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 3gl3_1_D DATA FIRST_RESID 31 DATA SEQUENCE KGDKAPDFAL PGKTGVVKLS DKTGSVVYLD FWASWCGPCR QSFPWXNQXQ DATA SEQUENCE AKYKAKGFQV VAVNLDAKTG DAXKFLAQVP AEFTVAFDPK GQTPRLYGVK DATA SEQUENCE GXPTSFLIDR NGKVLLQHVG FRPADKEALE QQILAAL 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.639 176.600 0.065 0.000 0.988 31 K CA 0.000 56.340 56.287 0.089 0.000 0.838 31 K CB 0.000 32.544 32.500 0.073 0.000 1.064 32 G N 2.192 111.031 108.800 0.066 0.000 2.194 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 32 G C 0.638 175.558 174.900 0.033 0.000 0.987 32 G CA 0.524 45.651 45.100 0.046 0.000 0.635 32 G HN 0.654 nan 8.290 nan 0.000 0.520 33 D N 0.480 120.901 120.400 0.034 0.000 2.120 33 D HA -0.037 4.603 4.640 -0.000 0.000 0.191 33 D C 1.065 177.361 176.300 -0.007 0.000 0.994 33 D CA 2.121 56.127 54.000 0.011 0.000 0.838 33 D CB 0.011 40.814 40.800 0.005 0.000 0.976 33 D HN 0.677 nan 8.370 nan 0.000 0.447 34 K N -0.848 119.544 120.400 -0.013 0.000 1.218 34 K HA 0.015 4.335 4.320 -0.000 0.000 1.056 34 K C -1.757 174.793 176.600 -0.084 0.000 0.595 34 K CA 0.111 56.382 56.287 -0.028 0.000 0.777 34 K CB -0.936 31.547 32.500 -0.029 0.000 3.518 34 K HN 0.041 nan 8.250 nan 0.000 0.103 35 A N 6.043 128.824 122.820 -0.064 0.000 2.492 35 A HA 0.441 4.761 4.320 -0.000 0.000 0.254 35 A C -2.133 175.379 177.584 -0.121 0.000 1.091 35 A CA -0.733 51.222 52.037 -0.136 0.000 0.768 35 A CB -0.202 18.857 19.000 0.098 0.000 1.028 35 A HN 0.404 nan 8.150 nan 0.000 0.498 36 P HA 0.125 nan 4.420 nan 0.000 0.268 36 P C -0.239 177.167 177.300 0.176 0.000 1.205 36 P CA 0.053 63.096 63.100 -0.095 0.000 0.771 36 P CB 0.611 32.187 31.700 -0.207 0.000 0.858 37 D N 1.680 122.126 120.400 0.078 0.000 2.433 37 D HA 0.581 5.221 4.640 -0.000 0.000 0.255 37 D C -0.778 175.599 176.300 0.127 0.000 1.226 37 D CA 0.086 54.063 54.000 -0.039 0.000 1.015 37 D CB 0.363 41.105 40.800 -0.097 0.000 1.091 37 D HN 0.293 nan 8.370 nan 0.000 0.527 38 F N -2.358 117.628 119.950 0.061 0.000 2.799 38 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 38 F C -1.878 173.942 175.800 0.033 0.000 1.155 38 F CA -1.411 56.622 58.000 0.055 0.000 0.916 38 F CB 0.878 39.921 39.000 0.072 0.000 1.294 38 F HN 0.288 nan 8.300 nan 0.000 0.447 39 A N 2.826 125.833 122.820 0.312 0.000 2.545 39 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 39 A C -1.627 176.096 177.584 0.230 0.000 1.252 39 A CA -0.480 51.679 52.037 0.203 0.000 0.753 39 A CB 0.313 19.376 19.000 0.105 0.000 1.144 39 A HN 0.765 nan 8.150 nan 0.000 0.457 40 L N 3.373 124.762 121.223 0.276 0.000 2.330 40 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 40 L C -2.139 174.830 176.870 0.165 0.000 1.013 40 L CA -2.506 52.445 54.840 0.185 0.000 0.816 40 L CB 2.639 44.775 42.059 0.129 0.000 1.287 40 L HN 0.434 nan 8.230 nan 0.000 0.435 41 P HA 0.135 nan 4.420 nan 0.000 0.271 41 P C -0.557 176.904 177.300 0.269 0.000 1.216 41 P CA -0.016 63.189 63.100 0.176 0.000 0.776 41 P CB 1.308 33.095 31.700 0.146 0.000 0.881 42 G N 2.540 111.480 108.800 0.234 0.000 2.932 42 G HA2 0.406 4.366 3.960 -0.000 0.000 0.283 42 G HA3 0.406 4.366 3.960 -0.000 0.000 0.283 42 G C 0.500 175.586 174.900 0.310 0.000 1.336 42 G CA -0.689 44.577 45.100 0.277 0.000 1.056 42 G HN 0.234 nan 8.290 nan 0.000 0.522 43 K N -0.660 119.934 120.400 0.323 0.000 2.283 43 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 43 K C 1.381 178.059 176.600 0.130 0.000 1.048 43 K CA 1.636 58.077 56.287 0.256 0.000 0.948 43 K CB -0.270 32.377 32.500 0.246 0.000 0.742 43 K HN 0.516 nan 8.250 nan 0.000 0.458 44 T N -3.734 110.885 114.554 0.108 0.000 3.714 44 T HA 0.587 4.937 4.350 -0.000 0.000 0.309 44 T C 0.322 175.058 174.700 0.060 0.000 0.958 44 T CA -0.237 61.904 62.100 0.068 0.000 1.010 44 T CB 0.110 69.009 68.868 0.052 0.000 1.202 44 T HN 0.391 nan 8.240 nan 0.000 0.476 45 G N 0.586 109.430 108.800 0.074 0.000 2.352 45 G HA2 0.376 4.336 3.960 -0.000 0.000 0.283 45 G HA3 0.376 4.336 3.960 -0.000 0.000 0.283 45 G C -1.723 173.224 174.900 0.079 0.000 1.308 45 G CA -0.297 44.840 45.100 0.063 0.000 0.892 45 G HN 0.512 nan 8.290 nan 0.000 0.504 46 V N 0.059 120.013 119.914 0.066 0.000 2.546 46 V HA 0.552 4.672 4.120 -0.000 0.000 0.284 46 V C 0.437 176.576 176.094 0.075 0.000 1.050 46 V CA -0.560 61.786 62.300 0.077 0.000 0.981 46 V CB 1.334 33.193 31.823 0.061 0.000 0.990 46 V HN 0.703 nan 8.190 nan 0.000 0.474 47 V N 5.433 125.411 119.914 0.106 0.000 2.398 47 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 47 V C -0.070 176.074 176.094 0.084 0.000 1.026 47 V CA -0.740 61.621 62.300 0.102 0.000 0.868 47 V CB 1.418 33.331 31.823 0.150 0.000 0.982 47 V HN 0.868 nan 8.190 nan 0.000 0.443 48 K N 3.890 124.259 120.400 -0.051 0.000 2.545 48 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 48 K C 0.384 176.764 176.600 -0.367 0.000 0.948 48 K CA -0.801 55.342 56.287 -0.239 0.000 0.827 48 K CB 2.332 34.746 32.500 -0.143 0.000 1.128 48 K HN 0.458 nan 8.250 nan 0.000 0.429 49 L N 2.935 123.690 121.223 -0.780 0.000 2.189 49 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 49 L C 1.963 178.664 176.870 -0.281 0.000 1.097 49 L CA 2.184 56.701 54.840 -0.538 0.000 0.764 49 L CB -0.447 41.192 42.059 -0.701 0.000 0.900 49 L HN 0.790 nan 8.230 nan 0.000 0.436 50 S N -1.880 113.661 115.700 -0.265 0.000 2.442 50 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 50 S C 1.492 176.031 174.600 -0.102 0.000 1.007 50 S CA 1.098 59.208 58.200 -0.149 0.000 0.965 50 S CB -0.659 62.466 63.200 -0.126 0.000 0.773 50 S HN 0.551 nan 8.310 nan 0.000 0.504 51 D N 1.314 121.652 120.400 -0.104 0.000 2.347 51 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 51 D C 1.152 177.418 176.300 -0.056 0.000 0.985 51 D CA 0.545 54.505 54.000 -0.066 0.000 0.879 51 D CB -0.047 40.720 40.800 -0.056 0.000 0.919 51 D HN 0.367 nan 8.370 nan 0.000 0.526 52 K N 1.220 121.579 120.400 -0.069 0.000 2.437 52 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 52 K C 0.493 177.072 176.600 -0.035 0.000 1.024 52 K CA 0.024 56.279 56.287 -0.053 0.000 1.148 52 K CB -0.128 32.333 32.500 -0.065 0.000 0.860 52 K HN 0.206 nan 8.250 nan 0.000 0.515 53 T N -1.911 112.622 114.554 -0.035 0.000 2.940 53 T HA 0.299 4.649 4.350 -0.000 0.000 0.309 53 T C 1.308 176.003 174.700 -0.007 0.000 1.056 53 T CA 0.491 62.579 62.100 -0.020 0.000 1.137 53 T CB 1.198 70.052 68.868 -0.023 0.000 0.976 53 T HN 0.435 nan 8.240 nan 0.000 0.547 54 G N 1.976 110.778 108.800 0.004 0.000 2.217 54 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 54 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 54 G C 0.187 175.100 174.900 0.022 0.000 0.990 54 G CA 0.088 45.194 45.100 0.011 0.000 0.627 54 G HN 1.142 nan 8.290 nan 0.000 0.522 55 S N -0.625 115.088 115.700 0.022 0.000 2.607 55 S HA 0.720 5.190 4.470 -0.000 0.000 0.303 55 S C 0.130 174.765 174.600 0.058 0.000 1.086 55 S CA -0.558 57.665 58.200 0.039 0.000 0.995 55 S CB 2.696 65.907 63.200 0.019 0.000 1.084 55 S HN 0.696 nan 8.310 nan 0.000 0.507 56 V N 2.267 122.245 119.914 0.108 0.000 2.555 56 V HA 0.291 4.411 4.120 -0.000 0.000 0.286 56 V C -0.314 175.861 176.094 0.135 0.000 1.044 56 V CA -0.225 62.170 62.300 0.158 0.000 1.026 56 V CB 1.088 33.055 31.823 0.241 0.000 0.981 56 V HN 0.667 nan 8.190 nan 0.000 0.480 57 V N 5.454 125.435 119.914 0.111 0.000 2.448 57 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 57 V C -0.895 175.268 176.094 0.115 0.000 1.025 57 V CA -0.762 61.554 62.300 0.025 0.000 0.859 57 V CB 1.607 33.432 31.823 0.004 0.000 0.988 57 V HN 0.752 nan 8.190 nan 0.000 0.431 58 Y N 6.046 126.266 120.300 -0.133 0.000 2.700 58 Y HA 0.566 5.117 4.550 0.000 0.000 0.333 58 Y C -0.387 175.446 175.900 -0.112 0.000 1.036 58 Y CA -0.933 57.153 58.100 -0.024 0.000 1.287 58 Y CB 1.087 39.545 38.460 -0.004 0.000 1.132 58 Y HN 0.603 nan 8.280 nan 0.000 0.510 59 L N 5.964 127.038 121.223 -0.248 0.000 2.315 59 L HA 0.304 4.644 4.340 -0.000 0.000 0.283 59 L C -0.890 175.687 176.870 -0.488 0.000 1.089 59 L CA 0.263 54.913 54.840 -0.318 0.000 0.833 59 L CB 0.446 42.381 42.059 -0.208 0.000 1.170 59 L HN 0.661 nan 8.230 nan 0.000 0.442 60 D N 3.816 123.910 120.400 -0.510 0.000 2.375 60 D HA 0.399 5.039 4.640 -0.000 0.000 0.247 60 D C -1.420 174.684 176.300 -0.327 0.000 1.061 60 D CA -0.173 53.604 54.000 -0.373 0.000 0.834 60 D CB 0.836 41.489 40.800 -0.247 0.000 1.247 60 D HN 0.274 nan 8.370 nan 0.000 0.489 61 F N 4.880 124.854 119.950 0.040 0.000 2.361 61 F HA 0.462 4.989 4.527 -0.000 0.000 0.364 61 F C -0.209 175.640 175.800 0.082 0.000 1.117 61 F CA -0.721 57.285 58.000 0.011 0.000 1.071 61 F CB 0.675 39.659 39.000 -0.026 0.000 1.188 61 F HN 0.295 nan 8.300 nan 0.000 0.464 62 W N 2.185 123.467 121.300 -0.030 0.000 3.040 62 W HA 0.932 5.592 4.660 0.000 0.000 0.344 62 W C -1.780 174.502 176.519 -0.396 0.000 1.201 62 W CA -1.928 55.321 57.345 -0.160 0.000 1.119 62 W CB 1.314 30.761 29.460 -0.023 0.000 1.478 62 W HN 0.673 nan 8.180 nan 0.000 0.586 63 A N 0.419 122.848 122.820 -0.652 0.000 2.605 63 A HA 0.446 4.766 4.320 -0.000 0.000 0.294 63 A C 0.525 177.555 177.584 -0.923 0.000 1.062 63 A CA 0.121 51.433 52.037 -1.209 0.000 0.682 63 A CB 0.976 18.788 19.000 -1.979 0.000 1.278 63 A HN 1.090 nan 8.150 nan 0.000 0.410 64 S N 0.414 115.640 115.700 -0.789 0.000 2.399 64 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 64 S C 1.351 175.867 174.600 -0.140 0.000 1.022 64 S CA 1.759 59.729 58.200 -0.383 0.000 0.983 64 S CB -0.618 62.539 63.200 -0.071 0.000 0.803 64 S HN 1.206 nan 8.310 nan 0.000 0.480 65 W N 0.106 121.388 121.300 -0.030 0.000 3.077 65 W HA 0.408 5.068 4.660 0.000 0.000 0.245 65 W C 0.420 176.955 176.519 0.028 0.000 1.316 65 W CA -0.854 56.498 57.345 0.011 0.000 1.537 65 W CB -1.244 28.213 29.460 -0.005 0.000 1.131 65 W HN 0.289 nan 8.180 nan 0.000 0.695 66 C N 3.574 122.880 119.300 0.011 0.000 2.200 66 C HA 0.518 4.978 4.460 -0.000 0.000 0.328 66 C C 2.209 177.275 174.990 0.126 0.000 1.148 66 C CA 0.367 59.446 59.018 0.100 0.000 1.624 66 C CB -0.394 27.278 27.740 -0.113 0.000 2.167 66 C HN 0.508 nan 8.230 nan 0.000 0.484 67 G N 6.169 115.077 108.800 0.180 0.000 2.476 67 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 67 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 67 G C -0.603 174.409 174.900 0.187 0.000 1.164 67 G CA 0.985 46.190 45.100 0.174 0.000 0.768 67 G HN 0.626 nan 8.290 nan 0.000 0.560 68 P HA 0.009 nan 4.420 nan 0.000 0.226 68 P C 1.504 178.956 177.300 0.255 0.000 1.146 68 P CA 0.564 63.815 63.100 0.252 0.000 0.773 68 P CB -0.106 31.752 31.700 0.262 0.000 0.772 69 C N -1.290 118.133 119.300 0.205 0.000 2.446 69 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 69 C C 2.461 177.630 174.990 0.298 0.000 1.366 69 C CA 0.305 59.453 59.018 0.217 0.000 1.763 69 C CB -1.299 26.502 27.740 0.101 0.000 1.929 69 C HN 0.292 nan 8.230 nan 0.000 0.509 70 R N 0.664 121.333 120.500 0.283 0.000 2.237 70 R HA -0.120 4.220 4.340 -0.000 0.000 0.219 70 R C 1.956 178.379 176.300 0.205 0.000 1.080 70 R CA 1.110 57.335 56.100 0.208 0.000 0.995 70 R CB -0.148 30.241 30.300 0.148 0.000 0.875 70 R HN 0.698 nan 8.270 nan 0.000 0.462 71 Q N -0.542 119.412 119.800 0.257 0.000 2.274 71 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 71 Q C 2.163 178.336 176.000 0.288 0.000 0.955 71 Q CA 1.210 57.205 55.803 0.319 0.000 0.859 71 Q CB 0.072 29.073 28.738 0.438 0.000 0.956 71 Q HN 0.250 nan 8.270 nan 0.000 0.516 72 S N 0.255 115.907 115.700 -0.080 0.000 2.420 72 S HA -0.190 4.280 4.470 -0.000 0.000 0.237 72 S C 1.649 176.269 174.600 0.034 0.000 1.023 72 S CA 1.004 58.791 58.200 -0.687 0.000 0.991 72 S CB -0.448 62.228 63.200 -0.874 0.000 0.792 72 S HN 0.192 nan 8.310 nan 0.000 0.488 73 F N 2.766 122.722 119.950 0.011 0.000 2.060 73 F HA 0.192 4.719 4.527 0.000 0.000 0.295 73 F C -0.384 175.506 175.800 0.149 0.000 1.120 73 F CA 0.406 58.470 58.000 0.106 0.000 1.205 73 F CB -1.741 37.312 39.000 0.089 0.000 0.986 73 F HN 0.188 nan 8.300 nan 0.000 0.470 74 P HA -0.208 nan 4.420 nan 0.000 0.216 74 P C 0.433 177.856 177.300 0.205 0.000 1.153 74 P CA 1.256 64.481 63.100 0.208 0.000 0.858 74 P CB -0.192 31.622 31.700 0.190 0.000 0.789 81 A N 1.568 124.391 122.820 0.005 0.000 1.855 81 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 81 A C 1.944 179.476 177.584 -0.087 0.000 1.191 81 A CA 1.913 53.929 52.037 -0.035 0.000 0.613 81 A CB -0.609 18.356 19.000 -0.058 0.000 0.829 81 A HN 0.357 nan 8.150 nan 0.000 0.442 82 K N -1.969 118.318 120.400 -0.189 0.000 2.103 82 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 82 K C 1.010 177.270 176.600 -0.566 0.000 1.048 82 K CA 1.858 57.889 56.287 -0.427 0.000 0.930 82 K CB -0.224 31.895 32.500 -0.635 0.000 0.716 82 K HN 0.590 nan 8.250 nan 0.000 0.444 83 Y N -0.356 119.913 120.300 -0.051 0.000 2.481 83 Y HA 0.150 4.699 4.550 -0.000 0.000 0.247 83 Y C 1.523 177.486 175.900 0.104 0.000 1.151 83 Y CA -0.130 57.942 58.100 -0.047 0.000 1.238 83 Y CB 0.481 38.762 38.460 -0.298 0.000 1.179 83 Y HN 0.024 nan 8.280 nan 0.000 0.524 84 K N 1.489 122.024 120.400 0.224 0.000 2.147 84 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 84 K C 2.035 178.697 176.600 0.103 0.000 1.049 84 K CA 1.624 58.011 56.287 0.167 0.000 0.936 84 K CB -0.326 32.223 32.500 0.083 0.000 0.722 84 K HN 0.149 nan 8.250 nan 0.000 0.446 85 A N 1.207 124.065 122.820 0.064 0.000 1.933 85 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 85 A C 1.653 179.272 177.584 0.058 0.000 1.175 85 A CA 1.760 53.821 52.037 0.039 0.000 0.628 85 A CB -0.400 18.606 19.000 0.009 0.000 0.814 85 A HN 0.444 nan 8.150 nan 0.000 0.444 86 K N -1.160 119.295 120.400 0.091 0.000 2.505 86 K HA 0.269 4.589 4.320 -0.000 0.000 0.192 86 K C 0.671 177.333 176.600 0.105 0.000 1.025 86 K CA 0.428 56.770 56.287 0.093 0.000 1.086 86 K CB -0.048 32.520 32.500 0.114 0.000 0.840 86 K HN 0.672 nan 8.250 nan 0.000 0.514 87 G N 1.978 110.850 108.800 0.120 0.000 2.207 87 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 87 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 87 G C -0.622 174.387 174.900 0.183 0.000 1.053 87 G CA -0.661 44.507 45.100 0.114 0.000 0.764 87 G HN 0.271 nan 8.290 nan 0.000 0.495 88 F N 1.418 121.385 119.950 0.028 0.000 2.415 88 F HA 0.739 5.266 4.527 0.000 0.000 0.348 88 F C -0.089 175.715 175.800 0.007 0.000 1.119 88 F CA -1.189 56.822 58.000 0.018 0.000 1.069 88 F CB 1.544 40.569 39.000 0.042 0.000 1.124 88 F HN 0.103 nan 8.300 nan 0.000 0.472 89 Q N 5.654 125.150 119.800 -0.506 0.000 2.290 89 Q HA 0.385 4.725 4.340 -0.000 0.000 0.269 89 Q C -1.235 174.392 176.000 -0.623 0.000 1.016 89 Q CA -0.715 54.812 55.803 -0.459 0.000 0.754 89 Q CB 2.456 31.080 28.738 -0.192 0.000 1.247 89 Q HN 0.484 nan 8.270 nan 0.000 0.451 90 V N 2.790 122.349 119.914 -0.591 0.000 2.432 90 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 90 V C -0.002 175.924 176.094 -0.279 0.000 1.043 90 V CA -0.510 61.486 62.300 -0.507 0.000 0.925 90 V CB 1.693 33.103 31.823 -0.687 0.000 0.985 90 V HN 0.456 nan 8.190 nan 0.000 0.466 91 V N 4.742 124.513 119.914 -0.239 0.000 2.349 91 V HA 0.596 4.716 4.120 -0.000 0.000 0.284 91 V C 0.316 176.299 176.094 -0.186 0.000 1.014 91 V CA -0.546 61.675 62.300 -0.132 0.000 0.826 91 V CB 1.534 33.313 31.823 -0.073 0.000 1.009 91 V HN 0.937 nan 8.190 nan 0.000 0.431 92 A N 5.242 128.015 122.820 -0.078 0.000 2.341 92 A HA 0.668 4.988 4.320 -0.000 0.000 0.326 92 A C -0.257 177.438 177.584 0.185 0.000 1.402 92 A CA -0.366 51.682 52.037 0.018 0.000 0.957 92 A CB 0.561 19.567 19.000 0.011 0.000 1.151 92 A HN 0.619 nan 8.150 nan 0.000 0.533 93 V N 5.050 124.905 119.914 -0.099 0.000 2.405 93 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 93 V C 0.772 176.654 176.094 -0.354 0.000 1.048 93 V CA -0.530 61.608 62.300 -0.270 0.000 0.966 93 V CB 0.423 31.912 31.823 -0.557 0.000 1.015 93 V HN 0.929 nan 8.190 nan 0.000 0.477 94 N N 5.099 123.445 118.700 -0.591 0.000 2.530 94 N HA 0.243 4.983 4.740 -0.000 0.000 0.273 94 N C 0.014 175.155 175.510 -0.615 0.000 1.173 94 N CA -0.308 52.030 53.050 -1.187 0.000 0.967 94 N CB 1.331 39.108 38.487 -1.184 0.000 1.109 94 N HN 0.629 nan 8.380 nan 0.000 0.453 95 L N 1.752 122.593 121.223 -0.635 0.000 3.066 95 L HA 0.274 4.614 4.340 -0.000 0.000 0.265 95 L C -0.028 176.744 176.870 -0.163 0.000 1.232 95 L CA -0.365 54.310 54.840 -0.276 0.000 1.031 95 L CB 0.173 42.146 42.059 -0.143 0.000 1.379 95 L HN 0.387 nan 8.230 nan 0.000 0.563 96 D N 0.979 121.214 120.400 -0.275 0.000 2.424 96 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 96 D C 0.948 177.284 176.300 0.060 0.000 1.134 96 D CA 0.291 54.250 54.000 -0.069 0.000 0.881 96 D CB 2.392 43.097 40.800 -0.158 0.000 1.191 96 D HN 0.186 nan 8.370 nan 0.000 0.445 97 A N 3.959 126.870 122.820 0.152 0.000 2.015 97 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 97 A C 0.850 178.464 177.584 0.050 0.000 1.163 97 A CA 1.173 53.262 52.037 0.087 0.000 0.646 97 A CB 0.175 19.222 19.000 0.079 0.000 0.806 97 A HN 0.424 nan 8.150 nan 0.000 0.448 98 K N 0.358 120.792 120.400 0.057 0.000 2.425 98 K HA 0.272 4.592 4.320 -0.000 0.000 0.259 98 K C 0.888 177.496 176.600 0.013 0.000 0.978 98 K CA 0.341 56.646 56.287 0.030 0.000 0.883 98 K CB 1.321 33.845 32.500 0.041 0.000 1.110 98 K HN 0.371 nan 8.250 nan 0.000 0.436 99 T N -0.820 113.719 114.554 -0.024 0.000 2.759 99 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 99 T C 2.017 176.700 174.700 -0.028 0.000 1.042 99 T CA 1.433 63.494 62.100 -0.065 0.000 1.140 99 T CB -0.357 68.386 68.868 -0.208 0.000 0.864 99 T HN 0.679 nan 8.240 nan 0.000 0.455 100 G N 1.885 110.675 108.800 -0.017 0.000 2.505 100 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 100 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 100 G C 1.341 176.272 174.900 0.052 0.000 1.145 100 G CA 1.202 46.308 45.100 0.010 0.000 0.761 100 G HN 0.473 nan 8.290 nan 0.000 0.571 101 D N 1.110 121.546 120.400 0.060 0.000 2.117 101 D HA 0.088 4.728 4.640 -0.000 0.000 0.197 101 D C 2.097 178.476 176.300 0.131 0.000 0.987 101 D CA 0.965 55.020 54.000 0.092 0.000 0.829 101 D CB -0.443 40.409 40.800 0.086 0.000 0.961 101 D HN 0.396 nan 8.370 nan 0.000 0.460 105 F N 2.881 122.872 119.950 0.069 0.000 2.060 105 F HA 0.068 4.595 4.527 -0.000 0.000 0.295 105 F C 1.676 177.469 175.800 -0.012 0.000 1.120 105 F CA 1.631 59.651 58.000 0.033 0.000 1.205 105 F CB 0.003 39.066 39.000 0.105 0.000 0.986 105 F HN 0.018 nan 8.300 nan 0.000 0.470 106 L N 0.157 121.570 121.223 0.317 0.000 2.265 106 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 106 L C 2.543 179.422 176.870 0.014 0.000 1.117 106 L CA 0.881 55.814 54.840 0.156 0.000 0.782 106 L CB -1.069 41.172 42.059 0.303 0.000 0.914 106 L HN 0.297 nan 8.230 nan 0.000 0.441 107 A N -0.850 121.983 122.820 0.021 0.000 2.119 107 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 107 A C 2.165 179.709 177.584 -0.067 0.000 1.152 107 A CA 0.904 52.936 52.037 -0.009 0.000 0.708 107 A CB -0.051 18.959 19.000 0.017 0.000 0.805 107 A HN 0.484 nan 8.150 nan 0.000 0.460 108 Q N -1.119 118.596 119.800 -0.142 0.000 2.387 108 Q HA 0.175 4.515 4.340 -0.000 0.000 0.208 108 Q C -0.330 175.516 176.000 -0.257 0.000 0.935 108 Q CA 0.479 56.171 55.803 -0.185 0.000 0.891 108 Q CB 0.530 29.140 28.738 -0.214 0.000 1.007 108 Q HN 0.322 nan 8.270 nan 0.000 0.548 109 V N 4.798 124.445 119.914 -0.444 0.000 2.270 109 V HA 0.220 4.340 4.120 -0.000 0.000 0.263 109 V C -2.205 173.757 176.094 -0.219 0.000 1.066 109 V CA -1.667 60.367 62.300 -0.442 0.000 0.857 109 V CB 0.291 31.536 31.823 -0.964 0.000 1.099 109 V HN 0.142 nan 8.190 nan 0.000 0.476 110 P HA 0.153 nan 4.420 nan 0.000 0.266 110 P C -0.489 176.755 177.300 -0.093 0.000 1.195 110 P CA 0.154 63.202 63.100 -0.087 0.000 0.768 110 P CB 1.174 32.827 31.700 -0.079 0.000 0.838 111 A N 3.049 125.720 122.820 -0.249 0.000 2.409 111 A HA 0.288 4.607 4.320 -0.000 0.000 0.300 111 A C 0.393 177.454 177.584 -0.873 0.000 1.273 111 A CA -0.595 50.975 52.037 -0.777 0.000 0.774 111 A CB 0.252 18.725 19.000 -0.879 0.000 1.144 111 A HN 0.498 nan 8.150 nan 0.000 0.472 112 E N 1.736 121.529 120.200 -0.677 0.000 2.330 112 E HA 0.291 4.641 4.350 -0.000 0.000 0.210 112 E C -0.789 175.675 176.600 -0.227 0.000 1.256 112 E CA 0.170 56.373 56.400 -0.328 0.000 1.346 112 E CB -0.474 29.153 29.700 -0.121 0.000 1.308 112 E HN 0.662 nan 8.360 nan 0.000 0.441 113 F N -3.898 115.976 119.950 -0.128 0.000 2.745 113 F HA 0.427 4.954 4.527 -0.000 0.000 0.316 113 F C -0.052 175.680 175.800 -0.114 0.000 1.155 113 F CA -1.690 56.222 58.000 -0.148 0.000 0.937 113 F CB 0.432 39.298 39.000 -0.224 0.000 1.361 113 F HN -0.412 nan 8.300 nan 0.000 0.472 114 T N 1.871 116.527 114.554 0.170 0.000 2.902 114 T HA 0.480 4.830 4.350 -0.000 0.000 0.301 114 T C -0.344 174.441 174.700 0.142 0.000 1.012 114 T CA -0.077 62.080 62.100 0.096 0.000 1.151 114 T CB 0.564 69.463 68.868 0.050 0.000 0.946 114 T HN 0.523 nan 8.240 nan 0.000 0.542 115 V N 2.289 122.244 119.914 0.067 0.000 2.604 115 V HA 0.808 4.928 4.120 -0.000 0.000 0.305 115 V C 0.025 176.041 176.094 -0.129 0.000 1.043 115 V CA -0.929 61.380 62.300 0.014 0.000 0.888 115 V CB 1.746 33.572 31.823 0.006 0.000 0.995 115 V HN 1.093 nan 8.190 nan 0.000 0.429 116 A N 3.851 126.523 122.820 -0.247 0.000 2.423 116 A HA 0.977 5.297 4.320 -0.000 0.000 0.304 116 A C -1.476 175.786 177.584 -0.538 0.000 1.104 116 A CA -0.462 51.430 52.037 -0.242 0.000 0.757 116 A CB 1.421 20.391 19.000 -0.051 0.000 1.313 116 A HN 0.606 nan 8.150 nan 0.000 0.423 117 F N 0.603 120.554 119.950 0.001 0.000 2.507 117 F HA 0.507 5.034 4.527 0.000 0.000 0.325 117 F C 0.045 175.804 175.800 -0.068 0.000 1.116 117 F CA -0.285 57.681 58.000 -0.056 0.000 0.930 117 F CB 2.359 41.342 39.000 -0.029 0.000 1.146 117 F HN 0.510 nan 8.300 nan 0.000 0.447 118 D N 4.465 124.886 120.400 0.035 0.000 2.772 118 D HA 0.235 4.875 4.640 -0.000 0.000 0.326 118 D C -1.763 174.542 176.300 0.008 0.000 1.207 118 D CA -2.145 51.857 54.000 0.003 0.000 0.777 118 D CB 0.772 41.533 40.800 -0.065 0.000 1.169 118 D HN 0.086 nan 8.370 nan 0.000 0.506 119 P HA -0.199 nan 4.420 nan 0.000 0.216 119 P C 1.011 178.325 177.300 0.023 0.000 1.150 119 P CA 0.950 64.067 63.100 0.027 0.000 0.843 119 P CB 0.415 32.133 31.700 0.029 0.000 0.787 120 K N -1.177 119.234 120.400 0.019 0.000 2.362 120 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 120 K C 1.314 177.919 176.600 0.009 0.000 1.046 120 K CA 0.750 57.046 56.287 0.015 0.000 0.952 120 K CB -0.595 31.915 32.500 0.016 0.000 0.753 120 K HN 0.214 nan 8.250 nan 0.000 0.466 121 G N 2.142 110.944 108.800 0.004 0.000 2.225 121 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 121 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 121 G C 0.440 175.330 174.900 -0.015 0.000 1.060 121 G CA 0.586 45.681 45.100 -0.009 0.000 0.833 121 G HN 0.408 nan 8.290 nan 0.000 0.498 122 Q N -0.580 119.216 119.800 -0.006 0.000 2.046 122 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 122 Q C 2.952 178.961 176.000 0.016 0.000 0.975 122 Q CA 2.237 58.046 55.803 0.010 0.000 0.836 122 Q CB -0.287 28.467 28.738 0.027 0.000 0.896 122 Q HN 0.793 nan 8.270 nan 0.000 0.428 123 T N -0.701 113.846 114.554 -0.011 0.000 2.821 123 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 123 T C -0.976 173.710 174.700 -0.023 0.000 1.046 123 T CA 0.821 62.931 62.100 0.016 0.000 1.139 123 T CB -1.373 67.385 68.868 -0.183 0.000 0.871 123 T HN 0.147 nan 8.240 nan 0.000 0.454 124 P HA -0.053 nan 4.420 nan 0.000 0.222 124 P C 1.561 178.764 177.300 -0.160 0.000 1.147 124 P CA 0.993 63.823 63.100 -0.450 0.000 0.790 124 P CB -0.083 31.376 31.700 -0.402 0.000 0.780 125 R N 0.181 120.646 120.500 -0.059 0.000 2.093 125 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 125 R C 2.497 178.809 176.300 0.019 0.000 1.101 125 R CA 0.753 56.844 56.100 -0.016 0.000 0.979 125 R CB -0.667 29.630 30.300 -0.005 0.000 0.877 125 R HN 0.121 nan 8.270 nan 0.000 0.441 126 L N -0.497 120.767 121.223 0.068 0.000 2.141 126 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 126 L C 1.351 178.219 176.870 -0.003 0.000 1.094 126 L CA 0.987 55.866 54.840 0.065 0.000 0.763 126 L CB -0.207 41.942 42.059 0.149 0.000 0.908 126 L HN 0.241 nan 8.230 nan 0.000 0.437 127 Y N 0.115 120.353 120.300 -0.103 0.000 2.466 127 Y HA 0.227 4.777 4.550 -0.000 0.000 0.272 127 Y C 1.684 177.593 175.900 0.016 0.000 1.169 127 Y CA 0.026 58.049 58.100 -0.129 0.000 1.285 127 Y CB -0.205 38.076 38.460 -0.299 0.000 1.078 127 Y HN 0.224 nan 8.280 nan 0.000 0.523 128 G N 0.911 109.764 108.800 0.088 0.000 2.323 128 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 128 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 128 G C -0.051 174.901 174.900 0.087 0.000 1.040 128 G CA 0.243 45.387 45.100 0.072 0.000 0.942 128 G HN 0.125 nan 8.290 nan 0.000 0.506 129 V N -0.349 119.575 119.914 0.017 0.000 2.540 129 V HA 0.138 4.258 4.120 -0.000 0.000 0.297 129 V C 1.437 177.516 176.094 -0.026 0.000 1.024 129 V CA 1.278 63.555 62.300 -0.038 0.000 1.105 129 V CB 1.220 32.888 31.823 -0.259 0.000 0.938 129 V HN 0.550 nan 8.190 nan 0.000 0.482 130 K N 3.000 123.394 120.400 -0.010 0.000 2.373 130 K HA 0.398 4.718 4.320 -0.000 0.000 0.200 130 K C 0.678 177.276 176.600 -0.004 0.000 1.054 130 K CA 0.412 56.694 56.287 -0.008 0.000 1.065 130 K CB 1.120 33.617 32.500 -0.004 0.000 0.886 130 K HN 0.845 nan 8.250 nan 0.000 0.546 134 T N 0.693 115.336 114.554 0.148 0.000 2.881 134 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 134 T C -0.531 174.258 174.700 0.149 0.000 1.000 134 T CA -0.425 61.726 62.100 0.085 0.000 0.978 134 T CB 1.319 70.209 68.868 0.038 0.000 0.997 134 T HN 0.667 nan 8.240 nan 0.000 0.443 135 S N 1.917 117.610 115.700 -0.011 0.000 2.542 135 S HA 0.832 5.302 4.470 -0.000 0.000 0.293 135 S C -1.240 173.223 174.600 -0.227 0.000 1.089 135 S CA -0.878 57.239 58.200 -0.138 0.000 0.961 135 S CB 1.156 64.178 63.200 -0.296 0.000 1.062 135 S HN 0.484 nan 8.310 nan 0.000 0.483 136 F N 1.581 121.450 119.950 -0.135 0.000 2.434 136 F HA 0.455 4.981 4.527 -0.000 0.000 0.355 136 F C -0.422 175.369 175.800 -0.014 0.000 1.115 136 F CA -0.856 57.160 58.000 0.027 0.000 1.010 136 F CB 1.638 40.735 39.000 0.161 0.000 1.234 136 F HN 0.519 nan 8.300 nan 0.000 0.439 137 L N 5.695 127.060 121.223 0.237 0.000 2.313 137 L HA 0.532 4.872 4.340 -0.000 0.000 0.282 137 L C -0.605 176.413 176.870 0.247 0.000 1.092 137 L CA 0.093 55.105 54.840 0.286 0.000 0.831 137 L CB 0.017 42.264 42.059 0.313 0.000 1.159 137 L HN 0.434 nan 8.230 nan 0.000 0.442 138 I N 3.253 123.953 120.570 0.216 0.000 2.693 138 I HA 0.385 4.555 4.170 -0.000 0.000 0.303 138 I C -0.640 175.558 176.117 0.135 0.000 1.025 138 I CA -1.004 60.397 61.300 0.168 0.000 1.086 138 I CB 2.027 40.114 38.000 0.143 0.000 1.268 138 I HN 0.641 nan 8.210 nan 0.000 0.440 139 D N 2.502 122.963 120.400 0.102 0.000 2.332 139 D HA 0.298 4.938 4.640 -0.000 0.000 0.252 139 D C 0.714 177.051 176.300 0.062 0.000 1.050 139 D CA -0.724 53.324 54.000 0.080 0.000 0.970 139 D CB 0.817 41.655 40.800 0.063 0.000 1.141 139 D HN 0.346 nan 8.370 nan 0.000 0.485 140 R N -0.206 120.325 120.500 0.052 0.000 2.185 140 R HA -0.134 4.206 4.340 -0.000 0.000 0.247 140 R C 0.392 176.708 176.300 0.026 0.000 1.159 140 R CA 1.152 57.274 56.100 0.038 0.000 0.988 140 R CB -0.544 29.776 30.300 0.033 0.000 0.871 140 R HN 0.462 nan 8.270 nan 0.000 0.458 141 N N 0.468 119.185 118.700 0.028 0.000 2.346 141 N HA 0.038 4.778 4.740 -0.000 0.000 0.225 141 N C 0.262 175.785 175.510 0.021 0.000 1.144 141 N CA 0.605 53.667 53.050 0.020 0.000 0.837 141 N CB 0.766 39.265 38.487 0.020 0.000 1.069 141 N HN 0.275 nan 8.380 nan 0.000 0.487 142 G N 1.394 110.210 108.800 0.027 0.000 2.410 142 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.286 142 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.286 142 G C 0.956 175.876 174.900 0.033 0.000 0.884 142 G CA 0.722 45.840 45.100 0.030 0.000 1.130 142 G HN 0.399 nan 8.290 nan 0.000 0.492 143 K N -1.335 119.093 120.400 0.047 0.000 2.350 143 K HA 0.418 4.738 4.320 -0.000 0.000 0.196 143 K C 0.465 177.106 176.600 0.069 0.000 1.084 143 K CA 0.514 56.827 56.287 0.043 0.000 0.967 143 K CB 1.088 33.610 32.500 0.037 0.000 0.950 143 K HN 0.577 nan 8.250 nan 0.000 0.512 144 V N 1.909 121.889 119.914 0.110 0.000 3.006 144 V HA -0.165 3.955 4.120 -0.000 0.000 0.437 144 V C -0.211 175.971 176.094 0.146 0.000 0.682 144 V CA -0.182 62.220 62.300 0.170 0.000 1.970 144 V CB -0.266 31.665 31.823 0.180 0.000 2.459 144 V HN 0.134 nan 8.190 nan 0.000 0.488 145 L N 3.275 124.593 121.223 0.158 0.000 2.717 145 L HA 0.554 4.894 4.340 -0.000 0.000 0.239 145 L C 0.083 177.029 176.870 0.127 0.000 1.086 145 L CA 0.973 55.885 54.840 0.120 0.000 0.897 145 L CB 0.881 43.003 42.059 0.105 0.000 1.214 145 L HN 0.725 nan 8.230 nan 0.000 0.508 146 L N -0.224 121.098 121.223 0.166 0.000 2.556 146 L HA 0.472 4.812 4.340 -0.000 0.000 0.257 146 L C -1.172 175.765 176.870 0.111 0.000 0.955 146 L CA -0.213 54.710 54.840 0.138 0.000 0.850 146 L CB 2.093 44.230 42.059 0.130 0.000 1.398 146 L HN 0.097 nan 8.230 nan 0.000 0.412 147 Q N 2.623 122.422 119.800 -0.002 0.000 2.337 147 Q HA 0.432 4.772 4.340 -0.000 0.000 0.264 147 Q C -1.844 174.082 176.000 -0.124 0.000 1.007 147 Q CA -0.554 55.078 55.803 -0.285 0.000 0.727 147 Q CB 0.835 29.412 28.738 -0.267 0.000 1.256 147 Q HN 0.839 nan 8.270 nan 0.000 0.467 148 H N 2.650 121.599 119.070 -0.202 0.000 2.481 148 H HA 0.585 5.141 4.556 0.000 0.000 0.333 148 H C -1.383 173.913 175.328 -0.053 0.000 1.066 148 H CA -0.544 55.465 56.048 -0.066 0.000 1.209 148 H CB 1.188 30.976 29.762 0.043 0.000 1.445 148 H HN 0.368 nan 8.280 nan 0.000 0.488 149 V N 4.633 124.204 119.914 -0.571 0.000 2.483 149 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 149 V C 0.888 176.717 176.094 -0.442 0.000 1.035 149 V CA -0.099 61.978 62.300 -0.371 0.000 0.896 149 V CB 0.793 32.495 31.823 -0.202 0.000 0.986 149 V HN 1.217 nan 8.190 nan 0.000 0.447 150 G N 2.716 111.430 108.800 -0.144 0.000 2.795 150 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.664 150 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.664 150 G C -1.209 173.809 174.900 0.196 0.000 1.381 150 G CA -0.140 44.963 45.100 0.005 0.000 0.853 150 G HN 1.391 nan 8.290 nan 0.000 0.545 151 F N 0.571 120.553 119.950 0.053 0.000 2.787 151 F HA 0.770 5.297 4.527 -0.000 0.000 0.340 151 F C 0.218 176.037 175.800 0.032 0.000 1.232 151 F CA 0.624 58.671 58.000 0.078 0.000 1.051 151 F CB 1.089 40.143 39.000 0.090 0.000 1.330 151 F HN 1.353 nan 8.300 nan 0.000 0.522 152 R N 4.677 124.910 120.500 -0.445 0.000 2.744 152 R HA 0.675 5.015 4.340 -0.000 0.000 0.279 152 R C -2.662 173.318 176.300 -0.534 0.000 0.977 152 R CA -1.842 54.062 56.100 -0.326 0.000 0.906 152 R CB 0.500 30.705 30.300 -0.158 0.000 1.197 152 R HN 0.368 nan 8.270 nan 0.000 0.463 153 P HA -0.279 nan 4.420 nan 0.000 0.219 153 P C 1.160 178.274 177.300 -0.310 0.000 1.153 153 P CA 2.478 65.397 63.100 -0.302 0.000 0.865 153 P CB 0.246 31.864 31.700 -0.137 0.000 0.788 154 A N -1.312 121.360 122.820 -0.247 0.000 2.239 154 A HA -0.118 4.202 4.320 -0.000 0.000 0.209 154 A C 1.605 179.044 177.584 -0.242 0.000 1.171 154 A CA 1.235 53.157 52.037 -0.193 0.000 0.768 154 A CB -0.786 18.140 19.000 -0.124 0.000 0.790 154 A HN 0.125 nan 8.150 nan 0.000 0.478 155 D N -0.012 120.146 120.400 -0.403 0.000 2.262 155 D HA -0.029 4.611 4.640 -0.000 0.000 0.212 155 D C 1.632 177.633 176.300 -0.499 0.000 0.964 155 D CA 0.661 54.396 54.000 -0.440 0.000 0.875 155 D CB -0.193 40.281 40.800 -0.543 0.000 0.996 155 D HN 0.409 nan 8.370 nan 0.000 0.497 156 K N 1.268 121.267 120.400 -0.668 0.000 2.052 156 K HA -0.255 4.065 4.320 -0.000 0.000 0.215 156 K C 2.027 178.555 176.600 -0.120 0.000 1.053 156 K CA 1.404 57.338 56.287 -0.588 0.000 0.934 156 K CB -0.211 31.990 32.500 -0.499 0.000 0.717 156 K HN 0.219 nan 8.250 nan 0.000 0.450 157 E N 0.566 120.709 120.200 -0.094 0.000 2.023 157 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 157 E C 2.121 178.706 176.600 -0.026 0.000 1.003 157 E CA 1.341 57.731 56.400 -0.016 0.000 0.809 157 E CB -0.122 29.558 29.700 -0.033 0.000 0.755 157 E HN 0.350 nan 8.360 nan 0.000 0.449 158 A N 1.087 123.861 122.820 -0.076 0.000 1.883 158 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 158 A C 2.285 179.831 177.584 -0.063 0.000 1.186 158 A CA 1.470 53.465 52.037 -0.071 0.000 0.624 158 A CB -0.811 18.134 19.000 -0.091 0.000 0.822 158 A HN 0.338 nan 8.150 nan 0.000 0.444 159 L N -1.052 120.115 121.223 -0.094 0.000 2.012 159 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 159 L C 2.719 179.638 176.870 0.081 0.000 1.073 159 L CA 1.964 56.795 54.840 -0.015 0.000 0.748 159 L CB -0.507 41.517 42.059 -0.058 0.000 0.891 159 L HN 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176.117 -0.503 0.000 1.084 163 I CA 0.421 61.485 61.300 -0.394 0.000 1.365 163 I CB -0.255 37.327 38.000 -0.696 0.000 1.064 163 I HN 0.162 nan 8.210 nan 0.000 0.410 164 L N 1.357 122.265 121.223 -0.525 0.000 2.042 164 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 164 L C 2.577 179.316 176.870 -0.217 0.000 1.076 164 L CA 2.210 56.793 54.840 -0.428 0.000 0.749 164 L CB -0.858 41.054 42.059 -0.245 0.000 0.893 164 L HN 0.218 nan 8.230 nan 0.000 0.432 165 A N -0.706 122.024 122.820 -0.150 0.000 1.940 165 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 165 A C 2.380 179.921 177.584 -0.070 0.000 1.176 165 A CA 1.767 53.755 52.037 -0.082 0.000 0.631 165 A CB -1.117 17.851 19.000 -0.054 0.000 0.814 165 A HN 0.554 nan 8.150 nan 0.000 0.446 166 A N -1.250 121.517 122.820 -0.088 0.000 2.121 166 A HA 0.343 4.663 4.320 -0.000 0.000 0.218 166 A C 1.096 178.651 177.584 -0.049 0.000 1.154 166 A CA 0.579 52.588 52.037 -0.046 0.000 0.679 166 A CB -0.317 18.669 19.000 -0.023 0.000 0.795 166 A HN 0.453 nan 8.150 nan 0.000 0.458 167 L N 0.000 121.163 121.223 -0.100 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 167 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502