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 2wz0_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 T N 2.158 116.752 114.554 0.067 0.000 2.837 2 T HA 0.597 4.819 4.350 -0.213 0.000 0.285 2 T C -0.254 174.500 174.700 0.091 0.000 0.984 2 T CA -0.222 61.915 62.100 0.062 0.000 1.049 2 T CB 0.767 69.662 68.868 0.045 0.000 0.947 2 T HN 0.559 nan 8.240 nan 0.000 0.472 3 K N 1.010 121.458 120.400 0.080 0.000 2.426 3 K HA 0.827 5.019 4.320 -0.213 0.000 0.251 3 K C -0.964 175.679 176.600 0.073 0.000 0.941 3 K CA -1.009 55.342 56.287 0.107 0.000 0.808 3 K CB 2.606 35.171 32.500 0.107 0.000 1.265 3 K HN 0.667 nan 8.250 nan 0.000 0.432 4 A N 0.994 123.880 122.820 0.110 0.000 2.594 4 A HA 0.817 5.009 4.320 -0.213 0.000 0.291 4 A C -1.711 175.985 177.584 0.186 0.000 1.105 4 A CA -0.738 51.343 52.037 0.073 0.000 0.694 4 A CB 2.081 21.021 19.000 -0.099 0.000 1.291 4 A HN 0.394 nan 8.150 nan 0.000 0.410 5 V N -0.710 119.288 119.914 0.140 0.000 3.087 5 V HA 0.690 4.682 4.120 -0.213 0.000 0.306 5 V C -1.420 174.756 176.094 0.137 0.000 1.187 5 V CA -0.311 62.062 62.300 0.122 0.000 0.999 5 V CB 1.807 33.636 31.823 0.011 0.000 1.049 5 V HN 1.670 nan 8.190 nan 0.000 0.431 6 C N 5.318 124.699 119.300 0.135 0.000 2.608 6 C HA 0.766 5.099 4.460 -0.213 0.000 0.325 6 C C -0.812 174.198 174.990 0.034 0.000 1.147 6 C CA -0.356 58.723 59.018 0.101 0.000 1.359 6 C CB 0.984 28.841 27.740 0.196 0.000 1.912 6 C HN 0.791 nan 8.230 nan 0.000 0.466 7 V N 7.494 127.416 119.914 0.013 0.000 2.348 7 V HA 0.372 4.364 4.120 -0.213 0.000 0.270 7 V C 0.037 176.130 176.094 -0.001 0.000 1.037 7 V CA -0.144 62.154 62.300 -0.003 0.000 0.872 7 V CB 1.013 32.829 31.823 -0.010 0.000 1.002 7 V HN 0.726 nan 8.190 nan 0.000 0.464 8 L N 6.171 127.394 121.223 -0.001 0.000 2.292 8 L HA 0.582 4.794 4.340 -0.213 0.000 0.284 8 L C 0.211 177.070 176.870 -0.019 0.000 1.065 8 L CA -0.140 54.697 54.840 -0.004 0.000 0.806 8 L CB 0.872 42.937 42.059 0.010 0.000 1.175 8 L HN 0.512 nan 8.230 nan 0.000 0.431 9 K N 2.197 122.582 120.400 -0.025 0.000 2.468 9 K HA 0.816 5.008 4.320 -0.213 0.000 0.252 9 K C -0.533 176.047 176.600 -0.034 0.000 0.932 9 K CA -0.724 55.547 56.287 -0.028 0.000 0.794 9 K CB 2.728 35.214 32.500 -0.023 0.000 1.241 9 K HN 0.776 nan 8.250 nan 0.000 0.428 10 G N 1.182 109.961 108.800 -0.034 0.000 2.600 10 G HA2 0.225 4.057 3.960 -0.213 0.000 0.293 10 G HA3 0.225 4.057 3.960 -0.213 0.000 0.293 10 G C -1.631 173.252 174.900 -0.029 0.000 1.408 10 G CA -0.726 44.353 45.100 -0.034 0.000 0.782 10 G HN 0.398 nan 8.290 nan 0.000 0.482 11 D N -0.167 120.218 120.400 -0.024 0.000 2.455 11 D HA 0.482 4.994 4.640 -0.213 0.000 0.241 11 D C 1.056 177.345 176.300 -0.019 0.000 1.138 11 D CA 1.743 55.732 54.000 -0.017 0.000 0.877 11 D CB 1.469 42.262 40.800 -0.011 0.000 1.187 11 D HN 0.990 nan 8.370 nan 0.000 0.451 12 G N 2.317 111.107 108.800 -0.016 0.000 4.460 12 G HA2 -0.064 3.768 3.960 -0.213 0.000 0.182 12 G HA3 -0.064 3.768 3.960 -0.213 0.000 0.182 12 G C -2.137 172.754 174.900 -0.015 0.000 1.512 12 G CA -0.582 44.508 45.100 -0.017 0.000 0.856 12 G HN 0.519 nan 8.290 nan 0.000 0.289 13 P HA 0.676 nan 4.420 nan 0.000 0.282 13 P C -0.803 176.478 177.300 -0.031 0.000 1.249 13 P CA -0.421 62.665 63.100 -0.023 0.000 0.806 13 P CB 2.095 33.783 31.700 -0.020 0.000 0.984 14 V N 3.239 123.130 119.914 -0.038 0.000 2.347 14 V HA 0.297 4.289 4.120 -0.213 0.000 0.280 14 V C 0.023 176.089 176.094 -0.045 0.000 1.021 14 V CA -0.252 62.017 62.300 -0.053 0.000 0.847 14 V CB 0.661 32.443 31.823 -0.068 0.000 0.990 14 V HN 0.523 nan 8.190 nan 0.000 0.444 15 Q N 2.711 122.484 119.800 -0.045 0.000 2.323 15 Q HA 0.733 4.945 4.340 -0.213 0.000 0.271 15 Q C -0.190 175.786 176.000 -0.041 0.000 1.048 15 Q CA -0.540 55.240 55.803 -0.037 0.000 0.792 15 Q CB 2.805 31.525 28.738 -0.031 0.000 1.280 15 Q HN 0.912 nan 8.270 nan 0.000 0.441 16 G N 1.849 110.628 108.800 -0.035 0.000 2.696 16 G HA2 0.724 4.556 3.960 -0.213 0.000 0.295 16 G HA3 0.724 4.556 3.960 -0.213 0.000 0.295 16 G C -1.300 173.577 174.900 -0.037 0.000 1.398 16 G CA -0.441 44.636 45.100 -0.039 0.000 0.920 16 G HN 0.493 nan 8.290 nan 0.000 0.492 17 I N 1.849 122.384 120.570 -0.058 0.000 2.447 17 I HA 0.390 4.432 4.170 -0.213 0.000 0.287 17 I C -0.925 175.107 176.117 -0.143 0.000 1.023 17 I CA -0.776 60.475 61.300 -0.081 0.000 1.083 17 I CB 1.956 39.908 38.000 -0.080 0.000 1.245 17 I HN 0.105 nan 8.210 nan 0.000 0.434 18 I N 5.618 126.090 120.570 -0.164 0.000 2.466 18 I HA 0.382 4.424 4.170 -0.213 0.000 0.289 18 I C -0.475 175.350 176.117 -0.487 0.000 1.026 18 I CA -0.601 60.509 61.300 -0.317 0.000 1.078 18 I CB 1.788 39.676 38.000 -0.187 0.000 1.249 18 I HN 0.525 nan 8.210 nan 0.000 0.429 19 N N 5.816 123.994 118.700 -0.869 0.000 2.405 19 N HA 0.614 5.226 4.740 -0.213 0.000 0.299 19 N C -1.268 173.591 175.510 -1.085 0.000 1.075 19 N CA -0.255 52.170 53.050 -1.042 0.000 0.884 19 N CB 2.299 39.679 38.487 -1.845 0.000 1.194 19 N HN 0.241 nan 8.380 nan 0.000 0.491 20 F N 0.156 119.879 119.950 -0.378 0.000 2.556 20 F HA 0.373 4.790 4.527 -0.183 0.000 0.314 20 F C 0.352 176.210 175.800 0.098 0.000 1.106 20 F CA -0.769 57.198 58.000 -0.055 0.000 0.911 20 F CB 2.149 41.139 39.000 -0.017 0.000 1.190 20 F HN 0.332 nan 8.300 nan 0.000 0.448 21 E N 2.350 122.823 120.200 0.454 0.000 2.278 21 E HA 0.311 4.534 4.350 -0.213 0.000 0.272 21 E C -1.789 174.964 176.600 0.255 0.000 0.890 21 E CA -0.665 55.951 56.400 0.360 0.000 0.770 21 E CB 1.930 31.899 29.700 0.449 0.000 1.212 21 E HN 0.718 nan 8.360 nan 0.000 0.415 22 Q N 4.486 124.392 119.800 0.177 0.000 2.397 22 Q HA 0.253 4.466 4.340 -0.213 0.000 0.260 22 Q C -0.239 175.816 176.000 0.092 0.000 1.002 22 Q CA -0.362 55.517 55.803 0.127 0.000 0.716 22 Q CB 1.086 29.891 28.738 0.113 0.000 1.258 22 Q HN 0.561 nan 8.270 nan 0.000 0.477 23 K N 1.524 121.970 120.400 0.077 0.000 2.097 23 K HA -0.097 4.095 4.320 -0.213 0.000 0.206 23 K C -0.298 176.328 176.600 0.044 0.000 1.049 23 K CA 1.232 57.552 56.287 0.055 0.000 0.933 23 K CB 0.282 32.807 32.500 0.042 0.000 0.717 23 K HN 0.433 nan 8.250 nan 0.000 0.442 24 E N -1.744 118.482 120.200 0.043 0.000 2.340 24 E HA 0.089 4.311 4.350 -0.213 0.000 0.273 24 E C -0.009 176.611 176.600 0.035 0.000 0.891 24 E CA -0.291 56.129 56.400 0.033 0.000 0.757 24 E CB 1.899 31.614 29.700 0.026 0.000 1.231 24 E HN -0.017 nan 8.360 nan 0.000 0.439 25 S N 1.423 117.139 115.700 0.026 0.000 2.447 25 S HA -0.142 4.200 4.470 -0.213 0.000 0.233 25 S C 0.990 175.601 174.600 0.018 0.000 1.006 25 S CA 1.167 59.381 58.200 0.023 0.000 0.957 25 S CB -0.305 62.904 63.200 0.015 0.000 0.773 25 S HN 0.557 nan 8.310 nan 0.000 0.507 26 N N 1.578 120.287 118.700 0.016 0.000 2.314 26 N HA 0.269 4.881 4.740 -0.213 0.000 0.200 26 N C 0.476 176.000 175.510 0.022 0.000 1.135 26 N CA 0.330 53.387 53.050 0.011 0.000 0.835 26 N CB -0.320 38.170 38.487 0.005 0.000 0.989 26 N HN 0.455 nan 8.380 nan 0.000 0.478 27 G N 0.332 109.152 108.800 0.033 0.000 2.552 27 G HA2 0.587 4.420 3.960 -0.213 0.000 0.324 27 G HA3 0.587 4.420 3.960 -0.213 0.000 0.324 27 G C -2.831 172.104 174.900 0.059 0.000 1.217 27 G CA -1.538 43.587 45.100 0.042 0.000 0.989 27 G HN 0.015 nan 8.290 nan 0.000 0.490 28 P HA 0.301 nan 4.420 nan 0.000 0.274 28 P C -0.579 176.788 177.300 0.110 0.000 1.246 28 P CA -0.343 62.808 63.100 0.085 0.000 0.795 28 P CB 1.363 33.108 31.700 0.074 0.000 1.006 29 V N 2.232 122.233 119.914 0.144 0.000 2.370 29 V HA 0.223 4.215 4.120 -0.213 0.000 0.283 29 V C 0.673 176.897 176.094 0.218 0.000 1.023 29 V CA -0.641 61.779 62.300 0.201 0.000 0.857 29 V CB 0.973 32.942 31.823 0.243 0.000 0.985 29 V HN 0.404 nan 8.190 nan 0.000 0.443 30 K N 3.850 124.397 120.400 0.245 0.000 2.258 30 K HA 0.545 4.737 4.320 -0.213 0.000 0.284 30 K C -0.876 175.965 176.600 0.403 0.000 1.051 30 K CA -0.352 56.095 56.287 0.267 0.000 0.923 30 K CB 1.936 34.549 32.500 0.189 0.000 1.046 30 K HN 0.438 nan 8.250 nan 0.000 0.474 31 V N 4.147 124.243 119.914 0.303 0.000 2.444 31 V HA 0.493 4.485 4.120 -0.213 0.000 0.294 31 V C -0.815 175.412 176.094 0.223 0.000 1.022 31 V CA -0.897 61.453 62.300 0.083 0.000 0.850 31 V CB 0.586 32.404 31.823 -0.008 0.000 0.992 31 V HN 0.935 nan 8.190 nan 0.000 0.426 32 W N 3.579 124.761 121.300 -0.196 0.000 3.118 32 W HA 0.947 5.601 4.660 -0.010 0.000 0.328 32 W C -0.119 176.321 176.519 -0.133 0.000 1.239 32 W CA -0.124 57.144 57.345 -0.129 0.000 1.176 32 W CB 1.412 30.824 29.460 -0.081 0.000 1.433 32 W HN 1.011 nan 8.180 nan 0.000 0.562 33 G N 0.468 109.259 108.800 -0.015 0.000 2.356 33 G HA2 0.435 4.267 3.960 -0.213 0.000 0.266 33 G HA3 0.435 4.267 3.960 -0.213 0.000 0.266 33 G C -1.612 173.257 174.900 -0.051 0.000 1.312 33 G CA -0.260 44.779 45.100 -0.102 0.000 0.922 33 G HN 1.241 nan 8.290 nan 0.000 0.480 34 S N -1.065 114.592 115.700 -0.072 0.000 2.540 34 S HA 0.790 5.133 4.470 -0.213 0.000 0.275 34 S C -1.175 173.378 174.600 -0.078 0.000 1.123 34 S CA -0.651 57.512 58.200 -0.063 0.000 0.907 34 S CB 1.203 64.383 63.200 -0.034 0.000 1.081 34 S HN 0.806 nan 8.310 nan 0.000 0.476 35 I N 4.315 124.830 120.570 -0.091 0.000 2.466 35 I HA 0.471 4.514 4.170 -0.213 0.000 0.289 35 I C -0.328 175.739 176.117 -0.083 0.000 1.026 35 I CA -0.677 60.568 61.300 -0.092 0.000 1.078 35 I CB 2.072 39.997 38.000 -0.125 0.000 1.249 35 I HN 0.654 nan 8.210 nan 0.000 0.429 36 K N 3.565 123.924 120.400 -0.069 0.000 2.281 36 K HA 0.861 5.053 4.320 -0.213 0.000 0.242 36 K C 0.496 177.057 176.600 -0.066 0.000 0.971 36 K CA -0.511 55.740 56.287 -0.060 0.000 0.834 36 K CB 2.027 34.503 32.500 -0.041 0.000 1.181 36 K HN 0.736 nan 8.250 nan 0.000 0.435 37 G N -0.324 108.442 108.800 -0.057 0.000 2.141 37 G HA2 -0.217 3.615 3.960 -0.213 0.000 0.231 37 G HA3 -0.217 3.615 3.960 -0.213 0.000 0.231 37 G C -0.101 174.758 174.900 -0.068 0.000 0.984 37 G CA 0.031 45.100 45.100 -0.052 0.000 0.660 37 G HN 0.968 nan 8.290 nan 0.000 0.525 38 V N -1.537 118.316 119.914 -0.101 0.000 3.093 38 V HA 0.946 4.938 4.120 -0.213 0.000 0.320 38 V C 0.835 176.925 176.094 -0.008 0.000 1.093 38 V CA -0.024 62.186 62.300 -0.150 0.000 1.016 38 V CB 1.306 32.831 31.823 -0.496 0.000 1.096 38 V HN 1.098 nan 8.190 nan 0.000 0.452 39 T N -0.659 113.969 114.554 0.123 0.000 2.898 39 T HA 0.279 4.501 4.350 -0.213 0.000 0.301 39 T C 0.119 174.959 174.700 0.233 0.000 1.049 39 T CA -0.222 61.985 62.100 0.178 0.000 1.095 39 T CB 0.663 69.641 68.868 0.182 0.000 0.976 39 T HN 1.100 nan 8.240 nan 0.000 0.539 40 E N 0.795 121.062 120.200 0.112 0.000 2.414 40 E HA 0.406 4.628 4.350 -0.213 0.000 0.263 40 E C 0.688 177.316 176.600 0.047 0.000 1.000 40 E CA 0.557 57.003 56.400 0.078 0.000 0.914 40 E CB -0.499 29.223 29.700 0.037 0.000 0.948 40 E HN 1.146 nan 8.360 nan 0.000 0.444 41 G N 2.228 111.045 108.800 0.027 0.000 2.362 41 G HA2 -0.100 3.732 3.960 -0.213 0.000 0.517 41 G HA3 -0.100 3.732 3.960 -0.213 0.000 0.517 41 G C -1.412 173.428 174.900 -0.099 0.000 1.256 41 G CA -0.607 44.463 45.100 -0.050 0.000 1.027 41 G HN 0.489 nan 8.290 nan 0.000 0.491 42 L N 1.594 122.716 121.223 -0.168 0.000 2.371 42 L HA 0.613 4.825 4.340 -0.213 0.000 0.272 42 L C 0.407 177.061 176.870 -0.361 0.000 1.124 42 L CA -0.117 54.640 54.840 -0.139 0.000 0.816 42 L CB 1.075 43.095 42.059 -0.065 0.000 1.129 42 L HN 0.600 nan 8.230 nan 0.000 0.448 43 H N 1.452 120.540 119.070 0.030 0.000 2.782 43 H HA 0.343 4.774 4.556 -0.209 0.000 0.347 43 H C 0.036 175.416 175.328 0.087 0.000 1.038 43 H CA -0.724 55.364 56.048 0.066 0.000 1.255 43 H CB 1.776 31.563 29.762 0.042 0.000 1.623 43 H HN 0.744 nan 8.280 nan 0.000 0.525 44 G N 1.582 110.514 108.800 0.219 0.000 2.484 44 G HA2 0.183 4.016 3.960 -0.213 0.000 0.235 44 G HA3 0.183 4.016 3.960 -0.213 0.000 0.235 44 G C -0.964 173.979 174.900 0.072 0.000 1.282 44 G CA 0.165 45.328 45.100 0.105 0.000 0.857 44 G HN 0.389 nan 8.290 nan 0.000 0.571 45 F N 2.161 121.799 119.950 -0.520 0.000 2.831 45 F HA 0.482 4.863 4.527 -0.242 0.000 0.346 45 F C -0.623 174.925 175.800 -0.421 0.000 1.224 45 F CA -0.971 56.846 58.000 -0.305 0.000 1.048 45 F CB 1.039 39.986 39.000 -0.088 0.000 1.339 45 F HN 0.656 nan 8.300 nan 0.000 0.514 46 H N 2.626 121.654 119.070 -0.070 0.000 2.980 46 H HA 0.685 5.116 4.556 -0.209 0.000 0.367 46 H C -1.304 173.959 175.328 -0.109 0.000 1.206 46 H CA -1.396 54.562 56.048 -0.151 0.000 1.126 46 H CB 1.955 31.526 29.762 -0.319 0.000 1.838 46 H HN 0.216 nan 8.280 nan 0.000 0.552 47 V N 2.541 122.482 119.914 0.045 0.000 2.432 47 V HA 0.132 4.124 4.120 -0.213 0.000 0.275 47 V C 0.164 176.310 176.094 0.086 0.000 1.043 47 V CA -0.349 61.985 62.300 0.057 0.000 0.925 47 V CB 0.314 32.149 31.823 0.020 0.000 0.985 47 V HN 0.706 nan 8.190 nan 0.000 0.466 48 H N 2.574 121.636 119.070 -0.013 0.000 2.544 48 H HA 0.262 4.689 4.556 -0.215 0.000 0.342 48 H C 0.807 176.071 175.328 -0.106 0.000 1.185 48 H CA -0.494 55.553 56.048 -0.002 0.000 1.264 48 H CB 2.331 32.113 29.762 0.034 0.000 1.607 48 H HN 0.745 nan 8.280 nan 0.000 0.550 49 E N 1.621 121.743 120.200 -0.130 0.000 2.072 49 E HA -0.090 4.132 4.350 -0.213 0.000 0.191 49 E C -0.451 175.849 176.600 -0.499 0.000 0.985 49 E CA 0.997 57.152 56.400 -0.409 0.000 0.801 49 E CB 0.289 29.510 29.700 -0.798 0.000 0.750 49 E HN 0.229 nan 8.360 nan 0.000 0.452 50 F N -0.852 119.118 119.950 0.033 0.000 2.450 50 F HA 0.436 4.834 4.527 -0.214 0.000 0.332 50 F C 1.009 176.794 175.800 -0.026 0.000 1.093 50 F CA -0.855 57.141 58.000 -0.007 0.000 1.003 50 F CB 1.710 40.717 39.000 0.011 0.000 1.151 50 F HN -0.151 nan 8.300 nan 0.000 0.474 51 G N 0.763 109.653 108.800 0.150 0.000 3.639 51 G HA2 0.080 3.912 3.960 -0.213 0.000 0.279 51 G HA3 0.080 3.912 3.960 -0.213 0.000 0.279 51 G C -0.753 174.179 174.900 0.053 0.000 1.312 51 G CA -0.099 45.032 45.100 0.052 0.000 1.355 51 G HN 0.484 nan 8.290 nan 0.000 0.595 52 D N 0.367 120.821 120.400 0.090 0.000 2.381 52 D HA 0.223 4.735 4.640 -0.213 0.000 0.235 52 D C -0.071 176.248 176.300 0.032 0.000 1.068 52 D CA -0.588 53.437 54.000 0.042 0.000 0.832 52 D CB 0.992 41.803 40.800 0.019 0.000 1.101 52 D HN -0.032 nan 8.370 nan 0.000 0.515 53 N N 2.226 120.930 118.700 0.007 0.000 2.351 53 N HA 0.060 4.672 4.740 -0.213 0.000 0.254 53 N C 1.059 176.564 175.510 -0.007 0.000 1.241 53 N CA -0.137 52.912 53.050 -0.002 0.000 0.883 53 N CB 0.865 39.346 38.487 -0.011 0.000 1.202 53 N HN 0.322 nan 8.380 nan 0.000 0.512 54 T N 0.304 114.853 114.554 -0.009 0.000 2.597 54 T HA -0.177 4.045 4.350 -0.213 0.000 0.267 54 T C 1.470 176.164 174.700 -0.011 0.000 1.053 54 T CA 1.885 63.977 62.100 -0.014 0.000 1.165 54 T CB -0.001 68.854 68.868 -0.021 0.000 0.863 54 T HN 0.378 nan 8.240 nan 0.000 0.427 55 A N 0.358 123.173 122.820 -0.008 0.000 2.460 55 A HA 0.642 4.834 4.320 -0.213 0.000 0.258 55 A C 1.072 178.653 177.584 -0.005 0.000 1.300 55 A CA 0.513 52.547 52.037 -0.006 0.000 0.913 55 A CB -0.502 18.497 19.000 -0.003 0.000 1.031 55 A HN 0.858 nan 8.150 nan 0.000 0.512 56 G N -1.778 107.017 108.800 -0.008 0.000 2.447 56 G HA2 -0.164 3.668 3.960 -0.213 0.000 0.220 56 G HA3 -0.164 3.668 3.960 -0.213 0.000 0.220 56 G C 0.692 175.581 174.900 -0.019 0.000 1.261 56 G CA -0.360 44.732 45.100 -0.014 0.000 1.000 56 G HN 0.512 nan 8.290 nan 0.000 0.515 57 c N -0.390 118.188 118.600 -0.036 0.000 2.419 57 c HA 0.099 4.541 4.570 -0.213 0.000 0.281 57 c C 3.165 177.228 174.090 -0.044 0.000 1.336 57 c CA 2.209 58.499 56.329 -0.065 0.000 1.770 57 c CB -1.297 41.148 42.510 -0.109 0.000 1.929 57 c HN 1.035 nan 8.230 nan 0.000 0.509 58 T N 0.660 115.209 114.554 -0.009 0.000 2.833 58 T HA -0.136 4.086 4.350 -0.213 0.000 0.269 58 T C 1.786 176.521 174.700 0.060 0.000 1.054 58 T CA 2.056 64.173 62.100 0.028 0.000 1.135 58 T CB -0.267 68.619 68.868 0.031 0.000 0.869 58 T HN 0.594 nan 8.240 nan 0.000 0.466 59 S N 0.956 116.684 115.700 0.046 0.000 2.469 59 S HA 0.068 4.410 4.470 -0.213 0.000 0.238 59 S C 2.282 176.975 174.600 0.156 0.000 0.998 59 S CA 0.761 59.002 58.200 0.069 0.000 0.957 59 S CB -0.431 62.785 63.200 0.028 0.000 0.764 59 S HN 0.690 nan 8.310 nan 0.000 0.514 60 A N 1.074 123.981 122.820 0.146 0.000 2.119 60 A HA 0.444 4.636 4.320 -0.213 0.000 0.217 60 A C 1.500 179.282 177.584 0.331 0.000 1.153 60 A CA 0.964 53.128 52.037 0.211 0.000 0.692 60 A CB -0.997 18.036 19.000 0.055 0.000 0.799 60 A HN 0.823 nan 8.150 nan 0.000 0.458 61 G N -0.870 108.128 108.800 0.329 0.000 2.593 61 G HA2 -0.167 3.665 3.960 -0.213 0.000 0.237 61 G HA3 -0.167 3.665 3.960 -0.213 0.000 0.237 61 G C -2.571 172.505 174.900 0.293 0.000 1.312 61 G CA -0.163 45.129 45.100 0.320 0.000 0.896 61 G HN 0.516 nan 8.290 nan 0.000 0.574 62 P HA 0.298 nan 4.420 nan 0.000 0.282 62 P C -0.133 177.080 177.300 -0.144 0.000 1.287 62 P CA -0.478 62.616 63.100 -0.009 0.000 0.792 62 P CB 0.247 31.872 31.700 -0.125 0.000 1.163 63 H N -1.001 117.753 119.070 -0.526 0.000 2.897 63 H HA 0.000 4.431 4.556 -0.208 0.000 0.347 63 H C 0.082 175.180 175.328 -0.383 0.000 1.068 63 H CA -0.582 55.104 56.048 -0.603 0.000 1.426 63 H CB -0.051 29.403 29.762 -0.513 0.000 1.410 63 H HN 0.291 nan 8.280 nan 0.000 0.597 64 F N 3.553 123.345 119.950 -0.265 0.000 2.590 64 F HA -0.046 4.354 4.527 -0.211 0.000 0.389 64 F C 0.254 175.917 175.800 -0.229 0.000 1.049 64 F CA -0.314 57.544 58.000 -0.237 0.000 1.199 64 F CB -0.068 38.829 39.000 -0.172 0.000 1.058 64 F HN 0.485 nan 8.300 nan 0.000 0.556 65 N N 7.909 126.282 118.700 -0.545 0.000 2.673 65 N HA 0.288 4.900 4.740 -0.213 0.000 0.265 65 N C -2.148 173.086 175.510 -0.460 0.000 1.709 65 N CA -1.418 51.328 53.050 -0.506 0.000 0.792 65 N CB 0.516 38.732 38.487 -0.453 0.000 1.286 65 N HN 0.270 nan 8.380 nan 0.000 0.506 66 P HA -0.042 nan 4.420 nan 0.000 0.225 66 P C 0.720 177.891 177.300 -0.215 0.000 1.148 66 P CA 0.752 63.616 63.100 -0.393 0.000 0.779 66 P CB 0.624 32.050 31.700 -0.457 0.000 0.780 67 L N -1.288 119.800 121.223 -0.226 0.000 2.728 67 L HA 0.211 4.423 4.340 -0.213 0.000 0.238 67 L C 0.859 177.686 176.870 -0.073 0.000 1.143 67 L CA -0.078 54.698 54.840 -0.107 0.000 0.937 67 L CB -0.272 41.731 42.059 -0.094 0.000 1.225 67 L HN -0.132 nan 8.230 nan 0.000 0.507 68 S N 0.946 116.595 115.700 -0.086 0.000 3.706 68 S HA -0.159 4.183 4.470 -0.213 0.000 0.363 68 S C 0.553 175.148 174.600 -0.008 0.000 0.999 68 S CA 0.456 58.628 58.200 -0.047 0.000 1.143 68 S CB -0.738 62.441 63.200 -0.036 0.000 0.902 68 S HN 0.445 nan 8.310 nan 0.000 0.476 69 R N 0.440 120.955 120.500 0.025 0.000 2.705 69 R HA 0.513 4.725 4.340 -0.213 0.000 0.246 69 R C 0.303 176.647 176.300 0.073 0.000 1.142 69 R CA -0.893 55.222 56.100 0.025 0.000 1.114 69 R CB 0.488 30.780 30.300 -0.014 0.000 1.256 69 R HN 0.316 nan 8.270 nan 0.000 0.536 70 K N 0.516 120.891 120.400 -0.042 0.000 2.098 70 K HA 0.132 4.324 4.320 -0.213 0.000 0.257 70 K C -0.163 176.146 176.600 -0.485 0.000 0.999 70 K CA -0.563 55.657 56.287 -0.111 0.000 0.924 70 K CB 0.546 33.001 32.500 -0.075 0.000 1.028 70 K HN 0.418 nan 8.250 nan 0.000 0.466 71 H N -0.508 118.112 119.070 -0.750 0.000 2.972 71 H HA 0.221 4.648 4.556 -0.215 0.000 0.343 71 H C 0.070 175.188 175.328 -0.349 0.000 1.054 71 H CA 1.390 56.957 56.048 -0.802 0.000 1.412 71 H CB 0.499 30.023 29.762 -0.397 0.000 1.385 71 H HN 0.680 nan 8.280 nan 0.000 0.600 72 G N 1.641 109.916 108.800 -0.875 0.000 2.682 72 G HA2 0.484 4.316 3.960 -0.213 0.000 0.303 72 G HA3 0.484 4.316 3.960 -0.213 0.000 0.303 72 G C -0.417 174.206 174.900 -0.461 0.000 1.341 72 G CA -0.488 44.309 45.100 -0.506 0.000 0.784 72 G HN 0.881 nan 8.290 nan 0.000 0.497 73 G N -0.769 107.909 108.800 -0.203 0.000 2.562 73 G HA2 0.539 4.371 3.960 -0.213 0.000 0.275 73 G HA3 0.539 4.371 3.960 -0.213 0.000 0.275 73 G C -0.998 173.863 174.900 -0.065 0.000 1.196 73 G CA -0.854 44.190 45.100 -0.092 0.000 0.908 73 G HN 0.336 nan 8.290 nan 0.000 0.524 74 P HA -0.064 nan 4.420 nan 0.000 0.218 74 P C 1.310 178.614 177.300 0.008 0.000 1.149 74 P CA 1.202 64.313 63.100 0.019 0.000 0.817 74 P CB 0.265 32.002 31.700 0.061 0.000 0.785 75 K N -0.719 119.683 120.400 0.003 0.000 2.365 75 K HA -0.015 4.178 4.320 -0.213 0.000 0.199 75 K C 0.370 176.961 176.600 -0.015 0.000 1.045 75 K CA 0.406 56.694 56.287 0.000 0.000 0.962 75 K CB -0.241 32.261 32.500 0.003 0.000 0.759 75 K HN 0.254 nan 8.250 nan 0.000 0.469 76 D N 0.789 121.167 120.400 -0.035 0.000 2.341 76 D HA -0.044 4.468 4.640 -0.213 0.000 0.245 76 D C 0.966 177.241 176.300 -0.043 0.000 1.106 76 D CA 0.107 54.079 54.000 -0.047 0.000 0.905 76 D CB 1.607 42.362 40.800 -0.075 0.000 1.202 76 D HN 0.042 nan 8.370 nan 0.000 0.426 77 E N 1.401 121.581 120.200 -0.035 0.000 2.072 77 E HA -0.225 3.997 4.350 -0.213 0.000 0.191 77 E C 0.344 176.915 176.600 -0.047 0.000 0.985 77 E CA 1.042 57.425 56.400 -0.030 0.000 0.801 77 E CB 0.089 29.777 29.700 -0.020 0.000 0.750 77 E HN 0.410 nan 8.360 nan 0.000 0.452 78 E N 0.994 121.156 120.200 -0.062 0.000 1.865 78 E HA 0.089 4.311 4.350 -0.213 0.000 0.269 78 E C -0.766 175.750 176.600 -0.141 0.000 1.177 78 E CA -0.258 56.091 56.400 -0.085 0.000 0.932 78 E CB -0.070 29.584 29.700 -0.076 0.000 1.066 78 E HN 0.278 nan 8.360 nan 0.000 0.405 79 R N 1.959 122.370 120.500 -0.148 0.000 2.764 79 R HA 0.448 4.660 4.340 -0.213 0.000 0.270 79 R C -0.825 175.375 176.300 -0.167 0.000 1.014 79 R CA -0.985 54.979 56.100 -0.226 0.000 0.904 79 R CB 0.710 30.910 30.300 -0.167 0.000 1.236 79 R HN 0.332 nan 8.270 nan 0.000 0.466 80 H N -0.149 118.848 119.070 -0.121 0.000 2.629 80 H HA 0.071 4.499 4.556 -0.214 0.000 0.357 80 H C 1.163 176.389 175.328 -0.170 0.000 1.121 80 H CA -0.624 55.341 56.048 -0.137 0.000 1.406 80 H CB 1.595 31.329 29.762 -0.047 0.000 1.456 80 H HN 0.289 nan 8.280 nan 0.000 0.579 81 V N 2.646 122.455 119.914 -0.175 0.000 2.380 81 V HA -0.261 3.732 4.120 -0.213 0.000 0.251 81 V C 2.325 178.412 176.094 -0.012 0.000 1.063 81 V CA 2.356 64.524 62.300 -0.219 0.000 1.055 81 V CB -0.767 30.722 31.823 -0.557 0.000 0.657 81 V HN 1.086 nan 8.190 nan 0.000 0.455 82 G N -0.734 108.092 108.800 0.044 0.000 2.776 82 G HA2 -0.093 3.739 3.960 -0.213 0.000 0.209 82 G HA3 -0.093 3.739 3.960 -0.213 0.000 0.209 82 G C 0.238 175.197 174.900 0.098 0.000 1.145 82 G CA -0.000 45.168 45.100 0.113 0.000 0.791 82 G HN 0.468 nan 8.290 nan 0.000 0.530 83 D N 0.713 121.176 120.400 0.105 0.000 2.383 83 D HA 0.202 4.714 4.640 -0.213 0.000 0.245 83 D C 0.980 177.364 176.300 0.140 0.000 1.263 83 D CA 0.058 54.141 54.000 0.139 0.000 0.936 83 D CB 1.137 41.923 40.800 -0.023 0.000 1.053 83 D HN 0.118 nan 8.370 nan 0.000 0.507 84 L N 1.450 122.792 121.223 0.198 0.000 2.818 84 L HA 0.251 4.463 4.340 -0.213 0.000 0.243 84 L C 1.535 178.555 176.870 0.250 0.000 1.185 84 L CA -0.282 54.674 54.840 0.194 0.000 0.988 84 L CB -0.157 41.996 42.059 0.157 0.000 1.292 84 L HN 0.554 nan 8.230 nan 0.000 0.519 85 G N 1.022 109.958 108.800 0.226 0.000 2.514 85 G HA2 -0.255 3.577 3.960 -0.213 0.000 0.265 85 G HA3 -0.255 3.577 3.960 -0.213 0.000 0.265 85 G C -0.205 174.807 174.900 0.187 0.000 1.150 85 G CA -0.371 44.840 45.100 0.185 0.000 0.959 85 G HN 0.304 nan 8.290 nan 0.000 0.556 86 N N 0.133 118.915 118.700 0.137 0.000 2.240 86 N HA 0.593 5.205 4.740 -0.213 0.000 0.302 86 N C -0.060 175.457 175.510 0.012 0.000 1.106 86 N CA 0.224 53.331 53.050 0.094 0.000 0.778 86 N CB 2.423 40.949 38.487 0.065 0.000 1.431 86 N HN 1.166 nan 8.380 nan 0.000 0.479 87 V N -1.180 118.698 119.914 -0.060 0.000 2.713 87 V HA 0.692 4.684 4.120 -0.213 0.000 0.307 87 V C 0.170 176.253 176.094 -0.019 0.000 1.052 87 V CA -0.358 61.847 62.300 -0.159 0.000 0.967 87 V CB 1.546 33.138 31.823 -0.384 0.000 1.019 87 V HN 0.542 nan 8.190 nan 0.000 0.459 88 T N 3.276 117.816 114.554 -0.024 0.000 2.786 88 T HA 0.764 4.987 4.350 -0.213 0.000 0.283 88 T C 0.001 174.717 174.700 0.028 0.000 0.992 88 T CA 0.061 62.174 62.100 0.021 0.000 0.954 88 T CB 1.256 70.124 68.868 0.001 0.000 0.934 88 T HN 1.307 nan 8.240 nan 0.000 0.440 89 A N 3.238 126.108 122.820 0.084 0.000 2.312 89 A HA 0.723 4.915 4.320 -0.213 0.000 0.328 89 A C 0.131 177.740 177.584 0.041 0.000 1.158 89 A CA -0.923 51.146 52.037 0.053 0.000 0.821 89 A CB 0.474 19.516 19.000 0.069 0.000 1.170 89 A HN 0.867 nan 8.150 nan 0.000 0.490 90 D N 0.841 121.253 120.400 0.020 0.000 2.447 90 D HA 0.215 4.728 4.640 -0.213 0.000 0.265 90 D C 0.752 177.063 176.300 0.018 0.000 1.250 90 D CA -0.504 53.505 54.000 0.014 0.000 1.046 90 D CB 0.472 41.274 40.800 0.004 0.000 1.095 90 D HN 0.243 nan 8.370 nan 0.000 0.555 91 K N -0.625 119.783 120.400 0.013 0.000 2.152 91 K HA -0.127 4.066 4.320 -0.213 0.000 0.206 91 K C 0.957 177.562 176.600 0.010 0.000 1.048 91 K CA 1.013 57.308 56.287 0.013 0.000 0.933 91 K CB -0.336 32.169 32.500 0.008 0.000 0.721 91 K HN 0.450 nan 8.250 nan 0.000 0.447 92 D N -0.293 120.110 120.400 0.005 0.000 2.371 92 D HA -0.021 4.491 4.640 -0.213 0.000 0.221 92 D C 0.928 177.226 176.300 -0.002 0.000 0.986 92 D CA 0.875 54.875 54.000 0.000 0.000 0.899 92 D CB 0.107 40.906 40.800 -0.003 0.000 0.902 92 D HN 0.429 nan 8.370 nan 0.000 0.530 93 G N -0.255 108.546 108.800 0.002 0.000 2.143 93 G HA2 -0.253 3.579 3.960 -0.213 0.000 0.249 93 G HA3 -0.253 3.579 3.960 -0.213 0.000 0.249 93 G C 0.204 175.090 174.900 -0.024 0.000 0.981 93 G CA 0.292 45.389 45.100 -0.005 0.000 0.665 93 G HN 0.271 nan 8.290 nan 0.000 0.528 94 V N 0.590 120.493 119.914 -0.020 0.000 2.398 94 V HA 0.804 4.796 4.120 -0.213 0.000 0.286 94 V C 0.499 176.573 176.094 -0.034 0.000 1.026 94 V CA -0.188 62.092 62.300 -0.032 0.000 0.868 94 V CB 1.663 33.471 31.823 -0.024 0.000 0.982 94 V HN 1.169 nan 8.190 nan 0.000 0.443 95 A N 3.384 126.169 122.820 -0.059 0.000 2.287 95 A HA 0.668 4.860 4.320 -0.213 0.000 0.317 95 A C -0.688 176.845 177.584 -0.084 0.000 1.220 95 A CA -0.496 51.498 52.037 -0.071 0.000 0.835 95 A CB 0.717 19.654 19.000 -0.103 0.000 1.180 95 A HN 0.842 nan 8.150 nan 0.000 0.500 96 D N 1.506 121.868 120.400 -0.063 0.000 2.232 96 D HA 0.502 5.014 4.640 -0.213 0.000 0.242 96 D C -0.733 175.528 176.300 -0.065 0.000 1.093 96 D CA 0.189 54.161 54.000 -0.048 0.000 0.845 96 D CB 1.415 42.203 40.800 -0.019 0.000 1.124 96 D HN 0.229 nan 8.370 nan 0.000 0.467 97 V N 2.689 122.565 119.914 -0.063 0.000 2.417 97 V HA 0.589 4.582 4.120 -0.213 0.000 0.291 97 V C -0.324 175.786 176.094 0.027 0.000 1.024 97 V CA -0.549 61.699 62.300 -0.088 0.000 0.861 97 V CB 1.571 33.275 31.823 -0.199 0.000 0.985 97 V HN 0.561 nan 8.190 nan 0.000 0.436 98 S N 6.096 121.814 115.700 0.030 0.000 2.511 98 S HA 0.653 4.995 4.470 -0.213 0.000 0.233 98 S C -1.167 173.471 174.600 0.063 0.000 1.104 98 S CA -0.350 57.894 58.200 0.074 0.000 1.129 98 S CB 0.223 63.444 63.200 0.035 0.000 1.159 98 S HN 0.566 nan 8.310 nan 0.000 0.451 99 I N 3.030 123.662 120.570 0.103 0.000 2.608 99 I HA 0.504 4.546 4.170 -0.213 0.000 0.295 99 I C -0.344 175.845 176.117 0.119 0.000 1.049 99 I CA -0.586 60.780 61.300 0.110 0.000 1.063 99 I CB 2.197 40.293 38.000 0.160 0.000 1.248 99 I HN 0.559 nan 8.210 nan 0.000 0.424 100 E N 4.459 124.717 120.200 0.097 0.000 2.187 100 E HA 0.393 4.615 4.350 -0.213 0.000 0.268 100 E C -1.794 174.870 176.600 0.106 0.000 0.896 100 E CA -0.558 55.903 56.400 0.102 0.000 0.766 100 E CB 1.983 31.723 29.700 0.068 0.000 1.142 100 E HN 0.542 nan 8.360 nan 0.000 0.408 101 D N 1.443 121.920 120.400 0.127 0.000 2.780 101 D HA 0.147 4.660 4.640 -0.213 0.000 0.242 101 D C 0.229 176.597 176.300 0.113 0.000 1.135 101 D CA -0.410 53.662 54.000 0.120 0.000 0.859 101 D CB 1.647 42.533 40.800 0.143 0.000 1.530 101 D HN 0.304 nan 8.370 nan 0.000 0.493 102 S N 1.408 117.164 115.700 0.093 0.000 2.524 102 S HA 0.050 4.393 4.470 -0.213 0.000 0.216 102 S C 1.169 175.830 174.600 0.102 0.000 0.987 102 S CA 0.115 58.365 58.200 0.085 0.000 0.909 102 S CB 0.308 63.545 63.200 0.062 0.000 0.781 102 S HN 0.303 nan 8.310 nan 0.000 0.521 103 V N 2.206 122.190 119.914 0.116 0.000 2.922 103 V HA 0.339 4.331 4.120 -0.213 0.000 0.242 103 V C 1.263 177.478 176.094 0.202 0.000 1.094 103 V CA 0.289 62.680 62.300 0.151 0.000 1.106 103 V CB -0.369 31.507 31.823 0.089 0.000 0.799 103 V HN 0.674 nan 8.190 nan 0.000 0.474 104 I N -0.894 119.774 120.570 0.162 0.000 2.938 104 I HA 0.467 4.509 4.170 -0.213 0.000 0.285 104 I C 0.136 176.358 176.117 0.174 0.000 1.182 104 I CA 0.626 62.034 61.300 0.181 0.000 1.388 104 I CB 0.761 38.857 38.000 0.160 0.000 1.390 104 I HN 0.116 nan 8.210 nan 0.000 0.600 105 S N 3.137 118.933 115.700 0.159 0.000 2.618 105 S HA 0.581 4.924 4.470 -0.213 0.000 0.277 105 S C -0.102 174.525 174.600 0.045 0.000 1.138 105 S CA -0.917 57.348 58.200 0.109 0.000 0.844 105 S CB 1.647 64.912 63.200 0.109 0.000 1.127 105 S HN 0.703 nan 8.310 nan 0.000 0.474 106 L N 2.394 123.634 121.223 0.028 0.000 2.818 106 L HA 0.382 4.594 4.340 -0.213 0.000 0.243 106 L C 0.195 177.061 176.870 -0.007 0.000 1.185 106 L CA -0.131 54.698 54.840 -0.018 0.000 0.988 106 L CB -0.102 41.953 42.059 -0.007 0.000 1.292 106 L HN 0.669 nan 8.230 nan 0.000 0.519 107 S N -1.996 113.712 115.700 0.014 0.000 2.643 107 S HA 0.826 5.169 4.470 -0.213 0.000 0.270 107 S C -0.056 174.559 174.600 0.025 0.000 1.166 107 S CA -0.224 57.984 58.200 0.012 0.000 0.815 107 S CB 1.944 65.150 63.200 0.010 0.000 1.139 107 S HN 0.320 nan 8.310 nan 0.000 0.472 108 G N 1.186 109.997 108.800 0.020 0.000 2.698 108 G HA2 -0.189 3.643 3.960 -0.213 0.000 0.233 108 G HA3 -0.189 3.643 3.960 -0.213 0.000 0.233 108 G C 0.028 174.964 174.900 0.060 0.000 1.352 108 G CA 0.657 45.768 45.100 0.019 0.000 0.879 108 G HN 1.038 nan 8.290 nan 0.000 0.567 109 D N -0.807 119.627 120.400 0.057 0.000 2.312 109 D HA 0.018 4.530 4.640 -0.213 0.000 0.211 109 D C 1.783 178.304 176.300 0.369 0.000 0.964 109 D CA 1.368 55.462 54.000 0.156 0.000 0.877 109 D CB -0.179 40.691 40.800 0.117 0.000 0.924 109 D HN 0.592 nan 8.370 nan 0.000 0.515 110 H N -0.993 118.159 119.070 0.136 0.000 2.537 110 H HA 0.187 4.615 4.556 -0.214 0.000 0.295 110 H C 0.178 175.661 175.328 0.258 0.000 1.054 110 H CA -0.854 55.331 56.048 0.229 0.000 1.156 110 H CB 0.085 29.919 29.762 0.121 0.000 1.468 110 H HN 0.087 nan 8.280 nan 0.000 0.551 111 C N 2.150 121.595 119.300 0.242 0.000 2.632 111 C HA 0.073 4.405 4.460 -0.213 0.000 0.415 111 C C 2.022 176.934 174.990 -0.130 0.000 1.332 111 C CA -0.317 58.732 59.018 0.050 0.000 1.874 111 C CB -1.163 26.579 27.740 0.003 0.000 2.596 111 C HN 0.704 nan 8.230 nan 0.000 0.590 112 I N 3.945 124.400 120.570 -0.193 0.000 3.968 112 I HA 0.353 4.396 4.170 -0.213 0.000 0.328 112 I C 0.501 176.407 176.117 -0.352 0.000 1.290 112 I CA -0.075 61.010 61.300 -0.359 0.000 1.163 112 I CB -0.304 37.518 38.000 -0.297 0.000 1.024 112 I HN 0.471 nan 8.210 nan 0.000 0.413 113 I N 3.785 124.193 120.570 -0.270 0.000 2.668 113 I HA 0.139 4.181 4.170 -0.213 0.000 0.285 113 I C 1.449 177.454 176.117 -0.186 0.000 1.168 113 I CA 1.410 62.577 61.300 -0.222 0.000 1.424 113 I CB 0.388 38.296 38.000 -0.153 0.000 1.377 113 I HN 0.565 nan 8.210 nan 0.000 0.560 114 G N 4.960 113.664 108.800 -0.159 0.000 2.157 114 G HA2 -0.222 3.610 3.960 -0.213 0.000 0.248 114 G HA3 -0.222 3.610 3.960 -0.213 0.000 0.248 114 G C 0.336 175.164 174.900 -0.120 0.000 0.979 114 G CA -0.373 44.659 45.100 -0.114 0.000 0.650 114 G HN 0.594 nan 8.290 nan 0.000 0.529 115 R N -0.487 119.902 120.500 -0.184 0.000 2.810 115 R HA 0.692 4.904 4.340 -0.213 0.000 0.245 115 R C -0.497 175.734 176.300 -0.116 0.000 1.168 115 R CA -0.408 55.583 56.100 -0.181 0.000 1.096 115 R CB 0.824 30.908 30.300 -0.359 0.000 1.259 115 R HN 0.111 nan 8.270 nan 0.000 0.518 116 T N 1.734 116.252 114.554 -0.059 0.000 2.794 116 T HA 0.283 4.505 4.350 -0.213 0.000 0.280 116 T C -0.759 173.932 174.700 -0.016 0.000 0.987 116 T CA -0.569 61.514 62.100 -0.029 0.000 0.993 116 T CB 0.967 69.829 68.868 -0.010 0.000 0.939 116 T HN 0.136 nan 8.240 nan 0.000 0.449 117 L N 5.280 126.486 121.223 -0.029 0.000 2.292 117 L HA 0.646 4.858 4.340 -0.213 0.000 0.284 117 L C -0.908 175.927 176.870 -0.058 0.000 1.065 117 L CA -0.121 54.693 54.840 -0.044 0.000 0.806 117 L CB 0.837 42.894 42.059 -0.004 0.000 1.175 117 L HN 0.419 nan 8.230 nan 0.000 0.431 118 V N 5.670 125.543 119.914 -0.069 0.000 2.588 118 V HA 0.486 4.478 4.120 -0.213 0.000 0.304 118 V C -0.593 175.477 176.094 -0.040 0.000 1.042 118 V CA -0.803 61.415 62.300 -0.137 0.000 0.877 118 V CB 1.949 33.551 31.823 -0.368 0.000 0.996 118 V HN 0.558 nan 8.190 nan 0.000 0.425 119 V N 4.842 124.738 119.914 -0.030 0.000 2.483 119 V HA 0.588 4.580 4.120 -0.213 0.000 0.295 119 V C -0.404 175.643 176.094 -0.077 0.000 1.035 119 V CA -0.172 62.176 62.300 0.081 0.000 0.896 119 V CB 1.393 33.273 31.823 0.094 0.000 0.986 119 V HN 0.905 nan 8.190 nan 0.000 0.447 120 H N 3.549 122.703 119.070 0.141 0.000 2.544 120 H HA 0.306 4.735 4.556 -0.212 0.000 0.342 120 H C 0.656 176.137 175.328 0.255 0.000 1.185 120 H CA 0.065 56.216 56.048 0.172 0.000 1.264 120 H CB 2.040 31.923 29.762 0.201 0.000 1.607 120 H HN 0.863 nan 8.280 nan 0.000 0.550 121 E N 1.317 121.718 120.200 0.334 0.000 2.085 121 E HA -0.122 4.100 4.350 -0.213 0.000 0.194 121 E C -0.312 176.436 176.600 0.246 0.000 0.994 121 E CA 1.325 57.890 56.400 0.274 0.000 0.801 121 E CB 0.375 30.184 29.700 0.182 0.000 0.743 121 E HN 0.421 nan 8.360 nan 0.000 0.453 122 K N -0.891 119.615 120.400 0.177 0.000 2.378 122 K HA 0.559 4.751 4.320 -0.213 0.000 0.244 122 K C -0.946 175.662 176.600 0.014 0.000 1.039 122 K CA -0.607 55.698 56.287 0.030 0.000 0.863 122 K CB 1.660 34.187 32.500 0.044 0.000 1.326 122 K HN 0.054 nan 8.250 nan 0.000 0.460 123 A N 1.092 123.888 122.820 -0.040 0.000 2.498 123 A HA 0.016 4.208 4.320 -0.213 0.000 0.239 123 A C -0.329 177.289 177.584 0.058 0.000 1.068 123 A CA 0.164 52.200 52.037 -0.003 0.000 0.766 123 A CB 0.028 19.016 19.000 -0.021 0.000 1.003 123 A HN 0.634 nan 8.150 nan 0.000 0.497 124 D N 1.196 121.660 120.400 0.106 0.000 2.295 124 D HA 0.176 4.688 4.640 -0.213 0.000 0.248 124 D C 0.321 176.704 176.300 0.139 0.000 1.154 124 D CA -0.218 53.886 54.000 0.174 0.000 0.857 124 D CB 1.014 41.998 40.800 0.306 0.000 1.117 124 D HN 0.535 nan 8.370 nan 0.000 0.468 125 D N 3.709 124.181 120.400 0.120 0.000 2.363 125 D HA -0.071 4.441 4.640 -0.213 0.000 0.226 125 D C 1.120 177.478 176.300 0.096 0.000 1.020 125 D CA -0.031 54.020 54.000 0.085 0.000 0.892 125 D CB -0.386 40.447 40.800 0.056 0.000 0.900 125 D HN 0.528 nan 8.370 nan 0.000 0.531 126 L N -1.229 120.088 121.223 0.155 0.000 3.898 126 L HA -0.210 4.002 4.340 -0.213 0.000 0.407 126 L C 1.339 178.229 176.870 0.033 0.000 1.207 126 L CA 0.057 54.942 54.840 0.075 0.000 0.931 126 L CB -2.139 39.941 42.059 0.034 0.000 2.014 126 L HN 0.435 nan 8.230 nan 0.000 0.858 127 G N -0.780 108.105 108.800 0.142 0.000 2.175 127 G HA2 -0.336 3.496 3.960 -0.213 0.000 0.265 127 G HA3 -0.336 3.496 3.960 -0.213 0.000 0.265 127 G C 0.790 175.710 174.900 0.033 0.000 0.979 127 G CA 0.777 45.935 45.100 0.095 0.000 0.663 127 G HN 0.387 nan 8.290 nan 0.000 0.533 128 K N 0.727 121.145 120.400 0.031 0.000 2.387 128 K HA 0.264 4.456 4.320 -0.213 0.000 0.198 128 K C 1.637 178.247 176.600 0.016 0.000 1.022 128 K CA 0.489 56.785 56.287 0.015 0.000 1.128 128 K CB 0.407 32.914 32.500 0.012 0.000 0.853 128 K HN 0.470 nan 8.250 nan 0.000 0.523 129 G N -0.146 108.668 108.800 0.023 0.000 2.570 129 G HA2 0.256 4.088 3.960 -0.213 0.000 0.276 129 G HA3 0.256 4.088 3.960 -0.213 0.000 0.276 129 G C 1.044 175.949 174.900 0.009 0.000 1.346 129 G CA 0.005 45.115 45.100 0.017 0.000 1.034 129 G HN 0.156 nan 8.290 nan 0.000 0.512 130 G N -0.300 108.503 108.800 0.005 0.000 2.426 130 G HA2 0.010 3.842 3.960 -0.213 0.000 0.214 130 G HA3 0.010 3.842 3.960 -0.213 0.000 0.214 130 G C 0.827 175.726 174.900 -0.001 0.000 1.156 130 G CA 0.849 45.950 45.100 0.002 0.000 0.802 130 G HN 0.753 nan 8.290 nan 0.000 0.534 131 N N 0.408 119.107 118.700 -0.003 0.000 2.643 131 N HA 0.259 4.871 4.740 -0.213 0.000 0.305 131 N C 1.006 176.510 175.510 -0.010 0.000 1.283 131 N CA -0.032 53.014 53.050 -0.006 0.000 0.946 131 N CB 0.497 38.979 38.487 -0.008 0.000 1.149 131 N HN 0.176 nan 8.380 nan 0.000 0.600 132 E N -0.481 119.711 120.200 -0.013 0.000 2.208 132 E HA -0.115 4.108 4.350 -0.213 0.000 0.193 132 E C 0.935 177.518 176.600 -0.029 0.000 0.988 132 E CA 1.250 57.639 56.400 -0.018 0.000 0.828 132 E CB -0.294 29.396 29.700 -0.016 0.000 0.763 132 E HN 0.641 nan 8.360 nan 0.000 0.478 133 E N 0.632 120.812 120.200 -0.033 0.000 2.204 133 E HA -0.121 4.101 4.350 -0.213 0.000 0.195 133 E C 1.908 178.463 176.600 -0.075 0.000 0.990 133 E CA 1.113 57.480 56.400 -0.056 0.000 0.821 133 E CB -0.293 29.380 29.700 -0.045 0.000 0.750 133 E HN 0.275 nan 8.360 nan 0.000 0.477 134 S N -0.303 115.373 115.700 -0.040 0.000 2.383 134 S HA -0.176 4.166 4.470 -0.213 0.000 0.229 134 S C 1.985 176.588 174.600 0.004 0.000 1.030 134 S CA 1.790 59.981 58.200 -0.016 0.000 1.002 134 S CB -0.398 62.810 63.200 0.013 0.000 0.829 134 S HN 0.556 nan 8.310 nan 0.000 0.467 135 T N -2.111 112.437 114.554 -0.010 0.000 3.129 135 T HA 0.280 4.502 4.350 -0.213 0.000 0.251 135 T C 1.286 175.984 174.700 -0.003 0.000 1.117 135 T CA 0.216 62.321 62.100 0.008 0.000 1.034 135 T CB 0.049 68.911 68.868 -0.011 0.000 0.968 135 T HN 0.365 nan 8.240 nan 0.000 0.526 136 K N 0.676 121.026 120.400 -0.084 0.000 2.353 136 K HA 0.138 4.331 4.320 -0.213 0.000 0.206 136 K C 2.130 178.478 176.600 -0.420 0.000 1.191 136 K CA 1.028 57.239 56.287 -0.128 0.000 0.897 136 K CB 0.522 32.945 32.500 -0.128 0.000 1.283 136 K HN 0.406 nan 8.250 nan 0.000 0.477 137 T N -3.329 110.909 114.554 -0.527 0.000 2.975 137 T HA 0.215 4.438 4.350 -0.213 0.000 0.261 137 T C 1.278 175.566 174.700 -0.687 0.000 0.984 137 T CA 0.449 62.136 62.100 -0.688 0.000 0.911 137 T CB 1.012 69.676 68.868 -0.340 0.000 1.127 137 T HN 0.303 nan 8.240 nan 0.000 0.514 138 G N 2.591 111.051 108.800 -0.565 0.000 2.168 138 G HA2 -0.358 3.474 3.960 -0.213 0.000 0.257 138 G HA3 -0.358 3.474 3.960 -0.213 0.000 0.257 138 G C 0.271 175.139 174.900 -0.054 0.000 0.997 138 G CA 0.159 45.158 45.100 -0.167 0.000 0.708 138 G HN 0.813 nan 8.290 nan 0.000 0.520 139 N N -2.277 116.369 118.700 -0.090 0.000 2.740 139 N HA -0.177 4.436 4.740 -0.213 0.000 0.248 139 N C 1.297 176.805 175.510 -0.004 0.000 1.062 139 N CA 1.152 54.182 53.050 -0.034 0.000 0.704 139 N CB -1.037 37.444 38.487 -0.010 0.000 0.968 139 N HN 1.374 nan 8.380 nan 0.000 0.547 140 A N -0.101 122.703 122.820 -0.026 0.000 2.238 140 A HA 0.563 4.755 4.320 -0.213 0.000 0.210 140 A C 1.662 179.307 177.584 0.101 0.000 1.179 140 A CA 1.221 53.264 52.037 0.011 0.000 0.827 140 A CB -0.108 18.851 19.000 -0.069 0.000 0.856 140 A HN 1.076 nan 8.150 nan 0.000 0.488 141 G N -0.216 108.645 108.800 0.102 0.000 2.542 141 G HA2 -0.095 3.737 3.960 -0.213 0.000 0.235 141 G HA3 -0.095 3.737 3.960 -0.213 0.000 0.235 141 G C 0.465 175.537 174.900 0.286 0.000 1.286 141 G CA 0.365 45.560 45.100 0.157 0.000 0.904 141 G HN 1.728 nan 8.290 nan 0.000 0.577 142 S N -0.251 115.579 115.700 0.216 0.000 2.617 142 S HA 0.594 4.936 4.470 -0.213 0.000 0.259 142 S C 0.457 175.158 174.600 0.169 0.000 1.301 142 S CA 0.433 58.740 58.200 0.178 0.000 0.984 142 S CB 0.889 64.148 63.200 0.099 0.000 0.954 142 S HN 0.843 nan 8.310 nan 0.000 0.572 143 R N 1.002 121.513 120.500 0.018 0.000 2.215 143 R HA 0.399 4.611 4.340 -0.213 0.000 0.336 143 R C 0.387 176.628 176.300 -0.098 0.000 0.996 143 R CA -0.342 55.654 56.100 -0.172 0.000 0.847 143 R CB 0.666 30.843 30.300 -0.206 0.000 1.127 143 R HN 0.624 nan 8.270 nan 0.000 0.465 144 L N 1.381 122.547 121.223 -0.095 0.000 2.202 144 L HA 0.243 4.455 4.340 -0.213 0.000 0.205 144 L C 0.766 177.594 176.870 -0.071 0.000 1.083 144 L CA 0.557 55.364 54.840 -0.055 0.000 0.790 144 L CB 0.152 42.182 42.059 -0.048 0.000 0.942 144 L HN 0.628 nan 8.230 nan 0.000 0.452 145 A N -1.087 121.678 122.820 -0.092 0.000 2.604 145 A HA 0.621 4.814 4.320 -0.213 0.000 0.295 145 A C -1.145 176.390 177.584 -0.083 0.000 1.067 145 A CA -0.576 51.418 52.037 -0.072 0.000 0.683 145 A CB 1.220 20.186 19.000 -0.056 0.000 1.281 145 A HN 0.236 nan 8.150 nan 0.000 0.407 146 c N -0.915 117.646 118.600 -0.066 0.000 3.320 146 c HA 1.069 5.511 4.570 -0.213 0.000 0.335 146 c C 0.114 174.182 174.090 -0.037 0.000 1.430 146 c CA -0.096 56.194 56.329 -0.066 0.000 1.271 146 c CB 1.213 43.659 42.510 -0.106 0.000 1.609 146 c HN 2.517 nan 8.230 nan 0.000 0.457 147 G N -0.311 108.472 108.800 -0.027 0.000 2.601 147 G HA2 0.614 4.446 3.960 -0.213 0.000 0.291 147 G HA3 0.614 4.446 3.960 -0.213 0.000 0.291 147 G C -1.667 173.223 174.900 -0.017 0.000 1.456 147 G CA -0.427 44.663 45.100 -0.016 0.000 0.804 147 G HN 1.317 nan 8.290 nan 0.000 0.499 148 V N 1.018 120.921 119.914 -0.020 0.000 2.649 148 V HA 0.344 4.336 4.120 -0.213 0.000 0.292 148 V C 0.568 176.639 176.094 -0.039 0.000 1.055 148 V CA -0.376 61.905 62.300 -0.033 0.000 1.023 148 V CB 1.297 33.102 31.823 -0.030 0.000 0.992 148 V HN 0.543 nan 8.190 nan 0.000 0.480 149 I N 3.870 124.392 120.570 -0.081 0.000 2.396 149 I HA 0.488 4.530 4.170 -0.213 0.000 0.289 149 I C 0.922 176.970 176.117 -0.115 0.000 1.056 149 I CA 0.483 61.710 61.300 -0.121 0.000 1.365 149 I CB 0.770 38.594 38.000 -0.294 0.000 1.407 149 I HN 0.750 nan 8.210 nan 0.000 0.509 150 G N 6.484 115.240 108.800 -0.073 0.000 2.473 150 G HA2 0.685 4.517 3.960 -0.213 0.000 0.321 150 G HA3 0.685 4.517 3.960 -0.213 0.000 0.321 150 G C -0.476 174.394 174.900 -0.050 0.000 1.200 150 G CA -0.827 44.239 45.100 -0.056 0.000 0.963 150 G HN 0.476 nan 8.290 nan 0.000 0.483 151 I N 0.979 121.524 120.570 -0.041 0.000 2.588 151 I HA 0.386 4.428 4.170 -0.213 0.000 0.283 151 I C 0.827 176.940 176.117 -0.006 0.000 1.119 151 I CA -0.094 61.191 61.300 -0.025 0.000 1.419 151 I CB 1.209 39.197 38.000 -0.021 0.000 1.394 151 I HN 0.501 nan 8.210 nan 0.000 0.562 152 A N 5.901 128.727 122.820 0.010 0.000 2.350 152 A HA 0.488 4.680 4.320 -0.213 0.000 0.318 152 A C -0.386 177.214 177.584 0.026 0.000 1.132 152 A CA -0.602 51.447 52.037 0.019 0.000 0.811 152 A CB 1.543 20.560 19.000 0.028 0.000 1.313 152 A HN 0.745 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.816 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.212 4.340 -0.213 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481