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 2w5u_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKIGIFFGTD SGNAEAIAEK ISKAIGNAEV VDVAKASKEQ FNSFTKVILV DATA SEQUENCE APTAGAGDLQ TDWEDFLGTL EASDFANKTI GLVGLGDQDT YSETFAEGIF DATA SEQUENCE HIYEKAKAGK VVGQTSTDGY HFEASKAVEG GKFVGLVIDE DNQDDLTDER DATA SEQUENCE ISKWVEQVRG SFA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 175.061 174.900 0.268 0.000 0.946 2 G CA 0.000 45.214 45.100 0.189 0.000 0.502 3 K N -0.062 120.452 120.400 0.191 0.000 2.097 3 K HA 0.218 4.537 4.320 -0.002 0.000 0.205 3 K C 0.277 177.029 176.600 0.253 0.000 1.050 3 K CA 0.729 57.133 56.287 0.195 0.000 0.938 3 K CB -0.125 32.441 32.500 0.110 0.000 0.718 3 K HN 0.323 nan 8.250 nan 0.000 0.442 4 I N 1.098 121.786 120.570 0.196 0.000 2.328 4 I HA 0.178 4.347 4.170 -0.002 0.000 0.287 4 I C 0.051 176.133 176.117 -0.058 0.000 1.012 4 I CA -0.801 60.587 61.300 0.147 0.000 1.195 4 I CB 1.696 39.858 38.000 0.270 0.000 1.350 4 I HN 0.002 nan 8.210 nan 0.000 0.464 5 G N 7.509 116.024 108.800 -0.475 0.000 2.333 5 G HA2 0.596 4.555 3.960 -0.002 0.000 0.290 5 G HA3 0.596 4.555 3.960 -0.002 0.000 0.290 5 G C -0.360 174.466 174.900 -0.123 0.000 1.150 5 G CA -0.363 44.218 45.100 -0.865 0.000 0.895 5 G HN 0.553 nan 8.290 nan 0.000 0.444 6 I N 2.592 123.123 120.570 -0.064 0.000 2.330 6 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 6 I C -0.798 175.376 176.117 0.095 0.000 1.025 6 I CA -0.511 60.877 61.300 0.147 0.000 1.197 6 I CB 0.948 39.027 38.000 0.133 0.000 1.358 6 I HN 0.212 nan 8.210 nan 0.000 0.467 7 F N 7.241 127.303 119.950 0.187 0.000 2.410 7 F HA 0.502 5.028 4.527 -0.002 0.000 0.349 7 F C 0.075 176.061 175.800 0.310 0.000 1.117 7 F CA -0.709 57.353 58.000 0.102 0.000 1.104 7 F CB 0.966 40.051 39.000 0.143 0.000 1.122 7 F HN 0.261 nan 8.300 nan 0.000 0.483 8 F N 0.420 120.458 119.950 0.146 0.000 2.593 8 F HA 0.990 5.516 4.527 -0.002 0.000 0.320 8 F C -0.440 175.368 175.800 0.013 0.000 1.060 8 F CA -1.734 56.411 58.000 0.243 0.000 0.940 8 F CB 1.515 40.578 39.000 0.105 0.000 1.268 8 F HN 0.556 nan 8.300 nan 0.000 0.475 9 G N 0.149 109.222 108.800 0.454 0.000 2.591 9 G HA2 0.557 4.516 3.960 -0.002 0.000 0.306 9 G HA3 0.557 4.516 3.960 -0.002 0.000 0.306 9 G C -1.845 173.279 174.900 0.374 0.000 1.334 9 G CA -0.871 44.353 45.100 0.208 0.000 0.981 9 G HN 0.906 nan 8.290 nan 0.000 0.491 10 T N -0.261 114.451 114.554 0.264 0.000 2.883 10 T HA 0.546 4.895 4.350 -0.002 0.000 0.301 10 T C -0.629 174.139 174.700 0.113 0.000 1.158 10 T CA -0.491 61.724 62.100 0.193 0.000 1.007 10 T CB 2.246 71.225 68.868 0.186 0.000 1.186 10 T HN 0.328 nan 8.240 nan 0.000 0.499 11 D N 0.568 121.016 120.400 0.079 0.000 2.526 11 D HA 0.257 4.896 4.640 -0.002 0.000 0.293 11 D C 1.300 177.624 176.300 0.040 0.000 1.081 11 D CA 0.284 54.316 54.000 0.055 0.000 0.924 11 D CB 0.686 41.516 40.800 0.049 0.000 1.498 11 D HN 0.390 nan 8.370 nan 0.000 0.497 12 S N -1.051 114.669 115.700 0.034 0.000 2.559 12 S HA 0.373 4.842 4.470 -0.002 0.000 0.226 12 S C 1.265 175.868 174.600 0.004 0.000 1.000 12 S CA 0.570 58.783 58.200 0.020 0.000 0.948 12 S CB 1.241 64.455 63.200 0.022 0.000 0.870 12 S HN 0.405 nan 8.310 nan 0.000 0.497 13 G N 1.942 110.740 108.800 -0.003 0.000 2.176 13 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.253 13 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.253 13 G C 0.704 175.559 174.900 -0.075 0.000 0.979 13 G CA 0.570 45.642 45.100 -0.045 0.000 0.641 13 G HN 0.540 nan 8.290 nan 0.000 0.530 14 N N 0.814 119.488 118.700 -0.043 0.000 2.043 14 N HA 0.045 4.784 4.740 -0.002 0.000 0.193 14 N C 2.722 178.182 175.510 -0.084 0.000 1.037 14 N CA 1.661 54.681 53.050 -0.050 0.000 0.851 14 N CB -0.242 38.232 38.487 -0.021 0.000 1.027 14 N HN 0.623 nan 8.380 nan 0.000 0.422 15 A N 1.136 123.918 122.820 -0.063 0.000 1.978 15 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 15 A C 2.050 179.473 177.584 -0.268 0.000 1.170 15 A CA 1.443 53.440 52.037 -0.066 0.000 0.636 15 A CB -0.557 18.491 19.000 0.080 0.000 0.810 15 A HN 0.427 nan 8.150 nan 0.000 0.448 16 E N -0.073 119.858 120.200 -0.449 0.000 2.051 16 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 16 E C 2.188 178.494 176.600 -0.490 0.000 0.991 16 E CA 1.070 56.941 56.400 -0.881 0.000 0.799 16 E CB -0.277 29.038 29.700 -0.642 0.000 0.748 16 E HN 0.528 nan 8.360 nan 0.000 0.449 17 A N 1.508 124.167 122.820 -0.268 0.000 1.865 17 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 17 A C 2.154 179.657 177.584 -0.135 0.000 1.191 17 A CA 1.436 53.375 52.037 -0.163 0.000 0.623 17 A CB -0.619 18.319 19.000 -0.104 0.000 0.826 17 A HN 0.337 nan 8.150 nan 0.000 0.444 18 I N 0.168 120.663 120.570 -0.125 0.000 2.151 18 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 18 I C 2.940 179.010 176.117 -0.078 0.000 1.080 18 I CA 1.585 62.830 61.300 -0.091 0.000 1.339 18 I CB -1.620 36.327 38.000 -0.088 0.000 1.039 18 I HN 0.385 nan 8.210 nan 0.000 0.409 19 A N -0.191 122.557 122.820 -0.119 0.000 1.933 19 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 19 A C 2.293 179.854 177.584 -0.039 0.000 1.175 19 A CA 1.444 53.451 52.037 -0.050 0.000 0.628 19 A CB -0.461 18.507 19.000 -0.053 0.000 0.814 19 A HN 0.365 nan 8.150 nan 0.000 0.444 20 E N 0.193 120.334 120.200 -0.098 0.000 2.072 20 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 20 E C 1.988 178.574 176.600 -0.024 0.000 0.985 20 E CA 1.167 57.532 56.400 -0.057 0.000 0.801 20 E CB -0.207 29.443 29.700 -0.083 0.000 0.750 20 E HN 0.653 nan 8.360 nan 0.000 0.452 21 K N 0.244 120.626 120.400 -0.030 0.000 2.032 21 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 21 K C 2.302 178.914 176.600 0.019 0.000 1.048 21 K CA 1.303 57.586 56.287 -0.007 0.000 0.927 21 K CB -0.180 32.312 32.500 -0.013 0.000 0.712 21 K HN 0.134 nan 8.250 nan 0.000 0.441 22 I N 0.326 120.915 120.570 0.031 0.000 2.252 22 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 22 I C 2.629 178.783 176.117 0.060 0.000 1.102 22 I CA 0.875 62.218 61.300 0.072 0.000 1.385 22 I CB -0.349 37.718 38.000 0.111 0.000 1.064 22 I HN 0.181 nan 8.210 nan 0.000 0.414 23 S N 1.157 116.886 115.700 0.047 0.000 2.359 23 S HA -0.252 4.217 4.470 -0.002 0.000 0.223 23 S C 2.054 176.676 174.600 0.036 0.000 1.039 23 S CA 1.695 59.922 58.200 0.044 0.000 1.042 23 S CB -0.161 63.060 63.200 0.035 0.000 0.915 23 S HN 0.335 nan 8.310 nan 0.000 0.439 24 K N 0.542 120.958 120.400 0.026 0.000 2.147 24 K HA 0.006 4.325 4.320 -0.002 0.000 0.205 24 K C 2.229 178.844 176.600 0.025 0.000 1.049 24 K CA 1.167 57.467 56.287 0.022 0.000 0.936 24 K CB -0.269 32.239 32.500 0.013 0.000 0.722 24 K HN 0.478 nan 8.250 nan 0.000 0.446 25 A N 0.593 123.432 122.820 0.031 0.000 1.984 25 A HA 0.052 4.371 4.320 -0.002 0.000 0.214 25 A C 1.910 179.511 177.584 0.028 0.000 1.173 25 A CA 0.523 52.579 52.037 0.032 0.000 0.673 25 A CB -0.030 18.997 19.000 0.044 0.000 0.830 25 A HN 0.248 nan 8.150 nan 0.000 0.453 26 I N -1.860 118.729 120.570 0.031 0.000 3.462 26 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 26 I C 1.121 177.261 176.117 0.038 0.000 1.236 26 I CA 0.956 62.269 61.300 0.022 0.000 1.418 26 I CB 0.211 38.213 38.000 0.003 0.000 1.102 26 I HN 0.476 nan 8.210 nan 0.000 0.441 27 G N 1.208 110.034 108.800 0.042 0.000 2.855 27 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.352 27 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.352 27 G C 0.272 175.209 174.900 0.062 0.000 1.415 27 G CA 0.114 45.242 45.100 0.046 0.000 0.871 27 G HN 0.667 nan 8.290 nan 0.000 0.543 28 N N -1.535 117.202 118.700 0.061 0.000 2.708 28 N HA -0.039 4.700 4.740 -0.002 0.000 0.251 28 N C 0.203 175.770 175.510 0.095 0.000 1.017 28 N CA 1.085 54.180 53.050 0.075 0.000 0.742 28 N CB -0.929 37.604 38.487 0.076 0.000 0.943 28 N HN 2.067 nan 8.380 nan 0.000 0.539 29 A N 0.792 123.661 122.820 0.083 0.000 2.386 29 A HA 0.523 4.842 4.320 -0.002 0.000 0.311 29 A C -0.449 177.174 177.584 0.065 0.000 1.068 29 A CA -0.631 51.455 52.037 0.080 0.000 0.743 29 A CB 1.602 20.646 19.000 0.074 0.000 1.258 29 A HN 0.441 nan 8.150 nan 0.000 0.429 30 E N 2.030 122.259 120.200 0.050 0.000 2.113 30 E HA 0.504 4.853 4.350 -0.002 0.000 0.273 30 E C -1.326 175.246 176.600 -0.047 0.000 0.924 30 E CA -0.464 55.960 56.400 0.039 0.000 0.764 30 E CB 1.218 31.003 29.700 0.142 0.000 1.104 30 E HN 0.402 nan 8.360 nan 0.000 0.406 31 V N 5.291 125.194 119.914 -0.017 0.000 2.488 31 V HA 0.212 4.331 4.120 -0.002 0.000 0.277 31 V C -0.127 175.904 176.094 -0.106 0.000 1.046 31 V CA -0.350 61.944 62.300 -0.010 0.000 0.986 31 V CB 1.184 33.063 31.823 0.094 0.000 0.989 31 V HN 0.492 nan 8.190 nan 0.000 0.475 32 V N 3.723 123.422 119.914 -0.358 0.000 2.735 32 V HA 0.391 4.510 4.120 -0.002 0.000 0.310 32 V C -0.514 174.993 176.094 -0.978 0.000 1.061 32 V CA -0.836 61.086 62.300 -0.631 0.000 0.913 32 V CB 2.269 33.458 31.823 -1.056 0.000 1.005 32 V HN 0.908 nan 8.190 nan 0.000 0.428 33 D N 2.742 122.550 120.400 -0.986 0.000 2.347 33 D HA 0.191 4.830 4.640 -0.002 0.000 0.235 33 D C 1.096 176.842 176.300 -0.924 0.000 1.149 33 D CA -0.273 52.896 54.000 -1.384 0.000 0.850 33 D CB 1.805 42.104 40.800 -0.834 0.000 1.061 33 D HN 0.417 nan 8.370 nan 0.000 0.487 34 V N 2.568 121.857 119.914 -1.043 0.000 3.099 34 V HA -0.150 3.969 4.120 -0.002 0.000 0.269 34 V C 1.712 177.318 176.094 -0.814 0.000 1.150 34 V CA 1.753 63.331 62.300 -1.204 0.000 1.165 34 V CB -1.185 29.573 31.823 -1.775 0.000 0.756 34 V HN 0.524 nan 8.190 nan 0.000 0.527 35 A N 1.383 123.877 122.820 -0.544 0.000 2.123 35 A HA 0.080 4.399 4.320 -0.002 0.000 0.214 35 A C 1.942 179.393 177.584 -0.221 0.000 1.152 35 A CA 1.093 52.949 52.037 -0.302 0.000 0.728 35 A CB -0.202 18.671 19.000 -0.212 0.000 0.814 35 A HN 0.817 nan 8.150 nan 0.000 0.464 36 K N -1.200 119.044 120.400 -0.260 0.000 2.592 36 K HA 0.645 4.964 4.320 -0.002 0.000 0.203 36 K C 0.234 176.752 176.600 -0.137 0.000 1.070 36 K CA 0.272 56.462 56.287 -0.161 0.000 1.062 36 K CB 0.554 32.970 32.500 -0.140 0.000 0.814 36 K HN 0.219 nan 8.250 nan 0.000 0.502 37 A N 1.280 123.993 122.820 -0.178 0.000 2.352 37 A HA 0.831 5.151 4.320 -0.002 0.000 0.299 37 A C -0.277 177.414 177.584 0.180 0.000 1.160 37 A CA -0.351 51.662 52.037 -0.040 0.000 0.933 37 A CB 1.040 19.925 19.000 -0.191 0.000 1.387 37 A HN 0.355 nan 8.150 nan 0.000 0.487 38 S N -1.778 114.166 115.700 0.406 0.000 2.636 38 S HA 0.374 4.843 4.470 -0.002 0.000 0.266 38 S C 0.470 175.250 174.600 0.301 0.000 1.147 38 S CA -0.022 58.391 58.200 0.355 0.000 0.815 38 S CB 1.026 64.321 63.200 0.158 0.000 1.119 38 S HN 0.794 nan 8.310 nan 0.000 0.470 39 K N 0.779 121.222 120.400 0.071 0.000 2.001 39 K HA -0.171 4.148 4.320 -0.002 0.000 0.214 39 K C 1.729 178.385 176.600 0.094 0.000 1.050 39 K CA 2.238 58.526 56.287 0.001 0.000 0.934 39 K CB -0.486 31.976 32.500 -0.063 0.000 0.718 39 K HN 0.710 nan 8.250 nan 0.000 0.443 40 E N 0.062 120.305 120.200 0.072 0.000 2.171 40 E HA -0.264 4.085 4.350 -0.002 0.000 0.197 40 E C 2.201 178.852 176.600 0.086 0.000 0.997 40 E CA 1.255 57.687 56.400 0.053 0.000 0.810 40 E CB -0.001 29.718 29.700 0.031 0.000 0.738 40 E HN 0.430 nan 8.360 nan 0.000 0.467 41 Q N -0.064 119.849 119.800 0.188 0.000 2.096 41 Q HA -0.141 4.198 4.340 -0.002 0.000 0.197 41 Q C 2.018 178.290 176.000 0.454 0.000 0.964 41 Q CA 0.665 56.633 55.803 0.275 0.000 0.838 41 Q CB -0.077 28.872 28.738 0.352 0.000 0.906 41 Q HN 0.224 nan 8.270 nan 0.000 0.444 42 F N 2.240 122.358 119.950 0.281 0.000 2.091 42 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 42 F C 1.490 177.347 175.800 0.096 0.000 1.103 42 F CA 1.521 59.565 58.000 0.074 0.000 1.228 42 F CB -0.179 38.693 39.000 -0.215 0.000 0.984 42 F HN 0.156 nan 8.300 nan 0.000 0.477 43 N N 0.255 118.951 118.700 -0.006 0.000 2.434 43 N HA 0.033 4.772 4.740 -0.002 0.000 0.196 43 N C 1.589 177.006 175.510 -0.156 0.000 1.183 43 N CA 0.848 53.817 53.050 -0.135 0.000 0.849 43 N CB -0.247 38.201 38.487 -0.065 0.000 0.992 43 N HN 0.464 nan 8.380 nan 0.000 0.460 44 S N 0.012 115.578 115.700 -0.223 0.000 2.603 44 S HA 0.184 4.653 4.470 -0.002 0.000 0.220 44 S C 0.427 174.677 174.600 -0.583 0.000 0.967 44 S CA 0.212 58.157 58.200 -0.424 0.000 0.920 44 S CB -0.085 nan 63.200 nan 0.000 0.773 44 S HN 0.034 nan 8.310 nan 0.000 0.529 45 F N 0.019 119.898 119.950 -0.118 0.000 2.561 45 F HA 0.428 4.954 4.527 -0.001 0.000 0.321 45 F C 1.323 177.014 175.800 -0.182 0.000 1.065 45 F CA -0.604 57.327 58.000 -0.114 0.000 0.934 45 F CB 2.151 41.108 39.000 -0.073 0.000 1.215 45 F HN -0.074 nan 8.300 nan 0.000 0.471 46 T N -2.804 111.775 114.554 0.041 0.000 3.023 46 T HA 0.295 4.644 4.350 -0.002 0.000 0.253 46 T C 0.071 174.706 174.700 -0.108 0.000 1.038 46 T CA -0.096 61.969 62.100 -0.057 0.000 0.962 46 T CB -0.154 68.674 68.868 -0.067 0.000 1.018 46 T HN 0.437 nan 8.240 nan 0.000 0.521 47 K N 2.065 122.411 120.400 -0.089 0.000 2.613 47 K HA 0.602 4.921 4.320 -0.002 0.000 0.248 47 K C -1.215 175.372 176.600 -0.023 0.000 0.959 47 K CA -0.822 55.303 56.287 -0.271 0.000 0.855 47 K CB 2.776 34.964 32.500 -0.520 0.000 1.143 47 K HN 0.219 nan 8.250 nan 0.000 0.437 48 V N 0.223 120.210 119.914 0.123 0.000 2.823 48 V HA 0.661 4.780 4.120 -0.002 0.000 0.312 48 V C -0.559 175.846 176.094 0.519 0.000 1.072 48 V CA -1.014 61.448 62.300 0.271 0.000 0.937 48 V CB 1.873 33.778 31.823 0.138 0.000 1.013 48 V HN 0.664 nan 8.190 nan 0.000 0.430 49 I N 4.503 125.344 120.570 0.451 0.000 2.389 49 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 49 I C -1.131 175.237 176.117 0.418 0.000 0.999 49 I CA -0.626 60.915 61.300 0.401 0.000 1.129 49 I CB 1.763 39.937 38.000 0.290 0.000 1.288 49 I HN 0.397 nan 8.210 nan 0.000 0.444 50 L N 8.015 129.471 121.223 0.388 0.000 2.280 50 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 50 L C -0.121 176.884 176.870 0.225 0.000 1.023 50 L CA -0.756 54.337 54.840 0.422 0.000 0.819 50 L CB 1.321 43.595 42.059 0.358 0.000 1.212 50 L HN 0.254 nan 8.230 nan 0.000 0.420 51 V N 0.828 120.946 119.914 0.341 0.000 2.417 51 V HA 1.011 5.130 4.120 -0.002 0.000 0.291 51 V C 0.010 176.255 176.094 0.251 0.000 1.024 51 V CA -0.788 61.624 62.300 0.186 0.000 0.861 51 V CB 1.322 33.261 31.823 0.193 0.000 0.985 51 V HN 0.865 nan 8.190 nan 0.000 0.436 52 A N 6.047 128.848 122.820 -0.032 0.000 2.456 52 A HA 0.911 5.230 4.320 -0.002 0.000 0.288 52 A C -2.976 174.561 177.584 -0.078 0.000 1.042 52 A CA -1.399 50.578 52.037 -0.100 0.000 0.738 52 A CB 1.900 20.454 19.000 -0.743 0.000 1.266 52 A HN 0.689 nan 8.150 nan 0.000 0.407 53 P HA 0.455 nan 4.420 nan 0.000 0.277 53 P C -0.293 176.983 177.300 -0.039 0.000 1.271 53 P CA 0.049 63.140 63.100 -0.014 0.000 0.795 53 P CB 0.768 32.492 31.700 0.040 0.000 1.101 54 T N -0.195 114.317 114.554 -0.070 0.000 2.829 54 T HA 0.634 4.983 4.350 -0.002 0.000 0.280 54 T C -0.096 174.544 174.700 -0.100 0.000 0.999 54 T CA -0.245 61.802 62.100 -0.089 0.000 0.983 54 T CB 1.330 70.110 68.868 -0.147 0.000 0.968 54 T HN 0.524 nan 8.240 nan 0.000 0.446 55 A N 1.789 124.562 122.820 -0.078 0.000 2.312 55 A HA 0.901 5.220 4.320 -0.002 0.000 0.310 55 A C 0.762 178.265 177.584 -0.134 0.000 1.139 55 A CA -0.600 51.382 52.037 -0.092 0.000 0.886 55 A CB 0.112 19.096 19.000 -0.028 0.000 1.350 55 A HN 1.032 nan 8.150 nan 0.000 0.479 56 G N -1.094 107.644 108.800 -0.104 0.000 2.093 56 G HA2 0.474 4.433 3.960 -0.002 0.000 0.250 56 G HA3 0.474 4.433 3.960 -0.002 0.000 0.250 56 G C 0.993 175.870 174.900 -0.037 0.000 1.056 56 G CA 0.995 46.052 45.100 -0.071 0.000 0.916 56 G HN 2.446 nan 8.290 nan 0.000 0.421 57 A N 1.425 124.230 122.820 -0.025 0.000 2.945 57 A HA 0.244 4.563 4.320 -0.002 0.000 0.251 57 A C 2.299 179.912 177.584 0.048 0.000 1.355 57 A CA 1.522 53.576 52.037 0.029 0.000 0.905 57 A CB -1.361 17.663 19.000 0.041 0.000 1.104 57 A HN 3.018 nan 8.150 nan 0.000 0.733 58 G N -1.705 107.102 108.800 0.011 0.000 2.159 58 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.256 58 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.256 58 G C -0.164 174.879 174.900 0.238 0.000 0.977 58 G CA 0.676 45.820 45.100 0.073 0.000 0.652 58 G HN 1.056 nan 8.290 nan 0.000 0.531 59 D N 0.048 120.511 120.400 0.105 0.000 2.382 59 D HA 0.357 4.996 4.640 -0.002 0.000 0.240 59 D C 0.934 177.259 176.300 0.041 0.000 1.146 59 D CA -0.340 53.665 54.000 0.009 0.000 0.897 59 D CB 0.825 41.589 40.800 -0.060 0.000 1.197 59 D HN 0.069 nan 8.370 nan 0.000 0.432 60 L N 2.074 123.304 121.223 0.012 0.000 2.456 60 L HA -0.019 4.320 4.340 -0.002 0.000 0.272 60 L C 0.739 177.660 176.870 0.085 0.000 1.189 60 L CA 0.366 55.252 54.840 0.076 0.000 0.846 60 L CB 0.213 42.330 42.059 0.097 0.000 1.111 60 L HN 0.325 nan 8.230 nan 0.000 0.475 61 Q N 2.367 122.241 119.800 0.123 0.000 2.304 61 Q HA -0.081 4.258 4.340 -0.002 0.000 0.301 61 Q C 0.774 176.862 176.000 0.147 0.000 1.063 61 Q CA 0.868 56.748 55.803 0.129 0.000 0.947 61 Q CB 0.805 29.645 28.738 0.171 0.000 1.201 61 Q HN 0.918 nan 8.270 nan 0.000 0.389 62 T N 4.217 118.824 114.554 0.088 0.000 2.522 62 T HA -0.261 4.088 4.350 -0.002 0.000 0.253 62 T C 0.959 175.710 174.700 0.086 0.000 1.218 62 T CA 2.122 64.264 62.100 0.069 0.000 1.155 62 T CB -0.394 68.499 68.868 0.042 0.000 0.855 62 T HN 0.679 nan 8.240 nan 0.000 0.435 63 D N -0.364 120.071 120.400 0.059 0.000 2.190 63 D HA -0.115 4.524 4.640 -0.002 0.000 0.200 63 D C 1.709 178.010 176.300 0.001 0.000 0.992 63 D CA 1.008 55.000 54.000 -0.014 0.000 0.854 63 D CB -0.450 40.289 40.800 -0.101 0.000 0.936 63 D HN 0.630 nan 8.370 nan 0.000 0.462 64 W N 1.252 122.581 121.300 0.048 0.000 2.584 64 W HA 0.000 4.660 4.660 -0.001 0.000 0.264 64 W C 2.412 178.986 176.519 0.093 0.000 1.264 64 W CA 0.192 57.595 57.345 0.097 0.000 1.306 64 W CB 0.203 29.715 29.460 0.086 0.000 1.110 64 W HN 0.001 nan 8.180 nan 0.000 0.606 65 E N 0.253 120.624 120.200 0.285 0.000 2.031 65 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 65 E C 1.674 178.352 176.600 0.130 0.000 0.994 65 E CA 1.617 58.110 56.400 0.155 0.000 0.800 65 E CB -0.139 29.606 29.700 0.075 0.000 0.752 65 E HN 0.196 nan 8.360 nan 0.000 0.447 66 D N 0.047 120.513 120.400 0.110 0.000 2.117 66 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 66 D C 1.796 178.163 176.300 0.113 0.000 0.982 66 D CA 0.685 54.733 54.000 0.080 0.000 0.828 66 D CB -0.338 40.494 40.800 0.052 0.000 0.967 66 D HN 0.089 nan 8.370 nan 0.000 0.464 67 F N 1.722 121.634 119.950 -0.063 0.000 2.046 67 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 67 F C 2.220 177.992 175.800 -0.048 0.000 1.123 67 F CA 0.784 58.703 58.000 -0.136 0.000 1.199 67 F CB -0.640 38.144 39.000 -0.360 0.000 0.972 67 F HN -0.134 nan 8.300 nan 0.000 0.474 68 L N 0.672 122.007 121.223 0.187 0.000 2.127 68 L HA -0.048 4.291 4.340 -0.002 0.000 0.211 68 L C 2.426 179.284 176.870 -0.020 0.000 1.089 68 L CA 2.035 56.940 54.840 0.109 0.000 0.757 68 L CB -1.526 40.689 42.059 0.260 0.000 0.899 68 L HN 0.242 nan 8.230 nan 0.000 0.434 69 G N -1.991 106.808 108.800 -0.002 0.000 2.448 69 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.219 69 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.219 69 G C 1.397 176.253 174.900 -0.072 0.000 1.127 69 G CA 1.107 46.192 45.100 -0.025 0.000 0.766 69 G HN 0.524 nan 8.290 nan 0.000 0.552 70 T N -1.356 113.112 114.554 -0.144 0.000 3.129 70 T HA 0.480 4.829 4.350 -0.002 0.000 0.251 70 T C 0.590 175.149 174.700 -0.235 0.000 1.117 70 T CA -0.245 61.749 62.100 -0.176 0.000 1.034 70 T CB -0.177 68.574 68.868 -0.196 0.000 0.968 70 T HN 0.090 nan 8.240 nan 0.000 0.526 71 L N 0.559 121.638 121.223 -0.240 0.000 2.354 71 L HA 0.685 5.024 4.340 -0.002 0.000 0.269 71 L C -0.143 176.711 176.870 -0.026 0.000 1.005 71 L CA -1.211 53.500 54.840 -0.216 0.000 0.819 71 L CB 2.161 43.968 42.059 -0.420 0.000 1.311 71 L HN 0.059 nan 8.230 nan 0.000 0.423 72 E N 0.234 120.443 120.200 0.015 0.000 2.259 72 E HA 0.482 4.831 4.350 -0.002 0.000 0.257 72 E C 0.435 177.173 176.600 0.229 0.000 0.998 72 E CA -0.501 55.943 56.400 0.074 0.000 0.866 72 E CB 1.632 31.347 29.700 0.025 0.000 1.220 72 E HN 0.690 nan 8.360 nan 0.000 0.415 73 A N 0.637 123.550 122.820 0.154 0.000 1.930 73 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 73 A C 2.080 179.811 177.584 0.245 0.000 1.175 73 A CA 1.888 54.034 52.037 0.182 0.000 0.627 73 A CB -0.829 18.179 19.000 0.012 0.000 0.815 73 A HN 0.551 nan 8.150 nan 0.000 0.443 74 S N 0.523 116.300 115.700 0.128 0.000 2.419 74 S HA -0.186 4.283 4.470 -0.002 0.000 0.235 74 S C 1.141 175.790 174.600 0.080 0.000 1.019 74 S CA 1.358 59.608 58.200 0.084 0.000 0.982 74 S CB -0.513 62.707 63.200 0.034 0.000 0.789 74 S HN 0.568 nan 8.310 nan 0.000 0.490 75 D N 0.581 121.021 120.400 0.066 0.000 2.350 75 D HA 0.051 4.690 4.640 -0.002 0.000 0.216 75 D C 0.720 176.927 176.300 -0.155 0.000 0.968 75 D CA 0.775 54.725 54.000 -0.085 0.000 0.894 75 D CB -0.170 40.487 40.800 -0.238 0.000 0.909 75 D HN 0.547 nan 8.370 nan 0.000 0.520 76 F N 0.162 120.174 119.950 0.103 0.000 2.727 76 F HA 0.309 4.836 4.527 -0.001 0.000 0.302 76 F C 2.274 178.093 175.800 0.032 0.000 1.107 76 F CA -0.265 57.796 58.000 0.102 0.000 1.277 76 F CB -0.296 38.758 39.000 0.091 0.000 1.079 76 F HN -0.159 nan 8.300 nan 0.000 0.594 77 A N 1.387 124.322 122.820 0.191 0.000 1.940 77 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 77 A C 1.970 179.588 177.584 0.057 0.000 1.176 77 A CA 2.019 54.116 52.037 0.100 0.000 0.631 77 A CB -0.973 18.065 19.000 0.063 0.000 0.814 77 A HN 0.508 nan 8.150 nan 0.000 0.446 78 N N -0.517 118.202 118.700 0.032 0.000 2.383 78 N HA 0.021 4.760 4.740 -0.002 0.000 0.192 78 N C -0.054 175.446 175.510 -0.017 0.000 1.141 78 N CA 0.206 53.254 53.050 -0.003 0.000 0.851 78 N CB 0.159 38.631 38.487 -0.025 0.000 0.976 78 N HN 0.426 nan 8.380 nan 0.000 0.465 79 K N 0.020 120.427 120.400 0.012 0.000 2.281 79 K HA 0.372 4.691 4.320 -0.002 0.000 0.242 79 K C -0.727 175.883 176.600 0.018 0.000 0.971 79 K CA -0.630 55.651 56.287 -0.010 0.000 0.834 79 K CB 1.784 34.267 32.500 -0.028 0.000 1.181 79 K HN -0.162 nan 8.250 nan 0.000 0.435 80 T N 2.130 116.655 114.554 -0.048 0.000 2.749 80 T HA 0.446 4.795 4.350 -0.002 0.000 0.287 80 T C -0.324 174.427 174.700 0.085 0.000 0.970 80 T CA -0.497 61.575 62.100 -0.046 0.000 0.980 80 T CB 0.178 68.882 68.868 -0.274 0.000 0.924 80 T HN 0.247 nan 8.240 nan 0.000 0.456 81 I N 2.294 123.015 120.570 0.252 0.000 2.530 81 I HA 0.655 4.824 4.170 -0.002 0.000 0.297 81 I C 0.696 177.088 176.117 0.458 0.000 1.011 81 I CA -0.399 61.132 61.300 0.384 0.000 1.107 81 I CB 2.064 40.267 38.000 0.338 0.000 1.285 81 I HN 0.705 nan 8.210 nan 0.000 0.436 82 G N 5.445 114.544 108.800 0.499 0.000 2.453 82 G HA2 0.825 4.784 3.960 -0.002 0.000 0.323 82 G HA3 0.825 4.784 3.960 -0.002 0.000 0.323 82 G C -1.329 173.795 174.900 0.374 0.000 1.198 82 G CA -0.578 44.796 45.100 0.457 0.000 0.959 82 G HN 0.447 nan 8.290 nan 0.000 0.482 83 L N 1.244 122.642 121.223 0.292 0.000 2.406 83 L HA 0.465 4.804 4.340 -0.002 0.000 0.272 83 L C -0.788 175.950 176.870 -0.219 0.000 0.980 83 L CA -0.963 53.903 54.840 0.043 0.000 0.831 83 L CB 2.464 44.536 42.059 0.023 0.000 1.253 83 L HN 0.205 nan 8.230 nan 0.000 0.406 84 V N 2.193 121.943 119.914 -0.273 0.000 2.326 84 V HA 0.569 4.688 4.120 -0.002 0.000 0.281 84 V C 0.504 176.395 176.094 -0.339 0.000 1.015 84 V CA -0.451 61.589 62.300 -0.434 0.000 0.823 84 V CB 1.536 33.096 31.823 -0.438 0.000 1.009 84 V HN 0.837 nan 8.190 nan 0.000 0.436 85 G N 4.705 113.253 108.800 -0.420 0.000 2.356 85 G HA2 0.662 4.621 3.960 -0.002 0.000 0.322 85 G HA3 0.662 4.621 3.960 -0.002 0.000 0.322 85 G C -1.139 173.519 174.900 -0.403 0.000 1.125 85 G CA -0.447 44.408 45.100 -0.408 0.000 0.885 85 G HN 0.456 nan 8.290 nan 0.000 0.467 86 L N 1.432 122.482 121.223 -0.288 0.000 2.317 86 L HA 0.873 5.212 4.340 -0.002 0.000 0.281 86 L C 0.704 177.450 176.870 -0.206 0.000 1.024 86 L CA -0.062 54.652 54.840 -0.209 0.000 0.810 86 L CB 1.920 43.916 42.059 -0.105 0.000 1.240 86 L HN 0.807 nan 8.230 nan 0.000 0.427 87 G N 0.366 109.097 108.800 -0.115 0.000 2.576 87 G HA2 0.397 4.356 3.960 -0.002 0.000 0.290 87 G HA3 0.397 4.356 3.960 -0.002 0.000 0.290 87 G C -2.022 173.092 174.900 0.357 0.000 1.442 87 G CA -0.412 44.708 45.100 0.034 0.000 0.792 87 G HN 0.352 nan 8.290 nan 0.000 0.491 88 D N 0.489 121.133 120.400 0.407 0.000 2.477 88 D HA 0.159 4.798 4.640 -0.002 0.000 0.239 88 D C 1.689 178.191 176.300 0.337 0.000 1.102 88 D CA -0.511 53.706 54.000 0.362 0.000 0.901 88 D CB 1.192 42.214 40.800 0.370 0.000 1.026 88 D HN 0.535 nan 8.370 nan 0.000 0.515 89 Q N 1.686 121.506 119.800 0.033 0.000 2.234 89 Q HA -0.187 4.152 4.340 -0.002 0.000 0.206 89 Q C 0.170 176.118 176.000 -0.088 0.000 0.980 89 Q CA 1.209 56.747 55.803 -0.442 0.000 0.869 89 Q CB 0.151 28.176 28.738 -1.188 0.000 0.912 89 Q HN 0.221 nan 8.270 nan 0.000 0.436 90 D N 0.995 121.379 120.400 -0.028 0.000 2.091 90 D HA -0.073 4.566 4.640 -0.002 0.000 0.199 90 D C 1.707 177.974 176.300 -0.055 0.000 0.980 90 D CA 1.962 55.947 54.000 -0.024 0.000 0.831 90 D CB -0.297 40.489 40.800 -0.023 0.000 0.987 90 D HN 0.247 nan 8.370 nan 0.000 0.460 91 T N -0.782 113.709 114.554 -0.105 0.000 2.942 91 T HA -0.066 4.283 4.350 -0.002 0.000 0.265 91 T C 0.109 174.487 174.700 -0.536 0.000 1.062 91 T CA 0.734 62.610 62.100 -0.373 0.000 1.139 91 T CB -0.077 68.456 68.868 -0.558 0.000 0.883 91 T HN 0.152 nan 8.240 nan 0.000 0.468 92 Y N 0.794 121.142 120.300 0.079 0.000 2.638 92 Y HA 0.503 5.053 4.550 -0.001 0.000 0.367 92 Y C 1.464 177.442 175.900 0.131 0.000 1.001 92 Y CA -0.868 57.292 58.100 0.100 0.000 1.133 92 Y CB 0.400 38.928 38.460 0.112 0.000 1.199 92 Y HN -0.053 nan 8.280 nan 0.000 0.642 93 S N 0.509 116.318 115.700 0.183 0.000 2.399 93 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 93 S C 1.737 176.494 174.600 0.263 0.000 1.022 93 S CA 1.535 59.855 58.200 0.201 0.000 0.983 93 S CB 0.106 63.377 63.200 0.117 0.000 0.803 93 S HN 0.566 nan 8.310 nan 0.000 0.480 94 E N 0.218 120.548 120.200 0.215 0.000 2.489 94 E HA 0.106 4.455 4.350 -0.002 0.000 0.193 94 E C 0.080 176.796 176.600 0.193 0.000 1.057 94 E CA 0.345 56.860 56.400 0.191 0.000 0.866 94 E CB 0.379 30.159 29.700 0.134 0.000 0.916 94 E HN 0.265 nan 8.360 nan 0.000 0.500 95 T N 1.124 115.815 114.554 0.228 0.000 3.954 95 T HA 0.118 4.467 4.350 -0.002 0.000 0.226 95 T C -0.916 173.878 174.700 0.156 0.000 1.049 95 T CA -0.500 61.691 62.100 0.152 0.000 1.481 95 T CB -0.395 68.542 68.868 0.116 0.000 0.853 95 T HN -0.039 nan 8.240 nan 0.000 0.632 96 F N 3.143 123.048 119.950 -0.075 0.000 2.471 96 F HA 0.519 5.045 4.527 -0.001 0.000 0.365 96 F C 1.033 176.665 175.800 -0.281 0.000 1.095 96 F CA -0.987 56.894 58.000 -0.198 0.000 1.174 96 F CB 0.042 38.778 39.000 -0.439 0.000 1.105 96 F HN 0.597 nan 8.300 nan 0.000 0.535 97 A N 4.383 126.805 122.820 -0.663 0.000 2.704 97 A HA -0.290 4.029 4.320 -0.002 0.000 0.299 97 A C 1.691 178.990 177.584 -0.475 0.000 1.507 97 A CA 1.434 53.035 52.037 -0.726 0.000 0.776 97 A CB -2.192 16.052 19.000 -1.260 0.000 1.027 97 A HN 0.877 nan 8.150 nan 0.000 0.475 98 E N -0.535 119.497 120.200 -0.280 0.000 2.031 98 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 98 E C 2.428 178.907 176.600 -0.201 0.000 0.994 98 E CA 0.880 57.157 56.400 -0.206 0.000 0.800 98 E CB -0.378 29.254 29.700 -0.113 0.000 0.752 98 E HN 0.947 nan 8.360 nan 0.000 0.447 99 G N 2.787 111.528 108.800 -0.099 0.000 2.869 99 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.236 99 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.236 99 G C 1.488 176.325 174.900 -0.104 0.000 1.134 99 G CA 1.333 46.447 45.100 0.023 0.000 0.748 99 G HN 0.181 nan 8.290 nan 0.000 0.644 100 I N 0.349 120.788 120.570 -0.219 0.000 2.300 100 I HA -0.157 4.012 4.170 -0.002 0.000 0.252 100 I C 2.403 178.418 176.117 -0.170 0.000 1.119 100 I CA 1.114 62.266 61.300 -0.246 0.000 1.384 100 I CB -0.953 36.883 38.000 -0.273 0.000 1.062 100 I HN 0.263 nan 8.210 nan 0.000 0.426 101 F N 1.962 121.721 119.950 -0.319 0.000 2.126 101 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 101 F C 2.715 178.398 175.800 -0.195 0.000 1.096 101 F CA 1.785 59.631 58.000 -0.257 0.000 1.255 101 F CB -0.485 38.302 39.000 -0.356 0.000 0.997 101 F HN 0.238 nan 8.300 nan 0.000 0.479 102 H N 0.441 119.376 119.070 -0.225 0.000 2.293 102 H HA -0.137 4.418 4.556 -0.002 0.000 0.300 102 H C 2.551 177.671 175.328 -0.346 0.000 1.082 102 H CA 2.125 57.993 56.048 -0.300 0.000 1.308 102 H CB -1.036 28.651 29.762 -0.125 0.000 1.375 102 H HN 0.313 nan 8.280 nan 0.000 0.495 103 I N 0.473 120.933 120.570 -0.183 0.000 2.113 103 I HA -0.380 3.789 4.170 -0.002 0.000 0.242 103 I C 2.596 178.493 176.117 -0.366 0.000 1.064 103 I CA 1.858 62.986 61.300 -0.286 0.000 1.320 103 I CB -0.669 37.101 38.000 -0.384 0.000 1.028 103 I HN 0.110 nan 8.210 nan 0.000 0.406 104 Y N 1.925 121.980 120.300 -0.408 0.000 2.132 104 Y HA -0.346 4.203 4.550 -0.001 0.000 0.280 104 Y C 2.389 178.010 175.900 -0.465 0.000 1.193 104 Y CA 2.044 59.911 58.100 -0.387 0.000 1.157 104 Y CB -0.498 37.781 38.460 -0.302 0.000 0.966 104 Y HN 0.227 nan 8.280 nan 0.000 0.511 105 E N -0.386 119.370 120.200 -0.741 0.000 2.209 105 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 105 E C 2.018 178.266 176.600 -0.586 0.000 0.993 105 E CA 1.441 57.415 56.400 -0.709 0.000 0.819 105 E CB -0.038 29.326 29.700 -0.559 0.000 0.745 105 E HN 0.510 nan 8.360 nan 0.000 0.477 106 K N -0.633 119.395 120.400 -0.621 0.000 2.214 106 K HA 0.153 4.472 4.320 -0.002 0.000 0.201 106 K C 2.006 178.000 176.600 -1.009 0.000 1.049 106 K CA 0.578 56.462 56.287 -0.672 0.000 0.978 106 K CB 0.239 32.384 32.500 -0.592 0.000 0.842 106 K HN -0.016 nan 8.250 nan 0.000 0.474 107 A N 2.546 124.633 122.820 -1.222 0.000 1.972 107 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 107 A C 1.823 179.155 177.584 -0.419 0.000 1.169 107 A CA 1.621 53.075 52.037 -0.971 0.000 0.635 107 A CB -0.519 18.176 19.000 -0.507 0.000 0.810 107 A HN 0.361 nan 8.150 nan 0.000 0.446 108 K N 0.033 120.100 120.400 -0.554 0.000 2.520 108 K HA 0.028 4.347 4.320 -0.002 0.000 0.197 108 K C 1.488 177.966 176.600 -0.204 0.000 1.043 108 K CA 1.141 57.184 56.287 -0.407 0.000 0.944 108 K CB -0.437 31.588 32.500 -0.791 0.000 0.770 108 K HN 0.278 nan 8.250 nan 0.000 0.480 109 A N 1.195 123.902 122.820 -0.188 0.000 2.168 109 A HA 0.128 4.447 4.320 -0.002 0.000 0.215 109 A C 1.352 178.948 177.584 0.020 0.000 1.152 109 A CA 0.920 52.921 52.037 -0.061 0.000 0.716 109 A CB -0.312 18.679 19.000 -0.015 0.000 0.794 109 A HN 0.566 nan 8.150 nan 0.000 0.465 110 G N -0.823 108.004 108.800 0.045 0.000 3.099 110 G HA2 0.442 4.401 3.960 -0.002 0.000 0.151 110 G HA3 0.442 4.401 3.960 -0.002 0.000 0.151 110 G C -0.253 174.687 174.900 0.066 0.000 1.265 110 G CA -0.464 44.684 45.100 0.080 0.000 0.981 110 G HN 0.176 nan 8.290 nan 0.000 0.601 111 K N 0.719 121.168 120.400 0.082 0.000 2.423 111 K HA 0.478 4.797 4.320 -0.002 0.000 0.234 111 K C -0.972 175.708 176.600 0.133 0.000 1.051 111 K CA -0.339 55.999 56.287 0.086 0.000 1.021 111 K CB 0.841 33.375 32.500 0.057 0.000 1.474 111 K HN 0.102 nan 8.250 nan 0.000 0.474 112 V N 5.612 125.617 119.914 0.152 0.000 2.405 112 V HA 0.100 4.219 4.120 -0.002 0.000 0.264 112 V C 0.302 176.512 176.094 0.193 0.000 1.048 112 V CA -0.539 61.884 62.300 0.204 0.000 0.966 112 V CB 0.570 32.537 31.823 0.240 0.000 1.015 112 V HN 0.497 nan 8.190 nan 0.000 0.477 113 V N 2.252 122.297 119.914 0.218 0.000 2.994 113 V HA 1.059 5.178 4.120 -0.002 0.000 0.318 113 V C 0.853 177.057 176.094 0.183 0.000 1.085 113 V CA 0.061 62.462 62.300 0.168 0.000 0.998 113 V CB 1.346 33.258 31.823 0.149 0.000 1.063 113 V HN 1.186 nan 8.190 nan 0.000 0.447 114 G N 0.831 109.714 108.800 0.139 0.000 2.154 114 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.186 114 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.186 114 G C -0.018 175.146 174.900 0.440 0.000 1.000 114 G CA -0.005 45.258 45.100 0.271 0.000 0.664 114 G HN 1.054 nan 8.290 nan 0.000 0.513 115 Q N 1.428 121.368 119.800 0.232 0.000 2.333 115 Q HA 0.464 4.803 4.340 -0.002 0.000 0.299 115 Q C 0.901 177.018 176.000 0.196 0.000 1.067 115 Q CA 1.556 57.461 55.803 0.169 0.000 0.943 115 Q CB 0.631 29.426 28.738 0.095 0.000 1.233 115 Q HN 0.662 nan 8.270 nan 0.000 0.401 116 T N -2.100 112.563 114.554 0.182 0.000 2.901 116 T HA 0.593 4.942 4.350 -0.002 0.000 0.293 116 T C -0.224 174.569 174.700 0.156 0.000 1.084 116 T CA -1.070 61.148 62.100 0.196 0.000 1.008 116 T CB 1.676 70.668 68.868 0.208 0.000 1.170 116 T HN 0.420 nan 8.240 nan 0.000 0.509 117 S N -0.366 115.426 115.700 0.154 0.000 2.592 117 S HA 0.243 4.712 4.470 -0.002 0.000 0.271 117 S C 1.192 175.857 174.600 0.107 0.000 1.326 117 S CA -0.215 58.043 58.200 0.096 0.000 1.024 117 S CB 0.636 63.904 63.200 0.112 0.000 0.921 117 S HN 0.819 nan 8.310 nan 0.000 0.527 118 T N 2.725 117.221 114.554 -0.097 0.000 3.148 118 T HA 0.108 4.457 4.350 -0.002 0.000 0.253 118 T C -0.239 174.605 174.700 0.240 0.000 1.134 118 T CA 0.038 62.034 62.100 -0.174 0.000 1.051 118 T CB -0.642 67.957 68.868 -0.448 0.000 0.959 118 T HN 0.672 nan 8.240 nan 0.000 0.525 119 D N 0.438 120.962 120.400 0.206 0.000 2.488 119 D HA 0.388 5.027 4.640 -0.002 0.000 0.238 119 D C 1.360 177.785 176.300 0.208 0.000 1.138 119 D CA 1.507 55.604 54.000 0.162 0.000 0.873 119 D CB 0.289 41.153 40.800 0.107 0.000 1.183 119 D HN 0.243 nan 8.370 nan 0.000 0.458 120 G N 1.045 109.844 108.800 -0.002 0.000 2.162 120 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 120 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 120 G C -0.239 174.401 174.900 -0.433 0.000 0.976 120 G CA 0.025 45.035 45.100 -0.149 0.000 0.655 120 G HN 0.438 nan 8.290 nan 0.000 0.533 121 Y N 0.559 120.680 120.300 -0.297 0.000 2.420 121 Y HA 0.724 5.273 4.550 -0.002 0.000 0.334 121 Y C 0.621 176.202 175.900 -0.533 0.000 1.094 121 Y CA -0.905 57.101 58.100 -0.155 0.000 1.126 121 Y CB 1.505 40.226 38.460 0.435 0.000 1.217 121 Y HN 0.227 nan 8.280 nan 0.000 0.462 122 H N 4.502 123.716 119.070 0.241 0.000 3.092 122 H HA 0.381 4.936 4.556 -0.001 0.000 0.308 122 H C -1.455 173.926 175.328 0.089 0.000 1.047 122 H CA -0.691 55.394 56.048 0.061 0.000 1.466 122 H CB 0.981 30.735 29.762 -0.014 0.000 1.597 122 H HN 0.658 nan 8.280 nan 0.000 0.512 123 F N -1.861 118.098 119.950 0.016 0.000 2.703 123 F HA 0.514 5.040 4.527 -0.001 0.000 0.308 123 F C 0.591 176.415 175.800 0.041 0.000 1.126 123 F CA -0.825 57.179 58.000 0.008 0.000 0.959 123 F CB 0.564 39.573 39.000 0.016 0.000 1.297 123 F HN 0.302 nan 8.300 nan 0.000 0.441 124 E N 0.981 121.249 120.200 0.113 0.000 2.122 124 E HA 0.642 4.991 4.350 -0.002 0.000 0.190 124 E C 0.457 177.113 176.600 0.093 0.000 0.977 124 E CA 1.030 57.442 56.400 0.021 0.000 0.820 124 E CB -0.136 29.599 29.700 0.058 0.000 0.770 124 E HN 1.453 nan 8.360 nan 0.000 0.462 125 A N -1.194 121.848 122.820 0.370 0.000 2.589 125 A HA 0.695 5.014 4.320 -0.002 0.000 0.296 125 A C -0.703 177.118 177.584 0.395 0.000 1.062 125 A CA 0.243 52.479 52.037 0.332 0.000 0.686 125 A CB 1.727 20.815 19.000 0.146 0.000 1.282 125 A HN 0.715 nan 8.150 nan 0.000 0.404 126 S N -0.064 115.787 115.700 0.253 0.000 2.570 126 S HA 0.357 4.826 4.470 -0.002 0.000 0.286 126 S C 0.004 174.543 174.600 -0.102 0.000 1.143 126 S CA -0.438 57.792 58.200 0.049 0.000 0.921 126 S CB 1.110 64.273 63.200 -0.061 0.000 1.108 126 S HN 0.658 nan 8.310 nan 0.000 0.456 127 K N 2.318 122.559 120.400 -0.265 0.000 2.439 127 K HA 0.088 4.407 4.320 -0.002 0.000 0.197 127 K C 1.802 178.053 176.600 -0.582 0.000 1.041 127 K CA 0.936 56.848 56.287 -0.625 0.000 0.970 127 K CB -0.063 31.843 32.500 -0.990 0.000 0.773 127 K HN 0.582 nan 8.250 nan 0.000 0.479 128 A N 1.076 123.748 122.820 -0.246 0.000 2.119 128 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 128 A C 0.906 178.487 177.584 -0.004 0.000 1.153 128 A CA 0.412 52.389 52.037 -0.100 0.000 0.692 128 A CB 0.180 19.078 19.000 -0.170 0.000 0.799 128 A HN 0.023 nan 8.150 nan 0.000 0.458 129 V N 1.680 121.563 119.914 -0.052 0.000 2.368 129 V HA 0.291 4.410 4.120 -0.002 0.000 0.266 129 V C -0.133 175.877 176.094 -0.138 0.000 1.045 129 V CA -0.254 61.977 62.300 -0.114 0.000 0.899 129 V CB 0.945 32.691 31.823 -0.128 0.000 1.006 129 V HN 0.468 nan 8.190 nan 0.000 0.470 130 E N 3.815 123.936 120.200 -0.133 0.000 2.260 130 E HA 0.476 4.825 4.350 -0.002 0.000 0.266 130 E C 0.573 177.129 176.600 -0.073 0.000 0.887 130 E CA 0.276 56.614 56.400 -0.104 0.000 0.777 130 E CB 1.704 31.334 29.700 -0.117 0.000 1.205 130 E HN 0.844 nan 8.360 nan 0.000 0.414 131 G N 2.852 111.624 108.800 -0.046 0.000 2.143 131 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.249 131 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.249 131 G C 0.881 175.752 174.900 -0.048 0.000 0.981 131 G CA 0.513 45.594 45.100 -0.032 0.000 0.665 131 G HN 1.464 nan 8.290 nan 0.000 0.528 132 G N -1.467 107.288 108.800 -0.075 0.000 2.176 132 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.253 132 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.253 132 G C 0.098 174.922 174.900 -0.127 0.000 0.979 132 G CA 1.253 46.297 45.100 -0.094 0.000 0.641 132 G HN 1.309 nan 8.290 nan 0.000 0.530 133 K N -0.734 119.590 120.400 -0.127 0.000 2.469 133 K HA 0.688 5.007 4.320 -0.002 0.000 0.254 133 K C -0.174 176.350 176.600 -0.126 0.000 0.939 133 K CA -0.965 55.248 56.287 -0.124 0.000 0.812 133 K CB 1.263 33.741 32.500 -0.037 0.000 1.301 133 K HN -0.001 nan 8.250 nan 0.000 0.433 134 F N 1.903 121.782 119.950 -0.118 0.000 2.553 134 F HA -0.039 4.487 4.527 -0.002 0.000 0.356 134 F C 1.581 177.271 175.800 -0.184 0.000 1.142 134 F CA -0.372 57.509 58.000 -0.199 0.000 1.322 134 F CB 0.840 39.668 39.000 -0.286 0.000 1.126 134 F HN 0.236 nan 8.300 nan 0.000 0.599 135 V N 3.181 123.090 119.914 -0.007 0.000 3.330 135 V HA 0.021 4.140 4.120 -0.002 0.000 0.273 135 V C 0.958 177.014 176.094 -0.063 0.000 1.179 135 V CA 1.459 63.659 62.300 -0.167 0.000 1.174 135 V CB -1.322 30.257 31.823 -0.408 0.000 0.794 135 V HN 0.976 nan 8.190 nan 0.000 0.527 136 G N -1.217 107.564 108.800 -0.033 0.000 2.327 136 G HA2 0.287 4.246 3.960 -0.002 0.000 0.291 136 G HA3 0.287 4.246 3.960 -0.002 0.000 0.291 136 G C -1.375 173.385 174.900 -0.234 0.000 1.290 136 G CA -0.557 44.529 45.100 -0.023 0.000 0.857 136 G HN 0.004 nan 8.290 nan 0.000 0.520 137 L N 0.087 120.972 121.223 -0.563 0.000 2.514 137 L HA 0.554 4.893 4.340 -0.002 0.000 0.280 137 L C -0.072 176.412 176.870 -0.642 0.000 1.223 137 L CA 0.185 54.549 54.840 -0.794 0.000 0.864 137 L CB 0.918 42.034 42.059 -1.572 0.000 1.118 137 L HN 0.484 nan 8.230 nan 0.000 0.494 138 V N 6.854 126.423 119.914 -0.576 0.000 2.409 138 V HA 0.405 4.524 4.120 -0.002 0.000 0.290 138 V C -0.178 175.760 176.094 -0.259 0.000 1.017 138 V CA -0.630 61.256 62.300 -0.690 0.000 0.841 138 V CB 1.436 32.387 31.823 -1.454 0.000 1.003 138 V HN 0.546 nan 8.190 nan 0.000 0.426 139 I N 3.838 124.267 120.570 -0.235 0.000 2.437 139 I HA 0.476 4.645 4.170 -0.002 0.000 0.298 139 I C -0.167 175.971 176.117 0.035 0.000 0.984 139 I CA -0.210 61.054 61.300 -0.061 0.000 1.214 139 I CB 1.830 39.766 38.000 -0.106 0.000 1.365 139 I HN 0.587 nan 8.210 nan 0.000 0.469 140 D N 5.383 125.863 120.400 0.132 0.000 2.408 140 D HA 0.166 4.805 4.640 -0.002 0.000 0.261 140 D C 0.656 177.010 176.300 0.089 0.000 1.190 140 D CA -0.247 53.859 54.000 0.178 0.000 0.910 140 D CB 1.067 42.044 40.800 0.296 0.000 1.097 140 D HN 0.300 nan 8.370 nan 0.000 0.522 141 E N 1.499 121.733 120.200 0.058 0.000 2.274 141 E HA -0.073 4.276 4.350 -0.002 0.000 0.194 141 E C 0.870 177.494 176.600 0.040 0.000 0.996 141 E CA 0.590 57.010 56.400 0.033 0.000 0.840 141 E CB 0.405 30.114 29.700 0.015 0.000 0.772 141 E HN 0.612 nan 8.360 nan 0.000 0.491 142 D N 0.340 120.778 120.400 0.063 0.000 2.149 142 D HA -0.046 4.593 4.640 -0.002 0.000 0.201 142 D C 1.157 177.483 176.300 0.043 0.000 0.972 142 D CA 0.774 54.810 54.000 0.060 0.000 0.835 142 D CB 0.253 41.108 40.800 0.092 0.000 0.966 142 D HN 0.190 nan 8.370 nan 0.000 0.476 143 N N -0.106 118.621 118.700 0.045 0.000 2.419 143 N HA 0.017 4.756 4.740 -0.002 0.000 0.216 143 N C 0.464 175.982 175.510 0.013 0.000 1.118 143 N CA 0.157 53.221 53.050 0.023 0.000 0.850 143 N CB 0.566 39.063 38.487 0.017 0.000 1.292 143 N HN 0.149 nan 8.380 nan 0.000 0.467 144 Q N 1.146 120.958 119.800 0.020 0.000 2.263 144 Q HA 0.145 4.484 4.340 -0.002 0.000 0.337 144 Q C 0.162 176.164 176.000 0.003 0.000 0.906 144 Q CA -0.139 55.663 55.803 -0.001 0.000 1.124 144 Q CB 1.054 29.777 28.738 -0.026 0.000 1.255 144 Q HN 0.220 nan 8.270 nan 0.000 0.435 145 D N 1.586 121.990 120.400 0.007 0.000 2.117 145 D HA -0.194 4.445 4.640 -0.002 0.000 0.197 145 D C 0.552 176.850 176.300 -0.002 0.000 0.987 145 D CA 1.268 55.270 54.000 0.004 0.000 0.829 145 D CB 0.524 41.326 40.800 0.004 0.000 0.961 145 D HN 0.222 nan 8.370 nan 0.000 0.460 146 D N 0.302 120.700 120.400 -0.004 0.000 2.228 146 D HA -0.122 4.517 4.640 -0.002 0.000 0.203 146 D C 1.872 178.169 176.300 -0.005 0.000 0.988 146 D CA 0.481 54.478 54.000 -0.005 0.000 0.864 146 D CB -0.175 40.621 40.800 -0.006 0.000 0.928 146 D HN 0.390 nan 8.370 nan 0.000 0.469 147 L N 0.098 121.315 121.223 -0.010 0.000 2.592 147 L HA 0.050 4.390 4.340 -0.002 0.000 0.227 147 L C 1.972 178.842 176.870 -0.001 0.000 1.127 147 L CA 0.220 55.053 54.840 -0.012 0.000 0.884 147 L CB -0.123 41.914 42.059 -0.037 0.000 1.065 147 L HN -0.061 nan 8.230 nan 0.000 0.457 148 T N -0.705 113.849 114.554 -0.001 0.000 2.674 148 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 148 T C 1.409 176.114 174.700 0.007 0.000 1.039 148 T CA 1.511 63.610 62.100 -0.001 0.000 1.150 148 T CB -0.118 68.746 68.868 -0.008 0.000 0.864 148 T HN 0.278 nan 8.240 nan 0.000 0.427 149 D N 1.050 121.455 120.400 0.009 0.000 2.104 149 D HA -0.113 4.526 4.640 -0.002 0.000 0.194 149 D C 2.443 178.761 176.300 0.031 0.000 0.994 149 D CA 1.151 55.160 54.000 0.017 0.000 0.830 149 D CB -0.231 40.577 40.800 0.012 0.000 0.959 149 D HN 0.599 nan 8.370 nan 0.000 0.452 150 E N 1.083 121.301 120.200 0.030 0.000 2.152 150 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 150 E C 2.038 178.676 176.600 0.063 0.000 0.983 150 E CA 0.475 56.900 56.400 0.042 0.000 0.818 150 E CB -0.449 29.271 29.700 0.033 0.000 0.758 150 E HN 0.239 nan 8.360 nan 0.000 0.467 151 R N 0.432 120.968 120.500 0.061 0.000 2.081 151 R HA 0.051 4.390 4.340 -0.002 0.000 0.235 151 R C 2.639 179.013 176.300 0.124 0.000 1.131 151 R CA 1.469 57.621 56.100 0.087 0.000 0.960 151 R CB -0.222 30.113 30.300 0.058 0.000 0.856 151 R HN 0.220 nan 8.270 nan 0.000 0.436 152 I N 0.359 120.984 120.570 0.093 0.000 2.252 152 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 152 I C 2.860 179.069 176.117 0.153 0.000 1.102 152 I CA 1.402 62.784 61.300 0.136 0.000 1.385 152 I CB -0.783 37.262 38.000 0.075 0.000 1.064 152 I HN 0.324 nan 8.210 nan 0.000 0.414 153 S N 1.202 116.962 115.700 0.099 0.000 2.356 153 S HA -0.259 4.210 4.470 -0.002 0.000 0.223 153 S C 2.212 176.863 174.600 0.085 0.000 1.032 153 S CA 1.738 59.984 58.200 0.076 0.000 1.005 153 S CB -0.337 62.894 63.200 0.051 0.000 0.867 153 S HN 0.263 nan 8.310 nan 0.000 0.449 154 K N -0.953 119.511 120.400 0.107 0.000 2.026 154 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 154 K C 1.867 178.549 176.600 0.137 0.000 1.048 154 K CA 1.480 57.833 56.287 0.110 0.000 0.929 154 K CB -0.277 32.298 32.500 0.125 0.000 0.713 154 K HN 0.685 nan 8.250 nan 0.000 0.439 155 W N 0.702 122.003 121.300 0.001 0.000 2.381 155 W HA -0.178 4.481 4.660 -0.002 0.000 0.301 155 W C 1.597 178.090 176.519 -0.044 0.000 1.205 155 W CA 0.964 58.300 57.345 -0.016 0.000 1.285 155 W CB -0.304 29.143 29.460 -0.022 0.000 1.133 155 W HN -0.200 nan 8.180 nan 0.000 0.521 156 V N 0.513 120.440 119.914 0.022 0.000 2.392 156 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 156 V C 2.201 178.176 176.094 -0.198 0.000 1.059 156 V CA 2.404 64.611 62.300 -0.154 0.000 1.051 156 V CB -0.904 30.912 31.823 -0.011 0.000 0.658 156 V HN 0.251 nan 8.190 nan 0.000 0.455 157 E N -0.169 119.970 120.200 -0.102 0.000 2.028 157 E HA -0.294 4.056 4.350 -0.002 0.000 0.191 157 E C 2.319 178.846 176.600 -0.121 0.000 0.988 157 E CA 1.377 57.728 56.400 -0.081 0.000 0.799 157 E CB -0.155 29.529 29.700 -0.026 0.000 0.755 157 E HN 0.675 nan 8.360 nan 0.000 0.447 158 Q N 0.129 119.839 119.800 -0.150 0.000 2.443 158 Q HA -0.140 4.199 4.340 -0.002 0.000 0.213 158 Q C 1.518 177.360 176.000 -0.264 0.000 0.982 158 Q CA 1.044 56.746 55.803 -0.169 0.000 0.894 158 Q CB 0.321 28.975 28.738 -0.140 0.000 0.947 158 Q HN 0.196 nan 8.270 nan 0.000 0.480 159 V N -0.405 119.275 119.914 -0.390 0.000 3.212 159 V HA -0.025 4.094 4.120 -0.002 0.000 0.244 159 V C 2.167 178.162 176.094 -0.166 0.000 1.151 159 V CA 0.425 62.477 62.300 -0.413 0.000 1.119 159 V CB -0.171 31.102 31.823 -0.917 0.000 0.838 159 V HN 0.280 nan 8.190 nan 0.000 0.470 160 R N 1.352 121.767 120.500 -0.141 0.000 2.196 160 R HA -0.276 4.063 4.340 -0.002 0.000 0.259 160 R C 2.106 178.425 176.300 0.032 0.000 1.154 160 R CA 2.292 58.374 56.100 -0.031 0.000 0.976 160 R CB -0.979 29.302 30.300 -0.032 0.000 0.888 160 R HN 0.551 nan 8.270 nan 0.000 0.453 161 G N -1.130 107.677 108.800 0.011 0.000 2.432 161 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 161 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 161 G C 1.375 176.312 174.900 0.060 0.000 1.135 161 G CA 0.850 45.967 45.100 0.028 0.000 0.767 161 G HN 0.392 nan 8.290 nan 0.000 0.550 162 S N -0.262 115.510 115.700 0.121 0.000 2.501 162 S HA 0.231 4.700 4.470 -0.002 0.000 0.220 162 S C 0.365 175.052 174.600 0.145 0.000 0.997 162 S CA -0.050 58.244 58.200 0.156 0.000 0.919 162 S CB 0.037 63.380 63.200 0.239 0.000 0.778 162 S HN 0.240 nan 8.310 nan 0.000 0.523 163 F N 1.952 121.874 119.950 -0.046 0.000 2.798 163 F HA 0.585 5.111 4.527 -0.002 0.000 0.333 163 F C 0.648 176.439 175.800 -0.014 0.000 1.324 163 F CA -1.222 56.761 58.000 -0.028 0.000 1.183 163 F CB -0.254 38.719 39.000 -0.046 0.000 1.132 163 F HN 0.035 nan 8.300 nan 0.000 0.521 164 A N 0.000 122.862 122.820 0.070 0.000 2.254 164 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 164 A CA 0.000 52.064 52.037 0.044 0.000 0.836 164 A CB 0.000 19.017 19.000 0.028 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486