S HA -0.026 4.444 4.470 -0.001 0.000 0.228 38 S C 0.763 175.401 174.600 0.064 0.000 0.995 38 S CA -0.011 58.255 58.200 0.110 0.000 0.934 38 S CB -0.521 62.720 63.200 0.068 0.000 0.771 38 S HN 0.160 nan 8.310 nan 0.000 0.522 39 C N 3.248 122.583 119.300 0.059 0.000 2.634 39 C HA 0.131 4.590 4.460 -0.001 0.000 0.418 39 C C 0.887 175.898 174.990 0.034 0.000 1.373 39 C CA -0.530 58.509 59.018 0.035 0.000 1.756 39 C CB -0.924 26.849 27.740 0.056 0.000 2.589 39 C HN 0.520 nan 8.230 nan 0.000 0.602 40 Q N 3.181 122.992 119.800 0.019 0.000 2.327 40 Q HA 0.161 4.501 4.340 -0.001 0.000 0.254 40 Q C 0.117 176.128 176.000 0.018 0.000 0.952 40 Q CA -0.246 55.567 55.803 0.016 0.000 0.884 40 Q CB 0.493 29.237 28.738 0.011 0.000 1.224 40 Q HN 0.654 nan 8.270 nan 0.000 0.422 41 R N 2.198 122.704 120.500 0.010 0.000 2.399 41 R HA 0.119 4.459 4.340 -0.001 0.000 0.324 41 R C 0.085 176.409 176.300 0.041 0.000 1.030 41 R CA 0.218 56.319 56.100 0.001 0.000 0.984 41 R CB 0.319 30.610 30.300 -0.015 0.000 0.961 41 R HN 0.681 nan 8.270 nan 0.000 0.433 42 G N 1.914 110.753 108.800 0.065 0.000 2.502 42 G HA2 0.117 4.076 3.960 -0.001 0.000 0.305 42 G HA3 0.117 4.076 3.960 -0.001 0.000 0.305 42 G C -1.344 173.679 174.900 0.206 0.000 1.190 42 G CA -0.446 44.745 45.100 0.151 0.000 0.933 42 G HN 0.560 nan 8.290 nan 0.000 0.503 43 Y N 0.073 120.485 120.300 0.186 0.000 2.304 43 Y HA 0.533 5.083 4.550 -0.001 0.000 0.328 43 Y C 0.279 176.303 175.900 0.206 0.000 1.123 43 Y CA -0.489 57.695 58.100 0.139 0.000 1.218 43 Y CB 1.295 39.800 38.460 0.076 0.000 1.207 43 Y HN 0.402 nan 8.280 nan 0.000 0.495 44 K N 4.818 124.882 120.400 -0.559 0.000 2.579 44 K HA 0.691 5.011 4.320 -0.001 0.000 0.250 44 K C -0.813 175.336 176.600 -0.751 0.000 0.952 44 K CA -0.194 55.844 56.287 -0.414 0.000 0.857 44 K CB 0.880 33.306 32.500 -0.123 0.000 1.123 44 K HN 0.969 nan 8.250 nan 0.000 0.433 45 G N 1.136 109.576 108.800 -0.600 0.000 2.335 45 G HA2 0.171 4.131 3.960 -0.001 0.000 0.291 45 G HA3 0.171 4.131 3.960 -0.001 0.000 0.291 45 G C -1.489 173.410 174.900 -0.002 0.000 1.261 45 G CA -0.750 44.122 45.100 -0.380 0.000 0.871 45 G HN 0.320 nan 8.290 nan 0.000 0.491 46 V N 0.130 120.077 119.914 0.056 0.000 2.715 46 V HA 0.445 4.565 4.120 -0.001 0.000 0.299 46 V C -0.616 175.498 176.094 0.033 0.000 1.054 46 V CA 0.449 62.816 62.300 0.111 0.000 1.077 46 V CB 0.831 32.694 31.823 0.067 0.000 0.972 46 V HN 0.529 nan 8.190 nan 0.000 0.484 47 W N 3.523 124.874 121.300 0.085 0.000 2.632 47 W HA 0.612 5.271 4.660 -0.003 0.000 0.328 47 W C 0.192 176.701 176.519 -0.016 0.000 1.044 47 W CA -0.707 56.653 57.345 0.023 0.000 1.225 47 W CB 1.247 30.701 29.460 -0.010 0.000 1.396 47 W HN 0.366 nan 8.180 nan 0.000 0.499 48 R N 2.308 122.903 120.500 0.158 0.000 2.254 48 R HA 0.619 4.958 4.340 -0.001 0.000 0.318 48 R C 0.254 176.615 176.300 0.101 0.000 1.031 48 R CA 0.276 56.426 56.100 0.083 0.000 0.905 48 R CB 0.487 30.788 30.300 0.001 0.000 1.050 48 R HN 0.793 nan 8.270 nan 0.000 0.456 49 G N 2.930 111.769 108.800 0.065 0.000 2.712 49 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.686 49 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.686 49 G C -1.555 173.359 174.900 0.025 0.000 1.181 49 G CA -0.820 44.303 45.100 0.038 0.000 0.762 49 G HN 0.602 nan 8.290 nan 0.000 0.641 50 D N 0.223 120.622 120.400 -0.002 0.000 2.252 50 D HA 0.866 5.505 4.640 -0.001 0.000 0.245 50 D C 0.841 177.114 176.300 -0.045 0.000 1.009 50 D CA 1.251 55.237 54.000 -0.024 0.000 0.870 50 D CB 1.553 42.347 40.800 -0.011 0.000 1.251 50 D HN 1.684 nan 8.370 nan 0.000 0.460 51 G N -0.064 108.694 108.800 -0.070 0.000 2.325 51 G HA2 0.057 4.017 3.960 -0.001 0.000 0.285 51 G HA3 0.057 4.017 3.960 -0.001 0.000 0.285 51 G C -1.417 173.401 174.900 -0.137 0.000 1.303 51 G CA -0.980 44.075 45.100 -0.075 0.000 0.970 51 G HN 0.409 nan 8.290 nan 0.000 0.490 52 I N 1.582 122.070 120.570 -0.136 0.000 2.315 52 I HA 0.413 4.583 4.170 -0.001 0.000 0.291 52 I C 0.306 176.286 176.117 -0.227 0.000 1.006 52 I CA -0.545 60.621 61.300 -0.224 0.000 1.265 52 I CB 1.401 39.296 38.000 -0.175 0.000 1.387 52 I HN 0.276 nan 8.210 nan 0.000 0.475 53 M N 5.229 124.631 119.600 -0.331 0.000 2.423 53 M HA 0.447 4.926 4.480 -0.001 0.000 0.335 53 M C -0.591 175.695 176.300 -0.023 0.000 1.177 53 M CA -0.551 54.590 55.300 -0.264 0.000 1.038 53 M CB 1.473 33.648 32.600 -0.709 0.000 1.641 53 M HN 0.447 nan 8.290 nan 0.000 0.455 54 Q N 0.497 120.404 119.800 0.179 0.000 2.315 54 Q HA 0.681 5.020 4.340 -0.001 0.000 0.273 54 Q C -1.330 174.798 176.000 0.214 0.000 1.053 54 Q CA -0.213 55.699 55.803 0.183 0.000 0.817 54 Q CB 2.434 31.209 28.738 0.062 0.000 1.326 54 Q HN 0.826 nan 8.270 nan 0.000 0.423 55 T N 0.844 115.416 114.554 0.031 0.000 2.792 55 T HA 0.724 5.074 4.350 -0.001 0.000 0.303 55 T C -1.390 173.242 174.700 -0.113 0.000 1.310 55 T CA -0.344 61.693 62.100 -0.106 0.000 1.007 55 T CB 1.617 70.193 68.868 -0.487 0.000 1.335 55 T HN 0.501 nan 8.240 nan 0.000 0.504 56 T N 1.656 116.172 114.554 -0.063 0.000 2.809 56 T HA 0.432 4.782 4.350 -0.001 0.000 0.284 56 T C -0.211 174.440 174.700 -0.082 0.000 0.992 56 T CA -0.412 61.642 62.100 -0.076 0.000 0.957 56 T CB 0.683 69.501 68.868 -0.083 0.000 0.942 56 T HN 0.810 nan 8.240 nan 0.000 0.439 57 C N 5.553 124.792 119.300 -0.103 0.000 2.601 57 C HA 0.312 4.772 4.460 -0.001 0.000 0.409 57 C C -0.900 174.054 174.990 -0.061 0.000 1.293 57 C CA -1.828 57.143 59.018 -0.078 0.000 2.101 57 C CB 0.296 27.988 27.740 -0.081 0.000 2.639 57 C HN 0.683 nan 8.230 nan 0.000 0.592 58 P HA -0.118 nan 4.420 nan 0.000 0.221 58 P C 1.419 178.699 177.300 -0.033 0.000 1.141 58 P CA 1.602 64.685 63.100 -0.028 0.000 0.794 58 P CB -0.407 31.295 31.700 0.002 0.000 0.764 59 C N -3.462 115.814 119.300 -0.039 0.000 2.472 59 C HA 0.423 4.882 4.460 -0.001 0.000 0.278 59 C C 2.079 177.032 174.990 -0.060 0.000 1.447 59 C CA 0.344 59.334 59.018 -0.046 0.000 1.773 59 C CB -1.572 26.121 27.740 -0.078 0.000 1.793 59 C HN 0.408 nan 8.230 nan 0.000 0.544 60 G N 0.086 108.843 108.800 -0.071 0.000 2.213 60 G HA2 0.112 4.071 3.960 -0.001 0.000 0.226 60 G HA3 0.112 4.071 3.960 -0.001 0.000 0.226 60 G C 0.302 175.155 174.900 -0.078 0.000 0.992 60 G CA 0.133 45.186 45.100 -0.077 0.000 0.632 60 G HN 1.554 nan 8.290 nan 0.000 0.511 61 A N 0.243 123.013 122.820 -0.082 0.000 2.477 61 A HA 0.599 4.918 4.320 -0.001 0.000 0.246 61 A C 0.459 177.994 177.584 -0.082 0.000 1.078 61 A CA 0.600 52.589 52.037 -0.081 0.000 0.770 61 A CB 0.201 19.146 19.000 -0.091 0.000 1.011 61 A HN 0.523 nan 8.150 nan 0.000 0.494 62 Q N 1.126 120.885 119.800 -0.068 0.000 2.331 62 Q HA 0.501 4.841 4.340 -0.001 0.000 0.257 62 Q C -1.199 174.765 176.000 -0.060 0.000 0.957 62 Q CA 0.114 55.880 55.803 -0.061 0.000 0.923 62 Q CB 1.351 30.065 28.738 -0.040 0.000 1.212 62 Q HN 0.672 nan 8.270 nan 0.000 0.443 63 I N 1.935 122.454 120.570 -0.085 0.000 2.377 63 I HA 0.283 4.453 4.170 -0.001 0.000 0.293 63 I C -0.127 176.016 176.117 0.043 0.000 0.987 63 I CA -0.165 61.100 61.300 -0.059 0.000 1.185 63 I CB 2.001 39.913 38.000 -0.148 0.000 1.341 63 I HN 0.440 nan 8.210 nan 0.000 0.455 64 T N 4.272 118.866 114.554 0.067 0.000 2.823 64 T HA 0.689 5.039 4.350 -0.001 0.000 0.279 64 T C 0.047 174.752 174.700 0.008 0.000 0.998 64 T CA -0.769 61.345 62.100 0.024 0.000 0.994 64 T CB 1.563 70.381 68.868 -0.084 0.000 0.960 64 T HN 0.774 nan 8.240 nan 0.000 0.448 65 G N 1.728 110.431 108.800 -0.162 0.000 2.626 65 G HA2 0.496 4.455 3.960 -0.001 0.000 0.304 65 G HA3 0.496 4.455 3.960 -0.001 0.000 0.304 65 G C -0.929 173.670 174.900 -0.501 0.000 1.385 65 G CA -0.571 44.325 45.100 -0.341 0.000 0.957 65 G HN 0.757 nan 8.290 nan 0.000 0.504 66 H N 2.130 121.073 119.070 -0.211 0.000 2.640 66 H HA 0.317 4.873 4.556 -0.001 0.000 0.297 66 H C -0.529 174.666 175.328 -0.221 0.000 1.073 66 H CA -0.277 55.661 56.048 -0.183 0.000 1.305 66 H CB 1.986 31.682 29.762 -0.110 0.000 1.404 66 H HN 0.163 nan 8.280 nan 0.000 0.459 67 V N 4.408 124.216 119.914 -0.176 0.000 2.370 67 V HA 0.262 4.381 4.120 -0.001 0.000 0.283 67 V C 0.188 176.238 176.094 -0.073 0.000 1.023 67 V CA -0.561 61.624 62.300 -0.192 0.000 0.857 67 V CB 1.507 33.135 31.823 -0.324 0.000 0.985 67 V HN 0.624 nan 8.190 nan 0.000 0.443 68 K N 3.540 123.921 120.400 -0.033 0.000 2.553 68 K HA 0.451 4.770 4.320 -0.001 0.000 0.250 68 K C -0.097 176.512 176.600 0.014 0.000 0.953 68 K CA -0.549 55.734 56.287 -0.007 0.000 0.800 68 K CB 0.994 33.490 32.500 -0.007 0.000 1.243 68 K HN 0.574 nan 8.250 nan 0.000 0.435 69 N N 2.849 121.562 118.700 0.022 0.000 2.725 69 N HA -0.220 4.520 4.740 -0.001 0.000 0.251 69 N C 0.433 175.976 175.510 0.055 0.000 1.031 69 N CA 1.628 54.698 53.050 0.032 0.000 0.720 69 N CB -1.076 37.424 38.487 0.023 0.000 0.930 69 N HN 1.099 nan 8.380 nan 0.000 0.543 70 G N -1.815 107.036 108.800 0.084 0.000 2.225 70 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 70 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 70 G C 0.021 175.038 174.900 0.194 0.000 0.988 70 G CA 0.604 45.788 45.100 0.139 0.000 0.625 70 G HN 0.746 nan 8.290 nan 0.000 0.527 71 S N 0.138 115.912 115.700 0.123 0.000 2.454 71 S HA 0.743 5.213 4.470 -0.001 0.000 0.306 71 S C -0.056 174.563 174.600 0.031 0.000 1.100 71 S CA -0.324 57.943 58.200 0.112 0.000 1.087 71 S CB 0.969 64.207 63.200 0.064 0.000 1.019 71 S HN 0.529 nan 8.310 nan 0.000 0.480 72 M N 5.279 124.891 119.600 0.019 0.000 2.180 72 M HA 0.449 4.928 4.480 -0.001 0.000 0.350 72 M C -0.356 175.911 176.300 -0.054 0.000 1.125 72 M CA -0.619 54.582 55.300 -0.164 0.000 1.031 72 M CB 0.729 33.056 32.600 -0.454 0.000 1.623 72 M HN 0.635 nan 8.290 nan 0.000 0.451 73 R N 5.844 126.321 120.500 -0.039 0.000 2.202 73 R HA 0.391 4.731 4.340 -0.001 0.000 0.334 73 R C -1.099 175.230 176.300 0.048 0.000 1.036 73 R CA -0.496 55.616 56.100 0.020 0.000 0.878 73 R CB 0.521 30.840 30.300 0.031 0.000 1.067 73 R HN 0.693 nan 8.270 nan 0.000 0.457 74 I N 5.778 126.375 120.570 0.044 0.000 2.342 74 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 74 I C -0.171 175.970 176.117 0.039 0.000 1.010 74 I CA -0.513 60.825 61.300 0.063 0.000 1.308 74 I CB 1.443 39.491 38.000 0.080 0.000 1.400 74 I HN 0.381 nan 8.210 nan 0.000 0.488 75 V N 5.603 125.548 119.914 0.053 0.000 2.487 75 V HA 0.913 5.032 4.120 -0.001 0.000 0.298 75 V C 0.356 176.443 176.094 -0.012 0.000 1.028 75 V CA -0.326 61.984 62.300 0.018 0.000 0.860 75 V CB 1.692 33.559 31.823 0.074 0.000 0.991 75 V HN 1.025 nan 8.190 nan 0.000 0.427 76 G N 4.994 113.754 108.800 -0.066 0.000 2.550 76 G HA2 0.721 4.681 3.960 -0.001 0.000 0.293 76 G HA3 0.721 4.681 3.960 -0.001 0.000 0.293 76 G C -3.379 171.453 174.900 -0.113 0.000 1.402 76 G CA -0.826 44.227 45.100 -0.080 0.000 0.784 76 G HN 0.515 nan 8.290 nan 0.000 0.482 77 P HA 0.334 nan 4.420 nan 0.000 0.279 77 P C 0.377 177.639 177.300 -0.064 0.000 1.252 77 P CA -0.552 62.508 63.100 -0.066 0.000 0.811 77 P CB 1.680 33.356 31.700 -0.040 0.000 1.035 78 R N -0.152 120.375 120.500 0.046 0.000 2.293 78 R HA -0.051 4.288 4.340 -0.001 0.000 0.219 78 R C 1.629 178.259 176.300 0.550 0.000 1.091 78 R CA 1.175 57.497 56.100 0.371 0.000 1.004 78 R CB -0.749 29.858 30.300 0.513 0.000 0.865 78 R HN 0.518 nan 8.270 nan 0.000 0.469 79 T N -0.332 114.306 114.554 0.141 0.000 3.055 79 T HA -0.032 4.318 4.350 -0.001 0.000 0.265 79 T C 0.634 174.987 174.700 -0.579 0.000 1.111 79 T CA 0.508 62.517 62.100 -0.152 0.000 1.118 79 T CB -0.013 68.786 68.868 -0.114 0.000 0.909 79 T HN 0.252 nan 8.240 nan 0.000 0.501 80 C N 1.059 120.224 119.300 -0.225 0.000 2.319 80 C HA 0.559 5.019 4.460 -0.001 0.000 0.335 80 C C 2.279 177.344 174.990 0.125 0.000 1.274 80 C CA -0.668 58.237 59.018 -0.188 0.000 1.806 80 C CB 0.531 28.215 27.740 -0.093 0.000 2.329 80 C HN 0.387 nan 8.230 nan 0.000 0.524 81 S N 3.393 119.214 115.700 0.202 0.000 2.419 81 S HA -0.135 4.334 4.470 -0.001 0.000 0.235 81 S C 1.741 176.600 174.600 0.432 0.000 1.019 81 S CA 1.836 60.353 58.200 0.529 0.000 0.982 81 S CB -0.332 63.142 63.200 0.457 0.000 0.789 81 S HN 0.893 nan 8.310 nan 0.000 0.490 82 N N 0.514 119.349 118.700 0.225 0.000 2.216 82 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 82 N C 1.697 177.283 175.510 0.128 0.000 1.017 82 N CA 1.654 54.807 53.050 0.172 0.000 0.861 82 N CB -0.754 37.778 38.487 0.074 0.000 0.986 82 N HN 0.405 nan 8.380 nan 0.000 0.428 83 T N 0.159 114.727 114.554 0.024 0.000 2.684 83 T HA -0.152 4.198 4.350 -0.001 0.000 0.267 83 T C 1.557 176.115 174.700 -0.238 0.000 1.036 83 T CA 1.215 63.213 62.100 -0.170 0.000 1.148 83 T CB -0.378 68.274 68.868 -0.360 0.000 0.863 83 T HN 0.419 nan 8.240 nan 0.000 0.436 84 W N 0.602 121.956 121.300 0.091 0.000 2.436 84 W HA 0.035 4.694 4.660 -0.000 0.000 0.284 84 W C 2.403 178.876 176.519 -0.076 0.000 1.225 84 W CA 0.260 57.609 57.345 0.006 0.000 1.271 84 W CB -0.222 29.234 29.460 -0.006 0.000 1.114 84 W HN 0.367 nan 8.180 nan 0.000 0.559 85 H N -0.464 118.760 119.070 0.257 0.000 2.551 85 H HA 0.135 4.690 4.556 -0.001 0.000 0.266 85 H C 1.812 177.205 175.328 0.109 0.000 0.977 85 H CA 1.178 57.323 56.048 0.161 0.000 1.163 85 H CB -0.237 29.604 29.762 0.132 0.000 1.381 85 H HN 0.175 nan 8.280 nan 0.000 0.581 86 G N 2.506 111.411 108.800 0.175 0.000 2.295 86 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.287 86 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.287 86 G C 0.410 175.408 174.900 0.163 0.000 1.055 86 G CA 0.728 45.903 45.100 0.124 0.000 0.922 86 G HN 0.552 nan 8.290 nan 0.000 0.503 87 T N -2.650 112.023 114.554 0.197 0.000 2.942 87 T HA 0.734 5.083 4.350 -0.001 0.000 0.289 87 T C -0.648 174.232 174.700 0.299 0.000 1.044 87 T CA -1.029 61.206 62.100 0.226 0.000 1.023 87 T CB 2.677 71.647 68.868 0.169 0.000 1.123 87 T HN 0.988 nan 8.240 nan 0.000 0.512 88 F N 3.215 123.296 119.950 0.218 0.000 2.496 88 F HA 0.511 5.038 4.527 0.000 0.000 0.341 88 F C -2.604 173.340 175.800 0.239 0.000 1.134 88 F CA -2.606 55.533 58.000 0.232 0.000 0.968 88 F CB 2.141 41.343 39.000 0.336 0.000 1.205 88 F HN 0.341 nan 8.300 nan 0.000 0.436 89 P HA 0.269 nan 4.420 nan 0.000 0.287 89 P C -0.579 176.678 177.300 -0.071 0.000 1.294 89 P CA 0.134 63.202 63.100 -0.054 0.000 0.776 89 P CB 1.139 32.785 31.700 -0.090 0.000 0.889 90 I N 4.748 125.399 120.570 0.136 0.000 2.315 90 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 90 I C 0.713 176.891 176.117 0.100 0.000 1.006 90 I CA 0.031 61.446 61.300 0.191 0.000 1.265 90 I CB 0.615 38.767 38.000 0.254 0.000 1.387 90 I HN 0.471 nan 8.210 nan 0.000 0.475 91 N N 4.221 122.976 118.700 0.093 0.000 3.364 91 N HA 0.388 5.127 4.740 -0.001 0.000 0.294 91 N C 0.014 175.534 175.510 0.017 0.000 1.562 91 N CA -0.555 52.531 53.050 0.060 0.000 0.862 91 N CB 0.676 39.214 38.487 0.085 0.000 1.691 91 N HN 0.316 nan 8.380 nan 0.000 0.572 92 A N -1.551 121.215 122.820 -0.090 0.000 2.248 92 A HA 0.082 4.401 4.320 -0.001 0.000 0.210 92 A C -0.036 177.177 177.584 -0.620 0.000 1.174 92 A CA 0.811 52.654 52.037 -0.325 0.000 0.750 92 A CB -1.103 17.641 19.000 -0.427 0.000 0.780 92 A HN 0.576 nan 8.150 nan 0.000 0.478 93 Y N -0.843 119.485 120.300 0.046 0.000 2.612 93 Y HA 0.185 4.735 4.550 -0.000 0.000 0.250 93 Y C 0.570 176.490 175.900 0.035 0.000 1.175 93 Y CA -0.352 57.766 58.100 0.031 0.000 1.205 93 Y CB 0.076 38.540 38.460 0.007 0.000 1.201 93 Y HN 0.026 nan 8.280 nan 0.000 0.532 94 T N 1.717 116.343 114.554 0.120 0.000 2.832 94 T HA 0.402 4.752 4.350 -0.001 0.000 0.296 94 T C 0.415 175.196 174.700 0.135 0.000 0.968 94 T CA -0.170 62.027 62.100 0.162 0.000 1.107 94 T CB 0.835 69.842 68.868 0.230 0.000 0.916 94 T HN 0.310 nan 8.240 nan 0.000 0.517 95 T N -0.385 114.254 114.554 0.142 0.000 2.906 95 T HA 0.879 5.229 4.350 -0.001 0.000 0.295 95 T C -0.122 174.618 174.700 0.066 0.000 1.075 95 T CA -0.410 61.742 62.100 0.087 0.000 1.005 95 T CB 2.075 70.980 68.868 0.061 0.000 1.136 95 T HN 1.125 nan 8.240 nan 0.000 0.498 96 G N 1.482 110.297 108.800 0.026 0.000 2.357 96 G HA2 0.291 4.251 3.960 -0.001 0.000 0.643 96 G HA3 0.291 4.251 3.960 -0.001 0.000 0.643 96 G C -2.727 172.164 174.900 -0.015 0.000 1.358 96 G CA -0.332 44.758 45.100 -0.018 0.000 0.986 96 G HN 0.696 nan 8.290 nan 0.000 0.620 97 P HA 0.276 nan 4.420 nan 0.000 0.249 97 P C 0.479 177.780 177.300 0.002 0.000 1.229 97 P CA 0.233 63.323 63.100 -0.016 0.000 0.788 97 P CB -0.038 31.648 31.700 -0.023 0.000 1.072 98 C N -1.457 117.850 119.300 0.012 0.000 2.401 98 C HA 0.756 5.216 4.460 -0.001 0.000 0.356 98 C C 0.417 175.548 174.990 0.234 0.000 1.192 98 C CA -0.224 58.858 59.018 0.107 0.000 2.028 98 C CB 1.435 29.209 27.740 0.057 0.000 2.344 98 C HN 0.121 nan 8.230 nan 0.000 0.525 99 T N 1.962 116.666 114.554 0.250 0.000 2.909 99 T HA 0.588 4.938 4.350 -0.001 0.000 0.299 99 T C -2.937 171.632 174.700 -0.219 0.000 1.073 99 T CA -1.048 61.087 62.100 0.058 0.000 0.999 99 T CB 1.660 70.481 68.868 -0.079 0.000 1.098 99 T HN 0.524 nan 8.240 nan 0.000 0.477 100 P HA 0.232 nan 4.420 nan 0.000 0.271 100 P C -0.946 175.986 177.300 -0.613 0.000 1.216 100 P CA -0.227 62.140 63.100 -1.221 0.000 0.776 100 P CB 0.789 31.395 31.700 -1.822 0.000 0.881 101 S N 3.308 118.761 115.700 -0.412 0.000 2.426 101 S HA 0.404 4.873 4.470 -0.001 0.000 0.236 101 S C -2.249 172.310 174.600 -0.068 0.000 1.368 101 S CA -1.855 56.230 58.200 -0.192 0.000 1.154 101 S CB -0.333 62.811 63.200 -0.094 0.000 1.037 101 S HN 0.243 nan 8.310 nan 0.000 0.481 102 P HA 0.295 nan 4.420 nan 0.000 0.274 102 P C -0.559 176.794 177.300 0.088 0.000 1.246 102 P CA -0.444 62.705 63.100 0.082 0.000 0.795 102 P CB 0.529 32.246 31.700 0.028 0.000 1.006 103 A N 2.715 125.610 122.820 0.124 0.000 2.401 103 A HA 0.339 4.659 4.320 -0.001 0.000 0.259 103 A C -1.064 176.641 177.584 0.200 0.000 1.103 103 A CA -1.107 51.000 52.037 0.118 0.000 0.789 103 A CB -0.734 18.317 19.000 0.086 0.000 1.035 103 A HN 0.441 nan 8.150 nan 0.000 0.491 104 P HA -0.164 nan 4.420 nan 0.000 0.222 104 P C 0.419 177.769 177.300 0.084 0.000 1.147 104 P CA 1.391 64.604 63.100 0.188 0.000 0.790 104 P CB -0.357 31.395 31.700 0.085 0.000 0.780 105 N N -0.527 118.203 118.700 0.049 0.000 2.484 105 N HA -0.002 4.737 4.740 -0.001 0.000 0.245 105 N C 0.152 175.640 175.510 -0.036 0.000 1.184 105 N CA -0.908 52.113 53.050 -0.049 0.000 0.884 105 N CB -0.830 37.645 38.487 -0.018 0.000 1.182 105 N HN 0.177 nan 8.380 nan 0.000 0.493 106 Y N -2.303 118.025 120.300 0.047 0.000 2.326 106 Y HA 0.406 4.955 4.550 -0.001 0.000 0.333 106 Y C 0.911 176.828 175.900 0.029 0.000 1.240 106 Y CA -0.959 57.162 58.100 0.035 0.000 1.365 106 Y CB 0.842 39.329 38.460 0.044 0.000 1.289 106 Y HN -0.109 nan 8.280 nan 0.000 0.548 107 S N 1.507 117.275 115.700 0.114 0.000 2.355 107 S HA 0.246 4.716 4.470 -0.001 0.000 0.216 107 S C 0.274 174.957 174.600 0.138 0.000 1.037 107 S CA 0.264 58.495 58.200 0.052 0.000 0.955 107 S CB -0.029 63.194 63.200 0.039 0.000 0.877 107 S HN 0.662 nan 8.310 nan 0.000 0.488 108 R N -0.011 120.579 120.500 0.150 0.000 2.807 108 R HA 0.797 5.137 4.340 -0.001 0.000 0.276 108 R C -1.229 175.054 176.300 -0.028 0.000 0.979 108 R CA -0.522 55.624 56.100 0.076 0.000 0.928 108 R CB 2.023 32.334 30.300 0.019 0.000 1.191 108 R HN 0.309 nan 8.270 nan 0.000 0.471 109 A N 2.175 124.864 122.820 -0.219 0.000 2.539 109 A HA 0.553 4.872 4.320 -0.001 0.000 0.296 109 A C -1.383 175.985 177.584 -0.361 0.000 1.073 109 A CA -0.719 51.022 52.037 -0.494 0.000 0.700 109 A CB 1.597 19.796 19.000 -1.334 0.000 1.296 109 A HN 0.553 nan 8.150 nan 0.000 0.405 110 L N 1.555 122.632 121.223 -0.243 0.000 2.272 110 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 110 L C -1.328 175.676 176.870 0.223 0.000 1.032 110 L CA -0.295 54.520 54.840 -0.041 0.000 0.810 110 L CB 1.223 43.201 42.059 -0.135 0.000 1.205 110 L HN 0.840 nan 8.230 nan 0.000 0.422 111 W N 5.944 127.325 121.300 0.135 0.000 2.475 111 W HA 0.352 5.011 4.660 -0.001 0.000 0.320 111 W C -0.288 176.369 176.519 0.229 0.000 1.022 111 W CA -1.367 56.136 57.345 0.263 0.000 1.240 111 W CB 0.907 30.509 29.460 0.237 0.000 1.328 111 W HN 0.382 nan 8.180 nan 0.000 0.439 112 R N 5.050 125.715 120.500 0.276 0.000 2.272 112 R HA 0.199 4.539 4.340 -0.001 0.000 0.334 112 R C 0.794 176.884 176.300 -0.349 0.000 1.117 112 R CA 0.208 56.169 56.100 -0.230 0.000 0.966 112 R CB 0.385 30.574 30.300 -0.185 0.000 1.049 112 R HN 0.558 nan 8.270 nan 0.000 0.477 113 V N 0.996 120.611 119.914 -0.498 0.000 3.590 113 V HA 0.433 4.552 4.120 -0.001 0.000 0.265 113 V C 0.530 176.428 176.094 -0.327 0.000 1.239 113 V CA 0.680 62.632 62.300 -0.580 0.000 1.117 113 V CB 0.092 31.483 31.823 -0.721 0.000 0.818 113 V HN 0.598 nan 8.190 nan 0.000 0.451 114 A N -0.790 121.871 122.820 -0.265 0.000 2.583 114 A HA 0.887 5.206 4.320 -0.001 0.000 0.289 114 A C 1.107 178.592 177.584 -0.164 0.000 1.151 114 A CA -0.028 51.906 52.037 -0.172 0.000 0.695 114 A CB 0.793 19.713 19.000 -0.132 0.000 1.290 114 A HN 0.729 nan 8.150 nan 0.000 0.419 115 A N -0.527 122.234 122.820 -0.099 0.000 1.927 115 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 115 A C 1.081 178.620 177.584 -0.074 0.000 1.185 115 A CA 2.348 54.347 52.037 -0.062 0.000 0.639 115 A CB -0.345 18.637 19.000 -0.029 0.000 0.820 115 A HN 0.741 nan 8.150 nan 0.000 0.451 116 E N -1.080 119.062 120.200 -0.096 0.000 2.921 116 E HA 0.125 4.475 4.350 -0.001 0.000 0.203 116 E C -1.007 175.531 176.600 -0.103 0.000 0.975 116 E CA -0.193 56.160 56.400 -0.079 0.000 1.225 116 E CB 0.605 30.306 29.700 0.002 0.000 1.048 116 E HN 0.448 nan 8.360 nan 0.000 0.477 117 E N 0.227 120.305 120.200 -0.203 0.000 2.256 117 E HA 0.409 4.759 4.350 -0.001 0.000 0.267 117 E C -1.047 175.377 176.600 -0.294 0.000 0.892 117 E CA -0.636 55.679 56.400 -0.142 0.000 0.775 117 E CB 1.725 31.373 29.700 -0.087 0.000 1.207 117 E HN 0.041 nan 8.360 nan 0.000 0.420 118 Y N -0.421 119.849 120.300 -0.049 0.000 2.536 118 Y HA 0.476 5.026 4.550 -0.001 0.000 0.347 118 Y C -0.057 175.803 175.900 -0.067 0.000 1.000 118 Y CA -0.966 57.102 58.100 -0.054 0.000 1.051 118 Y CB 2.078 40.527 38.460 -0.019 0.000 1.259 118 Y HN 0.176 nan 8.280 nan 0.000 0.468 119 V N 2.186 122.163 119.914 0.104 0.000 2.581 119 V HA 0.274 4.394 4.120 -0.001 0.000 0.303 119 V C -0.573 175.588 176.094 0.112 0.000 1.041 119 V CA -0.884 61.443 62.300 0.045 0.000 0.907 119 V CB 1.800 33.563 31.823 -0.100 0.000 0.994 119 V HN 0.779 nan 8.190 nan 0.000 0.442 120 E N 3.656 123.888 120.200 0.054 0.000 2.227 120 E HA 0.484 4.833 4.350 -0.001 0.000 0.282 120 E C -1.440 175.180 176.600 0.033 0.000 1.015 120 E CA -0.393 56.022 56.400 0.025 0.000 0.823 120 E CB 1.653 31.358 29.700 0.008 0.000 1.081 120 E HN 0.452 nan 8.360 nan 0.000 0.396 121 V N 4.187 124.093 119.914 -0.013 0.000 2.398 121 V HA 0.280 4.400 4.120 -0.001 0.000 0.286 121 V C -0.125 176.007 176.094 0.063 0.000 1.026 121 V CA -0.586 61.722 62.300 0.014 0.000 0.868 121 V CB 1.841 33.585 31.823 -0.132 0.000 0.982 121 V HN 0.735 nan 8.190 nan 0.000 0.443 122 T N 5.466 120.119 114.554 0.165 0.000 2.779 122 T HA 0.434 4.784 4.350 -0.001 0.000 0.280 122 T C -0.145 174.712 174.700 0.261 0.000 0.987 122 T CA -0.475 61.739 62.100 0.190 0.000 0.966 122 T CB 1.013 69.980 68.868 0.165 0.000 0.933 122 T HN 0.602 nan 8.240 nan 0.000 0.442 123 R N 2.941 123.542 120.500 0.168 0.000 2.229 123 R HA 0.568 4.908 4.340 -0.001 0.000 0.332 123 R C -1.475 174.826 176.300 0.001 0.000 0.989 123 R CA -0.389 55.737 56.100 0.042 0.000 0.842 123 R CB 0.512 30.692 30.300 -0.200 0.000 1.119 123 R HN 0.414 nan 8.270 nan 0.000 0.456 124 V N 5.820 125.771 119.914 0.062 0.000 2.376 124 V HA 0.404 4.524 4.120 -0.001 0.000 0.287 124 V C 0.972 177.113 176.094 0.078 0.000 1.015 124 V CA 0.386 62.748 62.300 0.104 0.000 0.834 124 V CB 0.921 32.882 31.823 0.230 0.000 1.001 124 V HN 1.162 nan 8.190 nan 0.000 0.428 125 G N 5.330 114.133 108.800 0.005 0.000 2.602 125 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.310 125 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.310 125 G C 0.355 175.154 174.900 -0.169 0.000 1.183 125 G CA 0.697 45.792 45.100 -0.010 0.000 0.979 125 G HN 0.636 nan 8.290 nan 0.000 0.545 126 D N 0.905 121.137 120.400 -0.280 0.000 2.363 126 D HA 0.361 5.001 4.640 -0.001 0.000 0.214 126 D C 0.312 176.045 176.300 -0.946 0.000 1.093 126 D CA 0.292 53.931 54.000 -0.602 0.000 0.837 126 D CB 0.107 40.504 40.800 -0.671 0.000 0.948 126 D HN 0.206 nan 8.370 nan 0.000 0.507 127 F N 0.139 119.830 119.950 -0.430 0.000 2.480 127 F HA 0.445 4.972 4.527 0.000 0.000 0.329 127 F C 0.426 175.773 175.800 -0.754 0.000 1.091 127 F CA -0.890 56.811 58.000 -0.499 0.000 0.972 127 F CB 1.245 40.072 39.000 -0.288 0.000 1.150 127 F HN -0.220 nan 8.300 nan 0.000 0.467 128 H N 0.603 119.511 119.070 -0.271 0.000 2.572 128 H HA 0.575 5.131 4.556 -0.001 0.000 0.359 128 H C -1.558 173.474 175.328 -0.494 0.000 1.134 128 H CA -0.971 54.927 56.048 -0.250 0.000 1.187 128 H CB 1.541 31.261 29.762 -0.069 0.000 1.597 128 H HN 0.471 nan 8.280 nan 0.000 0.524 129 Y N 0.077 120.495 120.300 0.196 0.000 2.462 129 Y HA 0.378 4.927 4.550 -0.000 0.000 0.346 129 Y C -0.464 175.484 175.900 0.080 0.000 0.976 129 Y CA -1.289 56.893 58.100 0.137 0.000 1.044 129 Y CB 1.536 40.065 38.460 0.115 0.000 1.230 129 Y HN 0.335 nan 8.280 nan 0.000 0.455 130 V N 2.501 122.501 119.914 0.144 0.000 2.370 130 V HA 0.059 4.178 4.120 -0.001 0.000 0.257 130 V C 0.658 176.812 176.094 0.099 0.000 1.064 130 V CA 0.261 62.538 62.300 -0.038 0.000 0.975 130 V CB 0.007 31.460 31.823 -0.617 0.000 1.067 130 V HN 1.045 nan 8.190 nan 0.000 0.485 131 T N 0.529 115.144 114.554 0.102 0.000 3.086 131 T HA 0.447 4.796 4.350 -0.001 0.000 0.250 131 T C 0.667 175.411 174.700 0.073 0.000 1.074 131 T CA 0.327 62.487 62.100 0.100 0.000 0.988 131 T CB 0.404 69.323 68.868 0.084 0.000 0.988 131 T HN 0.842 nan 8.240 nan 0.000 0.530 132 G N 1.322 110.158 108.800 0.060 0.000 2.616 132 G HA2 0.571 4.530 3.960 -0.001 0.000 0.294 132 G HA3 0.571 4.530 3.960 -0.001 0.000 0.294 132 G C -1.500 173.428 174.900 0.047 0.000 1.489 132 G CA -1.149 43.983 45.100 0.053 0.000 0.836 132 G HN 0.581 nan 8.290 nan 0.000 0.527 133 M N -0.381 119.255 119.600 0.059 0.000 2.471 133 M HA 0.533 5.012 4.480 -0.001 0.000 0.284 133 M C 0.451 176.790 176.300 0.066 0.000 1.203 133 M CA -0.548 54.789 55.300 0.061 0.000 0.915 133 M CB 1.815 34.459 32.600 0.073 0.000 1.734 133 M HN 0.562 nan 8.290 nan 0.000 0.485 134 T N -2.533 112.067 114.554 0.077 0.000 3.067 134 T HA 0.134 4.484 4.350 -0.001 0.000 0.261 134 T C 0.636 175.372 174.700 0.059 0.000 1.110 134 T CA 0.916 63.062 62.100 0.078 0.000 1.113 134 T CB -0.075 68.866 68.868 0.121 0.000 0.917 134 T HN 0.779 nan 8.240 nan 0.000 0.499 135 T N 1.167 115.754 114.554 0.054 0.000 2.923 135 T HA 0.372 4.721 4.350 -0.001 0.000 0.311 135 T C -1.913 172.821 174.700 0.057 0.000 1.183 135 T CA -0.735 61.393 62.100 0.047 0.000 1.020 135 T CB 1.881 70.769 68.868 0.034 0.000 1.165 135 T HN 0.100 nan 8.240 nan 0.000 0.482 136 D N 2.605 123.038 120.400 0.055 0.000 2.414 136 D HA 0.157 4.797 4.640 -0.001 0.000 0.242 136 D C 0.542 176.881 176.300 0.065 0.000 1.129 136 D CA 0.827 54.866 54.000 0.065 0.000 0.885 136 D CB 0.311 41.140 40.800 0.049 0.000 1.198 136 D HN 0.629 nan 8.370 nan 0.000 0.437 137 N N 1.033 119.785 118.700 0.086 0.000 2.754 137 N HA -0.166 4.574 4.740 -0.001 0.000 0.248 137 N C -0.189 175.374 175.510 0.088 0.000 1.093 137 N CA 0.791 53.891 53.050 0.085 0.000 0.699 137 N CB -1.759 36.756 38.487 0.048 0.000 1.016 137 N HN 0.324 nan 8.380 nan 0.000 0.552 138 V N -1.624 118.353 119.914 0.105 0.000 2.673 138 V HA 0.169 4.289 4.120 -0.001 0.000 0.303 138 V C 0.949 177.092 176.094 0.082 0.000 1.046 138 V CA -0.260 62.075 62.300 0.060 0.000 1.126 138 V CB 0.980 32.813 31.823 0.016 0.000 0.934 138 V HN 0.201 nan 8.190 nan 0.000 0.487 139 K N 4.785 125.199 120.400 0.023 0.000 2.285 139 K HA 0.518 4.837 4.320 -0.001 0.000 0.286 139 K C -0.280 176.278 176.600 -0.069 0.000 1.072 139 K CA -0.133 56.166 56.287 0.021 0.000 0.913 139 K CB 0.108 32.611 32.500 0.005 0.000 1.067 139 K HN 1.143 nan 8.250 nan 0.000 0.479 140 C N 2.760 122.022 119.300 -0.063 0.000 2.667 140 C HA 0.737 5.196 4.460 -0.001 0.000 0.323 140 C C -2.459 172.467 174.990 -0.107 0.000 1.214 140 C CA -2.652 56.214 59.018 -0.253 0.000 1.721 140 C CB 0.870 28.321 27.740 -0.481 0.000 2.275 140 C HN 0.622 nan 8.230 nan 0.000 0.491 141 P HA 0.138 nan 4.420 nan 0.000 0.269 141 P C 0.791 178.208 177.300 0.194 0.000 1.217 141 P CA -0.221 62.942 63.100 0.106 0.000 0.783 141 P CB 0.196 32.049 31.700 0.256 0.000 0.898 142 C N -0.953 118.433 119.300 0.143 0.000 2.539 142 C HA 0.063 4.523 4.460 -0.001 0.000 0.268 142 C C 0.805 175.860 174.990 0.109 0.000 1.395 142 C CA -0.024 59.061 59.018 0.112 0.000 1.757 142 C CB -1.398 26.388 27.740 0.077 0.000 1.851 142 C HN 0.562 nan 8.230 nan 0.000 0.545 143 Q N 1.799 121.671 119.800 0.120 0.000 2.394 143 Q HA 0.597 4.937 4.340 -0.001 0.000 0.273 143 Q C -0.585 175.375 176.000 -0.067 0.000 1.089 143 Q CA -0.417 55.403 55.803 0.028 0.000 0.812 143 Q CB 2.208 30.938 28.738 -0.014 0.000 1.353 143 Q HN 0.486 nan 8.270 nan 0.000 0.438 144 V N 0.110 119.862 119.914 -0.269 0.000 2.715 144 V HA 0.460 4.580 4.120 -0.001 0.000 0.299 144 V C -2.014 173.742 176.094 -0.564 0.000 1.054 144 V CA -1.038 60.872 62.300 -0.649 0.000 1.077 144 V CB -0.084 31.336 31.823 -0.671 0.000 0.972 144 V HN 0.830 nan 8.190 nan 0.000 0.484 145 P HA 0.454 nan 4.420 nan 0.000 0.282 145 P C -0.213 176.742 177.300 -0.576 0.000 1.287 145 P CA -0.419 62.311 63.100 -0.617 0.000 0.792 145 P CB 0.869 32.155 31.700 -0.690 0.000 1.163 146 A N 1.298 123.945 122.820 -0.287 0.000 2.483 146 A HA 0.223 4.542 4.320 -0.001 0.000 0.238 146 A C -1.098 176.263 177.584 -0.372 0.000 1.070 146 A CA -0.812 51.122 52.037 -0.172 0.000 0.770 146 A CB -1.145 17.872 19.000 0.028 0.000 1.008 146 A HN 0.437 nan 8.150 nan 0.000 0.497 147 P HA -0.265 nan 4.420 nan 0.000 0.217 147 P C 1.060 178.159 177.300 -0.334 0.000 1.148 147 P CA 1.865 64.737 63.100 -0.380 0.000 0.834 147 P CB -0.090 31.555 31.700 -0.091 0.000 0.783 148 E N -0.627 119.403 120.200 -0.283 0.000 2.333 148 E HA -0.159 4.191 4.350 -0.001 0.000 0.198 148 E C 1.127 177.520 176.600 -0.344 0.000 1.007 148 E CA 0.726 56.924 56.400 -0.337 0.000 0.845 148 E CB -0.925 28.523 29.700 -0.421 0.000 0.766 148 E HN 0.229 nan 8.360 nan 0.000 0.507 149 F N 0.315 120.112 119.950 -0.256 0.000 2.789 149 F HA 0.249 4.775 4.527 -0.003 0.000 0.300 149 F C 0.480 176.277 175.800 -0.005 0.000 1.132 149 F CA -0.137 57.795 58.000 -0.114 0.000 1.404 149 F CB 0.105 38.956 39.000 -0.247 0.000 1.114 149 F HN -0.140 nan 8.300 nan 0.000 0.584 150 F N 0.168 120.131 119.950 0.022 0.000 2.429 150 F HA 0.056 4.584 4.527 0.001 0.000 0.348 150 F C 1.738 177.293 175.800 -0.409 0.000 1.109 150 F CA -0.395 57.538 58.000 -0.111 0.000 1.232 150 F CB 0.791 39.635 39.000 -0.261 0.000 1.157 150 F HN -0.236 nan 8.300 nan 0.000 0.564 151 T N 0.535 115.049 114.554 -0.066 0.000 2.867 151 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 151 T C 0.271 174.802 174.700 -0.282 0.000 1.057 151 T CA 1.131 63.029 62.100 -0.337 0.000 1.136 151 T CB -0.141 68.824 68.868 0.161 0.000 0.874 151 T HN 0.560 nan 8.240 nan 0.000 0.466 152 E N 0.072 120.181 120.200 -0.151 0.000 2.321 152 E HA 0.465 4.814 4.350 -0.001 0.000 0.281 152 E C -2.088 174.428 176.600 -0.140 0.000 0.910 152 E CA -0.417 55.900 56.400 -0.138 0.000 0.770 152 E CB 2.064 31.680 29.700 -0.139 0.000 1.225 152 E HN -0.118 nan 8.360 nan 0.000 0.417 153 V N 4.255 124.106 119.914 -0.105 0.000 2.483 153 V HA 0.219 4.338 4.120 -0.001 0.000 0.297 153 V C -0.627 175.451 176.094 -0.026 0.000 1.027 153 V CA -0.624 61.615 62.300 -0.102 0.000 0.855 153 V CB 1.697 33.471 31.823 -0.082 0.000 0.995 153 V HN 0.908 nan 8.190 nan 0.000 0.424 154 D N 4.597 124.988 120.400 -0.014 0.000 2.704 154 D HA -0.208 4.432 4.640 -0.001 0.000 0.232 154 D C 1.317 177.612 176.300 -0.008 0.000 1.183 154 D CA 1.598 55.603 54.000 0.008 0.000 0.647 154 D CB -0.821 40.007 40.800 0.045 0.000 1.013 154 D HN 1.417 nan 8.370 nan 0.000 0.415 155 G N -1.956 106.826 108.800 -0.031 0.000 2.184 155 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.264 155 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.264 155 G C 0.348 175.235 174.900 -0.022 0.000 0.975 155 G CA 0.298 45.378 45.100 -0.033 0.000 0.642 155 G HN 0.600 nan 8.290 nan 0.000 0.536 156 V N 1.195 121.103 119.914 -0.009 0.000 2.357 156 V HA 0.494 4.614 4.120 -0.001 0.000 0.284 156 V C 0.871 176.962 176.094 -0.006 0.000 1.018 156 V CA -0.833 61.482 62.300 0.024 0.000 0.841 156 V CB 1.456 33.332 31.823 0.088 0.000 0.991 156 V HN 0.478 nan 8.190 nan 0.000 0.437 157 R N 3.749 124.243 120.500 -0.009 0.000 2.491 157 R HA 0.340 4.680 4.340 -0.001 0.000 0.283 157 R C 0.297 176.567 176.300 -0.050 0.000 1.072 157 R CA 0.029 56.103 56.100 -0.043 0.000 1.048 157 R CB 0.508 30.797 30.300 -0.018 0.000 0.983 157 R HN 0.774 nan 8.270 nan 0.000 0.450 158 L N 2.806 123.945 121.223 -0.140 0.000 2.749 158 L HA 0.241 4.581 4.340 -0.001 0.000 0.242 158 L C 0.191 177.078 176.870 0.028 0.000 1.103 158 L CA -0.214 54.519 54.840 -0.178 0.000 0.906 158 L CB 0.240 42.124 42.059 -0.292 0.000 1.228 158 L HN 0.680 nan 8.230 nan 0.000 0.517 159 H N -0.419 118.632 119.070 -0.032 0.000 2.529 159 H HA 0.362 4.917 4.556 -0.000 0.000 0.348 159 H C 0.301 175.642 175.328 0.022 0.000 1.152 159 H CA -1.082 54.965 56.048 -0.002 0.000 1.202 159 H CB 1.907 31.685 29.762 0.027 0.000 1.562 159 H HN -0.062 nan 8.280 nan 0.000 0.515 160 R N 1.359 121.962 120.500 0.171 0.000 2.055 160 R HA -0.101 4.239 4.340 -0.001 0.000 0.228 160 R C 0.324 176.683 176.300 0.098 0.000 1.143 160 R CA 0.896 57.065 56.100 0.115 0.000 0.945 160 R CB -0.456 29.902 30.300 0.097 0.000 0.841 160 R HN 0.500 nan 8.270 nan 0.000 0.429 161 Y N 1.324 121.646 120.300 0.037 0.000 2.313 161 Y HA 0.452 5.001 4.550 -0.001 0.000 0.332 161 Y C -0.759 175.201 175.900 0.099 0.000 1.071 161 Y CA -0.837 57.281 58.100 0.031 0.000 1.169 161 Y CB 1.057 39.517 38.460 -0.000 0.000 1.192 161 Y HN 0.268 nan 8.280 nan 0.000 0.487 162 A N 8.181 130.449 122.820 -0.919 0.000 2.488 162 A HA 0.552 4.871 4.320 -0.001 0.000 0.295 162 A C -2.954 174.248 177.584 -0.637 0.000 1.045 162 A CA -1.535 50.155 52.037 -0.579 0.000 0.703 162 A CB 0.885 19.832 19.000 -0.088 0.000 1.271 162 A HN 0.578 nan 8.150 nan 0.000 0.400 163 P HA 0.403 nan 4.420 nan 0.000 0.272 163 P C 0.251 177.611 177.300 0.101 0.000 1.223 163 P CA 0.061 63.125 63.100 -0.060 0.000 0.784 163 P CB 0.785 32.527 31.700 0.071 0.000 0.923 164 A N 1.890 124.752 122.820 0.070 0.000 2.546 164 A HA 0.057 4.377 4.320 -0.001 0.000 0.243 164 A C 0.565 178.222 177.584 0.123 0.000 1.063 164 A CA -0.194 51.877 52.037 0.057 0.000 0.757 164 A CB -0.574 18.451 19.000 0.042 0.000 0.991 164 A HN 0.732 nan 8.150 nan 0.000 0.503 165 C N 4.498 123.791 119.300 -0.012 0.000 2.394 165 C HA 0.399 4.858 4.460 -0.001 0.000 0.362 165 C C 0.807 175.793 174.990 -0.007 0.000 1.268 165 C CA -0.789 58.184 59.018 -0.075 0.000 1.828 165 C CB -1.144 26.328 27.740 -0.447 0.000 2.442 165 C HN 0.885 nan 8.230 nan 0.000 0.549 166 K N 5.341 125.778 120.400 0.063 0.000 2.230 166 K HA 0.258 4.577 4.320 -0.001 0.000 0.253 166 K C -2.225 174.386 176.600 0.018 0.000 1.008 166 K CA -0.732 55.581 56.287 0.042 0.000 0.910 166 K CB 0.142 32.678 32.500 0.060 0.000 0.994 166 K HN 0.501 nan 8.250 nan 0.000 0.495 167 P HA -0.064 nan 4.420 nan 0.000 0.262 167 P C -0.816 176.494 177.300 0.017 0.000 1.182 167 P CA 0.393 63.498 63.100 0.008 0.000 0.761 167 P CB 0.333 32.040 31.700 0.012 0.000 0.795 168 L N 3.840 125.068 121.223 0.009 0.000 2.331 168 L HA 0.219 4.559 4.340 -0.001 0.000 0.278 168 L C 0.349 177.236 176.870 0.029 0.000 1.106 168 L CA -0.362 54.491 54.840 0.021 0.000 0.824 168 L CB 0.100 42.164 42.059 0.009 0.000 1.142 168 L HN 0.186 nan 8.230 nan 0.000 0.443 169 L N 4.750 125.997 121.223 0.041 0.000 2.265 169 L HA 0.393 4.733 4.340 -0.001 0.000 0.288 169 L C 0.916 177.819 176.870 0.055 0.000 1.058 169 L CA -0.177 54.690 54.840 0.046 0.000 0.809 169 L CB 0.846 42.936 42.059 0.052 0.000 1.179 169 L HN 0.640 nan 8.230 nan 0.000 0.429 170 R N 1.203 121.732 120.500 0.048 0.000 2.446 170 R HA 0.251 4.591 4.340 -0.001 0.000 0.254 170 R C -0.329 176.003 176.300 0.055 0.000 0.918 170 R CA -0.039 56.093 56.100 0.052 0.000 1.069 170 R CB 0.902 31.224 30.300 0.037 0.000 1.194 170 R HN 0.628 nan 8.270 nan 0.000 0.534 171 E N 1.026 121.255 120.200 0.049 0.000 2.256 171 E HA 0.167 4.516 4.350 -0.001 0.000 0.268 171 E C -0.887 175.741 176.600 0.046 0.000 0.877 171 E CA -0.497 55.929 56.400 0.044 0.000 0.757 171 E CB 1.861 31.580 29.700 0.031 0.000 1.183 171 E HN 0.053 nan 8.360 nan 0.000 0.418 172 E N -0.563 119.665 120.200 0.047 0.000 2.476 172 E HA -0.197 4.152 4.350 -0.001 0.000 0.251 172 E C -0.459 176.169 176.600 0.047 0.000 1.130 172 E CA 0.576 57.001 56.400 0.041 0.000 0.736 172 E CB -1.432 28.285 29.700 0.028 0.000 1.298 172 E HN 0.302 nan 8.360 nan 0.000 0.400 173 V N -2.949 117.007 119.914 0.069 0.000 3.046 173 V HA 0.880 5.000 4.120 -0.001 0.000 0.316 173 V C 0.320 176.478 176.094 0.106 0.000 1.104 173 V CA -0.169 62.180 62.300 0.082 0.000 1.006 173 V CB 2.206 34.084 31.823 0.092 0.000 1.058 173 V HN 0.204 nan 8.190 nan 0.000 0.440 174 T N -0.085 114.531 114.554 0.103 0.000 2.906 174 T HA 0.837 5.186 4.350 -0.001 0.000 0.295 174 T C -0.785 174.018 174.700 0.172 0.000 1.061 174 T CA -0.532 61.617 62.100 0.082 0.000 1.000 174 T CB 1.824 70.681 68.868 -0.018 0.000 1.103 174 T HN 1.287 nan 8.240 nan 0.000 0.486 175 F N 0.379 120.401 119.950 0.120 0.000 2.556 175 F HA 0.879 5.406 4.527 -0.001 0.000 0.327 175 F C -1.486 174.412 175.800 0.162 0.000 1.059 175 F CA -1.801 56.263 58.000 0.107 0.000 0.953 175 F CB 0.782 39.830 39.000 0.080 0.000 1.227 175 F HN 0.363 nan 8.300 nan 0.000 0.478 176 L N 2.953 124.341 121.223 0.275 0.000 2.287 176 L HA 0.542 4.882 4.340 -0.001 0.000 0.287 176 L C -0.597 176.429 176.870 0.259 0.000 1.022 176 L CA -0.734 54.222 54.840 0.195 0.000 0.814 176 L CB 1.658 43.782 42.059 0.109 0.000 1.217 176 L HN 0.606 nan 8.230 nan 0.000 0.420 177 V N 4.313 124.409 119.914 0.303 0.000 2.304 177 V HA 0.696 4.816 4.120 -0.001 0.000 0.278 177 V C 0.921 177.127 176.094 0.187 0.000 1.018 177 V CA 0.227 62.675 62.300 0.247 0.000 0.814 177 V CB 0.205 32.179 31.823 0.251 0.000 1.021 177 V HN 1.015 nan 8.190 nan 0.000 0.440 178 G N 4.424 113.292 108.800 0.114 0.000 2.601 178 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.306 178 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.306 178 G C 0.461 175.397 174.900 0.060 0.000 1.172 178 G CA 0.806 45.951 45.100 0.076 0.000 0.966 178 G HN 0.552 nan 8.290 nan 0.000 0.542 179 L N 1.955 123.207 121.223 0.048 0.000 2.354 179 L HA 0.341 4.681 4.340 -0.001 0.000 0.212 179 L C 1.257 178.125 176.870 -0.004 0.000 1.091 179 L CA 0.634 55.485 54.840 0.018 0.000 0.828 179 L CB -0.449 41.614 42.059 0.006 0.000 0.973 179 L HN 0.502 nan 8.230 nan 0.000 0.461 180 N N 0.173 118.874 118.700 0.003 0.000 2.518 180 N HA 0.191 4.931 4.740 -0.001 0.000 0.266 180 N C -0.399 175.018 175.510 -0.156 0.000 1.196 180 N CA 0.115 53.093 53.050 -0.120 0.000 0.947 180 N CB 0.346 38.729 38.487 -0.174 0.000 1.098 180 N HN 0.143 nan 8.380 nan 0.000 0.450 181 Q N 1.173 120.780 119.800 -0.323 0.000 2.245 181 Q HA 0.424 4.763 4.340 -0.001 0.000 0.256 181 Q C -1.210 174.436 176.000 -0.591 0.000 0.942 181 Q CA -0.542 55.085 55.803 -0.294 0.000 0.896 181 Q CB 1.322 29.948 28.738 -0.186 0.000 1.272 181 Q HN 0.547 nan 8.270 nan 0.000 0.442 182 Y N 0.496 120.490 120.300 -0.510 0.000 2.477 182 Y HA 0.345 4.895 4.550 -0.000 0.000 0.347 182 Y C -0.486 175.088 175.900 -0.543 0.000 0.981 182 Y CA -1.006 56.731 58.100 -0.605 0.000 1.033 182 Y CB 1.183 39.074 38.460 -0.948 0.000 1.245 182 Y HN 0.496 nan 8.280 nan 0.000 0.455 183 L N 2.547 123.723 121.223 -0.077 0.000 2.417 183 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 183 L C -0.011 176.976 176.870 0.195 0.000 1.158 183 L CA -0.221 54.640 54.840 0.036 0.000 0.819 183 L CB 0.892 42.978 42.059 0.045 0.000 1.112 183 L HN 0.586 nan 8.230 nan 0.000 0.458 184 V N 6.144 126.205 119.914 0.245 0.000 2.617 184 V HA 0.346 4.465 4.120 -0.001 0.000 0.304 184 V C 1.180 177.420 176.094 0.243 0.000 1.040 184 V CA 1.453 63.943 62.300 0.317 0.000 1.149 184 V CB 0.079 32.031 31.823 0.216 0.000 0.914 184 V HN 1.115 nan 8.190 nan 0.000 0.487 185 G N 3.958 112.925 108.800 0.278 0.000 2.238 185 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 185 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 185 G C 0.427 175.505 174.900 0.296 0.000 0.996 185 G CA 0.153 45.374 45.100 0.202 0.000 0.632 185 G HN 1.045 nan 8.290 nan 0.000 0.503 186 S N 0.885 116.830 115.700 0.408 0.000 2.579 186 S HA 0.422 4.892 4.470 -0.001 0.000 0.275 186 S C 0.435 175.360 174.600 0.540 0.000 1.345 186 S CA -0.089 58.380 58.200 0.450 0.000 1.031 186 S CB 1.473 64.924 63.200 0.418 0.000 0.892 186 S HN 0.585 nan 8.310 nan 0.000 0.529 187 Q N 1.127 121.199 119.800 0.453 0.000 2.394 187 Q HA 0.271 4.611 4.340 -0.001 0.000 0.248 187 Q C -0.750 175.321 176.000 0.119 0.000 0.992 187 Q CA -0.355 55.533 55.803 0.142 0.000 0.888 187 Q CB 0.383 29.141 28.738 0.034 0.000 1.257 187 Q HN 0.525 nan 8.270 nan 0.000 0.462 188 L N 5.018 126.263 121.223 0.036 0.000 2.439 188 L HA 0.058 4.398 4.340 -0.001 0.000 0.269 188 L C -1.570 175.294 176.870 -0.009 0.000 1.179 188 L CA -1.195 53.661 54.840 0.025 0.000 0.828 188 L CB 0.265 42.357 42.059 0.056 0.000 1.106 188 L HN 0.679 nan 8.230 nan 0.000 0.467 189 P HA -0.146 nan 4.420 nan 0.000 0.214 189 P C -0.142 177.190 177.300 0.054 0.000 1.169 189 P CA 1.087 64.183 63.100 -0.007 0.000 0.908 189 P CB 0.064 31.767 31.700 0.004 0.000 0.791 190 C N 1.405 120.735 119.300 0.050 0.000 2.322 190 C HA 0.489 4.949 4.460 -0.001 0.000 0.343 190 C C 0.600 175.623 174.990 0.055 0.000 1.190 190 C CA -0.114 58.936 59.018 0.053 0.000 1.704 190 C CB -1.574 26.191 27.740 0.041 0.000 2.293 190 C HN 0.252 nan 8.230 nan 0.000 0.523 191 E N 0.000 120.244 120.200 0.073 0.000 2.725 191 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 191 E CA 0.000 56.446 56.400 0.077 0.000 0.976 191 E CB 0.000 29.774 29.700 0.124 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440