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 3fqm_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 0.000 176.870 176.870 0.000 0.000 1.165 32 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 32 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 33 G N 3.351 112.145 108.800 -0.009 0.000 2.365 33 G HA2 0.491 4.449 3.960 -0.003 0.000 0.249 33 G HA3 0.491 4.449 3.960 -0.003 0.000 0.249 33 G C -0.847 174.055 174.900 0.004 0.000 1.288 33 G CA -0.172 44.924 45.100 -0.007 0.000 0.887 33 G HN 0.512 nan 8.290 nan 0.000 0.524 34 V N 5.622 125.554 119.914 0.030 0.000 2.540 34 V HA 0.364 4.482 4.120 -0.003 0.000 0.302 34 V C -1.970 174.147 176.094 0.038 0.000 1.035 34 V CA -1.599 60.736 62.300 0.059 0.000 0.873 34 V CB 2.515 34.410 31.823 0.120 0.000 0.992 34 V HN 0.665 nan 8.190 nan 0.000 0.428 35 P HA 0.083 nan 4.420 nan 0.000 0.261 35 P C 0.449 177.638 177.300 -0.185 0.000 1.173 35 P CA 0.738 63.648 63.100 -0.316 0.000 0.760 35 P CB 0.097 31.564 31.700 -0.389 0.000 0.783 36 F N -0.521 119.427 119.950 -0.003 0.000 2.571 36 F HA -0.382 4.143 4.527 -0.002 0.000 0.671 36 F C 1.836 177.532 175.800 -0.174 0.000 0.488 36 F CA 1.279 59.198 58.000 -0.135 0.000 0.731 36 F CB -2.435 36.385 39.000 -0.301 0.000 1.619 36 F HN 0.207 nan 8.300 nan 0.000 0.262 37 F N 0.510 120.579 119.950 0.198 0.000 2.186 37 F HA -0.103 4.423 4.527 -0.003 0.000 0.299 37 F C 2.241 178.086 175.800 0.075 0.000 1.090 37 F CA 1.681 59.752 58.000 0.119 0.000 1.307 37 F CB -0.550 38.504 39.000 0.090 0.000 1.019 37 F HN -0.030 nan 8.300 nan 0.000 0.489 38 S N -1.417 114.407 115.700 0.205 0.000 2.522 38 S HA -0.023 4.445 4.470 -0.003 0.000 0.227 38 S C 0.757 175.404 174.600 0.077 0.000 0.986 38 S CA -0.027 58.242 58.200 0.114 0.000 0.929 38 S CB -0.560 62.680 63.200 0.067 0.000 0.769 38 S HN 0.168 nan 8.310 nan 0.000 0.529 39 C N 3.104 122.450 119.300 0.077 0.000 2.634 39 C HA 0.182 4.640 4.460 -0.003 0.000 0.418 39 C C 0.861 175.892 174.990 0.068 0.000 1.373 39 C CA -0.670 58.385 59.018 0.062 0.000 1.756 39 C CB -0.794 27.000 27.740 0.089 0.000 2.589 39 C HN 0.528 nan 8.230 nan 0.000 0.602 40 Q N 3.110 122.942 119.800 0.052 0.000 2.327 40 Q HA 0.179 4.518 4.340 -0.003 0.000 0.254 40 Q C 0.045 176.083 176.000 0.064 0.000 0.952 40 Q CA -0.269 55.565 55.803 0.051 0.000 0.884 40 Q CB 0.514 29.276 28.738 0.040 0.000 1.224 40 Q HN 0.651 nan 8.270 nan 0.000 0.422 41 R N 2.475 123.008 120.500 0.056 0.000 2.399 41 R HA 0.124 4.462 4.340 -0.003 0.000 0.324 41 R C 0.107 176.455 176.300 0.080 0.000 1.030 41 R CA 0.289 56.421 56.100 0.052 0.000 0.984 41 R CB 0.346 30.660 30.300 0.024 0.000 0.961 41 R HN 0.718 nan 8.270 nan 0.000 0.433 42 G N 1.819 110.685 108.800 0.109 0.000 2.535 42 G HA2 0.136 4.095 3.960 -0.003 0.000 0.303 42 G HA3 0.136 4.095 3.960 -0.003 0.000 0.303 42 G C -1.428 173.607 174.900 0.225 0.000 1.237 42 G CA -0.425 44.783 45.100 0.181 0.000 0.986 42 G HN 0.555 nan 8.290 nan 0.000 0.494 43 Y N 0.065 120.485 120.300 0.199 0.000 2.323 43 Y HA 0.583 5.132 4.550 -0.002 0.000 0.331 43 Y C 0.177 176.207 175.900 0.217 0.000 1.092 43 Y CA -0.716 57.473 58.100 0.149 0.000 1.150 43 Y CB 1.406 39.918 38.460 0.087 0.000 1.200 43 Y HN 0.399 nan 8.280 nan 0.000 0.472 44 K N 4.918 124.977 120.400 -0.567 0.000 2.545 44 K HA 0.703 5.021 4.320 -0.003 0.000 0.252 44 K C -0.861 175.252 176.600 -0.811 0.000 0.948 44 K CA -0.272 55.752 56.287 -0.439 0.000 0.827 44 K CB 1.050 33.469 32.500 -0.135 0.000 1.128 44 K HN 1.000 nan 8.250 nan 0.000 0.429 45 G N 1.186 109.614 108.800 -0.620 0.000 2.336 45 G HA2 0.141 4.099 3.960 -0.003 0.000 0.286 45 G HA3 0.141 4.099 3.960 -0.003 0.000 0.286 45 G C -1.487 173.419 174.900 0.010 0.000 1.269 45 G CA -0.779 44.096 45.100 -0.374 0.000 0.873 45 G HN 0.343 nan 8.290 nan 0.000 0.494 46 V N 0.176 120.135 119.914 0.075 0.000 2.715 46 V HA 0.446 4.564 4.120 -0.003 0.000 0.299 46 V C -0.531 175.598 176.094 0.058 0.000 1.054 46 V CA 0.443 62.819 62.300 0.127 0.000 1.077 46 V CB 0.778 32.645 31.823 0.074 0.000 0.972 46 V HN 0.530 nan 8.190 nan 0.000 0.484 47 W N 3.417 124.769 121.300 0.086 0.000 2.666 47 W HA 0.627 5.285 4.660 -0.004 0.000 0.334 47 W C 0.208 176.719 176.519 -0.013 0.000 1.051 47 W CA -0.745 56.615 57.345 0.026 0.000 1.224 47 W CB 1.222 30.677 29.460 -0.008 0.000 1.405 47 W HN 0.361 nan 8.180 nan 0.000 0.513 48 R N 2.203 122.798 120.500 0.158 0.000 2.229 48 R HA 0.605 4.943 4.340 -0.003 0.000 0.328 48 R C 0.247 176.607 176.300 0.101 0.000 1.009 48 R CA 0.261 56.409 56.100 0.080 0.000 0.864 48 R CB 0.401 30.700 30.300 -0.003 0.000 1.085 48 R HN 0.790 nan 8.270 nan 0.000 0.453 49 G N 2.907 111.748 108.800 0.069 0.000 2.692 49 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.686 49 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.686 49 G C -1.516 173.404 174.900 0.033 0.000 1.243 49 G CA -0.777 44.349 45.100 0.042 0.000 0.782 49 G HN 0.607 nan 8.290 nan 0.000 0.625 50 D N 0.089 120.490 120.400 0.002 0.000 2.269 50 D HA 0.880 5.519 4.640 -0.003 0.000 0.244 50 D C 0.849 177.123 176.300 -0.043 0.000 0.992 50 D CA 1.191 55.178 54.000 -0.022 0.000 0.894 50 D CB 1.551 42.345 40.800 -0.010 0.000 1.248 50 D HN 1.710 nan 8.370 nan 0.000 0.468 51 G N -0.358 108.402 108.800 -0.068 0.000 2.325 51 G HA2 0.088 4.046 3.960 -0.003 0.000 0.285 51 G HA3 0.088 4.046 3.960 -0.003 0.000 0.285 51 G C -1.519 173.306 174.900 -0.125 0.000 1.303 51 G CA -0.947 44.111 45.100 -0.070 0.000 0.970 51 G HN 0.406 nan 8.290 nan 0.000 0.490 52 I N 1.491 121.986 120.570 -0.124 0.000 2.354 52 I HA 0.474 4.642 4.170 -0.003 0.000 0.292 52 I C 0.301 176.290 176.117 -0.213 0.000 0.989 52 I CA -0.657 60.522 61.300 -0.202 0.000 1.188 52 I CB 1.589 39.497 38.000 -0.154 0.000 1.342 52 I HN 0.286 nan 8.210 nan 0.000 0.457 53 M N 4.915 124.326 119.600 -0.315 0.000 2.423 53 M HA 0.475 4.953 4.480 -0.003 0.000 0.335 53 M C -0.628 175.683 176.300 0.018 0.000 1.177 53 M CA -0.654 54.503 55.300 -0.239 0.000 1.038 53 M CB 1.516 33.694 32.600 -0.704 0.000 1.641 53 M HN 0.429 nan 8.290 nan 0.000 0.455 54 Q N 0.514 120.435 119.800 0.201 0.000 2.331 54 Q HA 0.730 5.069 4.340 -0.003 0.000 0.272 54 Q C -1.187 174.943 176.000 0.217 0.000 1.062 54 Q CA -0.181 55.727 55.803 0.176 0.000 0.806 54 Q CB 2.510 31.288 28.738 0.066 0.000 1.312 54 Q HN 0.840 nan 8.270 nan 0.000 0.431 55 T N 0.431 114.997 114.554 0.020 0.000 2.769 55 T HA 0.730 5.078 4.350 -0.003 0.000 0.306 55 T C -1.419 173.209 174.700 -0.120 0.000 1.400 55 T CA -0.334 61.704 62.100 -0.102 0.000 1.007 55 T CB 1.448 70.045 68.868 -0.451 0.000 1.392 55 T HN 0.471 nan 8.240 nan 0.000 0.500 56 T N 1.593 116.106 114.554 -0.069 0.000 2.812 56 T HA 0.446 4.795 4.350 -0.003 0.000 0.282 56 T C -0.235 174.416 174.700 -0.081 0.000 0.990 56 T CA -0.416 61.635 62.100 -0.082 0.000 0.960 56 T CB 0.763 69.572 68.868 -0.097 0.000 0.948 56 T HN 0.822 nan 8.240 nan 0.000 0.438 57 C N 5.401 124.642 119.300 -0.098 0.000 2.601 57 C HA 0.310 4.769 4.460 -0.003 0.000 0.409 57 C C -0.897 174.063 174.990 -0.050 0.000 1.293 57 C CA -1.805 57.172 59.018 -0.067 0.000 2.101 57 C CB 0.304 28.004 27.740 -0.067 0.000 2.639 57 C HN 0.687 nan 8.230 nan 0.000 0.592 58 P HA -0.124 nan 4.420 nan 0.000 0.221 58 P C 1.413 178.699 177.300 -0.024 0.000 1.141 58 P CA 1.644 64.737 63.100 -0.013 0.000 0.794 58 P CB -0.393 31.319 31.700 0.020 0.000 0.764 59 C N -3.654 115.627 119.300 -0.031 0.000 2.472 59 C HA 0.423 4.881 4.460 -0.003 0.000 0.278 59 C C 2.085 177.038 174.990 -0.062 0.000 1.447 59 C CA 0.374 59.365 59.018 -0.045 0.000 1.773 59 C CB -1.521 26.173 27.740 -0.076 0.000 1.793 59 C HN 0.403 nan 8.230 nan 0.000 0.544 60 G N 0.112 108.869 108.800 -0.072 0.000 2.238 60 G HA2 0.123 4.082 3.960 -0.003 0.000 0.217 60 G HA3 0.123 4.082 3.960 -0.003 0.000 0.217 60 G C 0.317 175.167 174.900 -0.083 0.000 0.996 60 G CA 0.090 45.142 45.100 -0.080 0.000 0.632 60 G HN 1.525 nan 8.290 nan 0.000 0.503 61 A N 0.506 123.275 122.820 -0.085 0.000 2.477 61 A HA 0.590 4.908 4.320 -0.003 0.000 0.246 61 A C 0.471 178.003 177.584 -0.087 0.000 1.078 61 A CA 0.580 52.566 52.037 -0.085 0.000 0.770 61 A CB 0.166 19.111 19.000 -0.092 0.000 1.011 61 A HN 0.524 nan 8.150 nan 0.000 0.494 62 Q N 1.078 120.833 119.800 -0.075 0.000 2.296 62 Q HA 0.479 4.817 4.340 -0.003 0.000 0.257 62 Q C -1.230 174.725 176.000 -0.075 0.000 0.942 62 Q CA -0.023 55.736 55.803 -0.072 0.000 0.939 62 Q CB 1.306 30.014 28.738 -0.050 0.000 1.198 62 Q HN 0.649 nan 8.270 nan 0.000 0.429 63 I N 1.855 122.360 120.570 -0.108 0.000 2.377 63 I HA 0.270 4.439 4.170 -0.003 0.000 0.293 63 I C -0.072 176.042 176.117 -0.004 0.000 0.987 63 I CA -0.137 61.106 61.300 -0.095 0.000 1.185 63 I CB 2.029 39.910 38.000 -0.198 0.000 1.341 63 I HN 0.426 nan 8.210 nan 0.000 0.455 64 T N 4.384 118.962 114.554 0.040 0.000 2.797 64 T HA 0.686 5.034 4.350 -0.003 0.000 0.279 64 T C 0.099 174.802 174.700 0.004 0.000 0.991 64 T CA -0.767 61.342 62.100 0.015 0.000 0.979 64 T CB 1.470 70.273 68.868 -0.109 0.000 0.943 64 T HN 0.787 nan 8.240 nan 0.000 0.444 65 G N 1.888 110.623 108.800 -0.109 0.000 2.487 65 G HA2 0.483 4.441 3.960 -0.003 0.000 0.314 65 G HA3 0.483 4.441 3.960 -0.003 0.000 0.314 65 G C -0.811 173.799 174.900 -0.484 0.000 1.267 65 G CA -0.533 44.377 45.100 -0.318 0.000 0.937 65 G HN 0.739 nan 8.290 nan 0.000 0.481 66 H N 2.166 121.114 119.070 -0.202 0.000 2.597 66 H HA 0.320 4.874 4.556 -0.003 0.000 0.303 66 H C -0.528 174.668 175.328 -0.221 0.000 1.057 66 H CA -0.221 55.721 56.048 -0.177 0.000 1.261 66 H CB 1.879 31.577 29.762 -0.105 0.000 1.397 66 H HN 0.161 nan 8.280 nan 0.000 0.461 67 V N 4.263 124.074 119.914 -0.171 0.000 2.398 67 V HA 0.282 4.400 4.120 -0.003 0.000 0.286 67 V C 0.117 176.165 176.094 -0.076 0.000 1.026 67 V CA -0.634 61.548 62.300 -0.196 0.000 0.868 67 V CB 1.665 33.287 31.823 -0.335 0.000 0.982 67 V HN 0.597 nan 8.190 nan 0.000 0.443 68 K N 3.753 124.132 120.400 -0.036 0.000 2.588 68 K HA 0.442 4.761 4.320 -0.003 0.000 0.250 68 K C -0.101 176.505 176.600 0.011 0.000 0.972 68 K CA -0.361 55.920 56.287 -0.009 0.000 0.821 68 K CB 0.788 33.283 32.500 -0.009 0.000 1.249 68 K HN 0.513 nan 8.250 nan 0.000 0.442 69 N N 3.198 121.910 118.700 0.020 0.000 2.740 69 N HA -0.206 4.533 4.740 -0.003 0.000 0.248 69 N C 0.445 175.988 175.510 0.055 0.000 1.062 69 N CA 1.692 54.761 53.050 0.032 0.000 0.704 69 N CB -1.107 37.394 38.487 0.022 0.000 0.968 69 N HN 1.161 nan 8.380 nan 0.000 0.547 70 G N -2.075 106.774 108.800 0.082 0.000 2.205 70 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.261 70 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.261 70 G C -0.034 174.982 174.900 0.194 0.000 0.980 70 G CA 0.613 45.798 45.100 0.142 0.000 0.632 70 G HN 0.576 nan 8.290 nan 0.000 0.533 71 S N 0.339 116.111 115.700 0.121 0.000 2.454 71 S HA 0.724 5.192 4.470 -0.003 0.000 0.306 71 S C -0.132 174.484 174.600 0.028 0.000 1.100 71 S CA -0.412 57.857 58.200 0.114 0.000 1.087 71 S CB 1.833 65.074 63.200 0.068 0.000 1.019 71 S HN 0.501 nan 8.310 nan 0.000 0.480 72 M N 3.669 123.280 119.600 0.019 0.000 2.180 72 M HA 0.418 4.896 4.480 -0.003 0.000 0.350 72 M C -0.405 175.871 176.300 -0.039 0.000 1.125 72 M CA -0.548 54.658 55.300 -0.156 0.000 1.031 72 M CB 0.805 33.154 32.600 -0.418 0.000 1.623 72 M HN 0.625 nan 8.290 nan 0.000 0.451 73 R N 5.285 125.767 120.500 -0.029 0.000 2.265 73 R HA 0.449 4.787 4.340 -0.003 0.000 0.319 73 R C -1.163 175.169 176.300 0.054 0.000 1.006 73 R CA -0.629 55.486 56.100 0.026 0.000 0.880 73 R CB 0.766 31.086 30.300 0.033 0.000 1.077 73 R HN 0.675 nan 8.270 nan 0.000 0.454 74 I N 5.415 126.017 120.570 0.054 0.000 2.365 74 I HA 0.222 4.390 4.170 -0.003 0.000 0.291 74 I C -0.146 175.997 176.117 0.044 0.000 1.004 74 I CA -0.523 60.818 61.300 0.069 0.000 1.311 74 I CB 1.509 39.557 38.000 0.079 0.000 1.401 74 I HN 0.379 nan 8.210 nan 0.000 0.491 75 V N 5.440 125.387 119.914 0.054 0.000 2.487 75 V HA 0.924 5.043 4.120 -0.003 0.000 0.298 75 V C 0.353 176.436 176.094 -0.019 0.000 1.028 75 V CA -0.336 61.974 62.300 0.018 0.000 0.860 75 V CB 1.653 33.522 31.823 0.076 0.000 0.991 75 V HN 1.016 nan 8.190 nan 0.000 0.427 76 G N 4.942 113.700 108.800 -0.071 0.000 2.559 76 G HA2 0.728 4.686 3.960 -0.003 0.000 0.291 76 G HA3 0.728 4.686 3.960 -0.003 0.000 0.291 76 G C -3.355 171.474 174.900 -0.119 0.000 1.424 76 G CA -0.782 44.266 45.100 -0.088 0.000 0.786 76 G HN 0.532 nan 8.290 nan 0.000 0.485 77 P HA 0.369 nan 4.420 nan 0.000 0.278 77 P C 0.385 177.642 177.300 -0.072 0.000 1.258 77 P CA -0.610 62.444 63.100 -0.077 0.000 0.811 77 P CB 1.936 33.603 31.700 -0.055 0.000 1.063 78 R N -0.345 120.174 120.500 0.031 0.000 2.241 78 R HA -0.051 4.288 4.340 -0.003 0.000 0.224 78 R C 1.482 178.030 176.300 0.413 0.000 1.101 78 R CA 1.751 58.028 56.100 0.295 0.000 0.995 78 R CB -0.528 29.984 30.300 0.354 0.000 0.870 78 R HN 0.658 nan 8.270 nan 0.000 0.463 79 T N -3.542 111.042 114.554 0.050 0.000 3.129 79 T HA 0.053 4.401 4.350 -0.003 0.000 0.251 79 T C 0.727 175.053 174.700 -0.623 0.000 1.117 79 T CA -0.265 61.653 62.100 -0.303 0.000 1.034 79 T CB -0.180 68.553 68.868 -0.225 0.000 0.968 79 T HN 0.088 nan 8.240 nan 0.000 0.526 80 C N 1.521 120.696 119.300 -0.209 0.000 2.322 80 C HA 0.666 5.124 4.460 -0.003 0.000 0.324 80 C C 2.139 177.243 174.990 0.190 0.000 1.284 80 C CA -0.390 58.555 59.018 -0.121 0.000 1.606 80 C CB 0.413 28.109 27.740 -0.074 0.000 2.251 80 C HN 0.533 nan 8.230 nan 0.000 0.502 81 S N 3.697 119.573 115.700 0.293 0.000 2.402 81 S HA -0.154 4.314 4.470 -0.003 0.000 0.233 81 S C 1.761 176.564 174.600 0.338 0.000 1.030 81 S CA 2.012 60.484 58.200 0.453 0.000 1.003 81 S CB -0.332 63.118 63.200 0.418 0.000 0.813 81 S HN 0.906 nan 8.310 nan 0.000 0.477 82 N N 0.486 119.318 118.700 0.220 0.000 2.188 82 N HA -0.070 4.668 4.740 -0.003 0.000 0.184 82 N C 1.692 177.270 175.510 0.113 0.000 1.018 82 N CA 1.747 54.905 53.050 0.179 0.000 0.858 82 N CB -0.772 37.771 38.487 0.094 0.000 0.989 82 N HN 0.437 nan 8.380 nan 0.000 0.426 83 T N -0.027 114.529 114.554 0.004 0.000 2.720 83 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 83 T C 1.528 176.063 174.700 -0.275 0.000 1.037 83 T CA 1.154 63.138 62.100 -0.193 0.000 1.144 83 T CB -0.336 68.304 68.868 -0.380 0.000 0.864 83 T HN 0.428 nan 8.240 nan 0.000 0.444 84 W N 0.457 121.759 121.300 0.003 0.000 2.476 84 W HA 0.054 4.713 4.660 -0.002 0.000 0.281 84 W C 2.351 178.801 176.519 -0.115 0.000 1.230 84 W CA 0.166 57.461 57.345 -0.083 0.000 1.287 84 W CB -0.173 29.192 29.460 -0.159 0.000 1.108 84 W HN 0.322 nan 8.180 nan 0.000 0.567 85 H N -0.496 118.721 119.070 0.244 0.000 2.551 85 H HA 0.167 4.722 4.556 -0.003 0.000 0.266 85 H C 1.896 177.286 175.328 0.104 0.000 0.977 85 H CA 1.099 57.240 56.048 0.154 0.000 1.163 85 H CB -0.264 29.575 29.762 0.129 0.000 1.381 85 H HN 0.170 nan 8.280 nan 0.000 0.581 86 G N 2.191 111.098 108.800 0.178 0.000 2.246 86 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.273 86 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.273 86 G C 0.488 175.485 174.900 0.161 0.000 1.055 86 G CA 0.748 45.923 45.100 0.125 0.000 0.851 86 G HN 0.591 nan 8.290 nan 0.000 0.500 87 T N -2.725 111.949 114.554 0.200 0.000 2.942 87 T HA 0.747 5.095 4.350 -0.003 0.000 0.289 87 T C -0.651 174.234 174.700 0.309 0.000 1.044 87 T CA -1.003 61.240 62.100 0.239 0.000 1.023 87 T CB 2.699 71.686 68.868 0.197 0.000 1.123 87 T HN 1.035 nan 8.240 nan 0.000 0.512 88 F N 2.975 123.063 119.950 0.229 0.000 2.553 88 F HA 0.519 5.044 4.527 -0.004 0.000 0.335 88 F C -2.636 173.317 175.800 0.254 0.000 1.148 88 F CA -2.581 55.563 58.000 0.239 0.000 0.963 88 F CB 2.260 41.463 39.000 0.339 0.000 1.217 88 F HN 0.348 nan 8.300 nan 0.000 0.441 89 P HA 0.279 nan 4.420 nan 0.000 0.286 89 P C -0.507 176.785 177.300 -0.014 0.000 1.321 89 P CA 0.107 63.206 63.100 -0.003 0.000 0.790 89 P CB 0.993 32.662 31.700 -0.051 0.000 0.897 90 I N 4.795 125.478 120.570 0.188 0.000 2.371 90 I HA 0.251 4.420 4.170 -0.003 0.000 0.290 90 I C 0.826 177.018 176.117 0.126 0.000 1.028 90 I CA 0.213 61.653 61.300 0.234 0.000 1.345 90 I CB 0.448 38.610 38.000 0.270 0.000 1.407 90 I HN 0.481 nan 8.210 nan 0.000 0.501 91 N N 4.123 122.893 118.700 0.115 0.000 3.449 91 N HA 0.340 5.078 4.740 -0.003 0.000 0.312 91 N C 0.003 175.527 175.510 0.023 0.000 1.557 91 N CA -0.443 52.651 53.050 0.073 0.000 0.864 91 N CB 0.584 39.130 38.487 0.099 0.000 1.799 91 N HN 0.326 nan 8.380 nan 0.000 0.554 92 A N -1.567 121.195 122.820 -0.097 0.000 2.248 92 A HA 0.078 4.396 4.320 -0.003 0.000 0.210 92 A C 0.021 177.260 177.584 -0.576 0.000 1.174 92 A CA 0.868 52.706 52.037 -0.332 0.000 0.750 92 A CB -1.084 17.631 19.000 -0.475 0.000 0.780 92 A HN 0.570 nan 8.150 nan 0.000 0.478 93 Y N -0.793 119.541 120.300 0.056 0.000 2.660 93 Y HA 0.193 4.741 4.550 -0.003 0.000 0.254 93 Y C 0.569 176.497 175.900 0.046 0.000 1.176 93 Y CA -0.399 57.725 58.100 0.040 0.000 1.195 93 Y CB -0.022 38.447 38.460 0.015 0.000 1.190 93 Y HN 0.010 nan 8.280 nan 0.000 0.535 94 T N 1.790 116.432 114.554 0.146 0.000 2.832 94 T HA 0.379 4.728 4.350 -0.003 0.000 0.296 94 T C 0.450 175.243 174.700 0.154 0.000 0.968 94 T CA -0.107 62.106 62.100 0.188 0.000 1.107 94 T CB 0.784 69.811 68.868 0.265 0.000 0.916 94 T HN 0.336 nan 8.240 nan 0.000 0.517 95 T N -0.347 114.302 114.554 0.159 0.000 2.906 95 T HA 0.873 5.221 4.350 -0.003 0.000 0.295 95 T C -0.110 174.636 174.700 0.077 0.000 1.075 95 T CA -0.346 61.813 62.100 0.099 0.000 1.005 95 T CB 2.066 70.976 68.868 0.070 0.000 1.136 95 T HN 1.132 nan 8.240 nan 0.000 0.498 96 G N 1.571 110.392 108.800 0.034 0.000 2.357 96 G HA2 0.275 4.233 3.960 -0.003 0.000 0.643 96 G HA3 0.275 4.233 3.960 -0.003 0.000 0.643 96 G C -2.625 172.271 174.900 -0.006 0.000 1.358 96 G CA -0.272 44.822 45.100 -0.010 0.000 0.986 96 G HN 0.695 nan 8.290 nan 0.000 0.620 97 P HA 0.234 nan 4.420 nan 0.000 0.251 97 P C 0.743 178.049 177.300 0.009 0.000 1.223 97 P CA 0.432 63.526 63.100 -0.009 0.000 0.796 97 P CB 0.067 31.756 31.700 -0.018 0.000 1.068 98 C N -0.970 118.338 119.300 0.014 0.000 2.335 98 C HA 0.719 5.177 4.460 -0.003 0.000 0.363 98 C C 0.592 175.729 174.990 0.245 0.000 1.198 98 C CA -0.165 58.919 59.018 0.110 0.000 2.279 98 C CB 0.981 28.751 27.740 0.049 0.000 2.334 98 C HN 0.139 nan 8.230 nan 0.000 0.559 99 T N 1.961 116.674 114.554 0.266 0.000 2.909 99 T HA 0.564 4.912 4.350 -0.003 0.000 0.299 99 T C -2.934 171.626 174.700 -0.233 0.000 1.073 99 T CA -1.051 61.089 62.100 0.068 0.000 0.999 99 T CB 1.663 70.485 68.868 -0.077 0.000 1.098 99 T HN 0.549 nan 8.240 nan 0.000 0.477 100 P HA 0.214 nan 4.420 nan 0.000 0.271 100 P C -0.936 175.981 177.300 -0.638 0.000 1.216 100 P CA -0.197 62.136 63.100 -1.278 0.000 0.776 100 P CB 0.834 31.429 31.700 -1.842 0.000 0.881 101 S N 4.003 119.453 115.700 -0.416 0.000 2.528 101 S HA 0.415 4.884 4.470 -0.003 0.000 0.303 101 S C -2.292 172.262 174.600 -0.077 0.000 1.123 101 S CA -1.919 56.160 58.200 -0.201 0.000 1.138 101 S CB -0.146 62.995 63.200 -0.098 0.000 0.984 101 S HN 0.255 nan 8.310 nan 0.000 0.474 102 P HA 0.286 nan 4.420 nan 0.000 0.274 102 P C -0.489 176.863 177.300 0.087 0.000 1.231 102 P CA -0.424 62.717 63.100 0.068 0.000 0.790 102 P CB 0.664 32.363 31.700 -0.001 0.000 0.951 103 A N 4.336 127.229 122.820 0.122 0.000 2.462 103 A HA 0.259 4.577 4.320 -0.003 0.000 0.243 103 A C -1.000 176.698 177.584 0.190 0.000 1.076 103 A CA -0.867 51.239 52.037 0.115 0.000 0.773 103 A CB -0.867 18.185 19.000 0.086 0.000 1.010 103 A HN 0.467 nan 8.150 nan 0.000 0.493 104 P HA -0.106 nan 4.420 nan 0.000 0.230 104 P C 0.282 177.659 177.300 0.129 0.000 1.158 104 P CA 1.025 64.250 63.100 0.208 0.000 0.769 104 P CB -0.424 31.340 31.700 0.107 0.000 0.807 105 N N -0.146 118.606 118.700 0.088 0.000 2.843 105 N HA 0.015 4.753 4.740 -0.003 0.000 0.284 105 N C 0.119 175.648 175.510 0.032 0.000 1.274 105 N CA -0.945 52.107 53.050 0.002 0.000 1.045 105 N CB -0.827 37.665 38.487 0.007 0.000 1.370 105 N HN 0.167 nan 8.380 nan 0.000 0.525 106 Y N -2.329 118.000 120.300 0.049 0.000 2.300 106 Y HA 0.503 5.051 4.550 -0.002 0.000 0.328 106 Y C 0.734 176.653 175.900 0.032 0.000 1.270 106 Y CA -1.002 57.120 58.100 0.037 0.000 1.352 106 Y CB 1.068 39.555 38.460 0.045 0.000 1.286 106 Y HN -0.066 nan 8.280 nan 0.000 0.536 107 S N 0.766 116.535 115.700 0.116 0.000 2.510 107 S HA 0.315 4.783 4.470 -0.003 0.000 0.230 107 S C 0.167 174.844 174.600 0.128 0.000 1.066 107 S CA -0.009 58.212 58.200 0.035 0.000 0.941 107 S CB 0.073 63.290 63.200 0.029 0.000 0.829 107 S HN 0.633 nan 8.310 nan 0.000 0.530 108 R N 0.127 120.732 120.500 0.174 0.000 2.744 108 R HA 0.788 5.127 4.340 -0.003 0.000 0.279 108 R C -1.388 174.907 176.300 -0.009 0.000 0.977 108 R CA -0.455 55.701 56.100 0.093 0.000 0.906 108 R CB 2.128 32.445 30.300 0.027 0.000 1.197 108 R HN 0.279 nan 8.270 nan 0.000 0.463 109 A N 2.547 125.248 122.820 -0.199 0.000 2.539 109 A HA 0.564 4.882 4.320 -0.003 0.000 0.296 109 A C -1.343 176.036 177.584 -0.342 0.000 1.073 109 A CA -0.705 51.050 52.037 -0.470 0.000 0.700 109 A CB 1.530 19.755 19.000 -1.292 0.000 1.296 109 A HN 0.561 nan 8.150 nan 0.000 0.405 110 L N 1.655 122.741 121.223 -0.228 0.000 2.264 110 L HA 0.367 4.705 4.340 -0.003 0.000 0.289 110 L C -1.182 175.818 176.870 0.216 0.000 1.044 110 L CA -0.291 54.526 54.840 -0.039 0.000 0.807 110 L CB 1.137 43.106 42.059 -0.149 0.000 1.192 110 L HN 0.823 nan 8.230 nan 0.000 0.425 111 W N 5.848 127.223 121.300 0.124 0.000 2.471 111 W HA 0.360 5.018 4.660 -0.004 0.000 0.318 111 W C -0.263 176.396 176.519 0.233 0.000 1.034 111 W CA -1.387 56.115 57.345 0.262 0.000 1.224 111 W CB 0.948 30.543 29.460 0.225 0.000 1.335 111 W HN 0.376 nan 8.180 nan 0.000 0.452 112 R N 5.143 125.808 120.500 0.274 0.000 2.220 112 R HA 0.257 4.595 4.340 -0.003 0.000 0.340 112 R C 0.593 176.665 176.300 -0.380 0.000 1.076 112 R CA 0.158 56.116 56.100 -0.237 0.000 0.920 112 R CB 0.529 30.698 30.300 -0.217 0.000 1.062 112 R HN 0.549 nan 8.270 nan 0.000 0.469 113 V N 1.036 120.641 119.914 -0.515 0.000 3.644 113 V HA 0.476 4.594 4.120 -0.003 0.000 0.267 113 V C 0.442 176.337 176.094 -0.332 0.000 1.277 113 V CA 0.568 62.520 62.300 -0.579 0.000 1.096 113 V CB 0.218 31.603 31.823 -0.729 0.000 0.828 113 V HN 0.608 nan 8.190 nan 0.000 0.446 114 A N -0.674 121.982 122.820 -0.274 0.000 2.564 114 A HA 0.900 5.218 4.320 -0.003 0.000 0.288 114 A C 1.170 178.652 177.584 -0.170 0.000 1.164 114 A CA -0.015 51.915 52.037 -0.178 0.000 0.712 114 A CB 0.938 19.857 19.000 -0.134 0.000 1.303 114 A HN 0.758 nan 8.150 nan 0.000 0.418 115 A N -0.288 122.472 122.820 -0.100 0.000 1.915 115 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 115 A C 1.068 178.608 177.584 -0.074 0.000 1.198 115 A CA 2.394 54.396 52.037 -0.059 0.000 0.647 115 A CB -0.442 18.543 19.000 -0.026 0.000 0.825 115 A HN 0.772 nan 8.150 nan 0.000 0.456 116 E N -0.849 119.296 120.200 -0.092 0.000 2.968 116 E HA 0.163 4.512 4.350 -0.003 0.000 0.202 116 E C -1.003 175.534 176.600 -0.105 0.000 0.979 116 E CA -0.218 56.137 56.400 -0.076 0.000 1.192 116 E CB 0.596 30.297 29.700 0.002 0.000 1.059 116 E HN 0.477 nan 8.360 nan 0.000 0.470 117 E N 0.281 120.348 120.200 -0.222 0.000 2.266 117 E HA 0.397 4.745 4.350 -0.003 0.000 0.268 117 E C -1.100 175.307 176.600 -0.322 0.000 0.879 117 E CA -0.670 55.635 56.400 -0.159 0.000 0.762 117 E CB 1.865 31.506 29.700 -0.098 0.000 1.199 117 E HN 0.047 nan 8.360 nan 0.000 0.422 118 Y N -0.415 119.854 120.300 -0.053 0.000 2.536 118 Y HA 0.487 5.036 4.550 -0.003 0.000 0.347 118 Y C -0.092 175.770 175.900 -0.064 0.000 1.000 118 Y CA -0.970 57.097 58.100 -0.055 0.000 1.051 118 Y CB 2.146 40.595 38.460 -0.020 0.000 1.259 118 Y HN 0.188 nan 8.280 nan 0.000 0.468 119 V N 2.066 122.047 119.914 0.112 0.000 2.628 119 V HA 0.285 4.403 4.120 -0.003 0.000 0.306 119 V C -0.657 175.512 176.094 0.126 0.000 1.045 119 V CA -0.902 61.432 62.300 0.057 0.000 0.905 119 V CB 1.855 33.634 31.823 -0.074 0.000 0.997 119 V HN 0.773 nan 8.190 nan 0.000 0.436 120 E N 3.698 123.938 120.200 0.066 0.000 2.167 120 E HA 0.457 4.806 4.350 -0.003 0.000 0.284 120 E C -1.361 175.264 176.600 0.041 0.000 1.016 120 E CA -0.410 56.011 56.400 0.034 0.000 0.817 120 E CB 1.619 31.327 29.700 0.014 0.000 1.080 120 E HN 0.462 nan 8.360 nan 0.000 0.397 121 V N 4.256 124.167 119.914 -0.006 0.000 2.439 121 V HA 0.262 4.380 4.120 -0.003 0.000 0.282 121 V C 0.029 176.161 176.094 0.064 0.000 1.039 121 V CA -0.475 61.834 62.300 0.016 0.000 0.913 121 V CB 1.687 33.421 31.823 -0.147 0.000 0.983 121 V HN 0.719 nan 8.190 nan 0.000 0.460 122 T N 5.490 120.143 114.554 0.164 0.000 2.779 122 T HA 0.417 4.765 4.350 -0.003 0.000 0.280 122 T C -0.130 174.720 174.700 0.250 0.000 0.987 122 T CA -0.502 61.707 62.100 0.182 0.000 0.966 122 T CB 0.983 69.943 68.868 0.154 0.000 0.933 122 T HN 0.620 nan 8.240 nan 0.000 0.442 123 R N 3.024 123.614 120.500 0.151 0.000 2.207 123 R HA 0.544 4.883 4.340 -0.003 0.000 0.334 123 R C -1.454 174.832 176.300 -0.023 0.000 1.013 123 R CA -0.367 55.740 56.100 0.012 0.000 0.858 123 R CB 0.442 30.579 30.300 -0.271 0.000 1.094 123 R HN 0.419 nan 8.270 nan 0.000 0.457 124 V N 6.006 125.950 119.914 0.051 0.000 2.325 124 V HA 0.394 4.512 4.120 -0.003 0.000 0.280 124 V C 0.940 177.101 176.094 0.112 0.000 1.016 124 V CA 0.453 62.814 62.300 0.102 0.000 0.818 124 V CB 0.798 32.746 31.823 0.208 0.000 1.019 124 V HN 1.170 nan 8.190 nan 0.000 0.434 125 G N 4.869 113.686 108.800 0.029 0.000 2.595 125 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.297 125 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.297 125 G C 0.340 175.176 174.900 -0.106 0.000 1.181 125 G CA 0.585 45.706 45.100 0.036 0.000 0.963 125 G HN 0.591 nan 8.290 nan 0.000 0.541 126 D N 0.679 120.969 120.400 -0.184 0.000 2.479 126 D HA 0.357 4.995 4.640 -0.003 0.000 0.218 126 D C -0.023 175.809 176.300 -0.779 0.000 1.177 126 D CA 0.138 53.859 54.000 -0.465 0.000 0.830 126 D CB 0.391 40.903 40.800 -0.479 0.000 1.014 126 D HN 0.180 nan 8.370 nan 0.000 0.503 127 F N 0.392 120.080 119.950 -0.436 0.000 2.470 127 F HA 0.434 4.959 4.527 -0.003 0.000 0.329 127 F C 0.428 175.771 175.800 -0.762 0.000 1.072 127 F CA -0.675 57.030 58.000 -0.492 0.000 0.989 127 F CB 1.221 40.047 39.000 -0.290 0.000 1.193 127 F HN -0.208 nan 8.300 nan 0.000 0.481 128 H N 0.171 119.103 119.070 -0.230 0.000 2.717 128 H HA 0.553 5.107 4.556 -0.002 0.000 0.366 128 H C -1.640 173.429 175.328 -0.432 0.000 1.132 128 H CA -0.907 55.017 56.048 -0.206 0.000 1.180 128 H CB 1.639 31.360 29.762 -0.068 0.000 1.678 128 H HN 0.469 nan 8.280 nan 0.000 0.537 129 Y N 0.366 120.780 120.300 0.191 0.000 2.442 129 Y HA 0.358 4.907 4.550 -0.003 0.000 0.344 129 Y C -0.544 175.406 175.900 0.083 0.000 0.976 129 Y CA -1.242 56.938 58.100 0.134 0.000 1.040 129 Y CB 1.608 40.133 38.460 0.109 0.000 1.228 129 Y HN 0.337 nan 8.280 nan 0.000 0.451 130 V N 2.704 122.709 119.914 0.153 0.000 2.387 130 V HA 0.082 4.200 4.120 -0.003 0.000 0.260 130 V C 0.618 176.782 176.094 0.115 0.000 1.054 130 V CA 0.412 62.703 62.300 -0.016 0.000 0.967 130 V CB 0.162 31.653 31.823 -0.554 0.000 1.036 130 V HN 1.047 nan 8.190 nan 0.000 0.481 131 T N 0.551 115.168 114.554 0.105 0.000 3.044 131 T HA 0.482 4.830 4.350 -0.003 0.000 0.260 131 T C 0.604 175.350 174.700 0.076 0.000 1.019 131 T CA 0.313 62.474 62.100 0.103 0.000 0.921 131 T CB 0.584 69.503 68.868 0.085 0.000 1.053 131 T HN 0.873 nan 8.240 nan 0.000 0.533 132 G N 1.456 110.295 108.800 0.065 0.000 2.632 132 G HA2 0.613 4.571 3.960 -0.003 0.000 0.292 132 G HA3 0.613 4.571 3.960 -0.003 0.000 0.292 132 G C -1.502 173.431 174.900 0.055 0.000 1.465 132 G CA -1.149 43.985 45.100 0.058 0.000 0.824 132 G HN 0.565 nan 8.290 nan 0.000 0.509 133 M N -0.504 119.134 119.600 0.064 0.000 2.534 133 M HA 0.508 4.986 4.480 -0.003 0.000 0.280 133 M C 0.461 176.803 176.300 0.070 0.000 1.217 133 M CA -0.499 54.841 55.300 0.067 0.000 0.893 133 M CB 1.724 34.370 32.600 0.077 0.000 1.730 133 M HN 0.594 nan 8.290 nan 0.000 0.483 134 T N -2.174 112.429 114.554 0.080 0.000 3.043 134 T HA 0.180 4.528 4.350 -0.003 0.000 0.263 134 T C 0.469 175.205 174.700 0.060 0.000 1.094 134 T CA 0.930 63.078 62.100 0.080 0.000 1.127 134 T CB -0.276 68.665 68.868 0.122 0.000 0.905 134 T HN 0.782 nan 8.240 nan 0.000 0.490 135 T N 1.836 116.423 114.554 0.055 0.000 2.956 135 T HA 0.391 4.740 4.350 -0.003 0.000 0.312 135 T C -1.383 173.352 174.700 0.058 0.000 1.151 135 T CA -0.903 61.226 62.100 0.048 0.000 1.024 135 T CB 2.265 71.153 68.868 0.035 0.000 1.140 135 T HN 0.087 nan 8.240 nan 0.000 0.473 136 D N 1.956 122.390 120.400 0.057 0.000 2.423 136 D HA 0.082 4.721 4.640 -0.003 0.000 0.238 136 D C 0.643 176.983 176.300 0.067 0.000 1.142 136 D CA 0.845 54.885 54.000 0.067 0.000 0.884 136 D CB 0.279 41.110 40.800 0.052 0.000 1.199 136 D HN 0.561 nan 8.370 nan 0.000 0.438 137 N N 0.580 119.333 118.700 0.087 0.000 2.741 137 N HA -0.194 4.544 4.740 -0.003 0.000 0.250 137 N C -0.343 175.221 175.510 0.089 0.000 1.115 137 N CA 0.342 53.442 53.050 0.084 0.000 0.724 137 N CB -1.581 36.935 38.487 0.048 0.000 1.090 137 N HN 0.250 nan 8.380 nan 0.000 0.558 138 V N 0.573 120.550 119.914 0.105 0.000 2.655 138 V HA 0.088 4.206 4.120 -0.003 0.000 0.300 138 V C 0.819 176.966 176.094 0.088 0.000 1.044 138 V CA -0.040 62.298 62.300 0.063 0.000 1.095 138 V CB 0.819 32.657 31.823 0.025 0.000 0.952 138 V HN 0.241 nan 8.190 nan 0.000 0.485 139 K N 6.792 127.208 120.400 0.027 0.000 2.248 139 K HA 0.544 4.863 4.320 -0.003 0.000 0.281 139 K C -0.538 176.017 176.600 -0.076 0.000 1.054 139 K CA -0.455 55.849 56.287 0.029 0.000 0.903 139 K CB 0.415 32.926 32.500 0.018 0.000 1.077 139 K HN 0.934 nan 8.250 nan 0.000 0.474 140 C N 2.647 121.902 119.300 -0.074 0.000 2.614 140 C HA 0.704 5.162 4.460 -0.003 0.000 0.320 140 C C -2.533 172.384 174.990 -0.122 0.000 1.200 140 C CA -2.650 56.200 59.018 -0.280 0.000 1.700 140 C CB 0.861 28.310 27.740 -0.485 0.000 2.275 140 C HN 0.645 nan 8.230 nan 0.000 0.492 141 P HA 0.107 nan 4.420 nan 0.000 0.267 141 P C 0.941 178.357 177.300 0.192 0.000 1.201 141 P CA -0.119 63.036 63.100 0.092 0.000 0.775 141 P CB 0.206 32.041 31.700 0.225 0.000 0.854 142 C N -0.168 119.210 119.300 0.130 0.000 2.456 142 C HA 0.008 4.467 4.460 -0.003 0.000 0.279 142 C C 0.833 175.882 174.990 0.098 0.000 1.427 142 C CA 0.102 59.178 59.018 0.098 0.000 1.778 142 C CB -1.475 26.304 27.740 0.065 0.000 1.842 142 C HN 0.584 nan 8.230 nan 0.000 0.531 143 Q N 1.566 121.435 119.800 0.116 0.000 2.397 143 Q HA 0.600 4.939 4.340 -0.003 0.000 0.275 143 Q C -0.646 175.312 176.000 -0.070 0.000 1.090 143 Q CA -0.458 55.360 55.803 0.025 0.000 0.809 143 Q CB 2.067 30.793 28.738 -0.020 0.000 1.362 143 Q HN 0.534 nan 8.270 nan 0.000 0.431 144 V N -0.165 119.568 119.914 -0.301 0.000 2.811 144 V HA 0.505 4.623 4.120 -0.003 0.000 0.302 144 V C -2.018 173.728 176.094 -0.580 0.000 1.063 144 V CA -0.998 60.867 62.300 -0.725 0.000 1.088 144 V CB -0.128 31.262 31.823 -0.722 0.000 0.982 144 V HN 0.848 nan 8.190 nan 0.000 0.485 145 P HA 0.468 nan 4.420 nan 0.000 0.293 145 P C -0.268 176.708 177.300 -0.539 0.000 1.304 145 P CA -0.475 62.269 63.100 -0.594 0.000 0.767 145 P CB 0.771 32.067 31.700 -0.674 0.000 1.247 146 A N 0.933 123.591 122.820 -0.269 0.000 2.483 146 A HA 0.227 4.545 4.320 -0.003 0.000 0.238 146 A C -1.152 176.220 177.584 -0.353 0.000 1.070 146 A CA -0.780 51.165 52.037 -0.153 0.000 0.770 146 A CB -1.143 17.883 19.000 0.043 0.000 1.008 146 A HN 0.435 nan 8.150 nan 0.000 0.497 147 P HA -0.242 nan 4.420 nan 0.000 0.218 147 P C 0.996 178.089 177.300 -0.345 0.000 1.146 147 P CA 1.754 64.609 63.100 -0.409 0.000 0.813 147 P CB -0.079 31.558 31.700 -0.105 0.000 0.778 148 E N -0.627 119.404 120.200 -0.281 0.000 2.409 148 E HA -0.144 4.205 4.350 -0.003 0.000 0.198 148 E C 0.993 177.386 176.600 -0.346 0.000 1.024 148 E CA 0.618 56.820 56.400 -0.331 0.000 0.861 148 E CB -0.911 28.551 29.700 -0.396 0.000 0.788 148 E HN 0.219 nan 8.360 nan 0.000 0.521 149 F N 0.304 120.102 119.950 -0.252 0.000 2.765 149 F HA 0.261 4.785 4.527 -0.004 0.000 0.302 149 F C 0.405 176.197 175.800 -0.013 0.000 1.111 149 F CA -0.152 57.788 58.000 -0.100 0.000 1.359 149 F CB 0.098 38.962 39.000 -0.226 0.000 1.097 149 F HN -0.131 nan 8.300 nan 0.000 0.577 150 F N 0.013 119.970 119.950 0.012 0.000 2.429 150 F HA 0.092 4.617 4.527 -0.003 0.000 0.348 150 F C 1.700 177.219 175.800 -0.468 0.000 1.109 150 F CA -0.429 57.491 58.000 -0.133 0.000 1.232 150 F CB 0.881 39.719 39.000 -0.269 0.000 1.157 150 F HN -0.250 nan 8.300 nan 0.000 0.564 151 T N 0.326 114.813 114.554 -0.111 0.000 2.904 151 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 151 T C 0.254 174.788 174.700 -0.277 0.000 1.059 151 T CA 1.008 62.885 62.100 -0.372 0.000 1.137 151 T CB -0.106 68.841 68.868 0.131 0.000 0.879 151 T HN 0.519 nan 8.240 nan 0.000 0.467 152 E N 0.170 120.278 120.200 -0.154 0.000 2.321 152 E HA 0.501 4.850 4.350 -0.003 0.000 0.278 152 E C -1.999 174.515 176.600 -0.143 0.000 0.902 152 E CA -0.431 55.885 56.400 -0.140 0.000 0.758 152 E CB 2.334 31.950 29.700 -0.140 0.000 1.213 152 E HN -0.124 nan 8.360 nan 0.000 0.426 153 V N 4.146 123.995 119.914 -0.107 0.000 2.483 153 V HA 0.197 4.315 4.120 -0.003 0.000 0.297 153 V C -0.693 175.384 176.094 -0.027 0.000 1.027 153 V CA -0.653 61.583 62.300 -0.106 0.000 0.855 153 V CB 1.725 33.485 31.823 -0.105 0.000 0.995 153 V HN 0.896 nan 8.190 nan 0.000 0.424 154 D N 4.553 124.944 120.400 -0.014 0.000 2.704 154 D HA -0.207 4.431 4.640 -0.003 0.000 0.232 154 D C 1.312 177.608 176.300 -0.005 0.000 1.183 154 D CA 1.606 55.612 54.000 0.010 0.000 0.647 154 D CB -0.859 39.968 40.800 0.045 0.000 1.013 154 D HN 1.424 nan 8.370 nan 0.000 0.415 155 G N -2.067 106.717 108.800 -0.028 0.000 2.184 155 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.264 155 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.264 155 G C 0.357 175.248 174.900 -0.015 0.000 0.975 155 G CA 0.304 45.388 45.100 -0.027 0.000 0.642 155 G HN 0.599 nan 8.290 nan 0.000 0.536 156 V N 1.132 121.045 119.914 -0.003 0.000 2.370 156 V HA 0.523 4.641 4.120 -0.003 0.000 0.283 156 V C 0.857 176.952 176.094 0.003 0.000 1.023 156 V CA -0.825 61.495 62.300 0.032 0.000 0.857 156 V CB 1.523 33.402 31.823 0.094 0.000 0.985 156 V HN 0.467 nan 8.190 nan 0.000 0.443 157 R N 3.654 124.159 120.500 0.008 0.000 2.389 157 R HA 0.383 4.721 4.340 -0.003 0.000 0.295 157 R C 0.311 176.588 176.300 -0.037 0.000 1.075 157 R CA -0.084 55.999 56.100 -0.027 0.000 1.005 157 R CB 0.546 30.845 30.300 -0.001 0.000 0.987 157 R HN 0.777 nan 8.270 nan 0.000 0.452 158 L N 2.709 123.856 121.223 -0.125 0.000 2.642 158 L HA 0.231 4.569 4.340 -0.003 0.000 0.233 158 L C 0.243 177.135 176.870 0.037 0.000 1.077 158 L CA -0.141 54.597 54.840 -0.170 0.000 0.879 158 L CB 0.212 42.096 42.059 -0.291 0.000 1.151 158 L HN 0.681 nan 8.230 nan 0.000 0.495 159 H N -0.661 118.386 119.070 -0.037 0.000 2.499 159 H HA 0.361 4.916 4.556 -0.002 0.000 0.340 159 H C 0.292 175.631 175.328 0.018 0.000 1.148 159 H CA -1.094 54.948 56.048 -0.009 0.000 1.215 159 H CB 1.942 31.714 29.762 0.017 0.000 1.529 159 H HN -0.073 nan 8.280 nan 0.000 0.510 160 R N 1.268 121.867 120.500 0.164 0.000 2.055 160 R HA -0.100 4.238 4.340 -0.003 0.000 0.228 160 R C 0.302 176.664 176.300 0.103 0.000 1.143 160 R CA 0.908 57.077 56.100 0.115 0.000 0.945 160 R CB -0.388 29.972 30.300 0.099 0.000 0.841 160 R HN 0.496 nan 8.270 nan 0.000 0.429 161 Y N 1.133 121.452 120.300 0.032 0.000 2.313 161 Y HA 0.438 4.988 4.550 -0.000 0.000 0.332 161 Y C -0.836 175.121 175.900 0.095 0.000 1.071 161 Y CA -1.000 57.116 58.100 0.027 0.000 1.169 161 Y CB 1.041 39.500 38.460 -0.001 0.000 1.192 161 Y HN 0.229 nan 8.280 nan 0.000 0.487 162 A N 8.432 130.704 122.820 -0.913 0.000 2.480 162 A HA 0.509 4.827 4.320 -0.003 0.000 0.289 162 A C -2.936 174.287 177.584 -0.602 0.000 1.044 162 A CA -1.458 50.227 52.037 -0.586 0.000 0.761 162 A CB 0.709 19.648 19.000 -0.102 0.000 1.289 162 A HN 0.584 nan 8.150 nan 0.000 0.401 163 P HA 0.376 nan 4.420 nan 0.000 0.270 163 P C 0.321 177.671 177.300 0.083 0.000 1.223 163 P CA 0.075 63.114 63.100 -0.101 0.000 0.785 163 P CB 0.708 32.428 31.700 0.033 0.000 0.923 164 A N 1.723 124.583 122.820 0.067 0.000 2.546 164 A HA 0.044 4.362 4.320 -0.003 0.000 0.243 164 A C 0.648 178.310 177.584 0.131 0.000 1.063 164 A CA -0.200 51.874 52.037 0.061 0.000 0.757 164 A CB -0.637 18.391 19.000 0.046 0.000 0.991 164 A HN 0.738 nan 8.150 nan 0.000 0.503 165 C N 4.399 123.693 119.300 -0.010 0.000 2.499 165 C HA 0.377 4.835 4.460 -0.003 0.000 0.386 165 C C 0.823 175.812 174.990 -0.001 0.000 1.293 165 C CA -0.707 58.262 59.018 -0.081 0.000 1.884 165 C CB -1.047 26.412 27.740 -0.468 0.000 2.509 165 C HN 0.872 nan 8.230 nan 0.000 0.566 166 K N 5.366 125.808 120.400 0.071 0.000 2.138 166 K HA 0.316 4.634 4.320 -0.003 0.000 0.251 166 K C -2.277 174.336 176.600 0.022 0.000 1.015 166 K CA -0.860 55.456 56.287 0.048 0.000 0.917 166 K CB 0.185 32.725 32.500 0.067 0.000 1.021 166 K HN 0.500 nan 8.250 nan 0.000 0.485 167 P HA -0.010 nan 4.420 nan 0.000 0.265 167 P C -0.752 176.559 177.300 0.018 0.000 1.193 167 P CA 0.212 63.318 63.100 0.009 0.000 0.765 167 P CB 0.354 32.061 31.700 0.013 0.000 0.823 168 L N 3.775 125.004 121.223 0.010 0.000 2.360 168 L HA 0.183 4.521 4.340 -0.003 0.000 0.276 168 L C 0.387 177.274 176.870 0.029 0.000 1.121 168 L CA -0.314 54.538 54.840 0.021 0.000 0.845 168 L CB -0.035 42.029 42.059 0.009 0.000 1.143 168 L HN 0.198 nan 8.230 nan 0.000 0.452 169 L N 5.250 126.498 121.223 0.041 0.000 2.278 169 L HA 0.337 4.675 4.340 -0.003 0.000 0.287 169 L C 0.914 177.817 176.870 0.055 0.000 1.072 169 L CA -0.078 54.789 54.840 0.046 0.000 0.819 169 L CB 0.696 42.786 42.059 0.052 0.000 1.176 169 L HN 0.638 nan 8.230 nan 0.000 0.435 170 R N 1.437 121.966 120.500 0.048 0.000 2.476 170 R HA 0.263 4.602 4.340 -0.003 0.000 0.276 170 R C -0.398 175.934 176.300 0.053 0.000 0.941 170 R CA -0.070 56.061 56.100 0.052 0.000 1.088 170 R CB 0.886 31.209 30.300 0.037 0.000 1.216 170 R HN 0.621 nan 8.270 nan 0.000 0.533 171 E N 0.884 121.114 120.200 0.050 0.000 2.292 171 E HA 0.156 4.505 4.350 -0.003 0.000 0.272 171 E C -0.883 175.744 176.600 0.046 0.000 0.881 171 E CA -0.596 55.830 56.400 0.044 0.000 0.754 171 E CB 1.868 31.586 29.700 0.031 0.000 1.201 171 E HN 0.069 nan 8.360 nan 0.000 0.425 172 E N -0.534 119.693 120.200 0.045 0.000 2.360 172 E HA -0.205 4.143 4.350 -0.003 0.000 0.238 172 E C -0.484 176.143 176.600 0.045 0.000 1.186 172 E CA 0.586 57.009 56.400 0.038 0.000 0.719 172 E CB -1.578 28.139 29.700 0.027 0.000 1.236 172 E HN 0.281 nan 8.360 nan 0.000 0.386 173 V N -2.975 116.979 119.914 0.066 0.000 3.040 173 V HA 0.857 4.976 4.120 -0.003 0.000 0.312 173 V C 0.296 176.452 176.094 0.102 0.000 1.115 173 V CA -0.283 62.064 62.300 0.079 0.000 0.998 173 V CB 2.261 34.139 31.823 0.091 0.000 1.042 173 V HN 0.220 nan 8.190 nan 0.000 0.433 174 T N -0.113 114.501 114.554 0.099 0.000 2.916 174 T HA 0.872 5.220 4.350 -0.003 0.000 0.292 174 T C -0.834 173.970 174.700 0.173 0.000 1.055 174 T CA -0.547 61.599 62.100 0.077 0.000 1.009 174 T CB 1.958 70.816 68.868 -0.017 0.000 1.118 174 T HN 1.439 nan 8.240 nan 0.000 0.497 175 F N 0.029 120.050 119.950 0.119 0.000 2.546 175 F HA 0.853 5.378 4.527 -0.003 0.000 0.320 175 F C -1.615 174.284 175.800 0.166 0.000 1.076 175 F CA -1.773 56.293 58.000 0.109 0.000 0.928 175 F CB 0.855 39.907 39.000 0.086 0.000 1.189 175 F HN 0.412 nan 8.300 nan 0.000 0.465 176 L N 3.385 124.769 121.223 0.268 0.000 2.289 176 L HA 0.621 4.960 4.340 -0.003 0.000 0.285 176 L C -0.565 176.473 176.870 0.279 0.000 1.049 176 L CA -0.533 54.429 54.840 0.204 0.000 0.804 176 L CB 1.781 43.908 42.059 0.113 0.000 1.195 176 L HN 0.630 nan 8.230 nan 0.000 0.428 177 V N 4.040 124.144 119.914 0.317 0.000 2.357 177 V HA 0.697 4.815 4.120 -0.003 0.000 0.281 177 V C 0.769 176.984 176.094 0.203 0.000 1.015 177 V CA 0.173 62.624 62.300 0.252 0.000 0.827 177 V CB 0.320 32.276 31.823 0.222 0.000 1.018 177 V HN 1.009 nan 8.190 nan 0.000 0.432 178 G N 4.444 113.317 108.800 0.122 0.000 2.601 178 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.306 178 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.306 178 G C 0.420 175.361 174.900 0.070 0.000 1.172 178 G CA 0.837 45.988 45.100 0.085 0.000 0.966 178 G HN 0.592 nan 8.290 nan 0.000 0.542 179 L N 1.746 123.005 121.223 0.060 0.000 2.515 179 L HA 0.381 4.719 4.340 -0.003 0.000 0.223 179 L C 0.980 177.852 176.870 0.003 0.000 1.079 179 L CA 0.314 55.170 54.840 0.027 0.000 0.857 179 L CB -0.120 41.947 42.059 0.013 0.000 1.050 179 L HN 0.432 nan 8.230 nan 0.000 0.476 180 N N 0.293 119.001 118.700 0.014 0.000 2.529 180 N HA 0.234 4.973 4.740 -0.003 0.000 0.278 180 N C -0.431 174.977 175.510 -0.169 0.000 1.146 180 N CA -0.048 52.927 53.050 -0.126 0.000 0.980 180 N CB 0.483 38.838 38.487 -0.220 0.000 1.124 180 N HN 0.090 nan 8.380 nan 0.000 0.458 181 Q N 1.265 120.874 119.800 -0.318 0.000 2.241 181 Q HA 0.374 4.713 4.340 -0.003 0.000 0.254 181 Q C -1.122 174.533 176.000 -0.576 0.000 0.917 181 Q CA -0.408 55.221 55.803 -0.291 0.000 0.919 181 Q CB 1.066 29.694 28.738 -0.184 0.000 1.237 181 Q HN 0.545 nan 8.270 nan 0.000 0.434 182 Y N 0.824 120.833 120.300 -0.486 0.000 2.462 182 Y HA 0.361 4.910 4.550 -0.003 0.000 0.346 182 Y C -0.374 175.184 175.900 -0.569 0.000 0.976 182 Y CA -0.891 56.846 58.100 -0.606 0.000 1.044 182 Y CB 1.197 39.073 38.460 -0.974 0.000 1.230 182 Y HN 0.492 nan 8.280 nan 0.000 0.455 183 L N 2.195 123.353 121.223 -0.109 0.000 2.417 183 L HA 0.345 4.683 4.340 -0.003 0.000 0.268 183 L C 0.042 177.008 176.870 0.160 0.000 1.158 183 L CA -0.227 54.617 54.840 0.007 0.000 0.819 183 L CB 0.954 43.033 42.059 0.033 0.000 1.112 183 L HN 0.577 nan 8.230 nan 0.000 0.458 184 V N 5.341 125.388 119.914 0.220 0.000 2.617 184 V HA 0.281 4.399 4.120 -0.003 0.000 0.304 184 V C 1.164 177.405 176.094 0.246 0.000 1.040 184 V CA 1.532 64.019 62.300 0.312 0.000 1.149 184 V CB 0.193 32.144 31.823 0.214 0.000 0.914 184 V HN 1.026 nan 8.190 nan 0.000 0.487 185 G N 3.981 112.954 108.800 0.289 0.000 2.232 185 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.226 185 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.226 185 G C 0.490 175.582 174.900 0.320 0.000 0.996 185 G CA 0.187 45.416 45.100 0.215 0.000 0.626 185 G HN 1.054 nan 8.290 nan 0.000 0.509 186 S N 0.890 116.841 115.700 0.419 0.000 2.563 186 S HA 0.360 4.828 4.470 -0.003 0.000 0.284 186 S C 0.505 175.425 174.600 0.533 0.000 1.331 186 S CA 0.136 58.608 58.200 0.454 0.000 1.047 186 S CB 1.287 64.742 63.200 0.424 0.000 0.859 186 S HN 0.631 nan 8.310 nan 0.000 0.514 187 Q N 1.196 121.250 119.800 0.423 0.000 2.394 187 Q HA 0.260 4.598 4.340 -0.003 0.000 0.248 187 Q C -0.825 175.244 176.000 0.116 0.000 0.992 187 Q CA -0.416 55.463 55.803 0.127 0.000 0.888 187 Q CB 0.374 29.127 28.738 0.024 0.000 1.257 187 Q HN 0.522 nan 8.270 nan 0.000 0.462 188 L N 5.783 127.023 121.223 0.029 0.000 2.410 188 L HA 0.056 4.394 4.340 -0.003 0.000 0.273 188 L C -1.599 175.262 176.870 -0.016 0.000 1.152 188 L CA -1.139 53.713 54.840 0.020 0.000 0.855 188 L CB 0.428 42.514 42.059 0.044 0.000 1.129 188 L HN 0.688 nan 8.230 nan 0.000 0.463 189 P HA -0.178 nan 4.420 nan 0.000 0.216 189 P C -0.016 177.308 177.300 0.040 0.000 1.167 189 P CA 1.152 64.231 63.100 -0.034 0.000 0.914 189 P CB 0.048 31.723 31.700 -0.042 0.000 0.793 190 C N 1.465 120.786 119.300 0.034 0.000 2.442 190 C HA 0.441 4.899 4.460 -0.003 0.000 0.362 190 C C 0.680 175.688 174.990 0.030 0.000 1.242 190 C CA 0.056 59.095 59.018 0.036 0.000 1.741 190 C CB -1.723 26.035 27.740 0.029 0.000 2.378 190 C HN 0.254 nan 8.230 nan 0.000 0.549 191 E N 0.000 120.224 120.200 0.040 0.000 2.725 191 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 191 E CA 0.000 56.415 56.400 0.025 0.000 0.976 191 E CB 0.000 29.727 29.700 0.044 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440