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 2qm9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MCDAFVGTWK LVSSENFDDY MKEVGVGFAT RKVAGMAKPN MIISVNGDLV DATA SEQUENCE TIRSESTFKN TEISFKLGVE FDEITADDRK VKSIITLDGG ALVQVQKWDG DATA SEQUENCE KSTTIKRKRD GDKLVVECVM KGVTSTRVYE RA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.405 176.300 0.175 0.000 1.140 0 M CA 0.000 55.357 55.300 0.095 0.000 0.988 0 M CB 0.000 32.660 32.600 0.101 0.000 1.302 1 C N 1.874 121.280 119.300 0.176 0.000 2.432 1 C HA -0.098 4.362 4.460 0.001 0.000 0.280 1 C C 1.722 176.871 174.990 0.266 0.000 1.353 1 C CA 1.330 60.504 59.018 0.260 0.000 1.766 1 C CB -0.918 26.903 27.740 0.135 0.000 1.924 1 C HN 0.504 nan 8.230 nan 0.000 0.509 2 D N 1.013 121.497 120.400 0.140 0.000 2.310 2 D HA -0.040 4.600 4.640 0.001 0.000 0.212 2 D C 2.125 178.463 176.300 0.063 0.000 0.965 2 D CA 1.107 55.164 54.000 0.096 0.000 0.879 2 D CB -0.360 40.469 40.800 0.049 0.000 0.921 2 D HN 0.513 nan 8.370 nan 0.000 0.510 3 A N -0.287 122.521 122.820 -0.020 0.000 2.076 3 A HA -0.146 4.174 4.320 0.001 0.000 0.220 3 A C 1.540 178.951 177.584 -0.288 0.000 1.160 3 A CA 0.979 52.873 52.037 -0.238 0.000 0.653 3 A CB -0.573 18.128 19.000 -0.499 0.000 0.801 3 A HN 0.204 nan 8.150 nan 0.000 0.455 4 F N -1.394 118.657 119.950 0.168 0.000 2.694 4 F HA 0.216 4.744 4.527 0.001 0.000 0.292 4 F C 0.802 176.811 175.800 0.347 0.000 1.121 4 F CA -0.312 57.809 58.000 0.202 0.000 1.352 4 F CB 0.042 39.074 39.000 0.053 0.000 1.107 4 F HN -0.186 nan 8.300 nan 0.000 0.597 5 V N 1.160 121.290 119.914 0.361 0.000 2.585 5 V HA 0.525 4.645 4.120 0.001 0.000 0.296 5 V C 0.613 176.823 176.094 0.192 0.000 1.035 5 V CA 0.662 63.108 62.300 0.243 0.000 1.084 5 V CB 0.200 32.097 31.823 0.124 0.000 0.953 5 V HN 0.484 nan 8.190 nan 0.000 0.483 6 G N 3.988 112.875 108.800 0.144 0.000 2.369 6 G HA2 0.169 4.130 3.960 0.001 0.000 0.295 6 G HA3 0.169 4.130 3.960 0.001 0.000 0.295 6 G C -0.732 174.117 174.900 -0.085 0.000 1.298 6 G CA -0.519 44.535 45.100 -0.076 0.000 0.940 6 G HN 0.613 nan 8.290 nan 0.000 0.536 7 T N 0.564 114.969 114.554 -0.249 0.000 2.795 7 T HA 0.601 4.951 4.350 0.001 0.000 0.282 7 T C -1.088 173.428 174.700 -0.306 0.000 0.980 7 T CA 0.209 62.230 62.100 -0.131 0.000 1.012 7 T CB 0.857 69.680 68.868 -0.075 0.000 0.936 7 T HN 0.466 nan 8.240 nan 0.000 0.457 8 W N 3.011 124.339 121.300 0.047 0.000 2.739 8 W HA 0.482 5.142 4.660 -0.000 0.000 0.331 8 W C -0.097 176.547 176.519 0.208 0.000 1.049 8 W CA -1.120 56.288 57.345 0.105 0.000 1.234 8 W CB 1.282 30.771 29.460 0.048 0.000 1.404 8 W HN 0.517 nan 8.180 nan 0.000 0.477 9 K N 2.450 123.093 120.400 0.406 0.000 2.182 9 K HA 0.735 5.056 4.320 0.001 0.000 0.262 9 K C -0.716 176.012 176.600 0.212 0.000 0.957 9 K CA -1.052 55.412 56.287 0.295 0.000 0.842 9 K CB 2.142 34.723 32.500 0.135 0.000 1.099 9 K HN 0.473 nan 8.250 nan 0.000 0.438 10 L N 2.917 124.131 121.223 -0.016 0.000 2.483 10 L HA 0.002 4.342 4.340 0.001 0.000 0.276 10 L C 0.276 177.005 176.870 -0.236 0.000 1.213 10 L CA 0.548 55.099 54.840 -0.481 0.000 0.843 10 L CB 1.234 42.992 42.059 -0.501 0.000 1.107 10 L HN 0.768 nan 8.230 nan 0.000 0.487 11 V N 1.784 121.537 119.914 -0.268 0.000 3.294 11 V HA 0.300 4.420 4.120 0.001 0.000 0.255 11 V C 0.009 176.029 176.094 -0.124 0.000 1.528 11 V CA 0.894 63.117 62.300 -0.129 0.000 1.086 11 V CB 0.950 32.740 31.823 -0.054 0.000 0.906 11 V HN 0.977 nan 8.190 nan 0.000 0.433 12 S N -1.059 114.536 115.700 -0.174 0.000 2.588 12 S HA 0.714 5.184 4.470 0.001 0.000 0.269 12 S C -0.944 173.552 174.600 -0.173 0.000 1.157 12 S CA 0.026 58.147 58.200 -0.133 0.000 0.824 12 S CB 2.092 65.243 63.200 -0.082 0.000 1.126 12 S HN 0.297 nan 8.310 nan 0.000 0.464 13 S N 0.441 116.065 115.700 -0.125 0.000 2.603 13 S HA 0.557 5.027 4.470 0.001 0.000 0.274 13 S C -1.960 172.613 174.600 -0.044 0.000 1.168 13 S CA -0.451 57.672 58.200 -0.129 0.000 0.963 13 S CB 1.167 64.265 63.200 -0.170 0.000 1.078 13 S HN 0.747 nan 8.310 nan 0.000 0.477 14 E N 2.891 123.081 120.200 -0.016 0.000 2.246 14 E HA 0.447 4.798 4.350 0.001 0.000 0.266 14 E C -0.395 176.246 176.600 0.068 0.000 0.880 14 E CA -0.918 55.494 56.400 0.020 0.000 0.762 14 E CB 1.260 30.960 29.700 -0.000 0.000 1.180 14 E HN 0.739 nan 8.360 nan 0.000 0.416 15 N N 1.567 120.316 118.700 0.082 0.000 2.753 15 N HA -0.243 4.497 4.740 0.001 0.000 0.251 15 N C 0.409 176.027 175.510 0.181 0.000 1.097 15 N CA 0.615 53.725 53.050 0.101 0.000 0.786 15 N CB -0.989 37.544 38.487 0.076 0.000 1.137 15 N HN 0.488 nan 8.380 nan 0.000 0.566 16 F N 1.645 121.609 119.950 0.022 0.000 2.259 16 F HA -0.050 4.477 4.527 0.000 0.000 0.298 16 F C 2.137 177.985 175.800 0.079 0.000 1.088 16 F CA 1.641 59.676 58.000 0.059 0.000 1.358 16 F CB -0.165 38.841 39.000 0.011 0.000 1.040 16 F HN 0.045 nan 8.300 nan 0.000 0.505 17 D N -0.039 120.344 120.400 -0.030 0.000 2.078 17 D HA -0.202 4.438 4.640 0.001 0.000 0.193 17 D C 1.858 178.082 176.300 -0.127 0.000 0.990 17 D CA 1.874 55.777 54.000 -0.162 0.000 0.827 17 D CB -0.204 40.537 40.800 -0.099 0.000 0.975 17 D HN 0.182 nan 8.370 nan 0.000 0.451 18 D N -0.889 119.495 120.400 -0.027 0.000 2.190 18 D HA -0.209 4.431 4.640 0.001 0.000 0.200 18 D C 1.761 178.067 176.300 0.010 0.000 0.992 18 D CA 0.798 54.796 54.000 -0.003 0.000 0.854 18 D CB -0.361 40.461 40.800 0.037 0.000 0.936 18 D HN 0.406 nan 8.370 nan 0.000 0.462 19 Y N 1.010 121.261 120.300 -0.082 0.000 2.184 19 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 19 Y C 2.406 178.233 175.900 -0.122 0.000 1.129 19 Y CA 1.251 59.314 58.100 -0.062 0.000 1.144 19 Y CB -0.346 38.115 38.460 0.002 0.000 0.995 19 Y HN -0.180 nan 8.280 nan 0.000 0.513 20 M N 0.570 119.933 119.600 -0.395 0.000 2.202 20 M HA -0.207 4.273 4.480 0.001 0.000 0.262 20 M C 2.409 178.516 176.300 -0.321 0.000 1.063 20 M CA 2.198 57.211 55.300 -0.478 0.000 1.097 20 M CB -0.493 31.802 32.600 -0.509 0.000 1.382 20 M HN 0.358 nan 8.290 nan 0.000 0.413 21 K N 0.367 120.631 120.400 -0.227 0.000 2.026 21 K HA -0.150 4.171 4.320 0.001 0.000 0.208 21 K C 1.673 178.204 176.600 -0.115 0.000 1.048 21 K CA 1.552 57.757 56.287 -0.137 0.000 0.929 21 K CB -1.026 31.422 32.500 -0.088 0.000 0.713 21 K HN 0.349 nan 8.250 nan 0.000 0.439 22 E N 0.500 120.623 120.200 -0.130 0.000 2.118 22 E HA -0.104 4.246 4.350 0.001 0.000 0.195 22 E C 2.095 178.637 176.600 -0.097 0.000 0.992 22 E CA 1.362 57.704 56.400 -0.096 0.000 0.804 22 E CB -0.396 29.259 29.700 -0.076 0.000 0.741 22 E HN 0.328 nan 8.360 nan 0.000 0.458 23 V N -0.137 119.654 119.914 -0.206 0.000 2.626 23 V HA -0.122 3.998 4.120 0.001 0.000 0.252 23 V C 1.656 177.759 176.094 0.015 0.000 1.067 23 V CA 1.460 63.698 62.300 -0.103 0.000 1.081 23 V CB -0.491 31.131 31.823 -0.334 0.000 0.686 23 V HN 0.523 nan 8.190 nan 0.000 0.468 24 G N -0.530 108.243 108.800 -0.045 0.000 2.144 24 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 24 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 24 G C 0.091 174.976 174.900 -0.025 0.000 0.988 24 G CA -0.046 45.052 45.100 -0.003 0.000 0.659 24 G HN 0.407 nan 8.290 nan 0.000 0.522 25 V N 0.969 120.835 119.914 -0.080 0.000 2.740 25 V HA 0.524 4.644 4.120 0.001 0.000 0.303 25 V C 1.632 177.694 176.094 -0.053 0.000 1.054 25 V CA 0.399 62.651 62.300 -0.081 0.000 1.106 25 V CB 1.010 32.745 31.823 -0.146 0.000 0.957 25 V HN 0.747 nan 8.190 nan 0.000 0.486 26 G N 1.661 110.453 108.800 -0.013 0.000 2.599 26 G HA2 0.280 4.240 3.960 0.001 0.000 0.264 26 G HA3 0.280 4.240 3.960 0.001 0.000 0.264 26 G C 0.312 175.238 174.900 0.043 0.000 1.200 26 G CA -0.314 44.808 45.100 0.037 0.000 0.896 26 G HN 0.643 nan 8.290 nan 0.000 0.536 27 F N 1.577 121.505 119.950 -0.036 0.000 2.069 27 F HA -0.146 4.381 4.527 0.000 0.000 0.298 27 F C 2.793 178.569 175.800 -0.039 0.000 1.113 27 F CA 2.609 60.585 58.000 -0.039 0.000 1.214 27 F CB -0.120 38.864 39.000 -0.026 0.000 0.978 27 F HN 0.409 nan 8.300 nan 0.000 0.474 28 A N -0.870 122.089 122.820 0.232 0.000 1.902 28 A HA -0.194 4.127 4.320 0.001 0.000 0.217 28 A C 2.158 179.750 177.584 0.015 0.000 1.181 28 A CA 2.328 54.447 52.037 0.137 0.000 0.623 28 A CB -1.415 17.666 19.000 0.136 0.000 0.818 28 A HN 0.449 nan 8.150 nan 0.000 0.443 29 T N -0.560 113.997 114.554 0.004 0.000 2.777 29 T HA -0.114 4.236 4.350 0.001 0.000 0.266 29 T C 2.051 176.617 174.700 -0.224 0.000 1.040 29 T CA 1.310 63.383 62.100 -0.045 0.000 1.141 29 T CB -0.230 68.656 68.868 0.030 0.000 0.868 29 T HN 0.449 nan 8.240 nan 0.000 0.444 30 R N 1.092 121.450 120.500 -0.237 0.000 2.096 30 R HA -0.121 4.219 4.340 0.001 0.000 0.235 30 R C 2.501 178.607 176.300 -0.322 0.000 1.127 30 R CA 1.597 57.501 56.100 -0.328 0.000 0.968 30 R CB -0.153 29.927 30.300 -0.366 0.000 0.861 30 R HN 0.508 nan 8.270 nan 0.000 0.440 31 K N -0.331 119.890 120.400 -0.299 0.000 2.186 31 K HA 0.014 4.334 4.320 0.001 0.000 0.202 31 K C 1.771 178.280 176.600 -0.151 0.000 1.052 31 K CA 0.914 57.068 56.287 -0.222 0.000 0.965 31 K CB -0.160 32.220 32.500 -0.201 0.000 0.746 31 K HN -0.128 nan 8.250 nan 0.000 0.457 32 V N 1.631 121.450 119.914 -0.160 0.000 2.323 32 V HA -0.132 3.988 4.120 0.001 0.000 0.244 32 V C 2.619 178.555 176.094 -0.263 0.000 1.041 32 V CA 1.842 64.068 62.300 -0.123 0.000 1.025 32 V CB -0.709 31.110 31.823 -0.007 0.000 0.656 32 V HN 0.538 nan 8.190 nan 0.000 0.451 33 A N 0.657 123.109 122.820 -0.613 0.000 1.978 33 A HA -0.121 4.199 4.320 0.001 0.000 0.220 33 A C 2.343 179.850 177.584 -0.128 0.000 1.170 33 A CA 1.932 53.552 52.037 -0.695 0.000 0.636 33 A CB -1.115 17.374 19.000 -0.852 0.000 0.810 33 A HN 0.553 nan 8.150 nan 0.000 0.448 34 G N -1.314 107.440 108.800 -0.077 0.000 2.471 34 G HA2 -0.067 3.893 3.960 0.001 0.000 0.219 34 G HA3 -0.067 3.893 3.960 0.001 0.000 0.219 34 G C 1.433 176.348 174.900 0.025 0.000 1.125 34 G CA 0.945 46.083 45.100 0.063 0.000 0.775 34 G HN 0.494 nan 8.290 nan 0.000 0.548 35 M N 0.382 119.974 119.600 -0.013 0.000 2.502 35 M HA 0.313 4.794 4.480 0.001 0.000 0.243 35 M C 2.632 178.939 176.300 0.012 0.000 1.130 35 M CA 0.363 55.661 55.300 -0.002 0.000 1.055 35 M CB 0.518 33.117 32.600 -0.002 0.000 1.457 35 M HN 0.265 nan 8.290 nan 0.000 0.488 36 A N 0.708 123.542 122.820 0.024 0.000 1.897 36 A HA -0.057 4.263 4.320 0.001 0.000 0.215 36 A C 0.899 178.511 177.584 0.046 0.000 1.181 36 A CA 0.902 52.976 52.037 0.062 0.000 0.620 36 A CB -0.095 18.981 19.000 0.126 0.000 0.821 36 A HN 0.472 nan 8.150 nan 0.000 0.443 37 K N -0.788 119.619 120.400 0.011 0.000 3.898 37 K HA -0.100 4.220 4.320 0.001 0.000 0.282 37 K C -2.619 174.005 176.600 0.041 0.000 1.014 37 K CA 0.539 56.819 56.287 -0.011 0.000 0.848 37 K CB -1.808 30.684 32.500 -0.013 0.000 1.469 37 K HN 0.532 nan 8.250 nan 0.000 0.446 38 P HA 0.110 nan 4.420 nan 0.000 0.276 38 P C -0.479 176.952 177.300 0.219 0.000 1.244 38 P CA -0.300 62.889 63.100 0.149 0.000 0.801 38 P CB 0.623 32.432 31.700 0.182 0.000 1.006 39 N N 0.630 119.444 118.700 0.191 0.000 2.530 39 N HA 0.395 5.135 4.740 0.001 0.000 0.277 39 N C -0.056 175.575 175.510 0.201 0.000 1.168 39 N CA -0.359 52.822 53.050 0.219 0.000 0.979 39 N CB 0.660 39.232 38.487 0.142 0.000 1.141 39 N HN 0.444 nan 8.380 nan 0.000 0.459 40 M N 2.852 122.564 119.600 0.186 0.000 2.253 40 M HA 0.480 4.961 4.480 0.001 0.000 0.314 40 M C -1.833 174.571 176.300 0.172 0.000 1.019 40 M CA -0.582 54.755 55.300 0.061 0.000 0.932 40 M CB 0.898 33.343 32.600 -0.259 0.000 1.606 40 M HN 0.481 nan 8.290 nan 0.000 0.430 41 I N 5.955 126.602 120.570 0.130 0.000 2.436 41 I HA 0.477 4.647 4.170 0.001 0.000 0.289 41 I C -0.884 175.309 176.117 0.127 0.000 1.010 41 I CA -0.455 60.931 61.300 0.143 0.000 1.098 41 I CB 1.994 40.042 38.000 0.080 0.000 1.266 41 I HN 0.628 nan 8.210 nan 0.000 0.434 42 I N 5.394 126.067 120.570 0.173 0.000 2.465 42 I HA 0.506 4.676 4.170 0.001 0.000 0.291 42 I C -0.331 175.839 176.117 0.088 0.000 1.014 42 I CA -0.239 61.141 61.300 0.134 0.000 1.093 42 I CB 1.957 40.083 38.000 0.210 0.000 1.267 42 I HN 0.627 nan 8.210 nan 0.000 0.431 43 S N 4.770 120.482 115.700 0.020 0.000 2.627 43 S HA 0.831 5.301 4.470 0.001 0.000 0.283 43 S C -1.007 173.556 174.600 -0.061 0.000 1.127 43 S CA -0.812 57.382 58.200 -0.010 0.000 0.863 43 S CB 2.570 65.757 63.200 -0.022 0.000 1.121 43 S HN 0.274 nan 8.310 nan 0.000 0.479 44 V N 1.349 121.231 119.914 -0.053 0.000 2.623 44 V HA 0.561 4.681 4.120 0.001 0.000 0.304 44 V C -1.150 174.904 176.094 -0.066 0.000 1.054 44 V CA -0.601 61.652 62.300 -0.078 0.000 0.882 44 V CB 1.812 33.610 31.823 -0.042 0.000 1.002 44 V HN 1.016 nan 8.190 nan 0.000 0.424 45 N N 3.285 121.934 118.700 -0.085 0.000 2.576 45 N HA 0.590 5.330 4.740 0.001 0.000 0.269 45 N C 0.443 175.913 175.510 -0.067 0.000 1.058 45 N CA 0.692 53.703 53.050 -0.065 0.000 0.860 45 N CB 1.545 39.992 38.487 -0.066 0.000 1.249 45 N HN 1.052 nan 8.380 nan 0.000 0.525 46 G N 3.099 111.869 108.800 -0.049 0.000 2.591 46 G HA2 -0.393 3.568 3.960 0.001 0.000 0.298 46 G HA3 -0.393 3.568 3.960 0.001 0.000 0.298 46 G C 0.444 175.312 174.900 -0.053 0.000 1.195 46 G CA 0.759 45.834 45.100 -0.043 0.000 0.989 46 G HN 0.690 nan 8.290 nan 0.000 0.551 47 D N 0.322 120.688 120.400 -0.056 0.000 2.339 47 D HA 0.359 5.000 4.640 0.001 0.000 0.217 47 D C 0.908 177.141 176.300 -0.112 0.000 1.050 47 D CA -0.005 53.958 54.000 -0.062 0.000 0.856 47 D CB 0.179 40.956 40.800 -0.038 0.000 0.922 47 D HN 0.416 nan 8.370 nan 0.000 0.518 48 L N 1.385 122.524 121.223 -0.141 0.000 2.265 48 L HA 0.321 4.661 4.340 0.001 0.000 0.288 48 L C -0.604 176.076 176.870 -0.317 0.000 1.058 48 L CA -0.671 54.034 54.840 -0.226 0.000 0.809 48 L CB 1.587 43.542 42.059 -0.173 0.000 1.179 48 L HN -0.174 nan 8.230 nan 0.000 0.429 49 V N 3.645 123.211 119.914 -0.581 0.000 2.547 49 V HA 0.623 4.743 4.120 0.001 0.000 0.299 49 V C 0.046 175.659 176.094 -0.802 0.000 1.040 49 V CA -0.557 61.315 62.300 -0.713 0.000 0.913 49 V CB 1.931 33.148 31.823 -1.010 0.000 0.992 49 V HN 0.798 nan 8.190 nan 0.000 0.449 50 T N 5.110 119.411 114.554 -0.421 0.000 2.879 50 T HA 0.624 4.974 4.350 0.001 0.000 0.290 50 T C -0.577 174.083 174.700 -0.066 0.000 0.993 50 T CA -0.133 61.830 62.100 -0.229 0.000 0.975 50 T CB 0.990 69.776 68.868 -0.136 0.000 0.981 50 T HN 0.393 nan 8.240 nan 0.000 0.439 51 I N 3.865 124.474 120.570 0.065 0.000 2.355 51 I HA 0.425 4.596 4.170 0.001 0.000 0.288 51 I C 0.446 176.606 176.117 0.071 0.000 0.999 51 I CA -0.725 60.630 61.300 0.093 0.000 1.163 51 I CB 1.019 39.105 38.000 0.143 0.000 1.316 51 I HN 0.288 nan 8.210 nan 0.000 0.454 52 R N 3.835 124.366 120.500 0.052 0.000 2.540 52 R HA 0.637 4.977 4.340 0.001 0.000 0.287 52 R C -0.530 175.803 176.300 0.055 0.000 0.980 52 R CA -0.693 55.436 56.100 0.049 0.000 0.966 52 R CB 2.073 32.397 30.300 0.040 0.000 1.106 52 R HN 0.516 nan 8.270 nan 0.000 0.480 53 S N 1.334 117.070 115.700 0.060 0.000 2.557 53 S HA 0.303 4.773 4.470 0.001 0.000 0.291 53 S C -1.252 173.396 174.600 0.080 0.000 1.116 53 S CA -0.716 57.531 58.200 0.078 0.000 0.992 53 S CB 1.126 64.379 63.200 0.089 0.000 1.028 53 S HN 0.546 nan 8.310 nan 0.000 0.484 54 E N 2.126 122.383 120.200 0.094 0.000 2.246 54 E HA 0.623 4.973 4.350 0.001 0.000 0.266 54 E C -1.086 175.572 176.600 0.096 0.000 0.880 54 E CA -0.652 55.794 56.400 0.078 0.000 0.762 54 E CB 2.058 31.796 29.700 0.063 0.000 1.180 54 E HN 0.711 nan 8.360 nan 0.000 0.416 55 S N -0.124 115.630 115.700 0.091 0.000 2.703 55 S HA 0.225 4.695 4.470 0.001 0.000 0.273 55 S C 0.903 175.561 174.600 0.096 0.000 1.178 55 S CA -0.233 58.031 58.200 0.108 0.000 0.838 55 S CB 0.828 64.123 63.200 0.158 0.000 1.178 55 S HN 0.450 nan 8.310 nan 0.000 0.494 56 T N -0.531 114.089 114.554 0.110 0.000 2.833 56 T HA -0.057 4.294 4.350 0.001 0.000 0.269 56 T C 1.470 176.258 174.700 0.147 0.000 1.054 56 T CA 1.588 63.750 62.100 0.104 0.000 1.135 56 T CB -0.762 68.164 68.868 0.097 0.000 0.869 56 T HN 0.566 nan 8.240 nan 0.000 0.466 57 F N 2.292 122.265 119.950 0.040 0.000 2.031 57 F HA 0.323 4.851 4.527 0.001 0.000 0.295 57 F C 0.763 176.587 175.800 0.038 0.000 1.133 57 F CA 0.620 58.645 58.000 0.042 0.000 1.188 57 F CB -0.095 38.939 39.000 0.056 0.000 0.974 57 F HN 0.062 nan 8.300 nan 0.000 0.473 58 K N -0.202 120.059 120.400 -0.231 0.000 2.562 58 K HA 0.239 4.559 4.320 0.001 0.000 0.267 58 K C -1.713 174.823 176.600 -0.106 0.000 0.938 58 K CA -0.755 55.318 56.287 -0.356 0.000 0.840 58 K CB 1.185 33.238 32.500 -0.746 0.000 1.390 58 K HN -0.067 nan 8.250 nan 0.000 0.428 59 N N 1.810 120.458 118.700 -0.086 0.000 2.426 59 N HA 0.304 5.045 4.740 0.001 0.000 0.275 59 N C -0.939 174.554 175.510 -0.030 0.000 1.019 59 N CA -0.262 52.771 53.050 -0.028 0.000 0.941 59 N CB 1.744 40.221 38.487 -0.016 0.000 1.123 59 N HN 0.680 nan 8.380 nan 0.000 0.486 60 T N -1.625 112.931 114.554 0.004 0.000 2.916 60 T HA 0.651 5.001 4.350 0.001 0.000 0.292 60 T C -0.662 174.058 174.700 0.034 0.000 1.064 60 T CA -0.917 61.193 62.100 0.016 0.000 1.011 60 T CB 2.648 71.535 68.868 0.031 0.000 1.152 60 T HN 0.468 nan 8.240 nan 0.000 0.510 61 E N 1.107 121.333 120.200 0.043 0.000 2.343 61 E HA 0.480 4.831 4.350 0.001 0.000 0.286 61 E C -1.364 175.284 176.600 0.080 0.000 0.915 61 E CA -1.002 55.430 56.400 0.052 0.000 0.784 61 E CB 1.444 31.160 29.700 0.028 0.000 1.251 61 E HN 0.861 nan 8.360 nan 0.000 0.407 62 I N 0.742 121.384 120.570 0.120 0.000 2.377 62 I HA 0.630 4.800 4.170 0.001 0.000 0.293 62 I C -0.526 175.656 176.117 0.108 0.000 0.987 62 I CA -0.688 60.714 61.300 0.169 0.000 1.185 62 I CB 2.076 40.254 38.000 0.297 0.000 1.341 62 I HN 0.193 nan 8.210 nan 0.000 0.455 63 S N 6.045 121.733 115.700 -0.020 0.000 2.454 63 S HA 0.860 5.330 4.470 0.001 0.000 0.306 63 S C -0.756 173.664 174.600 -0.300 0.000 1.100 63 S CA -0.516 57.571 58.200 -0.188 0.000 1.087 63 S CB 1.152 64.266 63.200 -0.144 0.000 1.019 63 S HN 0.639 nan 8.310 nan 0.000 0.480 64 F N -0.271 119.418 119.950 -0.434 0.000 2.719 64 F HA 0.602 5.129 4.527 0.000 0.000 0.309 64 F C -1.322 174.317 175.800 -0.269 0.000 1.138 64 F CA -1.307 56.359 58.000 -0.556 0.000 0.943 64 F CB 0.978 39.347 39.000 -1.051 0.000 1.304 64 F HN 0.195 nan 8.300 nan 0.000 0.445 65 K N 2.676 123.085 120.400 0.015 0.000 2.156 65 K HA 0.536 4.856 4.320 0.001 0.000 0.271 65 K C -0.689 176.040 176.600 0.215 0.000 0.995 65 K CA -0.837 55.480 56.287 0.049 0.000 0.890 65 K CB 1.963 34.478 32.500 0.025 0.000 1.073 65 K HN 0.652 nan 8.250 nan 0.000 0.454 66 L N 1.691 123.025 121.223 0.184 0.000 2.578 66 L HA -0.097 4.243 4.340 0.001 0.000 0.279 66 L C 1.363 178.307 176.870 0.123 0.000 1.227 66 L CA 0.930 55.876 54.840 0.177 0.000 0.900 66 L CB -0.238 41.887 42.059 0.111 0.000 1.144 66 L HN 1.111 nan 8.230 nan 0.000 0.496 67 G N 2.627 111.496 108.800 0.115 0.000 2.148 67 G HA2 -0.229 3.732 3.960 0.001 0.000 0.254 67 G HA3 -0.229 3.732 3.960 0.001 0.000 0.254 67 G C -0.127 174.828 174.900 0.093 0.000 0.981 67 G CA -0.025 45.124 45.100 0.082 0.000 0.670 67 G HN 0.432 nan 8.290 nan 0.000 0.528 68 V N 0.868 120.865 119.914 0.139 0.000 2.376 68 V HA 0.411 4.532 4.120 0.001 0.000 0.287 68 V C 0.576 176.809 176.094 0.231 0.000 1.015 68 V CA -0.961 61.428 62.300 0.147 0.000 0.834 68 V CB 1.728 33.631 31.823 0.133 0.000 1.001 68 V HN 0.428 nan 8.190 nan 0.000 0.428 69 E N 4.255 124.547 120.200 0.153 0.000 2.502 69 E HA 0.217 4.567 4.350 0.001 0.000 0.261 69 E C -1.061 175.666 176.600 0.212 0.000 0.974 69 E CA 0.178 56.646 56.400 0.113 0.000 0.936 69 E CB 0.482 30.201 29.700 0.031 0.000 0.926 69 E HN 0.569 nan 8.360 nan 0.000 0.459 70 F N 1.253 121.211 119.950 0.013 0.000 2.626 70 F HA 0.444 4.971 4.527 0.000 0.000 0.311 70 F C -0.865 174.944 175.800 0.015 0.000 1.088 70 F CA -1.414 56.601 58.000 0.025 0.000 0.949 70 F CB 0.934 39.966 39.000 0.053 0.000 1.322 70 F HN 0.108 nan 8.300 nan 0.000 0.461 71 D N 1.739 122.196 120.400 0.094 0.000 2.304 71 D HA 0.245 4.885 4.640 0.001 0.000 0.250 71 D C -0.887 175.448 176.300 0.059 0.000 1.107 71 D CA 0.222 54.222 54.000 0.001 0.000 0.885 71 D CB 1.802 42.631 40.800 0.049 0.000 1.192 71 D HN 0.789 nan 8.370 nan 0.000 0.436 72 E N 1.991 122.160 120.200 -0.053 0.000 2.308 72 E HA 0.283 4.633 4.350 0.001 0.000 0.275 72 E C -1.264 175.317 176.600 -0.031 0.000 0.890 72 E CA -0.709 55.697 56.400 0.010 0.000 0.754 72 E CB 1.485 31.151 29.700 -0.057 0.000 1.207 72 E HN 0.191 nan 8.360 nan 0.000 0.426 73 I N 4.278 124.846 120.570 -0.003 0.000 2.307 73 I HA 0.136 4.306 4.170 0.001 0.000 0.289 73 I C 0.963 177.056 176.117 -0.039 0.000 1.021 73 I CA -0.389 60.889 61.300 -0.037 0.000 1.224 73 I CB 0.470 38.457 38.000 -0.022 0.000 1.376 73 I HN 0.620 nan 8.210 nan 0.000 0.470 74 T N 2.316 116.820 114.554 -0.082 0.000 2.766 74 T HA 0.357 4.707 4.350 0.001 0.000 0.295 74 T C 1.375 176.057 174.700 -0.030 0.000 1.024 74 T CA -0.023 62.040 62.100 -0.062 0.000 1.018 74 T CB 1.332 70.124 68.868 -0.127 0.000 1.002 74 T HN 0.606 nan 8.240 nan 0.000 0.532 75 A N 0.916 123.750 122.820 0.023 0.000 2.015 75 A HA -0.032 4.288 4.320 0.001 0.000 0.219 75 A C 1.928 179.561 177.584 0.082 0.000 1.163 75 A CA 1.390 53.446 52.037 0.031 0.000 0.646 75 A CB -0.743 18.346 19.000 0.148 0.000 0.806 75 A HN 0.978 nan 8.150 nan 0.000 0.448 76 D N -1.990 118.470 120.400 0.101 0.000 2.328 76 D HA 0.068 4.708 4.640 0.001 0.000 0.221 76 D C -0.336 175.957 176.300 -0.012 0.000 1.072 76 D CA 0.706 54.757 54.000 0.084 0.000 0.850 76 D CB -0.283 40.539 40.800 0.036 0.000 0.922 76 D HN 0.323 nan 8.370 nan 0.000 0.516 77 D N -0.331 120.041 120.400 -0.047 0.000 3.103 77 D HA -0.133 4.508 4.640 0.001 0.000 0.211 77 D C -0.498 175.737 176.300 -0.109 0.000 1.100 77 D CA 0.303 54.265 54.000 -0.064 0.000 0.961 77 D CB -0.962 39.819 40.800 -0.032 0.000 1.093 77 D HN 0.305 nan 8.370 nan 0.000 0.427 78 R N 1.126 121.505 120.500 -0.202 0.000 2.491 78 R HA 0.232 4.572 4.340 0.001 0.000 0.283 78 R C 0.557 176.719 176.300 -0.231 0.000 1.072 78 R CA -0.025 55.883 56.100 -0.320 0.000 1.048 78 R CB 0.741 30.607 30.300 -0.724 0.000 0.983 78 R HN 0.023 nan 8.270 nan 0.000 0.450 79 K N 3.837 124.147 120.400 -0.150 0.000 2.268 79 K HA 0.228 4.548 4.320 0.001 0.000 0.276 79 K C -0.533 176.030 176.600 -0.061 0.000 1.080 79 K CA -0.463 55.776 56.287 -0.081 0.000 0.910 79 K CB 0.748 33.233 32.500 -0.024 0.000 1.163 79 K HN 0.486 nan 8.250 nan 0.000 0.465 80 V N 0.723 120.581 119.914 -0.094 0.000 3.113 80 V HA 0.633 4.753 4.120 0.001 0.000 0.316 80 V C -1.210 174.830 176.094 -0.091 0.000 1.125 80 V CA -1.095 61.178 62.300 -0.046 0.000 1.026 80 V CB 1.900 33.654 31.823 -0.115 0.000 1.080 80 V HN 0.491 nan 8.190 nan 0.000 0.444 81 K N 1.762 122.117 120.400 -0.075 0.000 2.235 81 K HA 0.663 4.983 4.320 0.001 0.000 0.266 81 K C -0.648 175.790 176.600 -0.269 0.000 0.980 81 K CA -0.115 56.066 56.287 -0.176 0.000 0.849 81 K CB 1.556 34.004 32.500 -0.087 0.000 1.098 81 K HN 0.820 nan 8.250 nan 0.000 0.445 82 S N 2.573 117.924 115.700 -0.582 0.000 2.503 82 S HA 0.652 5.122 4.470 0.001 0.000 0.301 82 S C -0.113 174.194 174.600 -0.488 0.000 1.087 82 S CA -0.732 57.096 58.200 -0.620 0.000 1.042 82 S CB 1.045 63.676 63.200 -0.949 0.000 1.043 82 S HN 0.386 nan 8.310 nan 0.000 0.489 83 I N 3.031 123.483 120.570 -0.198 0.000 2.466 83 I HA 0.491 4.662 4.170 0.001 0.000 0.289 83 I C -1.026 175.063 176.117 -0.046 0.000 1.026 83 I CA -0.478 60.799 61.300 -0.039 0.000 1.078 83 I CB 1.622 39.612 38.000 -0.018 0.000 1.249 83 I HN 0.418 nan 8.210 nan 0.000 0.429 84 I N 5.247 125.803 120.570 -0.023 0.000 2.433 84 I HA 0.493 4.663 4.170 0.001 0.000 0.292 84 I C -0.024 176.088 176.117 -0.008 0.000 1.001 84 I CA -0.280 60.955 61.300 -0.108 0.000 1.119 84 I CB 2.221 39.974 38.000 -0.412 0.000 1.289 84 I HN 0.620 nan 8.210 nan 0.000 0.438 85 T N 3.253 117.795 114.554 -0.020 0.000 2.901 85 T HA 0.629 4.979 4.350 0.001 0.000 0.293 85 T C -0.977 173.717 174.700 -0.009 0.000 1.084 85 T CA -0.823 61.282 62.100 0.008 0.000 1.008 85 T CB 2.045 70.917 68.868 0.007 0.000 1.170 85 T HN 0.219 nan 8.240 nan 0.000 0.509 86 L N 2.170 123.401 121.223 0.013 0.000 2.287 86 L HA 0.737 5.077 4.340 0.001 0.000 0.287 86 L C -1.085 175.801 176.870 0.027 0.000 1.022 86 L CA 0.029 54.879 54.840 0.017 0.000 0.814 86 L CB 0.825 42.910 42.059 0.042 0.000 1.217 86 L HN 0.933 nan 8.230 nan 0.000 0.420 87 D N 3.557 123.975 120.400 0.029 0.000 2.354 87 D HA 0.408 5.049 4.640 0.001 0.000 0.230 87 D C 0.583 176.904 176.300 0.035 0.000 1.361 87 D CA 0.406 54.421 54.000 0.025 0.000 0.992 87 D CB 0.932 41.738 40.800 0.010 0.000 1.409 87 D HN 0.768 nan 8.370 nan 0.000 0.573 88 G N 2.289 111.112 108.800 0.039 0.000 2.179 88 G HA2 0.001 3.962 3.960 0.001 0.000 0.257 88 G HA3 0.001 3.962 3.960 0.001 0.000 0.257 88 G C 1.146 176.085 174.900 0.065 0.000 1.010 88 G CA 0.913 46.039 45.100 0.043 0.000 0.736 88 G HN 1.736 nan 8.290 nan 0.000 0.513 89 G N -2.259 106.593 108.800 0.086 0.000 2.162 89 G HA2 0.219 4.179 3.960 0.001 0.000 0.260 89 G HA3 0.219 4.179 3.960 0.001 0.000 0.260 89 G C 0.584 175.630 174.900 0.244 0.000 0.976 89 G CA 1.241 46.423 45.100 0.138 0.000 0.655 89 G HN 2.359 nan 8.290 nan 0.000 0.533 90 A N -0.213 122.706 122.820 0.166 0.000 2.337 90 A HA 0.829 5.149 4.320 0.001 0.000 0.329 90 A C 0.141 177.693 177.584 -0.052 0.000 1.146 90 A CA -0.685 51.442 52.037 0.150 0.000 0.800 90 A CB 1.039 20.089 19.000 0.084 0.000 1.220 90 A HN 0.740 nan 8.150 nan 0.000 0.472 91 L N 2.260 123.295 121.223 -0.312 0.000 2.369 91 L HA 0.338 4.679 4.340 0.001 0.000 0.279 91 L C -0.704 176.057 176.870 -0.182 0.000 1.108 91 L CA -0.302 54.346 54.840 -0.320 0.000 0.852 91 L CB 0.828 42.574 42.059 -0.522 0.000 1.169 91 L HN 0.399 nan 8.230 nan 0.000 0.452 92 V N 4.205 124.051 119.914 -0.114 0.000 2.378 92 V HA 0.296 4.417 4.120 0.001 0.000 0.288 92 V C -0.122 175.921 176.094 -0.085 0.000 1.016 92 V CA -0.542 61.712 62.300 -0.078 0.000 0.840 92 V CB 1.586 33.384 31.823 -0.041 0.000 0.994 92 V HN 0.760 nan 8.190 nan 0.000 0.431 93 Q N 4.093 123.841 119.800 -0.087 0.000 2.322 93 Q HA 0.661 5.001 4.340 0.001 0.000 0.265 93 Q C -1.662 174.307 176.000 -0.052 0.000 0.985 93 Q CA -0.470 55.275 55.803 -0.097 0.000 0.849 93 Q CB 2.121 30.788 28.738 -0.119 0.000 1.274 93 Q HN 0.569 nan 8.270 nan 0.000 0.449 94 V N 4.538 124.422 119.914 -0.050 0.000 2.398 94 V HA 0.318 4.438 4.120 0.001 0.000 0.286 94 V C -0.421 175.658 176.094 -0.024 0.000 1.026 94 V CA -0.563 61.729 62.300 -0.014 0.000 0.868 94 V CB 1.571 33.387 31.823 -0.011 0.000 0.982 94 V HN 0.829 nan 8.190 nan 0.000 0.443 95 Q N 3.800 123.628 119.800 0.047 0.000 2.282 95 Q HA 0.606 4.947 4.340 0.001 0.000 0.260 95 Q C -0.959 175.191 176.000 0.251 0.000 0.964 95 Q CA -0.648 55.201 55.803 0.078 0.000 0.880 95 Q CB 2.579 31.354 28.738 0.062 0.000 1.286 95 Q HN 0.587 nan 8.270 nan 0.000 0.445 96 K N 2.365 122.908 120.400 0.238 0.000 2.427 96 K HA 0.606 4.926 4.320 0.001 0.000 0.252 96 K C -1.723 175.107 176.600 0.383 0.000 0.931 96 K CA -0.615 55.819 56.287 0.246 0.000 0.793 96 K CB 1.693 34.229 32.500 0.059 0.000 1.211 96 K HN 0.622 nan 8.250 nan 0.000 0.426 97 W N 1.634 122.904 121.300 -0.050 0.000 3.571 97 W HA 0.298 4.959 4.660 0.000 0.000 0.294 97 W C -1.363 175.135 176.519 -0.035 0.000 1.257 97 W CA -0.752 56.568 57.345 -0.043 0.000 1.206 97 W CB 0.537 29.971 29.460 -0.043 0.000 1.325 97 W HN 0.561 nan 8.180 nan 0.000 0.546 98 D N 2.777 123.134 120.400 -0.072 0.000 2.740 98 D HA -0.179 4.461 4.640 0.001 0.000 0.231 98 D C 1.492 177.613 176.300 -0.299 0.000 1.194 98 D CA 2.662 56.566 54.000 -0.161 0.000 0.673 98 D CB -0.933 39.807 40.800 -0.099 0.000 0.995 98 D HN 1.589 nan 8.370 nan 0.000 0.411 99 G N -0.021 108.635 108.800 -0.240 0.000 2.270 99 G HA2 -0.391 3.570 3.960 0.001 0.000 0.268 99 G HA3 -0.391 3.570 3.960 0.001 0.000 0.268 99 G C 0.466 175.164 174.900 -0.337 0.000 0.982 99 G CA 1.307 46.266 45.100 -0.235 0.000 0.628 99 G HN 0.514 nan 8.290 nan 0.000 0.544 100 K N 0.309 120.345 120.400 -0.606 0.000 2.106 100 K HA 0.688 5.009 4.320 0.001 0.000 0.246 100 K C 0.201 176.389 176.600 -0.687 0.000 0.987 100 K CA 0.075 55.909 56.287 -0.755 0.000 0.904 100 K CB 1.720 33.480 32.500 -1.233 0.000 1.071 100 K HN 0.528 nan 8.250 nan 0.000 0.453 101 S N -0.480 114.973 115.700 -0.411 0.000 2.556 101 S HA 0.495 4.965 4.470 0.001 0.000 0.271 101 S C -1.068 173.582 174.600 0.083 0.000 1.135 101 S CA -0.766 57.378 58.200 -0.093 0.000 0.858 101 S CB 2.090 65.264 63.200 -0.042 0.000 1.114 101 S HN 0.525 nan 8.310 nan 0.000 0.468 102 T N 1.099 115.805 114.554 0.254 0.000 2.909 102 T HA 0.688 5.038 4.350 0.001 0.000 0.299 102 T C -1.269 173.537 174.700 0.176 0.000 1.073 102 T CA -0.250 62.005 62.100 0.259 0.000 0.999 102 T CB 1.797 70.899 68.868 0.390 0.000 1.098 102 T HN 0.765 nan 8.240 nan 0.000 0.477 103 T N 4.702 119.337 114.554 0.135 0.000 2.779 103 T HA 0.593 4.943 4.350 0.001 0.000 0.280 103 T C -0.340 174.384 174.700 0.040 0.000 0.987 103 T CA -0.376 61.763 62.100 0.066 0.000 0.966 103 T CB 0.309 69.200 68.868 0.038 0.000 0.933 103 T HN 0.494 nan 8.240 nan 0.000 0.442 104 I N 3.216 123.792 120.570 0.010 0.000 2.355 104 I HA 0.422 4.593 4.170 0.001 0.000 0.288 104 I C 0.172 176.258 176.117 -0.052 0.000 0.999 104 I CA -0.673 60.611 61.300 -0.027 0.000 1.163 104 I CB 1.377 39.367 38.000 -0.017 0.000 1.316 104 I HN 0.280 nan 8.210 nan 0.000 0.454 105 K N 6.902 127.269 120.400 -0.055 0.000 2.265 105 K HA 0.547 4.867 4.320 0.001 0.000 0.267 105 K C -0.741 175.822 176.600 -0.063 0.000 0.994 105 K CA -0.704 55.550 56.287 -0.054 0.000 0.860 105 K CB 0.979 33.460 32.500 -0.031 0.000 1.099 105 K HN 0.531 nan 8.250 nan 0.000 0.448 106 R N 3.825 124.271 120.500 -0.089 0.000 2.310 106 R HA 0.250 4.591 4.340 0.001 0.000 0.324 106 R C -0.990 175.352 176.300 0.070 0.000 0.955 106 R CA -0.745 55.309 56.100 -0.076 0.000 0.830 106 R CB 1.337 31.522 30.300 -0.192 0.000 1.154 106 R HN 0.584 nan 8.270 nan 0.000 0.458 107 K N 1.332 121.803 120.400 0.118 0.000 2.469 107 K HA 0.497 4.817 4.320 0.001 0.000 0.254 107 K C -0.623 176.014 176.600 0.061 0.000 0.939 107 K CA -1.226 55.167 56.287 0.176 0.000 0.812 107 K CB 1.887 34.437 32.500 0.083 0.000 1.301 107 K HN 0.062 nan 8.250 nan 0.000 0.433 108 R N 1.524 122.012 120.500 -0.019 0.000 2.357 108 R HA 0.283 4.623 4.340 0.001 0.000 0.296 108 R C -0.966 175.310 176.300 -0.040 0.000 1.052 108 R CA -0.351 55.681 56.100 -0.114 0.000 0.988 108 R CB 0.612 30.772 30.300 -0.232 0.000 1.025 108 R HN 0.837 nan 8.270 nan 0.000 0.469 109 D N 1.262 121.652 120.400 -0.017 0.000 2.478 109 D HA 0.304 4.944 4.640 0.001 0.000 0.240 109 D C 0.615 176.926 176.300 0.019 0.000 1.364 109 D CA 0.540 54.541 54.000 0.002 0.000 0.987 109 D CB 1.110 41.913 40.800 0.006 0.000 1.328 109 D HN 0.640 nan 8.370 nan 0.000 0.584 110 G N 4.719 113.528 108.800 0.016 0.000 2.583 110 G HA2 -0.331 3.629 3.960 0.001 0.000 0.292 110 G HA3 -0.331 3.629 3.960 0.001 0.000 0.292 110 G C 0.645 175.574 174.900 0.048 0.000 1.203 110 G CA 0.708 45.824 45.100 0.026 0.000 0.987 110 G HN 0.610 nan 8.290 nan 0.000 0.554 111 D N 1.064 121.504 120.400 0.066 0.000 2.328 111 D HA 0.182 4.823 4.640 0.001 0.000 0.226 111 D C 0.737 177.164 176.300 0.211 0.000 1.066 111 D CA 0.610 54.675 54.000 0.108 0.000 0.861 111 D CB 0.142 40.983 40.800 0.068 0.000 0.912 111 D HN 0.374 nan 8.370 nan 0.000 0.521 112 K N 0.362 120.865 120.400 0.172 0.000 2.139 112 K HA 0.469 4.789 4.320 0.001 0.000 0.243 112 K C -0.465 176.179 176.600 0.073 0.000 0.983 112 K CA -0.940 55.464 56.287 0.196 0.000 0.890 112 K CB 2.198 34.759 32.500 0.102 0.000 1.090 112 K HN 0.083 nan 8.250 nan 0.000 0.445 113 L N 1.781 122.956 121.223 -0.081 0.000 2.298 113 L HA 0.308 4.648 4.340 0.001 0.000 0.284 113 L C -1.099 175.718 176.870 -0.088 0.000 1.013 113 L CA -0.869 53.755 54.840 -0.359 0.000 0.824 113 L CB 1.376 42.761 42.059 -1.122 0.000 1.221 113 L HN 0.172 nan 8.230 nan 0.000 0.418 114 V N 5.491 125.376 119.914 -0.048 0.000 2.427 114 V HA 0.396 4.516 4.120 0.001 0.000 0.286 114 V C -0.151 175.938 176.094 -0.008 0.000 1.034 114 V CA -0.592 61.709 62.300 0.002 0.000 0.893 114 V CB 1.789 33.611 31.823 -0.002 0.000 0.982 114 V HN 0.425 nan 8.190 nan 0.000 0.452 115 V N 4.557 124.479 119.914 0.013 0.000 2.378 115 V HA 0.421 4.541 4.120 0.001 0.000 0.288 115 V C -0.195 175.872 176.094 -0.045 0.000 1.016 115 V CA -0.578 61.711 62.300 -0.018 0.000 0.840 115 V CB 1.525 33.359 31.823 0.019 0.000 0.994 115 V HN 0.939 nan 8.190 nan 0.000 0.431 116 E N 3.596 123.760 120.200 -0.060 0.000 2.102 116 E HA 0.411 4.761 4.350 0.001 0.000 0.263 116 E C -1.087 175.441 176.600 -0.119 0.000 0.894 116 E CA -0.437 55.915 56.400 -0.080 0.000 0.746 116 E CB 1.360 31.031 29.700 -0.048 0.000 1.129 116 E HN 0.688 nan 8.360 nan 0.000 0.416 117 C N 3.264 122.424 119.300 -0.233 0.000 2.330 117 C HA 0.575 5.035 4.460 0.001 0.000 0.344 117 C C 0.207 175.002 174.990 -0.325 0.000 1.273 117 C CA -0.792 58.003 59.018 -0.373 0.000 1.879 117 C CB -0.038 27.186 27.740 -0.862 0.000 2.376 117 C HN 0.440 nan 8.230 nan 0.000 0.534 118 V N 4.664 124.559 119.914 -0.031 0.000 2.709 118 V HA 0.672 4.792 4.120 0.001 0.000 0.308 118 V C -0.361 175.904 176.094 0.285 0.000 1.062 118 V CA -0.451 61.920 62.300 0.118 0.000 0.901 118 V CB 1.819 33.679 31.823 0.062 0.000 1.003 118 V HN 0.945 nan 8.190 nan 0.000 0.425 119 M N 4.470 124.248 119.600 0.297 0.000 2.234 119 M HA 0.433 4.913 4.480 0.001 0.000 0.267 119 M C -0.823 175.542 176.300 0.107 0.000 1.022 119 M CA -0.500 54.916 55.300 0.194 0.000 0.993 119 M CB 1.317 34.028 32.600 0.185 0.000 1.836 119 M HN 0.664 nan 8.290 nan 0.000 0.479 120 K N 3.214 123.649 120.400 0.057 0.000 3.257 120 K HA -0.225 4.095 4.320 0.001 0.000 0.270 120 K C 0.557 177.179 176.600 0.037 0.000 0.984 120 K CA 1.078 57.381 56.287 0.027 0.000 0.739 120 K CB -2.277 30.225 32.500 0.004 0.000 1.351 120 K HN 1.335 nan 8.250 nan 0.000 0.463 121 G N -1.482 107.346 108.800 0.046 0.000 2.336 121 G HA2 -0.340 3.620 3.960 0.001 0.000 0.233 121 G HA3 -0.340 3.620 3.960 0.001 0.000 0.233 121 G C 0.183 175.119 174.900 0.059 0.000 1.053 121 G CA -0.036 45.089 45.100 0.042 0.000 0.625 121 G HN 0.291 nan 8.290 nan 0.000 0.511 122 V N 2.832 122.797 119.914 0.087 0.000 2.427 122 V HA 0.521 4.641 4.120 0.001 0.000 0.268 122 V C 0.420 176.607 176.094 0.155 0.000 1.046 122 V CA 0.665 63.033 62.300 0.114 0.000 0.970 122 V CB 1.119 33.015 31.823 0.122 0.000 1.001 122 V HN 0.349 nan 8.190 nan 0.000 0.476 123 T N 4.194 118.803 114.554 0.091 0.000 2.770 123 T HA 0.324 4.674 4.350 0.001 0.000 0.283 123 T C 0.069 174.779 174.700 0.018 0.000 0.988 123 T CA -0.209 61.913 62.100 0.037 0.000 0.957 123 T CB 1.344 70.221 68.868 0.014 0.000 0.930 123 T HN 0.682 nan 8.240 nan 0.000 0.443 124 S N 2.849 118.508 115.700 -0.068 0.000 2.541 124 S HA 0.623 5.093 4.470 0.001 0.000 0.283 124 S C -0.274 174.278 174.600 -0.079 0.000 1.196 124 S CA -0.453 57.726 58.200 -0.035 0.000 1.062 124 S CB 0.609 63.825 63.200 0.026 0.000 1.009 124 S HN 0.623 nan 8.310 nan 0.000 0.502 125 T N 4.801 119.331 114.554 -0.040 0.000 2.824 125 T HA 0.556 4.906 4.350 0.001 0.000 0.282 125 T C -0.760 173.890 174.700 -0.083 0.000 0.993 125 T CA -0.610 61.456 62.100 -0.057 0.000 0.967 125 T CB 1.045 69.892 68.868 -0.035 0.000 0.960 125 T HN 0.643 nan 8.240 nan 0.000 0.441 126 R N 1.725 122.170 120.500 -0.093 0.000 2.538 126 R HA 0.665 5.005 4.340 0.001 0.000 0.292 126 R C -1.452 174.798 176.300 -0.084 0.000 1.008 126 R CA -0.666 55.343 56.100 -0.152 0.000 0.896 126 R CB 2.095 32.270 30.300 -0.208 0.000 1.187 126 R HN 0.379 nan 8.270 nan 0.000 0.440 127 V N 3.984 123.797 119.914 -0.170 0.000 2.459 127 V HA 0.482 4.602 4.120 0.001 0.000 0.295 127 V C -1.028 174.968 176.094 -0.163 0.000 1.029 127 V CA -0.797 61.466 62.300 -0.062 0.000 0.874 127 V CB 1.320 33.117 31.823 -0.042 0.000 0.985 127 V HN 0.590 nan 8.190 nan 0.000 0.438 128 Y N 2.444 122.747 120.300 0.005 0.000 2.485 128 Y HA 0.592 5.143 4.550 0.001 0.000 0.345 128 Y C 0.402 176.467 175.900 0.274 0.000 0.998 128 Y CA -0.925 57.246 58.100 0.120 0.000 1.059 128 Y CB 1.787 40.318 38.460 0.118 0.000 1.234 128 Y HN 0.766 nan 8.280 nan 0.000 0.461 129 E N 1.938 122.404 120.200 0.443 0.000 2.264 129 E HA 0.592 4.942 4.350 0.001 0.000 0.260 129 E C -0.934 175.846 176.600 0.301 0.000 0.961 129 E CA -1.204 55.432 56.400 0.395 0.000 0.834 129 E CB 1.541 31.343 29.700 0.171 0.000 1.230 129 E HN 0.553 nan 8.360 nan 0.000 0.412 130 R N 0.180 120.648 120.500 -0.053 0.000 2.694 130 R HA 0.352 4.692 4.340 0.001 0.000 0.268 130 R C -0.003 176.193 176.300 -0.173 0.000 1.061 130 R CA 0.160 56.020 56.100 -0.399 0.000 1.133 130 R CB 0.882 30.876 30.300 -0.510 0.000 1.020 130 R HN 0.642 nan 8.270 nan 0.000 0.475 131 A N 0.000 122.705 122.820 -0.192 0.000 2.254 131 A HA 0.000 4.320 4.320 0.001 0.000 0.244 131 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 131 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486